data_bmst000322 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000322 _Entry.Title kanamycin _Entry.Version_type update _Entry.Submission_date 2007-03-13 _Entry.Accession_date 2007-03-13 _Entry.Last_release_date 2011-09-14 _Entry.Original_release_date 2007-03-13 _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 kanamycin 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. ? bmst000322 2 John Markley L. ? bmst000322 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 bmst000322 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000322 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000322 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 . . 2007-03-13 2007-03-13 original BMRB 'Original theoretical calculations from NMRFAM' bmst000322 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000322 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000322 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000322 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000322 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000322 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 . . kanamycin_4946_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000322 2 . . kanamycin_4946.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000322 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000322 _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. ? bmst000322 1 2 T. Barrett T. ? ? bmst000322 1 3 D. Benson D. A. ? bmst000322 1 4 S. Bryant S. H. ? bmst000322 1 5 K. Canese K. ? ? bmst000322 1 6 V. Chetvenin V. ? ? bmst000322 1 7 D. Church D. M. ? bmst000322 1 8 M. DiCuccio M. ? ? bmst000322 1 9 R. Edgar R. ? ? bmst000322 1 10 S. Federhen S. ? ? bmst000322 1 11 L. Geer L. Y. ? bmst000322 1 12 W. Helmberg W. ? ? bmst000322 1 13 Y. Kapustin Y. ? ? bmst000322 1 14 D. Kenton D. L. ? bmst000322 1 15 O. Khovayko O. ? ? bmst000322 1 16 D. Lipman D. J. ? bmst000322 1 17 T. Madden T. L. ? bmst000322 1 18 D. Maglott D. R. ? bmst000322 1 19 J. Ostell J. ? ? bmst000322 1 20 K. Pruitt K. D. ? bmst000322 1 21 G. Schuler G. D. ? bmst000322 1 22 L. Schriml L. M. ? bmst000322 1 23 E. Sequeira E. ? ? bmst000322 1 24 S. Sherry S. T. ? bmst000322 1 25 K. Sirotkin K. ? ? bmst000322 1 26 A. Souvorov A. ? ? bmst000322 1 27 G. Starchenko G. ? ? bmst000322 1 28 T. Suzek T. O. ? bmst000322 1 29 R. Tatusov R. ? ? bmst000322 1 30 T. Tatusova T. A. ? bmst000322 1 31 L. Bagner L. ? ? bmst000322 1 32 E. Yaschenko E. ? ? bmst000322 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000322 _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 $kanamycin yes native no no ? ? ? bmst000322 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_kanamycin _Entity.Sf_category entity _Entity.Sf_framecode kanamycin _Entity.Entry_ID bmst000322 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Kanamycin _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 bmst000322 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 bmst000322 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Kanamycin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7+,8-,9+,10-,11+,12+,13-,14-,15+,16-,17+,18-/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 'C18 H36 N4 O11' _Chem_comp.Formula_weight 484.4986400000 _Chem_comp.Formula_mono_iso_wt_nat 484.23805802 _Chem_comp.Formula_mono_iso_wt_13C 502.2984451 _Chem_comp.Formula_mono_iso_wt_15N 488.226197592 _Chem_comp.Formula_mono_iso_wt_13C_15N 502.2984451 _Chem_comp.Image_file_name bmst000322.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000322.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 'Kanamycin A' synonym bmst000322 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-cyclohexyl]oxy-oxane-3,4,5-triol ; IUPAC bmst000322 1 ; (2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmst000322 1 ; (2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmst000322 1 ; (2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmst000322 1 ; (2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-cyclohexyl]oxy-oxane-3,4,5-triol ; IUPAC_SYSTEMATIC bmst000322 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]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)N)O)N ; bmst000322 1 Canonical C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N bmst000322 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 ? ? ? ? 7.0420 1.2785 -1.304 0.994 -0.459 1 bmst000322 1 C2 C ? ? ? ? 6.1760 0.7785 0.206 0.757 -0.310 2 bmst000322 1 O3 O ? ? ? ? 7.0420 2.2785 -1.994 0.005 0.327 3 bmst000322 1 C4 C ? ? ? ? 7.9080 0.7785 -1.784 2.371 0.028 4 bmst000322 1 C5 C ? ? ? ? 6.1760 -0.2215 1.026 1.943 -0.846 5 bmst000322 1 O6 O ? ? ? ? 5.3100 1.2785 0.558 -0.424 -1.015 6 bmst000322 1 C7 C ? ? ? ? 6.1760 2.7785 -2.428 -1.135 -0.334 7 bmst000322 1 C8 C ? ? ? ? 7.9080 -0.2215 -0.953 3.483 -0.622 8 bmst000322 1 N9 N ? ? ? ? 8.7741 1.2785 -3.216 2.602 -0.186 9 bmst000322 1 O10 O ? ? ? ? 5.3100 -0.7215 2.447 1.774 -0.644 10 bmst000322 1 C11 C ? ? ? ? 7.0420 -0.7215 0.547 3.322 -0.340 11 bmst000322 1 O12 O ? ? ? ? 5.3100 2.2785 -3.750 -0.832 -0.824 12 bmst000322 1 C13 C ? ? ? ? 6.1760 3.7785 -2.477 -2.318 0.666 13 bmst000322 1 C14 C ? ? ? ? 4.8101 -1.5875 2.939 1.673 0.658 14 bmst000322 1 N15 N ? ? ? ? 7.5421 -1.5874 1.303 4.451 -0.887 15 bmst000322 1 C16 C ? ? ? ? 4.4439 2.7785 -4.727 -1.860 -0.907 16 bmst000322 1 C17 C ? ? ? ? 5.3100 4.2785 -3.813 -2.256 1.424 17 bmst000322 1 O18 O ? ? ? ? 7.0420 4.2785 -1.385 -2.309 1.559 18 bmst000322 1 O19 O ? ? ? ? 5.3100 -2.4535 2.850 0.353 1.194 19 bmst000322 1 C20 C ? ? ? ? 3.8100 -1.5875 4.417 2.088 0.647 20 bmst000322 1 C21 C ? ? ? ? 4.4439 3.7785 -4.935 -2.609 0.447 21 bmst000322 1 C22 C ? ? ? ? 3.5779 2.2785 -4.479 -2.825 -2.072 22 bmst000322 1 N23 N ? ? ? ? 5.3100 5.2785 -3.729 -3.090 2.628 23 bmst000322 1 C24 C ? ? ? ? 4.8100 -3.3195 3.507 -0.641 0.391 24 bmst000322 1 C25 C ? ? ? ? 3.3100 -2.4536 5.235 1.072 -0.148 25 bmst000322 1 O26 O ? ? ? ? 3.3100 -0.7214 4.543 3.396 0.122 26 bmst000322 1 O27 O ? ? ? ? 3.5779 4.2785 -6.162 -2.277 1.092 27 bmst000322 1 O28 O ? ? ? ? 2.7119 2.7785 -4.501 -2.078 -3.274 28 bmst000322 1 C29 C ? ? ? ? 3.8101 -3.3196 5.013 -0.342 0.391 29 bmst000322 1 C30 C ? ? ? ? 5.3100 -4.1856 3.109 -1.990 0.982 30 bmst000322 1 O31 O ? ? ? ? 2.3100 -2.4536 6.600 1.468 -0.047 31 bmst000322 1 O32 O ? ? ? ? 3.3101 -4.1856 5.758 -1.217 -0.465 32 bmst000322 1 N33 N ? ? ? ? 4.8100 -5.0516 1.647 -2.123 0.945 33 bmst000322 1 H34 H ? ? ? ? 7.5790 1.5885 -1.578 0.877 -1.517 34 bmst000322 1 H35 H ? ? ? ? 5.6391 0.4685 0.403 0.640 0.763 35 bmst000322 1 H36 H ? ? ? ? 8.4450 0.4685 -1.618 2.406 1.115 36 bmst000322 1 H37 H ? ? ? ? 6.1760 -0.8415 0.939 1.933 -1.940 37 bmst000322 1 H38 H ? ? ? ? 4.7730 0.9685 0.889 -1.099 -0.369 38 bmst000322 1 H39 H ? ? ? ? 6.7129 3.0885 -1.771 -1.356 -1.181 39 bmst000322 1 H40 H ? ? ? ? 8.1201 -0.8041 -1.122 3.476 -1.712 40 bmst000322 1 H41 H ? ? ? ? 8.5186 -0.1138 -1.290 4.458 -0.257 41 bmst000322 1 H42 H ? ? ? ? 9.3110 0.9685 -3.717 1.778 0.148 42 bmst000322 1 H43 H ? ? ? ? 8.7741 1.8985 -3.397 2.628 -1.192 43 bmst000322 1 H44 H ? ? ? ? 6.6036 -1.1599 0.674 3.362 0.751 44 bmst000322 1 H45 H ? ? ? ? 6.7129 3.4685 -2.451 -3.253 0.077 45 bmst000322 1 H46 H ? ? ? ? 4.5000 -1.0506 2.376 2.292 1.363 46 bmst000322 1 H47 H ? ? ? ? 8.1620 -1.5875 1.202 4.455 -1.904 47 bmst000322 1 H48 H ? ? ? ? 7.2321 -2.1244 2.298 4.296 -0.713 48 bmst000322 1 H49 H ? ? ? ? 4.4439 2.1585 -5.652 -1.318 -1.134 49 bmst000322 1 H50 H ? ? ? ? 5.8469 4.5885 -3.965 -1.224 1.757 50 bmst000322 1 H51 H ? ? ? ? 7.0420 4.8985 -1.784 -2.596 2.409 51 bmst000322 1 H52 H ? ? ? ? 3.1900 -1.5875 4.765 2.059 1.693 52 bmst000322 1 H53 H ? ? ? ? 3.9070 3.4685 -4.896 -3.699 0.266 53 bmst000322 1 H54 H ? ? ? ? 3.1794 1.8036 -3.519 -3.349 -1.937 54 bmst000322 1 H55 H ? ? ? ? 3.9765 1.8036 -5.272 -3.594 -2.058 55 bmst000322 1 H56 H ? ? ? ? 4.7730 5.5885 -4.495 -2.860 3.257 56 bmst000322 1 H57 H ? ? ? ? 5.8469 5.5885 -3.838 -4.075 2.386 57 bmst000322 1 H58 H ? ? ? ? 5.4300 -3.3195 3.127 -0.586 -0.634 58 bmst000322 1 H59 H ? ? ? ? 3.0000 -2.9905 4.906 1.098 -1.196 59 bmst000322 1 H60 H ? ? ? ? 2.6900 -0.7214 5.492 3.532 -0.036 60 bmst000322 1 H61 H ? ? ? ? 3.5779 4.8985 -6.894 -2.552 0.518 61 bmst000322 1 H62 H ? ? ? ? 2.1750 2.4685 -4.229 -2.663 -3.997 62 bmst000322 1 H63 H ? ? ? ? 4.1201 -3.8565 5.400 -0.390 1.420 63 bmst000322 1 H64 H ? ? ? ? 5.7849 -4.5841 3.544 -2.780 0.358 64 bmst000322 1 H65 H ? ? ? ? 5.7849 -3.7870 3.530 -2.091 1.997 65 bmst000322 1 H66 H ? ? ? ? 2.0000 -2.9905 7.108 0.799 -0.535 66 bmst000322 1 H67 H ? ? ? ? 2.6900 -4.1856 5.946 -2.033 0.022 67 bmst000322 1 H68 H ? ? ? ? 5.1200 -5.5885 1.214 -1.602 1.703 68 bmst000322 1 H69 H ? ? ? ? 4.1900 -5.0516 1.340 -3.086 1.049 69 bmst000322 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 ? bmst000322 1 C2 C2 ? bmst000322 1 O3 O3 ? bmst000322 1 C4 C4 ? bmst000322 1 C5 C5 ? bmst000322 1 O6 O6 ? bmst000322 1 C7 C7 ? bmst000322 1 C8 C8 ? bmst000322 1 N9 N9 ? bmst000322 1 O10 O10 ? bmst000322 1 C11 C11 ? bmst000322 1 O12 O12 ? bmst000322 1 C13 C13 ? bmst000322 1 C14 C14 ? bmst000322 1 N15 N15 ? bmst000322 1 C16 C16 ? bmst000322 1 C17 C17 ? bmst000322 1 O18 O18 ? bmst000322 1 O19 O19 ? bmst000322 1 C20 C20 ? bmst000322 1 C21 C21 ? bmst000322 1 C22 C22 ? bmst000322 1 N23 N23 ? bmst000322 1 C24 C24 ? bmst000322 1 C25 C25 ? bmst000322 1 O26 O26 ? bmst000322 1 O27 O27 ? bmst000322 1 O28 O28 ? bmst000322 1 C29 C29 ? bmst000322 1 C30 C30 ? bmst000322 1 O31 O31 ? bmst000322 1 O32 O32 ? bmst000322 1 N33 N33 ? bmst000322 1 H34 H34 ? bmst000322 1 H35 H35 ? bmst000322 1 H36 H36 ? bmst000322 1 H37 H37 ? bmst000322 1 H38 H38 ? bmst000322 1 H39 H39 ? bmst000322 1 H40 H40 ? bmst000322 1 H41 H41 ? bmst000322 1 H42 H42 ? bmst000322 1 H43 H43 ? bmst000322 1 H44 H44 ? bmst000322 1 H45 H45 ? bmst000322 1 H46 H46 ? bmst000322 1 H47 H47 ? bmst000322 1 H48 H48 ? bmst000322 1 H49 H49 ? bmst000322 1 H50 H50 ? bmst000322 1 H51 H51 ? bmst000322 1 H52 H52 ? bmst000322 1 H53 H53 ? bmst000322 1 H54 H54 ? bmst000322 1 H55 H55 ? bmst000322 1 H56 H56 ? bmst000322 1 H57 H57 ? bmst000322 1 H58 H58 ? bmst000322 1 H59 H59 ? bmst000322 1 H60 H60 ? bmst000322 1 H61 H61 ? bmst000322 1 H62 H62 ? bmst000322 1 H63 H63 ? bmst000322 1 H64 H64 ? bmst000322 1 H65 H65 ? bmst000322 1 H66 H66 ? bmst000322 1 H67 H67 ? bmst000322 1 H68 H68 ? bmst000322 1 H69 H69 ? bmst000322 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 ? bmst000322 1 2 covalent SING C1 O3 ? bmst000322 1 3 covalent SING C1 C4 ? bmst000322 1 4 covalent SING C1 H34 ? bmst000322 1 5 covalent SING C2 C5 ? bmst000322 1 6 covalent SING C2 O6 ? bmst000322 1 7 covalent SING C2 H35 ? bmst000322 1 8 covalent SING O3 C7 ? bmst000322 1 9 covalent SING C4 C8 ? bmst000322 1 10 covalent SING C4 N9 ? bmst000322 1 11 covalent SING C4 H36 ? bmst000322 1 12 covalent SING C5 O10 ? bmst000322 1 13 covalent SING C5 C11 ? bmst000322 1 14 covalent SING C5 H37 ? bmst000322 1 15 covalent SING O6 H38 ? bmst000322 1 16 covalent SING C7 O12 ? bmst000322 1 17 covalent SING C7 C13 ? bmst000322 1 18 covalent SING C7 H39 ? bmst000322 1 19 covalent SING C8 C11 ? bmst000322 1 20 covalent SING C8 H40 ? bmst000322 1 21 covalent SING C8 H41 ? bmst000322 1 22 covalent SING N9 H42 ? bmst000322 1 23 covalent SING N9 H43 ? bmst000322 1 24 covalent SING O10 C14 ? bmst000322 1 25 covalent SING C11 N15 ? bmst000322 1 26 covalent SING C11 H44 ? bmst000322 1 27 covalent SING O12 C16 ? bmst000322 1 28 covalent SING C13 C17 ? bmst000322 1 29 covalent SING C13 O18 ? bmst000322 1 30 covalent SING C13 H45 ? bmst000322 1 31 covalent SING C14 O19 ? bmst000322 1 32 covalent SING C14 C20 ? bmst000322 1 33 covalent SING C14 H46 ? bmst000322 1 34 covalent SING N15 H47 ? bmst000322 1 35 covalent SING N15 H48 ? bmst000322 1 36 covalent SING C16 C21 ? bmst000322 1 37 covalent SING C16 C22 ? bmst000322 1 38 covalent SING C16 H49 ? bmst000322 1 39 covalent SING C17 C21 ? bmst000322 1 40 covalent SING C17 N23 ? bmst000322 1 41 covalent SING C17 H50 ? bmst000322 1 42 covalent SING O18 H51 ? bmst000322 1 43 covalent SING O19 C24 ? bmst000322 1 44 covalent SING C20 C25 ? bmst000322 1 45 covalent SING C20 O26 ? bmst000322 1 46 covalent SING C20 H52 ? bmst000322 1 47 covalent SING C21 O27 ? bmst000322 1 48 covalent SING C21 H53 ? bmst000322 1 49 covalent SING C22 O28 ? bmst000322 1 50 covalent SING C22 H54 ? bmst000322 1 51 covalent SING C22 H55 ? bmst000322 1 52 covalent SING N23 H56 ? bmst000322 1 53 covalent SING N23 H57 ? bmst000322 1 54 covalent SING C24 C29 ? bmst000322 1 55 covalent SING C24 C30 ? bmst000322 1 56 covalent SING C24 H58 ? bmst000322 1 57 covalent SING C25 C29 ? bmst000322 1 58 covalent SING C25 O31 ? bmst000322 1 59 covalent SING C25 H59 ? bmst000322 1 60 covalent SING O26 H60 ? bmst000322 1 61 covalent SING O27 H61 ? bmst000322 1 62 covalent SING O28 H62 ? bmst000322 1 63 covalent SING C29 O32 ? bmst000322 1 64 covalent SING C29 H63 ? bmst000322 1 65 covalent SING C30 N33 ? bmst000322 1 66 covalent SING C30 H64 ? bmst000322 1 67 covalent SING C30 H65 ? bmst000322 1 68 covalent SING O31 H66 ? bmst000322 1 69 covalent SING O32 H67 ? bmst000322 1 70 covalent SING N33 H68 ? bmst000322 1 71 covalent SING N33 H69 ? bmst000322 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 4946 sid ? Kanamycin ? 'matching entry' ? bmst000322 1 no PubChem 439581 cid ? Kanamycin ? 'matching entry' ? bmst000322 1 no KEGG C01822 'compound ID' ? Kanamycin ? 'matching entry' ? bmst000322 1 no 'CAS Registry' 59-01-8 'registry number' ? Kanamycin ? 'matching entry' ? bmst000322 1 no CHEBI 17630 ? ? Kanamycin ? 'matching entry' ? bmst000322 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 bmst000322 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000322 _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 bmst000322 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000322 1 'chemical shift calculation' bmst000322 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 bmst000322 _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 ? bmst000322 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000322 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000322 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000322 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 bmst000322 _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 bmst000322 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 bmst000322 _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 ? 91.857 ? kanamycin ? ? bmst000322 1 2 1 1 1 1 C2 C ? 73.137 ? kanamycin ? ? bmst000322 1 3 1 1 1 1 C4 C ? 49.806 ? kanamycin ? ? bmst000322 1 4 1 1 1 1 C5 C ? 89.171 ? kanamycin ? ? bmst000322 1 5 1 1 1 1 C7 C ? 102.253 ? kanamycin ? ? bmst000322 1 6 1 1 1 1 C8 C ? 34.041 ? kanamycin ? ? bmst000322 1 7 1 1 1 1 N9 N ? 41.552 ? kanamycin ? ? bmst000322 1 8 1 1 1 1 C11 C ? 44.800 ? kanamycin ? ? bmst000322 1 9 1 1 1 1 C13 C ? 67.772 ? kanamycin ? ? bmst000322 1 10 1 1 1 1 C14 C ? 93.915 ? kanamycin ? ? bmst000322 1 11 1 1 1 1 N15 N ? 40.137 ? kanamycin ? ? bmst000322 1 12 1 1 1 1 C16 C ? 81.623 ? kanamycin ? ? bmst000322 1 13 1 1 1 1 C17 C ? 50.599 ? kanamycin ? ? bmst000322 1 14 1 1 1 1 C20 C ? 73.850 ? kanamycin ? ? bmst000322 1 15 1 1 1 1 C21 C ? 81.103 ? kanamycin ? ? bmst000322 1 16 1 1 1 1 C22 C ? 66.610 ? kanamycin ? ? bmst000322 1 17 1 1 1 1 N23 N ? 34.051 ? kanamycin ? ? bmst000322 1 18 1 1 1 1 C24 C ? 70.570 ? kanamycin ? ? bmst000322 1 19 1 1 1 1 C25 C ? 72.665 ? kanamycin ? ? bmst000322 1 20 1 1 1 1 C29 C ? 75.534 ? kanamycin ? ? bmst000322 1 21 1 1 1 1 C30 C ? 41.092 ? kanamycin ? ? bmst000322 1 22 1 1 1 1 N33 N ? 29.763 ? kanamycin ? ? bmst000322 1 23 1 1 1 1 H34 H ? 3.756 ? kanamycin ? ? bmst000322 1 24 1 1 1 1 H35 H ? 4.822 ? kanamycin ? ? bmst000322 1 25 1 1 1 1 H36 H ? 3.645 ? kanamycin ? ? bmst000322 1 26 1 1 1 1 H37 H ? 4.217 ? kanamycin ? ? bmst000322 1 27 1 1 1 1 H38 H ? 7.943 ? kanamycin ? ? bmst000322 1 28 1 1 1 1 H39 H ? 6.737 ? kanamycin ? ? bmst000322 1 29 1 1 1 1 H40 H ? 1.689 ? kanamycin ? ? bmst000322 1 30 1 1 1 1 H41 H ? 3.456 ? kanamycin ? ? bmst000322 1 31 1 1 1 1 H42 H ? 2.532 ? kanamycin ? ? bmst000322 1 32 1 1 1 1 H43 H ? 0.013 ? kanamycin ? ? bmst000322 1 33 1 1 1 1 H44 H ? 3.837 ? kanamycin ? ? bmst000322 1 34 1 1 1 1 H45 H ? 3.603 ? kanamycin ? ? bmst000322 1 35 1 1 1 1 H46 H ? 6.389 ? kanamycin ? ? bmst000322 1 36 1 1 1 1 H47 H ? -0.209 ? kanamycin ? ? bmst000322 1 37 1 1 1 1 H48 H ? 2.725 ? kanamycin ? ? bmst000322 1 38 1 1 1 1 H49 H ? 4.907 ? kanamycin ? ? bmst000322 1 39 1 1 1 1 H50 H ? 4.054 ? kanamycin ? ? bmst000322 1 40 1 1 1 1 H51 H ? 4.333 ? kanamycin ? ? bmst000322 1 41 1 1 1 1 H52 H ? 4.503 ? kanamycin ? ? bmst000322 1 42 1 1 1 1 H53 H ? 3.104 ? kanamycin ? ? bmst000322 1 43 1 1 1 1 H54 H ? 4.418 ? kanamycin ? ? bmst000322 1 44 1 1 1 1 H55 H ? 4.128 ? kanamycin ? ? bmst000322 1 45 1 1 1 1 H56 H ? 2.295 ? kanamycin ? ? bmst000322 1 46 1 1 1 1 H57 H ? -0.097 ? kanamycin ? ? bmst000322 1 47 1 1 1 1 H58 H ? 5.712 ? kanamycin ? ? bmst000322 1 48 1 1 1 1 H59 H ? 5.126 ? kanamycin ? ? bmst000322 1 49 1 1 1 1 H60 H ? 2.172 ? kanamycin ? ? bmst000322 1 50 1 1 1 1 H61 H ? 0.511 ? kanamycin ? ? bmst000322 1 51 1 1 1 1 H62 H ? 0.150 ? kanamycin ? ? bmst000322 1 52 1 1 1 1 H63 H ? 3.740 ? kanamycin ? ? bmst000322 1 53 1 1 1 1 H64 H ? 3.536 ? kanamycin ? ? bmst000322 1 54 1 1 1 1 H65 H ? 3.555 ? kanamycin ? ? bmst000322 1 55 1 1 1 1 H66 H ? 2.197 ? kanamycin ? ? bmst000322 1 56 1 1 1 1 H67 H ? 0.464 ? kanamycin ? ? bmst000322 1 57 1 1 1 1 H68 H ? 2.514 ? kanamycin ? ? bmst000322 1 58 1 1 1 1 H69 H ? 1.536 ? kanamycin ? ? bmst000322 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 bmst000322 _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 bmst000322 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 -1.304 0.994 -0.459 bmst000322 1 1 2 1 1 1 1 C2 1 1 C2 C 0.206 0.757 -0.310 bmst000322 1 1 3 1 1 1 1 O3 1 1 O3 O -1.994 0.005 0.327 bmst000322 1 1 4 1 1 1 1 C4 1 1 C4 C -1.784 2.371 0.028 bmst000322 1 1 5 1 1 1 1 C5 1 1 C5 C 1.026 1.943 -0.846 bmst000322 1 1 6 1 1 1 1 O6 1 1 O6 O 0.558 -0.424 -1.015 bmst000322 1 1 7 1 1 1 1 C7 1 1 C7 C -2.428 -1.135 -0.334 bmst000322 1 1 8 1 1 1 1 C8 1 1 C8 C -0.953 3.483 -0.622 bmst000322 1 1 9 1 1 1 1 N9 1 1 N9 N -3.216 2.602 -0.186 bmst000322 1 1 10 1 1 1 1 O10 1 1 O10 O 2.447 1.774 -0.644 bmst000322 1 1 11 1 1 1 1 C11 1 1 C11 C 0.547 3.322 -0.340 bmst000322 1 1 12 1 1 1 1 O12 1 1 O12 O -3.750 -0.832 -0.824 bmst000322 1 1 13 1 1 1 1 C13 1 1 C13 C -2.477 -2.318 0.666 bmst000322 1 1 14 1 1 1 1 C14 1 1 C14 C 2.939 1.673 0.658 bmst000322 1 1 15 1 1 1 1 N15 1 1 N15 N 1.303 4.451 -0.887 bmst000322 1 1 16 1 1 1 1 C16 1 1 C16 C -4.727 -1.860 -0.907 bmst000322 1 1 17 1 1 1 1 C17 1 1 C17 C -3.813 -2.256 1.424 bmst000322 1 1 18 1 1 1 1 O18 1 1 O18 O -1.385 -2.309 1.559 bmst000322 1 1 19 1 1 1 1 O19 1 1 O19 O 2.850 0.353 1.194 bmst000322 1 1 20 1 1 1 1 C20 1 1 C20 C 4.417 2.088 0.647 bmst000322 1 1 21 1 1 1 1 C21 1 1 C21 C -4.935 -2.609 0.447 bmst000322 1 1 22 1 1 1 1 C22 1 1 C22 C -4.479 -2.825 -2.072 bmst000322 1 1 23 1 1 1 1 N23 1 1 N23 N -3.729 -3.090 2.628 bmst000322 1 1 24 1 1 1 1 C24 1 1 C24 C 3.507 -0.641 0.391 bmst000322 1 1 25 1 1 1 1 C25 1 1 C25 C 5.235 1.072 -0.148 bmst000322 1 1 26 1 1 1 1 O26 1 1 O26 O 4.543 3.396 0.122 bmst000322 1 1 27 1 1 1 1 O27 1 1 O27 O -6.162 -2.277 1.092 bmst000322 1 1 28 1 1 1 1 O28 1 1 O28 O -4.501 -2.078 -3.274 bmst000322 1 1 29 1 1 1 1 C29 1 1 C29 C 5.013 -0.342 0.391 bmst000322 1 1 30 1 1 1 1 C30 1 1 C30 C 3.109 -1.990 0.982 bmst000322 1 1 31 1 1 1 1 O31 1 1 O31 O 6.600 1.468 -0.047 bmst000322 1 1 32 1 1 1 1 O32 1 1 O32 O 5.758 -1.217 -0.465 bmst000322 1 1 33 1 1 1 1 N33 1 1 N33 N 1.647 -2.123 0.945 bmst000322 1 1 34 1 1 1 1 H34 1 1 H34 H -1.578 0.877 -1.517 bmst000322 1 1 35 1 1 1 1 H35 1 1 H35 H 0.403 0.640 0.763 bmst000322 1 1 36 1 1 1 1 H36 1 1 H36 H -1.618 2.406 1.115 bmst000322 1 1 37 1 1 1 1 H37 1 1 H37 H 0.939 1.933 -1.940 bmst000322 1 1 38 1 1 1 1 H38 1 1 H38 H 0.889 -1.099 -0.369 bmst000322 1 1 39 1 1 1 1 H39 1 1 H39 H -1.771 -1.356 -1.181 bmst000322 1 1 40 1 1 1 1 H40 1 1 H40 H -1.122 3.476 -1.712 bmst000322 1 1 41 1 1 1 1 H41 1 1 H41 H -1.290 4.458 -0.257 bmst000322 1 1 42 1 1 1 1 H42 1 1 H42 H -3.717 1.778 0.148 bmst000322 1 1 43 1 1 1 1 H43 1 1 H43 H -3.397 2.628 -1.192 bmst000322 1 1 44 1 1 1 1 H44 1 1 H44 H 0.674 3.362 0.751 bmst000322 1 1 45 1 1 1 1 H45 1 1 H45 H -2.451 -3.253 0.077 bmst000322 1 1 46 1 1 1 1 H46 1 1 H46 H 2.376 2.292 1.363 bmst000322 1 1 47 1 1 1 1 H47 1 1 H47 H 1.202 4.455 -1.904 bmst000322 1 1 48 1 1 1 1 H48 1 1 H48 H 2.298 4.296 -0.713 bmst000322 1 1 49 1 1 1 1 H49 1 1 H49 H -5.652 -1.318 -1.134 bmst000322 1 1 50 1 1 1 1 H50 1 1 H50 H -3.965 -1.224 1.757 bmst000322 1 1 51 1 1 1 1 H51 1 1 H51 H -1.784 -2.596 2.409 bmst000322 1 1 52 1 1 1 1 H52 1 1 H52 H 4.765 2.059 1.693 bmst000322 1 1 53 1 1 1 1 H53 1 1 H53 H -4.896 -3.699 0.266 bmst000322 1 1 54 1 1 1 1 H54 1 1 H54 H -3.519 -3.349 -1.937 bmst000322 1 1 55 1 1 1 1 H55 1 1 H55 H -5.272 -3.594 -2.058 bmst000322 1 1 56 1 1 1 1 H56 1 1 H56 H -4.495 -2.860 3.257 bmst000322 1 1 57 1 1 1 1 H57 1 1 H57 H -3.838 -4.075 2.386 bmst000322 1 1 58 1 1 1 1 H58 1 1 H58 H 3.127 -0.586 -0.634 bmst000322 1 1 59 1 1 1 1 H59 1 1 H59 H 4.906 1.098 -1.196 bmst000322 1 1 60 1 1 1 1 H60 1 1 H60 H 5.492 3.532 -0.036 bmst000322 1 1 61 1 1 1 1 H61 1 1 H61 H -6.894 -2.552 0.518 bmst000322 1 1 62 1 1 1 1 H62 1 1 H62 H -4.229 -2.663 -3.997 bmst000322 1 1 63 1 1 1 1 H63 1 1 H63 H 5.400 -0.390 1.420 bmst000322 1 1 64 1 1 1 1 H64 1 1 H64 H 3.544 -2.780 0.358 bmst000322 1 1 65 1 1 1 1 H65 1 1 H65 H 3.530 -2.091 1.997 bmst000322 1 1 66 1 1 1 1 H66 1 1 H66 H 7.108 0.799 -0.535 bmst000322 1 1 67 1 1 1 1 H67 1 1 H67 H 5.946 -2.033 0.022 bmst000322 1 1 68 1 1 1 1 H68 1 1 H68 H 1.214 -1.602 1.703 bmst000322 1 1 69 1 1 1 1 H69 1 1 H69 H 1.340 -3.086 1.049 bmst000322 1 stop_ save_