data_18629 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18629 _Entry.Title ; Solution structure of H-RasT35S mutant protein in complex with Kobe2601 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-01 _Entry.Accession_date 2012-08-01 _Entry.Last_release_date 2012-08-30 _Entry.Original_release_date 2012-08-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . _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 Mitsugu Araki . . . . 18629 2 Atsuo Tamura . . . . 18629 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18629 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'GTP-Bound Form' . 18629 Inhibitor . 18629 Ras . 18629 'Signaling Protein' . 18629 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18629 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 77 18629 '1H chemical shifts' 238 18629 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 . . 2013-05-20 . original BMRB . 18629 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LWI 'BMRB Entry Tracking System' 18629 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18629 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23630290 _Citation.Full_citation . _Citation.Title ; In silico discovery of small-molecule Ras inhibitors that display antitumor activity by blocking the Ras-effector interaction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 110 _Citation.Journal_issue 20 _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 8182 _Citation.Page_last 8187 _Citation.Year 2013 _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 Fumi Shima . . . . 18629 1 2 Yoko Yoshikawa . . . . 18629 1 3 Min Ye . . . . 18629 1 4 Mitsugu Araki . . . . 18629 1 5 Shigeyuki Matsumoto . . . . 18629 1 6 Jingling Liao . . . . 18629 1 7 Lizhi Hu . . . . 18629 1 8 Takeshi Sugimoto . . . . 18629 1 9 Yuichi Ijiri . . . . 18629 1 10 Azusa Takeda . . . . 18629 1 11 Yuko Nishiyama . . . . 18629 1 12 Chie Sato . . . . 18629 1 13 Shin Muraoka . . . . 18629 1 14 Atsuo Tamura . . . . 18629 1 15 Tsutomu Osoda . . . . 18629 1 16 Ken-ichiro Tsuda . . . . 18629 1 17 Tomoya Miyakawa . . . . 18629 1 18 Hiroaki Fukunishi . . . . 18629 1 19 Jiro Shimada . . . . 18629 1 20 Takashi Kumasaka . . . . 18629 1 21 Masaki Yamamotog . . . . 18629 1 22 Tohru Kataoka . . . . 18629 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Conformational states' 18629 1 'GTP-bound form' 18629 1 Ras 18629 1 'Signaling protein' 18629 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18629 _Assembly.ID 1 _Assembly.Name 'H-RasT35S mutant protein in complex with Kobe2601' _Assembly.BMRB_code . _Assembly.Number_of_components 7 _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 'H-RasT35S mutant protein' 1 $H-RasT35S A . yes native no no . . . 18629 1 2 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' 3 $entity_GNP B . no native no no . . . 18629 1 3 'MAGNESIUM ION' 4 $entity_MG C . no native no no . . . 18629 1 4 KOB 2 $entity_KOB D . yes native no no . . . 18629 1 5 'water, 1' 5 $entity_HOH E . no native no no . . . 18629 1 6 'water, 2' 5 $entity_HOH E . no native no no . . . 18629 1 7 'water, 3' 5 $entity_HOH E . no native no no . . . 18629 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_H-RasT35S _Entity.Sf_category entity _Entity.Sf_framecode H-RasT35S _Entity.Entry_ID 18629 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTEYKLVVVGAGGVGKSALT IQLIQNHFVDEYDPSIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHQYREQI KRVKDSDDVPMVLVGNKCDL AARTVESRQAQDLARSYGIP YIETSAKTRQGVEDAFYTLV REIRQH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 166 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18861.303 _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 . MET . 18629 1 2 . THR . 18629 1 3 . GLU . 18629 1 4 . TYR . 18629 1 5 . LYS . 18629 1 6 . LEU . 18629 1 7 . VAL . 18629 1 8 . VAL . 18629 1 9 . VAL . 18629 1 10 . GLY . 18629 1 11 . ALA . 18629 1 12 . GLY . 18629 1 13 . GLY . 18629 1 14 . VAL . 18629 1 15 . GLY . 18629 1 16 . LYS . 18629 1 17 . SER . 18629 1 18 . ALA . 18629 1 19 . LEU . 18629 1 20 . THR . 18629 1 21 . ILE . 18629 1 22 . GLN . 18629 1 23 . LEU . 18629 1 24 . ILE . 18629 1 25 . GLN . 18629 1 26 . ASN . 18629 1 27 . HIS . 18629 1 28 . PHE . 18629 1 29 . VAL . 18629 1 30 . ASP . 18629 1 31 . GLU . 18629 1 32 . TYR . 18629 1 33 . ASP . 18629 1 34 . PRO . 18629 1 35 . SER . 18629 1 36 . ILE . 18629 1 37 . GLU . 18629 1 38 . ASP . 18629 1 39 . SER . 18629 1 40 . TYR . 18629 1 41 . ARG . 18629 1 42 . LYS . 18629 1 43 . GLN . 18629 1 44 . VAL . 18629 1 45 . VAL . 18629 1 46 . ILE . 18629 1 47 . ASP . 18629 1 48 . GLY . 18629 1 49 . GLU . 18629 1 50 . THR . 18629 1 51 . CYS . 18629 1 52 . LEU . 18629 1 53 . LEU . 18629 1 54 . ASP . 18629 1 55 . ILE . 18629 1 56 . LEU . 18629 1 57 . ASP . 18629 1 58 . THR . 18629 1 59 . ALA . 18629 1 60 . GLY . 18629 1 61 . GLN . 18629 1 62 . GLU . 18629 1 63 . GLU . 18629 1 64 . TYR . 18629 1 65 . SER . 18629 1 66 . ALA . 18629 1 67 . MET . 18629 1 68 . ARG . 18629 1 69 . ASP . 18629 1 70 . GLN . 18629 1 71 . TYR . 18629 1 72 . MET . 18629 1 73 . ARG . 18629 1 74 . THR . 18629 1 75 . GLY . 18629 1 76 . GLU . 18629 1 77 . GLY . 18629 1 78 . PHE . 18629 1 79 . LEU . 18629 1 80 . CYS . 18629 1 81 . VAL . 18629 1 82 . PHE . 18629 1 83 . ALA . 18629 1 84 . ILE . 18629 1 85 . ASN . 18629 1 86 . ASN . 18629 1 87 . THR . 18629 1 88 . LYS . 18629 1 89 . SER . 18629 1 90 . PHE . 18629 1 91 . GLU . 18629 1 92 . ASP . 18629 1 93 . ILE . 18629 1 94 . HIS . 18629 1 95 . GLN . 18629 1 96 . TYR . 18629 1 97 . ARG . 18629 1 98 . GLU . 18629 1 99 . GLN . 18629 1 100 . ILE . 18629 1 101 . LYS . 18629 1 102 . ARG . 18629 1 103 . VAL . 18629 1 104 . LYS . 18629 1 105 . ASP . 18629 1 106 . SER . 18629 1 107 . ASP . 18629 1 108 . ASP . 18629 1 109 . VAL . 18629 1 110 . PRO . 18629 1 111 . MET . 18629 1 112 . VAL . 18629 1 113 . LEU . 18629 1 114 . VAL . 18629 1 115 . GLY . 18629 1 116 . ASN . 18629 1 117 . LYS . 18629 1 118 . CYS . 18629 1 119 . ASP . 18629 1 120 . LEU . 18629 1 121 . ALA . 18629 1 122 . ALA . 18629 1 123 . ARG . 18629 1 124 . THR . 18629 1 125 . VAL . 18629 1 126 . GLU . 18629 1 127 . SER . 18629 1 128 . ARG . 18629 1 129 . GLN . 18629 1 130 . ALA . 18629 1 131 . GLN . 18629 1 132 . ASP . 18629 1 133 . LEU . 18629 1 134 . ALA . 18629 1 135 . ARG . 18629 1 136 . SER . 18629 1 137 . TYR . 18629 1 138 . GLY . 18629 1 139 . ILE . 18629 1 140 . PRO . 18629 1 141 . TYR . 18629 1 142 . ILE . 18629 1 143 . GLU . 18629 1 144 . THR . 18629 1 145 . SER . 18629 1 146 . ALA . 18629 1 147 . LYS . 18629 1 148 . THR . 18629 1 149 . ARG . 18629 1 150 . GLN . 18629 1 151 . GLY . 18629 1 152 . VAL . 18629 1 153 . GLU . 18629 1 154 . ASP . 18629 1 155 . ALA . 18629 1 156 . PHE . 18629 1 157 . TYR . 18629 1 158 . THR . 18629 1 159 . LEU . 18629 1 160 . VAL . 18629 1 161 . ARG . 18629 1 162 . GLU . 18629 1 163 . ILE . 18629 1 164 . ARG . 18629 1 165 . GLN . 18629 1 166 . HIS . 18629 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 18629 1 . THR 2 2 18629 1 . GLU 3 3 18629 1 . TYR 4 4 18629 1 . LYS 5 5 18629 1 . LEU 6 6 18629 1 . VAL 7 7 18629 1 . VAL 8 8 18629 1 . VAL 9 9 18629 1 . GLY 10 10 18629 1 . ALA 11 11 18629 1 . GLY 12 12 18629 1 . GLY 13 13 18629 1 . VAL 14 14 18629 1 . GLY 15 15 18629 1 . LYS 16 16 18629 1 . SER 17 17 18629 1 . ALA 18 18 18629 1 . LEU 19 19 18629 1 . THR 20 20 18629 1 . ILE 21 21 18629 1 . GLN 22 22 18629 1 . LEU 23 23 18629 1 . ILE 24 24 18629 1 . GLN 25 25 18629 1 . ASN 26 26 18629 1 . HIS 27 27 18629 1 . PHE 28 28 18629 1 . VAL 29 29 18629 1 . ASP 30 30 18629 1 . GLU 31 31 18629 1 . TYR 32 32 18629 1 . ASP 33 33 18629 1 . PRO 34 34 18629 1 . SER 35 35 18629 1 . ILE 36 36 18629 1 . GLU 37 37 18629 1 . ASP 38 38 18629 1 . SER 39 39 18629 1 . TYR 40 40 18629 1 . ARG 41 41 18629 1 . LYS 42 42 18629 1 . GLN 43 43 18629 1 . VAL 44 44 18629 1 . VAL 45 45 18629 1 . ILE 46 46 18629 1 . ASP 47 47 18629 1 . GLY 48 48 18629 1 . GLU 49 49 18629 1 . THR 50 50 18629 1 . CYS 51 51 18629 1 . LEU 52 52 18629 1 . LEU 53 53 18629 1 . ASP 54 54 18629 1 . ILE 55 55 18629 1 . LEU 56 56 18629 1 . ASP 57 57 18629 1 . THR 58 58 18629 1 . ALA 59 59 18629 1 . GLY 60 60 18629 1 . GLN 61 61 18629 1 . GLU 62 62 18629 1 . GLU 63 63 18629 1 . TYR 64 64 18629 1 . SER 65 65 18629 1 . ALA 66 66 18629 1 . MET 67 67 18629 1 . ARG 68 68 18629 1 . ASP 69 69 18629 1 . GLN 70 70 18629 1 . TYR 71 71 18629 1 . MET 72 72 18629 1 . ARG 73 73 18629 1 . THR 74 74 18629 1 . GLY 75 75 18629 1 . GLU 76 76 18629 1 . GLY 77 77 18629 1 . PHE 78 78 18629 1 . LEU 79 79 18629 1 . CYS 80 80 18629 1 . VAL 81 81 18629 1 . PHE 82 82 18629 1 . ALA 83 83 18629 1 . ILE 84 84 18629 1 . ASN 85 85 18629 1 . ASN 86 86 18629 1 . THR 87 87 18629 1 . LYS 88 88 18629 1 . SER 89 89 18629 1 . PHE 90 90 18629 1 . GLU 91 91 18629 1 . ASP 92 92 18629 1 . ILE 93 93 18629 1 . HIS 94 94 18629 1 . GLN 95 95 18629 1 . TYR 96 96 18629 1 . ARG 97 97 18629 1 . GLU 98 98 18629 1 . GLN 99 99 18629 1 . ILE 100 100 18629 1 . LYS 101 101 18629 1 . ARG 102 102 18629 1 . VAL 103 103 18629 1 . LYS 104 104 18629 1 . ASP 105 105 18629 1 . SER 106 106 18629 1 . ASP 107 107 18629 1 . ASP 108 108 18629 1 . VAL 109 109 18629 1 . PRO 110 110 18629 1 . MET 111 111 18629 1 . VAL 112 112 18629 1 . LEU 113 113 18629 1 . VAL 114 114 18629 1 . GLY 115 115 18629 1 . ASN 116 116 18629 1 . LYS 117 117 18629 1 . CYS 118 118 18629 1 . ASP 119 119 18629 1 . LEU 120 120 18629 1 . ALA 121 121 18629 1 . ALA 122 122 18629 1 . ARG 123 123 18629 1 . THR 124 124 18629 1 . VAL 125 125 18629 1 . GLU 126 126 18629 1 . SER 127 127 18629 1 . ARG 128 128 18629 1 . GLN 129 129 18629 1 . ALA 130 130 18629 1 . GLN 131 131 18629 1 . ASP 132 132 18629 1 . LEU 133 133 18629 1 . ALA 134 134 18629 1 . ARG 135 135 18629 1 . SER 136 136 18629 1 . TYR 137 137 18629 1 . GLY 138 138 18629 1 . ILE 139 139 18629 1 . PRO 140 140 18629 1 . TYR 141 141 18629 1 . ILE 142 142 18629 1 . GLU 143 143 18629 1 . THR 144 144 18629 1 . SER 145 145 18629 1 . ALA 146 146 18629 1 . LYS 147 147 18629 1 . THR 148 148 18629 1 . ARG 149 149 18629 1 . GLN 150 150 18629 1 . GLY 151 151 18629 1 . VAL 152 152 18629 1 . GLU 153 153 18629 1 . ASP 154 154 18629 1 . ALA 155 155 18629 1 . PHE 156 156 18629 1 . TYR 157 157 18629 1 . THR 158 158 18629 1 . LEU 159 159 18629 1 . VAL 160 160 18629 1 . ARG 161 161 18629 1 . GLU 162 162 18629 1 . ILE 163 163 18629 1 . ARG 164 164 18629 1 . GLN 165 165 18629 1 . HIS 166 166 18629 1 stop_ save_ save_entity_KOB _Entity.Sf_category entity _Entity.Sf_framecode entity_KOB _Entity.Entry_ID 18629 _Entity.ID 2 _Entity.BMRB_code KOB _Entity.Name 2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide _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 KOB _Entity.Nonpolymer_comp_label $chem_comp_KOB _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 351.313 _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 2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide BMRB 18629 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide BMRB 18629 2 KOB 'Three letter code' 18629 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 KOB $chem_comp_KOB 18629 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 KOB C1 18629 2 2 1 KOB C10 18629 2 3 1 KOB C11 18629 2 4 1 KOB C12 18629 2 5 1 KOB C13 18629 2 6 1 KOB C2 18629 2 7 1 KOB C3 18629 2 8 1 KOB C4 18629 2 9 1 KOB C5 18629 2 10 1 KOB C6 18629 2 11 1 KOB C7 18629 2 12 1 KOB C8 18629 2 13 1 KOB C9 18629 2 14 1 KOB F11 18629 2 15 1 KOB H2 18629 2 16 1 KOB H4 18629 2 17 1 KOB H5 18629 2 18 1 KOB HAB 18629 2 19 1 KOB HAC 18629 2 20 1 KOB HAD 18629 2 21 1 KOB HD1 18629 2 22 1 KOB HD2 18629 2 23 1 KOB HE1 18629 2 24 1 KOB HE2 18629 2 25 1 KOB N1 18629 2 26 1 KOB N3 18629 2 27 1 KOB N6 18629 2 28 1 KOB N7 18629 2 29 1 KOB N8 18629 2 30 1 KOB O1A 18629 2 31 1 KOB O1B 18629 2 32 1 KOB O3A 18629 2 33 1 KOB O3B 18629 2 34 1 KOB S7 18629 2 stop_ save_ save_entity_GNP _Entity.Sf_category entity _Entity.Sf_framecode entity_GNP _Entity.Entry_ID 18629 _Entity.ID 3 _Entity.BMRB_code GNP _Entity.Name 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' _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 GNP _Entity.Nonpolymer_comp_label $chem_comp_GNP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 522.196 _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 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 18629 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 18629 3 GNP 'Three letter code' 18629 3 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 GNP $chem_comp_GNP 18629 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 GNP C1' 18629 3 2 1 GNP C2 18629 3 3 1 GNP C2' 18629 3 4 1 GNP C3' 18629 3 5 1 GNP C4 18629 3 6 1 GNP C4' 18629 3 7 1 GNP C5 18629 3 8 1 GNP C5' 18629 3 9 1 GNP C6 18629 3 10 1 GNP C8 18629 3 11 1 GNP H1' 18629 3 12 1 GNP H2' 18629 3 13 1 GNP H3' 18629 3 14 1 GNP H4' 18629 3 15 1 GNP H5'1 18629 3 16 1 GNP H5'2 18629 3 17 1 GNP H8 18629 3 18 1 GNP HN1 18629 3 19 1 GNP HN21 18629 3 20 1 GNP HN22 18629 3 21 1 GNP HNB3 18629 3 22 1 GNP HO2' 18629 3 23 1 GNP HO3' 18629 3 24 1 GNP HOA2 18629 3 25 1 GNP HOB2 18629 3 26 1 GNP HOG2 18629 3 27 1 GNP HOG3 18629 3 28 1 GNP N1 18629 3 29 1 GNP N2 18629 3 30 1 GNP N3 18629 3 31 1 GNP N3B 18629 3 32 1 GNP N7 18629 3 33 1 GNP N9 18629 3 34 1 GNP O1A 18629 3 35 1 GNP O1B 18629 3 36 1 GNP O1G 18629 3 37 1 GNP O2' 18629 3 38 1 GNP O2A 18629 3 39 1 GNP O2B 18629 3 40 1 GNP O2G 18629 3 41 1 GNP O3' 18629 3 42 1 GNP O3A 18629 3 43 1 GNP O3G 18629 3 44 1 GNP O4' 18629 3 45 1 GNP O5' 18629 3 46 1 GNP O6 18629 3 47 1 GNP PA 18629 3 48 1 GNP PB 18629 3 49 1 GNP PG 18629 3 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 18629 _Entity.ID 4 _Entity.BMRB_code MG _Entity.Name 'MAGNESIUM ION' _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _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 'MAGNESIUM ION' BMRB 18629 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 18629 4 MG 'Three letter code' 18629 4 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 MG $chem_comp_MG 18629 4 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 MG MG 18629 4 stop_ save_ save_entity_HOH _Entity.Sf_category entity _Entity.Sf_framecode entity_HOH _Entity.Entry_ID 18629 _Entity.ID 5 _Entity.BMRB_code HOH _Entity.Name WATER _Entity.Type water _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 HOH _Entity.Nonpolymer_comp_label $chem_comp_HOH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 5 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18.015 _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 WATER BMRB 18629 5 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID WATER BMRB 18629 5 HOH 'Three letter code' 18629 5 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 HOH $chem_comp_HOH 18629 5 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 HOH H1 18629 5 2 1 HOH H2 18629 5 3 1 HOH O 18629 5 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 18629 _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 $H-RasT35S . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . 'T35S mutation' . . . . . . . . . . . 18629 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 18629 _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 $H-RasT35S . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGEX-6P-1 . . . 18629 1 2 2 $entity_KOB . 'chemical synthesis' . . . . . . . . . . . . . . . . 18629 1 3 3 $entity_GNP . 'chemical synthesis' . . . . . . . . . . . . . . . . 18629 1 4 4 $entity_MG . 'chemical synthesis' . . . . . . . . . . . . . . . . 18629 1 5 5 $entity_HOH . 'purified from the natural source' . . . . . . . . . . . . . . . . 18629 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GNP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GNP _Chem_comp.Entry_ID 18629 _Chem_comp.ID GNP _Chem_comp.Provenance PDB _Chem_comp.Name 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GNP _Chem_comp.PDB_code GNP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces GTN _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GNP _Chem_comp.Number_atoms_all 49 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H17 N6 O13 P3' _Chem_comp.Formula_weight 522.196 _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 1CTQ _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/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 18629 GNP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 18629 GNP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 18629 GNP O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 18629 GNP UQABYHGXWYXDTK-UUOKFMHZSA-N InChIKey InChI 1.03 18629 GNP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 18629 GNP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18629 GNP 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 5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]guanosine 'SYSTEMATIC NAME' ACDLabs 10.04 18629 GNP ; [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18629 GNP 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 PG PG PG PG . P . . N 0 . . . 1 no no . . . . 4.935 . 31.507 . 21.691 . -1.231 -0.295 7.212 1 . 18629 GNP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 4.899 . 32.144 . 23.047 . -1.759 1.078 7.063 2 . 18629 GNP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 4.129 . 32.343 . 20.710 . -2.158 -1.118 8.240 3 . 18629 GNP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 4.556 . 30.076 . 21.650 . 0.274 -0.234 7.778 4 . 18629 GNP N3B N3B N3B N3B . N . . N 0 . . . 1 no no . . . . 6.611 . 31.682 . 21.302 . -1.236 -1.064 5.714 5 . 18629 GNP PB PB PB PB . P . . R 0 . . . 1 no no . . . . 7.202 . 31.350 . 19.762 . -0.252 -0.151 4.699 6 . 18629 GNP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 7.408 . 29.908 . 19.616 . -0.795 1.221 4.589 7 . 18629 GNP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 6.425 . 32.127 . 18.752 . 1.237 -0.091 5.307 8 . 18629 GNP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 8.690 . 32.006 . 19.856 . -0.209 -0.830 3.240 9 . 18629 GNP PA PA PA PA . P . . S 0 . . . 1 no no . . . . 9.197 . 33.390 . 19.367 . 0.744 0.089 2.326 10 . 18629 GNP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 9.236 . 33.433 . 17.890 . 0.185 1.458 2.252 11 . 18629 GNP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 8.532 . 34.468 . 20.185 . 2.216 0.145 2.974 12 . 18629 GNP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 10.648 . 33.354 . 19.815 . 0.832 -0.534 0.845 13 . 18629 GNP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 11.013 . 33.228 . 21.198 . 1.688 0.322 0.086 14 . 18629 GNP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 12.433 . 33.663 . 21.389 . 1.815 -0.217 -1.339 15 . 18629 GNP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 13.401 . 32.943 . 20.714 . 0.524 -0.237 -1.986 16 . 18629 GNP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 12.657 . 35.142 . 20.956 . 2.674 0.734 -2.202 17 . 18629 GNP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 13.626 . 35.786 . 21.804 . 4.018 0.258 -2.285 18 . 18629 GNP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 13.257 . 34.966 . 19.546 . 1.997 0.695 -3.592 19 . 18629 GNP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 14.067 . 36.035 . 19.166 . 2.904 0.196 -4.577 20 . 18629 GNP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 14.116 . 33.758 . 19.817 . 0.808 -0.272 -3.402 21 . 18629 GNP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 14.351 . 32.999 . 18.572 . -0.352 0.188 -4.166 22 . 18629 GNP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.285 . 32.569 . 17.679 . -1.315 1.051 -3.730 23 . 18629 GNP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 13.785 . 31.834 . 16.715 . -2.196 1.240 -4.668 24 . 18629 GNP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 15.262 . 31.974 . 16.869 . -1.853 0.512 -5.759 25 . 18629 GNP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 16.309 . 31.355 . 16.084 . -2.423 0.330 -7.041 26 . 18629 GNP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 16.242 . 30.767 . 15.067 . -3.453 0.902 -7.354 27 . 18629 GNP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 17.523 . 31.709 . 16.581 . -1.794 -0.489 -7.912 28 . 18629 GNP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 17.576 . 32.330 . 17.793 . -0.646 -1.129 -7.549 29 . 18629 GNP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 18.953 . 32.527 . 18.141 . -0.033 -1.960 -8.453 30 . 18629 GNP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 16.717 . 32.788 . 18.612 . -0.107 -0.968 -6.361 31 . 18629 GNP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 15.526 . 32.598 . 18.035 . -0.670 -0.168 -5.449 32 . 18629 GNP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 4.151 . 31.939 . 19.850 . -2.127 -0.645 9.083 33 . 18629 GNP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 no no . . . . 4.578 . 29.672 . 20.790 . 0.579 -1.147 7.860 34 . 18629 GNP HNB3 HNB3 HNB3 3HNB . H . . N 0 . . . 0 no no . . . . 7.146 . 31.125 . 21.968 . -2.175 -0.988 5.353 35 . 18629 GNP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 6.758 . 31.939 . 17.882 . 1.553 -1.004 5.362 36 . 18629 GNP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 8.842 . 35.314 . 19.885 . 2.543 -0.764 3.004 37 . 18629 GNP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 10.312 . 33.778 . 21.868 . 1.265 1.326 0.058 38 . 18629 GNP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 10.833 . 32.198 . 21.586 . 2.673 0.356 0.551 39 . 18629 GNP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 12.560 . 33.493 . 22.483 . 2.251 -1.216 -1.329 40 . 18629 GNP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 11.732 . 35.763 . 21.003 . 2.652 1.744 -1.793 41 . 18629 GNP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 13.762 . 36.688 . 21.539 . 4.505 0.889 -2.833 42 . 18629 GNP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 12.500 . 34.887 . 18.730 . 1.639 1.686 -3.871 43 . 18629 GNP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 14.436 . 35.926 . 18.297 . 3.651 0.810 -4.606 44 . 18629 GNP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 15.102 . 34.070 . 20.230 . 1.087 -1.281 -3.708 45 . 18629 GNP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 12.203 . 32.779 . 17.728 . -1.341 1.509 -2.752 46 . 18629 GNP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 18.375 . 31.513 . 16.056 . -2.166 -0.630 -8.797 47 . 18629 GNP HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 18.992 . 32.991 . 19.048 . 0.786 -2.419 -8.210 48 . 18629 GNP HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 19.471 . 33.029 . 17.420 . -0.421 -2.092 -9.332 49 . 18629 GNP 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 PG O1G no N 1 . 18629 GNP 2 . SING PG O2G no N 2 . 18629 GNP 3 . SING PG O3G no N 3 . 18629 GNP 4 . SING PG N3B no N 4 . 18629 GNP 5 . SING O2G HOG2 no N 5 . 18629 GNP 6 . SING O3G HOG3 no N 6 . 18629 GNP 7 . SING N3B PB no N 7 . 18629 GNP 8 . SING N3B HNB3 no N 8 . 18629 GNP 9 . DOUB PB O1B no N 9 . 18629 GNP 10 . SING PB O2B no N 10 . 18629 GNP 11 . SING PB O3A no N 11 . 18629 GNP 12 . SING O2B HOB2 no N 12 . 18629 GNP 13 . SING O3A PA no N 13 . 18629 GNP 14 . DOUB PA O1A no N 14 . 18629 GNP 15 . SING PA O2A no N 15 . 18629 GNP 16 . SING PA O5' no N 16 . 18629 GNP 17 . SING O2A HOA2 no N 17 . 18629 GNP 18 . SING O5' C5' no N 18 . 18629 GNP 19 . SING C5' C4' no N 19 . 18629 GNP 20 . SING C5' H5'2 no N 20 . 18629 GNP 21 . SING C5' H5'1 no N 21 . 18629 GNP 22 . SING C4' O4' no N 22 . 18629 GNP 23 . SING C4' C3' no N 23 . 18629 GNP 24 . SING C4' H4' no N 24 . 18629 GNP 25 . SING O4' C1' no N 25 . 18629 GNP 26 . SING C3' O3' no N 26 . 18629 GNP 27 . SING C3' C2' no N 27 . 18629 GNP 28 . SING C3' H3' no N 28 . 18629 GNP 29 . SING O3' HO3' no N 29 . 18629 GNP 30 . SING C2' O2' no N 30 . 18629 GNP 31 . SING C2' C1' no N 31 . 18629 GNP 32 . SING C2' H2' no N 32 . 18629 GNP 33 . SING O2' HO2' no N 33 . 18629 GNP 34 . SING C1' N9 no N 34 . 18629 GNP 35 . SING C1' H1' no N 35 . 18629 GNP 36 . SING N9 C8 yes N 36 . 18629 GNP 37 . SING N9 C4 yes N 37 . 18629 GNP 38 . DOUB C8 N7 yes N 38 . 18629 GNP 39 . SING C8 H8 no N 39 . 18629 GNP 40 . SING N7 C5 yes N 40 . 18629 GNP 41 . SING C5 C6 yes N 41 . 18629 GNP 42 . DOUB C5 C4 yes N 42 . 18629 GNP 43 . DOUB C6 O6 no N 43 . 18629 GNP 44 . SING C6 N1 yes N 44 . 18629 GNP 45 . SING N1 C2 yes N 45 . 18629 GNP 46 . SING N1 HN1 no N 46 . 18629 GNP 47 . SING C2 N2 no N 47 . 18629 GNP 48 . DOUB C2 N3 yes N 48 . 18629 GNP 49 . SING N2 HN21 no N 49 . 18629 GNP 50 . SING N2 HN22 no N 50 . 18629 GNP 51 . SING N3 C4 yes N 51 . 18629 GNP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 18629 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _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/Mg/q+2 InChI InChI 1.03 18629 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 18629 MG [Mg++] SMILES CACTVS 3.341 18629 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 18629 MG [Mg+2] SMILES ACDLabs 10.04 18629 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 18629 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18629 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 18629 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18629 MG 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 MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18629 MG stop_ save_ save_chem_comp_KOB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KOB _Chem_comp.Entry_ID 18629 _Chem_comp.ID KOB _Chem_comp.Provenance PDB _Chem_comp.Name 2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code KOB _Chem_comp.PDB_code KOB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-08-29 _Chem_comp.Modified_date 2012-08-29 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code KOB _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 24 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C13H10FN5O4S/c14-8-1-3-9(4-2-8)15-13(24)17-16-11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7,16H,(H2,15,17,24) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H10 F N5 O4 S' _Chem_comp.Formula_weight 351.313 _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 2LWI _Chem_comp.Processing_site PDBJ _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 Fc1ccc(cc1)NC(=S)NNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O SMILES ACDLabs 12.01 18629 KOB InChI=1S/C13H10FN5O4S/c14-8-1-3-9(4-2-8)15-13(24)17-16-11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7,16H,(H2,15,17,24) InChI InChI 1.03 18629 KOB XAWWYTYFOCONCK-UHFFFAOYSA-N InChIKey InChI 1.03 18629 KOB [O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c(c1)[N+]([O-])=O SMILES CACTVS 3.370 18629 KOB [O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c(c1)[N+]([O-])=O SMILES_CANONICAL CACTVS 3.370 18629 KOB c1cc(ccc1NC(=S)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])F SMILES 'OpenEye OEToolkits' 1.7.6 18629 KOB c1cc(ccc1NC(=S)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])F SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18629 KOB 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 1-[(2,4-dinitrophenyl)amino]-3-(4-fluorophenyl)thiourea 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18629 KOB 2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide 'SYSTEMATIC NAME' ACDLabs 12.01 18629 KOB 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 C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 6.988 . -13.770 . 6.342 . -4.247 0.566 -0.827 1 . 18629 KOB C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 6.713 . -12.418 . 6.516 . -5.620 0.446 -0.915 2 . 18629 KOB C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 5.677 . -12.024 . 7.356 . -6.289 -0.469 -0.120 3 . 18629 KOB F11 F11 F11 F11 . F . . N 0 . . . 1 no no . . . . 5.415 . -10.714 . 7.535 . -7.632 -0.585 -0.208 4 . 18629 KOB C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 4.916 . -12.980 . 8.018 . -5.582 -1.266 0.765 5 . 18629 KOB C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 5.191 . -14.331 . 7.842 . -4.209 -1.149 0.857 6 . 18629 KOB C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 6.229 . -14.728 . 7.005 . -3.537 -0.232 0.061 7 . 18629 KOB N8 N8 N8 N8 . N . . N 0 . . . 1 no no . . . . 6.512 . -16.016 . 6.823 . -2.145 -0.112 0.152 8 . 18629 KOB C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 5.822 . -16.978 . 7.431 . -1.570 1.106 0.120 9 . 18629 KOB S7 S7 S7 S7 . S . . N 0 . . . 1 no no . . . . 4.509 . -16.597 . 8.524 . -2.545 2.513 0.116 10 . 18629 KOB N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . 6.136 . -18.253 . 7.221 . -0.227 1.217 0.091 11 . 18629 KOB N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 7.060 . -18.558 . 6.468 . 0.571 0.066 0.094 12 . 18629 KOB C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 6.812 . -18.848 . 5.193 . 1.963 0.181 0.065 13 . 18629 KOB C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 5.507 . -18.796 . 4.716 . 2.560 1.434 0.129 14 . 18629 KOB C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 5.249 . -19.109 . 3.386 . 3.936 1.543 0.100 15 . 18629 KOB C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 6.288 . -19.469 . 2.537 . 4.720 0.408 0.007 16 . 18629 KOB N3 N3 N3 N3 . N . . N 1 . . . 1 no no . . . . 6.033 . -19.778 . 1.268 . 6.195 0.530 -0.030 17 . 18629 KOB O3B O3B O3B O3B . O . . N -1 . . . 1 no no . . . . 7.095 . -20.145 . 0.399 . 6.886 -0.469 -0.116 18 . 18629 KOB O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 4.698 . -19.741 . 0.784 . 6.716 1.629 0.026 19 . 18629 KOB C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 7.592 . -19.516 . 3.015 . 4.129 -0.841 -0.057 20 . 18629 KOB C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 7.854 . -19.205 . 4.345 . 2.753 -0.958 -0.023 21 . 18629 KOB N1 N1 N1 N1 . N . . N 1 . . . 1 no no . . . . 9.103 . -19.256 . 4.801 . 2.122 -2.295 -0.091 22 . 18629 KOB O1B O1B O1B O1B . O . . N -1 . . . 1 no no . . . . 9.380 . -18.946 . 6.160 . 1.132 -2.536 0.576 23 . 18629 KOB O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 10.162 . -19.623 . 3.928 . 2.592 -3.155 -0.815 24 . 18629 KOB HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 4.111 . -12.673 . 8.669 . -6.106 -1.979 1.385 25 . 18629 KOB HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 7.303 . -11.675 . 6.000 . -6.172 1.067 -1.605 26 . 18629 KOB HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 7.793 . -14.077 . 5.690 . -3.725 1.277 -1.450 27 . 18629 KOB HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 4.598 . -15.073 . 8.356 . -3.659 -1.771 1.548 28 . 18629 KOB HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 7.263 . -16.267 . 6.213 . -1.594 -0.906 0.238 29 . 18629 KOB HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 5.615 . -18.972 . 7.680 . 0.187 2.094 0.068 30 . 18629 KOB HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 7.503 . -19.361 . 6.866 . 0.157 -0.811 0.117 31 . 18629 KOB H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 4.699 . -18.514 . 5.374 . 1.948 2.321 0.201 32 . 18629 KOB H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 4.237 . -19.072 . 3.011 . 4.400 2.517 0.149 33 . 18629 KOB H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 8.400 . -19.794 . 2.355 . 4.745 -1.725 -0.129 34 . 18629 KOB 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 O3B N3 no N 1 . 18629 KOB 2 . DOUB O3A N3 no N 2 . 18629 KOB 3 . SING N3 C3 no N 3 . 18629 KOB 4 . DOUB C3 C2 yes N 4 . 18629 KOB 5 . SING C3 C4 yes N 5 . 18629 KOB 6 . SING C2 C1 yes N 6 . 18629 KOB 7 . DOUB C4 C5 yes N 7 . 18629 KOB 8 . DOUB O1A N1 no N 8 . 18629 KOB 9 . SING C1 N1 no N 9 . 18629 KOB 10 . DOUB C1 C6 yes N 10 . 18629 KOB 11 . SING C5 C6 yes N 11 . 18629 KOB 12 . SING N1 O1B no N 12 . 18629 KOB 13 . SING C6 N6 no N 13 . 18629 KOB 14 . DOUB C13 C12 yes N 14 . 18629 KOB 15 . SING C13 C8 yes N 15 . 18629 KOB 16 . SING N6 N7 no N 16 . 18629 KOB 17 . SING C12 C11 yes N 17 . 18629 KOB 18 . SING N8 C8 no N 18 . 18629 KOB 19 . SING N8 C7 no N 19 . 18629 KOB 20 . DOUB C8 C9 yes N 20 . 18629 KOB 21 . SING N7 C7 no N 21 . 18629 KOB 22 . SING C11 F11 no N 22 . 18629 KOB 23 . DOUB C11 C10 yes N 23 . 18629 KOB 24 . DOUB C7 S7 no N 24 . 18629 KOB 25 . SING C9 C10 yes N 25 . 18629 KOB 26 . SING C12 HE2 no N 26 . 18629 KOB 27 . SING C10 HE1 no N 27 . 18629 KOB 28 . SING C13 HD2 no N 28 . 18629 KOB 29 . SING C9 HD1 no N 29 . 18629 KOB 30 . SING N8 HAD no N 30 . 18629 KOB 31 . SING N7 HAC no N 31 . 18629 KOB 32 . SING N6 HAB no N 32 . 18629 KOB 33 . SING C5 H5 no N 33 . 18629 KOB 34 . SING C4 H4 no N 34 . 18629 KOB 35 . SING C2 H2 no N 35 . 18629 KOB stop_ save_ save_chem_comp_HOH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HOH _Chem_comp.Entry_ID 18629 _Chem_comp.ID HOH _Chem_comp.Provenance PDB _Chem_comp.Name WATER _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HOH _Chem_comp.PDB_code HOH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MTO _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HOH _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/H2O/h1H2 _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 'H2 O' _Chem_comp.Formula_weight 18.015 _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 1NHE _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/H2O/h1H2 InChI InChI 1.03 18629 HOH O SMILES ACDLabs 10.04 18629 HOH O SMILES CACTVS 3.341 18629 HOH O SMILES 'OpenEye OEToolkits' 1.5.0 18629 HOH O SMILES_CANONICAL CACTVS 3.341 18629 HOH O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18629 HOH XLYOFNOQVPJJNP-UHFFFAOYSA-N InChIKey InChI 1.03 18629 HOH 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 oxidane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18629 HOH water 'SYSTEMATIC NAME' ACDLabs 10.04 18629 HOH 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 O O O O . O . . N 0 . . . 1 no no . . . . -23.107 . 18.401 . -21.626 . -0.064 0.000 0.000 1 . 18629 HOH H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -22.157 . 18.401 . -21.626 . 0.512 0.000 -0.776 2 . 18629 HOH H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -23.424 . 18.401 . -20.730 . 0.512 0.000 0.776 3 . 18629 HOH 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 O H1 no N 1 . 18629 HOH 2 . SING O H2 no N 2 . 18629 HOH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18629 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '80% D2O/20% DMSO_d6' _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 H-RasT35S '[U-98% 13C; U-98% 15N]' . . 1 $H-RasT35S . . 1 . . mM . . . . 18629 1 2 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' 'natural abundance' . . 3 $entity_GNP . . 1 . . mM . . . . 18629 1 3 'MAGNESIUM ION' 'natural abundance' . . 4 $entity_MG . . 8 . . mM . . . . 18629 1 4 'sodium chloride' 'natural abundance' . . . . . . 120 . . mM . . . . 18629 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18629 1 6 KOB 'natural abundance' . . 2 $entity_KOB . . 3.8 . . mM . . . . 18629 1 7 D2O 'natural abundance' . . . . . . 80 . . % . . . . 18629 1 8 DMSO_d6 'natural abundance' . . . . . . 20 . . % . . . . 18629 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18629 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '80% D2O/20% DMSO_d6' _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 H-RasT35S 'natural abundance' . . 1 $H-RasT35S . . 1 . . mM . . . . 18629 2 2 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' 'natural abundance' . . 3 $entity_GNP . . 1 . . mM . . . . 18629 2 3 'MAGNESIUM ION' 'natural abundance' . . 4 $entity_MG . . 8 . . mM . . . . 18629 2 4 'sodium chloride' 'natural abundance' . . . . . . 120 . . mM . . . . 18629 2 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18629 2 6 KOB 'natural abundance' . . 2 $entity_KOB . . 3.8 . . mM . . . . 18629 2 7 D2O 'natural abundance' . . . . . . 80 . . % . . . . 18629 2 8 DMSO_d6 'natural abundance' . . . . . . 20 . . % . . . . 18629 2 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 18629 _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' 0.22 . M 18629 1 pH 6.8 . pH 18629 1 pressure 1 . atm 18629 1 temperature 278 . K 18629 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18629 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18629 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18629 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18629 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18629 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18629 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18629 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18629 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18629 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18629 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18629 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 18629 4 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 18629 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18629 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18629 _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 DMX . 750 . . . 18629 1 2 spectrometer_2 Bruker Avance . 600 . . . 18629 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 18629 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18629 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18629 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18629 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18629 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 0.00 external indirect 0.251449530 . . . . . 18629 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . 18629 1 N 15 TSP 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . 18629 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18629 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 18629 1 2 '3D 1H-13C NOESY' . . . 18629 1 3 '2D 1H-1H NOESY' . . . 18629 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.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 1 1 MET HE1 H 1 1.946 0.000 . 2 . . . . A 1 MET HE1 . 18629 1 2 . 1 1 1 1 MET HE2 H 1 1.946 0.000 . 2 . . . . A 1 MET HE2 . 18629 1 3 . 1 1 1 1 MET HE3 H 1 1.946 0.000 . 2 . . . . A 1 MET HE3 . 18629 1 4 . 1 1 1 1 MET CE C 13 16.836 0.000 . 1 . . . . A 1 MET CE . 18629 1 5 . 1 1 5 5 LYS HE2 H 1 2.773 0.000 . 2 . . . . A 5 LYS HE2 . 18629 1 6 . 1 1 5 5 LYS HE3 H 1 2.773 0.000 . 2 . . . . A 5 LYS HE3 . 18629 1 7 . 1 1 5 5 LYS CE C 13 41.672 0.000 . 1 . . . . A 5 LYS CE . 18629 1 8 . 1 1 6 6 LEU HD11 H 1 0.657 0.000 . 2 . . . . A 6 LEU HD11 . 18629 1 9 . 1 1 6 6 LEU HD12 H 1 0.657 0.000 . 2 . . . . A 6 LEU HD12 . 18629 1 10 . 1 1 6 6 LEU HD13 H 1 0.657 0.000 . 2 . . . . A 6 LEU HD13 . 18629 1 11 . 1 1 6 6 LEU HD21 H 1 0.981 0.000 . 2 . . . . A 6 LEU HD21 . 18629 1 12 . 1 1 6 6 LEU HD22 H 1 0.981 0.000 . 2 . . . . A 6 LEU HD22 . 18629 1 13 . 1 1 6 6 LEU HD23 H 1 0.981 0.000 . 2 . . . . A 6 LEU HD23 . 18629 1 14 . 1 1 6 6 LEU CD1 C 13 23.711 0.000 . 1 . . . . A 6 LEU CD1 . 18629 1 15 . 1 1 6 6 LEU CD2 C 13 26.648 0.000 . 1 . . . . A 6 LEU CD2 . 18629 1 16 . 1 1 8 8 VAL HG11 H 1 0.920 0.000 . 2 . . . . A 8 VAL HG11 . 18629 1 17 . 1 1 8 8 VAL HG12 H 1 0.920 0.000 . 2 . . . . A 8 VAL HG12 . 18629 1 18 . 1 1 8 8 VAL HG13 H 1 0.920 0.000 . 2 . . . . A 8 VAL HG13 . 18629 1 19 . 1 1 8 8 VAL HG21 H 1 0.948 0.000 . 2 . . . . A 8 VAL HG21 . 18629 1 20 . 1 1 8 8 VAL HG22 H 1 0.948 0.000 . 2 . . . . A 8 VAL HG22 . 18629 1 21 . 1 1 8 8 VAL HG23 H 1 0.948 0.000 . 2 . . . . A 8 VAL HG23 . 18629 1 22 . 1 1 8 8 VAL CG1 C 13 22.341 0.000 . 1 . . . . A 8 VAL CG1 . 18629 1 23 . 1 1 8 8 VAL CG2 C 13 20.444 0.000 . 1 . . . . A 8 VAL CG2 . 18629 1 24 . 1 1 11 11 ALA HB1 H 1 1.607 0.000 . 2 . . . . A 11 ALA HB1 . 18629 1 25 . 1 1 11 11 ALA HB2 H 1 1.607 0.000 . 2 . . . . A 11 ALA HB2 . 18629 1 26 . 1 1 11 11 ALA HB3 H 1 1.607 0.000 . 2 . . . . A 11 ALA HB3 . 18629 1 27 . 1 1 11 11 ALA CB C 13 19.731 0.000 . 1 . . . . A 11 ALA CB . 18629 1 28 . 1 1 18 18 ALA HB1 H 1 1.472 0.000 . 2 . . . . A 18 ALA HB1 . 18629 1 29 . 1 1 18 18 ALA HB2 H 1 1.472 0.000 . 2 . . . . A 18 ALA HB2 . 18629 1 30 . 1 1 18 18 ALA HB3 H 1 1.472 0.000 . 2 . . . . A 18 ALA HB3 . 18629 1 31 . 1 1 18 18 ALA CB C 13 18.620 0.000 . 1 . . . . A 18 ALA CB . 18629 1 32 . 1 1 19 19 LEU HD11 H 1 0.631 0.000 . 2 . . . . A 19 LEU HD11 . 18629 1 33 . 1 1 19 19 LEU HD12 H 1 0.631 0.000 . 2 . . . . A 19 LEU HD12 . 18629 1 34 . 1 1 19 19 LEU HD13 H 1 0.631 0.000 . 2 . . . . A 19 LEU HD13 . 18629 1 35 . 1 1 19 19 LEU CD1 C 13 26.586 0.000 . 1 . . . . A 19 LEU CD1 . 18629 1 36 . 1 1 20 20 THR HG21 H 1 0.545 0.000 . 2 . . . . A 20 THR HG21 . 18629 1 37 . 1 1 20 20 THR HG22 H 1 0.545 0.000 . 2 . . . . A 20 THR HG22 . 18629 1 38 . 1 1 20 20 THR HG23 H 1 0.545 0.000 . 2 . . . . A 20 THR HG23 . 18629 1 39 . 1 1 20 20 THR CG2 C 13 22.138 0.000 . 1 . . . . A 20 THR CG2 . 18629 1 40 . 1 1 21 21 ILE HG21 H 1 0.677 0.000 . 2 . . . . A 21 ILE HG21 . 18629 1 41 . 1 1 21 21 ILE HG22 H 1 0.677 0.000 . 2 . . . . A 21 ILE HG22 . 18629 1 42 . 1 1 21 21 ILE HG23 H 1 0.677 0.000 . 2 . . . . A 21 ILE HG23 . 18629 1 43 . 1 1 21 21 ILE HD11 H 1 0.625 0.000 . 2 . . . . A 21 ILE HD11 . 18629 1 44 . 1 1 21 21 ILE HD12 H 1 0.625 0.000 . 2 . . . . A 21 ILE HD12 . 18629 1 45 . 1 1 21 21 ILE HD13 H 1 0.625 0.000 . 2 . . . . A 21 ILE HD13 . 18629 1 46 . 1 1 21 21 ILE CG2 C 13 17.585 0.000 . 1 . . . . A 21 ILE CG2 . 18629 1 47 . 1 1 21 21 ILE CD1 C 13 11.970 0.000 . 1 . . . . A 21 ILE CD1 . 18629 1 48 . 1 1 23 23 LEU HD11 H 1 -0.191 0.000 . 2 . . . . A 23 LEU HD11 . 18629 1 49 . 1 1 23 23 LEU HD12 H 1 -0.191 0.000 . 2 . . . . A 23 LEU HD12 . 18629 1 50 . 1 1 23 23 LEU HD13 H 1 -0.191 0.000 . 2 . . . . A 23 LEU HD13 . 18629 1 51 . 1 1 23 23 LEU HD21 H 1 0.617 0.000 . 2 . . . . A 23 LEU HD21 . 18629 1 52 . 1 1 23 23 LEU HD22 H 1 0.617 0.000 . 2 . . . . A 23 LEU HD22 . 18629 1 53 . 1 1 23 23 LEU HD23 H 1 0.617 0.000 . 2 . . . . A 23 LEU HD23 . 18629 1 54 . 1 1 23 23 LEU CD1 C 13 23.758 0.000 . 1 . . . . A 23 LEU CD1 . 18629 1 55 . 1 1 23 23 LEU CD2 C 13 22.658 0.000 . 1 . . . . A 23 LEU CD2 . 18629 1 56 . 1 1 24 24 ILE HD11 H 1 0.479 0.000 . 2 . . . . A 24 ILE HD11 . 18629 1 57 . 1 1 24 24 ILE HD12 H 1 0.479 0.000 . 2 . . . . A 24 ILE HD12 . 18629 1 58 . 1 1 24 24 ILE HD13 H 1 0.479 0.000 . 2 . . . . A 24 ILE HD13 . 18629 1 59 . 1 1 24 24 ILE CD1 C 13 10.465 0.000 . 1 . . . . A 24 ILE CD1 . 18629 1 60 . 1 1 29 29 VAL HG11 H 1 0.625 0.000 . 2 . . . . A 29 VAL HG11 . 18629 1 61 . 1 1 29 29 VAL HG12 H 1 0.625 0.000 . 2 . . . . A 29 VAL HG12 . 18629 1 62 . 1 1 29 29 VAL HG13 H 1 0.625 0.000 . 2 . . . . A 29 VAL HG13 . 18629 1 63 . 1 1 29 29 VAL HG21 H 1 0.712 0.000 . 2 . . . . A 29 VAL HG21 . 18629 1 64 . 1 1 29 29 VAL HG22 H 1 0.712 0.000 . 2 . . . . A 29 VAL HG22 . 18629 1 65 . 1 1 29 29 VAL HG23 H 1 0.712 0.000 . 2 . . . . A 29 VAL HG23 . 18629 1 66 . 1 1 29 29 VAL CG1 C 13 19.906 0.000 . 1 . . . . A 29 VAL CG1 . 18629 1 67 . 1 1 29 29 VAL CG2 C 13 21.338 0.000 . 1 . . . . A 29 VAL CG2 . 18629 1 68 . 1 1 36 36 ILE HG21 H 1 0.899 0.000 . 2 . . . . A 36 ILE HG21 . 18629 1 69 . 1 1 36 36 ILE HG22 H 1 0.899 0.000 . 2 . . . . A 36 ILE HG22 . 18629 1 70 . 1 1 36 36 ILE HG23 H 1 0.899 0.000 . 2 . . . . A 36 ILE HG23 . 18629 1 71 . 1 1 36 36 ILE HD11 H 1 0.841 0.000 . 2 . . . . A 36 ILE HD11 . 18629 1 72 . 1 1 36 36 ILE HD12 H 1 0.841 0.000 . 2 . . . . A 36 ILE HD12 . 18629 1 73 . 1 1 36 36 ILE HD13 H 1 0.841 0.000 . 2 . . . . A 36 ILE HD13 . 18629 1 74 . 1 1 36 36 ILE CG2 C 13 17.764 0.000 . 1 . . . . A 36 ILE CG2 . 18629 1 75 . 1 1 36 36 ILE CD1 C 13 13.453 0.000 . 1 . . . . A 36 ILE CD1 . 18629 1 76 . 1 1 44 44 VAL HG11 H 1 0.670 0.000 . 2 . . . . A 44 VAL HG11 . 18629 1 77 . 1 1 44 44 VAL HG12 H 1 0.670 0.000 . 2 . . . . A 44 VAL HG12 . 18629 1 78 . 1 1 44 44 VAL HG13 H 1 0.670 0.000 . 2 . . . . A 44 VAL HG13 . 18629 1 79 . 1 1 44 44 VAL CG1 C 13 19.746 0.000 . 1 . . . . A 44 VAL CG1 . 18629 1 80 . 1 1 45 45 VAL HG11 H 1 0.647 0.000 . 2 . . . . A 45 VAL HG11 . 18629 1 81 . 1 1 45 45 VAL HG12 H 1 0.647 0.000 . 2 . . . . A 45 VAL HG12 . 18629 1 82 . 1 1 45 45 VAL HG13 H 1 0.647 0.000 . 2 . . . . A 45 VAL HG13 . 18629 1 83 . 1 1 45 45 VAL HG21 H 1 0.895 0.000 . 2 . . . . A 45 VAL HG21 . 18629 1 84 . 1 1 45 45 VAL HG22 H 1 0.895 0.000 . 2 . . . . A 45 VAL HG22 . 18629 1 85 . 1 1 45 45 VAL HG23 H 1 0.895 0.000 . 2 . . . . A 45 VAL HG23 . 18629 1 86 . 1 1 45 45 VAL CG1 C 13 20.945 0.000 . 1 . . . . A 45 VAL CG1 . 18629 1 87 . 1 1 45 45 VAL CG2 C 13 21.018 0.000 . 1 . . . . A 45 VAL CG2 . 18629 1 88 . 1 1 46 46 ILE HG21 H 1 0.526 0.000 . 2 . . . . A 46 ILE HG21 . 18629 1 89 . 1 1 46 46 ILE HG22 H 1 0.526 0.000 . 2 . . . . A 46 ILE HG22 . 18629 1 90 . 1 1 46 46 ILE HG23 H 1 0.526 0.000 . 2 . . . . A 46 ILE HG23 . 18629 1 91 . 1 1 46 46 ILE CG2 C 13 16.330 0.000 . 1 . . . . A 46 ILE CG2 . 18629 1 92 . 1 1 50 50 THR HG21 H 1 1.188 0.000 . 2 . . . . A 50 THR HG21 . 18629 1 93 . 1 1 50 50 THR HG22 H 1 1.188 0.000 . 2 . . . . A 50 THR HG22 . 18629 1 94 . 1 1 50 50 THR HG23 H 1 1.188 0.000 . 2 . . . . A 50 THR HG23 . 18629 1 95 . 1 1 50 50 THR CG2 C 13 22.177 0.000 . 1 . . . . A 50 THR CG2 . 18629 1 96 . 1 1 52 52 LEU HD11 H 1 0.773 0.000 . 2 . . . . A 52 LEU HD11 . 18629 1 97 . 1 1 52 52 LEU HD12 H 1 0.773 0.000 . 2 . . . . A 52 LEU HD12 . 18629 1 98 . 1 1 52 52 LEU HD13 H 1 0.773 0.000 . 2 . . . . A 52 LEU HD13 . 18629 1 99 . 1 1 52 52 LEU HD21 H 1 0.794 0.000 . 2 . . . . A 52 LEU HD21 . 18629 1 100 . 1 1 52 52 LEU HD22 H 1 0.794 0.000 . 2 . . . . A 52 LEU HD22 . 18629 1 101 . 1 1 52 52 LEU HD23 H 1 0.794 0.000 . 2 . . . . A 52 LEU HD23 . 18629 1 102 . 1 1 52 52 LEU CD1 C 13 24.634 0.000 . 1 . . . . A 52 LEU CD1 . 18629 1 103 . 1 1 52 52 LEU CD2 C 13 24.836 0.000 . 1 . . . . A 52 LEU CD2 . 18629 1 104 . 1 1 53 53 LEU HD11 H 1 0.802 0.000 . 2 . . . . A 53 LEU HD11 . 18629 1 105 . 1 1 53 53 LEU HD12 H 1 0.802 0.000 . 2 . . . . A 53 LEU HD12 . 18629 1 106 . 1 1 53 53 LEU HD13 H 1 0.802 0.000 . 2 . . . . A 53 LEU HD13 . 18629 1 107 . 1 1 53 53 LEU CD1 C 13 25.555 0.000 . 1 . . . . A 53 LEU CD1 . 18629 1 108 . 1 1 55 55 ILE HG21 H 1 0.873 0.000 . 2 . . . . A 55 ILE HG21 . 18629 1 109 . 1 1 55 55 ILE HG22 H 1 0.873 0.000 . 2 . . . . A 55 ILE HG22 . 18629 1 110 . 1 1 55 55 ILE HG23 H 1 0.873 0.000 . 2 . . . . A 55 ILE HG23 . 18629 1 111 . 1 1 55 55 ILE HD11 H 1 0.540 0.000 . 2 . . . . A 55 ILE HD11 . 18629 1 112 . 1 1 55 55 ILE HD12 H 1 0.540 0.000 . 2 . . . . A 55 ILE HD12 . 18629 1 113 . 1 1 55 55 ILE HD13 H 1 0.540 0.000 . 2 . . . . A 55 ILE HD13 . 18629 1 114 . 1 1 55 55 ILE CG2 C 13 19.361 0.000 . 1 . . . . A 55 ILE CG2 . 18629 1 115 . 1 1 55 55 ILE CD1 C 13 14.679 0.000 . 1 . . . . A 55 ILE CD1 . 18629 1 116 . 1 1 56 56 LEU HD11 H 1 0.604 0.000 . 2 . . . . A 56 LEU HD11 . 18629 1 117 . 1 1 56 56 LEU HD12 H 1 0.604 0.000 . 2 . . . . A 56 LEU HD12 . 18629 1 118 . 1 1 56 56 LEU HD13 H 1 0.604 0.000 . 2 . . . . A 56 LEU HD13 . 18629 1 119 . 1 1 56 56 LEU HD21 H 1 0.649 0.000 . 2 . . . . A 56 LEU HD21 . 18629 1 120 . 1 1 56 56 LEU HD22 H 1 0.649 0.000 . 2 . . . . A 56 LEU HD22 . 18629 1 121 . 1 1 56 56 LEU HD23 H 1 0.649 0.000 . 2 . . . . A 56 LEU HD23 . 18629 1 122 . 1 1 56 56 LEU CD1 C 13 25.728 0.000 . 1 . . . . A 56 LEU CD1 . 18629 1 123 . 1 1 56 56 LEU CD2 C 13 23.601 0.000 . 1 . . . . A 56 LEU CD2 . 18629 1 124 . 1 1 59 59 ALA HB1 H 1 1.469 0.000 . 2 . . . . A 59 ALA HB1 . 18629 1 125 . 1 1 59 59 ALA HB2 H 1 1.469 0.000 . 2 . . . . A 59 ALA HB2 . 18629 1 126 . 1 1 59 59 ALA HB3 H 1 1.469 0.000 . 2 . . . . A 59 ALA HB3 . 18629 1 127 . 1 1 59 59 ALA CB C 13 20.752 0.000 . 1 . . . . A 59 ALA CB . 18629 1 128 . 1 1 66 66 ALA HB1 H 1 1.480 0.000 . 2 . . . . A 66 ALA HB1 . 18629 1 129 . 1 1 66 66 ALA HB2 H 1 1.480 0.000 . 2 . . . . A 66 ALA HB2 . 18629 1 130 . 1 1 66 66 ALA HB3 H 1 1.480 0.000 . 2 . . . . A 66 ALA HB3 . 18629 1 131 . 1 1 66 66 ALA CB C 13 18.209 0.000 . 1 . . . . A 66 ALA CB . 18629 1 132 . 1 1 67 67 MET HE1 H 1 2.031 0.000 . 2 . . . . A 67 MET HE1 . 18629 1 133 . 1 1 67 67 MET HE2 H 1 2.031 0.000 . 2 . . . . A 67 MET HE2 . 18629 1 134 . 1 1 67 67 MET HE3 H 1 2.031 0.000 . 2 . . . . A 67 MET HE3 . 18629 1 135 . 1 1 67 67 MET CE C 13 16.864 0.000 . 1 . . . . A 67 MET CE . 18629 1 136 . 1 1 70 70 GLN HG2 H 1 2.361 0.000 . 2 . . . . A 70 GLN HG2 . 18629 1 137 . 1 1 70 70 GLN HG3 H 1 2.361 0.000 . 2 . . . . A 70 GLN HG3 . 18629 1 138 . 1 1 70 70 GLN CG C 13 33.530 0.000 . 1 . . . . A 70 GLN CG . 18629 1 139 . 1 1 71 71 TYR HD1 H 1 6.995 0.000 . 3 . . . . A 71 TYR HD1 . 18629 1 140 . 1 1 71 71 TYR HD2 H 1 6.995 0.000 . 3 . . . . A 71 TYR HD2 . 18629 1 141 . 1 1 71 71 TYR HE1 H 1 6.647 0.000 . 3 . . . . A 71 TYR HE1 . 18629 1 142 . 1 1 71 71 TYR HE2 H 1 6.647 0.000 . 3 . . . . A 71 TYR HE2 . 18629 1 143 . 1 1 72 72 MET HE1 H 1 2.062 0.000 . 2 . . . . A 72 MET HE1 . 18629 1 144 . 1 1 72 72 MET HE2 H 1 2.062 0.000 . 2 . . . . A 72 MET HE2 . 18629 1 145 . 1 1 72 72 MET HE3 H 1 2.062 0.000 . 2 . . . . A 72 MET HE3 . 18629 1 146 . 1 1 72 72 MET CE C 13 17.831 0.000 . 1 . . . . A 72 MET CE . 18629 1 147 . 1 1 74 74 THR HG21 H 1 1.280 0.000 . 2 . . . . A 74 THR HG21 . 18629 1 148 . 1 1 74 74 THR HG22 H 1 1.280 0.000 . 2 . . . . A 74 THR HG22 . 18629 1 149 . 1 1 74 74 THR HG23 H 1 1.280 0.000 . 2 . . . . A 74 THR HG23 . 18629 1 150 . 1 1 74 74 THR CG2 C 13 22.002 0.000 . 1 . . . . A 74 THR CG2 . 18629 1 151 . 1 1 79 79 LEU HD11 H 1 0.104 0.000 . 2 . . . . A 79 LEU HD11 . 18629 1 152 . 1 1 79 79 LEU HD12 H 1 0.104 0.000 . 2 . . . . A 79 LEU HD12 . 18629 1 153 . 1 1 79 79 LEU HD13 H 1 0.104 0.000 . 2 . . . . A 79 LEU HD13 . 18629 1 154 . 1 1 79 79 LEU HD21 H 1 0.127 0.000 . 2 . . . . A 79 LEU HD21 . 18629 1 155 . 1 1 79 79 LEU HD22 H 1 0.127 0.000 . 2 . . . . A 79 LEU HD22 . 18629 1 156 . 1 1 79 79 LEU HD23 H 1 0.127 0.000 . 2 . . . . A 79 LEU HD23 . 18629 1 157 . 1 1 79 79 LEU CD1 C 13 24.864 0.000 . 1 . . . . A 79 LEU CD1 . 18629 1 158 . 1 1 79 79 LEU CD2 C 13 25.557 0.000 . 1 . . . . A 79 LEU CD2 . 18629 1 159 . 1 1 81 81 VAL HG11 H 1 0.533 0.000 . 2 . . . . A 81 VAL HG11 . 18629 1 160 . 1 1 81 81 VAL HG12 H 1 0.533 0.000 . 2 . . . . A 81 VAL HG12 . 18629 1 161 . 1 1 81 81 VAL HG13 H 1 0.533 0.000 . 2 . . . . A 81 VAL HG13 . 18629 1 162 . 1 1 81 81 VAL CG1 C 13 22.770 0.000 . 1 . . . . A 81 VAL CG1 . 18629 1 163 . 1 1 83 83 ALA HB1 H 1 1.474 0.000 . 2 . . . . A 83 ALA HB1 . 18629 1 164 . 1 1 83 83 ALA HB2 H 1 1.474 0.000 . 2 . . . . A 83 ALA HB2 . 18629 1 165 . 1 1 83 83 ALA HB3 H 1 1.474 0.000 . 2 . . . . A 83 ALA HB3 . 18629 1 166 . 1 1 83 83 ALA CB C 13 21.736 0.000 . 1 . . . . A 83 ALA CB . 18629 1 167 . 1 1 84 84 ILE HG21 H 1 0.797 0.000 . 2 . . . . A 84 ILE HG21 . 18629 1 168 . 1 1 84 84 ILE HG22 H 1 0.797 0.000 . 2 . . . . A 84 ILE HG22 . 18629 1 169 . 1 1 84 84 ILE HG23 H 1 0.797 0.000 . 2 . . . . A 84 ILE HG23 . 18629 1 170 . 1 1 84 84 ILE HD11 H 1 0.775 0.000 . 2 . . . . A 84 ILE HD11 . 18629 1 171 . 1 1 84 84 ILE HD12 H 1 0.775 0.000 . 2 . . . . A 84 ILE HD12 . 18629 1 172 . 1 1 84 84 ILE HD13 H 1 0.775 0.000 . 2 . . . . A 84 ILE HD13 . 18629 1 173 . 1 1 84 84 ILE CG2 C 13 20.142 0.000 . 1 . . . . A 84 ILE CG2 . 18629 1 174 . 1 1 84 84 ILE CD1 C 13 15.250 0.000 . 1 . . . . A 84 ILE CD1 . 18629 1 175 . 1 1 87 87 THR HG21 H 1 1.305 0.000 . 2 . . . . A 87 THR HG21 . 18629 1 176 . 1 1 87 87 THR HG22 H 1 1.305 0.000 . 2 . . . . A 87 THR HG22 . 18629 1 177 . 1 1 87 87 THR HG23 H 1 1.305 0.000 . 2 . . . . A 87 THR HG23 . 18629 1 178 . 1 1 87 87 THR CG2 C 13 22.740 0.000 . 1 . . . . A 87 THR CG2 . 18629 1 179 . 1 1 93 93 ILE HG21 H 1 0.968 0.000 . 2 . . . . A 93 ILE HG21 . 18629 1 180 . 1 1 93 93 ILE HG22 H 1 0.968 0.000 . 2 . . . . A 93 ILE HG22 . 18629 1 181 . 1 1 93 93 ILE HG23 H 1 0.968 0.000 . 2 . . . . A 93 ILE HG23 . 18629 1 182 . 1 1 93 93 ILE HD11 H 1 0.797 0.000 . 2 . . . . A 93 ILE HD11 . 18629 1 183 . 1 1 93 93 ILE HD12 H 1 0.797 0.000 . 2 . . . . A 93 ILE HD12 . 18629 1 184 . 1 1 93 93 ILE HD13 H 1 0.797 0.000 . 2 . . . . A 93 ILE HD13 . 18629 1 185 . 1 1 93 93 ILE CG2 C 13 17.357 0.000 . 1 . . . . A 93 ILE CG2 . 18629 1 186 . 1 1 93 93 ILE CD1 C 13 9.138 0.000 . 1 . . . . A 93 ILE CD1 . 18629 1 187 . 1 1 100 100 ILE HG21 H 1 -0.105 0.000 . 2 . . . . A 100 ILE HG21 . 18629 1 188 . 1 1 100 100 ILE HG22 H 1 -0.105 0.000 . 2 . . . . A 100 ILE HG22 . 18629 1 189 . 1 1 100 100 ILE HG23 H 1 -0.105 0.000 . 2 . . . . A 100 ILE HG23 . 18629 1 190 . 1 1 100 100 ILE HD11 H 1 0.425 0.000 . 2 . . . . A 100 ILE HD11 . 18629 1 191 . 1 1 100 100 ILE HD12 H 1 0.425 0.000 . 2 . . . . A 100 ILE HD12 . 18629 1 192 . 1 1 100 100 ILE HD13 H 1 0.425 0.000 . 2 . . . . A 100 ILE HD13 . 18629 1 193 . 1 1 100 100 ILE CG2 C 13 17.745 0.000 . 1 . . . . A 100 ILE CG2 . 18629 1 194 . 1 1 100 100 ILE CD1 C 13 15.850 0.000 . 1 . . . . A 100 ILE CD1 . 18629 1 195 . 1 1 103 103 VAL HG11 H 1 0.995 0.000 . 2 . . . . A 103 VAL HG11 . 18629 1 196 . 1 1 103 103 VAL HG12 H 1 0.995 0.000 . 2 . . . . A 103 VAL HG12 . 18629 1 197 . 1 1 103 103 VAL HG13 H 1 0.995 0.000 . 2 . . . . A 103 VAL HG13 . 18629 1 198 . 1 1 103 103 VAL CG1 C 13 21.700 0.000 . 1 . . . . A 103 VAL CG1 . 18629 1 199 . 1 1 109 109 VAL HG11 H 1 0.755 0.000 . 2 . . . . A 109 VAL HG11 . 18629 1 200 . 1 1 109 109 VAL HG12 H 1 0.755 0.000 . 2 . . . . A 109 VAL HG12 . 18629 1 201 . 1 1 109 109 VAL HG13 H 1 0.755 0.000 . 2 . . . . A 109 VAL HG13 . 18629 1 202 . 1 1 109 109 VAL HG21 H 1 0.985 0.000 . 2 . . . . A 109 VAL HG21 . 18629 1 203 . 1 1 109 109 VAL HG22 H 1 0.985 0.000 . 2 . . . . A 109 VAL HG22 . 18629 1 204 . 1 1 109 109 VAL HG23 H 1 0.985 0.000 . 2 . . . . A 109 VAL HG23 . 18629 1 205 . 1 1 109 109 VAL CG1 C 13 21.286 0.000 . 1 . . . . A 109 VAL CG1 . 18629 1 206 . 1 1 109 109 VAL CG2 C 13 21.109 0.000 . 1 . . . . A 109 VAL CG2 . 18629 1 207 . 1 1 111 111 MET HE1 H 1 1.847 0.000 . 2 . . . . A 111 MET HE1 . 18629 1 208 . 1 1 111 111 MET HE2 H 1 1.847 0.000 . 2 . . . . A 111 MET HE2 . 18629 1 209 . 1 1 111 111 MET HE3 H 1 1.847 0.000 . 2 . . . . A 111 MET HE3 . 18629 1 210 . 1 1 111 111 MET CE C 13 17.254 0.000 . 1 . . . . A 111 MET CE . 18629 1 211 . 1 1 112 112 VAL HG11 H 1 0.748 0.000 . 2 . . . . A 112 VAL HG11 . 18629 1 212 . 1 1 112 112 VAL HG12 H 1 0.748 0.000 . 2 . . . . A 112 VAL HG12 . 18629 1 213 . 1 1 112 112 VAL HG13 H 1 0.748 0.000 . 2 . . . . A 112 VAL HG13 . 18629 1 214 . 1 1 112 112 VAL HG21 H 1 0.785 0.000 . 2 . . . . A 112 VAL HG21 . 18629 1 215 . 1 1 112 112 VAL HG22 H 1 0.785 0.000 . 2 . . . . A 112 VAL HG22 . 18629 1 216 . 1 1 112 112 VAL HG23 H 1 0.785 0.000 . 2 . . . . A 112 VAL HG23 . 18629 1 217 . 1 1 112 112 VAL CG1 C 13 21.808 0.000 . 1 . . . . A 112 VAL CG1 . 18629 1 218 . 1 1 112 112 VAL CG2 C 13 22.493 0.000 . 1 . . . . A 112 VAL CG2 . 18629 1 219 . 1 1 113 113 LEU HD11 H 1 1.096 0.000 . 2 . . . . A 113 LEU HD11 . 18629 1 220 . 1 1 113 113 LEU HD12 H 1 1.096 0.000 . 2 . . . . A 113 LEU HD12 . 18629 1 221 . 1 1 113 113 LEU HD13 H 1 1.096 0.000 . 2 . . . . A 113 LEU HD13 . 18629 1 222 . 1 1 113 113 LEU HD21 H 1 1.386 0.000 . 2 . . . . A 113 LEU HD21 . 18629 1 223 . 1 1 113 113 LEU HD22 H 1 1.386 0.000 . 2 . . . . A 113 LEU HD22 . 18629 1 224 . 1 1 113 113 LEU HD23 H 1 1.386 0.000 . 2 . . . . A 113 LEU HD23 . 18629 1 225 . 1 1 113 113 LEU CD1 C 13 27.674 0.000 . 1 . . . . A 113 LEU CD1 . 18629 1 226 . 1 1 113 113 LEU CD2 C 13 25.368 0.000 . 1 . . . . A 113 LEU CD2 . 18629 1 227 . 1 1 114 114 VAL HG11 H 1 0.607 0.000 . 2 . . . . A 114 VAL HG11 . 18629 1 228 . 1 1 114 114 VAL HG12 H 1 0.607 0.000 . 2 . . . . A 114 VAL HG12 . 18629 1 229 . 1 1 114 114 VAL HG13 H 1 0.607 0.000 . 2 . . . . A 114 VAL HG13 . 18629 1 230 . 1 1 114 114 VAL HG21 H 1 0.692 0.000 . 2 . . . . A 114 VAL HG21 . 18629 1 231 . 1 1 114 114 VAL HG22 H 1 0.692 0.000 . 2 . . . . A 114 VAL HG22 . 18629 1 232 . 1 1 114 114 VAL HG23 H 1 0.692 0.000 . 2 . . . . A 114 VAL HG23 . 18629 1 233 . 1 1 114 114 VAL CG1 C 13 23.147 0.000 . 1 . . . . A 114 VAL CG1 . 18629 1 234 . 1 1 114 114 VAL CG2 C 13 23.355 0.000 . 1 . . . . A 114 VAL CG2 . 18629 1 235 . 1 1 120 120 LEU HD11 H 1 0.836 0.000 . 2 . . . . A 120 LEU HD11 . 18629 1 236 . 1 1 120 120 LEU HD12 H 1 0.836 0.000 . 2 . . . . A 120 LEU HD12 . 18629 1 237 . 1 1 120 120 LEU HD13 H 1 0.836 0.000 . 2 . . . . A 120 LEU HD13 . 18629 1 238 . 1 1 120 120 LEU CD1 C 13 22.310 0.000 . 1 . . . . A 120 LEU CD1 . 18629 1 239 . 1 1 121 121 ALA HB1 H 1 1.434 0.000 . 2 . . . . A 121 ALA HB1 . 18629 1 240 . 1 1 121 121 ALA HB2 H 1 1.434 0.000 . 2 . . . . A 121 ALA HB2 . 18629 1 241 . 1 1 121 121 ALA HB3 H 1 1.434 0.000 . 2 . . . . A 121 ALA HB3 . 18629 1 242 . 1 1 121 121 ALA CB C 13 19.105 0.000 . 1 . . . . A 121 ALA CB . 18629 1 243 . 1 1 122 122 ALA HB1 H 1 1.319 0.000 . 2 . . . . A 122 ALA HB1 . 18629 1 244 . 1 1 122 122 ALA HB2 H 1 1.319 0.000 . 2 . . . . A 122 ALA HB2 . 18629 1 245 . 1 1 122 122 ALA HB3 H 1 1.319 0.000 . 2 . . . . A 122 ALA HB3 . 18629 1 246 . 1 1 122 122 ALA CB C 13 17.275 0.000 . 1 . . . . A 122 ALA CB . 18629 1 247 . 1 1 125 125 VAL HG11 H 1 -0.145 0.000 . 2 . . . . A 125 VAL HG11 . 18629 1 248 . 1 1 125 125 VAL HG12 H 1 -0.145 0.000 . 2 . . . . A 125 VAL HG12 . 18629 1 249 . 1 1 125 125 VAL HG13 H 1 -0.145 0.000 . 2 . . . . A 125 VAL HG13 . 18629 1 250 . 1 1 125 125 VAL CG1 C 13 19.113 0.000 . 1 . . . . A 125 VAL CG1 . 18629 1 251 . 1 1 130 130 ALA HB1 H 1 0.861 0.000 . 2 . . . . A 130 ALA HB1 . 18629 1 252 . 1 1 130 130 ALA HB2 H 1 0.861 0.000 . 2 . . . . A 130 ALA HB2 . 18629 1 253 . 1 1 130 130 ALA HB3 H 1 0.861 0.000 . 2 . . . . A 130 ALA HB3 . 18629 1 254 . 1 1 130 130 ALA CB C 13 18.613 0.000 . 1 . . . . A 130 ALA CB . 18629 1 255 . 1 1 133 133 LEU HD11 H 1 0.470 0.000 . 2 . . . . A 133 LEU HD11 . 18629 1 256 . 1 1 133 133 LEU HD12 H 1 0.470 0.000 . 2 . . . . A 133 LEU HD12 . 18629 1 257 . 1 1 133 133 LEU HD13 H 1 0.470 0.000 . 2 . . . . A 133 LEU HD13 . 18629 1 258 . 1 1 133 133 LEU HD21 H 1 0.502 0.000 . 2 . . . . A 133 LEU HD21 . 18629 1 259 . 1 1 133 133 LEU HD22 H 1 0.502 0.000 . 2 . . . . A 133 LEU HD22 . 18629 1 260 . 1 1 133 133 LEU HD23 H 1 0.502 0.000 . 2 . . . . A 133 LEU HD23 . 18629 1 261 . 1 1 133 133 LEU CD1 C 13 26.145 0.000 . 1 . . . . A 133 LEU CD1 . 18629 1 262 . 1 1 133 133 LEU CD2 C 13 22.860 0.000 . 1 . . . . A 133 LEU CD2 . 18629 1 263 . 1 1 134 134 ALA HB1 H 1 1.724 0.000 . 2 . . . . A 134 ALA HB1 . 18629 1 264 . 1 1 134 134 ALA HB2 H 1 1.724 0.000 . 2 . . . . A 134 ALA HB2 . 18629 1 265 . 1 1 134 134 ALA HB3 H 1 1.724 0.000 . 2 . . . . A 134 ALA HB3 . 18629 1 266 . 1 1 134 134 ALA CB C 13 18.088 0.000 . 1 . . . . A 134 ALA CB . 18629 1 267 . 1 1 139 139 ILE HD11 H 1 0.888 0.000 . 2 . . . . A 139 ILE HD11 . 18629 1 268 . 1 1 139 139 ILE HD12 H 1 0.888 0.000 . 2 . . . . A 139 ILE HD12 . 18629 1 269 . 1 1 139 139 ILE HD13 H 1 0.888 0.000 . 2 . . . . A 139 ILE HD13 . 18629 1 270 . 1 1 139 139 ILE CD1 C 13 15.271 0.000 . 1 . . . . A 139 ILE CD1 . 18629 1 271 . 1 1 142 142 ILE HG21 H 1 0.675 0.000 . 2 . . . . A 142 ILE HG21 . 18629 1 272 . 1 1 142 142 ILE HG22 H 1 0.675 0.000 . 2 . . . . A 142 ILE HG22 . 18629 1 273 . 1 1 142 142 ILE HG23 H 1 0.675 0.000 . 2 . . . . A 142 ILE HG23 . 18629 1 274 . 1 1 142 142 ILE HD11 H 1 0.718 0.000 . 2 . . . . A 142 ILE HD11 . 18629 1 275 . 1 1 142 142 ILE HD12 H 1 0.718 0.000 . 2 . . . . A 142 ILE HD12 . 18629 1 276 . 1 1 142 142 ILE HD13 H 1 0.718 0.000 . 2 . . . . A 142 ILE HD13 . 18629 1 277 . 1 1 142 142 ILE CG2 C 13 17.724 0.000 . 1 . . . . A 142 ILE CG2 . 18629 1 278 . 1 1 142 142 ILE CD1 C 13 13.844 0.000 . 1 . . . . A 142 ILE CD1 . 18629 1 279 . 1 1 146 146 ALA HB1 H 1 1.559 0.000 . 2 . . . . A 146 ALA HB1 . 18629 1 280 . 1 1 146 146 ALA HB2 H 1 1.559 0.000 . 2 . . . . A 146 ALA HB2 . 18629 1 281 . 1 1 146 146 ALA HB3 H 1 1.559 0.000 . 2 . . . . A 146 ALA HB3 . 18629 1 282 . 1 1 146 146 ALA CB C 13 18.722 0.000 . 1 . . . . A 146 ALA CB . 18629 1 283 . 1 1 148 148 THR HG21 H 1 1.046 0.000 . 2 . . . . A 148 THR HG21 . 18629 1 284 . 1 1 148 148 THR HG22 H 1 1.046 0.000 . 2 . . . . A 148 THR HG22 . 18629 1 285 . 1 1 148 148 THR HG23 H 1 1.046 0.000 . 2 . . . . A 148 THR HG23 . 18629 1 286 . 1 1 148 148 THR CG2 C 13 21.022 0.000 . 1 . . . . A 148 THR CG2 . 18629 1 287 . 1 1 155 155 ALA HB1 H 1 1.099 0.000 . 2 . . . . A 155 ALA HB1 . 18629 1 288 . 1 1 155 155 ALA HB2 H 1 1.099 0.000 . 2 . . . . A 155 ALA HB2 . 18629 1 289 . 1 1 155 155 ALA HB3 H 1 1.099 0.000 . 2 . . . . A 155 ALA HB3 . 18629 1 290 . 1 1 155 155 ALA CB C 13 17.352 0.000 . 1 . . . . A 155 ALA CB . 18629 1 291 . 1 1 158 158 THR HG21 H 1 1.190 0.000 . 2 . . . . A 158 THR HG21 . 18629 1 292 . 1 1 158 158 THR HG22 H 1 1.190 0.000 . 2 . . . . A 158 THR HG22 . 18629 1 293 . 1 1 158 158 THR HG23 H 1 1.190 0.000 . 2 . . . . A 158 THR HG23 . 18629 1 294 . 1 1 158 158 THR CG2 C 13 21.396 0.000 . 1 . . . . A 158 THR CG2 . 18629 1 295 . 1 1 160 160 VAL HG11 H 1 0.064 0.000 . 2 . . . . A 160 VAL HG11 . 18629 1 296 . 1 1 160 160 VAL HG12 H 1 0.064 0.000 . 2 . . . . A 160 VAL HG12 . 18629 1 297 . 1 1 160 160 VAL HG13 H 1 0.064 0.000 . 2 . . . . A 160 VAL HG13 . 18629 1 298 . 1 1 160 160 VAL HG21 H 1 0.713 0.000 . 2 . . . . A 160 VAL HG21 . 18629 1 299 . 1 1 160 160 VAL HG22 H 1 0.713 0.000 . 2 . . . . A 160 VAL HG22 . 18629 1 300 . 1 1 160 160 VAL HG23 H 1 0.713 0.000 . 2 . . . . A 160 VAL HG23 . 18629 1 301 . 1 1 160 160 VAL CG1 C 13 19.916 0.000 . 1 . . . . A 160 VAL CG1 . 18629 1 302 . 1 1 160 160 VAL CG2 C 13 23.731 0.000 . 1 . . . . A 160 VAL CG2 . 18629 1 303 . 1 1 163 163 ILE HG21 H 1 1.071 0.000 . 2 . . . . A 163 ILE HG21 . 18629 1 304 . 1 1 163 163 ILE HG22 H 1 1.071 0.000 . 2 . . . . A 163 ILE HG22 . 18629 1 305 . 1 1 163 163 ILE HG23 H 1 1.071 0.000 . 2 . . . . A 163 ILE HG23 . 18629 1 306 . 1 1 163 163 ILE HD11 H 1 0.631 0.000 . 2 . . . . A 163 ILE HD11 . 18629 1 307 . 1 1 163 163 ILE HD12 H 1 0.631 0.000 . 2 . . . . A 163 ILE HD12 . 18629 1 308 . 1 1 163 163 ILE HD13 H 1 0.631 0.000 . 2 . . . . A 163 ILE HD13 . 18629 1 309 . 1 1 163 163 ILE CG2 C 13 17.926 0.000 . 1 . . . . A 163 ILE CG2 . 18629 1 310 . 1 1 163 163 ILE CD1 C 13 15.634 0.000 . 1 . . . . A 163 ILE CD1 . 18629 1 311 . 2 2 1 1 KOB H1 H 1 7.102 0.008 . 1 . . . . A 203 KOB H1 . 18629 1 312 . 2 2 1 1 KOB H2 H 1 7.542 0.004 . 1 . . . . A 203 KOB H2 . 18629 1 313 . 2 2 1 1 KOB H3 H 1 7.327 0.001 . 1 . . . . A 203 KOB H3 . 18629 1 314 . 2 2 1 1 KOB H4 H 1 7.982 0.003 . 1 . . . . A 203 KOB H4 . 18629 1 315 . 2 2 1 1 KOB H5 H 1 8.919 0.000 . 1 . . . . A 203 KOB H5 . 18629 1 stop_ save_