data_bmst000019 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000019 _Entry.Title alpha_lactose _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 lactose 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. ? bmst000019 2 John Markley L. ? bmst000019 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 bmst000019 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000019 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000019 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' bmst000019 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000019 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000019 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000019 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000019 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000019 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_lactose_3542_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000019 2 . . alpha_lactose_3542.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000019 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000019 _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. ? bmst000019 1 2 T. Barrett T. ? ? bmst000019 1 3 D. Benson D. A. ? bmst000019 1 4 S. Bryant S. H. ? bmst000019 1 5 K. Canese K. ? ? bmst000019 1 6 V. Chetvenin V. ? ? bmst000019 1 7 D. Church D. M. ? bmst000019 1 8 M. DiCuccio M. ? ? bmst000019 1 9 R. Edgar R. ? ? bmst000019 1 10 S. Federhen S. ? ? bmst000019 1 11 L. Geer L. Y. ? bmst000019 1 12 W. Helmberg W. ? ? bmst000019 1 13 Y. Kapustin Y. ? ? bmst000019 1 14 D. Kenton D. L. ? bmst000019 1 15 O. Khovayko O. ? ? bmst000019 1 16 D. Lipman D. J. ? bmst000019 1 17 T. Madden T. L. ? bmst000019 1 18 D. Maglott D. R. ? bmst000019 1 19 J. Ostell J. ? ? bmst000019 1 20 K. Pruitt K. D. ? bmst000019 1 21 G. Schuler G. D. ? bmst000019 1 22 L. Schriml L. M. ? bmst000019 1 23 E. Sequeira E. ? ? bmst000019 1 24 S. Sherry S. T. ? bmst000019 1 25 K. Sirotkin K. ? ? bmst000019 1 26 A. Souvorov A. ? ? bmst000019 1 27 G. Starchenko G. ? ? bmst000019 1 28 T. Suzek T. O. ? bmst000019 1 29 R. Tatusov R. ? ? bmst000019 1 30 T. Tatusova T. A. ? bmst000019 1 31 L. Bagner L. ? ? bmst000019 1 32 E. Yaschenko E. ? ? bmst000019 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000019 _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_lactose yes native no no ? ? ? bmst000019 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha_lactose _Entity.Sf_category entity _Entity.Sf_framecode alpha_lactose _Entity.Entry_ID bmst000019 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name alpha-lactose _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 bmst000019 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 bmst000019 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name alpha-lactose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 ; _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 'C12 H22 O11' _Chem_comp.Formula_weight 342.2964800000 _Chem_comp.Formula_mono_iso_wt_nat 342.116211549 _Chem_comp.Formula_mono_iso_wt_13C 354.156469603 _Chem_comp.Formula_mono_iso_wt_15N 342.116211549 _Chem_comp.Formula_mono_iso_wt_13C_15N 354.156469603 _Chem_comp.Image_file_name bmst000019.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000019.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 1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose synonym bmst000019 1 63-42-3 synonym bmst000019 1 'Milk sugar' synonym bmst000019 1 alpha-Lactose synonym bmst000019 1 Lactose synonym bmst000019 1 'alpha-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-' synonym bmst000019 1 4-O-beta-D-Galactopyranosyl-alpha-D-glucopyranose synonym bmst000019 1 'Anhydrous lactose' synonym bmst000019 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,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol ; IUPAC bmst000019 1 ; (2R,3S,4S,5R,6S)-2-methylol-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmst000019 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmst000019 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmst000019 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)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O bmst000019 1 Canonical C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O bmst000019 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 ? ? ? ? 6.0010 -1.0000 0.700 0.350 0.732 1 bmst000019 1 C2 C ? ? ? ? 6.0010 -2.0000 2.135 0.058 1.194 2 bmst000019 1 C3 C ? ? ? ? 5.1350 -2.5000 2.548 1.080 2.247 3 bmst000019 1 C4 C ? ? ? ? 4.2690 -2.0000 2.267 2.520 1.765 4 bmst000019 1 C5 C ? ? ? ? 4.2690 -1.0000 0.844 2.646 1.204 5 bmst000019 1 C6 C ? ? ? ? 3.4030 -0.5000 0.579 3.994 0.545 6 bmst000019 1 O7 O ? ? ? ? 6.8671 -0.5000 0.400 -0.584 -0.262 7 bmst000019 1 O8 O ? ? ? ? 6.8671 -2.5000 2.216 -1.242 1.762 8 bmst000019 1 O9 O ? ? ? ? 5.1350 -3.5000 3.955 0.929 2.478 9 bmst000019 1 O10 O ? ? ? ? 3.4030 -2.5000 3.202 2.865 0.757 10 bmst000019 1 O11 O ? ? ? ? 5.1350 -0.5000 0.583 1.654 0.215 11 bmst000019 1 O12 O ? ? ? ? 2.5369 -1.0000 0.629 4.984 1.570 12 bmst000019 1 C13 C ? ? ? ? 6.8671 2.5000 -2.875 -2.449 -2.058 13 bmst000019 1 C14 C ? ? ? ? 7.7331 2.0000 -2.620 -0.995 -2.472 14 bmst000019 1 C15 C ? ? ? ? 7.7331 1.0000 -1.223 -0.526 -2.052 15 bmst000019 1 C16 C ? ? ? ? 6.8671 0.5000 -0.986 -0.796 -0.565 16 bmst000019 1 C17 C ? ? ? ? 6.0010 1.0000 -1.337 -2.261 -0.232 17 bmst000019 1 C18 C ? ? ? ? 5.1350 0.5000 -1.272 -2.583 1.252 18 bmst000019 1 O19 O ? ? ? ? 6.8671 3.5000 -2.042 -3.293 -2.810 19 bmst000019 1 O20 O ? ? ? ? 8.5991 2.5000 -2.701 -0.764 -3.875 20 bmst000019 1 O21 O ? ? ? ? 8.5991 0.5000 -1.092 0.860 -2.304 21 bmst000019 1 O22 O ? ? ? ? 6.0010 2.0000 -2.672 -2.571 -0.663 22 bmst000019 1 O23 O ? ? ? ? 4.2690 1.0000 -1.337 -3.998 1.392 23 bmst000019 1 H24 H ? ? ? ? 6.5380 -1.3100 0.011 0.234 1.592 24 bmst000019 1 H25 H ? ? ? ? 6.5380 -1.6900 2.792 0.162 0.321 25 bmst000019 1 H26 H ? ? ? ? 5.6719 -2.8100 1.984 0.871 3.167 26 bmst000019 1 H27 H ? ? ? ? 4.2690 -2.6200 2.351 3.209 2.621 27 bmst000019 1 H28 H ? ? ? ? 4.2690 -0.3800 0.140 2.528 2.048 28 bmst000019 1 H29 H ? ? ? ? 3.8015 -0.0251 -0.410 3.957 0.065 29 bmst000019 1 H30 H ? ? ? ? 3.0044 -0.0251 1.337 4.162 -0.228 30 bmst000019 1 H31 H ? ? ? ? 6.8671 -3.1200 1.998 -1.857 1.043 31 bmst000019 1 H32 H ? ? ? ? 4.5981 -3.8100 4.155 1.293 3.354 32 bmst000019 1 H33 H ? ? ? ? 3.4030 -3.1200 4.034 2.438 1.030 33 bmst000019 1 H34 H ? ? ? ? 2.0000 -0.6900 0.811 5.836 1.150 34 bmst000019 1 H35 H ? ? ? ? 7.4040 2.8100 -3.934 -2.714 -2.196 35 bmst000019 1 H36 H ? ? ? ? 7.7331 2.6200 -3.355 -0.377 -1.935 36 bmst000019 1 H37 H ? ? ? ? 7.7331 0.3800 -0.480 -1.102 -2.624 37 bmst000019 1 H38 H ? ? ? ? 6.3301 0.1900 -1.606 -0.107 0.023 38 bmst000019 1 H39 H ? ? ? ? 5.4641 1.3100 -0.622 -2.909 -0.755 39 bmst000019 1 H40 H ? ? ? ? 4.7365 0.0251 -2.114 -2.086 1.760 40 bmst000019 1 H41 H ? ? ? ? 5.5335 0.0251 -0.334 -2.188 1.664 41 bmst000019 1 H42 H ? ? ? ? 6.3301 3.8100 -2.194 -4.198 -2.488 42 bmst000019 1 H43 H ? ? ? ? 8.5991 3.1200 -3.623 -0.865 -4.154 43 bmst000019 1 H44 H ? ? ? ? 9.1360 0.8100 -1.340 0.974 -3.237 44 bmst000019 1 H45 H ? ? ? ? 4.2690 1.6200 -1.295 -4.201 2.339 45 bmst000019 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 ? bmst000019 1 C2 C2 ? bmst000019 1 C3 C3 ? bmst000019 1 C4 C4 ? bmst000019 1 C5 C5 ? bmst000019 1 C6 C6 ? bmst000019 1 O7 O7 ? bmst000019 1 O8 O8 ? bmst000019 1 O9 O9 ? bmst000019 1 O10 O10 ? bmst000019 1 O11 O11 ? bmst000019 1 O12 O12 ? bmst000019 1 C13 C13 ? bmst000019 1 C14 C14 ? bmst000019 1 C15 C15 ? bmst000019 1 C16 C16 ? bmst000019 1 C17 C17 ? bmst000019 1 C18 C18 ? bmst000019 1 O19 O19 ? bmst000019 1 O20 O20 ? bmst000019 1 O21 O21 ? bmst000019 1 O22 O22 ? bmst000019 1 O23 O23 ? bmst000019 1 H24 H24 ? bmst000019 1 H25 H25 ? bmst000019 1 H26 H26 ? bmst000019 1 H27 H27 ? bmst000019 1 H28 H28 ? bmst000019 1 H29 H29 ? bmst000019 1 H30 H30 ? bmst000019 1 H31 H31 ? bmst000019 1 H32 H32 ? bmst000019 1 H33 H33 ? bmst000019 1 H34 H34 ? bmst000019 1 H35 H35 ? bmst000019 1 H36 H36 ? bmst000019 1 H37 H37 ? bmst000019 1 H38 H38 ? bmst000019 1 H39 H39 ? bmst000019 1 H40 H40 ? bmst000019 1 H41 H41 ? bmst000019 1 H42 H42 ? bmst000019 1 H43 H43 ? bmst000019 1 H44 H44 ? bmst000019 1 H45 H45 ? bmst000019 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 ? bmst000019 1 2 covalent SING C1 O7 ? bmst000019 1 3 covalent SING C1 O11 ? bmst000019 1 4 covalent SING C1 H24 ? bmst000019 1 5 covalent SING C2 C3 ? bmst000019 1 6 covalent SING C2 O8 ? bmst000019 1 7 covalent SING C2 H25 ? bmst000019 1 8 covalent SING C3 C4 ? bmst000019 1 9 covalent SING C3 O9 ? bmst000019 1 10 covalent SING C3 H26 ? bmst000019 1 11 covalent SING C4 C5 ? bmst000019 1 12 covalent SING C4 O10 ? bmst000019 1 13 covalent SING C4 H27 ? bmst000019 1 14 covalent SING C5 C6 ? bmst000019 1 15 covalent SING C5 O11 ? bmst000019 1 16 covalent SING C5 H28 ? bmst000019 1 17 covalent SING C6 O12 ? bmst000019 1 18 covalent SING C6 H29 ? bmst000019 1 19 covalent SING C6 H30 ? bmst000019 1 20 covalent SING O7 C16 ? bmst000019 1 21 covalent SING O8 H31 ? bmst000019 1 22 covalent SING O9 H32 ? bmst000019 1 23 covalent SING O10 H33 ? bmst000019 1 24 covalent SING O12 H34 ? bmst000019 1 25 covalent SING C13 C14 ? bmst000019 1 26 covalent SING C13 O19 ? bmst000019 1 27 covalent SING C13 O22 ? bmst000019 1 28 covalent SING C13 H35 ? bmst000019 1 29 covalent SING C14 C15 ? bmst000019 1 30 covalent SING C14 O20 ? bmst000019 1 31 covalent SING C14 H36 ? bmst000019 1 32 covalent SING C15 C16 ? bmst000019 1 33 covalent SING C15 O21 ? bmst000019 1 34 covalent SING C15 H37 ? bmst000019 1 35 covalent SING C16 C17 ? bmst000019 1 36 covalent SING C16 H38 ? bmst000019 1 37 covalent SING C17 C18 ? bmst000019 1 38 covalent SING C17 O22 ? bmst000019 1 39 covalent SING C17 H39 ? bmst000019 1 40 covalent SING C18 O23 ? bmst000019 1 41 covalent SING C18 H40 ? bmst000019 1 42 covalent SING C18 H41 ? bmst000019 1 43 covalent SING O19 H42 ? bmst000019 1 44 covalent SING O20 H43 ? bmst000019 1 45 covalent SING O21 H44 ? bmst000019 1 46 covalent SING O23 H45 ? bmst000019 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 661460 sid ? alpha-lactose ? 'matching entry' ? bmst000019 1 no PubChem 84571 cid ? alpha-lactose ? 'matching entry' ? bmst000019 1 no PubChem 3542 sid ? alpha-lactose ? 'matching entry' ? bmst000019 1 no KEGG C00243 'compound ID' ? alpha-lactose ? 'matching entry' ? bmst000019 1 no 'CAS Registry' 14641-93-1 'registry number' ? alpha-lactose ? 'matching entry' ? bmst000019 1 no CHEBI 17716 ? ? alpha-lactose ? 'matching entry' ? bmst000019 1 no EINECS 238-691-8 ? ? alpha-lactose ? 'matching entry' ? bmst000019 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 bmst000019 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000019 _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 bmst000019 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000019 1 'chemical shift calculation' bmst000019 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 bmst000019 _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 ? bmst000019 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000019 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000019 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000019 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 bmst000019 _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 bmst000019 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 bmst000019 _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 ? 109.679 ? alpha_lactose ? ? bmst000019 1 2 1 1 1 1 C2 C ? 70.915 ? alpha_lactose ? ? bmst000019 1 3 1 1 1 1 C3 C ? 75.006 ? alpha_lactose ? ? bmst000019 1 4 1 1 1 1 C4 C ? 66.000 ? alpha_lactose ? ? bmst000019 1 5 1 1 1 1 C5 C ? 75.072 ? alpha_lactose ? ? bmst000019 1 6 1 1 1 1 C6 C ? 61.968 ? alpha_lactose ? ? bmst000019 1 7 1 1 1 1 C13 C ? 95.004 ? alpha_lactose ? ? bmst000019 1 8 1 1 1 1 C14 C ? 76.217 ? alpha_lactose ? ? bmst000019 1 9 1 1 1 1 C15 C ? 70.566 ? alpha_lactose ? ? bmst000019 1 10 1 1 1 1 C16 C ? 80.355 ? alpha_lactose ? ? bmst000019 1 11 1 1 1 1 C17 C ? 71.829 ? alpha_lactose ? ? bmst000019 1 12 1 1 1 1 C18 C ? 63.298 ? alpha_lactose ? ? bmst000019 1 13 1 1 1 1 H24 H ? 4.438 ? alpha_lactose ? ? bmst000019 1 14 1 1 1 1 H25 H ? 4.855 ? alpha_lactose ? ? bmst000019 1 15 1 1 1 1 H26 H ? 4.218 ? alpha_lactose ? ? bmst000019 1 16 1 1 1 1 H27 H ? 4.417 ? alpha_lactose ? ? bmst000019 1 17 1 1 1 1 H28 H ? 4.060 ? alpha_lactose ? ? bmst000019 1 18 1 1 1 1 H29 H ? 4.985 ? alpha_lactose ? ? bmst000019 1 19 1 1 1 1 H30 H ? 5.586 ? alpha_lactose ? ? bmst000019 1 20 1 1 1 1 H31 H ? 1.515 ? alpha_lactose ? ? bmst000019 1 21 1 1 1 1 H32 H ? 0.629 ? alpha_lactose ? ? bmst000019 1 22 1 1 1 1 H33 H ? 2.823 ? alpha_lactose ? ? bmst000019 1 23 1 1 1 1 H34 H ? 0.096 ? alpha_lactose ? ? bmst000019 1 24 1 1 1 1 H35 H ? 5.911 ? alpha_lactose ? ? bmst000019 1 25 1 1 1 1 H36 H ? 4.054 ? alpha_lactose ? ? bmst000019 1 26 1 1 1 1 H37 H ? 5.440 ? alpha_lactose ? ? bmst000019 1 27 1 1 1 1 H38 H ? 3.942 ? alpha_lactose ? ? bmst000019 1 28 1 1 1 1 H39 H ? 5.176 ? alpha_lactose ? ? bmst000019 1 29 1 1 1 1 H40 H ? 4.707 ? alpha_lactose ? ? bmst000019 1 30 1 1 1 1 H41 H ? 5.083 ? alpha_lactose ? ? bmst000019 1 31 1 1 1 1 H42 H ? 1.323 ? alpha_lactose ? ? bmst000019 1 32 1 1 1 1 H43 H ? 0.621 ? alpha_lactose ? ? bmst000019 1 33 1 1 1 1 H44 H ? 2.095 ? alpha_lactose ? ? bmst000019 1 34 1 1 1 1 H45 H ? -0.167 ? alpha_lactose ? ? bmst000019 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 bmst000019 _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 bmst000019 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 0.700 0.350 0.732 bmst000019 1 1 2 1 1 1 1 C2 1 1 C2 C 2.135 0.058 1.194 bmst000019 1 1 3 1 1 1 1 C3 1 1 C3 C 2.548 1.080 2.247 bmst000019 1 1 4 1 1 1 1 C4 1 1 C4 C 2.267 2.520 1.765 bmst000019 1 1 5 1 1 1 1 C5 1 1 C5 C 0.844 2.646 1.204 bmst000019 1 1 6 1 1 1 1 C6 1 1 C6 C 0.579 3.994 0.545 bmst000019 1 1 7 1 1 1 1 O7 1 1 O7 O 0.400 -0.584 -0.262 bmst000019 1 1 8 1 1 1 1 O8 1 1 O8 O 2.216 -1.242 1.762 bmst000019 1 1 9 1 1 1 1 O9 1 1 O9 O 3.955 0.929 2.478 bmst000019 1 1 10 1 1 1 1 O10 1 1 O10 O 3.202 2.865 0.757 bmst000019 1 1 11 1 1 1 1 O11 1 1 O11 O 0.583 1.654 0.215 bmst000019 1 1 12 1 1 1 1 O12 1 1 O12 O 0.629 4.984 1.570 bmst000019 1 1 13 1 1 1 1 C13 1 1 C13 C -2.875 -2.449 -2.058 bmst000019 1 1 14 1 1 1 1 C14 1 1 C14 C -2.620 -0.995 -2.472 bmst000019 1 1 15 1 1 1 1 C15 1 1 C15 C -1.223 -0.526 -2.052 bmst000019 1 1 16 1 1 1 1 C16 1 1 C16 C -0.986 -0.796 -0.565 bmst000019 1 1 17 1 1 1 1 C17 1 1 C17 C -1.337 -2.261 -0.232 bmst000019 1 1 18 1 1 1 1 C18 1 1 C18 C -1.272 -2.583 1.252 bmst000019 1 1 19 1 1 1 1 O19 1 1 O19 O -2.042 -3.293 -2.810 bmst000019 1 1 20 1 1 1 1 O20 1 1 O20 O -2.701 -0.764 -3.875 bmst000019 1 1 21 1 1 1 1 O21 1 1 O21 O -1.092 0.860 -2.304 bmst000019 1 1 22 1 1 1 1 O22 1 1 O22 O -2.672 -2.571 -0.663 bmst000019 1 1 23 1 1 1 1 O23 1 1 O23 O -1.337 -3.998 1.392 bmst000019 1 1 24 1 1 1 1 H24 1 1 H24 H 0.011 0.234 1.592 bmst000019 1 1 25 1 1 1 1 H25 1 1 H25 H 2.792 0.162 0.321 bmst000019 1 1 26 1 1 1 1 H26 1 1 H26 H 1.984 0.871 3.167 bmst000019 1 1 27 1 1 1 1 H27 1 1 H27 H 2.351 3.209 2.621 bmst000019 1 1 28 1 1 1 1 H28 1 1 H28 H 0.140 2.528 2.048 bmst000019 1 1 29 1 1 1 1 H29 1 1 H29 H -0.410 3.957 0.065 bmst000019 1 1 30 1 1 1 1 H30 1 1 H30 H 1.337 4.162 -0.228 bmst000019 1 1 31 1 1 1 1 H31 1 1 H31 H 1.998 -1.857 1.043 bmst000019 1 1 32 1 1 1 1 H32 1 1 H32 H 4.155 1.293 3.354 bmst000019 1 1 33 1 1 1 1 H33 1 1 H33 H 4.034 2.438 1.030 bmst000019 1 1 34 1 1 1 1 H34 1 1 H34 H 0.811 5.836 1.150 bmst000019 1 1 35 1 1 1 1 H35 1 1 H35 H -3.934 -2.714 -2.196 bmst000019 1 1 36 1 1 1 1 H36 1 1 H36 H -3.355 -0.377 -1.935 bmst000019 1 1 37 1 1 1 1 H37 1 1 H37 H -0.480 -1.102 -2.624 bmst000019 1 1 38 1 1 1 1 H38 1 1 H38 H -1.606 -0.107 0.023 bmst000019 1 1 39 1 1 1 1 H39 1 1 H39 H -0.622 -2.909 -0.755 bmst000019 1 1 40 1 1 1 1 H40 1 1 H40 H -2.114 -2.086 1.760 bmst000019 1 1 41 1 1 1 1 H41 1 1 H41 H -0.334 -2.188 1.664 bmst000019 1 1 42 1 1 1 1 H42 1 1 H42 H -2.194 -4.198 -2.488 bmst000019 1 1 43 1 1 1 1 H43 1 1 H43 H -3.623 -0.865 -4.154 bmst000019 1 1 44 1 1 1 1 H44 1 1 H44 H -1.340 0.974 -3.237 bmst000019 1 1 45 1 1 1 1 H45 1 1 H45 H -1.295 -4.201 2.339 bmst000019 1 stop_ save_