data_bmst000303 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000303 _Entry.Title biotin _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 biotin 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. ? bmst000303 2 John Markley L. ? bmst000303 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 bmst000303 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000303 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000303 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' bmst000303 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000303 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000303 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000303 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000303 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000303 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 . . biotin_3420_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000303 2 . . biotin_3420.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000303 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000303 _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. ? bmst000303 1 2 T. Barrett T. ? ? bmst000303 1 3 D. Benson D. A. ? bmst000303 1 4 S. Bryant S. H. ? bmst000303 1 5 K. Canese K. ? ? bmst000303 1 6 V. Chetvenin V. ? ? bmst000303 1 7 D. Church D. M. ? bmst000303 1 8 M. DiCuccio M. ? ? bmst000303 1 9 R. Edgar R. ? ? bmst000303 1 10 S. Federhen S. ? ? bmst000303 1 11 L. Geer L. Y. ? bmst000303 1 12 W. Helmberg W. ? ? bmst000303 1 13 Y. Kapustin Y. ? ? bmst000303 1 14 D. Kenton D. L. ? bmst000303 1 15 O. Khovayko O. ? ? bmst000303 1 16 D. Lipman D. J. ? bmst000303 1 17 T. Madden T. L. ? bmst000303 1 18 D. Maglott D. R. ? bmst000303 1 19 J. Ostell J. ? ? bmst000303 1 20 K. Pruitt K. D. ? bmst000303 1 21 G. Schuler G. D. ? bmst000303 1 22 L. Schriml L. M. ? bmst000303 1 23 E. Sequeira E. ? ? bmst000303 1 24 S. Sherry S. T. ? bmst000303 1 25 K. Sirotkin K. ? ? bmst000303 1 26 A. Souvorov A. ? ? bmst000303 1 27 G. Starchenko G. ? ? bmst000303 1 28 T. Suzek T. O. ? bmst000303 1 29 R. Tatusov R. ? ? bmst000303 1 30 T. Tatusova T. A. ? bmst000303 1 31 L. Bagner L. ? ? bmst000303 1 32 E. Yaschenko E. ? ? bmst000303 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000303 _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 $biotin yes native no no ? ? ? bmst000303 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_biotin _Entity.Sf_category entity _Entity.Sf_framecode biotin _Entity.Entry_ID bmst000303 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name (+)-Biotin _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 bmst000303 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 bmst000303 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name (+)-Biotin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1/f/h11-13H ; _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 'C10 H16 N2 O3 S' _Chem_comp.Formula_weight 244.3106400000 _Chem_comp.Formula_mono_iso_wt_nat 244.08816308 _Chem_comp.Formula_mono_iso_wt_13C 254.121711458 _Chem_comp.Formula_mono_iso_wt_15N 246.082232867 _Chem_comp.Formula_mono_iso_wt_13C_15N 254.121711458 _Chem_comp.Image_file_name bmst000303.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000303.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 D-Biotin synonym bmst000303 1 'Vitamin H' synonym bmst000303 1 58-85-5 synonym bmst000303 1 'Coenzyme R' synonym bmst000303 1 3H-Biotin synonym bmst000303 1 Biotin synonym bmst000303 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 '5-[(1R,5S,6S)-3-oxo-7-thia-2,4-diazabicyclo[3.3.0]oct-6-yl]pentanoic acid' IUPAC bmst000303 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 bmst000303 1 Canonical C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 bmst000303 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 ? ? ? ? 8.3741 2.3359 -2.190 4.607 1.158 1 bmst000303 1 O2 O ? ? ? ? 7.7062 3.0802 -2.449 5.329 2.095 2 bmst000303 1 O3 O ? ? ? ? 9.3526 2.5421 -1.872 5.094 -0.070 3 bmst000303 1 C4 C ? ? ? ? 8.0634 1.3854 -2.158 3.094 1.183 4 bmst000303 1 C5 C ? ? ? ? 7.0849 1.1792 -0.752 2.522 0.919 5 bmst000303 1 C6 C ? ? ? ? 6.7742 0.2287 -0.724 0.989 0.978 6 bmst000303 1 C7 C ? ? ? ? 5.7957 0.0225 0.677 0.417 0.708 7 bmst000303 1 C8 C ? ? ? ? 5.4851 -0.9281 0.755 -1.107 0.833 8 bmst000303 1 S9 S ? ? ? ? 6.0687 -1.7328 2.489 -1.712 0.643 9 bmst000303 1 C10 C ? ? ? ? 5.4851 -2.5375 1.869 -3.426 0.453 10 bmst000303 1 C11 C ? ? ? ? 4.5388 -2.2328 0.527 -3.359 -0.319 11 bmst000303 1 N12 N ? ? ? ? 3.5878 -2.5418 0.633 -3.534 -1.754 12 bmst000303 1 C13 C ? ? ? ? 3.0000 -1.7328 0.399 -2.381 -2.483 13 bmst000303 1 O14 O ? ? ? ? 2.0000 -1.7328 0.472 -2.250 -3.690 14 bmst000303 1 N15 N ? ? ? ? 3.5878 -0.9238 0.045 -1.406 -1.560 15 bmst000303 1 C16 C ? ? ? ? 4.5388 -1.2328 -0.072 -1.908 -0.203 16 bmst000303 1 H17 H ? ? ? ? 8.0840 0.7658 -2.853 2.723 0.419 17 bmst000303 1 H18 H ? ? ? ? 8.6772 1.2981 -2.529 2.781 2.163 18 bmst000303 1 H19 H ? ? ? ? 7.0643 1.7989 -0.402 2.864 -0.063 19 bmst000303 1 H20 H ? ? ? ? 6.4711 1.2665 -0.051 2.927 1.661 20 bmst000303 1 H21 H ? ? ? ? 6.7948 -0.3910 -1.074 0.656 1.966 21 bmst000303 1 H22 H ? ? ? ? 7.3880 0.1413 -1.445 0.590 0.250 22 bmst000303 1 H23 H ? ? ? ? 5.7752 0.6421 1.384 0.861 1.421 23 bmst000303 1 H24 H ? ? ? ? 5.1819 0.1098 1.019 0.709 -0.292 24 bmst000303 1 H25 H ? ? ? ? 6.0976 -0.8319 0.410 -1.404 1.833 25 bmst000303 1 H26 H ? ? ? ? 5.2340 -3.1044 1.712 -3.877 1.440 26 bmst000303 1 H27 H ? ? ? ? 6.0224 -2.8468 2.613 -4.025 -0.079 27 bmst000303 1 H28 H ? ? ? ? 4.5399 -3.0328 -0.161 -4.102 0.105 28 bmst000303 1 H29 H ? ? ? ? 3.3962 -3.1315 1.156 -4.284 -2.180 29 bmst000303 1 H30 H ? ? ? ? 3.3962 -0.3341 -0.508 -0.629 -1.892 30 bmst000303 1 H31 H ? ? ? ? 4.5399 -0.4328 -1.122 -1.945 0.120 31 bmst000303 1 H32 H ? ? ? ? 9.5452 3.1315 -1.903 6.066 0.010 32 bmst000303 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 ? bmst000303 1 O2 O2 ? bmst000303 1 O3 O3 ? bmst000303 1 C4 C4 ? bmst000303 1 C5 C5 ? bmst000303 1 C6 C6 ? bmst000303 1 C7 C7 ? bmst000303 1 C8 C8 ? bmst000303 1 S9 S9 ? bmst000303 1 C10 C10 ? bmst000303 1 C11 C11 ? bmst000303 1 N12 N12 ? bmst000303 1 C13 C13 ? bmst000303 1 O14 O14 ? bmst000303 1 N15 N15 ? bmst000303 1 C16 C16 ? bmst000303 1 H17 H17 ? bmst000303 1 H18 H18 ? bmst000303 1 H19 H19 ? bmst000303 1 H20 H20 ? bmst000303 1 H21 H21 ? bmst000303 1 H22 H22 ? bmst000303 1 H23 H23 ? bmst000303 1 H24 H24 ? bmst000303 1 H25 H25 ? bmst000303 1 H26 H26 ? bmst000303 1 H27 H27 ? bmst000303 1 H28 H28 ? bmst000303 1 H29 H29 ? bmst000303 1 H30 H30 ? bmst000303 1 H31 H31 ? bmst000303 1 H32 H32 ? bmst000303 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB C1 O2 ? bmst000303 1 2 covalent SING C1 O3 ? bmst000303 1 3 covalent SING C1 C4 ? bmst000303 1 4 covalent SING O3 H32 ? bmst000303 1 5 covalent SING C4 C5 ? bmst000303 1 6 covalent SING C4 H17 ? bmst000303 1 7 covalent SING C4 H18 ? bmst000303 1 8 covalent SING C5 C6 ? bmst000303 1 9 covalent SING C5 H19 ? bmst000303 1 10 covalent SING C5 H20 ? bmst000303 1 11 covalent SING C6 C7 ? bmst000303 1 12 covalent SING C6 H21 ? bmst000303 1 13 covalent SING C6 H22 ? bmst000303 1 14 covalent SING C8 C7 ? bmst000303 1 15 covalent SING C7 H23 ? bmst000303 1 16 covalent SING C7 H24 ? bmst000303 1 17 covalent SING C8 S9 ? bmst000303 1 18 covalent SING C8 C16 ? bmst000303 1 19 covalent SING C8 H25 ? bmst000303 1 20 covalent SING S9 C10 ? bmst000303 1 21 covalent SING C10 C11 ? bmst000303 1 22 covalent SING C10 H26 ? bmst000303 1 23 covalent SING C10 H27 ? bmst000303 1 24 covalent SING C11 N12 ? bmst000303 1 25 covalent SING C11 C16 ? bmst000303 1 26 covalent SING C11 H28 ? bmst000303 1 27 covalent SING N12 C13 ? bmst000303 1 28 covalent SING N12 H29 ? bmst000303 1 29 covalent DOUB C13 O14 ? bmst000303 1 30 covalent SING C13 N15 ? bmst000303 1 31 covalent SING N15 C16 ? bmst000303 1 32 covalent SING N15 H30 ? bmst000303 1 33 covalent SING C16 H31 ? bmst000303 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 749077 sid ? (+)-Biotin ? 'matching entry' ? bmst000303 1 no PubChem 171548 cid ? (+)-Biotin ? 'matching entry' ? bmst000303 1 no PubChem 3420 sid ? (+)-Biotin ? 'matching entry' ? bmst000303 1 no KEGG C00120 'compound ID' ? (+)-Biotin ? 'matching entry' ? bmst000303 1 no 'CAS Registry' 56846-45-8 'registry number' ? (+)-Biotin ? 'matching entry' ? bmst000303 1 no CHEBI 15956 ? ? (+)-Biotin ? 'matching entry' ? bmst000303 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 bmst000303 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000303 _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 bmst000303 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000303 1 'chemical shift calculation' bmst000303 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 bmst000303 _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 ? bmst000303 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000303 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000303 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000303 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 bmst000303 _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 bmst000303 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 bmst000303 _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 ? 175.840 ? biotin ? ? bmst000303 1 2 1 1 1 1 C4 C ? 33.972 ? biotin ? ? bmst000303 1 3 1 1 1 1 C5 C ? 25.697 ? biotin ? ? bmst000303 1 4 1 1 1 1 C6 C ? 28.004 ? biotin ? ? bmst000303 1 5 1 1 1 1 C7 C ? 26.164 ? biotin ? ? bmst000303 1 6 1 1 1 1 C8 C ? 57.151 ? biotin ? ? bmst000303 1 7 1 1 1 1 C10 C ? 40.405 ? biotin ? ? bmst000303 1 8 1 1 1 1 C11 C ? 59.757 ? biotin ? ? bmst000303 1 9 1 1 1 1 N12 N ? 94.113 ? biotin ? ? bmst000303 1 10 1 1 1 1 C13 C ? 155.826 ? biotin ? ? bmst000303 1 11 1 1 1 1 N15 N ? 82.134 ? biotin ? ? bmst000303 1 12 1 1 1 1 C16 C ? 60.035 ? biotin ? ? bmst000303 1 13 1 1 1 1 H17 H ? 3.445 ? biotin ? ? bmst000303 1 14 1 1 1 1 H18 H ? 2.950 ? biotin ? ? bmst000303 1 15 1 1 1 1 H19 H ? 2.908 ? biotin ? ? bmst000303 1 16 1 1 1 1 H20 H ? 2.604 ? biotin ? ? bmst000303 1 17 1 1 1 1 H21 H ? 2.246 ? biotin ? ? bmst000303 1 18 1 1 1 1 H22 H ? 2.214 ? biotin ? ? bmst000303 1 19 1 1 1 1 H23 H ? 2.602 ? biotin ? ? bmst000303 1 20 1 1 1 1 H24 H ? 2.899 ? biotin ? ? bmst000303 1 21 1 1 1 1 H25 H ? 3.864 ? biotin ? ? bmst000303 1 22 1 1 1 1 H26 H ? 3.822 ? biotin ? ? bmst000303 1 23 1 1 1 1 H27 H ? 3.296 ? biotin ? ? bmst000303 1 24 1 1 1 1 H28 H ? 5.041 ? biotin ? ? bmst000303 1 25 1 1 1 1 H29 H ? 3.271 ? biotin ? ? bmst000303 1 26 1 1 1 1 H30 H ? 3.360 ? biotin ? ? bmst000303 1 27 1 1 1 1 H31 H ? 4.869 ? biotin ? ? bmst000303 1 28 1 1 1 1 H32 H ? 6.322 ? biotin ? ? bmst000303 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 bmst000303 _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 bmst000303 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 -2.190 4.607 1.158 bmst000303 1 1 2 1 1 1 1 O2 1 1 O2 O -2.449 5.329 2.095 bmst000303 1 1 3 1 1 1 1 O3 1 1 O3 O -1.872 5.094 -0.070 bmst000303 1 1 4 1 1 1 1 C4 1 1 C4 C -2.158 3.094 1.183 bmst000303 1 1 5 1 1 1 1 C5 1 1 C5 C -0.752 2.522 0.919 bmst000303 1 1 6 1 1 1 1 C6 1 1 C6 C -0.724 0.989 0.978 bmst000303 1 1 7 1 1 1 1 C7 1 1 C7 C 0.677 0.417 0.708 bmst000303 1 1 8 1 1 1 1 C8 1 1 C8 C 0.755 -1.107 0.833 bmst000303 1 1 9 1 1 1 1 S9 1 1 S9 S 2.489 -1.712 0.643 bmst000303 1 1 10 1 1 1 1 C10 1 1 C10 C 1.869 -3.426 0.453 bmst000303 1 1 11 1 1 1 1 C11 1 1 C11 C 0.527 -3.359 -0.319 bmst000303 1 1 12 1 1 1 1 N12 1 1 N12 N 0.633 -3.534 -1.754 bmst000303 1 1 13 1 1 1 1 C13 1 1 C13 C 0.399 -2.381 -2.483 bmst000303 1 1 14 1 1 1 1 O14 1 1 O14 O 0.472 -2.250 -3.690 bmst000303 1 1 15 1 1 1 1 N15 1 1 N15 N 0.045 -1.406 -1.560 bmst000303 1 1 16 1 1 1 1 C16 1 1 C16 C -0.072 -1.908 -0.203 bmst000303 1 1 17 1 1 1 1 H17 1 1 H17 H -2.853 2.723 0.419 bmst000303 1 1 18 1 1 1 1 H18 1 1 H18 H -2.529 2.781 2.163 bmst000303 1 1 19 1 1 1 1 H19 1 1 H19 H -0.402 2.864 -0.063 bmst000303 1 1 20 1 1 1 1 H20 1 1 H20 H -0.051 2.927 1.661 bmst000303 1 1 21 1 1 1 1 H21 1 1 H21 H -1.074 0.656 1.966 bmst000303 1 1 22 1 1 1 1 H22 1 1 H22 H -1.445 0.590 0.250 bmst000303 1 1 23 1 1 1 1 H23 1 1 H23 H 1.384 0.861 1.421 bmst000303 1 1 24 1 1 1 1 H24 1 1 H24 H 1.019 0.709 -0.292 bmst000303 1 1 25 1 1 1 1 H25 1 1 H25 H 0.410 -1.404 1.833 bmst000303 1 1 26 1 1 1 1 H26 1 1 H26 H 1.712 -3.877 1.440 bmst000303 1 1 27 1 1 1 1 H27 1 1 H27 H 2.613 -4.025 -0.079 bmst000303 1 1 28 1 1 1 1 H28 1 1 H28 H -0.161 -4.102 0.105 bmst000303 1 1 29 1 1 1 1 H29 1 1 H29 H 1.156 -4.284 -2.180 bmst000303 1 1 30 1 1 1 1 H30 1 1 H30 H -0.508 -0.629 -1.892 bmst000303 1 1 31 1 1 1 1 H31 1 1 H31 H -1.122 -1.945 0.120 bmst000303 1 1 32 1 1 1 1 H32 1 1 H32 H -1.903 6.066 0.010 bmst000303 1 stop_ save_