data_25536 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25536 _Entry.Title ; MDMX-057 ; _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 NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Christy Grace . R. . . 25536 2 Richard Kriwacki . W. . . 25536 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' . 25536 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID MDMX . 25536 p53 . 25536 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25536 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 413 25536 '15N chemical shifts' 95 25536 '1H chemical shifts' 704 25536 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 . 25536 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25546 MDMX-295 25536 PDB 2N0U 'BMRB Entry Tracking System' 25536 PDB 2N14 MDMX-295 25536 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25536 _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 . . . . 25536 1 2 Richard Kriwacki . . . . 25536 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25536 _Assembly.ID 1 _Assembly.Name MDMX-057 _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 . . . 25536 1 2 entity_2 2 $entity_CM7 B . yes native no no . . . 25536 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25536 _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 'all free' _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 . 25536 1 2 24 ILE . 25536 1 3 25 ASN . 25536 1 4 26 GLN . 25536 1 5 27 VAL . 25536 1 6 28 ARG . 25536 1 7 29 PRO . 25536 1 8 30 LYS . 25536 1 9 31 LEU . 25536 1 10 32 PRO . 25536 1 11 33 LEU . 25536 1 12 34 LEU . 25536 1 13 35 LYS . 25536 1 14 36 ILE . 25536 1 15 37 LEU . 25536 1 16 38 HIS . 25536 1 17 39 ALA . 25536 1 18 40 ALA . 25536 1 19 41 GLY . 25536 1 20 42 ALA . 25536 1 21 43 GLN . 25536 1 22 44 GLY . 25536 1 23 45 GLU . 25536 1 24 46 MET . 25536 1 25 47 PHE . 25536 1 26 48 THR . 25536 1 27 49 VAL . 25536 1 28 50 LYS . 25536 1 29 51 GLU . 25536 1 30 52 VAL . 25536 1 31 53 MET . 25536 1 32 54 HIS . 25536 1 33 55 TYR . 25536 1 34 56 LEU . 25536 1 35 57 GLY . 25536 1 36 58 GLN . 25536 1 37 59 TYR . 25536 1 38 60 ILE . 25536 1 39 61 MET . 25536 1 40 62 VAL . 25536 1 41 63 LYS . 25536 1 42 64 GLN . 25536 1 43 65 LEU . 25536 1 44 66 TYR . 25536 1 45 67 ASP . 25536 1 46 68 GLN . 25536 1 47 69 GLN . 25536 1 48 70 GLU . 25536 1 49 71 GLN . 25536 1 50 72 HIS . 25536 1 51 73 MET . 25536 1 52 74 VAL . 25536 1 53 75 TYR . 25536 1 54 76 CYS . 25536 1 55 77 GLY . 25536 1 56 78 GLY . 25536 1 57 79 ASP . 25536 1 58 80 LEU . 25536 1 59 81 LEU . 25536 1 60 82 GLY . 25536 1 61 83 GLU . 25536 1 62 84 LEU . 25536 1 63 85 LEU . 25536 1 64 86 GLY . 25536 1 65 87 ARG . 25536 1 66 88 GLN . 25536 1 67 89 SER . 25536 1 68 90 PHE . 25536 1 69 91 SER . 25536 1 70 92 VAL . 25536 1 71 93 LYS . 25536 1 72 94 ASP . 25536 1 73 95 PRO . 25536 1 74 96 SER . 25536 1 75 97 PRO . 25536 1 76 98 LEU . 25536 1 77 99 TYR . 25536 1 78 100 ASP . 25536 1 79 101 MET . 25536 1 80 102 LEU . 25536 1 81 103 ARG . 25536 1 82 104 LYS . 25536 1 83 105 ASN . 25536 1 84 106 LEU . 25536 1 85 107 VAL . 25536 1 86 108 THR . 25536 1 87 109 LEU . 25536 1 88 110 ALA . 25536 1 89 111 THR . 25536 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 25536 1 . ILE 2 2 25536 1 . ASN 3 3 25536 1 . GLN 4 4 25536 1 . VAL 5 5 25536 1 . ARG 6 6 25536 1 . PRO 7 7 25536 1 . LYS 8 8 25536 1 . LEU 9 9 25536 1 . PRO 10 10 25536 1 . LEU 11 11 25536 1 . LEU 12 12 25536 1 . LYS 13 13 25536 1 . ILE 14 14 25536 1 . LEU 15 15 25536 1 . HIS 16 16 25536 1 . ALA 17 17 25536 1 . ALA 18 18 25536 1 . GLY 19 19 25536 1 . ALA 20 20 25536 1 . GLN 21 21 25536 1 . GLY 22 22 25536 1 . GLU 23 23 25536 1 . MET 24 24 25536 1 . PHE 25 25 25536 1 . THR 26 26 25536 1 . VAL 27 27 25536 1 . LYS 28 28 25536 1 . GLU 29 29 25536 1 . VAL 30 30 25536 1 . MET 31 31 25536 1 . HIS 32 32 25536 1 . TYR 33 33 25536 1 . LEU 34 34 25536 1 . GLY 35 35 25536 1 . GLN 36 36 25536 1 . TYR 37 37 25536 1 . ILE 38 38 25536 1 . MET 39 39 25536 1 . VAL 40 40 25536 1 . LYS 41 41 25536 1 . GLN 42 42 25536 1 . LEU 43 43 25536 1 . TYR 44 44 25536 1 . ASP 45 45 25536 1 . GLN 46 46 25536 1 . GLN 47 47 25536 1 . GLU 48 48 25536 1 . GLN 49 49 25536 1 . HIS 50 50 25536 1 . MET 51 51 25536 1 . VAL 52 52 25536 1 . TYR 53 53 25536 1 . CYS 54 54 25536 1 . GLY 55 55 25536 1 . GLY 56 56 25536 1 . ASP 57 57 25536 1 . LEU 58 58 25536 1 . LEU 59 59 25536 1 . GLY 60 60 25536 1 . GLU 61 61 25536 1 . LEU 62 62 25536 1 . LEU 63 63 25536 1 . GLY 64 64 25536 1 . ARG 65 65 25536 1 . GLN 66 66 25536 1 . SER 67 67 25536 1 . PHE 68 68 25536 1 . SER 69 69 25536 1 . VAL 70 70 25536 1 . LYS 71 71 25536 1 . ASP 72 72 25536 1 . PRO 73 73 25536 1 . SER 74 74 25536 1 . PRO 75 75 25536 1 . LEU 76 76 25536 1 . TYR 77 77 25536 1 . ASP 78 78 25536 1 . MET 79 79 25536 1 . LEU 80 80 25536 1 . ARG 81 81 25536 1 . LYS 82 82 25536 1 . ASN 83 83 25536 1 . LEU 84 84 25536 1 . VAL 85 85 25536 1 . THR 86 86 25536 1 . LEU 87 87 25536 1 . ALA 88 88 25536 1 . THR 89 89 25536 1 stop_ save_ save_entity_CM7 _Entity.Sf_category entity _Entity.Sf_framecode entity_CM7 _Entity.Entry_ID 25536 _Entity.ID 2 _Entity.BMRB_code CM7 _Entity.Name entity_CM7 _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 CM7 _Entity.Nonpolymer_comp_label $chem_comp_CM7 _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 628.705 _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 ; N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide ; BMRB 25536 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide ; BMRB 25536 2 CM7 'Three letter code' 25536 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 CM7 $chem_comp_CM7 25536 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 25536 _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 . . . . . . . . . . . . . 25536 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 25536 _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) . . . 25536 1 2 2 $entity_CM7 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25536 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CM7 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CM7 _Chem_comp.Entry_ID 25536 _Chem_comp.ID CM7 _Chem_comp.Provenance PDB _Chem_comp.Name ; N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CM7 _Chem_comp.PDB_code CM7 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CM7 _Chem_comp.Number_atoms_all 79 _Chem_comp.Number_atoms_nh 44 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/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 'C32 H35 F3 N4 O4 S' _Chem_comp.Formula_weight 628.705 _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 2VNN _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCc1cn2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(c5)C(F)(F)F SMILES_CANONICAL CACTVS 3.341 25536 CM7 CCc1cn2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(c5)C(F)(F)F SMILES CACTVS 3.341 25536 CM7 CCc1cn2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)C(F)(F)F)O SMILES 'OpenEye OEToolkits' 1.5.0 25536 CM7 CCc1cn2c3c1cc(cc3[N@@](S(=O)(=O)CC2)C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)C(F)(F)F)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25536 CM7 FC(F)(F)c1cccc(c1)CNCC(O)C(NC(=O)c3cc4c2n(cc(c2c3)CC)CCS(=O)(=O)N4C)Cc5ccccc5 SMILES ACDLabs 10.04 25536 CM7 ; InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1 ; InChI InChI 1.03 25536 CM7 MSHYGGHZTGSTOG-LMSSTIIKSA-N InChIKey InChI 1.03 25536 CM7 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide ; 'SYSTEMATIC NAME' ACDLabs 10.04 25536 CM7 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 C01 C01 C01 C01 . C . . N 0 . . . 1 no no . . . . 28.029 . -3.713 . 34.022 . 28.029 -3.713 34.022 1 . 25536 CM7 C02 C02 C02 C02 . C . . N 0 . . . 1 no no . . . . 29.517 . -4.101 . 34.084 . 29.517 -4.101 34.084 2 . 25536 CM7 C03 C03 C03 C03 . C . . N 0 . . . 1 yes no . . . . 30.188 . -3.472 . 35.327 . 30.188 -3.472 35.327 3 . 25536 CM7 C04 C04 C04 C04 . C . . N 0 . . . 1 yes no . . . . 30.703 . -4.196 . 36.476 . 30.703 -4.196 36.476 4 . 25536 CM7 N05 N05 N05 N05 . N . . N 0 . . . 1 yes no . . . . 31.179 . -3.210 . 37.348 . 31.179 -3.210 37.348 5 . 25536 CM7 C06 C06 C06 C06 . C . . N 0 . . . 1 no no . . . . 31.834 . -3.752 . 38.596 . 31.834 -3.752 38.596 6 . 25536 CM7 C07 C07 C07 C07 . C . . N 0 . . . 1 no no . . . . 31.867 . -3.021 . 39.948 . 31.867 -3.021 39.948 7 . 25536 CM7 S08 S08 S08 S08 . S . . N 0 . . . 1 no no . . . . 31.438 . -1.232 . 39.779 . 31.438 -1.232 39.779 8 . 25536 CM7 O09 O09 O09 O09 . O . . N 0 . . . 1 no no . . . . 31.870 . -0.515 . 41.008 . 31.870 -0.515 41.008 9 . 25536 CM7 O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 29.997 . -1.253 . 39.678 . 29.997 -1.253 39.678 10 . 25536 CM7 N11 N11 N11 N11 . N . . N 0 . . . 1 no no . . . . 32.054 . -0.468 . 38.571 . 32.054 -0.468 38.571 11 . 25536 CM7 C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 33.464 . -0.032 . 38.578 . 33.464 -0.032 38.578 12 . 25536 CM7 C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 31.446 . -0.526 . 37.234 . 31.446 -0.526 37.234 13 . 25536 CM7 C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 31.140 . 0.618 . 36.438 . 31.140 0.618 36.438 14 . 25536 CM7 C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 30.506 . 0.427 . 35.195 . 30.506 0.427 35.195 15 . 25536 CM7 C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 30.107 . -0.892 . 34.676 . 30.107 -0.892 34.676 16 . 25536 CM7 C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . 30.409 . -2.059 . 35.523 . 30.409 -2.059 35.523 17 . 25536 CM7 C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 31.059 . -1.873 . 36.773 . 31.059 -1.873 36.773 18 . 25536 CM7 C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 30.272 . 1.693 . 34.430 . 30.272 1.693 34.430 19 . 25536 CM7 O20 O20 O20 O20 . O . . N 0 . . . 1 no no . . . . 31.198 . 2.444 . 34.244 . 31.198 2.444 34.244 20 . 25536 CM7 N21 N21 N21 N21 . N . . N 0 . . . 1 no no . . . . 29.083 . 1.702 . 33.642 . 29.083 1.702 33.642 21 . 25536 CM7 C22 C22 C22 C22 . C . . S 0 . . . 1 no no . . . . 28.893 . 2.629 . 32.537 . 28.893 2.629 32.537 22 . 25536 CM7 C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 28.185 . 1.793 . 31.429 . 28.185 1.793 31.429 23 . 25536 CM7 C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . 28.913 . 0.447 . 31.166 . 28.913 0.447 31.166 24 . 25536 CM7 C25 C25 C25 C25 . C . . N 0 . . . 1 yes no . . . . 30.365 . 0.381 . 31.030 . 30.365 0.381 31.030 25 . 25536 CM7 C26 C26 C26 C26 . C . . N 0 . . . 1 yes no . . . . 30.994 . -0.890 . 30.782 . 30.994 -0.890 30.782 26 . 25536 CM7 C27 C27 C27 C27 . C . . N 0 . . . 1 yes no . . . . 30.157 . -2.092 . 30.666 . 30.157 -2.092 30.666 27 . 25536 CM7 C28 C28 C28 C28 . C . . N 0 . . . 1 yes no . . . . 28.719 . -2.033 . 30.799 . 28.719 -2.033 30.799 28 . 25536 CM7 C29 C29 C29 C29 . C . . N 0 . . . 1 yes no . . . . 28.088 . -0.755 . 31.042 . 28.088 -0.755 31.042 29 . 25536 CM7 C30 C30 C30 C30 . C . . R 0 . . . 1 no no . . . . 27.981 . 3.761 . 33.052 . 27.981 3.761 33.052 30 . 25536 CM7 O31 O31 O31 O31 . O . . N 0 . . . 1 no no . . . . 27.643 . 4.605 . 31.933 . 27.643 4.605 31.933 31 . 25536 CM7 C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . 28.737 . 4.658 . 34.076 . 28.737 4.658 34.076 32 . 25536 CM7 N33 N33 N33 N33 . N . . N 0 . . . 1 no no . . . . 27.831 . 5.788 . 34.449 . 27.831 5.788 34.449 33 . 25536 CM7 C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 28.555 . 6.954 . 35.021 . 28.555 6.954 35.021 34 . 25536 CM7 C35 C35 C35 C35 . C . . N 0 . . . 1 yes no . . . . 29.634 . 7.507 . 34.057 . 29.634 7.507 34.057 35 . 25536 CM7 C36 C36 C36 C36 . C . . N 0 . . . 1 yes no . . . . 31.042 . 7.493 . 34.438 . 31.042 7.493 34.438 36 . 25536 CM7 C37 C37 C37 C37 . C . . N 0 . . . 1 yes no . . . . 32.043 . 8.017 . 33.525 . 32.043 8.017 33.525 37 . 25536 CM7 C38 C38 C38 C38 . C . . N 0 . . . 1 yes no . . . . 31.645 . 8.572 . 32.239 . 31.645 8.572 32.239 38 . 25536 CM7 C39 C39 C39 C39 . C . . N 0 . . . 1 yes no . . . . 30.248 . 8.569 . 31.865 . 30.248 8.569 31.865 39 . 25536 CM7 C40 C40 C40 C40 . C . . N 0 . . . 1 yes no . . . . 29.239 . 8.048 . 32.767 . 29.239 8.048 32.767 40 . 25536 CM7 C41 C41 C41 C41 . C . . N 0 . . . 1 no no . . . . 29.793 . 9.130 . 30.518 . 29.793 9.130 30.518 41 . 25536 CM7 F42 F42 F42 F42 . F . . N 0 . . . 1 no no . . . . 28.777 . 10.005 . 30.668 . 28.777 10.005 30.668 42 . 25536 CM7 F43 F43 F43 F43 . F . . N 0 . . . 1 no no . . . . 29.342 . 8.114 . 29.759 . 29.342 8.114 29.759 43 . 25536 CM7 F44 F44 F44 F44 . F . . N 0 . . . 1 no no . . . . 30.814 . 9.748 . 29.891 . 30.814 9.748 29.891 44 . 25536 CM7 H011 H011 H011 1H01 . H . . N 0 . . . 0 no no . . . . 27.631 . -3.620 . 35.043 . 27.631 -3.620 35.043 45 . 25536 CM7 H012 H012 H012 2H01 . H . . N 0 . . . 0 no no . . . . 27.922 . -2.751 . 33.499 . 27.923 -2.751 33.499 46 . 25536 CM7 H013 H013 H013 3H01 . H . . N 0 . . . 0 no no . . . . 27.470 . -4.490 . 33.480 . 27.470 -4.490 33.480 47 . 25536 CM7 H021 H021 H021 1H02 . H . . N 0 . . . 0 no no . . . . 29.602 . -5.196 . 34.143 . 29.602 -5.196 34.143 48 . 25536 CM7 H022 H022 H022 2H02 . H . . N 0 . . . 0 no no . . . . 30.021 . -3.729 . 33.180 . 30.021 -3.729 33.180 49 . 25536 CM7 H04 H04 H04 H04 . H . . N 0 . . . 1 no no . . . . 30.716 . -5.266 . 36.625 . 30.716 -5.266 36.625 50 . 25536 CM7 H061 H061 H061 1H06 . H . . N 0 . . . 0 no no . . . . 31.308 . -4.696 . 38.801 . 31.308 -4.696 38.801 51 . 25536 CM7 H062 H062 H062 2H06 . H . . N 0 . . . 0 no no . . . . 32.896 . -3.723 . 38.311 . 32.896 -3.723 38.311 52 . 25536 CM7 H071 H071 H071 1H07 . H . . N 0 . . . 0 no no . . . . 31.138 . -3.495 . 40.622 . 31.138 -3.495 40.622 53 . 25536 CM7 H072 H072 H072 2H07 . H . . N 0 . . . 0 no no . . . . 32.889 . -3.090 . 40.348 . 32.889 -3.090 40.348 54 . 25536 CM7 H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . 33.820 . 0.076 . 37.543 . 33.820 0.076 37.543 55 . 25536 CM7 H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . 33.546 . 0.934 . 39.097 . 33.546 0.934 39.097 56 . 25536 CM7 H123 H123 H123 3H12 . H . . N 0 . . . 0 no no . . . . 34.077 . -0.782 . 39.099 . 34.077 -0.782 39.099 57 . 25536 CM7 H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 31.390 . 1.611 . 36.782 . 31.390 1.611 36.782 58 . 25536 CM7 H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 29.616 . -0.999 . 33.720 . 29.616 -0.999 33.720 59 . 25536 CM7 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 28.356 . 1.050 . 33.856 . 28.356 1.050 33.856 60 . 25536 CM7 H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 29.821 . 3.075 . 32.149 . 29.821 3.075 32.149 61 . 25536 CM7 H231 H231 H231 1H23 . H . . N 0 . . . 0 no no . . . . 27.156 . 1.579 . 31.753 . 27.156 1.579 31.753 62 . 25536 CM7 H232 H232 H232 2H23 . H . . N 0 . . . 0 no no . . . . 28.199 . 2.378 . 30.497 . 28.199 2.378 30.497 63 . 25536 CM7 H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 27.096 . 3.312 . 33.527 . 27.096 3.312 33.527 64 . 25536 CM7 H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 30.962 . 1.277 . 31.115 . 30.962 1.277 31.115 65 . 25536 CM7 H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 27.014 . -0.688 . 31.131 . 27.014 -0.688 31.132 66 . 25536 CM7 H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . 32.067 . -0.959 . 30.683 . 32.067 -0.959 30.683 67 . 25536 CM7 H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 30.629 . -3.045 . 30.476 . 30.629 -3.045 30.476 68 . 25536 CM7 H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 28.124 . -2.931 . 30.718 . 28.124 -2.931 30.718 69 . 25536 CM7 H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 27.569 . 5.506 . 32.226 . 27.569 5.506 32.226 70 . 25536 CM7 H321 H321 H321 1H32 . H . . N 0 . . . 0 no no . . . . 28.997 . 4.072 . 34.970 . 28.997 4.073 34.970 71 . 25536 CM7 H322 H322 H322 2H32 . H . . N 0 . . . 0 no no . . . . 29.669 . 5.042 . 33.635 . 29.669 5.043 33.635 72 . 25536 CM7 H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 27.352 . 6.090 . 33.625 . 27.352 6.090 33.625 73 . 25536 CM7 H341 H341 H341 1H34 . H . . N 0 . . . 0 no no . . . . 27.826 . 7.752 . 35.225 . 27.826 7.752 35.225 74 . 25536 CM7 H342 H342 H342 2H34 . H . . N 0 . . . 0 no no . . . . 29.061 . 6.620 . 35.939 . 29.061 6.620 35.939 75 . 25536 CM7 H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 31.340 . 7.094 . 35.397 . 31.340 7.094 35.396 76 . 25536 CM7 H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . 28.198 . 8.062 . 32.481 . 28.198 8.062 32.481 77 . 25536 CM7 H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . 33.087 . 7.995 . 33.801 . 33.087 7.995 33.801 78 . 25536 CM7 H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . 32.387 . 8.982 . 31.570 . 32.387 8.983 31.570 79 . 25536 CM7 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C01 C02 no N 1 . 25536 CM7 2 . SING C02 C03 no N 2 . 25536 CM7 3 . DOUB C03 C04 yes N 3 . 25536 CM7 4 . SING C03 C17 yes N 4 . 25536 CM7 5 . SING C04 N05 yes N 5 . 25536 CM7 6 . SING N05 C06 no N 6 . 25536 CM7 7 . SING N05 C18 yes N 7 . 25536 CM7 8 . SING C06 C07 no N 8 . 25536 CM7 9 . SING C07 S08 no N 9 . 25536 CM7 10 . DOUB S08 O09 no N 10 . 25536 CM7 11 . DOUB S08 O10 no N 11 . 25536 CM7 12 . SING S08 N11 no N 12 . 25536 CM7 13 . SING N11 C12 no N 13 . 25536 CM7 14 . SING N11 C13 no N 14 . 25536 CM7 15 . SING C13 C14 yes N 15 . 25536 CM7 16 . DOUB C13 C18 yes N 16 . 25536 CM7 17 . DOUB C14 C15 yes N 17 . 25536 CM7 18 . SING C15 C16 yes N 18 . 25536 CM7 19 . SING C15 C19 no N 19 . 25536 CM7 20 . DOUB C16 C17 yes N 20 . 25536 CM7 21 . SING C17 C18 yes N 21 . 25536 CM7 22 . DOUB C19 O20 no N 22 . 25536 CM7 23 . SING C19 N21 no N 23 . 25536 CM7 24 . SING N21 C22 no N 24 . 25536 CM7 25 . SING C22 C23 no N 25 . 25536 CM7 26 . SING C22 C30 no N 26 . 25536 CM7 27 . SING C23 C24 no N 27 . 25536 CM7 28 . SING C24 C25 yes N 28 . 25536 CM7 29 . DOUB C24 C29 yes N 29 . 25536 CM7 30 . DOUB C25 C26 yes N 30 . 25536 CM7 31 . SING C26 C27 yes N 31 . 25536 CM7 32 . DOUB C27 C28 yes N 32 . 25536 CM7 33 . SING C28 C29 yes N 33 . 25536 CM7 34 . SING C30 O31 no N 34 . 25536 CM7 35 . SING C30 C32 no N 35 . 25536 CM7 36 . SING C32 N33 no N 36 . 25536 CM7 37 . SING N33 C34 no N 37 . 25536 CM7 38 . SING C34 C35 no N 38 . 25536 CM7 39 . SING C35 C36 yes N 39 . 25536 CM7 40 . DOUB C35 C40 yes N 40 . 25536 CM7 41 . DOUB C36 C37 yes N 41 . 25536 CM7 42 . SING C37 C38 yes N 42 . 25536 CM7 43 . DOUB C38 C39 yes N 43 . 25536 CM7 44 . SING C39 C40 yes N 44 . 25536 CM7 45 . SING C39 C41 no N 45 . 25536 CM7 46 . SING C41 F42 no N 46 . 25536 CM7 47 . SING C41 F43 no N 47 . 25536 CM7 48 . SING C41 F44 no N 48 . 25536 CM7 49 . SING C01 H011 no N 49 . 25536 CM7 50 . SING C01 H012 no N 50 . 25536 CM7 51 . SING C01 H013 no N 51 . 25536 CM7 52 . SING C02 H021 no N 52 . 25536 CM7 53 . SING C02 H022 no N 53 . 25536 CM7 54 . SING C04 H04 no N 54 . 25536 CM7 55 . SING C06 H061 no N 55 . 25536 CM7 56 . SING C06 H062 no N 56 . 25536 CM7 57 . SING C07 H071 no N 57 . 25536 CM7 58 . SING C07 H072 no N 58 . 25536 CM7 59 . SING C12 H121 no N 59 . 25536 CM7 60 . SING C12 H122 no N 60 . 25536 CM7 61 . SING C12 H123 no N 61 . 25536 CM7 62 . SING C14 H14 no N 62 . 25536 CM7 63 . SING C16 H16 no N 63 . 25536 CM7 64 . SING N21 H21 no N 64 . 25536 CM7 65 . SING C22 H22 no N 65 . 25536 CM7 66 . SING C23 H231 no N 66 . 25536 CM7 67 . SING C23 H232 no N 67 . 25536 CM7 68 . SING C30 H30 no N 68 . 25536 CM7 69 . SING C25 H25 no N 69 . 25536 CM7 70 . SING C29 H29 no N 70 . 25536 CM7 71 . SING C26 H26 no N 71 . 25536 CM7 72 . SING C27 H27 no N 72 . 25536 CM7 73 . SING C28 H28 no N 73 . 25536 CM7 74 . SING O31 H31 no N 74 . 25536 CM7 75 . SING C32 H321 no N 75 . 25536 CM7 76 . SING C32 H322 no N 76 . 25536 CM7 77 . SING N33 H33 no N 77 . 25536 CM7 78 . SING C34 H341 no N 78 . 25536 CM7 79 . SING C34 H342 no N 79 . 25536 CM7 80 . SING C36 H36 no N 80 . 25536 CM7 81 . SING C40 H40 no N 81 . 25536 CM7 82 . SING C37 H37 no N 82 . 25536 CM7 83 . SING C38 H38 no N 83 . 25536 CM7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25536 _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 . . . . 25536 1 2 entity_2 'natural abundance' . . 2 $entity_CM7 . . 0.6 . . mM . . . . 25536 1 3 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 25536 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 25536 _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 25536 1 pH 6.5 . pH 25536 1 pressure 1 . atm 25536 1 temperature 298 . K 25536 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25536 _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' . . 25536 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25536 1 processing 25536 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25536 _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' . . 25536 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25536 2 'peak picking' 25536 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25536 _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' . . 25536 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25536 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 25536 _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 25536 _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 25536 _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 . . . 25536 1 2 spectrometer_2 Bruker Avance . 800 . . . 25536 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 25536 _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 . . . . . . . . . . . . . . . . 25536 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25536 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25536 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25536 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25536 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25536 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25536 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25536 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25536 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25536 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25536 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25536 1 13 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25536 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 25536 _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 . . . . . . . . . 25536 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 25536 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25536 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 25536 _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' . . . 25536 1 2 '2D 1H-13C HSQC' . . . 25536 1 3 '2D 1H-13C HSQC aromatic' . . . 25536 1 4 '3D HNCA' . . . 25536 1 5 '3D HNCACB' . . . 25536 1 6 '3D CBCA(CO)NH' . . . 25536 1 7 '3D C(CO)NH' . . . 25536 1 8 '3D HNCO' . . . 25536 1 9 '3D HCCH-TOCSY' . . . 25536 1 10 '3D 1H-15N NOESY' . . . 25536 1 11 '3D 1H-13C NOESY aliphatic' . . . 25536 1 12 '3D 1H-13C NOESY aromatic' . . . 25536 1 13 '3D HN(CA)CO' . . . 25536 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 25536 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 8.505 0.02 . 1 . . . A 23 GLN H1 . 25536 1 2 . 1 1 1 1 GLN HA H 1 4.313 0.02 . 1 . . . A 23 GLN HA . 25536 1 3 . 1 1 1 1 GLN HB2 H 1 2.046 0.02 . 2 . . . A 23 GLN HB2 . 25536 1 4 . 1 1 1 1 GLN HB3 H 1 1.911 0.02 . 2 . . . A 23 GLN HB3 . 25536 1 5 . 1 1 1 1 GLN HG2 H 1 2.282 0.02 . 1 . . . A 23 GLN HG2 . 25536 1 6 . 1 1 1 1 GLN HG3 H 1 2.282 0.02 . 1 . . . A 23 GLN HG3 . 25536 1 7 . 1 1 1 1 GLN C C 13 175.792 0.3 . 1 . . . A 23 GLN C . 25536 1 8 . 1 1 1 1 GLN CA C 13 56.257 0.3 . 1 . . . A 23 GLN CA . 25536 1 9 . 1 1 1 1 GLN CB C 13 29.689 0.3 . 1 . . . A 23 GLN CB . 25536 1 10 . 1 1 1 1 GLN CG C 13 34.208 0.3 . 1 . . . A 23 GLN CG . 25536 1 11 . 1 1 1 1 GLN N N 15 121.638 0.3 . 1 . . . A 23 GLN N . 25536 1 12 . 1 1 2 2 ILE H H 1 8.119 0.02 . 1 . . . A 24 ILE H . 25536 1 13 . 1 1 2 2 ILE HA H 1 4.147 0.02 . 1 . . . A 24 ILE HA . 25536 1 14 . 1 1 2 2 ILE HB H 1 1.795 0.02 . 1 . . . A 24 ILE HB . 25536 1 15 . 1 1 2 2 ILE HG12 H 1 1.384 0.02 . 2 . . . A 24 ILE HG12 . 25536 1 16 . 1 1 2 2 ILE HG13 H 1 1.111 0.02 . 2 . . . A 24 ILE HG13 . 25536 1 17 . 1 1 2 2 ILE HG21 H 1 0.857 0.02 . 1 . . . A 24 ILE HG21 . 25536 1 18 . 1 1 2 2 ILE HG22 H 1 0.857 0.02 . 1 . . . A 24 ILE HG22 . 25536 1 19 . 1 1 2 2 ILE HG23 H 1 0.857 0.02 . 1 . . . A 24 ILE HG23 . 25536 1 20 . 1 1 2 2 ILE HD11 H 1 0.79 0.02 . 1 . . . A 24 ILE HD11 . 25536 1 21 . 1 1 2 2 ILE HD12 H 1 0.79 0.02 . 1 . . . A 24 ILE HD12 . 25536 1 22 . 1 1 2 2 ILE HD13 H 1 0.79 0.02 . 1 . . . A 24 ILE HD13 . 25536 1 23 . 1 1 2 2 ILE C C 13 175.65 0.3 . 1 . . . A 24 ILE C . 25536 1 24 . 1 1 2 2 ILE CA C 13 61.342 0.3 . 1 . . . A 24 ILE CA . 25536 1 25 . 1 1 2 2 ILE CB C 13 39.067 0.3 . 1 . . . A 24 ILE CB . 25536 1 26 . 1 1 2 2 ILE CG1 C 13 27.487 0.3 . 1 . . . A 24 ILE CG1 . 25536 1 27 . 1 1 2 2 ILE CG2 C 13 18.004 0.3 . 1 . . . A 24 ILE CG2 . 25536 1 28 . 1 1 2 2 ILE CD1 C 13 13.336 0.3 . 1 . . . A 24 ILE CD1 . 25536 1 29 . 1 1 2 2 ILE N N 15 120.668 0.3 . 1 . . . A 24 ILE N . 25536 1 30 . 1 1 3 3 ASN H H 1 8.446 0.02 . 1 . . . A 25 ASN H . 25536 1 31 . 1 1 3 3 ASN HA H 1 4.704 0.02 . 1 . . . A 25 ASN HA . 25536 1 32 . 1 1 3 3 ASN HB2 H 1 2.781 0.02 . 2 . . . A 25 ASN HB2 . 25536 1 33 . 1 1 3 3 ASN HB3 H 1 2.726 0.02 . 2 . . . A 25 ASN HB3 . 25536 1 34 . 1 1 3 3 ASN HD21 H 1 7.523 0.02 . 1 . . . A 25 ASN HD21 . 25536 1 35 . 1 1 3 3 ASN HD22 H 1 6.866 0.02 . 1 . . . A 25 ASN HD22 . 25536 1 36 . 1 1 3 3 ASN C C 13 174.775 0.3 . 1 . . . A 25 ASN C . 25536 1 37 . 1 1 3 3 ASN CA C 13 53.73 0.3 . 1 . . . A 25 ASN CA . 25536 1 38 . 1 1 3 3 ASN CB C 13 39.406 0.3 . 1 . . . A 25 ASN CB . 25536 1 39 . 1 1 3 3 ASN N N 15 122.032 0.3 . 1 . . . A 25 ASN N . 25536 1 40 . 1 1 3 3 ASN ND2 N 15 112.02 0.3 . 1 . . . A 25 ASN ND2 . 25536 1 41 . 1 1 4 4 GLN H H 1 8.215 0.02 . 1 . . . A 26 GLN H . 25536 1 42 . 1 1 4 4 GLN HA H 1 4.587 0.02 . 1 . . . A 26 GLN HA . 25536 1 43 . 1 1 4 4 GLN HB2 H 1 1.878 0.02 . 2 . . . A 26 GLN HB2 . 25536 1 44 . 1 1 4 4 GLN HB3 H 1 1.835 0.02 . 2 . . . A 26 GLN HB3 . 25536 1 45 . 1 1 4 4 GLN HG2 H 1 2.235 0.02 . 2 . . . A 26 GLN HG2 . 25536 1 46 . 1 1 4 4 GLN HG3 H 1 2.002 0.02 . 2 . . . A 26 GLN HG3 . 25536 1 47 . 1 1 4 4 GLN HE21 H 1 7.25 0.02 . 1 . . . A 26 GLN HE21 . 25536 1 48 . 1 1 4 4 GLN HE22 H 1 6.619 0.02 . 1 . . . A 26 GLN HE22 . 25536 1 49 . 1 1 4 4 GLN C C 13 175.291 0.3 . 1 . . . A 26 GLN C . 25536 1 50 . 1 1 4 4 GLN CA C 13 55.702 0.3 . 1 . . . A 26 GLN CA . 25536 1 51 . 1 1 4 4 GLN CB C 13 32.258 0.3 . 1 . . . A 26 GLN CB . 25536 1 52 . 1 1 4 4 GLN CG C 13 35.045 0.3 . 1 . . . A 26 GLN CG . 25536 1 53 . 1 1 4 4 GLN N N 15 118.655 0.3 . 1 . . . A 26 GLN N . 25536 1 54 . 1 1 4 4 GLN NE2 N 15 110.702 0.3 . 1 . . . A 26 GLN NE2 . 25536 1 55 . 1 1 5 5 VAL H H 1 9.417 0.02 . 1 . . . A 27 VAL H . 25536 1 56 . 1 1 5 5 VAL HA H 1 4.867 0.02 . 1 . . . A 27 VAL HA . 25536 1 57 . 1 1 5 5 VAL HB H 1 1.824 0.02 . 1 . . . A 27 VAL HB . 25536 1 58 . 1 1 5 5 VAL HG11 H 1 0.765 0.02 . 2 . . . A 27 VAL HG11 . 25536 1 59 . 1 1 5 5 VAL HG12 H 1 0.765 0.02 . 2 . . . A 27 VAL HG12 . 25536 1 60 . 1 1 5 5 VAL HG13 H 1 0.765 0.02 . 2 . . . A 27 VAL HG13 . 25536 1 61 . 1 1 5 5 VAL HG21 H 1 0.706 0.02 . 2 . . . A 27 VAL HG21 . 25536 1 62 . 1 1 5 5 VAL HG22 H 1 0.706 0.02 . 2 . . . A 27 VAL HG22 . 25536 1 63 . 1 1 5 5 VAL HG23 H 1 0.706 0.02 . 2 . . . A 27 VAL HG23 . 25536 1 64 . 1 1 5 5 VAL C C 13 173.9 0.3 . 1 . . . A 27 VAL C . 25536 1 65 . 1 1 5 5 VAL CA C 13 59.116 0.3 . 1 . . . A 27 VAL CA . 25536 1 66 . 1 1 5 5 VAL CB C 13 36.104 0.3 . 1 . . . A 27 VAL CB . 25536 1 67 . 1 1 5 5 VAL CG1 C 13 22.582 0.3 . 1 . . . A 27 VAL CG1 . 25536 1 68 . 1 1 5 5 VAL CG2 C 13 19.471 0.3 . 1 . . . A 27 VAL CG2 . 25536 1 69 . 1 1 5 5 VAL N N 15 113.749 0.3 . 1 . . . A 27 VAL N . 25536 1 70 . 1 1 6 6 ARG H H 1 8.901 0.02 . 1 . . . A 28 ARG H . 25536 1 71 . 1 1 6 6 ARG HA H 1 5.457 0.02 . 1 . . . A 28 ARG HA . 25536 1 72 . 1 1 6 6 ARG HB2 H 1 1.857 0.02 . 2 . . . A 28 ARG HB2 . 25536 1 73 . 1 1 6 6 ARG HB3 H 1 1.571 0.02 . 2 . . . A 28 ARG HB3 . 25536 1 74 . 1 1 6 6 ARG HG2 H 1 1.669 0.02 . 2 . . . A 28 ARG HG2 . 25536 1 75 . 1 1 6 6 ARG HG3 H 1 1.437 0.02 . 2 . . . A 28 ARG HG3 . 25536 1 76 . 1 1 6 6 ARG HD2 H 1 3.106 0.02 . 1 . . . A 28 ARG HD2 . 25536 1 77 . 1 1 6 6 ARG HD3 H 1 3.106 0.02 . 1 . . . A 28 ARG HD3 . 25536 1 78 . 1 1 6 6 ARG HE H 1 7.194 0.02 . 1 . . . A 28 ARG HE . 25536 1 79 . 1 1 6 6 ARG C C 13 175.09 0.3 . 1 . . . A 28 ARG C . 25536 1 80 . 1 1 6 6 ARG CA C 13 52.571 0.3 . 1 . . . A 28 ARG CA . 25536 1 81 . 1 1 6 6 ARG CB C 13 33.674 0.3 . 1 . . . A 28 ARG CB . 25536 1 82 . 1 1 6 6 ARG CG C 13 27.835 0.3 . 1 . . . A 28 ARG CG . 25536 1 83 . 1 1 6 6 ARG CD C 13 43.906 0.3 . 1 . . . A 28 ARG CD . 25536 1 84 . 1 1 6 6 ARG N N 15 121.515 0.3 . 1 . . . A 28 ARG N . 25536 1 85 . 1 1 7 7 PRO HA H 1 4.995 0.02 . 1 . . . A 29 PRO HA . 25536 1 86 . 1 1 7 7 PRO HB2 H 1 1.685 0.02 . 1 . . . A 29 PRO HB2 . 25536 1 87 . 1 1 7 7 PRO HB3 H 1 1.685 0.02 . 1 . . . A 29 PRO HB3 . 25536 1 88 . 1 1 7 7 PRO HG2 H 1 1.805 0.02 . 2 . . . A 29 PRO HG2 . 25536 1 89 . 1 1 7 7 PRO HG3 H 1 1.386 0.02 . 2 . . . A 29 PRO HG3 . 25536 1 90 . 1 1 7 7 PRO HD2 H 1 4.126 0.02 . 2 . . . A 29 PRO HD2 . 25536 1 91 . 1 1 7 7 PRO HD3 H 1 4.006 0.02 . 2 . . . A 29 PRO HD3 . 25536 1 92 . 1 1 7 7 PRO CA C 13 62.052 0.3 . 1 . . . A 29 PRO CA . 25536 1 93 . 1 1 7 7 PRO CB C 13 32.261 0.3 . 1 . . . A 29 PRO CB . 25536 1 94 . 1 1 7 7 PRO CG C 13 28.392 0.3 . 1 . . . A 29 PRO CG . 25536 1 95 . 1 1 7 7 PRO CD C 13 51.814 0.3 . 1 . . . A 29 PRO CD . 25536 1 96 . 1 1 8 8 LYS H H 1 8.476 0.02 . 1 . . . A 30 LYS H . 25536 1 97 . 1 1 8 8 LYS HA H 1 4.201 0.02 . 1 . . . A 30 LYS HA . 25536 1 98 . 1 1 8 8 LYS HB2 H 1 2.009 0.02 . 2 . . . A 30 LYS HB2 . 25536 1 99 . 1 1 8 8 LYS HB3 H 1 1.868 0.02 . 2 . . . A 30 LYS HB3 . 25536 1 100 . 1 1 8 8 LYS HG2 H 1 1.427 0.02 . 2 . . . A 30 LYS HG2 . 25536 1 101 . 1 1 8 8 LYS HG3 H 1 1.315 0.02 . 2 . . . A 30 LYS HG3 . 25536 1 102 . 1 1 8 8 LYS HD2 H 1 1.73 0.02 . 1 . . . A 30 LYS HD2 . 25536 1 103 . 1 1 8 8 LYS HD3 H 1 1.73 0.02 . 1 . . . A 30 LYS HD3 . 25536 1 104 . 1 1 8 8 LYS HE2 H 1 2.739 0.02 . 1 . . . A 30 LYS HE2 . 25536 1 105 . 1 1 8 8 LYS HE3 H 1 2.739 0.02 . 1 . . . A 30 LYS HE3 . 25536 1 106 . 1 1 8 8 LYS C C 13 177.557 0.3 . 1 . . . A 30 LYS C . 25536 1 107 . 1 1 8 8 LYS CA C 13 57.722 0.3 . 1 . . . A 30 LYS CA . 25536 1 108 . 1 1 8 8 LYS CB C 13 33.995 0.3 . 1 . . . A 30 LYS CB . 25536 1 109 . 1 1 8 8 LYS CG C 13 27.695 0.3 . 1 . . . A 30 LYS CG . 25536 1 110 . 1 1 8 8 LYS CD C 13 30.177 0.3 . 1 . . . A 30 LYS CD . 25536 1 111 . 1 1 8 8 LYS CE C 13 42.598 0.3 . 1 . . . A 30 LYS CE . 25536 1 112 . 1 1 8 8 LYS N N 15 121.291 0.3 . 1 . . . A 30 LYS N . 25536 1 113 . 1 1 9 9 LEU H H 1 8.584 0.02 . 1 . . . A 31 LEU H . 25536 1 114 . 1 1 9 9 LEU HA H 1 4.055 0.02 . 1 . . . A 31 LEU HA . 25536 1 115 . 1 1 9 9 LEU HB2 H 1 1.705 0.02 . 2 . . . A 31 LEU HB2 . 25536 1 116 . 1 1 9 9 LEU HB3 H 1 1.663 0.02 . 2 . . . A 31 LEU HB3 . 25536 1 117 . 1 1 9 9 LEU HG H 1 1.598 0.02 . 1 . . . A 31 LEU HG . 25536 1 118 . 1 1 9 9 LEU HD11 H 1 0.89 0.02 . 1 . . . A 31 LEU HD11 . 25536 1 119 . 1 1 9 9 LEU HD12 H 1 0.89 0.02 . 1 . . . A 31 LEU HD12 . 25536 1 120 . 1 1 9 9 LEU HD13 H 1 0.89 0.02 . 1 . . . A 31 LEU HD13 . 25536 1 121 . 1 1 9 9 LEU HD21 H 1 0.89 0.02 . 1 . . . A 31 LEU HD21 . 25536 1 122 . 1 1 9 9 LEU HD22 H 1 0.89 0.02 . 1 . . . A 31 LEU HD22 . 25536 1 123 . 1 1 9 9 LEU HD23 H 1 0.89 0.02 . 1 . . . A 31 LEU HD23 . 25536 1 124 . 1 1 9 9 LEU C C 13 174.261 0.3 . 1 . . . A 31 LEU C . 25536 1 125 . 1 1 9 9 LEU CA C 13 60.196 0.3 . 1 . . . A 31 LEU CA . 25536 1 126 . 1 1 9 9 LEU CB C 13 39.85 0.3 . 1 . . . A 31 LEU CB . 25536 1 127 . 1 1 9 9 LEU CG C 13 27.405 0.3 . 1 . . . A 31 LEU CG . 25536 1 128 . 1 1 9 9 LEU CD1 C 13 24.448 0.3 . 1 . . . A 31 LEU CD1 . 25536 1 129 . 1 1 9 9 LEU N N 15 121.578 0.3 . 1 . . . A 31 LEU N . 25536 1 130 . 1 1 10 10 PRO HA H 1 4.133 0.02 . 1 . . . A 32 PRO HA . 25536 1 131 . 1 1 10 10 PRO HB2 H 1 2.246 0.02 . 2 . . . A 32 PRO HB2 . 25536 1 132 . 1 1 10 10 PRO HB3 H 1 1.617 0.02 . 2 . . . A 32 PRO HB3 . 25536 1 133 . 1 1 10 10 PRO HG2 H 1 1.96 0.02 . 2 . . . A 32 PRO HG2 . 25536 1 134 . 1 1 10 10 PRO HG3 H 1 1.904 0.02 . 2 . . . A 32 PRO HG3 . 25536 1 135 . 1 1 10 10 PRO HD2 H 1 3.714 0.02 . 2 . . . A 32 PRO HD2 . 25536 1 136 . 1 1 10 10 PRO HD3 H 1 3.436 0.02 . 2 . . . A 32 PRO HD3 . 25536 1 137 . 1 1 10 10 PRO CA C 13 66.578 0.3 . 1 . . . A 32 PRO CA . 25536 1 138 . 1 1 10 10 PRO CB C 13 31.477 0.3 . 1 . . . A 32 PRO CB . 25536 1 139 . 1 1 10 10 PRO CG C 13 28.876 0.3 . 1 . . . A 32 PRO CG . 25536 1 140 . 1 1 10 10 PRO CD C 13 50.007 0.3 . 1 . . . A 32 PRO CD . 25536 1 141 . 1 1 11 11 LEU H H 1 6.605 0.02 . 1 . . . A 33 LEU H . 25536 1 142 . 1 1 11 11 LEU HA H 1 3.975 0.02 . 1 . . . A 33 LEU HA . 25536 1 143 . 1 1 11 11 LEU HB2 H 1 1.809 0.02 . 2 . . . A 33 LEU HB2 . 25536 1 144 . 1 1 11 11 LEU HB3 H 1 1.084 0.02 . 2 . . . A 33 LEU HB3 . 25536 1 145 . 1 1 11 11 LEU HG H 1 1.226 0.02 . 1 . . . A 33 LEU HG . 25536 1 146 . 1 1 11 11 LEU HD11 H 1 0.683 0.02 . 2 . . . A 33 LEU HD11 . 25536 1 147 . 1 1 11 11 LEU HD12 H 1 0.683 0.02 . 2 . . . A 33 LEU HD12 . 25536 1 148 . 1 1 11 11 LEU HD13 H 1 0.683 0.02 . 2 . . . A 33 LEU HD13 . 25536 1 149 . 1 1 11 11 LEU HD21 H 1 0.657 0.02 . 2 . . . A 33 LEU HD21 . 25536 1 150 . 1 1 11 11 LEU HD22 H 1 0.657 0.02 . 2 . . . A 33 LEU HD22 . 25536 1 151 . 1 1 11 11 LEU HD23 H 1 0.657 0.02 . 2 . . . A 33 LEU HD23 . 25536 1 152 . 1 1 11 11 LEU C C 13 177.726 0.3 . 1 . . . A 33 LEU C . 25536 1 153 . 1 1 11 11 LEU CA C 13 56.14 0.3 . 1 . . . A 33 LEU CA . 25536 1 154 . 1 1 11 11 LEU CB C 13 41.847 0.3 . 1 . . . A 33 LEU CB . 25536 1 155 . 1 1 11 11 LEU CG C 13 27.681 0.3 . 1 . . . A 33 LEU CG . 25536 1 156 . 1 1 11 11 LEU CD1 C 13 27.644 0.3 . 1 . . . A 33 LEU CD1 . 25536 1 157 . 1 1 11 11 LEU CD2 C 13 23.118 0.3 . 1 . . . A 33 LEU CD2 . 25536 1 158 . 1 1 11 11 LEU N N 15 113.19 0.3 . 1 . . . A 33 LEU N . 25536 1 159 . 1 1 12 12 LEU H H 1 8.399 0.02 . 1 . . . A 34 LEU H . 25536 1 160 . 1 1 12 12 LEU HA H 1 3.382 0.02 . 1 . . . A 34 LEU HA . 25536 1 161 . 1 1 12 12 LEU HB2 H 1 1.689 0.02 . 2 . . . A 34 LEU HB2 . 25536 1 162 . 1 1 12 12 LEU HB3 H 1 1.176 0.02 . 2 . . . A 34 LEU HB3 . 25536 1 163 . 1 1 12 12 LEU HG H 1 1.601 0.02 . 1 . . . A 34 LEU HG . 25536 1 164 . 1 1 12 12 LEU HD11 H 1 0.871 0.02 . 2 . . . A 34 LEU HD11 . 25536 1 165 . 1 1 12 12 LEU HD12 H 1 0.871 0.02 . 2 . . . A 34 LEU HD12 . 25536 1 166 . 1 1 12 12 LEU HD13 H 1 0.871 0.02 . 2 . . . A 34 LEU HD13 . 25536 1 167 . 1 1 12 12 LEU HD21 H 1 0.827 0.02 . 2 . . . A 34 LEU HD21 . 25536 1 168 . 1 1 12 12 LEU HD22 H 1 0.827 0.02 . 2 . . . A 34 LEU HD22 . 25536 1 169 . 1 1 12 12 LEU HD23 H 1 0.827 0.02 . 2 . . . A 34 LEU HD23 . 25536 1 170 . 1 1 12 12 LEU C C 13 177.321 0.3 . 1 . . . A 34 LEU C . 25536 1 171 . 1 1 12 12 LEU CA C 13 58.237 0.3 . 1 . . . A 34 LEU CA . 25536 1 172 . 1 1 12 12 LEU CB C 13 41.911 0.3 . 1 . . . A 34 LEU CB . 25536 1 173 . 1 1 12 12 LEU CG C 13 26.712 0.3 . 1 . . . A 34 LEU CG . 25536 1 174 . 1 1 12 12 LEU CD1 C 13 24.274 0.3 . 1 . . . A 34 LEU CD1 . 25536 1 175 . 1 1 12 12 LEU CD2 C 13 25.64 0.3 . 1 . . . A 34 LEU CD2 . 25536 1 176 . 1 1 12 12 LEU N N 15 121.683 0.3 . 1 . . . A 34 LEU N . 25536 1 177 . 1 1 13 13 LYS H H 1 7.94 0.02 . 1 . . . A 35 LYS H . 25536 1 178 . 1 1 13 13 LYS HA H 1 3.793 0.02 . 1 . . . A 35 LYS HA . 25536 1 179 . 1 1 13 13 LYS HB2 H 1 1.761 0.02 . 2 . . . A 35 LYS HB2 . 25536 1 180 . 1 1 13 13 LYS HB3 H 1 1.702 0.02 . 2 . . . A 35 LYS HB3 . 25536 1 181 . 1 1 13 13 LYS HG2 H 1 1.317 0.02 . 1 . . . A 35 LYS HG2 . 25536 1 182 . 1 1 13 13 LYS HG3 H 1 1.317 0.02 . 1 . . . A 35 LYS HG3 . 25536 1 183 . 1 1 13 13 LYS HD2 H 1 1.55 0.02 . 1 . . . A 35 LYS HD2 . 25536 1 184 . 1 1 13 13 LYS HD3 H 1 1.55 0.02 . 1 . . . A 35 LYS HD3 . 25536 1 185 . 1 1 13 13 LYS HE2 H 1 2.834 0.02 . 1 . . . A 35 LYS HE2 . 25536 1 186 . 1 1 13 13 LYS HE3 H 1 2.834 0.02 . 1 . . . A 35 LYS HE3 . 25536 1 187 . 1 1 13 13 LYS C C 13 180.207 0.3 . 1 . . . A 35 LYS C . 25536 1 188 . 1 1 13 13 LYS CA C 13 60.071 0.3 . 1 . . . A 35 LYS CA . 25536 1 189 . 1 1 13 13 LYS CB C 13 32.469 0.3 . 1 . . . A 35 LYS CB . 25536 1 190 . 1 1 13 13 LYS CG C 13 25.227 0.3 . 1 . . . A 35 LYS CG . 25536 1 191 . 1 1 13 13 LYS CD C 13 29.665 0.3 . 1 . . . A 35 LYS CD . 25536 1 192 . 1 1 13 13 LYS CE C 13 42.335 0.3 . 1 . . . A 35 LYS CE . 25536 1 193 . 1 1 13 13 LYS N N 15 114.524 0.3 . 1 . . . A 35 LYS N . 25536 1 194 . 1 1 14 14 ILE H H 1 6.742 0.02 . 1 . . . A 36 ILE H . 25536 1 195 . 1 1 14 14 ILE HA H 1 3.304 0.02 . 1 . . . A 36 ILE HA . 25536 1 196 . 1 1 14 14 ILE HB H 1 1.676 0.02 . 1 . . . A 36 ILE HB . 25536 1 197 . 1 1 14 14 ILE HG12 H 1 1.411 0.02 . 2 . . . A 36 ILE HG12 . 25536 1 198 . 1 1 14 14 ILE HG13 H 1 0.674 0.02 . 2 . . . A 36 ILE HG13 . 25536 1 199 . 1 1 14 14 ILE HG21 H 1 -0.292 0.02 . 1 . . . A 36 ILE HG21 . 25536 1 200 . 1 1 14 14 ILE HG22 H 1 -0.292 0.02 . 1 . . . A 36 ILE HG22 . 25536 1 201 . 1 1 14 14 ILE HG23 H 1 -0.292 0.02 . 1 . . . A 36 ILE HG23 . 25536 1 202 . 1 1 14 14 ILE HD11 H 1 0.348 0.02 . 1 . . . A 36 ILE HD11 . 25536 1 203 . 1 1 14 14 ILE HD12 H 1 0.348 0.02 . 1 . . . A 36 ILE HD12 . 25536 1 204 . 1 1 14 14 ILE HD13 H 1 0.348 0.02 . 1 . . . A 36 ILE HD13 . 25536 1 205 . 1 1 14 14 ILE C C 13 176.418 0.3 . 1 . . . A 36 ILE C . 25536 1 206 . 1 1 14 14 ILE CA C 13 64.48 0.3 . 1 . . . A 36 ILE CA . 25536 1 207 . 1 1 14 14 ILE CB C 13 37.604 0.3 . 1 . . . A 36 ILE CB . 25536 1 208 . 1 1 14 14 ILE CG1 C 13 29.023 0.3 . 1 . . . A 36 ILE CG1 . 25536 1 209 . 1 1 14 14 ILE CG2 C 13 15.599 0.3 . 1 . . . A 36 ILE CG2 . 25536 1 210 . 1 1 14 14 ILE CD1 C 13 13.563 0.3 . 1 . . . A 36 ILE CD1 . 25536 1 211 . 1 1 14 14 ILE N N 15 119.857 0.3 . 1 . . . A 36 ILE N . 25536 1 212 . 1 1 15 15 LEU H H 1 7.595 0.02 . 1 . . . A 37 LEU H . 25536 1 213 . 1 1 15 15 LEU HA H 1 3.522 0.02 . 1 . . . A 37 LEU HA . 25536 1 214 . 1 1 15 15 LEU HB2 H 1 1.361 0.02 . 2 . . . A 37 LEU HB2 . 25536 1 215 . 1 1 15 15 LEU HB3 H 1 0.57 0.02 . 2 . . . A 37 LEU HB3 . 25536 1 216 . 1 1 15 15 LEU HG H 1 1.598 0.02 . 1 . . . A 37 LEU HG . 25536 1 217 . 1 1 15 15 LEU HD11 H 1 0.413 0.02 . 2 . . . A 37 LEU HD11 . 25536 1 218 . 1 1 15 15 LEU HD12 H 1 0.413 0.02 . 2 . . . A 37 LEU HD12 . 25536 1 219 . 1 1 15 15 LEU HD13 H 1 0.413 0.02 . 2 . . . A 37 LEU HD13 . 25536 1 220 . 1 1 15 15 LEU HD21 H 1 0.11 0.02 . 2 . . . A 37 LEU HD21 . 25536 1 221 . 1 1 15 15 LEU HD22 H 1 0.11 0.02 . 2 . . . A 37 LEU HD22 . 25536 1 222 . 1 1 15 15 LEU HD23 H 1 0.11 0.02 . 2 . . . A 37 LEU HD23 . 25536 1 223 . 1 1 15 15 LEU C C 13 180.263 0.3 . 1 . . . A 37 LEU C . 25536 1 224 . 1 1 15 15 LEU CA C 13 58.28 0.3 . 1 . . . A 37 LEU CA . 25536 1 225 . 1 1 15 15 LEU CB C 13 39.138 0.3 . 1 . . . A 37 LEU CB . 25536 1 226 . 1 1 15 15 LEU CG C 13 26.632 0.3 . 1 . . . A 37 LEU CG . 25536 1 227 . 1 1 15 15 LEU CD1 C 13 23.24 0.3 . 1 . . . A 37 LEU CD1 . 25536 1 228 . 1 1 15 15 LEU CD2 C 13 26.595 0.3 . 1 . . . A 37 LEU CD2 . 25536 1 229 . 1 1 15 15 LEU N N 15 116.695 0.3 . 1 . . . A 37 LEU N . 25536 1 230 . 1 1 16 16 HIS H H 1 8.955 0.02 . 1 . . . A 38 HIS H . 25536 1 231 . 1 1 16 16 HIS HA H 1 4.682 0.02 . 1 . . . A 38 HIS HA . 25536 1 232 . 1 1 16 16 HIS HB2 H 1 3.035 0.02 . 1 . . . A 38 HIS HB2 . 25536 1 233 . 1 1 16 16 HIS HB3 H 1 3.035 0.02 . 1 . . . A 38 HIS HB3 . 25536 1 234 . 1 1 16 16 HIS HD2 H 1 6.371 0.02 . 1 . . . A 38 HIS HD2 . 25536 1 235 . 1 1 16 16 HIS HE1 H 1 7.757 0.02 . 1 . . . A 38 HIS HE1 . 25536 1 236 . 1 1 16 16 HIS C C 13 180.133 0.3 . 1 . . . A 38 HIS C . 25536 1 237 . 1 1 16 16 HIS CA C 13 57.291 0.3 . 1 . . . A 38 HIS CA . 25536 1 238 . 1 1 16 16 HIS CB C 13 31.411 0.3 . 1 . . . A 38 HIS CB . 25536 1 239 . 1 1 16 16 HIS CD2 C 13 114.535 0.3 . 1 . . . A 38 HIS CD2 . 25536 1 240 . 1 1 16 16 HIS CE1 C 13 138.342 0.3 . 1 . . . A 38 HIS CE1 . 25536 1 241 . 1 1 16 16 HIS N N 15 117.829 0.3 . 1 . . . A 38 HIS N . 25536 1 242 . 1 1 17 17 ALA H H 1 7.945 0.02 . 1 . . . A 39 ALA H . 25536 1 243 . 1 1 17 17 ALA HA H 1 4.246 0.02 . 1 . . . A 39 ALA HA . 25536 1 244 . 1 1 17 17 ALA HB1 H 1 1.734 0.02 . 1 . . . A 39 ALA HB1 . 25536 1 245 . 1 1 17 17 ALA HB2 H 1 1.734 0.02 . 1 . . . A 39 ALA HB2 . 25536 1 246 . 1 1 17 17 ALA HB3 H 1 1.734 0.02 . 1 . . . A 39 ALA HB3 . 25536 1 247 . 1 1 17 17 ALA C C 13 178.835 0.3 . 1 . . . A 39 ALA C . 25536 1 248 . 1 1 17 17 ALA CA C 13 55.085 0.3 . 1 . . . A 39 ALA CA . 25536 1 249 . 1 1 17 17 ALA CB C 13 18.111 0.3 . 1 . . . A 39 ALA CB . 25536 1 250 . 1 1 17 17 ALA N N 15 124.006 0.3 . 1 . . . A 39 ALA N . 25536 1 251 . 1 1 18 18 ALA H H 1 7.665 0.02 . 1 . . . A 40 ALA H . 25536 1 252 . 1 1 18 18 ALA HA H 1 4.421 0.02 . 1 . . . A 40 ALA HA . 25536 1 253 . 1 1 18 18 ALA HB1 H 1 1.757 0.02 . 1 . . . A 40 ALA HB1 . 25536 1 254 . 1 1 18 18 ALA HB2 H 1 1.757 0.02 . 1 . . . A 40 ALA HB2 . 25536 1 255 . 1 1 18 18 ALA HB3 H 1 1.757 0.02 . 1 . . . A 40 ALA HB3 . 25536 1 256 . 1 1 18 18 ALA C C 13 176.261 0.3 . 1 . . . A 40 ALA C . 25536 1 257 . 1 1 18 18 ALA CA C 13 52.136 0.3 . 1 . . . A 40 ALA CA . 25536 1 258 . 1 1 18 18 ALA CB C 13 21.112 0.3 . 1 . . . A 40 ALA CB . 25536 1 259 . 1 1 18 18 ALA N N 15 118.201 0.3 . 1 . . . A 40 ALA N . 25536 1 260 . 1 1 19 19 GLY H H 1 7.683 0.02 . 1 . . . A 41 GLY H . 25536 1 261 . 1 1 19 19 GLY HA2 H 1 4.455 0.02 . 2 . . . A 41 GLY HA2 . 25536 1 262 . 1 1 19 19 GLY HA3 H 1 3.633 0.02 . 2 . . . A 41 GLY HA3 . 25536 1 263 . 1 1 19 19 GLY C C 13 174.412 0.3 . 1 . . . A 41 GLY C . 25536 1 264 . 1 1 19 19 GLY CA C 13 44.967 0.3 . 1 . . . A 41 GLY CA . 25536 1 265 . 1 1 19 19 GLY N N 15 103.92 0.3 . 1 . . . A 41 GLY N . 25536 1 266 . 1 1 20 20 ALA H H 1 7.578 0.02 . 1 . . . A 42 ALA H . 25536 1 267 . 1 1 20 20 ALA HA H 1 3.635 0.02 . 1 . . . A 42 ALA HA . 25536 1 268 . 1 1 20 20 ALA HB1 H 1 0.168 0.02 . 1 . . . A 42 ALA HB1 . 25536 1 269 . 1 1 20 20 ALA HB2 H 1 0.168 0.02 . 1 . . . A 42 ALA HB2 . 25536 1 270 . 1 1 20 20 ALA HB3 H 1 0.168 0.02 . 1 . . . A 42 ALA HB3 . 25536 1 271 . 1 1 20 20 ALA C C 13 175.772 0.3 . 1 . . . A 42 ALA C . 25536 1 272 . 1 1 20 20 ALA CA C 13 52.68 0.3 . 1 . . . A 42 ALA CA . 25536 1 273 . 1 1 20 20 ALA CB C 13 19.356 0.3 . 1 . . . A 42 ALA CB . 25536 1 274 . 1 1 20 20 ALA N N 15 123.582 0.3 . 1 . . . A 42 ALA N . 25536 1 275 . 1 1 21 21 GLN H H 1 8.481 0.02 . 1 . . . A 43 GLN H . 25536 1 276 . 1 1 21 21 GLN HA H 1 4.349 0.02 . 1 . . . A 43 GLN HA . 25536 1 277 . 1 1 21 21 GLN HB2 H 1 1.937 0.02 . 2 . . . A 43 GLN HB2 . 25536 1 278 . 1 1 21 21 GLN HB3 H 1 1.799 0.02 . 2 . . . A 43 GLN HB3 . 25536 1 279 . 1 1 21 21 GLN HG2 H 1 2.235 0.02 . 2 . . . A 43 GLN HG2 . 25536 1 280 . 1 1 21 21 GLN HG3 H 1 2.169 0.02 . 2 . . . A 43 GLN HG3 . 25536 1 281 . 1 1 21 21 GLN HE21 H 1 7.368 0.02 . 1 . . . A 43 GLN HE21 . 25536 1 282 . 1 1 21 21 GLN HE22 H 1 6.686 0.02 . 1 . . . A 43 GLN HE22 . 25536 1 283 . 1 1 21 21 GLN C C 13 175.528 0.3 . 1 . . . A 43 GLN C . 25536 1 284 . 1 1 21 21 GLN CA C 13 54.651 0.3 . 1 . . . A 43 GLN CA . 25536 1 285 . 1 1 21 21 GLN CB C 13 32.414 0.3 . 1 . . . A 43 GLN CB . 25536 1 286 . 1 1 21 21 GLN CG C 13 33.924 0.3 . 1 . . . A 43 GLN CG . 25536 1 287 . 1 1 21 21 GLN N N 15 116.996 0.3 . 1 . . . A 43 GLN N . 25536 1 288 . 1 1 21 21 GLN NE2 N 15 111.855 0.3 . 1 . . . A 43 GLN NE2 . 25536 1 289 . 1 1 22 22 GLY H H 1 8.51 0.02 . 1 . . . A 44 GLY H . 25536 1 290 . 1 1 22 22 GLY HA2 H 1 4.134 0.02 . 2 . . . A 44 GLY HA2 . 25536 1 291 . 1 1 22 22 GLY HA3 H 1 3.747 0.02 . 2 . . . A 44 GLY HA3 . 25536 1 292 . 1 1 22 22 GLY C C 13 173.892 0.3 . 1 . . . A 44 GLY C . 25536 1 293 . 1 1 22 22 GLY CA C 13 44.698 0.3 . 1 . . . A 44 GLY CA . 25536 1 294 . 1 1 22 22 GLY N N 15 108.128 0.3 . 1 . . . A 44 GLY N . 25536 1 295 . 1 1 23 23 GLU H H 1 8.245 0.02 . 1 . . . A 45 GLU H . 25536 1 296 . 1 1 23 23 GLU HA H 1 4.608 0.02 . 1 . . . A 45 GLU HA . 25536 1 297 . 1 1 23 23 GLU HB2 H 1 2.08 0.02 . 2 . . . A 45 GLU HB2 . 25536 1 298 . 1 1 23 23 GLU HB3 H 1 1.804 0.02 . 2 . . . A 45 GLU HB3 . 25536 1 299 . 1 1 23 23 GLU HG2 H 1 2.161 0.02 . 2 . . . A 45 GLU HG2 . 25536 1 300 . 1 1 23 23 GLU HG3 H 1 2.095 0.02 . 2 . . . A 45 GLU HG3 . 25536 1 301 . 1 1 23 23 GLU C C 13 174.007 0.3 . 1 . . . A 45 GLU C . 25536 1 302 . 1 1 23 23 GLU CA C 13 56.829 0.3 . 1 . . . A 45 GLU CA . 25536 1 303 . 1 1 23 23 GLU CB C 13 33.051 0.3 . 1 . . . A 45 GLU CB . 25536 1 304 . 1 1 23 23 GLU CG C 13 36.742 0.3 . 1 . . . A 45 GLU CG . 25536 1 305 . 1 1 23 23 GLU N N 15 114.113 0.3 . 1 . . . A 45 GLU N . 25536 1 306 . 1 1 24 24 MET H H 1 6.872 0.02 . 1 . . . A 46 MET H . 25536 1 307 . 1 1 24 24 MET HA H 1 5.051 0.02 . 1 . . . A 46 MET HA . 25536 1 308 . 1 1 24 24 MET HB2 H 1 1.661 0.02 . 1 . . . A 46 MET HB2 . 25536 1 309 . 1 1 24 24 MET HB3 H 1 1.661 0.02 . 1 . . . A 46 MET HB3 . 25536 1 310 . 1 1 24 24 MET HG2 H 1 2.319 0.02 . 2 . . . A 46 MET HG2 . 25536 1 311 . 1 1 24 24 MET HG3 H 1 2.221 0.02 . 2 . . . A 46 MET HG3 . 25536 1 312 . 1 1 24 24 MET HE1 H 1 1.873 0.02 . 1 . . . A 46 MET HE1 . 25536 1 313 . 1 1 24 24 MET HE2 H 1 1.873 0.02 . 1 . . . A 46 MET HE2 . 25536 1 314 . 1 1 24 24 MET HE3 H 1 1.873 0.02 . 1 . . . A 46 MET HE3 . 25536 1 315 . 1 1 24 24 MET C C 13 174.637 0.3 . 1 . . . A 46 MET C . 25536 1 316 . 1 1 24 24 MET CA C 13 54.264 0.3 . 1 . . . A 46 MET CA . 25536 1 317 . 1 1 24 24 MET CB C 13 35.854 0.3 . 1 . . . A 46 MET CB . 25536 1 318 . 1 1 24 24 MET CG C 13 32.085 0.3 . 1 . . . A 46 MET CG . 25536 1 319 . 1 1 24 24 MET CE C 13 17.055 0.3 . 1 . . . A 46 MET CE . 25536 1 320 . 1 1 24 24 MET N N 15 115.322 0.3 . 1 . . . A 46 MET N . 25536 1 321 . 1 1 25 25 PHE H H 1 8.623 0.02 . 1 . . . A 47 PHE H . 25536 1 322 . 1 1 25 25 PHE HA H 1 5.094 0.02 . 1 . . . A 47 PHE HA . 25536 1 323 . 1 1 25 25 PHE HB2 H 1 3.638 0.02 . 2 . . . A 47 PHE HB2 . 25536 1 324 . 1 1 25 25 PHE HB3 H 1 2.082 0.02 . 2 . . . A 47 PHE HB3 . 25536 1 325 . 1 1 25 25 PHE HD1 H 1 6.843 0.02 . 1 . . . A 47 PHE HD1 . 25536 1 326 . 1 1 25 25 PHE HD2 H 1 6.843 0.02 . 1 . . . A 47 PHE HD2 . 25536 1 327 . 1 1 25 25 PHE HE1 H 1 6.93 0.02 . 1 . . . A 47 PHE HE1 . 25536 1 328 . 1 1 25 25 PHE HE2 H 1 6.93 0.02 . 1 . . . A 47 PHE HE2 . 25536 1 329 . 1 1 25 25 PHE HZ H 1 6.596 0.02 . 1 . . . A 47 PHE HZ . 25536 1 330 . 1 1 25 25 PHE C C 13 175.742 0.3 . 1 . . . A 47 PHE C . 25536 1 331 . 1 1 25 25 PHE CA C 13 57.338 0.3 . 1 . . . A 47 PHE CA . 25536 1 332 . 1 1 25 25 PHE CB C 13 46.912 0.3 . 1 . . . A 47 PHE CB . 25536 1 333 . 1 1 25 25 PHE CD1 C 13 133.182 0.3 . 1 . . . A 47 PHE CD1 . 25536 1 334 . 1 1 25 25 PHE CD2 C 13 133.182 0.3 . 1 . . . A 47 PHE CD2 . 25536 1 335 . 1 1 25 25 PHE CE1 C 13 131.321 0.3 . 1 . . . A 47 PHE CE1 . 25536 1 336 . 1 1 25 25 PHE CE2 C 13 131.321 0.3 . 1 . . . A 47 PHE CE2 . 25536 1 337 . 1 1 25 25 PHE CZ C 13 129.77 0.3 . 1 . . . A 47 PHE CZ . 25536 1 338 . 1 1 25 25 PHE N N 15 119.008 0.3 . 1 . . . A 47 PHE N . 25536 1 339 . 1 1 26 26 THR H H 1 9.108 0.02 . 1 . . . A 48 THR H . 25536 1 340 . 1 1 26 26 THR HA H 1 4.99 0.02 . 1 . . . A 48 THR HA . 25536 1 341 . 1 1 26 26 THR HB H 1 4.74 0.02 . 1 . . . A 48 THR HB . 25536 1 342 . 1 1 26 26 THR HG21 H 1 1.287 0.02 . 1 . . . A 48 THR HG21 . 25536 1 343 . 1 1 26 26 THR HG22 H 1 1.287 0.02 . 1 . . . A 48 THR HG22 . 25536 1 344 . 1 1 26 26 THR HG23 H 1 1.287 0.02 . 1 . . . A 48 THR HG23 . 25536 1 345 . 1 1 26 26 THR C C 13 176.666 0.3 . 1 . . . A 48 THR C . 25536 1 346 . 1 1 26 26 THR CA C 13 61.095 0.3 . 1 . . . A 48 THR CA . 25536 1 347 . 1 1 26 26 THR CB C 13 71.136 0.3 . 1 . . . A 48 THR CB . 25536 1 348 . 1 1 26 26 THR CG2 C 13 22.488 0.3 . 1 . . . A 48 THR CG2 . 25536 1 349 . 1 1 26 26 THR N N 15 110.544 0.3 . 1 . . . A 48 THR N . 25536 1 350 . 1 1 27 27 VAL H H 1 9.044 0.02 . 1 . . . A 49 VAL H . 25536 1 351 . 1 1 27 27 VAL HA H 1 3.381 0.02 . 1 . . . A 49 VAL HA . 25536 1 352 . 1 1 27 27 VAL HB H 1 1.999 0.02 . 1 . . . A 49 VAL HB . 25536 1 353 . 1 1 27 27 VAL HG11 H 1 0.944 0.02 . 2 . . . A 49 VAL HG11 . 25536 1 354 . 1 1 27 27 VAL HG12 H 1 0.944 0.02 . 2 . . . A 49 VAL HG12 . 25536 1 355 . 1 1 27 27 VAL HG13 H 1 0.944 0.02 . 2 . . . A 49 VAL HG13 . 25536 1 356 . 1 1 27 27 VAL HG21 H 1 0.837 0.02 . 2 . . . A 49 VAL HG21 . 25536 1 357 . 1 1 27 27 VAL HG22 H 1 0.837 0.02 . 2 . . . A 49 VAL HG22 . 25536 1 358 . 1 1 27 27 VAL HG23 H 1 0.837 0.02 . 2 . . . A 49 VAL HG23 . 25536 1 359 . 1 1 27 27 VAL C C 13 177.726 0.3 . 1 . . . A 49 VAL C . 25536 1 360 . 1 1 27 27 VAL CA C 13 68.241 0.3 . 1 . . . A 49 VAL CA . 25536 1 361 . 1 1 27 27 VAL CB C 13 31.555 0.3 . 1 . . . A 49 VAL CB . 25536 1 362 . 1 1 27 27 VAL CG1 C 13 23.82 0.3 . 1 . . . A 49 VAL CG1 . 25536 1 363 . 1 1 27 27 VAL CG2 C 13 21.899 0.3 . 1 . . . A 49 VAL CG2 . 25536 1 364 . 1 1 27 27 VAL N N 15 121.588 0.3 . 1 . . . A 49 VAL N . 25536 1 365 . 1 1 28 28 LYS H H 1 8.132 0.02 . 1 . . . A 50 LYS H . 25536 1 366 . 1 1 28 28 LYS HA H 1 3.959 0.02 . 1 . . . A 50 LYS HA . 25536 1 367 . 1 1 28 28 LYS HB2 H 1 1.837 0.02 . 2 . . . A 50 LYS HB2 . 25536 1 368 . 1 1 28 28 LYS HB3 H 1 1.746 0.02 . 2 . . . A 50 LYS HB3 . 25536 1 369 . 1 1 28 28 LYS HG2 H 1 1.516 0.02 . 2 . . . A 50 LYS HG2 . 25536 1 370 . 1 1 28 28 LYS HG3 H 1 1.37 0.02 . 2 . . . A 50 LYS HG3 . 25536 1 371 . 1 1 28 28 LYS HD2 H 1 1.667 0.02 . 2 . . . A 50 LYS HD2 . 25536 1 372 . 1 1 28 28 LYS HD3 H 1 1.57 0.02 . 2 . . . A 50 LYS HD3 . 25536 1 373 . 1 1 28 28 LYS HE2 H 1 2.958 0.02 . 2 . . . A 50 LYS HE2 . 25536 1 374 . 1 1 28 28 LYS HE3 H 1 2.855 0.02 . 2 . . . A 50 LYS HE3 . 25536 1 375 . 1 1 28 28 LYS C C 13 180.06 0.3 . 1 . . . A 50 LYS C . 25536 1 376 . 1 1 28 28 LYS CA C 13 60.356 0.3 . 1 . . . A 50 LYS CA . 25536 1 377 . 1 1 28 28 LYS CB C 13 32.839 0.3 . 1 . . . A 50 LYS CB . 25536 1 378 . 1 1 28 28 LYS CG C 13 25.5 0.3 . 1 . . . A 50 LYS CG . 25536 1 379 . 1 1 28 28 LYS CD C 13 29.73 0.3 . 1 . . . A 50 LYS CD . 25536 1 380 . 1 1 28 28 LYS CE C 13 42.234 0.3 . 1 . . . A 50 LYS CE . 25536 1 381 . 1 1 28 28 LYS N N 15 118.341 0.3 . 1 . . . A 50 LYS N . 25536 1 382 . 1 1 29 29 GLU H H 1 7.877 0.02 . 1 . . . A 51 GLU H . 25536 1 383 . 1 1 29 29 GLU HA H 1 4.046 0.02 . 1 . . . A 51 GLU HA . 25536 1 384 . 1 1 29 29 GLU HB2 H 1 2.864 0.02 . 2 . . . A 51 GLU HB2 . 25536 1 385 . 1 1 29 29 GLU HB3 H 1 2.217 0.02 . 2 . . . A 51 GLU HB3 . 25536 1 386 . 1 1 29 29 GLU HG2 H 1 2.496 0.02 . 2 . . . A 51 GLU HG2 . 25536 1 387 . 1 1 29 29 GLU HG3 H 1 2.351 0.02 . 2 . . . A 51 GLU HG3 . 25536 1 388 . 1 1 29 29 GLU C C 13 178.583 0.3 . 1 . . . A 51 GLU C . 25536 1 389 . 1 1 29 29 GLU CA C 13 59.903 0.3 . 1 . . . A 51 GLU CA . 25536 1 390 . 1 1 29 29 GLU CB C 13 31.456 0.3 . 1 . . . A 51 GLU CB . 25536 1 391 . 1 1 29 29 GLU CG C 13 38.162 0.3 . 1 . . . A 51 GLU CG . 25536 1 392 . 1 1 29 29 GLU N N 15 119.521 0.3 . 1 . . . A 51 GLU N . 25536 1 393 . 1 1 30 30 VAL H H 1 8.245 0.02 . 1 . . . A 52 VAL H . 25536 1 394 . 1 1 30 30 VAL HA H 1 3.25 0.02 . 1 . . . A 52 VAL HA . 25536 1 395 . 1 1 30 30 VAL HB H 1 2.367 0.02 . 1 . . . A 52 VAL HB . 25536 1 396 . 1 1 30 30 VAL HG11 H 1 0.799 0.02 . 2 . . . A 52 VAL HG11 . 25536 1 397 . 1 1 30 30 VAL HG12 H 1 0.799 0.02 . 2 . . . A 52 VAL HG12 . 25536 1 398 . 1 1 30 30 VAL HG13 H 1 0.799 0.02 . 2 . . . A 52 VAL HG13 . 25536 1 399 . 1 1 30 30 VAL HG21 H 1 0.763 0.02 . 2 . . . A 52 VAL HG21 . 25536 1 400 . 1 1 30 30 VAL HG22 H 1 0.763 0.02 . 2 . . . A 52 VAL HG22 . 25536 1 401 . 1 1 30 30 VAL HG23 H 1 0.763 0.02 . 2 . . . A 52 VAL HG23 . 25536 1 402 . 1 1 30 30 VAL C C 13 177.546 0.3 . 1 . . . A 52 VAL C . 25536 1 403 . 1 1 30 30 VAL CA C 13 67.901 0.3 . 1 . . . A 52 VAL CA . 25536 1 404 . 1 1 30 30 VAL CB C 13 31.377 0.3 . 1 . . . A 52 VAL CB . 25536 1 405 . 1 1 30 30 VAL CG1 C 13 23.027 0.3 . 1 . . . A 52 VAL CG1 . 25536 1 406 . 1 1 30 30 VAL CG2 C 13 22.177 0.3 . 1 . . . A 52 VAL CG2 . 25536 1 407 . 1 1 30 30 VAL N N 15 119.044 0.3 . 1 . . . A 52 VAL N . 25536 1 408 . 1 1 31 31 MET H H 1 8.188 0.02 . 1 . . . A 53 MET H . 25536 1 409 . 1 1 31 31 MET HA H 1 4.198 0.02 . 1 . . . A 53 MET HA . 25536 1 410 . 1 1 31 31 MET HB2 H 1 2.698 0.02 . 2 . . . A 53 MET HB2 . 25536 1 411 . 1 1 31 31 MET HB3 H 1 2.616 0.02 . 2 . . . A 53 MET HB3 . 25536 1 412 . 1 1 31 31 MET HG2 H 1 2.227 0.02 . 2 . . . A 53 MET HG2 . 25536 1 413 . 1 1 31 31 MET HG3 H 1 1.904 0.02 . 2 . . . A 53 MET HG3 . 25536 1 414 . 1 1 31 31 MET HE1 H 1 1.715 0.02 . 1 . . . A 53 MET HE1 . 25536 1 415 . 1 1 31 31 MET HE2 H 1 1.715 0.02 . 1 . . . A 53 MET HE2 . 25536 1 416 . 1 1 31 31 MET HE3 H 1 1.715 0.02 . 1 . . . A 53 MET HE3 . 25536 1 417 . 1 1 31 31 MET C C 13 178.699 0.3 . 1 . . . A 53 MET C . 25536 1 418 . 1 1 31 31 MET CA C 13 57.748 0.3 . 1 . . . A 53 MET CA . 25536 1 419 . 1 1 31 31 MET CB C 13 32.68 0.3 . 1 . . . A 53 MET CB . 25536 1 420 . 1 1 31 31 MET CG C 13 30.944 0.3 . 1 . . . A 53 MET CG . 25536 1 421 . 1 1 31 31 MET CE C 13 17.028 0.3 . 1 . . . A 53 MET CE . 25536 1 422 . 1 1 31 31 MET N N 15 114.669 0.3 . 1 . . . A 53 MET N . 25536 1 423 . 1 1 32 32 HIS H H 1 8.091 0.02 . 1 . . . A 54 HIS H . 25536 1 424 . 1 1 32 32 HIS HA H 1 4.117 0.02 . 1 . . . A 54 HIS HA . 25536 1 425 . 1 1 32 32 HIS HB2 H 1 3.12 0.02 . 2 . . . A 54 HIS HB2 . 25536 1 426 . 1 1 32 32 HIS HB3 H 1 2.985 0.02 . 2 . . . A 54 HIS HB3 . 25536 1 427 . 1 1 32 32 HIS HD2 H 1 5.156 0.02 . 1 . . . A 54 HIS HD2 . 25536 1 428 . 1 1 32 32 HIS HE1 H 1 7.535 0.02 . 1 . . . A 54 HIS HE1 . 25536 1 429 . 1 1 32 32 HIS C C 13 178.675 0.3 . 1 . . . A 54 HIS C . 25536 1 430 . 1 1 32 32 HIS CA C 13 60.272 0.3 . 1 . . . A 54 HIS CA . 25536 1 431 . 1 1 32 32 HIS CB C 13 30.597 0.3 . 1 . . . A 54 HIS CB . 25536 1 432 . 1 1 32 32 HIS CD2 C 13 118.696 0.3 . 1 . . . A 54 HIS CD2 . 25536 1 433 . 1 1 32 32 HIS CE1 C 13 138.783 0.3 . 1 . . . A 54 HIS CE1 . 25536 1 434 . 1 1 32 32 HIS N N 15 118.909 0.3 . 1 . . . A 54 HIS N . 25536 1 435 . 1 1 33 33 TYR H H 1 8.468 0.02 . 1 . . . A 55 TYR H . 25536 1 436 . 1 1 33 33 TYR HA H 1 3.852 0.02 . 1 . . . A 55 TYR HA . 25536 1 437 . 1 1 33 33 TYR HB2 H 1 2.834 0.02 . 2 . . . A 55 TYR HB2 . 25536 1 438 . 1 1 33 33 TYR HB3 H 1 2.656 0.02 . 2 . . . A 55 TYR HB3 . 25536 1 439 . 1 1 33 33 TYR HD1 H 1 6.99 0.02 . 1 . . . A 55 TYR HD1 . 25536 1 440 . 1 1 33 33 TYR HD2 H 1 6.99 0.02 . 1 . . . A 55 TYR HD2 . 25536 1 441 . 1 1 33 33 TYR HE1 H 1 6.857 0.02 . 1 . . . A 55 TYR HE1 . 25536 1 442 . 1 1 33 33 TYR HE2 H 1 6.857 0.02 . 1 . . . A 55 TYR HE2 . 25536 1 443 . 1 1 33 33 TYR C C 13 177.794 0.3 . 1 . . . A 55 TYR C . 25536 1 444 . 1 1 33 33 TYR CA C 13 63.717 0.3 . 1 . . . A 55 TYR CA . 25536 1 445 . 1 1 33 33 TYR CB C 13 39.129 0.3 . 1 . . . A 55 TYR CB . 25536 1 446 . 1 1 33 33 TYR CD1 C 13 133.195 0.3 . 1 . . . A 55 TYR CD1 . 25536 1 447 . 1 1 33 33 TYR CD2 C 13 133.195 0.3 . 1 . . . A 55 TYR CD2 . 25536 1 448 . 1 1 33 33 TYR CE1 C 13 118.322 0.3 . 1 . . . A 55 TYR CE1 . 25536 1 449 . 1 1 33 33 TYR CE2 C 13 118.322 0.3 . 1 . . . A 55 TYR CE2 . 25536 1 450 . 1 1 33 33 TYR N N 15 116.769 0.3 . 1 . . . A 55 TYR N . 25536 1 451 . 1 1 34 34 LEU H H 1 8.455 0.02 . 1 . . . A 56 LEU H . 25536 1 452 . 1 1 34 34 LEU HA H 1 3.809 0.02 . 1 . . . A 56 LEU HA . 25536 1 453 . 1 1 34 34 LEU HB2 H 1 1.869 0.02 . 2 . . . A 56 LEU HB2 . 25536 1 454 . 1 1 34 34 LEU HB3 H 1 1.437 0.02 . 2 . . . A 56 LEU HB3 . 25536 1 455 . 1 1 34 34 LEU HG H 1 1.624 0.02 . 1 . . . A 56 LEU HG . 25536 1 456 . 1 1 34 34 LEU HD11 H 1 0.695 0.02 . 2 . . . A 56 LEU HD11 . 25536 1 457 . 1 1 34 34 LEU HD12 H 1 0.695 0.02 . 2 . . . A 56 LEU HD12 . 25536 1 458 . 1 1 34 34 LEU HD13 H 1 0.695 0.02 . 2 . . . A 56 LEU HD13 . 25536 1 459 . 1 1 34 34 LEU HD21 H 1 0.483 0.02 . 2 . . . A 56 LEU HD21 . 25536 1 460 . 1 1 34 34 LEU HD22 H 1 0.483 0.02 . 2 . . . A 56 LEU HD22 . 25536 1 461 . 1 1 34 34 LEU HD23 H 1 0.483 0.02 . 2 . . . A 56 LEU HD23 . 25536 1 462 . 1 1 34 34 LEU C C 13 178.484 0.3 . 1 . . . A 56 LEU C . 25536 1 463 . 1 1 34 34 LEU CA C 13 58.622 0.3 . 1 . . . A 56 LEU CA . 25536 1 464 . 1 1 34 34 LEU CB C 13 42.581 0.3 . 1 . . . A 56 LEU CB . 25536 1 465 . 1 1 34 34 LEU CG C 13 27.148 0.3 . 1 . . . A 56 LEU CG . 25536 1 466 . 1 1 34 34 LEU CD1 C 13 26.312 0.3 . 1 . . . A 56 LEU CD1 . 25536 1 467 . 1 1 34 34 LEU CD2 C 13 24.347 0.3 . 1 . . . A 56 LEU CD2 . 25536 1 468 . 1 1 34 34 LEU N N 15 120.819 0.3 . 1 . . . A 56 LEU N . 25536 1 469 . 1 1 35 35 GLY H H 1 7.691 0.02 . 1 . . . A 57 GLY H . 25536 1 470 . 1 1 35 35 GLY HA2 H 1 2.968 0.02 . 2 . . . A 57 GLY HA2 . 25536 1 471 . 1 1 35 35 GLY HA3 H 1 2.439 0.02 . 2 . . . A 57 GLY HA3 . 25536 1 472 . 1 1 35 35 GLY C C 13 175.647 0.3 . 1 . . . A 57 GLY C . 25536 1 473 . 1 1 35 35 GLY CA C 13 47.239 0.3 . 1 . . . A 57 GLY CA . 25536 1 474 . 1 1 35 35 GLY N N 15 104.896 0.3 . 1 . . . A 57 GLY N . 25536 1 475 . 1 1 36 36 GLN H H 1 7.704 0.02 . 1 . . . A 58 GLN H . 25536 1 476 . 1 1 36 36 GLN HA H 1 3.812 0.02 . 1 . . . A 58 GLN HA . 25536 1 477 . 1 1 36 36 GLN HB2 H 1 1.932 0.02 . 1 . . . A 58 GLN HB2 . 25536 1 478 . 1 1 36 36 GLN HB3 H 1 1.932 0.02 . 1 . . . A 58 GLN HB3 . 25536 1 479 . 1 1 36 36 GLN HG2 H 1 2.033 0.02 . 1 . . . A 58 GLN HG2 . 25536 1 480 . 1 1 36 36 GLN HG3 H 1 2.033 0.02 . 1 . . . A 58 GLN HG3 . 25536 1 481 . 1 1 36 36 GLN HE21 H 1 7.419 0.02 . 1 . . . A 58 GLN HE21 . 25536 1 482 . 1 1 36 36 GLN HE22 H 1 6.896 0.02 . 1 . . . A 58 GLN HE22 . 25536 1 483 . 1 1 36 36 GLN C C 13 177.429 0.3 . 1 . . . A 58 GLN C . 25536 1 484 . 1 1 36 36 GLN CA C 13 58.678 0.3 . 1 . . . A 58 GLN CA . 25536 1 485 . 1 1 36 36 GLN CB C 13 28.875 0.3 . 1 . . . A 58 GLN CB . 25536 1 486 . 1 1 36 36 GLN CG C 13 33.925 0.3 . 1 . . . A 58 GLN CG . 25536 1 487 . 1 1 36 36 GLN N N 15 119.08 0.3 . 1 . . . A 58 GLN N . 25536 1 488 . 1 1 36 36 GLN NE2 N 15 111.671 0.3 . 1 . . . A 58 GLN NE2 . 25536 1 489 . 1 1 37 37 TYR H H 1 8.5 0.02 . 1 . . . A 59 TYR H . 25536 1 490 . 1 1 37 37 TYR HA H 1 3.804 0.02 . 1 . . . A 59 TYR HA . 25536 1 491 . 1 1 37 37 TYR HB2 H 1 3.319 0.02 . 2 . . . A 59 TYR HB2 . 25536 1 492 . 1 1 37 37 TYR HB3 H 1 2.986 0.02 . 2 . . . A 59 TYR HB3 . 25536 1 493 . 1 1 37 37 TYR HD1 H 1 6.76 0.02 . 1 . . . A 59 TYR HD1 . 25536 1 494 . 1 1 37 37 TYR HD2 H 1 6.76 0.02 . 1 . . . A 59 TYR HD2 . 25536 1 495 . 1 1 37 37 TYR HE1 H 1 6.669 0.02 . 1 . . . A 59 TYR HE1 . 25536 1 496 . 1 1 37 37 TYR HE2 H 1 6.669 0.02 . 1 . . . A 59 TYR HE2 . 25536 1 497 . 1 1 37 37 TYR C C 13 176.215 0.3 . 1 . . . A 59 TYR C . 25536 1 498 . 1 1 37 37 TYR CA C 13 62.565 0.3 . 1 . . . A 59 TYR CA . 25536 1 499 . 1 1 37 37 TYR CB C 13 38.619 0.3 . 1 . . . A 59 TYR CB . 25536 1 500 . 1 1 37 37 TYR CD1 C 13 133.001 0.3 . 1 . . . A 59 TYR CD1 . 25536 1 501 . 1 1 37 37 TYR CD2 C 13 133.001 0.3 . 1 . . . A 59 TYR CD2 . 25536 1 502 . 1 1 37 37 TYR CE1 C 13 117.662 0.3 . 1 . . . A 59 TYR CE1 . 25536 1 503 . 1 1 37 37 TYR CE2 C 13 117.662 0.3 . 1 . . . A 59 TYR CE2 . 25536 1 504 . 1 1 37 37 TYR N N 15 120.995 0.3 . 1 . . . A 59 TYR N . 25536 1 505 . 1 1 38 38 ILE H H 1 7.585 0.02 . 1 . . . A 60 ILE H . 25536 1 506 . 1 1 38 38 ILE HA H 1 3.303 0.02 . 1 . . . A 60 ILE HA . 25536 1 507 . 1 1 38 38 ILE HB H 1 1.85 0.02 . 1 . . . A 60 ILE HB . 25536 1 508 . 1 1 38 38 ILE HG12 H 1 1.885 0.02 . 2 . . . A 60 ILE HG12 . 25536 1 509 . 1 1 38 38 ILE HG13 H 1 1.017 0.02 . 2 . . . A 60 ILE HG13 . 25536 1 510 . 1 1 38 38 ILE HG21 H 1 0.863 0.02 . 1 . . . A 60 ILE HG21 . 25536 1 511 . 1 1 38 38 ILE HG22 H 1 0.863 0.02 . 1 . . . A 60 ILE HG22 . 25536 1 512 . 1 1 38 38 ILE HG23 H 1 0.863 0.02 . 1 . . . A 60 ILE HG23 . 25536 1 513 . 1 1 38 38 ILE HD11 H 1 0.978 0.02 . 1 . . . A 60 ILE HD11 . 25536 1 514 . 1 1 38 38 ILE HD12 H 1 0.978 0.02 . 1 . . . A 60 ILE HD12 . 25536 1 515 . 1 1 38 38 ILE HD13 H 1 0.978 0.02 . 1 . . . A 60 ILE HD13 . 25536 1 516 . 1 1 38 38 ILE C C 13 177.952 0.3 . 1 . . . A 60 ILE C . 25536 1 517 . 1 1 38 38 ILE CA C 13 65.547 0.3 . 1 . . . A 60 ILE CA . 25536 1 518 . 1 1 38 38 ILE CB C 13 38.431 0.3 . 1 . . . A 60 ILE CB . 25536 1 519 . 1 1 38 38 ILE CG1 C 13 30.643 0.3 . 1 . . . A 60 ILE CG1 . 25536 1 520 . 1 1 38 38 ILE CG2 C 13 19.404 0.3 . 1 . . . A 60 ILE CG2 . 25536 1 521 . 1 1 38 38 ILE CD1 C 13 15.635 0.3 . 1 . . . A 60 ILE CD1 . 25536 1 522 . 1 1 38 38 ILE N N 15 116.532 0.3 . 1 . . . A 60 ILE N . 25536 1 523 . 1 1 39 39 MET H H 1 7.707 0.02 . 1 . . . A 61 MET H . 25536 1 524 . 1 1 39 39 MET HA H 1 4.547 0.02 . 1 . . . A 61 MET HA . 25536 1 525 . 1 1 39 39 MET HB2 H 1 2.534 0.02 . 2 . . . A 61 MET HB2 . 25536 1 526 . 1 1 39 39 MET HB3 H 1 2.409 0.02 . 2 . . . A 61 MET HB3 . 25536 1 527 . 1 1 39 39 MET HG2 H 1 2.112 0.02 . 2 . . . A 61 MET HG2 . 25536 1 528 . 1 1 39 39 MET HG3 H 1 2.044 0.02 . 2 . . . A 61 MET HG3 . 25536 1 529 . 1 1 39 39 MET HE1 H 1 1.652 0.02 . 1 . . . A 61 MET HE1 . 25536 1 530 . 1 1 39 39 MET HE2 H 1 1.652 0.02 . 1 . . . A 61 MET HE2 . 25536 1 531 . 1 1 39 39 MET HE3 H 1 1.652 0.02 . 1 . . . A 61 MET HE3 . 25536 1 532 . 1 1 39 39 MET C C 13 180.579 0.3 . 1 . . . A 61 MET C . 25536 1 533 . 1 1 39 39 MET CA C 13 57.563 0.3 . 1 . . . A 61 MET CA . 25536 1 534 . 1 1 39 39 MET CB C 13 31.473 0.3 . 1 . . . A 61 MET CB . 25536 1 535 . 1 1 39 39 MET CG C 13 30.296 0.3 . 1 . . . A 61 MET CG . 25536 1 536 . 1 1 39 39 MET CE C 13 15.621 0.3 . 1 . . . A 61 MET CE . 25536 1 537 . 1 1 39 39 MET N N 15 115.556 0.3 . 1 . . . A 61 MET N . 25536 1 538 . 1 1 40 40 VAL H H 1 9.009 0.02 . 1 . . . A 62 VAL H . 25536 1 539 . 1 1 40 40 VAL HA H 1 3.828 0.02 . 1 . . . A 62 VAL HA . 25536 1 540 . 1 1 40 40 VAL HB H 1 2.071 0.02 . 1 . . . A 62 VAL HB . 25536 1 541 . 1 1 40 40 VAL HG11 H 1 1.026 0.02 . 2 . . . A 62 VAL HG11 . 25536 1 542 . 1 1 40 40 VAL HG12 H 1 1.026 0.02 . 2 . . . A 62 VAL HG12 . 25536 1 543 . 1 1 40 40 VAL HG13 H 1 1.026 0.02 . 2 . . . A 62 VAL HG13 . 25536 1 544 . 1 1 40 40 VAL HG21 H 1 0.909 0.02 . 2 . . . A 62 VAL HG21 . 25536 1 545 . 1 1 40 40 VAL HG22 H 1 0.909 0.02 . 2 . . . A 62 VAL HG22 . 25536 1 546 . 1 1 40 40 VAL HG23 H 1 0.909 0.02 . 2 . . . A 62 VAL HG23 . 25536 1 547 . 1 1 40 40 VAL C C 13 178.786 0.3 . 1 . . . A 62 VAL C . 25536 1 548 . 1 1 40 40 VAL CA C 13 66.112 0.3 . 1 . . . A 62 VAL CA . 25536 1 549 . 1 1 40 40 VAL CB C 13 31.991 0.3 . 1 . . . A 62 VAL CB . 25536 1 550 . 1 1 40 40 VAL CG1 C 13 22.388 0.3 . 1 . . . A 62 VAL CG1 . 25536 1 551 . 1 1 40 40 VAL CG2 C 13 21.097 0.3 . 1 . . . A 62 VAL CG2 . 25536 1 552 . 1 1 40 40 VAL N N 15 120.872 0.3 . 1 . . . A 62 VAL N . 25536 1 553 . 1 1 41 41 LYS H H 1 7.812 0.02 . 1 . . . A 63 LYS H . 25536 1 554 . 1 1 41 41 LYS HA H 1 4.057 0.02 . 1 . . . A 63 LYS HA . 25536 1 555 . 1 1 41 41 LYS HB2 H 1 1.566 0.02 . 2 . . . A 63 LYS HB2 . 25536 1 556 . 1 1 41 41 LYS HB3 H 1 1.299 0.02 . 2 . . . A 63 LYS HB3 . 25536 1 557 . 1 1 41 41 LYS HG2 H 1 0.84 0.02 . 1 . . . A 63 LYS HG2 . 25536 1 558 . 1 1 41 41 LYS HG3 H 1 0.84 0.02 . 1 . . . A 63 LYS HG3 . 25536 1 559 . 1 1 41 41 LYS HD2 H 1 1.225 0.02 . 2 . . . A 63 LYS HD2 . 25536 1 560 . 1 1 41 41 LYS HD3 H 1 1.116 0.02 . 2 . . . A 63 LYS HD3 . 25536 1 561 . 1 1 41 41 LYS HE2 H 1 2.791 0.02 . 2 . . . A 63 LYS HE2 . 25536 1 562 . 1 1 41 41 LYS HE3 H 1 2.742 0.02 . 2 . . . A 63 LYS HE3 . 25536 1 563 . 1 1 41 41 LYS HZ1 H 1 6.676 0.02 . 1 . . . A 63 LYS HZ1 . 25536 1 564 . 1 1 41 41 LYS HZ2 H 1 6.676 0.02 . 1 . . . A 63 LYS HZ2 . 25536 1 565 . 1 1 41 41 LYS HZ3 H 1 6.676 0.02 . 1 . . . A 63 LYS HZ3 . 25536 1 566 . 1 1 41 41 LYS C C 13 174.784 0.3 . 1 . . . A 63 LYS C . 25536 1 567 . 1 1 41 41 LYS CA C 13 56.083 0.3 . 1 . . . A 63 LYS CA . 25536 1 568 . 1 1 41 41 LYS CB C 13 31.461 0.3 . 1 . . . A 63 LYS CB . 25536 1 569 . 1 1 41 41 LYS CG C 13 25.209 0.3 . 1 . . . A 63 LYS CG . 25536 1 570 . 1 1 41 41 LYS CD C 13 28.741 0.3 . 1 . . . A 63 LYS CD . 25536 1 571 . 1 1 41 41 LYS CE C 13 42.278 0.3 . 1 . . . A 63 LYS CE . 25536 1 572 . 1 1 41 41 LYS N N 15 116.652 0.3 . 1 . . . A 63 LYS N . 25536 1 573 . 1 1 42 42 GLN H H 1 7.642 0.02 . 1 . . . A 64 GLN H . 25536 1 574 . 1 1 42 42 GLN HA H 1 3.606 0.02 . 1 . . . A 64 GLN HA . 25536 1 575 . 1 1 42 42 GLN HB2 H 1 2.039 0.02 . 2 . . . A 64 GLN HB2 . 25536 1 576 . 1 1 42 42 GLN HB3 H 1 1.964 0.02 . 2 . . . A 64 GLN HB3 . 25536 1 577 . 1 1 42 42 GLN HG2 H 1 2.145 0.02 . 1 . . . A 64 GLN HG2 . 25536 1 578 . 1 1 42 42 GLN HG3 H 1 2.145 0.02 . 1 . . . A 64 GLN HG3 . 25536 1 579 . 1 1 42 42 GLN HE21 H 1 7.451 0.02 . 1 . . . A 64 GLN HE21 . 25536 1 580 . 1 1 42 42 GLN HE22 H 1 6.689 0.02 . 1 . . . A 64 GLN HE22 . 25536 1 581 . 1 1 42 42 GLN C C 13 175.55 0.3 . 1 . . . A 64 GLN C . 25536 1 582 . 1 1 42 42 GLN CA C 13 56.979 0.3 . 1 . . . A 64 GLN CA . 25536 1 583 . 1 1 42 42 GLN CB C 13 26.248 0.3 . 1 . . . A 64 GLN CB . 25536 1 584 . 1 1 42 42 GLN CG C 13 34.705 0.3 . 1 . . . A 64 GLN CG . 25536 1 585 . 1 1 42 42 GLN N N 15 115.445 0.3 . 1 . . . A 64 GLN N . 25536 1 586 . 1 1 42 42 GLN NE2 N 15 111.288 0.3 . 1 . . . A 64 GLN NE2 . 25536 1 587 . 1 1 43 43 LEU H H 1 8.097 0.02 . 1 . . . A 65 LEU H . 25536 1 588 . 1 1 43 43 LEU HA H 1 4.457 0.02 . 1 . . . A 65 LEU HA . 25536 1 589 . 1 1 43 43 LEU HB2 H 1 1.824 0.02 . 2 . . . A 65 LEU HB2 . 25536 1 590 . 1 1 43 43 LEU HB3 H 1 1.465 0.02 . 2 . . . A 65 LEU HB3 . 25536 1 591 . 1 1 43 43 LEU HG H 1 1.55 0.02 . 1 . . . A 65 LEU HG . 25536 1 592 . 1 1 43 43 LEU HD11 H 1 0.755 0.02 . 2 . . . A 65 LEU HD11 . 25536 1 593 . 1 1 43 43 LEU HD12 H 1 0.755 0.02 . 2 . . . A 65 LEU HD12 . 25536 1 594 . 1 1 43 43 LEU HD13 H 1 0.755 0.02 . 2 . . . A 65 LEU HD13 . 25536 1 595 . 1 1 43 43 LEU HD21 H 1 0.766 0.02 . 2 . . . A 65 LEU HD21 . 25536 1 596 . 1 1 43 43 LEU HD22 H 1 0.766 0.02 . 2 . . . A 65 LEU HD22 . 25536 1 597 . 1 1 43 43 LEU HD23 H 1 0.766 0.02 . 2 . . . A 65 LEU HD23 . 25536 1 598 . 1 1 43 43 LEU C C 13 175.979 0.3 . 1 . . . A 65 LEU C . 25536 1 599 . 1 1 43 43 LEU CA C 13 54.654 0.3 . 1 . . . A 65 LEU CA . 25536 1 600 . 1 1 43 43 LEU CB C 13 41.95 0.3 . 1 . . . A 65 LEU CB . 25536 1 601 . 1 1 43 43 LEU CG C 13 27.552 0.3 . 1 . . . A 65 LEU CG . 25536 1 602 . 1 1 43 43 LEU CD1 C 13 21.959 0.3 . 1 . . . A 65 LEU CD1 . 25536 1 603 . 1 1 43 43 LEU CD2 C 13 26.872 0.3 . 1 . . . A 65 LEU CD2 . 25536 1 604 . 1 1 43 43 LEU N N 15 115.724 0.3 . 1 . . . A 65 LEU N . 25536 1 605 . 1 1 44 44 TYR H H 1 6.856 0.02 . 1 . . . A 66 TYR H . 25536 1 606 . 1 1 44 44 TYR HA H 1 5.292 0.02 . 1 . . . A 66 TYR HA . 25536 1 607 . 1 1 44 44 TYR HB2 H 1 3.114 0.02 . 2 . . . A 66 TYR HB2 . 25536 1 608 . 1 1 44 44 TYR HB3 H 1 2.447 0.02 . 2 . . . A 66 TYR HB3 . 25536 1 609 . 1 1 44 44 TYR HD1 H 1 6.827 0.02 . 1 . . . A 66 TYR HD1 . 25536 1 610 . 1 1 44 44 TYR HD2 H 1 6.827 0.02 . 1 . . . A 66 TYR HD2 . 25536 1 611 . 1 1 44 44 TYR HE1 H 1 6.83 0.02 . 1 . . . A 66 TYR HE1 . 25536 1 612 . 1 1 44 44 TYR HE2 H 1 6.83 0.02 . 1 . . . A 66 TYR HE2 . 25536 1 613 . 1 1 44 44 TYR C C 13 173.941 0.3 . 1 . . . A 66 TYR C . 25536 1 614 . 1 1 44 44 TYR CA C 13 54.629 0.3 . 1 . . . A 66 TYR CA . 25536 1 615 . 1 1 44 44 TYR CB C 13 39.748 0.3 . 1 . . . A 66 TYR CB . 25536 1 616 . 1 1 44 44 TYR CD1 C 13 133.378 0.3 . 1 . . . A 66 TYR CD1 . 25536 1 617 . 1 1 44 44 TYR CD2 C 13 133.378 0.3 . 1 . . . A 66 TYR CD2 . 25536 1 618 . 1 1 44 44 TYR CE1 C 13 118.337 0.3 . 1 . . . A 66 TYR CE1 . 25536 1 619 . 1 1 44 44 TYR CE2 C 13 118.337 0.3 . 1 . . . A 66 TYR CE2 . 25536 1 620 . 1 1 44 44 TYR N N 15 112.953 0.3 . 1 . . . A 66 TYR N . 25536 1 621 . 1 1 45 45 ASP H H 1 8.324 0.02 . 1 . . . A 67 ASP H . 25536 1 622 . 1 1 45 45 ASP HA H 1 4.438 0.02 . 1 . . . A 67 ASP HA . 25536 1 623 . 1 1 45 45 ASP HB2 H 1 3.26 0.02 . 2 . . . A 67 ASP HB2 . 25536 1 624 . 1 1 45 45 ASP HB3 H 1 2.381 0.02 . 2 . . . A 67 ASP HB3 . 25536 1 625 . 1 1 45 45 ASP C C 13 176.779 0.3 . 1 . . . A 67 ASP C . 25536 1 626 . 1 1 45 45 ASP CA C 13 53.98 0.3 . 1 . . . A 67 ASP CA . 25536 1 627 . 1 1 45 45 ASP CB C 13 43.532 0.3 . 1 . . . A 67 ASP CB . 25536 1 628 . 1 1 45 45 ASP N N 15 122.196 0.3 . 1 . . . A 67 ASP N . 25536 1 629 . 1 1 46 46 GLN H H 1 8.563 0.02 . 1 . . . A 68 GLN H . 25536 1 630 . 1 1 46 46 GLN HA H 1 3.886 0.02 . 1 . . . A 68 GLN HA . 25536 1 631 . 1 1 46 46 GLN HB2 H 1 2.07 0.02 . 2 . . . A 68 GLN HB2 . 25536 1 632 . 1 1 46 46 GLN HB3 H 1 1.965 0.02 . 2 . . . A 68 GLN HB3 . 25536 1 633 . 1 1 46 46 GLN HG2 H 1 2.338 0.02 . 1 . . . A 68 GLN HG2 . 25536 1 634 . 1 1 46 46 GLN HG3 H 1 2.338 0.02 . 1 . . . A 68 GLN HG3 . 25536 1 635 . 1 1 46 46 GLN HE21 H 1 7.445 0.02 . 1 . . . A 68 GLN HE21 . 25536 1 636 . 1 1 46 46 GLN HE22 H 1 6.569 0.02 . 1 . . . A 68 GLN HE22 . 25536 1 637 . 1 1 46 46 GLN C C 13 177.122 0.3 . 1 . . . A 68 GLN C . 25536 1 638 . 1 1 46 46 GLN CA C 13 59.031 0.3 . 1 . . . A 68 GLN CA . 25536 1 639 . 1 1 46 46 GLN CB C 13 29.087 0.3 . 1 . . . A 68 GLN CB . 25536 1 640 . 1 1 46 46 GLN CG C 13 34.253 0.3 . 1 . . . A 68 GLN CG . 25536 1 641 . 1 1 46 46 GLN N N 15 123.042 0.3 . 1 . . . A 68 GLN N . 25536 1 642 . 1 1 46 46 GLN NE2 N 15 111.609 0.3 . 1 . . . A 68 GLN NE2 . 25536 1 643 . 1 1 47 47 GLN H H 1 8.356 0.02 . 1 . . . A 69 GLN H . 25536 1 644 . 1 1 47 47 GLN HA H 1 4.357 0.02 . 1 . . . A 69 GLN HA . 25536 1 645 . 1 1 47 47 GLN HB2 H 1 2.123 0.02 . 2 . . . A 69 GLN HB2 . 25536 1 646 . 1 1 47 47 GLN HB3 H 1 2.027 0.02 . 2 . . . A 69 GLN HB3 . 25536 1 647 . 1 1 47 47 GLN HG2 H 1 2.329 0.02 . 2 . . . A 69 GLN HG2 . 25536 1 648 . 1 1 47 47 GLN HG3 H 1 2.299 0.02 . 2 . . . A 69 GLN HG3 . 25536 1 649 . 1 1 47 47 GLN HE21 H 1 7.597 0.02 . 1 . . . A 69 GLN HE21 . 25536 1 650 . 1 1 47 47 GLN HE22 H 1 6.778 0.02 . 1 . . . A 69 GLN HE22 . 25536 1 651 . 1 1 47 47 GLN C C 13 176.272 0.3 . 1 . . . A 69 GLN C . 25536 1 652 . 1 1 47 47 GLN CA C 13 57.129 0.3 . 1 . . . A 69 GLN CA . 25536 1 653 . 1 1 47 47 GLN CB C 13 30.124 0.3 . 1 . . . A 69 GLN CB . 25536 1 654 . 1 1 47 47 GLN CG C 13 34.66 0.3 . 1 . . . A 69 GLN CG . 25536 1 655 . 1 1 47 47 GLN N N 15 115.263 0.3 . 1 . . . A 69 GLN N . 25536 1 656 . 1 1 47 47 GLN NE2 N 15 111.958 0.3 . 1 . . . A 69 GLN NE2 . 25536 1 657 . 1 1 48 48 GLU H H 1 8.227 0.02 . 1 . . . A 70 GLU H . 25536 1 658 . 1 1 48 48 GLU HA H 1 4.519 0.02 . 1 . . . A 70 GLU HA . 25536 1 659 . 1 1 48 48 GLU HB2 H 1 1.724 0.02 . 1 . . . A 70 GLU HB2 . 25536 1 660 . 1 1 48 48 GLU HB3 H 1 1.724 0.02 . 1 . . . A 70 GLU HB3 . 25536 1 661 . 1 1 48 48 GLU HG2 H 1 2.131 0.02 . 2 . . . A 70 GLU HG2 . 25536 1 662 . 1 1 48 48 GLU HG3 H 1 1.99 0.02 . 2 . . . A 70 GLU HG3 . 25536 1 663 . 1 1 48 48 GLU C C 13 175.953 0.3 . 1 . . . A 70 GLU C . 25536 1 664 . 1 1 48 48 GLU CA C 13 54.957 0.3 . 1 . . . A 70 GLU CA . 25536 1 665 . 1 1 48 48 GLU CB C 13 29.56 0.3 . 1 . . . A 70 GLU CB . 25536 1 666 . 1 1 48 48 GLU CG C 13 36.522 0.3 . 1 . . . A 70 GLU CG . 25536 1 667 . 1 1 48 48 GLU N N 15 122.549 0.3 . 1 . . . A 70 GLU N . 25536 1 668 . 1 1 49 49 GLN H H 1 8.253 0.02 . 1 . . . A 71 GLN H . 25536 1 669 . 1 1 49 49 GLN HA H 1 4.552 0.02 . 1 . . . A 71 GLN HA . 25536 1 670 . 1 1 49 49 GLN HB2 H 1 2.237 0.02 . 2 . . . A 71 GLN HB2 . 25536 1 671 . 1 1 49 49 GLN HB3 H 1 2.005 0.02 . 2 . . . A 71 GLN HB3 . 25536 1 672 . 1 1 49 49 GLN HG2 H 1 2.627 0.02 . 2 . . . A 71 GLN HG2 . 25536 1 673 . 1 1 49 49 GLN HG3 H 1 2.478 0.02 . 2 . . . A 71 GLN HG3 . 25536 1 674 . 1 1 49 49 GLN HE21 H 1 7.425 0.02 . 1 . . . A 71 GLN HE21 . 25536 1 675 . 1 1 49 49 GLN HE22 H 1 6.703 0.02 . 1 . . . A 71 GLN HE22 . 25536 1 676 . 1 1 49 49 GLN C C 13 174.842 0.3 . 1 . . . A 71 GLN C . 25536 1 677 . 1 1 49 49 GLN CA C 13 59.697 0.3 . 1 . . . A 71 GLN CA . 25536 1 678 . 1 1 49 49 GLN CB C 13 27.93 0.3 . 1 . . . A 71 GLN CB . 25536 1 679 . 1 1 49 49 GLN CG C 13 34.647 0.3 . 1 . . . A 71 GLN CG . 25536 1 680 . 1 1 49 49 GLN N N 15 118.815 0.3 . 1 . . . A 71 GLN N . 25536 1 681 . 1 1 49 49 GLN NE2 N 15 109.203 0.3 . 1 . . . A 71 GLN NE2 . 25536 1 682 . 1 1 50 50 HIS H H 1 7.412 0.02 . 1 . . . A 72 HIS H . 25536 1 683 . 1 1 50 50 HIS HA H 1 4.173 0.02 . 1 . . . A 72 HIS HA . 25536 1 684 . 1 1 50 50 HIS HB2 H 1 2.952 0.02 . 2 . . . A 72 HIS HB2 . 25536 1 685 . 1 1 50 50 HIS HB3 H 1 2.846 0.02 . 2 . . . A 72 HIS HB3 . 25536 1 686 . 1 1 50 50 HIS HD2 H 1 7.043 0.02 . 1 . . . A 72 HIS HD2 . 25536 1 687 . 1 1 50 50 HIS HE1 H 1 7.737 0.02 . 1 . . . A 72 HIS HE1 . 25536 1 688 . 1 1 50 50 HIS C C 13 173.749 0.3 . 1 . . . A 72 HIS C . 25536 1 689 . 1 1 50 50 HIS CA C 13 56.259 0.3 . 1 . . . A 72 HIS CA . 25536 1 690 . 1 1 50 50 HIS CB C 13 31.072 0.3 . 1 . . . A 72 HIS CB . 25536 1 691 . 1 1 50 50 HIS CD2 C 13 118.131 0.3 . 1 . . . A 72 HIS CD2 . 25536 1 692 . 1 1 50 50 HIS CE1 C 13 139.167 0.3 . 1 . . . A 72 HIS CE1 . 25536 1 693 . 1 1 50 50 HIS N N 15 111.141 0.3 . 1 . . . A 72 HIS N . 25536 1 694 . 1 1 51 51 MET H H 1 7.766 0.02 . 1 . . . A 73 MET H . 25536 1 695 . 1 1 51 51 MET HA H 1 4.584 0.02 . 1 . . . A 73 MET HA . 25536 1 696 . 1 1 51 51 MET HB2 H 1 1.876 0.02 . 1 . . . A 73 MET HB2 . 25536 1 697 . 1 1 51 51 MET HB3 H 1 1.876 0.02 . 1 . . . A 73 MET HB3 . 25536 1 698 . 1 1 51 51 MET HG2 H 1 1.562 0.02 . 1 . . . A 73 MET HG2 . 25536 1 699 . 1 1 51 51 MET HG3 H 1 1.562 0.02 . 1 . . . A 73 MET HG3 . 25536 1 700 . 1 1 51 51 MET HE1 H 1 1.683 0.02 . 1 . . . A 73 MET HE1 . 25536 1 701 . 1 1 51 51 MET HE2 H 1 1.683 0.02 . 1 . . . A 73 MET HE2 . 25536 1 702 . 1 1 51 51 MET HE3 H 1 1.683 0.02 . 1 . . . A 73 MET HE3 . 25536 1 703 . 1 1 51 51 MET C C 13 174.311 0.3 . 1 . . . A 73 MET C . 25536 1 704 . 1 1 51 51 MET CA C 13 53.186 0.3 . 1 . . . A 73 MET CA . 25536 1 705 . 1 1 51 51 MET CB C 13 31.731 0.3 . 1 . . . A 73 MET CB . 25536 1 706 . 1 1 51 51 MET CG C 13 31.603 0.3 . 1 . . . A 73 MET CG . 25536 1 707 . 1 1 51 51 MET CE C 13 15.037 0.3 . 1 . . . A 73 MET CE . 25536 1 708 . 1 1 51 51 MET N N 15 119.35 0.3 . 1 . . . A 73 MET N . 25536 1 709 . 1 1 52 52 VAL H H 1 8.456 0.02 . 1 . . . A 74 VAL H . 25536 1 710 . 1 1 52 52 VAL HA H 1 3.948 0.02 . 1 . . . A 74 VAL HA . 25536 1 711 . 1 1 52 52 VAL HB H 1 0.898 0.02 . 1 . . . A 74 VAL HB . 25536 1 712 . 1 1 52 52 VAL HG11 H 1 0.565 0.02 . 2 . . . A 74 VAL HG11 . 25536 1 713 . 1 1 52 52 VAL HG12 H 1 0.565 0.02 . 2 . . . A 74 VAL HG12 . 25536 1 714 . 1 1 52 52 VAL HG13 H 1 0.565 0.02 . 2 . . . A 74 VAL HG13 . 25536 1 715 . 1 1 52 52 VAL HG21 H 1 0.45 0.02 . 2 . . . A 74 VAL HG21 . 25536 1 716 . 1 1 52 52 VAL HG22 H 1 0.45 0.02 . 2 . . . A 74 VAL HG22 . 25536 1 717 . 1 1 52 52 VAL HG23 H 1 0.45 0.02 . 2 . . . A 74 VAL HG23 . 25536 1 718 . 1 1 52 52 VAL C C 13 174.756 0.3 . 1 . . . A 74 VAL C . 25536 1 719 . 1 1 52 52 VAL CA C 13 61.622 0.3 . 1 . . . A 74 VAL CA . 25536 1 720 . 1 1 52 52 VAL CB C 13 32.814 0.3 . 1 . . . A 74 VAL CB . 25536 1 721 . 1 1 52 52 VAL CG1 C 13 21.844 0.3 . 1 . . . A 74 VAL CG1 . 25536 1 722 . 1 1 52 52 VAL CG2 C 13 21.953 0.3 . 1 . . . A 74 VAL CG2 . 25536 1 723 . 1 1 52 52 VAL N N 15 122.542 0.3 . 1 . . . A 74 VAL N . 25536 1 724 . 1 1 53 53 TYR H H 1 8.213 0.02 . 1 . . . A 75 TYR H . 25536 1 725 . 1 1 53 53 TYR HA H 1 4.759 0.02 . 1 . . . A 75 TYR HA . 25536 1 726 . 1 1 53 53 TYR HB2 H 1 3.068 0.02 . 2 . . . A 75 TYR HB2 . 25536 1 727 . 1 1 53 53 TYR HB3 H 1 2.668 0.02 . 2 . . . A 75 TYR HB3 . 25536 1 728 . 1 1 53 53 TYR HD1 H 1 6.993 0.02 . 1 . . . A 75 TYR HD1 . 25536 1 729 . 1 1 53 53 TYR HD2 H 1 6.993 0.02 . 1 . . . A 75 TYR HD2 . 25536 1 730 . 1 1 53 53 TYR HE1 H 1 6.733 0.02 . 1 . . . A 75 TYR HE1 . 25536 1 731 . 1 1 53 53 TYR HE2 H 1 6.733 0.02 . 1 . . . A 75 TYR HE2 . 25536 1 732 . 1 1 53 53 TYR C C 13 174.923 0.3 . 1 . . . A 75 TYR C . 25536 1 733 . 1 1 53 53 TYR CA C 13 57.812 0.3 . 1 . . . A 75 TYR CA . 25536 1 734 . 1 1 53 53 TYR CB C 13 38.849 0.3 . 1 . . . A 75 TYR CB . 25536 1 735 . 1 1 53 53 TYR CD1 C 13 132.919 0.3 . 1 . . . A 75 TYR CD1 . 25536 1 736 . 1 1 53 53 TYR CD2 C 13 132.919 0.3 . 1 . . . A 75 TYR CD2 . 25536 1 737 . 1 1 53 53 TYR CE1 C 13 118.053 0.3 . 1 . . . A 75 TYR CE1 . 25536 1 738 . 1 1 53 53 TYR CE2 C 13 118.053 0.3 . 1 . . . A 75 TYR CE2 . 25536 1 739 . 1 1 53 53 TYR N N 15 125.68 0.3 . 1 . . . A 75 TYR N . 25536 1 740 . 1 1 54 54 CYS H H 1 8.307 0.02 . 1 . . . A 76 CYS H . 25536 1 741 . 1 1 54 54 CYS HA H 1 4.739 0.02 . 1 . . . A 76 CYS HA . 25536 1 742 . 1 1 54 54 CYS HB2 H 1 3.246 0.02 . 2 . . . A 76 CYS HB2 . 25536 1 743 . 1 1 54 54 CYS HB3 H 1 2.24 0.02 . 2 . . . A 76 CYS HB3 . 25536 1 744 . 1 1 54 54 CYS C C 13 174.231 0.3 . 1 . . . A 76 CYS C . 25536 1 745 . 1 1 54 54 CYS CA C 13 56.103 0.3 . 1 . . . A 76 CYS CA . 25536 1 746 . 1 1 54 54 CYS CB C 13 29.697 0.3 . 1 . . . A 76 CYS CB . 25536 1 747 . 1 1 54 54 CYS N N 15 116.702 0.3 . 1 . . . A 76 CYS N . 25536 1 748 . 1 1 55 55 GLY H H 1 8.484 0.02 . 1 . . . A 77 GLY H . 25536 1 749 . 1 1 55 55 GLY HA2 H 1 3.943 0.02 . 2 . . . A 77 GLY HA2 . 25536 1 750 . 1 1 55 55 GLY HA3 H 1 3.862 0.02 . 2 . . . A 77 GLY HA3 . 25536 1 751 . 1 1 55 55 GLY C C 13 174.662 0.3 . 1 . . . A 77 GLY C . 25536 1 752 . 1 1 55 55 GLY CA C 13 47.149 0.3 . 1 . . . A 77 GLY CA . 25536 1 753 . 1 1 55 55 GLY N N 15 111.569 0.3 . 1 . . . A 77 GLY N . 25536 1 754 . 1 1 56 56 GLY H H 1 8.889 0.02 . 1 . . . A 78 GLY H . 25536 1 755 . 1 1 56 56 GLY HA2 H 1 4.017 0.02 . 2 . . . A 78 GLY HA2 . 25536 1 756 . 1 1 56 56 GLY HA3 H 1 3.838 0.02 . 2 . . . A 78 GLY HA3 . 25536 1 757 . 1 1 56 56 GLY C C 13 172.811 0.3 . 1 . . . A 78 GLY C . 25536 1 758 . 1 1 56 56 GLY CA C 13 45.76 0.3 . 1 . . . A 78 GLY CA . 25536 1 759 . 1 1 56 56 GLY N N 15 113.022 0.3 . 1 . . . A 78 GLY N . 25536 1 760 . 1 1 57 57 ASP H H 1 7.789 0.02 . 1 . . . A 79 ASP H . 25536 1 761 . 1 1 57 57 ASP HA H 1 4.888 0.02 . 1 . . . A 79 ASP HA . 25536 1 762 . 1 1 57 57 ASP HB2 H 1 2.574 0.02 . 2 . . . A 79 ASP HB2 . 25536 1 763 . 1 1 57 57 ASP HB3 H 1 2.432 0.02 . 2 . . . A 79 ASP HB3 . 25536 1 764 . 1 1 57 57 ASP C C 13 176.302 0.3 . 1 . . . A 79 ASP C . 25536 1 765 . 1 1 57 57 ASP CA C 13 53.093 0.3 . 1 . . . A 79 ASP CA . 25536 1 766 . 1 1 57 57 ASP CB C 13 47.264 0.3 . 1 . . . A 79 ASP CB . 25536 1 767 . 1 1 57 57 ASP N N 15 119.431 0.3 . 1 . . . A 79 ASP N . 25536 1 768 . 1 1 58 58 LEU H H 1 8.549 0.02 . 1 . . . A 80 LEU H . 25536 1 769 . 1 1 58 58 LEU HA H 1 4.064 0.02 . 1 . . . A 80 LEU HA . 25536 1 770 . 1 1 58 58 LEU HB2 H 1 1.593 0.02 . 2 . . . A 80 LEU HB2 . 25536 1 771 . 1 1 58 58 LEU HB3 H 1 1.458 0.02 . 2 . . . A 80 LEU HB3 . 25536 1 772 . 1 1 58 58 LEU HG H 1 1.574 0.02 . 1 . . . A 80 LEU HG . 25536 1 773 . 1 1 58 58 LEU HD11 H 1 0.852 0.02 . 1 . . . A 80 LEU HD11 . 25536 1 774 . 1 1 58 58 LEU HD12 H 1 0.852 0.02 . 1 . . . A 80 LEU HD12 . 25536 1 775 . 1 1 58 58 LEU HD13 H 1 0.852 0.02 . 1 . . . A 80 LEU HD13 . 25536 1 776 . 1 1 58 58 LEU HD21 H 1 0.852 0.02 . 1 . . . A 80 LEU HD21 . 25536 1 777 . 1 1 58 58 LEU HD22 H 1 0.852 0.02 . 1 . . . A 80 LEU HD22 . 25536 1 778 . 1 1 58 58 LEU HD23 H 1 0.852 0.02 . 1 . . . A 80 LEU HD23 . 25536 1 779 . 1 1 58 58 LEU C C 13 179.059 0.3 . 1 . . . A 80 LEU C . 25536 1 780 . 1 1 58 58 LEU CA C 13 58.803 0.3 . 1 . . . A 80 LEU CA . 25536 1 781 . 1 1 58 58 LEU CB C 13 42.403 0.3 . 1 . . . A 80 LEU CB . 25536 1 782 . 1 1 58 58 LEU CG C 13 27.468 0.3 . 1 . . . A 80 LEU CG . 25536 1 783 . 1 1 58 58 LEU CD1 C 13 24.578 0.3 . 1 . . . A 80 LEU CD1 . 25536 1 784 . 1 1 58 58 LEU N N 15 128.421 0.3 . 1 . . . A 80 LEU N . 25536 1 785 . 1 1 59 59 LEU H H 1 9.973 0.02 . 1 . . . A 81 LEU H . 25536 1 786 . 1 1 59 59 LEU HA H 1 3.867 0.02 . 1 . . . A 81 LEU HA . 25536 1 787 . 1 1 59 59 LEU HB2 H 1 1.754 0.02 . 2 . . . A 81 LEU HB2 . 25536 1 788 . 1 1 59 59 LEU HB3 H 1 1.473 0.02 . 2 . . . A 81 LEU HB3 . 25536 1 789 . 1 1 59 59 LEU HG H 1 1.612 0.02 . 1 . . . A 81 LEU HG . 25536 1 790 . 1 1 59 59 LEU HD11 H 1 0.864 0.02 . 2 . . . A 81 LEU HD11 . 25536 1 791 . 1 1 59 59 LEU HD12 H 1 0.864 0.02 . 2 . . . A 81 LEU HD12 . 25536 1 792 . 1 1 59 59 LEU HD13 H 1 0.864 0.02 . 2 . . . A 81 LEU HD13 . 25536 1 793 . 1 1 59 59 LEU HD21 H 1 0.682 0.02 . 2 . . . A 81 LEU HD21 . 25536 1 794 . 1 1 59 59 LEU HD22 H 1 0.682 0.02 . 2 . . . A 81 LEU HD22 . 25536 1 795 . 1 1 59 59 LEU HD23 H 1 0.682 0.02 . 2 . . . A 81 LEU HD23 . 25536 1 796 . 1 1 59 59 LEU C C 13 178.542 0.3 . 1 . . . A 81 LEU C . 25536 1 797 . 1 1 59 59 LEU CA C 13 58.771 0.3 . 1 . . . A 81 LEU CA . 25536 1 798 . 1 1 59 59 LEU CB C 13 42.649 0.3 . 1 . . . A 81 LEU CB . 25536 1 799 . 1 1 59 59 LEU CG C 13 26.832 0.3 . 1 . . . A 81 LEU CG . 25536 1 800 . 1 1 59 59 LEU CD1 C 13 26.49 0.3 . 1 . . . A 81 LEU CD1 . 25536 1 801 . 1 1 59 59 LEU CD2 C 13 23.061 0.3 . 1 . . . A 81 LEU CD2 . 25536 1 802 . 1 1 59 59 LEU N N 15 118.633 0.3 . 1 . . . A 81 LEU N . 25536 1 803 . 1 1 60 60 GLY H H 1 7.559 0.02 . 1 . . . A 82 GLY H . 25536 1 804 . 1 1 60 60 GLY HA2 H 1 4.001 0.02 . 2 . . . A 82 GLY HA2 . 25536 1 805 . 1 1 60 60 GLY HA3 H 1 3.959 0.02 . 2 . . . A 82 GLY HA3 . 25536 1 806 . 1 1 60 60 GLY C C 13 176.907 0.3 . 1 . . . A 82 GLY C . 25536 1 807 . 1 1 60 60 GLY CA C 13 48.063 0.3 . 1 . . . A 82 GLY CA . 25536 1 808 . 1 1 60 60 GLY N N 15 105.564 0.3 . 1 . . . A 82 GLY N . 25536 1 809 . 1 1 61 61 GLU H H 1 7.536 0.02 . 1 . . . A 83 GLU H . 25536 1 810 . 1 1 61 61 GLU HA H 1 3.982 0.02 . 1 . . . A 83 GLU HA . 25536 1 811 . 1 1 61 61 GLU HB2 H 1 2.076 0.02 . 1 . . . A 83 GLU HB2 . 25536 1 812 . 1 1 61 61 GLU HB3 H 1 2.076 0.02 . 1 . . . A 83 GLU HB3 . 25536 1 813 . 1 1 61 61 GLU HG2 H 1 2.221 0.02 . 2 . . . A 83 GLU HG2 . 25536 1 814 . 1 1 61 61 GLU HG3 H 1 2.088 0.02 . 2 . . . A 83 GLU HG3 . 25536 1 815 . 1 1 61 61 GLU C C 13 179.215 0.3 . 1 . . . A 83 GLU C . 25536 1 816 . 1 1 61 61 GLU CA C 13 59.161 0.3 . 1 . . . A 83 GLU CA . 25536 1 817 . 1 1 61 61 GLU CB C 13 29.493 0.3 . 1 . . . A 83 GLU CB . 25536 1 818 . 1 1 61 61 GLU CG C 13 36.458 0.3 . 1 . . . A 83 GLU CG . 25536 1 819 . 1 1 61 61 GLU N N 15 121.706 0.3 . 1 . . . A 83 GLU N . 25536 1 820 . 1 1 62 62 LEU H H 1 7.701 0.02 . 1 . . . A 84 LEU H . 25536 1 821 . 1 1 62 62 LEU HA H 1 4.024 0.02 . 1 . . . A 84 LEU HA . 25536 1 822 . 1 1 62 62 LEU HB2 H 1 1.605 0.02 . 2 . . . A 84 LEU HB2 . 25536 1 823 . 1 1 62 62 LEU HB3 H 1 1.447 0.02 . 2 . . . A 84 LEU HB3 . 25536 1 824 . 1 1 62 62 LEU HG H 1 1.505 0.02 . 1 . . . A 84 LEU HG . 25536 1 825 . 1 1 62 62 LEU HD11 H 1 0.641 0.02 . 2 . . . A 84 LEU HD11 . 25536 1 826 . 1 1 62 62 LEU HD12 H 1 0.641 0.02 . 2 . . . A 84 LEU HD12 . 25536 1 827 . 1 1 62 62 LEU HD13 H 1 0.641 0.02 . 2 . . . A 84 LEU HD13 . 25536 1 828 . 1 1 62 62 LEU HD21 H 1 0.631 0.02 . 2 . . . A 84 LEU HD21 . 25536 1 829 . 1 1 62 62 LEU HD22 H 1 0.631 0.02 . 2 . . . A 84 LEU HD22 . 25536 1 830 . 1 1 62 62 LEU HD23 H 1 0.631 0.02 . 2 . . . A 84 LEU HD23 . 25536 1 831 . 1 1 62 62 LEU C C 13 178.842 0.3 . 1 . . . A 84 LEU C . 25536 1 832 . 1 1 62 62 LEU CA C 13 57.475 0.3 . 1 . . . A 84 LEU CA . 25536 1 833 . 1 1 62 62 LEU CB C 13 42.487 0.3 . 1 . . . A 84 LEU CB . 25536 1 834 . 1 1 62 62 LEU CG C 13 27.448 0.3 . 1 . . . A 84 LEU CG . 25536 1 835 . 1 1 62 62 LEU CD1 C 13 24.588 0.3 . 1 . . . A 84 LEU CD1 . 25536 1 836 . 1 1 62 62 LEU CD2 C 13 25.103 0.3 . 1 . . . A 84 LEU CD2 . 25536 1 837 . 1 1 62 62 LEU N N 15 118.455 0.3 . 1 . . . A 84 LEU N . 25536 1 838 . 1 1 63 63 LEU H H 1 8.117 0.02 . 1 . . . A 85 LEU H . 25536 1 839 . 1 1 63 63 LEU HA H 1 3.776 0.02 . 1 . . . A 85 LEU HA . 25536 1 840 . 1 1 63 63 LEU HB2 H 1 1.727 0.02 . 2 . . . A 85 LEU HB2 . 25536 1 841 . 1 1 63 63 LEU HB3 H 1 1.218 0.02 . 2 . . . A 85 LEU HB3 . 25536 1 842 . 1 1 63 63 LEU HG H 1 1.541 0.02 . 1 . . . A 85 LEU HG . 25536 1 843 . 1 1 63 63 LEU HD11 H 1 0.454 0.02 . 2 . . . A 85 LEU HD11 . 25536 1 844 . 1 1 63 63 LEU HD12 H 1 0.454 0.02 . 2 . . . A 85 LEU HD12 . 25536 1 845 . 1 1 63 63 LEU HD13 H 1 0.454 0.02 . 2 . . . A 85 LEU HD13 . 25536 1 846 . 1 1 63 63 LEU HD21 H 1 0.374 0.02 . 2 . . . A 85 LEU HD21 . 25536 1 847 . 1 1 63 63 LEU HD22 H 1 0.374 0.02 . 2 . . . A 85 LEU HD22 . 25536 1 848 . 1 1 63 63 LEU HD23 H 1 0.374 0.02 . 2 . . . A 85 LEU HD23 . 25536 1 849 . 1 1 63 63 LEU C C 13 177.773 0.3 . 1 . . . A 85 LEU C . 25536 1 850 . 1 1 63 63 LEU CA C 13 56.375 0.3 . 1 . . . A 85 LEU CA . 25536 1 851 . 1 1 63 63 LEU CB C 13 43.893 0.3 . 1 . . . A 85 LEU CB . 25536 1 852 . 1 1 63 63 LEU CG C 13 27.261 0.3 . 1 . . . A 85 LEU CG . 25536 1 853 . 1 1 63 63 LEU CD1 C 13 27.007 0.3 . 1 . . . A 85 LEU CD1 . 25536 1 854 . 1 1 63 63 LEU CD2 C 13 25.06 0.3 . 1 . . . A 85 LEU CD2 . 25536 1 855 . 1 1 63 63 LEU N N 15 115.271 0.3 . 1 . . . A 85 LEU N . 25536 1 856 . 1 1 64 64 GLY H H 1 7.983 0.02 . 1 . . . A 86 GLY H . 25536 1 857 . 1 1 64 64 GLY HA2 H 1 3.904 0.02 . 2 . . . A 86 GLY HA2 . 25536 1 858 . 1 1 64 64 GLY HA3 H 1 3.756 0.02 . 2 . . . A 86 GLY HA3 . 25536 1 859 . 1 1 64 64 GLY C C 13 174.09 0.3 . 1 . . . A 86 GLY C . 25536 1 860 . 1 1 64 64 GLY CA C 13 46.315 0.3 . 1 . . . A 86 GLY CA . 25536 1 861 . 1 1 64 64 GLY N N 15 107.216 0.3 . 1 . . . A 86 GLY N . 25536 1 862 . 1 1 65 65 ARG H H 1 7.411 0.02 . 1 . . . A 87 ARG H . 25536 1 863 . 1 1 65 65 ARG HA H 1 4.654 0.02 . 1 . . . A 87 ARG HA . 25536 1 864 . 1 1 65 65 ARG HB2 H 1 2.047 0.02 . 2 . . . A 87 ARG HB2 . 25536 1 865 . 1 1 65 65 ARG HB3 H 1 1.474 0.02 . 2 . . . A 87 ARG HB3 . 25536 1 866 . 1 1 65 65 ARG HG2 H 1 1.471 0.02 . 2 . . . A 87 ARG HG2 . 25536 1 867 . 1 1 65 65 ARG HG3 H 1 1.339 0.02 . 2 . . . A 87 ARG HG3 . 25536 1 868 . 1 1 65 65 ARG HD2 H 1 3.176 0.02 . 1 . . . A 87 ARG HD2 . 25536 1 869 . 1 1 65 65 ARG HD3 H 1 3.176 0.02 . 1 . . . A 87 ARG HD3 . 25536 1 870 . 1 1 65 65 ARG HE H 1 6.775 0.02 . 1 . . . A 87 ARG HE . 25536 1 871 . 1 1 65 65 ARG C C 13 174.72 0.3 . 1 . . . A 87 ARG C . 25536 1 872 . 1 1 65 65 ARG CA C 13 54.279 0.3 . 1 . . . A 87 ARG CA . 25536 1 873 . 1 1 65 65 ARG CB C 13 34.395 0.3 . 1 . . . A 87 ARG CB . 25536 1 874 . 1 1 65 65 ARG CG C 13 26.52 0.3 . 1 . . . A 87 ARG CG . 25536 1 875 . 1 1 65 65 ARG CD C 13 43.728 0.3 . 1 . . . A 87 ARG CD . 25536 1 876 . 1 1 65 65 ARG N N 15 113.296 0.3 . 1 . . . A 87 ARG N . 25536 1 877 . 1 1 66 66 GLN H H 1 8.653 0.02 . 1 . . . A 88 GLN H . 25536 1 878 . 1 1 66 66 GLN HA H 1 4.053 0.02 . 1 . . . A 88 GLN HA . 25536 1 879 . 1 1 66 66 GLN HB2 H 1 2.209 0.02 . 2 . . . A 88 GLN HB2 . 25536 1 880 . 1 1 66 66 GLN HB3 H 1 2.038 0.02 . 2 . . . A 88 GLN HB3 . 25536 1 881 . 1 1 66 66 GLN HG2 H 1 2.379 0.02 . 1 . . . A 88 GLN HG2 . 25536 1 882 . 1 1 66 66 GLN HG3 H 1 2.379 0.02 . 1 . . . A 88 GLN HG3 . 25536 1 883 . 1 1 66 66 GLN HE21 H 1 7.461 0.02 . 1 . . . A 88 GLN HE21 . 25536 1 884 . 1 1 66 66 GLN HE22 H 1 7.131 0.02 . 1 . . . A 88 GLN HE22 . 25536 1 885 . 1 1 66 66 GLN C C 13 175.946 0.3 . 1 . . . A 88 GLN C . 25536 1 886 . 1 1 66 66 GLN CA C 13 57.412 0.3 . 1 . . . A 88 GLN CA . 25536 1 887 . 1 1 66 66 GLN CB C 13 29.79 0.3 . 1 . . . A 88 GLN CB . 25536 1 888 . 1 1 66 66 GLN CG C 13 34.602 0.3 . 1 . . . A 88 GLN CG . 25536 1 889 . 1 1 66 66 GLN N N 15 115.575 0.3 . 1 . . . A 88 GLN N . 25536 1 890 . 1 1 66 66 GLN NE2 N 15 113.222 0.3 . 1 . . . A 88 GLN NE2 . 25536 1 891 . 1 1 67 67 SER H H 1 7.625 0.02 . 1 . . . A 89 SER H . 25536 1 892 . 1 1 67 67 SER HA H 1 5.428 0.02 . 1 . . . A 89 SER HA . 25536 1 893 . 1 1 67 67 SER HB2 H 1 3.817 0.02 . 2 . . . A 89 SER HB2 . 25536 1 894 . 1 1 67 67 SER HB3 H 1 3.395 0.02 . 2 . . . A 89 SER HB3 . 25536 1 895 . 1 1 67 67 SER C C 13 173.062 0.3 . 1 . . . A 89 SER C . 25536 1 896 . 1 1 67 67 SER CA C 13 57.011 0.3 . 1 . . . A 89 SER CA . 25536 1 897 . 1 1 67 67 SER CB C 13 66.56 0.3 . 1 . . . A 89 SER CB . 25536 1 898 . 1 1 67 67 SER N N 15 110.451 0.3 . 1 . . . A 89 SER N . 25536 1 899 . 1 1 68 68 PHE H H 1 8.549 0.02 . 1 . . . A 90 PHE H . 25536 1 900 . 1 1 68 68 PHE HA H 1 4.685 0.02 . 1 . . . A 90 PHE HA . 25536 1 901 . 1 1 68 68 PHE HB2 H 1 3.235 0.02 . 2 . . . A 90 PHE HB2 . 25536 1 902 . 1 1 68 68 PHE HB3 H 1 2.898 0.02 . 2 . . . A 90 PHE HB3 . 25536 1 903 . 1 1 68 68 PHE HD1 H 1 6.791 0.02 . 1 . . . A 90 PHE HD1 . 25536 1 904 . 1 1 68 68 PHE HD2 H 1 6.791 0.02 . 1 . . . A 90 PHE HD2 . 25536 1 905 . 1 1 68 68 PHE HE1 H 1 6.848 0.02 . 1 . . . A 90 PHE HE1 . 25536 1 906 . 1 1 68 68 PHE HE2 H 1 6.848 0.02 . 1 . . . A 90 PHE HE2 . 25536 1 907 . 1 1 68 68 PHE HZ H 1 7.086 0.02 . 1 . . . A 90 PHE HZ . 25536 1 908 . 1 1 68 68 PHE C C 13 170.337 0.3 . 1 . . . A 90 PHE C . 25536 1 909 . 1 1 68 68 PHE CA C 13 57.198 0.3 . 1 . . . A 90 PHE CA . 25536 1 910 . 1 1 68 68 PHE CB C 13 40.412 0.3 . 1 . . . A 90 PHE CB . 25536 1 911 . 1 1 68 68 PHE CD1 C 13 132.331 0.3 . 1 . . . A 90 PHE CD1 . 25536 1 912 . 1 1 68 68 PHE CD2 C 13 132.331 0.3 . 1 . . . A 90 PHE CD2 . 25536 1 913 . 1 1 68 68 PHE CE1 C 13 130.193 0.3 . 1 . . . A 90 PHE CE1 . 25536 1 914 . 1 1 68 68 PHE CE2 C 13 130.193 0.3 . 1 . . . A 90 PHE CE2 . 25536 1 915 . 1 1 68 68 PHE CZ C 13 128.525 0.3 . 1 . . . A 90 PHE CZ . 25536 1 916 . 1 1 68 68 PHE N N 15 115.159 0.3 . 1 . . . A 90 PHE N . 25536 1 917 . 1 1 69 69 SER H H 1 9.01 0.02 . 1 . . . A 91 SER H . 25536 1 918 . 1 1 69 69 SER HA H 1 5.35 0.02 . 1 . . . A 91 SER HA . 25536 1 919 . 1 1 69 69 SER HB2 H 1 4.023 0.02 . 2 . . . A 91 SER HB2 . 25536 1 920 . 1 1 69 69 SER HB3 H 1 3.536 0.02 . 2 . . . A 91 SER HB3 . 25536 1 921 . 1 1 69 69 SER C C 13 178.1 0.3 . 1 . . . A 91 SER C . 25536 1 922 . 1 1 69 69 SER CA C 13 54.748 0.3 . 1 . . . A 91 SER CA . 25536 1 923 . 1 1 69 69 SER CB C 13 65.325 0.3 . 1 . . . A 91 SER CB . 25536 1 924 . 1 1 69 69 SER N N 15 113.637 0.3 . 1 . . . A 91 SER N . 25536 1 925 . 1 1 70 70 VAL H H 1 8.948 0.02 . 1 . . . A 92 VAL H . 25536 1 926 . 1 1 70 70 VAL HA H 1 3.908 0.02 . 1 . . . A 92 VAL HA . 25536 1 927 . 1 1 70 70 VAL HB H 1 2.068 0.02 . 1 . . . A 92 VAL HB . 25536 1 928 . 1 1 70 70 VAL HG11 H 1 0.804 0.02 . 2 . . . A 92 VAL HG11 . 25536 1 929 . 1 1 70 70 VAL HG12 H 1 0.804 0.02 . 2 . . . A 92 VAL HG12 . 25536 1 930 . 1 1 70 70 VAL HG13 H 1 0.804 0.02 . 2 . . . A 92 VAL HG13 . 25536 1 931 . 1 1 70 70 VAL HG21 H 1 0.241 0.02 . 2 . . . A 92 VAL HG21 . 25536 1 932 . 1 1 70 70 VAL HG22 H 1 0.241 0.02 . 2 . . . A 92 VAL HG22 . 25536 1 933 . 1 1 70 70 VAL HG23 H 1 0.241 0.02 . 2 . . . A 92 VAL HG23 . 25536 1 934 . 1 1 70 70 VAL C C 13 175.704 0.3 . 1 . . . A 92 VAL C . 25536 1 935 . 1 1 70 70 VAL CA C 13 64 0.3 . 1 . . . A 92 VAL CA . 25536 1 936 . 1 1 70 70 VAL CB C 13 30.8 0.3 . 1 . . . A 92 VAL CB . 25536 1 937 . 1 1 70 70 VAL CG1 C 13 22.81 0.3 . 1 . . . A 92 VAL CG1 . 25536 1 938 . 1 1 70 70 VAL CG2 C 13 18.555 0.3 . 1 . . . A 92 VAL CG2 . 25536 1 939 . 1 1 70 70 VAL N N 15 120.56 0.3 . 1 . . . A 92 VAL N . 25536 1 940 . 1 1 71 71 LYS H H 1 8.086 0.02 . 1 . . . A 93 LYS H . 25536 1 941 . 1 1 71 71 LYS HA H 1 3.947 0.02 . 1 . . . A 93 LYS HA . 25536 1 942 . 1 1 71 71 LYS HB2 H 1 1.731 0.02 . 2 . . . A 93 LYS HB2 . 25536 1 943 . 1 1 71 71 LYS HB3 H 1 1.395 0.02 . 2 . . . A 93 LYS HB3 . 25536 1 944 . 1 1 71 71 LYS HG2 H 1 1.061 0.02 . 2 . . . A 93 LYS HG2 . 25536 1 945 . 1 1 71 71 LYS HG3 H 1 0.941 0.02 . 2 . . . A 93 LYS HG3 . 25536 1 946 . 1 1 71 71 LYS HD2 H 1 1.245 0.02 . 2 . . . A 93 LYS HD2 . 25536 1 947 . 1 1 71 71 LYS HD3 H 1 1.115 0.02 . 2 . . . A 93 LYS HD3 . 25536 1 948 . 1 1 71 71 LYS HE2 H 1 2.25 0.02 . 1 . . . A 93 LYS HE2 . 25536 1 949 . 1 1 71 71 LYS HE3 H 1 2.25 0.02 . 1 . . . A 93 LYS HE3 . 25536 1 950 . 1 1 71 71 LYS HZ1 H 1 7.097 0.02 . 1 . . . A 93 LYS HZ1 . 25536 1 951 . 1 1 71 71 LYS HZ2 H 1 7.097 0.02 . 1 . . . A 93 LYS HZ2 . 25536 1 952 . 1 1 71 71 LYS HZ3 H 1 7.097 0.02 . 1 . . . A 93 LYS HZ3 . 25536 1 953 . 1 1 71 71 LYS C C 13 177.088 0.3 . 1 . . . A 93 LYS C . 25536 1 954 . 1 1 71 71 LYS CA C 13 57.699 0.3 . 1 . . . A 93 LYS CA . 25536 1 955 . 1 1 71 71 LYS CB C 13 32.258 0.3 . 1 . . . A 93 LYS CB . 25536 1 956 . 1 1 71 71 LYS CG C 13 25.927 0.3 . 1 . . . A 93 LYS CG . 25536 1 957 . 1 1 71 71 LYS CD C 13 29.08 0.3 . 1 . . . A 93 LYS CD . 25536 1 958 . 1 1 71 71 LYS CE C 13 41.712 0.3 . 1 . . . A 93 LYS CE . 25536 1 959 . 1 1 71 71 LYS N N 15 116.481 0.3 . 1 . . . A 93 LYS N . 25536 1 960 . 1 1 72 72 ASP H H 1 7.399 0.02 . 1 . . . A 94 ASP H . 25536 1 961 . 1 1 72 72 ASP HA H 1 4.942 0.02 . 1 . . . A 94 ASP HA . 25536 1 962 . 1 1 72 72 ASP HB2 H 1 2.795 0.02 . 2 . . . A 94 ASP HB2 . 25536 1 963 . 1 1 72 72 ASP HB3 H 1 2.464 0.02 . 2 . . . A 94 ASP HB3 . 25536 1 964 . 1 1 72 72 ASP C C 13 173.021 0.3 . 1 . . . A 94 ASP C . 25536 1 965 . 1 1 72 72 ASP CA C 13 51.589 0.3 . 1 . . . A 94 ASP CA . 25536 1 966 . 1 1 72 72 ASP CB C 13 41.445 0.3 . 1 . . . A 94 ASP CB . 25536 1 967 . 1 1 72 72 ASP N N 15 114.885 0.3 . 1 . . . A 94 ASP N . 25536 1 968 . 1 1 73 73 PRO HA H 1 4.418 0.02 . 1 . . . A 95 PRO HA . 25536 1 969 . 1 1 73 73 PRO HB2 H 1 1.921 0.02 . 1 . . . A 95 PRO HB2 . 25536 1 970 . 1 1 73 73 PRO HB3 H 1 1.921 0.02 . 1 . . . A 95 PRO HB3 . 25536 1 971 . 1 1 73 73 PRO HG2 H 1 1.941 0.02 . 2 . . . A 95 PRO HG2 . 25536 1 972 . 1 1 73 73 PRO HG3 H 1 1.826 0.02 . 2 . . . A 95 PRO HG3 . 25536 1 973 . 1 1 73 73 PRO HD2 H 1 3.681 0.02 . 2 . . . A 95 PRO HD2 . 25536 1 974 . 1 1 73 73 PRO HD3 H 1 3.332 0.02 . 2 . . . A 95 PRO HD3 . 25536 1 975 . 1 1 73 73 PRO CA C 13 63.647 0.3 . 1 . . . A 95 PRO CA . 25536 1 976 . 1 1 73 73 PRO CB C 13 32.76 0.3 . 1 . . . A 95 PRO CB . 25536 1 977 . 1 1 73 73 PRO CG C 13 26.907 0.3 . 1 . . . A 95 PRO CG . 25536 1 978 . 1 1 73 73 PRO CD C 13 49.942 0.3 . 1 . . . A 95 PRO CD . 25536 1 979 . 1 1 74 74 SER H H 1 8.052 0.02 . 1 . . . A 96 SER H . 25536 1 980 . 1 1 74 74 SER HA H 1 4.219 0.02 . 1 . . . A 96 SER HA . 25536 1 981 . 1 1 74 74 SER HB2 H 1 3.977 0.02 . 1 . . . A 96 SER HB2 . 25536 1 982 . 1 1 74 74 SER HB3 H 1 3.977 0.02 . 1 . . . A 96 SER HB3 . 25536 1 983 . 1 1 74 74 SER C C 13 173.615 0.3 . 1 . . . A 96 SER C . 25536 1 984 . 1 1 74 74 SER CA C 13 64.525 0.3 . 1 . . . A 96 SER CA . 25536 1 985 . 1 1 74 74 SER CB C 13 61.994 0.3 . 1 . . . A 96 SER CB . 25536 1 986 . 1 1 74 74 SER N N 15 118.79 0.3 . 1 . . . A 96 SER N . 25536 1 987 . 1 1 75 75 PRO HA H 1 4.347 0.02 . 1 . . . A 97 PRO HA . 25536 1 988 . 1 1 75 75 PRO HB2 H 1 2.179 0.02 . 2 . . . A 97 PRO HB2 . 25536 1 989 . 1 1 75 75 PRO HB3 H 1 1.182 0.02 . 2 . . . A 97 PRO HB3 . 25536 1 990 . 1 1 75 75 PRO HG2 H 1 1.955 0.02 . 2 . . . A 97 PRO HG2 . 25536 1 991 . 1 1 75 75 PRO HG3 H 1 1.778 0.02 . 2 . . . A 97 PRO HG3 . 25536 1 992 . 1 1 75 75 PRO HD2 H 1 3.733 0.02 . 1 . . . A 97 PRO HD2 . 25536 1 993 . 1 1 75 75 PRO HD3 H 1 3.733 0.02 . 1 . . . A 97 PRO HD3 . 25536 1 994 . 1 1 75 75 PRO CA C 13 66.016 0.3 . 1 . . . A 97 PRO CA . 25536 1 995 . 1 1 75 75 PRO CB C 13 31.612 0.3 . 1 . . . A 97 PRO CB . 25536 1 996 . 1 1 75 75 PRO CG C 13 28.49 0.3 . 1 . . . A 97 PRO CG . 25536 1 997 . 1 1 75 75 PRO CD C 13 50.924 0.3 . 1 . . . A 97 PRO CD . 25536 1 998 . 1 1 76 76 LEU H H 1 7.076 0.02 . 1 . . . A 98 LEU H . 25536 1 999 . 1 1 76 76 LEU HA H 1 3.596 0.02 . 1 . . . A 98 LEU HA . 25536 1 1000 . 1 1 76 76 LEU HB2 H 1 1.51 0.02 . 2 . . . A 98 LEU HB2 . 25536 1 1001 . 1 1 76 76 LEU HB3 H 1 0.813 0.02 . 2 . . . A 98 LEU HB3 . 25536 1 1002 . 1 1 76 76 LEU HG H 1 1.156 0.02 . 1 . . . A 98 LEU HG . 25536 1 1003 . 1 1 76 76 LEU HD11 H 1 0.497 0.02 . 2 . . . A 98 LEU HD11 . 25536 1 1004 . 1 1 76 76 LEU HD12 H 1 0.497 0.02 . 2 . . . A 98 LEU HD12 . 25536 1 1005 . 1 1 76 76 LEU HD13 H 1 0.497 0.02 . 2 . . . A 98 LEU HD13 . 25536 1 1006 . 1 1 76 76 LEU HD21 H 1 0.508 0.02 . 2 . . . A 98 LEU HD21 . 25536 1 1007 . 1 1 76 76 LEU HD22 H 1 0.508 0.02 . 2 . . . A 98 LEU HD22 . 25536 1 1008 . 1 1 76 76 LEU HD23 H 1 0.508 0.02 . 2 . . . A 98 LEU HD23 . 25536 1 1009 . 1 1 76 76 LEU C C 13 178.196 0.3 . 1 . . . A 98 LEU C . 25536 1 1010 . 1 1 76 76 LEU CA C 13 57.284 0.3 . 1 . . . A 98 LEU CA . 25536 1 1011 . 1 1 76 76 LEU CB C 13 41.409 0.3 . 1 . . . A 98 LEU CB . 25536 1 1012 . 1 1 76 76 LEU CG C 13 27.314 0.3 . 1 . . . A 98 LEU CG . 25536 1 1013 . 1 1 76 76 LEU CD1 C 13 25.47 0.3 . 1 . . . A 98 LEU CD1 . 25536 1 1014 . 1 1 76 76 LEU CD2 C 13 24.056 0.3 . 1 . . . A 98 LEU CD2 . 25536 1 1015 . 1 1 76 76 LEU N N 15 117.938 0.3 . 1 . . . A 98 LEU N . 25536 1 1016 . 1 1 77 77 TYR H H 1 7.547 0.02 . 1 . . . A 99 TYR H . 25536 1 1017 . 1 1 77 77 TYR HA H 1 4.15 0.02 . 1 . . . A 99 TYR HA . 25536 1 1018 . 1 1 77 77 TYR HB2 H 1 3.069 0.02 . 2 . . . A 99 TYR HB2 . 25536 1 1019 . 1 1 77 77 TYR HB3 H 1 2.849 0.02 . 2 . . . A 99 TYR HB3 . 25536 1 1020 . 1 1 77 77 TYR HD1 H 1 6.942 0.02 . 1 . . . A 99 TYR HD1 . 25536 1 1021 . 1 1 77 77 TYR HD2 H 1 6.942 0.02 . 1 . . . A 99 TYR HD2 . 25536 1 1022 . 1 1 77 77 TYR HE1 H 1 6.721 0.02 . 1 . . . A 99 TYR HE1 . 25536 1 1023 . 1 1 77 77 TYR HE2 H 1 6.721 0.02 . 1 . . . A 99 TYR HE2 . 25536 1 1024 . 1 1 77 77 TYR C C 13 178.767 0.3 . 1 . . . A 99 TYR C . 25536 1 1025 . 1 1 77 77 TYR CA C 13 61.223 0.3 . 1 . . . A 99 TYR CA . 25536 1 1026 . 1 1 77 77 TYR CB C 13 37.038 0.3 . 1 . . . A 99 TYR CB . 25536 1 1027 . 1 1 77 77 TYR CD1 C 13 131.769 0.3 . 1 . . . A 99 TYR CD1 . 25536 1 1028 . 1 1 77 77 TYR CD2 C 13 131.769 0.3 . 1 . . . A 99 TYR CD2 . 25536 1 1029 . 1 1 77 77 TYR CE1 C 13 118.2 0.3 . 1 . . . A 99 TYR CE1 . 25536 1 1030 . 1 1 77 77 TYR CE2 C 13 118.2 0.3 . 1 . . . A 99 TYR CE2 . 25536 1 1031 . 1 1 77 77 TYR N N 15 117.957 0.3 . 1 . . . A 99 TYR N . 25536 1 1032 . 1 1 78 78 ASP H H 1 8.292 0.02 . 1 . . . A 100 ASP H . 25536 1 1033 . 1 1 78 78 ASP HA H 1 4.326 0.02 . 1 . . . A 100 ASP HA . 25536 1 1034 . 1 1 78 78 ASP HB2 H 1 2.597 0.02 . 2 . . . A 100 ASP HB2 . 25536 1 1035 . 1 1 78 78 ASP HB3 H 1 2.519 0.02 . 2 . . . A 100 ASP HB3 . 25536 1 1036 . 1 1 78 78 ASP C C 13 177.737 0.3 . 1 . . . A 100 ASP C . 25536 1 1037 . 1 1 78 78 ASP CA C 13 57.875 0.3 . 1 . . . A 100 ASP CA . 25536 1 1038 . 1 1 78 78 ASP CB C 13 41.141 0.3 . 1 . . . A 100 ASP CB . 25536 1 1039 . 1 1 78 78 ASP N N 15 119.536 0.3 . 1 . . . A 100 ASP N . 25536 1 1040 . 1 1 79 79 MET H H 1 7.226 0.02 . 1 . . . A 101 MET H . 25536 1 1041 . 1 1 79 79 MET HA H 1 3.964 0.02 . 1 . . . A 101 MET HA . 25536 1 1042 . 1 1 79 79 MET HB2 H 1 2.09 0.02 . 1 . . . A 101 MET HB2 . 25536 1 1043 . 1 1 79 79 MET HB3 H 1 2.09 0.02 . 1 . . . A 101 MET HB3 . 25536 1 1044 . 1 1 79 79 MET HG2 H 1 2.248 0.02 . 1 . . . A 101 MET HG2 . 25536 1 1045 . 1 1 79 79 MET HG3 H 1 2.248 0.02 . 1 . . . A 101 MET HG3 . 25536 1 1046 . 1 1 79 79 MET HE1 H 1 1.654 0.02 . 1 . . . A 101 MET HE1 . 25536 1 1047 . 1 1 79 79 MET HE2 H 1 1.654 0.02 . 1 . . . A 101 MET HE2 . 25536 1 1048 . 1 1 79 79 MET HE3 H 1 1.654 0.02 . 1 . . . A 101 MET HE3 . 25536 1 1049 . 1 1 79 79 MET C C 13 180.006 0.3 . 1 . . . A 101 MET C . 25536 1 1050 . 1 1 79 79 MET CA C 13 59.71 0.3 . 1 . . . A 101 MET CA . 25536 1 1051 . 1 1 79 79 MET CB C 13 31.642 0.3 . 1 . . . A 101 MET CB . 25536 1 1052 . 1 1 79 79 MET CG C 13 31.287 0.3 . 1 . . . A 101 MET CG . 25536 1 1053 . 1 1 79 79 MET CE C 13 17.353 0.3 . 1 . . . A 101 MET CE . 25536 1 1054 . 1 1 79 79 MET N N 15 118.757 0.3 . 1 . . . A 101 MET N . 25536 1 1055 . 1 1 80 80 LEU H H 1 8.472 0.02 . 1 . . . A 102 LEU H . 25536 1 1056 . 1 1 80 80 LEU HA H 1 3.696 0.02 . 1 . . . A 102 LEU HA . 25536 1 1057 . 1 1 80 80 LEU HB2 H 1 1.895 0.02 . 2 . . . A 102 LEU HB2 . 25536 1 1058 . 1 1 80 80 LEU HB3 H 1 1.351 0.02 . 2 . . . A 102 LEU HB3 . 25536 1 1059 . 1 1 80 80 LEU HG H 1 1.702 0.02 . 1 . . . A 102 LEU HG . 25536 1 1060 . 1 1 80 80 LEU HD11 H 1 0.629 0.02 . 2 . . . A 102 LEU HD11 . 25536 1 1061 . 1 1 80 80 LEU HD12 H 1 0.629 0.02 . 2 . . . A 102 LEU HD12 . 25536 1 1062 . 1 1 80 80 LEU HD13 H 1 0.629 0.02 . 2 . . . A 102 LEU HD13 . 25536 1 1063 . 1 1 80 80 LEU HD21 H 1 0.631 0.02 . 2 . . . A 102 LEU HD21 . 25536 1 1064 . 1 1 80 80 LEU HD22 H 1 0.631 0.02 . 2 . . . A 102 LEU HD22 . 25536 1 1065 . 1 1 80 80 LEU HD23 H 1 0.631 0.02 . 2 . . . A 102 LEU HD23 . 25536 1 1066 . 1 1 80 80 LEU C C 13 178.566 0.3 . 1 . . . A 102 LEU C . 25536 1 1067 . 1 1 80 80 LEU CA C 13 58.927 0.3 . 1 . . . A 102 LEU CA . 25536 1 1068 . 1 1 80 80 LEU CB C 13 41.485 0.3 . 1 . . . A 102 LEU CB . 25536 1 1069 . 1 1 80 80 LEU CG C 13 26.808 0.3 . 1 . . . A 102 LEU CG . 25536 1 1070 . 1 1 80 80 LEU CD1 C 13 24.753 0.3 . 1 . . . A 102 LEU CD1 . 25536 1 1071 . 1 1 80 80 LEU CD2 C 13 23.684 0.3 . 1 . . . A 102 LEU CD2 . 25536 1 1072 . 1 1 80 80 LEU N N 15 121.624 0.3 . 1 . . . A 102 LEU N . 25536 1 1073 . 1 1 81 81 ARG H H 1 7.932 0.02 . 1 . . . A 103 ARG H . 25536 1 1074 . 1 1 81 81 ARG HA H 1 3.97 0.02 . 1 . . . A 103 ARG HA . 25536 1 1075 . 1 1 81 81 ARG HB2 H 1 1.892 0.02 . 1 . . . A 103 ARG HB2 . 25536 1 1076 . 1 1 81 81 ARG HB3 H 1 1.892 0.02 . 1 . . . A 103 ARG HB3 . 25536 1 1077 . 1 1 81 81 ARG HG2 H 1 1.728 0.02 . 2 . . . A 103 ARG HG2 . 25536 1 1078 . 1 1 81 81 ARG HG3 H 1 1.567 0.02 . 2 . . . A 103 ARG HG3 . 25536 1 1079 . 1 1 81 81 ARG HD2 H 1 3.148 0.02 . 1 . . . A 103 ARG HD2 . 25536 1 1080 . 1 1 81 81 ARG HD3 H 1 3.148 0.02 . 1 . . . A 103 ARG HD3 . 25536 1 1081 . 1 1 81 81 ARG HE H 1 7.208 0.02 . 1 . . . A 103 ARG HE . 25536 1 1082 . 1 1 81 81 ARG C C 13 178.818 0.3 . 1 . . . A 103 ARG C . 25536 1 1083 . 1 1 81 81 ARG CA C 13 59.503 0.3 . 1 . . . A 103 ARG CA . 25536 1 1084 . 1 1 81 81 ARG CB C 13 30.295 0.3 . 1 . . . A 103 ARG CB . 25536 1 1085 . 1 1 81 81 ARG CG C 13 28.272 0.3 . 1 . . . A 103 ARG CG . 25536 1 1086 . 1 1 81 81 ARG CD C 13 43.719 0.3 . 1 . . . A 103 ARG CD . 25536 1 1087 . 1 1 81 81 ARG N N 15 117.111 0.3 . 1 . . . A 103 ARG N . 25536 1 1088 . 1 1 82 82 LYS H H 1 7.157 0.02 . 1 . . . A 104 LYS H . 25536 1 1089 . 1 1 82 82 LYS HA H 1 4.222 0.02 . 1 . . . A 104 LYS HA . 25536 1 1090 . 1 1 82 82 LYS HB2 H 1 1.874 0.02 . 2 . . . A 104 LYS HB2 . 25536 1 1091 . 1 1 82 82 LYS HB3 H 1 1.719 0.02 . 2 . . . A 104 LYS HB3 . 25536 1 1092 . 1 1 82 82 LYS HG2 H 1 1.523 0.02 . 2 . . . A 104 LYS HG2 . 25536 1 1093 . 1 1 82 82 LYS HG3 H 1 1.389 0.02 . 2 . . . A 104 LYS HG3 . 25536 1 1094 . 1 1 82 82 LYS HD2 H 1 1.733 0.02 . 1 . . . A 104 LYS HD2 . 25536 1 1095 . 1 1 82 82 LYS HD3 H 1 1.733 0.02 . 1 . . . A 104 LYS HD3 . 25536 1 1096 . 1 1 82 82 LYS HE2 H 1 2.865 0.02 . 2 . . . A 104 LYS HE2 . 25536 1 1097 . 1 1 82 82 LYS HE3 H 1 2.771 0.02 . 2 . . . A 104 LYS HE3 . 25536 1 1098 . 1 1 82 82 LYS C C 13 177.556 0.3 . 1 . . . A 104 LYS C . 25536 1 1099 . 1 1 82 82 LYS CA C 13 57.96 0.3 . 1 . . . A 104 LYS CA . 25536 1 1100 . 1 1 82 82 LYS CB C 13 34.227 0.3 . 1 . . . A 104 LYS CB . 25536 1 1101 . 1 1 82 82 LYS CG C 13 25.817 0.3 . 1 . . . A 104 LYS CG . 25536 1 1102 . 1 1 82 82 LYS CD C 13 30.033 0.3 . 1 . . . A 104 LYS CD . 25536 1 1103 . 1 1 82 82 LYS CE C 13 42.565 0.3 . 1 . . . A 104 LYS CE . 25536 1 1104 . 1 1 82 82 LYS N N 15 114.172 0.3 . 1 . . . A 104 LYS N . 25536 1 1105 . 1 1 83 83 ASN H H 1 7.665 0.02 . 1 . . . A 105 ASN H . 25536 1 1106 . 1 1 83 83 ASN HA H 1 4.731 0.02 . 1 . . . A 105 ASN HA . 25536 1 1107 . 1 1 83 83 ASN HB2 H 1 2.737 0.02 . 2 . . . A 105 ASN HB2 . 25536 1 1108 . 1 1 83 83 ASN HB3 H 1 2.381 0.02 . 2 . . . A 105 ASN HB3 . 25536 1 1109 . 1 1 83 83 ASN HD21 H 1 7.523 0.02 . 1 . . . A 105 ASN HD21 . 25536 1 1110 . 1 1 83 83 ASN HD22 H 1 6.846 0.02 . 1 . . . A 105 ASN HD22 . 25536 1 1111 . 1 1 83 83 ASN C C 13 172.822 0.3 . 1 . . . A 105 ASN C . 25536 1 1112 . 1 1 83 83 ASN CA C 13 54.843 0.3 . 1 . . . A 105 ASN CA . 25536 1 1113 . 1 1 83 83 ASN CB C 13 42.645 0.3 . 1 . . . A 105 ASN CB . 25536 1 1114 . 1 1 83 83 ASN N N 15 114.145 0.3 . 1 . . . A 105 ASN N . 25536 1 1115 . 1 1 83 83 ASN ND2 N 15 112.177 0.3 . 1 . . . A 105 ASN ND2 . 25536 1 1116 . 1 1 84 84 LEU H H 1 7.439 0.02 . 1 . . . A 106 LEU H . 25536 1 1117 . 1 1 84 84 LEU HA H 1 4.671 0.02 . 1 . . . A 106 LEU HA . 25536 1 1118 . 1 1 84 84 LEU HB2 H 1 1.905 0.02 . 2 . . . A 106 LEU HB2 . 25536 1 1119 . 1 1 84 84 LEU HB3 H 1 0.958 0.02 . 2 . . . A 106 LEU HB3 . 25536 1 1120 . 1 1 84 84 LEU HG H 1 1.844 0.02 . 1 . . . A 106 LEU HG . 25536 1 1121 . 1 1 84 84 LEU HD11 H 1 0.805 0.02 . 2 . . . A 106 LEU HD11 . 25536 1 1122 . 1 1 84 84 LEU HD12 H 1 0.805 0.02 . 2 . . . A 106 LEU HD12 . 25536 1 1123 . 1 1 84 84 LEU HD13 H 1 0.805 0.02 . 2 . . . A 106 LEU HD13 . 25536 1 1124 . 1 1 84 84 LEU HD21 H 1 0.68 0.02 . 2 . . . A 106 LEU HD21 . 25536 1 1125 . 1 1 84 84 LEU HD22 H 1 0.68 0.02 . 2 . . . A 106 LEU HD22 . 25536 1 1126 . 1 1 84 84 LEU HD23 H 1 0.68 0.02 . 2 . . . A 106 LEU HD23 . 25536 1 1127 . 1 1 84 84 LEU C C 13 175.658 0.3 . 1 . . . A 106 LEU C . 25536 1 1128 . 1 1 84 84 LEU CA C 13 54.158 0.3 . 1 . . . A 106 LEU CA . 25536 1 1129 . 1 1 84 84 LEU CB C 13 43.565 0.3 . 1 . . . A 106 LEU CB . 25536 1 1130 . 1 1 84 84 LEU CG C 13 25.767 0.3 . 1 . . . A 106 LEU CG . 25536 1 1131 . 1 1 84 84 LEU CD1 C 13 26.457 0.3 . 1 . . . A 106 LEU CD1 . 25536 1 1132 . 1 1 84 84 LEU CD2 C 13 23.743 0.3 . 1 . . . A 106 LEU CD2 . 25536 1 1133 . 1 1 84 84 LEU N N 15 118.6 0.3 . 1 . . . A 106 LEU N . 25536 1 1134 . 1 1 85 85 VAL H H 1 8.182 0.02 . 1 . . . A 107 VAL H . 25536 1 1135 . 1 1 85 85 VAL HA H 1 4.208 0.02 . 1 . . . A 107 VAL HA . 25536 1 1136 . 1 1 85 85 VAL HB H 1 2.127 0.02 . 1 . . . A 107 VAL HB . 25536 1 1137 . 1 1 85 85 VAL HG11 H 1 0.895 0.02 . 2 . . . A 107 VAL HG11 . 25536 1 1138 . 1 1 85 85 VAL HG12 H 1 0.895 0.02 . 2 . . . A 107 VAL HG12 . 25536 1 1139 . 1 1 85 85 VAL HG13 H 1 0.895 0.02 . 2 . . . A 107 VAL HG13 . 25536 1 1140 . 1 1 85 85 VAL HG21 H 1 0.869 0.02 . 2 . . . A 107 VAL HG21 . 25536 1 1141 . 1 1 85 85 VAL HG22 H 1 0.869 0.02 . 2 . . . A 107 VAL HG22 . 25536 1 1142 . 1 1 85 85 VAL HG23 H 1 0.869 0.02 . 2 . . . A 107 VAL HG23 . 25536 1 1143 . 1 1 85 85 VAL C C 13 176.054 0.3 . 1 . . . A 107 VAL C . 25536 1 1144 . 1 1 85 85 VAL CA C 13 62.216 0.3 . 1 . . . A 107 VAL CA . 25536 1 1145 . 1 1 85 85 VAL CB C 13 33.58 0.3 . 1 . . . A 107 VAL CB . 25536 1 1146 . 1 1 85 85 VAL CG1 C 13 21.476 0.3 . 1 . . . A 107 VAL CG1 . 25536 1 1147 . 1 1 85 85 VAL CG2 C 13 21.247 0.3 . 1 . . . A 107 VAL CG2 . 25536 1 1148 . 1 1 85 85 VAL N N 15 122.739 0.3 . 1 . . . A 107 VAL N . 25536 1 1149 . 1 1 86 86 THR H H 1 8.524 0.02 . 1 . . . A 108 THR H . 25536 1 1150 . 1 1 86 86 THR HA H 1 4.336 0.02 . 1 . . . A 108 THR HA . 25536 1 1151 . 1 1 86 86 THR HB H 1 4.113 0.02 . 1 . . . A 108 THR HB . 25536 1 1152 . 1 1 86 86 THR HG21 H 1 1.155 0.02 . 1 . . . A 108 THR HG21 . 25536 1 1153 . 1 1 86 86 THR HG22 H 1 1.155 0.02 . 1 . . . A 108 THR HG22 . 25536 1 1154 . 1 1 86 86 THR HG23 H 1 1.155 0.02 . 1 . . . A 108 THR HG23 . 25536 1 1155 . 1 1 86 86 THR C C 13 174.216 0.3 . 1 . . . A 108 THR C . 25536 1 1156 . 1 1 86 86 THR CA C 13 62.726 0.3 . 1 . . . A 108 THR CA . 25536 1 1157 . 1 1 86 86 THR CB C 13 70.08 0.3 . 1 . . . A 108 THR CB . 25536 1 1158 . 1 1 86 86 THR CG2 C 13 22.015 0.3 . 1 . . . A 108 THR CG2 . 25536 1 1159 . 1 1 86 86 THR N N 15 120.854 0.3 . 1 . . . A 108 THR N . 25536 1 1160 . 1 1 87 87 LEU H H 1 8.313 0.02 . 1 . . . A 109 LEU H . 25536 1 1161 . 1 1 87 87 LEU HA H 1 4.352 0.02 . 1 . . . A 109 LEU HA . 25536 1 1162 . 1 1 87 87 LEU HB2 H 1 1.541 0.02 . 1 . . . A 109 LEU HB2 . 25536 1 1163 . 1 1 87 87 LEU HB3 H 1 1.541 0.02 . 1 . . . A 109 LEU HB3 . 25536 1 1164 . 1 1 87 87 LEU HG H 1 1.577 0.02 . 1 . . . A 109 LEU HG . 25536 1 1165 . 1 1 87 87 LEU HD11 H 1 0.801 0.02 . 2 . . . A 109 LEU HD11 . 25536 1 1166 . 1 1 87 87 LEU HD12 H 1 0.801 0.02 . 2 . . . A 109 LEU HD12 . 25536 1 1167 . 1 1 87 87 LEU HD13 H 1 0.801 0.02 . 2 . . . A 109 LEU HD13 . 25536 1 1168 . 1 1 87 87 LEU HD21 H 1 0.775 0.02 . 2 . . . A 109 LEU HD21 . 25536 1 1169 . 1 1 87 87 LEU HD22 H 1 0.775 0.02 . 2 . . . A 109 LEU HD22 . 25536 1 1170 . 1 1 87 87 LEU HD23 H 1 0.775 0.02 . 2 . . . A 109 LEU HD23 . 25536 1 1171 . 1 1 87 87 LEU C C 13 176.523 0.3 . 1 . . . A 109 LEU C . 25536 1 1172 . 1 1 87 87 LEU CA C 13 55.047 0.3 . 1 . . . A 109 LEU CA . 25536 1 1173 . 1 1 87 87 LEU CB C 13 42.59 0.3 . 1 . . . A 109 LEU CB . 25536 1 1174 . 1 1 87 87 LEU CG C 13 26.957 0.3 . 1 . . . A 109 LEU CG . 25536 1 1175 . 1 1 87 87 LEU CD1 C 13 25.617 0.3 . 1 . . . A 109 LEU CD1 . 25536 1 1176 . 1 1 87 87 LEU CD2 C 13 23.803 0.3 . 1 . . . A 109 LEU CD2 . 25536 1 1177 . 1 1 87 87 LEU N N 15 125.529 0.3 . 1 . . . A 109 LEU N . 25536 1 1178 . 1 1 88 88 ALA H H 1 8.257 0.02 . 1 . . . A 110 ALA H . 25536 1 1179 . 1 1 88 88 ALA HA H 1 4.366 0.02 . 1 . . . A 110 ALA HA . 25536 1 1180 . 1 1 88 88 ALA HB1 H 1 1.324 0.02 . 1 . . . A 110 ALA HB1 . 25536 1 1181 . 1 1 88 88 ALA HB2 H 1 1.324 0.02 . 1 . . . A 110 ALA HB2 . 25536 1 1182 . 1 1 88 88 ALA HB3 H 1 1.324 0.02 . 1 . . . A 110 ALA HB3 . 25536 1 1183 . 1 1 88 88 ALA C C 13 176.847 0.3 . 1 . . . A 110 ALA C . 25536 1 1184 . 1 1 88 88 ALA CA C 13 52.628 0.3 . 1 . . . A 110 ALA CA . 25536 1 1185 . 1 1 88 88 ALA CB C 13 19.706 0.3 . 1 . . . A 110 ALA CB . 25536 1 1186 . 1 1 88 88 ALA N N 15 125.099 0.3 . 1 . . . A 110 ALA N . 25536 1 1187 . 1 1 89 89 THR H H 1 7.684 0.02 . 1 . . . A 111 THR H . 25536 1 1188 . 1 1 89 89 THR HA H 1 4.057 0.02 . 1 . . . A 111 THR HA . 25536 1 1189 . 1 1 89 89 THR HB H 1 4.165 0.02 . 1 . . . A 111 THR HB . 25536 1 1190 . 1 1 89 89 THR HG21 H 1 1.077 0.02 . 1 . . . A 111 THR HG21 . 25536 1 1191 . 1 1 89 89 THR HG22 H 1 1.077 0.02 . 1 . . . A 111 THR HG22 . 25536 1 1192 . 1 1 89 89 THR HG23 H 1 1.077 0.02 . 1 . . . A 111 THR HG23 . 25536 1 1193 . 1 1 89 89 THR C C 13 179.289 0.3 . 1 . . . A 111 THR C . 25536 1 1194 . 1 1 89 89 THR CA C 13 63.226 0.3 . 1 . . . A 111 THR CA . 25536 1 1195 . 1 1 89 89 THR CB C 13 71.025 0.3 . 1 . . . A 111 THR CB . 25536 1 1196 . 1 1 89 89 THR CG2 C 13 22.288 0.3 . 1 . . . A 111 THR CG2 . 25536 1 1197 . 1 1 89 89 THR N N 15 118.258 0.3 . 1 . . . A 111 THR N . 25536 1 1198 . 2 2 1 1 CM7 H1 H 1 7.77 0.02 . 1 . . . . 200 CM7 H1 . 25536 1 1199 . 2 2 1 1 CM7 H7 H 1 5.739 0.02 . 1 . . . . 200 CM7 H7 . 25536 1 1200 . 2 2 1 1 CM7 H8 H 1 5.644 0.02 . 1 . . . . 200 CM7 H8 . 25536 1 1201 . 2 2 1 1 CM7 H9 H 1 4.789 0.02 . 1 . . . . 200 CM7 H9 . 25536 1 1202 . 2 2 1 1 CM7 HD1 H 1 6.961 0.02 . 1 . . . . 200 CM7 HD1 . 25536 1 1203 . 2 2 1 1 CM7 HD4 H 1 7.192 0.02 . 1 . . . . 200 CM7 HD4 . 25536 1 1204 . 2 2 1 1 CM7 HD5 H 1 6.718 0.02 . 1 . . . . 200 CM7 HD5 . 25536 1 1205 . 2 2 1 1 CM7 HE1 H 1 7.169 0.02 . 1 . . . . 200 CM7 HE1 . 25536 1 1206 . 2 2 1 1 CM7 HE5 H 1 6.938 0.02 . 1 . . . . 200 CM7 HE5 . 25536 1 1207 . 2 2 1 1 CM7 HE6 H 1 7.377 0.02 . 1 . . . . 200 CM7 HE6 . 25536 1 1208 . 2 2 1 1 CM7 HH2 H 1 2.858 0.02 . 1 . . . . 200 CM7 HH2 . 25536 1 1209 . 2 2 1 1 CM7 HH3 H 1 3.07 0.02 . 1 . . . . 200 CM7 HH3 . 25536 1 1210 . 2 2 1 1 CM7 HH4 H 1 3.576 0.02 . 1 . . . . 200 CM7 HH4 . 25536 1 1211 . 2 2 1 1 CM7 HHM H 1 1.172 0.02 . 1 . . . . 200 CM7 HHM . 25536 1 1212 . 2 2 1 1 CM7 HZ2 H 1 7.745 0.02 . 1 . . . . 200 CM7 HZ2 . 25536 1 stop_ save_