data_30006 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30006 _Entry.Title ; Solution structure of an octanoyl- loaded acyl carrier protein domain from module MLSA2 of the mycolactone polyketide synthase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-01-28 _Entry.Accession_date 2016-01-28 _Entry.Last_release_date 2016-03-14 _Entry.Original_release_date 2016-03-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.99 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Vance S. . . . 30006 2 O. Tkachenko O. . . . 30006 3 B. Thomas B. . . . 30006 4 M. Bassuni M. . . . 30006 5 H. Hong H. . . . 30006 6 D. Nietlispach D. . . . 30006 7 R. Broadhurst R. W. . . 30006 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Transferase . 30006 'acyl carrier protein mycolactone' . 30006 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30006 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 315 30006 '15N chemical shifts' 92 30006 '1H chemical shifts' 675 30006 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 . . 2016-03-14 . original BMRB . 30006 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5HV8 'BMRB Entry Tracking System' 30006 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30006 _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 ; The dynamics of a sticky swinging arm: studies of an acyl carrier protein domain from the mycolactone polyketide synthase ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Vance S. . . . 30006 1 2 O. Tkachenko O. . . . 30006 1 3 B. Thomas B. . . . 30006 1 4 M. Bassuni M. . . . 30006 1 5 H. Hong H. . . . 30006 1 6 D. Nietlispach D. . . . 30006 1 7 R. Broadhurst R. W. . . 30006 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30006 _Assembly.ID 1 _Assembly.Name 'Type I modular polyketide synthase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30006 1 2 66S 2 $entity_66S B B no . . . . . . 30006 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30006 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Type I modular polyketide synthase' _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 ; GSHMRLNGLSPQQQQQTLAT LVAAATATVLGHHTPESISP ATAFKDLGIDSLTALELRNT LTHNTGLDLPPTLIFDHPTP HALTQHLHTRLTQSH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10237.473 _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 2046 GLY . 30006 1 2 2047 SER . 30006 1 3 2048 HIS . 30006 1 4 2049 MET . 30006 1 5 2050 ARG . 30006 1 6 2051 LEU . 30006 1 7 2052 ASN . 30006 1 8 2053 GLY . 30006 1 9 2054 LEU . 30006 1 10 2055 SER . 30006 1 11 2056 PRO . 30006 1 12 2057 GLN . 30006 1 13 2058 GLN . 30006 1 14 2059 GLN . 30006 1 15 2060 GLN . 30006 1 16 2061 GLN . 30006 1 17 2062 THR . 30006 1 18 2063 LEU . 30006 1 19 2064 ALA . 30006 1 20 2065 THR . 30006 1 21 2066 LEU . 30006 1 22 2067 VAL . 30006 1 23 2068 ALA . 30006 1 24 2069 ALA . 30006 1 25 2070 ALA . 30006 1 26 2071 THR . 30006 1 27 2072 ALA . 30006 1 28 2073 THR . 30006 1 29 2074 VAL . 30006 1 30 2075 LEU . 30006 1 31 2076 GLY . 30006 1 32 2077 HIS . 30006 1 33 2078 HIS . 30006 1 34 2079 THR . 30006 1 35 2080 PRO . 30006 1 36 2081 GLU . 30006 1 37 2082 SER . 30006 1 38 2083 ILE . 30006 1 39 2084 SER . 30006 1 40 2085 PRO . 30006 1 41 2086 ALA . 30006 1 42 2087 THR . 30006 1 43 2088 ALA . 30006 1 44 2089 PHE . 30006 1 45 2090 LYS . 30006 1 46 2091 ASP . 30006 1 47 2092 LEU . 30006 1 48 2093 GLY . 30006 1 49 2094 ILE . 30006 1 50 2095 ASP . 30006 1 51 2096 SER . 30006 1 52 2097 LEU . 30006 1 53 2098 THR . 30006 1 54 2099 ALA . 30006 1 55 2100 LEU . 30006 1 56 2101 GLU . 30006 1 57 2102 LEU . 30006 1 58 2103 ARG . 30006 1 59 2104 ASN . 30006 1 60 2105 THR . 30006 1 61 2106 LEU . 30006 1 62 2107 THR . 30006 1 63 2108 HIS . 30006 1 64 2109 ASN . 30006 1 65 2110 THR . 30006 1 66 2111 GLY . 30006 1 67 2112 LEU . 30006 1 68 2113 ASP . 30006 1 69 2114 LEU . 30006 1 70 2115 PRO . 30006 1 71 2116 PRO . 30006 1 72 2117 THR . 30006 1 73 2118 LEU . 30006 1 74 2119 ILE . 30006 1 75 2120 PHE . 30006 1 76 2121 ASP . 30006 1 77 2122 HIS . 30006 1 78 2123 PRO . 30006 1 79 2124 THR . 30006 1 80 2125 PRO . 30006 1 81 2126 HIS . 30006 1 82 2127 ALA . 30006 1 83 2128 LEU . 30006 1 84 2129 THR . 30006 1 85 2130 GLN . 30006 1 86 2131 HIS . 30006 1 87 2132 LEU . 30006 1 88 2133 HIS . 30006 1 89 2134 THR . 30006 1 90 2135 ARG . 30006 1 91 2136 LEU . 30006 1 92 2137 THR . 30006 1 93 2138 GLN . 30006 1 94 2139 SER . 30006 1 95 2140 HIS . 30006 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 . GLY 1 1 30006 1 . SER 2 2 30006 1 . HIS 3 3 30006 1 . MET 4 4 30006 1 . ARG 5 5 30006 1 . LEU 6 6 30006 1 . ASN 7 7 30006 1 . GLY 8 8 30006 1 . LEU 9 9 30006 1 . SER 10 10 30006 1 . PRO 11 11 30006 1 . GLN 12 12 30006 1 . GLN 13 13 30006 1 . GLN 14 14 30006 1 . GLN 15 15 30006 1 . GLN 16 16 30006 1 . THR 17 17 30006 1 . LEU 18 18 30006 1 . ALA 19 19 30006 1 . THR 20 20 30006 1 . LEU 21 21 30006 1 . VAL 22 22 30006 1 . ALA 23 23 30006 1 . ALA 24 24 30006 1 . ALA 25 25 30006 1 . THR 26 26 30006 1 . ALA 27 27 30006 1 . THR 28 28 30006 1 . VAL 29 29 30006 1 . LEU 30 30 30006 1 . GLY 31 31 30006 1 . HIS 32 32 30006 1 . HIS 33 33 30006 1 . THR 34 34 30006 1 . PRO 35 35 30006 1 . GLU 36 36 30006 1 . SER 37 37 30006 1 . ILE 38 38 30006 1 . SER 39 39 30006 1 . PRO 40 40 30006 1 . ALA 41 41 30006 1 . THR 42 42 30006 1 . ALA 43 43 30006 1 . PHE 44 44 30006 1 . LYS 45 45 30006 1 . ASP 46 46 30006 1 . LEU 47 47 30006 1 . GLY 48 48 30006 1 . ILE 49 49 30006 1 . ASP 50 50 30006 1 . SER 51 51 30006 1 . LEU 52 52 30006 1 . THR 53 53 30006 1 . ALA 54 54 30006 1 . LEU 55 55 30006 1 . GLU 56 56 30006 1 . LEU 57 57 30006 1 . ARG 58 58 30006 1 . ASN 59 59 30006 1 . THR 60 60 30006 1 . LEU 61 61 30006 1 . THR 62 62 30006 1 . HIS 63 63 30006 1 . ASN 64 64 30006 1 . THR 65 65 30006 1 . GLY 66 66 30006 1 . LEU 67 67 30006 1 . ASP 68 68 30006 1 . LEU 69 69 30006 1 . PRO 70 70 30006 1 . PRO 71 71 30006 1 . THR 72 72 30006 1 . LEU 73 73 30006 1 . ILE 74 74 30006 1 . PHE 75 75 30006 1 . ASP 76 76 30006 1 . HIS 77 77 30006 1 . PRO 78 78 30006 1 . THR 79 79 30006 1 . PRO 80 80 30006 1 . HIS 81 81 30006 1 . ALA 82 82 30006 1 . LEU 83 83 30006 1 . THR 84 84 30006 1 . GLN 85 85 30006 1 . HIS 86 86 30006 1 . LEU 87 87 30006 1 . HIS 88 88 30006 1 . THR 89 89 30006 1 . ARG 90 90 30006 1 . LEU 91 91 30006 1 . THR 92 92 30006 1 . GLN 93 93 30006 1 . SER 94 94 30006 1 . HIS 95 95 30006 1 stop_ save_ save_entity_66S _Entity.Sf_category entity _Entity.Sf_framecode entity_66S _Entity.Entry_ID 30006 _Entity.ID 2 _Entity.BMRB_code 66S _Entity.Name 'S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' _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 66S _Entity.Nonpolymer_comp_label $chem_comp_66S _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 484.544 _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 'S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' BMRB 30006 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' BMRB 30006 2 66S 'Three letter code' 30006 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 66S $chem_comp_66S 30006 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 30006 _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 . 1809 . . 'Mycobacterium ulcerans' 'high GC Gram+' . . Bacteria . Mycobacterium ulcerans . . . . . . . . . . . 'mlsA2, MUP039c' . 30006 1 2 2 $entity_66S . 1809 . . 'Mycobacterium ulcerans' 'high GC Gram+' . . Bacteria . Mycobacterium ulcerans . . . . . . . . . . . mlsA2 . 30006 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 30006 _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 BL21(DE3)' . . 469008 . . . Tuner . Plasmid . . . . . . 30006 1 2 2 $entity_66S . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli 'Tuner (DE3)' . . PLASMID . . pET28 . . . 30006 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_66S _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_66S _Chem_comp.Entry_ID 30006 _Chem_comp.ID 66S _Chem_comp.Provenance PDB _Chem_comp.Name 'S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 66S _Chem_comp.PDB_code 66S _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2016-03-04 _Chem_comp.Modified_date 2016-03-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 66S _Chem_comp.Number_atoms_all 68 _Chem_comp.Number_atoms_nh 31 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C19 H37 N2 O8 P S' _Chem_comp.Formula_weight 484.544 _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 5HV8 _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 CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 2.0.4 30006 66S CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.4 30006 66S CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O SMILES_CANONICAL CACTVS 3.385 30006 66S CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O SMILES CACTVS 3.385 30006 66S ; InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m0/s1 ; InChI InChI 1.03 30006 66S JIQRMRIKUIPMRV-KRWDZBQOSA-N InChIKey InChI 1.03 30006 66S P(=O)(O)(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC)O SMILES ACDLabs 12.01 30006 66S 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 'S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate' 'SYSTEMATIC NAME' ACDLabs 12.01 30006 66S '~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] octanethioate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.4 30006 66S 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 P24 P24 P24 P1 . P . . N 0 . . . 1 no no . . . . -16.428 . -9.213 . 1.805 . -7.050 -2.730 0.451 1 . 30006 66S O26 O26 O26 O1 . O . . N 0 . . . 1 no no . . . . -16.339 . -9.389 . 3.273 . -5.906 -2.788 1.388 2 . 30006 66S O23 O23 O23 O2 . O . . N 0 . . . 1 no no . . . . -16.042 . -10.459 . 1.110 . -8.406 -2.461 1.276 3 . 30006 66S O27 O27 O27 O3 . O . . N 0 . . . 1 no no . . . . -17.877 . -8.693 . 1.358 . -6.819 -1.536 -0.605 4 . 30006 66S C28 C28 C28 C1 . C . . N 0 . . . 1 no no . . . . -18.534 . -9.338 . 0.217 . -6.570 -0.185 -0.211 5 . 30006 66S C29 C29 C29 C2 . C . . N 0 . . . 1 no no . . . . -19.635 . -10.337 . 0.721 . -6.398 0.686 -1.456 6 . 30006 66S C30 C30 C30 C3 . C . . N 0 . . . 1 no no . . . . -18.976 . -11.482 . 1.500 . -5.216 0.170 -2.280 7 . 30006 66S C31 C31 C31 C4 . C . . N 0 . . . 1 no no . . . . -20.364 . -10.928 . -0.491 . -7.673 0.628 -2.300 8 . 30006 66S C32 C32 C32 C5 . C . . R 0 . . . 1 no no . . . . -20.680 . -9.611 . 1.645 . -6.131 2.132 -1.034 9 . 30006 66S O33 O33 O33 O4 . O . . N 0 . . . 1 no no . . . . -20.122 . -9.420 . 2.948 . -7.288 2.658 -0.380 10 . 30006 66S C34 C34 C34 C6 . C . . N 0 . . . 1 no no . . . . -21.092 . -8.240 . 1.097 . -4.959 2.172 -0.088 11 . 30006 66S O35 O35 O35 O5 . O . . N 0 . . . 1 no no . . . . -21.124 . -7.963 . -0.092 . -5.128 2.467 1.076 12 . 30006 66S N36 N36 N36 N1 . N . . N 0 . . . 1 no no . . . . -21.422 . -7.346 . 2.035 . -3.722 1.880 -0.536 13 . 30006 66S C37 C37 C37 C7 . C . . N 0 . . . 1 no no . . . . -21.410 . -5.902 . 1.784 . -2.597 1.823 0.401 14 . 30006 66S C38 C38 C38 C8 . C . . N 0 . . . 1 no no . . . . -21.099 . -5.103 . 3.061 . -1.316 1.474 -0.360 15 . 30006 66S C39 C39 C39 C9 . C . . N 0 . . . 1 no no . . . . -20.124 . -3.991 . 2.754 . -0.160 1.416 0.605 16 . 30006 66S O40 O40 O40 O6 . O . . N 0 . . . 1 no no . . . . -20.397 . -3.046 . 2.034 . -0.342 1.633 1.784 17 . 30006 66S N41 N41 N41 N2 . N . . N 0 . . . 1 no no . . . . -18.927 . -4.110 . 3.338 . 1.077 1.124 0.156 18 . 30006 66S C42 C42 C42 C10 . C . . N 0 . . . 1 no no . . . . -17.981 . -5.177 . 2.988 . 2.202 1.067 1.094 19 . 30006 66S C43 C43 C43 C11 . C . . N 0 . . . 1 no no . . . . -16.533 . -4.670 . 2.988 . 3.483 0.718 0.333 20 . 30006 66S S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . -16.408 . -2.976 . 3.633 . 4.872 0.649 1.492 21 . 30006 66S C1 C1 C1 C12 . C . . N 0 . . . 1 no no . . . . -15.965 . -3.312 . 5.289 . 6.140 0.252 0.412 22 . 30006 66S O1 O1 O1 O7 . O . . N 0 . . . 1 no no . . . . -16.794 . -3.465 . 6.162 . 5.907 0.110 -0.771 23 . 30006 66S C2 C2 C2 C13 . C . . N 0 . . . 1 no no . . . . -14.485 . -3.393 . 5.537 . 7.544 0.080 0.929 24 . 30006 66S C3 C3 C3 C14 . C . . N 0 . . . 1 no no . . . . -14.089 . -4.832 . 5.888 . 8.477 -0.269 -0.232 25 . 30006 66S C4 C4 C4 C15 . C . . N 0 . . . 1 no no . . . . -13.402 . -4.884 . 7.266 . 9.903 -0.444 0.293 26 . 30006 66S C5 C5 C5 C16 . C . . N 0 . . . 1 no no . . . . -12.344 . -5.997 . 7.278 . 10.836 -0.792 -0.868 27 . 30006 66S C6 C6 C6 C17 . C . . N 0 . . . 1 no no . . . . -10.929 . -5.394 . 7.376 . 12.262 -0.967 -0.343 28 . 30006 66S C7 C7 C7 C18 . C . . N 0 . . . 1 no no . . . . -10.442 . -4.930 . 5.993 . 13.195 -1.316 -1.505 29 . 30006 66S C8 C8 C8 C19 . C . . N 0 . . . 1 no no . . . . -10.396 . -3.413 . 5.950 . 14.621 -1.491 -0.979 30 . 30006 66S H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -15.814 . -11.122 . 1.751 . -9.199 -2.411 0.724 31 . 30006 66S H28 H28 H28 H2 . H . . N 0 . . . 1 no no . . . . -19.002 . -8.569 . -0.415 . -7.412 0.183 0.377 32 . 30006 66S H28A H28A H28A H3 . H . . N 0 . . . 0 no no . . . . -17.785 . -9.889 . -0.370 . -5.662 -0.144 0.391 33 . 30006 66S H30 H30 H30 H4 . H . . N 0 . . . 1 no no . . . . -19.750 . -12.180 . 1.852 . -5.454 -0.817 -2.676 34 . 30006 66S H30A H30A H30A H5 . H . . N 0 . . . 0 no no . . . . -18.273 . -12.015 . 0.843 . -5.022 0.855 -3.105 35 . 30006 66S H30B H30B H30B H6 . H . . N 0 . . . 0 no no . . . . -18.432 . -11.072 . 2.364 . -4.332 0.104 -1.646 36 . 30006 66S H31 H31 H31 H7 . H . . N 0 . . . 1 no no . . . . -21.138 . -11.630 . -0.147 . -8.502 1.052 -1.735 37 . 30006 66S H31A H31A H31A H8 . H . . N 0 . . . 0 no no . . . . -20.834 . -10.117 . -1.067 . -7.528 1.200 -3.217 38 . 30006 66S H31B H31B H31B H9 . H . . N 0 . . . 0 no no . . . . -19.643 . -11.461 . -1.128 . -7.896 -0.409 -2.550 39 . 30006 66S H32 H32 H32 H10 . H . . N 0 . . . 1 no no . . . . -21.576 . -10.245 . 1.710 . -5.908 2.733 -1.915 40 . 30006 66S HO33 HO33 HO33 H11 . H . . N 0 . . . 0 no no . . . . -20.756 . -8.981 . 3.503 . -7.546 2.172 0.415 41 . 30006 66S HN36 HN36 HN36 H12 . H . . N 0 . . . 0 no no . . . . -21.687 . -7.675 . 2.941 . -3.576 1.706 -1.480 42 . 30006 66S H37 H37 H37 H13 . H . . N 0 . . . 1 no no . . . . -20.643 . -5.678 . 1.028 . -2.479 2.792 0.886 43 . 30006 66S H37A H37A H37A H14 . H . . N 0 . . . 0 no no . . . . -22.397 . -5.598 . 1.405 . -2.791 1.061 1.155 44 . 30006 66S H38 H38 H38 H15 . H . . N 0 . . . 1 no no . . . . -22.031 . -4.671 . 3.456 . -1.434 0.505 -0.844 45 . 30006 66S H38A H38A H38A H16 . H . . N 0 . . . 0 no no . . . . -20.659 . -5.775 . 3.812 . -1.122 2.237 -1.114 46 . 30006 66S HN41 HN41 HN41 H17 . H . . N 0 . . . 0 no no . . . . -18.666 . -3.447 . 4.040 . 1.223 0.951 -0.787 47 . 30006 66S H42 H42 H42 H18 . H . . N 0 . . . 1 no no . . . . -18.074 . -5.991 . 3.721 . 2.320 2.036 1.579 48 . 30006 66S H42A H42A H42A H19 . H . . N 0 . . . 0 no no . . . . -18.226 . -5.557 . 1.985 . 2.008 0.305 1.848 49 . 30006 66S H43 H43 H43 H20 . H . . N 0 . . . 1 no no . . . . -15.923 . -5.336 . 3.616 . 3.365 -0.251 -0.151 50 . 30006 66S H43A H43A H43A H21 . H . . N 0 . . . 0 no no . . . . -16.150 . -4.687 . 1.957 . 3.677 1.481 -0.421 51 . 30006 66S H2 H2 H2 H22 . H . . N 0 . . . 1 no no . . . . -13.946 . -3.078 . 4.631 . 7.876 1.008 1.396 52 . 30006 66S H2A H2A H2A H23 . H . . N 0 . . . 1 no no . . . . -14.219 . -2.728 . 6.372 . 7.564 -0.724 1.665 53 . 30006 66S H3 H3 H3 H24 . H . . N 0 . . . 1 no no . . . . -14.992 . -5.460 . 5.910 . 8.145 -1.196 -0.699 54 . 30006 66S H3A H3A H3A H25 . H . . N 0 . . . 1 no no . . . . -13.396 . -5.213 . 5.124 . 8.457 0.535 -0.968 55 . 30006 66S H4 H4 H4 H26 . H . . N 0 . . . 1 no no . . . . -12.918 . -3.918 . 7.469 . 10.235 0.484 0.760 56 . 30006 66S H4A H4A H4A H27 . H . . N 0 . . . 1 no no . . . . -14.155 . -5.087 . 8.042 . 9.923 -1.247 1.029 57 . 30006 66S H5 H5 H5 H28 . H . . N 0 . . . 1 no no . . . . -12.519 . -6.653 . 8.143 . 10.504 -1.720 -1.335 58 . 30006 66S H5A H5A H5A H29 . H . . N 0 . . . 1 no no . . . . -12.424 . -6.583 . 6.351 . 10.816 0.012 -1.604 59 . 30006 66S H6 H6 H6 H30 . H . . N 0 . . . 1 no no . . . . -10.950 . -4.533 . 8.060 . 12.594 -0.039 0.123 60 . 30006 66S H6A H6A H6A H31 . H . . N 0 . . . 1 no no . . . . -10.238 . -6.155 . 7.766 . 12.282 -1.771 0.393 61 . 30006 66S H7 H7 H7 H32 . H . . N 0 . . . 1 no no . . . . -9.435 . -5.332 . 5.806 . 12.863 -2.244 -1.971 62 . 30006 66S H7A H7A H7A H33 . H . . N 0 . . . 1 no no . . . . -11.133 . -5.297 . 5.220 . 13.175 -0.512 -2.240 63 . 30006 66S H8 H8 H8 H34 . H . . N 0 . . . 1 no no . . . . -10.047 . -3.084 . 4.960 . 14.641 -2.295 -0.243 64 . 30006 66S H8A H8A H8A H35 . H . . N 0 . . . 1 no no . . . . -11.402 . -3.010 . 6.137 . 15.285 -1.739 -1.806 65 . 30006 66S H8B H8B H8B H36 . H . . N 0 . . . 1 no no . . . . -9.705 . -3.045 . 6.723 . 14.952 -0.563 -0.512 66 . 30006 66S OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . -15.557 . -7.979 . 1.307 . -7.170 -4.128 -0.338 67 . 30006 66S HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . -15.130 . -7.571 . 2.051 . -7.310 -4.893 0.237 68 . 30006 66S stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P24 O26 no N 1 . 30006 66S 2 . SING P24 O23 no N 2 . 30006 66S 3 . SING P24 O27 no N 3 . 30006 66S 4 . SING O27 C28 no N 4 . 30006 66S 5 . SING C28 C29 no N 5 . 30006 66S 6 . SING C29 C30 no N 6 . 30006 66S 7 . SING C29 C31 no N 7 . 30006 66S 8 . SING C29 C32 no N 8 . 30006 66S 9 . SING C32 O33 no N 9 . 30006 66S 10 . SING C32 C34 no N 10 . 30006 66S 11 . DOUB C34 O35 no N 11 . 30006 66S 12 . SING C34 N36 no N 12 . 30006 66S 13 . SING N36 C37 no N 13 . 30006 66S 14 . SING C37 C38 no N 14 . 30006 66S 15 . SING C38 C39 no N 15 . 30006 66S 16 . DOUB C39 O40 no N 16 . 30006 66S 17 . SING C39 N41 no N 17 . 30006 66S 18 . SING N41 C42 no N 18 . 30006 66S 19 . SING C42 C43 no N 19 . 30006 66S 20 . SING C43 S1 no N 20 . 30006 66S 21 . SING S1 C1 no N 21 . 30006 66S 22 . DOUB C1 O1 no N 22 . 30006 66S 23 . SING C1 C2 no N 23 . 30006 66S 24 . SING C2 C3 no N 24 . 30006 66S 25 . SING C3 C4 no N 25 . 30006 66S 26 . SING C4 C5 no N 26 . 30006 66S 27 . SING C5 C6 no N 27 . 30006 66S 28 . SING C6 C7 no N 28 . 30006 66S 29 . SING C7 C8 no N 29 . 30006 66S 30 . SING O23 H1 no N 30 . 30006 66S 31 . SING C28 H28 no N 31 . 30006 66S 32 . SING C28 H28A no N 32 . 30006 66S 33 . SING C30 H30 no N 33 . 30006 66S 34 . SING C30 H30A no N 34 . 30006 66S 35 . SING C30 H30B no N 35 . 30006 66S 36 . SING C31 H31 no N 36 . 30006 66S 37 . SING C31 H31A no N 37 . 30006 66S 38 . SING C31 H31B no N 38 . 30006 66S 39 . SING C32 H32 no N 39 . 30006 66S 40 . SING O33 HO33 no N 40 . 30006 66S 41 . SING N36 HN36 no N 41 . 30006 66S 42 . SING C37 H37 no N 42 . 30006 66S 43 . SING C37 H37A no N 43 . 30006 66S 44 . SING C38 H38 no N 44 . 30006 66S 45 . SING C38 H38A no N 45 . 30006 66S 46 . SING N41 HN41 no N 46 . 30006 66S 47 . SING C42 H42 no N 47 . 30006 66S 48 . SING C42 H42A no N 48 . 30006 66S 49 . SING C43 H43 no N 49 . 30006 66S 50 . SING C43 H43A no N 50 . 30006 66S 51 . SING C2 H2 no N 51 . 30006 66S 52 . SING C2 H2A no N 52 . 30006 66S 53 . SING C3 H3 no N 53 . 30006 66S 54 . SING C3 H3A no N 54 . 30006 66S 55 . SING C4 H4 no N 55 . 30006 66S 56 . SING C4 H4A no N 56 . 30006 66S 57 . SING C5 H5 no N 57 . 30006 66S 58 . SING C5 H5A no N 58 . 30006 66S 59 . SING C6 H6 no N 59 . 30006 66S 60 . SING C6 H6A no N 60 . 30006 66S 61 . SING C7 H7 no N 61 . 30006 66S 62 . SING C7 H7A no N 62 . 30006 66S 63 . SING C8 H8 no N 63 . 30006 66S 64 . SING C8 H8A no N 64 . 30006 66S 65 . SING C8 H8B no N 65 . 30006 66S 66 . SING P24 OP3 no N 66 . 30006 66S 67 . SING OP3 HOP3 no N 67 . 30006 66S stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30006 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 mM sodium phosphate, 0.1 mM 3,3,3-trimethylsilylpropionate, sodium salt, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '3,3,3-trimethylsilylpropionate, sodium salt' 'natural abundance' . . . . . . 0.1 . . mM .05 . . . 30006 1 2 'sodium phosphate' 'natural abundance' . . . . . . 150 . . mM 25 . . . 30006 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30006 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30006 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 30006 _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' 150 . mM 30006 1 pH 7.5 .05 pH 30006 1 pressure 1 . atm 30006 1 temperature 283 .2 K 30006 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30006 _Software.ID 1 _Software.Name ARIA _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30006 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30006 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30006 _Software.ID 2 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30006 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30006 2 'peak picking' 30006 2 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 30006 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX500 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 30006 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX800 _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 30006 _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 DRX500 . 500 . . . 30006 1 2 spectrometer_2 Bruker DRX800 . 800 . . . 30006 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 30006 _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 . . . . . . . . . . . . . . . . 30006 1 2 '3D 15N-HSQC-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30006 1 3 '3D 15N-HSQC-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30006 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30006 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30006 1 6 '3D 13C-HSQC-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 30006 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30006 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30006 1 9 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 30006 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30006 _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 carbons' . . . . ppm 0.000 internal direct 0.25144953 . . . . . . . . . 30006 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . . . . . 30006 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0.000 na indirect 0.10132912 . . . . . . . . . 30006 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30006 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D [1H,15N]-HSQC' . . . 30006 1 2 '3D 15N-HSQC-TOCSY' . . . 30006 1 3 '3D 15N-HSQC-NOESY' . . . 30006 1 4 '3D HNCA' . . . 30006 1 5 '3D HN(CO)CA' . . . 30006 1 6 '3D 13C-HSQC-NOESY' . . . 30006 1 7 '3D HCCH-TOCSY' . . . 30006 1 8 '3D CBCA(CO)NH' . . . 30006 1 9 '3D HNCACB' . . . 30006 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 2 $software_2 . . 30006 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER CB C 13 64.344 0.161 . 1 . . 1 A 2047 SER CB . 30006 1 2 . 1 1 2 2 SER HA H 1 4.47 0 . 1 . . 1 A 2047 SER HA . 30006 1 3 . 1 1 2 2 SER HB2 H 1 3.813 0.002 . 1 . . 1 A 2047 SER HB2 . 30006 1 4 . 1 1 2 2 SER HB3 H 1 3.813 0.002 . 1 . . 1 A 2047 SER HB3 . 30006 1 5 . 1 1 3 3 HIS CA C 13 55.93 0 . 1 . . 1 A 2048 HIS CA . 30006 1 6 . 1 1 3 3 HIS CB C 13 31.226 0.057 . 1 . . 1 A 2048 HIS CB . 30006 1 7 . 1 1 3 3 HIS CD2 C 13 120.171 0.085 . 1 . . 1 A 2048 HIS CD2 . 30006 1 8 . 1 1 3 3 HIS CE1 C 13 138.574 0 . 1 . . 1 A 2048 HIS CE1 . 30006 1 9 . 1 1 3 3 HIS HA H 1 4.74 0.001 . 1 . . 1 A 2048 HIS HA . 30006 1 10 . 1 1 3 3 HIS HB2 H 1 3.086 0 . 2 . . 1 A 2048 HIS HB2 . 30006 1 11 . 1 1 3 3 HIS HB3 H 1 3.092 0.006 . 2 . . 1 A 2048 HIS HB3 . 30006 1 12 . 1 1 3 3 HIS HD2 H 1 6.947 0.002 . 1 . . 1 A 2048 HIS HD2 . 30006 1 13 . 1 1 3 3 HIS HE1 H 1 7.834 0 . 1 . . 1 A 2048 HIS HE1 . 30006 1 14 . 1 1 4 4 MET CA C 13 56.215 0.035 . 1 . . 1 A 2049 MET CA . 30006 1 15 . 1 1 4 4 MET CB C 13 33.307 0.069 . 1 . . 1 A 2049 MET CB . 30006 1 16 . 1 1 4 4 MET CE C 13 17.319 0.031 . 1 . . 1 A 2049 MET CE . 30006 1 17 . 1 1 4 4 MET CG C 13 31.964 0.014 . 1 . . 1 A 2049 MET CG . 30006 1 18 . 1 1 4 4 MET H H 1 8.302 0.005 . 1 . . 1 A 2049 MET H . 30006 1 19 . 1 1 4 4 MET HA H 1 4.331 0.003 . 1 . . 1 A 2049 MET HA . 30006 1 20 . 1 1 4 4 MET HB2 H 1 2.062 0.013 . 2 . . 1 A 2049 MET HB2 . 30006 1 21 . 1 1 4 4 MET HB3 H 1 1.995 0.003 . 2 . . 1 A 2049 MET HB3 . 30006 1 22 . 1 1 4 4 MET HE1 H 1 2.027 0.013 . 1 . . 1 A 2049 MET HE1 . 30006 1 23 . 1 1 4 4 MET HE2 H 1 2.027 0.013 . 1 . . 1 A 2049 MET HE2 . 30006 1 24 . 1 1 4 4 MET HE3 H 1 2.027 0.013 . 1 . . 1 A 2049 MET HE3 . 30006 1 25 . 1 1 4 4 MET HG2 H 1 2.417 0.009 . 2 . . 1 A 2049 MET HG2 . 30006 1 26 . 1 1 4 4 MET HG3 H 1 2.471 0.026 . 2 . . 1 A 2049 MET HG3 . 30006 1 27 . 1 1 4 4 MET N N 15 121.763 0.123 . 1 . . 1 A 2049 MET N . 30006 1 28 . 1 1 5 5 ARG CA C 13 55.922 0.052 . 1 . . 1 A 2050 ARG CA . 30006 1 29 . 1 1 5 5 ARG CB C 13 30.735 0.031 . 1 . . 1 A 2050 ARG CB . 30006 1 30 . 1 1 5 5 ARG CD C 13 43.469 0.007 . 1 . . 1 A 2050 ARG CD . 30006 1 31 . 1 1 5 5 ARG CG C 13 27.338 0.032 . 1 . . 1 A 2050 ARG CG . 30006 1 32 . 1 1 5 5 ARG H H 1 8.72 0.005 . 1 . . 1 A 2050 ARG H . 30006 1 33 . 1 1 5 5 ARG HA H 1 4.478 0.004 . 1 . . 1 A 2050 ARG HA . 30006 1 34 . 1 1 5 5 ARG HB2 H 1 1.833 0.006 . 2 . . 1 A 2050 ARG HB2 . 30006 1 35 . 1 1 5 5 ARG HB3 H 1 1.93 0.006 . 2 . . 1 A 2050 ARG HB3 . 30006 1 36 . 1 1 5 5 ARG HD2 H 1 3.212 0.002 . 1 . . 1 A 2050 ARG HD2 . 30006 1 37 . 1 1 5 5 ARG HD3 H 1 3.212 0.002 . 1 . . 1 A 2050 ARG HD3 . 30006 1 38 . 1 1 5 5 ARG HG2 H 1 1.712 0 . 2 . . 1 A 2050 ARG HG2 . 30006 1 39 . 1 1 5 5 ARG HG3 H 1 1.632 0.012 . 2 . . 1 A 2050 ARG HG3 . 30006 1 40 . 1 1 5 5 ARG N N 15 124.162 0.07 . 1 . . 1 A 2050 ARG N . 30006 1 41 . 1 1 6 6 LEU CA C 13 54.672 0 . 1 . . 1 A 2051 LEU CA . 30006 1 42 . 1 1 6 6 LEU CB C 13 42.596 0.053 . 1 . . 1 A 2051 LEU CB . 30006 1 43 . 1 1 6 6 LEU CD2 C 13 26.658 0 . 1 . . 1 A 2051 LEU CD2 . 30006 1 44 . 1 1 6 6 LEU H H 1 8.738 0.014 . 1 . . 1 A 2051 LEU H . 30006 1 45 . 1 1 6 6 LEU HA H 1 4.5 0.008 . 1 . . 1 A 2051 LEU HA . 30006 1 46 . 1 1 6 6 LEU HB2 H 1 1.741 0.019 . 2 . . 1 A 2051 LEU HB2 . 30006 1 47 . 1 1 6 6 LEU HB3 H 1 1.603 0.005 . 2 . . 1 A 2051 LEU HB3 . 30006 1 48 . 1 1 6 6 LEU HD11 H 1 0.853 0 . 2 . . 1 A 2051 LEU HD11 . 30006 1 49 . 1 1 6 6 LEU HD12 H 1 0.853 0 . 2 . . 1 A 2051 LEU HD12 . 30006 1 50 . 1 1 6 6 LEU HD13 H 1 0.853 0 . 2 . . 1 A 2051 LEU HD13 . 30006 1 51 . 1 1 6 6 LEU HD21 H 1 0.869 0 . 2 . . 1 A 2051 LEU HD21 . 30006 1 52 . 1 1 6 6 LEU HD22 H 1 0.869 0 . 2 . . 1 A 2051 LEU HD22 . 30006 1 53 . 1 1 6 6 LEU HD23 H 1 0.869 0 . 2 . . 1 A 2051 LEU HD23 . 30006 1 54 . 1 1 6 6 LEU HG H 1 1.608 0 . 1 . . 1 A 2051 LEU HG . 30006 1 55 . 1 1 6 6 LEU N N 15 122.201 0.027 . 1 . . 1 A 2051 LEU N . 30006 1 56 . 1 1 7 7 ASN CA C 13 55.112 0 . 1 . . 1 A 2052 ASN CA . 30006 1 57 . 1 1 7 7 ASN CB C 13 38.321 0.005 . 1 . . 1 A 2052 ASN CB . 30006 1 58 . 1 1 7 7 ASN H H 1 8.309 0.006 . 1 . . 1 A 2052 ASN H . 30006 1 59 . 1 1 7 7 ASN HA H 1 4.47 0 . 1 . . 1 A 2052 ASN HA . 30006 1 60 . 1 1 7 7 ASN HB2 H 1 2.771 0.001 . 1 . . 1 A 2052 ASN HB2 . 30006 1 61 . 1 1 7 7 ASN HB3 H 1 2.771 0.001 . 1 . . 1 A 2052 ASN HB3 . 30006 1 62 . 1 1 7 7 ASN HD21 H 1 7.814 0.004 . 1 . . 1 A 2052 ASN HD21 . 30006 1 63 . 1 1 7 7 ASN HD22 H 1 7.075 0.004 . 1 . . 1 A 2052 ASN HD22 . 30006 1 64 . 1 1 7 7 ASN N N 15 117.995 0.007 . 1 . . 1 A 2052 ASN N . 30006 1 65 . 1 1 7 7 ASN ND2 N 15 114.081 0.037 . 1 . . 1 A 2052 ASN ND2 . 30006 1 66 . 1 1 8 8 GLY CA C 13 45.501 0.062 . 1 . . 1 A 2053 GLY CA . 30006 1 67 . 1 1 8 8 GLY HA2 H 1 3.845 0 . 2 . . 1 A 2053 GLY HA2 . 30006 1 68 . 1 1 8 8 GLY HA3 H 1 4.059 0 . 2 . . 1 A 2053 GLY HA3 . 30006 1 69 . 1 1 9 9 LEU CA C 13 53.67 0 . 1 . . 1 A 2054 LEU CA . 30006 1 70 . 1 1 9 9 LEU CB C 13 43.772 0.053 . 1 . . 1 A 2054 LEU CB . 30006 1 71 . 1 1 9 9 LEU CD1 C 13 22.585 0.003 . 2 . . 1 A 2054 LEU CD1 . 30006 1 72 . 1 1 9 9 LEU CD2 C 13 25.835 0.075 . 2 . . 1 A 2054 LEU CD2 . 30006 1 73 . 1 1 9 9 LEU CG C 13 27.078 0 . 1 . . 1 A 2054 LEU CG . 30006 1 74 . 1 1 9 9 LEU H H 1 7.409 0.007 . 1 . . 1 A 2054 LEU H . 30006 1 75 . 1 1 9 9 LEU HA H 1 4.66 0.009 . 1 . . 1 A 2054 LEU HA . 30006 1 76 . 1 1 9 9 LEU HB2 H 1 1.552 0.009 . 2 . . 1 A 2054 LEU HB2 . 30006 1 77 . 1 1 9 9 LEU HB3 H 1 1.866 0.004 . 2 . . 1 A 2054 LEU HB3 . 30006 1 78 . 1 1 9 9 LEU HD11 H 1 0.82 0.001 . 2 . . 1 A 2054 LEU HD11 . 30006 1 79 . 1 1 9 9 LEU HD12 H 1 0.82 0.001 . 2 . . 1 A 2054 LEU HD12 . 30006 1 80 . 1 1 9 9 LEU HD13 H 1 0.82 0.001 . 2 . . 1 A 2054 LEU HD13 . 30006 1 81 . 1 1 9 9 LEU HD21 H 1 0.87 0.002 . 2 . . 1 A 2054 LEU HD21 . 30006 1 82 . 1 1 9 9 LEU HD22 H 1 0.87 0.002 . 2 . . 1 A 2054 LEU HD22 . 30006 1 83 . 1 1 9 9 LEU HD23 H 1 0.87 0.002 . 2 . . 1 A 2054 LEU HD23 . 30006 1 84 . 1 1 9 9 LEU HG H 1 1.619 0 . 1 . . 1 A 2054 LEU HG . 30006 1 85 . 1 1 9 9 LEU N N 15 120.468 0.027 . 1 . . 1 A 2054 LEU N . 30006 1 86 . 1 1 10 10 SER CA C 13 56.716 0.053 . 1 . . 1 A 2055 SER CA . 30006 1 87 . 1 1 10 10 SER CB C 13 62.793 0.059 . 1 . . 1 A 2055 SER CB . 30006 1 88 . 1 1 10 10 SER H H 1 9.05 0.008 . 1 . . 1 A 2055 SER H . 30006 1 89 . 1 1 10 10 SER HA H 1 4.75 0.004 . 1 . . 1 A 2055 SER HA . 30006 1 90 . 1 1 10 10 SER HB2 H 1 4.039 0.004 . 2 . . 1 A 2055 SER HB2 . 30006 1 91 . 1 1 10 10 SER HB3 H 1 4.425 0.006 . 2 . . 1 A 2055 SER HB3 . 30006 1 92 . 1 1 10 10 SER N N 15 119.759 0.14 . 1 . . 1 A 2055 SER N . 30006 1 93 . 1 1 11 11 PRO CA C 13 66.498 0.059 . 1 . . 1 A 2056 PRO CA . 30006 1 94 . 1 1 11 11 PRO CB C 13 31.804 0.078 . 1 . . 1 A 2056 PRO CB . 30006 1 95 . 1 1 11 11 PRO CD C 13 50.194 0.001 . 1 . . 1 A 2056 PRO CD . 30006 1 96 . 1 1 11 11 PRO CG C 13 28.329 0.005 . 1 . . 1 A 2056 PRO CG . 30006 1 97 . 1 1 11 11 PRO HA H 1 4.368 0.007 . 1 . . 1 A 2056 PRO HA . 30006 1 98 . 1 1 11 11 PRO HB2 H 1 2.008 0.004 . 2 . . 1 A 2056 PRO HB2 . 30006 1 99 . 1 1 11 11 PRO HB3 H 1 2.503 0.007 . 2 . . 1 A 2056 PRO HB3 . 30006 1 100 . 1 1 11 11 PRO HD2 H 1 3.959 0.01 . 2 . . 1 A 2056 PRO HD2 . 30006 1 101 . 1 1 11 11 PRO HD3 H 1 3.975 0.006 . 2 . . 1 A 2056 PRO HD3 . 30006 1 102 . 1 1 11 11 PRO HG2 H 1 2.287 0.002 . 2 . . 1 A 2056 PRO HG2 . 30006 1 103 . 1 1 11 11 PRO HG3 H 1 2.133 0 . 2 . . 1 A 2056 PRO HG3 . 30006 1 104 . 1 1 12 12 GLN CA C 13 59.493 0.104 . 1 . . 1 A 2057 GLN CA . 30006 1 105 . 1 1 12 12 GLN CB C 13 28.146 0.066 . 1 . . 1 A 2057 GLN CB . 30006 1 106 . 1 1 12 12 GLN CG C 13 34.172 0.01 . 1 . . 1 A 2057 GLN CG . 30006 1 107 . 1 1 12 12 GLN H H 1 8.517 0.004 . 1 . . 1 A 2057 GLN H . 30006 1 108 . 1 1 12 12 GLN HA H 1 4.079 0.007 . 1 . . 1 A 2057 GLN HA . 30006 1 109 . 1 1 12 12 GLN HB2 H 1 2.121 0.004 . 2 . . 1 A 2057 GLN HB2 . 30006 1 110 . 1 1 12 12 GLN HB3 H 1 1.991 0.005 . 2 . . 1 A 2057 GLN HB3 . 30006 1 111 . 1 1 12 12 GLN HE21 H 1 7.659 0 . 1 . . 1 A 2057 GLN HE21 . 30006 1 112 . 1 1 12 12 GLN HE22 H 1 6.962 0 . 1 . . 1 A 2057 GLN HE22 . 30006 1 113 . 1 1 12 12 GLN HG2 H 1 2.45 0.003 . 2 . . 1 A 2057 GLN HG2 . 30006 1 114 . 1 1 12 12 GLN HG3 H 1 2.45 0.004 . 2 . . 1 A 2057 GLN HG3 . 30006 1 115 . 1 1 12 12 GLN N N 15 116.441 0.041 . 1 . . 1 A 2057 GLN N . 30006 1 116 . 1 1 12 12 GLN NE2 N 15 112.71 0.034 . 1 . . 1 A 2057 GLN NE2 . 30006 1 117 . 1 1 13 13 GLN CA C 13 58.661 0.089 . 1 . . 1 A 2058 GLN CA . 30006 1 118 . 1 1 13 13 GLN CB C 13 29.445 0.05 . 1 . . 1 A 2058 GLN CB . 30006 1 119 . 1 1 13 13 GLN CG C 13 34.609 0.071 . 1 . . 1 A 2058 GLN CG . 30006 1 120 . 1 1 13 13 GLN H H 1 7.934 0.011 . 1 . . 1 A 2058 GLN H . 30006 1 121 . 1 1 13 13 GLN HA H 1 4.149 0.013 . 1 . . 1 A 2058 GLN HA . 30006 1 122 . 1 1 13 13 GLN HB2 H 1 2.443 0.007 . 2 . . 1 A 2058 GLN HB2 . 30006 1 123 . 1 1 13 13 GLN HB3 H 1 2.087 0.002 . 2 . . 1 A 2058 GLN HB3 . 30006 1 124 . 1 1 13 13 GLN HE21 H 1 6.97 0 . 1 . . 1 A 2058 GLN HE21 . 30006 1 125 . 1 1 13 13 GLN HE22 H 1 7.701 0 . 1 . . 1 A 2058 GLN HE22 . 30006 1 126 . 1 1 13 13 GLN HG2 H 1 2.47 0.007 . 1 . . 1 A 2058 GLN HG2 . 30006 1 127 . 1 1 13 13 GLN HG3 H 1 2.47 0.007 . 1 . . 1 A 2058 GLN HG3 . 30006 1 128 . 1 1 13 13 GLN N N 15 120.362 0.064 . 1 . . 1 A 2058 GLN N . 30006 1 129 . 1 1 13 13 GLN NE2 N 15 112.685 0.037 . 1 . . 1 A 2058 GLN NE2 . 30006 1 130 . 1 1 14 14 GLN CA C 13 59.706 0.024 . 1 . . 1 A 2059 GLN CA . 30006 1 131 . 1 1 14 14 GLN CB C 13 29.027 0.053 . 1 . . 1 A 2059 GLN CB . 30006 1 132 . 1 1 14 14 GLN CG C 13 35.049 0.023 . 1 . . 1 A 2059 GLN CG . 30006 1 133 . 1 1 14 14 GLN H H 1 9.115 0.005 . 1 . . 1 A 2059 GLN H . 30006 1 134 . 1 1 14 14 GLN HA H 1 3.829 0.001 . 1 . . 1 A 2059 GLN HA . 30006 1 135 . 1 1 14 14 GLN HB2 H 1 2.59 0.003 . 2 . . 1 A 2059 GLN HB2 . 30006 1 136 . 1 1 14 14 GLN HB3 H 1 1.828 0.004 . 2 . . 1 A 2059 GLN HB3 . 30006 1 137 . 1 1 14 14 GLN HE21 H 1 7.102 0 . 1 . . 1 A 2059 GLN HE21 . 30006 1 138 . 1 1 14 14 GLN HE22 H 1 7.409 0 . 1 . . 1 A 2059 GLN HE22 . 30006 1 139 . 1 1 14 14 GLN HG2 H 1 2.343 0.004 . 2 . . 1 A 2059 GLN HG2 . 30006 1 140 . 1 1 14 14 GLN HG3 H 1 2.838 0.006 . 2 . . 1 A 2059 GLN HG3 . 30006 1 141 . 1 1 14 14 GLN N N 15 121.577 0.02 . 1 . . 1 A 2059 GLN N . 30006 1 142 . 1 1 14 14 GLN NE2 N 15 112.257 0.001 . 1 . . 1 A 2059 GLN NE2 . 30006 1 143 . 1 1 15 15 GLN CA C 13 60.159 0.056 . 1 . . 1 A 2060 GLN CA . 30006 1 144 . 1 1 15 15 GLN CB C 13 27.82 0.021 . 1 . . 1 A 2060 GLN CB . 30006 1 145 . 1 1 15 15 GLN CG C 13 33.959 0.033 . 1 . . 1 A 2060 GLN CG . 30006 1 146 . 1 1 15 15 GLN H H 1 7.979 0.005 . 1 . . 1 A 2060 GLN H . 30006 1 147 . 1 1 15 15 GLN HA H 1 3.532 0.006 . 1 . . 1 A 2060 GLN HA . 30006 1 148 . 1 1 15 15 GLN HB2 H 1 2.122 0.013 . 2 . . 1 A 2060 GLN HB2 . 30006 1 149 . 1 1 15 15 GLN HB3 H 1 1.958 0 . 2 . . 1 A 2060 GLN HB3 . 30006 1 150 . 1 1 15 15 GLN HE21 H 1 7.055 0 . 1 . . 1 A 2060 GLN HE21 . 30006 1 151 . 1 1 15 15 GLN HE22 H 1 6.822 0 . 1 . . 1 A 2060 GLN HE22 . 30006 1 152 . 1 1 15 15 GLN HG2 H 1 1.942 0.001 . 2 . . 1 A 2060 GLN HG2 . 30006 1 153 . 1 1 15 15 GLN HG3 H 1 2.123 0.005 . 2 . . 1 A 2060 GLN HG3 . 30006 1 154 . 1 1 15 15 GLN N N 15 117.778 0.043 . 1 . . 1 A 2060 GLN N . 30006 1 155 . 1 1 15 15 GLN NE2 N 15 110.377 0.002 . 1 . . 1 A 2060 GLN NE2 . 30006 1 156 . 1 1 16 16 GLN CA C 13 58.827 0.058 . 1 . . 1 A 2061 GLN CA . 30006 1 157 . 1 1 16 16 GLN CB C 13 28.563 0.022 . 1 . . 1 A 2061 GLN CB . 30006 1 158 . 1 1 16 16 GLN CG C 13 34.017 0.081 . 1 . . 1 A 2061 GLN CG . 30006 1 159 . 1 1 16 16 GLN H H 1 8.106 0.005 . 1 . . 1 A 2061 GLN H . 30006 1 160 . 1 1 16 16 GLN HA H 1 4.123 0.011 . 1 . . 1 A 2061 GLN HA . 30006 1 161 . 1 1 16 16 GLN HB2 H 1 2.146 0.008 . 2 . . 1 A 2061 GLN HB2 . 30006 1 162 . 1 1 16 16 GLN HB3 H 1 2.196 0.001 . 2 . . 1 A 2061 GLN HB3 . 30006 1 163 . 1 1 16 16 GLN HE21 H 1 7.543 0 . 1 . . 1 A 2061 GLN HE21 . 30006 1 164 . 1 1 16 16 GLN HE22 H 1 6.969 0 . 1 . . 1 A 2061 GLN HE22 . 30006 1 165 . 1 1 16 16 GLN HG2 H 1 2.51 0 . 2 . . 1 A 2061 GLN HG2 . 30006 1 166 . 1 1 16 16 GLN HG3 H 1 2.447 0.004 . 2 . . 1 A 2061 GLN HG3 . 30006 1 167 . 1 1 16 16 GLN N N 15 118.673 0.03 . 1 . . 1 A 2061 GLN N . 30006 1 168 . 1 1 16 16 GLN NE2 N 15 112.714 0 . 1 . . 1 A 2061 GLN NE2 . 30006 1 169 . 1 1 17 17 THR CA C 13 67.206 0.02 . 1 . . 1 A 2062 THR CA . 30006 1 170 . 1 1 17 17 THR CB C 13 68.953 0.015 . 1 . . 1 A 2062 THR CB . 30006 1 171 . 1 1 17 17 THR CG2 C 13 21.28 0.032 . 1 . . 1 A 2062 THR CG2 . 30006 1 172 . 1 1 17 17 THR H H 1 8.387 0.01 . 1 . . 1 A 2062 THR H . 30006 1 173 . 1 1 17 17 THR HA H 1 3.978 0.002 . 1 . . 1 A 2062 THR HA . 30006 1 174 . 1 1 17 17 THR HB H 1 4.252 0.003 . 1 . . 1 A 2062 THR HB . 30006 1 175 . 1 1 17 17 THR HG21 H 1 1.203 0.007 . 1 . . 1 A 2062 THR HG21 . 30006 1 176 . 1 1 17 17 THR HG22 H 1 1.203 0.007 . 1 . . 1 A 2062 THR HG22 . 30006 1 177 . 1 1 17 17 THR HG23 H 1 1.203 0.007 . 1 . . 1 A 2062 THR HG23 . 30006 1 178 . 1 1 17 17 THR N N 15 117.859 0.06 . 1 . . 1 A 2062 THR N . 30006 1 179 . 1 1 18 18 LEU CA C 13 57.789 0.018 . 1 . . 1 A 2063 LEU CA . 30006 1 180 . 1 1 18 18 LEU CB C 13 42.782 0.025 . 1 . . 1 A 2063 LEU CB . 30006 1 181 . 1 1 18 18 LEU CD1 C 13 23.028 0 . 2 . . 1 A 2063 LEU CD1 . 30006 1 182 . 1 1 18 18 LEU CD2 C 13 25.525 0.057 . 2 . . 1 A 2063 LEU CD2 . 30006 1 183 . 1 1 18 18 LEU CG C 13 27.217 0 . 1 . . 1 A 2063 LEU CG . 30006 1 184 . 1 1 18 18 LEU H H 1 7.935 0.008 . 1 . . 1 A 2063 LEU H . 30006 1 185 . 1 1 18 18 LEU HA H 1 4.119 0.006 . 1 . . 1 A 2063 LEU HA . 30006 1 186 . 1 1 18 18 LEU HB2 H 1 2 0.002 . 2 . . 1 A 2063 LEU HB2 . 30006 1 187 . 1 1 18 18 LEU HB3 H 1 1.324 0.006 . 2 . . 1 A 2063 LEU HB3 . 30006 1 188 . 1 1 18 18 LEU HD11 H 1 0.809 0 . 2 . . 1 A 2063 LEU HD11 . 30006 1 189 . 1 1 18 18 LEU HD12 H 1 0.809 0 . 2 . . 1 A 2063 LEU HD12 . 30006 1 190 . 1 1 18 18 LEU HD13 H 1 0.809 0 . 2 . . 1 A 2063 LEU HD13 . 30006 1 191 . 1 1 18 18 LEU HD21 H 1 0.873 0.001 . 2 . . 1 A 2063 LEU HD21 . 30006 1 192 . 1 1 18 18 LEU HD22 H 1 0.873 0.001 . 2 . . 1 A 2063 LEU HD22 . 30006 1 193 . 1 1 18 18 LEU HD23 H 1 0.873 0.001 . 2 . . 1 A 2063 LEU HD23 . 30006 1 194 . 1 1 18 18 LEU HG H 1 1.822 0 . 1 . . 1 A 2063 LEU HG . 30006 1 195 . 1 1 18 18 LEU N N 15 122.585 0.09 . 1 . . 1 A 2063 LEU N . 30006 1 196 . 1 1 19 19 ALA CA C 13 55.464 0.009 . 1 . . 1 A 2064 ALA CA . 30006 1 197 . 1 1 19 19 ALA CB C 13 18.234 0.059 . 1 . . 1 A 2064 ALA CB . 30006 1 198 . 1 1 19 19 ALA H H 1 8.895 0.003 . 1 . . 1 A 2064 ALA H . 30006 1 199 . 1 1 19 19 ALA HA H 1 4.195 0.008 . 1 . . 1 A 2064 ALA HA . 30006 1 200 . 1 1 19 19 ALA HB1 H 1 1.563 0.005 . 1 . . 1 A 2064 ALA HB1 . 30006 1 201 . 1 1 19 19 ALA HB2 H 1 1.563 0.005 . 1 . . 1 A 2064 ALA HB2 . 30006 1 202 . 1 1 19 19 ALA HB3 H 1 1.563 0.005 . 1 . . 1 A 2064 ALA HB3 . 30006 1 203 . 1 1 19 19 ALA N N 15 124.077 0.074 . 1 . . 1 A 2064 ALA N . 30006 1 204 . 1 1 20 20 THR CA C 13 66.736 0.044 . 1 . . 1 A 2065 THR CA . 30006 1 205 . 1 1 20 20 THR CB C 13 68.976 0.022 . 1 . . 1 A 2065 THR CB . 30006 1 206 . 1 1 20 20 THR CG2 C 13 21.853 0 . 1 . . 1 A 2065 THR CG2 . 30006 1 207 . 1 1 20 20 THR H H 1 8.304 0.004 . 1 . . 1 A 2065 THR H . 30006 1 208 . 1 1 20 20 THR HA H 1 4.006 0.003 . 1 . . 1 A 2065 THR HA . 30006 1 209 . 1 1 20 20 THR HB H 1 4.329 0.006 . 1 . . 1 A 2065 THR HB . 30006 1 210 . 1 1 20 20 THR HG21 H 1 1.323 0 . 1 . . 1 A 2065 THR HG21 . 30006 1 211 . 1 1 20 20 THR HG22 H 1 1.323 0 . 1 . . 1 A 2065 THR HG22 . 30006 1 212 . 1 1 20 20 THR HG23 H 1 1.323 0 . 1 . . 1 A 2065 THR HG23 . 30006 1 213 . 1 1 20 20 THR N N 15 117.094 0.059 . 1 . . 1 A 2065 THR N . 30006 1 214 . 1 1 21 21 LEU CA C 13 58.724 0.019 . 1 . . 1 A 2066 LEU CA . 30006 1 215 . 1 1 21 21 LEU CB C 13 42.031 0.046 . 1 . . 1 A 2066 LEU CB . 30006 1 216 . 1 1 21 21 LEU CD1 C 13 25.994 0.048 . 2 . . 1 A 2066 LEU CD1 . 30006 1 217 . 1 1 21 21 LEU CD2 C 13 24.914 0.056 . 2 . . 1 A 2066 LEU CD2 . 30006 1 218 . 1 1 21 21 LEU CG C 13 27.123 0.01 . 1 . . 1 A 2066 LEU CG . 30006 1 219 . 1 1 21 21 LEU H H 1 7.763 0.007 . 1 . . 1 A 2066 LEU H . 30006 1 220 . 1 1 21 21 LEU HA H 1 4.236 0.017 . 1 . . 1 A 2066 LEU HA . 30006 1 221 . 1 1 21 21 LEU HB2 H 1 1.79 0.001 . 2 . . 1 A 2066 LEU HB2 . 30006 1 222 . 1 1 21 21 LEU HB3 H 1 1.981 0.004 . 2 . . 1 A 2066 LEU HB3 . 30006 1 223 . 1 1 21 21 LEU HD11 H 1 0.8 0.007 . 2 . . 1 A 2066 LEU HD11 . 30006 1 224 . 1 1 21 21 LEU HD12 H 1 0.8 0.007 . 2 . . 1 A 2066 LEU HD12 . 30006 1 225 . 1 1 21 21 LEU HD13 H 1 0.8 0.007 . 2 . . 1 A 2066 LEU HD13 . 30006 1 226 . 1 1 21 21 LEU HD21 H 1 0.858 0.024 . 2 . . 1 A 2066 LEU HD21 . 30006 1 227 . 1 1 21 21 LEU HD22 H 1 0.858 0.024 . 2 . . 1 A 2066 LEU HD22 . 30006 1 228 . 1 1 21 21 LEU HD23 H 1 0.858 0.024 . 2 . . 1 A 2066 LEU HD23 . 30006 1 229 . 1 1 21 21 LEU HG H 1 1.616 0.005 . 1 . . 1 A 2066 LEU HG . 30006 1 230 . 1 1 21 21 LEU N N 15 124.516 0.031 . 1 . . 1 A 2066 LEU N . 30006 1 231 . 1 1 22 22 VAL CA C 13 67.756 0.048 . 1 . . 1 A 2067 VAL CA . 30006 1 232 . 1 1 22 22 VAL CB C 13 31.942 0.034 . 1 . . 1 A 2067 VAL CB . 30006 1 233 . 1 1 22 22 VAL CG1 C 13 24.347 0.03 . 2 . . 1 A 2067 VAL CG1 . 30006 1 234 . 1 1 22 22 VAL CG2 C 13 21.84 0.012 . 2 . . 1 A 2067 VAL CG2 . 30006 1 235 . 1 1 22 22 VAL H H 1 8.812 0.005 . 1 . . 1 A 2067 VAL H . 30006 1 236 . 1 1 22 22 VAL HA H 1 3.525 0.001 . 1 . . 1 A 2067 VAL HA . 30006 1 237 . 1 1 22 22 VAL HB H 1 2.257 0.002 . 1 . . 1 A 2067 VAL HB . 30006 1 238 . 1 1 22 22 VAL HG11 H 1 1.074 0.014 . 2 . . 1 A 2067 VAL HG11 . 30006 1 239 . 1 1 22 22 VAL HG12 H 1 1.074 0.014 . 2 . . 1 A 2067 VAL HG12 . 30006 1 240 . 1 1 22 22 VAL HG13 H 1 1.074 0.014 . 2 . . 1 A 2067 VAL HG13 . 30006 1 241 . 1 1 22 22 VAL HG21 H 1 1.115 0.018 . 2 . . 1 A 2067 VAL HG21 . 30006 1 242 . 1 1 22 22 VAL HG22 H 1 1.115 0.018 . 2 . . 1 A 2067 VAL HG22 . 30006 1 243 . 1 1 22 22 VAL HG23 H 1 1.115 0.018 . 2 . . 1 A 2067 VAL HG23 . 30006 1 244 . 1 1 22 22 VAL N N 15 120.12 0.052 . 1 . . 1 A 2067 VAL N . 30006 1 245 . 1 1 23 23 ALA CA C 13 56.369 0.044 . 1 . . 1 A 2068 ALA CA . 30006 1 246 . 1 1 23 23 ALA CB C 13 18.064 0.021 . 1 . . 1 A 2068 ALA CB . 30006 1 247 . 1 1 23 23 ALA H H 1 8.568 0.006 . 1 . . 1 A 2068 ALA H . 30006 1 248 . 1 1 23 23 ALA HA H 1 4.038 0.002 . 1 . . 1 A 2068 ALA HA . 30006 1 249 . 1 1 23 23 ALA HB1 H 1 1.658 0.009 . 1 . . 1 A 2068 ALA HB1 . 30006 1 250 . 1 1 23 23 ALA HB2 H 1 1.658 0.009 . 1 . . 1 A 2068 ALA HB2 . 30006 1 251 . 1 1 23 23 ALA HB3 H 1 1.658 0.009 . 1 . . 1 A 2068 ALA HB3 . 30006 1 252 . 1 1 23 23 ALA N N 15 125.691 0.022 . 1 . . 1 A 2068 ALA N . 30006 1 253 . 1 1 24 24 ALA CA C 13 55.391 0.023 . 1 . . 1 A 2069 ALA CA . 30006 1 254 . 1 1 24 24 ALA CB C 13 18.119 0.031 . 1 . . 1 A 2069 ALA CB . 30006 1 255 . 1 1 24 24 ALA H H 1 8.612 0.03 . 1 . . 1 A 2069 ALA H . 30006 1 256 . 1 1 24 24 ALA HA H 1 4.077 0.001 . 1 . . 1 A 2069 ALA HA . 30006 1 257 . 1 1 24 24 ALA HB1 H 1 1.552 0.003 . 1 . . 1 A 2069 ALA HB1 . 30006 1 258 . 1 1 24 24 ALA HB2 H 1 1.552 0.003 . 1 . . 1 A 2069 ALA HB2 . 30006 1 259 . 1 1 24 24 ALA HB3 H 1 1.552 0.003 . 1 . . 1 A 2069 ALA HB3 . 30006 1 260 . 1 1 24 24 ALA N N 15 120.591 0.023 . 1 . . 1 A 2069 ALA N . 30006 1 261 . 1 1 25 25 ALA CA C 13 55.346 0.032 . 1 . . 1 A 2070 ALA CA . 30006 1 262 . 1 1 25 25 ALA CB C 13 18.915 0.028 . 1 . . 1 A 2070 ALA CB . 30006 1 263 . 1 1 25 25 ALA H H 1 8.561 0.012 . 1 . . 1 A 2070 ALA H . 30006 1 264 . 1 1 25 25 ALA HA H 1 4.178 0.004 . 1 . . 1 A 2070 ALA HA . 30006 1 265 . 1 1 25 25 ALA HB1 H 1 1.443 0.005 . 1 . . 1 A 2070 ALA HB1 . 30006 1 266 . 1 1 25 25 ALA HB2 H 1 1.443 0.005 . 1 . . 1 A 2070 ALA HB2 . 30006 1 267 . 1 1 25 25 ALA HB3 H 1 1.443 0.005 . 1 . . 1 A 2070 ALA HB3 . 30006 1 268 . 1 1 25 25 ALA N N 15 121.675 0.057 . 1 . . 1 A 2070 ALA N . 30006 1 269 . 1 1 26 26 THR CA C 13 68.272 0.008 . 1 . . 1 A 2071 THR CA . 30006 1 270 . 1 1 26 26 THR CB C 13 68.102 0.046 . 1 . . 1 A 2071 THR CB . 30006 1 271 . 1 1 26 26 THR CG2 C 13 22.12 0.087 . 1 . . 1 A 2071 THR CG2 . 30006 1 272 . 1 1 26 26 THR H H 1 8.197 0.008 . 1 . . 1 A 2071 THR H . 30006 1 273 . 1 1 26 26 THR HA H 1 4.327 0.009 . 1 . . 1 A 2071 THR HA . 30006 1 274 . 1 1 26 26 THR HB H 1 3.694 0.002 . 1 . . 1 A 2071 THR HB . 30006 1 275 . 1 1 26 26 THR HG21 H 1 1.257 0.005 . 1 . . 1 A 2071 THR HG21 . 30006 1 276 . 1 1 26 26 THR HG22 H 1 1.257 0.005 . 1 . . 1 A 2071 THR HG22 . 30006 1 277 . 1 1 26 26 THR HG23 H 1 1.257 0.005 . 1 . . 1 A 2071 THR HG23 . 30006 1 278 . 1 1 26 26 THR N N 15 115.564 0.03 . 1 . . 1 A 2071 THR N . 30006 1 279 . 1 1 27 27 ALA CA C 13 55.478 0.042 . 1 . . 1 A 2072 ALA CA . 30006 1 280 . 1 1 27 27 ALA CB C 13 18.239 0.05 . 1 . . 1 A 2072 ALA CB . 30006 1 281 . 1 1 27 27 ALA H H 1 8.38 0.004 . 1 . . 1 A 2072 ALA H . 30006 1 282 . 1 1 27 27 ALA HA H 1 3.701 0.003 . 1 . . 1 A 2072 ALA HA . 30006 1 283 . 1 1 27 27 ALA HB1 H 1 1.401 0.008 . 1 . . 1 A 2072 ALA HB1 . 30006 1 284 . 1 1 27 27 ALA HB2 H 1 1.401 0.008 . 1 . . 1 A 2072 ALA HB2 . 30006 1 285 . 1 1 27 27 ALA HB3 H 1 1.401 0.008 . 1 . . 1 A 2072 ALA HB3 . 30006 1 286 . 1 1 27 27 ALA N N 15 121.976 0.013 . 1 . . 1 A 2072 ALA N . 30006 1 287 . 1 1 28 28 THR CA C 13 67 0.01 . 1 . . 1 A 2073 THR CA . 30006 1 288 . 1 1 28 28 THR CB C 13 68.771 0 . 1 . . 1 A 2073 THR CB . 30006 1 289 . 1 1 28 28 THR CG2 C 13 21.671 0 . 1 . . 1 A 2073 THR CG2 . 30006 1 290 . 1 1 28 28 THR H H 1 8.186 0.005 . 1 . . 1 A 2073 THR H . 30006 1 291 . 1 1 28 28 THR HA H 1 3.928 0.002 . 1 . . 1 A 2073 THR HA . 30006 1 292 . 1 1 28 28 THR HB H 1 4.347 0 . 1 . . 1 A 2073 THR HB . 30006 1 293 . 1 1 28 28 THR HG21 H 1 1.266 0 . 1 . . 1 A 2073 THR HG21 . 30006 1 294 . 1 1 28 28 THR HG22 H 1 1.266 0 . 1 . . 1 A 2073 THR HG22 . 30006 1 295 . 1 1 28 28 THR HG23 H 1 1.266 0 . 1 . . 1 A 2073 THR HG23 . 30006 1 296 . 1 1 28 28 THR N N 15 114.723 0.036 . 1 . . 1 A 2073 THR N . 30006 1 297 . 1 1 29 29 VAL CA C 13 65.104 0.027 . 1 . . 1 A 2074 VAL CA . 30006 1 298 . 1 1 29 29 VAL CB C 13 31.521 0.036 . 1 . . 1 A 2074 VAL CB . 30006 1 299 . 1 1 29 29 VAL CG1 C 13 21.822 0.014 . 2 . . 1 A 2074 VAL CG1 . 30006 1 300 . 1 1 29 29 VAL CG2 C 13 21.605 0.026 . 2 . . 1 A 2074 VAL CG2 . 30006 1 301 . 1 1 29 29 VAL H H 1 7.91 0.009 . 1 . . 1 A 2074 VAL H . 30006 1 302 . 1 1 29 29 VAL HA H 1 4.009 0.001 . 1 . . 1 A 2074 VAL HA . 30006 1 303 . 1 1 29 29 VAL HB H 1 2.207 0.007 . 1 . . 1 A 2074 VAL HB . 30006 1 304 . 1 1 29 29 VAL HG11 H 1 1.051 0.018 . 2 . . 1 A 2074 VAL HG11 . 30006 1 305 . 1 1 29 29 VAL HG12 H 1 1.051 0.018 . 2 . . 1 A 2074 VAL HG12 . 30006 1 306 . 1 1 29 29 VAL HG13 H 1 1.051 0.018 . 2 . . 1 A 2074 VAL HG13 . 30006 1 307 . 1 1 29 29 VAL HG21 H 1 1.002 0.008 . 2 . . 1 A 2074 VAL HG21 . 30006 1 308 . 1 1 29 29 VAL HG22 H 1 1.002 0.008 . 2 . . 1 A 2074 VAL HG22 . 30006 1 309 . 1 1 29 29 VAL HG23 H 1 1.002 0.008 . 2 . . 1 A 2074 VAL HG23 . 30006 1 310 . 1 1 29 29 VAL N N 15 118.744 0.075 . 1 . . 1 A 2074 VAL N . 30006 1 311 . 1 1 30 30 LEU CA C 13 55.404 0.026 . 1 . . 1 A 2075 LEU CA . 30006 1 312 . 1 1 30 30 LEU CB C 13 42.79 0.06 . 1 . . 1 A 2075 LEU CB . 30006 1 313 . 1 1 30 30 LEU CD1 C 13 22.545 0.011 . 2 . . 1 A 2075 LEU CD1 . 30006 1 314 . 1 1 30 30 LEU CD2 C 13 26.996 0.051 . 2 . . 1 A 2075 LEU CD2 . 30006 1 315 . 1 1 30 30 LEU CG C 13 26.844 0.073 . 1 . . 1 A 2075 LEU CG . 30006 1 316 . 1 1 30 30 LEU H H 1 7.669 0.007 . 1 . . 1 A 2075 LEU H . 30006 1 317 . 1 1 30 30 LEU HA H 1 4.313 0.004 . 1 . . 1 A 2075 LEU HA . 30006 1 318 . 1 1 30 30 LEU HB2 H 1 1.577 0.012 . 2 . . 1 A 2075 LEU HB2 . 30006 1 319 . 1 1 30 30 LEU HB3 H 1 1.365 0.016 . 2 . . 1 A 2075 LEU HB3 . 30006 1 320 . 1 1 30 30 LEU HD11 H 1 0.793 0.012 . 2 . . 1 A 2075 LEU HD11 . 30006 1 321 . 1 1 30 30 LEU HD12 H 1 0.793 0.012 . 2 . . 1 A 2075 LEU HD12 . 30006 1 322 . 1 1 30 30 LEU HD13 H 1 0.793 0.012 . 2 . . 1 A 2075 LEU HD13 . 30006 1 323 . 1 1 30 30 LEU HD21 H 1 0.788 0.011 . 2 . . 1 A 2075 LEU HD21 . 30006 1 324 . 1 1 30 30 LEU HD22 H 1 0.788 0.011 . 2 . . 1 A 2075 LEU HD22 . 30006 1 325 . 1 1 30 30 LEU HD23 H 1 0.788 0.011 . 2 . . 1 A 2075 LEU HD23 . 30006 1 326 . 1 1 30 30 LEU HG H 1 1.765 0.001 . 1 . . 1 A 2075 LEU HG . 30006 1 327 . 1 1 30 30 LEU N N 15 118.337 0.037 . 1 . . 1 A 2075 LEU N . 30006 1 328 . 1 1 31 31 GLY CA C 13 46.042 0.076 . 1 . . 1 A 2076 GLY CA . 30006 1 329 . 1 1 31 31 GLY H H 1 7.765 0.004 . 1 . . 1 A 2076 GLY H . 30006 1 330 . 1 1 31 31 GLY HA2 H 1 3.775 0.006 . 2 . . 1 A 2076 GLY HA2 . 30006 1 331 . 1 1 31 31 GLY HA3 H 1 4.127 0.006 . 2 . . 1 A 2076 GLY HA3 . 30006 1 332 . 1 1 31 31 GLY N N 15 107.505 0.042 . 1 . . 1 A 2076 GLY N . 30006 1 333 . 1 1 32 32 HIS CA C 13 63.631 0 . 1 . . 1 A 2077 HIS CA . 30006 1 334 . 1 1 32 32 HIS CB C 13 32.159 0 . 1 . . 1 A 2077 HIS CB . 30006 1 335 . 1 1 32 32 HIS CD2 C 13 118.761 0.042 . 1 . . 1 A 2077 HIS CD2 . 30006 1 336 . 1 1 32 32 HIS CE1 C 13 138.565 0.021 . 1 . . 1 A 2077 HIS CE1 . 30006 1 337 . 1 1 32 32 HIS HA H 1 4.392 0 . 1 . . 1 A 2077 HIS HA . 30006 1 338 . 1 1 32 32 HIS HB2 H 1 2.342 0.01 . 1 . . 1 A 2077 HIS HB2 . 30006 1 339 . 1 1 32 32 HIS HD2 H 1 6.875 0.001 . 1 . . 1 A 2077 HIS HD2 . 30006 1 340 . 1 1 32 32 HIS HE1 H 1 7.679 0.002 . 1 . . 1 A 2077 HIS HE1 . 30006 1 341 . 1 1 33 33 HIS CA C 13 57.278 0.046 . 1 . . 1 A 2078 HIS CA . 30006 1 342 . 1 1 33 33 HIS CB C 13 31.097 0 . 1 . . 1 A 2078 HIS CB . 30006 1 343 . 1 1 33 33 HIS CD2 C 13 119.759 0.035 . 1 . . 1 A 2078 HIS CD2 . 30006 1 344 . 1 1 33 33 HIS CE1 C 13 138.588 0 . 1 . . 1 A 2078 HIS CE1 . 30006 1 345 . 1 1 33 33 HIS H H 1 8.698 0.005 . 1 . . 1 A 2078 HIS H . 30006 1 346 . 1 1 33 33 HIS HA H 1 4.533 0.006 . 1 . . 1 A 2078 HIS HA . 30006 1 347 . 1 1 33 33 HIS HB2 H 1 3.097 0.005 . 2 . . 1 A 2078 HIS HB2 . 30006 1 348 . 1 1 33 33 HIS HB3 H 1 3.243 0.003 . 2 . . 1 A 2078 HIS HB3 . 30006 1 349 . 1 1 33 33 HIS HD2 H 1 6.958 0.001 . 1 . . 1 A 2078 HIS HD2 . 30006 1 350 . 1 1 33 33 HIS HE1 H 1 7.895 0 . 1 . . 1 A 2078 HIS HE1 . 30006 1 351 . 1 1 33 33 HIS N N 15 121.021 0.005 . 1 . . 1 A 2078 HIS N . 30006 1 352 . 1 1 34 34 THR CB C 13 69.561 0.047 . 1 . . 1 A 2079 THR CB . 30006 1 353 . 1 1 34 34 THR CG2 C 13 21.406 0 . 1 . . 1 A 2079 THR CG2 . 30006 1 354 . 1 1 34 34 THR H H 1 8.764 0 . 1 . . 1 A 2079 THR H . 30006 1 355 . 1 1 34 34 THR HA H 1 4.934 0 . 1 . . 1 A 2079 THR HA . 30006 1 356 . 1 1 34 34 THR HB H 1 4.373 0.005 . 1 . . 1 A 2079 THR HB . 30006 1 357 . 1 1 34 34 THR HG21 H 1 1.21 0.009 . 1 . . 1 A 2079 THR HG21 . 30006 1 358 . 1 1 34 34 THR HG22 H 1 1.21 0.009 . 1 . . 1 A 2079 THR HG22 . 30006 1 359 . 1 1 34 34 THR HG23 H 1 1.21 0.009 . 1 . . 1 A 2079 THR HG23 . 30006 1 360 . 1 1 34 34 THR N N 15 113.537 0 . 1 . . 1 A 2079 THR N . 30006 1 361 . 1 1 35 35 PRO CA C 13 64.837 0.052 . 1 . . 1 A 2080 PRO CA . 30006 1 362 . 1 1 35 35 PRO CB C 13 31.716 0.044 . 1 . . 1 A 2080 PRO CB . 30006 1 363 . 1 1 35 35 PRO CD C 13 50.924 0.08 . 1 . . 1 A 2080 PRO CD . 30006 1 364 . 1 1 35 35 PRO CG C 13 27.889 0.071 . 1 . . 1 A 2080 PRO CG . 30006 1 365 . 1 1 35 35 PRO HA H 1 4.259 0.004 . 1 . . 1 A 2080 PRO HA . 30006 1 366 . 1 1 35 35 PRO HB2 H 1 2.102 0.024 . 2 . . 1 A 2080 PRO HB2 . 30006 1 367 . 1 1 35 35 PRO HB3 H 1 2.142 0.009 . 2 . . 1 A 2080 PRO HB3 . 30006 1 368 . 1 1 35 35 PRO HD2 H 1 3.711 0.007 . 2 . . 1 A 2080 PRO HD2 . 30006 1 369 . 1 1 35 35 PRO HD3 H 1 3.938 0.003 . 2 . . 1 A 2080 PRO HD3 . 30006 1 370 . 1 1 35 35 PRO HG2 H 1 2.132 0.003 . 2 . . 1 A 2080 PRO HG2 . 30006 1 371 . 1 1 35 35 PRO HG3 H 1 2.007 0 . 2 . . 1 A 2080 PRO HG3 . 30006 1 372 . 1 1 36 36 GLU CA C 13 58.769 0 . 1 . . 1 A 2081 GLU CA . 30006 1 373 . 1 1 36 36 GLU CB C 13 29.02 0.048 . 1 . . 1 A 2081 GLU CB . 30006 1 374 . 1 1 36 36 GLU CG C 13 36.53 0.018 . 1 . . 1 A 2081 GLU CG . 30006 1 375 . 1 1 36 36 GLU H H 1 9.068 0.005 . 1 . . 1 A 2081 GLU H . 30006 1 376 . 1 1 36 36 GLU HA H 1 4.13 0.004 . 1 . . 1 A 2081 GLU HA . 30006 1 377 . 1 1 36 36 GLU HB2 H 1 2.043 0.006 . 1 . . 1 A 2081 GLU HB2 . 30006 1 378 . 1 1 36 36 GLU HB3 H 1 2.043 0.006 . 1 . . 1 A 2081 GLU HB3 . 30006 1 379 . 1 1 36 36 GLU HG2 H 1 2.314 0.002 . 1 . . 1 A 2081 GLU HG2 . 30006 1 380 . 1 1 36 36 GLU HG3 H 1 2.314 0.002 . 1 . . 1 A 2081 GLU HG3 . 30006 1 381 . 1 1 36 36 GLU N N 15 117.933 0.044 . 1 . . 1 A 2081 GLU N . 30006 1 382 . 1 1 37 37 SER CA C 13 59.03 0.02 . 1 . . 1 A 2082 SER CA . 30006 1 383 . 1 1 37 37 SER CB C 13 63.842 0.051 . 1 . . 1 A 2082 SER CB . 30006 1 384 . 1 1 37 37 SER H H 1 8.107 0.004 . 1 . . 1 A 2082 SER H . 30006 1 385 . 1 1 37 37 SER HA H 1 4.429 0.001 . 1 . . 1 A 2082 SER HA . 30006 1 386 . 1 1 37 37 SER HB2 H 1 3.982 0.004 . 2 . . 1 A 2082 SER HB2 . 30006 1 387 . 1 1 37 37 SER HB3 H 1 3.863 0.001 . 2 . . 1 A 2082 SER HB3 . 30006 1 388 . 1 1 37 37 SER N N 15 114.123 0.037 . 1 . . 1 A 2082 SER N . 30006 1 389 . 1 1 38 38 ILE CA C 13 59.576 0.03 . 1 . . 1 A 2083 ILE CA . 30006 1 390 . 1 1 38 38 ILE CB C 13 36.46 0.015 . 1 . . 1 A 2083 ILE CB . 30006 1 391 . 1 1 38 38 ILE CD1 C 13 11.741 0.082 . 1 . . 1 A 2083 ILE CD1 . 30006 1 392 . 1 1 38 38 ILE CG1 C 13 26.964 0.023 . 1 . . 1 A 2083 ILE CG1 . 30006 1 393 . 1 1 38 38 ILE CG2 C 13 17.351 0.057 . 1 . . 1 A 2083 ILE CG2 . 30006 1 394 . 1 1 38 38 ILE H H 1 7.602 0.004 . 1 . . 1 A 2083 ILE H . 30006 1 395 . 1 1 38 38 ILE HA H 1 4.022 0.008 . 1 . . 1 A 2083 ILE HA . 30006 1 396 . 1 1 38 38 ILE HB H 1 2.197 0.004 . 1 . . 1 A 2083 ILE HB . 30006 1 397 . 1 1 38 38 ILE HD11 H 1 0.744 0.001 . 1 . . 1 A 2083 ILE HD11 . 30006 1 398 . 1 1 38 38 ILE HD12 H 1 0.744 0.001 . 1 . . 1 A 2083 ILE HD12 . 30006 1 399 . 1 1 38 38 ILE HD13 H 1 0.744 0.001 . 1 . . 1 A 2083 ILE HD13 . 30006 1 400 . 1 1 38 38 ILE HG12 H 1 1.686 0.004 . 2 . . 1 A 2083 ILE HG12 . 30006 1 401 . 1 1 38 38 ILE HG13 H 1 1.453 0.01 . 2 . . 1 A 2083 ILE HG13 . 30006 1 402 . 1 1 38 38 ILE HG21 H 1 0.785 0.002 . 1 . . 1 A 2083 ILE HG21 . 30006 1 403 . 1 1 38 38 ILE HG22 H 1 0.785 0.002 . 1 . . 1 A 2083 ILE HG22 . 30006 1 404 . 1 1 38 38 ILE HG23 H 1 0.785 0.002 . 1 . . 1 A 2083 ILE HG23 . 30006 1 405 . 1 1 38 38 ILE N N 15 123.096 0.045 . 1 . . 1 A 2083 ILE N . 30006 1 406 . 1 1 39 39 SER CB C 13 63.348 0.052 . 1 . . 1 A 2084 SER CB . 30006 1 407 . 1 1 39 39 SER H H 1 8.273 0.009 . 1 . . 1 A 2084 SER H . 30006 1 408 . 1 1 39 39 SER HA H 1 4.868 0.002 . 1 . . 1 A 2084 SER HA . 30006 1 409 . 1 1 39 39 SER HB2 H 1 3.978 0.006 . 1 . . 1 A 2084 SER HB2 . 30006 1 410 . 1 1 39 39 SER HB3 H 1 3.978 0.006 . 1 . . 1 A 2084 SER HB3 . 30006 1 411 . 1 1 39 39 SER N N 15 125.467 0.023 . 1 . . 1 A 2084 SER N . 30006 1 412 . 1 1 40 40 PRO CA C 13 64.771 0.032 . 1 . . 1 A 2085 PRO CA . 30006 1 413 . 1 1 40 40 PRO CB C 13 32.162 0.042 . 1 . . 1 A 2085 PRO CB . 30006 1 414 . 1 1 40 40 PRO CD C 13 51.155 0.068 . 1 . . 1 A 2085 PRO CD . 30006 1 415 . 1 1 40 40 PRO CG C 13 27.734 0.009 . 1 . . 1 A 2085 PRO CG . 30006 1 416 . 1 1 40 40 PRO HA H 1 4.213 0.004 . 1 . . 1 A 2085 PRO HA . 30006 1 417 . 1 1 40 40 PRO HB2 H 1 1.972 0.017 . 2 . . 1 A 2085 PRO HB2 . 30006 1 418 . 1 1 40 40 PRO HB3 H 1 2.413 0.002 . 2 . . 1 A 2085 PRO HB3 . 30006 1 419 . 1 1 40 40 PRO HD2 H 1 4.064 0.002 . 2 . . 1 A 2085 PRO HD2 . 30006 1 420 . 1 1 40 40 PRO HD3 H 1 3.821 0.002 . 2 . . 1 A 2085 PRO HD3 . 30006 1 421 . 1 1 40 40 PRO HG2 H 1 2.062 0 . 2 . . 1 A 2085 PRO HG2 . 30006 1 422 . 1 1 40 40 PRO HG3 H 1 2.02 0.012 . 2 . . 1 A 2085 PRO HG3 . 30006 1 423 . 1 1 41 41 ALA CA C 13 51.467 0.006 . 1 . . 1 A 2086 ALA CA . 30006 1 424 . 1 1 41 41 ALA CB C 13 19.482 0.021 . 1 . . 1 A 2086 ALA CB . 30006 1 425 . 1 1 41 41 ALA H H 1 7.607 0.016 . 1 . . 1 A 2086 ALA H . 30006 1 426 . 1 1 41 41 ALA HA H 1 4.451 0 . 1 . . 1 A 2086 ALA HA . 30006 1 427 . 1 1 41 41 ALA HB1 H 1 1.328 0.001 . 1 . . 1 A 2086 ALA HB1 . 30006 1 428 . 1 1 41 41 ALA HB2 H 1 1.328 0.001 . 1 . . 1 A 2086 ALA HB2 . 30006 1 429 . 1 1 41 41 ALA HB3 H 1 1.328 0.001 . 1 . . 1 A 2086 ALA HB3 . 30006 1 430 . 1 1 41 41 ALA N N 15 115.588 0.03 . 1 . . 1 A 2086 ALA N . 30006 1 431 . 1 1 42 42 THR CA C 13 63.28 0.026 . 1 . . 1 A 2087 THR CA . 30006 1 432 . 1 1 42 42 THR CB C 13 69.516 0.009 . 1 . . 1 A 2087 THR CB . 30006 1 433 . 1 1 42 42 THR CG2 C 13 22.478 0.078 . 1 . . 1 A 2087 THR CG2 . 30006 1 434 . 1 1 42 42 THR H H 1 7.56 0.002 . 1 . . 1 A 2087 THR H . 30006 1 435 . 1 1 42 42 THR HA H 1 3.997 0.008 . 1 . . 1 A 2087 THR HA . 30006 1 436 . 1 1 42 42 THR HB H 1 3.977 0.007 . 1 . . 1 A 2087 THR HB . 30006 1 437 . 1 1 42 42 THR HG21 H 1 1.358 0.003 . 1 . . 1 A 2087 THR HG21 . 30006 1 438 . 1 1 42 42 THR HG22 H 1 1.358 0.003 . 1 . . 1 A 2087 THR HG22 . 30006 1 439 . 1 1 42 42 THR HG23 H 1 1.358 0.003 . 1 . . 1 A 2087 THR HG23 . 30006 1 440 . 1 1 42 42 THR N N 15 118.909 0.022 . 1 . . 1 A 2087 THR N . 30006 1 441 . 1 1 43 43 ALA CA C 13 51.82 0.033 . 1 . . 1 A 2088 ALA CA . 30006 1 442 . 1 1 43 43 ALA CB C 13 18.143 0.009 . 1 . . 1 A 2088 ALA CB . 30006 1 443 . 1 1 43 43 ALA H H 1 8.774 0.002 . 1 . . 1 A 2088 ALA H . 30006 1 444 . 1 1 43 43 ALA HA H 1 4.45 0.001 . 1 . . 1 A 2088 ALA HA . 30006 1 445 . 1 1 43 43 ALA HB1 H 1 1.535 0.002 . 1 . . 1 A 2088 ALA HB1 . 30006 1 446 . 1 1 43 43 ALA HB2 H 1 1.535 0.002 . 1 . . 1 A 2088 ALA HB2 . 30006 1 447 . 1 1 43 43 ALA HB3 H 1 1.535 0.002 . 1 . . 1 A 2088 ALA HB3 . 30006 1 448 . 1 1 43 43 ALA N N 15 126.26 0.031 . 1 . . 1 A 2088 ALA N . 30006 1 449 . 1 1 44 44 PHE CA C 13 62.858 0.024 . 1 . . 1 A 2089 PHE CA . 30006 1 450 . 1 1 44 44 PHE CB C 13 38.385 0.025 . 1 . . 1 A 2089 PHE CB . 30006 1 451 . 1 1 44 44 PHE CD1 C 13 131.517 0.046 . 3 . . 1 A 2089 PHE CD1 . 30006 1 452 . 1 1 44 44 PHE CD2 C 13 131.517 0.046 . 3 . . 1 A 2089 PHE CD2 . 30006 1 453 . 1 1 44 44 PHE CE1 C 13 132.595 0.018 . 3 . . 1 A 2089 PHE CE1 . 30006 1 454 . 1 1 44 44 PHE CE2 C 13 132.595 0.018 . 3 . . 1 A 2089 PHE CE2 . 30006 1 455 . 1 1 44 44 PHE CZ C 13 128.87 0.066 . 1 . . 1 A 2089 PHE CZ . 30006 1 456 . 1 1 44 44 PHE H H 1 8.66 0.009 . 1 . . 1 A 2089 PHE H . 30006 1 457 . 1 1 44 44 PHE HA H 1 4.169 0.002 . 1 . . 1 A 2089 PHE HA . 30006 1 458 . 1 1 44 44 PHE HB2 H 1 2.796 0.008 . 2 . . 1 A 2089 PHE HB2 . 30006 1 459 . 1 1 44 44 PHE HB3 H 1 2.767 0.016 . 2 . . 1 A 2089 PHE HB3 . 30006 1 460 . 1 1 44 44 PHE HD1 H 1 7.148 0.011 . 3 . . 1 A 2089 PHE HD1 . 30006 1 461 . 1 1 44 44 PHE HD2 H 1 7.148 0.011 . 3 . . 1 A 2089 PHE HD2 . 30006 1 462 . 1 1 44 44 PHE HE1 H 1 7.643 0.002 . 3 . . 1 A 2089 PHE HE1 . 30006 1 463 . 1 1 44 44 PHE HE2 H 1 7.643 0.002 . 3 . . 1 A 2089 PHE HE2 . 30006 1 464 . 1 1 44 44 PHE HZ H 1 6.913 0.002 . 1 . . 1 A 2089 PHE HZ . 30006 1 465 . 1 1 44 44 PHE N N 15 121.677 0.031 . 1 . . 1 A 2089 PHE N . 30006 1 466 . 1 1 45 45 LYS CA C 13 59.647 0.027 . 1 . . 1 A 2090 LYS CA . 30006 1 467 . 1 1 45 45 LYS CB C 13 32.614 0.035 . 1 . . 1 A 2090 LYS CB . 30006 1 468 . 1 1 45 45 LYS CD C 13 29.467 0.023 . 1 . . 1 A 2090 LYS CD . 30006 1 469 . 1 1 45 45 LYS CE C 13 42.182 0.052 . 1 . . 1 A 2090 LYS CE . 30006 1 470 . 1 1 45 45 LYS CG C 13 24.686 0.01 . 1 . . 1 A 2090 LYS CG . 30006 1 471 . 1 1 45 45 LYS H H 1 9.224 0.003 . 1 . . 1 A 2090 LYS H . 30006 1 472 . 1 1 45 45 LYS HA H 1 4.299 0.006 . 1 . . 1 A 2090 LYS HA . 30006 1 473 . 1 1 45 45 LYS HB2 H 1 1.747 0.004 . 2 . . 1 A 2090 LYS HB2 . 30006 1 474 . 1 1 45 45 LYS HB3 H 1 1.93 0.002 . 2 . . 1 A 2090 LYS HB3 . 30006 1 475 . 1 1 45 45 LYS HD2 H 1 1.749 0.005 . 1 . . 1 A 2090 LYS HD2 . 30006 1 476 . 1 1 45 45 LYS HD3 H 1 1.749 0.005 . 1 . . 1 A 2090 LYS HD3 . 30006 1 477 . 1 1 45 45 LYS HE2 H 1 3.032 0.002 . 1 . . 1 A 2090 LYS HE2 . 30006 1 478 . 1 1 45 45 LYS HE3 H 1 3.032 0.002 . 1 . . 1 A 2090 LYS HE3 . 30006 1 479 . 1 1 45 45 LYS HG2 H 1 1.492 0.009 . 1 . . 1 A 2090 LYS HG2 . 30006 1 480 . 1 1 45 45 LYS HG3 H 1 1.492 0.009 . 1 . . 1 A 2090 LYS HG3 . 30006 1 481 . 1 1 45 45 LYS N N 15 118.251 0.038 . 1 . . 1 A 2090 LYS N . 30006 1 482 . 1 1 46 46 ASP CA C 13 56.596 0 . 1 . . 1 A 2091 ASP CA . 30006 1 483 . 1 1 46 46 ASP CB C 13 40.565 0.075 . 1 . . 1 A 2091 ASP CB . 30006 1 484 . 1 1 46 46 ASP H H 1 7.183 0.005 . 1 . . 1 A 2091 ASP H . 30006 1 485 . 1 1 46 46 ASP HA H 1 4.631 0 . 1 . . 1 A 2091 ASP HA . 30006 1 486 . 1 1 46 46 ASP HB2 H 1 2.826 0.005 . 1 . . 1 A 2091 ASP HB2 . 30006 1 487 . 1 1 46 46 ASP HB3 H 1 2.826 0.005 . 1 . . 1 A 2091 ASP HB3 . 30006 1 488 . 1 1 46 46 ASP N N 15 119.897 0.019 . 1 . . 1 A 2091 ASP N . 30006 1 489 . 1 1 47 47 LEU CA C 13 55.575 0.04 . 1 . . 1 A 2092 LEU CA . 30006 1 490 . 1 1 47 47 LEU CB C 13 42.73 0.038 . 1 . . 1 A 2092 LEU CB . 30006 1 491 . 1 1 47 47 LEU CD1 C 13 26.347 0 . 2 . . 1 A 2092 LEU CD1 . 30006 1 492 . 1 1 47 47 LEU CD2 C 13 23.1 0.029 . 2 . . 1 A 2092 LEU CD2 . 30006 1 493 . 1 1 47 47 LEU CG C 13 26.282 0 . 1 . . 1 A 2092 LEU CG . 30006 1 494 . 1 1 47 47 LEU H H 1 7.822 0.005 . 1 . . 1 A 2092 LEU H . 30006 1 495 . 1 1 47 47 LEU HA H 1 4.375 0.003 . 1 . . 1 A 2092 LEU HA . 30006 1 496 . 1 1 47 47 LEU HB2 H 1 1.597 0.002 . 2 . . 1 A 2092 LEU HB2 . 30006 1 497 . 1 1 47 47 LEU HB3 H 1 2.115 0.002 . 2 . . 1 A 2092 LEU HB3 . 30006 1 498 . 1 1 47 47 LEU HD11 H 1 0.782 0.002 . 2 . . 1 A 2092 LEU HD11 . 30006 1 499 . 1 1 47 47 LEU HD12 H 1 0.782 0.002 . 2 . . 1 A 2092 LEU HD12 . 30006 1 500 . 1 1 47 47 LEU HD13 H 1 0.782 0.002 . 2 . . 1 A 2092 LEU HD13 . 30006 1 501 . 1 1 47 47 LEU HD21 H 1 0.922 0.001 . 2 . . 1 A 2092 LEU HD21 . 30006 1 502 . 1 1 47 47 LEU HD22 H 1 0.922 0.001 . 2 . . 1 A 2092 LEU HD22 . 30006 1 503 . 1 1 47 47 LEU HD23 H 1 0.922 0.001 . 2 . . 1 A 2092 LEU HD23 . 30006 1 504 . 1 1 47 47 LEU HG H 1 1.705 0 . 1 . . 1 A 2092 LEU HG . 30006 1 505 . 1 1 47 47 LEU N N 15 119.574 0.01 . 1 . . 1 A 2092 LEU N . 30006 1 506 . 1 1 48 48 GLY CA C 13 44.869 0.01 . 1 . . 1 A 2093 GLY CA . 30006 1 507 . 1 1 48 48 GLY H H 1 7.49 0.005 . 1 . . 1 A 2093 GLY H . 30006 1 508 . 1 1 48 48 GLY HA2 H 1 3.754 0.001 . 2 . . 1 A 2093 GLY HA2 . 30006 1 509 . 1 1 48 48 GLY HA3 H 1 4.474 0.002 . 2 . . 1 A 2093 GLY HA3 . 30006 1 510 . 1 1 48 48 GLY N N 15 102.587 0.028 . 1 . . 1 A 2093 GLY N . 30006 1 511 . 1 1 49 49 ILE CA C 13 59.597 0.017 . 1 . . 1 A 2094 ILE CA . 30006 1 512 . 1 1 49 49 ILE CB C 13 36.313 0.039 . 1 . . 1 A 2094 ILE CB . 30006 1 513 . 1 1 49 49 ILE CD1 C 13 10.828 0.07 . 1 . . 1 A 2094 ILE CD1 . 30006 1 514 . 1 1 49 49 ILE CG1 C 13 28.028 0.062 . 1 . . 1 A 2094 ILE CG1 . 30006 1 515 . 1 1 49 49 ILE CG2 C 13 17.687 0.046 . 1 . . 1 A 2094 ILE CG2 . 30006 1 516 . 1 1 49 49 ILE H H 1 7.528 0.018 . 1 . . 1 A 2094 ILE H . 30006 1 517 . 1 1 49 49 ILE HA H 1 4.012 0.006 . 1 . . 1 A 2094 ILE HA . 30006 1 518 . 1 1 49 49 ILE HB H 1 1.721 0.004 . 1 . . 1 A 2094 ILE HB . 30006 1 519 . 1 1 49 49 ILE HD11 H 1 0.743 0.013 . 1 . . 1 A 2094 ILE HD11 . 30006 1 520 . 1 1 49 49 ILE HD12 H 1 0.743 0.013 . 1 . . 1 A 2094 ILE HD12 . 30006 1 521 . 1 1 49 49 ILE HD13 H 1 0.743 0.013 . 1 . . 1 A 2094 ILE HD13 . 30006 1 522 . 1 1 49 49 ILE HG12 H 1 1.544 0.003 . 2 . . 1 A 2094 ILE HG12 . 30006 1 523 . 1 1 49 49 ILE HG13 H 1 1.43 0.003 . 2 . . 1 A 2094 ILE HG13 . 30006 1 524 . 1 1 49 49 ILE HG21 H 1 0.761 0.008 . 1 . . 1 A 2094 ILE HG21 . 30006 1 525 . 1 1 49 49 ILE HG22 H 1 0.761 0.008 . 1 . . 1 A 2094 ILE HG22 . 30006 1 526 . 1 1 49 49 ILE HG23 H 1 0.761 0.008 . 1 . . 1 A 2094 ILE HG23 . 30006 1 527 . 1 1 49 49 ILE N N 15 122.749 0.046 . 1 . . 1 A 2094 ILE N . 30006 1 528 . 1 1 50 50 ASP CB C 13 42.863 0.051 . 1 . . 1 A 2095 ASP CB . 30006 1 529 . 1 1 50 50 ASP H H 1 8.002 0.003 . 1 . . 1 A 2095 ASP H . 30006 1 530 . 1 1 50 50 ASP HA H 1 4.896 0.018 . 1 . . 1 A 2095 ASP HA . 30006 1 531 . 1 1 50 50 ASP HB2 H 1 3.268 0.004 . 2 . . 1 A 2095 ASP HB2 . 30006 1 532 . 1 1 50 50 ASP HB3 H 1 2.668 0.005 . 2 . . 1 A 2095 ASP HB3 . 30006 1 533 . 1 1 50 50 ASP N N 15 127.656 0.048 . 1 . . 1 A 2095 ASP N . 30006 1 534 . 2 2 1 1 66S C2 C 13 46.28 0 . 1 . . 1 A 2201 66S C2 . 30006 1 535 . 2 2 1 1 66S C28 C 13 74.619 0.005 . 1 . . 1 A 2201 66S C28 . 30006 1 536 . 2 2 1 1 66S C3 C 13 28.146 0 . 1 . . 1 A 2201 66S C3 . 30006 1 537 . 2 2 1 1 66S C37 C 13 38.376 0 . 1 . . 1 A 2201 66S C37 . 30006 1 538 . 2 2 1 1 66S C38 C 13 38.26 0 . 1 . . 1 A 2201 66S C38 . 30006 1 539 . 2 2 1 1 66S C4 C 13 33.718 0 . 1 . . 1 A 2201 66S C4 . 30006 1 540 . 2 2 1 1 66S C42 C 13 41.548 0 . 1 . . 1 A 2201 66S C42 . 30006 1 541 . 2 2 1 1 66S C43 C 13 30.763 0 . 1 . . 1 A 2201 66S C43 . 30006 1 542 . 2 2 1 1 66S C5 C 13 30.864 0 . 1 . . 1 A 2201 66S C5 . 30006 1 543 . 2 2 1 1 66S C6 C 13 30.825 0 . 1 . . 1 A 2201 66S C6 . 30006 1 544 . 2 2 1 1 66S C7 C 13 24.812 0 . 1 . . 1 A 2201 66S C7 . 30006 1 545 . 2 2 1 1 66S C8 C 13 16.062 0 . 1 . . 1 A 2201 66S C8 . 30006 1 546 . 1 1 51 51 SER CA C 13 61.213 0.003 . 1 . . 1 A 2096 SER CA . 30006 1 547 . 1 1 51 51 SER H H 1 9.109 0.004 . 1 . . 1 A 2096 SER H . 30006 1 548 . 2 2 1 1 66S H2 H 1 2.577 0.007 . 1 . . 1 A 2201 66S H2 . 30006 1 549 . 2 2 1 1 66S H28 H 1 3.466 0.043 . 1 . . 1 A 2201 66S H28 . 30006 1 550 . 2 2 1 1 66S H28A H 1 3.816 0.012 . 1 . . 1 A 2201 66S H28A . 30006 1 551 . 2 2 1 1 66S H2A H 1 2.577 0.007 . 1 . . 1 A 2201 66S H2A . 30006 1 552 . 2 2 1 1 66S H3 H 1 1.571 0.012 . 1 . . 1 A 2201 66S H3 . 30006 1 553 . 2 2 1 1 66S H37 H 1 3.448 0.007 . 1 . . 1 A 2201 66S H37 . 30006 1 554 . 2 2 1 1 66S H37A H 1 3.448 0.007 . 1 . . 1 A 2201 66S H37A . 30006 1 555 . 2 2 1 1 66S H38 H 1 2.419 0.001 . 1 . . 1 A 2201 66S H38 . 30006 1 556 . 2 2 1 1 66S H38A H 1 2.419 0.001 . 1 . . 1 A 2201 66S H38A . 30006 1 557 . 2 2 1 1 66S H3A H 1 1.571 0.012 . 1 . . 1 A 2201 66S H3A . 30006 1 558 . 2 2 1 1 66S H4 H 1 1.214 0.009 . 1 . . 1 A 2201 66S H4 . 30006 1 559 . 2 2 1 1 66S H42 H 1 3.328 0.002 . 1 . . 1 A 2201 66S H42 . 30006 1 560 . 2 2 1 1 66S H42A H 1 3.328 0.002 . 1 . . 1 A 2201 66S H42A . 30006 1 561 . 2 2 1 1 66S H43 H 1 2.979 0.009 . 1 . . 1 A 2201 66S H43 . 30006 1 562 . 2 2 1 1 66S H43A H 1 2.979 0.009 . 1 . . 1 A 2201 66S H43A . 30006 1 563 . 2 2 1 1 66S H4A H 1 1.214 0.009 . 1 . . 1 A 2201 66S H4A . 30006 1 564 . 2 2 1 1 66S H5 H 1 1.216 0.008 . 1 . . 1 A 2201 66S H5 . 30006 1 565 . 2 2 1 1 66S H5A H 1 1.216 0.008 . 1 . . 1 A 2201 66S H5A . 30006 1 566 . 2 2 1 1 66S H6 H 1 1.216 0.008 . 1 . . 1 A 2201 66S H6 . 30006 1 567 . 2 2 1 1 66S H6A H 1 1.216 0.008 . 1 . . 1 A 2201 66S H6A . 30006 1 568 . 2 2 1 1 66S H7 H 1 1.216 0.009 . 1 . . 1 A 2201 66S H7 . 30006 1 569 . 2 2 1 1 66S H7A H 1 1.216 0.009 . 1 . . 1 A 2201 66S H7A . 30006 1 570 . 2 2 1 1 66S H8 H 1 0.818 0.009 . 1 . . 1 A 2201 66S H8 . 30006 1 571 . 2 2 1 1 66S H8A H 1 0.818 0.009 . 1 . . 1 A 2201 66S H8A . 30006 1 572 . 2 2 1 1 66S H8B H 1 0.818 0.009 . 1 . . 1 A 2201 66S H8B . 30006 1 573 . 1 1 51 51 SER HA H 1 4.207 0.02 . 1 . . 1 A 2096 SER HA . 30006 1 574 . 2 2 1 1 66S HN36 H 1 8.103 0.006 . 1 . . 1 A 2201 66S HN36 . 30006 1 575 . 2 2 1 1 66S HN41 H 1 8.278 0.005 . 1 . . 1 A 2201 66S HN41 . 30006 1 576 . 1 1 51 51 SER N N 15 112.713 0.014 . 1 . . 1 A 2096 SER N . 30006 1 577 . 1 1 52 52 LEU CA C 13 58.195 0.039 . 1 . . 1 A 2097 LEU CA . 30006 1 578 . 1 1 52 52 LEU CB C 13 41.892 0.04 . 1 . . 1 A 2097 LEU CB . 30006 1 579 . 1 1 52 52 LEU CD1 C 13 24.15 0.073 . 2 . . 1 A 2097 LEU CD1 . 30006 1 580 . 1 1 52 52 LEU CD2 C 13 24.92 0.062 . 2 . . 1 A 2097 LEU CD2 . 30006 1 581 . 1 1 52 52 LEU CG C 13 27.333 0.058 . 1 . . 1 A 2097 LEU CG . 30006 1 582 . 1 1 52 52 LEU H H 1 8.232 0.007 . 1 . . 1 A 2097 LEU H . 30006 1 583 . 1 1 52 52 LEU HA H 1 4.407 0.01 . 1 . . 1 A 2097 LEU HA . 30006 1 584 . 1 1 52 52 LEU HB2 H 1 1.763 0.006 . 2 . . 1 A 2097 LEU HB2 . 30006 1 585 . 1 1 52 52 LEU HB3 H 1 2.022 0.009 . 2 . . 1 A 2097 LEU HB3 . 30006 1 586 . 1 1 52 52 LEU HD11 H 1 0.944 0.001 . 2 . . 1 A 2097 LEU HD11 . 30006 1 587 . 1 1 52 52 LEU HD12 H 1 0.944 0.001 . 2 . . 1 A 2097 LEU HD12 . 30006 1 588 . 1 1 52 52 LEU HD13 H 1 0.944 0.001 . 2 . . 1 A 2097 LEU HD13 . 30006 1 589 . 1 1 52 52 LEU HD21 H 1 1.005 0.001 . 2 . . 1 A 2097 LEU HD21 . 30006 1 590 . 1 1 52 52 LEU HD22 H 1 1.005 0.001 . 2 . . 1 A 2097 LEU HD22 . 30006 1 591 . 1 1 52 52 LEU HD23 H 1 1.005 0.001 . 2 . . 1 A 2097 LEU HD23 . 30006 1 592 . 1 1 52 52 LEU HG H 1 1.742 0.012 . 1 . . 1 A 2097 LEU HG . 30006 1 593 . 1 1 52 52 LEU N N 15 122.69 0.037 . 1 . . 1 A 2097 LEU N . 30006 1 594 . 1 1 53 53 THR CA C 13 64.996 0.065 . 1 . . 1 A 2098 THR CA . 30006 1 595 . 1 1 53 53 THR CB C 13 69.28 0.041 . 1 . . 1 A 2098 THR CB . 30006 1 596 . 1 1 53 53 THR CG2 C 13 24.032 0.024 . 1 . . 1 A 2098 THR CG2 . 30006 1 597 . 1 1 53 53 THR H H 1 8.97 0.01 . 1 . . 1 A 2098 THR H . 30006 1 598 . 1 1 53 53 THR HA H 1 4.069 0.001 . 1 . . 1 A 2098 THR HA . 30006 1 599 . 1 1 53 53 THR HB H 1 4.201 0.003 . 1 . . 1 A 2098 THR HB . 30006 1 600 . 1 1 53 53 THR HG21 H 1 1.394 0.004 . 1 . . 1 A 2098 THR HG21 . 30006 1 601 . 1 1 53 53 THR HG22 H 1 1.394 0.004 . 1 . . 1 A 2098 THR HG22 . 30006 1 602 . 1 1 53 53 THR HG23 H 1 1.394 0.004 . 1 . . 1 A 2098 THR HG23 . 30006 1 603 . 1 1 53 53 THR N N 15 114.117 0.052 . 1 . . 1 A 2098 THR N . 30006 1 604 . 1 1 54 54 ALA CA C 13 55.672 0.051 . 1 . . 1 A 2099 ALA CA . 30006 1 605 . 1 1 54 54 ALA CB C 13 18.676 0.037 . 1 . . 1 A 2099 ALA CB . 30006 1 606 . 1 1 54 54 ALA H H 1 9.123 0.005 . 1 . . 1 A 2099 ALA H . 30006 1 607 . 1 1 54 54 ALA HA H 1 3.748 0.004 . 1 . . 1 A 2099 ALA HA . 30006 1 608 . 1 1 54 54 ALA HB1 H 1 1.283 0.002 . 1 . . 1 A 2099 ALA HB1 . 30006 1 609 . 1 1 54 54 ALA HB2 H 1 1.283 0.002 . 1 . . 1 A 2099 ALA HB2 . 30006 1 610 . 1 1 54 54 ALA HB3 H 1 1.283 0.002 . 1 . . 1 A 2099 ALA HB3 . 30006 1 611 . 1 1 54 54 ALA N N 15 124.805 0.046 . 1 . . 1 A 2099 ALA N . 30006 1 612 . 1 1 55 55 LEU CA C 13 57.723 0 . 1 . . 1 A 2100 LEU CA . 30006 1 613 . 1 1 55 55 LEU CB C 13 41.476 0.02 . 1 . . 1 A 2100 LEU CB . 30006 1 614 . 1 1 55 55 LEU CD1 C 13 24.379 0.001 . 2 . . 1 A 2100 LEU CD1 . 30006 1 615 . 1 1 55 55 LEU CD2 C 13 24.633 0.042 . 2 . . 1 A 2100 LEU CD2 . 30006 1 616 . 1 1 55 55 LEU CG C 13 27.213 0.029 . 1 . . 1 A 2100 LEU CG . 30006 1 617 . 1 1 55 55 LEU H H 1 7.283 0.004 . 1 . . 1 A 2100 LEU H . 30006 1 618 . 1 1 55 55 LEU HA H 1 4.16 0 . 1 . . 1 A 2100 LEU HA . 30006 1 619 . 1 1 55 55 LEU HB2 H 1 1.821 0 . 2 . . 1 A 2100 LEU HB2 . 30006 1 620 . 1 1 55 55 LEU HB3 H 1 1.941 0.002 . 2 . . 1 A 2100 LEU HB3 . 30006 1 621 . 1 1 55 55 LEU HD11 H 1 1.061 0.002 . 2 . . 1 A 2100 LEU HD11 . 30006 1 622 . 1 1 55 55 LEU HD12 H 1 1.061 0.002 . 2 . . 1 A 2100 LEU HD12 . 30006 1 623 . 1 1 55 55 LEU HD13 H 1 1.061 0.002 . 2 . . 1 A 2100 LEU HD13 . 30006 1 624 . 1 1 55 55 LEU HD21 H 1 1 0.001 . 2 . . 1 A 2100 LEU HD21 . 30006 1 625 . 1 1 55 55 LEU HD22 H 1 1 0.001 . 2 . . 1 A 2100 LEU HD22 . 30006 1 626 . 1 1 55 55 LEU HD23 H 1 1 0.001 . 2 . . 1 A 2100 LEU HD23 . 30006 1 627 . 1 1 55 55 LEU HG H 1 1.806 0.001 . 1 . . 1 A 2100 LEU HG . 30006 1 628 . 1 1 55 55 LEU N N 15 120.65 0.037 . 1 . . 1 A 2100 LEU N . 30006 1 629 . 1 1 56 56 GLU CA C 13 59.334 0.04 . 1 . . 1 A 2101 GLU CA . 30006 1 630 . 1 1 56 56 GLU CB C 13 29.586 0.061 . 1 . . 1 A 2101 GLU CB . 30006 1 631 . 1 1 56 56 GLU CG C 13 35.931 0.056 . 1 . . 1 A 2101 GLU CG . 30006 1 632 . 1 1 56 56 GLU H H 1 7.548 0.004 . 1 . . 1 A 2101 GLU H . 30006 1 633 . 1 1 56 56 GLU HA H 1 4.135 0.007 . 1 . . 1 A 2101 GLU HA . 30006 1 634 . 1 1 56 56 GLU HB2 H 1 2.096 0.004 . 1 . . 1 A 2101 GLU HB2 . 30006 1 635 . 1 1 56 56 GLU HB3 H 1 2.096 0.004 . 1 . . 1 A 2101 GLU HB3 . 30006 1 636 . 1 1 56 56 GLU HG2 H 1 2.401 0.003 . 2 . . 1 A 2101 GLU HG2 . 30006 1 637 . 1 1 56 56 GLU HG3 H 1 2.268 0.004 . 2 . . 1 A 2101 GLU HG3 . 30006 1 638 . 1 1 56 56 GLU N N 15 119.599 0.016 . 1 . . 1 A 2101 GLU N . 30006 1 639 . 1 1 57 57 LEU CA C 13 58.475 0.07 . 1 . . 1 A 2102 LEU CA . 30006 1 640 . 1 1 57 57 LEU CB C 13 42.127 0.045 . 1 . . 1 A 2102 LEU CB . 30006 1 641 . 1 1 57 57 LEU CD1 C 13 26.35 0.019 . 2 . . 1 A 2102 LEU CD1 . 30006 1 642 . 1 1 57 57 LEU CD2 C 13 24.233 0.059 . 2 . . 1 A 2102 LEU CD2 . 30006 1 643 . 1 1 57 57 LEU CG C 13 27.791 0.036 . 1 . . 1 A 2102 LEU CG . 30006 1 644 . 1 1 57 57 LEU H H 1 8.689 0.008 . 1 . . 1 A 2102 LEU H . 30006 1 645 . 1 1 57 57 LEU HA H 1 3.972 0.003 . 1 . . 1 A 2102 LEU HA . 30006 1 646 . 1 1 57 57 LEU HB2 H 1 1.85 0.003 . 2 . . 1 A 2102 LEU HB2 . 30006 1 647 . 1 1 57 57 LEU HB3 H 1 1.51 0.001 . 2 . . 1 A 2102 LEU HB3 . 30006 1 648 . 1 1 57 57 LEU HD11 H 1 0.497 0.011 . 2 . . 1 A 2102 LEU HD11 . 30006 1 649 . 1 1 57 57 LEU HD12 H 1 0.497 0.011 . 2 . . 1 A 2102 LEU HD12 . 30006 1 650 . 1 1 57 57 LEU HD13 H 1 0.497 0.011 . 2 . . 1 A 2102 LEU HD13 . 30006 1 651 . 1 1 57 57 LEU HD21 H 1 0.806 0.002 . 2 . . 1 A 2102 LEU HD21 . 30006 1 652 . 1 1 57 57 LEU HD22 H 1 0.806 0.002 . 2 . . 1 A 2102 LEU HD22 . 30006 1 653 . 1 1 57 57 LEU HD23 H 1 0.806 0.002 . 2 . . 1 A 2102 LEU HD23 . 30006 1 654 . 1 1 57 57 LEU HG H 1 1.325 0.002 . 1 . . 1 A 2102 LEU HG . 30006 1 655 . 1 1 57 57 LEU N N 15 122.583 0.055 . 1 . . 1 A 2102 LEU N . 30006 1 656 . 1 1 58 58 ARG CA C 13 60.646 0.032 . 1 . . 1 A 2103 ARG CA . 30006 1 657 . 1 1 58 58 ARG CD C 13 43.709 0.069 . 1 . . 1 A 2103 ARG CD . 30006 1 658 . 1 1 58 58 ARG CG C 13 26.423 0.042 . 1 . . 1 A 2103 ARG CG . 30006 1 659 . 1 1 58 58 ARG H H 1 7.815 0.003 . 1 . . 1 A 2103 ARG H . 30006 1 660 . 1 1 58 58 ARG HA H 1 3.716 0.003 . 1 . . 1 A 2103 ARG HA . 30006 1 661 . 1 1 58 58 ARG HD2 H 1 3.21 0.003 . 2 . . 1 A 2103 ARG HD2 . 30006 1 662 . 1 1 58 58 ARG HD3 H 1 3.046 0.004 . 2 . . 1 A 2103 ARG HD3 . 30006 1 663 . 1 1 58 58 ARG HG2 H 1 1.999 0.006 . 2 . . 1 A 2103 ARG HG2 . 30006 1 664 . 1 1 58 58 ARG HG3 H 1 1.4 0.004 . 2 . . 1 A 2103 ARG HG3 . 30006 1 665 . 1 1 58 58 ARG N N 15 119.653 0 . 1 . . 1 A 2103 ARG N . 30006 1 666 . 1 1 59 59 ASN CA C 13 56.24 0.027 . 1 . . 1 A 2104 ASN CA . 30006 1 667 . 1 1 59 59 ASN CB C 13 37.186 0.026 . 1 . . 1 A 2104 ASN CB . 30006 1 668 . 1 1 59 59 ASN H H 1 8.872 0.005 . 1 . . 1 A 2104 ASN H . 30006 1 669 . 1 1 59 59 ASN HA H 1 4.405 0.004 . 1 . . 1 A 2104 ASN HA . 30006 1 670 . 1 1 59 59 ASN HB2 H 1 2.887 0.002 . 2 . . 1 A 2104 ASN HB2 . 30006 1 671 . 1 1 59 59 ASN HB3 H 1 3.079 0.002 . 2 . . 1 A 2104 ASN HB3 . 30006 1 672 . 1 1 59 59 ASN HD21 H 1 7.835 0.001 . 1 . . 1 A 2104 ASN HD21 . 30006 1 673 . 1 1 59 59 ASN HD22 H 1 6.952 0.006 . 1 . . 1 A 2104 ASN HD22 . 30006 1 674 . 1 1 59 59 ASN N N 15 120.372 0.041 . 1 . . 1 A 2104 ASN N . 30006 1 675 . 1 1 59 59 ASN ND2 N 15 111.784 0.044 . 1 . . 1 A 2104 ASN ND2 . 30006 1 676 . 1 1 60 60 THR CA C 13 66.988 0.033 . 1 . . 1 A 2105 THR CA . 30006 1 677 . 1 1 60 60 THR CB C 13 68.985 0.03 . 1 . . 1 A 2105 THR CB . 30006 1 678 . 1 1 60 60 THR CG2 C 13 21.676 0 . 1 . . 1 A 2105 THR CG2 . 30006 1 679 . 1 1 60 60 THR H H 1 8.579 0.007 . 1 . . 1 A 2105 THR H . 30006 1 680 . 1 1 60 60 THR HA H 1 4.126 0.001 . 1 . . 1 A 2105 THR HA . 30006 1 681 . 1 1 60 60 THR HB H 1 4.321 0.013 . 1 . . 1 A 2105 THR HB . 30006 1 682 . 1 1 60 60 THR HG21 H 1 1.311 0 . 1 . . 1 A 2105 THR HG21 . 30006 1 683 . 1 1 60 60 THR HG22 H 1 1.311 0 . 1 . . 1 A 2105 THR HG22 . 30006 1 684 . 1 1 60 60 THR HG23 H 1 1.311 0 . 1 . . 1 A 2105 THR HG23 . 30006 1 685 . 1 1 60 60 THR N N 15 119.579 0.055 . 1 . . 1 A 2105 THR N . 30006 1 686 . 1 1 61 61 LEU CA C 13 58.325 0.028 . 1 . . 1 A 2106 LEU CA . 30006 1 687 . 1 1 61 61 LEU CB C 13 41.734 0.016 . 1 . . 1 A 2106 LEU CB . 30006 1 688 . 1 1 61 61 LEU CD1 C 13 22.872 0.001 . 2 . . 1 A 2106 LEU CD1 . 30006 1 689 . 1 1 61 61 LEU CD2 C 13 28.117 0.04 . 2 . . 1 A 2106 LEU CD2 . 30006 1 690 . 1 1 61 61 LEU CG C 13 27.153 0 . 1 . . 1 A 2106 LEU CG . 30006 1 691 . 1 1 61 61 LEU H H 1 8.316 0.007 . 1 . . 1 A 2106 LEU H . 30006 1 692 . 1 1 61 61 LEU HA H 1 4.173 0.002 . 1 . . 1 A 2106 LEU HA . 30006 1 693 . 1 1 61 61 LEU HB2 H 1 1.094 0.003 . 2 . . 1 A 2106 LEU HB2 . 30006 1 694 . 1 1 61 61 LEU HB3 H 1 1.976 0 . 2 . . 1 A 2106 LEU HB3 . 30006 1 695 . 1 1 61 61 LEU HD11 H 1 0.778 0.003 . 2 . . 1 A 2106 LEU HD11 . 30006 1 696 . 1 1 61 61 LEU HD12 H 1 0.778 0.003 . 2 . . 1 A 2106 LEU HD12 . 30006 1 697 . 1 1 61 61 LEU HD13 H 1 0.778 0.003 . 2 . . 1 A 2106 LEU HD13 . 30006 1 698 . 1 1 61 61 LEU HD21 H 1 0.811 0.002 . 2 . . 1 A 2106 LEU HD21 . 30006 1 699 . 1 1 61 61 LEU HD22 H 1 0.811 0.002 . 2 . . 1 A 2106 LEU HD22 . 30006 1 700 . 1 1 61 61 LEU HD23 H 1 0.811 0.002 . 2 . . 1 A 2106 LEU HD23 . 30006 1 701 . 1 1 61 61 LEU HG H 1 1.821 0 . 1 . . 1 A 2106 LEU HG . 30006 1 702 . 1 1 61 61 LEU N N 15 121.626 0.038 . 1 . . 1 A 2106 LEU N . 30006 1 703 . 1 1 62 62 THR CA C 13 67.502 0.025 . 1 . . 1 A 2107 THR CA . 30006 1 704 . 1 1 62 62 THR CB C 13 69.3 0 . 1 . . 1 A 2107 THR CB . 30006 1 705 . 1 1 62 62 THR CG2 C 13 21.579 0 . 1 . . 1 A 2107 THR CG2 . 30006 1 706 . 1 1 62 62 THR H H 1 9.118 0.007 . 1 . . 1 A 2107 THR H . 30006 1 707 . 1 1 62 62 THR HA H 1 4.202 0.018 . 1 . . 1 A 2107 THR HA . 30006 1 708 . 1 1 62 62 THR HB H 1 4.35 0 . 1 . . 1 A 2107 THR HB . 30006 1 709 . 1 1 62 62 THR HG21 H 1 1.329 0.003 . 1 . . 1 A 2107 THR HG21 . 30006 1 710 . 1 1 62 62 THR HG22 H 1 1.329 0.003 . 1 . . 1 A 2107 THR HG22 . 30006 1 711 . 1 1 62 62 THR HG23 H 1 1.329 0.003 . 1 . . 1 A 2107 THR HG23 . 30006 1 712 . 1 1 62 62 THR N N 15 123.356 0.029 . 1 . . 1 A 2107 THR N . 30006 1 713 . 1 1 63 63 HIS CA C 13 59.906 0.023 . 1 . . 1 A 2108 HIS CA . 30006 1 714 . 1 1 63 63 HIS CB C 13 30.301 0.008 . 1 . . 1 A 2108 HIS CB . 30006 1 715 . 1 1 63 63 HIS CD2 C 13 120.15 0.02 . 1 . . 1 A 2108 HIS CD2 . 30006 1 716 . 1 1 63 63 HIS H H 1 7.951 0.004 . 1 . . 1 A 2108 HIS H . 30006 1 717 . 1 1 63 63 HIS HA H 1 4.386 0.006 . 1 . . 1 A 2108 HIS HA . 30006 1 718 . 1 1 63 63 HIS HB2 H 1 3.306 0.006 . 1 . . 1 A 2108 HIS HB2 . 30006 1 719 . 1 1 63 63 HIS HB3 H 1 3.306 0.006 . 1 . . 1 A 2108 HIS HB3 . 30006 1 720 . 1 1 63 63 HIS HD2 H 1 7.027 0.001 . 1 . . 1 A 2108 HIS HD2 . 30006 1 721 . 1 1 63 63 HIS N N 15 122.264 0.014 . 1 . . 1 A 2108 HIS N . 30006 1 722 . 1 1 64 64 ASN CA C 13 55.951 0 . 1 . . 1 A 2109 ASN CA . 30006 1 723 . 1 1 64 64 ASN CB C 13 40.888 0.093 . 1 . . 1 A 2109 ASN CB . 30006 1 724 . 1 1 64 64 ASN H H 1 8.274 0.009 . 1 . . 1 A 2109 ASN H . 30006 1 725 . 1 1 64 64 ASN HA H 1 4.59 0.011 . 1 . . 1 A 2109 ASN HA . 30006 1 726 . 1 1 64 64 ASN HB2 H 1 2.845 0.005 . 2 . . 1 A 2109 ASN HB2 . 30006 1 727 . 1 1 64 64 ASN HB3 H 1 2.691 0.003 . 2 . . 1 A 2109 ASN HB3 . 30006 1 728 . 1 1 64 64 ASN HD21 H 1 7.43 0.004 . 1 . . 1 A 2109 ASN HD21 . 30006 1 729 . 1 1 64 64 ASN HD22 H 1 7.332 0.004 . 1 . . 1 A 2109 ASN HD22 . 30006 1 730 . 1 1 64 64 ASN N N 15 113.492 0.036 . 1 . . 1 A 2109 ASN N . 30006 1 731 . 1 1 64 64 ASN ND2 N 15 110.54 0.015 . 1 . . 1 A 2109 ASN ND2 . 30006 1 732 . 1 1 65 65 THR CA C 13 63.054 0.064 . 1 . . 1 A 2110 THR CA . 30006 1 733 . 1 1 65 65 THR CB C 13 72.452 0.043 . 1 . . 1 A 2110 THR CB . 30006 1 734 . 1 1 65 65 THR CG2 C 13 21.383 0.006 . 1 . . 1 A 2110 THR CG2 . 30006 1 735 . 1 1 65 65 THR H H 1 8.013 0.009 . 1 . . 1 A 2110 THR H . 30006 1 736 . 1 1 65 65 THR HA H 1 4.534 0.018 . 1 . . 1 A 2110 THR HA . 30006 1 737 . 1 1 65 65 THR HB H 1 4.151 0.005 . 1 . . 1 A 2110 THR HB . 30006 1 738 . 1 1 65 65 THR HG21 H 1 1.257 0.001 . 1 . . 1 A 2110 THR HG21 . 30006 1 739 . 1 1 65 65 THR HG22 H 1 1.257 0.001 . 1 . . 1 A 2110 THR HG22 . 30006 1 740 . 1 1 65 65 THR HG23 H 1 1.257 0.001 . 1 . . 1 A 2110 THR HG23 . 30006 1 741 . 1 1 65 65 THR N N 15 105.118 0.054 . 1 . . 1 A 2110 THR N . 30006 1 742 . 1 1 66 66 GLY CA C 13 45.926 0.04 . 1 . . 1 A 2111 GLY CA . 30006 1 743 . 1 1 66 66 GLY H H 1 8.208 0.003 . 1 . . 1 A 2111 GLY H . 30006 1 744 . 1 1 66 66 GLY HA2 H 1 4.114 0.004 . 2 . . 1 A 2111 GLY HA2 . 30006 1 745 . 1 1 66 66 GLY HA3 H 1 3.789 0.006 . 2 . . 1 A 2111 GLY HA3 . 30006 1 746 . 1 1 66 66 GLY N N 15 111.304 0.028 . 1 . . 1 A 2111 GLY N . 30006 1 747 . 1 1 67 67 LEU CA C 13 53.828 0.052 . 1 . . 1 A 2112 LEU CA . 30006 1 748 . 1 1 67 67 LEU CB C 13 44.07 0.027 . 1 . . 1 A 2112 LEU CB . 30006 1 749 . 1 1 67 67 LEU CD1 C 13 26.48 0 . 2 . . 1 A 2112 LEU CD1 . 30006 1 750 . 1 1 67 67 LEU CD2 C 13 22.805 0.026 . 2 . . 1 A 2112 LEU CD2 . 30006 1 751 . 1 1 67 67 LEU CG C 13 26.816 0 . 1 . . 1 A 2112 LEU CG . 30006 1 752 . 1 1 67 67 LEU H H 1 7.659 0.001 . 1 . . 1 A 2112 LEU H . 30006 1 753 . 1 1 67 67 LEU HA H 1 4.285 0.003 . 1 . . 1 A 2112 LEU HA . 30006 1 754 . 1 1 67 67 LEU HB2 H 1 1.066 0.003 . 2 . . 1 A 2112 LEU HB2 . 30006 1 755 . 1 1 67 67 LEU HB3 H 1 1.589 0 . 2 . . 1 A 2112 LEU HB3 . 30006 1 756 . 1 1 67 67 LEU HD11 H 1 0.756 0 . 2 . . 1 A 2112 LEU HD11 . 30006 1 757 . 1 1 67 67 LEU HD12 H 1 0.756 0 . 2 . . 1 A 2112 LEU HD12 . 30006 1 758 . 1 1 67 67 LEU HD13 H 1 0.756 0 . 2 . . 1 A 2112 LEU HD13 . 30006 1 759 . 1 1 67 67 LEU HD21 H 1 0.672 0.007 . 2 . . 1 A 2112 LEU HD21 . 30006 1 760 . 1 1 67 67 LEU HD22 H 1 0.672 0.007 . 2 . . 1 A 2112 LEU HD22 . 30006 1 761 . 1 1 67 67 LEU HD23 H 1 0.672 0.007 . 2 . . 1 A 2112 LEU HD23 . 30006 1 762 . 1 1 67 67 LEU HG H 1 1.41 0.006 . 1 . . 1 A 2112 LEU HG . 30006 1 763 . 1 1 67 67 LEU N N 15 120.026 0.034 . 1 . . 1 A 2112 LEU N . 30006 1 764 . 1 1 68 68 ASP CA C 13 53.904 0.053 . 1 . . 1 A 2113 ASP CA . 30006 1 765 . 1 1 68 68 ASP CB C 13 40.248 0.048 . 1 . . 1 A 2113 ASP CB . 30006 1 766 . 1 1 68 68 ASP H H 1 8.556 0.003 . 1 . . 1 A 2113 ASP H . 30006 1 767 . 1 1 68 68 ASP HA H 1 4.632 0.004 . 1 . . 1 A 2113 ASP HA . 30006 1 768 . 1 1 68 68 ASP HB2 H 1 2.687 0.003 . 2 . . 1 A 2113 ASP HB2 . 30006 1 769 . 1 1 68 68 ASP HB3 H 1 2.536 0.003 . 2 . . 1 A 2113 ASP HB3 . 30006 1 770 . 1 1 68 68 ASP N N 15 120.805 0.026 . 1 . . 1 A 2113 ASP N . 30006 1 771 . 1 1 69 69 LEU CB C 13 43.367 0 . 1 . . 1 A 2114 LEU CB . 30006 1 772 . 1 1 69 69 LEU CD1 C 13 21.717 0 . 2 . . 1 A 2114 LEU CD1 . 30006 1 773 . 1 1 69 69 LEU CD2 C 13 23.049 0.047 . 2 . . 1 A 2114 LEU CD2 . 30006 1 774 . 1 1 69 69 LEU H H 1 7.862 0.003 . 1 . . 1 A 2114 LEU H . 30006 1 775 . 1 1 69 69 LEU HA H 1 4.927 0.005 . 1 . . 1 A 2114 LEU HA . 30006 1 776 . 1 1 69 69 LEU HB3 H 1 1.412 0 . 1 . . 1 A 2114 LEU HB3 . 30006 1 777 . 1 1 69 69 LEU HD11 H 1 1.221 0 . 2 . . 1 A 2114 LEU HD11 . 30006 1 778 . 1 1 69 69 LEU HD12 H 1 1.221 0 . 2 . . 1 A 2114 LEU HD12 . 30006 1 779 . 1 1 69 69 LEU HD13 H 1 1.221 0 . 2 . . 1 A 2114 LEU HD13 . 30006 1 780 . 1 1 69 69 LEU HD21 H 1 0.914 0.009 . 2 . . 1 A 2114 LEU HD21 . 30006 1 781 . 1 1 69 69 LEU HD22 H 1 0.914 0.009 . 2 . . 1 A 2114 LEU HD22 . 30006 1 782 . 1 1 69 69 LEU HD23 H 1 0.914 0.009 . 2 . . 1 A 2114 LEU HD23 . 30006 1 783 . 1 1 69 69 LEU N N 15 125.989 0.032 . 1 . . 1 A 2114 LEU N . 30006 1 784 . 1 1 70 70 PRO CB C 13 31.751 0.04 . 1 . . 1 A 2115 PRO CB . 30006 1 785 . 1 1 70 70 PRO CD C 13 51.134 0.103 . 1 . . 1 A 2115 PRO CD . 30006 1 786 . 1 1 70 70 PRO CG C 13 27.314 0.091 . 1 . . 1 A 2115 PRO CG . 30006 1 787 . 1 1 70 70 PRO HA H 1 4.924 0.003 . 1 . . 1 A 2115 PRO HA . 30006 1 788 . 1 1 70 70 PRO HB2 H 1 2.018 0.008 . 2 . . 1 A 2115 PRO HB2 . 30006 1 789 . 1 1 70 70 PRO HB3 H 1 2.44 0.008 . 2 . . 1 A 2115 PRO HB3 . 30006 1 790 . 1 1 70 70 PRO HD2 H 1 3.959 0.021 . 2 . . 1 A 2115 PRO HD2 . 30006 1 791 . 1 1 70 70 PRO HD3 H 1 3.709 0.006 . 2 . . 1 A 2115 PRO HD3 . 30006 1 792 . 1 1 70 70 PRO HG2 H 1 2.209 0.004 . 2 . . 1 A 2115 PRO HG2 . 30006 1 793 . 1 1 70 70 PRO HG3 H 1 1.919 0.01 . 2 . . 1 A 2115 PRO HG3 . 30006 1 794 . 1 1 71 71 PRO CA C 13 64.993 0.089 . 1 . . 1 A 2116 PRO CA . 30006 1 795 . 1 1 71 71 PRO CB C 13 32.035 0.025 . 1 . . 1 A 2116 PRO CB . 30006 1 796 . 1 1 71 71 PRO CD C 13 50.561 0 . 1 . . 1 A 2116 PRO CD . 30006 1 797 . 1 1 71 71 PRO CG C 13 27.826 0.008 . 1 . . 1 A 2116 PRO CG . 30006 1 798 . 1 1 71 71 PRO HA H 1 4.067 0.004 . 1 . . 1 A 2116 PRO HA . 30006 1 799 . 1 1 71 71 PRO HB2 H 1 2.013 0 . 2 . . 1 A 2116 PRO HB2 . 30006 1 800 . 1 1 71 71 PRO HB3 H 1 2.34 0.002 . 2 . . 1 A 2116 PRO HB3 . 30006 1 801 . 1 1 71 71 PRO HD2 H 1 3.918 0.023 . 2 . . 1 A 2116 PRO HD2 . 30006 1 802 . 1 1 71 71 PRO HD3 H 1 3.895 0 . 2 . . 1 A 2116 PRO HD3 . 30006 1 803 . 1 1 71 71 PRO HG2 H 1 2.133 0.003 . 1 . . 1 A 2116 PRO HG2 . 30006 1 804 . 1 1 71 71 PRO HG3 H 1 2.133 0.003 . 1 . . 1 A 2116 PRO HG3 . 30006 1 805 . 1 1 72 72 THR CA C 13 61.634 0.066 . 1 . . 1 A 2117 THR CA . 30006 1 806 . 1 1 72 72 THR CB C 13 68.267 0.073 . 1 . . 1 A 2117 THR CB . 30006 1 807 . 1 1 72 72 THR CG2 C 13 21.856 0.039 . 1 . . 1 A 2117 THR CG2 . 30006 1 808 . 1 1 72 72 THR H H 1 6.742 0.006 . 1 . . 1 A 2117 THR H . 30006 1 809 . 1 1 72 72 THR HA H 1 4.217 0.023 . 1 . . 1 A 2117 THR HA . 30006 1 810 . 1 1 72 72 THR HB H 1 4.802 0.006 . 1 . . 1 A 2117 THR HB . 30006 1 811 . 1 1 72 72 THR HG21 H 1 1.167 0.003 . 1 . . 1 A 2117 THR HG21 . 30006 1 812 . 1 1 72 72 THR HG22 H 1 1.167 0.003 . 1 . . 1 A 2117 THR HG22 . 30006 1 813 . 1 1 72 72 THR HG23 H 1 1.167 0.003 . 1 . . 1 A 2117 THR HG23 . 30006 1 814 . 1 1 72 72 THR N N 15 103.48 0.039 . 1 . . 1 A 2117 THR N . 30006 1 815 . 1 1 73 73 LEU CA C 13 59.65 0.084 . 1 . . 1 A 2118 LEU CA . 30006 1 816 . 1 1 73 73 LEU CB C 13 43.653 0.075 . 1 . . 1 A 2118 LEU CB . 30006 1 817 . 1 1 73 73 LEU CD1 C 13 27.797 0.038 . 2 . . 1 A 2118 LEU CD1 . 30006 1 818 . 1 1 73 73 LEU CD2 C 13 24.786 0.055 . 2 . . 1 A 2118 LEU CD2 . 30006 1 819 . 1 1 73 73 LEU CG C 13 26.41 0.07 . 1 . . 1 A 2118 LEU CG . 30006 1 820 . 1 1 73 73 LEU H H 1 7.41 0.006 . 1 . . 1 A 2118 LEU H . 30006 1 821 . 1 1 73 73 LEU HA H 1 4.062 0.022 . 1 . . 1 A 2118 LEU HA . 30006 1 822 . 1 1 73 73 LEU HB2 H 1 1.721 0.004 . 2 . . 1 A 2118 LEU HB2 . 30006 1 823 . 1 1 73 73 LEU HB3 H 1 2.057 0.013 . 2 . . 1 A 2118 LEU HB3 . 30006 1 824 . 1 1 73 73 LEU HD11 H 1 0.928 0.003 . 2 . . 1 A 2118 LEU HD11 . 30006 1 825 . 1 1 73 73 LEU HD12 H 1 0.928 0.003 . 2 . . 1 A 2118 LEU HD12 . 30006 1 826 . 1 1 73 73 LEU HD13 H 1 0.928 0.003 . 2 . . 1 A 2118 LEU HD13 . 30006 1 827 . 1 1 73 73 LEU HD21 H 1 1.104 0.008 . 2 . . 1 A 2118 LEU HD21 . 30006 1 828 . 1 1 73 73 LEU HD22 H 1 1.104 0.008 . 2 . . 1 A 2118 LEU HD22 . 30006 1 829 . 1 1 73 73 LEU HD23 H 1 1.104 0.008 . 2 . . 1 A 2118 LEU HD23 . 30006 1 830 . 1 1 73 73 LEU HG H 1 1.562 0.003 . 1 . . 1 A 2118 LEU HG . 30006 1 831 . 1 1 73 73 LEU N N 15 123.22 0.015 . 1 . . 1 A 2118 LEU N . 30006 1 832 . 1 1 74 74 ILE CA C 13 60.844 0.017 . 1 . . 1 A 2119 ILE CA . 30006 1 833 . 1 1 74 74 ILE CB C 13 35.877 0.03 . 1 . . 1 A 2119 ILE CB . 30006 1 834 . 1 1 74 74 ILE CD1 C 13 11.371 0.046 . 1 . . 1 A 2119 ILE CD1 . 30006 1 835 . 1 1 74 74 ILE CG1 C 13 29.129 0.042 . 1 . . 1 A 2119 ILE CG1 . 30006 1 836 . 1 1 74 74 ILE CG2 C 13 18.913 0.022 . 1 . . 1 A 2119 ILE CG2 . 30006 1 837 . 1 1 74 74 ILE H H 1 8.219 0.007 . 1 . . 1 A 2119 ILE H . 30006 1 838 . 1 1 74 74 ILE HA H 1 3.85 0.005 . 1 . . 1 A 2119 ILE HA . 30006 1 839 . 1 1 74 74 ILE HB H 1 1.707 0.004 . 1 . . 1 A 2119 ILE HB . 30006 1 840 . 1 1 74 74 ILE HD11 H 1 0.219 0.003 . 1 . . 1 A 2119 ILE HD11 . 30006 1 841 . 1 1 74 74 ILE HD12 H 1 0.219 0.003 . 1 . . 1 A 2119 ILE HD12 . 30006 1 842 . 1 1 74 74 ILE HD13 H 1 0.219 0.003 . 1 . . 1 A 2119 ILE HD13 . 30006 1 843 . 1 1 74 74 ILE HG12 H 1 1.27 0.006 . 2 . . 1 A 2119 ILE HG12 . 30006 1 844 . 1 1 74 74 ILE HG13 H 1 0.803 0.005 . 2 . . 1 A 2119 ILE HG13 . 30006 1 845 . 1 1 74 74 ILE HG21 H 1 0.427 0.007 . 1 . . 1 A 2119 ILE HG21 . 30006 1 846 . 1 1 74 74 ILE HG22 H 1 0.427 0.007 . 1 . . 1 A 2119 ILE HG22 . 30006 1 847 . 1 1 74 74 ILE HG23 H 1 0.427 0.007 . 1 . . 1 A 2119 ILE HG23 . 30006 1 848 . 1 1 74 74 ILE N N 15 113.7 0.021 . 1 . . 1 A 2119 ILE N . 30006 1 849 . 1 1 75 75 PHE CA C 13 59.662 0.028 . 1 . . 1 A 2120 PHE CA . 30006 1 850 . 1 1 75 75 PHE CB C 13 38.94 0.027 . 1 . . 1 A 2120 PHE CB . 30006 1 851 . 1 1 75 75 PHE CD1 C 13 131.709 0.015 . 3 . . 1 A 2120 PHE CD1 . 30006 1 852 . 1 1 75 75 PHE CD2 C 13 131.709 0.015 . 3 . . 1 A 2120 PHE CD2 . 30006 1 853 . 1 1 75 75 PHE CE1 C 13 131.668 0.064 . 3 . . 1 A 2120 PHE CE1 . 30006 1 854 . 1 1 75 75 PHE CE2 C 13 131.668 0.064 . 3 . . 1 A 2120 PHE CE2 . 30006 1 855 . 1 1 75 75 PHE H H 1 7.497 0.008 . 1 . . 1 A 2120 PHE H . 30006 1 856 . 1 1 75 75 PHE HA H 1 4.282 0.012 . 1 . . 1 A 2120 PHE HA . 30006 1 857 . 1 1 75 75 PHE HB2 H 1 2.985 0.005 . 2 . . 1 A 2120 PHE HB2 . 30006 1 858 . 1 1 75 75 PHE HB3 H 1 3.184 0.01 . 2 . . 1 A 2120 PHE HB3 . 30006 1 859 . 1 1 75 75 PHE HD1 H 1 7.193 0.005 . 3 . . 1 A 2120 PHE HD1 . 30006 1 860 . 1 1 75 75 PHE HD2 H 1 7.193 0.005 . 3 . . 1 A 2120 PHE HD2 . 30006 1 861 . 1 1 75 75 PHE HE1 H 1 7.296 0.002 . 3 . . 1 A 2120 PHE HE1 . 30006 1 862 . 1 1 75 75 PHE HE2 H 1 7.296 0.002 . 3 . . 1 A 2120 PHE HE2 . 30006 1 863 . 1 1 75 75 PHE HZ H 1 7.19 0 . 1 . . 1 A 2120 PHE HZ . 30006 1 864 . 1 1 75 75 PHE N N 15 119.6 0.051 . 1 . . 1 A 2120 PHE N . 30006 1 865 . 1 1 76 76 ASP CA C 13 56.25 0.012 . 1 . . 1 A 2121 ASP CA . 30006 1 866 . 1 1 76 76 ASP CB C 13 41.052 0.024 . 1 . . 1 A 2121 ASP CB . 30006 1 867 . 1 1 76 76 ASP H H 1 8.004 0.005 . 1 . . 1 A 2121 ASP H . 30006 1 868 . 1 1 76 76 ASP HA H 1 4.03 0.004 . 1 . . 1 A 2121 ASP HA . 30006 1 869 . 1 1 76 76 ASP HB2 H 1 1.901 0.002 . 2 . . 1 A 2121 ASP HB2 . 30006 1 870 . 1 1 76 76 ASP HB3 H 1 2.351 0.005 . 2 . . 1 A 2121 ASP HB3 . 30006 1 871 . 1 1 76 76 ASP N N 15 118.495 0.03 . 1 . . 1 A 2121 ASP N . 30006 1 872 . 1 1 77 77 HIS CB C 13 30.569 0.049 . 1 . . 1 A 2122 HIS CB . 30006 1 873 . 1 1 77 77 HIS CD2 C 13 121.473 0.04 . 1 . . 1 A 2122 HIS CD2 . 30006 1 874 . 1 1 77 77 HIS H H 1 7.317 0.003 . 1 . . 1 A 2122 HIS H . 30006 1 875 . 1 1 77 77 HIS HA H 1 4.993 0 . 1 . . 1 A 2122 HIS HA . 30006 1 876 . 1 1 77 77 HIS HB2 H 1 2.368 0.006 . 2 . . 1 A 2122 HIS HB2 . 30006 1 877 . 1 1 77 77 HIS HB3 H 1 3.154 0.014 . 2 . . 1 A 2122 HIS HB3 . 30006 1 878 . 1 1 77 77 HIS HD2 H 1 6.838 0.002 . 1 . . 1 A 2122 HIS HD2 . 30006 1 879 . 1 1 77 77 HIS HE1 H 1 7.313 0.005 . 1 . . 1 A 2122 HIS HE1 . 30006 1 880 . 1 1 77 77 HIS N N 15 117.484 0.062 . 1 . . 1 A 2122 HIS N . 30006 1 881 . 1 1 78 78 PRO CA C 13 66.304 0 . 1 . . 1 A 2123 PRO CA . 30006 1 882 . 1 1 78 78 PRO CB C 13 33.158 0.02 . 1 . . 1 A 2123 PRO CB . 30006 1 883 . 1 1 78 78 PRO CD C 13 50.724 0.035 . 1 . . 1 A 2123 PRO CD . 30006 1 884 . 1 1 78 78 PRO CG C 13 27.074 0.076 . 1 . . 1 A 2123 PRO CG . 30006 1 885 . 1 1 78 78 PRO HA H 1 5.155 0.001 . 1 . . 1 A 2123 PRO HA . 30006 1 886 . 1 1 78 78 PRO HB2 H 1 2.359 0.002 . 2 . . 1 A 2123 PRO HB2 . 30006 1 887 . 1 1 78 78 PRO HB3 H 1 2.359 0.002 . 2 . . 1 A 2123 PRO HB3 . 30006 1 888 . 1 1 78 78 PRO HD2 H 1 3.648 0.003 . 2 . . 1 A 2123 PRO HD2 . 30006 1 889 . 1 1 78 78 PRO HD3 H 1 3.403 0.004 . 2 . . 1 A 2123 PRO HD3 . 30006 1 890 . 1 1 78 78 PRO HG2 H 1 2.033 0 . 2 . . 1 A 2123 PRO HG2 . 30006 1 891 . 1 1 78 78 PRO HG3 H 1 1.939 0.006 . 2 . . 1 A 2123 PRO HG3 . 30006 1 892 . 1 1 79 79 THR CA C 13 57.808 0 . 1 . . 1 A 2124 THR CA . 30006 1 893 . 1 1 79 79 THR CB C 13 70.719 0.014 . 1 . . 1 A 2124 THR CB . 30006 1 894 . 1 1 79 79 THR CG2 C 13 21.513 0.041 . 1 . . 1 A 2124 THR CG2 . 30006 1 895 . 1 1 79 79 THR H H 1 7.435 0.007 . 1 . . 1 A 2124 THR H . 30006 1 896 . 1 1 79 79 THR HA H 1 4.443 0 . 1 . . 1 A 2124 THR HA . 30006 1 897 . 1 1 79 79 THR HB H 1 4.436 0.002 . 1 . . 1 A 2124 THR HB . 30006 1 898 . 1 1 79 79 THR HG21 H 1 1.008 0.007 . 1 . . 1 A 2124 THR HG21 . 30006 1 899 . 1 1 79 79 THR HG22 H 1 1.008 0.007 . 1 . . 1 A 2124 THR HG22 . 30006 1 900 . 1 1 79 79 THR HG23 H 1 1.008 0.007 . 1 . . 1 A 2124 THR HG23 . 30006 1 901 . 1 1 79 79 THR N N 15 111.278 0.044 . 1 . . 1 A 2124 THR N . 30006 1 902 . 1 1 80 80 PRO CA C 13 66.515 0.084 . 1 . . 1 A 2125 PRO CA . 30006 1 903 . 1 1 80 80 PRO CD C 13 51.221 0.024 . 1 . . 1 A 2125 PRO CD . 30006 1 904 . 1 1 80 80 PRO CG C 13 26.936 0.022 . 1 . . 1 A 2125 PRO CG . 30006 1 905 . 1 1 80 80 PRO HA H 1 4.118 0.01 . 1 . . 1 A 2125 PRO HA . 30006 1 906 . 1 1 80 80 PRO HD2 H 1 3.764 0.002 . 2 . . 1 A 2125 PRO HD2 . 30006 1 907 . 1 1 80 80 PRO HD3 H 1 2.537 0.002 . 2 . . 1 A 2125 PRO HD3 . 30006 1 908 . 1 1 80 80 PRO HG2 H 1 1.906 0.002 . 2 . . 1 A 2125 PRO HG2 . 30006 1 909 . 1 1 80 80 PRO HG3 H 1 1.334 0 . 2 . . 1 A 2125 PRO HG3 . 30006 1 910 . 1 1 81 81 HIS CA C 13 60.795 0.06 . 1 . . 1 A 2126 HIS CA . 30006 1 911 . 1 1 81 81 HIS CB C 13 31.517 0.028 . 1 . . 1 A 2126 HIS CB . 30006 1 912 . 1 1 81 81 HIS CD2 C 13 118.852 0.065 . 1 . . 1 A 2126 HIS CD2 . 30006 1 913 . 1 1 81 81 HIS CE1 C 13 138.951 0.047 . 1 . . 1 A 2126 HIS CE1 . 30006 1 914 . 1 1 81 81 HIS H H 1 9.068 0.004 . 1 . . 1 A 2126 HIS H . 30006 1 915 . 1 1 81 81 HIS HA H 1 4.275 0.002 . 1 . . 1 A 2126 HIS HA . 30006 1 916 . 1 1 81 81 HIS HB2 H 1 2.907 0.013 . 2 . . 1 A 2126 HIS HB2 . 30006 1 917 . 1 1 81 81 HIS HB3 H 1 2.906 0.013 . 2 . . 1 A 2126 HIS HB3 . 30006 1 918 . 1 1 81 81 HIS HD2 H 1 6.917 0.006 . 1 . . 1 A 2126 HIS HD2 . 30006 1 919 . 1 1 81 81 HIS HE1 H 1 7.651 0.003 . 1 . . 1 A 2126 HIS HE1 . 30006 1 920 . 1 1 81 81 HIS N N 15 119.534 0.023 . 1 . . 1 A 2126 HIS N . 30006 1 921 . 1 1 82 82 ALA CA C 13 55.094 0.073 . 1 . . 1 A 2127 ALA CA . 30006 1 922 . 1 1 82 82 ALA CB C 13 18.442 0.018 . 1 . . 1 A 2127 ALA CB . 30006 1 923 . 1 1 82 82 ALA H H 1 8.427 0.003 . 1 . . 1 A 2127 ALA H . 30006 1 924 . 1 1 82 82 ALA HA H 1 4.144 0.005 . 1 . . 1 A 2127 ALA HA . 30006 1 925 . 1 1 82 82 ALA HB1 H 1 1.71 0.004 . 1 . . 1 A 2127 ALA HB1 . 30006 1 926 . 1 1 82 82 ALA HB2 H 1 1.71 0.004 . 1 . . 1 A 2127 ALA HB2 . 30006 1 927 . 1 1 82 82 ALA HB3 H 1 1.71 0.004 . 1 . . 1 A 2127 ALA HB3 . 30006 1 928 . 1 1 82 82 ALA N N 15 122.455 0.026 . 1 . . 1 A 2127 ALA N . 30006 1 929 . 1 1 83 83 LEU CA C 13 58.027 0.039 . 1 . . 1 A 2128 LEU CA . 30006 1 930 . 1 1 83 83 LEU CB C 13 41.546 0.033 . 1 . . 1 A 2128 LEU CB . 30006 1 931 . 1 1 83 83 LEU CD1 C 13 27.273 0.029 . 2 . . 1 A 2128 LEU CD1 . 30006 1 932 . 1 1 83 83 LEU CD2 C 13 23.928 0.051 . 2 . . 1 A 2128 LEU CD2 . 30006 1 933 . 1 1 83 83 LEU CG C 13 27.392 0.008 . 1 . . 1 A 2128 LEU CG . 30006 1 934 . 1 1 83 83 LEU H H 1 8.876 0.007 . 1 . . 1 A 2128 LEU H . 30006 1 935 . 1 1 83 83 LEU HA H 1 4.071 0.017 . 1 . . 1 A 2128 LEU HA . 30006 1 936 . 1 1 83 83 LEU HB2 H 1 2.24 0.002 . 2 . . 1 A 2128 LEU HB2 . 30006 1 937 . 1 1 83 83 LEU HB3 H 1 1.983 0 . 2 . . 1 A 2128 LEU HB3 . 30006 1 938 . 1 1 83 83 LEU HD11 H 1 1.01 0.013 . 2 . . 1 A 2128 LEU HD11 . 30006 1 939 . 1 1 83 83 LEU HD12 H 1 1.01 0.013 . 2 . . 1 A 2128 LEU HD12 . 30006 1 940 . 1 1 83 83 LEU HD13 H 1 1.01 0.013 . 2 . . 1 A 2128 LEU HD13 . 30006 1 941 . 1 1 83 83 LEU HD21 H 1 1.045 0.003 . 2 . . 1 A 2128 LEU HD21 . 30006 1 942 . 1 1 83 83 LEU HD22 H 1 1.045 0.003 . 2 . . 1 A 2128 LEU HD22 . 30006 1 943 . 1 1 83 83 LEU HD23 H 1 1.045 0.003 . 2 . . 1 A 2128 LEU HD23 . 30006 1 944 . 1 1 83 83 LEU HG H 1 1.643 0.002 . 1 . . 1 A 2128 LEU HG . 30006 1 945 . 1 1 83 83 LEU N N 15 120.377 0.044 . 1 . . 1 A 2128 LEU N . 30006 1 946 . 1 1 84 84 THR CA C 13 68.132 0.083 . 1 . . 1 A 2129 THR CA . 30006 1 947 . 1 1 84 84 THR CB C 13 68.365 0.077 . 1 . . 1 A 2129 THR CB . 30006 1 948 . 1 1 84 84 THR CG2 C 13 21.637 0.018 . 1 . . 1 A 2129 THR CG2 . 30006 1 949 . 1 1 84 84 THR H H 1 8.921 0.014 . 1 . . 1 A 2129 THR H . 30006 1 950 . 1 1 84 84 THR HA H 1 4.398 0.002 . 1 . . 1 A 2129 THR HA . 30006 1 951 . 1 1 84 84 THR HB H 1 3.54 0.005 . 1 . . 1 A 2129 THR HB . 30006 1 952 . 1 1 84 84 THR HG21 H 1 1.088 0.007 . 1 . . 1 A 2129 THR HG21 . 30006 1 953 . 1 1 84 84 THR HG22 H 1 1.088 0.007 . 1 . . 1 A 2129 THR HG22 . 30006 1 954 . 1 1 84 84 THR HG23 H 1 1.088 0.007 . 1 . . 1 A 2129 THR HG23 . 30006 1 955 . 1 1 84 84 THR N N 15 118.36 0.026 . 1 . . 1 A 2129 THR N . 30006 1 956 . 1 1 85 85 GLN CA C 13 58.818 0.061 . 1 . . 1 A 2130 GLN CA . 30006 1 957 . 1 1 85 85 GLN CG C 13 33.649 0.057 . 1 . . 1 A 2130 GLN CG . 30006 1 958 . 1 1 85 85 GLN H H 1 7.895 0.007 . 1 . . 1 A 2130 GLN H . 30006 1 959 . 1 1 85 85 GLN HA H 1 3.989 0.009 . 1 . . 1 A 2130 GLN HA . 30006 1 960 . 1 1 85 85 GLN HB2 H 1 2.052 0.004 . 2 . . 1 A 2130 GLN HB2 . 30006 1 961 . 1 1 85 85 GLN HB3 H 1 2.149 0 . 2 . . 1 A 2130 GLN HB3 . 30006 1 962 . 1 1 85 85 GLN HE21 H 1 7.046 0 . 1 . . 1 A 2130 GLN HE21 . 30006 1 963 . 1 1 85 85 GLN HE22 H 1 7.077 0 . 1 . . 1 A 2130 GLN HE22 . 30006 1 964 . 1 1 85 85 GLN HG2 H 1 2.213 0.022 . 2 . . 1 A 2130 GLN HG2 . 30006 1 965 . 1 1 85 85 GLN HG3 H 1 2.156 0.008 . 2 . . 1 A 2130 GLN HG3 . 30006 1 966 . 1 1 85 85 GLN N N 15 118.811 0.016 . 1 . . 1 A 2130 GLN N . 30006 1 967 . 1 1 85 85 GLN NE2 N 15 113.481 0.001 . 1 . . 1 A 2130 GLN NE2 . 30006 1 968 . 1 1 86 86 HIS CA C 13 60.056 0.037 . 1 . . 1 A 2131 HIS CA . 30006 1 969 . 1 1 86 86 HIS CB C 13 28.68 0.029 . 1 . . 1 A 2131 HIS CB . 30006 1 970 . 1 1 86 86 HIS CD2 C 13 124.011 0.021 . 1 . . 1 A 2131 HIS CD2 . 30006 1 971 . 1 1 86 86 HIS CE1 C 13 139.433 0.033 . 1 . . 1 A 2131 HIS CE1 . 30006 1 972 . 1 1 86 86 HIS H H 1 7.919 0.011 . 1 . . 1 A 2131 HIS H . 30006 1 973 . 1 1 86 86 HIS HA H 1 4.252 0.002 . 1 . . 1 A 2131 HIS HA . 30006 1 974 . 1 1 86 86 HIS HB2 H 1 2.536 0.004 . 2 . . 1 A 2131 HIS HB2 . 30006 1 975 . 1 1 86 86 HIS HB3 H 1 2.846 0.003 . 2 . . 1 A 2131 HIS HB3 . 30006 1 976 . 1 1 86 86 HIS HD2 H 1 6.049 0.005 . 1 . . 1 A 2131 HIS HD2 . 30006 1 977 . 1 1 86 86 HIS HE1 H 1 7.738 0.002 . 1 . . 1 A 2131 HIS HE1 . 30006 1 978 . 1 1 86 86 HIS N N 15 119.733 0.038 . 1 . . 1 A 2131 HIS N . 30006 1 979 . 1 1 87 87 LEU CA C 13 57.889 0.018 . 1 . . 1 A 2132 LEU CA . 30006 1 980 . 1 1 87 87 LEU CB C 13 41.909 0.04 . 1 . . 1 A 2132 LEU CB . 30006 1 981 . 1 1 87 87 LEU CD1 C 13 23.113 0.066 . 2 . . 1 A 2132 LEU CD1 . 30006 1 982 . 1 1 87 87 LEU CD2 C 13 26.668 0.042 . 2 . . 1 A 2132 LEU CD2 . 30006 1 983 . 1 1 87 87 LEU CG C 13 26.535 0.042 . 1 . . 1 A 2132 LEU CG . 30006 1 984 . 1 1 87 87 LEU H H 1 8.603 0.005 . 1 . . 1 A 2132 LEU H . 30006 1 985 . 1 1 87 87 LEU HA H 1 3.555 0.002 . 1 . . 1 A 2132 LEU HA . 30006 1 986 . 1 1 87 87 LEU HB2 H 1 1.207 0 . 2 . . 1 A 2132 LEU HB2 . 30006 1 987 . 1 1 87 87 LEU HB3 H 1 2.037 0.011 . 2 . . 1 A 2132 LEU HB3 . 30006 1 988 . 1 1 87 87 LEU HD11 H 1 0.804 0.004 . 2 . . 1 A 2132 LEU HD11 . 30006 1 989 . 1 1 87 87 LEU HD12 H 1 0.804 0.004 . 2 . . 1 A 2132 LEU HD12 . 30006 1 990 . 1 1 87 87 LEU HD13 H 1 0.804 0.004 . 2 . . 1 A 2132 LEU HD13 . 30006 1 991 . 1 1 87 87 LEU HD21 H 1 0.799 0.005 . 2 . . 1 A 2132 LEU HD21 . 30006 1 992 . 1 1 87 87 LEU HD22 H 1 0.799 0.005 . 2 . . 1 A 2132 LEU HD22 . 30006 1 993 . 1 1 87 87 LEU HD23 H 1 0.799 0.005 . 2 . . 1 A 2132 LEU HD23 . 30006 1 994 . 1 1 87 87 LEU HG H 1 2.104 0.001 . 1 . . 1 A 2132 LEU HG . 30006 1 995 . 1 1 87 87 LEU N N 15 116.92 0.031 . 1 . . 1 A 2132 LEU N . 30006 1 996 . 1 1 88 88 HIS CA C 13 60.874 0.024 . 1 . . 1 A 2133 HIS CA . 30006 1 997 . 1 1 88 88 HIS CB C 13 31.51 0.027 . 1 . . 1 A 2133 HIS CB . 30006 1 998 . 1 1 88 88 HIS CD2 C 13 116.229 0.056 . 1 . . 1 A 2133 HIS CD2 . 30006 1 999 . 1 1 88 88 HIS CE1 C 13 138.794 0.039 . 1 . . 1 A 2133 HIS CE1 . 30006 1 1000 . 1 1 88 88 HIS H H 1 8.538 0.004 . 1 . . 1 A 2133 HIS H . 30006 1 1001 . 1 1 88 88 HIS HA H 1 3.858 0.003 . 1 . . 1 A 2133 HIS HA . 30006 1 1002 . 1 1 88 88 HIS HB2 H 1 3.282 0.006 . 2 . . 1 A 2133 HIS HB2 . 30006 1 1003 . 1 1 88 88 HIS HB3 H 1 2.979 0.003 . 2 . . 1 A 2133 HIS HB3 . 30006 1 1004 . 1 1 88 88 HIS HD2 H 1 6.642 0.003 . 1 . . 1 A 2133 HIS HD2 . 30006 1 1005 . 1 1 88 88 HIS HE1 H 1 7.733 0.006 . 1 . . 1 A 2133 HIS HE1 . 30006 1 1006 . 1 1 88 88 HIS N N 15 118.51 0.036 . 1 . . 1 A 2133 HIS N . 30006 1 1007 . 1 1 89 89 THR CA C 13 66.672 0.068 . 1 . . 1 A 2134 THR CA . 30006 1 1008 . 1 1 89 89 THR CB C 13 68.935 0.019 . 1 . . 1 A 2134 THR CB . 30006 1 1009 . 1 1 89 89 THR H H 1 8.261 0.006 . 1 . . 1 A 2134 THR H . 30006 1 1010 . 1 1 89 89 THR HA H 1 3.701 0.004 . 1 . . 1 A 2134 THR HA . 30006 1 1011 . 1 1 89 89 THR HB H 1 4.248 0.005 . 1 . . 1 A 2134 THR HB . 30006 1 1012 . 1 1 89 89 THR HG21 H 1 1.215 0 . 1 . . 1 A 2134 THR HG21 . 30006 1 1013 . 1 1 89 89 THR HG22 H 1 1.215 0 . 1 . . 1 A 2134 THR HG22 . 30006 1 1014 . 1 1 89 89 THR HG23 H 1 1.215 0 . 1 . . 1 A 2134 THR HG23 . 30006 1 1015 . 1 1 89 89 THR N N 15 117.138 0.041 . 1 . . 1 A 2134 THR N . 30006 1 1016 . 1 1 90 90 ARG CA C 13 58.045 0.064 . 1 . . 1 A 2135 ARG CA . 30006 1 1017 . 1 1 90 90 ARG CB C 13 30.155 0.014 . 1 . . 1 A 2135 ARG CB . 30006 1 1018 . 1 1 90 90 ARG CD C 13 42.297 0.034 . 1 . . 1 A 2135 ARG CD . 30006 1 1019 . 1 1 90 90 ARG CG C 13 26.632 0.057 . 1 . . 1 A 2135 ARG CG . 30006 1 1020 . 1 1 90 90 ARG H H 1 7.919 0.003 . 1 . . 1 A 2135 ARG H . 30006 1 1021 . 1 1 90 90 ARG HA H 1 3.969 0.014 . 1 . . 1 A 2135 ARG HA . 30006 1 1022 . 1 1 90 90 ARG HB2 H 1 1.662 0.007 . 2 . . 1 A 2135 ARG HB2 . 30006 1 1023 . 1 1 90 90 ARG HB3 H 1 1.66 0.006 . 2 . . 1 A 2135 ARG HB3 . 30006 1 1024 . 1 1 90 90 ARG HD2 H 1 3.056 0.004 . 2 . . 1 A 2135 ARG HD2 . 30006 1 1025 . 1 1 90 90 ARG HD3 H 1 2.925 0.003 . 2 . . 1 A 2135 ARG HD3 . 30006 1 1026 . 1 1 90 90 ARG HG2 H 1 1.177 0.003 . 1 . . 1 A 2135 ARG HG2 . 30006 1 1027 . 1 1 90 90 ARG HG3 H 1 1.177 0.003 . 1 . . 1 A 2135 ARG HG3 . 30006 1 1028 . 1 1 90 90 ARG N N 15 119.192 0.08 . 1 . . 1 A 2135 ARG N . 30006 1 1029 . 1 1 91 91 LEU CA C 13 56.669 0.018 . 1 . . 1 A 2136 LEU CA . 30006 1 1030 . 1 1 91 91 LEU CB C 13 42.757 0.068 . 1 . . 1 A 2136 LEU CB . 30006 1 1031 . 1 1 91 91 LEU CD1 C 13 26.87 0 . 2 . . 1 A 2136 LEU CD1 . 30006 1 1032 . 1 1 91 91 LEU CD2 C 13 23.625 0 . 2 . . 1 A 2136 LEU CD2 . 30006 1 1033 . 1 1 91 91 LEU CG C 13 27.875 0 . 1 . . 1 A 2136 LEU CG . 30006 1 1034 . 1 1 91 91 LEU H H 1 8.147 0.018 . 1 . . 1 A 2136 LEU H . 30006 1 1035 . 1 1 91 91 LEU HA H 1 4.234 0.003 . 1 . . 1 A 2136 LEU HA . 30006 1 1036 . 1 1 91 91 LEU HB2 H 1 1.769 0.011 . 2 . . 1 A 2136 LEU HB2 . 30006 1 1037 . 1 1 91 91 LEU HB3 H 1 1.582 0.014 . 2 . . 1 A 2136 LEU HB3 . 30006 1 1038 . 1 1 91 91 LEU HD11 H 1 0.984 0 . 2 . . 1 A 2136 LEU HD11 . 30006 1 1039 . 1 1 91 91 LEU HD12 H 1 0.984 0 . 2 . . 1 A 2136 LEU HD12 . 30006 1 1040 . 1 1 91 91 LEU HD13 H 1 0.984 0 . 2 . . 1 A 2136 LEU HD13 . 30006 1 1041 . 1 1 91 91 LEU HD21 H 1 0.869 0 . 2 . . 1 A 2136 LEU HD21 . 30006 1 1042 . 1 1 91 91 LEU HD22 H 1 0.869 0 . 2 . . 1 A 2136 LEU HD22 . 30006 1 1043 . 1 1 91 91 LEU HD23 H 1 0.869 0 . 2 . . 1 A 2136 LEU HD23 . 30006 1 1044 . 1 1 91 91 LEU HG H 1 1.762 0.006 . 1 . . 1 A 2136 LEU HG . 30006 1 1045 . 1 1 91 91 LEU N N 15 117.517 0.028 . 1 . . 1 A 2136 LEU N . 30006 1 1046 . 1 1 92 92 THR CA C 13 62.594 0.02 . 1 . . 1 A 2137 THR CA . 30006 1 1047 . 1 1 92 92 THR CB C 13 70.047 0.011 . 1 . . 1 A 2137 THR CB . 30006 1 1048 . 1 1 92 92 THR CG2 C 13 21.209 0.094 . 1 . . 1 A 2137 THR CG2 . 30006 1 1049 . 1 1 92 92 THR H H 1 7.587 0.008 . 1 . . 1 A 2137 THR H . 30006 1 1050 . 1 1 92 92 THR HA H 1 4.374 0.008 . 1 . . 1 A 2137 THR HA . 30006 1 1051 . 1 1 92 92 THR HB H 1 4.236 0.002 . 1 . . 1 A 2137 THR HB . 30006 1 1052 . 1 1 92 92 THR HG21 H 1 0.994 0.005 . 1 . . 1 A 2137 THR HG21 . 30006 1 1053 . 1 1 92 92 THR HG22 H 1 0.994 0.005 . 1 . . 1 A 2137 THR HG22 . 30006 1 1054 . 1 1 92 92 THR HG23 H 1 0.994 0.005 . 1 . . 1 A 2137 THR HG23 . 30006 1 1055 . 1 1 92 92 THR N N 15 109.642 0.03 . 1 . . 1 A 2137 THR N . 30006 1 1056 . 1 1 93 93 GLN CA C 13 56.067 0.032 . 1 . . 1 A 2138 GLN CA . 30006 1 1057 . 1 1 93 93 GLN CB C 13 29.228 0.017 . 1 . . 1 A 2138 GLN CB . 30006 1 1058 . 1 1 93 93 GLN CG C 13 33.785 0.084 . 1 . . 1 A 2138 GLN CG . 30006 1 1059 . 1 1 93 93 GLN H H 1 7.745 0.001 . 1 . . 1 A 2138 GLN H . 30006 1 1060 . 1 1 93 93 GLN HA H 1 4.39 0.011 . 1 . . 1 A 2138 GLN HA . 30006 1 1061 . 1 1 93 93 GLN HB2 H 1 2.078 0.013 . 2 . . 1 A 2138 GLN HB2 . 30006 1 1062 . 1 1 93 93 GLN HB3 H 1 2.123 0.021 . 2 . . 1 A 2138 GLN HB3 . 30006 1 1063 . 1 1 93 93 GLN HE21 H 1 7.593 0 . 1 . . 1 A 2138 GLN HE21 . 30006 1 1064 . 1 1 93 93 GLN HE22 H 1 6.908 0 . 1 . . 1 A 2138 GLN HE22 . 30006 1 1065 . 1 1 93 93 GLN HG2 H 1 2.416 0.004 . 1 . . 1 A 2138 GLN HG2 . 30006 1 1066 . 1 1 93 93 GLN HG3 H 1 2.416 0.004 . 1 . . 1 A 2138 GLN HG3 . 30006 1 1067 . 1 1 93 93 GLN N N 15 121.455 0.019 . 1 . . 1 A 2138 GLN N . 30006 1 1068 . 1 1 93 93 GLN NE2 N 15 112.784 0.001 . 1 . . 1 A 2138 GLN NE2 . 30006 1 1069 . 1 1 94 94 SER CA C 13 58.708 0.016 . 1 . . 1 A 2139 SER CA . 30006 1 1070 . 1 1 94 94 SER CB C 13 63.904 0.021 . 1 . . 1 A 2139 SER CB . 30006 1 1071 . 1 1 94 94 SER HA H 1 4.44 0.005 . 1 . . 1 A 2139 SER HA . 30006 1 1072 . 1 1 94 94 SER HB2 H 1 3.864 0.001 . 1 . . 1 A 2139 SER HB2 . 30006 1 1073 . 1 1 94 94 SER HB3 H 1 3.864 0.001 . 1 . . 1 A 2139 SER HB3 . 30006 1 1074 . 1 1 95 95 HIS CA C 13 57.673 0.051 . 1 . . 1 A 2140 HIS CA . 30006 1 1075 . 1 1 95 95 HIS CB C 13 31.083 0.006 . 1 . . 1 A 2140 HIS CB . 30006 1 1076 . 1 1 95 95 HIS CD2 C 13 120.24 0.001 . 1 . . 1 A 2140 HIS CD2 . 30006 1 1077 . 1 1 95 95 HIS H H 1 8.041 0.005 . 1 . . 1 A 2140 HIS H . 30006 1 1078 . 1 1 95 95 HIS HA H 1 4.466 0.01 . 1 . . 1 A 2140 HIS HA . 30006 1 1079 . 1 1 95 95 HIS HB2 H 1 3.07 0.006 . 2 . . 1 A 2140 HIS HB2 . 30006 1 1080 . 1 1 95 95 HIS HB3 H 1 3.192 0.001 . 2 . . 1 A 2140 HIS HB3 . 30006 1 1081 . 1 1 95 95 HIS HD2 H 1 7.054 0.002 . 1 . . 1 A 2140 HIS HD2 . 30006 1 1082 . 1 1 95 95 HIS N N 15 126.394 0.014 . 1 . . 1 A 2140 HIS N . 30006 1 stop_ save_