data_51201 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51201 _Entry.Title ; 1H-15N HSQC spectrum of cGMP-bound human PKG CBD-B ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-11-30 _Entry.Accession_date 2021-11-30 _Entry.Last_release_date 2021-11-30 _Entry.Original_release_date 2021-11-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Assigned 1H-15N HSQC chemical shifts' _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 Jung Byun . A. . . 51201 2 Bryan VanSchouwen . . . . 51201 3 Jinfeng Huang . . . . 51201 4 Ubaidullah Baryar . . . . 51201 5 Giuseppe Melacini . . . . 51201 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51201 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 125 51201 '1H chemical shifts' 125 51201 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 2 . . 2022-05-05 2021-11-30 update BMRB 'update entry citation' 51201 1 . . 2022-03-04 2021-11-30 original author 'original release' 51201 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51201 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35143840 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Divergent allostery reveals critical differences between structurally homologous regulatory domains of Plasmodium falciparum and human protein kinase G ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 298 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 101691 _Citation.Page_last 101691 _Citation.Year 2022 _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 Jung Byun . A. . . 51201 1 2 Bryan VanSchouwen . . . . 51201 1 3 Jinfeng Huang . . . . 51201 1 4 Ubaidullah Baryar . . . . 51201 1 5 Giuseppe Melacini . . . . 51201 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51201 _Assembly.ID 1 _Assembly.Name 'Cyclic GMP-bound human protein kinase G isoform Ib CBD-B domain' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'Human protein kinase G isoform Ib CBD-B domain' 1 $entity_1 . . yes native no no . . . 51201 1 2 'Cyclic guanosine monophosphate' 2 $entity_PCG . . no native no no . . . 51201 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51201 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSTGLIKHTEYMEFLKSVPT FQSLPEEILSKLADVLEETH YENGEYIIRQGARGDTFFII SKGTVNVTREDSPSEDPVFL RTLGKGDWFGEKALQGEDVR TANVIAAEAVTCLVIDRDSF KHLIGGLDDVSNKAYEDAEA KAKYEAEAAFFAN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1 and 2 represent part of a non-native N-terminal affinity tag. The remaining residues represent residues 219-369 of the CBD-B domain of human protein kinase G isoform Ib. ; _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 153 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'CBD-B domain of human protein kinase G isoform Ib' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . GLY . 51201 1 2 . SER . 51201 1 3 . THR . 51201 1 4 . GLY . 51201 1 5 . LEU . 51201 1 6 . ILE . 51201 1 7 . LYS . 51201 1 8 . HIS . 51201 1 9 . THR . 51201 1 10 . GLU . 51201 1 11 . TYR . 51201 1 12 . MET . 51201 1 13 . GLU . 51201 1 14 . PHE . 51201 1 15 . LEU . 51201 1 16 . LYS . 51201 1 17 . SER . 51201 1 18 . VAL . 51201 1 19 . PRO . 51201 1 20 . THR . 51201 1 21 . PHE . 51201 1 22 . GLN . 51201 1 23 . SER . 51201 1 24 . LEU . 51201 1 25 . PRO . 51201 1 26 . GLU . 51201 1 27 . GLU . 51201 1 28 . ILE . 51201 1 29 . LEU . 51201 1 30 . SER . 51201 1 31 . LYS . 51201 1 32 . LEU . 51201 1 33 . ALA . 51201 1 34 . ASP . 51201 1 35 . VAL . 51201 1 36 . LEU . 51201 1 37 . GLU . 51201 1 38 . GLU . 51201 1 39 . THR . 51201 1 40 . HIS . 51201 1 41 . TYR . 51201 1 42 . GLU . 51201 1 43 . ASN . 51201 1 44 . GLY . 51201 1 45 . GLU . 51201 1 46 . TYR . 51201 1 47 . ILE . 51201 1 48 . ILE . 51201 1 49 . ARG . 51201 1 50 . GLN . 51201 1 51 . GLY . 51201 1 52 . ALA . 51201 1 53 . ARG . 51201 1 54 . GLY . 51201 1 55 . ASP . 51201 1 56 . THR . 51201 1 57 . PHE . 51201 1 58 . PHE . 51201 1 59 . ILE . 51201 1 60 . ILE . 51201 1 61 . SER . 51201 1 62 . LYS . 51201 1 63 . GLY . 51201 1 64 . THR . 51201 1 65 . VAL . 51201 1 66 . ASN . 51201 1 67 . VAL . 51201 1 68 . THR . 51201 1 69 . ARG . 51201 1 70 . GLU . 51201 1 71 . ASP . 51201 1 72 . SER . 51201 1 73 . PRO . 51201 1 74 . SER . 51201 1 75 . GLU . 51201 1 76 . ASP . 51201 1 77 . PRO . 51201 1 78 . VAL . 51201 1 79 . PHE . 51201 1 80 . LEU . 51201 1 81 . ARG . 51201 1 82 . THR . 51201 1 83 . LEU . 51201 1 84 . GLY . 51201 1 85 . LYS . 51201 1 86 . GLY . 51201 1 87 . ASP . 51201 1 88 . TRP . 51201 1 89 . PHE . 51201 1 90 . GLY . 51201 1 91 . GLU . 51201 1 92 . LYS . 51201 1 93 . ALA . 51201 1 94 . LEU . 51201 1 95 . GLN . 51201 1 96 . GLY . 51201 1 97 . GLU . 51201 1 98 . ASP . 51201 1 99 . VAL . 51201 1 100 . ARG . 51201 1 101 . THR . 51201 1 102 . ALA . 51201 1 103 . ASN . 51201 1 104 . VAL . 51201 1 105 . ILE . 51201 1 106 . ALA . 51201 1 107 . ALA . 51201 1 108 . GLU . 51201 1 109 . ALA . 51201 1 110 . VAL . 51201 1 111 . THR . 51201 1 112 . CYS . 51201 1 113 . LEU . 51201 1 114 . VAL . 51201 1 115 . ILE . 51201 1 116 . ASP . 51201 1 117 . ARG . 51201 1 118 . ASP . 51201 1 119 . SER . 51201 1 120 . PHE . 51201 1 121 . LYS . 51201 1 122 . HIS . 51201 1 123 . LEU . 51201 1 124 . ILE . 51201 1 125 . GLY . 51201 1 126 . GLY . 51201 1 127 . LEU . 51201 1 128 . ASP . 51201 1 129 . ASP . 51201 1 130 . VAL . 51201 1 131 . SER . 51201 1 132 . ASN . 51201 1 133 . LYS . 51201 1 134 . ALA . 51201 1 135 . TYR . 51201 1 136 . GLU . 51201 1 137 . ASP . 51201 1 138 . ALA . 51201 1 139 . GLU . 51201 1 140 . ALA . 51201 1 141 . LYS . 51201 1 142 . ALA . 51201 1 143 . LYS . 51201 1 144 . TYR . 51201 1 145 . GLU . 51201 1 146 . ALA . 51201 1 147 . GLU . 51201 1 148 . ALA . 51201 1 149 . ALA . 51201 1 150 . PHE . 51201 1 151 . PHE . 51201 1 152 . ALA . 51201 1 153 . ASN . 51201 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 51201 1 . SER 2 2 51201 1 . THR 3 3 51201 1 . GLY 4 4 51201 1 . LEU 5 5 51201 1 . ILE 6 6 51201 1 . LYS 7 7 51201 1 . HIS 8 8 51201 1 . THR 9 9 51201 1 . GLU 10 10 51201 1 . TYR 11 11 51201 1 . MET 12 12 51201 1 . GLU 13 13 51201 1 . PHE 14 14 51201 1 . LEU 15 15 51201 1 . LYS 16 16 51201 1 . SER 17 17 51201 1 . VAL 18 18 51201 1 . PRO 19 19 51201 1 . THR 20 20 51201 1 . PHE 21 21 51201 1 . GLN 22 22 51201 1 . SER 23 23 51201 1 . LEU 24 24 51201 1 . PRO 25 25 51201 1 . GLU 26 26 51201 1 . GLU 27 27 51201 1 . ILE 28 28 51201 1 . LEU 29 29 51201 1 . SER 30 30 51201 1 . LYS 31 31 51201 1 . LEU 32 32 51201 1 . ALA 33 33 51201 1 . ASP 34 34 51201 1 . VAL 35 35 51201 1 . LEU 36 36 51201 1 . GLU 37 37 51201 1 . GLU 38 38 51201 1 . THR 39 39 51201 1 . HIS 40 40 51201 1 . TYR 41 41 51201 1 . GLU 42 42 51201 1 . ASN 43 43 51201 1 . GLY 44 44 51201 1 . GLU 45 45 51201 1 . TYR 46 46 51201 1 . ILE 47 47 51201 1 . ILE 48 48 51201 1 . ARG 49 49 51201 1 . GLN 50 50 51201 1 . GLY 51 51 51201 1 . ALA 52 52 51201 1 . ARG 53 53 51201 1 . GLY 54 54 51201 1 . ASP 55 55 51201 1 . THR 56 56 51201 1 . PHE 57 57 51201 1 . PHE 58 58 51201 1 . ILE 59 59 51201 1 . ILE 60 60 51201 1 . SER 61 61 51201 1 . LYS 62 62 51201 1 . GLY 63 63 51201 1 . THR 64 64 51201 1 . VAL 65 65 51201 1 . ASN 66 66 51201 1 . VAL 67 67 51201 1 . THR 68 68 51201 1 . ARG 69 69 51201 1 . GLU 70 70 51201 1 . ASP 71 71 51201 1 . SER 72 72 51201 1 . PRO 73 73 51201 1 . SER 74 74 51201 1 . GLU 75 75 51201 1 . ASP 76 76 51201 1 . PRO 77 77 51201 1 . VAL 78 78 51201 1 . PHE 79 79 51201 1 . LEU 80 80 51201 1 . ARG 81 81 51201 1 . THR 82 82 51201 1 . LEU 83 83 51201 1 . GLY 84 84 51201 1 . LYS 85 85 51201 1 . GLY 86 86 51201 1 . ASP 87 87 51201 1 . TRP 88 88 51201 1 . PHE 89 89 51201 1 . GLY 90 90 51201 1 . GLU 91 91 51201 1 . LYS 92 92 51201 1 . ALA 93 93 51201 1 . LEU 94 94 51201 1 . GLN 95 95 51201 1 . GLY 96 96 51201 1 . GLU 97 97 51201 1 . ASP 98 98 51201 1 . VAL 99 99 51201 1 . ARG 100 100 51201 1 . THR 101 101 51201 1 . ALA 102 102 51201 1 . ASN 103 103 51201 1 . VAL 104 104 51201 1 . ILE 105 105 51201 1 . ALA 106 106 51201 1 . ALA 107 107 51201 1 . GLU 108 108 51201 1 . ALA 109 109 51201 1 . VAL 110 110 51201 1 . THR 111 111 51201 1 . CYS 112 112 51201 1 . LEU 113 113 51201 1 . VAL 114 114 51201 1 . ILE 115 115 51201 1 . ASP 116 116 51201 1 . ARG 117 117 51201 1 . ASP 118 118 51201 1 . SER 119 119 51201 1 . PHE 120 120 51201 1 . LYS 121 121 51201 1 . HIS 122 122 51201 1 . LEU 123 123 51201 1 . ILE 124 124 51201 1 . GLY 125 125 51201 1 . GLY 126 126 51201 1 . LEU 127 127 51201 1 . ASP 128 128 51201 1 . ASP 129 129 51201 1 . VAL 130 130 51201 1 . SER 131 131 51201 1 . ASN 132 132 51201 1 . LYS 133 133 51201 1 . ALA 134 134 51201 1 . TYR 135 135 51201 1 . GLU 136 136 51201 1 . ASP 137 137 51201 1 . ALA 138 138 51201 1 . GLU 139 139 51201 1 . ALA 140 140 51201 1 . LYS 141 141 51201 1 . ALA 142 142 51201 1 . LYS 143 143 51201 1 . TYR 144 144 51201 1 . GLU 145 145 51201 1 . ALA 146 146 51201 1 . GLU 147 147 51201 1 . ALA 148 148 51201 1 . ALA 149 149 51201 1 . PHE 150 150 51201 1 . PHE 151 151 51201 1 . ALA 152 152 51201 1 . ASN 153 153 51201 1 stop_ save_ save_entity_PCG _Entity.Sf_category entity _Entity.Sf_framecode entity_PCG _Entity.Entry_ID 51201 _Entity.ID 2 _Entity.BMRB_code PCG _Entity.Name entity_PCG _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 PCG _Entity.Nonpolymer_comp_label $chem_comp_PCG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 345.205 _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 'CYCLIC GUANOSINE MONOPHOSPHATE' BMRB 51201 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CYCLIC GUANOSINE MONOPHOSPHATE' BMRB 51201 2 PCG 'Three letter code' 51201 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 PCG $chem_comp_PCG 51201 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51201 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51201 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51201 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pQTEV . . . 51201 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCG _Chem_comp.Entry_ID 51201 _Chem_comp.ID PCG _Chem_comp.Provenance PDB _Chem_comp.Name 'CYCLIC GUANOSINE MONOPHOSPHATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PCG _Chem_comp.PDB_code PCG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PCG _Chem_comp.Number_atoms_all 35 _Chem_comp.Number_atoms_nh 23 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _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 'C10 H12 N5 O7 P' _Chem_comp.Formula_weight 345.205 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BE4 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 51201 PCG NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O SMILES_CANONICAL CACTVS 3.341 51201 PCG NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O SMILES CACTVS 3.341 51201 PCG O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N SMILES ACDLabs 10.04 51201 PCG ZOOGRGPOEVQQDX-UUOKFMHZSA-N InChIKey InChI 1.03 51201 PCG c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 51201 PCG c1nc2c(n1[C@H]3[C@@H]([C@H]4C(O3)CO[P@](=O)(O4)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51201 PCG 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 ; 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one ; 'SYSTEMATIC NAME' ACDLabs 10.04 51201 PCG 2-amino-9-[(4R,6S,7R,8R)-4,7-dihydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]-1H-purin-6-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51201 PCG 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 PA PA PA PA . P . . R 0 . . . 1 N N . . . . 19.792 . 82.357 . 15.685 . 0.069 0.439 4.367 1 . 51201 PCG O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 20.079 . 83.173 . 16.893 . 0.948 0.740 5.682 2 . 51201 PCG O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 20.667 . 82.805 . 14.579 . -1.083 1.366 4.330 3 . 51201 PCG O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 18.460 . 82.512 . 15.037 . -0.470 -1.072 4.427 4 . 51201 PCG C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 17.270 . 81.875 . 15.508 . -1.161 -1.359 3.204 5 . 51201 PCG C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 17.689 . 80.972 . 16.617 . -0.181 -1.165 2.062 6 . 51201 PCG O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 16.757 . 80.630 . 17.619 . -0.675 -1.474 0.759 7 . 51201 PCG C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 18.974 . 80.135 . 16.722 . 0.149 0.347 1.958 8 . 51201 PCG O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 20.020 . 80.947 . 16.183 . 0.981 0.674 3.053 9 . 51201 PCG C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 18.902 . 79.921 . 18.269 . 0.820 0.410 0.575 10 . 51201 PCG O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 19.145 . 81.067 . 19.087 . 2.239 0.293 0.698 11 . 51201 PCG C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 17.375 . 79.639 . 18.439 . 0.218 -0.809 -0.164 12 . 51201 PCG N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 16.911 . 78.432 . 17.754 . -0.527 -0.360 -1.343 13 . 51201 PCG C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 16.818 . 77.952 . 16.446 . -1.849 -0.024 -1.382 14 . 51201 PCG N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 16.332 . 76.742 . 16.412 . -2.179 0.328 -2.590 15 . 51201 PCG C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 16.030 . 76.436 . 17.766 . -1.092 0.240 -3.395 16 . 51201 PCG C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 15.457 . 75.237 . 18.300 . -0.861 0.492 -4.768 17 . 51201 PCG O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 15.058 . 74.211 . 17.675 . -1.762 0.877 -5.493 18 . 51201 PCG N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 15.393 . 75.373 . 19.705 . 0.385 0.299 -5.254 19 . 51201 PCG C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 15.750 . 76.505 . 20.466 . 1.383 -0.137 -4.435 20 . 51201 PCG N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 15.543 . 76.332 . 21.796 . 2.637 -0.330 -4.958 21 . 51201 PCG N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 16.221 . 77.690 . 19.980 . 1.181 -0.374 -3.159 22 . 51201 PCG C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 16.332 . 77.525 . 18.617 . -0.024 -0.200 -2.605 23 . 51201 PCG HO1A HO1A HO1A AHO1 . H . . N 0 . . . 0 N N . . . . 19.517 . 82.885 . 17.603 . 0.366 0.612 6.443 24 . 51201 PCG H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 16.469 . 82.593 . 15.800 . -2.004 -0.678 3.087 25 . 51201 PCG H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 16.699 . 81.353 . 14.704 . -1.517 -2.390 3.214 26 . 51201 PCG H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 18.244 . 81.921 . 16.436 . 0.730 -1.731 2.257 27 . 51201 PCG H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 19.122 . 79.170 . 16.183 . -0.767 0.936 1.981 28 . 51201 PCG H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 19.661 . 79.164 . 18.576 . 0.555 1.334 0.061 29 . 51201 PCG HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 19.101 . 80.937 . 20.027 . 2.601 0.340 -0.196 30 . 51201 PCG H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 17.159 . 79.591 . 19.531 . 1.013 -1.490 -0.466 31 . 51201 PCG H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 17.103 . 78.481 . 15.521 . -2.521 -0.048 -0.537 32 . 51201 PCG HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 15.051 . 74.565 . 20.226 . 0.568 0.464 -6.192 33 . 51201 PCG HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . 15.801 . 77.150 . 22.346 . 3.359 -0.636 -4.387 34 . 51201 PCG HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . 16.022 . 75.498 . 22.134 . 2.801 -0.163 -5.900 35 . 51201 PCG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING PA O1A N N 1 . 51201 PCG 2 . DOUB PA O2A N N 2 . 51201 PCG 3 . SING PA O5' N N 3 . 51201 PCG 4 . SING PA O3' N N 4 . 51201 PCG 5 . SING O1A HO1A N N 5 . 51201 PCG 6 . SING O5' C5' N N 6 . 51201 PCG 7 . SING C5' C4' N N 7 . 51201 PCG 8 . SING C5' H5'1 N N 8 . 51201 PCG 9 . SING C5' H5'2 N N 9 . 51201 PCG 10 . SING C4' O4' N N 10 . 51201 PCG 11 . SING C4' C3' N N 11 . 51201 PCG 12 . SING C4' H4' N N 12 . 51201 PCG 13 . SING O4' C1' N N 13 . 51201 PCG 14 . SING C3' O3' N N 14 . 51201 PCG 15 . SING C3' C2' N N 15 . 51201 PCG 16 . SING C3' H3' N N 16 . 51201 PCG 17 . SING C2' O2' N N 17 . 51201 PCG 18 . SING C2' C1' N N 18 . 51201 PCG 19 . SING C2' H2' N N 19 . 51201 PCG 20 . SING O2' HO2' N N 20 . 51201 PCG 21 . SING C1' N9 N N 21 . 51201 PCG 22 . SING C1' H1' N N 22 . 51201 PCG 23 . SING N9 C8 Y N 23 . 51201 PCG 24 . SING N9 C4 Y N 24 . 51201 PCG 25 . DOUB C8 N7 Y N 25 . 51201 PCG 26 . SING C8 H8 N N 26 . 51201 PCG 27 . SING N7 C5 Y N 27 . 51201 PCG 28 . SING C5 C6 N N 28 . 51201 PCG 29 . DOUB C5 C4 Y N 29 . 51201 PCG 30 . DOUB C6 O6 N N 30 . 51201 PCG 31 . SING C6 N1 N N 31 . 51201 PCG 32 . SING N1 C2 N N 32 . 51201 PCG 33 . SING N1 HN1 N N 33 . 51201 PCG 34 . SING C2 N2 N N 34 . 51201 PCG 35 . DOUB C2 N3 N N 35 . 51201 PCG 36 . SING N2 HN21 N N 36 . 51201 PCG 37 . SING N2 HN22 N N 37 . 51201 PCG 38 . SING N3 C4 N N 38 . 51201 PCG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51201 _Sample.ID 1 _Sample.Name 'Cyclic GMP-bound human protein kinase G isoform Ib CBD-B domain' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 20 mM hPKG Ib(219-369) + 80 mM N-acetylglycine + 2 mM cyclic GMP; in 50 mM Tris buffer (pH 7) with 100 mM NaCl, 1 mM DTT, and 5% D2O. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'Human protein kinase G isoform Ib CBD-B domain' '[U-98% 15N]' . . 1 $entity_1 . . 20 . . uM . . . . 51201 1 2 'CYCLIC GUANOSINE MONOPHOSPHATE' 'natural abundance' . . 2 $entity_PCG . . 2 . . mM . . . . 51201 1 3 N-acetylglycine '[U-98% 15N]' . . . . . . 80 . . uM . . . . 51201 1 4 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 51201 1 5 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 51201 1 6 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51201 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 51201 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR chemical shift acquisition sample conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 51201 1 pressure 1 . atm 51201 1 temperature 306 . K 51201 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51201 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51201 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51201 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51201 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51201 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51201 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51201 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance AV700' _NMR_spectrometer.Details '700-MHz spectrometer equipped with a 5-mm TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51201 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51201 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 51201 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '1H-15N HSQC chemical shift referencing for cGMP-bound human PKG CBD-B' _Chem_shift_reference.Details 'N-acetylglycine was used as an internal reference compound for analysis of the 1H-15N HSQC chemical shifts.' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 N-acetylglycine protons . . . . ppm 7.916 internal direct 1 . . . . . 51201 1 N 15 N-acetylglycine nitrogen . . . . ppm 121.086 internal direct 1 . . . . . 51201 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 51201 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H-15N HSQC chemical shifts for cGMP-bound human PKG CBD-B' _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' . . . 51201 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 51201 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 8 8 HIS H H 1 8.049 0.02 . 1 . . . . . 8 H H . 51201 1 2 . 1 . 1 8 8 HIS N N 15 117.816 0.15 . 1 . . . . . 8 H N . 51201 1 3 . 1 . 1 9 9 THR H H 1 8.004 0.02 . 1 . . . . . 9 T H . 51201 1 4 . 1 . 1 9 9 THR N N 15 113.823 0.15 . 1 . . . . . 9 T N . 51201 1 5 . 1 . 1 10 10 GLU H H 1 7.973 0.02 . 1 . . . . . 10 E H . 51201 1 6 . 1 . 1 10 10 GLU N N 15 123.046 0.15 . 1 . . . . . 10 E N . 51201 1 7 . 1 . 1 11 11 TYR H H 1 8.544 0.02 . 1 . . . . . 11 Y H . 51201 1 8 . 1 . 1 11 11 TYR N N 15 119.523 0.15 . 1 . . . . . 11 Y N . 51201 1 9 . 1 . 1 12 12 MET H H 1 8.310 0.02 . 1 . . . . . 12 M H . 51201 1 10 . 1 . 1 12 12 MET N N 15 119.165 0.15 . 1 . . . . . 12 M N . 51201 1 11 . 1 . 1 13 13 GLU H H 1 8.312 0.02 . 1 . . . . . 13 E H . 51201 1 12 . 1 . 1 13 13 GLU N N 15 117.281 0.15 . 1 . . . . . 13 E N . 51201 1 13 . 1 . 1 14 14 PHE H H 1 8.163 0.02 . 1 . . . . . 14 F H . 51201 1 14 . 1 . 1 14 14 PHE N N 15 119.530 0.15 . 1 . . . . . 14 F N . 51201 1 15 . 1 . 1 17 17 SER H H 1 7.834 0.02 . 1 . . . . . 17 S H . 51201 1 16 . 1 . 1 17 17 SER N N 15 114.325 0.15 . 1 . . . . . 17 S N . 51201 1 17 . 1 . 1 18 18 VAL H H 1 7.439 0.02 . 1 . . . . . 18 V H . 51201 1 18 . 1 . 1 18 18 VAL N N 15 126.837 0.15 . 1 . . . . . 18 V N . 51201 1 19 . 1 . 1 21 21 PHE H H 1 7.478 0.02 . 1 . . . . . 21 F H . 51201 1 20 . 1 . 1 21 21 PHE N N 15 115.763 0.15 . 1 . . . . . 21 F N . 51201 1 21 . 1 . 1 22 22 GLN H H 1 7.702 0.02 . 1 . . . . . 22 Q H . 51201 1 22 . 1 . 1 22 22 GLN N N 15 117.037 0.15 . 1 . . . . . 22 Q N . 51201 1 23 . 1 . 1 23 23 SER H H 1 8.025 0.02 . 1 . . . . . 23 S H . 51201 1 24 . 1 . 1 23 23 SER N N 15 112.532 0.15 . 1 . . . . . 23 S N . 51201 1 25 . 1 . 1 24 24 LEU H H 1 7.553 0.02 . 1 . . . . . 24 L H . 51201 1 26 . 1 . 1 24 24 LEU N N 15 124.087 0.15 . 1 . . . . . 24 L N . 51201 1 27 . 1 . 1 26 26 GLU H H 1 8.965 0.02 . 1 . . . . . 26 E H . 51201 1 28 . 1 . 1 26 26 GLU N N 15 125.137 0.15 . 1 . . . . . 26 E N . 51201 1 29 . 1 . 1 27 27 GLU H H 1 9.268 0.02 . 1 . . . . . 27 E H . 51201 1 30 . 1 . 1 27 27 GLU N N 15 116.392 0.15 . 1 . . . . . 27 E N . 51201 1 31 . 1 . 1 28 28 ILE H H 1 7.224 0.02 . 1 . . . . . 28 I H . 51201 1 32 . 1 . 1 28 28 ILE N N 15 119.020 0.15 . 1 . . . . . 28 I N . 51201 1 33 . 1 . 1 29 29 LEU H H 1 7.797 0.02 . 1 . . . . . 29 L H . 51201 1 34 . 1 . 1 29 29 LEU N N 15 120.218 0.15 . 1 . . . . . 29 L N . 51201 1 35 . 1 . 1 30 30 SER H H 1 8.514 0.02 . 1 . . . . . 30 S H . 51201 1 36 . 1 . 1 30 30 SER N N 15 111.443 0.15 . 1 . . . . . 30 S N . 51201 1 37 . 1 . 1 31 31 LYS H H 1 7.236 0.02 . 1 . . . . . 31 K H . 51201 1 38 . 1 . 1 31 31 LYS N N 15 119.721 0.15 . 1 . . . . . 31 K N . 51201 1 39 . 1 . 1 32 32 LEU H H 1 8.279 0.02 . 1 . . . . . 32 L H . 51201 1 40 . 1 . 1 32 32 LEU N N 15 119.946 0.15 . 1 . . . . . 32 L N . 51201 1 41 . 1 . 1 33 33 ALA H H 1 8.222 0.02 . 1 . . . . . 33 A H . 51201 1 42 . 1 . 1 33 33 ALA N N 15 119.267 0.15 . 1 . . . . . 33 A N . 51201 1 43 . 1 . 1 34 34 ASP H H 1 7.630 0.02 . 1 . . . . . 34 D H . 51201 1 44 . 1 . 1 34 34 ASP N N 15 115.477 0.15 . 1 . . . . . 34 D N . 51201 1 45 . 1 . 1 35 35 VAL H H 1 7.526 0.02 . 1 . . . . . 35 V H . 51201 1 46 . 1 . 1 35 35 VAL N N 15 110.997 0.15 . 1 . . . . . 35 V N . 51201 1 47 . 1 . 1 36 36 LEU H H 1 7.348 0.02 . 1 . . . . . 36 L H . 51201 1 48 . 1 . 1 36 36 LEU N N 15 121.870 0.15 . 1 . . . . . 36 L N . 51201 1 49 . 1 . 1 38 38 GLU H H 1 8.676 0.02 . 1 . . . . . 38 E H . 51201 1 50 . 1 . 1 38 38 GLU N N 15 126.048 0.15 . 1 . . . . . 38 E N . 51201 1 51 . 1 . 1 39 39 THR H H 1 9.085 0.02 . 1 . . . . . 39 T H . 51201 1 52 . 1 . 1 39 39 THR N N 15 121.380 0.15 . 1 . . . . . 39 T N . 51201 1 53 . 1 . 1 40 40 HIS H H 1 8.073 0.02 . 1 . . . . . 40 H H . 51201 1 54 . 1 . 1 40 40 HIS N N 15 122.168 0.15 . 1 . . . . . 40 H N . 51201 1 55 . 1 . 1 41 41 TYR H H 1 9.239 0.02 . 1 . . . . . 41 Y H . 51201 1 56 . 1 . 1 41 41 TYR N N 15 119.603 0.15 . 1 . . . . . 41 Y N . 51201 1 57 . 1 . 1 42 42 GLU H H 1 9.229 0.02 . 1 . . . . . 42 E H . 51201 1 58 . 1 . 1 42 42 GLU N N 15 123.197 0.15 . 1 . . . . . 42 E N . 51201 1 59 . 1 . 1 43 43 ASN H H 1 8.461 0.02 . 1 . . . . . 43 N H . 51201 1 60 . 1 . 1 43 43 ASN N N 15 116.159 0.15 . 1 . . . . . 43 N N . 51201 1 61 . 1 . 1 44 44 GLY H H 1 8.370 0.02 . 1 . . . . . 44 G H . 51201 1 62 . 1 . 1 44 44 GLY N N 15 115.475 0.15 . 1 . . . . . 44 G N . 51201 1 63 . 1 . 1 45 45 GLU H H 1 8.175 0.02 . 1 . . . . . 45 E H . 51201 1 64 . 1 . 1 45 45 GLU N N 15 120.974 0.15 . 1 . . . . . 45 E N . 51201 1 65 . 1 . 1 46 46 TYR H H 1 9.104 0.02 . 1 . . . . . 46 Y H . 51201 1 66 . 1 . 1 46 46 TYR N N 15 123.919 0.15 . 1 . . . . . 46 Y N . 51201 1 67 . 1 . 1 47 47 ILE H H 1 8.686 0.02 . 1 . . . . . 47 I H . 51201 1 68 . 1 . 1 47 47 ILE N N 15 129.890 0.15 . 1 . . . . . 47 I N . 51201 1 69 . 1 . 1 49 49 ARG H H 1 8.576 0.02 . 1 . . . . . 49 R H . 51201 1 70 . 1 . 1 49 49 ARG N N 15 126.704 0.15 . 1 . . . . . 49 R N . 51201 1 71 . 1 . 1 50 50 GLN H H 1 8.409 0.02 . 1 . . . . . 50 Q H . 51201 1 72 . 1 . 1 50 50 GLN N N 15 125.197 0.15 . 1 . . . . . 50 Q N . 51201 1 73 . 1 . 1 51 51 GLY H H 1 8.708 0.02 . 1 . . . . . 51 G H . 51201 1 74 . 1 . 1 51 51 GLY N N 15 113.789 0.15 . 1 . . . . . 51 G N . 51201 1 75 . 1 . 1 52 52 ALA H H 1 7.510 0.02 . 1 . . . . . 52 A H . 51201 1 76 . 1 . 1 52 52 ALA N N 15 122.680 0.15 . 1 . . . . . 52 A N . 51201 1 77 . 1 . 1 53 53 ARG H H 1 8.483 0.02 . 1 . . . . . 53 R H . 51201 1 78 . 1 . 1 53 53 ARG N N 15 119.085 0.15 . 1 . . . . . 53 R N . 51201 1 79 . 1 . 1 54 54 GLY H H 1 8.869 0.02 . 1 . . . . . 54 G H . 51201 1 80 . 1 . 1 54 54 GLY N N 15 110.077 0.15 . 1 . . . . . 54 G N . 51201 1 81 . 1 . 1 56 56 THR H H 1 7.043 0.02 . 1 . . . . . 56 T H . 51201 1 82 . 1 . 1 56 56 THR N N 15 107.851 0.15 . 1 . . . . . 56 T N . 51201 1 83 . 1 . 1 57 57 PHE H H 1 8.716 0.02 . 1 . . . . . 57 F H . 51201 1 84 . 1 . 1 57 57 PHE N N 15 124.041 0.15 . 1 . . . . . 57 F N . 51201 1 85 . 1 . 1 58 58 PHE H H 1 7.670 0.02 . 1 . . . . . 58 F H . 51201 1 86 . 1 . 1 58 58 PHE N N 15 123.009 0.15 . 1 . . . . . 58 F N . 51201 1 87 . 1 . 1 59 59 ILE H H 1 8.738 0.02 . 1 . . . . . 59 I H . 51201 1 88 . 1 . 1 59 59 ILE N N 15 118.246 0.15 . 1 . . . . . 59 I N . 51201 1 89 . 1 . 1 60 60 ILE H H 1 9.105 0.02 . 1 . . . . . 60 I H . 51201 1 90 . 1 . 1 60 60 ILE N N 15 128.054 0.15 . 1 . . . . . 60 I N . 51201 1 91 . 1 . 1 61 61 SER H H 1 8.932 0.02 . 1 . . . . . 61 S H . 51201 1 92 . 1 . 1 61 61 SER N N 15 123.979 0.15 . 1 . . . . . 61 S N . 51201 1 93 . 1 . 1 62 62 LYS H H 1 7.916 0.02 . 1 . . . . . 62 K H . 51201 1 94 . 1 . 1 62 62 LYS N N 15 123.174 0.15 . 1 . . . . . 62 K N . 51201 1 95 . 1 . 1 63 63 GLY H H 1 8.671 0.02 . 1 . . . . . 63 G H . 51201 1 96 . 1 . 1 63 63 GLY N N 15 111.992 0.15 . 1 . . . . . 63 G N . 51201 1 97 . 1 . 1 64 64 THR H H 1 6.188 0.02 . 1 . . . . . 64 T H . 51201 1 98 . 1 . 1 64 64 THR N N 15 106.370 0.15 . 1 . . . . . 64 T N . 51201 1 99 . 1 . 1 65 65 VAL H H 1 8.704 0.02 . 1 . . . . . 65 V H . 51201 1 100 . 1 . 1 65 65 VAL N N 15 110.209 0.15 . 1 . . . . . 65 V N . 51201 1 101 . 1 . 1 66 66 ASN H H 1 9.188 0.02 . 1 . . . . . 66 N H . 51201 1 102 . 1 . 1 66 66 ASN N N 15 118.614 0.15 . 1 . . . . . 66 N N . 51201 1 103 . 1 . 1 67 67 VAL H H 1 8.618 0.02 . 1 . . . . . 67 V H . 51201 1 104 . 1 . 1 67 67 VAL N N 15 123.151 0.15 . 1 . . . . . 67 V N . 51201 1 105 . 1 . 1 68 68 THR H H 1 8.380 0.02 . 1 . . . . . 68 T H . 51201 1 106 . 1 . 1 68 68 THR N N 15 117.590 0.15 . 1 . . . . . 68 T N . 51201 1 107 . 1 . 1 69 69 ARG H H 1 8.929 0.02 . 1 . . . . . 69 R H . 51201 1 108 . 1 . 1 69 69 ARG N N 15 119.560 0.15 . 1 . . . . . 69 R N . 51201 1 109 . 1 . 1 70 70 GLU H H 1 9.909 0.02 . 1 . . . . . 70 E H . 51201 1 110 . 1 . 1 70 70 GLU N N 15 127.496 0.15 . 1 . . . . . 70 E N . 51201 1 111 . 1 . 1 71 71 ASP H H 1 8.936 0.02 . 1 . . . . . 71 D H . 51201 1 112 . 1 . 1 71 71 ASP N N 15 126.780 0.15 . 1 . . . . . 71 D N . 51201 1 113 . 1 . 1 72 72 SER H H 1 7.733 0.02 . 1 . . . . . 72 S H . 51201 1 114 . 1 . 1 72 72 SER N N 15 114.201 0.15 . 1 . . . . . 72 S N . 51201 1 115 . 1 . 1 74 74 SER H H 1 7.981 0.02 . 1 . . . . . 74 S H . 51201 1 116 . 1 . 1 74 74 SER N N 15 111.833 0.15 . 1 . . . . . 74 S N . 51201 1 117 . 1 . 1 75 75 GLU H H 1 7.465 0.02 . 1 . . . . . 75 E H . 51201 1 118 . 1 . 1 75 75 GLU N N 15 120.673 0.15 . 1 . . . . . 75 E N . 51201 1 119 . 1 . 1 76 76 ASP H H 1 8.464 0.02 . 1 . . . . . 76 D H . 51201 1 120 . 1 . 1 76 76 ASP N N 15 121.930 0.15 . 1 . . . . . 76 D N . 51201 1 121 . 1 . 1 78 78 VAL H H 1 8.934 0.02 . 1 . . . . . 78 V H . 51201 1 122 . 1 . 1 78 78 VAL N N 15 123.118 0.15 . 1 . . . . . 78 V N . 51201 1 123 . 1 . 1 79 79 PHE H H 1 8.700 0.02 . 1 . . . . . 79 F H . 51201 1 124 . 1 . 1 79 79 PHE N N 15 127.161 0.15 . 1 . . . . . 79 F N . 51201 1 125 . 1 . 1 80 80 LEU H H 1 8.452 0.02 . 1 . . . . . 80 L H . 51201 1 126 . 1 . 1 80 80 LEU N N 15 126.654 0.15 . 1 . . . . . 80 L N . 51201 1 127 . 1 . 1 81 81 ARG H H 1 6.535 0.02 . 1 . . . . . 81 R H . 51201 1 128 . 1 . 1 81 81 ARG N N 15 111.254 0.15 . 1 . . . . . 81 R N . 51201 1 129 . 1 . 1 82 82 THR H H 1 8.385 0.02 . 1 . . . . . 82 T H . 51201 1 130 . 1 . 1 82 82 THR N N 15 116.367 0.15 . 1 . . . . . 82 T N . 51201 1 131 . 1 . 1 83 83 LEU H H 1 8.496 0.02 . 1 . . . . . 83 L H . 51201 1 132 . 1 . 1 83 83 LEU N N 15 124.338 0.15 . 1 . . . . . 83 L N . 51201 1 133 . 1 . 1 84 84 GLY H H 1 9.594 0.02 . 1 . . . . . 84 G H . 51201 1 134 . 1 . 1 84 84 GLY N N 15 109.515 0.15 . 1 . . . . . 84 G N . 51201 1 135 . 1 . 1 85 85 LYS H H 1 8.172 0.02 . 1 . . . . . 85 K H . 51201 1 136 . 1 . 1 85 85 LYS N N 15 120.007 0.15 . 1 . . . . . 85 K N . 51201 1 137 . 1 . 1 86 86 GLY H H 1 9.660 0.02 . 1 . . . . . 86 G H . 51201 1 138 . 1 . 1 86 86 GLY N N 15 116.681 0.15 . 1 . . . . . 86 G N . 51201 1 139 . 1 . 1 87 87 ASP H H 1 8.637 0.02 . 1 . . . . . 87 D H . 51201 1 140 . 1 . 1 87 87 ASP N N 15 118.205 0.15 . 1 . . . . . 87 D N . 51201 1 141 . 1 . 1 88 88 TRP H H 1 7.467 0.02 . 1 . . . . . 88 W H . 51201 1 142 . 1 . 1 88 88 TRP N N 15 113.750 0.15 . 1 . . . . . 88 W N . 51201 1 143 . 1 . 1 89 89 PHE H H 1 8.723 0.02 . 1 . . . . . 89 F H . 51201 1 144 . 1 . 1 89 89 PHE N N 15 110.913 0.15 . 1 . . . . . 89 F N . 51201 1 145 . 1 . 1 90 90 GLY H H 1 9.786 0.02 . 1 . . . . . 90 G H . 51201 1 146 . 1 . 1 90 90 GLY N N 15 105.731 0.15 . 1 . . . . . 90 G N . 51201 1 147 . 1 . 1 91 91 GLU H H 1 10.476 0.02 . 1 . . . . . 91 E H . 51201 1 148 . 1 . 1 91 91 GLU N N 15 119.158 0.15 . 1 . . . . . 91 E N . 51201 1 149 . 1 . 1 92 92 LYS H H 1 7.236 0.02 . 1 . . . . . 92 K H . 51201 1 150 . 1 . 1 92 92 LYS N N 15 120.504 0.15 . 1 . . . . . 92 K N . 51201 1 151 . 1 . 1 93 93 ALA H H 1 8.470 0.02 . 1 . . . . . 93 A H . 51201 1 152 . 1 . 1 93 93 ALA N N 15 119.903 0.15 . 1 . . . . . 93 A N . 51201 1 153 . 1 . 1 94 94 LEU H H 1 6.808 0.02 . 1 . . . . . 94 L H . 51201 1 154 . 1 . 1 94 94 LEU N N 15 114.443 0.15 . 1 . . . . . 94 L N . 51201 1 155 . 1 . 1 95 95 GLN H H 1 7.482 0.02 . 1 . . . . . 95 Q H . 51201 1 156 . 1 . 1 95 95 GLN N N 15 117.488 0.15 . 1 . . . . . 95 Q N . 51201 1 157 . 1 . 1 96 96 GLY H H 1 7.796 0.02 . 1 . . . . . 96 G H . 51201 1 158 . 1 . 1 96 96 GLY N N 15 109.141 0.15 . 1 . . . . . 96 G N . 51201 1 159 . 1 . 1 97 97 GLU H H 1 8.207 0.02 . 1 . . . . . 97 E H . 51201 1 160 . 1 . 1 97 97 GLU N N 15 123.156 0.15 . 1 . . . . . 97 E N . 51201 1 161 . 1 . 1 98 98 ASP H H 1 8.373 0.02 . 1 . . . . . 98 D H . 51201 1 162 . 1 . 1 98 98 ASP N N 15 120.542 0.15 . 1 . . . . . 98 D N . 51201 1 163 . 1 . 1 99 99 VAL H H 1 7.590 0.02 . 1 . . . . . 99 V H . 51201 1 164 . 1 . 1 99 99 VAL N N 15 114.993 0.15 . 1 . . . . . 99 V N . 51201 1 165 . 1 . 1 101 101 THR H H 1 10.095 0.02 . 1 . . . . . 101 T H . 51201 1 166 . 1 . 1 101 101 THR N N 15 117.833 0.15 . 1 . . . . . 101 T N . 51201 1 167 . 1 . 1 102 102 ALA H H 1 7.413 0.02 . 1 . . . . . 102 A H . 51201 1 168 . 1 . 1 102 102 ALA N N 15 119.739 0.15 . 1 . . . . . 102 A N . 51201 1 169 . 1 . 1 103 103 ASN H H 1 9.105 0.02 . 1 . . . . . 103 N H . 51201 1 170 . 1 . 1 103 103 ASN N N 15 113.254 0.15 . 1 . . . . . 103 N N . 51201 1 171 . 1 . 1 104 104 VAL H H 1 8.659 0.02 . 1 . . . . . 104 V H . 51201 1 172 . 1 . 1 104 104 VAL N N 15 118.876 0.15 . 1 . . . . . 104 V N . 51201 1 173 . 1 . 1 105 105 ILE H H 1 8.989 0.02 . 1 . . . . . 105 I H . 51201 1 174 . 1 . 1 105 105 ILE N N 15 128.632 0.15 . 1 . . . . . 105 I N . 51201 1 175 . 1 . 1 106 106 ALA H H 1 8.724 0.02 . 1 . . . . . 106 A H . 51201 1 176 . 1 . 1 106 106 ALA N N 15 129.987 0.15 . 1 . . . . . 106 A N . 51201 1 177 . 1 . 1 107 107 ALA H H 1 8.665 0.02 . 1 . . . . . 107 A H . 51201 1 178 . 1 . 1 107 107 ALA N N 15 128.784 0.15 . 1 . . . . . 107 A N . 51201 1 179 . 1 . 1 108 108 GLU H H 1 8.182 0.02 . 1 . . . . . 108 E H . 51201 1 180 . 1 . 1 108 108 GLU N N 15 112.897 0.15 . 1 . . . . . 108 E N . 51201 1 181 . 1 . 1 109 109 ALA H H 1 8.234 0.02 . 1 . . . . . 109 A H . 51201 1 182 . 1 . 1 109 109 ALA N N 15 120.792 0.15 . 1 . . . . . 109 A N . 51201 1 183 . 1 . 1 110 110 VAL H H 1 8.567 0.02 . 1 . . . . . 110 V H . 51201 1 184 . 1 . 1 110 110 VAL N N 15 125.909 0.15 . 1 . . . . . 110 V N . 51201 1 185 . 1 . 1 111 111 THR H H 1 8.784 0.02 . 1 . . . . . 111 T H . 51201 1 186 . 1 . 1 111 111 THR N N 15 123.358 0.15 . 1 . . . . . 111 T N . 51201 1 187 . 1 . 1 112 112 CYS H H 1 9.245 0.02 . 1 . . . . . 112 C H . 51201 1 188 . 1 . 1 112 112 CYS N N 15 121.904 0.15 . 1 . . . . . 112 C N . 51201 1 189 . 1 . 1 113 113 LEU H H 1 9.628 0.02 . 1 . . . . . 113 L H . 51201 1 190 . 1 . 1 113 113 LEU N N 15 122.854 0.15 . 1 . . . . . 113 L N . 51201 1 191 . 1 . 1 114 114 VAL H H 1 8.972 0.02 . 1 . . . . . 114 V H . 51201 1 192 . 1 . 1 114 114 VAL N N 15 122.329 0.15 . 1 . . . . . 114 V N . 51201 1 193 . 1 . 1 116 116 ASP H H 1 8.113 0.02 . 1 . . . . . 116 D H . 51201 1 194 . 1 . 1 116 116 ASP N N 15 123.160 0.15 . 1 . . . . . 116 D N . 51201 1 195 . 1 . 1 117 117 ARG H H 1 7.874 0.02 . 1 . . . . . 117 R H . 51201 1 196 . 1 . 1 117 117 ARG N N 15 119.438 0.15 . 1 . . . . . 117 R N . 51201 1 197 . 1 . 1 118 118 ASP H H 1 8.370 0.02 . 1 . . . . . 118 D H . 51201 1 198 . 1 . 1 118 118 ASP N N 15 119.920 0.15 . 1 . . . . . 118 D N . 51201 1 199 . 1 . 1 119 119 SER H H 1 8.451 0.02 . 1 . . . . . 119 S H . 51201 1 200 . 1 . 1 119 119 SER N N 15 119.271 0.15 . 1 . . . . . 119 S N . 51201 1 201 . 1 . 1 120 120 PHE H H 1 8.784 0.02 . 1 . . . . . 120 F H . 51201 1 202 . 1 . 1 120 120 PHE N N 15 121.686 0.15 . 1 . . . . . 120 F N . 51201 1 203 . 1 . 1 121 121 LYS H H 1 8.557 0.02 . 1 . . . . . 121 K H . 51201 1 204 . 1 . 1 121 121 LYS N N 15 120.315 0.15 . 1 . . . . . 121 K N . 51201 1 205 . 1 . 1 122 122 HIS H H 1 7.781 0.02 . 1 . . . . . 122 H H . 51201 1 206 . 1 . 1 122 122 HIS N N 15 114.110 0.15 . 1 . . . . . 122 H N . 51201 1 207 . 1 . 1 123 123 LEU H H 1 8.048 0.02 . 1 . . . . . 123 L H . 51201 1 208 . 1 . 1 123 123 LEU N N 15 115.559 0.15 . 1 . . . . . 123 L N . 51201 1 209 . 1 . 1 124 124 ILE H H 1 7.205 0.02 . 1 . . . . . 124 I H . 51201 1 210 . 1 . 1 124 124 ILE N N 15 112.374 0.15 . 1 . . . . . 124 I N . 51201 1 211 . 1 . 1 125 125 GLY H H 1 7.437 0.02 . 1 . . . . . 125 G H . 51201 1 212 . 1 . 1 125 125 GLY N N 15 106.006 0.15 . 1 . . . . . 125 G N . 51201 1 213 . 1 . 1 126 126 GLY H H 1 7.861 0.02 . 1 . . . . . 126 G H . 51201 1 214 . 1 . 1 126 126 GLY N N 15 106.022 0.15 . 1 . . . . . 126 G N . 51201 1 215 . 1 . 1 127 127 LEU H H 1 7.568 0.02 . 1 . . . . . 127 L H . 51201 1 216 . 1 . 1 127 127 LEU N N 15 122.289 0.15 . 1 . . . . . 127 L N . 51201 1 217 . 1 . 1 128 128 ASP H H 1 8.750 0.02 . 1 . . . . . 128 D H . 51201 1 218 . 1 . 1 128 128 ASP N N 15 126.843 0.15 . 1 . . . . . 128 D N . 51201 1 219 . 1 . 1 129 129 ASP H H 1 8.643 0.02 . 1 . . . . . 129 D H . 51201 1 220 . 1 . 1 129 129 ASP N N 15 115.397 0.15 . 1 . . . . . 129 D N . 51201 1 221 . 1 . 1 130 130 VAL H H 1 7.018 0.02 . 1 . . . . . 130 V H . 51201 1 222 . 1 . 1 130 130 VAL N N 15 115.164 0.15 . 1 . . . . . 130 V N . 51201 1 223 . 1 . 1 131 131 SER H H 1 8.202 0.02 . 1 . . . . . 131 S H . 51201 1 224 . 1 . 1 131 131 SER N N 15 114.377 0.15 . 1 . . . . . 131 S N . 51201 1 225 . 1 . 1 132 132 ASN H H 1 7.949 0.02 . 1 . . . . . 132 N H . 51201 1 226 . 1 . 1 132 132 ASN N N 15 116.931 0.15 . 1 . . . . . 132 N N . 51201 1 227 . 1 . 1 133 133 LYS H H 1 7.235 0.02 . 1 . . . . . 133 K H . 51201 1 228 . 1 . 1 133 133 LYS N N 15 122.254 0.15 . 1 . . . . . 133 K N . 51201 1 229 . 1 . 1 134 134 ALA H H 1 8.285 0.02 . 1 . . . . . 134 A H . 51201 1 230 . 1 . 1 134 134 ALA N N 15 129.991 0.15 . 1 . . . . . 134 A N . 51201 1 231 . 1 . 1 135 135 TYR H H 1 8.206 0.02 . 1 . . . . . 135 Y H . 51201 1 232 . 1 . 1 135 135 TYR N N 15 119.601 0.15 . 1 . . . . . 135 Y N . 51201 1 233 . 1 . 1 137 137 ASP H H 1 8.539 0.02 . 1 . . . . . 137 D H . 51201 1 234 . 1 . 1 137 137 ASP N N 15 121.241 0.15 . 1 . . . . . 137 D N . 51201 1 235 . 1 . 1 138 138 ALA H H 1 8.252 0.02 . 1 . . . . . 138 A H . 51201 1 236 . 1 . 1 138 138 ALA N N 15 124.513 0.15 . 1 . . . . . 138 A N . 51201 1 237 . 1 . 1 139 139 GLU H H 1 8.293 0.02 . 1 . . . . . 139 E H . 51201 1 238 . 1 . 1 139 139 GLU N N 15 119.395 0.15 . 1 . . . . . 139 E N . 51201 1 239 . 1 . 1 144 144 TYR H H 1 8.043 0.02 . 1 . . . . . 144 Y H . 51201 1 240 . 1 . 1 144 144 TYR N N 15 120.720 0.15 . 1 . . . . . 144 Y N . 51201 1 241 . 1 . 1 145 145 GLU H H 1 8.200 0.02 . 1 . . . . . 145 E H . 51201 1 242 . 1 . 1 145 145 GLU N N 15 122.292 0.15 . 1 . . . . . 145 E N . 51201 1 243 . 1 . 1 146 146 ALA H H 1 8.064 0.02 . 1 . . . . . 146 A H . 51201 1 244 . 1 . 1 146 146 ALA N N 15 124.199 0.15 . 1 . . . . . 146 A N . 51201 1 245 . 1 . 1 147 147 GLU H H 1 7.957 0.02 . 1 . . . . . 147 E H . 51201 1 246 . 1 . 1 147 147 GLU N N 15 122.140 0.15 . 1 . . . . . 147 E N . 51201 1 247 . 1 . 1 150 150 PHE H H 1 7.851 0.02 . 1 . . . . . 150 F H . 51201 1 248 . 1 . 1 150 150 PHE N N 15 118.662 0.15 . 1 . . . . . 150 F N . 51201 1 249 . 1 . 1 152 152 ALA H H 1 7.983 0.02 . 1 . . . . . 152 A H . 51201 1 250 . 1 . 1 152 152 ALA N N 15 125.943 0.15 . 1 . . . . . 152 A N . 51201 1 stop_ save_