data_bmst000057 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000057 _Entry.Title citrate _Entry.Version_type update _Entry.Submission_date 2007-01-05 _Entry.Accession_date 2007-01-05 _Entry.Last_release_date 2011-09-14 _Entry.Original_release_date 2007-01-05 _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 citrate 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. ? bmst000057 2 John Markley L. ? bmst000057 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 bmst000057 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000057 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000057 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 . . 2007-01-05 2007-01-05 original BMRB 'Original theoretical calculations from NMRFAM' bmst000057 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000057 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000057 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000057 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000057 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000057 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 . . citrate_3458_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000057 2 . . citrate_3458.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000057 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000057 _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. ? bmst000057 1 2 T. Barrett T. ? ? bmst000057 1 3 D. Benson D. A. ? bmst000057 1 4 S. Bryant S. H. ? bmst000057 1 5 K. Canese K. ? ? bmst000057 1 6 V. Chetvenin V. ? ? bmst000057 1 7 D. Church D. M. ? bmst000057 1 8 M. DiCuccio M. ? ? bmst000057 1 9 R. Edgar R. ? ? bmst000057 1 10 S. Federhen S. ? ? bmst000057 1 11 L. Geer L. Y. ? bmst000057 1 12 W. Helmberg W. ? ? bmst000057 1 13 Y. Kapustin Y. ? ? bmst000057 1 14 D. Kenton D. L. ? bmst000057 1 15 O. Khovayko O. ? ? bmst000057 1 16 D. Lipman D. J. ? bmst000057 1 17 T. Madden T. L. ? bmst000057 1 18 D. Maglott D. R. ? bmst000057 1 19 J. Ostell J. ? ? bmst000057 1 20 K. Pruitt K. D. ? bmst000057 1 21 G. Schuler G. D. ? bmst000057 1 22 L. Schriml L. M. ? bmst000057 1 23 E. Sequeira E. ? ? bmst000057 1 24 S. Sherry S. T. ? bmst000057 1 25 K. Sirotkin K. ? ? bmst000057 1 26 A. Souvorov A. ? ? bmst000057 1 27 G. Starchenko G. ? ? bmst000057 1 28 T. Suzek T. O. ? bmst000057 1 29 R. Tatusov R. ? ? bmst000057 1 30 T. Tatusova T. A. ? bmst000057 1 31 L. Bagner L. ? ? bmst000057 1 32 E. Yaschenko E. ? ? bmst000057 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000057 _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 $citrate yes native no no ? ? ? bmst000057 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_citrate _Entity.Sf_category entity _Entity.Sf_framecode citrate _Entity.Entry_ID bmst000057 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name citrate _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 bmst000057 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 bmst000057 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name citrate _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H ; _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 no _Chem_comp.Formula 'C6 H8 O7' _Chem_comp.Formula_weight 192.1235200000 _Chem_comp.Formula_mono_iso_wt_nat 192.027002611 _Chem_comp.Formula_mono_iso_wt_13C 198.047131638 _Chem_comp.Formula_mono_iso_wt_15N 192.027002611 _Chem_comp.Formula_mono_iso_wt_13C_15N 198.047131638 _Chem_comp.Image_file_name bmst000057.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000057.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 'Caswell No. 221C' synonym bmst000057 1 '2-Hydroxy-1,2,3-propanetricarboxylic acid' synonym bmst000057 1 Chemfill synonym bmst000057 1 '2-Hydroxytricarballylic acid' synonym bmst000057 1 '3-Carboxy-3-hydroxypentane-1,5-dioic acid' synonym bmst000057 1 'EPA Pesticide Chemical Code 021801' synonym bmst000057 1 'Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]' synonym bmst000057 1 'Hydrocerol A' synonym bmst000057 1 '1,2,3-Propanetricarboxylic acid, 2-hydroxy-' synonym bmst000057 1 K-Lyte synonym bmst000057 1 'Anhydrous citric acid' synonym bmst000057 1 'F 0001 (polycarboxylic acid)' synonym bmst000057 1 K-Lyte/Cl synonym bmst000057 1 'Kyselina citronova [Czech]' synonym bmst000057 1 Citretten synonym bmst000057 1 AI3-06286 synonym bmst000057 1 'Citric acid, anhydrous' synonym bmst000057 1 'CITRIC ACID' synonym bmst000057 1 'K-Lyte DS' synonym bmst000057 1 Aciletten synonym bmst000057 1 'BRN 0782061' synonym bmst000057 1 '2-Hydroxypropanetricarboxylic acid' synonym bmst000057 1 Citro synonym bmst000057 1 'Citric acid' synonym bmst000057 1 'Citric acid [USAN:JAN]' synonym bmst000057 1 Citrate synonym bmst000057 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 '2-hydroxypropane-1,2,3-tricarboxylic acid' IUPAC bmst000057 1 'citric acid' IUPAC_TRADITIONAL bmst000057 1 'citric acid' IUPAC_CAS bmst000057 1 'citric acid' IUPAC_OPENEYE bmst000057 1 '2-hydroxypropane-1,2,3-tricarboxylic acid' IUPAC_SYSTEMATIC bmst000057 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C(C(=O)O)C(CC(=O)O)(C(=O)O)O bmst000057 1 Canonical C(C(=O)O)C(CC(=O)O)(C(=O)O)O bmst000057 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 ? ? ? ? 3.4030 -0.6345 1.680 -0.175 0.198 1 bmst000057 1 C2 C ? ? ? ? 3.7690 0.7315 -0.559 1.071 0.104 2 bmst000057 1 C3 C ? ? ? ? 3.4030 -1.6345 2.280 0.442 -1.053 3 bmst000057 1 C4 C ? ? ? ? 2.7690 0.7315 -2.054 0.930 -0.035 4 bmst000057 1 C5 C ? ? ? ? 5.1350 0.3655 -0.294 -1.052 1.400 5 bmst000057 1 C6 C ? ? ? ? 4.2690 -0.1345 0.142 -0.305 0.118 6 bmst000057 1 O7 O ? ? ? ? 2.5369 -2.1345 3.267 -0.327 -1.560 7 bmst000057 1 O8 O ? ? ? ? 2.2690 1.5976 -2.706 2.077 0.223 8 bmst000057 1 O9 O ? ? ? ? 6.0010 -0.1345 -0.370 -2.386 1.229 9 bmst000057 1 O10 O ? ? ? ? 4.7690 -1.0005 -0.125 -1.045 -1.051 10 bmst000057 1 O11 O ? ? ? ? 4.2690 -2.1345 1.963 1.504 -1.544 11 bmst000057 1 O12 O ? ? ? ? 2.2690 -0.1345 -2.639 -0.091 -0.360 12 bmst000057 1 O13 O ? ? ? ? 5.1350 1.3655 -0.506 -0.505 2.462 13 bmst000057 1 H14 H ? ? ? ? 3.1909 -0.0519 2.109 -1.169 0.345 14 bmst000057 1 H15 H ? ? ? ? 2.7924 -0.7422 1.951 0.452 1.055 15 bmst000057 1 H16 H ? ? ? ? 4.3516 0.9436 -0.343 1.632 1.017 16 bmst000057 1 H17 H ? ? ? ? 3.6613 1.3421 -0.176 1.655 -0.739 17 bmst000057 1 H18 H ? ? ? ? 2.0000 -1.8245 3.601 0.144 -2.348 18 bmst000057 1 H19 H ? ? ? ? 2.5790 2.1345 -3.656 1.895 0.087 19 bmst000057 1 H20 H ? ? ? ? 6.5380 0.1755 -0.629 -2.752 2.096 20 bmst000057 1 H21 H ? ? ? ? 4.4590 -1.5375 -1.096 -1.137 -1.097 21 bmst000057 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 ? bmst000057 1 C2 C2 ? bmst000057 1 C3 C3 ? bmst000057 1 C4 C4 ? bmst000057 1 C5 C5 ? bmst000057 1 C6 C6 ? bmst000057 1 O7 O7 ? bmst000057 1 O8 O8 ? bmst000057 1 O9 O9 ? bmst000057 1 O10 O10 ? bmst000057 1 O11 O11 ? bmst000057 1 O12 O12 ? bmst000057 1 O13 O13 ? bmst000057 1 H14 H14 ? bmst000057 1 H15 H15 ? bmst000057 1 H16 H16 ? bmst000057 1 H17 H17 ? bmst000057 1 H18 H18 ? bmst000057 1 H19 H19 ? bmst000057 1 H20 H20 ? bmst000057 1 H21 H21 ? bmst000057 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 C3 ? bmst000057 1 2 covalent SING C1 C6 ? bmst000057 1 3 covalent SING C1 H14 ? bmst000057 1 4 covalent SING C1 H15 ? bmst000057 1 5 covalent SING C2 C4 ? bmst000057 1 6 covalent SING C2 C6 ? bmst000057 1 7 covalent SING C2 H16 ? bmst000057 1 8 covalent SING C2 H17 ? bmst000057 1 9 covalent SING C3 O7 ? bmst000057 1 10 covalent DOUB C3 O11 ? bmst000057 1 11 covalent SING C4 O8 ? bmst000057 1 12 covalent DOUB C4 O12 ? bmst000057 1 13 covalent SING C5 C6 ? bmst000057 1 14 covalent SING C5 O9 ? bmst000057 1 15 covalent DOUB C5 O13 ? bmst000057 1 16 covalent SING C6 O10 ? bmst000057 1 17 covalent SING O7 H18 ? bmst000057 1 18 covalent SING O8 H19 ? bmst000057 1 19 covalent SING O9 H20 ? bmst000057 1 20 covalent SING O10 H21 ? bmst000057 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 149469 sid ? citrate ? 'matching entry' ? bmst000057 1 no PubChem 311 cid ? citrate ? 'matching entry' ? bmst000057 1 no PubChem 3458 sid ? citrate ? 'matching entry' ? bmst000057 1 no KEGG C00158 'compound ID' ? citrate ? 'matching entry' ? bmst000057 1 no 'CAS Registry' 12262-73-6 'registry number' ? citrate ? 'matching entry' ? bmst000057 1 no 'CAS Registry' 245654-34-6 'registry number' ? citrate ? 'matching entry' ? bmst000057 1 no 'CAS Registry' 43136-35-2 'registry number' ? citrate ? 'matching entry' ? bmst000057 1 no 'CAS Registry' 77-92-9 'registry number' ? citrate ? 'matching entry' ? bmst000057 1 no CHEBI 30769 ? ? citrate ? 'matching entry' ? bmst000057 1 no 'FEMA Number' 2306 ? ? citrate ? 'matching entry' ? bmst000057 1 no EINECS 201-069-1 ? ? citrate ? 'matching entry' ? bmst000057 1 no 'Beilstein Handbook Reference' 4-03-00-01272 ? ? citrate ? 'matching entry' ? bmst000057 1 no HSDB 911 ? ? citrate ? 'matching entry' ? bmst000057 1 no NSC 30279 ? ? citrate ? 'matching entry' ? bmst000057 1 no CCRIS 3292 ? ? citrate ? 'matching entry' ? bmst000057 1 no 'FEMA No.' 2306 ? ? citrate ? 'matching entry' ? bmst000057 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 bmst000057 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000057 _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 bmst000057 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000057 1 'chemical shift calculation' bmst000057 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 bmst000057 _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 ? bmst000057 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000057 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000057 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000057 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 bmst000057 _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 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 bmst000057 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 bmst000057 _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_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 ? 39.533 ? citrate ? ? bmst000057 1 2 1 1 1 1 C2 C ? 37.308 ? citrate ? ? bmst000057 1 3 1 1 1 1 C3 C ? 176.465 ? citrate ? ? bmst000057 1 4 1 1 1 1 C4 C ? 183.128 ? citrate ? ? bmst000057 1 5 1 1 1 1 C5 C ? 182.676 ? citrate ? ? bmst000057 1 6 1 1 1 1 C6 C ? 79.063 ? citrate ? ? bmst000057 1 7 1 1 1 1 H14 H ? 4.127 ? citrate ? ? bmst000057 1 8 1 1 1 1 H15 H ? 3.292 ? citrate ? ? bmst000057 1 9 1 1 1 1 H16 H ? 4.262 ? citrate ? ? bmst000057 1 10 1 1 1 1 H17 H ? 5.557 ? citrate ? ? bmst000057 1 11 1 1 1 1 H18 H ? 6.778 ? citrate ? ? bmst000057 1 12 1 1 1 1 H19 H ? 6.864 ? citrate ? ? bmst000057 1 13 1 1 1 1 H20 H ? 6.665 ? citrate ? ? bmst000057 1 14 1 1 1 1 H21 H ? 4.851 ? citrate ? ? bmst000057 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 bmst000057 _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 bmst000057 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 1.680 -0.175 0.198 bmst000057 1 1 2 1 1 1 1 C2 1 1 C2 C -0.559 1.071 0.104 bmst000057 1 1 3 1 1 1 1 C3 1 1 C3 C 2.280 0.442 -1.053 bmst000057 1 1 4 1 1 1 1 C4 1 1 C4 C -2.054 0.930 -0.035 bmst000057 1 1 5 1 1 1 1 C5 1 1 C5 C -0.294 -1.052 1.400 bmst000057 1 1 6 1 1 1 1 C6 1 1 C6 C 0.142 -0.305 0.118 bmst000057 1 1 7 1 1 1 1 O7 1 1 O7 O 3.267 -0.327 -1.560 bmst000057 1 1 8 1 1 1 1 O8 1 1 O8 O -2.706 2.077 0.223 bmst000057 1 1 9 1 1 1 1 O9 1 1 O9 O -0.370 -2.386 1.229 bmst000057 1 1 10 1 1 1 1 O10 1 1 O10 O -0.125 -1.045 -1.051 bmst000057 1 1 11 1 1 1 1 O11 1 1 O11 O 1.963 1.504 -1.544 bmst000057 1 1 12 1 1 1 1 O12 1 1 O12 O -2.639 -0.091 -0.360 bmst000057 1 1 13 1 1 1 1 O13 1 1 O13 O -0.506 -0.505 2.462 bmst000057 1 1 14 1 1 1 1 H14 1 1 H14 H 2.109 -1.169 0.345 bmst000057 1 1 15 1 1 1 1 H15 1 1 H15 H 1.951 0.452 1.055 bmst000057 1 1 16 1 1 1 1 H16 1 1 H16 H -0.343 1.632 1.017 bmst000057 1 1 17 1 1 1 1 H17 1 1 H17 H -0.176 1.655 -0.739 bmst000057 1 1 18 1 1 1 1 H18 1 1 H18 H 3.601 0.144 -2.348 bmst000057 1 1 19 1 1 1 1 H19 1 1 H19 H -3.656 1.895 0.087 bmst000057 1 1 20 1 1 1 1 H20 1 1 H20 H -0.629 -2.752 2.096 bmst000057 1 1 21 1 1 1 1 H21 1 1 H21 H -1.096 -1.137 -1.097 bmst000057 1 stop_ save_