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_