data_25538 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25538 _Entry.Title ; Mdmx-SJ212 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-17 _Entry.Accession_date 2015-03-17 _Entry.Last_release_date 2016-01-25 _Entry.Original_release_date 2016-01-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.93 _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 Christy Grace . R. . . 25538 2 Richard Kriwacki . W. . . 25538 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25538 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID MDMX . 25538 'negative regulators of p53' . 25538 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25538 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 401 25538 '15N chemical shifts' 96 25538 '1H chemical shifts' 708 25538 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-01-25 . original BMRB . 25538 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N0W 'BMRB Entry Tracking System' 25538 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25538 _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 ; Monitoring ligand induced protein ordering in drug discovery ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Christy Grace . . . . 25538 1 2 Richard Kriwacki . . . . 25538 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25538 _Assembly.ID 1 _Assembly.Name Mdmx-SJ212 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 25538 1 2 'CARBOXYMYCOBACTIN T' 2 $entity_48L B . yes native no no . . . 25538 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25538 _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 ; QINQVRPKLPLLKILHAAGA QGEMFTVKEVMHYLGQYIMV KQLYDQQEQHMVYCGGDLLG ELLGRQSFSVKDPSPLYDML RKNLVTLAT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage 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 . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10160.976 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 23 GLN . 25538 1 2 24 ILE . 25538 1 3 25 ASN . 25538 1 4 26 GLN . 25538 1 5 27 VAL . 25538 1 6 28 ARG . 25538 1 7 29 PRO . 25538 1 8 30 LYS . 25538 1 9 31 LEU . 25538 1 10 32 PRO . 25538 1 11 33 LEU . 25538 1 12 34 LEU . 25538 1 13 35 LYS . 25538 1 14 36 ILE . 25538 1 15 37 LEU . 25538 1 16 38 HIS . 25538 1 17 39 ALA . 25538 1 18 40 ALA . 25538 1 19 41 GLY . 25538 1 20 42 ALA . 25538 1 21 43 GLN . 25538 1 22 44 GLY . 25538 1 23 45 GLU . 25538 1 24 46 MET . 25538 1 25 47 PHE . 25538 1 26 48 THR . 25538 1 27 49 VAL . 25538 1 28 50 LYS . 25538 1 29 51 GLU . 25538 1 30 52 VAL . 25538 1 31 53 MET . 25538 1 32 54 HIS . 25538 1 33 55 TYR . 25538 1 34 56 LEU . 25538 1 35 57 GLY . 25538 1 36 58 GLN . 25538 1 37 59 TYR . 25538 1 38 60 ILE . 25538 1 39 61 MET . 25538 1 40 62 VAL . 25538 1 41 63 LYS . 25538 1 42 64 GLN . 25538 1 43 65 LEU . 25538 1 44 66 TYR . 25538 1 45 67 ASP . 25538 1 46 68 GLN . 25538 1 47 69 GLN . 25538 1 48 70 GLU . 25538 1 49 71 GLN . 25538 1 50 72 HIS . 25538 1 51 73 MET . 25538 1 52 74 VAL . 25538 1 53 75 TYR . 25538 1 54 76 CYS . 25538 1 55 77 GLY . 25538 1 56 78 GLY . 25538 1 57 79 ASP . 25538 1 58 80 LEU . 25538 1 59 81 LEU . 25538 1 60 82 GLY . 25538 1 61 83 GLU . 25538 1 62 84 LEU . 25538 1 63 85 LEU . 25538 1 64 86 GLY . 25538 1 65 87 ARG . 25538 1 66 88 GLN . 25538 1 67 89 SER . 25538 1 68 90 PHE . 25538 1 69 91 SER . 25538 1 70 92 VAL . 25538 1 71 93 LYS . 25538 1 72 94 ASP . 25538 1 73 95 PRO . 25538 1 74 96 SER . 25538 1 75 97 PRO . 25538 1 76 98 LEU . 25538 1 77 99 TYR . 25538 1 78 100 ASP . 25538 1 79 101 MET . 25538 1 80 102 LEU . 25538 1 81 103 ARG . 25538 1 82 104 LYS . 25538 1 83 105 ASN . 25538 1 84 106 LEU . 25538 1 85 107 VAL . 25538 1 86 108 THR . 25538 1 87 109 LEU . 25538 1 88 110 ALA . 25538 1 89 111 THR . 25538 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 . GLN 1 1 25538 1 . ILE 2 2 25538 1 . ASN 3 3 25538 1 . GLN 4 4 25538 1 . VAL 5 5 25538 1 . ARG 6 6 25538 1 . PRO 7 7 25538 1 . LYS 8 8 25538 1 . LEU 9 9 25538 1 . PRO 10 10 25538 1 . LEU 11 11 25538 1 . LEU 12 12 25538 1 . LYS 13 13 25538 1 . ILE 14 14 25538 1 . LEU 15 15 25538 1 . HIS 16 16 25538 1 . ALA 17 17 25538 1 . ALA 18 18 25538 1 . GLY 19 19 25538 1 . ALA 20 20 25538 1 . GLN 21 21 25538 1 . GLY 22 22 25538 1 . GLU 23 23 25538 1 . MET 24 24 25538 1 . PHE 25 25 25538 1 . THR 26 26 25538 1 . VAL 27 27 25538 1 . LYS 28 28 25538 1 . GLU 29 29 25538 1 . VAL 30 30 25538 1 . MET 31 31 25538 1 . HIS 32 32 25538 1 . TYR 33 33 25538 1 . LEU 34 34 25538 1 . GLY 35 35 25538 1 . GLN 36 36 25538 1 . TYR 37 37 25538 1 . ILE 38 38 25538 1 . MET 39 39 25538 1 . VAL 40 40 25538 1 . LYS 41 41 25538 1 . GLN 42 42 25538 1 . LEU 43 43 25538 1 . TYR 44 44 25538 1 . ASP 45 45 25538 1 . GLN 46 46 25538 1 . GLN 47 47 25538 1 . GLU 48 48 25538 1 . GLN 49 49 25538 1 . HIS 50 50 25538 1 . MET 51 51 25538 1 . VAL 52 52 25538 1 . TYR 53 53 25538 1 . CYS 54 54 25538 1 . GLY 55 55 25538 1 . GLY 56 56 25538 1 . ASP 57 57 25538 1 . LEU 58 58 25538 1 . LEU 59 59 25538 1 . GLY 60 60 25538 1 . GLU 61 61 25538 1 . LEU 62 62 25538 1 . LEU 63 63 25538 1 . GLY 64 64 25538 1 . ARG 65 65 25538 1 . GLN 66 66 25538 1 . SER 67 67 25538 1 . PHE 68 68 25538 1 . SER 69 69 25538 1 . VAL 70 70 25538 1 . LYS 71 71 25538 1 . ASP 72 72 25538 1 . PRO 73 73 25538 1 . SER 74 74 25538 1 . PRO 75 75 25538 1 . LEU 76 76 25538 1 . TYR 77 77 25538 1 . ASP 78 78 25538 1 . MET 79 79 25538 1 . LEU 80 80 25538 1 . ARG 81 81 25538 1 . LYS 82 82 25538 1 . ASN 83 83 25538 1 . LEU 84 84 25538 1 . VAL 85 85 25538 1 . THR 86 86 25538 1 . LEU 87 87 25538 1 . ALA 88 88 25538 1 . THR 89 89 25538 1 stop_ save_ save_entity_48L _Entity.Sf_category entity _Entity.Sf_framecode entity_48L _Entity.Entry_ID 25538 _Entity.ID 2 _Entity.BMRB_code 48L _Entity.Name entity_48L _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 48L _Entity.Nonpolymer_comp_label $chem_comp_48L _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 643.931 _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-({(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one ; BMRB 25538 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; 4-({(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one ; BMRB 25538 2 48L 'Three letter code' 25538 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 48L $chem_comp_48L 25538 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 25538 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25538 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 25538 _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' . . . Escherichia coli . . . . . . BL21(DE3) . . . 25538 1 2 2 $entity_48L . 'chemical synthesis' . . . . . . . . . . . . . . . . 25538 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_48L _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_48L _Chem_comp.Entry_ID 25538 _Chem_comp.ID 48L _Chem_comp.Provenance PDB _Chem_comp.Name ; 4-({(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 48L _Chem_comp.PDB_code 48L _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-03-29 _Chem_comp.Modified_date 2015-03-29 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 48L _Chem_comp.Number_atoms_all 70 _Chem_comp.Number_atoms_nh 41 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C30H29BrClFN4O4/c1-17(2)41-25-15-21(40-3)9-10-22(25)29-35-27(23-14-19(31)6-11-24(23)33)28(18-4-7-20(32)8-5-18)37(29)30(39)36-13-12-34-26(38)16-36/h4-11,14-15,17,27-28H,12-13,16H2,1-3H3,(H,34,38)/t27-,28+/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 yes _Chem_comp.Formula 'C30 H29 Br Cl F N4 O4' _Chem_comp.Formula_weight 643.931 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2N0W _Chem_comp.Processing_site RCSB _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)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cc(ccc5F)Br)OC SMILES 'OpenEye OEToolkits' 1.7.6 25538 48L CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cc(ccc5F)Br)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25538 48L COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cc(Br)ccc5F SMILES_CANONICAL CACTVS 3.385 25538 48L COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cc(Br)ccc5F SMILES CACTVS 3.385 25538 48L HYPWYUYQMBEAQR-WUFINQPMSA-N InChIKey InChI 1.03 25538 48L ; InChI=1S/C30H29BrClFN4O4/c1-17(2)41-25-15-21(40-3)9-10-22(25)29-35-27(23-14-19(31)6-11-24(23)33)28(18-4-7-20(32)8-5-18)37(29)30(39)36-13-12-34-26(38)16-36/h4-11,14-15,17,27-28H,12-13,16H2,1-3H3,(H,34,38)/t27-,28+/m0/s1 ; InChI InChI 1.03 25538 48L N4=C(c1ccc(cc1OC(C)C)OC)N(C(N2CCNC(=O)C2)=O)C(c3ccc(cc3)Cl)C4c5cc(ccc5F)Br SMILES ACDLabs 12.01 25538 48L 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 ; 4-({(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one ; 'SYSTEMATIC NAME' ACDLabs 12.01 25538 48L ; 4-[[(4S,5R)-4-(5-bromanyl-2-fluoranyl-phenyl)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25538 48L 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 N N N N . N . . N 0 . . . 1 no no . . . . -0.515 . 12.102 . -10.966 . -0.825 0.736 -2.208 1 . 25538 48L CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 yes no . . . . 2.698 . 13.014 . -10.651 . 1.462 -1.135 -0.444 2 . 25538 48L CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 yes no . . . . 1.108 . 10.911 . -9.398 . 1.599 0.959 -1.979 3 . 25538 48L CG3 CG3 CG3 CG3 . C . . N 0 . . . 1 yes no . . . . -0.897 . 13.195 . -13.092 . -2.905 0.499 -0.965 4 . 25538 48L CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 2.918 . 12.551 . -11.954 . 2.578 -1.944 -0.559 5 . 25538 48L CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 3.786 . 13.142 . -9.787 . 1.336 -0.282 0.637 6 . 25538 48L CD3 CD3 CD3 CD3 . C . . N 0 . . . 1 yes no . . . . 1.469 . 9.974 . -10.371 . 1.374 1.970 -1.066 7 . 25538 48L CD4 CD4 CD4 CD4 . C . . N 0 . . . 1 yes no . . . . 1.428 . 10.652 . -8.061 . 2.869 0.764 -2.497 8 . 25538 48L CD5 CD5 CD5 CD5 . C . . N 0 . . . 1 yes no . . . . -1.992 . 12.381 . -13.414 . -3.899 0.680 -1.928 9 . 25538 48L CD6 CD6 CD6 CD6 . C . . N 0 . . . 1 yes no . . . . -0.347 . 14.000 . -14.105 . -3.199 0.717 0.388 10 . 25538 48L CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 4.205 . 12.220 . -12.380 . 3.567 -1.900 0.405 11 . 25538 48L CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 5.071 . 12.820 . -10.214 . 2.325 -0.236 1.601 12 . 25538 48L CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . 2.071 . 9.469 . -7.698 . 3.911 1.584 -2.099 13 . 25538 48L CE4 CE4 CE4 CE4 . C . . N 0 . . . 1 yes no . . . . 2.134 . 8.805 . -10.009 . 2.416 2.789 -0.669 14 . 25538 48L CE5 CE5 CE5 CE5 . C . . N 0 . . . 1 yes no . . . . -2.591 . 12.453 . -14.669 . -5.163 1.072 -1.547 15 . 25538 48L CE6 CE6 CE6 CE6 . C . . N 0 . . . 1 yes no . . . . -0.971 . 14.088 . -15.350 . -4.473 1.111 0.760 16 . 25538 48L CZ1 CZ1 CZ1 CZ1 . C . . N 0 . . . 1 yes no . . . . 5.280 . 12.358 . -11.507 . 3.441 -1.046 1.486 17 . 25538 48L CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . 2.425 . 8.539 . -8.673 . 3.684 2.596 -1.185 18 . 25538 48L CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . -2.101 . 13.330 . -15.625 . -5.454 1.289 -0.205 19 . 25538 48L CL CL CL CL . CL . . N 0 . . . 0 no no . . . . 6.881 . 11.952 . -12.014 . 4.683 -0.990 2.698 20 . 25538 48L CM1 CM1 CM1 CM1 . C . . N 0 . . . 1 no no . . . . -3.145 . 14.654 . -17.395 . -7.664 1.840 -0.881 21 . 25538 48L CM2 CM2 CM2 CM2 . C . . N 0 . . . 1 no no . . . . 2.299 . 13.783 . -15.719 . -1.678 -0.138 3.581 22 . 25538 48L CM3 CM3 CM3 CM3 . C . . N 0 . . . 1 no no . . . . 2.995 . 15.672 . -14.195 . -2.621 2.128 3.115 23 . 25538 48L C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -1.493 . 18.207 . -12.889 . 0.650 -4.764 -0.497 24 . 25538 48L N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -2.601 . 17.479 . -13.101 . -0.254 -5.666 -0.114 25 . 25538 48L O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -1.469 . 19.347 . -13.314 . 1.597 -5.137 -1.157 26 . 25538 48L C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -2.831 . 16.136 . -12.555 . -1.484 -5.352 0.600 27 . 25538 48L N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -0.493 . 16.164 . -11.665 . -0.798 -3.030 0.371 28 . 25538 48L C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -1.903 . 15.827 . -11.366 . -1.367 -4.005 1.316 29 . 25538 48L N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 0.516 . 14.112 . -11.147 . -0.947 -1.068 -0.885 30 . 25538 48L O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -2.707 . 13.384 . -16.858 . -6.702 1.676 0.163 31 . 25538 48L C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -0.329 . 17.573 . -12.127 . 0.546 -3.302 -0.156 32 . 25538 48L C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 0.585 . 15.460 . -11.220 . -1.485 -1.932 -0.002 33 . 25538 48L O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 1.590 . 16.054 . -10.871 . -2.590 -1.721 0.459 34 . 25538 48L C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -0.372 . 13.147 . -11.691 . -1.550 0.072 -1.369 35 . 25538 48L O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 0.870 . 14.620 . -13.902 . -2.238 0.543 1.331 36 . 25538 48L C7 C7 C7 C7 . C . . S 0 . . . 1 no no . . . . 0.382 . 12.202 . -9.779 . 0.466 0.063 -2.407 37 . 25538 48L C8 C8 C8 C8 . C . . R 0 . . . 1 no no . . . . 1.305 . 13.399 . -10.142 . 0.387 -1.179 -1.498 38 . 25538 48L C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 1.814 . 15.014 . -14.925 . -2.641 0.656 2.697 39 . 25538 48L BR BR BR BR . BR . . N 0 . . . 0 no no . . . . 2.656 . 7.569 . -11.352 . 2.106 4.174 0.581 40 . 25538 48L F F F F . F . . N 0 . . . 1 no no . . . . 1.121 . 11.541 . -7.098 . 3.091 -0.225 -3.390 41 . 25538 48L HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 2.085 . 12.449 . -12.634 . 2.675 -2.611 -1.403 42 . 25538 48L HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 3.630 . 13.494 . -8.778 . 0.465 0.350 0.727 43 . 25538 48L HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 no no . . . . 1.231 . 10.158 . -11.408 . 0.384 2.122 -0.662 44 . 25538 48L HD5 HD5 HD5 HD5 . H . . N 0 . . . 1 no no . . . . -2.376 . 11.689 . -12.679 . -3.677 0.513 -2.972 45 . 25538 48L HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 4.366 . 11.858 . -13.385 . 4.438 -2.532 0.314 46 . 25538 48L HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 5.907 . 12.930 . -9.539 . 2.226 0.431 2.445 47 . 25538 48L HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . 2.295 . 9.274 . -6.660 . 4.902 1.433 -2.502 48 . 25538 48L HE5 HE5 HE5 HE5 . H . . N 0 . . . 1 no no . . . . -3.439 . 11.825 . -14.898 . -5.931 1.212 -2.294 49 . 25538 48L HE6 HE6 HE6 HE6 . H . . N 0 . . . 1 no no . . . . -0.572 . 14.750 . -16.104 . -4.703 1.280 1.801 50 . 25538 48L HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . 2.920 . 7.620 . -8.396 . 4.497 3.235 -0.874 51 . 25538 48L HM11 HM11 HM11 HM11 . H . . N 0 . . . 0 no no . . . . -3.603 . 14.497 . -18.383 . -8.616 2.151 -0.452 52 . 25538 48L HM12 HM12 HM12 HM12 . H . . N 0 . . . 0 no no . . . . -3.884 . 15.104 . -16.716 . -7.315 2.601 -1.580 53 . 25538 48L HM13 HM13 HM13 HM13 . H . . N 0 . . . 0 no no . . . . -2.281 . 15.328 . -17.494 . -7.794 0.895 -1.408 54 . 25538 48L HM21 HM21 HM21 HM21 . H . . N 0 . . . 0 no no . . . . 1.446 . 13.321 . -16.237 . -1.985 -0.052 4.623 55 . 25538 48L HM22 HM22 HM22 HM22 . H . . N 0 . . . 0 no no . . . . 3.050 . 14.097 . -16.459 . -1.692 -1.187 3.283 56 . 25538 48L HM23 HM23 HM23 HM23 . H . . N 0 . . . 0 no no . . . . 2.747 . 13.054 . -15.028 . -0.669 0.258 3.466 57 . 25538 48L HM31 HM31 HM31 HM31 . H . . N 0 . . . 0 no no . . . . 2.638 . 16.547 . -13.633 . -1.612 2.524 3.000 58 . 25538 48L HM32 HM32 HM32 HM32 . H . . N 0 . . . 0 no no . . . . 3.445 . 14.948 . -13.499 . -3.308 2.693 2.485 59 . 25538 48L HM33 HM33 HM33 HM33 . H . . N 0 . . . 0 no no . . . . 3.749 . 15.991 . -14.930 . -2.929 2.214 4.157 60 . 25538 48L HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -3.319 . 17.879 . -13.670 . -0.080 -6.597 -0.326 61 . 25538 48L H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -3.876 . 16.064 . -12.218 . -2.310 -5.311 -0.110 62 . 25538 48L H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -2.650 . 15.395 . -13.348 . -1.682 -6.134 1.334 63 . 25538 48L H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -2.232 . 16.414 . -10.496 . -2.354 -3.673 1.638 64 . 25538 48L H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -1.970 . 14.754 . -11.132 . -0.712 -4.104 2.181 65 . 25538 48L H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 0.551 . 17.603 . -12.786 . 1.286 -3.052 0.605 66 . 25538 48L H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . -0.142 . 18.192 . -11.237 . 0.722 -2.705 -1.050 67 . 25538 48L H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -0.227 . 12.508 . -8.916 . 0.586 -0.232 -3.450 68 . 25538 48L H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 1.420 . 14.031 . -9.249 . 0.464 -2.094 -2.086 69 . 25538 48L H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 1.360 . 15.739 . -15.616 . -3.650 0.259 2.812 70 . 25538 48L stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB N C6 no N 1 . 25538 48L 2 . SING N C7 no N 2 . 25538 48L 3 . DOUB CG1 CD1 yes N 3 . 25538 48L 4 . SING CG1 CD2 yes N 4 . 25538 48L 5 . SING CG1 C8 no N 5 . 25538 48L 6 . DOUB CG2 CD3 yes N 6 . 25538 48L 7 . SING CG2 CD4 yes N 7 . 25538 48L 8 . SING CG2 C7 no N 8 . 25538 48L 9 . DOUB CG3 CD5 yes N 9 . 25538 48L 10 . SING CG3 CD6 yes N 10 . 25538 48L 11 . SING CG3 C6 no N 11 . 25538 48L 12 . SING CD1 CE1 yes N 12 . 25538 48L 13 . DOUB CD2 CE2 yes N 13 . 25538 48L 14 . SING CD3 CE4 yes N 14 . 25538 48L 15 . DOUB CD4 CE3 yes N 15 . 25538 48L 16 . SING CD4 F no N 16 . 25538 48L 17 . SING CD5 CE5 yes N 17 . 25538 48L 18 . DOUB CD6 CE6 yes N 18 . 25538 48L 19 . SING CD6 O6 no N 19 . 25538 48L 20 . DOUB CE1 CZ1 yes N 20 . 25538 48L 21 . SING CE2 CZ1 yes N 21 . 25538 48L 22 . SING CE3 CZ2 yes N 22 . 25538 48L 23 . DOUB CE4 CZ2 yes N 23 . 25538 48L 24 . DOUB CE5 CZ3 yes N 24 . 25538 48L 25 . SING CE6 CZ3 yes N 25 . 25538 48L 26 . SING CZ3 O3 no N 26 . 25538 48L 27 . SING CM1 O3 no N 27 . 25538 48L 28 . SING CM2 C9 no N 28 . 25538 48L 29 . SING CM3 C9 no N 29 . 25538 48L 30 . SING C1 N1 no N 30 . 25538 48L 31 . DOUB C1 O1 no N 31 . 25538 48L 32 . SING C1 C4 no N 32 . 25538 48L 33 . SING N1 C2 no N 33 . 25538 48L 34 . SING C2 C3 no N 34 . 25538 48L 35 . SING N2 C3 no N 35 . 25538 48L 36 . SING N2 C4 no N 36 . 25538 48L 37 . SING N2 C5 no N 37 . 25538 48L 38 . SING N3 C5 no N 38 . 25538 48L 39 . SING N3 C6 no N 39 . 25538 48L 40 . SING N3 C8 no N 40 . 25538 48L 41 . DOUB C5 O5 no N 41 . 25538 48L 42 . SING O6 C9 no N 42 . 25538 48L 43 . SING C7 C8 no N 43 . 25538 48L 44 . SING CZ1 CL no N 44 . 25538 48L 45 . SING CE4 BR no N 45 . 25538 48L 46 . SING CD1 HD1 no N 46 . 25538 48L 47 . SING CD2 HD2 no N 47 . 25538 48L 48 . SING CD3 HD3 no N 48 . 25538 48L 49 . SING CD5 HD5 no N 49 . 25538 48L 50 . SING CE1 HE1 no N 50 . 25538 48L 51 . SING CE2 HE2 no N 51 . 25538 48L 52 . SING CE3 HE3 no N 52 . 25538 48L 53 . SING CE5 HE5 no N 53 . 25538 48L 54 . SING CE6 HE6 no N 54 . 25538 48L 55 . SING CZ2 HZ2 no N 55 . 25538 48L 56 . SING CM1 HM11 no N 56 . 25538 48L 57 . SING CM1 HM12 no N 57 . 25538 48L 58 . SING CM1 HM13 no N 58 . 25538 48L 59 . SING CM2 HM21 no N 59 . 25538 48L 60 . SING CM2 HM22 no N 60 . 25538 48L 61 . SING CM2 HM23 no N 61 . 25538 48L 62 . SING CM3 HM31 no N 62 . 25538 48L 63 . SING CM3 HM32 no N 63 . 25538 48L 64 . SING CM3 HM33 no N 64 . 25538 48L 65 . SING N1 HN1 no N 65 . 25538 48L 66 . SING C2 H21 no N 66 . 25538 48L 67 . SING C2 H22 no N 67 . 25538 48L 68 . SING C3 H31 no N 68 . 25538 48L 69 . SING C3 H32 no N 69 . 25538 48L 70 . SING C4 H41 no N 70 . 25538 48L 71 . SING C4 H42 no N 71 . 25538 48L 72 . SING C7 H7 no N 72 . 25538 48L 73 . SING C8 H8 no N 73 . 25538 48L 74 . SING C9 H9 no N 74 . 25538 48L stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25538 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 25538 1 2 entity_2 'natural abundance' . . 2 $entity_48L . . 0.6 . . mM . . . . 25538 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 25538 _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' 200 . mM 25538 1 pH 6.5 . pH 25538 1 pressure 1 . atm 25538 1 temperature 298 . K 25538 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25538 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25538 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25538 1 processing 25538 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25538 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25538 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25538 2 'peak picking' 25538 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25538 _Software.ID 3 _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' . . 25538 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25538 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25538 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25538 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25538 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 25538 1 2 spectrometer_2 Bruker Avance . 800 . . . 25538 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 25538 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 25538 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25538 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25538 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25538 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25538 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25538 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25538 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25538 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25538 1 10 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25538 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25538 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25538 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25538 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25538 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 25538 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25538 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25538 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25538 1 2 '2D 1H-13C HSQC' . . . 25538 1 3 '2D 1H-13C HSQC aromatic' . . . 25538 1 4 '3D HNCA' . . . 25538 1 5 '3D HNCACB' . . . 25538 1 6 '3D CBCA(CO)NH' . . . 25538 1 7 '3D HNCO' . . . 25538 1 8 '3D HCCH-TOCSY' . . . 25538 1 9 '3D 1H-15N NOESY' . . . 25538 1 10 '3D 1H-15N TOCSY' . . . 25538 1 11 '3D 1H-13C NOESY aliphatic' . . . 25538 1 12 '3D 1H-13C NOESY aromatic' . . . 25538 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLN H H 1 8.519 0.02 . 1 . . . A 23 GLN H1 . 25538 1 2 . 1 1 1 1 GLN HA H 1 4.313 0.02 . 1 . . . A 23 GLN HA . 25538 1 3 . 1 1 1 1 GLN HB2 H 1 2.022 0.02 . 2 . . . A 23 GLN HB2 . 25538 1 4 . 1 1 1 1 GLN HB3 H 1 1.905 0.02 . 2 . . . A 23 GLN HB3 . 25538 1 5 . 1 1 1 1 GLN HG2 H 1 2.282 0.02 . 1 . . . A 23 GLN HG2 . 25538 1 6 . 1 1 1 1 GLN HG3 H 1 2.282 0.02 . 1 . . . A 23 GLN HG3 . 25538 1 7 . 1 1 1 1 GLN C C 13 175.885 0.3 . 1 . . . A 23 GLN C . 25538 1 8 . 1 1 1 1 GLN CA C 13 56.257 0.3 . 1 . . . A 23 GLN CA . 25538 1 9 . 1 1 1 1 GLN CB C 13 29.764 0.3 . 1 . . . A 23 GLN CB . 25538 1 10 . 1 1 1 1 GLN CG C 13 34.208 0.3 . 1 . . . A 23 GLN CG . 25538 1 11 . 1 1 1 1 GLN N N 15 121.937 0.3 . 1 . . . A 23 GLN N . 25538 1 12 . 1 1 2 2 ILE H H 1 8.122 0.02 . 1 . . . A 24 ILE H . 25538 1 13 . 1 1 2 2 ILE HA H 1 4.147 0.02 . 1 . . . A 24 ILE HA . 25538 1 14 . 1 1 2 2 ILE HB H 1 1.795 0.02 . 1 . . . A 24 ILE HB . 25538 1 15 . 1 1 2 2 ILE HG12 H 1 1.384 0.02 . 2 . . . A 24 ILE HG12 . 25538 1 16 . 1 1 2 2 ILE HG13 H 1 1.108 0.02 . 2 . . . A 24 ILE HG13 . 25538 1 17 . 1 1 2 2 ILE HG21 H 1 0.855 0.02 . 1 . . . A 24 ILE HG21 . 25538 1 18 . 1 1 2 2 ILE HG22 H 1 0.855 0.02 . 1 . . . A 24 ILE HG22 . 25538 1 19 . 1 1 2 2 ILE HG23 H 1 0.855 0.02 . 1 . . . A 24 ILE HG23 . 25538 1 20 . 1 1 2 2 ILE HD11 H 1 0.789 0.02 . 1 . . . A 24 ILE HD11 . 25538 1 21 . 1 1 2 2 ILE HD12 H 1 0.789 0.02 . 1 . . . A 24 ILE HD12 . 25538 1 22 . 1 1 2 2 ILE HD13 H 1 0.789 0.02 . 1 . . . A 24 ILE HD13 . 25538 1 23 . 1 1 2 2 ILE C C 13 175.65 0.3 . 1 . . . A 24 ILE C . 25538 1 24 . 1 1 2 2 ILE CA C 13 61.342 0.3 . 1 . . . A 24 ILE CA . 25538 1 25 . 1 1 2 2 ILE CB C 13 38.977 0.3 . 1 . . . A 24 ILE CB . 25538 1 26 . 1 1 2 2 ILE CG1 C 13 27.412 0.3 . 1 . . . A 24 ILE CG1 . 25538 1 27 . 1 1 2 2 ILE CG2 C 13 18.004 0.3 . 1 . . . A 24 ILE CG2 . 25538 1 28 . 1 1 2 2 ILE CD1 C 13 13.386 0.3 . 1 . . . A 24 ILE CD1 . 25538 1 29 . 1 1 2 2 ILE N N 15 120.669 0.3 . 1 . . . A 24 ILE N . 25538 1 30 . 1 1 3 3 ASN H H 1 8.436 0.02 . 1 . . . A 25 ASN H . 25538 1 31 . 1 1 3 3 ASN HA H 1 4.702 0.02 . 1 . . . A 25 ASN HA . 25538 1 32 . 1 1 3 3 ASN HB2 H 1 2.778 0.02 . 2 . . . A 25 ASN HB2 . 25538 1 33 . 1 1 3 3 ASN HB3 H 1 2.726 0.02 . 2 . . . A 25 ASN HB3 . 25538 1 34 . 1 1 3 3 ASN HD21 H 1 6.868 0.02 . 1 . . . A 25 ASN HD21 . 25538 1 35 . 1 1 3 3 ASN HD22 H 1 7.523 0.02 . 1 . . . A 25 ASN HD22 . 25538 1 36 . 1 1 3 3 ASN C C 13 174.775 0.3 . 1 . . . A 25 ASN C . 25538 1 37 . 1 1 3 3 ASN CA C 13 53.73 0.3 . 1 . . . A 25 ASN CA . 25538 1 38 . 1 1 3 3 ASN CB C 13 39.301 0.3 . 1 . . . A 25 ASN CB . 25538 1 39 . 1 1 3 3 ASN N N 15 121.886 0.3 . 1 . . . A 25 ASN N . 25538 1 40 . 1 1 3 3 ASN ND2 N 15 112.074 0.3 . 1 . . . A 25 ASN ND2 . 25538 1 41 . 1 1 4 4 GLN H H 1 8.208 0.02 . 1 . . . A 26 GLN H . 25538 1 42 . 1 1 4 4 GLN HA H 1 4.582 0.02 . 1 . . . A 26 GLN HA . 25538 1 43 . 1 1 4 4 GLN HB2 H 1 1.881 0.02 . 2 . . . A 26 GLN HB2 . 25538 1 44 . 1 1 4 4 GLN HB3 H 1 1.835 0.02 . 2 . . . A 26 GLN HB3 . 25538 1 45 . 1 1 4 4 GLN HG2 H 1 2.23 0.02 . 2 . . . A 26 GLN HG2 . 25538 1 46 . 1 1 4 4 GLN HG3 H 1 1.995 0.02 . 2 . . . A 26 GLN HG3 . 25538 1 47 . 1 1 4 4 GLN HE21 H 1 6.624 0.02 . 1 . . . A 26 GLN HE21 . 25538 1 48 . 1 1 4 4 GLN HE22 H 1 7.26 0.02 . 1 . . . A 26 GLN HE22 . 25538 1 49 . 1 1 4 4 GLN C C 13 175.291 0.3 . 1 . . . A 26 GLN C . 25538 1 50 . 1 1 4 4 GLN CA C 13 55.64 0.3 . 1 . . . A 26 GLN CA . 25538 1 51 . 1 1 4 4 GLN CB C 13 32.218 0.3 . 1 . . . A 26 GLN CB . 25538 1 52 . 1 1 4 4 GLN CG C 13 35.028 0.3 . 1 . . . A 26 GLN CG . 25538 1 53 . 1 1 4 4 GLN N N 15 118.706 0.3 . 1 . . . A 26 GLN N . 25538 1 54 . 1 1 4 4 GLN NE2 N 15 110.773 0.3 . 1 . . . A 26 GLN NE2 . 25538 1 55 . 1 1 5 5 VAL H H 1 9.401 0.02 . 1 . . . A 27 VAL H . 25538 1 56 . 1 1 5 5 VAL HA H 1 4.876 0.02 . 1 . . . A 27 VAL HA . 25538 1 57 . 1 1 5 5 VAL HB H 1 1.819 0.02 . 1 . . . A 27 VAL HB . 25538 1 58 . 1 1 5 5 VAL HG11 H 1 0.76 0.02 . 2 . . . A 27 VAL HG11 . 25538 1 59 . 1 1 5 5 VAL HG12 H 1 0.76 0.02 . 2 . . . A 27 VAL HG12 . 25538 1 60 . 1 1 5 5 VAL HG13 H 1 0.76 0.02 . 2 . . . A 27 VAL HG13 . 25538 1 61 . 1 1 5 5 VAL HG21 H 1 0.708 0.02 . 2 . . . A 27 VAL HG21 . 25538 1 62 . 1 1 5 5 VAL HG22 H 1 0.708 0.02 . 2 . . . A 27 VAL HG22 . 25538 1 63 . 1 1 5 5 VAL HG23 H 1 0.708 0.02 . 2 . . . A 27 VAL HG23 . 25538 1 64 . 1 1 5 5 VAL C C 13 173.9 0.3 . 1 . . . A 27 VAL C . 25538 1 65 . 1 1 5 5 VAL CA C 13 59.116 0.3 . 1 . . . A 27 VAL CA . 25538 1 66 . 1 1 5 5 VAL CB C 13 36.014 0.3 . 1 . . . A 27 VAL CB . 25538 1 67 . 1 1 5 5 VAL CG1 C 13 22.481 0.3 . 1 . . . A 27 VAL CG1 . 25538 1 68 . 1 1 5 5 VAL CG2 C 13 19.314 0.3 . 1 . . . A 27 VAL CG2 . 25538 1 69 . 1 1 5 5 VAL N N 15 113.658 0.3 . 1 . . . A 27 VAL N . 25538 1 70 . 1 1 6 6 ARG H H 1 8.904 0.02 . 1 . . . A 28 ARG H . 25538 1 71 . 1 1 6 6 ARG HA H 1 5.457 0.02 . 1 . . . A 28 ARG HA . 25538 1 72 . 1 1 6 6 ARG HB2 H 1 1.864 0.02 . 2 . . . A 28 ARG HB2 . 25538 1 73 . 1 1 6 6 ARG HB3 H 1 1.568 0.02 . 2 . . . A 28 ARG HB3 . 25538 1 74 . 1 1 6 6 ARG HG2 H 1 1.665 0.02 . 2 . . . A 28 ARG HG2 . 25538 1 75 . 1 1 6 6 ARG HG3 H 1 1.442 0.02 . 2 . . . A 28 ARG HG3 . 25538 1 76 . 1 1 6 6 ARG HD2 H 1 3.09 0.02 . 1 . . . A 28 ARG HD2 . 25538 1 77 . 1 1 6 6 ARG HD3 H 1 3.09 0.02 . 1 . . . A 28 ARG HD3 . 25538 1 78 . 1 1 6 6 ARG HE H 1 7.194 0.02 . 1 . . . A 28 ARG HE . 25538 1 79 . 1 1 6 6 ARG CA C 13 52.571 0.3 . 1 . . . A 28 ARG CA . 25538 1 80 . 1 1 6 6 ARG CB C 13 33.652 0.3 . 1 . . . A 28 ARG CB . 25538 1 81 . 1 1 6 6 ARG CG C 13 27.738 0.3 . 1 . . . A 28 ARG CG . 25538 1 82 . 1 1 6 6 ARG CD C 13 43.876 0.3 . 1 . . . A 28 ARG CD . 25538 1 83 . 1 1 6 6 ARG N N 15 121.535 0.3 . 1 . . . A 28 ARG N . 25538 1 84 . 1 1 6 6 ARG NE N 15 113.752 0.3 . 1 . . . A 28 ARG NE . 25538 1 85 . 1 1 7 7 PRO HA H 1 5.009 0.02 . 1 . . . A 29 PRO HA . 25538 1 86 . 1 1 7 7 PRO HB2 H 1 1.69 0.02 . 1 . . . A 29 PRO HB2 . 25538 1 87 . 1 1 7 7 PRO HB3 H 1 1.69 0.02 . 1 . . . A 29 PRO HB3 . 25538 1 88 . 1 1 7 7 PRO HG2 H 1 1.799 0.02 . 2 . . . A 29 PRO HG2 . 25538 1 89 . 1 1 7 7 PRO HG3 H 1 1.398 0.02 . 2 . . . A 29 PRO HG3 . 25538 1 90 . 1 1 7 7 PRO HD2 H 1 4.133 0.02 . 2 . . . A 29 PRO HD2 . 25538 1 91 . 1 1 7 7 PRO HD3 H 1 4.011 0.02 . 2 . . . A 29 PRO HD3 . 25538 1 92 . 1 1 7 7 PRO CA C 13 61.94 0.3 . 1 . . . A 29 PRO CA . 25538 1 93 . 1 1 7 7 PRO CB C 13 32.254 0.3 . 1 . . . A 29 PRO CB . 25538 1 94 . 1 1 7 7 PRO CG C 13 28.168 0.3 . 1 . . . A 29 PRO CG . 25538 1 95 . 1 1 7 7 PRO CD C 13 51.77 0.3 . 1 . . . A 29 PRO CD . 25538 1 96 . 1 1 8 8 LYS H H 1 8.477 0.02 . 1 . . . A 30 LYS H . 25538 1 97 . 1 1 8 8 LYS HA H 1 4.201 0.02 . 1 . . . A 30 LYS HA . 25538 1 98 . 1 1 8 8 LYS HB2 H 1 2.013 0.02 . 2 . . . A 30 LYS HB2 . 25538 1 99 . 1 1 8 8 LYS HB3 H 1 1.868 0.02 . 2 . . . A 30 LYS HB3 . 25538 1 100 . 1 1 8 8 LYS HG2 H 1 1.415 0.02 . 2 . . . A 30 LYS HG2 . 25538 1 101 . 1 1 8 8 LYS HG3 H 1 1.312 0.02 . 2 . . . A 30 LYS HG3 . 25538 1 102 . 1 1 8 8 LYS HD2 H 1 1.742 0.02 . 1 . . . A 30 LYS HD2 . 25538 1 103 . 1 1 8 8 LYS HD3 H 1 1.742 0.02 . 1 . . . A 30 LYS HD3 . 25538 1 104 . 1 1 8 8 LYS HE2 H 1 2.767 0.02 . 1 . . . A 30 LYS HE2 . 25538 1 105 . 1 1 8 8 LYS HE3 H 1 2.767 0.02 . 1 . . . A 30 LYS HE3 . 25538 1 106 . 1 1 8 8 LYS C C 13 177.557 0.3 . 1 . . . A 30 LYS C . 25538 1 107 . 1 1 8 8 LYS CA C 13 57.385 0.3 . 1 . . . A 30 LYS CA . 25538 1 108 . 1 1 8 8 LYS CB C 13 33.85 0.3 . 1 . . . A 30 LYS CB . 25538 1 109 . 1 1 8 8 LYS CG C 13 27.457 0.3 . 1 . . . A 30 LYS CG . 25538 1 110 . 1 1 8 8 LYS CD C 13 29.948 0.3 . 1 . . . A 30 LYS CD . 25538 1 111 . 1 1 8 8 LYS CE C 13 42.611 0.3 . 1 . . . A 30 LYS CE . 25538 1 112 . 1 1 8 8 LYS N N 15 121.258 0.3 . 1 . . . A 30 LYS N . 25538 1 113 . 1 1 9 9 LEU H H 1 8.599 0.02 . 1 . . . A 31 LEU H . 25538 1 114 . 1 1 9 9 LEU HA H 1 4.062 0.02 . 1 . . . A 31 LEU HA . 25538 1 115 . 1 1 9 9 LEU HB2 H 1 1.688 0.02 . 1 . . . A 31 LEU HB2 . 25538 1 116 . 1 1 9 9 LEU HB3 H 1 1.688 0.02 . 1 . . . A 31 LEU HB3 . 25538 1 117 . 1 1 9 9 LEU HG H 1 1.59 0.02 . 1 . . . A 31 LEU HG . 25538 1 118 . 1 1 9 9 LEU HD11 H 1 0.894 0.02 . 1 . . . A 31 LEU HD11 . 25538 1 119 . 1 1 9 9 LEU HD12 H 1 0.894 0.02 . 1 . . . A 31 LEU HD12 . 25538 1 120 . 1 1 9 9 LEU HD13 H 1 0.894 0.02 . 1 . . . A 31 LEU HD13 . 25538 1 121 . 1 1 9 9 LEU HD21 H 1 0.894 0.02 . 1 . . . A 31 LEU HD21 . 25538 1 122 . 1 1 9 9 LEU HD22 H 1 0.894 0.02 . 1 . . . A 31 LEU HD22 . 25538 1 123 . 1 1 9 9 LEU HD23 H 1 0.894 0.02 . 1 . . . A 31 LEU HD23 . 25538 1 124 . 1 1 9 9 LEU CA C 13 60.196 0.3 . 1 . . . A 31 LEU CA . 25538 1 125 . 1 1 9 9 LEU CB C 13 39.775 0.3 . 1 . . . A 31 LEU CB . 25538 1 126 . 1 1 9 9 LEU CG C 13 27.405 0.3 . 1 . . . A 31 LEU CG . 25538 1 127 . 1 1 9 9 LEU CD1 C 13 24.372 0.3 . 1 . . . A 31 LEU CD1 . 25538 1 128 . 1 1 9 9 LEU N N 15 121.577 0.3 . 1 . . . A 31 LEU N . 25538 1 129 . 1 1 10 10 PRO HA H 1 4.137 0.02 . 1 . . . A 32 PRO HA . 25538 1 130 . 1 1 10 10 PRO HB2 H 1 2.245 0.02 . 2 . . . A 32 PRO HB2 . 25538 1 131 . 1 1 10 10 PRO HB3 H 1 1.613 0.02 . 2 . . . A 32 PRO HB3 . 25538 1 132 . 1 1 10 10 PRO HG2 H 1 1.951 0.02 . 2 . . . A 32 PRO HG2 . 25538 1 133 . 1 1 10 10 PRO HG3 H 1 1.911 0.02 . 2 . . . A 32 PRO HG3 . 25538 1 134 . 1 1 10 10 PRO HD2 H 1 3.72 0.02 . 2 . . . A 32 PRO HD2 . 25538 1 135 . 1 1 10 10 PRO HD3 H 1 3.436 0.02 . 2 . . . A 32 PRO HD3 . 25538 1 136 . 1 1 10 10 PRO CA C 13 66.485 0.3 . 1 . . . A 32 PRO CA . 25538 1 137 . 1 1 10 10 PRO CB C 13 31.586 0.3 . 1 . . . A 32 PRO CB . 25538 1 138 . 1 1 10 10 PRO CG C 13 28.881 0.3 . 1 . . . A 32 PRO CG . 25538 1 139 . 1 1 10 10 PRO CD C 13 50.007 0.3 . 1 . . . A 32 PRO CD . 25538 1 140 . 1 1 11 11 LEU H H 1 6.61 0.02 . 1 . . . A 33 LEU H . 25538 1 141 . 1 1 11 11 LEU HA H 1 3.975 0.02 . 1 . . . A 33 LEU HA . 25538 1 142 . 1 1 11 11 LEU HB2 H 1 1.811 0.02 . 2 . . . A 33 LEU HB2 . 25538 1 143 . 1 1 11 11 LEU HB3 H 1 1.084 0.02 . 2 . . . A 33 LEU HB3 . 25538 1 144 . 1 1 11 11 LEU HG H 1 1.226 0.02 . 1 . . . A 33 LEU HG . 25538 1 145 . 1 1 11 11 LEU HD11 H 1 0.682 0.02 . 2 . . . A 33 LEU HD11 . 25538 1 146 . 1 1 11 11 LEU HD12 H 1 0.682 0.02 . 2 . . . A 33 LEU HD12 . 25538 1 147 . 1 1 11 11 LEU HD13 H 1 0.682 0.02 . 2 . . . A 33 LEU HD13 . 25538 1 148 . 1 1 11 11 LEU HD21 H 1 0.657 0.02 . 2 . . . A 33 LEU HD21 . 25538 1 149 . 1 1 11 11 LEU HD22 H 1 0.657 0.02 . 2 . . . A 33 LEU HD22 . 25538 1 150 . 1 1 11 11 LEU HD23 H 1 0.657 0.02 . 2 . . . A 33 LEU HD23 . 25538 1 151 . 1 1 11 11 LEU C C 13 177.726 0.3 . 1 . . . A 33 LEU C . 25538 1 152 . 1 1 11 11 LEU CA C 13 56.14 0.3 . 1 . . . A 33 LEU CA . 25538 1 153 . 1 1 11 11 LEU CB C 13 41.83 0.3 . 1 . . . A 33 LEU CB . 25538 1 154 . 1 1 11 11 LEU CG C 13 27.681 0.3 . 1 . . . A 33 LEU CG . 25538 1 155 . 1 1 11 11 LEU CD1 C 13 27.576 0.3 . 1 . . . A 33 LEU CD1 . 25538 1 156 . 1 1 11 11 LEU CD2 C 13 23.118 0.3 . 1 . . . A 33 LEU CD2 . 25538 1 157 . 1 1 11 11 LEU N N 15 113.299 0.3 . 1 . . . A 33 LEU N . 25538 1 158 . 1 1 12 12 LEU H H 1 8.411 0.02 . 1 . . . A 34 LEU H . 25538 1 159 . 1 1 12 12 LEU HA H 1 3.396 0.02 . 1 . . . A 34 LEU HA . 25538 1 160 . 1 1 12 12 LEU HB2 H 1 1.683 0.02 . 2 . . . A 34 LEU HB2 . 25538 1 161 . 1 1 12 12 LEU HB3 H 1 1.207 0.02 . 2 . . . A 34 LEU HB3 . 25538 1 162 . 1 1 12 12 LEU HG H 1 1.597 0.02 . 1 . . . A 34 LEU HG . 25538 1 163 . 1 1 12 12 LEU HD11 H 1 0.866 0.02 . 2 . . . A 34 LEU HD11 . 25538 1 164 . 1 1 12 12 LEU HD12 H 1 0.866 0.02 . 2 . . . A 34 LEU HD12 . 25538 1 165 . 1 1 12 12 LEU HD13 H 1 0.866 0.02 . 2 . . . A 34 LEU HD13 . 25538 1 166 . 1 1 12 12 LEU HD21 H 1 0.836 0.02 . 2 . . . A 34 LEU HD21 . 25538 1 167 . 1 1 12 12 LEU HD22 H 1 0.836 0.02 . 2 . . . A 34 LEU HD22 . 25538 1 168 . 1 1 12 12 LEU HD23 H 1 0.836 0.02 . 2 . . . A 34 LEU HD23 . 25538 1 169 . 1 1 12 12 LEU C C 13 177.467 0.3 . 1 . . . A 34 LEU C . 25538 1 170 . 1 1 12 12 LEU CA C 13 58.261 0.3 . 1 . . . A 34 LEU CA . 25538 1 171 . 1 1 12 12 LEU CB C 13 41.836 0.3 . 1 . . . A 34 LEU CB . 25538 1 172 . 1 1 12 12 LEU CG C 13 26.398 0.3 . 1 . . . A 34 LEU CG . 25538 1 173 . 1 1 12 12 LEU CD1 C 13 24.274 0.3 . 1 . . . A 34 LEU CD1 . 25538 1 174 . 1 1 12 12 LEU CD2 C 13 25.75 0.3 . 1 . . . A 34 LEU CD2 . 25538 1 175 . 1 1 12 12 LEU N N 15 121.73 0.3 . 1 . . . A 34 LEU N . 25538 1 176 . 1 1 13 13 LYS H H 1 7.964 0.02 . 1 . . . A 35 LYS H . 25538 1 177 . 1 1 13 13 LYS HA H 1 3.804 0.02 . 1 . . . A 35 LYS HA . 25538 1 178 . 1 1 13 13 LYS HB2 H 1 1.774 0.02 . 2 . . . A 35 LYS HB2 . 25538 1 179 . 1 1 13 13 LYS HB3 H 1 1.697 0.02 . 2 . . . A 35 LYS HB3 . 25538 1 180 . 1 1 13 13 LYS HG2 H 1 1.317 0.02 . 1 . . . A 35 LYS HG2 . 25538 1 181 . 1 1 13 13 LYS HG3 H 1 1.317 0.02 . 1 . . . A 35 LYS HG3 . 25538 1 182 . 1 1 13 13 LYS HD2 H 1 1.557 0.02 . 1 . . . A 35 LYS HD2 . 25538 1 183 . 1 1 13 13 LYS HD3 H 1 1.557 0.02 . 1 . . . A 35 LYS HD3 . 25538 1 184 . 1 1 13 13 LYS HE2 H 1 2.835 0.02 . 1 . . . A 35 LYS HE2 . 25538 1 185 . 1 1 13 13 LYS HE3 H 1 2.835 0.02 . 1 . . . A 35 LYS HE3 . 25538 1 186 . 1 1 13 13 LYS C C 13 180.207 0.3 . 1 . . . A 35 LYS C . 25538 1 187 . 1 1 13 13 LYS CA C 13 60.14 0.3 . 1 . . . A 35 LYS CA . 25538 1 188 . 1 1 13 13 LYS CB C 13 32.569 0.3 . 1 . . . A 35 LYS CB . 25538 1 189 . 1 1 13 13 LYS CG C 13 25.227 0.3 . 1 . . . A 35 LYS CG . 25538 1 190 . 1 1 13 13 LYS CD C 13 29.741 0.3 . 1 . . . A 35 LYS CD . 25538 1 191 . 1 1 13 13 LYS CE C 13 42.148 0.3 . 1 . . . A 35 LYS CE . 25538 1 192 . 1 1 13 13 LYS N N 15 114.927 0.3 . 1 . . . A 35 LYS N . 25538 1 193 . 1 1 14 14 ILE H H 1 6.739 0.02 . 1 . . . A 36 ILE H . 25538 1 194 . 1 1 14 14 ILE HA H 1 3.303 0.02 . 1 . . . A 36 ILE HA . 25538 1 195 . 1 1 14 14 ILE HB H 1 1.668 0.02 . 1 . . . A 36 ILE HB . 25538 1 196 . 1 1 14 14 ILE HG12 H 1 1.413 0.02 . 2 . . . A 36 ILE HG12 . 25538 1 197 . 1 1 14 14 ILE HG13 H 1 0.671 0.02 . 2 . . . A 36 ILE HG13 . 25538 1 198 . 1 1 14 14 ILE HG21 H 1 -0.292 0.02 . 1 . . . A 36 ILE HG21 . 25538 1 199 . 1 1 14 14 ILE HG22 H 1 -0.292 0.02 . 1 . . . A 36 ILE HG22 . 25538 1 200 . 1 1 14 14 ILE HG23 H 1 -0.292 0.02 . 1 . . . A 36 ILE HG23 . 25538 1 201 . 1 1 14 14 ILE HD11 H 1 0.348 0.02 . 1 . . . A 36 ILE HD11 . 25538 1 202 . 1 1 14 14 ILE HD12 H 1 0.348 0.02 . 1 . . . A 36 ILE HD12 . 25538 1 203 . 1 1 14 14 ILE HD13 H 1 0.348 0.02 . 1 . . . A 36 ILE HD13 . 25538 1 204 . 1 1 14 14 ILE C C 13 176.418 0.3 . 1 . . . A 36 ILE C . 25538 1 205 . 1 1 14 14 ILE CA C 13 64.484 0.3 . 1 . . . A 36 ILE CA . 25538 1 206 . 1 1 14 14 ILE CB C 13 37.629 0.3 . 1 . . . A 36 ILE CB . 25538 1 207 . 1 1 14 14 ILE CG1 C 13 29.058 0.3 . 1 . . . A 36 ILE CG1 . 25538 1 208 . 1 1 14 14 ILE CG2 C 13 15.599 0.3 . 1 . . . A 36 ILE CG2 . 25538 1 209 . 1 1 14 14 ILE CD1 C 13 13.546 0.3 . 1 . . . A 36 ILE CD1 . 25538 1 210 . 1 1 14 14 ILE N N 15 119.935 0.3 . 1 . . . A 36 ILE N . 25538 1 211 . 1 1 15 15 LEU H H 1 7.633 0.02 . 1 . . . A 37 LEU H . 25538 1 212 . 1 1 15 15 LEU HA H 1 3.528 0.02 . 1 . . . A 37 LEU HA . 25538 1 213 . 1 1 15 15 LEU HB2 H 1 1.348 0.02 . 2 . . . A 37 LEU HB2 . 25538 1 214 . 1 1 15 15 LEU HB3 H 1 0.572 0.02 . 2 . . . A 37 LEU HB3 . 25538 1 215 . 1 1 15 15 LEU HG H 1 1.616 0.02 . 1 . . . A 37 LEU HG . 25538 1 216 . 1 1 15 15 LEU HD11 H 1 0.416 0.02 . 2 . . . A 37 LEU HD11 . 25538 1 217 . 1 1 15 15 LEU HD12 H 1 0.416 0.02 . 2 . . . A 37 LEU HD12 . 25538 1 218 . 1 1 15 15 LEU HD13 H 1 0.416 0.02 . 2 . . . A 37 LEU HD13 . 25538 1 219 . 1 1 15 15 LEU HD21 H 1 0.112 0.02 . 2 . . . A 37 LEU HD21 . 25538 1 220 . 1 1 15 15 LEU HD22 H 1 0.112 0.02 . 2 . . . A 37 LEU HD22 . 25538 1 221 . 1 1 15 15 LEU HD23 H 1 0.112 0.02 . 2 . . . A 37 LEU HD23 . 25538 1 222 . 1 1 15 15 LEU C C 13 180.263 0.3 . 1 . . . A 37 LEU C . 25538 1 223 . 1 1 15 15 LEU CA C 13 58.225 0.3 . 1 . . . A 37 LEU CA . 25538 1 224 . 1 1 15 15 LEU CB C 13 39.142 0.3 . 1 . . . A 37 LEU CB . 25538 1 225 . 1 1 15 15 LEU CG C 13 26.632 0.3 . 1 . . . A 37 LEU CG . 25538 1 226 . 1 1 15 15 LEU CD1 C 13 23.252 0.3 . 1 . . . A 37 LEU CD1 . 25538 1 227 . 1 1 15 15 LEU CD2 C 13 26.493 0.3 . 1 . . . A 37 LEU CD2 . 25538 1 228 . 1 1 15 15 LEU N N 15 116.682 0.3 . 1 . . . A 37 LEU N . 25538 1 229 . 1 1 16 16 HIS H H 1 8.932 0.02 . 1 . . . A 38 HIS H . 25538 1 230 . 1 1 16 16 HIS HA H 1 4.682 0.02 . 1 . . . A 38 HIS HA . 25538 1 231 . 1 1 16 16 HIS HB2 H 1 3.072 0.02 . 1 . . . A 38 HIS HB2 . 25538 1 232 . 1 1 16 16 HIS HB3 H 1 3.072 0.02 . 1 . . . A 38 HIS HB3 . 25538 1 233 . 1 1 16 16 HIS HD2 H 1 6.469 0.02 . 1 . . . A 38 HIS HD2 . 25538 1 234 . 1 1 16 16 HIS HE1 H 1 7.951 0.02 . 1 . . . A 38 HIS HE1 . 25538 1 235 . 1 1 16 16 HIS C C 13 179.936 0.3 . 1 . . . A 38 HIS C . 25538 1 236 . 1 1 16 16 HIS CA C 13 57.291 0.3 . 1 . . . A 38 HIS CA . 25538 1 237 . 1 1 16 16 HIS CB C 13 30.732 0.3 . 1 . . . A 38 HIS CB . 25538 1 238 . 1 1 16 16 HIS CD2 C 13 115.087 0.3 . 1 . . . A 38 HIS CD2 . 25538 1 239 . 1 1 16 16 HIS CE1 C 13 137.829 0.3 . 1 . . . A 38 HIS CE1 . 25538 1 240 . 1 1 16 16 HIS N N 15 117.463 0.3 . 1 . . . A 38 HIS N . 25538 1 241 . 1 1 17 17 ALA H H 1 7.951 0.02 . 1 . . . A 39 ALA H . 25538 1 242 . 1 1 17 17 ALA HA H 1 4.251 0.02 . 1 . . . A 39 ALA HA . 25538 1 243 . 1 1 17 17 ALA HB1 H 1 1.734 0.02 . 1 . . . A 39 ALA HB1 . 25538 1 244 . 1 1 17 17 ALA HB2 H 1 1.734 0.02 . 1 . . . A 39 ALA HB2 . 25538 1 245 . 1 1 17 17 ALA HB3 H 1 1.734 0.02 . 1 . . . A 39 ALA HB3 . 25538 1 246 . 1 1 17 17 ALA C C 13 178.764 0.3 . 1 . . . A 39 ALA C . 25538 1 247 . 1 1 17 17 ALA CA C 13 55.123 0.3 . 1 . . . A 39 ALA CA . 25538 1 248 . 1 1 17 17 ALA CB C 13 18.111 0.3 . 1 . . . A 39 ALA CB . 25538 1 249 . 1 1 17 17 ALA N N 15 124.102 0.3 . 1 . . . A 39 ALA N . 25538 1 250 . 1 1 18 18 ALA H H 1 7.647 0.02 . 1 . . . A 40 ALA H . 25538 1 251 . 1 1 18 18 ALA HA H 1 4.421 0.02 . 1 . . . A 40 ALA HA . 25538 1 252 . 1 1 18 18 ALA HB1 H 1 1.757 0.02 . 1 . . . A 40 ALA HB1 . 25538 1 253 . 1 1 18 18 ALA HB2 H 1 1.757 0.02 . 1 . . . A 40 ALA HB2 . 25538 1 254 . 1 1 18 18 ALA HB3 H 1 1.757 0.02 . 1 . . . A 40 ALA HB3 . 25538 1 255 . 1 1 18 18 ALA C C 13 176.261 0.3 . 1 . . . A 40 ALA C . 25538 1 256 . 1 1 18 18 ALA CA C 13 52.136 0.3 . 1 . . . A 40 ALA CA . 25538 1 257 . 1 1 18 18 ALA CB C 13 21.112 0.3 . 1 . . . A 40 ALA CB . 25538 1 258 . 1 1 18 18 ALA N N 15 118.164 0.3 . 1 . . . A 40 ALA N . 25538 1 259 . 1 1 19 19 GLY H H 1 7.677 0.02 . 1 . . . A 41 GLY H . 25538 1 260 . 1 1 19 19 GLY HA2 H 1 4.455 0.02 . 2 . . . A 41 GLY HA2 . 25538 1 261 . 1 1 19 19 GLY HA3 H 1 3.633 0.02 . 2 . . . A 41 GLY HA3 . 25538 1 262 . 1 1 19 19 GLY C C 13 174.412 0.3 . 1 . . . A 41 GLY C . 25538 1 263 . 1 1 19 19 GLY CA C 13 44.854 0.3 . 1 . . . A 41 GLY CA . 25538 1 264 . 1 1 19 19 GLY N N 15 103.894 0.3 . 1 . . . A 41 GLY N . 25538 1 265 . 1 1 20 20 ALA H H 1 7.559 0.02 . 1 . . . A 42 ALA H . 25538 1 266 . 1 1 20 20 ALA HA H 1 3.63 0.02 . 1 . . . A 42 ALA HA . 25538 1 267 . 1 1 20 20 ALA HB1 H 1 0.157 0.02 . 1 . . . A 42 ALA HB1 . 25538 1 268 . 1 1 20 20 ALA HB2 H 1 0.157 0.02 . 1 . . . A 42 ALA HB2 . 25538 1 269 . 1 1 20 20 ALA HB3 H 1 0.157 0.02 . 1 . . . A 42 ALA HB3 . 25538 1 270 . 1 1 20 20 ALA C C 13 175.956 0.3 . 1 . . . A 42 ALA C . 25538 1 271 . 1 1 20 20 ALA CA C 13 52.68 0.3 . 1 . . . A 42 ALA CA . 25538 1 272 . 1 1 20 20 ALA CB C 13 19.233 0.3 . 1 . . . A 42 ALA CB . 25538 1 273 . 1 1 20 20 ALA N N 15 123.549 0.3 . 1 . . . A 42 ALA N . 25538 1 274 . 1 1 21 21 GLN H H 1 8.531 0.02 . 1 . . . A 43 GLN H . 25538 1 275 . 1 1 21 21 GLN HA H 1 4.378 0.02 . 1 . . . A 43 GLN HA . 25538 1 276 . 1 1 21 21 GLN HB2 H 1 1.95 0.02 . 2 . . . A 43 GLN HB2 . 25538 1 277 . 1 1 21 21 GLN HB3 H 1 1.799 0.02 . 2 . . . A 43 GLN HB3 . 25538 1 278 . 1 1 21 21 GLN HG2 H 1 2.235 0.02 . 2 . . . A 43 GLN HG2 . 25538 1 279 . 1 1 21 21 GLN HG3 H 1 2.169 0.02 . 2 . . . A 43 GLN HG3 . 25538 1 280 . 1 1 21 21 GLN HE21 H 1 6.697 0.02 . 1 . . . A 43 GLN HE21 . 25538 1 281 . 1 1 21 21 GLN HE22 H 1 7.368 0.02 . 1 . . . A 43 GLN HE22 . 25538 1 282 . 1 1 21 21 GLN C C 13 175.528 0.3 . 1 . . . A 43 GLN C . 25538 1 283 . 1 1 21 21 GLN CA C 13 54.619 0.3 . 1 . . . A 43 GLN CA . 25538 1 284 . 1 1 21 21 GLN CB C 13 32.196 0.3 . 1 . . . A 43 GLN CB . 25538 1 285 . 1 1 21 21 GLN CG C 13 33.733 0.3 . 1 . . . A 43 GLN CG . 25538 1 286 . 1 1 21 21 GLN N N 15 117.516 0.3 . 1 . . . A 43 GLN N . 25538 1 287 . 1 1 21 21 GLN NE2 N 15 111.909 0.3 . 1 . . . A 43 GLN NE2 . 25538 1 288 . 1 1 22 22 GLY H H 1 8.535 0.02 . 1 . . . A 44 GLY H . 25538 1 289 . 1 1 22 22 GLY HA2 H 1 4.129 0.02 . 2 . . . A 44 GLY HA2 . 25538 1 290 . 1 1 22 22 GLY HA3 H 1 3.752 0.02 . 2 . . . A 44 GLY HA3 . 25538 1 291 . 1 1 22 22 GLY C C 13 174.073 0.3 . 1 . . . A 44 GLY C . 25538 1 292 . 1 1 22 22 GLY CA C 13 44.623 0.3 . 1 . . . A 44 GLY CA . 25538 1 293 . 1 1 22 22 GLY N N 15 108.084 0.3 . 1 . . . A 44 GLY N . 25538 1 294 . 1 1 23 23 GLU H H 1 8.293 0.02 . 1 . . . A 45 GLU H . 25538 1 295 . 1 1 23 23 GLU HA H 1 4.61 0.02 . 1 . . . A 45 GLU HA . 25538 1 296 . 1 1 23 23 GLU HB2 H 1 2.081 0.02 . 2 . . . A 45 GLU HB2 . 25538 1 297 . 1 1 23 23 GLU HB3 H 1 1.804 0.02 . 2 . . . A 45 GLU HB3 . 25538 1 298 . 1 1 23 23 GLU HG2 H 1 2.152 0.02 . 2 . . . A 45 GLU HG2 . 25538 1 299 . 1 1 23 23 GLU HG3 H 1 2.095 0.02 . 2 . . . A 45 GLU HG3 . 25538 1 300 . 1 1 23 23 GLU C C 13 174.007 0.3 . 1 . . . A 45 GLU C . 25538 1 301 . 1 1 23 23 GLU CA C 13 56.85 0.3 . 1 . . . A 45 GLU CA . 25538 1 302 . 1 1 23 23 GLU CB C 13 33.035 0.3 . 1 . . . A 45 GLU CB . 25538 1 303 . 1 1 23 23 GLU CG C 13 36.79 0.3 . 1 . . . A 45 GLU CG . 25538 1 304 . 1 1 23 23 GLU N N 15 114.485 0.3 . 1 . . . A 45 GLU N . 25538 1 305 . 1 1 24 24 MET H H 1 6.871 0.02 . 1 . . . A 46 MET H . 25538 1 306 . 1 1 24 24 MET HA H 1 5.047 0.02 . 1 . . . A 46 MET HA . 25538 1 307 . 1 1 24 24 MET HB2 H 1 1.655 0.02 . 1 . . . A 46 MET HB2 . 25538 1 308 . 1 1 24 24 MET HB3 H 1 1.655 0.02 . 1 . . . A 46 MET HB3 . 25538 1 309 . 1 1 24 24 MET HG2 H 1 2.31 0.02 . 2 . . . A 46 MET HG2 . 25538 1 310 . 1 1 24 24 MET HG3 H 1 2.224 0.02 . 2 . . . A 46 MET HG3 . 25538 1 311 . 1 1 24 24 MET HE1 H 1 1.873 0.02 . 1 . . . A 46 MET HE1 . 25538 1 312 . 1 1 24 24 MET HE2 H 1 1.873 0.02 . 1 . . . A 46 MET HE2 . 25538 1 313 . 1 1 24 24 MET HE3 H 1 1.873 0.02 . 1 . . . A 46 MET HE3 . 25538 1 314 . 1 1 24 24 MET C C 13 174.637 0.3 . 1 . . . A 46 MET C . 25538 1 315 . 1 1 24 24 MET CA C 13 54.239 0.3 . 1 . . . A 46 MET CA . 25538 1 316 . 1 1 24 24 MET CB C 13 35.727 0.3 . 1 . . . A 46 MET CB . 25538 1 317 . 1 1 24 24 MET CG C 13 32.025 0.3 . 1 . . . A 46 MET CG . 25538 1 318 . 1 1 24 24 MET CE C 13 17.055 0.3 . 1 . . . A 46 MET CE . 25538 1 319 . 1 1 24 24 MET N N 15 115.37 0.3 . 1 . . . A 46 MET N . 25538 1 320 . 1 1 25 25 PHE H H 1 8.611 0.02 . 1 . . . A 47 PHE H . 25538 1 321 . 1 1 25 25 PHE HA H 1 5.104 0.02 . 1 . . . A 47 PHE HA . 25538 1 322 . 1 1 25 25 PHE HB2 H 1 3.638 0.02 . 2 . . . A 47 PHE HB2 . 25538 1 323 . 1 1 25 25 PHE HB3 H 1 2.081 0.02 . 2 . . . A 47 PHE HB3 . 25538 1 324 . 1 1 25 25 PHE HD1 H 1 6.843 0.02 . 1 . . . A 47 PHE HD1 . 25538 1 325 . 1 1 25 25 PHE HD2 H 1 6.843 0.02 . 1 . . . A 47 PHE HD2 . 25538 1 326 . 1 1 25 25 PHE HE1 H 1 6.934 0.02 . 1 . . . A 47 PHE HE1 . 25538 1 327 . 1 1 25 25 PHE HE2 H 1 6.934 0.02 . 1 . . . A 47 PHE HE2 . 25538 1 328 . 1 1 25 25 PHE HZ H 1 6.589 0.02 . 1 . . . A 47 PHE HZ . 25538 1 329 . 1 1 25 25 PHE C C 13 175.742 0.3 . 1 . . . A 47 PHE C . 25538 1 330 . 1 1 25 25 PHE CA C 13 57.365 0.3 . 1 . . . A 47 PHE CA . 25538 1 331 . 1 1 25 25 PHE CB C 13 46.882 0.3 . 1 . . . A 47 PHE CB . 25538 1 332 . 1 1 25 25 PHE CD1 C 13 133.182 0.3 . 1 . . . A 47 PHE CD1 . 25538 1 333 . 1 1 25 25 PHE CD2 C 13 133.182 0.3 . 1 . . . A 47 PHE CD2 . 25538 1 334 . 1 1 25 25 PHE CE1 C 13 131.303 0.3 . 1 . . . A 47 PHE CE1 . 25538 1 335 . 1 1 25 25 PHE CE2 C 13 131.303 0.3 . 1 . . . A 47 PHE CE2 . 25538 1 336 . 1 1 25 25 PHE CZ C 13 129.697 0.3 . 1 . . . A 47 PHE CZ . 25538 1 337 . 1 1 25 25 PHE N N 15 118.922 0.3 . 1 . . . A 47 PHE N . 25538 1 338 . 1 1 26 26 THR H H 1 9.113 0.02 . 1 . . . A 48 THR H . 25538 1 339 . 1 1 26 26 THR HA H 1 4.982 0.02 . 1 . . . A 48 THR HA . 25538 1 340 . 1 1 26 26 THR HB H 1 4.74 0.02 . 1 . . . A 48 THR HB . 25538 1 341 . 1 1 26 26 THR HG21 H 1 1.288 0.02 . 1 . . . A 48 THR HG21 . 25538 1 342 . 1 1 26 26 THR HG22 H 1 1.288 0.02 . 1 . . . A 48 THR HG22 . 25538 1 343 . 1 1 26 26 THR HG23 H 1 1.288 0.02 . 1 . . . A 48 THR HG23 . 25538 1 344 . 1 1 26 26 THR C C 13 176.666 0.3 . 1 . . . A 48 THR C . 25538 1 345 . 1 1 26 26 THR CA C 13 61.021 0.3 . 1 . . . A 48 THR CA . 25538 1 346 . 1 1 26 26 THR CB C 13 71.136 0.3 . 1 . . . A 48 THR CB . 25538 1 347 . 1 1 26 26 THR CG2 C 13 22.461 0.3 . 1 . . . A 48 THR CG2 . 25538 1 348 . 1 1 26 26 THR N N 15 110.603 0.3 . 1 . . . A 48 THR N . 25538 1 349 . 1 1 27 27 VAL H H 1 9.074 0.02 . 1 . . . A 49 VAL H . 25538 1 350 . 1 1 27 27 VAL HA H 1 3.393 0.02 . 1 . . . A 49 VAL HA . 25538 1 351 . 1 1 27 27 VAL HB H 1 2.008 0.02 . 1 . . . A 49 VAL HB . 25538 1 352 . 1 1 27 27 VAL HG11 H 1 0.948 0.02 . 2 . . . A 49 VAL HG11 . 25538 1 353 . 1 1 27 27 VAL HG12 H 1 0.948 0.02 . 2 . . . A 49 VAL HG12 . 25538 1 354 . 1 1 27 27 VAL HG13 H 1 0.948 0.02 . 2 . . . A 49 VAL HG13 . 25538 1 355 . 1 1 27 27 VAL HG21 H 1 0.859 0.02 . 2 . . . A 49 VAL HG21 . 25538 1 356 . 1 1 27 27 VAL HG22 H 1 0.859 0.02 . 2 . . . A 49 VAL HG22 . 25538 1 357 . 1 1 27 27 VAL HG23 H 1 0.859 0.02 . 2 . . . A 49 VAL HG23 . 25538 1 358 . 1 1 27 27 VAL C C 13 177.726 0.3 . 1 . . . A 49 VAL C . 25538 1 359 . 1 1 27 27 VAL CA C 13 68.209 0.3 . 1 . . . A 49 VAL CA . 25538 1 360 . 1 1 27 27 VAL CB C 13 31.361 0.3 . 1 . . . A 49 VAL CB . 25538 1 361 . 1 1 27 27 VAL CG1 C 13 23.793 0.3 . 1 . . . A 49 VAL CG1 . 25538 1 362 . 1 1 27 27 VAL CG2 C 13 21.576 0.3 . 1 . . . A 49 VAL CG2 . 25538 1 363 . 1 1 27 27 VAL N N 15 121.595 0.3 . 1 . . . A 49 VAL N . 25538 1 364 . 1 1 28 28 LYS H H 1 8.131 0.02 . 1 . . . A 50 LYS H . 25538 1 365 . 1 1 28 28 LYS HA H 1 3.959 0.02 . 1 . . . A 50 LYS HA . 25538 1 366 . 1 1 28 28 LYS HB2 H 1 1.837 0.02 . 2 . . . A 50 LYS HB2 . 25538 1 367 . 1 1 28 28 LYS HB3 H 1 1.754 0.02 . 2 . . . A 50 LYS HB3 . 25538 1 368 . 1 1 28 28 LYS HG2 H 1 1.512 0.02 . 2 . . . A 50 LYS HG2 . 25538 1 369 . 1 1 28 28 LYS HG3 H 1 1.366 0.02 . 2 . . . A 50 LYS HG3 . 25538 1 370 . 1 1 28 28 LYS HD2 H 1 1.661 0.02 . 2 . . . A 50 LYS HD2 . 25538 1 371 . 1 1 28 28 LYS HD3 H 1 1.57 0.02 . 2 . . . A 50 LYS HD3 . 25538 1 372 . 1 1 28 28 LYS HE2 H 1 2.944 0.02 . 2 . . . A 50 LYS HE2 . 25538 1 373 . 1 1 28 28 LYS HE3 H 1 2.855 0.02 . 2 . . . A 50 LYS HE3 . 25538 1 374 . 1 1 28 28 LYS C C 13 180.06 0.3 . 1 . . . A 50 LYS C . 25538 1 375 . 1 1 28 28 LYS CA C 13 59.92 0.3 . 1 . . . A 50 LYS CA . 25538 1 376 . 1 1 28 28 LYS CB C 13 32.807 0.3 . 1 . . . A 50 LYS CB . 25538 1 377 . 1 1 28 28 LYS CG C 13 25.619 0.3 . 1 . . . A 50 LYS CG . 25538 1 378 . 1 1 28 28 LYS CD C 13 29.52 0.3 . 1 . . . A 50 LYS CD . 25538 1 379 . 1 1 28 28 LYS CE C 13 42.281 0.3 . 1 . . . A 50 LYS CE . 25538 1 380 . 1 1 28 28 LYS N N 15 118.504 0.3 . 1 . . . A 50 LYS N . 25538 1 381 . 1 1 29 29 GLU H H 1 7.882 0.02 . 1 . . . A 51 GLU H . 25538 1 382 . 1 1 29 29 GLU HA H 1 4.038 0.02 . 1 . . . A 51 GLU HA . 25538 1 383 . 1 1 29 29 GLU HB2 H 1 2.864 0.02 . 2 . . . A 51 GLU HB2 . 25538 1 384 . 1 1 29 29 GLU HB3 H 1 2.197 0.02 . 2 . . . A 51 GLU HB3 . 25538 1 385 . 1 1 29 29 GLU HG2 H 1 2.496 0.02 . 2 . . . A 51 GLU HG2 . 25538 1 386 . 1 1 29 29 GLU HG3 H 1 2.357 0.02 . 2 . . . A 51 GLU HG3 . 25538 1 387 . 1 1 29 29 GLU C C 13 178.583 0.3 . 1 . . . A 51 GLU C . 25538 1 388 . 1 1 29 29 GLU CA C 13 59.856 0.3 . 1 . . . A 51 GLU CA . 25538 1 389 . 1 1 29 29 GLU CB C 13 31.402 0.3 . 1 . . . A 51 GLU CB . 25538 1 390 . 1 1 29 29 GLU CG C 13 38.146 0.3 . 1 . . . A 51 GLU CG . 25538 1 391 . 1 1 29 29 GLU N N 15 119.547 0.3 . 1 . . . A 51 GLU N . 25538 1 392 . 1 1 30 30 VAL H H 1 8.258 0.02 . 1 . . . A 52 VAL H . 25538 1 393 . 1 1 30 30 VAL HA H 1 3.254 0.02 . 1 . . . A 52 VAL HA . 25538 1 394 . 1 1 30 30 VAL HB H 1 2.373 0.02 . 1 . . . A 52 VAL HB . 25538 1 395 . 1 1 30 30 VAL HG11 H 1 0.805 0.02 . 2 . . . A 52 VAL HG11 . 25538 1 396 . 1 1 30 30 VAL HG12 H 1 0.805 0.02 . 2 . . . A 52 VAL HG12 . 25538 1 397 . 1 1 30 30 VAL HG13 H 1 0.805 0.02 . 2 . . . A 52 VAL HG13 . 25538 1 398 . 1 1 30 30 VAL HG21 H 1 0.767 0.02 . 2 . . . A 52 VAL HG21 . 25538 1 399 . 1 1 30 30 VAL HG22 H 1 0.767 0.02 . 2 . . . A 52 VAL HG22 . 25538 1 400 . 1 1 30 30 VAL HG23 H 1 0.767 0.02 . 2 . . . A 52 VAL HG23 . 25538 1 401 . 1 1 30 30 VAL C C 13 177.546 0.3 . 1 . . . A 52 VAL C . 25538 1 402 . 1 1 30 30 VAL CA C 13 67.861 0.3 . 1 . . . A 52 VAL CA . 25538 1 403 . 1 1 30 30 VAL CB C 13 31.231 0.3 . 1 . . . A 52 VAL CB . 25538 1 404 . 1 1 30 30 VAL CG1 C 13 22.833 0.3 . 1 . . . A 52 VAL CG1 . 25538 1 405 . 1 1 30 30 VAL CG2 C 13 21.826 0.3 . 1 . . . A 52 VAL CG2 . 25538 1 406 . 1 1 30 30 VAL N N 15 119.078 0.3 . 1 . . . A 52 VAL N . 25538 1 407 . 1 1 31 31 MET H H 1 8.201 0.02 . 1 . . . A 53 MET H . 25538 1 408 . 1 1 31 31 MET HA H 1 4.231 0.02 . 1 . . . A 53 MET HA . 25538 1 409 . 1 1 31 31 MET HB2 H 1 2.737 0.02 . 2 . . . A 53 MET HB2 . 25538 1 410 . 1 1 31 31 MET HB3 H 1 2.651 0.02 . 2 . . . A 53 MET HB3 . 25538 1 411 . 1 1 31 31 MET HG2 H 1 2.26 0.02 . 2 . . . A 53 MET HG2 . 25538 1 412 . 1 1 31 31 MET HG3 H 1 1.926 0.02 . 2 . . . A 53 MET HG3 . 25538 1 413 . 1 1 31 31 MET HE1 H 1 1.736 0.02 . 1 . . . A 53 MET HE1 . 25538 1 414 . 1 1 31 31 MET HE2 H 1 1.736 0.02 . 1 . . . A 53 MET HE2 . 25538 1 415 . 1 1 31 31 MET HE3 H 1 1.736 0.02 . 1 . . . A 53 MET HE3 . 25538 1 416 . 1 1 31 31 MET C C 13 178.64 0.3 . 1 . . . A 53 MET C . 25538 1 417 . 1 1 31 31 MET CA C 13 57.902 0.3 . 1 . . . A 53 MET CA . 25538 1 418 . 1 1 31 31 MET CB C 13 32.64 0.3 . 1 . . . A 53 MET CB . 25538 1 419 . 1 1 31 31 MET CG C 13 30.858 0.3 . 1 . . . A 53 MET CG . 25538 1 420 . 1 1 31 31 MET CE C 13 17.192 0.3 . 1 . . . A 53 MET CE . 25538 1 421 . 1 1 31 31 MET N N 15 114.606 0.3 . 1 . . . A 53 MET N . 25538 1 422 . 1 1 32 32 HIS H H 1 8.122 0.02 . 1 . . . A 54 HIS H . 25538 1 423 . 1 1 32 32 HIS HA H 1 4.146 0.02 . 1 . . . A 54 HIS HA . 25538 1 424 . 1 1 32 32 HIS HB2 H 1 3.15 0.02 . 2 . . . A 54 HIS HB2 . 25538 1 425 . 1 1 32 32 HIS HB3 H 1 3.026 0.02 . 2 . . . A 54 HIS HB3 . 25538 1 426 . 1 1 32 32 HIS HD2 H 1 5.195 0.02 . 1 . . . A 54 HIS HD2 . 25538 1 427 . 1 1 32 32 HIS HE1 H 1 7.673 0.02 . 1 . . . A 54 HIS HE1 . 25538 1 428 . 1 1 32 32 HIS C C 13 178.531 0.3 . 1 . . . A 54 HIS C . 25538 1 429 . 1 1 32 32 HIS CA C 13 60.012 0.3 . 1 . . . A 54 HIS CA . 25538 1 430 . 1 1 32 32 HIS CB C 13 30.16 0.3 . 1 . . . A 54 HIS CB . 25538 1 431 . 1 1 32 32 HIS CD2 C 13 118.696 0.3 . 1 . . . A 54 HIS CD2 . 25538 1 432 . 1 1 32 32 HIS CE1 C 13 138.38 0.3 . 1 . . . A 54 HIS CE1 . 25538 1 433 . 1 1 32 32 HIS N N 15 118.707 0.3 . 1 . . . A 54 HIS N . 25538 1 434 . 1 1 33 33 TYR H H 1 8.48 0.02 . 1 . . . A 55 TYR H . 25538 1 435 . 1 1 33 33 TYR HA H 1 3.868 0.02 . 1 . . . A 55 TYR HA . 25538 1 436 . 1 1 33 33 TYR HB2 H 1 2.837 0.02 . 2 . . . A 55 TYR HB2 . 25538 1 437 . 1 1 33 33 TYR HB3 H 1 2.653 0.02 . 2 . . . A 55 TYR HB3 . 25538 1 438 . 1 1 33 33 TYR HD1 H 1 6.994 0.02 . 1 . . . A 55 TYR HD1 . 25538 1 439 . 1 1 33 33 TYR HD2 H 1 6.994 0.02 . 1 . . . A 55 TYR HD2 . 25538 1 440 . 1 1 33 33 TYR HE1 H 1 6.873 0.02 . 1 . . . A 55 TYR HE1 . 25538 1 441 . 1 1 33 33 TYR HE2 H 1 6.873 0.02 . 1 . . . A 55 TYR HE2 . 25538 1 442 . 1 1 33 33 TYR CA C 13 63.737 0.3 . 1 . . . A 55 TYR CA . 25538 1 443 . 1 1 33 33 TYR CB C 13 39.034 0.3 . 1 . . . A 55 TYR CB . 25538 1 444 . 1 1 33 33 TYR CD1 C 13 133.195 0.3 . 1 . . . A 55 TYR CD1 . 25538 1 445 . 1 1 33 33 TYR CD2 C 13 133.195 0.3 . 1 . . . A 55 TYR CD2 . 25538 1 446 . 1 1 33 33 TYR CE1 C 13 118.304 0.3 . 1 . . . A 55 TYR CE1 . 25538 1 447 . 1 1 33 33 TYR CE2 C 13 118.304 0.3 . 1 . . . A 55 TYR CE2 . 25538 1 448 . 1 1 33 33 TYR N N 15 116.875 0.3 . 1 . . . A 55 TYR N . 25538 1 449 . 1 1 34 34 LEU H H 1 8.452 0.02 . 1 . . . A 56 LEU H . 25538 1 450 . 1 1 34 34 LEU HA H 1 3.831 0.02 . 1 . . . A 56 LEU HA . 25538 1 451 . 1 1 34 34 LEU HB2 H 1 1.881 0.02 . 2 . . . A 56 LEU HB2 . 25538 1 452 . 1 1 34 34 LEU HB3 H 1 1.443 0.02 . 2 . . . A 56 LEU HB3 . 25538 1 453 . 1 1 34 34 LEU HG H 1 1.616 0.02 . 1 . . . A 56 LEU HG . 25538 1 454 . 1 1 34 34 LEU HD11 H 1 0.682 0.02 . 2 . . . A 56 LEU HD11 . 25538 1 455 . 1 1 34 34 LEU HD12 H 1 0.682 0.02 . 2 . . . A 56 LEU HD12 . 25538 1 456 . 1 1 34 34 LEU HD13 H 1 0.682 0.02 . 2 . . . A 56 LEU HD13 . 25538 1 457 . 1 1 34 34 LEU HD21 H 1 0.483 0.02 . 2 . . . A 56 LEU HD21 . 25538 1 458 . 1 1 34 34 LEU HD22 H 1 0.483 0.02 . 2 . . . A 56 LEU HD22 . 25538 1 459 . 1 1 34 34 LEU HD23 H 1 0.483 0.02 . 2 . . . A 56 LEU HD23 . 25538 1 460 . 1 1 34 34 LEU CA C 13 58.363 0.3 . 1 . . . A 56 LEU CA . 25538 1 461 . 1 1 34 34 LEU CB C 13 42.392 0.3 . 1 . . . A 56 LEU CB . 25538 1 462 . 1 1 34 34 LEU CG C 13 27.148 0.3 . 1 . . . A 56 LEU CG . 25538 1 463 . 1 1 34 34 LEU CD1 C 13 26.257 0.3 . 1 . . . A 56 LEU CD1 . 25538 1 464 . 1 1 34 34 LEU CD2 C 13 24.347 0.3 . 1 . . . A 56 LEU CD2 . 25538 1 465 . 1 1 34 34 LEU N N 15 120.976 0.3 . 1 . . . A 56 LEU N . 25538 1 466 . 1 1 35 35 GLY H H 1 7.71 0.02 . 1 . . . A 57 GLY H . 25538 1 467 . 1 1 35 35 GLY HA2 H 1 2.982 0.02 . 2 . . . A 57 GLY HA2 . 25538 1 468 . 1 1 35 35 GLY HA3 H 1 2.484 0.02 . 2 . . . A 57 GLY HA3 . 25538 1 469 . 1 1 35 35 GLY CA C 13 47.146 0.3 . 1 . . . A 57 GLY CA . 25538 1 470 . 1 1 35 35 GLY N N 15 105.05 0.3 . 1 . . . A 57 GLY N . 25538 1 471 . 1 1 36 36 GLN H H 1 7.649 0.02 . 1 . . . A 58 GLN H . 25538 1 472 . 1 1 36 36 GLN HA H 1 3.827 0.02 . 1 . . . A 58 GLN HA . 25538 1 473 . 1 1 36 36 GLN HB2 H 1 1.932 0.02 . 1 . . . A 58 GLN HB2 . 25538 1 474 . 1 1 36 36 GLN HB3 H 1 1.932 0.02 . 1 . . . A 58 GLN HB3 . 25538 1 475 . 1 1 36 36 GLN HG2 H 1 2.057 0.02 . 1 . . . A 58 GLN HG2 . 25538 1 476 . 1 1 36 36 GLN HG3 H 1 2.057 0.02 . 1 . . . A 58 GLN HG3 . 25538 1 477 . 1 1 36 36 GLN HE21 H 1 6.9 0.02 . 1 . . . A 58 GLN HE21 . 25538 1 478 . 1 1 36 36 GLN HE22 H 1 7.432 0.02 . 1 . . . A 58 GLN HE22 . 25538 1 479 . 1 1 36 36 GLN CA C 13 58.678 0.3 . 1 . . . A 58 GLN CA . 25538 1 480 . 1 1 36 36 GLN CB C 13 28.875 0.3 . 1 . . . A 58 GLN CB . 25538 1 481 . 1 1 36 36 GLN CG C 13 33.987 0.3 . 1 . . . A 58 GLN CG . 25538 1 482 . 1 1 36 36 GLN N N 15 119.017 0.3 . 1 . . . A 58 GLN N . 25538 1 483 . 1 1 36 36 GLN NE2 N 15 111.671 0.3 . 1 . . . A 58 GLN NE2 . 25538 1 484 . 1 1 37 37 TYR H H 1 8.5 0.02 . 1 . . . A 59 TYR H . 25538 1 485 . 1 1 37 37 TYR HA H 1 3.804 0.02 . 1 . . . A 59 TYR HA . 25538 1 486 . 1 1 37 37 TYR HB2 H 1 3.311 0.02 . 2 . . . A 59 TYR HB2 . 25538 1 487 . 1 1 37 37 TYR HB3 H 1 2.986 0.02 . 2 . . . A 59 TYR HB3 . 25538 1 488 . 1 1 37 37 TYR HD1 H 1 6.768 0.02 . 1 . . . A 59 TYR HD1 . 25538 1 489 . 1 1 37 37 TYR HD2 H 1 6.768 0.02 . 1 . . . A 59 TYR HD2 . 25538 1 490 . 1 1 37 37 TYR HE1 H 1 6.673 0.02 . 1 . . . A 59 TYR HE1 . 25538 1 491 . 1 1 37 37 TYR HE2 H 1 6.673 0.02 . 1 . . . A 59 TYR HE2 . 25538 1 492 . 1 1 37 37 TYR C C 13 176.215 0.3 . 1 . . . A 59 TYR C . 25538 1 493 . 1 1 37 37 TYR CA C 13 62.565 0.3 . 1 . . . A 59 TYR CA . 25538 1 494 . 1 1 37 37 TYR CB C 13 38.603 0.3 . 1 . . . A 59 TYR CB . 25538 1 495 . 1 1 37 37 TYR CD1 C 13 133.037 0.3 . 1 . . . A 59 TYR CD1 . 25538 1 496 . 1 1 37 37 TYR CD2 C 13 133.037 0.3 . 1 . . . A 59 TYR CD2 . 25538 1 497 . 1 1 37 37 TYR CE1 C 13 117.644 0.3 . 1 . . . A 59 TYR CE1 . 25538 1 498 . 1 1 37 37 TYR CE2 C 13 117.644 0.3 . 1 . . . A 59 TYR CE2 . 25538 1 499 . 1 1 37 37 TYR N N 15 120.995 0.3 . 1 . . . A 59 TYR N . 25538 1 500 . 1 1 38 38 ILE H H 1 7.612 0.02 . 1 . . . A 60 ILE H . 25538 1 501 . 1 1 38 38 ILE HA H 1 3.275 0.02 . 1 . . . A 60 ILE HA . 25538 1 502 . 1 1 38 38 ILE HB H 1 1.836 0.02 . 1 . . . A 60 ILE HB . 25538 1 503 . 1 1 38 38 ILE HG12 H 1 1.915 0.02 . 2 . . . A 60 ILE HG12 . 25538 1 504 . 1 1 38 38 ILE HG13 H 1 0.955 0.02 . 2 . . . A 60 ILE HG13 . 25538 1 505 . 1 1 38 38 ILE HG21 H 1 0.858 0.02 . 1 . . . A 60 ILE HG21 . 25538 1 506 . 1 1 38 38 ILE HG22 H 1 0.858 0.02 . 1 . . . A 60 ILE HG22 . 25538 1 507 . 1 1 38 38 ILE HG23 H 1 0.858 0.02 . 1 . . . A 60 ILE HG23 . 25538 1 508 . 1 1 38 38 ILE HD11 H 1 0.967 0.02 . 1 . . . A 60 ILE HD11 . 25538 1 509 . 1 1 38 38 ILE HD12 H 1 0.967 0.02 . 1 . . . A 60 ILE HD12 . 25538 1 510 . 1 1 38 38 ILE HD13 H 1 0.967 0.02 . 1 . . . A 60 ILE HD13 . 25538 1 511 . 1 1 38 38 ILE C C 13 177.952 0.3 . 1 . . . A 60 ILE C . 25538 1 512 . 1 1 38 38 ILE CA C 13 65.67 0.3 . 1 . . . A 60 ILE CA . 25538 1 513 . 1 1 38 38 ILE CB C 13 38.558 0.3 . 1 . . . A 60 ILE CB . 25538 1 514 . 1 1 38 38 ILE CG1 C 13 30.647 0.3 . 1 . . . A 60 ILE CG1 . 25538 1 515 . 1 1 38 38 ILE CG2 C 13 19.356 0.3 . 1 . . . A 60 ILE CG2 . 25538 1 516 . 1 1 38 38 ILE CD1 C 13 15.651 0.3 . 1 . . . A 60 ILE CD1 . 25538 1 517 . 1 1 38 38 ILE N N 15 116.781 0.3 . 1 . . . A 60 ILE N . 25538 1 518 . 1 1 39 39 MET H H 1 7.717 0.02 . 1 . . . A 61 MET H . 25538 1 519 . 1 1 39 39 MET HA H 1 4.529 0.02 . 1 . . . A 61 MET HA . 25538 1 520 . 1 1 39 39 MET HB2 H 1 2.498 0.02 . 2 . . . A 61 MET HB2 . 25538 1 521 . 1 1 39 39 MET HB3 H 1 2.425 0.02 . 2 . . . A 61 MET HB3 . 25538 1 522 . 1 1 39 39 MET HG2 H 1 2.032 0.02 . 1 . . . A 61 MET HG2 . 25538 1 523 . 1 1 39 39 MET HG3 H 1 2.032 0.02 . 1 . . . A 61 MET HG3 . 25538 1 524 . 1 1 39 39 MET HE1 H 1 1.656 0.02 . 1 . . . A 61 MET HE1 . 25538 1 525 . 1 1 39 39 MET HE2 H 1 1.656 0.02 . 1 . . . A 61 MET HE2 . 25538 1 526 . 1 1 39 39 MET HE3 H 1 1.656 0.02 . 1 . . . A 61 MET HE3 . 25538 1 527 . 1 1 39 39 MET C C 13 180.579 0.3 . 1 . . . A 61 MET C . 25538 1 528 . 1 1 39 39 MET CA C 13 57.662 0.3 . 1 . . . A 61 MET CA . 25538 1 529 . 1 1 39 39 MET CB C 13 31.449 0.3 . 1 . . . A 61 MET CB . 25538 1 530 . 1 1 39 39 MET CG C 13 30.245 0.3 . 1 . . . A 61 MET CG . 25538 1 531 . 1 1 39 39 MET CE C 13 15.832 0.3 . 1 . . . A 61 MET CE . 25538 1 532 . 1 1 39 39 MET N N 15 115.626 0.3 . 1 . . . A 61 MET N . 25538 1 533 . 1 1 40 40 VAL H H 1 9.021 0.02 . 1 . . . A 62 VAL H . 25538 1 534 . 1 1 40 40 VAL HA H 1 3.829 0.02 . 1 . . . A 62 VAL HA . 25538 1 535 . 1 1 40 40 VAL HB H 1 2.076 0.02 . 1 . . . A 62 VAL HB . 25538 1 536 . 1 1 40 40 VAL HG11 H 1 1.027 0.02 . 2 . . . A 62 VAL HG11 . 25538 1 537 . 1 1 40 40 VAL HG12 H 1 1.027 0.02 . 2 . . . A 62 VAL HG12 . 25538 1 538 . 1 1 40 40 VAL HG13 H 1 1.027 0.02 . 2 . . . A 62 VAL HG13 . 25538 1 539 . 1 1 40 40 VAL HG21 H 1 0.912 0.02 . 2 . . . A 62 VAL HG21 . 25538 1 540 . 1 1 40 40 VAL HG22 H 1 0.912 0.02 . 2 . . . A 62 VAL HG22 . 25538 1 541 . 1 1 40 40 VAL HG23 H 1 0.912 0.02 . 2 . . . A 62 VAL HG23 . 25538 1 542 . 1 1 40 40 VAL C C 13 178.786 0.3 . 1 . . . A 62 VAL C . 25538 1 543 . 1 1 40 40 VAL CA C 13 66.001 0.3 . 1 . . . A 62 VAL CA . 25538 1 544 . 1 1 40 40 VAL CB C 13 31.983 0.3 . 1 . . . A 62 VAL CB . 25538 1 545 . 1 1 40 40 VAL CG1 C 13 22.281 0.3 . 1 . . . A 62 VAL CG1 . 25538 1 546 . 1 1 40 40 VAL CG2 C 13 21.093 0.3 . 1 . . . A 62 VAL CG2 . 25538 1 547 . 1 1 40 40 VAL N N 15 120.907 0.3 . 1 . . . A 62 VAL N . 25538 1 548 . 1 1 41 41 LYS H H 1 7.824 0.02 . 1 . . . A 63 LYS H . 25538 1 549 . 1 1 41 41 LYS HA H 1 4.057 0.02 . 1 . . . A 63 LYS HA . 25538 1 550 . 1 1 41 41 LYS HB2 H 1 1.566 0.02 . 2 . . . A 63 LYS HB2 . 25538 1 551 . 1 1 41 41 LYS HB3 H 1 1.291 0.02 . 2 . . . A 63 LYS HB3 . 25538 1 552 . 1 1 41 41 LYS HG2 H 1 0.841 0.02 . 1 . . . A 63 LYS HG2 . 25538 1 553 . 1 1 41 41 LYS HG3 H 1 0.841 0.02 . 1 . . . A 63 LYS HG3 . 25538 1 554 . 1 1 41 41 LYS HD2 H 1 1.229 0.02 . 2 . . . A 63 LYS HD2 . 25538 1 555 . 1 1 41 41 LYS HD3 H 1 1.125 0.02 . 2 . . . A 63 LYS HD3 . 25538 1 556 . 1 1 41 41 LYS HE2 H 1 2.795 0.02 . 2 . . . A 63 LYS HE2 . 25538 1 557 . 1 1 41 41 LYS HE3 H 1 2.742 0.02 . 2 . . . A 63 LYS HE3 . 25538 1 558 . 1 1 41 41 LYS HZ1 H 1 6.676 0.02 . 1 . . . A 63 LYS HZ1 . 25538 1 559 . 1 1 41 41 LYS HZ2 H 1 6.676 0.02 . 1 . . . A 63 LYS HZ2 . 25538 1 560 . 1 1 41 41 LYS HZ3 H 1 6.676 0.02 . 1 . . . A 63 LYS HZ3 . 25538 1 561 . 1 1 41 41 LYS C C 13 174.784 0.3 . 1 . . . A 63 LYS C . 25538 1 562 . 1 1 41 41 LYS CA C 13 56.083 0.3 . 1 . . . A 63 LYS CA . 25538 1 563 . 1 1 41 41 LYS CB C 13 31.332 0.3 . 1 . . . A 63 LYS CB . 25538 1 564 . 1 1 41 41 LYS CG C 13 25.043 0.3 . 1 . . . A 63 LYS CG . 25538 1 565 . 1 1 41 41 LYS CD C 13 28.676 0.3 . 1 . . . A 63 LYS CD . 25538 1 566 . 1 1 41 41 LYS CE C 13 42.302 0.3 . 1 . . . A 63 LYS CE . 25538 1 567 . 1 1 41 41 LYS N N 15 116.704 0.3 . 1 . . . A 63 LYS N . 25538 1 568 . 1 1 42 42 GLN H H 1 7.653 0.02 . 1 . . . A 64 GLN H . 25538 1 569 . 1 1 42 42 GLN HA H 1 3.621 0.02 . 1 . . . A 64 GLN HA . 25538 1 570 . 1 1 42 42 GLN HB2 H 1 2.039 0.02 . 2 . . . A 64 GLN HB2 . 25538 1 571 . 1 1 42 42 GLN HB3 H 1 1.973 0.02 . 2 . . . A 64 GLN HB3 . 25538 1 572 . 1 1 42 42 GLN HG2 H 1 2.151 0.02 . 1 . . . A 64 GLN HG2 . 25538 1 573 . 1 1 42 42 GLN HG3 H 1 2.151 0.02 . 1 . . . A 64 GLN HG3 . 25538 1 574 . 1 1 42 42 GLN HE21 H 1 6.699 0.02 . 1 . . . A 64 GLN HE21 . 25538 1 575 . 1 1 42 42 GLN HE22 H 1 7.46 0.02 . 1 . . . A 64 GLN HE22 . 25538 1 576 . 1 1 42 42 GLN C C 13 175.55 0.3 . 1 . . . A 64 GLN C . 25538 1 577 . 1 1 42 42 GLN CA C 13 56.979 0.3 . 1 . . . A 64 GLN CA . 25538 1 578 . 1 1 42 42 GLN CB C 13 26.248 0.3 . 1 . . . A 64 GLN CB . 25538 1 579 . 1 1 42 42 GLN CG C 13 34.646 0.3 . 1 . . . A 64 GLN CG . 25538 1 580 . 1 1 42 42 GLN N N 15 115.371 0.3 . 1 . . . A 64 GLN N . 25538 1 581 . 1 1 42 42 GLN NE2 N 15 111.349 0.3 . 1 . . . A 64 GLN NE2 . 25538 1 582 . 1 1 43 43 LEU H H 1 8.059 0.02 . 1 . . . A 65 LEU H . 25538 1 583 . 1 1 43 43 LEU HA H 1 4.435 0.02 . 1 . . . A 65 LEU HA . 25538 1 584 . 1 1 43 43 LEU HB2 H 1 1.811 0.02 . 2 . . . A 65 LEU HB2 . 25538 1 585 . 1 1 43 43 LEU HB3 H 1 1.465 0.02 . 2 . . . A 65 LEU HB3 . 25538 1 586 . 1 1 43 43 LEU HG H 1 1.562 0.02 . 1 . . . A 65 LEU HG . 25538 1 587 . 1 1 43 43 LEU HD11 H 1 0.755 0.02 . 2 . . . A 65 LEU HD11 . 25538 1 588 . 1 1 43 43 LEU HD12 H 1 0.755 0.02 . 2 . . . A 65 LEU HD12 . 25538 1 589 . 1 1 43 43 LEU HD13 H 1 0.755 0.02 . 2 . . . A 65 LEU HD13 . 25538 1 590 . 1 1 43 43 LEU HD21 H 1 0.762 0.02 . 2 . . . A 65 LEU HD21 . 25538 1 591 . 1 1 43 43 LEU HD22 H 1 0.762 0.02 . 2 . . . A 65 LEU HD22 . 25538 1 592 . 1 1 43 43 LEU HD23 H 1 0.762 0.02 . 2 . . . A 65 LEU HD23 . 25538 1 593 . 1 1 43 43 LEU C C 13 175.979 0.3 . 1 . . . A 65 LEU C . 25538 1 594 . 1 1 43 43 LEU CA C 13 54.601 0.3 . 1 . . . A 65 LEU CA . 25538 1 595 . 1 1 43 43 LEU CB C 13 41.936 0.3 . 1 . . . A 65 LEU CB . 25538 1 596 . 1 1 43 43 LEU CG C 13 27.552 0.3 . 1 . . . A 65 LEU CG . 25538 1 597 . 1 1 43 43 LEU CD1 C 13 21.959 0.3 . 1 . . . A 65 LEU CD1 . 25538 1 598 . 1 1 43 43 LEU CD2 C 13 26.753 0.3 . 1 . . . A 65 LEU CD2 . 25538 1 599 . 1 1 43 43 LEU N N 15 115.332 0.3 . 1 . . . A 65 LEU N . 25538 1 600 . 1 1 44 44 TYR H H 1 6.845 0.02 . 1 . . . A 66 TYR H . 25538 1 601 . 1 1 44 44 TYR HA H 1 5.26 0.02 . 1 . . . A 66 TYR HA . 25538 1 602 . 1 1 44 44 TYR HB2 H 1 3.183 0.02 . 2 . . . A 66 TYR HB2 . 25538 1 603 . 1 1 44 44 TYR HB3 H 1 2.447 0.02 . 2 . . . A 66 TYR HB3 . 25538 1 604 . 1 1 44 44 TYR HD1 H 1 6.846 0.02 . 1 . . . A 66 TYR HD1 . 25538 1 605 . 1 1 44 44 TYR HD2 H 1 6.846 0.02 . 1 . . . A 66 TYR HD2 . 25538 1 606 . 1 1 44 44 TYR HE1 H 1 6.843 0.02 . 1 . . . A 66 TYR HE1 . 25538 1 607 . 1 1 44 44 TYR HE2 H 1 6.843 0.02 . 1 . . . A 66 TYR HE2 . 25538 1 608 . 1 1 44 44 TYR C C 13 174.107 0.3 . 1 . . . A 66 TYR C . 25538 1 609 . 1 1 44 44 TYR CA C 13 54.674 0.3 . 1 . . . A 66 TYR CA . 25538 1 610 . 1 1 44 44 TYR CB C 13 39.759 0.3 . 1 . . . A 66 TYR CB . 25538 1 611 . 1 1 44 44 TYR CD1 C 13 133.36 0.3 . 1 . . . A 66 TYR CD1 . 25538 1 612 . 1 1 44 44 TYR CD2 C 13 133.36 0.3 . 1 . . . A 66 TYR CD2 . 25538 1 613 . 1 1 44 44 TYR CE1 C 13 118.221 0.3 . 1 . . . A 66 TYR CE1 . 25538 1 614 . 1 1 44 44 TYR CE2 C 13 118.221 0.3 . 1 . . . A 66 TYR CE2 . 25538 1 615 . 1 1 44 44 TYR N N 15 113.24 0.3 . 1 . . . A 66 TYR N . 25538 1 616 . 1 1 45 45 ASP H H 1 8.341 0.02 . 1 . . . A 67 ASP H . 25538 1 617 . 1 1 45 45 ASP HA H 1 4.435 0.02 . 1 . . . A 67 ASP HA . 25538 1 618 . 1 1 45 45 ASP HB2 H 1 3.235 0.02 . 2 . . . A 67 ASP HB2 . 25538 1 619 . 1 1 45 45 ASP HB3 H 1 2.385 0.02 . 2 . . . A 67 ASP HB3 . 25538 1 620 . 1 1 45 45 ASP C C 13 176.779 0.3 . 1 . . . A 67 ASP C . 25538 1 621 . 1 1 45 45 ASP CA C 13 53.786 0.3 . 1 . . . A 67 ASP CA . 25538 1 622 . 1 1 45 45 ASP CB C 13 43.359 0.3 . 1 . . . A 67 ASP CB . 25538 1 623 . 1 1 45 45 ASP N N 15 122.255 0.3 . 1 . . . A 67 ASP N . 25538 1 624 . 1 1 46 46 GLN H H 1 8.552 0.02 . 1 . . . A 68 GLN H . 25538 1 625 . 1 1 46 46 GLN HA H 1 3.881 0.02 . 1 . . . A 68 GLN HA . 25538 1 626 . 1 1 46 46 GLN HB2 H 1 2.07 0.02 . 2 . . . A 68 GLN HB2 . 25538 1 627 . 1 1 46 46 GLN HB3 H 1 1.955 0.02 . 2 . . . A 68 GLN HB3 . 25538 1 628 . 1 1 46 46 GLN HG2 H 1 2.328 0.02 . 1 . . . A 68 GLN HG2 . 25538 1 629 . 1 1 46 46 GLN HG3 H 1 2.328 0.02 . 1 . . . A 68 GLN HG3 . 25538 1 630 . 1 1 46 46 GLN HE21 H 1 6.601 0.02 . 1 . . . A 68 GLN HE21 . 25538 1 631 . 1 1 46 46 GLN HE22 H 1 7.46 0.02 . 1 . . . A 68 GLN HE22 . 25538 1 632 . 1 1 46 46 GLN C C 13 177.122 0.3 . 1 . . . A 68 GLN C . 25538 1 633 . 1 1 46 46 GLN CA C 13 58.889 0.3 . 1 . . . A 68 GLN CA . 25538 1 634 . 1 1 46 46 GLN CB C 13 29.065 0.3 . 1 . . . A 68 GLN CB . 25538 1 635 . 1 1 46 46 GLN CG C 13 34.338 0.3 . 1 . . . A 68 GLN CG . 25538 1 636 . 1 1 46 46 GLN N N 15 123.09 0.3 . 1 . . . A 68 GLN N . 25538 1 637 . 1 1 46 46 GLN NE2 N 15 111.743 0.3 . 1 . . . A 68 GLN NE2 . 25538 1 638 . 1 1 47 47 GLN H H 1 8.347 0.02 . 1 . . . A 69 GLN H . 25538 1 639 . 1 1 47 47 GLN HA H 1 4.339 0.02 . 1 . . . A 69 GLN HA . 25538 1 640 . 1 1 47 47 GLN HB2 H 1 2.117 0.02 . 2 . . . A 69 GLN HB2 . 25538 1 641 . 1 1 47 47 GLN HB3 H 1 2.027 0.02 . 2 . . . A 69 GLN HB3 . 25538 1 642 . 1 1 47 47 GLN HG2 H 1 2.312 0.02 . 1 . . . A 69 GLN HG2 . 25538 1 643 . 1 1 47 47 GLN HG3 H 1 2.312 0.02 . 1 . . . A 69 GLN HG3 . 25538 1 644 . 1 1 47 47 GLN HE21 H 1 6.778 0.02 . 1 . . . A 69 GLN HE21 . 25538 1 645 . 1 1 47 47 GLN HE22 H 1 7.609 0.02 . 1 . . . A 69 GLN HE22 . 25538 1 646 . 1 1 47 47 GLN C C 13 176.272 0.3 . 1 . . . A 69 GLN C . 25538 1 647 . 1 1 47 47 GLN CA C 13 56.935 0.3 . 1 . . . A 69 GLN CA . 25538 1 648 . 1 1 47 47 GLN CB C 13 29.916 0.3 . 1 . . . A 69 GLN CB . 25538 1 649 . 1 1 47 47 GLN CG C 13 34.626 0.3 . 1 . . . A 69 GLN CG . 25538 1 650 . 1 1 47 47 GLN N N 15 115.295 0.3 . 1 . . . A 69 GLN N . 25538 1 651 . 1 1 47 47 GLN NE2 N 15 112.024 0.3 . 1 . . . A 69 GLN NE2 . 25538 1 652 . 1 1 48 48 GLU H H 1 8.237 0.02 . 1 . . . A 70 GLU H . 25538 1 653 . 1 1 48 48 GLU HA H 1 4.491 0.02 . 1 . . . A 70 GLU HA . 25538 1 654 . 1 1 48 48 GLU HB2 H 1 1.717 0.02 . 1 . . . A 70 GLU HB2 . 25538 1 655 . 1 1 48 48 GLU HB3 H 1 1.717 0.02 . 1 . . . A 70 GLU HB3 . 25538 1 656 . 1 1 48 48 GLU HG2 H 1 2.125 0.02 . 2 . . . A 70 GLU HG2 . 25538 1 657 . 1 1 48 48 GLU HG3 H 1 1.988 0.02 . 2 . . . A 70 GLU HG3 . 25538 1 658 . 1 1 48 48 GLU C C 13 175.832 0.3 . 1 . . . A 70 GLU C . 25538 1 659 . 1 1 48 48 GLU CA C 13 55.086 0.3 . 1 . . . A 70 GLU CA . 25538 1 660 . 1 1 48 48 GLU CB C 13 29.538 0.3 . 1 . . . A 70 GLU CB . 25538 1 661 . 1 1 48 48 GLU CG C 13 36.423 0.3 . 1 . . . A 70 GLU CG . 25538 1 662 . 1 1 48 48 GLU N N 15 122.341 0.3 . 1 . . . A 70 GLU N . 25538 1 663 . 1 1 49 49 GLN H H 1 8.206 0.02 . 1 . . . A 71 GLN H . 25538 1 664 . 1 1 49 49 GLN HA H 1 4.501 0.02 . 1 . . . A 71 GLN HA . 25538 1 665 . 1 1 49 49 GLN HB2 H 1 2.133 0.02 . 2 . . . A 71 GLN HB2 . 25538 1 666 . 1 1 49 49 GLN HB3 H 1 1.952 0.02 . 2 . . . A 71 GLN HB3 . 25538 1 667 . 1 1 49 49 GLN HG2 H 1 2.559 0.02 . 2 . . . A 71 GLN HG2 . 25538 1 668 . 1 1 49 49 GLN HG3 H 1 2.446 0.02 . 2 . . . A 71 GLN HG3 . 25538 1 669 . 1 1 49 49 GLN HE21 H 1 6.685 0.02 . 1 . . . A 71 GLN HE21 . 25538 1 670 . 1 1 49 49 GLN HE22 H 1 7.296 0.02 . 1 . . . A 71 GLN HE22 . 25538 1 671 . 1 1 49 49 GLN C C 13 173.848 0.3 . 1 . . . A 71 GLN C . 25538 1 672 . 1 1 49 49 GLN CA C 13 59.8 0.3 . 1 . . . A 71 GLN CA . 25538 1 673 . 1 1 49 49 GLN CB C 13 28.182 0.3 . 1 . . . A 71 GLN CB . 25538 1 674 . 1 1 49 49 GLN CG C 13 34.413 0.3 . 1 . . . A 71 GLN CG . 25538 1 675 . 1 1 49 49 GLN N N 15 119.185 0.3 . 1 . . . A 71 GLN N . 25538 1 676 . 1 1 49 49 GLN NE2 N 15 109.38 0.3 . 1 . . . A 71 GLN NE2 . 25538 1 677 . 1 1 50 50 HIS H H 1 7.383 0.02 . 1 . . . A 72 HIS H . 25538 1 678 . 1 1 50 50 HIS HA H 1 4.18 0.02 . 1 . . . A 72 HIS HA . 25538 1 679 . 1 1 50 50 HIS HB2 H 1 2.958 0.02 . 2 . . . A 72 HIS HB2 . 25538 1 680 . 1 1 50 50 HIS HB3 H 1 2.639 0.02 . 2 . . . A 72 HIS HB3 . 25538 1 681 . 1 1 50 50 HIS HD2 H 1 7.109 0.02 . 1 . . . A 72 HIS HD2 . 25538 1 682 . 1 1 50 50 HIS HE1 H 1 7.743 0.02 . 1 . . . A 72 HIS HE1 . 25538 1 683 . 1 1 50 50 HIS C C 13 175.79 0.3 . 1 . . . A 72 HIS C . 25538 1 684 . 1 1 50 50 HIS CA C 13 56.281 0.3 . 1 . . . A 72 HIS CA . 25538 1 685 . 1 1 50 50 HIS CB C 13 31.075 0.3 . 1 . . . A 72 HIS CB . 25538 1 686 . 1 1 50 50 HIS CD2 C 13 118.058 0.3 . 1 . . . A 72 HIS CD2 . 25538 1 687 . 1 1 50 50 HIS CE1 C 13 139.27 0.3 . 1 . . . A 72 HIS CE1 . 25538 1 688 . 1 1 50 50 HIS N N 15 109.549 0.3 . 1 . . . A 72 HIS N . 25538 1 689 . 1 1 51 51 MET H H 1 7.655 0.02 . 1 . . . A 73 MET H . 25538 1 690 . 1 1 51 51 MET HA H 1 4.57 0.02 . 1 . . . A 73 MET HA . 25538 1 691 . 1 1 51 51 MET HB2 H 1 1.838 0.02 . 1 . . . A 73 MET HB2 . 25538 1 692 . 1 1 51 51 MET HB3 H 1 1.838 0.02 . 1 . . . A 73 MET HB3 . 25538 1 693 . 1 1 51 51 MET HG2 H 1 1.535 0.02 . 1 . . . A 73 MET HG2 . 25538 1 694 . 1 1 51 51 MET HG3 H 1 1.535 0.02 . 1 . . . A 73 MET HG3 . 25538 1 695 . 1 1 51 51 MET HE1 H 1 1.688 0.02 . 1 . . . A 73 MET HE1 . 25538 1 696 . 1 1 51 51 MET HE2 H 1 1.688 0.02 . 1 . . . A 73 MET HE2 . 25538 1 697 . 1 1 51 51 MET HE3 H 1 1.688 0.02 . 1 . . . A 73 MET HE3 . 25538 1 698 . 1 1 51 51 MET C C 13 174.242 0.3 . 1 . . . A 73 MET C . 25538 1 699 . 1 1 51 51 MET CA C 13 53.027 0.3 . 1 . . . A 73 MET CA . 25538 1 700 . 1 1 51 51 MET CB C 13 31.709 0.3 . 1 . . . A 73 MET CB . 25538 1 701 . 1 1 51 51 MET CG C 13 31.768 0.3 . 1 . . . A 73 MET CG . 25538 1 702 . 1 1 51 51 MET CE C 13 14.969 0.3 . 1 . . . A 73 MET CE . 25538 1 703 . 1 1 51 51 MET N N 15 119.174 0.3 . 1 . . . A 73 MET N . 25538 1 704 . 1 1 52 52 VAL H H 1 8.443 0.02 . 1 . . . A 74 VAL H . 25538 1 705 . 1 1 52 52 VAL HA H 1 3.923 0.02 . 1 . . . A 74 VAL HA . 25538 1 706 . 1 1 52 52 VAL HB H 1 0.849 0.02 . 1 . . . A 74 VAL HB . 25538 1 707 . 1 1 52 52 VAL HG11 H 1 0.533 0.02 . 2 . . . A 74 VAL HG11 . 25538 1 708 . 1 1 52 52 VAL HG12 H 1 0.533 0.02 . 2 . . . A 74 VAL HG12 . 25538 1 709 . 1 1 52 52 VAL HG13 H 1 0.533 0.02 . 2 . . . A 74 VAL HG13 . 25538 1 710 . 1 1 52 52 VAL HG21 H 1 0.434 0.02 . 2 . . . A 74 VAL HG21 . 25538 1 711 . 1 1 52 52 VAL HG22 H 1 0.434 0.02 . 2 . . . A 74 VAL HG22 . 25538 1 712 . 1 1 52 52 VAL HG23 H 1 0.434 0.02 . 2 . . . A 74 VAL HG23 . 25538 1 713 . 1 1 52 52 VAL C C 13 174.851 0.3 . 1 . . . A 74 VAL C . 25538 1 714 . 1 1 52 52 VAL CA C 13 61.394 0.3 . 1 . . . A 74 VAL CA . 25538 1 715 . 1 1 52 52 VAL CB C 13 32.787 0.3 . 1 . . . A 74 VAL CB . 25538 1 716 . 1 1 52 52 VAL CG1 C 13 21.866 0.3 . 1 . . . A 74 VAL CG1 . 25538 1 717 . 1 1 52 52 VAL CG2 C 13 21.849 0.3 . 1 . . . A 74 VAL CG2 . 25538 1 718 . 1 1 52 52 VAL N N 15 122.522 0.3 . 1 . . . A 74 VAL N . 25538 1 719 . 1 1 53 53 TYR H H 1 8.256 0.02 . 1 . . . A 75 TYR H . 25538 1 720 . 1 1 53 53 TYR HA H 1 4.752 0.02 . 1 . . . A 75 TYR HA . 25538 1 721 . 1 1 53 53 TYR HB2 H 1 3.063 0.02 . 2 . . . A 75 TYR HB2 . 25538 1 722 . 1 1 53 53 TYR HB3 H 1 2.688 0.02 . 2 . . . A 75 TYR HB3 . 25538 1 723 . 1 1 53 53 TYR HD1 H 1 6.993 0.02 . 1 . . . A 75 TYR HD1 . 25538 1 724 . 1 1 53 53 TYR HD2 H 1 6.993 0.02 . 1 . . . A 75 TYR HD2 . 25538 1 725 . 1 1 53 53 TYR HE1 H 1 6.723 0.02 . 1 . . . A 75 TYR HE1 . 25538 1 726 . 1 1 53 53 TYR HE2 H 1 6.723 0.02 . 1 . . . A 75 TYR HE2 . 25538 1 727 . 1 1 53 53 TYR C C 13 174.923 0.3 . 1 . . . A 75 TYR C . 25538 1 728 . 1 1 53 53 TYR CA C 13 57.812 0.3 . 1 . . . A 75 TYR CA . 25538 1 729 . 1 1 53 53 TYR CB C 13 38.633 0.3 . 1 . . . A 75 TYR CB . 25538 1 730 . 1 1 53 53 TYR CD1 C 13 132.919 0.3 . 1 . . . A 75 TYR CD1 . 25538 1 731 . 1 1 53 53 TYR CD2 C 13 132.919 0.3 . 1 . . . A 75 TYR CD2 . 25538 1 732 . 1 1 53 53 TYR CE1 C 13 118.035 0.3 . 1 . . . A 75 TYR CE1 . 25538 1 733 . 1 1 53 53 TYR CE2 C 13 118.035 0.3 . 1 . . . A 75 TYR CE2 . 25538 1 734 . 1 1 53 53 TYR N N 15 125.773 0.3 . 1 . . . A 75 TYR N . 25538 1 735 . 1 1 54 54 CYS H H 1 8.266 0.02 . 1 . . . A 76 CYS H . 25538 1 736 . 1 1 54 54 CYS HA H 1 4.747 0.02 . 1 . . . A 76 CYS HA . 25538 1 737 . 1 1 54 54 CYS HB2 H 1 3.248 0.02 . 2 . . . A 76 CYS HB2 . 25538 1 738 . 1 1 54 54 CYS HB3 H 1 2.227 0.02 . 2 . . . A 76 CYS HB3 . 25538 1 739 . 1 1 54 54 CYS C C 13 174.231 0.3 . 1 . . . A 76 CYS C . 25538 1 740 . 1 1 54 54 CYS CA C 13 56.103 0.3 . 1 . . . A 76 CYS CA . 25538 1 741 . 1 1 54 54 CYS CB C 13 29.589 0.3 . 1 . . . A 76 CYS CB . 25538 1 742 . 1 1 54 54 CYS N N 15 116.702 0.3 . 1 . . . A 76 CYS N . 25538 1 743 . 1 1 55 55 GLY H H 1 8.483 0.02 . 1 . . . A 77 GLY H . 25538 1 744 . 1 1 55 55 GLY HA2 H 1 3.943 0.02 . 2 . . . A 77 GLY HA2 . 25538 1 745 . 1 1 55 55 GLY HA3 H 1 3.862 0.02 . 2 . . . A 77 GLY HA3 . 25538 1 746 . 1 1 55 55 GLY C C 13 174.662 0.3 . 1 . . . A 77 GLY C . 25538 1 747 . 1 1 55 55 GLY CA C 13 47.149 0.3 . 1 . . . A 77 GLY CA . 25538 1 748 . 1 1 55 55 GLY N N 15 111.675 0.3 . 1 . . . A 77 GLY N . 25538 1 749 . 1 1 56 56 GLY H H 1 8.892 0.02 . 1 . . . A 78 GLY H . 25538 1 750 . 1 1 56 56 GLY HA2 H 1 4.003 0.02 . 2 . . . A 78 GLY HA2 . 25538 1 751 . 1 1 56 56 GLY HA3 H 1 3.838 0.02 . 2 . . . A 78 GLY HA3 . 25538 1 752 . 1 1 56 56 GLY C C 13 172.811 0.3 . 1 . . . A 78 GLY C . 25538 1 753 . 1 1 56 56 GLY CA C 13 45.752 0.3 . 1 . . . A 78 GLY CA . 25538 1 754 . 1 1 56 56 GLY N N 15 113.022 0.3 . 1 . . . A 78 GLY N . 25538 1 755 . 1 1 57 57 ASP H H 1 7.795 0.02 . 1 . . . A 79 ASP H . 25538 1 756 . 1 1 57 57 ASP HA H 1 4.892 0.02 . 1 . . . A 79 ASP HA . 25538 1 757 . 1 1 57 57 ASP HB2 H 1 2.57 0.02 . 2 . . . A 79 ASP HB2 . 25538 1 758 . 1 1 57 57 ASP HB3 H 1 2.435 0.02 . 2 . . . A 79 ASP HB3 . 25538 1 759 . 1 1 57 57 ASP C C 13 176.302 0.3 . 1 . . . A 79 ASP C . 25538 1 760 . 1 1 57 57 ASP CA C 13 53.047 0.3 . 1 . . . A 79 ASP CA . 25538 1 761 . 1 1 57 57 ASP CB C 13 47.271 0.3 . 1 . . . A 79 ASP CB . 25538 1 762 . 1 1 57 57 ASP N N 15 119.457 0.3 . 1 . . . A 79 ASP N . 25538 1 763 . 1 1 58 58 LEU H H 1 8.549 0.02 . 1 . . . A 80 LEU H . 25538 1 764 . 1 1 58 58 LEU HA H 1 4.064 0.02 . 1 . . . A 80 LEU HA . 25538 1 765 . 1 1 58 58 LEU HB2 H 1 1.6 0.02 . 2 . . . A 80 LEU HB2 . 25538 1 766 . 1 1 58 58 LEU HB3 H 1 1.455 0.02 . 2 . . . A 80 LEU HB3 . 25538 1 767 . 1 1 58 58 LEU HG H 1 1.574 0.02 . 1 . . . A 80 LEU HG . 25538 1 768 . 1 1 58 58 LEU HD11 H 1 0.852 0.02 . 1 . . . A 80 LEU HD11 . 25538 1 769 . 1 1 58 58 LEU HD12 H 1 0.852 0.02 . 1 . . . A 80 LEU HD12 . 25538 1 770 . 1 1 58 58 LEU HD13 H 1 0.852 0.02 . 1 . . . A 80 LEU HD13 . 25538 1 771 . 1 1 58 58 LEU HD21 H 1 0.852 0.02 . 1 . . . A 80 LEU HD21 . 25538 1 772 . 1 1 58 58 LEU HD22 H 1 0.852 0.02 . 1 . . . A 80 LEU HD22 . 25538 1 773 . 1 1 58 58 LEU HD23 H 1 0.852 0.02 . 1 . . . A 80 LEU HD23 . 25538 1 774 . 1 1 58 58 LEU C C 13 179.059 0.3 . 1 . . . A 80 LEU C . 25538 1 775 . 1 1 58 58 LEU CA C 13 58.523 0.3 . 1 . . . A 80 LEU CA . 25538 1 776 . 1 1 58 58 LEU CB C 13 42.647 0.3 . 1 . . . A 80 LEU CB . 25538 1 777 . 1 1 58 58 LEU CG C 13 27.468 0.3 . 1 . . . A 80 LEU CG . 25538 1 778 . 1 1 58 58 LEU CD1 C 13 24.578 0.3 . 1 . . . A 80 LEU CD1 . 25538 1 779 . 1 1 58 58 LEU N N 15 128.421 0.3 . 1 . . . A 80 LEU N . 25538 1 780 . 1 1 59 59 LEU H H 1 9.974 0.02 . 1 . . . A 81 LEU H . 25538 1 781 . 1 1 59 59 LEU HA H 1 3.867 0.02 . 1 . . . A 81 LEU HA . 25538 1 782 . 1 1 59 59 LEU HB2 H 1 1.754 0.02 . 2 . . . A 81 LEU HB2 . 25538 1 783 . 1 1 59 59 LEU HB3 H 1 1.48 0.02 . 2 . . . A 81 LEU HB3 . 25538 1 784 . 1 1 59 59 LEU HG H 1 1.604 0.02 . 1 . . . A 81 LEU HG . 25538 1 785 . 1 1 59 59 LEU HD11 H 1 0.857 0.02 . 2 . . . A 81 LEU HD11 . 25538 1 786 . 1 1 59 59 LEU HD12 H 1 0.857 0.02 . 2 . . . A 81 LEU HD12 . 25538 1 787 . 1 1 59 59 LEU HD13 H 1 0.857 0.02 . 2 . . . A 81 LEU HD13 . 25538 1 788 . 1 1 59 59 LEU HD21 H 1 0.682 0.02 . 2 . . . A 81 LEU HD21 . 25538 1 789 . 1 1 59 59 LEU HD22 H 1 0.682 0.02 . 2 . . . A 81 LEU HD22 . 25538 1 790 . 1 1 59 59 LEU HD23 H 1 0.682 0.02 . 2 . . . A 81 LEU HD23 . 25538 1 791 . 1 1 59 59 LEU C C 13 178.542 0.3 . 1 . . . A 81 LEU C . 25538 1 792 . 1 1 59 59 LEU CA C 13 58.526 0.3 . 1 . . . A 81 LEU CA . 25538 1 793 . 1 1 59 59 LEU CB C 13 42.649 0.3 . 1 . . . A 81 LEU CB . 25538 1 794 . 1 1 59 59 LEU CG C 13 27.326 0.3 . 1 . . . A 81 LEU CG . 25538 1 795 . 1 1 59 59 LEU CD1 C 13 26.409 0.3 . 1 . . . A 81 LEU CD1 . 25538 1 796 . 1 1 59 59 LEU CD2 C 13 23.061 0.3 . 1 . . . A 81 LEU CD2 . 25538 1 797 . 1 1 59 59 LEU N N 15 118.678 0.3 . 1 . . . A 81 LEU N . 25538 1 798 . 1 1 60 60 GLY H H 1 7.543 0.02 . 1 . . . A 82 GLY H . 25538 1 799 . 1 1 60 60 GLY HA2 H 1 3.984 0.02 . 1 . . . A 82 GLY HA2 . 25538 1 800 . 1 1 60 60 GLY HA3 H 1 3.984 0.02 . 1 . . . A 82 GLY HA3 . 25538 1 801 . 1 1 60 60 GLY C C 13 176.907 0.3 . 1 . . . A 82 GLY C . 25538 1 802 . 1 1 60 60 GLY CA C 13 47.993 0.3 . 1 . . . A 82 GLY CA . 25538 1 803 . 1 1 60 60 GLY N N 15 105.642 0.3 . 1 . . . A 82 GLY N . 25538 1 804 . 1 1 61 61 GLU H H 1 7.537 0.02 . 1 . . . A 83 GLU H . 25538 1 805 . 1 1 61 61 GLU HA H 1 3.982 0.02 . 1 . . . A 83 GLU HA . 25538 1 806 . 1 1 61 61 GLU HB2 H 1 2.066 0.02 . 1 . . . A 83 GLU HB2 . 25538 1 807 . 1 1 61 61 GLU HB3 H 1 2.066 0.02 . 1 . . . A 83 GLU HB3 . 25538 1 808 . 1 1 61 61 GLU HG2 H 1 2.221 0.02 . 2 . . . A 83 GLU HG2 . 25538 1 809 . 1 1 61 61 GLU HG3 H 1 2.08 0.02 . 2 . . . A 83 GLU HG3 . 25538 1 810 . 1 1 61 61 GLU C C 13 179.215 0.3 . 1 . . . A 83 GLU C . 25538 1 811 . 1 1 61 61 GLU CA C 13 59.161 0.3 . 1 . . . A 83 GLU CA . 25538 1 812 . 1 1 61 61 GLU CB C 13 29.471 0.3 . 1 . . . A 83 GLU CB . 25538 1 813 . 1 1 61 61 GLU CG C 13 36.436 0.3 . 1 . . . A 83 GLU CG . 25538 1 814 . 1 1 61 61 GLU N N 15 121.762 0.3 . 1 . . . A 83 GLU N . 25538 1 815 . 1 1 62 62 LEU H H 1 7.717 0.02 . 1 . . . A 84 LEU H . 25538 1 816 . 1 1 62 62 LEU HA H 1 4.024 0.02 . 1 . . . A 84 LEU HA . 25538 1 817 . 1 1 62 62 LEU HB2 H 1 1.605 0.02 . 2 . . . A 84 LEU HB2 . 25538 1 818 . 1 1 62 62 LEU HB3 H 1 1.458 0.02 . 2 . . . A 84 LEU HB3 . 25538 1 819 . 1 1 62 62 LEU HG H 1 1.516 0.02 . 1 . . . A 84 LEU HG . 25538 1 820 . 1 1 62 62 LEU HD11 H 1 0.641 0.02 . 2 . . . A 84 LEU HD11 . 25538 1 821 . 1 1 62 62 LEU HD12 H 1 0.641 0.02 . 2 . . . A 84 LEU HD12 . 25538 1 822 . 1 1 62 62 LEU HD13 H 1 0.641 0.02 . 2 . . . A 84 LEU HD13 . 25538 1 823 . 1 1 62 62 LEU HD21 H 1 0.627 0.02 . 2 . . . A 84 LEU HD21 . 25538 1 824 . 1 1 62 62 LEU HD22 H 1 0.627 0.02 . 2 . . . A 84 LEU HD22 . 25538 1 825 . 1 1 62 62 LEU HD23 H 1 0.627 0.02 . 2 . . . A 84 LEU HD23 . 25538 1 826 . 1 1 62 62 LEU C C 13 178.842 0.3 . 1 . . . A 84 LEU C . 25538 1 827 . 1 1 62 62 LEU CA C 13 57.475 0.3 . 1 . . . A 84 LEU CA . 25538 1 828 . 1 1 62 62 LEU CB C 13 42.392 0.3 . 1 . . . A 84 LEU CB . 25538 1 829 . 1 1 62 62 LEU CG C 13 27.222 0.3 . 1 . . . A 84 LEU CG . 25538 1 830 . 1 1 62 62 LEU CD1 C 13 24.588 0.3 . 1 . . . A 84 LEU CD1 . 25538 1 831 . 1 1 62 62 LEU CD2 C 13 24.993 0.3 . 1 . . . A 84 LEU CD2 . 25538 1 832 . 1 1 62 62 LEU N N 15 118.478 0.3 . 1 . . . A 84 LEU N . 25538 1 833 . 1 1 63 63 LEU H H 1 8.091 0.02 . 1 . . . A 85 LEU H . 25538 1 834 . 1 1 63 63 LEU HA H 1 3.777 0.02 . 1 . . . A 85 LEU HA . 25538 1 835 . 1 1 63 63 LEU HB2 H 1 1.722 0.02 . 2 . . . A 85 LEU HB2 . 25538 1 836 . 1 1 63 63 LEU HB3 H 1 1.218 0.02 . 2 . . . A 85 LEU HB3 . 25538 1 837 . 1 1 63 63 LEU HG H 1 1.541 0.02 . 1 . . . A 85 LEU HG . 25538 1 838 . 1 1 63 63 LEU HD11 H 1 0.442 0.02 . 2 . . . A 85 LEU HD11 . 25538 1 839 . 1 1 63 63 LEU HD12 H 1 0.442 0.02 . 2 . . . A 85 LEU HD12 . 25538 1 840 . 1 1 63 63 LEU HD13 H 1 0.442 0.02 . 2 . . . A 85 LEU HD13 . 25538 1 841 . 1 1 63 63 LEU HD21 H 1 0.37 0.02 . 2 . . . A 85 LEU HD21 . 25538 1 842 . 1 1 63 63 LEU HD22 H 1 0.37 0.02 . 2 . . . A 85 LEU HD22 . 25538 1 843 . 1 1 63 63 LEU HD23 H 1 0.37 0.02 . 2 . . . A 85 LEU HD23 . 25538 1 844 . 1 1 63 63 LEU C C 13 177.773 0.3 . 1 . . . A 85 LEU C . 25538 1 845 . 1 1 63 63 LEU CA C 13 56.375 0.3 . 1 . . . A 85 LEU CA . 25538 1 846 . 1 1 63 63 LEU CB C 13 43.893 0.3 . 1 . . . A 85 LEU CB . 25538 1 847 . 1 1 63 63 LEU CG C 13 27.261 0.3 . 1 . . . A 85 LEU CG . 25538 1 848 . 1 1 63 63 LEU CD1 C 13 26.995 0.3 . 1 . . . A 85 LEU CD1 . 25538 1 849 . 1 1 63 63 LEU CD2 C 13 25.005 0.3 . 1 . . . A 85 LEU CD2 . 25538 1 850 . 1 1 63 63 LEU N N 15 115.268 0.3 . 1 . . . A 85 LEU N . 25538 1 851 . 1 1 64 64 GLY H H 1 7.993 0.02 . 1 . . . A 86 GLY H . 25538 1 852 . 1 1 64 64 GLY HA2 H 1 3.904 0.02 . 2 . . . A 86 GLY HA2 . 25538 1 853 . 1 1 64 64 GLY HA3 H 1 3.756 0.02 . 2 . . . A 86 GLY HA3 . 25538 1 854 . 1 1 64 64 GLY C C 13 174.143 0.3 . 1 . . . A 86 GLY C . 25538 1 855 . 1 1 64 64 GLY CA C 13 46.315 0.3 . 1 . . . A 86 GLY CA . 25538 1 856 . 1 1 64 64 GLY N N 15 107.339 0.3 . 1 . . . A 86 GLY N . 25538 1 857 . 1 1 65 65 ARG H H 1 7.407 0.02 . 1 . . . A 87 ARG H . 25538 1 858 . 1 1 65 65 ARG HA H 1 4.654 0.02 . 1 . . . A 87 ARG HA . 25538 1 859 . 1 1 65 65 ARG HB2 H 1 2.053 0.02 . 2 . . . A 87 ARG HB2 . 25538 1 860 . 1 1 65 65 ARG HB3 H 1 1.461 0.02 . 2 . . . A 87 ARG HB3 . 25538 1 861 . 1 1 65 65 ARG HG2 H 1 1.477 0.02 . 2 . . . A 87 ARG HG2 . 25538 1 862 . 1 1 65 65 ARG HG3 H 1 1.339 0.02 . 2 . . . A 87 ARG HG3 . 25538 1 863 . 1 1 65 65 ARG HD2 H 1 3.176 0.02 . 1 . . . A 87 ARG HD2 . 25538 1 864 . 1 1 65 65 ARG HD3 H 1 3.176 0.02 . 1 . . . A 87 ARG HD3 . 25538 1 865 . 1 1 65 65 ARG HE H 1 6.775 0.02 . 1 . . . A 87 ARG HE . 25538 1 866 . 1 1 65 65 ARG C C 13 174.72 0.3 . 1 . . . A 87 ARG C . 25538 1 867 . 1 1 65 65 ARG CA C 13 54.16 0.3 . 1 . . . A 87 ARG CA . 25538 1 868 . 1 1 65 65 ARG CB C 13 34.456 0.3 . 1 . . . A 87 ARG CB . 25538 1 869 . 1 1 65 65 ARG CG C 13 26.52 0.3 . 1 . . . A 87 ARG CG . 25538 1 870 . 1 1 65 65 ARG CD C 13 43.728 0.3 . 1 . . . A 87 ARG CD . 25538 1 871 . 1 1 65 65 ARG N N 15 113.292 0.3 . 1 . . . A 87 ARG N . 25538 1 872 . 1 1 66 66 GLN H H 1 8.66 0.02 . 1 . . . A 88 GLN H . 25538 1 873 . 1 1 66 66 GLN HA H 1 4.046 0.02 . 1 . . . A 88 GLN HA . 25538 1 874 . 1 1 66 66 GLN HB2 H 1 2.193 0.02 . 2 . . . A 88 GLN HB2 . 25538 1 875 . 1 1 66 66 GLN HB3 H 1 2.05 0.02 . 2 . . . A 88 GLN HB3 . 25538 1 876 . 1 1 66 66 GLN HG2 H 1 2.371 0.02 . 1 . . . A 88 GLN HG2 . 25538 1 877 . 1 1 66 66 GLN HG3 H 1 2.371 0.02 . 1 . . . A 88 GLN HG3 . 25538 1 878 . 1 1 66 66 GLN HE21 H 1 7.131 0.02 . 1 . . . A 88 GLN HE21 . 25538 1 879 . 1 1 66 66 GLN HE22 H 1 7.463 0.02 . 1 . . . A 88 GLN HE22 . 25538 1 880 . 1 1 66 66 GLN C C 13 175.946 0.3 . 1 . . . A 88 GLN C . 25538 1 881 . 1 1 66 66 GLN CA C 13 57.175 0.3 . 1 . . . A 88 GLN CA . 25538 1 882 . 1 1 66 66 GLN CB C 13 29.79 0.3 . 1 . . . A 88 GLN CB . 25538 1 883 . 1 1 66 66 GLN CG C 13 34.494 0.3 . 1 . . . A 88 GLN CG . 25538 1 884 . 1 1 66 66 GLN N N 15 116.042 0.3 . 1 . . . A 88 GLN N . 25538 1 885 . 1 1 66 66 GLN NE2 N 15 113.251 0.3 . 1 . . . A 88 GLN NE2 . 25538 1 886 . 1 1 67 67 SER H H 1 7.62 0.02 . 1 . . . A 89 SER H . 25538 1 887 . 1 1 67 67 SER HA H 1 5.431 0.02 . 1 . . . A 89 SER HA . 25538 1 888 . 1 1 67 67 SER HB2 H 1 3.82 0.02 . 2 . . . A 89 SER HB2 . 25538 1 889 . 1 1 67 67 SER HB3 H 1 3.393 0.02 . 2 . . . A 89 SER HB3 . 25538 1 890 . 1 1 67 67 SER C C 13 173.062 0.3 . 1 . . . A 89 SER C . 25538 1 891 . 1 1 67 67 SER CA C 13 57.019 0.3 . 1 . . . A 89 SER CA . 25538 1 892 . 1 1 67 67 SER CB C 13 66.577 0.3 . 1 . . . A 89 SER CB . 25538 1 893 . 1 1 67 67 SER N N 15 110.533 0.3 . 1 . . . A 89 SER N . 25538 1 894 . 1 1 68 68 PHE H H 1 8.557 0.02 . 1 . . . A 90 PHE H . 25538 1 895 . 1 1 68 68 PHE HA H 1 4.695 0.02 . 1 . . . A 90 PHE HA . 25538 1 896 . 1 1 68 68 PHE HB2 H 1 3.218 0.02 . 2 . . . A 90 PHE HB2 . 25538 1 897 . 1 1 68 68 PHE HB3 H 1 2.878 0.02 . 2 . . . A 90 PHE HB3 . 25538 1 898 . 1 1 68 68 PHE HD1 H 1 6.792 0.02 . 1 . . . A 90 PHE HD1 . 25538 1 899 . 1 1 68 68 PHE HD2 H 1 6.792 0.02 . 1 . . . A 90 PHE HD2 . 25538 1 900 . 1 1 68 68 PHE HE1 H 1 6.865 0.02 . 1 . . . A 90 PHE HE1 . 25538 1 901 . 1 1 68 68 PHE HE2 H 1 6.865 0.02 . 1 . . . A 90 PHE HE2 . 25538 1 902 . 1 1 68 68 PHE HZ H 1 7.078 0.02 . 1 . . . A 90 PHE HZ . 25538 1 903 . 1 1 68 68 PHE C C 13 175.233 0.3 . 1 . . . A 90 PHE C . 25538 1 904 . 1 1 68 68 PHE CA C 13 57.095 0.3 . 1 . . . A 90 PHE CA . 25538 1 905 . 1 1 68 68 PHE CB C 13 40.346 0.3 . 1 . . . A 90 PHE CB . 25538 1 906 . 1 1 68 68 PHE CD1 C 13 132.451 0.3 . 1 . . . A 90 PHE CD1 . 25538 1 907 . 1 1 68 68 PHE CD2 C 13 132.451 0.3 . 1 . . . A 90 PHE CD2 . 25538 1 908 . 1 1 68 68 PHE CE1 C 13 130.23 0.3 . 1 . . . A 90 PHE CE1 . 25538 1 909 . 1 1 68 68 PHE CE2 C 13 130.23 0.3 . 1 . . . A 90 PHE CE2 . 25538 1 910 . 1 1 68 68 PHE CZ C 13 128.543 0.3 . 1 . . . A 90 PHE CZ . 25538 1 911 . 1 1 68 68 PHE N N 15 115.219 0.3 . 1 . . . A 90 PHE N . 25538 1 912 . 1 1 69 69 SER H H 1 9.006 0.02 . 1 . . . A 91 SER H . 25538 1 913 . 1 1 69 69 SER HA H 1 5.391 0.02 . 1 . . . A 91 SER HA . 25538 1 914 . 1 1 69 69 SER HB2 H 1 4.022 0.02 . 2 . . . A 91 SER HB2 . 25538 1 915 . 1 1 69 69 SER HB3 H 1 3.536 0.02 . 2 . . . A 91 SER HB3 . 25538 1 916 . 1 1 69 69 SER CA C 13 54.564 0.3 . 1 . . . A 91 SER CA . 25538 1 917 . 1 1 69 69 SER CB C 13 65.366 0.3 . 1 . . . A 91 SER CB . 25538 1 918 . 1 1 69 69 SER N N 15 113.681 0.3 . 1 . . . A 91 SER N . 25538 1 919 . 1 1 70 70 VAL H H 1 8.983 0.02 . 1 . . . A 92 VAL H . 25538 1 920 . 1 1 70 70 VAL HA H 1 3.943 0.02 . 1 . . . A 92 VAL HA . 25538 1 921 . 1 1 70 70 VAL HB H 1 2.072 0.02 . 1 . . . A 92 VAL HB . 25538 1 922 . 1 1 70 70 VAL HG11 H 1 0.808 0.02 . 2 . . . A 92 VAL HG11 . 25538 1 923 . 1 1 70 70 VAL HG12 H 1 0.808 0.02 . 2 . . . A 92 VAL HG12 . 25538 1 924 . 1 1 70 70 VAL HG13 H 1 0.808 0.02 . 2 . . . A 92 VAL HG13 . 25538 1 925 . 1 1 70 70 VAL HG21 H 1 0.357 0.02 . 2 . . . A 92 VAL HG21 . 25538 1 926 . 1 1 70 70 VAL HG22 H 1 0.357 0.02 . 2 . . . A 92 VAL HG22 . 25538 1 927 . 1 1 70 70 VAL HG23 H 1 0.357 0.02 . 2 . . . A 92 VAL HG23 . 25538 1 928 . 1 1 70 70 VAL CA C 13 64.195 0.3 . 1 . . . A 92 VAL CA . 25538 1 929 . 1 1 70 70 VAL CB C 13 31.231 0.3 . 1 . . . A 92 VAL CB . 25538 1 930 . 1 1 70 70 VAL CG1 C 13 22.354 0.3 . 1 . . . A 92 VAL CG1 . 25538 1 931 . 1 1 70 70 VAL CG2 C 13 18.841 0.3 . 1 . . . A 92 VAL CG2 . 25538 1 932 . 1 1 70 70 VAL N N 15 121.388 0.3 . 1 . . . A 92 VAL N . 25538 1 933 . 1 1 71 71 LYS H H 1 8.078 0.02 . 1 . . . A 93 LYS H . 25538 1 934 . 1 1 71 71 LYS HA H 1 3.983 0.02 . 1 . . . A 93 LYS HA . 25538 1 935 . 1 1 71 71 LYS HB2 H 1 1.737 0.02 . 2 . . . A 93 LYS HB2 . 25538 1 936 . 1 1 71 71 LYS HB3 H 1 1.389 0.02 . 2 . . . A 93 LYS HB3 . 25538 1 937 . 1 1 71 71 LYS HG2 H 1 1.064 0.02 . 2 . . . A 93 LYS HG2 . 25538 1 938 . 1 1 71 71 LYS HG3 H 1 0.953 0.02 . 2 . . . A 93 LYS HG3 . 25538 1 939 . 1 1 71 71 LYS HD2 H 1 1.245 0.02 . 2 . . . A 93 LYS HD2 . 25538 1 940 . 1 1 71 71 LYS HD3 H 1 1.115 0.02 . 2 . . . A 93 LYS HD3 . 25538 1 941 . 1 1 71 71 LYS HE2 H 1 2.281 0.02 . 1 . . . A 93 LYS HE2 . 25538 1 942 . 1 1 71 71 LYS HE3 H 1 2.281 0.02 . 1 . . . A 93 LYS HE3 . 25538 1 943 . 1 1 71 71 LYS HZ1 H 1 7.097 0.02 . 1 . . . A 93 LYS HZ1 . 25538 1 944 . 1 1 71 71 LYS HZ2 H 1 7.097 0.02 . 1 . . . A 93 LYS HZ2 . 25538 1 945 . 1 1 71 71 LYS HZ3 H 1 7.097 0.02 . 1 . . . A 93 LYS HZ3 . 25538 1 946 . 1 1 71 71 LYS C C 13 177.088 0.3 . 1 . . . A 93 LYS C . 25538 1 947 . 1 1 71 71 LYS CA C 13 57.181 0.3 . 1 . . . A 93 LYS CA . 25538 1 948 . 1 1 71 71 LYS CB C 13 32.124 0.3 . 1 . . . A 93 LYS CB . 25538 1 949 . 1 1 71 71 LYS CG C 13 25.718 0.3 . 1 . . . A 93 LYS CG . 25538 1 950 . 1 1 71 71 LYS CD C 13 29.08 0.3 . 1 . . . A 93 LYS CD . 25538 1 951 . 1 1 71 71 LYS CE C 13 41.722 0.3 . 1 . . . A 93 LYS CE . 25538 1 952 . 1 1 71 71 LYS N N 15 116.161 0.3 . 1 . . . A 93 LYS N . 25538 1 953 . 1 1 72 72 ASP H H 1 7.385 0.02 . 1 . . . A 94 ASP H . 25538 1 954 . 1 1 72 72 ASP HA H 1 4.949 0.02 . 1 . . . A 94 ASP HA . 25538 1 955 . 1 1 72 72 ASP HB2 H 1 2.795 0.02 . 2 . . . A 94 ASP HB2 . 25538 1 956 . 1 1 72 72 ASP HB3 H 1 2.448 0.02 . 2 . . . A 94 ASP HB3 . 25538 1 957 . 1 1 72 72 ASP CA C 13 51.557 0.3 . 1 . . . A 94 ASP CA . 25538 1 958 . 1 1 72 72 ASP CB C 13 41.445 0.3 . 1 . . . A 94 ASP CB . 25538 1 959 . 1 1 72 72 ASP N N 15 115.406 0.3 . 1 . . . A 94 ASP N . 25538 1 960 . 1 1 73 73 PRO HA H 1 4.437 0.02 . 1 . . . A 95 PRO HA . 25538 1 961 . 1 1 73 73 PRO HB2 H 1 1.921 0.02 . 1 . . . A 95 PRO HB2 . 25538 1 962 . 1 1 73 73 PRO HB3 H 1 1.921 0.02 . 1 . . . A 95 PRO HB3 . 25538 1 963 . 1 1 73 73 PRO HG2 H 1 1.948 0.02 . 2 . . . A 95 PRO HG2 . 25538 1 964 . 1 1 73 73 PRO HG3 H 1 1.815 0.02 . 2 . . . A 95 PRO HG3 . 25538 1 965 . 1 1 73 73 PRO HD2 H 1 3.681 0.02 . 2 . . . A 95 PRO HD2 . 25538 1 966 . 1 1 73 73 PRO HD3 H 1 3.35 0.02 . 2 . . . A 95 PRO HD3 . 25538 1 967 . 1 1 73 73 PRO CA C 13 63.889 0.3 . 1 . . . A 95 PRO CA . 25538 1 968 . 1 1 73 73 PRO CB C 13 32.76 0.3 . 1 . . . A 95 PRO CB . 25538 1 969 . 1 1 73 73 PRO CG C 13 26.901 0.3 . 1 . . . A 95 PRO CG . 25538 1 970 . 1 1 73 73 PRO CD C 13 49.839 0.3 . 1 . . . A 95 PRO CD . 25538 1 971 . 1 1 74 74 SER H H 1 8.104 0.02 . 1 . . . A 96 SER H . 25538 1 972 . 1 1 74 74 SER HA H 1 4.22 0.02 . 1 . . . A 96 SER HA . 25538 1 973 . 1 1 74 74 SER HB2 H 1 3.978 0.02 . 2 . . . A 96 SER HB2 . 25538 1 974 . 1 1 74 74 SER HB3 H 1 3.943 0.02 . 2 . . . A 96 SER HB3 . 25538 1 975 . 1 1 74 74 SER CA C 13 64.406 0.3 . 1 . . . A 96 SER CA . 25538 1 976 . 1 1 74 74 SER CB C 13 61.862 0.3 . 1 . . . A 96 SER CB . 25538 1 977 . 1 1 74 74 SER N N 15 118.819 0.3 . 1 . . . A 96 SER N . 25538 1 978 . 1 1 75 75 PRO HA H 1 4.349 0.02 . 1 . . . A 97 PRO HA . 25538 1 979 . 1 1 75 75 PRO HB2 H 1 2.171 0.02 . 2 . . . A 97 PRO HB2 . 25538 1 980 . 1 1 75 75 PRO HB3 H 1 1.22 0.02 . 2 . . . A 97 PRO HB3 . 25538 1 981 . 1 1 75 75 PRO HG2 H 1 1.955 0.02 . 2 . . . A 97 PRO HG2 . 25538 1 982 . 1 1 75 75 PRO HG3 H 1 1.812 0.02 . 2 . . . A 97 PRO HG3 . 25538 1 983 . 1 1 75 75 PRO HD2 H 1 3.735 0.02 . 1 . . . A 97 PRO HD2 . 25538 1 984 . 1 1 75 75 PRO HD3 H 1 3.735 0.02 . 1 . . . A 97 PRO HD3 . 25538 1 985 . 1 1 75 75 PRO CA C 13 65.911 0.3 . 1 . . . A 97 PRO CA . 25538 1 986 . 1 1 75 75 PRO CB C 13 31.495 0.3 . 1 . . . A 97 PRO CB . 25538 1 987 . 1 1 75 75 PRO CG C 13 28.417 0.3 . 1 . . . A 97 PRO CG . 25538 1 988 . 1 1 75 75 PRO CD C 13 50.788 0.3 . 1 . . . A 97 PRO CD . 25538 1 989 . 1 1 76 76 LEU H H 1 7.087 0.02 . 1 . . . A 98 LEU H . 25538 1 990 . 1 1 76 76 LEU HA H 1 3.603 0.02 . 1 . . . A 98 LEU HA . 25538 1 991 . 1 1 76 76 LEU HB2 H 1 1.505 0.02 . 2 . . . A 98 LEU HB2 . 25538 1 992 . 1 1 76 76 LEU HB3 H 1 0.819 0.02 . 2 . . . A 98 LEU HB3 . 25538 1 993 . 1 1 76 76 LEU HG H 1 1.177 0.02 . 1 . . . A 98 LEU HG . 25538 1 994 . 1 1 76 76 LEU HD11 H 1 0.492 0.02 . 2 . . . A 98 LEU HD11 . 25538 1 995 . 1 1 76 76 LEU HD12 H 1 0.492 0.02 . 2 . . . A 98 LEU HD12 . 25538 1 996 . 1 1 76 76 LEU HD13 H 1 0.492 0.02 . 2 . . . A 98 LEU HD13 . 25538 1 997 . 1 1 76 76 LEU HD21 H 1 0.486 0.02 . 2 . . . A 98 LEU HD21 . 25538 1 998 . 1 1 76 76 LEU HD22 H 1 0.486 0.02 . 2 . . . A 98 LEU HD22 . 25538 1 999 . 1 1 76 76 LEU HD23 H 1 0.486 0.02 . 2 . . . A 98 LEU HD23 . 25538 1 1000 . 1 1 76 76 LEU CA C 13 57.101 0.3 . 1 . . . A 98 LEU CA . 25538 1 1001 . 1 1 76 76 LEU CB C 13 41.396 0.3 . 1 . . . A 98 LEU CB . 25538 1 1002 . 1 1 76 76 LEU CG C 13 27.299 0.3 . 1 . . . A 98 LEU CG . 25538 1 1003 . 1 1 76 76 LEU CD1 C 13 25.605 0.3 . 1 . . . A 98 LEU CD1 . 25538 1 1004 . 1 1 76 76 LEU CD2 C 13 24.113 0.3 . 1 . . . A 98 LEU CD2 . 25538 1 1005 . 1 1 76 76 LEU N N 15 118.063 0.3 . 1 . . . A 98 LEU N . 25538 1 1006 . 1 1 77 77 TYR H H 1 7.594 0.02 . 1 . . . A 99 TYR H . 25538 1 1007 . 1 1 77 77 TYR HA H 1 4.144 0.02 . 1 . . . A 99 TYR HA . 25538 1 1008 . 1 1 77 77 TYR HB2 H 1 3.066 0.02 . 2 . . . A 99 TYR HB2 . 25538 1 1009 . 1 1 77 77 TYR HB3 H 1 2.868 0.02 . 2 . . . A 99 TYR HB3 . 25538 1 1010 . 1 1 77 77 TYR HD1 H 1 6.955 0.02 . 1 . . . A 99 TYR HD1 . 25538 1 1011 . 1 1 77 77 TYR HD2 H 1 6.955 0.02 . 1 . . . A 99 TYR HD2 . 25538 1 1012 . 1 1 77 77 TYR HE1 H 1 6.721 0.02 . 1 . . . A 99 TYR HE1 . 25538 1 1013 . 1 1 77 77 TYR HE2 H 1 6.721 0.02 . 1 . . . A 99 TYR HE2 . 25538 1 1014 . 1 1 77 77 TYR C C 13 178.914 0.3 . 1 . . . A 99 TYR C . 25538 1 1015 . 1 1 77 77 TYR CA C 13 61.268 0.3 . 1 . . . A 99 TYR CA . 25538 1 1016 . 1 1 77 77 TYR CB C 13 36.968 0.3 . 1 . . . A 99 TYR CB . 25538 1 1017 . 1 1 77 77 TYR CD1 C 13 131.769 0.3 . 1 . . . A 99 TYR CD1 . 25538 1 1018 . 1 1 77 77 TYR CD2 C 13 131.769 0.3 . 1 . . . A 99 TYR CD2 . 25538 1 1019 . 1 1 77 77 TYR CE1 C 13 117.999 0.3 . 1 . . . A 99 TYR CE1 . 25538 1 1020 . 1 1 77 77 TYR CE2 C 13 117.999 0.3 . 1 . . . A 99 TYR CE2 . 25538 1 1021 . 1 1 77 77 TYR N N 15 118.063 0.3 . 1 . . . A 99 TYR N . 25538 1 1022 . 1 1 78 78 ASP H H 1 8.315 0.02 . 1 . . . A 100 ASP H . 25538 1 1023 . 1 1 78 78 ASP HA H 1 4.326 0.02 . 1 . . . A 100 ASP HA . 25538 1 1024 . 1 1 78 78 ASP HB2 H 1 2.606 0.02 . 2 . . . A 100 ASP HB2 . 25538 1 1025 . 1 1 78 78 ASP HB3 H 1 2.519 0.02 . 2 . . . A 100 ASP HB3 . 25538 1 1026 . 1 1 78 78 ASP C C 13 177.737 0.3 . 1 . . . A 100 ASP C . 25538 1 1027 . 1 1 78 78 ASP CA C 13 57.875 0.3 . 1 . . . A 100 ASP CA . 25538 1 1028 . 1 1 78 78 ASP CB C 13 41.088 0.3 . 1 . . . A 100 ASP CB . 25538 1 1029 . 1 1 78 78 ASP N N 15 119.682 0.3 . 1 . . . A 100 ASP N . 25538 1 1030 . 1 1 79 79 MET H H 1 7.245 0.02 . 1 . . . A 101 MET H . 25538 1 1031 . 1 1 79 79 MET HA H 1 3.969 0.02 . 1 . . . A 101 MET HA . 25538 1 1032 . 1 1 79 79 MET HB2 H 1 2.09 0.02 . 1 . . . A 101 MET HB2 . 25538 1 1033 . 1 1 79 79 MET HB3 H 1 2.09 0.02 . 1 . . . A 101 MET HB3 . 25538 1 1034 . 1 1 79 79 MET HG2 H 1 2.248 0.02 . 1 . . . A 101 MET HG2 . 25538 1 1035 . 1 1 79 79 MET HG3 H 1 2.248 0.02 . 1 . . . A 101 MET HG3 . 25538 1 1036 . 1 1 79 79 MET HE1 H 1 1.651 0.02 . 1 . . . A 101 MET HE1 . 25538 1 1037 . 1 1 79 79 MET HE2 H 1 1.651 0.02 . 1 . . . A 101 MET HE2 . 25538 1 1038 . 1 1 79 79 MET HE3 H 1 1.651 0.02 . 1 . . . A 101 MET HE3 . 25538 1 1039 . 1 1 79 79 MET C C 13 180.08 0.3 . 1 . . . A 101 MET C . 25538 1 1040 . 1 1 79 79 MET CA C 13 59.42 0.3 . 1 . . . A 101 MET CA . 25538 1 1041 . 1 1 79 79 MET CB C 13 31.642 0.3 . 1 . . . A 101 MET CB . 25538 1 1042 . 1 1 79 79 MET CG C 13 31.287 0.3 . 1 . . . A 101 MET CG . 25538 1 1043 . 1 1 79 79 MET CE C 13 17.129 0.3 . 1 . . . A 101 MET CE . 25538 1 1044 . 1 1 79 79 MET N N 15 118.784 0.3 . 1 . . . A 101 MET N . 25538 1 1045 . 1 1 80 80 LEU H H 1 8.471 0.02 . 1 . . . A 102 LEU H . 25538 1 1046 . 1 1 80 80 LEU HA H 1 3.701 0.02 . 1 . . . A 102 LEU HA . 25538 1 1047 . 1 1 80 80 LEU HB2 H 1 1.885 0.02 . 2 . . . A 102 LEU HB2 . 25538 1 1048 . 1 1 80 80 LEU HB3 H 1 1.346 0.02 . 2 . . . A 102 LEU HB3 . 25538 1 1049 . 1 1 80 80 LEU HG H 1 1.702 0.02 . 1 . . . A 102 LEU HG . 25538 1 1050 . 1 1 80 80 LEU HD11 H 1 0.7 0.02 . 2 . . . A 102 LEU HD11 . 25538 1 1051 . 1 1 80 80 LEU HD12 H 1 0.7 0.02 . 2 . . . A 102 LEU HD12 . 25538 1 1052 . 1 1 80 80 LEU HD13 H 1 0.7 0.02 . 2 . . . A 102 LEU HD13 . 25538 1 1053 . 1 1 80 80 LEU HD21 H 1 0.626 0.02 . 2 . . . A 102 LEU HD21 . 25538 1 1054 . 1 1 80 80 LEU HD22 H 1 0.626 0.02 . 2 . . . A 102 LEU HD22 . 25538 1 1055 . 1 1 80 80 LEU HD23 H 1 0.626 0.02 . 2 . . . A 102 LEU HD23 . 25538 1 1056 . 1 1 80 80 LEU C C 13 178.566 0.3 . 1 . . . A 102 LEU C . 25538 1 1057 . 1 1 80 80 LEU CA C 13 58.743 0.3 . 1 . . . A 102 LEU CA . 25538 1 1058 . 1 1 80 80 LEU CB C 13 41.446 0.3 . 1 . . . A 102 LEU CB . 25538 1 1059 . 1 1 80 80 LEU CG C 13 26.808 0.3 . 1 . . . A 102 LEU CG . 25538 1 1060 . 1 1 80 80 LEU CD1 C 13 26.543 0.3 . 1 . . . A 102 LEU CD1 . 25538 1 1061 . 1 1 80 80 LEU CD2 C 13 23.651 0.3 . 1 . . . A 102 LEU CD2 . 25538 1 1062 . 1 1 80 80 LEU N N 15 121.572 0.3 . 1 . . . A 102 LEU N . 25538 1 1063 . 1 1 81 81 ARG H H 1 7.933 0.02 . 1 . . . A 103 ARG H . 25538 1 1064 . 1 1 81 81 ARG HA H 1 3.97 0.02 . 1 . . . A 103 ARG HA . 25538 1 1065 . 1 1 81 81 ARG HB2 H 1 1.906 0.02 . 1 . . . A 103 ARG HB2 . 25538 1 1066 . 1 1 81 81 ARG HB3 H 1 1.906 0.02 . 1 . . . A 103 ARG HB3 . 25538 1 1067 . 1 1 81 81 ARG HG2 H 1 1.728 0.02 . 2 . . . A 103 ARG HG2 . 25538 1 1068 . 1 1 81 81 ARG HG3 H 1 1.567 0.02 . 2 . . . A 103 ARG HG3 . 25538 1 1069 . 1 1 81 81 ARG HD2 H 1 3.148 0.02 . 1 . . . A 103 ARG HD2 . 25538 1 1070 . 1 1 81 81 ARG HD3 H 1 3.148 0.02 . 1 . . . A 103 ARG HD3 . 25538 1 1071 . 1 1 81 81 ARG HE H 1 7.208 0.02 . 1 . . . A 103 ARG HE . 25538 1 1072 . 1 1 81 81 ARG C C 13 178.818 0.3 . 1 . . . A 103 ARG C . 25538 1 1073 . 1 1 81 81 ARG CA C 13 59.503 0.3 . 1 . . . A 103 ARG CA . 25538 1 1074 . 1 1 81 81 ARG CB C 13 30.216 0.3 . 1 . . . A 103 ARG CB . 25538 1 1075 . 1 1 81 81 ARG CG C 13 28.272 0.3 . 1 . . . A 103 ARG CG . 25538 1 1076 . 1 1 81 81 ARG CD C 13 43.719 0.3 . 1 . . . A 103 ARG CD . 25538 1 1077 . 1 1 81 81 ARG N N 15 117.18 0.3 . 1 . . . A 103 ARG N . 25538 1 1078 . 1 1 82 82 LYS H H 1 7.171 0.02 . 1 . . . A 104 LYS H . 25538 1 1079 . 1 1 82 82 LYS HA H 1 4.216 0.02 . 1 . . . A 104 LYS HA . 25538 1 1080 . 1 1 82 82 LYS HB2 H 1 1.873 0.02 . 2 . . . A 104 LYS HB2 . 25538 1 1081 . 1 1 82 82 LYS HB3 H 1 1.719 0.02 . 2 . . . A 104 LYS HB3 . 25538 1 1082 . 1 1 82 82 LYS HG2 H 1 1.519 0.02 . 2 . . . A 104 LYS HG2 . 25538 1 1083 . 1 1 82 82 LYS HG3 H 1 1.38 0.02 . 2 . . . A 104 LYS HG3 . 25538 1 1084 . 1 1 82 82 LYS HD2 H 1 1.733 0.02 . 1 . . . A 104 LYS HD2 . 25538 1 1085 . 1 1 82 82 LYS HD3 H 1 1.733 0.02 . 1 . . . A 104 LYS HD3 . 25538 1 1086 . 1 1 82 82 LYS HE2 H 1 2.866 0.02 . 2 . . . A 104 LYS HE2 . 25538 1 1087 . 1 1 82 82 LYS HE3 H 1 2.768 0.02 . 2 . . . A 104 LYS HE3 . 25538 1 1088 . 1 1 82 82 LYS C C 13 177.556 0.3 . 1 . . . A 104 LYS C . 25538 1 1089 . 1 1 82 82 LYS CA C 13 57.753 0.3 . 1 . . . A 104 LYS CA . 25538 1 1090 . 1 1 82 82 LYS CB C 13 34.1 0.3 . 1 . . . A 104 LYS CB . 25538 1 1091 . 1 1 82 82 LYS CG C 13 26.012 0.3 . 1 . . . A 104 LYS CG . 25538 1 1092 . 1 1 82 82 LYS CD C 13 29.77 0.3 . 1 . . . A 104 LYS CD . 25538 1 1093 . 1 1 82 82 LYS CE C 13 42.501 0.3 . 1 . . . A 104 LYS CE . 25538 1 1094 . 1 1 82 82 LYS N N 15 114.206 0.3 . 1 . . . A 104 LYS N . 25538 1 1095 . 1 1 83 83 ASN H H 1 7.661 0.02 . 1 . . . A 105 ASN H . 25538 1 1096 . 1 1 83 83 ASN HA H 1 4.731 0.02 . 1 . . . A 105 ASN HA . 25538 1 1097 . 1 1 83 83 ASN HB2 H 1 2.737 0.02 . 2 . . . A 105 ASN HB2 . 25538 1 1098 . 1 1 83 83 ASN HB3 H 1 2.381 0.02 . 2 . . . A 105 ASN HB3 . 25538 1 1099 . 1 1 83 83 ASN HD21 H 1 6.857 0.02 . 1 . . . A 105 ASN HD21 . 25538 1 1100 . 1 1 83 83 ASN HD22 H 1 7.536 0.02 . 1 . . . A 105 ASN HD22 . 25538 1 1101 . 1 1 83 83 ASN C C 13 172.822 0.3 . 1 . . . A 105 ASN C . 25538 1 1102 . 1 1 83 83 ASN CA C 13 54.843 0.3 . 1 . . . A 105 ASN CA . 25538 1 1103 . 1 1 83 83 ASN CB C 13 42.341 0.3 . 1 . . . A 105 ASN CB . 25538 1 1104 . 1 1 83 83 ASN N N 15 114.097 0.3 . 1 . . . A 105 ASN N . 25538 1 1105 . 1 1 83 83 ASN ND2 N 15 112.241 0.3 . 1 . . . A 105 ASN ND2 . 25538 1 1106 . 1 1 84 84 LEU H H 1 7.44 0.02 . 1 . . . A 106 LEU H . 25538 1 1107 . 1 1 84 84 LEU HA H 1 4.671 0.02 . 1 . . . A 106 LEU HA . 25538 1 1108 . 1 1 84 84 LEU HB2 H 1 1.913 0.02 . 2 . . . A 106 LEU HB2 . 25538 1 1109 . 1 1 84 84 LEU HB3 H 1 0.949 0.02 . 2 . . . A 106 LEU HB3 . 25538 1 1110 . 1 1 84 84 LEU HG H 1 1.84 0.02 . 1 . . . A 106 LEU HG . 25538 1 1111 . 1 1 84 84 LEU HD11 H 1 0.796 0.02 . 2 . . . A 106 LEU HD11 . 25538 1 1112 . 1 1 84 84 LEU HD12 H 1 0.796 0.02 . 2 . . . A 106 LEU HD12 . 25538 1 1113 . 1 1 84 84 LEU HD13 H 1 0.796 0.02 . 2 . . . A 106 LEU HD13 . 25538 1 1114 . 1 1 84 84 LEU HD21 H 1 0.678 0.02 . 2 . . . A 106 LEU HD21 . 25538 1 1115 . 1 1 84 84 LEU HD22 H 1 0.678 0.02 . 2 . . . A 106 LEU HD22 . 25538 1 1116 . 1 1 84 84 LEU HD23 H 1 0.678 0.02 . 2 . . . A 106 LEU HD23 . 25538 1 1117 . 1 1 84 84 LEU C C 13 175.658 0.3 . 1 . . . A 106 LEU C . 25538 1 1118 . 1 1 84 84 LEU CA C 13 54.158 0.3 . 1 . . . A 106 LEU CA . 25538 1 1119 . 1 1 84 84 LEU CB C 13 43.61 0.3 . 1 . . . A 106 LEU CB . 25538 1 1120 . 1 1 84 84 LEU CG C 13 25.767 0.3 . 1 . . . A 106 LEU CG . 25538 1 1121 . 1 1 84 84 LEU CD1 C 13 26.526 0.3 . 1 . . . A 106 LEU CD1 . 25538 1 1122 . 1 1 84 84 LEU CD2 C 13 23.566 0.3 . 1 . . . A 106 LEU CD2 . 25538 1 1123 . 1 1 84 84 LEU N N 15 118.656 0.3 . 1 . . . A 106 LEU N . 25538 1 1124 . 1 1 85 85 VAL H H 1 8.158 0.02 . 1 . . . A 107 VAL H . 25538 1 1125 . 1 1 85 85 VAL HA H 1 4.214 0.02 . 1 . . . A 107 VAL HA . 25538 1 1126 . 1 1 85 85 VAL HB H 1 2.116 0.02 . 1 . . . A 107 VAL HB . 25538 1 1127 . 1 1 85 85 VAL HG11 H 1 0.895 0.02 . 2 . . . A 107 VAL HG11 . 25538 1 1128 . 1 1 85 85 VAL HG12 H 1 0.895 0.02 . 2 . . . A 107 VAL HG12 . 25538 1 1129 . 1 1 85 85 VAL HG13 H 1 0.895 0.02 . 2 . . . A 107 VAL HG13 . 25538 1 1130 . 1 1 85 85 VAL HG21 H 1 0.869 0.02 . 2 . . . A 107 VAL HG21 . 25538 1 1131 . 1 1 85 85 VAL HG22 H 1 0.869 0.02 . 2 . . . A 107 VAL HG22 . 25538 1 1132 . 1 1 85 85 VAL HG23 H 1 0.869 0.02 . 2 . . . A 107 VAL HG23 . 25538 1 1133 . 1 1 85 85 VAL C C 13 176.054 0.3 . 1 . . . A 107 VAL C . 25538 1 1134 . 1 1 85 85 VAL CA C 13 62.143 0.3 . 1 . . . A 107 VAL CA . 25538 1 1135 . 1 1 85 85 VAL CB C 13 33.556 0.3 . 1 . . . A 107 VAL CB . 25538 1 1136 . 1 1 85 85 VAL CG1 C 13 21.476 0.3 . 1 . . . A 107 VAL CG1 . 25538 1 1137 . 1 1 85 85 VAL CG2 C 13 21.247 0.3 . 1 . . . A 107 VAL CG2 . 25538 1 1138 . 1 1 85 85 VAL N N 15 122.765 0.3 . 1 . . . A 107 VAL N . 25538 1 1139 . 1 1 86 86 THR H H 1 8.524 0.02 . 1 . . . A 108 THR H . 25538 1 1140 . 1 1 86 86 THR HA H 1 4.332 0.02 . 1 . . . A 108 THR HA . 25538 1 1141 . 1 1 86 86 THR HB H 1 4.116 0.02 . 1 . . . A 108 THR HB . 25538 1 1142 . 1 1 86 86 THR HG21 H 1 1.145 0.02 . 1 . . . A 108 THR HG21 . 25538 1 1143 . 1 1 86 86 THR HG22 H 1 1.145 0.02 . 1 . . . A 108 THR HG22 . 25538 1 1144 . 1 1 86 86 THR HG23 H 1 1.145 0.02 . 1 . . . A 108 THR HG23 . 25538 1 1145 . 1 1 86 86 THR C C 13 174.216 0.3 . 1 . . . A 108 THR C . 25538 1 1146 . 1 1 86 86 THR CA C 13 62.726 0.3 . 1 . . . A 108 THR CA . 25538 1 1147 . 1 1 86 86 THR CB C 13 69.777 0.3 . 1 . . . A 108 THR CB . 25538 1 1148 . 1 1 86 86 THR CG2 C 13 21.962 0.3 . 1 . . . A 108 THR CG2 . 25538 1 1149 . 1 1 86 86 THR N N 15 120.921 0.3 . 1 . . . A 108 THR N . 25538 1 1150 . 1 1 87 87 LEU H H 1 8.312 0.02 . 1 . . . A 109 LEU H . 25538 1 1151 . 1 1 87 87 LEU HA H 1 4.355 0.02 . 1 . . . A 109 LEU HA . 25538 1 1152 . 1 1 87 87 LEU HB2 H 1 1.541 0.02 . 1 . . . A 109 LEU HB2 . 25538 1 1153 . 1 1 87 87 LEU HB3 H 1 1.541 0.02 . 1 . . . A 109 LEU HB3 . 25538 1 1154 . 1 1 87 87 LEU HG H 1 1.57 0.02 . 1 . . . A 109 LEU HG . 25538 1 1155 . 1 1 87 87 LEU HD11 H 1 0.798 0.02 . 2 . . . A 109 LEU HD11 . 25538 1 1156 . 1 1 87 87 LEU HD12 H 1 0.798 0.02 . 2 . . . A 109 LEU HD12 . 25538 1 1157 . 1 1 87 87 LEU HD13 H 1 0.798 0.02 . 2 . . . A 109 LEU HD13 . 25538 1 1158 . 1 1 87 87 LEU HD21 H 1 0.768 0.02 . 2 . . . A 109 LEU HD21 . 25538 1 1159 . 1 1 87 87 LEU HD22 H 1 0.768 0.02 . 2 . . . A 109 LEU HD22 . 25538 1 1160 . 1 1 87 87 LEU HD23 H 1 0.768 0.02 . 2 . . . A 109 LEU HD23 . 25538 1 1161 . 1 1 87 87 LEU C C 13 176.523 0.3 . 1 . . . A 109 LEU C . 25538 1 1162 . 1 1 87 87 LEU CA C 13 55.047 0.3 . 1 . . . A 109 LEU CA . 25538 1 1163 . 1 1 87 87 LEU CB C 13 42.59 0.3 . 1 . . . A 109 LEU CB . 25538 1 1164 . 1 1 87 87 LEU CG C 13 27.022 0.3 . 1 . . . A 109 LEU CG . 25538 1 1165 . 1 1 87 87 LEU CD1 C 13 25.553 0.3 . 1 . . . A 109 LEU CD1 . 25538 1 1166 . 1 1 87 87 LEU CD2 C 13 23.956 0.3 . 1 . . . A 109 LEU CD2 . 25538 1 1167 . 1 1 87 87 LEU N N 15 125.518 0.3 . 1 . . . A 109 LEU N . 25538 1 1168 . 1 1 88 88 ALA H H 1 8.257 0.02 . 1 . . . A 110 ALA H . 25538 1 1169 . 1 1 88 88 ALA HA H 1 4.366 0.02 . 1 . . . A 110 ALA HA . 25538 1 1170 . 1 1 88 88 ALA HB1 H 1 1.324 0.02 . 1 . . . A 110 ALA HB1 . 25538 1 1171 . 1 1 88 88 ALA HB2 H 1 1.324 0.02 . 1 . . . A 110 ALA HB2 . 25538 1 1172 . 1 1 88 88 ALA HB3 H 1 1.324 0.02 . 1 . . . A 110 ALA HB3 . 25538 1 1173 . 1 1 88 88 ALA C C 13 176.847 0.3 . 1 . . . A 110 ALA C . 25538 1 1174 . 1 1 88 88 ALA CA C 13 52.628 0.3 . 1 . . . A 110 ALA CA . 25538 1 1175 . 1 1 88 88 ALA CB C 13 19.706 0.3 . 1 . . . A 110 ALA CB . 25538 1 1176 . 1 1 88 88 ALA N N 15 125.099 0.3 . 1 . . . A 110 ALA N . 25538 1 1177 . 1 1 89 89 THR H H 1 7.68 0.02 . 1 . . . A 111 THR H . 25538 1 1178 . 1 1 89 89 THR HA H 1 4.057 0.02 . 1 . . . A 111 THR HA . 25538 1 1179 . 1 1 89 89 THR HB H 1 4.165 0.02 . 1 . . . A 111 THR HB . 25538 1 1180 . 1 1 89 89 THR HG21 H 1 1.075 0.02 . 1 . . . A 111 THR HG21 . 25538 1 1181 . 1 1 89 89 THR HG22 H 1 1.075 0.02 . 1 . . . A 111 THR HG22 . 25538 1 1182 . 1 1 89 89 THR HG23 H 1 1.075 0.02 . 1 . . . A 111 THR HG23 . 25538 1 1183 . 1 1 89 89 THR CA C 13 63.226 0.3 . 1 . . . A 111 THR CA . 25538 1 1184 . 1 1 89 89 THR CB C 13 71.025 0.3 . 1 . . . A 111 THR CB . 25538 1 1185 . 1 1 89 89 THR CG2 C 13 22.275 0.3 . 1 . . . A 111 THR CG2 . 25538 1 1186 . 1 1 89 89 THR N N 15 118.247 0.3 . 1 . . . A 111 THR N . 25538 1 1187 . 2 2 1 1 48L H1 H 1 7.69 0.02 . 1 . . . . 200 CM2 H1 . 25538 1 1188 . 2 2 1 1 48L H7 H 1 5.586 0.02 . 1 . . . . 200 CM2 H7 . 25538 1 1189 . 2 2 1 1 48L H8 H 1 5.852 0.02 . 1 . . . . 200 CM2 H8 . 25538 1 1190 . 2 2 1 1 48L H9 H 1 4.619 0.02 . 1 . . . . 200 CM2 H9 . 25538 1 1191 . 2 2 1 1 48L HD1 H 1 6.961 0.02 . 1 . . . . 200 CM2 HD1 . 25538 1 1192 . 2 2 1 1 48L HD4 H 1 7.537 0.02 . 1 . . . . 200 CM2 HD4 . 25538 1 1193 . 2 2 1 1 48L HD5 H 1 7.553 0.02 . 1 . . . . 200 CM2 HD5 . 25538 1 1194 . 2 2 1 1 48L HE1 H 1 7.158 0.02 . 1 . . . . 200 CM2 HE1 . 25538 1 1195 . 2 2 1 1 48L HE3 H 1 7.536 0.02 . 1 . . . . 200 CM2 HE3 . 25538 1 1196 . 2 2 1 1 48L HE5 H 1 6.592 0.02 . 1 . . . . 200 CM2 HE5 . 25538 1 1197 . 2 2 1 1 48L HE6 H 1 6.55 0.02 . 1 . . . . 200 CM2 HE6 . 25538 1 1198 . 2 2 1 1 48L HH2 H 1 2.873 0.02 . 1 . . . . 200 CM2 HH2 . 25538 1 1199 . 2 2 1 1 48L HH3 H 1 3.085 0.02 . 1 . . . . 200 CM2 HH3 . 25538 1 1200 . 2 2 1 1 48L HH4 H 1 3.585 0.02 . 1 . . . . 200 CM2 HH4 . 25538 1 1201 . 2 2 1 1 48L HHM H 1 1.139 0.02 . 1 . . . . 200 CM2 HHM . 25538 1 1202 . 2 2 1 1 48L HM11 H 1 3.733 0.02 . 1 . . . . 200 CM2 HM1 . 25538 1 1203 . 2 2 1 1 48L HM12 H 1 3.733 0.02 . 1 . . . . 200 CM2 HM1 . 25538 1 1204 . 2 2 1 1 48L HM13 H 1 3.733 0.02 . 1 . . . . 200 CM2 HM1 . 25538 1 1205 . 2 2 1 1 48L HZ2 H 1 7.649 0.02 . 1 . . . . 200 CM2 HZ2 . 25538 1 stop_ save_