data_bmst000114 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000114 _Entry.Title NADPH _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 NADPH 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. ? bmst000114 2 John Markley L. ? bmst000114 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 bmst000114 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000114 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000114 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' bmst000114 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000114 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000114 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000114 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000114 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000114 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 . . NADPH_3307_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000114 2 . . NADPH_3307.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000114 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000114 _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. ? bmst000114 1 2 T. Barrett T. ? ? bmst000114 1 3 D. Benson D. A. ? bmst000114 1 4 S. Bryant S. H. ? bmst000114 1 5 K. Canese K. ? ? bmst000114 1 6 V. Chetvenin V. ? ? bmst000114 1 7 D. Church D. M. ? bmst000114 1 8 M. DiCuccio M. ? ? bmst000114 1 9 R. Edgar R. ? ? bmst000114 1 10 S. Federhen S. ? ? bmst000114 1 11 L. Geer L. Y. ? bmst000114 1 12 W. Helmberg W. ? ? bmst000114 1 13 Y. Kapustin Y. ? ? bmst000114 1 14 D. Kenton D. L. ? bmst000114 1 15 O. Khovayko O. ? ? bmst000114 1 16 D. Lipman D. J. ? bmst000114 1 17 T. Madden T. L. ? bmst000114 1 18 D. Maglott D. R. ? bmst000114 1 19 J. Ostell J. ? ? bmst000114 1 20 K. Pruitt K. D. ? bmst000114 1 21 G. Schuler G. D. ? bmst000114 1 22 L. Schriml L. M. ? bmst000114 1 23 E. Sequeira E. ? ? bmst000114 1 24 S. Sherry S. T. ? bmst000114 1 25 K. Sirotkin K. ? ? bmst000114 1 26 A. Souvorov A. ? ? bmst000114 1 27 G. Starchenko G. ? ? bmst000114 1 28 T. Suzek T. O. ? bmst000114 1 29 R. Tatusov R. ? ? bmst000114 1 30 T. Tatusova T. A. ? bmst000114 1 31 L. Bagner L. ? ? bmst000114 1 32 E. Yaschenko E. ? ? bmst000114 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000114 _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 $NADPH yes native no no ? ? ? bmst000114 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NADPH _Entity.Sf_category entity _Entity.Sf_framecode NADPH _Entity.Entry_ID bmst000114 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name NADPH _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 bmst000114 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 bmst000114 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name NADPH _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h33-34,36,38H,22-23H2 ; _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 yes _Chem_comp.Formula 'C21 H30 N7 O17 P3' _Chem_comp.Formula_weight 745.4208830000 _Chem_comp.Formula_mono_iso_wt_nat 745.091102105 _Chem_comp.Formula_mono_iso_wt_13C 766.161553699 _Chem_comp.Formula_mono_iso_wt_15N 752.070346357 _Chem_comp.Formula_mono_iso_wt_13C_15N 766.161553699 _Chem_comp.Image_file_name bmst000114.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000114.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 NADPH synonym bmst000114 1 2646-71-1 synonym bmst000114 1 ; Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide ; synonym bmst000114 1 'Dihydronicotinamide-adenine dinucleotide phosphate' synonym bmst000114 1 'Nicotinamide adenine dinucleotide phosphate' synonym bmst000114 1 TPNH synonym bmst000114 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,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid ; IUPAC bmst000114 1 ; [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmst000114 1 ; [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_CAS bmst000114 1 ; [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_OPENEYE bmst000114 1 ; [(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxy-oxolan-3-yl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmst000114 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric ; C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O ; bmst000114 1 Canonical C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O bmst000114 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 H1 H ? ? ? ? 1.9623 -0.7451 -2.892 -4.635 3.046 1 bmst000114 1 H2 H ? ? ? ? 6.3811 -1.5551 -1.213 -0.746 -1.810 2 bmst000114 1 H3 H ? ? ? ? 17.4021 4.0002 0.014 7.989 1.845 3 bmst000114 1 H4 H ? ? ? ? 15.8170 3.6661 0.440 5.711 1.102 4 bmst000114 1 H5 H ? ? ? ? 16.3956 0.9205 -0.645 4.108 4.823 5 bmst000114 1 H6 H ? ? ? ? 18.4243 2.3745 0.077 8.182 4.407 6 bmst000114 1 H7 H ? ? ? ? 18.2599 3.1544 -1.591 8.038 3.892 7 bmst000114 1 H8 H ? ? ? ? 4.8788 1.9162 0.430 -3.814 -4.556 8 bmst000114 1 H9 H ? ? ? ? 12.9406 1.4028 0.232 3.899 -0.447 9 bmst000114 1 H10 H ? ? ? ? 4.6194 0.4582 -1.106 -2.437 -3.326 10 bmst000114 1 H11 H ? ? ? ? 14.1950 0.6156 -1.649 3.776 1.046 11 bmst000114 1 H12 H ? ? ? ? 6.9934 1.2251 1.898 -4.626 -2.309 12 bmst000114 1 H13 H ? ? ? ? 13.3016 2.8390 1.362 1.458 1.001 13 bmst000114 1 H14 H ? ? ? ? 5.9258 -0.2390 -1.221 -4.549 -1.112 14 bmst000114 1 H15 H ? ? ? ? 15.3312 1.5654 -0.089 2.764 3.216 15 bmst000114 1 H16 H ? ? ? ? 7.5991 2.6073 2.724 -2.839 -3.791 16 bmst000114 1 H17 H ? ? ? ? 6.8063 2.5254 1.458 -1.716 -3.234 17 bmst000114 1 H18 H ? ? ? ? 12.7677 3.1415 2.972 3.811 -0.014 18 bmst000114 1 H19 H ? ? ? ? 11.9749 3.0596 2.464 2.535 -1.155 19 bmst000114 1 H20 H ? ? ? ? 2.8283 -3.8651 -3.287 -0.305 4.006 20 bmst000114 1 H21 H ? ? ? ? 3.9022 -3.8651 -2.696 0.604 2.646 21 bmst000114 1 H22 H ? ? ? ? 19.6271 0.7165 -1.624 7.475 7.696 22 bmst000114 1 H23 H ? ? ? ? 19.4057 1.7673 -1.073 8.294 6.288 23 bmst000114 1 H24 H ? ? ? ? 5.5993 3.2298 -0.490 -5.830 -4.297 24 bmst000114 1 H25 H ? ? ? ? 13.0594 -0.0907 0.246 1.214 -0.963 25 bmst000114 1 H26 H ? ? ? ? 14.7211 -0.2683 -1.602 1.270 0.722 26 bmst000114 1 C27 C ? ? ? ? 2.4992 -1.0551 -2.717 -3.737 2.456 27 bmst000114 1 C28 C ? ? ? ? 5.7611 -1.5551 -1.579 -1.201 -0.901 28 bmst000114 1 C29 C ? ? ? ? 4.2313 -2.0551 -2.357 -1.501 1.065 29 bmst000114 1 C30 C ? ? ? ? 4.2313 -1.0551 -2.061 -2.775 0.586 30 bmst000114 1 C31 C ? ? ? ? 3.3653 -2.5551 -2.828 -1.426 2.397 31 bmst000114 1 C32 C ? ? ? ? 17.2095 3.4108 -0.160 7.165 2.530 32 bmst000114 1 C33 C ? ? ? ? 16.2310 3.2046 0.071 5.920 2.099 33 bmst000114 1 C34 C ? ? ? ? 16.5882 1.5098 -0.522 4.993 4.208 34 bmst000114 1 C35 C ? ? ? ? 17.5667 1.7160 -0.780 6.208 4.742 35 bmst000114 1 C36 C ? ? ? ? 18.2346 0.9717 -1.224 6.216 6.156 36 bmst000114 1 C37 C ? ? ? ? 17.8774 2.6665 -0.636 7.484 3.929 37 bmst000114 1 C38 C ? ? ? ? 5.4910 1.8182 0.185 -4.186 -3.551 38 bmst000114 1 C39 C ? ? ? ? 13.5392 1.2413 0.109 2.909 0.017 39 bmst000114 1 C40 C ? ? ? ? 4.9018 1.0102 -1.082 -3.481 -2.997 40 bmst000114 1 C41 C ? ? ? ? 14.5335 1.1350 -0.858 3.034 1.217 41 bmst000114 1 C42 C ? ? ? ? 6.4415 1.5075 1.249 -3.771 -2.518 42 bmst000114 1 C43 C ? ? ? ? 13.3330 2.2198 1.415 2.521 0.729 43 bmst000114 1 C44 C ? ? ? ? 5.4882 0.2002 -0.890 -3.573 -1.480 44 bmst000114 1 C45 C ? ? ? ? 14.9419 2.0479 0.078 3.460 2.388 45 bmst000114 1 C46 C ? ? ? ? 7.2515 2.0939 2.086 -2.566 -2.947 46 bmst000114 1 C47 C ? ? ? ? 12.4201 2.6281 2.658 2.768 -0.105 47 bmst000114 1 N48 N ? ? ? ? 3.3653 -0.5551 -2.217 -3.935 1.228 48 bmst000114 1 N49 N ? ? ? ? 2.4992 -2.0551 -3.018 -2.583 3.066 49 bmst000114 1 N50 N ? ? ? ? 5.1775 -2.3598 -2.056 -0.536 0.115 50 bmst000114 1 N51 N ? ? ? ? 5.1775 -0.7504 -1.562 -2.575 -0.701 51 bmst000114 1 N52 N ? ? ? ? 15.9204 2.2541 -0.113 4.791 2.911 52 bmst000114 1 N53 N ? ? ? ? 3.3653 -3.5551 -3.100 -0.255 3.014 53 bmst000114 1 N54 N ? ? ? ? 19.2131 1.1779 -1.475 7.462 6.696 54 bmst000114 1 O55 O ? ? ? ? 2.9048 2.7457 -4.263 -4.943 -4.649 55 bmst000114 1 O56 O ? ? ? ? 2.5364 1.3803 -2.924 -2.966 -5.464 56 bmst000114 1 O57 O ? ? ? ? 9.5608 1.4619 2.118 -2.106 0.524 57 bmst000114 1 O58 O ? ? ? ? 11.1056 3.3629 5.906 0.816 0.168 58 bmst000114 1 O59 O ? ? ? ? 17.9239 0.0212 -1.404 5.196 6.822 59 bmst000114 1 O60 O ? ? ? ? 4.2702 2.3773 -1.854 -5.361 -5.563 60 bmst000114 1 O61 O ? ? ? ? 8.3880 3.0820 1.456 -0.194 -1.165 61 bmst000114 1 O62 O ? ? ? ? 10.2890 1.5372 4.491 1.163 -2.037 62 bmst000114 1 O63 O ? ? ? ? 6.4398 0.5075 0.532 -3.436 -1.304 63 bmst000114 1 O64 O ? ? ? ? 14.1999 2.7183 1.423 3.336 1.898 64 bmst000114 1 O65 O ? ? ? ? 5.1836 2.7698 0.073 -5.585 -3.532 65 bmst000114 1 O66 O ? ? ? ? 12.8688 0.4993 -0.328 2.006 -0.971 66 bmst000114 1 O67 O ? ? ? ? 15.0320 0.2681 -1.402 1.772 1.548 67 bmst000114 1 O68 O ? ? ? ? 3.9018 1.0119 -2.335 -4.092 -3.324 68 bmst000114 1 O69 O ? ? ? ? 8.1644 1.6856 2.981 -2.165 -1.894 69 bmst000114 1 O70 O ? ? ? ? 11.6101 2.0417 3.766 1.955 0.375 70 bmst000114 1 O71 O ? ? ? ? 9.7844 2.8584 3.853 -0.553 -0.174 71 bmst000114 1 P72 P ? ? ? ? 3.4033 1.8788 -2.757 -4.433 -4.831 72 bmst000114 1 P73 P ? ? ? ? 8.9744 2.2720 2.478 -1.179 -0.721 73 bmst000114 1 P74 P ? ? ? ? 10.6973 2.4500 4.496 0.919 -0.582 74 bmst000114 1 H75 H ? ? ? ? 2.2848 2.7468 -4.307 -5.914 -4.616 75 bmst000114 1 H76 H ? ? ? ? 2.0000 1.6912 -2.952 -2.989 -6.436 76 bmst000114 1 H77 H ? ? ? ? 9.3076 0.8960 1.445 -2.763 0.236 77 bmst000114 1 H78 H ? ? ? ? 10.7420 3.8651 6.563 0.364 -0.388 78 bmst000114 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID H1 H1 ? bmst000114 1 H2 H2 ? bmst000114 1 H3 H3 ? bmst000114 1 H4 H4 ? bmst000114 1 H5 H5 ? bmst000114 1 H6 H6 ? bmst000114 1 H7 H7 ? bmst000114 1 H8 H8 ? bmst000114 1 H9 H9 ? bmst000114 1 H10 H10 ? bmst000114 1 H11 H11 ? bmst000114 1 H12 H12 ? bmst000114 1 H13 H13 ? bmst000114 1 H14 H14 ? bmst000114 1 H15 H15 ? bmst000114 1 H16 H16 ? bmst000114 1 H17 H17 ? bmst000114 1 H18 H18 ? bmst000114 1 H19 H19 ? bmst000114 1 H20 H20 ? bmst000114 1 H21 H21 ? bmst000114 1 H22 H22 ? bmst000114 1 H23 H23 ? bmst000114 1 H24 H24 ? bmst000114 1 H25 H25 ? bmst000114 1 H26 H26 ? bmst000114 1 C27 C27 ? bmst000114 1 C28 C28 ? bmst000114 1 C29 C29 ? bmst000114 1 C30 C30 ? bmst000114 1 C31 C31 ? bmst000114 1 C32 C32 ? bmst000114 1 C33 C33 ? bmst000114 1 C34 C34 ? bmst000114 1 C35 C35 ? bmst000114 1 C36 C36 ? bmst000114 1 C37 C37 ? bmst000114 1 C38 C38 ? bmst000114 1 C39 C39 ? bmst000114 1 C40 C40 ? bmst000114 1 C41 C41 ? bmst000114 1 C42 C42 ? bmst000114 1 C43 C43 ? bmst000114 1 C44 C44 ? bmst000114 1 C45 C45 ? bmst000114 1 C46 C46 ? bmst000114 1 C47 C47 ? bmst000114 1 N48 N48 ? bmst000114 1 N49 N49 ? bmst000114 1 N50 N50 ? bmst000114 1 N51 N51 ? bmst000114 1 N52 N52 ? bmst000114 1 N53 N53 ? bmst000114 1 N54 N54 ? bmst000114 1 O55 O55 ? bmst000114 1 O56 O56 ? bmst000114 1 O57 O57 ? bmst000114 1 O58 O58 ? bmst000114 1 O59 O59 ? bmst000114 1 O60 O60 ? bmst000114 1 O61 O61 ? bmst000114 1 O62 O62 ? bmst000114 1 O63 O63 ? bmst000114 1 O64 O64 ? bmst000114 1 O65 O65 ? bmst000114 1 O66 O66 ? bmst000114 1 O67 O67 ? bmst000114 1 O68 O68 ? bmst000114 1 O69 O69 ? bmst000114 1 O70 O70 ? bmst000114 1 O71 O71 ? bmst000114 1 P72 P72 ? bmst000114 1 P73 P73 ? bmst000114 1 P74 P74 ? bmst000114 1 H75 H75 ? bmst000114 1 H76 H76 ? bmst000114 1 H77 H77 ? bmst000114 1 H78 H78 ? bmst000114 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 H1 C27 ? bmst000114 1 2 covalent SING H2 C28 ? bmst000114 1 3 covalent SING H3 C32 ? bmst000114 1 4 covalent SING H4 C33 ? bmst000114 1 5 covalent SING H5 C34 ? bmst000114 1 6 covalent SING H6 C37 ? bmst000114 1 7 covalent SING H7 C37 ? bmst000114 1 8 covalent SING H8 C38 ? bmst000114 1 9 covalent SING H9 C39 ? bmst000114 1 10 covalent SING H10 C40 ? bmst000114 1 11 covalent SING H11 C41 ? bmst000114 1 12 covalent SING H12 C42 ? bmst000114 1 13 covalent SING H13 C43 ? bmst000114 1 14 covalent SING H14 C44 ? bmst000114 1 15 covalent SING H15 C45 ? bmst000114 1 16 covalent SING H16 C46 ? bmst000114 1 17 covalent SING H17 C46 ? bmst000114 1 18 covalent SING H18 C47 ? bmst000114 1 19 covalent SING H19 C47 ? bmst000114 1 20 covalent SING H20 N53 ? bmst000114 1 21 covalent SING H21 N53 ? bmst000114 1 22 covalent SING H22 N54 ? bmst000114 1 23 covalent SING H23 N54 ? bmst000114 1 24 covalent SING H24 O65 ? bmst000114 1 25 covalent SING H25 O66 ? bmst000114 1 26 covalent SING H26 O67 ? bmst000114 1 27 covalent DOUB C27 N48 ? bmst000114 1 28 covalent SING C27 N49 ? bmst000114 1 29 covalent DOUB C28 N50 ? bmst000114 1 30 covalent SING C28 N51 ? bmst000114 1 31 covalent DOUB C29 C30 ? bmst000114 1 32 covalent SING C29 C31 ? bmst000114 1 33 covalent SING C29 N50 ? bmst000114 1 34 covalent SING C30 N48 ? bmst000114 1 35 covalent SING C30 N51 ? bmst000114 1 36 covalent DOUB C31 N49 ? bmst000114 1 37 covalent SING C31 N53 ? bmst000114 1 38 covalent DOUB C32 C33 ? bmst000114 1 39 covalent SING C32 C37 ? bmst000114 1 40 covalent SING C33 N52 ? bmst000114 1 41 covalent DOUB C34 C35 ? bmst000114 1 42 covalent SING C34 N52 ? bmst000114 1 43 covalent SING C35 C36 ? bmst000114 1 44 covalent SING C35 C37 ? bmst000114 1 45 covalent SING C36 N54 ? bmst000114 1 46 covalent DOUB C36 O59 ? bmst000114 1 47 covalent SING C38 C40 ? bmst000114 1 48 covalent SING C38 C42 ? bmst000114 1 49 covalent SING C38 O65 ? bmst000114 1 50 covalent SING C39 C41 ? bmst000114 1 51 covalent SING C39 C43 ? bmst000114 1 52 covalent SING C39 O66 ? bmst000114 1 53 covalent SING C40 C44 ? bmst000114 1 54 covalent SING C40 O68 ? bmst000114 1 55 covalent SING C41 C45 ? bmst000114 1 56 covalent SING C41 O67 ? bmst000114 1 57 covalent SING C42 C46 ? bmst000114 1 58 covalent SING C42 O63 ? bmst000114 1 59 covalent SING C43 C47 ? bmst000114 1 60 covalent SING C43 O64 ? bmst000114 1 61 covalent SING C44 N51 ? bmst000114 1 62 covalent SING C44 O63 ? bmst000114 1 63 covalent SING C45 N52 ? bmst000114 1 64 covalent SING C45 O64 ? bmst000114 1 65 covalent SING C46 O69 ? bmst000114 1 66 covalent SING C47 O70 ? bmst000114 1 67 covalent SING O55 P72 ? bmst000114 1 68 covalent SING O55 H75 ? bmst000114 1 69 covalent SING O56 P72 ? bmst000114 1 70 covalent SING O56 H76 ? bmst000114 1 71 covalent SING O57 P73 ? bmst000114 1 72 covalent SING O57 H77 ? bmst000114 1 73 covalent SING O58 P74 ? bmst000114 1 74 covalent SING O58 H78 ? bmst000114 1 75 covalent DOUB O60 P72 ? bmst000114 1 76 covalent DOUB O61 P73 ? bmst000114 1 77 covalent DOUB O62 P74 ? bmst000114 1 78 covalent SING O68 P72 ? bmst000114 1 79 covalent SING O69 P73 ? bmst000114 1 80 covalent SING O70 P74 ? bmst000114 1 81 covalent SING O71 P73 ? bmst000114 1 82 covalent SING O71 P74 ? bmst000114 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 148687 sid ? NADPH ? 'matching entry' ? bmst000114 1 no PubChem 5884 cid ? NADPH ? 'matching entry' ? bmst000114 1 no PubChem 3307 sid ? NADPH ? 'matching entry' ? bmst000114 1 no KEGG C00005 'compound ID' ? NADPH ? 'matching entry' ? bmst000114 1 no 'CAS Registry' 22046-90-8 'registry number' ? NADPH ? 'matching entry' ? bmst000114 1 no 'CAS Registry' 3545-01-5 'registry number' ? NADPH ? 'matching entry' ? bmst000114 1 no 'CAS Registry' 53-57-6 'registry number' ? NADPH ? 'matching entry' ? bmst000114 1 no CHEBI 16474 ? ? NADPH ? 'matching entry' ? bmst000114 1 no EINECS 200-177-6 ? ? NADPH ? 'matching entry' ? bmst000114 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 bmst000114 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000114 _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 bmst000114 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000114 1 'chemical shift calculation' bmst000114 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 bmst000114 _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 ? bmst000114 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000114 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000114 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000114 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 bmst000114 _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 _Chem_shifts_calc_type.Details ; Theoretical Chemical shift referencing and correction: 1H chemical shifts Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of TMS was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for TMS. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of TMS and applying the slope and intercept corrections obtained from the regression analysis. corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963 13C chemical shifts: Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of TMS was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for TMS. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis of theoretical versus experimental chemical shifts was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of TMS and applying the slope and intercept corrections obtained from the regression analysis. Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85 15N chemical shifts: A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of NH3_5 was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for NH3_5. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of NH3_5 and applying the slope and intercept corrections obtained from the regression analysis. Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088 31P chemical shifts: Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of H3PO4 was used as the reference (0 ppm) to obtain all other chemical shifts. No correction for linear bias or offset was applied to calculated 31P chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of H3PO4. Shift=(H3PO4_shielding - shielding) ; 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 bmst000114 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 bmst000114 _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 H1 H ? 10.170 ? NADPH ? ? bmst000114 1 2 1 1 1 1 H2 H ? 9.112 ? NADPH ? ? bmst000114 1 3 1 1 1 1 H3 H ? 5.919 ? NADPH ? ? bmst000114 1 4 1 1 1 1 H4 H ? 6.954 ? NADPH ? ? bmst000114 1 5 1 1 1 1 H5 H ? 8.670 ? NADPH ? ? bmst000114 1 6 1 1 1 1 H6 H ? 3.616 ? NADPH ? ? bmst000114 1 7 1 1 1 1 H7 H ? 3.869 ? NADPH ? ? bmst000114 1 8 1 1 1 1 H8 H ? 4.903 ? NADPH ? ? bmst000114 1 9 1 1 1 1 H9 H ? 4.182 ? NADPH ? ? bmst000114 1 10 1 1 1 1 H10 H ? 5.714 ? NADPH ? ? bmst000114 1 11 1 1 1 1 H11 H ? 4.793 ? NADPH ? ? bmst000114 1 12 1 1 1 1 H12 H ? 5.685 ? NADPH ? ? bmst000114 1 13 1 1 1 1 H13 H ? 4.783 ? NADPH ? ? bmst000114 1 14 1 1 1 1 H14 H ? 8.064 ? NADPH ? ? bmst000114 1 15 1 1 1 1 H15 H ? 5.768 ? NADPH ? ? bmst000114 1 16 1 1 1 1 H16 H ? 5.336 ? NADPH ? ? bmst000114 1 17 1 1 1 1 H17 H ? 5.132 ? NADPH ? ? bmst000114 1 18 1 1 1 1 H18 H ? 5.395 ? NADPH ? ? bmst000114 1 19 1 1 1 1 H19 H ? 5.572 ? NADPH ? ? bmst000114 1 20 1 1 1 1 H20 H ? 5.563 ? NADPH ? ? bmst000114 1 21 1 1 1 1 H21 H ? 8.252 ? NADPH ? ? bmst000114 1 22 1 1 1 1 H22 H ? 4.440 ? NADPH ? ? bmst000114 1 23 1 1 1 1 H23 H ? 5.126 ? NADPH ? ? bmst000114 1 24 1 1 1 1 H24 H ? 4.617 ? NADPH ? ? bmst000114 1 25 1 1 1 1 H25 H ? 4.325 ? NADPH ? ? bmst000114 1 26 1 1 1 1 H26 H ? 6.660 ? NADPH ? ? bmst000114 1 27 1 1 1 1 C27 C ? 155.950 ? NADPH ? ? bmst000114 1 28 1 1 1 1 C28 C ? 136.920 ? NADPH ? ? bmst000114 1 29 1 1 1 1 C29 C ? 118.859 ? NADPH ? ? bmst000114 1 30 1 1 1 1 C30 C ? 149.681 ? NADPH ? ? bmst000114 1 31 1 1 1 1 C31 C ? 155.126 ? NADPH ? ? bmst000114 1 32 1 1 1 1 C32 C ? 105.358 ? NADPH ? ? bmst000114 1 33 1 1 1 1 C33 C ? 126.462 ? NADPH ? ? bmst000114 1 34 1 1 1 1 C34 C ? 138.597 ? NADPH ? ? bmst000114 1 35 1 1 1 1 C35 C ? 100.376 ? NADPH ? ? bmst000114 1 36 1 1 1 1 C36 C ? 166.061 ? NADPH ? ? bmst000114 1 37 1 1 1 1 C37 C ? 22.191 ? NADPH ? ? bmst000114 1 38 1 1 1 1 C38 C ? 71.448 ? NADPH ? ? bmst000114 1 39 1 1 1 1 C39 C ? 73.017 ? NADPH ? ? bmst000114 1 40 1 1 1 1 C40 C ? 80.635 ? NADPH ? ? bmst000114 1 41 1 1 1 1 C41 C ? 76.435 ? NADPH ? ? bmst000114 1 42 1 1 1 1 C42 C ? 85.112 ? NADPH ? ? bmst000114 1 43 1 1 1 1 C43 C ? 80.599 ? NADPH ? ? bmst000114 1 44 1 1 1 1 C44 C ? 85.788 ? NADPH ? ? bmst000114 1 45 1 1 1 1 C45 C ? 102.633 ? NADPH ? ? bmst000114 1 46 1 1 1 1 C46 C ? 66.682 ? NADPH ? ? bmst000114 1 47 1 1 1 1 C47 C ? 70.192 ? NADPH ? ? bmst000114 1 48 1 1 1 1 N48 N ? 243.863 ? NADPH ? ? bmst000114 1 49 1 1 1 1 N49 N ? 266.281 ? NADPH ? ? bmst000114 1 50 1 1 1 1 N50 N ? 260.554 ? NADPH ? ? bmst000114 1 51 1 1 1 1 N51 N ? 165.663 ? NADPH ? ? bmst000114 1 52 1 1 1 1 N52 N ? 126.645 ? NADPH ? ? bmst000114 1 53 1 1 1 1 N53 N ? 93.187 ? NADPH ? ? bmst000114 1 54 1 1 1 1 N54 N ? 99.687 ? NADPH ? ? bmst000114 1 55 1 1 1 1 P72 P ? 5.339 ? NADPH ? ? bmst000114 1 56 1 1 1 1 P73 P ? -3.223 ? NADPH ? ? bmst000114 1 57 1 1 1 1 P74 P ? -1.485 ? NADPH ? ? bmst000114 1 58 1 1 1 1 H75 H ? 4.484 ? NADPH ? ? bmst000114 1 59 1 1 1 1 H76 H ? 4.116 ? NADPH ? ? bmst000114 1 60 1 1 1 1 H77 H ? 6.254 ? NADPH ? ? bmst000114 1 61 1 1 1 1 H78 H ? 4.078 ? NADPH ? ? bmst000114 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 bmst000114 _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 bmst000114 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 H1 1 1 H1 H -2.892 -4.635 3.046 bmst000114 1 1 2 1 1 1 1 H2 1 1 H2 H -1.213 -0.746 -1.810 bmst000114 1 1 3 1 1 1 1 H3 1 1 H3 H 0.014 7.989 1.845 bmst000114 1 1 4 1 1 1 1 H4 1 1 H4 H 0.440 5.711 1.102 bmst000114 1 1 5 1 1 1 1 H5 1 1 H5 H -0.645 4.108 4.823 bmst000114 1 1 6 1 1 1 1 H6 1 1 H6 H 0.077 8.182 4.407 bmst000114 1 1 7 1 1 1 1 H7 1 1 H7 H -1.591 8.038 3.892 bmst000114 1 1 8 1 1 1 1 H8 1 1 H8 H 0.430 -3.814 -4.556 bmst000114 1 1 9 1 1 1 1 H9 1 1 H9 H 0.232 3.899 -0.447 bmst000114 1 1 10 1 1 1 1 H10 1 1 H10 H -1.106 -2.437 -3.326 bmst000114 1 1 11 1 1 1 1 H11 1 1 H11 H -1.649 3.776 1.046 bmst000114 1 1 12 1 1 1 1 H12 1 1 H12 H 1.898 -4.626 -2.309 bmst000114 1 1 13 1 1 1 1 H13 1 1 H13 H 1.362 1.458 1.001 bmst000114 1 1 14 1 1 1 1 H14 1 1 H14 H -1.221 -4.549 -1.112 bmst000114 1 1 15 1 1 1 1 H15 1 1 H15 H -0.089 2.764 3.216 bmst000114 1 1 16 1 1 1 1 H16 1 1 H16 H 2.724 -2.839 -3.791 bmst000114 1 1 17 1 1 1 1 H17 1 1 H17 H 1.458 -1.716 -3.234 bmst000114 1 1 18 1 1 1 1 H18 1 1 H18 H 2.972 3.811 -0.014 bmst000114 1 1 19 1 1 1 1 H19 1 1 H19 H 2.464 2.535 -1.155 bmst000114 1 1 20 1 1 1 1 H20 1 1 H20 H -3.287 -0.305 4.006 bmst000114 1 1 21 1 1 1 1 H21 1 1 H21 H -2.696 0.604 2.646 bmst000114 1 1 22 1 1 1 1 H22 1 1 H22 H -1.624 7.475 7.696 bmst000114 1 1 23 1 1 1 1 H23 1 1 H23 H -1.073 8.294 6.288 bmst000114 1 1 24 1 1 1 1 H24 1 1 H24 H -0.490 -5.830 -4.297 bmst000114 1 1 25 1 1 1 1 H25 1 1 H25 H 0.246 1.214 -0.963 bmst000114 1 1 26 1 1 1 1 H26 1 1 H26 H -1.602 1.270 0.722 bmst000114 1 1 27 1 1 1 1 C27 1 1 C27 C -2.717 -3.737 2.456 bmst000114 1 1 28 1 1 1 1 C28 1 1 C28 C -1.579 -1.201 -0.901 bmst000114 1 1 29 1 1 1 1 C29 1 1 C29 C -2.357 -1.501 1.065 bmst000114 1 1 30 1 1 1 1 C30 1 1 C30 C -2.061 -2.775 0.586 bmst000114 1 1 31 1 1 1 1 C31 1 1 C31 C -2.828 -1.426 2.397 bmst000114 1 1 32 1 1 1 1 C32 1 1 C32 C -0.160 7.165 2.530 bmst000114 1 1 33 1 1 1 1 C33 1 1 C33 C 0.071 5.920 2.099 bmst000114 1 1 34 1 1 1 1 C34 1 1 C34 C -0.522 4.993 4.208 bmst000114 1 1 35 1 1 1 1 C35 1 1 C35 C -0.780 6.208 4.742 bmst000114 1 1 36 1 1 1 1 C36 1 1 C36 C -1.224 6.216 6.156 bmst000114 1 1 37 1 1 1 1 C37 1 1 C37 C -0.636 7.484 3.929 bmst000114 1 1 38 1 1 1 1 C38 1 1 C38 C 0.185 -4.186 -3.551 bmst000114 1 1 39 1 1 1 1 C39 1 1 C39 C 0.109 2.909 0.017 bmst000114 1 1 40 1 1 1 1 C40 1 1 C40 C -1.082 -3.481 -2.997 bmst000114 1 1 41 1 1 1 1 C41 1 1 C41 C -0.858 3.034 1.217 bmst000114 1 1 42 1 1 1 1 C42 1 1 C42 C 1.249 -3.771 -2.518 bmst000114 1 1 43 1 1 1 1 C43 1 1 C43 C 1.415 2.521 0.729 bmst000114 1 1 44 1 1 1 1 C44 1 1 C44 C -0.890 -3.573 -1.480 bmst000114 1 1 45 1 1 1 1 C45 1 1 C45 C 0.078 3.460 2.388 bmst000114 1 1 46 1 1 1 1 C46 1 1 C46 C 2.086 -2.566 -2.947 bmst000114 1 1 47 1 1 1 1 C47 1 1 C47 C 2.658 2.768 -0.105 bmst000114 1 1 48 1 1 1 1 N48 1 1 N48 N -2.217 -3.935 1.228 bmst000114 1 1 49 1 1 1 1 N49 1 1 N49 N -3.018 -2.583 3.066 bmst000114 1 1 50 1 1 1 1 N50 1 1 N50 N -2.056 -0.536 0.115 bmst000114 1 1 51 1 1 1 1 N51 1 1 N51 N -1.562 -2.575 -0.701 bmst000114 1 1 52 1 1 1 1 N52 1 1 N52 N -0.113 4.791 2.911 bmst000114 1 1 53 1 1 1 1 N53 1 1 N53 N -3.100 -0.255 3.014 bmst000114 1 1 54 1 1 1 1 N54 1 1 N54 N -1.475 7.462 6.696 bmst000114 1 1 55 1 1 1 1 O55 1 1 O55 O -4.263 -4.943 -4.649 bmst000114 1 1 56 1 1 1 1 O56 1 1 O56 O -2.924 -2.966 -5.464 bmst000114 1 1 57 1 1 1 1 O57 1 1 O57 O 2.118 -2.106 0.524 bmst000114 1 1 58 1 1 1 1 O58 1 1 O58 O 5.906 0.816 0.168 bmst000114 1 1 59 1 1 1 1 O59 1 1 O59 O -1.404 5.196 6.822 bmst000114 1 1 60 1 1 1 1 O60 1 1 O60 O -1.854 -5.361 -5.563 bmst000114 1 1 61 1 1 1 1 O61 1 1 O61 O 1.456 -0.194 -1.165 bmst000114 1 1 62 1 1 1 1 O62 1 1 O62 O 4.491 1.163 -2.037 bmst000114 1 1 63 1 1 1 1 O63 1 1 O63 O 0.532 -3.436 -1.304 bmst000114 1 1 64 1 1 1 1 O64 1 1 O64 O 1.423 3.336 1.898 bmst000114 1 1 65 1 1 1 1 O65 1 1 O65 O 0.073 -5.585 -3.532 bmst000114 1 1 66 1 1 1 1 O66 1 1 O66 O -0.328 2.006 -0.971 bmst000114 1 1 67 1 1 1 1 O67 1 1 O67 O -1.402 1.772 1.548 bmst000114 1 1 68 1 1 1 1 O68 1 1 O68 O -2.335 -4.092 -3.324 bmst000114 1 1 69 1 1 1 1 O69 1 1 O69 O 2.981 -2.165 -1.894 bmst000114 1 1 70 1 1 1 1 O70 1 1 O70 O 3.766 1.955 0.375 bmst000114 1 1 71 1 1 1 1 O71 1 1 O71 O 3.853 -0.553 -0.174 bmst000114 1 1 72 1 1 1 1 P72 1 1 P72 P -2.757 -4.433 -4.831 bmst000114 1 1 73 1 1 1 1 P73 1 1 P73 P 2.478 -1.179 -0.721 bmst000114 1 1 74 1 1 1 1 P74 1 1 P74 P 4.496 0.919 -0.582 bmst000114 1 1 75 1 1 1 1 H75 1 1 H75 H -4.307 -5.914 -4.616 bmst000114 1 1 76 1 1 1 1 H76 1 1 H76 H -2.952 -2.989 -6.436 bmst000114 1 1 77 1 1 1 1 H77 1 1 H77 H 1.445 -2.763 0.236 bmst000114 1 1 78 1 1 1 1 H78 1 1 H78 H 6.563 0.364 -0.388 bmst000114 1 stop_ save_