data_bmst000296 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000296 _Entry.Title alpha_D_glucose_1_6_bisphosphate _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 alpha_D_glucose_1_6_bisphosphate 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. ? bmst000296 2 John Markley L. ? bmst000296 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 bmst000296 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000296 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000296 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' bmst000296 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000296 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000296 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000296 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000296 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000296 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 . . alpha_D_glucose_1_6_bisphosphate_3929_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000296 2 . . alpha_D_glucose_1_6_bisphosphate_3929.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000296 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000296 _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. ? bmst000296 1 2 T. Barrett T. ? ? bmst000296 1 3 D. Benson D. A. ? bmst000296 1 4 S. Bryant S. H. ? bmst000296 1 5 K. Canese K. ? ? bmst000296 1 6 V. Chetvenin V. ? ? bmst000296 1 7 D. Church D. M. ? bmst000296 1 8 M. DiCuccio M. ? ? bmst000296 1 9 R. Edgar R. ? ? bmst000296 1 10 S. Federhen S. ? ? bmst000296 1 11 L. Geer L. Y. ? bmst000296 1 12 W. Helmberg W. ? ? bmst000296 1 13 Y. Kapustin Y. ? ? bmst000296 1 14 D. Kenton D. L. ? bmst000296 1 15 O. Khovayko O. ? ? bmst000296 1 16 D. Lipman D. J. ? bmst000296 1 17 T. Madden T. L. ? bmst000296 1 18 D. Maglott D. R. ? bmst000296 1 19 J. Ostell J. ? ? bmst000296 1 20 K. Pruitt K. D. ? bmst000296 1 21 G. Schuler G. D. ? bmst000296 1 22 L. Schriml L. M. ? bmst000296 1 23 E. Sequeira E. ? ? bmst000296 1 24 S. Sherry S. T. ? bmst000296 1 25 K. Sirotkin K. ? ? bmst000296 1 26 A. Souvorov A. ? ? bmst000296 1 27 G. Starchenko G. ? ? bmst000296 1 28 T. Suzek T. O. ? bmst000296 1 29 R. Tatusov R. ? ? bmst000296 1 30 T. Tatusova T. A. ? bmst000296 1 31 L. Bagner L. ? ? bmst000296 1 32 E. Yaschenko E. ? ? bmst000296 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000296 _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 $alpha_D_glucose_1_6_bisphosphate yes native no no ? ? ? bmst000296 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha_D_glucose_1_6_bisphosphate _Entity.Sf_category entity _Entity.Sf_framecode alpha_D_glucose_1_6_bisphosphate _Entity.Entry_ID bmst000296 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'alpha-D-Glucose 1,6-bisphosphate' _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 bmst000296 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 bmst000296 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'alpha-D-Glucose 1,6-bisphosphate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1/f/h10-11,13-14H ; _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 H14 O12 P2' _Chem_comp.Formula_weight 340.1156820000 _Chem_comp.Formula_mono_iso_wt_nat 339.996048935 _Chem_comp.Formula_mono_iso_wt_13C 346.016177961 _Chem_comp.Formula_mono_iso_wt_15N 339.996048935 _Chem_comp.Formula_mono_iso_wt_13C_15N 346.016177961 _Chem_comp.Image_file_name bmst000296.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000296.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 'alpha-D-Glucopyranose, 1,6-bis(dihydrogen phosphate)' synonym bmst000296 1 'D-Glucose 1,6-biphosphate' synonym bmst000296 1 Glucose-1,6-bisphosphate synonym bmst000296 1 'alpha-D-Glucose 1,6-bis(dihydrogen phosphate)' synonym bmst000296 1 'D-Glucose 1,6-bisphosphate' synonym bmst000296 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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonooxy-oxan-2-yl]methoxyphosphonic acid' IUPAC bmst000296 1 '[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonooxy-tetrahydropyran-2-yl]methoxyphosphonic acid' IUPAC_TRADITIONAL bmst000296 1 '[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonooxy-tetrahydropyran-2-yl]methoxyphosphonic acid' IUPAC_CAS bmst000296 1 '[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonooxy-tetrahydropyran-2-yl]methoxyphosphonic acid' IUPAC_OPENEYE bmst000296 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O bmst000296 1 Canonical C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O bmst000296 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 ? ? ? ? 6.3301 -0.2965 0.906 -0.448 0.815 1 bmst000296 1 C2 C ? ? ? ? 6.3301 -1.2965 2.377 -0.395 1.252 2 bmst000296 1 C3 C ? ? ? ? 5.4641 -1.7965 3.212 0.178 0.081 3 bmst000296 1 C4 C ? ? ? ? 4.5981 -1.2965 2.643 1.528 -0.380 4 bmst000296 1 C5 C ? ? ? ? 4.5981 -0.2965 1.127 1.460 -0.658 5 bmst000296 1 C6 C ? ? ? ? 3.7321 0.2035 0.756 0.876 -2.026 6 bmst000296 1 O7 O ? ? ? ? 7.1962 0.2035 0.121 -0.849 1.917 7 bmst000296 1 O8 O ? ? ? ? 7.1962 -1.7965 2.585 0.326 2.440 8 bmst000296 1 O9 O ? ? ? ? 5.4641 -2.7965 3.179 -0.666 -1.068 9 bmst000296 1 O10 O ? ? ? ? 3.7321 -1.7965 2.921 2.443 0.687 10 bmst000296 1 O11 O ? ? ? ? 5.4641 0.2035 0.424 0.834 0.420 11 bmst000296 1 O12 O ? ? ? ? 3.7321 1.2035 -0.599 1.237 -2.358 12 bmst000296 1 P13 P ? ? ? ? 2.8660 1.7035 -1.844 0.314 -1.943 13 bmst000296 1 O14 O ? ? ? ? 2.0000 2.2035 -2.681 1.019 -0.801 14 bmst000296 1 O15 O ? ? ? ? 2.3660 0.8375 -1.439 -1.102 -1.669 15 bmst000296 1 O16 O ? ? ? ? 3.3660 2.5695 -2.761 0.550 -3.241 16 bmst000296 1 P17 P ? ? ? ? 7.1962 1.2035 -1.414 -1.315 1.705 17 bmst000296 1 O18 O ? ? ? ? 7.1962 2.2035 -1.639 -2.113 3.072 18 bmst000296 1 O19 O ? ? ? ? 8.1962 1.2035 -1.393 -2.434 0.584 19 bmst000296 1 O20 O ? ? ? ? 6.1962 1.2035 -2.403 -0.209 1.500 20 bmst000296 1 H21 H ? ? ? ? 6.8671 -0.6065 0.789 -1.165 -0.006 21 bmst000296 1 H22 H ? ? ? ? 6.8671 -0.9865 2.696 -1.427 1.453 22 bmst000296 1 H23 H ? ? ? ? 6.0010 -2.1065 4.238 0.340 0.436 23 bmst000296 1 H24 H ? ? ? ? 4.5981 -1.9165 3.169 1.837 -1.294 24 bmst000296 1 H25 H ? ? ? ? 4.5981 0.3235 0.740 2.488 -0.658 25 bmst000296 1 H26 H ? ? ? ? 3.1215 0.3112 1.375 1.331 -2.804 26 bmst000296 1 H27 H ? ? ? ? 3.5200 -0.3791 0.882 -0.206 -2.071 27 bmst000296 1 H28 H ? ? ? ? 7.1962 -2.4165 2.498 1.271 2.214 28 bmst000296 1 H29 H ? ? ? ? 4.9272 -3.1065 3.585 -1.515 -0.835 29 bmst000296 1 H30 H ? ? ? ? 3.1951 -1.4865 2.468 3.281 0.504 30 bmst000296 1 H31 H ? ? ? ? 2.0000 2.8235 -2.556 0.607 0.115 31 bmst000296 1 H32 H ? ? ? ? 3.0560 3.1065 -3.703 0.536 -3.002 32 bmst000296 1 H33 H ? ? ? ? 7.7331 2.5135 -2.463 -1.818 3.492 33 bmst000296 1 H34 H ? ? ? ? 8.5062 0.6666 -1.495 -2.033 -0.334 34 bmst000296 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 ? bmst000296 1 C2 C2 ? bmst000296 1 C3 C3 ? bmst000296 1 C4 C4 ? bmst000296 1 C5 C5 ? bmst000296 1 C6 C6 ? bmst000296 1 O7 O7 ? bmst000296 1 O8 O8 ? bmst000296 1 O9 O9 ? bmst000296 1 O10 O10 ? bmst000296 1 O11 O11 ? bmst000296 1 O12 O12 ? bmst000296 1 P13 P13 ? bmst000296 1 O14 O14 ? bmst000296 1 O15 O15 ? bmst000296 1 O16 O16 ? bmst000296 1 P17 P17 ? bmst000296 1 O18 O18 ? bmst000296 1 O19 O19 ? bmst000296 1 O20 O20 ? bmst000296 1 H21 H21 ? bmst000296 1 H22 H22 ? bmst000296 1 H23 H23 ? bmst000296 1 H24 H24 ? bmst000296 1 H25 H25 ? bmst000296 1 H26 H26 ? bmst000296 1 H27 H27 ? bmst000296 1 H28 H28 ? bmst000296 1 H29 H29 ? bmst000296 1 H30 H30 ? bmst000296 1 H31 H31 ? bmst000296 1 H32 H32 ? bmst000296 1 H33 H33 ? bmst000296 1 H34 H34 ? bmst000296 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 ? bmst000296 1 2 covalent SING C1 O7 ? bmst000296 1 3 covalent SING C1 O11 ? bmst000296 1 4 covalent SING C1 H21 ? bmst000296 1 5 covalent SING C2 C3 ? bmst000296 1 6 covalent SING C2 O8 ? bmst000296 1 7 covalent SING C2 H22 ? bmst000296 1 8 covalent SING C3 C4 ? bmst000296 1 9 covalent SING C3 O9 ? bmst000296 1 10 covalent SING C3 H23 ? bmst000296 1 11 covalent SING C4 C5 ? bmst000296 1 12 covalent SING C4 O10 ? bmst000296 1 13 covalent SING C4 H24 ? bmst000296 1 14 covalent SING C5 C6 ? bmst000296 1 15 covalent SING C5 O11 ? bmst000296 1 16 covalent SING C5 H25 ? bmst000296 1 17 covalent SING C6 O12 ? bmst000296 1 18 covalent SING C6 H26 ? bmst000296 1 19 covalent SING C6 H27 ? bmst000296 1 20 covalent SING O7 P17 ? bmst000296 1 21 covalent SING O8 H28 ? bmst000296 1 22 covalent SING O9 H29 ? bmst000296 1 23 covalent SING O10 H30 ? bmst000296 1 24 covalent SING O12 P13 ? bmst000296 1 25 covalent SING P13 O14 ? bmst000296 1 26 covalent DOUB P13 O15 ? bmst000296 1 27 covalent SING P13 O16 ? bmst000296 1 28 covalent SING O14 H31 ? bmst000296 1 29 covalent SING O16 H32 ? bmst000296 1 30 covalent SING P17 O18 ? bmst000296 1 31 covalent SING P17 O19 ? bmst000296 1 32 covalent DOUB P17 O20 ? bmst000296 1 33 covalent SING O18 H33 ? bmst000296 1 34 covalent SING O19 H34 ? bmst000296 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 659324 sid ? 'alpha-D-Glucose 1,6-bisphosphate' ? 'matching entry' ? bmst000296 1 no PubChem 82400 cid ? 'alpha-D-Glucose 1,6-bisphosphate' ? 'matching entry' ? bmst000296 1 no PubChem 3929 sid ? 'alpha-D-Glucose 1,6-bisphosphate' ? 'matching entry' ? bmst000296 1 no KEGG C00660 'compound ID' ? 'alpha-D-Glucose 1,6-bisphosphate' ? 'matching entry' ? bmst000296 1 no 'CAS Registry' 10139-18-1 'registry number' ? 'alpha-D-Glucose 1,6-bisphosphate' ? 'matching entry' ? bmst000296 1 no 'CAS Registry' 28472-37-9 'registry number' ? 'alpha-D-Glucose 1,6-bisphosphate' ? 'matching entry' ? bmst000296 1 no 'CAS Registry' 29315-85-3 'registry number' ? 'alpha-D-Glucose 1,6-bisphosphate' ? 'matching entry' ? bmst000296 1 no CHEBI 17680 ? ? 'alpha-D-Glucose 1,6-bisphosphate' ? 'matching entry' ? bmst000296 1 no EINECS 233-395-5 ? ? 'alpha-D-Glucose 1,6-bisphosphate' ? 'matching entry' ? bmst000296 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 bmst000296 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000296 _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 bmst000296 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000296 1 'chemical shift calculation' bmst000296 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 bmst000296 _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 ? bmst000296 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000296 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000296 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000296 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 bmst000296 _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 bmst000296 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 bmst000296 _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 ? 92.994 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 2 1 1 1 1 C2 C ? 70.447 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 3 1 1 1 1 C3 C ? 71.021 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 4 1 1 1 1 C4 C ? 68.992 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 5 1 1 1 1 C5 C ? 84.756 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 6 1 1 1 1 C6 C ? 63.291 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 7 1 1 1 1 P13 P ? 5.764 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 8 1 1 1 1 P17 P ? 11.226 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 9 1 1 1 1 H21 H ? 6.247 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 10 1 1 1 1 H22 H ? 4.288 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 11 1 1 1 1 H23 H ? 5.011 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 12 1 1 1 1 H24 H ? 4.626 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 13 1 1 1 1 H25 H ? 4.986 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 14 1 1 1 1 H26 H ? 4.843 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 15 1 1 1 1 H27 H ? 6.134 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 16 1 1 1 1 H28 H ? 3.580 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 17 1 1 1 1 H29 H ? 0.458 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 18 1 1 1 1 H30 H ? 0.671 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 19 1 1 1 1 H31 H ? 11.616 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 20 1 1 1 1 H32 H ? 3.881 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 21 1 1 1 1 H33 H ? 3.916 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 1 22 1 1 1 1 H34 H ? 10.831 ? alpha_D_glucose_1_6_bisphosphate ? ? bmst000296 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 bmst000296 _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 bmst000296 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 0.906 -0.448 0.815 bmst000296 1 1 2 1 1 1 1 C2 1 1 C2 C 2.377 -0.395 1.252 bmst000296 1 1 3 1 1 1 1 C3 1 1 C3 C 3.212 0.178 0.081 bmst000296 1 1 4 1 1 1 1 C4 1 1 C4 C 2.643 1.528 -0.380 bmst000296 1 1 5 1 1 1 1 C5 1 1 C5 C 1.127 1.460 -0.658 bmst000296 1 1 6 1 1 1 1 C6 1 1 C6 C 0.756 0.876 -2.026 bmst000296 1 1 7 1 1 1 1 O7 1 1 O7 O 0.121 -0.849 1.917 bmst000296 1 1 8 1 1 1 1 O8 1 1 O8 O 2.585 0.326 2.440 bmst000296 1 1 9 1 1 1 1 O9 1 1 O9 O 3.179 -0.666 -1.068 bmst000296 1 1 10 1 1 1 1 O10 1 1 O10 O 2.921 2.443 0.687 bmst000296 1 1 11 1 1 1 1 O11 1 1 O11 O 0.424 0.834 0.420 bmst000296 1 1 12 1 1 1 1 O12 1 1 O12 O -0.599 1.237 -2.358 bmst000296 1 1 13 1 1 1 1 P13 1 1 P13 P -1.844 0.314 -1.943 bmst000296 1 1 14 1 1 1 1 O14 1 1 O14 O -2.681 1.019 -0.801 bmst000296 1 1 15 1 1 1 1 O15 1 1 O15 O -1.439 -1.102 -1.669 bmst000296 1 1 16 1 1 1 1 O16 1 1 O16 O -2.761 0.550 -3.241 bmst000296 1 1 17 1 1 1 1 P17 1 1 P17 P -1.414 -1.315 1.705 bmst000296 1 1 18 1 1 1 1 O18 1 1 O18 O -1.639 -2.113 3.072 bmst000296 1 1 19 1 1 1 1 O19 1 1 O19 O -1.393 -2.434 0.584 bmst000296 1 1 20 1 1 1 1 O20 1 1 O20 O -2.403 -0.209 1.500 bmst000296 1 1 21 1 1 1 1 H21 1 1 H21 H 0.789 -1.165 -0.006 bmst000296 1 1 22 1 1 1 1 H22 1 1 H22 H 2.696 -1.427 1.453 bmst000296 1 1 23 1 1 1 1 H23 1 1 H23 H 4.238 0.340 0.436 bmst000296 1 1 24 1 1 1 1 H24 1 1 H24 H 3.169 1.837 -1.294 bmst000296 1 1 25 1 1 1 1 H25 1 1 H25 H 0.740 2.488 -0.658 bmst000296 1 1 26 1 1 1 1 H26 1 1 H26 H 1.375 1.331 -2.804 bmst000296 1 1 27 1 1 1 1 H27 1 1 H27 H 0.882 -0.206 -2.071 bmst000296 1 1 28 1 1 1 1 H28 1 1 H28 H 2.498 1.271 2.214 bmst000296 1 1 29 1 1 1 1 H29 1 1 H29 H 3.585 -1.515 -0.835 bmst000296 1 1 30 1 1 1 1 H30 1 1 H30 H 2.468 3.281 0.504 bmst000296 1 1 31 1 1 1 1 H31 1 1 H31 H -2.556 0.607 0.115 bmst000296 1 1 32 1 1 1 1 H32 1 1 H32 H -3.703 0.536 -3.002 bmst000296 1 1 33 1 1 1 1 H33 1 1 H33 H -2.463 -1.818 3.492 bmst000296 1 1 34 1 1 1 1 H34 1 1 H34 H -1.495 -2.033 -0.334 bmst000296 1 stop_ save_