data_bmst000123 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000123 _Entry.Title prephenic_acid _Entry.Version_type update _Entry.Submission_date 2007-03-13 _Entry.Accession_date 2007-03-13 _Entry.Last_release_date 2011-09-14 _Entry.Original_release_date 2007-03-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _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 prephenic_acid 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. ? bmst000123 2 John Markley L. ? bmst000123 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolics "Madison Metabolomics Consortium" MMC bmst000123 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000123 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "theoretical chemical shifts" 1 bmst000123 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2007-03-13 2007-03-13 original BMRB "Original theoretical calculations from NMRFAM" bmst000123 2 2008-11-18 2008-11-18 update BMRB "updated the file to match latest NMR STAR dictionary" bmst000123 3 2008-11-25 2008-11-25 update BMRB "fixed enumerations: N should be no" bmst000123 4 2010-09-16 2010-09-16 update BMRB "Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts" bmst000123 5 2011-09-14 2011-09-14 update BMRB "Partially brought up to date with latest Dictionary" bmst000123 stop_ save_ save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000123 _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. ? bmst000123 1 2 T. Barrett T. ? ? bmst000123 1 3 D. Benson D. A. ? bmst000123 1 4 S. Bryant S. H. ? bmst000123 1 5 K. Canese K. ? ? bmst000123 1 6 V. Chetvenin V. ? ? bmst000123 1 7 D. Church D. M. ? bmst000123 1 8 M. DiCuccio M. ? ? bmst000123 1 9 R. Edgar R. ? ? bmst000123 1 10 S. Federhen S. ? ? bmst000123 1 11 L. Geer L. Y. ? bmst000123 1 12 W. Helmberg W. ? ? bmst000123 1 13 Y. Kapustin Y. ? ? bmst000123 1 14 D. Kenton D. L. ? bmst000123 1 15 O. Khovayko O. ? ? bmst000123 1 16 D. Lipman D. J. ? bmst000123 1 17 T. Madden T. L. ? bmst000123 1 18 D. Maglott D. R. ? bmst000123 1 19 J. Ostell J. ? ? bmst000123 1 20 K. Pruitt K. D. ? bmst000123 1 21 G. Schuler G. D. ? bmst000123 1 22 L. Schriml L. M. ? bmst000123 1 23 E. Sequeira E. ? ? bmst000123 1 24 S. Sherry S. T. ? bmst000123 1 25 K. Sirotkin K. ? ? bmst000123 1 26 A. Souvorov A. ? ? bmst000123 1 27 G. Starchenko G. ? ? bmst000123 1 28 T. Suzek T. O. ? bmst000123 1 29 R. Tatusov R. ? ? bmst000123 1 30 T. Tatusova T. A. ? bmst000123 1 31 L. Bagner L. ? ? bmst000123 1 32 E. Yaschenko E. ? ? bmst000123 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000123 _Assembly.ID 1 _Assembly.Name ASSEMBLY_NAME _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _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 ENT_NAME 1 $prephenic_acid yes native no no ? ? ? bmst000123 1 stop_ save_ save_prephenic_acid _Entity.Sf_category entity _Entity.Sf_framecode prephenic_acid _Entity.Entry_ID bmst000123 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'prephenic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _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 bmst000123 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmst000123 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'prephenic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/f/h13,15H ; _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 no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H10 O6' _Chem_comp.Formula_weight 226.1828000000 _Chem_comp.Formula_mono_iso_wt_nat 226.047738054 _Chem_comp.Formula_mono_iso_wt_13C 236.081286432 _Chem_comp.Formula_mono_iso_wt_15N 226.047738054 _Chem_comp.Formula_mono_iso_wt_13C_15N 236.081286432 _Chem_comp.Image_file_name standards/prephenic_acid/lit/3553.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/prephenic_acid/lit/3553.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 "2,5-Cyclohexadiene-1-propanoic acid, 1-carboxy-4-hydroxy-alpha-oxo-" synonym bmst000123 1 "Prephenic acid" synonym bmst000123 1 Prephenate synonym bmst000123 1 "1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid" synonym bmst000123 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 "1-(2-carboxy-2-oxo-ethyl)-4-hydroxy-cyclohexa-2,5-diene-1-carboxylic acid" IUPAC bmst000123 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O bmst000123 1 Canonical C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O bmst000123 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.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 5.3100 0.3560 -0.220 -0.560 0.724 bmst000123 1 C2 C ? ? ? ? 4.4440 -0.1440 -1.643 -0.281 0.291 bmst000123 1 C3 C ? ? ? ? 4.4440 -1.1440 -2.210 0.920 0.388 bmst000123 1 C4 C ? ? ? ? 5.3100 -1.6440 -1.504 2.140 0.919 bmst000123 1 C5 C ? ? ? ? 6.1760 -1.1440 -0.220 1.787 1.613 bmst000123 1 C6 C ? ? ? ? 6.1760 -0.1440 0.370 0.597 1.512 bmst000123 1 C7 C ? ? ? ? 5.8100 1.2220 -0.227 -1.823 1.612 bmst000123 1 C8 C ? ? ? ? 4.8100 1.2220 0.683 -0.932 -0.496 bmst000123 1 C9 C ? ? ? ? 3.8100 1.2220 0.858 0.136 -1.559 bmst000123 1 C10 C ? ? ? ? 3.3100 2.0880 1.747 -0.235 -2.783 bmst000123 1 O11 O ? ? ? ? 5.3100 -2.6440 -2.315 2.862 1.859 bmst000123 1 O12 O ? ? ? ? 5.3100 2.0880 -1.172 -2.554 1.797 bmst000123 1 O13 O ? ? ? ? 6.8100 1.2220 0.992 -2.066 2.159 bmst000123 1 O14 O ? ? ? ? 3.3100 0.3560 0.378 1.244 -1.545 bmst000123 1 O15 O ? ? ? ? 3.8100 2.9540 1.960 0.512 -3.702 bmst000123 1 O16 O ? ? ? ? 2.3100 2.0880 2.247 -1.490 -2.691 bmst000123 1 H17 H ? ? ? ? 4.7731 -2.9540 -3.027 3.291 1.360 bmst000123 1 H18 H ? ? ? ? 3.9070 0.1660 -2.198 -1.131 -0.095 bmst000123 1 H19 H ? ? ? ? 3.9070 -1.4540 -3.239 1.062 0.057 bmst000123 1 H20 H ? ? ? ? 5.8469 -1.9540 -1.255 2.800 0.069 bmst000123 1 H21 H ? ? ? ? 6.7130 -1.4540 0.234 2.584 2.196 bmst000123 1 H22 H ? ? ? ? 6.7130 0.1660 1.317 0.407 2.009 bmst000123 1 H23 H ? ? ? ? 5.3926 1.4340 1.683 -1.223 -0.149 bmst000123 1 H24 H ? ? ? ? 4.7023 1.8326 0.289 -1.829 -0.995 bmst000123 1 H25 H ? ? ? ? 7.1200 1.7589 0.891 -2.879 2.690 bmst000123 1 H26 H ? ? ? ? 2.0000 2.6249 2.786 -1.636 -3.492 bmst000123 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 ? bmst000123 1 C2 C2 ? bmst000123 1 C3 C3 ? bmst000123 1 C4 C4 ? bmst000123 1 C5 C5 ? bmst000123 1 C6 C6 ? bmst000123 1 C7 C7 ? bmst000123 1 C8 C8 ? bmst000123 1 C9 C9 ? bmst000123 1 C10 C10 ? bmst000123 1 O11 O11 ? bmst000123 1 O12 O12 ? bmst000123 1 O13 O13 ? bmst000123 1 O14 O14 ? bmst000123 1 O15 O15 ? bmst000123 1 O16 O16 ? bmst000123 1 H17 H17 ? bmst000123 1 H18 H18 ? bmst000123 1 H19 H19 ? bmst000123 1 H20 H20 ? bmst000123 1 H21 H21 ? bmst000123 1 H22 H22 ? bmst000123 1 H23 H23 ? bmst000123 1 H24 H24 ? bmst000123 1 H25 H25 ? bmst000123 1 H26 H26 ? bmst000123 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 SING C1 C2 ? bmst000123 1 2 covalent SING C1 C6 ? bmst000123 1 3 covalent SING C1 C7 ? bmst000123 1 4 covalent SING C1 C8 ? bmst000123 1 5 covalent DOUB C2 C3 ? bmst000123 1 6 covalent SING C2 H18 ? bmst000123 1 7 covalent SING C3 C4 ? bmst000123 1 8 covalent SING C3 H19 ? bmst000123 1 9 covalent SING C4 C5 ? bmst000123 1 10 covalent SING C4 O11 ? bmst000123 1 11 covalent SING C4 H20 ? bmst000123 1 12 covalent DOUB C5 C6 ? bmst000123 1 13 covalent SING C5 H21 ? bmst000123 1 14 covalent SING C6 H22 ? bmst000123 1 15 covalent DOUB C7 O12 ? bmst000123 1 16 covalent SING C7 O13 ? bmst000123 1 17 covalent SING C8 C9 ? bmst000123 1 18 covalent SING C8 H23 ? bmst000123 1 19 covalent SING C8 H24 ? bmst000123 1 20 covalent SING C9 C10 ? bmst000123 1 21 covalent DOUB C9 O14 ? bmst000123 1 22 covalent DOUB C10 O15 ? bmst000123 1 23 covalent SING C10 O16 ? bmst000123 1 24 covalent SING O11 H17 ? bmst000123 1 25 covalent SING O13 H25 ? bmst000123 1 26 covalent SING O16 H26 ? bmst000123 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 737920 sid ? "prephenic acid" ? "matching entry" ? bmst000123 1 no PubChem 1028 cid ? "prephenic acid" ? "matching entry" ? bmst000123 1 no PubChem 3553 sid ? "prephenic acid" ? "matching entry" ? bmst000123 1 no KEGG C00254 "compound ID" ? "prephenic acid" ? "matching entry" ? bmst000123 1 no "CAS Registry" 126-49-8 "registry number" ? "prephenic acid" ? "matching entry" ? bmst000123 1 no CHEBI 29934 ? ? "prephenic acid" ? "matching entry" ? bmst000123 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 bmst000123 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000123 _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 bmst000123 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "geometry optimization" bmst000123 1 "chemical shift calculation" bmst000123 1 stop_ save_ 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 bmst000123 _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_method _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 na direct ? bmst000123 1 C 13 TMS "methyl carbons" ppm 0.00 na direct ? bmst000123 1 N 15 "ammonia pentamer" nitrogen ppm 0.00 na direct ? bmst000123 1 P 31 "phosphoric acid" phosphorus ppm 0.00 na direct ? bmst000123 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 bmst000123 _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 bmst000123 1 stop_ save_ 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 bmst000123 _Theoretical_chem_shift_list.ID 1 _Theoretical_chem_shift_list.Data_file_name prephenic_acid_3553.g03.shifts _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_assembly_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 1 1 C1 C ? 46.450 ? prephenic_acid ? ? bmst000123 1 2 1 1 1 1 C2 C ? 127.753 ? prephenic_acid ? ? bmst000123 1 3 1 1 1 1 C3 C ? 136.773 ? prephenic_acid ? ? bmst000123 1 4 1 1 1 1 C4 C ? 65.672 ? prephenic_acid ? ? bmst000123 1 5 1 1 1 1 C5 C ? 137.808 ? prephenic_acid ? ? bmst000123 1 6 1 1 1 1 C6 C ? 127.261 ? prephenic_acid ? ? bmst000123 1 7 1 1 1 1 C7 C ? 176.516 ? prephenic_acid ? ? bmst000123 1 8 1 1 1 1 C8 C ? 48.281 ? prephenic_acid ? ? bmst000123 1 9 1 1 1 1 C9 C ? 197.677 ? prephenic_acid ? ? bmst000123 1 10 1 1 1 1 C10 C ? 160.256 ? prephenic_acid ? ? bmst000123 1 11 1 1 1 1 H17 H ? 0.269 ? prephenic_acid ? ? bmst000123 1 12 1 1 1 1 H18 H ? 7.512 ? prephenic_acid ? ? bmst000123 1 13 1 1 1 1 H19 H ? 7.326 ? prephenic_acid ? ? bmst000123 1 14 1 1 1 1 H20 H ? 6.137 ? prephenic_acid ? ? bmst000123 1 15 1 1 1 1 H21 H ? 7.736 ? prephenic_acid ? ? bmst000123 1 16 1 1 1 1 H22 H ? 7.406 ? prephenic_acid ? ? bmst000123 1 17 1 1 1 1 H23 H ? 4.687 ? prephenic_acid ? ? bmst000123 1 18 1 1 1 1 H24 H ? 4.209 ? prephenic_acid ? ? bmst000123 1 19 1 1 1 1 H25 H ? 6.512 ? prephenic_acid ? ? bmst000123 1 20 1 1 1 1 H26 H ? 6.902 ? prephenic_acid ? ? bmst000123 1 stop_ save_ 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 bmst000123 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name prephenic_acid_3553_opt.pdb _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 bmst000123 1 stop_ loop_ _Atom_site.Model_ID _Atom_site.ID _Atom_site.Label_entity_assembly_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 1 C1 1 1 C1 C -0.220 -0.560 0.724 bmst000123 1 1 2 1 1 1 1 C2 1 1 C2 C -1.643 -0.281 0.291 bmst000123 1 1 3 1 1 1 1 C3 1 1 C3 C -2.210 0.920 0.388 bmst000123 1 1 4 1 1 1 1 C4 1 1 C4 C -1.504 2.140 0.919 bmst000123 1 1 5 1 1 1 1 C5 1 1 C5 C -0.220 1.787 1.613 bmst000123 1 1 6 1 1 1 1 C6 1 1 C6 C 0.370 0.597 1.512 bmst000123 1 1 7 1 1 1 1 C7 1 1 C7 C -0.227 -1.823 1.612 bmst000123 1 1 8 1 1 1 1 C8 1 1 C8 C 0.683 -0.932 -0.496 bmst000123 1 1 9 1 1 1 1 C9 1 1 C9 C 0.858 0.136 -1.559 bmst000123 1 1 10 1 1 1 1 C10 1 1 C10 C 1.747 -0.235 -2.783 bmst000123 1 1 11 1 1 1 1 O11 1 1 O11 O -2.315 2.862 1.859 bmst000123 1 1 12 1 1 1 1 O12 1 1 O12 O -1.172 -2.554 1.797 bmst000123 1 1 13 1 1 1 1 O13 1 1 O13 O 0.992 -2.066 2.159 bmst000123 1 1 14 1 1 1 1 O14 1 1 O14 O 0.378 1.244 -1.545 bmst000123 1 1 15 1 1 1 1 O15 1 1 O15 O 1.960 0.512 -3.702 bmst000123 1 1 16 1 1 1 1 O16 1 1 O16 O 2.247 -1.490 -2.691 bmst000123 1 1 17 1 1 1 1 H17 1 1 H17 H -3.027 3.291 1.360 bmst000123 1 1 18 1 1 1 1 H18 1 1 H18 H -2.198 -1.131 -0.095 bmst000123 1 1 19 1 1 1 1 H19 1 1 H19 H -3.239 1.062 0.057 bmst000123 1 1 20 1 1 1 1 H20 1 1 H20 H -1.255 2.800 0.069 bmst000123 1 1 21 1 1 1 1 H21 1 1 H21 H 0.234 2.584 2.196 bmst000123 1 1 22 1 1 1 1 H22 1 1 H22 H 1.317 0.407 2.009 bmst000123 1 1 23 1 1 1 1 H23 1 1 H23 H 1.683 -1.223 -0.149 bmst000123 1 1 24 1 1 1 1 H24 1 1 H24 H 0.289 -1.829 -0.995 bmst000123 1 1 25 1 1 1 1 H25 1 1 H25 H 0.891 -2.879 2.690 bmst000123 1 1 26 1 1 1 1 H26 1 1 H26 H 2.786 -1.636 -3.492 bmst000123 1 stop_ save_