data_bmst000158 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000158 _Entry.Title 2_deoxyguanosine_5_triphosphate _Entry.Version_type original _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2006-02-23 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype theoretical _Entry.Details ? _Entry.BMRB_internal_directory_name 2_deoxyguanosine_5_triphosphate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 William Westler M. ? bmst000158 2 John Markley L. ? bmst000158 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolics 'Madison Metabolomics Consortium' MMC bmst000158 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000158 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000158 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 . . 2006-02-23 2006-02-23 original BMRB 'Original theoretical calculations from NMRFAM' bmst000158 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000158 3 . . 2008-11-18 2008-11-18 update BMRB 'removing this entry from production due to atom-id mismatch' bmst000158 4 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000158 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Path _Auxiliary_files.Format _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 . . ; 2_deoxyguanosine_5_triphosphate_3581_opt.pdb ; x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000158 2 . . ; 2_deoxyguanosine_5_triphosphate_3581.g03.shifts ; text/plain 'Name of the file containing theoretical chemical shift data' bmst000158 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000158 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 18940862 _Citation.Title ; Database resources of the National Center for Biotechnology Information. ; _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _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.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmst000158 1 2 T. Barrett T. ? ? bmst000158 1 3 D. Benson D. A. ? bmst000158 1 4 S. Bryant S. H. ? bmst000158 1 5 K. Canese K. ? ? bmst000158 1 6 V. Chetvenin V. ? ? bmst000158 1 7 D. Church D. M. ? bmst000158 1 8 M. DiCuccio M. ? ? bmst000158 1 9 R. Edgar R. ? ? bmst000158 1 10 S. Federhen S. ? ? bmst000158 1 11 L. Geer L. Y. ? bmst000158 1 12 W. Helmberg W. ? ? bmst000158 1 13 Y. Kapustin Y. ? ? bmst000158 1 14 D. Kenton D. L. ? bmst000158 1 15 O. Khovayko O. ? ? bmst000158 1 16 D. Lipman D. J. ? bmst000158 1 17 T. Madden T. L. ? bmst000158 1 18 D. Maglott D. R. ? bmst000158 1 19 J. Ostell J. ? ? bmst000158 1 20 K. Pruitt K. D. ? bmst000158 1 21 G. Schuler G. D. ? bmst000158 1 22 L. Schriml L. M. ? bmst000158 1 23 E. Sequeira E. ? ? bmst000158 1 24 S. Sherry S. T. ? bmst000158 1 25 K. Sirotkin K. ? ? bmst000158 1 26 A. Souvorov A. ? ? bmst000158 1 27 G. Starchenko G. ? ? bmst000158 1 28 T. Suzek T. O. ? bmst000158 1 29 R. Tatusov R. ? ? bmst000158 1 30 T. Tatusova T. A. ? bmst000158 1 31 L. Bagner L. ? ? bmst000158 1 32 E. Yaschenko E. ? ? bmst000158 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2_deoxyguanosine_5_triphosphate _Entity.Sf_category entity _Entity.Sf_framecode 2_deoxyguanosine_5_triphosphate _Entity.Entry_ID bmst000158 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name "2'-Deoxyguanosine 5'-triphosphate" _Entity.Type non-polymer _Entity.Ambiguous_conformational_states N _Entity.Ambiguous_chem_comp_sites N _Entity.Nstd_monomer no _Entity.Nstd_chirality N _Entity.Nstd_linkage N _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmst000158 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmst000158 _Chem_comp.ID 1 _Chem_comp.Name "2'-Deoxyguanosine 5'-triphosphate" _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h13,18-19,21,23H,11H2 ; _Chem_comp.Mon_nstd_flag ? _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.Formal_charge ? _Chem_comp.Paramagnetic ? _Chem_comp.Aromatic ? _Chem_comp.Formula 'C10 H16 N5 O13 P3' _Chem_comp.Formula_weight 507.1810230000 _Chem_comp.Formula_mono_iso_wt_nat 506.995745157 _Chem_comp.Formula_mono_iso_wt_13C 517.029293535 _Chem_comp.Formula_mono_iso_wt_15N 511.980919623 _Chem_comp.Formula_mono_iso_wt_13C_15N 517.029293535 _Chem_comp.Image_file_name bmst000158.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000158.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'Deoxyguanosine triphosphate' synonym bmst000158 1 "Guanosine, 2'-deoxy-, 5'-(tetrahydrogen triphosphate)" synonym bmst000158 1 Deoxy-GTP synonym bmst000158 1 "Deoxyguanosine 5'-triphosphate" synonym bmst000158 1 "2'-Deoxyguanosine 5'-(tetrahydrogen triphosphate)" synonym bmst000158 1 "2'-Deoxyguanosine triphosphate" synonym bmst000158 1 dGTP synonym bmst000158 1 "Guanosine 5'-(tetrahydrogen triphosphate), 2'-deoxy- (9CI)" synonym bmst000158 1 "Guanosine 2'-deoxy-, 5'-triphosphate" synonym bmst000158 1 5'-DGTP synonym bmst000158 1 "2'-Deoxyguanosine 5'-triphosphate" synonym bmst000158 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; [[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC bmst000158 1 ; [[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmst000158 1 ; [[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_CAS bmst000158 1 ; [[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_OPENEYE bmst000158 1 ; [[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmst000158 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O bmst000158 1 Canonical C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O bmst000158 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _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_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 6.6648 -4.2536 ? ? ? 1 bmst000158 1 C2 C ? ? ? ? 7.3435 -2.1910 ? ? ? 2 bmst000158 1 C3 C ? ? ? ? 6.0873 0.0713 ? ? ? 3 bmst000158 1 C4 C ? ? ? ? 5.1350 -4.7536 ? ? ? 4 bmst000158 1 C5 C ? ? ? ? 5.1350 -3.7536 ? ? ? 5 bmst000158 1 C6 C ? ? ? ? 4.2690 -5.2536 ? ? ? 6 bmst000158 1 C7 C ? ? ? ? 3.4030 -3.7536 ? ? ? 7 bmst000158 1 C8 C ? ? ? ? 7.3452 -1.1910 ? ? ? 8 bmst000158 1 C9 C ? ? ? ? 6.3919 -2.4984 ? ? ? 9 bmst000158 1 C10 C ? ? ? ? 6.3947 -0.8803 ? ? ? 10 bmst000158 1 N11 N ? ? ? ? 2.5369 -3.2536 ? ? ? 11 bmst000158 1 N12 N ? ? ? ? 6.0812 -5.0583 ? ? ? 12 bmst000158 1 N13 N ? ? ? ? 4.2690 -3.2536 ? ? ? 13 bmst000158 1 N14 N ? ? ? ? 3.4030 -4.7536 ? ? ? 14 bmst000158 1 N15 N ? ? ? ? 6.0812 -3.4489 ? ? ? 15 bmst000158 1 O16 O ? ? ? ? 4.2690 -6.2536 0.289 -5.393 -4.414 16 bmst000158 1 O17 O ? ? ? ? 8.1552 -0.6046 ? ? ? 17 bmst000158 1 O18 O ? ? ? ? 6.8691 6.1036 ? ? ? 18 bmst000158 1 O19 O ? ? ? ? 8.1280 5.4594 ? ? ? 19 bmst000158 1 O20 O ? ? ? ? 7.4020 2.0722 ? ? ? 20 bmst000158 1 O21 O ? ? ? ? 6.0714 4.1288 ? ? ? 21 bmst000158 1 O22 O ? ? ? ? 6.2249 4.8446 ? ? ? 22 bmst000158 1 O23 O ? ? ? ? 5.4988 1.4575 ? ? ? 23 bmst000158 1 O24 O ? ? ? ? 7.5554 2.7880 ? ? ? 24 bmst000158 1 O25 O ? ? ? ? 5.8055 -1.6883 ? ? ? 25 bmst000158 1 O26 O ? ? ? ? 6.7577 0.8132 ? ? ? 26 bmst000158 1 O27 O ? ? ? ? 7.4838 4.2004 ? ? ? 27 bmst000158 1 O28 O ? ? ? ? 6.1430 2.7164 ? ? ? 28 bmst000158 1 P29 P ? ? ? ? 7.1765 5.1520 ? ? ? 29 bmst000158 1 P30 P ? ? ? ? 6.4504 1.7648 ? ? ? 30 bmst000158 1 P31 P ? ? ? ? 6.8134 3.4584 ? ? ? 31 bmst000158 1 H32 H ? ? ? ? 7.2848 -4.2536 1.179 -0.232 4.602 32 bmst000158 1 H33 H ? ? ? ? 7.4713 -2.7977 -2.378 -0.516 1.949 33 bmst000158 1 H34 H ? ? ? ? 7.9602 -2.1272 0.744 3.361 6.697 34 bmst000158 1 H35 H ? ? ? ? 5.7065 0.5605 -2.265 0.864 5.426 35 bmst000158 1 H36 H ? ? ? ? 5.5394 -0.2189 1.977 4.036 -3.078 36 bmst000158 1 H37 H ? ? ? ? 7.2493 -0.5785 -1.717 -2.088 -0.552 37 bmst000158 1 H38 H ? ? ? ? 5.7794 -2.5943 -1.913 -3.779 -0.683 38 bmst000158 1 H39 H ? ? ? ? 5.7825 -0.7823 0.220 -1.151 -1.658 39 bmst000158 1 H40 H ? ? ? ? 2.0000 -3.5636 -1.199 2.439 -1.538 40 bmst000158 1 H41 H ? ? ? ? 2.5369 -2.6336 -1.207 0.997 -2.589 41 bmst000158 1 H42 H ? ? ? ? 3.7321 -6.5636 2.963 0.609 -3.788 42 bmst000158 1 H43 H ? ? ? ? 8.7212 -0.8578 1.257 2.401 -1.405 43 bmst000158 1 H44 H ? ? ? ? 7.2847 6.5636 -0.042 3.089 -3.786 44 bmst000158 1 H45 H ? ? ? ? 8.5881 5.0437 1.487 1.593 -5.449 45 bmst000158 1 H46 H ? ? ? ? 7.8620 1.6566 0.060 0.829 -4.712 46 bmst000158 1 H47 H ? ? ? ? 5.4814 3.9383 3.107 -1.211 -5.651 47 bmst000158 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 ? bmst000158 1 C2 C2 ? bmst000158 1 C3 C3 ? bmst000158 1 C4 C4 ? bmst000158 1 C5 C5 ? bmst000158 1 C6 C6 ? bmst000158 1 C7 C7 ? bmst000158 1 C8 C8 ? bmst000158 1 C9 C9 ? bmst000158 1 C10 C10 ? bmst000158 1 N11 N11 ? bmst000158 1 N12 N12 ? bmst000158 1 N13 N13 ? bmst000158 1 N14 N14 ? bmst000158 1 N15 N15 ? bmst000158 1 O16 O16 ? bmst000158 1 O17 O17 ? bmst000158 1 O18 O18 ? bmst000158 1 O19 O19 ? bmst000158 1 O20 O20 ? bmst000158 1 O21 O21 ? bmst000158 1 O22 O22 ? bmst000158 1 O23 O23 ? bmst000158 1 O24 O24 ? bmst000158 1 O25 O25 ? bmst000158 1 O26 O26 ? bmst000158 1 O27 O27 ? bmst000158 1 O28 O28 ? bmst000158 1 P29 P29 ? bmst000158 1 P30 P30 ? bmst000158 1 P31 P31 ? bmst000158 1 H32 H32 ? bmst000158 1 H33 H33 ? bmst000158 1 H34 H34 ? bmst000158 1 H35 H35 ? bmst000158 1 H36 H36 ? bmst000158 1 H37 H37 ? bmst000158 1 H38 H38 ? bmst000158 1 H39 H39 ? bmst000158 1 H40 H40 ? bmst000158 1 H41 H41 ? bmst000158 1 H42 H42 ? bmst000158 1 H43 H43 ? bmst000158 1 H44 H44 ? bmst000158 1 H45 H45 ? bmst000158 1 H46 H46 ? bmst000158 1 H47 H47 ? bmst000158 1 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB C1 N12 ? bmst000158 1 2 covalent SING C1 N15 ? bmst000158 1 3 covalent SING C1 H32 ? bmst000158 1 4 covalent SING C2 C8 ? bmst000158 1 5 covalent SING C2 C9 ? bmst000158 1 6 covalent SING C2 H33 ? bmst000158 1 7 covalent SING C2 H34 ? bmst000158 1 8 covalent SING C10 C3 ? bmst000158 1 9 covalent SING C3 O26 ? bmst000158 1 10 covalent SING C3 H35 ? bmst000158 1 11 covalent SING C3 H36 ? bmst000158 1 12 covalent DOUB C4 C5 ? bmst000158 1 13 covalent SING C4 C6 ? bmst000158 1 14 covalent SING C4 N12 ? bmst000158 1 15 covalent SING C5 N13 ? bmst000158 1 16 covalent SING C5 N15 ? bmst000158 1 17 covalent DOUB C6 N14 ? bmst000158 1 18 covalent SING C6 O16 ? bmst000158 1 19 covalent SING C7 N11 ? bmst000158 1 20 covalent DOUB C7 N13 ? bmst000158 1 21 covalent SING C7 N14 ? bmst000158 1 22 covalent SING C8 C10 ? bmst000158 1 23 covalent SING C8 O17 ? bmst000158 1 24 covalent SING C8 H37 ? bmst000158 1 25 covalent SING C9 N15 ? bmst000158 1 26 covalent SING C9 O25 ? bmst000158 1 27 covalent SING C9 H38 ? bmst000158 1 28 covalent SING C10 O25 ? bmst000158 1 29 covalent SING C10 H39 ? bmst000158 1 30 covalent SING N11 H40 ? bmst000158 1 31 covalent SING N11 H41 ? bmst000158 1 32 covalent SING O16 H42 ? bmst000158 1 33 covalent SING O17 H43 ? bmst000158 1 34 covalent SING O18 P29 ? bmst000158 1 35 covalent SING O18 H44 ? bmst000158 1 36 covalent SING O19 P29 ? bmst000158 1 37 covalent SING O19 H45 ? bmst000158 1 38 covalent SING O20 P30 ? bmst000158 1 39 covalent SING O20 H46 ? bmst000158 1 40 covalent SING O21 P31 ? bmst000158 1 41 covalent SING O21 H47 ? bmst000158 1 42 covalent DOUB O22 P29 ? bmst000158 1 43 covalent DOUB O23 P30 ? bmst000158 1 44 covalent DOUB O24 P31 ? bmst000158 1 45 covalent SING O26 P30 ? bmst000158 1 46 covalent SING O27 P29 ? bmst000158 1 47 covalent SING O27 P31 ? bmst000158 1 48 covalent SING O28 P30 ? bmst000158 1 49 covalent SING O28 P31 ? bmst000158 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 207063 sid ? "2'-Deoxyguanosine 5'-triphosphate" ? 'matching entry' ? bmst000158 1 no PubChem 65103 cid ? "2'-Deoxyguanosine 5'-triphosphate" ? 'matching entry' ? bmst000158 1 no PubChem 3581 sid ? "2'-Deoxyguanosine 5'-triphosphate" ? 'matching entry' ? bmst000158 1 no KEGG C00286 'compound ID' ? "2'-Deoxyguanosine 5'-triphosphate" ? 'matching entry' ? bmst000158 1 no 'CAS Registry' 2564-35-4 'registry number' ? "2'-Deoxyguanosine 5'-triphosphate" ? 'matching entry' ? bmst000158 1 no CHEBI 16497 ? ? "2'-Deoxyguanosine 5'-triphosphate" ? 'matching entry' ? bmst000158 1 no EINECS 219-887-2 ? ? "2'-Deoxyguanosine 5'-triphosphate" ? 'matching entry' ? bmst000158 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citations bmst000158 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000158 _Software.ID 1 _Software.Name Gaussian _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Gaussian, Inc.' ? http://www.gaussian.com/home.htm bmst000158 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000158 1 'chemical shift calculation' bmst000158 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmst000158 _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.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 direct ? bmst000158 1 C 13 TMS 'methyl carbons' ppm 0.00 direct ? bmst000158 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 direct ? bmst000158 1 P 31 'phosphoric acid' phosphorus ppm 0.00 direct ? bmst000158 1 stop_ save_ save_chem_shifts_calc_type _Chem_shifts_calc_type.Sf_category chem_shifts_calc_type _Chem_shifts_calc_type.Sf_framecode chem_shifts_calc_type _Chem_shifts_calc_type.Entry_ID bmst000158 _Chem_shifts_calc_type.ID 1 _Chem_shifts_calc_type.Calculation_level 'Density Functional Theory' _Chem_shifts_calc_type.Quantum_mechanical_method GIAO _Chem_shifts_calc_type.Quantum_mechanical_theory_level B3LYP _Chem_shifts_calc_type.Quantum_mechanical_basis_set 3-21g** _Chem_shifts_calc_type.Chem_shift_nucleus ? _Chem_shifts_calc_type.Chem_shift_reference_ID 1 _Chem_shifts_calc_type.Chem_shift_reference_label $chem_shift_reference _Chem_shifts_calc_type.Details ; Theoretical Chemical shift referencing and correction: 1H chemical shifts Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of TMS was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for TMS. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of TMS and applying the slope and intercept corrections obtained from the regression analysis. corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963 13C chemical shifts: Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of TMS was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for TMS. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis of theoretical versus experimental chemical shifts was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of TMS and applying the slope and intercept corrections obtained from the regression analysis. Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85 15N chemical shifts: A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of NH3_5 was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for NH3_5. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of NH3_5 and applying the slope and intercept corrections obtained from the regression analysis. Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088 31P chemical shifts: Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of H3PO4 was used as the reference (0 ppm) to obtain all other chemical shifts. No correction for linear bias or offset was applied to calculated 31P chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of H3PO4. Shift=(H3PO4_shielding - shielding) ; loop_ _Chem_shifts_calc_software.Software_ID _Chem_shifts_calc_software.Software_label _Chem_shifts_calc_software.Entry_ID _Chem_shifts_calc_software.Chem_shifts_calc_type_ID 1 $software_1 bmst000158 1 stop_ save_ ################################# # Theoretical chemical shifts # ################################# save_theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_category theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_framecode theoretical_chem_shifts _Theoretical_chem_shift_list.Entry_ID bmst000158 _Theoretical_chem_shift_list.ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_label $chem_shifts_calc_type _Theoretical_chem_shift_list.Model_atomic_coordinates_ID 1 _Theoretical_chem_shift_list.Model_atomic_coordinates_label $conformer_family_coord_set_1 _Theoretical_chem_shift_list.Fermi_contact_spin_density_units ? _Theoretical_chem_shift_list.Chem_shift_1H_err ? _Theoretical_chem_shift_list.Chem_shift_2H_err ? _Theoretical_chem_shift_list.Chem_shift_13C_err ? _Theoretical_chem_shift_list.Chem_shift_15N_err ? _Theoretical_chem_shift_list.Chem_shift_19F_err ? _Theoretical_chem_shift_list.Chem_shift_31P_err ? _Theoretical_chem_shift_list.Details ? _Theoretical_chem_shift_list.Text_data_format ? _Theoretical_chem_shift_list.Text_data ? loop_ _Theoretical_chem_shift.ID _Theoretical_chem_shift.Entity_ID _Theoretical_chem_shift.Comp_index_ID _Theoretical_chem_shift.Comp_ID _Theoretical_chem_shift.Atom_ID _Theoretical_chem_shift.Atom_type _Theoretical_chem_shift.Fermi_contact_spin_density _Theoretical_chem_shift.Val _Theoretical_chem_shift.Val_err _Theoretical_chem_shift.Auth_seq_ID _Theoretical_chem_shift.Auth_comp_ID _Theoretical_chem_shift.Auth_atom_ID _Theoretical_chem_shift.Entry_ID _Theoretical_chem_shift.Theoretical_chem_shift_list_ID 1 1 1 2_deoxyguanosine_5_triphosphate P1 P ? -3.138 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 2 1 1 2_deoxyguanosine_5_triphosphate P2 P ? -0.935 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 3 1 1 2_deoxyguanosine_5_triphosphate P3 P ? 5.477 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 4 1 1 2_deoxyguanosine_5_triphosphate N17 N ? 76.523 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 5 1 1 2_deoxyguanosine_5_triphosphate N18 N ? 162.240 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 6 1 1 2_deoxyguanosine_5_triphosphate N19 N ? 106.464 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 7 1 1 2_deoxyguanosine_5_triphosphate N20 N ? 243.250 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 8 1 1 2_deoxyguanosine_5_triphosphate N21 N ? 293.566 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 9 1 1 2_deoxyguanosine_5_triphosphate C22 C ? 69.191 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 10 1 1 2_deoxyguanosine_5_triphosphate C23 C ? 92.509 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 11 1 1 2_deoxyguanosine_5_triphosphate C24 C ? 87.451 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 12 1 1 2_deoxyguanosine_5_triphosphate C25 C ? 74.056 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 13 1 1 2_deoxyguanosine_5_triphosphate C26 C ? 40.785 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 14 1 1 2_deoxyguanosine_5_triphosphate C27 C ? 145.488 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 15 1 1 2_deoxyguanosine_5_triphosphate C28 C ? 135.176 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 16 1 1 2_deoxyguanosine_5_triphosphate C29 C ? 161.794 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 17 1 1 2_deoxyguanosine_5_triphosphate C30 C ? 124.449 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 18 1 1 2_deoxyguanosine_5_triphosphate C31 C ? 127.486 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 19 1 1 2_deoxyguanosine_5_triphosphate H32 H ? 8.002 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 20 1 1 2_deoxyguanosine_5_triphosphate H33 H ? 8.278 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 21 1 1 2_deoxyguanosine_5_triphosphate H34 H ? 4.941 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 22 1 1 2_deoxyguanosine_5_triphosphate H35 H ? 6.521 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 23 1 1 2_deoxyguanosine_5_triphosphate H36 H ? 0.618 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 24 1 1 2_deoxyguanosine_5_triphosphate H37 H ? 4.897 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 25 1 1 2_deoxyguanosine_5_triphosphate H38 H ? 4.259 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 26 1 1 2_deoxyguanosine_5_triphosphate H39 H ? 8.731 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 27 1 1 2_deoxyguanosine_5_triphosphate H40 H ? 5.645 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 28 1 1 2_deoxyguanosine_5_triphosphate H41 H ? 5.204 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 29 1 1 2_deoxyguanosine_5_triphosphate H42 H ? 7.663 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 30 1 1 2_deoxyguanosine_5_triphosphate H43 H ? 5.148 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 31 1 1 2_deoxyguanosine_5_triphosphate H44 H ? 4.966 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 32 1 1 2_deoxyguanosine_5_triphosphate H45 H ? 3.712 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 33 1 1 2_deoxyguanosine_5_triphosphate H46 H ? 2.839 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 34 1 1 2_deoxyguanosine_5_triphosphate H47 H ? 8.060 ? 2_deoxyguanosine_5_triphosphate ? ? bmst000158 1 stop_ save_ ##################################### # Conformer family coordinate set # ##################################### save_conformer_family_coord_set_1 _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode conformer_family_coord_set_1 _Conformer_family_coord_set.Entry_ID bmst000158 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.Details ? loop_ _Conformer_family_software.Software_ID _Conformer_family_software.Software_label _Conformer_family_software.Entry_ID _Conformer_family_software.Conformer_family_coord_set_ID 1 $software_1 bmst000158 1 stop_ loop_ _Atom_site.Model_ID _Atom_site.ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID 1 1 1 1 1 P1 1 1 P1 P -0.348 0.509 3.322 bmst000158 1 1 2 1 1 1 P2 1 1 P2 P -1.452 0.986 0.700 bmst000158 1 1 3 1 1 1 P3 1 1 P3 P -0.358 1.765 5.783 bmst000158 1 1 4 1 1 1 O4 1 1 O4 O -0.179 0.904 1.786 bmst000158 1 1 5 1 1 1 O5 1 1 O5 O -0.233 1.916 4.135 bmst000158 1 1 6 1 1 1 O6 1 1 O6 O -0.687 0.616 -0.650 bmst000158 1 1 7 1 1 1 O7 1 1 O7 O 0.993 -0.271 3.630 bmst000158 1 1 8 1 1 1 O8 1 1 O8 O -2.248 -0.368 0.978 bmst000158 1 1 9 1 1 1 O9 1 1 O9 O -1.911 1.556 6.028 bmst000158 1 1 10 1 1 1 O10 1 1 O10 O -0.145 3.244 6.318 bmst000158 1 1 11 1 1 1 O11 1 1 O11 O 2.034 3.287 -3.692 bmst000158 1 1 12 1 1 1 O12 1 1 O12 O 1.513 0.578 -2.312 bmst000158 1 1 13 1 1 1 O13 1 1 O13 O -1.657 -0.150 3.627 bmst000158 1 1 14 1 1 1 O14 1 1 O14 O -2.152 2.279 0.740 bmst000158 1 1 15 1 1 1 O15 1 1 O15 O 0.606 0.726 6.232 bmst000158 1 1 16 1 1 1 O16 1 1 O16 O 0.289 -5.393 -4.414 bmst000158 1 1 17 1 1 1 N17 1 1 N17 N -1.313 -2.976 -0.824 bmst000158 1 1 18 1 1 1 N18 1 1 N18 N 1.752 -1.053 -3.976 bmst000158 1 1 19 1 1 1 N19 1 1 N19 N 0.061 -1.876 -2.348 bmst000158 1 1 20 1 1 1 N20 1 1 N20 N -0.571 -4.160 -2.674 bmst000158 1 1 21 1 1 1 N21 1 1 N21 N 1.961 -2.945 -5.184 bmst000158 1 1 22 1 1 1 C22 1 1 C22 C -0.670 1.516 -1.790 bmst000158 1 1 23 1 1 1 C23 1 1 C23 C 1.903 0.360 -3.669 bmst000158 1 1 24 1 1 1 C24 1 1 C24 C 0.774 1.802 -2.187 bmst000158 1 1 25 1 1 1 C25 1 1 C25 C 0.860 2.499 -3.566 bmst000158 1 1 26 1 1 1 C26 1 1 C26 C 1.024 1.304 -4.504 bmst000158 1 1 27 1 1 1 C27 1 1 C27 C -0.605 -3.051 -2.003 bmst000158 1 1 28 1 1 1 C28 1 1 C28 C 0.903 -1.987 -3.431 bmst000158 1 1 29 1 1 1 C29 1 1 C29 C 0.256 -4.333 -3.811 bmst000158 1 1 30 1 1 1 C30 1 1 C30 C 1.034 -3.140 -4.174 bmst000158 1 1 31 1 1 1 C31 1 1 C31 C 2.368 -1.715 -5.041 bmst000158 1 1 32 1 1 1 H32 1 1 H32 H 1.179 -0.232 4.602 bmst000158 1 1 33 1 1 1 H33 1 1 H33 H -2.378 -0.516 1.949 bmst000158 1 1 34 1 1 1 H34 1 1 H34 H 0.744 3.361 6.697 bmst000158 1 1 35 1 1 1 H35 1 1 H35 H -2.265 0.864 5.426 bmst000158 1 1 36 1 1 1 H36 1 1 H36 H 1.977 4.036 -3.078 bmst000158 1 1 37 1 1 1 H37 1 1 H37 H -1.717 -2.088 -0.552 bmst000158 1 1 38 1 1 1 H38 1 1 H38 H -1.913 -3.779 -0.683 bmst000158 1 1 39 1 1 1 H39 1 1 H39 H 0.220 -1.151 -1.658 bmst000158 1 1 40 1 1 1 H40 1 1 H40 H -1.199 2.439 -1.538 bmst000158 1 1 41 1 1 1 H41 1 1 H41 H -1.207 0.997 -2.589 bmst000158 1 1 42 1 1 1 H42 1 1 H42 H 2.963 0.609 -3.788 bmst000158 1 1 43 1 1 1 H43 1 1 H43 H 1.257 2.401 -1.405 bmst000158 1 1 44 1 1 1 H44 1 1 H44 H -0.042 3.089 -3.786 bmst000158 1 1 45 1 1 1 H45 1 1 H45 H 1.487 1.593 -5.449 bmst000158 1 1 46 1 1 1 H46 1 1 H46 H 0.060 0.829 -4.712 bmst000158 1 1 47 1 1 1 H47 1 1 H47 H 3.107 -1.211 -5.651 bmst000158 1 stop_ save_