data_bmst000305 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000305 _Entry.Title creatine_phosphate _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 creatine_phosphate 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. ? bmst000305 2 John Markley L. ? bmst000305 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 bmst000305 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000305 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000305 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' bmst000305 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000305 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000305 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000305 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000305 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000305 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 . . creatine_phosphate_5359_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000305 2 . . creatine_phosphate_5359.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000305 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000305 _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. ? bmst000305 1 2 T. Barrett T. ? ? bmst000305 1 3 D. Benson D. A. ? bmst000305 1 4 S. Bryant S. H. ? bmst000305 1 5 K. Canese K. ? ? bmst000305 1 6 V. Chetvenin V. ? ? bmst000305 1 7 D. Church D. M. ? bmst000305 1 8 M. DiCuccio M. ? ? bmst000305 1 9 R. Edgar R. ? ? bmst000305 1 10 S. Federhen S. ? ? bmst000305 1 11 L. Geer L. Y. ? bmst000305 1 12 W. Helmberg W. ? ? bmst000305 1 13 Y. Kapustin Y. ? ? bmst000305 1 14 D. Kenton D. L. ? bmst000305 1 15 O. Khovayko O. ? ? bmst000305 1 16 D. Lipman D. J. ? bmst000305 1 17 T. Madden T. L. ? bmst000305 1 18 D. Maglott D. R. ? bmst000305 1 19 J. Ostell J. ? ? bmst000305 1 20 K. Pruitt K. D. ? bmst000305 1 21 G. Schuler G. D. ? bmst000305 1 22 L. Schriml L. M. ? bmst000305 1 23 E. Sequeira E. ? ? bmst000305 1 24 S. Sherry S. T. ? bmst000305 1 25 K. Sirotkin K. ? ? bmst000305 1 26 A. Souvorov A. ? ? bmst000305 1 27 G. Starchenko G. ? ? bmst000305 1 28 T. Suzek T. O. ? bmst000305 1 29 R. Tatusov R. ? ? bmst000305 1 30 T. Tatusova T. A. ? bmst000305 1 31 L. Bagner L. ? ? bmst000305 1 32 E. Yaschenko E. ? ? bmst000305 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000305 _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 $creatine_phosphate yes native no no ? ? ? bmst000305 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_creatine_phosphate _Entity.Sf_category entity _Entity.Sf_framecode creatine_phosphate _Entity.Entry_ID bmst000305 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'creatine phosphate' _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 bmst000305 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 bmst000305 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'creatine phosphate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/f/h8,10-11H,5H2/b6-4+ ; _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 'C4 H10 N3 O5 P' _Chem_comp.Formula_weight 211.1130610000 _Chem_comp.Formula_mono_iso_wt_nat 211.035806957 _Chem_comp.Formula_mono_iso_wt_13C 215.049226308 _Chem_comp.Formula_mono_iso_wt_15N 214.026911637 _Chem_comp.Formula_mono_iso_wt_13C_15N 215.049226308 _Chem_comp.Image_file_name bmst000305.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000305.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 Phosphocreatine synonym bmst000305 1 N-Phosphocreatine synonym bmst000305 1 'Creatine phosphate' synonym bmst000305 1 'Glycine, N-(imino(phosphonoamino)methyl)-N-methyl-' synonym bmst000305 1 PHOSPHOCREATINE synonym bmst000305 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-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid" IUPAC bmst000305 1 "2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid" IUPAC_TRADITIONAL bmst000305 1 '2-[(amino-phosphonoimino-methyl)-methyl-amino]acetic acid' IUPAC_CAS bmst000305 1 "2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid" IUPAC_OPENEYE bmst000305 1 "2-[methyl-(N'-phosphonocarbamimidoyl)amino]ethanoic acid" IUPAC_SYSTEMATIC bmst000305 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric CN(CC(=O)O)C(=NP(=O)(O)O)N bmst000305 1 Canonical CN(CC(=O)O)C(=NP(=O)(O)O)N bmst000305 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 O1 O ? ? ? ? 7.2331 -0.9610 2.509 -2.372 0.370 1 bmst000305 1 P2 P ? ? ? ? 7.7331 -0.0950 2.376 -0.973 -0.116 2 bmst000305 1 N3 N ? ? ? ? 6.8671 0.4050 0.951 -0.455 -0.710 3 bmst000305 1 C4 C ? ? ? ? 6.0010 -0.0950 0.002 0.225 -0.130 4 bmst000305 1 N5 N ? ? ? ? 5.1350 0.4050 -1.249 0.235 -0.708 5 bmst000305 1 C6 C ? ? ? ? 4.2690 -0.0950 -2.173 1.334 -0.488 6 bmst000305 1 C7 C ? ? ? ? 3.4030 0.4050 -3.099 1.124 0.707 7 bmst000305 1 O8 O ? ? ? ? 3.4030 1.4050 -2.740 0.740 1.801 8 bmst000305 1 O9 O ? ? ? ? 8.5991 -0.5950 2.802 0.121 1.049 9 bmst000305 1 O10 O ? ? ? ? 8.2331 0.7710 3.420 -0.647 -1.320 10 bmst000305 1 N11 N ? ? ? ? 6.0010 -1.0950 0.122 1.007 0.992 11 bmst000305 1 C12 C ? ? ? ? 5.1350 1.4050 -1.545 -0.665 -1.818 12 bmst000305 1 O13 O ? ? ? ? 2.5369 -0.0950 -4.374 1.459 0.429 13 bmst000305 1 H14 H ? ? ? ? 3.8705 -0.5699 -1.614 2.258 -0.294 14 bmst000305 1 H15 H ? ? ? ? 4.6675 -0.5699 -2.772 1.489 -1.389 15 bmst000305 1 H16 H ? ? ? ? 9.1360 -0.2850 3.426 -0.306 1.661 16 bmst000305 1 H17 H ? ? ? ? 7.9231 1.3080 3.895 -1.467 -1.533 17 bmst000305 1 H18 H ? ? ? ? 5.4641 -1.4050 1.036 0.957 1.432 18 bmst000305 1 H19 H ? ? ? ? 6.5380 -1.4050 -0.678 1.005 1.618 19 bmst000305 1 H20 H ? ? ? ? 5.7550 1.4050 -2.594 -0.976 -1.760 20 bmst000305 1 H21 H ? ? ? ? 5.1350 2.0250 -0.901 -1.539 -1.745 21 bmst000305 1 H22 H ? ? ? ? 4.5150 1.4050 -1.368 -0.184 -2.789 22 bmst000305 1 H23 H ? ? ? ? 2.0000 0.2150 -4.884 1.344 1.255 23 bmst000305 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmst000305 1 P2 P2 ? bmst000305 1 N3 N3 ? bmst000305 1 C4 C4 ? bmst000305 1 N5 N5 ? bmst000305 1 C6 C6 ? bmst000305 1 C7 C7 ? bmst000305 1 O8 O8 ? bmst000305 1 O9 O9 ? bmst000305 1 O10 O10 ? bmst000305 1 N11 N11 ? bmst000305 1 C12 C12 ? bmst000305 1 O13 O13 ? bmst000305 1 H14 H14 ? bmst000305 1 H15 H15 ? bmst000305 1 H16 H16 ? bmst000305 1 H17 H17 ? bmst000305 1 H18 H18 ? bmst000305 1 H19 H19 ? bmst000305 1 H20 H20 ? bmst000305 1 H21 H21 ? bmst000305 1 H22 H22 ? bmst000305 1 H23 H23 ? bmst000305 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 O1 P2 ? bmst000305 1 2 covalent SING P2 N3 ? bmst000305 1 3 covalent SING P2 O9 ? bmst000305 1 4 covalent SING P2 O10 ? bmst000305 1 5 covalent DOUB N3 C4 ? bmst000305 1 6 covalent SING C4 N5 ? bmst000305 1 7 covalent SING C4 N11 ? bmst000305 1 8 covalent SING N5 C6 ? bmst000305 1 9 covalent SING N5 C12 ? bmst000305 1 10 covalent SING C6 C7 ? bmst000305 1 11 covalent SING C6 H14 ? bmst000305 1 12 covalent SING C6 H15 ? bmst000305 1 13 covalent DOUB C7 O8 ? bmst000305 1 14 covalent SING C7 O13 ? bmst000305 1 15 covalent SING O9 H16 ? bmst000305 1 16 covalent SING O10 H17 ? bmst000305 1 17 covalent SING N11 H18 ? bmst000305 1 18 covalent SING N11 H19 ? bmst000305 1 19 covalent SING C12 H20 ? bmst000305 1 20 covalent SING C12 H21 ? bmst000305 1 21 covalent SING C12 H22 ? bmst000305 1 22 covalent SING O13 H23 ? bmst000305 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 149112 sid ? 'creatine phosphate' ? 'matching entry' ? bmst000305 1 no PubChem 587 cid ? 'creatine phosphate' ? 'matching entry' ? bmst000305 1 no PubChem 5359 sid ? 'creatine phosphate' ? 'matching entry' ? bmst000305 1 no KEGG C02305 'compound ID' ? 'creatine phosphate' ? 'matching entry' ? bmst000305 1 no 'CAS Registry' 67-07-2 'registry number' ? 'creatine phosphate' ? 'matching entry' ? bmst000305 1 no 'CAS Registry' 922-32-7 'registry number' ? 'creatine phosphate' ? 'matching entry' ? bmst000305 1 no CHEBI 17287 ? ? 'creatine phosphate' ? 'matching entry' ? bmst000305 1 no EINECS 200-643-9 ? ? 'creatine phosphate' ? 'matching entry' ? bmst000305 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 bmst000305 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000305 _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 bmst000305 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000305 1 'chemical shift calculation' bmst000305 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 bmst000305 _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 ? bmst000305 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000305 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000305 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000305 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 bmst000305 _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 bmst000305 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 bmst000305 _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 P2 P ? -1.787 ? creatine_phosphate ? ? bmst000305 1 2 1 1 1 1 N3 N ? 161.049 ? creatine_phosphate ? ? bmst000305 1 3 1 1 1 1 C4 C ? 154.134 ? creatine_phosphate ? ? bmst000305 1 4 1 1 1 1 N5 N ? 85.549 ? creatine_phosphate ? ? bmst000305 1 5 1 1 1 1 C6 C ? 50.843 ? creatine_phosphate ? ? bmst000305 1 6 1 1 1 1 C7 C ? 180.720 ? creatine_phosphate ? ? bmst000305 1 7 1 1 1 1 N11 N ? 84.420 ? creatine_phosphate ? ? bmst000305 1 8 1 1 1 1 C12 C ? 35.549 ? creatine_phosphate ? ? bmst000305 1 9 1 1 1 1 H14 H ? 5.406 ? creatine_phosphate ? ? bmst000305 1 10 1 1 1 1 H15 H ? 4.695 ? creatine_phosphate ? ? bmst000305 1 11 1 1 1 1 H16 H ? 3.370 ? creatine_phosphate ? ? bmst000305 1 12 1 1 1 1 H17 H ? 3.637 ? creatine_phosphate ? ? bmst000305 1 13 1 1 1 1 H18 H ? 6.747 ? creatine_phosphate ? ? bmst000305 1 14 1 1 1 1 H19 H ? 6.517 ? creatine_phosphate ? ? bmst000305 1 15 1 1 1 1 H20 H ? 3.535 ? creatine_phosphate ? ? bmst000305 1 16 1 1 1 1 H21 H ? 5.223 ? creatine_phosphate ? ? bmst000305 1 17 1 1 1 1 H22 H ? 3.812 ? creatine_phosphate ? ? bmst000305 1 18 1 1 1 1 H23 H ? 6.859 ? creatine_phosphate ? ? bmst000305 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 bmst000305 _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 bmst000305 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 O1 1 1 O1 O 2.509 -2.372 0.370 bmst000305 1 1 2 1 1 1 1 P2 1 1 P2 P 2.376 -0.973 -0.116 bmst000305 1 1 3 1 1 1 1 N3 1 1 N3 N 0.951 -0.455 -0.710 bmst000305 1 1 4 1 1 1 1 C4 1 1 C4 C 0.002 0.225 -0.130 bmst000305 1 1 5 1 1 1 1 N5 1 1 N5 N -1.249 0.235 -0.708 bmst000305 1 1 6 1 1 1 1 C6 1 1 C6 C -2.173 1.334 -0.488 bmst000305 1 1 7 1 1 1 1 C7 1 1 C7 C -3.099 1.124 0.707 bmst000305 1 1 8 1 1 1 1 O8 1 1 O8 O -2.740 0.740 1.801 bmst000305 1 1 9 1 1 1 1 O9 1 1 O9 O 2.802 0.121 1.049 bmst000305 1 1 10 1 1 1 1 O10 1 1 O10 O 3.420 -0.647 -1.320 bmst000305 1 1 11 1 1 1 1 N11 1 1 N11 N 0.122 1.007 0.992 bmst000305 1 1 12 1 1 1 1 C12 1 1 C12 C -1.545 -0.665 -1.818 bmst000305 1 1 13 1 1 1 1 O13 1 1 O13 O -4.374 1.459 0.429 bmst000305 1 1 14 1 1 1 1 H14 1 1 H14 H -1.614 2.258 -0.294 bmst000305 1 1 15 1 1 1 1 H15 1 1 H15 H -2.772 1.489 -1.389 bmst000305 1 1 16 1 1 1 1 H16 1 1 H16 H 3.426 -0.306 1.661 bmst000305 1 1 17 1 1 1 1 H17 1 1 H17 H 3.895 -1.467 -1.533 bmst000305 1 1 18 1 1 1 1 H18 1 1 H18 H 1.036 0.957 1.432 bmst000305 1 1 19 1 1 1 1 H19 1 1 H19 H -0.678 1.005 1.618 bmst000305 1 1 20 1 1 1 1 H20 1 1 H20 H -2.594 -0.976 -1.760 bmst000305 1 1 21 1 1 1 1 H21 1 1 H21 H -0.901 -1.539 -1.745 bmst000305 1 1 22 1 1 1 1 H22 1 1 H22 H -1.368 -0.184 -2.789 bmst000305 1 1 23 1 1 1 1 H23 1 1 H23 H -4.884 1.344 1.255 bmst000305 1 stop_ save_