data_bmse001028 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001028 _Entry.Title L_alpha_phosphatidyl_DL_glycerol _Entry.Version_type update _Entry.Submission_date 2011-08-26 _Entry.Accession_date 2013-02-19 _Entry.Last_release_date 2013-03-06 _Entry.Original_release_date 2013-02-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001028 _Entry.BMRB_internal_directory_name L_alpha_phosphatidyl_DL_glycerol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse001028 2 Mark Anderson ? E. bmse001028 3 John Markley ? L. bmse001028 4 Melanie Ulrich M. E. bmse001028 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse001028 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse001028 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2013-02-19 2011-08-26 original BMRB 'Original spectra from BMRB' bmse001028 2 2013-02-22 2011-08-26 update BMRB 'Updating assignments with fixed assignment file' bmse001028 3 2013-03-06 2011-08-26 update BMRB 'Added PubChem SID 160963347 to database loop' bmse001028 4 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001028 5 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001028 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001028 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse001028 1 2 T. Barrett T. ? bmse001028 1 3 D. Benson D. A. bmse001028 1 4 S. Bryant S. H. bmse001028 1 5 K. Canese K. ? bmse001028 1 6 V. Chetvenin V. ? bmse001028 1 7 D. Church D. M. bmse001028 1 8 M. DiCuccio M. ? bmse001028 1 9 R. Edgar R. ? bmse001028 1 10 S. Federhen S. ? bmse001028 1 11 L. Geer L. Y. bmse001028 1 12 W. Helmberg W. ? bmse001028 1 13 Y. Kapustin Y. ? bmse001028 1 14 D. Kenton D. L. bmse001028 1 15 O. Khovayko O. ? bmse001028 1 16 D. Lipman D. J. bmse001028 1 17 T. Madden T. L. bmse001028 1 18 D. Maglott D. R. bmse001028 1 19 J. Ostell J. ? bmse001028 1 20 K. Pruitt K. D. bmse001028 1 21 G. Schuler G. D. bmse001028 1 22 L. Schriml L. M. bmse001028 1 23 E. Sequeira E. ? bmse001028 1 24 S. Sherry S. T. bmse001028 1 25 K. Sirotkin K. ? bmse001028 1 26 A. Souvorov A. ? bmse001028 1 27 G. Starchenko G. ? bmse001028 1 28 T. Suzek T. O. bmse001028 1 29 R. Tatusov R. ? bmse001028 1 30 T. Tatusova T. A. bmse001028 1 31 L. Bagner L. ? bmse001028 1 32 E. Yaschenko E. ? bmse001028 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001028 _Assembly.ID 1 _Assembly.Name L-alpha-Phosphatidyl-DL-glycerol _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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.Entry_ID _Entity_assembly.Assembly_ID 1 L-alpha-Phosphatidyl-DL-glycerol 1 $L-alpha-Phosphatidyl-DL-glycerol yes native no no bmse001028 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L-alpha-Phosphatidyl-DL-glycerol _Entity.Sf_category entity _Entity.Sf_framecode L-alpha-Phosphatidyl-DL-glycerol _Entity.Entry_ID bmse001028 _Entity.ID 1 _Entity.Name L-alpha-Phosphatidyl-DL-glycerol _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 bmse001028 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse001028 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $L-alpha-Phosphatidyl-DL-glycerol 'not applicable' bmse001028 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse001028 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $L-alpha-Phosphatidyl-DL-glycerol 'chemical synthesis' bmse001028 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 bmse001028 _Chem_comp.ID 1 _Chem_comp.Name L-alpha-Phosphatidyl-DL-glycerol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse001028 _Chem_comp.InChI_code InChI=1S/C78H143O12P/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-77(81)89-73(69-85-75(79)65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)71-87-91(83,84)88-72-74(70-86-76(80)66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)90-78(82)68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,37-38,73-74H,5-20,23-24,27-32,35-36,39-72H2,1-4H3,(H,83,84)/b25-21-,26-22-,37-33-,38-34-/t73-,74-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C78 H143 O12 P' _Chem_comp.Formula_weight 1303.936581 _Chem_comp.Formula_mono_iso_wt_nat 1303.0317165655 _Chem_comp.Formula_mono_iso_wt_13C 1381.2933939139 _Chem_comp.Formula_mono_iso_wt_15N 1303.0317165655 _Chem_comp.Formula_mono_iso_wt_13C_15N 1381.2933939139 _Chem_comp.Image_file_name bmse001028.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_format MDL _Chem_comp.Struct_file_name bmse001028.mol _Chem_comp.Struct_file_format mol _Chem_comp.Details ; The long chain fatty acids for this molecule are not the only possibilities for the R groups. They were added here because NMR-STAR does not currently support generalized R-groups. (21 Feb. 2013) ; loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID L-alpha-Phosphatidyl-DL-glycerol synonym bmse001028 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C78H143O12P/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-77(81)89-73(69-85-75(79)65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)71-87-91(83,84)88-72-74(70-86-76(80)66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)90-78(82)68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,37-38,73-74H,5-20,23-24,27-32,35-36,39-72H2,1-4H3,(H,83,84)/b25-21-,26-22-,37-33-,38-34- ; INCHI na na bmse001028 1 InChI=1S/C78H143O12P/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-77(81)89-73(69-85-75(79)65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)71-87-91(83,84)88-72-74(70-86-76(80)66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)90-78(82)68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,37-38,73-74H,5-20,23-24,27-32,35-36,39-72H2,1-4H3,(H,83,84)/b25-21-,26-22-,37-33-,38-34-/t73-,74-/m1/s1 INCHI ALATIS 3.003 bmse001028 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 L-alpha-Phosphatidyl-DL-glycerol PUBCHEM_IUPAC_NAME bmse001028 1 L-alpha-Phosphatidyl-DL-glycerol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001028 1 L-alpha-Phosphatidyl-DL-glycerol PUBCHEM_IUPAC_OPENEYE_NAME bmse001028 1 L-alpha-Phosphatidyl-DL-glycerol PUBCHEM_IUPAC_CAS_NAME bmse001028 1 L-alpha-Phosphatidyl-DL-glycerol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001028 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical ; [P](O)(OCC(COC(CCCCCCCCC=CCC=CCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(OCC(OC(CCCCCCCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O)=O ; bmse001028 1 isomeric ; [P](O)(OCC(COC(CCCCCCCCC=CCC=CCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(OCC(OC(CCCCCCCC=CCC=CCCCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O)=O ; bmse001028 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P91 P 0.4332 0.8318 1 bmse001028 1 O83 O 0.4332 0.0068 2 bmse001028 1 O88 O 1.2719 0.8502 3 bmse001028 1 O87 O -0.4828 0.8409 4 bmse001028 1 O84 O 0.4332 1.6568 5 bmse001028 1 C71 C -1.1296 1.3634 6 bmse001028 1 C72 C 1.9504 1.2902 7 bmse001028 1 C73 C -1.8512 0.8409 8 bmse001028 1 C74 C 2.5895 0.8409 9 bmse001028 1 C70 C 3.3039 1.2534 10 bmse001028 1 O90 O 2.5895 0.0159 11 bmse001028 1 O89 O -1.8512 0.0159 12 bmse001028 1 C69 C -2.5657 1.2534 13 bmse001028 1 O85 O -3.2804 0.8409 14 bmse001028 1 O86 O 4.0184 0.8409 15 bmse001028 1 C76 C 4.7687 1.4468 16 bmse001028 1 C66 C 5.7221 1.3001 17 bmse001028 1 C75 C -4.1229 1.6851 18 bmse001028 1 C65 C -4.8013 1.0068 19 bmse001028 1 C77 C -2.5814 -0.5124 20 bmse001028 1 C67 C -3.2958 -0.0999 21 bmse001028 1 C78 C 3.2827 -0.4390 22 bmse001028 1 C68 C 3.0692 -1.2359 23 bmse001028 1 O79 O -4.1111 2.4820 24 bmse001028 1 O81 O -2.5814 -1.3374 25 bmse001028 1 O82 O 3.9972 -0.0265 26 bmse001028 1 O80 O 4.5552 2.2437 27 bmse001028 1 C51 C -5.1702 -3.8557 28 bmse001028 1 C47 C -6.3225 -4.5210 29 bmse001028 1 C55 C -5.1702 -2.5251 30 bmse001028 1 C43 C -6.3225 -5.8516 31 bmse001028 1 C59 C -4.0179 -1.8598 32 bmse001028 1 C39 C -7.4748 -6.5169 33 bmse001028 1 C63 C -4.0179 -0.5293 34 bmse001028 1 C13 C -13.2365 -5.8516 35 bmse001028 1 C9 C -13.2365 -4.5210 36 bmse001028 1 C37 C -7.4748 -7.8475 37 bmse001028 1 C17 C -12.0841 -6.5169 38 bmse001028 1 C5 C -14.3888 -3.8557 39 bmse001028 1 C33 C -8.6272 -8.5128 40 bmse001028 1 C29 C -9.7795 -7.8475 41 bmse001028 1 C21 C -12.0841 -7.8475 42 bmse001028 1 C25 C -10.9318 -8.5128 43 bmse001028 1 C1 C -14.3888 -2.5251 44 bmse001028 1 H188 H -4.8880 -4.6309 45 bmse001028 1 H189 H -4.3577 -3.7124 46 bmse001028 1 H180 H -6.6047 -3.7458 47 bmse001028 1 H181 H -7.1349 -4.6643 48 bmse001028 1 H196 H -5.4523 -1.7499 49 bmse001028 1 H197 H -5.9826 -2.6684 50 bmse001028 1 H172 H -6.0404 -6.6268 51 bmse001028 1 H173 H -5.5100 -5.7083 52 bmse001028 1 H204 H -3.7357 -2.6350 53 bmse001028 1 H205 H -3.2210 -1.6463 54 bmse001028 1 H164 H -7.7570 -5.7417 55 bmse001028 1 H165 H -8.2872 -6.6602 56 bmse001028 1 H212 H -4.3000 0.2459 57 bmse001028 1 H213 H -4.8302 -0.6726 58 bmse001028 1 H120 H -14.0489 -5.7083 59 bmse001028 1 H121 H -13.5186 -6.6268 60 bmse001028 1 H112 H -12.4240 -4.6643 61 bmse001028 1 H113 H -12.9543 -3.7458 62 bmse001028 1 H162 H -6.7604 -8.2600 63 bmse001028 1 H128 H -11.2717 -6.6602 64 bmse001028 1 H129 H -11.8020 -5.7417 65 bmse001028 1 H104 H -15.2012 -3.7124 66 bmse001028 1 H105 H -14.6709 -4.6309 67 bmse001028 1 H156 H -8.6272 -9.3378 68 bmse001028 1 H148 H -9.2492 -7.2156 69 bmse001028 1 H149 H -10.3097 -7.2156 70 bmse001028 1 H136 H -12.7986 -8.2600 71 bmse001028 1 H142 H -10.9318 -9.3378 72 bmse001028 1 H94 H -13.5638 -2.5251 73 bmse001028 1 H92 H -14.3888 -1.7002 74 bmse001028 1 H93 H -15.2137 -2.5251 75 bmse001028 1 C31 C -10.6129 4.9576 76 bmse001028 1 C35 C -11.1904 4.1601 77 bmse001028 1 C27 C -11.1342 5.9491 78 bmse001028 1 C41 C -10.2554 3.3626 79 bmse001028 1 C45 C -9.8154 2.2901 80 bmse001028 1 C49 C -8.5046 2.7301 81 bmse001028 1 C53 C -7.6979 1.9601 82 bmse001028 1 C57 C -6.2679 2.3451 83 bmse001028 1 C61 C -5.9196 1.4284 84 bmse001028 1 H152 H -9.8370 4.2665 85 bmse001028 1 H153 H -9.8370 5.3271 86 bmse001028 1 H158 H -11.9496 4.4315 87 bmse001028 1 H159 H -11.6029 3.4456 88 bmse001028 1 H144 H -11.7663 6.4794 89 bmse001028 1 H145 H -11.7663 5.4189 90 bmse001028 1 H168 H -11.0588 2.4767 91 bmse001028 1 H169 H -9.6510 3.7201 92 bmse001028 1 H176 H -10.3812 1.4488 93 bmse001028 1 H177 H -9.3207 1.4488 94 bmse001028 1 H184 H -7.9212 3.3135 95 bmse001028 1 H185 H -8.7181 3.5270 96 bmse001028 1 H192 H -8.2813 1.3767 97 bmse001028 1 H193 H -7.1146 1.3767 98 bmse001028 1 H200 H -5.2968 2.6659 99 bmse001028 1 H201 H -6.4815 3.1420 100 bmse001028 1 H208 H -5.9746 0.6951 101 bmse001028 1 H209 H -6.7165 1.2149 102 bmse001028 1 H100 H -5.1466 8.5810 103 bmse001028 1 H98 H -4.3215 9.4060 104 bmse001028 1 H99 H -5.1465 10.2309 105 bmse001028 1 H108 H -6.3338 10.2184 106 bmse001028 1 H109 H -7.2522 9.6881 107 bmse001028 1 H116 H -7.2856 7.4412 108 bmse001028 1 H117 H -6.3672 7.9714 109 bmse001028 1 H124 H -8.3297 9.0661 110 bmse001028 1 H125 H -9.2482 8.5358 111 bmse001028 1 H132 H -9.2816 6.2889 112 bmse001028 1 H133 H -8.3630 6.8192 113 bmse001028 1 H138 H -10.3257 7.9138 114 bmse001028 1 H139 H -11.2441 7.3836 115 bmse001028 1 C3 C -5.1465 9.4060 116 bmse001028 1 C7 C -6.4771 9.4060 117 bmse001028 1 C11 C -7.1424 8.2537 118 bmse001028 1 C15 C -8.4730 8.2537 119 bmse001028 1 C19 C -9.1384 7.1014 120 bmse001028 1 C23 C -10.4689 7.1014 121 bmse001028 1 C32 C 11.2016 5.0309 122 bmse001028 1 C36 C 11.7791 4.2334 123 bmse001028 1 C28 C 11.7229 6.0225 124 bmse001028 1 C42 C 10.8441 3.4359 125 bmse001028 1 C46 C 10.4041 2.3634 126 bmse001028 1 C50 C 9.2873 2.8195 127 bmse001028 1 C54 C 8.1349 2.1542 128 bmse001028 1 C58 C 6.9826 2.8195 129 bmse001028 1 C62 C 6.0154 2.2534 130 bmse001028 1 H154 H 10.4257 4.3398 131 bmse001028 1 H155 H 10.4257 5.4004 132 bmse001028 1 H160 H 12.3549 4.2481 133 bmse001028 1 H161 H 12.3549 3.1875 134 bmse001028 1 H146 H 12.3549 6.5527 135 bmse001028 1 H147 H 12.3549 5.4922 136 bmse001028 1 H170 H 11.6474 2.5501 137 bmse001028 1 H171 H 10.2396 3.7934 138 bmse001028 1 H178 H 10.9698 1.5222 139 bmse001028 1 H179 H 9.9094 1.5222 140 bmse001028 1 H186 H 8.7569 3.4514 141 bmse001028 1 H187 H 9.8175 3.4514 142 bmse001028 1 H194 H 8.6652 1.5222 143 bmse001028 1 H195 H 7.6046 1.5222 144 bmse001028 1 H202 H 6.4523 3.4514 145 bmse001028 1 H203 H 7.5128 3.4514 146 bmse001028 1 H210 H 6.9132 1.6576 147 bmse001028 1 H211 H 5.6154 2.6535 148 bmse001028 1 H101 H 5.7352 8.6544 149 bmse001028 1 H102 H 4.9101 9.4793 150 bmse001028 1 H103 H 5.7351 10.3042 151 bmse001028 1 H110 H 6.9224 10.2917 152 bmse001028 1 H111 H 7.8409 9.7615 153 bmse001028 1 H118 H 7.8742 7.5146 154 bmse001028 1 H119 H 6.9558 8.0448 155 bmse001028 1 H126 H 8.9183 9.1394 156 bmse001028 1 H127 H 9.8368 8.6092 157 bmse001028 1 H134 H 9.8702 6.3622 158 bmse001028 1 H135 H 8.9517 6.8925 159 bmse001028 1 H140 H 10.9143 7.9871 160 bmse001028 1 H141 H 11.8327 7.4569 161 bmse001028 1 C4 C 5.7351 9.4793 162 bmse001028 1 C8 C 7.0657 9.4793 163 bmse001028 1 C12 C 7.7310 8.3270 164 bmse001028 1 C16 C 9.0616 8.3271 165 bmse001028 1 C20 C 9.7270 7.1747 166 bmse001028 1 C24 C 11.0576 7.1748 167 bmse001028 1 C52 C 5.1702 -4.8222 168 bmse001028 1 C48 C 6.3225 -5.4875 169 bmse001028 1 C56 C 5.1702 -3.4916 170 bmse001028 1 C44 C 6.3225 -6.8181 171 bmse001028 1 C60 C 4.0179 -2.8263 172 bmse001028 1 C40 C 7.4748 -7.4834 173 bmse001028 1 C64 C 4.0179 -1.4957 174 bmse001028 1 C14 C 13.2365 -6.8181 175 bmse001028 1 C10 C 13.2365 -5.4875 176 bmse001028 1 C38 C 7.4748 -8.8140 177 bmse001028 1 C18 C 12.0841 -7.4834 178 bmse001028 1 C6 C 14.3888 -4.8222 179 bmse001028 1 C34 C 8.6272 -9.4792 180 bmse001028 1 C30 C 9.7795 -8.8140 181 bmse001028 1 C22 C 12.0841 -8.8140 182 bmse001028 1 C26 C 10.9318 -9.4792 183 bmse001028 1 C2 C 14.3888 -3.4916 184 bmse001028 1 H190 H 4.8880 -5.5974 185 bmse001028 1 H191 H 4.3577 -4.6789 186 bmse001028 1 H182 H 6.6047 -4.7123 187 bmse001028 1 H183 H 7.1349 -5.6308 188 bmse001028 1 H198 H 5.4523 -2.7164 189 bmse001028 1 H199 H 5.9826 -3.6349 190 bmse001028 1 H174 H 6.0404 -7.5933 191 bmse001028 1 H175 H 5.5100 -6.6748 192 bmse001028 1 H206 H 3.7357 -3.6015 193 bmse001028 1 H207 H 3.2054 -2.6830 194 bmse001028 1 H166 H 7.7570 -6.7082 195 bmse001028 1 H167 H 8.2872 -7.6267 196 bmse001028 1 H214 H 4.3000 -0.7205 197 bmse001028 1 H215 H 4.8302 -1.6390 198 bmse001028 1 H122 H 14.0489 -6.6748 199 bmse001028 1 H123 H 13.5186 -7.5933 200 bmse001028 1 H114 H 12.4240 -5.6308 201 bmse001028 1 H115 H 12.9543 -4.7123 202 bmse001028 1 H163 H 6.7604 -9.2264 203 bmse001028 1 H130 H 11.2717 -7.6267 204 bmse001028 1 H131 H 11.8020 -6.7082 205 bmse001028 1 H106 H 15.2012 -4.6789 206 bmse001028 1 H107 H 14.6709 -5.5974 207 bmse001028 1 H157 H 8.6272 -10.3042 208 bmse001028 1 H150 H 9.2492 -8.1821 209 bmse001028 1 H151 H 10.3097 -8.1821 210 bmse001028 1 H137 H 12.7986 -9.2264 211 bmse001028 1 H143 H 10.9318 -10.3042 212 bmse001028 1 H97 H 13.5638 -3.4916 213 bmse001028 1 H95 H 14.3888 -2.6666 214 bmse001028 1 H96 H 15.2137 -3.4916 215 bmse001028 1 H224 H -2.9679 1.8318 216 bmse001028 1 H225 H -1.9823 1.8367 217 bmse001028 1 H228 H -0.5338 1.7478 218 bmse001028 1 H229 H -1.4321 1.8762 219 bmse001028 1 H230 H 2.3629 1.7847 220 bmse001028 1 H231 H 1.6452 1.8854 221 bmse001028 1 H226 H 2.9281 1.8028 222 bmse001028 1 H227 H 3.7164 1.8028 223 bmse001028 1 H220 H -3.5433 0.3579 224 bmse001028 1 H221 H -2.8224 0.2634 225 bmse001028 1 H222 H 2.4373 -0.9857 226 bmse001028 1 H223 H 2.8740 -1.8128 227 bmse001028 1 H216 H -5.0730 0.5334 228 bmse001028 1 H217 H -4.4077 0.8482 229 bmse001028 1 H218 H 5.7221 0.4751 230 bmse001028 1 H219 H 6.4365 0.8876 231 bmse001028 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P91 P1 BMRB bmse001028 1 O83 O2 BMRB bmse001028 1 O88 O3 BMRB bmse001028 1 O87 O4 BMRB bmse001028 1 O84 O5 BMRB bmse001028 1 C71 C6 BMRB bmse001028 1 C72 C7 BMRB bmse001028 1 C73 C8 BMRB bmse001028 1 C74 C9 BMRB bmse001028 1 C70 C10 BMRB bmse001028 1 O90 O11 BMRB bmse001028 1 O89 O12 BMRB bmse001028 1 C69 C13 BMRB bmse001028 1 O85 O14 BMRB bmse001028 1 O86 O15 BMRB bmse001028 1 C76 C16 BMRB bmse001028 1 C66 C17 BMRB bmse001028 1 C75 C18 BMRB bmse001028 1 C65 C19 BMRB bmse001028 1 C77 C20 BMRB bmse001028 1 C67 C21 BMRB bmse001028 1 C78 C22 BMRB bmse001028 1 C68 C23 BMRB bmse001028 1 O79 O24 BMRB bmse001028 1 O81 O25 BMRB bmse001028 1 O82 O26 BMRB bmse001028 1 O80 O27 BMRB bmse001028 1 C51 C28 BMRB bmse001028 1 C47 C29 BMRB bmse001028 1 C55 C30 BMRB bmse001028 1 C43 C31 BMRB bmse001028 1 C59 C32 BMRB bmse001028 1 C39 C33 BMRB bmse001028 1 C63 C34 BMRB bmse001028 1 C13 C35 BMRB bmse001028 1 C9 C36 BMRB bmse001028 1 C37 C37 BMRB bmse001028 1 C17 C38 BMRB bmse001028 1 C5 C39 BMRB bmse001028 1 C33 C40 BMRB bmse001028 1 C29 C41 BMRB bmse001028 1 C21 C42 BMRB bmse001028 1 C25 C43 BMRB bmse001028 1 C1 C44 BMRB bmse001028 1 H188 H45 BMRB bmse001028 1 H189 H46 BMRB bmse001028 1 H180 H47 BMRB bmse001028 1 H181 H48 BMRB bmse001028 1 H196 H49 BMRB bmse001028 1 H197 H50 BMRB bmse001028 1 H172 H51 BMRB bmse001028 1 H173 H52 BMRB bmse001028 1 H204 H53 BMRB bmse001028 1 H205 H54 BMRB bmse001028 1 H164 H55 BMRB bmse001028 1 H165 H56 BMRB bmse001028 1 H212 H57 BMRB bmse001028 1 H213 H58 BMRB bmse001028 1 H120 H59 BMRB bmse001028 1 H121 H60 BMRB bmse001028 1 H112 H61 BMRB bmse001028 1 H113 H62 BMRB bmse001028 1 H162 H63 BMRB bmse001028 1 H128 H64 BMRB bmse001028 1 H129 H65 BMRB bmse001028 1 H104 H66 BMRB bmse001028 1 H105 H67 BMRB bmse001028 1 H156 H68 BMRB bmse001028 1 H148 H69 BMRB bmse001028 1 H149 H70 BMRB bmse001028 1 H136 H71 BMRB bmse001028 1 H142 H72 BMRB bmse001028 1 H94 H73 BMRB bmse001028 1 H92 H74 BMRB bmse001028 1 H93 H75 BMRB bmse001028 1 C31 C76 BMRB bmse001028 1 C35 C77 BMRB bmse001028 1 C27 C78 BMRB bmse001028 1 C41 C79 BMRB bmse001028 1 C45 C80 BMRB bmse001028 1 C49 C81 BMRB bmse001028 1 C53 C82 BMRB bmse001028 1 C57 C83 BMRB bmse001028 1 C61 C84 BMRB bmse001028 1 H152 H85 BMRB bmse001028 1 H153 H86 BMRB bmse001028 1 H158 H87 BMRB bmse001028 1 H159 H88 BMRB bmse001028 1 H144 H89 BMRB bmse001028 1 H145 H90 BMRB bmse001028 1 H168 H91 BMRB bmse001028 1 H169 H92 BMRB bmse001028 1 H176 H93 BMRB bmse001028 1 H177 H94 BMRB bmse001028 1 H184 H95 BMRB bmse001028 1 H185 H96 BMRB bmse001028 1 H192 H97 BMRB bmse001028 1 H193 H98 BMRB bmse001028 1 H200 H99 BMRB bmse001028 1 H201 H100 BMRB bmse001028 1 H208 H101 BMRB bmse001028 1 H209 H102 BMRB bmse001028 1 H100 H103 BMRB bmse001028 1 H98 H104 BMRB bmse001028 1 H99 H105 BMRB bmse001028 1 H108 H106 BMRB bmse001028 1 H109 H107 BMRB bmse001028 1 H116 H108 BMRB bmse001028 1 H117 H109 BMRB bmse001028 1 H124 H110 BMRB bmse001028 1 H125 H111 BMRB bmse001028 1 H132 H112 BMRB bmse001028 1 H133 H113 BMRB bmse001028 1 H138 H114 BMRB bmse001028 1 H139 H115 BMRB bmse001028 1 C3 C116 BMRB bmse001028 1 C7 C117 BMRB bmse001028 1 C11 C118 BMRB bmse001028 1 C15 C119 BMRB bmse001028 1 C19 C120 BMRB bmse001028 1 C23 C121 BMRB bmse001028 1 C32 C122 BMRB bmse001028 1 C36 C123 BMRB bmse001028 1 C28 C124 BMRB bmse001028 1 C42 C125 BMRB bmse001028 1 C46 C126 BMRB bmse001028 1 C50 C127 BMRB bmse001028 1 C54 C128 BMRB bmse001028 1 C58 C129 BMRB bmse001028 1 C62 C130 BMRB bmse001028 1 H154 H131 BMRB bmse001028 1 H155 H132 BMRB bmse001028 1 H160 H133 BMRB bmse001028 1 H161 H134 BMRB bmse001028 1 H146 H135 BMRB bmse001028 1 H147 H136 BMRB bmse001028 1 H170 H137 BMRB bmse001028 1 H171 H138 BMRB bmse001028 1 H178 H139 BMRB bmse001028 1 H179 H140 BMRB bmse001028 1 H186 H141 BMRB bmse001028 1 H187 H142 BMRB bmse001028 1 H194 H143 BMRB bmse001028 1 H195 H144 BMRB bmse001028 1 H202 H145 BMRB bmse001028 1 H203 H146 BMRB bmse001028 1 H210 H147 BMRB bmse001028 1 H211 H148 BMRB bmse001028 1 H101 H149 BMRB bmse001028 1 H102 H150 BMRB bmse001028 1 H103 H151 BMRB bmse001028 1 H110 H152 BMRB bmse001028 1 H111 H153 BMRB bmse001028 1 H118 H154 BMRB bmse001028 1 H119 H155 BMRB bmse001028 1 H126 H156 BMRB bmse001028 1 H127 H157 BMRB bmse001028 1 H134 H158 BMRB bmse001028 1 H135 H159 BMRB bmse001028 1 H140 H160 BMRB bmse001028 1 H141 H161 BMRB bmse001028 1 C4 C162 BMRB bmse001028 1 C8 C163 BMRB bmse001028 1 C12 C164 BMRB bmse001028 1 C16 C165 BMRB bmse001028 1 C20 C166 BMRB bmse001028 1 C24 C167 BMRB bmse001028 1 C52 C168 BMRB bmse001028 1 C48 C169 BMRB bmse001028 1 C56 C170 BMRB bmse001028 1 C44 C171 BMRB bmse001028 1 C60 C172 BMRB bmse001028 1 C40 C173 BMRB bmse001028 1 C64 C174 BMRB bmse001028 1 C14 C175 BMRB bmse001028 1 C10 C176 BMRB bmse001028 1 C38 C177 BMRB bmse001028 1 C18 C178 BMRB bmse001028 1 C6 C179 BMRB bmse001028 1 C34 C180 BMRB bmse001028 1 C30 C181 BMRB bmse001028 1 C22 C182 BMRB bmse001028 1 C26 C183 BMRB bmse001028 1 C2 C184 BMRB bmse001028 1 H190 H185 BMRB bmse001028 1 H191 H186 BMRB bmse001028 1 H182 H187 BMRB bmse001028 1 H183 H188 BMRB bmse001028 1 H198 H189 BMRB bmse001028 1 H199 H190 BMRB bmse001028 1 H174 H191 BMRB bmse001028 1 H175 H192 BMRB bmse001028 1 H206 H193 BMRB bmse001028 1 H207 H194 BMRB bmse001028 1 H166 H195 BMRB bmse001028 1 H167 H196 BMRB bmse001028 1 H214 H197 BMRB bmse001028 1 H215 H198 BMRB bmse001028 1 H122 H199 BMRB bmse001028 1 H123 H200 BMRB bmse001028 1 H114 H201 BMRB bmse001028 1 H115 H202 BMRB bmse001028 1 H163 H203 BMRB bmse001028 1 H130 H204 BMRB bmse001028 1 H131 H205 BMRB bmse001028 1 H106 H206 BMRB bmse001028 1 H107 H207 BMRB bmse001028 1 H157 H208 BMRB bmse001028 1 H150 H209 BMRB bmse001028 1 H151 H210 BMRB bmse001028 1 H137 H211 BMRB bmse001028 1 H143 H212 BMRB bmse001028 1 H97 H213 BMRB bmse001028 1 H95 H214 BMRB bmse001028 1 H96 H215 BMRB bmse001028 1 H224 H216 BMRB bmse001028 1 H225 H217 BMRB bmse001028 1 H228 H218 BMRB bmse001028 1 H229 H219 BMRB bmse001028 1 H230 H220 BMRB bmse001028 1 H231 H221 BMRB bmse001028 1 H226 H222 BMRB bmse001028 1 H227 H223 BMRB bmse001028 1 H220 H224 BMRB bmse001028 1 H221 H225 BMRB bmse001028 1 H222 H226 BMRB bmse001028 1 H223 H227 BMRB bmse001028 1 H216 H228 BMRB bmse001028 1 H217 H229 BMRB bmse001028 1 H218 H230 BMRB bmse001028 1 H219 H231 BMRB bmse001028 1 P91 P91 ALATIS bmse001028 1 O83 O83 ALATIS bmse001028 1 O88 O88 ALATIS bmse001028 1 O87 O87 ALATIS bmse001028 1 O84 O84 ALATIS bmse001028 1 C71 C71 ALATIS bmse001028 1 C72 C72 ALATIS bmse001028 1 C73 C73 ALATIS bmse001028 1 C74 C74 ALATIS bmse001028 1 C70 C70 ALATIS bmse001028 1 O90 O90 ALATIS bmse001028 1 O89 O89 ALATIS bmse001028 1 C69 C69 ALATIS bmse001028 1 O85 O85 ALATIS bmse001028 1 O86 O86 ALATIS bmse001028 1 C76 C76 ALATIS bmse001028 1 C66 C66 ALATIS bmse001028 1 C75 C75 ALATIS bmse001028 1 C65 C65 ALATIS bmse001028 1 C77 C77 ALATIS bmse001028 1 C67 C67 ALATIS bmse001028 1 C78 C78 ALATIS bmse001028 1 C68 C68 ALATIS bmse001028 1 O79 O79 ALATIS bmse001028 1 O81 O81 ALATIS bmse001028 1 O82 O82 ALATIS bmse001028 1 O80 O80 ALATIS bmse001028 1 C51 C51 ALATIS bmse001028 1 C47 C47 ALATIS bmse001028 1 C55 C55 ALATIS bmse001028 1 C43 C43 ALATIS bmse001028 1 C59 C59 ALATIS bmse001028 1 C39 C39 ALATIS bmse001028 1 C63 C63 ALATIS bmse001028 1 C13 C13 ALATIS bmse001028 1 C9 C9 ALATIS bmse001028 1 C37 C37 ALATIS bmse001028 1 C17 C17 ALATIS bmse001028 1 C5 C5 ALATIS bmse001028 1 C33 C33 ALATIS bmse001028 1 C29 C29 ALATIS bmse001028 1 C21 C21 ALATIS bmse001028 1 C25 C25 ALATIS bmse001028 1 C1 C1 ALATIS bmse001028 1 H188 H188 ALATIS bmse001028 1 H189 H189 ALATIS bmse001028 1 H180 H180 ALATIS bmse001028 1 H181 H181 ALATIS bmse001028 1 H196 H196 ALATIS bmse001028 1 H197 H197 ALATIS bmse001028 1 H172 H172 ALATIS bmse001028 1 H173 H173 ALATIS bmse001028 1 H204 H204 ALATIS bmse001028 1 H205 H205 ALATIS bmse001028 1 H164 H164 ALATIS bmse001028 1 H165 H165 ALATIS bmse001028 1 H212 H212 ALATIS bmse001028 1 H213 H213 ALATIS bmse001028 1 H120 H120 ALATIS bmse001028 1 H121 H121 ALATIS bmse001028 1 H112 H112 ALATIS bmse001028 1 H113 H113 ALATIS bmse001028 1 H162 H162 ALATIS bmse001028 1 H128 H128 ALATIS bmse001028 1 H129 H129 ALATIS bmse001028 1 H104 H104 ALATIS bmse001028 1 H105 H105 ALATIS bmse001028 1 H156 H156 ALATIS bmse001028 1 H148 H148 ALATIS bmse001028 1 H149 H149 ALATIS bmse001028 1 H136 H136 ALATIS bmse001028 1 H142 H142 ALATIS bmse001028 1 H94 H94 ALATIS bmse001028 1 H92 H92 ALATIS bmse001028 1 H93 H93 ALATIS bmse001028 1 C31 C31 ALATIS bmse001028 1 C35 C35 ALATIS bmse001028 1 C27 C27 ALATIS bmse001028 1 C41 C41 ALATIS bmse001028 1 C45 C45 ALATIS bmse001028 1 C49 C49 ALATIS bmse001028 1 C53 C53 ALATIS bmse001028 1 C57 C57 ALATIS bmse001028 1 C61 C61 ALATIS bmse001028 1 H152 H152 ALATIS bmse001028 1 H153 H153 ALATIS bmse001028 1 H158 H158 ALATIS bmse001028 1 H159 H159 ALATIS bmse001028 1 H144 H144 ALATIS bmse001028 1 H145 H145 ALATIS bmse001028 1 H168 H168 ALATIS bmse001028 1 H169 H169 ALATIS bmse001028 1 H176 H176 ALATIS bmse001028 1 H177 H177 ALATIS bmse001028 1 H184 H184 ALATIS bmse001028 1 H185 H185 ALATIS bmse001028 1 H192 H192 ALATIS bmse001028 1 H193 H193 ALATIS bmse001028 1 H200 H200 ALATIS bmse001028 1 H201 H201 ALATIS bmse001028 1 H208 H208 ALATIS bmse001028 1 H209 H209 ALATIS bmse001028 1 H100 H100 ALATIS bmse001028 1 H98 H98 ALATIS bmse001028 1 H99 H99 ALATIS bmse001028 1 H108 H108 ALATIS bmse001028 1 H109 H109 ALATIS bmse001028 1 H116 H116 ALATIS bmse001028 1 H117 H117 ALATIS bmse001028 1 H124 H124 ALATIS bmse001028 1 H125 H125 ALATIS bmse001028 1 H132 H132 ALATIS bmse001028 1 H133 H133 ALATIS bmse001028 1 H138 H138 ALATIS bmse001028 1 H139 H139 ALATIS bmse001028 1 C3 C3 ALATIS bmse001028 1 C7 C7 ALATIS bmse001028 1 C11 C11 ALATIS bmse001028 1 C15 C15 ALATIS bmse001028 1 C19 C19 ALATIS bmse001028 1 C23 C23 ALATIS bmse001028 1 C32 C32 ALATIS bmse001028 1 C36 C36 ALATIS bmse001028 1 C28 C28 ALATIS bmse001028 1 C42 C42 ALATIS bmse001028 1 C46 C46 ALATIS bmse001028 1 C50 C50 ALATIS bmse001028 1 C54 C54 ALATIS bmse001028 1 C58 C58 ALATIS bmse001028 1 C62 C62 ALATIS bmse001028 1 H154 H154 ALATIS bmse001028 1 H155 H155 ALATIS bmse001028 1 H160 H160 ALATIS bmse001028 1 H161 H161 ALATIS bmse001028 1 H146 H146 ALATIS bmse001028 1 H147 H147 ALATIS bmse001028 1 H170 H170 ALATIS bmse001028 1 H171 H171 ALATIS bmse001028 1 H178 H178 ALATIS bmse001028 1 H179 H179 ALATIS bmse001028 1 H186 H186 ALATIS bmse001028 1 H187 H187 ALATIS bmse001028 1 H194 H194 ALATIS bmse001028 1 H195 H195 ALATIS bmse001028 1 H202 H202 ALATIS bmse001028 1 H203 H203 ALATIS bmse001028 1 H210 H210 ALATIS bmse001028 1 H211 H211 ALATIS bmse001028 1 H101 H101 ALATIS bmse001028 1 H102 H102 ALATIS bmse001028 1 H103 H103 ALATIS bmse001028 1 H110 H110 ALATIS bmse001028 1 H111 H111 ALATIS bmse001028 1 H118 H118 ALATIS bmse001028 1 H119 H119 ALATIS bmse001028 1 H126 H126 ALATIS bmse001028 1 H127 H127 ALATIS bmse001028 1 H134 H134 ALATIS bmse001028 1 H135 H135 ALATIS bmse001028 1 H140 H140 ALATIS bmse001028 1 H141 H141 ALATIS bmse001028 1 C4 C4 ALATIS bmse001028 1 C8 C8 ALATIS bmse001028 1 C12 C12 ALATIS bmse001028 1 C16 C16 ALATIS bmse001028 1 C20 C20 ALATIS bmse001028 1 C24 C24 ALATIS bmse001028 1 C52 C52 ALATIS bmse001028 1 C48 C48 ALATIS bmse001028 1 C56 C56 ALATIS bmse001028 1 C44 C44 ALATIS bmse001028 1 C60 C60 ALATIS bmse001028 1 C40 C40 ALATIS bmse001028 1 C64 C64 ALATIS bmse001028 1 C14 C14 ALATIS bmse001028 1 C10 C10 ALATIS bmse001028 1 C38 C38 ALATIS bmse001028 1 C18 C18 ALATIS bmse001028 1 C6 C6 ALATIS bmse001028 1 C34 C34 ALATIS bmse001028 1 C30 C30 ALATIS bmse001028 1 C22 C22 ALATIS bmse001028 1 C26 C26 ALATIS bmse001028 1 C2 C2 ALATIS bmse001028 1 H190 H190 ALATIS bmse001028 1 H191 H191 ALATIS bmse001028 1 H182 H182 ALATIS bmse001028 1 H183 H183 ALATIS bmse001028 1 H198 H198 ALATIS bmse001028 1 H199 H199 ALATIS bmse001028 1 H174 H174 ALATIS bmse001028 1 H175 H175 ALATIS bmse001028 1 H206 H206 ALATIS bmse001028 1 H207 H207 ALATIS bmse001028 1 H166 H166 ALATIS bmse001028 1 H167 H167 ALATIS bmse001028 1 H214 H214 ALATIS bmse001028 1 H215 H215 ALATIS bmse001028 1 H122 H122 ALATIS bmse001028 1 H123 H123 ALATIS bmse001028 1 H114 H114 ALATIS bmse001028 1 H115 H115 ALATIS bmse001028 1 H163 H163 ALATIS bmse001028 1 H130 H130 ALATIS bmse001028 1 H131 H131 ALATIS bmse001028 1 H106 H106 ALATIS bmse001028 1 H107 H107 ALATIS bmse001028 1 H157 H157 ALATIS bmse001028 1 H150 H150 ALATIS bmse001028 1 H151 H151 ALATIS bmse001028 1 H137 H137 ALATIS bmse001028 1 H143 H143 ALATIS bmse001028 1 H97 H97 ALATIS bmse001028 1 H95 H95 ALATIS bmse001028 1 H96 H96 ALATIS bmse001028 1 H224 H224 ALATIS bmse001028 1 H225 H225 ALATIS bmse001028 1 H228 H228 ALATIS bmse001028 1 H229 H229 ALATIS bmse001028 1 H230 H230 ALATIS bmse001028 1 H231 H231 ALATIS bmse001028 1 H226 H226 ALATIS bmse001028 1 H227 H227 ALATIS bmse001028 1 H220 H220 ALATIS bmse001028 1 H221 H221 ALATIS bmse001028 1 H222 H222 ALATIS bmse001028 1 H223 H223 ALATIS bmse001028 1 H216 H216 ALATIS bmse001028 1 H217 H217 ALATIS bmse001028 1 H218 H218 ALATIS bmse001028 1 H219 H219 ALATIS bmse001028 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING P91 O83 bmse001028 1 2 covalent SING P91 O88 bmse001028 1 3 covalent SING P91 O87 bmse001028 1 4 covalent DOUB P91 O84 bmse001028 1 5 covalent SING O87 C71 bmse001028 1 6 covalent SING O88 C72 bmse001028 1 7 covalent SING C71 C73 bmse001028 1 8 covalent SING C72 C74 bmse001028 1 9 covalent SING C74 C70 bmse001028 1 10 covalent SING C74 O90 bmse001028 1 11 covalent SING C73 O89 bmse001028 1 12 covalent SING C73 C69 bmse001028 1 13 covalent SING C69 O85 bmse001028 1 14 covalent SING C70 O86 bmse001028 1 15 covalent SING O86 C76 bmse001028 1 16 covalent SING C76 C66 bmse001028 1 17 covalent SING O85 C75 bmse001028 1 18 covalent SING C75 C65 bmse001028 1 19 covalent SING O89 C77 bmse001028 1 20 covalent SING C77 C67 bmse001028 1 21 covalent SING O90 C78 bmse001028 1 22 covalent SING C78 C68 bmse001028 1 23 covalent DOUB C75 O79 bmse001028 1 24 covalent DOUB C77 O81 bmse001028 1 25 covalent DOUB C78 O82 bmse001028 1 26 covalent DOUB C76 O80 bmse001028 1 27 covalent SING C51 C47 bmse001028 1 28 covalent SING C51 C55 bmse001028 1 29 covalent SING C51 H188 bmse001028 1 30 covalent SING C51 H189 bmse001028 1 31 covalent SING C47 C43 bmse001028 1 32 covalent SING C47 H180 bmse001028 1 33 covalent SING C47 H181 bmse001028 1 34 covalent SING C55 C59 bmse001028 1 35 covalent SING C55 H196 bmse001028 1 36 covalent SING C55 H197 bmse001028 1 37 covalent SING C43 C39 bmse001028 1 38 covalent SING C43 H172 bmse001028 1 39 covalent SING C43 H173 bmse001028 1 40 covalent SING C59 C63 bmse001028 1 41 covalent SING C59 H204 bmse001028 1 42 covalent SING C59 H205 bmse001028 1 43 covalent SING C39 C37 bmse001028 1 44 covalent SING C39 H164 bmse001028 1 45 covalent SING C39 H165 bmse001028 1 46 covalent SING C63 H212 bmse001028 1 47 covalent SING C63 H213 bmse001028 1 48 covalent SING C13 C9 bmse001028 1 49 covalent SING C13 C17 bmse001028 1 50 covalent SING C13 H120 bmse001028 1 51 covalent SING C13 H121 bmse001028 1 52 covalent SING C9 C5 bmse001028 1 53 covalent SING C9 H112 bmse001028 1 54 covalent SING C9 H113 bmse001028 1 55 covalent DOUB C37 C33 bmse001028 1 56 covalent SING C37 H162 bmse001028 1 57 covalent SING C17 C21 bmse001028 1 58 covalent SING C17 H128 bmse001028 1 59 covalent SING C17 H129 bmse001028 1 60 covalent SING C5 C1 bmse001028 1 61 covalent SING C5 H104 bmse001028 1 62 covalent SING C5 H105 bmse001028 1 63 covalent SING C33 C29 bmse001028 1 64 covalent SING C33 H156 bmse001028 1 65 covalent SING C29 C25 bmse001028 1 66 covalent SING C29 H148 bmse001028 1 67 covalent SING C29 H149 bmse001028 1 68 covalent DOUB C21 C25 bmse001028 1 69 covalent SING C21 H136 bmse001028 1 70 covalent SING C25 H142 bmse001028 1 71 covalent SING C1 H94 bmse001028 1 72 covalent SING C1 H92 bmse001028 1 73 covalent SING C1 H93 bmse001028 1 74 covalent SING C63 C67 bmse001028 1 75 covalent SING C3 H100 bmse001028 1 76 covalent SING C3 H98 bmse001028 1 77 covalent SING C3 H99 bmse001028 1 78 covalent SING C7 H108 bmse001028 1 79 covalent SING C7 H109 bmse001028 1 80 covalent SING C7 C3 bmse001028 1 81 covalent SING C11 H116 bmse001028 1 82 covalent SING C11 H117 bmse001028 1 83 covalent SING C11 C7 bmse001028 1 84 covalent SING C15 H124 bmse001028 1 85 covalent SING C15 H125 bmse001028 1 86 covalent SING C15 C11 bmse001028 1 87 covalent SING C19 H132 bmse001028 1 88 covalent SING C19 H133 bmse001028 1 89 covalent SING C19 C15 bmse001028 1 90 covalent SING C23 H138 bmse001028 1 91 covalent SING C23 H139 bmse001028 1 92 covalent SING C23 C19 bmse001028 1 93 covalent SING C31 C35 bmse001028 1 94 covalent SING C31 C27 bmse001028 1 95 covalent SING C31 H152 bmse001028 1 96 covalent SING C31 H153 bmse001028 1 97 covalent SING C35 C41 bmse001028 1 98 covalent SING C35 H158 bmse001028 1 99 covalent SING C35 H159 bmse001028 1 100 covalent SING C27 C23 bmse001028 1 101 covalent SING C27 H144 bmse001028 1 102 covalent SING C27 H145 bmse001028 1 103 covalent SING C41 C45 bmse001028 1 104 covalent SING C41 H168 bmse001028 1 105 covalent SING C41 H169 bmse001028 1 106 covalent SING C45 C49 bmse001028 1 107 covalent SING C45 H176 bmse001028 1 108 covalent SING C45 H177 bmse001028 1 109 covalent SING C49 C53 bmse001028 1 110 covalent SING C49 H184 bmse001028 1 111 covalent SING C49 H185 bmse001028 1 112 covalent SING C53 C57 bmse001028 1 113 covalent SING C53 H192 bmse001028 1 114 covalent SING C53 H193 bmse001028 1 115 covalent SING C57 C61 bmse001028 1 116 covalent SING C57 H200 bmse001028 1 117 covalent SING C57 H201 bmse001028 1 118 covalent SING C61 H208 bmse001028 1 119 covalent SING C61 H209 bmse001028 1 120 covalent SING C61 C65 bmse001028 1 121 covalent SING C4 H101 bmse001028 1 122 covalent SING C4 H102 bmse001028 1 123 covalent SING C4 H103 bmse001028 1 124 covalent SING C8 H110 bmse001028 1 125 covalent SING C8 H111 bmse001028 1 126 covalent SING C8 C4 bmse001028 1 127 covalent SING C12 H118 bmse001028 1 128 covalent SING C12 H119 bmse001028 1 129 covalent SING C12 C8 bmse001028 1 130 covalent SING C16 H126 bmse001028 1 131 covalent SING C16 H127 bmse001028 1 132 covalent SING C16 C12 bmse001028 1 133 covalent SING C20 H134 bmse001028 1 134 covalent SING C20 H135 bmse001028 1 135 covalent SING C20 C16 bmse001028 1 136 covalent SING C24 H140 bmse001028 1 137 covalent SING C24 H141 bmse001028 1 138 covalent SING C24 C20 bmse001028 1 139 covalent SING C32 C36 bmse001028 1 140 covalent SING C32 C28 bmse001028 1 141 covalent SING C32 H154 bmse001028 1 142 covalent SING C32 H155 bmse001028 1 143 covalent SING C36 C42 bmse001028 1 144 covalent SING C36 H160 bmse001028 1 145 covalent SING C36 H161 bmse001028 1 146 covalent SING C28 C24 bmse001028 1 147 covalent SING C28 H146 bmse001028 1 148 covalent SING C28 H147 bmse001028 1 149 covalent SING C42 C46 bmse001028 1 150 covalent SING C42 H170 bmse001028 1 151 covalent SING C42 H171 bmse001028 1 152 covalent SING C46 C50 bmse001028 1 153 covalent SING C46 H178 bmse001028 1 154 covalent SING C46 H179 bmse001028 1 155 covalent SING C50 C54 bmse001028 1 156 covalent SING C50 H186 bmse001028 1 157 covalent SING C50 H187 bmse001028 1 158 covalent SING C54 C58 bmse001028 1 159 covalent SING C54 H194 bmse001028 1 160 covalent SING C54 H195 bmse001028 1 161 covalent SING C58 C62 bmse001028 1 162 covalent SING C58 H202 bmse001028 1 163 covalent SING C58 H203 bmse001028 1 164 covalent SING C62 H210 bmse001028 1 165 covalent SING C62 H211 bmse001028 1 166 covalent SING C62 C66 bmse001028 1 167 covalent SING C52 C48 bmse001028 1 168 covalent SING C52 C56 bmse001028 1 169 covalent SING C52 H190 bmse001028 1 170 covalent SING C52 H191 bmse001028 1 171 covalent SING C48 C44 bmse001028 1 172 covalent SING C48 H182 bmse001028 1 173 covalent SING C48 H183 bmse001028 1 174 covalent SING C56 C60 bmse001028 1 175 covalent SING C56 H198 bmse001028 1 176 covalent SING C56 H199 bmse001028 1 177 covalent SING C44 C40 bmse001028 1 178 covalent SING C44 H174 bmse001028 1 179 covalent SING C44 H175 bmse001028 1 180 covalent SING C60 C64 bmse001028 1 181 covalent SING C60 H206 bmse001028 1 182 covalent SING C60 H207 bmse001028 1 183 covalent SING C40 C38 bmse001028 1 184 covalent SING C40 H166 bmse001028 1 185 covalent SING C40 H167 bmse001028 1 186 covalent SING C64 H214 bmse001028 1 187 covalent SING C64 H215 bmse001028 1 188 covalent SING C14 C10 bmse001028 1 189 covalent SING C14 C18 bmse001028 1 190 covalent SING C14 H122 bmse001028 1 191 covalent SING C14 H123 bmse001028 1 192 covalent SING C10 C6 bmse001028 1 193 covalent SING C10 H114 bmse001028 1 194 covalent SING C10 H115 bmse001028 1 195 covalent DOUB C38 C34 bmse001028 1 196 covalent SING C38 H163 bmse001028 1 197 covalent SING C18 C22 bmse001028 1 198 covalent SING C18 H130 bmse001028 1 199 covalent SING C18 H131 bmse001028 1 200 covalent SING C6 C2 bmse001028 1 201 covalent SING C6 H106 bmse001028 1 202 covalent SING C6 H107 bmse001028 1 203 covalent SING C34 C30 bmse001028 1 204 covalent SING C34 H157 bmse001028 1 205 covalent SING C30 C26 bmse001028 1 206 covalent SING C30 H150 bmse001028 1 207 covalent SING C30 H151 bmse001028 1 208 covalent DOUB C22 C26 bmse001028 1 209 covalent SING C22 H137 bmse001028 1 210 covalent SING C26 H143 bmse001028 1 211 covalent SING C2 H97 bmse001028 1 212 covalent SING C2 H95 bmse001028 1 213 covalent SING C2 H96 bmse001028 1 214 covalent SING C68 C64 bmse001028 1 215 covalent SING H224 C69 bmse001028 1 216 covalent SING C69 H225 bmse001028 1 217 covalent SING C71 H228 bmse001028 1 218 covalent SING C71 H229 bmse001028 1 219 covalent SING C72 H230 bmse001028 1 220 covalent SING C72 H231 bmse001028 1 221 covalent SING C70 H226 bmse001028 1 222 covalent SING C70 H227 bmse001028 1 223 covalent SING C67 H220 bmse001028 1 224 covalent SING C67 H221 bmse001028 1 225 covalent SING C68 H222 bmse001028 1 226 covalent SING C68 H223 bmse001028 1 227 covalent SING C65 H216 bmse001028 1 228 covalent SING C65 H217 bmse001028 1 229 covalent SING C66 H218 bmse001028 1 230 covalent SING C66 H219 bmse001028 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 160963347 sid L-alpha-Phosphatidyl-DL-glycerol 'matching entry' bmse001028 1 yes Sigma P8318 ? L-alpha-Phosphatidyl-DL-glycerol 'matching entry' bmse001028 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse001028 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001028 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 L-alpha-Phosphatidyl-DL-glycerol 'natural abundance' 1 $L-alpha-Phosphatidyl-DL-glycerol Solute 100 mM sigma 'L-alpha-Phosphatidyl-DL-glycerol sodium salt from egg yolk lecithin%' P8318 bmse001028 1 2 CDCl3 ? ? ? Solvent 100 % ? ? ? bmse001028 1 3 TMS ? ? ? Reference 0.05 mM ? ? ? bmse001028 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001028 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse001028 1 temperature 298 K bmse001028 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001028 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse001028 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001028 1 Processing bmse001028 1 'Data analysis' bmse001028 1 'Peak picking' bmse001028 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse001028 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001028 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001028 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001028 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001028 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001028 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001028 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001028 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001028 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001028 1 9 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse001028 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse001028 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001028 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001028 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001028 1 1 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001028 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse001028 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001028 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001028 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse001028 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001028 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001028 1 3 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001028 1 3 03.png image/png nmr/set01/spectra/13C 'Spectral image' bmse001028 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse001028 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001028 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001028 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse001028 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001028 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001028 1 5 02.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001028 1 5 03.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001028 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse001028 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001028 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001028 1 6 02.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001028 1 6 03.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001028 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse001028 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001028 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001028 1 7 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001028 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse001028 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001028 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001028 1 9 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse001028 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 bmse001028 _Chem_shift_reference.ID 1 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 internal direct 1.000000000 bmse001028 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse001028 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse001028 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse001028 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse001028 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001028 1 2 bmse001028 1 3 bmse001028 1 4 bmse001028 1 5 bmse001028 1 6 bmse001028 1 7 bmse001028 1 8 bmse001028 1 9 bmse001028 1 10 bmse001028 1 11 bmse001028 1 12 bmse001028 1 13 bmse001028 1 14 bmse001028 1 15 bmse001028 1 16 bmse001028 1 17 bmse001028 1 18 bmse001028 1 19 bmse001028 1 20 bmse001028 1 21 bmse001028 1 22 bmse001028 1 23 bmse001028 1 24 bmse001028 1 25 bmse001028 1 26 bmse001028 1 27 bmse001028 1 28 bmse001028 1 29 bmse001028 1 30 bmse001028 1 31 bmse001028 1 32 bmse001028 1 33 bmse001028 1 34 bmse001028 1 35 bmse001028 1 36 bmse001028 1 37 bmse001028 1 38 bmse001028 1 39 bmse001028 1 40 bmse001028 1 41 bmse001028 1 42 bmse001028 1 43 bmse001028 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1415101 Height bmse001028 1 2 1656783 Height bmse001028 1 3 1325948 Height bmse001028 1 4 2908186 Height bmse001028 1 5 2594252 Height bmse001028 1 6 522620 Height bmse001028 1 7 293557 Height bmse001028 1 8 398673 Height bmse001028 1 9 276259 Height bmse001028 1 10 1286898 Height bmse001028 1 11 198513 Height bmse001028 1 12 358859 Height bmse001028 1 13 271669 Height bmse001028 1 14 90124 Height bmse001028 1 15 169366 Height bmse001028 1 16 188187 Height bmse001028 1 17 281275 Height bmse001028 1 18 226938 Height bmse001028 1 19 485669 Height bmse001028 1 20 1141344 Height bmse001028 1 21 531281 Height bmse001028 1 22 1265053 Height bmse001028 1 23 2381472 Height bmse001028 1 24 2798848 Height bmse001028 1 25 2782864 Height bmse001028 1 26 1637856 Height bmse001028 1 27 1768778 Height bmse001028 1 28 1934158 Height bmse001028 1 29 1653022 Height bmse001028 1 30 2691044 Height bmse001028 1 31 2517334 Height bmse001028 1 32 2373215 Height bmse001028 1 33 2625681 Height bmse001028 1 34 1548667 Height bmse001028 1 35 2430353 Height bmse001028 1 36 14265497 Height bmse001028 1 37 17890788 Height bmse001028 1 38 51348732 Height bmse001028 1 39 1630168 Height bmse001028 1 40 6232377 Height bmse001028 1 41 6409404 Height bmse001028 1 42 12364447 Height bmse001028 1 43 5355136 Height bmse001028 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.370 bmse001028 1 2 1 5.354 bmse001028 1 3 1 5.348 bmse001028 1 4 1 5.340 bmse001028 1 5 1 5.329 bmse001028 1 6 1 5.221 bmse001028 1 7 1 4.400 bmse001028 1 8 1 4.378 bmse001028 1 9 1 4.161 bmse001028 1 10 1 3.919 bmse001028 1 11 1 3.668 bmse001028 1 12 1 3.650 bmse001028 1 13 1 3.600 bmse001028 1 14 1 2.844 bmse001028 1 15 1 2.833 bmse001028 1 16 1 2.820 bmse001028 1 17 1 2.809 bmse001028 1 18 1 2.797 bmse001028 1 19 1 2.778 bmse001028 1 20 1 2.764 bmse001028 1 21 1 2.751 bmse001028 1 22 1 2.327 bmse001028 1 23 1 2.311 bmse001028 1 24 1 2.298 bmse001028 1 25 1 2.284 bmse001028 1 26 1 2.268 bmse001028 1 27 1 2.052 bmse001028 1 28 1 2.039 bmse001028 1 29 1 2.023 bmse001028 1 30 1 2.011 bmse001028 1 31 1 1.999 bmse001028 1 32 1 1.586 bmse001028 1 33 1 1.574 bmse001028 1 34 1 1.354 bmse001028 1 35 1 1.339 bmse001028 1 36 1 1.292 bmse001028 1 37 1 1.265 bmse001028 1 38 1 1.250 bmse001028 1 39 1 0.901 bmse001028 1 40 1 0.891 bmse001028 1 41 1 0.888 bmse001028 1 42 1 0.878 bmse001028 1 43 1 0.863 bmse001028 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse001028 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse001028 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse001028 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001028 2 2 bmse001028 2 3 bmse001028 2 4 bmse001028 2 5 bmse001028 2 6 bmse001028 2 7 bmse001028 2 8 bmse001028 2 9 bmse001028 2 10 bmse001028 2 11 bmse001028 2 12 bmse001028 2 13 bmse001028 2 14 bmse001028 2 15 bmse001028 2 16 bmse001028 2 17 bmse001028 2 18 bmse001028 2 19 bmse001028 2 20 bmse001028 2 21 bmse001028 2 22 bmse001028 2 23 bmse001028 2 24 bmse001028 2 25 bmse001028 2 26 bmse001028 2 27 bmse001028 2 28 bmse001028 2 29 bmse001028 2 30 bmse001028 2 31 bmse001028 2 32 bmse001028 2 33 bmse001028 2 34 bmse001028 2 35 bmse001028 2 36 bmse001028 2 37 bmse001028 2 38 bmse001028 2 39 bmse001028 2 40 bmse001028 2 41 bmse001028 2 42 bmse001028 2 43 bmse001028 2 44 bmse001028 2 45 bmse001028 2 46 bmse001028 2 47 bmse001028 2 48 bmse001028 2 49 bmse001028 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 26949848 Height bmse001028 2 2 17745780 Height bmse001028 2 3 9678074 Height bmse001028 2 4 51590760 Height bmse001028 2 5 65670160 Height bmse001028 2 6 44184132 Height bmse001028 2 7 68156120 Height bmse001028 2 8 4400983 Height bmse001028 2 9 4315955 Height bmse001028 2 10 8770882 Height bmse001028 2 11 6189797 Height bmse001028 2 12 47994408 Height bmse001028 2 13 45670080 Height bmse001028 2 14 8826818 Height bmse001028 2 15 9039665 Height bmse001028 2 16 10344986 Height bmse001028 2 17 10392677 Height bmse001028 2 18 8499069 Height bmse001028 2 19 7160389 Height bmse001028 2 20 9324612 Height bmse001028 2 21 12447007 Height bmse001028 2 22 16478615 Height bmse001028 2 23 40482676 Height bmse001028 2 24 52481544 Height bmse001028 2 25 129666248 Height bmse001028 2 26 103770912 Height bmse001028 2 27 62278108 Height bmse001028 2 28 80937040 Height bmse001028 2 29 375388288 Height bmse001028 2 30 71528368 Height bmse001028 2 31 137617200 Height bmse001028 2 32 87944096 Height bmse001028 2 33 85454544 Height bmse001028 2 34 86426352 Height bmse001028 2 35 144260576 Height bmse001028 2 36 184250384 Height bmse001028 2 37 94974600 Height bmse001028 2 38 97993768 Height bmse001028 2 39 78231616 Height bmse001028 2 40 192565248 Height bmse001028 2 41 62771932 Height bmse001028 2 42 62590604 Height bmse001028 2 43 20494188 Height bmse001028 2 44 63124256 Height bmse001028 2 45 86422808 Height bmse001028 2 46 176032560 Height bmse001028 2 47 57044292 Height bmse001028 2 48 256228480 Height bmse001028 2 49 72778272 Height bmse001028 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 173.801 bmse001028 2 2 1 173.552 bmse001028 2 3 1 130.487 bmse001028 2 4 1 130.235 bmse001028 2 5 1 130.000 bmse001028 2 6 1 129.952 bmse001028 2 7 1 129.649 bmse001028 2 8 1 128.912 bmse001028 2 9 1 128.836 bmse001028 2 10 1 128.622 bmse001028 2 11 1 128.324 bmse001028 2 12 1 128.073 bmse001028 2 13 1 127.883 bmse001028 2 14 1 127.818 bmse001028 2 15 1 127.532 bmse001028 2 16 1 70.979 bmse001028 2 17 1 70.956 bmse001028 2 18 1 70.487 bmse001028 2 19 1 67.180 bmse001028 2 20 1 63.603 bmse001028 2 21 1 62.884 bmse001028 2 22 1 62.758 bmse001028 2 23 1 34.296 bmse001028 2 24 1 34.131 bmse001028 2 25 1 31.962 bmse001028 2 26 1 31.942 bmse001028 2 27 1 31.544 bmse001028 2 28 1 29.848 bmse001028 2 29 1 29.806 bmse001028 2 30 1 29.753 bmse001028 2 31 1 29.730 bmse001028 2 32 1 29.682 bmse001028 2 33 1 29.586 bmse001028 2 34 1 29.467 bmse001028 2 35 1 29.425 bmse001028 2 36 1 29.376 bmse001028 2 37 1 29.316 bmse001028 2 38 1 29.300 bmse001028 2 39 1 29.205 bmse001028 2 40 1 27.260 bmse001028 2 41 1 27.210 bmse001028 2 42 1 25.633 bmse001028 2 43 1 25.614 bmse001028 2 44 1 24.968 bmse001028 2 45 1 24.896 bmse001028 2 46 1 22.730 bmse001028 2 47 1 22.603 bmse001028 2 48 1 14.159 bmse001028 2 49 1 14.117 bmse001028 2 stop_ save_