data_bmse000664 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000664 _Entry.Title erythromycin _Entry.Version_type update _Entry.Submission_date 2009-12-02 _Entry.Accession_date 2009-12-02 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-12-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000664 _Entry.BMRB_internal_directory_name erythromycin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000664 2 Mark Anderson E. bmse000664 3 John Markley L. bmse000664 4 Ravi Rapolu ? bmse000664 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000664 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000664 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 37 bmse000664 '1H chemical shifts' 62 bmse000664 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2009-12-02 2009-12-02 original BMRB 'Original spectra from MMC' bmse000664 2 . . 2010-10-08 2009-12-02 update BMRB 'Removed empty loops for database compliance' bmse000664 3 . . 2010-11-16 2009-12-02 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000664 4 . . 2010-11-30 2009-12-02 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000664 5 . . 2011-01-31 2009-12-02 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000664 6 . . 2011-04-04 2009-12-02 update BMRB 'Added Provenance tag to chem_comp' bmse000664 7 . . 2011-09-09 2009-12-02 update BMRB 'Brought up to date with latest Dictionary' bmse000664 8 . . 2011-12-14 2009-12-02 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000664 9 . . 2011-12-16 2009-12-02 update BMRB 'Standardized solvent' bmse000664 10 . . 2012-05-25 2009-12-02 update BMRB 'Updating transitions; fixed peak description' bmse000664 11 . . 2012-06-05 2009-12-02 update BMRB 'removed existing assignments, existing spectral peaks' bmse000664 12 . . 2012-06-05 2009-12-02 update BMRB 'Updating transitions; fixed peak description' bmse000664 13 . . 2012-09-13 2009-12-02 update BMRB 'Added PubChem SID 111677802 to database loop' bmse000664 14 . . 2012-10-17 2009-12-02 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000664 15 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000664 16 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000664 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000664 _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. bmse000664 1 2 T. Barrett T. ? bmse000664 1 3 D. Benson D. A. bmse000664 1 4 S. Bryant S. H. bmse000664 1 5 K. Canese K. ? bmse000664 1 6 V. Chetvenin V. ? bmse000664 1 7 D. Church D. M. bmse000664 1 8 M. DiCuccio M. ? bmse000664 1 9 R. Edgar R. ? bmse000664 1 10 S. Federhen S. ? bmse000664 1 11 L. Geer L. Y. bmse000664 1 12 W. Helmberg W. ? bmse000664 1 13 Y. Kapustin Y. ? bmse000664 1 14 D. Kenton D. L. bmse000664 1 15 O. Khovayko O. ? bmse000664 1 16 D. Lipman D. J. bmse000664 1 17 T. Madden T. L. bmse000664 1 18 D. Maglott D. R. bmse000664 1 19 J. Ostell J. ? bmse000664 1 20 K. Pruitt K. D. bmse000664 1 21 G. Schuler G. D. bmse000664 1 22 L. Schriml L. M. bmse000664 1 23 E. Sequeira E. ? bmse000664 1 24 S. Sherry S. T. bmse000664 1 25 K. Sirotkin K. ? bmse000664 1 26 A. Souvorov A. ? bmse000664 1 27 G. Starchenko G. ? bmse000664 1 28 T. Suzek T. O. bmse000664 1 29 R. Tatusov R. ? bmse000664 1 30 T. Tatusova T. A. bmse000664 1 31 L. Bagner L. ? bmse000664 1 32 E. Yaschenko E. ? bmse000664 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000664 _Assembly.ID 1 _Assembly.Name erythromycin _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 erythromycin 1 $erythromycin yes native no no bmse000664 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_erythromycin _Entity.Sf_category entity _Entity.Sf_framecode erythromycin _Entity.Entry_ID bmse000664 _Entity.ID 1 _Entity.Name erythromycin _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 bmse000664 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 bmse000664 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $erythromycin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000664 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 bmse000664 _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 $erythromycin 'chemical synthesis' bmse000664 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 bmse000664 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name erythromycin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000664 _Chem_comp.InChI_code InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29-,30-,31+,32-,34-,35-,36-,37-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C37 H67 N O13' _Chem_comp.Formula_weight 733.92678 _Chem_comp.Formula_mono_iso_wt_nat 733.4612412432 _Chem_comp.Formula_mono_iso_wt_13C 770.5853702418 _Chem_comp.Formula_mono_iso_wt_15N 734.4582761364 _Chem_comp.Formula_mono_iso_wt_13C_15N 771.582405135 _Chem_comp.Image_file_name bmse000664.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000664.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Erythromycin synonym bmse000664 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/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21?,22-,23+,24+,25-,26+,28-,29?,30?,31+,32?,34?,35-,36-,37-/m1/s1 ; INCHI na na bmse000664 1 InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29-,30-,31+,32-,34-,35-,36-,37-/m1/s1 INCHI ALATIS 3.003 bmse000664 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (2R,4S,5R,8R,12R,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione ; PUBCHEM_IUPAC_NAME bmse000664 1 ; (2R,4S,5R,8R,12R,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-quinone ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000664 1 ; (2R,4S,5R,8R,12R,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000664 1 ; (2R,4S,5R,8R,12R,14R)-11-[[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-tetrahydropyranyl]oxy]-5-ethyl-3,4,12-trihydroxy-9-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-tetrahydropyranyl]oxy]-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione ; PUBCHEM_IUPAC_CAS_NAME bmse000664 1 ; (2R,4S,5R,8R,12R,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-oxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6-oxacyclotetradecane-1,7-dione ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000664 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical ; CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O ; bmse000664 1 isomeric ; CC[C@@H]1[C@@](C([C@H](C(=O)[C@@H](C[C@@](C(C(C([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)OC3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O ; bmse000664 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 O51 O 5.5000 -1.1830 1 bmse000664 1 O50 O 5.5000 0.5490 2 bmse000664 1 O44 O 7.2589 -3.0149 3 bmse000664 1 O47 O 5.5000 -2.9151 4 bmse000664 1 O48 O 4.0000 1.4151 5 bmse000664 1 O49 O 8.5000 2.2811 6 bmse000664 1 O46 O 5.0000 4.1471 7 bmse000664 1 O40 O 3.5000 -1.1830 8 bmse000664 1 O42 O 3.5000 4.0131 9 bmse000664 1 O45 O 10.9659 1.6739 10 bmse000664 1 O41 O 8.7340 1.1919 11 bmse000664 1 O39 O 10.0000 -2.0490 12 bmse000664 1 O43 O 8.5000 0.5490 13 bmse000664 1 N38 N 2.5000 -2.9151 14 bmse000664 1 C32 C 6.5000 -1.1830 15 bmse000664 1 C21 C 7.0000 -0.3170 16 bmse000664 1 C35 C 7.0000 -2.0490 17 bmse000664 1 C29 C 6.5000 0.5490 18 bmse000664 1 C16 C 8.0000 -2.0490 19 bmse000664 1 C22 C 7.0000 1.4151 20 bmse000664 1 C18 C 8.5000 -1.1830 21 bmse000664 1 C34 C 5.0000 -2.0490 22 bmse000664 1 C26 C 5.0000 1.4151 23 bmse000664 1 C36 C 5.0000 3.1471 24 bmse000664 1 C5 C 8.0000 -0.3170 25 bmse000664 1 C28 C 4.0000 -2.0490 26 bmse000664 1 C24 C 3.5000 -2.9151 27 bmse000664 1 C17 C 5.5000 2.2811 28 bmse000664 1 C8 C 6.2929 -2.7562 29 bmse000664 1 C31 C 4.0000 3.1471 30 bmse000664 1 C20 C 10.0000 -0.3170 31 bmse000664 1 C37 C 10.0000 1.4151 32 bmse000664 1 C15 C 4.0000 -3.7811 33 bmse000664 1 C30 C 9.5000 0.5490 34 bmse000664 1 C23 C 3.5000 2.2811 35 bmse000664 1 C27 C 9.5000 -1.1830 36 bmse000664 1 C19 C 5.0000 -3.7811 37 bmse000664 1 C25 C 9.5000 2.2811 38 bmse000664 1 C33 C 8.0000 1.4151 39 bmse000664 1 C6 C 6.5000 2.2811 40 bmse000664 1 C2 C 7.5000 -1.1830 41 bmse000664 1 C9 C 5.8660 3.6471 42 bmse000664 1 C4 C 11.0000 -0.3170 43 bmse000664 1 C10 C 10.8192 0.8415 44 bmse000664 1 C14 C 10.0000 3.1471 45 bmse000664 1 C7 C 2.5000 2.2811 46 bmse000664 1 C3 C 5.5000 -4.6471 47 bmse000664 1 C11 C 2.0000 -3.7811 48 bmse000664 1 C12 C 2.0000 -2.0490 49 bmse000664 1 C1 C 9.5000 4.0131 50 bmse000664 1 C13 C 5.8660 4.6471 51 bmse000664 1 H112 H 6.1900 -0.6461 52 bmse000664 1 H102 H 7.3100 0.2199 53 bmse000664 1 H109 H 6.1900 1.0860 54 bmse000664 1 H95 H 7.8923 -2.6596 55 bmse000664 1 H96 H 8.5826 -2.2611 56 bmse000664 1 H103 H 7.3100 1.9520 57 bmse000664 1 H99 H 8.5000 -0.5630 58 bmse000664 1 H113 H 4.6900 -1.5121 59 bmse000664 1 H107 H 4.6900 0.8781 60 bmse000664 1 H65 H 8.0000 -0.9370 61 bmse000664 1 H64 H 8.6200 -0.3170 62 bmse000664 1 H66 H 8.0000 0.3030 63 bmse000664 1 H108 H 3.3800 -2.0490 64 bmse000664 1 H105 H 3.1900 -3.4520 65 bmse000664 1 H97 H 5.9750 1.8826 66 bmse000664 1 H98 H 5.9750 2.6796 67 bmse000664 1 H73 H 5.8545 -2.3177 68 bmse000664 1 H75 H 5.8545 -3.1946 69 bmse000664 1 H74 H 6.7313 -3.1946 70 bmse000664 1 H111 H 3.3800 3.1471 71 bmse000664 1 H101 H 10.3100 0.2199 72 bmse000664 1 H93 H 3.4174 -3.9931 73 bmse000664 1 H94 H 4.1077 -4.3917 74 bmse000664 1 H110 H 9.0250 0.1505 75 bmse000664 1 H104 H 3.1900 1.7442 76 bmse000664 1 H100 H 5.6200 -3.7811 77 bmse000664 1 H106 H 9.1900 2.8180 78 bmse000664 1 H117 H 7.8577 -3.1754 79 bmse000664 1 H67 H 7.0369 2.5911 80 bmse000664 1 H69 H 6.1900 2.8180 81 bmse000664 1 H68 H 5.9631 1.9711 82 bmse000664 1 H57 H 7.5000 -0.5630 83 bmse000664 1 H55 H 6.8800 -1.1830 84 bmse000664 1 H56 H 7.5000 -1.8030 85 bmse000664 1 H77 H 6.1760 3.1102 86 bmse000664 1 H78 H 6.4030 3.9571 87 bmse000664 1 H76 H 5.5560 4.1841 88 bmse000664 1 H61 H 11.0000 -0.9370 89 bmse000664 1 H63 H 11.6200 -0.3170 90 bmse000664 1 H62 H 11.0000 0.3030 91 bmse000664 1 H79 H 10.4635 0.3336 92 bmse000664 1 H80 H 11.3270 0.4859 93 bmse000664 1 H81 H 11.1748 1.3494 94 bmse000664 1 H91 H 10.4749 2.7486 95 bmse000664 1 H92 H 10.4749 3.5456 96 bmse000664 1 H70 H 2.5000 2.9011 97 bmse000664 1 H71 H 1.8800 2.2811 98 bmse000664 1 H72 H 2.5000 1.6611 99 bmse000664 1 H58 H 4.9631 -4.9571 100 bmse000664 1 H59 H 5.8100 -5.1841 101 bmse000664 1 H60 H 6.0369 -4.3371 102 bmse000664 1 H114 H 2.8800 -1.1830 103 bmse000664 1 H116 H 2.8800 4.0131 104 bmse000664 1 H118 H 11.1264 2.2728 105 bmse000664 1 H115 H 9.1325 1.6668 106 bmse000664 1 H83 H 1.4631 -3.4711 107 bmse000664 1 H84 H 1.6900 -4.3180 108 bmse000664 1 H82 H 2.5369 -4.0911 109 bmse000664 1 H87 H 2.5369 -1.7390 110 bmse000664 1 H86 H 1.6900 -1.5121 111 bmse000664 1 H85 H 1.4631 -2.3590 112 bmse000664 1 H52 H 10.0369 4.3231 113 bmse000664 1 H53 H 9.1900 4.5501 114 bmse000664 1 H54 H 8.9631 3.7031 115 bmse000664 1 H89 H 6.1760 4.1102 116 bmse000664 1 H88 H 6.4030 4.9571 117 bmse000664 1 H90 H 5.5560 5.1841 118 bmse000664 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O51 O1 BMRB bmse000664 1 O50 O2 BMRB bmse000664 1 O44 O3 BMRB bmse000664 1 O47 O4 BMRB bmse000664 1 O48 O5 BMRB bmse000664 1 O49 O6 BMRB bmse000664 1 O46 O7 BMRB bmse000664 1 O40 O8 BMRB bmse000664 1 O42 O9 BMRB bmse000664 1 O45 O10 BMRB bmse000664 1 O41 O11 BMRB bmse000664 1 O39 O12 BMRB bmse000664 1 O43 O13 BMRB bmse000664 1 N38 N14 BMRB bmse000664 1 C32 C15 BMRB bmse000664 1 C21 C16 BMRB bmse000664 1 C35 C17 BMRB bmse000664 1 C29 C18 BMRB bmse000664 1 C16 C19 BMRB bmse000664 1 C22 C20 BMRB bmse000664 1 C18 C21 BMRB bmse000664 1 C34 C22 BMRB bmse000664 1 C26 C23 BMRB bmse000664 1 C36 C24 BMRB bmse000664 1 C5 C25 BMRB bmse000664 1 C28 C26 BMRB bmse000664 1 C24 C27 BMRB bmse000664 1 C17 C28 BMRB bmse000664 1 C8 C29 BMRB bmse000664 1 C31 C30 BMRB bmse000664 1 C20 C31 BMRB bmse000664 1 C37 C32 BMRB bmse000664 1 C15 C33 BMRB bmse000664 1 C30 C34 BMRB bmse000664 1 C23 C35 BMRB bmse000664 1 C27 C36 BMRB bmse000664 1 C19 C37 BMRB bmse000664 1 C25 C38 BMRB bmse000664 1 C33 C39 BMRB bmse000664 1 C6 C40 BMRB bmse000664 1 C2 C41 BMRB bmse000664 1 C9 C42 BMRB bmse000664 1 C4 C43 BMRB bmse000664 1 C10 C44 BMRB bmse000664 1 C14 C45 BMRB bmse000664 1 C7 C46 BMRB bmse000664 1 C3 C47 BMRB bmse000664 1 C11 C48 BMRB bmse000664 1 C12 C49 BMRB bmse000664 1 C1 C50 BMRB bmse000664 1 C13 C51 BMRB bmse000664 1 H112 H52 BMRB bmse000664 1 H102 H53 BMRB bmse000664 1 H109 H54 BMRB bmse000664 1 H95 H55 BMRB bmse000664 1 H96 H56 BMRB bmse000664 1 H103 H57 BMRB bmse000664 1 H99 H58 BMRB bmse000664 1 H113 H59 BMRB bmse000664 1 H107 H60 BMRB bmse000664 1 H65 H61 BMRB bmse000664 1 H64 H62 BMRB bmse000664 1 H66 H63 BMRB bmse000664 1 H108 H64 BMRB bmse000664 1 H105 H65 BMRB bmse000664 1 H97 H66 BMRB bmse000664 1 H98 H67 BMRB bmse000664 1 H73 H68 BMRB bmse000664 1 H75 H69 BMRB bmse000664 1 H74 H70 BMRB bmse000664 1 H111 H71 BMRB bmse000664 1 H101 H72 BMRB bmse000664 1 H93 H73 BMRB bmse000664 1 H94 H74 BMRB bmse000664 1 H110 H75 BMRB bmse000664 1 H104 H76 BMRB bmse000664 1 H100 H77 BMRB bmse000664 1 H106 H78 BMRB bmse000664 1 H117 H79 BMRB bmse000664 1 H67 H80 BMRB bmse000664 1 H69 H81 BMRB bmse000664 1 H68 H82 BMRB bmse000664 1 H57 H83 BMRB bmse000664 1 H55 H84 BMRB bmse000664 1 H56 H85 BMRB bmse000664 1 H77 H86 BMRB bmse000664 1 H78 H87 BMRB bmse000664 1 H76 H88 BMRB bmse000664 1 H61 H89 BMRB bmse000664 1 H63 H90 BMRB bmse000664 1 H62 H91 BMRB bmse000664 1 H79 H92 BMRB bmse000664 1 H80 H93 BMRB bmse000664 1 H81 H94 BMRB bmse000664 1 H91 H95 BMRB bmse000664 1 H92 H96 BMRB bmse000664 1 H70 H97 BMRB bmse000664 1 H71 H98 BMRB bmse000664 1 H72 H99 BMRB bmse000664 1 H58 H100 BMRB bmse000664 1 H59 H101 BMRB bmse000664 1 H60 H102 BMRB bmse000664 1 H114 H103 BMRB bmse000664 1 H116 H104 BMRB bmse000664 1 H118 H105 BMRB bmse000664 1 H115 H106 BMRB bmse000664 1 H83 H107 BMRB bmse000664 1 H84 H108 BMRB bmse000664 1 H82 H109 BMRB bmse000664 1 H87 H110 BMRB bmse000664 1 H86 H111 BMRB bmse000664 1 H85 H112 BMRB bmse000664 1 H52 H113 BMRB bmse000664 1 H53 H114 BMRB bmse000664 1 H54 H115 BMRB bmse000664 1 H89 H116 BMRB bmse000664 1 H88 H117 BMRB bmse000664 1 H90 H118 BMRB bmse000664 1 O51 O51 ALATIS bmse000664 1 O50 O50 ALATIS bmse000664 1 O44 O44 ALATIS bmse000664 1 O47 O47 ALATIS bmse000664 1 O48 O48 ALATIS bmse000664 1 O49 O49 ALATIS bmse000664 1 O46 O46 ALATIS bmse000664 1 O40 O40 ALATIS bmse000664 1 O42 O42 ALATIS bmse000664 1 O45 O45 ALATIS bmse000664 1 O41 O41 ALATIS bmse000664 1 O39 O39 ALATIS bmse000664 1 O43 O43 ALATIS bmse000664 1 N38 N38 ALATIS bmse000664 1 C32 C32 ALATIS bmse000664 1 C21 C21 ALATIS bmse000664 1 C35 C35 ALATIS bmse000664 1 C29 C29 ALATIS bmse000664 1 C16 C16 ALATIS bmse000664 1 C22 C22 ALATIS bmse000664 1 C18 C18 ALATIS bmse000664 1 C34 C34 ALATIS bmse000664 1 C26 C26 ALATIS bmse000664 1 C36 C36 ALATIS bmse000664 1 C5 C5 ALATIS bmse000664 1 C28 C28 ALATIS bmse000664 1 C24 C24 ALATIS bmse000664 1 C17 C17 ALATIS bmse000664 1 C8 C8 ALATIS bmse000664 1 C31 C31 ALATIS bmse000664 1 C20 C20 ALATIS bmse000664 1 C37 C37 ALATIS bmse000664 1 C15 C15 ALATIS bmse000664 1 C30 C30 ALATIS bmse000664 1 C23 C23 ALATIS bmse000664 1 C27 C27 ALATIS bmse000664 1 C19 C19 ALATIS bmse000664 1 C25 C25 ALATIS bmse000664 1 C33 C33 ALATIS bmse000664 1 C6 C6 ALATIS bmse000664 1 C2 C2 ALATIS bmse000664 1 C9 C9 ALATIS bmse000664 1 C4 C4 ALATIS bmse000664 1 C10 C10 ALATIS bmse000664 1 C14 C14 ALATIS bmse000664 1 C7 C7 ALATIS bmse000664 1 C3 C3 ALATIS bmse000664 1 C11 C11 ALATIS bmse000664 1 C12 C12 ALATIS bmse000664 1 C1 C1 ALATIS bmse000664 1 C13 C13 ALATIS bmse000664 1 H112 H112 ALATIS bmse000664 1 H102 H102 ALATIS bmse000664 1 H109 H109 ALATIS bmse000664 1 H95 H95 ALATIS bmse000664 1 H96 H96 ALATIS bmse000664 1 H103 H103 ALATIS bmse000664 1 H99 H99 ALATIS bmse000664 1 H113 H113 ALATIS bmse000664 1 H107 H107 ALATIS bmse000664 1 H65 H65 ALATIS bmse000664 1 H64 H64 ALATIS bmse000664 1 H66 H66 ALATIS bmse000664 1 H108 H108 ALATIS bmse000664 1 H105 H105 ALATIS bmse000664 1 H97 H97 ALATIS bmse000664 1 H98 H98 ALATIS bmse000664 1 H73 H73 ALATIS bmse000664 1 H75 H75 ALATIS bmse000664 1 H74 H74 ALATIS bmse000664 1 H111 H111 ALATIS bmse000664 1 H101 H101 ALATIS bmse000664 1 H93 H93 ALATIS bmse000664 1 H94 H94 ALATIS bmse000664 1 H110 H110 ALATIS bmse000664 1 H104 H104 ALATIS bmse000664 1 H100 H100 ALATIS bmse000664 1 H106 H106 ALATIS bmse000664 1 H117 H117 ALATIS bmse000664 1 H67 H67 ALATIS bmse000664 1 H69 H69 ALATIS bmse000664 1 H68 H68 ALATIS bmse000664 1 H57 H57 ALATIS bmse000664 1 H55 H55 ALATIS bmse000664 1 H56 H56 ALATIS bmse000664 1 H77 H77 ALATIS bmse000664 1 H78 H78 ALATIS bmse000664 1 H76 H76 ALATIS bmse000664 1 H61 H61 ALATIS bmse000664 1 H63 H63 ALATIS bmse000664 1 H62 H62 ALATIS bmse000664 1 H79 H79 ALATIS bmse000664 1 H80 H80 ALATIS bmse000664 1 H81 H81 ALATIS bmse000664 1 H91 H91 ALATIS bmse000664 1 H92 H92 ALATIS bmse000664 1 H70 H70 ALATIS bmse000664 1 H71 H71 ALATIS bmse000664 1 H72 H72 ALATIS bmse000664 1 H58 H58 ALATIS bmse000664 1 H59 H59 ALATIS bmse000664 1 H60 H60 ALATIS bmse000664 1 H114 H114 ALATIS bmse000664 1 H116 H116 ALATIS bmse000664 1 H118 H118 ALATIS bmse000664 1 H115 H115 ALATIS bmse000664 1 H83 H83 ALATIS bmse000664 1 H84 H84 ALATIS bmse000664 1 H82 H82 ALATIS bmse000664 1 H87 H87 ALATIS bmse000664 1 H86 H86 ALATIS bmse000664 1 H85 H85 ALATIS bmse000664 1 H52 H52 ALATIS bmse000664 1 H53 H53 ALATIS bmse000664 1 H54 H54 ALATIS bmse000664 1 H89 H89 ALATIS bmse000664 1 H88 H88 ALATIS bmse000664 1 H90 H90 ALATIS bmse000664 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 O51 C32 bmse000664 1 2 covalent SING O51 C34 bmse000664 1 3 covalent SING O50 C29 bmse000664 1 4 covalent SING C26 O50 bmse000664 1 5 covalent SING C35 O44 bmse000664 1 6 covalent SING O44 H117 bmse000664 1 7 covalent SING O47 C34 bmse000664 1 8 covalent SING O47 C19 bmse000664 1 9 covalent SING O48 C26 bmse000664 1 10 covalent SING O48 C23 bmse000664 1 11 covalent SING O49 C25 bmse000664 1 12 covalent SING O49 C33 bmse000664 1 13 covalent SING C36 O46 bmse000664 1 14 covalent SING O46 C13 bmse000664 1 15 covalent SING C28 O40 bmse000664 1 16 covalent SING O40 H114 bmse000664 1 17 covalent SING C31 O42 bmse000664 1 18 covalent SING O42 H116 bmse000664 1 19 covalent SING C37 O45 bmse000664 1 20 covalent SING O45 H118 bmse000664 1 21 covalent SING O41 C30 bmse000664 1 22 covalent SING O41 H115 bmse000664 1 23 covalent DOUB O39 C27 bmse000664 1 24 covalent DOUB O43 C33 bmse000664 1 25 covalent SING C24 N38 bmse000664 1 26 covalent SING N38 C11 bmse000664 1 27 covalent SING N38 C12 bmse000664 1 28 covalent SING C32 C21 bmse000664 1 29 covalent SING C32 C35 bmse000664 1 30 covalent SING C32 H112 bmse000664 1 31 covalent SING C21 C29 bmse000664 1 32 covalent SING C21 C5 bmse000664 1 33 covalent SING C21 H102 bmse000664 1 34 covalent SING C35 C16 bmse000664 1 35 covalent SING C35 C8 bmse000664 1 36 covalent SING C29 C22 bmse000664 1 37 covalent SING C29 H109 bmse000664 1 38 covalent SING C16 C18 bmse000664 1 39 covalent SING C16 H95 bmse000664 1 40 covalent SING C16 H96 bmse000664 1 41 covalent SING C22 C33 bmse000664 1 42 covalent SING C22 C6 bmse000664 1 43 covalent SING C22 H103 bmse000664 1 44 covalent SING C18 C27 bmse000664 1 45 covalent SING C18 C2 bmse000664 1 46 covalent SING C18 H99 bmse000664 1 47 covalent SING C34 C28 bmse000664 1 48 covalent SING C34 H113 bmse000664 1 49 covalent SING C26 C17 bmse000664 1 50 covalent SING C26 H107 bmse000664 1 51 covalent SING C36 C17 bmse000664 1 52 covalent SING C36 C31 bmse000664 1 53 covalent SING C36 C9 bmse000664 1 54 covalent SING C5 H65 bmse000664 1 55 covalent SING C5 H64 bmse000664 1 56 covalent SING C5 H66 bmse000664 1 57 covalent SING C28 C24 bmse000664 1 58 covalent SING C28 H108 bmse000664 1 59 covalent SING C24 C15 bmse000664 1 60 covalent SING C24 H105 bmse000664 1 61 covalent SING C17 H97 bmse000664 1 62 covalent SING C17 H98 bmse000664 1 63 covalent SING C8 H73 bmse000664 1 64 covalent SING C8 H75 bmse000664 1 65 covalent SING C8 H74 bmse000664 1 66 covalent SING C31 C23 bmse000664 1 67 covalent SING C31 H111 bmse000664 1 68 covalent SING C20 C30 bmse000664 1 69 covalent SING C20 C27 bmse000664 1 70 covalent SING C20 C4 bmse000664 1 71 covalent SING C20 H101 bmse000664 1 72 covalent SING C37 C30 bmse000664 1 73 covalent SING C37 C25 bmse000664 1 74 covalent SING C37 C10 bmse000664 1 75 covalent SING C15 C19 bmse000664 1 76 covalent SING C15 H93 bmse000664 1 77 covalent SING C15 H94 bmse000664 1 78 covalent SING C30 H110 bmse000664 1 79 covalent SING C23 C7 bmse000664 1 80 covalent SING C23 H104 bmse000664 1 81 covalent SING C19 C3 bmse000664 1 82 covalent SING C19 H100 bmse000664 1 83 covalent SING C25 C14 bmse000664 1 84 covalent SING C25 H106 bmse000664 1 85 covalent SING C6 H67 bmse000664 1 86 covalent SING C6 H69 bmse000664 1 87 covalent SING C6 H68 bmse000664 1 88 covalent SING C2 H57 bmse000664 1 89 covalent SING C2 H55 bmse000664 1 90 covalent SING C2 H56 bmse000664 1 91 covalent SING C9 H77 bmse000664 1 92 covalent SING C9 H78 bmse000664 1 93 covalent SING C9 H76 bmse000664 1 94 covalent SING C4 H61 bmse000664 1 95 covalent SING C4 H63 bmse000664 1 96 covalent SING C4 H62 bmse000664 1 97 covalent SING C10 H79 bmse000664 1 98 covalent SING C10 H80 bmse000664 1 99 covalent SING C10 H81 bmse000664 1 100 covalent SING C14 C1 bmse000664 1 101 covalent SING C14 H91 bmse000664 1 102 covalent SING C14 H92 bmse000664 1 103 covalent SING C7 H70 bmse000664 1 104 covalent SING C7 H71 bmse000664 1 105 covalent SING C7 H72 bmse000664 1 106 covalent SING C3 H58 bmse000664 1 107 covalent SING C3 H59 bmse000664 1 108 covalent SING C3 H60 bmse000664 1 109 covalent SING C11 H83 bmse000664 1 110 covalent SING C11 H84 bmse000664 1 111 covalent SING C11 H82 bmse000664 1 112 covalent SING C12 H87 bmse000664 1 113 covalent SING C12 H86 bmse000664 1 114 covalent SING C12 H85 bmse000664 1 115 covalent SING C1 H52 bmse000664 1 116 covalent SING C1 H53 bmse000664 1 117 covalent SING C1 H54 bmse000664 1 118 covalent SING C13 H89 bmse000664 1 119 covalent SING C13 H88 bmse000664 1 120 covalent SING C13 H90 bmse000664 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 111677802 sid erythromycin 'matching entry' bmse000664 1 no PubChem 16212992 cid erythromycin 'matching entry' bmse000664 1 no PubChem 24894626 sid erythromycin 'matching entry' bmse000664 1 no PubChem 40716673 sid erythromycin 'matching entry' bmse000664 1 no Sigma-Aldrich E6376_SIAL ? erythromycin 'matching entry' bmse000664 1 no ChemSpider 17340748 ? erythromycin 'matching entry' bmse000664 1 yes MMCD cq_01224 ? erythromycin 'matching entry' bmse000664 1 yes MDL MFCD00084654 ? erythromycin 'matching entry' bmse000664 1 no PDB ERY 'Chemical Component' erythromycin 'matching entry' bmse000664 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 bmse000664 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000664 _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 erythromycin 'natural abundance' 1 $erythromycin Solute Saturated 1 Sigma erythromycin n/a bmse000664 1 2 acetone '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000664 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000664 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 bmse000664 _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 bmse000664 1 temperature 298 K bmse000664 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000664 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000664 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000664 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000664 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000664 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000664 2 Processing bmse000664 2 'Data analysis' bmse000664 2 'Peak picking' bmse000664 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000664 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000664 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000664 3 'Peak picking' bmse000664 3 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 bmse000664 _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 bmse000664 _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 bmse000664 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000664 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000664 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000664 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000664 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000664 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000664 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000664 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' bmse000664 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000664 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000664 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000664 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000664 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000664 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000664 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000664 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000664 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000664 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000664 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000664 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000664 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000664 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000664 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000664 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 bmse000664 _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 bmse000664 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 0.251450200 bmse000664 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000664 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000664 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000664 1 3 '1D 13C' 1 $sample_1 bmse000664 1 4 '1D DEPT90' 1 $sample_1 bmse000664 1 5 '1D DEPT135' 1 $sample_1 bmse000664 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000664 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000664 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000664 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000664 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C32 C 13 84.019 4 C15 bmse000664 1 2 1 1 1 C21 C 13 80.270 4 C16 bmse000664 1 3 1 1 1 C35 C 13 74.984 4 C17 bmse000664 1 4 1 1 1 C29 C 13 78.924 4 C18 bmse000664 1 5 1 1 1 C16 C 13 39.375 4 C19 bmse000664 1 6 1 1 1 C22 C 13 77.206 4 C20 bmse000664 1 7 1 1 1 C18 C 13 75.425 4 C21 bmse000664 1 8 1 1 1 C34 C 13 103.539 1 C22 bmse000664 1 9 1 1 1 C26 C 13 96.984 1 C23 bmse000664 1 10 1 1 1 C36 C 13 74.863 4 C24 bmse000664 1 11 1 1 1 C5 C 13 49.709 4 C25 bmse000664 1 12 1 1 1 C28 C 13 71.830 4 C26 bmse000664 1 13 1 1 1 C24 C 13 69.735 4 C27 bmse000664 1 14 1 1 1 C17 C 13 35.721 4 C28 bmse000664 1 15 1 1 1 C8 C 13 44.551 4 C29 bmse000664 1 16 1 1 1 C31 C 13 68.899 4 C30 bmse000664 1 17 1 1 1 C20 C 13 66.298 4 C31 bmse000664 1 18 1 1 1 C37 C 13 73.570 4 C32 bmse000664 1 19 1 1 1 C15 C 13 26.925 4 C33 bmse000664 1 20 1 1 1 C30 C 13 66.210 4 C34 bmse000664 1 21 1 1 1 C23 C 13 45.591 4 C35 bmse000664 1 22 1 1 1 C27 C 13 176.161 4 C36 bmse000664 1 23 1 1 1 C19 C 13 84.019 4 C37 bmse000664 1 24 1 1 1 C25 C 13 80.270 4 C38 bmse000664 1 25 1 1 1 C33 C 13 176.161 4 C39 bmse000664 1 26 1 1 1 C6 C 13 40.875 4 C40 bmse000664 1 27 1 1 1 C2 C 13 40.855 4 C41 bmse000664 1 28 1 1 1 C9 C 13 40.250 4 C42 bmse000664 1 29 1 1 1 C4 C 13 21.908 4 C43 bmse000664 1 30 1 1 1 C10 C 13 21.538 4 C44 bmse000664 1 31 1 1 1 C14 C 13 22.073 4 C45 bmse000664 1 32 1 1 1 C7 C 13 19.213 4 C46 bmse000664 1 33 1 1 1 C3 C 13 18.742 4 C47 bmse000664 1 34 1 1 1 C11 C 13 17.026 4 C48 bmse000664 1 35 1 1 1 C12 C 13 16.286 4 C49 bmse000664 1 36 1 1 1 C1 C 13 12.486 4 C50 bmse000664 1 37 1 1 1 C13 C 13 11.153 4 C51 bmse000664 1 38 1 1 1 H112 H 1 5.093 4 H52 bmse000664 1 39 1 1 1 H102 H 1 4.123 4 H53 bmse000664 1 40 1 1 1 H109 H 1 3.963 4 H54 bmse000664 1 41 1 1 1 H95 H 1 2.428 4 H55 bmse000664 1 42 1 1 1 H96 H 1 1.696 4 H56 bmse000664 1 43 1 1 1 H103 H 1 3.899 4 H57 bmse000664 1 44 1 1 1 H99 H 1 3.392 4 H58 bmse000664 1 45 1 1 1 H113 H 1 4.565 1 H59 bmse000664 1 46 1 1 1 H107 H 1 4.874 1 H60 bmse000664 1 47 1 1 1 H65 H 1 3.344 4 H61 bmse000664 1 48 1 1 1 H64 H 1 2.761 4 H62 bmse000664 1 49 1 1 1 H66 H 1 2.311 4 H63 bmse000664 1 50 1 1 1 H108 H 1 2.565 4 H64 bmse000664 1 51 1 1 1 H105 H 1 2.890 4 H65 bmse000664 1 52 1 1 1 H97 H 1 3.141 4 H66 bmse000664 1 53 1 1 1 H98 H 1 3.021 4 H67 bmse000664 1 54 1 1 1 H73 H 1 2.290 4 H68 bmse000664 1 55 1 1 1 H75 H 1 2.062 4 H69 bmse000664 1 56 1 1 1 H74 H 1 1.447 4 H70 bmse000664 1 57 1 1 1 H111 H 1 3.141 4 H71 bmse000664 1 58 1 1 1 H101 H 1 3.021 4 H72 bmse000664 1 59 1 1 1 H93 H 1 1.597 4 H73 bmse000664 1 60 1 1 1 H94 H 1 2.428 4 H74 bmse000664 1 61 1 1 1 H110 H 1 1.597 4 H75 bmse000664 1 62 1 1 1 H104 H 1 1.917 4 H76 bmse000664 1 63 1 1 1 H100 H 1 1.189 4 H77 bmse000664 1 64 1 1 1 H106 H 1 5.093 4 H78 bmse000664 1 65 1 1 1 H67 H 1 0.822 4 H80 bmse000664 1 66 1 1 1 H69 H 1 1.917 4 H81 bmse000664 1 67 1 1 1 H68 H 1 1.189 4 H82 bmse000664 1 68 1 1 1 H57 H 1 3.344 4 H83 bmse000664 1 69 1 1 1 H55 H 1 2.761 4 H84 bmse000664 1 70 1 1 1 H56 H 1 2.311 4 H85 bmse000664 1 71 1 1 1 H77 H 1 2.290 4 H86 bmse000664 1 72 1 1 1 H78 H 1 2.062 4 H87 bmse000664 1 73 1 1 1 H76 H 1 1.447 4 H88 bmse000664 1 74 1 1 1 H61 H 1 0.822 4 H89 bmse000664 1 75 1 1 1 H63 H 1 1.917 4 H90 bmse000664 1 76 1 1 1 H62 H 1 1.189 4 H91 bmse000664 1 77 1 1 1 H79 H 1 3.344 4 H92 bmse000664 1 78 1 1 1 H80 H 1 2.761 4 H93 bmse000664 1 79 1 1 1 H81 H 1 2.311 4 H94 bmse000664 1 80 1 1 1 H91 H 1 1.696 4 H95 bmse000664 1 81 1 1 1 H92 H 1 3.141 4 H96 bmse000664 1 82 1 1 1 H70 H 1 2.290 4 H97 bmse000664 1 83 1 1 1 H71 H 1 2.062 4 H98 bmse000664 1 84 1 1 1 H72 H 1 1.447 4 H99 bmse000664 1 85 1 1 1 H58 H 1 0.822 4 H100 bmse000664 1 86 1 1 1 H59 H 1 1.917 4 H101 bmse000664 1 87 1 1 1 H60 H 1 1.189 4 H102 bmse000664 1 88 1 1 1 H83 H 1 3.344 4 H107 bmse000664 1 89 1 1 1 H84 H 1 2.761 4 H108 bmse000664 1 90 1 1 1 H82 H 1 2.311 4 H109 bmse000664 1 91 1 1 1 H87 H 1 2.290 4 H110 bmse000664 1 92 1 1 1 H86 H 1 2.062 4 H111 bmse000664 1 93 1 1 1 H85 H 1 1.447 4 H112 bmse000664 1 94 1 1 1 H52 H 1 0.822 4 H113 bmse000664 1 95 1 1 1 H53 H 1 1.917 4 H114 bmse000664 1 96 1 1 1 H54 H 1 1.189 4 H115 bmse000664 1 97 1 1 1 H89 H 1 3.344 4 H116 bmse000664 1 98 1 1 1 H88 H 1 2.761 4 H117 bmse000664 1 99 1 1 1 H90 H 1 2.311 4 H118 bmse000664 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000664 1 1 2 bmse000664 1 1 4 bmse000664 1 1 6 bmse000664 1 1 7 bmse000664 1 1 12 bmse000664 1 1 13 bmse000664 1 1 16 bmse000664 1 1 17 bmse000664 1 1 20 bmse000664 1 1 21 bmse000664 1 1 23 bmse000664 1 1 24 bmse000664 1 2 3 bmse000664 1 2 10 bmse000664 1 2 18 bmse000664 1 3 5 bmse000664 1 3 14 bmse000664 1 3 19 bmse000664 1 3 31 bmse000664 1 4 11 bmse000664 1 4 15 bmse000664 1 4 26 bmse000664 1 4 27 bmse000664 1 4 28 bmse000664 1 4 29 bmse000664 1 4 30 bmse000664 1 4 32 bmse000664 1 4 33 bmse000664 1 4 34 bmse000664 1 4 35 bmse000664 1 4 36 bmse000664 1 4 37 bmse000664 1 5 38 bmse000664 1 5 39 bmse000664 1 5 40 bmse000664 1 5 43 bmse000664 1 5 44 bmse000664 1 5 50 bmse000664 1 5 51 bmse000664 1 5 57 bmse000664 1 5 58 bmse000664 1 5 61 bmse000664 1 5 62 bmse000664 1 5 63 bmse000664 1 5 64 bmse000664 1 6 41 bmse000664 1 6 42 bmse000664 1 6 52 bmse000664 1 6 53 bmse000664 1 6 59 bmse000664 1 6 60 bmse000664 1 6 80 bmse000664 1 6 81 bmse000664 1 7 47 bmse000664 1 7 48 bmse000664 1 7 49 bmse000664 1 7 54 bmse000664 1 7 55 bmse000664 1 7 56 bmse000664 1 7 65 bmse000664 1 7 66 bmse000664 1 7 67 bmse000664 1 7 68 bmse000664 1 7 69 bmse000664 1 7 70 bmse000664 1 7 71 bmse000664 1 7 72 bmse000664 1 7 73 bmse000664 1 7 74 bmse000664 1 7 75 bmse000664 1 7 76 bmse000664 1 7 77 bmse000664 1 7 78 bmse000664 1 7 79 bmse000664 1 7 82 bmse000664 1 7 83 bmse000664 1 7 84 bmse000664 1 7 85 bmse000664 1 7 86 bmse000664 1 7 87 bmse000664 1 7 88 bmse000664 1 7 89 bmse000664 1 7 90 bmse000664 1 7 91 bmse000664 1 7 92 bmse000664 1 7 93 bmse000664 1 7 94 bmse000664 1 7 95 bmse000664 1 7 96 bmse000664 1 7 97 bmse000664 1 7 98 bmse000664 1 7 99 bmse000664 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 bmse000664 _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 bmse000664 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 2 $software_2 bmse000664 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000664 1 2 bmse000664 1 3 bmse000664 1 4 bmse000664 1 5 bmse000664 1 6 bmse000664 1 7 bmse000664 1 8 bmse000664 1 9 bmse000664 1 10 bmse000664 1 11 bmse000664 1 12 bmse000664 1 13 bmse000664 1 14 bmse000664 1 15 bmse000664 1 16 bmse000664 1 17 bmse000664 1 18 bmse000664 1 19 bmse000664 1 20 bmse000664 1 21 bmse000664 1 22 bmse000664 1 23 bmse000664 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 integration bmse000664 1 2 0.5 integration bmse000664 1 3 0.5 integration bmse000664 1 4 0.5 integration bmse000664 1 5 0.5 integration bmse000664 1 6 0.5 integration bmse000664 1 7 0.5 integration bmse000664 1 8 0.5 integration bmse000664 1 9 0.5 integration bmse000664 1 10 0.5 integration bmse000664 1 11 0.5 integration bmse000664 1 12 0.5 integration bmse000664 1 13 0.5 integration bmse000664 1 14 0.5 integration bmse000664 1 15 0.5 integration bmse000664 1 16 0.5 integration bmse000664 1 17 0.5 integration bmse000664 1 18 0.5 integration bmse000664 1 19 0.5 integration bmse000664 1 20 0.5 integration bmse000664 1 21 0.5 integration bmse000664 1 22 0.5 integration bmse000664 1 23 0.5 integration bmse000664 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.093 dd bmse000664 1 2 1 4.874 d bmse000664 1 3 1 4.565 d bmse000664 1 4 1 4.123 m bmse000664 1 5 1 3.963 d bmse000664 1 6 1 3.899 s bmse000664 1 7 1 3.392 m bmse000664 1 8 1 3.344 s bmse000664 1 9 1 3.141 m bmse000664 1 10 1 3.021 m bmse000664 1 11 1 2.890 m bmse000664 1 12 1 2.761 m bmse000664 1 13 1 2.565 m bmse000664 1 14 1 2.428 m bmse000664 1 15 1 2.311 m bmse000664 1 16 1 2.290 s bmse000664 1 17 1 2.062 m bmse000664 1 18 1 1.917 m bmse000664 1 19 1 1.696 m bmse000664 1 20 1 1.597 m bmse000664 1 21 1 1.447 m bmse000664 1 22 1 1.189 m bmse000664 1 23 1 0.822 m bmse000664 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.093 1 1 1 1 H112 bmse000664 1 1 1 5.093 1 1 1 1 H102 bmse000664 1 1 1 5.093 1 1 1 1 H109 bmse000664 1 1 1 5.093 1 1 1 1 H103 bmse000664 1 1 1 5.093 1 1 1 1 H99 bmse000664 1 1 1 5.093 1 1 1 1 H108 bmse000664 1 1 1 5.093 1 1 1 1 H105 bmse000664 1 1 1 5.093 1 1 1 1 H111 bmse000664 1 1 1 5.093 1 1 1 1 H101 bmse000664 1 1 1 5.093 1 1 1 1 H110 bmse000664 1 1 1 5.093 1 1 1 1 H104 bmse000664 1 1 1 5.093 1 1 1 1 H100 bmse000664 1 1 1 5.093 1 1 1 1 H106 bmse000664 1 2 1 4.874 1 1 1 1 H107 bmse000664 1 3 1 4.565 1 1 1 1 H113 bmse000664 1 4 1 4.123 1 1 1 1 H112 bmse000664 1 4 1 4.123 1 1 1 1 H102 bmse000664 1 4 1 4.123 1 1 1 1 H109 bmse000664 1 4 1 4.123 1 1 1 1 H103 bmse000664 1 4 1 4.123 1 1 1 1 H99 bmse000664 1 4 1 4.123 1 1 1 1 H108 bmse000664 1 4 1 4.123 1 1 1 1 H105 bmse000664 1 4 1 4.123 1 1 1 1 H111 bmse000664 1 4 1 4.123 1 1 1 1 H101 bmse000664 1 4 1 4.123 1 1 1 1 H110 bmse000664 1 4 1 4.123 1 1 1 1 H104 bmse000664 1 4 1 4.123 1 1 1 1 H100 bmse000664 1 4 1 4.123 1 1 1 1 H106 bmse000664 1 5 1 3.963 1 1 1 1 H112 bmse000664 1 5 1 3.963 1 1 1 1 H102 bmse000664 1 5 1 3.963 1 1 1 1 H109 bmse000664 1 5 1 3.963 1 1 1 1 H103 bmse000664 1 5 1 3.963 1 1 1 1 H99 bmse000664 1 5 1 3.963 1 1 1 1 H108 bmse000664 1 5 1 3.963 1 1 1 1 H105 bmse000664 1 5 1 3.963 1 1 1 1 H111 bmse000664 1 5 1 3.963 1 1 1 1 H101 bmse000664 1 5 1 3.963 1 1 1 1 H110 bmse000664 1 5 1 3.963 1 1 1 1 H104 bmse000664 1 5 1 3.963 1 1 1 1 H100 bmse000664 1 5 1 3.963 1 1 1 1 H106 bmse000664 1 6 1 3.899 1 1 1 1 H112 bmse000664 1 6 1 3.899 1 1 1 1 H102 bmse000664 1 6 1 3.899 1 1 1 1 H109 bmse000664 1 6 1 3.899 1 1 1 1 H103 bmse000664 1 6 1 3.899 1 1 1 1 H99 bmse000664 1 6 1 3.899 1 1 1 1 H108 bmse000664 1 6 1 3.899 1 1 1 1 H105 bmse000664 1 6 1 3.899 1 1 1 1 H111 bmse000664 1 6 1 3.899 1 1 1 1 H101 bmse000664 1 6 1 3.899 1 1 1 1 H110 bmse000664 1 6 1 3.899 1 1 1 1 H104 bmse000664 1 6 1 3.899 1 1 1 1 H100 bmse000664 1 6 1 3.899 1 1 1 1 H106 bmse000664 1 7 1 3.392 1 1 1 1 H112 bmse000664 1 7 1 3.392 1 1 1 1 H102 bmse000664 1 7 1 3.392 1 1 1 1 H109 bmse000664 1 7 1 3.392 1 1 1 1 H103 bmse000664 1 7 1 3.392 1 1 1 1 H99 bmse000664 1 7 1 3.392 1 1 1 1 H108 bmse000664 1 7 1 3.392 1 1 1 1 H105 bmse000664 1 7 1 3.392 1 1 1 1 H111 bmse000664 1 7 1 3.392 1 1 1 1 H101 bmse000664 1 7 1 3.392 1 1 1 1 H110 bmse000664 1 7 1 3.392 1 1 1 1 H104 bmse000664 1 7 1 3.392 1 1 1 1 H100 bmse000664 1 7 1 3.392 1 1 1 1 H106 bmse000664 1 8 1 3.344 1 1 1 1 H58 bmse000664 1 8 1 3.344 1 1 1 1 H59 bmse000664 1 8 1 3.344 1 1 1 1 H60 bmse000664 1 8 1 3.344 1 1 1 1 H83 bmse000664 1 8 1 3.344 1 1 1 1 H84 bmse000664 1 8 1 3.344 1 1 1 1 H82 bmse000664 1 8 1 3.344 1 1 1 1 H87 bmse000664 1 8 1 3.344 1 1 1 1 H86 bmse000664 1 8 1 3.344 1 1 1 1 H85 bmse000664 1 8 1 3.344 1 1 1 1 H52 bmse000664 1 8 1 3.344 1 1 1 1 H53 bmse000664 1 8 1 3.344 1 1 1 1 H54 bmse000664 1 8 1 3.344 1 1 1 1 H89 bmse000664 1 8 1 3.344 1 1 1 1 H88 bmse000664 1 8 1 3.344 1 1 1 1 H90 bmse000664 1 8 1 3.344 1 1 1 1 H65 bmse000664 1 8 1 3.344 1 1 1 1 H64 bmse000664 1 8 1 3.344 1 1 1 1 H66 bmse000664 1 8 1 3.344 1 1 1 1 H73 bmse000664 1 8 1 3.344 1 1 1 1 H75 bmse000664 1 8 1 3.344 1 1 1 1 H74 bmse000664 1 8 1 3.344 1 1 1 1 H67 bmse000664 1 8 1 3.344 1 1 1 1 H69 bmse000664 1 8 1 3.344 1 1 1 1 H68 bmse000664 1 8 1 3.344 1 1 1 1 H57 bmse000664 1 8 1 3.344 1 1 1 1 H55 bmse000664 1 8 1 3.344 1 1 1 1 H56 bmse000664 1 8 1 3.344 1 1 1 1 H77 bmse000664 1 8 1 3.344 1 1 1 1 H78 bmse000664 1 8 1 3.344 1 1 1 1 H76 bmse000664 1 8 1 3.344 1 1 1 1 H61 bmse000664 1 8 1 3.344 1 1 1 1 H63 bmse000664 1 8 1 3.344 1 1 1 1 H62 bmse000664 1 8 1 3.344 1 1 1 1 H79 bmse000664 1 8 1 3.344 1 1 1 1 H80 bmse000664 1 8 1 3.344 1 1 1 1 H81 bmse000664 1 8 1 3.344 1 1 1 1 H70 bmse000664 1 8 1 3.344 1 1 1 1 H71 bmse000664 1 8 1 3.344 1 1 1 1 H72 bmse000664 1 9 1 3.141 1 1 1 1 H112 bmse000664 1 9 1 3.141 1 1 1 1 H102 bmse000664 1 9 1 3.141 1 1 1 1 H109 bmse000664 1 9 1 3.141 1 1 1 1 H95 bmse000664 1 9 1 3.141 1 1 1 1 H96 bmse000664 1 9 1 3.141 1 1 1 1 H103 bmse000664 1 9 1 3.141 1 1 1 1 H99 bmse000664 1 9 1 3.141 1 1 1 1 H108 bmse000664 1 9 1 3.141 1 1 1 1 H105 bmse000664 1 9 1 3.141 1 1 1 1 H97 bmse000664 1 9 1 3.141 1 1 1 1 H98 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bmse000664 1 23 1 0.822 1 1 1 1 H56 bmse000664 1 23 1 0.822 1 1 1 1 H77 bmse000664 1 23 1 0.822 1 1 1 1 H78 bmse000664 1 23 1 0.822 1 1 1 1 H76 bmse000664 1 23 1 0.822 1 1 1 1 H61 bmse000664 1 23 1 0.822 1 1 1 1 H63 bmse000664 1 23 1 0.822 1 1 1 1 H62 bmse000664 1 23 1 0.822 1 1 1 1 H79 bmse000664 1 23 1 0.822 1 1 1 1 H80 bmse000664 1 23 1 0.822 1 1 1 1 H81 bmse000664 1 23 1 0.822 1 1 1 1 H70 bmse000664 1 23 1 0.822 1 1 1 1 H71 bmse000664 1 23 1 0.822 1 1 1 1 H72 bmse000664 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000664 1 2 bmse000664 1 3 bmse000664 1 4 bmse000664 1 5 bmse000664 1 6 bmse000664 1 7 bmse000664 1 8 bmse000664 1 9 bmse000664 1 10 bmse000664 1 11 bmse000664 1 12 bmse000664 1 13 bmse000664 1 14 bmse000664 1 15 bmse000664 1 16 bmse000664 1 17 bmse000664 1 18 bmse000664 1 19 bmse000664 1 20 bmse000664 1 21 bmse000664 1 22 bmse000664 1 23 bmse000664 1 24 bmse000664 1 25 bmse000664 1 26 bmse000664 1 27 bmse000664 1 28 bmse000664 1 29 bmse000664 1 30 bmse000664 1 31 bmse000664 1 32 bmse000664 1 33 bmse000664 1 34 bmse000664 1 35 bmse000664 1 36 bmse000664 1 37 bmse000664 1 38 bmse000664 1 39 bmse000664 1 40 bmse000664 1 41 bmse000664 1 42 bmse000664 1 43 bmse000664 1 44 bmse000664 1 45 bmse000664 1 46 bmse000664 1 47 bmse000664 1 48 bmse000664 1 49 bmse000664 1 50 bmse000664 1 51 bmse000664 1 52 bmse000664 1 53 bmse000664 1 54 bmse000664 1 55 bmse000664 1 56 bmse000664 1 57 bmse000664 1 58 bmse000664 1 59 bmse000664 1 60 bmse000664 1 61 bmse000664 1 62 bmse000664 1 63 bmse000664 1 64 bmse000664 1 65 bmse000664 1 66 bmse000664 1 67 bmse000664 1 68 bmse000664 1 69 bmse000664 1 70 bmse000664 1 71 bmse000664 1 72 bmse000664 1 73 bmse000664 1 74 bmse000664 1 75 bmse000664 1 76 bmse000664 1 77 bmse000664 1 78 bmse000664 1 79 bmse000664 1 80 bmse000664 1 81 bmse000664 1 82 bmse000664 1 83 bmse000664 1 84 bmse000664 1 85 bmse000664 1 86 bmse000664 1 87 bmse000664 1 88 bmse000664 1 89 bmse000664 1 90 bmse000664 1 91 bmse000664 1 92 bmse000664 1 93 bmse000664 1 94 bmse000664 1 95 bmse000664 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 0.67 Height bmse000664 1 2 0.71 Height bmse000664 1 3 0.72 Height bmse000664 1 4 0.64 Height bmse000664 1 5 1.02 Height bmse000664 1 6 0.95 Height bmse000664 1 7 1.05 Height bmse000664 1 8 1.07 Height bmse000664 1 9 0.51 Height bmse000664 1 10 0.54 Height bmse000664 1 11 0.50 Height bmse000664 1 12 0.42 Height bmse000664 1 13 0.89 Height bmse000664 1 14 0.83 Height bmse000664 1 15 1.45 Height bmse000664 1 16 0.30 Height bmse000664 1 17 0.36 Height bmse000664 1 18 0.46 Height bmse000664 1 19 0.46 Height bmse000664 1 20 1.10 Height bmse000664 1 21 1.11 Height bmse000664 1 22 0.99 Height bmse000664 1 23 0.83 Height bmse000664 1 24 1.06 Height bmse000664 1 25 8.84 Height bmse000664 1 26 1.06 Height bmse000664 1 27 0.72 Height bmse000664 1 28 0.81 Height bmse000664 1 29 0.78 Height bmse000664 1 30 0.83 Height bmse000664 1 31 0.94 Height bmse000664 1 32 0.72 Height bmse000664 1 33 0.99 Height bmse000664 1 34 0.79 Height bmse000664 1 35 0.48 Height bmse000664 1 36 0.54 Height bmse000664 1 37 0.43 Height bmse000664 1 38 0.29 Height bmse000664 1 39 0.36 Height bmse000664 1 40 0.24 Height bmse000664 1 41 0.28 Height bmse000664 1 42 0.28 Height bmse000664 1 43 0.45 Height bmse000664 1 44 0.28 Height bmse000664 1 45 0.23 Height bmse000664 1 46 0.90 Height bmse000664 1 47 0.99 Height bmse000664 1 48 1.89 Height bmse000664 1 49 1.00 Height bmse000664 1 50 2.00 Height bmse000664 1 51 2.74 Height bmse000664 1 52 1.79 Height bmse000664 1 53 1.10 Height bmse000664 1 54 0.36 Height bmse000664 1 55 0.59 Height bmse000664 1 56 0.45 Height bmse000664 1 57 0.46 Height bmse000664 1 58 0.70 Height bmse000664 1 59 0.69 Height bmse000664 1 60 0.48 Height bmse000664 1 61 0.41 Height bmse000664 1 62 0.53 Height bmse000664 1 63 0.49 Height bmse000664 1 64 0.47 Height bmse000664 1 65 0.45 Height bmse000664 1 66 0.45 Height bmse000664 1 67 0.64 Height bmse000664 1 68 0.70 Height bmse000664 1 69 1.24 Height bmse000664 1 70 1.22 Height bmse000664 1 71 0.65 Height bmse000664 1 72 0.53 Height bmse000664 1 73 0.50 Height bmse000664 1 74 5.23 Height bmse000664 1 75 0.52 Height bmse000664 1 76 1.12 Height bmse000664 1 77 0.59 Height bmse000664 1 78 4.19 Height bmse000664 1 79 4.26 Height bmse000664 1 80 1.76 Height bmse000664 1 81 8.16 Height bmse000664 1 82 2.05 Height bmse000664 1 83 4.20 Height bmse000664 1 84 7.27 Height bmse000664 1 85 6.60 Height bmse000664 1 86 6.15 Height bmse000664 1 87 5.21 Height bmse000664 1 88 4.83 Height bmse000664 1 89 4.83 Height bmse000664 1 90 9.33 Height bmse000664 1 91 4.71 Height bmse000664 1 92 0.86 Height bmse000664 1 93 1.88 Height bmse000664 1 94 3.67 Height bmse000664 1 95 1.69 Height bmse000664 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 5.1019 bmse000664 1 2 1 5.0974 bmse000664 1 3 1 5.0802 bmse000664 1 4 1 5.0756 bmse000664 1 5 1 4.8753 bmse000664 1 6 1 4.8655 bmse000664 1 7 1 4.5730 bmse000664 1 8 1 4.5585 bmse000664 1 9 1 4.1364 bmse000664 1 10 1 4.1241 bmse000664 1 11 1 4.1178 bmse000664 1 12 1 4.1054 bmse000664 1 13 1 3.9748 bmse000664 1 14 1 3.9567 bmse000664 1 15 1 3.8991 bmse000664 1 16 1 3.7326 bmse000664 1 17 1 3.7238 bmse000664 1 18 1 3.7122 bmse000664 1 19 1 3.6992 bmse000664 1 20 1 3.6302 bmse000664 1 21 1 3.6157 bmse000664 1 22 1 3.4997 bmse000664 1 23 1 3.3788 bmse000664 1 24 1 3.3535 bmse000664 1 25 1 3.3418 bmse000664 1 26 1 3.2946 bmse000664 1 27 1 3.1568 bmse000664 1 28 1 3.1503 bmse000664 1 29 1 3.1448 bmse000664 1 30 1 3.1359 bmse000664 1 31 1 3.1299 bmse000664 1 32 1 3.1154 bmse000664 1 33 1 2.9743 bmse000664 1 34 1 2.9557 bmse000664 1 35 1 2.9114 bmse000664 1 36 1 2.8968 bmse000664 1 37 1 2.8791 bmse000664 1 38 1 2.7705 bmse000664 1 39 1 2.7567 bmse000664 1 40 1 2.7431 bmse000664 1 41 1 2.5945 bmse000664 1 42 1 2.5872 bmse000664 1 43 1 2.5700 bmse000664 1 44 1 2.5497 bmse000664 1 45 1 2.5422 bmse000664 1 46 1 2.4434 bmse000664 1 47 1 2.4131 bmse000664 1 48 1 2.0957 bmse000664 1 49 1 2.0682 bmse000664 1 50 1 2.0639 bmse000664 1 51 1 2.0595 bmse000664 1 52 1 2.0551 bmse000664 1 53 1 2.0506 bmse000664 1 54 1 1.9456 bmse000664 1 55 1 1.9403 bmse000664 1 56 1 1.9305 bmse000664 1 57 1 1.9256 bmse000664 1 58 1 1.9172 bmse000664 1 59 1 1.9112 bmse000664 1 60 1 1.9019 bmse000664 1 61 1 1.8971 bmse000664 1 62 1 1.8895 bmse000664 1 63 1 1.7046 bmse000664 1 64 1 1.7008 bmse000664 1 65 1 1.6870 bmse000664 1 66 1 1.6832 bmse000664 1 67 1 1.6241 bmse000664 1 68 1 1.6139 bmse000664 1 69 1 1.6005 bmse000664 1 70 1 1.5942 bmse000664 1 71 1 1.5837 bmse000664 1 72 1 1.5712 bmse000664 1 73 1 1.5656 bmse000664 1 74 1 1.4723 bmse000664 1 75 1 1.4573 bmse000664 1 76 1 1.4431 bmse000664 1 77 1 1.4272 bmse000664 1 78 1 1.2631 bmse000664 1 79 1 1.2508 bmse000664 1 80 1 1.2340 bmse000664 1 81 1 1.2256 bmse000664 1 82 1 1.2163 bmse000664 1 83 1 1.1897 bmse000664 1 84 1 1.1812 bmse000664 1 85 1 1.1789 bmse000664 1 86 1 1.1693 bmse000664 1 87 1 1.1648 bmse000664 1 88 1 1.1573 bmse000664 1 89 1 1.1420 bmse000664 1 90 1 1.1327 bmse000664 1 91 1 1.1206 bmse000664 1 92 1 1.0955 bmse000664 1 93 1 0.8364 bmse000664 1 94 1 0.8216 bmse000664 1 95 1 0.8067 bmse000664 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 bmse000664 _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 bmse000664 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 2 $software_2 bmse000664 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000664 2 2 bmse000664 2 3 bmse000664 2 4 bmse000664 2 5 bmse000664 2 6 bmse000664 2 7 bmse000664 2 8 bmse000664 2 9 bmse000664 2 10 bmse000664 2 11 bmse000664 2 12 bmse000664 2 13 bmse000664 2 14 bmse000664 2 15 bmse000664 2 16 bmse000664 2 17 bmse000664 2 18 bmse000664 2 19 bmse000664 2 20 bmse000664 2 21 bmse000664 2 22 bmse000664 2 23 bmse000664 2 24 bmse000664 2 25 bmse000664 2 26 bmse000664 2 27 bmse000664 2 28 bmse000664 2 29 bmse000664 2 30 bmse000664 2 31 bmse000664 2 32 bmse000664 2 33 bmse000664 2 34 bmse000664 2 35 bmse000664 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 176.161 bmse000664 2 2 1 103.539 bmse000664 2 3 1 96.984 bmse000664 2 4 1 84.019 bmse000664 2 5 1 80.270 bmse000664 2 6 1 78.924 bmse000664 2 7 1 77.206 bmse000664 2 8 1 75.425 bmse000664 2 9 1 74.984 bmse000664 2 10 1 74.863 bmse000664 2 11 1 73.570 bmse000664 2 12 1 71.830 bmse000664 2 13 1 69.735 bmse000664 2 14 1 68.899 bmse000664 2 15 1 66.298 bmse000664 2 16 1 66.210 bmse000664 2 17 1 49.709 bmse000664 2 18 1 45.591 bmse000664 2 19 1 44.551 bmse000664 2 20 1 40.875 bmse000664 2 21 1 40.855 bmse000664 2 22 1 40.250 bmse000664 2 23 1 39.375 bmse000664 2 24 1 35.721 bmse000664 2 25 1 26.925 bmse000664 2 26 1 22.073 bmse000664 2 27 1 21.908 bmse000664 2 28 1 21.538 bmse000664 2 29 1 19.213 bmse000664 2 30 1 18.742 bmse000664 2 31 1 17.026 bmse000664 2 32 1 16.286 bmse000664 2 33 1 12.486 bmse000664 2 34 1 11.153 bmse000664 2 35 1 9.817 bmse000664 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 176.161 1 1 1 1 C27 bmse000664 2 1 1 176.161 1 1 1 1 C33 bmse000664 2 2 1 103.539 1 1 1 1 C34 bmse000664 2 3 1 96.984 1 1 1 1 C26 bmse000664 2 4 1 84.019 1 1 1 1 C32 bmse000664 2 4 1 84.019 1 1 1 1 C21 bmse000664 2 4 1 84.019 1 1 1 1 C29 bmse000664 2 4 1 84.019 1 1 1 1 C22 bmse000664 2 4 1 84.019 1 1 1 1 C18 bmse000664 2 4 1 84.019 1 1 1 1 C28 bmse000664 2 4 1 84.019 1 1 1 1 C24 bmse000664 2 4 1 84.019 1 1 1 1 C31 bmse000664 2 4 1 84.019 1 1 1 1 C20 bmse000664 2 4 1 84.019 1 1 1 1 C30 bmse000664 2 4 1 84.019 1 1 1 1 C23 bmse000664 2 4 1 84.019 1 1 1 1 C19 bmse000664 2 4 1 84.019 1 1 1 1 C25 bmse000664 2 5 1 80.270 1 1 1 1 C32 bmse000664 2 5 1 80.270 1 1 1 1 C21 bmse000664 2 5 1 80.270 1 1 1 1 C29 bmse000664 2 5 1 80.270 1 1 1 1 C22 bmse000664 2 5 1 80.270 1 1 1 1 C18 bmse000664 2 5 1 80.270 1 1 1 1 C28 bmse000664 2 5 1 80.270 1 1 1 1 C24 bmse000664 2 5 1 80.270 1 1 1 1 C31 bmse000664 2 5 1 80.270 1 1 1 1 C20 bmse000664 2 5 1 80.270 1 1 1 1 C30 bmse000664 2 5 1 80.270 1 1 1 1 C23 bmse000664 2 5 1 80.270 1 1 1 1 C19 bmse000664 2 5 1 80.270 1 1 1 1 C25 bmse000664 2 6 1 78.924 1 1 1 1 C32 bmse000664 2 6 1 78.924 1 1 1 1 C21 bmse000664 2 6 1 78.924 1 1 1 1 C29 bmse000664 2 6 1 78.924 1 1 1 1 C22 bmse000664 2 6 1 78.924 1 1 1 1 C18 bmse000664 2 6 1 78.924 1 1 1 1 C28 bmse000664 2 6 1 78.924 1 1 1 1 C24 bmse000664 2 6 1 78.924 1 1 1 1 C31 bmse000664 2 6 1 78.924 1 1 1 1 C20 bmse000664 2 6 1 78.924 1 1 1 1 C30 bmse000664 2 6 1 78.924 1 1 1 1 C23 bmse000664 2 6 1 78.924 1 1 1 1 C19 bmse000664 2 6 1 78.924 1 1 1 1 C25 bmse000664 2 7 1 77.206 1 1 1 1 C32 bmse000664 2 7 1 77.206 1 1 1 1 C21 bmse000664 2 7 1 77.206 1 1 1 1 C29 bmse000664 2 7 1 77.206 1 1 1 1 C22 bmse000664 2 7 1 77.206 1 1 1 1 C18 bmse000664 2 7 1 77.206 1 1 1 1 C28 bmse000664 2 7 1 77.206 1 1 1 1 C24 bmse000664 2 7 1 77.206 1 1 1 1 C31 bmse000664 2 7 1 77.206 1 1 1 1 C20 bmse000664 2 7 1 77.206 1 1 1 1 C30 bmse000664 2 7 1 77.206 1 1 1 1 C23 bmse000664 2 7 1 77.206 1 1 1 1 C19 bmse000664 2 7 1 77.206 1 1 1 1 C25 bmse000664 2 8 1 75.425 1 1 1 1 C32 bmse000664 2 8 1 75.425 1 1 1 1 C21 bmse000664 2 8 1 75.425 1 1 1 1 C29 bmse000664 2 8 1 75.425 1 1 1 1 C22 bmse000664 2 8 1 75.425 1 1 1 1 C18 bmse000664 2 8 1 75.425 1 1 1 1 C28 bmse000664 2 8 1 75.425 1 1 1 1 C24 bmse000664 2 8 1 75.425 1 1 1 1 C31 bmse000664 2 8 1 75.425 1 1 1 1 C20 bmse000664 2 8 1 75.425 1 1 1 1 C30 bmse000664 2 8 1 75.425 1 1 1 1 C23 bmse000664 2 8 1 75.425 1 1 1 1 C19 bmse000664 2 8 1 75.425 1 1 1 1 C25 bmse000664 2 9 1 74.984 1 1 1 1 C35 bmse000664 2 9 1 74.984 1 1 1 1 C36 bmse000664 2 9 1 74.984 1 1 1 1 C37 bmse000664 2 10 1 74.863 1 1 1 1 C35 bmse000664 2 10 1 74.863 1 1 1 1 C36 bmse000664 2 10 1 74.863 1 1 1 1 C37 bmse000664 2 11 1 73.570 1 1 1 1 C35 bmse000664 2 11 1 73.570 1 1 1 1 C36 bmse000664 2 11 1 73.570 1 1 1 1 C37 bmse000664 2 12 1 71.830 1 1 1 1 C32 bmse000664 2 12 1 71.830 1 1 1 1 C21 bmse000664 2 12 1 71.830 1 1 1 1 C29 bmse000664 2 12 1 71.830 1 1 1 1 C22 bmse000664 2 12 1 71.830 1 1 1 1 C18 bmse000664 2 12 1 71.830 1 1 1 1 C28 bmse000664 2 12 1 71.830 1 1 1 1 C24 bmse000664 2 12 1 71.830 1 1 1 1 C31 bmse000664 2 12 1 71.830 1 1 1 1 C20 bmse000664 2 12 1 71.830 1 1 1 1 C30 bmse000664 2 12 1 71.830 1 1 1 1 C23 bmse000664 2 12 1 71.830 1 1 1 1 C19 bmse000664 2 12 1 71.830 1 1 1 1 C25 bmse000664 2 13 1 69.735 1 1 1 1 C32 bmse000664 2 13 1 69.735 1 1 1 1 C21 bmse000664 2 13 1 69.735 1 1 1 1 C29 bmse000664 2 13 1 69.735 1 1 1 1 C22 bmse000664 2 13 1 69.735 1 1 1 1 C18 bmse000664 2 13 1 69.735 1 1 1 1 C28 bmse000664 2 13 1 69.735 1 1 1 1 C24 bmse000664 2 13 1 69.735 1 1 1 1 C31 bmse000664 2 13 1 69.735 1 1 1 1 C20 bmse000664 2 13 1 69.735 1 1 1 1 C30 bmse000664 2 13 1 69.735 1 1 1 1 C23 bmse000664 2 13 1 69.735 1 1 1 1 C19 bmse000664 2 13 1 69.735 1 1 1 1 C25 bmse000664 2 14 1 68.899 1 1 1 1 C32 bmse000664 2 14 1 68.899 1 1 1 1 C21 bmse000664 2 14 1 68.899 1 1 1 1 C29 bmse000664 2 14 1 68.899 1 1 1 1 C22 bmse000664 2 14 1 68.899 1 1 1 1 C18 bmse000664 2 14 1 68.899 1 1 1 1 C28 bmse000664 2 14 1 68.899 1 1 1 1 C24 bmse000664 2 14 1 68.899 1 1 1 1 C31 bmse000664 2 14 1 68.899 1 1 1 1 C20 bmse000664 2 14 1 68.899 1 1 1 1 C30 bmse000664 2 14 1 68.899 1 1 1 1 C23 bmse000664 2 14 1 68.899 1 1 1 1 C19 bmse000664 2 14 1 68.899 1 1 1 1 C25 bmse000664 2 15 1 66.298 1 1 1 1 C32 bmse000664 2 15 1 66.298 1 1 1 1 C21 bmse000664 2 15 1 66.298 1 1 1 1 C29 bmse000664 2 15 1 66.298 1 1 1 1 C22 bmse000664 2 15 1 66.298 1 1 1 1 C18 bmse000664 2 15 1 66.298 1 1 1 1 C28 bmse000664 2 15 1 66.298 1 1 1 1 C24 bmse000664 2 15 1 66.298 1 1 1 1 C31 bmse000664 2 15 1 66.298 1 1 1 1 C20 bmse000664 2 15 1 66.298 1 1 1 1 C30 bmse000664 2 15 1 66.298 1 1 1 1 C23 bmse000664 2 15 1 66.298 1 1 1 1 C19 bmse000664 2 15 1 66.298 1 1 1 1 C25 bmse000664 2 16 1 66.210 1 1 1 1 C32 bmse000664 2 16 1 66.210 1 1 1 1 C21 bmse000664 2 16 1 66.210 1 1 1 1 C29 bmse000664 2 16 1 66.210 1 1 1 1 C22 bmse000664 2 16 1 66.210 1 1 1 1 C18 bmse000664 2 16 1 66.210 1 1 1 1 C28 bmse000664 2 16 1 66.210 1 1 1 1 C24 bmse000664 2 16 1 66.210 1 1 1 1 C31 bmse000664 2 16 1 66.210 1 1 1 1 C20 bmse000664 2 16 1 66.210 1 1 1 1 C30 bmse000664 2 16 1 66.210 1 1 1 1 C23 bmse000664 2 16 1 66.210 1 1 1 1 C19 bmse000664 2 16 1 66.210 1 1 1 1 C25 bmse000664 2 17 1 49.709 1 1 1 1 C5 bmse000664 2 17 1 49.709 1 1 1 1 C8 bmse000664 2 17 1 49.709 1 1 1 1 C6 bmse000664 2 17 1 49.709 1 1 1 1 C2 bmse000664 2 17 1 49.709 1 1 1 1 C9 bmse000664 2 17 1 49.709 1 1 1 1 C4 bmse000664 2 17 1 49.709 1 1 1 1 C10 bmse000664 2 17 1 49.709 1 1 1 1 C7 bmse000664 2 17 1 49.709 1 1 1 1 C3 bmse000664 2 17 1 49.709 1 1 1 1 C11 bmse000664 2 17 1 49.709 1 1 1 1 C12 bmse000664 2 17 1 49.709 1 1 1 1 C1 bmse000664 2 17 1 49.709 1 1 1 1 C13 bmse000664 2 18 1 45.591 1 1 1 1 C32 bmse000664 2 18 1 45.591 1 1 1 1 C21 bmse000664 2 18 1 45.591 1 1 1 1 C29 bmse000664 2 18 1 45.591 1 1 1 1 C22 bmse000664 2 18 1 45.591 1 1 1 1 C18 bmse000664 2 18 1 45.591 1 1 1 1 C28 bmse000664 2 18 1 45.591 1 1 1 1 C24 bmse000664 2 18 1 45.591 1 1 1 1 C31 bmse000664 2 18 1 45.591 1 1 1 1 C20 bmse000664 2 18 1 45.591 1 1 1 1 C30 bmse000664 2 18 1 45.591 1 1 1 1 C23 bmse000664 2 18 1 45.591 1 1 1 1 C19 bmse000664 2 18 1 45.591 1 1 1 1 C25 bmse000664 2 19 1 44.551 1 1 1 1 C5 bmse000664 2 19 1 44.551 1 1 1 1 C8 bmse000664 2 19 1 44.551 1 1 1 1 C6 bmse000664 2 19 1 44.551 1 1 1 1 C2 bmse000664 2 19 1 44.551 1 1 1 1 C9 bmse000664 2 19 1 44.551 1 1 1 1 C4 bmse000664 2 19 1 44.551 1 1 1 1 C10 bmse000664 2 19 1 44.551 1 1 1 1 C7 bmse000664 2 19 1 44.551 1 1 1 1 C3 bmse000664 2 19 1 44.551 1 1 1 1 C11 bmse000664 2 19 1 44.551 1 1 1 1 C12 bmse000664 2 19 1 44.551 1 1 1 1 C1 bmse000664 2 19 1 44.551 1 1 1 1 C13 bmse000664 2 20 1 40.875 1 1 1 1 C5 bmse000664 2 20 1 40.875 1 1 1 1 C8 bmse000664 2 20 1 40.875 1 1 1 1 C6 bmse000664 2 20 1 40.875 1 1 1 1 C2 bmse000664 2 20 1 40.875 1 1 1 1 C9 bmse000664 2 20 1 40.875 1 1 1 1 C4 bmse000664 2 20 1 40.875 1 1 1 1 C10 bmse000664 2 20 1 40.875 1 1 1 1 C7 bmse000664 2 20 1 40.875 1 1 1 1 C3 bmse000664 2 20 1 40.875 1 1 1 1 C11 bmse000664 2 20 1 40.875 1 1 1 1 C12 bmse000664 2 20 1 40.875 1 1 1 1 C1 bmse000664 2 20 1 40.875 1 1 1 1 C13 bmse000664 2 21 1 40.855 1 1 1 1 C5 bmse000664 2 21 1 40.855 1 1 1 1 C8 bmse000664 2 21 1 40.855 1 1 1 1 C6 bmse000664 2 21 1 40.855 1 1 1 1 C2 bmse000664 2 21 1 40.855 1 1 1 1 C9 bmse000664 2 21 1 40.855 1 1 1 1 C4 bmse000664 2 21 1 40.855 1 1 1 1 C10 bmse000664 2 21 1 40.855 1 1 1 1 C7 bmse000664 2 21 1 40.855 1 1 1 1 C3 bmse000664 2 21 1 40.855 1 1 1 1 C11 bmse000664 2 21 1 40.855 1 1 1 1 C12 bmse000664 2 21 1 40.855 1 1 1 1 C1 bmse000664 2 21 1 40.855 1 1 1 1 C13 bmse000664 2 22 1 40.250 1 1 1 1 C5 bmse000664 2 22 1 40.250 1 1 1 1 C8 bmse000664 2 22 1 40.250 1 1 1 1 C6 bmse000664 2 22 1 40.250 1 1 1 1 C2 bmse000664 2 22 1 40.250 1 1 1 1 C9 bmse000664 2 22 1 40.250 1 1 1 1 C4 bmse000664 2 22 1 40.250 1 1 1 1 C10 bmse000664 2 22 1 40.250 1 1 1 1 C7 bmse000664 2 22 1 40.250 1 1 1 1 C3 bmse000664 2 22 1 40.250 1 1 1 1 C11 bmse000664 2 22 1 40.250 1 1 1 1 C12 bmse000664 2 22 1 40.250 1 1 1 1 C1 bmse000664 2 22 1 40.250 1 1 1 1 C13 bmse000664 2 23 1 39.375 1 1 1 1 C16 bmse000664 2 23 1 39.375 1 1 1 1 C17 bmse000664 2 23 1 39.375 1 1 1 1 C15 bmse000664 2 23 1 39.375 1 1 1 1 C14 bmse000664 2 24 1 35.721 1 1 1 1 C16 bmse000664 2 24 1 35.721 1 1 1 1 C17 bmse000664 2 24 1 35.721 1 1 1 1 C15 bmse000664 2 24 1 35.721 1 1 1 1 C14 bmse000664 2 25 1 26.925 1 1 1 1 C16 bmse000664 2 25 1 26.925 1 1 1 1 C17 bmse000664 2 25 1 26.925 1 1 1 1 C15 bmse000664 2 25 1 26.925 1 1 1 1 C14 bmse000664 2 26 1 22.073 1 1 1 1 C16 bmse000664 2 26 1 22.073 1 1 1 1 C17 bmse000664 2 26 1 22.073 1 1 1 1 C15 bmse000664 2 26 1 22.073 1 1 1 1 C14 bmse000664 2 27 1 21.908 1 1 1 1 C5 bmse000664 2 27 1 21.908 1 1 1 1 C8 bmse000664 2 27 1 21.908 1 1 1 1 C6 bmse000664 2 27 1 21.908 1 1 1 1 C2 bmse000664 2 27 1 21.908 1 1 1 1 C9 bmse000664 2 27 1 21.908 1 1 1 1 C4 bmse000664 2 27 1 21.908 1 1 1 1 C10 bmse000664 2 27 1 21.908 1 1 1 1 C7 bmse000664 2 27 1 21.908 1 1 1 1 C3 bmse000664 2 27 1 21.908 1 1 1 1 C11 bmse000664 2 27 1 21.908 1 1 1 1 C12 bmse000664 2 27 1 21.908 1 1 1 1 C1 bmse000664 2 27 1 21.908 1 1 1 1 C13 bmse000664 2 28 1 21.538 1 1 1 1 C5 bmse000664 2 28 1 21.538 1 1 1 1 C8 bmse000664 2 28 1 21.538 1 1 1 1 C6 bmse000664 2 28 1 21.538 1 1 1 1 C2 bmse000664 2 28 1 21.538 1 1 1 1 C9 bmse000664 2 28 1 21.538 1 1 1 1 C4 bmse000664 2 28 1 21.538 1 1 1 1 C10 bmse000664 2 28 1 21.538 1 1 1 1 C7 bmse000664 2 28 1 21.538 1 1 1 1 C3 bmse000664 2 28 1 21.538 1 1 1 1 C11 bmse000664 2 28 1 21.538 1 1 1 1 C12 bmse000664 2 28 1 21.538 1 1 1 1 C1 bmse000664 2 28 1 21.538 1 1 1 1 C13 bmse000664 2 29 1 19.213 1 1 1 1 C5 bmse000664 2 29 1 19.213 1 1 1 1 C8 bmse000664 2 29 1 19.213 1 1 1 1 C6 bmse000664 2 29 1 19.213 1 1 1 1 C2 bmse000664 2 29 1 19.213 1 1 1 1 C9 bmse000664 2 29 1 19.213 1 1 1 1 C4 bmse000664 2 29 1 19.213 1 1 1 1 C10 bmse000664 2 29 1 19.213 1 1 1 1 C7 bmse000664 2 29 1 19.213 1 1 1 1 C3 bmse000664 2 29 1 19.213 1 1 1 1 C11 bmse000664 2 29 1 19.213 1 1 1 1 C12 bmse000664 2 29 1 19.213 1 1 1 1 C1 bmse000664 2 29 1 19.213 1 1 1 1 C13 bmse000664 2 30 1 18.742 1 1 1 1 C5 bmse000664 2 30 1 18.742 1 1 1 1 C8 bmse000664 2 30 1 18.742 1 1 1 1 C6 bmse000664 2 30 1 18.742 1 1 1 1 C2 bmse000664 2 30 1 18.742 1 1 1 1 C9 bmse000664 2 30 1 18.742 1 1 1 1 C4 bmse000664 2 30 1 18.742 1 1 1 1 C10 bmse000664 2 30 1 18.742 1 1 1 1 C7 bmse000664 2 30 1 18.742 1 1 1 1 C3 bmse000664 2 30 1 18.742 1 1 1 1 C11 bmse000664 2 30 1 18.742 1 1 1 1 C12 bmse000664 2 30 1 18.742 1 1 1 1 C1 bmse000664 2 30 1 18.742 1 1 1 1 C13 bmse000664 2 31 1 17.026 1 1 1 1 C5 bmse000664 2 31 1 17.026 1 1 1 1 C8 bmse000664 2 31 1 17.026 1 1 1 1 C6 bmse000664 2 31 1 17.026 1 1 1 1 C2 bmse000664 2 31 1 17.026 1 1 1 1 C9 bmse000664 2 31 1 17.026 1 1 1 1 C4 bmse000664 2 31 1 17.026 1 1 1 1 C10 bmse000664 2 31 1 17.026 1 1 1 1 C7 bmse000664 2 31 1 17.026 1 1 1 1 C3 bmse000664 2 31 1 17.026 1 1 1 1 C11 bmse000664 2 31 1 17.026 1 1 1 1 C12 bmse000664 2 31 1 17.026 1 1 1 1 C1 bmse000664 2 31 1 17.026 1 1 1 1 C13 bmse000664 2 32 1 16.286 1 1 1 1 C5 bmse000664 2 32 1 16.286 1 1 1 1 C8 bmse000664 2 32 1 16.286 1 1 1 1 C6 bmse000664 2 32 1 16.286 1 1 1 1 C2 bmse000664 2 32 1 16.286 1 1 1 1 C9 bmse000664 2 32 1 16.286 1 1 1 1 C4 bmse000664 2 32 1 16.286 1 1 1 1 C10 bmse000664 2 32 1 16.286 1 1 1 1 C7 bmse000664 2 32 1 16.286 1 1 1 1 C3 bmse000664 2 32 1 16.286 1 1 1 1 C11 bmse000664 2 32 1 16.286 1 1 1 1 C12 bmse000664 2 32 1 16.286 1 1 1 1 C1 bmse000664 2 32 1 16.286 1 1 1 1 C13 bmse000664 2 33 1 12.486 1 1 1 1 C5 bmse000664 2 33 1 12.486 1 1 1 1 C8 bmse000664 2 33 1 12.486 1 1 1 1 C6 bmse000664 2 33 1 12.486 1 1 1 1 C2 bmse000664 2 33 1 12.486 1 1 1 1 C9 bmse000664 2 33 1 12.486 1 1 1 1 C4 bmse000664 2 33 1 12.486 1 1 1 1 C10 bmse000664 2 33 1 12.486 1 1 1 1 C7 bmse000664 2 33 1 12.486 1 1 1 1 C3 bmse000664 2 33 1 12.486 1 1 1 1 C11 bmse000664 2 33 1 12.486 1 1 1 1 C12 bmse000664 2 33 1 12.486 1 1 1 1 C1 bmse000664 2 33 1 12.486 1 1 1 1 C13 bmse000664 2 34 1 11.153 1 1 1 1 C5 bmse000664 2 34 1 11.153 1 1 1 1 C8 bmse000664 2 34 1 11.153 1 1 1 1 C6 bmse000664 2 34 1 11.153 1 1 1 1 C2 bmse000664 2 34 1 11.153 1 1 1 1 C9 bmse000664 2 34 1 11.153 1 1 1 1 C4 bmse000664 2 34 1 11.153 1 1 1 1 C10 bmse000664 2 34 1 11.153 1 1 1 1 C7 bmse000664 2 34 1 11.153 1 1 1 1 C3 bmse000664 2 34 1 11.153 1 1 1 1 C11 bmse000664 2 34 1 11.153 1 1 1 1 C12 bmse000664 2 34 1 11.153 1 1 1 1 C1 bmse000664 2 34 1 11.153 1 1 1 1 C13 bmse000664 2 35 1 9.817 1 1 1 1 C5 bmse000664 2 35 1 9.817 1 1 1 1 C8 bmse000664 2 35 1 9.817 1 1 1 1 C6 bmse000664 2 35 1 9.817 1 1 1 1 C2 bmse000664 2 35 1 9.817 1 1 1 1 C9 bmse000664 2 35 1 9.817 1 1 1 1 C4 bmse000664 2 35 1 9.817 1 1 1 1 C10 bmse000664 2 35 1 9.817 1 1 1 1 C7 bmse000664 2 35 1 9.817 1 1 1 1 C3 bmse000664 2 35 1 9.817 1 1 1 1 C11 bmse000664 2 35 1 9.817 1 1 1 1 C12 bmse000664 2 35 1 9.817 1 1 1 1 C1 bmse000664 2 35 1 9.817 1 1 1 1 C13 bmse000664 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000664 2 2 bmse000664 2 3 bmse000664 2 4 bmse000664 2 5 bmse000664 2 6 bmse000664 2 7 bmse000664 2 8 bmse000664 2 9 bmse000664 2 10 bmse000664 2 11 bmse000664 2 12 bmse000664 2 13 bmse000664 2 14 bmse000664 2 15 bmse000664 2 16 bmse000664 2 17 bmse000664 2 18 bmse000664 2 19 bmse000664 2 20 bmse000664 2 21 bmse000664 2 22 bmse000664 2 23 bmse000664 2 24 bmse000664 2 25 bmse000664 2 26 bmse000664 2 27 bmse000664 2 28 bmse000664 2 29 bmse000664 2 30 bmse000664 2 31 bmse000664 2 32 bmse000664 2 33 bmse000664 2 34 bmse000664 2 35 bmse000664 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 0.30 Height bmse000664 2 2 0.49 Height bmse000664 2 3 0.53 Height bmse000664 2 4 0.37 Height bmse000664 2 5 0.36 Height bmse000664 2 6 0.30 Height bmse000664 2 7 0.51 Height bmse000664 2 8 0.29 Height bmse000664 2 9 0.54 Height bmse000664 2 10 0.13 Height bmse000664 2 11 0.83 Height bmse000664 2 12 0.31 Height bmse000664 2 13 0.24 Height bmse000664 2 14 0.61 Height bmse000664 2 15 0.60 Height bmse000664 2 16 0.46 Height bmse000664 2 17 0.80 Height bmse000664 2 18 0.50 Height bmse000664 2 19 0.28 Height bmse000664 2 20 0.17 Height bmse000664 2 21 0.13 Height bmse000664 2 22 0.12 Height bmse000664 2 23 0.35 Height bmse000664 2 24 0.51 Height bmse000664 2 25 0.25 Height bmse000664 2 26 0.53 Height bmse000664 2 27 0.81 Height bmse000664 2 28 0.91 Height bmse000664 2 29 0.74 Height bmse000664 2 30 0.76 Height bmse000664 2 31 0.37 Height bmse000664 2 32 0.22 Height bmse000664 2 33 0.69 Height bmse000664 2 34 0.75 Height bmse000664 2 35 0.78 Height bmse000664 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 1 176.1609 bmse000664 2 2 1 103.5386 bmse000664 2 3 1 96.9837 bmse000664 2 4 1 84.0188 bmse000664 2 5 1 80.2697 bmse000664 2 6 1 78.9239 bmse000664 2 7 1 77.2059 bmse000664 2 8 1 75.4254 bmse000664 2 9 1 74.9839 bmse000664 2 10 1 74.8625 bmse000664 2 11 1 73.5695 bmse000664 2 12 1 71.8297 bmse000664 2 13 1 69.7347 bmse000664 2 14 1 68.8989 bmse000664 2 15 1 66.2984 bmse000664 2 16 1 66.2103 bmse000664 2 17 1 49.7089 bmse000664 2 18 1 45.5906 bmse000664 2 19 1 44.5510 bmse000664 2 20 1 40.8754 bmse000664 2 21 1 40.8553 bmse000664 2 22 1 40.2504 bmse000664 2 23 1 39.3752 bmse000664 2 24 1 35.7206 bmse000664 2 25 1 26.9249 bmse000664 2 26 1 22.0731 bmse000664 2 27 1 21.9082 bmse000664 2 28 1 21.5383 bmse000664 2 29 1 19.2127 bmse000664 2 30 1 18.7418 bmse000664 2 31 1 17.0263 bmse000664 2 32 1 16.2862 bmse000664 2 33 1 12.4860 bmse000664 2 34 1 11.1527 bmse000664 2 35 1 9.8169 bmse000664 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000664 _Spectral_peak_list.ID 3 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _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 bmse000664 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000664 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000664 3 2 bmse000664 3 3 bmse000664 3 4 bmse000664 3 5 bmse000664 3 6 bmse000664 3 7 bmse000664 3 8 bmse000664 3 9 bmse000664 3 10 bmse000664 3 11 bmse000664 3 12 bmse000664 3 13 bmse000664 3 14 bmse000664 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 103.539 bmse000664 3 2 1 96.984 bmse000664 3 3 1 84.019 bmse000664 3 4 1 80.270 bmse000664 3 5 1 78.925 bmse000664 3 6 1 77.206 bmse000664 3 7 1 71.830 bmse000664 3 8 1 69.736 bmse000664 3 9 1 68.900 bmse000664 3 10 1 66.326 bmse000664 3 11 1 66.300 bmse000664 3 12 1 66.210 bmse000664 3 13 1 45.591 bmse000664 3 14 1 44.551 bmse000664 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 103.539 1 1 1 1 C34 bmse000664 3 2 1 96.984 1 1 1 1 C26 bmse000664 3 3 1 84.019 1 1 1 1 C32 bmse000664 3 3 1 84.019 1 1 1 1 C21 bmse000664 3 3 1 84.019 1 1 1 1 C29 bmse000664 3 3 1 84.019 1 1 1 1 C22 bmse000664 3 3 1 84.019 1 1 1 1 C18 bmse000664 3 3 1 84.019 1 1 1 1 C28 bmse000664 3 3 1 84.019 1 1 1 1 C24 bmse000664 3 3 1 84.019 1 1 1 1 C31 bmse000664 3 3 1 84.019 1 1 1 1 C20 bmse000664 3 3 1 84.019 1 1 1 1 C30 bmse000664 3 3 1 84.019 1 1 1 1 C23 bmse000664 3 3 1 84.019 1 1 1 1 C19 bmse000664 3 3 1 84.019 1 1 1 1 C25 bmse000664 3 4 1 80.270 1 1 1 1 C32 bmse000664 3 4 1 80.270 1 1 1 1 C21 bmse000664 3 4 1 80.270 1 1 1 1 C29 bmse000664 3 4 1 80.270 1 1 1 1 C22 bmse000664 3 4 1 80.270 1 1 1 1 C18 bmse000664 3 4 1 80.270 1 1 1 1 C28 bmse000664 3 4 1 80.270 1 1 1 1 C24 bmse000664 3 4 1 80.270 1 1 1 1 C31 bmse000664 3 4 1 80.270 1 1 1 1 C20 bmse000664 3 4 1 80.270 1 1 1 1 C30 bmse000664 3 4 1 80.270 1 1 1 1 C23 bmse000664 3 4 1 80.270 1 1 1 1 C19 bmse000664 3 4 1 80.270 1 1 1 1 C25 bmse000664 3 5 1 78.925 1 1 1 1 C32 bmse000664 3 5 1 78.925 1 1 1 1 C21 bmse000664 3 5 1 78.925 1 1 1 1 C29 bmse000664 3 5 1 78.925 1 1 1 1 C22 bmse000664 3 5 1 78.925 1 1 1 1 C18 bmse000664 3 5 1 78.925 1 1 1 1 C28 bmse000664 3 5 1 78.925 1 1 1 1 C24 bmse000664 3 5 1 78.925 1 1 1 1 C31 bmse000664 3 5 1 78.925 1 1 1 1 C20 bmse000664 3 5 1 78.925 1 1 1 1 C30 bmse000664 3 5 1 78.925 1 1 1 1 C23 bmse000664 3 5 1 78.925 1 1 1 1 C19 bmse000664 3 5 1 78.925 1 1 1 1 C25 bmse000664 3 6 1 77.206 1 1 1 1 C32 bmse000664 3 6 1 77.206 1 1 1 1 C21 bmse000664 3 6 1 77.206 1 1 1 1 C29 bmse000664 3 6 1 77.206 1 1 1 1 C22 bmse000664 3 6 1 77.206 1 1 1 1 C18 bmse000664 3 6 1 77.206 1 1 1 1 C28 bmse000664 3 6 1 77.206 1 1 1 1 C24 bmse000664 3 6 1 77.206 1 1 1 1 C31 bmse000664 3 6 1 77.206 1 1 1 1 C20 bmse000664 3 6 1 77.206 1 1 1 1 C30 bmse000664 3 6 1 77.206 1 1 1 1 C23 bmse000664 3 6 1 77.206 1 1 1 1 C19 bmse000664 3 6 1 77.206 1 1 1 1 C25 bmse000664 3 7 1 71.830 1 1 1 1 C32 bmse000664 3 7 1 71.830 1 1 1 1 C21 bmse000664 3 7 1 71.830 1 1 1 1 C29 bmse000664 3 7 1 71.830 1 1 1 1 C22 bmse000664 3 7 1 71.830 1 1 1 1 C18 bmse000664 3 7 1 71.830 1 1 1 1 C28 bmse000664 3 7 1 71.830 1 1 1 1 C24 bmse000664 3 7 1 71.830 1 1 1 1 C31 bmse000664 3 7 1 71.830 1 1 1 1 C20 bmse000664 3 7 1 71.830 1 1 1 1 C30 bmse000664 3 7 1 71.830 1 1 1 1 C23 bmse000664 3 7 1 71.830 1 1 1 1 C19 bmse000664 3 7 1 71.830 1 1 1 1 C25 bmse000664 3 8 1 69.736 1 1 1 1 C32 bmse000664 3 8 1 69.736 1 1 1 1 C21 bmse000664 3 8 1 69.736 1 1 1 1 C29 bmse000664 3 8 1 69.736 1 1 1 1 C22 bmse000664 3 8 1 69.736 1 1 1 1 C18 bmse000664 3 8 1 69.736 1 1 1 1 C28 bmse000664 3 8 1 69.736 1 1 1 1 C24 bmse000664 3 8 1 69.736 1 1 1 1 C31 bmse000664 3 8 1 69.736 1 1 1 1 C20 bmse000664 3 8 1 69.736 1 1 1 1 C30 bmse000664 3 8 1 69.736 1 1 1 1 C23 bmse000664 3 8 1 69.736 1 1 1 1 C19 bmse000664 3 8 1 69.736 1 1 1 1 C25 bmse000664 3 9 1 68.900 1 1 1 1 C32 bmse000664 3 9 1 68.900 1 1 1 1 C21 bmse000664 3 9 1 68.900 1 1 1 1 C29 bmse000664 3 9 1 68.900 1 1 1 1 C22 bmse000664 3 9 1 68.900 1 1 1 1 C18 bmse000664 3 9 1 68.900 1 1 1 1 C28 bmse000664 3 9 1 68.900 1 1 1 1 C24 bmse000664 3 9 1 68.900 1 1 1 1 C31 bmse000664 3 9 1 68.900 1 1 1 1 C20 bmse000664 3 9 1 68.900 1 1 1 1 C30 bmse000664 3 9 1 68.900 1 1 1 1 C23 bmse000664 3 9 1 68.900 1 1 1 1 C19 bmse000664 3 9 1 68.900 1 1 1 1 C25 bmse000664 3 10 1 66.326 1 1 1 1 C32 bmse000664 3 10 1 66.326 1 1 1 1 C21 bmse000664 3 10 1 66.326 1 1 1 1 C29 bmse000664 3 10 1 66.326 1 1 1 1 C22 bmse000664 3 10 1 66.326 1 1 1 1 C18 bmse000664 3 10 1 66.326 1 1 1 1 C28 bmse000664 3 10 1 66.326 1 1 1 1 C24 bmse000664 3 10 1 66.326 1 1 1 1 C31 bmse000664 3 10 1 66.326 1 1 1 1 C20 bmse000664 3 10 1 66.326 1 1 1 1 C30 bmse000664 3 10 1 66.326 1 1 1 1 C23 bmse000664 3 10 1 66.326 1 1 1 1 C19 bmse000664 3 10 1 66.326 1 1 1 1 C25 bmse000664 3 11 1 66.300 1 1 1 1 C32 bmse000664 3 11 1 66.300 1 1 1 1 C21 bmse000664 3 11 1 66.300 1 1 1 1 C29 bmse000664 3 11 1 66.300 1 1 1 1 C22 bmse000664 3 11 1 66.300 1 1 1 1 C18 bmse000664 3 11 1 66.300 1 1 1 1 C28 bmse000664 3 11 1 66.300 1 1 1 1 C24 bmse000664 3 11 1 66.300 1 1 1 1 C31 bmse000664 3 11 1 66.300 1 1 1 1 C20 bmse000664 3 11 1 66.300 1 1 1 1 C30 bmse000664 3 11 1 66.300 1 1 1 1 C23 bmse000664 3 11 1 66.300 1 1 1 1 C19 bmse000664 3 11 1 66.300 1 1 1 1 C25 bmse000664 3 12 1 66.210 1 1 1 1 C32 bmse000664 3 12 1 66.210 1 1 1 1 C21 bmse000664 3 12 1 66.210 1 1 1 1 C29 bmse000664 3 12 1 66.210 1 1 1 1 C22 bmse000664 3 12 1 66.210 1 1 1 1 C18 bmse000664 3 12 1 66.210 1 1 1 1 C28 bmse000664 3 12 1 66.210 1 1 1 1 C24 bmse000664 3 12 1 66.210 1 1 1 1 C31 bmse000664 3 12 1 66.210 1 1 1 1 C20 bmse000664 3 12 1 66.210 1 1 1 1 C30 bmse000664 3 12 1 66.210 1 1 1 1 C23 bmse000664 3 12 1 66.210 1 1 1 1 C19 bmse000664 3 12 1 66.210 1 1 1 1 C25 bmse000664 3 13 1 45.591 1 1 1 1 C32 bmse000664 3 13 1 45.591 1 1 1 1 C21 bmse000664 3 13 1 45.591 1 1 1 1 C29 bmse000664 3 13 1 45.591 1 1 1 1 C22 bmse000664 3 13 1 45.591 1 1 1 1 C18 bmse000664 3 13 1 45.591 1 1 1 1 C28 bmse000664 3 13 1 45.591 1 1 1 1 C24 bmse000664 3 13 1 45.591 1 1 1 1 C31 bmse000664 3 13 1 45.591 1 1 1 1 C20 bmse000664 3 13 1 45.591 1 1 1 1 C30 bmse000664 3 13 1 45.591 1 1 1 1 C23 bmse000664 3 13 1 45.591 1 1 1 1 C19 bmse000664 3 13 1 45.591 1 1 1 1 C25 bmse000664 3 14 1 44.551 1 1 1 1 C32 bmse000664 3 14 1 44.551 1 1 1 1 C21 bmse000664 3 14 1 44.551 1 1 1 1 C29 bmse000664 3 14 1 44.551 1 1 1 1 C22 bmse000664 3 14 1 44.551 1 1 1 1 C18 bmse000664 3 14 1 44.551 1 1 1 1 C28 bmse000664 3 14 1 44.551 1 1 1 1 C24 bmse000664 3 14 1 44.551 1 1 1 1 C31 bmse000664 3 14 1 44.551 1 1 1 1 C20 bmse000664 3 14 1 44.551 1 1 1 1 C30 bmse000664 3 14 1 44.551 1 1 1 1 C23 bmse000664 3 14 1 44.551 1 1 1 1 C19 bmse000664 3 14 1 44.551 1 1 1 1 C25 bmse000664 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000664 _Spectral_peak_list.ID 4 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _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 bmse000664 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000664 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000664 4 2 bmse000664 4 3 bmse000664 4 4 bmse000664 4 5 bmse000664 4 6 bmse000664 4 7 bmse000664 4 8 bmse000664 4 9 bmse000664 4 10 bmse000664 4 11 bmse000664 4 12 bmse000664 4 13 bmse000664 4 14 bmse000664 4 15 bmse000664 4 16 bmse000664 4 17 bmse000664 4 18 bmse000664 4 19 bmse000664 4 20 bmse000664 4 21 bmse000664 4 22 bmse000664 4 23 bmse000664 4 24 bmse000664 4 25 bmse000664 4 26 bmse000664 4 27 bmse000664 4 28 bmse000664 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 103.539 positive bmse000664 4 2 1 96.982 positive bmse000664 4 3 1 84.017 positive bmse000664 4 4 1 80.271 positive bmse000664 4 5 1 78.921 positive bmse000664 4 6 1 77.209 positive bmse000664 4 7 1 71.829 positive bmse000664 4 8 1 69.734 positive bmse000664 4 9 1 68.899 positive bmse000664 4 10 1 66.299 positive bmse000664 4 11 1 66.211 positive bmse000664 4 12 1 49.706 positive bmse000664 4 13 1 45.587 positive bmse000664 4 14 1 44.548 positive bmse000664 4 15 1 40.875 positive bmse000664 4 16 1 40.673 positive bmse000664 4 17 1 39.373 negative bmse000664 4 18 1 35.716 negative bmse000664 4 19 1 30.025 negative bmse000664 4 20 1 22.072 negative bmse000664 4 21 1 21.914 positive bmse000664 4 22 1 21.538 positive bmse000664 4 23 1 19.210 positive bmse000664 4 24 1 18.734 positive bmse000664 4 25 1 17.027 positive bmse000664 4 26 1 12.490 positive bmse000664 4 27 1 11.145 positive bmse000664 4 28 1 9.815 positive bmse000664 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 103.539 1 1 1 1 C34 bmse000664 4 2 1 96.982 1 1 1 1 C26 bmse000664 4 3 1 84.017 1 1 1 1 C32 bmse000664 4 3 1 84.017 1 1 1 1 C21 bmse000664 4 3 1 84.017 1 1 1 1 C29 bmse000664 4 3 1 84.017 1 1 1 1 C22 bmse000664 4 3 1 84.017 1 1 1 1 C18 bmse000664 4 3 1 84.017 1 1 1 1 C28 bmse000664 4 3 1 84.017 1 1 1 1 C24 bmse000664 4 3 1 84.017 1 1 1 1 C31 bmse000664 4 3 1 84.017 1 1 1 1 C20 bmse000664 4 3 1 84.017 1 1 1 1 C30 bmse000664 4 3 1 84.017 1 1 1 1 C23 bmse000664 4 3 1 84.017 1 1 1 1 C19 bmse000664 4 3 1 84.017 1 1 1 1 C25 bmse000664 4 4 1 80.271 1 1 1 1 C32 bmse000664 4 4 1 80.271 1 1 1 1 C21 bmse000664 4 4 1 80.271 1 1 1 1 C29 bmse000664 4 4 1 80.271 1 1 1 1 C22 bmse000664 4 4 1 80.271 1 1 1 1 C18 bmse000664 4 4 1 80.271 1 1 1 1 C28 bmse000664 4 4 1 80.271 1 1 1 1 C24 bmse000664 4 4 1 80.271 1 1 1 1 C31 bmse000664 4 4 1 80.271 1 1 1 1 C20 bmse000664 4 4 1 80.271 1 1 1 1 C30 bmse000664 4 4 1 80.271 1 1 1 1 C23 bmse000664 4 4 1 80.271 1 1 1 1 C19 bmse000664 4 4 1 80.271 1 1 1 1 C25 bmse000664 4 5 1 78.921 1 1 1 1 C32 bmse000664 4 5 1 78.921 1 1 1 1 C21 bmse000664 4 5 1 78.921 1 1 1 1 C29 bmse000664 4 5 1 78.921 1 1 1 1 C22 bmse000664 4 5 1 78.921 1 1 1 1 C18 bmse000664 4 5 1 78.921 1 1 1 1 C28 bmse000664 4 5 1 78.921 1 1 1 1 C24 bmse000664 4 5 1 78.921 1 1 1 1 C31 bmse000664 4 5 1 78.921 1 1 1 1 C20 bmse000664 4 5 1 78.921 1 1 1 1 C30 bmse000664 4 5 1 78.921 1 1 1 1 C23 bmse000664 4 5 1 78.921 1 1 1 1 C19 bmse000664 4 5 1 78.921 1 1 1 1 C25 bmse000664 4 6 1 77.209 1 1 1 1 C32 bmse000664 4 6 1 77.209 1 1 1 1 C21 bmse000664 4 6 1 77.209 1 1 1 1 C29 bmse000664 4 6 1 77.209 1 1 1 1 C22 bmse000664 4 6 1 77.209 1 1 1 1 C18 bmse000664 4 6 1 77.209 1 1 1 1 C28 bmse000664 4 6 1 77.209 1 1 1 1 C24 bmse000664 4 6 1 77.209 1 1 1 1 C31 bmse000664 4 6 1 77.209 1 1 1 1 C20 bmse000664 4 6 1 77.209 1 1 1 1 C30 bmse000664 4 6 1 77.209 1 1 1 1 C23 bmse000664 4 6 1 77.209 1 1 1 1 C19 bmse000664 4 6 1 77.209 1 1 1 1 C25 bmse000664 4 7 1 71.829 1 1 1 1 C32 bmse000664 4 7 1 71.829 1 1 1 1 C21 bmse000664 4 7 1 71.829 1 1 1 1 C29 bmse000664 4 7 1 71.829 1 1 1 1 C22 bmse000664 4 7 1 71.829 1 1 1 1 C18 bmse000664 4 7 1 71.829 1 1 1 1 C28 bmse000664 4 7 1 71.829 1 1 1 1 C24 bmse000664 4 7 1 71.829 1 1 1 1 C31 bmse000664 4 7 1 71.829 1 1 1 1 C20 bmse000664 4 7 1 71.829 1 1 1 1 C30 bmse000664 4 7 1 71.829 1 1 1 1 C23 bmse000664 4 7 1 71.829 1 1 1 1 C19 bmse000664 4 7 1 71.829 1 1 1 1 C25 bmse000664 4 8 1 69.734 1 1 1 1 C32 bmse000664 4 8 1 69.734 1 1 1 1 C21 bmse000664 4 8 1 69.734 1 1 1 1 C29 bmse000664 4 8 1 69.734 1 1 1 1 C22 bmse000664 4 8 1 69.734 1 1 1 1 C18 bmse000664 4 8 1 69.734 1 1 1 1 C28 bmse000664 4 8 1 69.734 1 1 1 1 C24 bmse000664 4 8 1 69.734 1 1 1 1 C31 bmse000664 4 8 1 69.734 1 1 1 1 C20 bmse000664 4 8 1 69.734 1 1 1 1 C30 bmse000664 4 8 1 69.734 1 1 1 1 C23 bmse000664 4 8 1 69.734 1 1 1 1 C19 bmse000664 4 8 1 69.734 1 1 1 1 C25 bmse000664 4 9 1 68.899 1 1 1 1 C32 bmse000664 4 9 1 68.899 1 1 1 1 C21 bmse000664 4 9 1 68.899 1 1 1 1 C29 bmse000664 4 9 1 68.899 1 1 1 1 C22 bmse000664 4 9 1 68.899 1 1 1 1 C18 bmse000664 4 9 1 68.899 1 1 1 1 C28 bmse000664 4 9 1 68.899 1 1 1 1 C24 bmse000664 4 9 1 68.899 1 1 1 1 C31 bmse000664 4 9 1 68.899 1 1 1 1 C20 bmse000664 4 9 1 68.899 1 1 1 1 C30 bmse000664 4 9 1 68.899 1 1 1 1 C23 bmse000664 4 9 1 68.899 1 1 1 1 C19 bmse000664 4 9 1 68.899 1 1 1 1 C25 bmse000664 4 10 1 66.299 1 1 1 1 C32 bmse000664 4 10 1 66.299 1 1 1 1 C21 bmse000664 4 10 1 66.299 1 1 1 1 C29 bmse000664 4 10 1 66.299 1 1 1 1 C22 bmse000664 4 10 1 66.299 1 1 1 1 C18 bmse000664 4 10 1 66.299 1 1 1 1 C28 bmse000664 4 10 1 66.299 1 1 1 1 C24 bmse000664 4 10 1 66.299 1 1 1 1 C31 bmse000664 4 10 1 66.299 1 1 1 1 C20 bmse000664 4 10 1 66.299 1 1 1 1 C30 bmse000664 4 10 1 66.299 1 1 1 1 C23 bmse000664 4 10 1 66.299 1 1 1 1 C19 bmse000664 4 10 1 66.299 1 1 1 1 C25 bmse000664 4 11 1 66.211 1 1 1 1 C32 bmse000664 4 11 1 66.211 1 1 1 1 C21 bmse000664 4 11 1 66.211 1 1 1 1 C29 bmse000664 4 11 1 66.211 1 1 1 1 C22 bmse000664 4 11 1 66.211 1 1 1 1 C18 bmse000664 4 11 1 66.211 1 1 1 1 C28 bmse000664 4 11 1 66.211 1 1 1 1 C24 bmse000664 4 11 1 66.211 1 1 1 1 C31 bmse000664 4 11 1 66.211 1 1 1 1 C20 bmse000664 4 11 1 66.211 1 1 1 1 C30 bmse000664 4 11 1 66.211 1 1 1 1 C23 bmse000664 4 11 1 66.211 1 1 1 1 C19 bmse000664 4 11 1 66.211 1 1 1 1 C25 bmse000664 4 12 1 49.706 1 1 1 1 C5 bmse000664 4 12 1 49.706 1 1 1 1 C8 bmse000664 4 12 1 49.706 1 1 1 1 C6 bmse000664 4 12 1 49.706 1 1 1 1 C2 bmse000664 4 12 1 49.706 1 1 1 1 C9 bmse000664 4 12 1 49.706 1 1 1 1 C4 bmse000664 4 12 1 49.706 1 1 1 1 C10 bmse000664 4 12 1 49.706 1 1 1 1 C7 bmse000664 4 12 1 49.706 1 1 1 1 C3 bmse000664 4 12 1 49.706 1 1 1 1 C11 bmse000664 4 12 1 49.706 1 1 1 1 C12 bmse000664 4 12 1 49.706 1 1 1 1 C1 bmse000664 4 12 1 49.706 1 1 1 1 C13 bmse000664 4 13 1 45.587 1 1 1 1 C32 bmse000664 4 13 1 45.587 1 1 1 1 C21 bmse000664 4 13 1 45.587 1 1 1 1 C29 bmse000664 4 13 1 45.587 1 1 1 1 C22 bmse000664 4 13 1 45.587 1 1 1 1 C18 bmse000664 4 13 1 45.587 1 1 1 1 C28 bmse000664 4 13 1 45.587 1 1 1 1 C24 bmse000664 4 13 1 45.587 1 1 1 1 C31 bmse000664 4 13 1 45.587 1 1 1 1 C20 bmse000664 4 13 1 45.587 1 1 1 1 C30 bmse000664 4 13 1 45.587 1 1 1 1 C23 bmse000664 4 13 1 45.587 1 1 1 1 C19 bmse000664 4 13 1 45.587 1 1 1 1 C25 bmse000664 4 14 1 44.548 1 1 1 1 C5 bmse000664 4 14 1 44.548 1 1 1 1 C8 bmse000664 4 14 1 44.548 1 1 1 1 C6 bmse000664 4 14 1 44.548 1 1 1 1 C2 bmse000664 4 14 1 44.548 1 1 1 1 C9 bmse000664 4 14 1 44.548 1 1 1 1 C4 bmse000664 4 14 1 44.548 1 1 1 1 C10 bmse000664 4 14 1 44.548 1 1 1 1 C7 bmse000664 4 14 1 44.548 1 1 1 1 C3 bmse000664 4 14 1 44.548 1 1 1 1 C11 bmse000664 4 14 1 44.548 1 1 1 1 C12 bmse000664 4 14 1 44.548 1 1 1 1 C1 bmse000664 4 14 1 44.548 1 1 1 1 C13 bmse000664 4 15 1 40.875 1 1 1 1 C5 bmse000664 4 15 1 40.875 1 1 1 1 C8 bmse000664 4 15 1 40.875 1 1 1 1 C6 bmse000664 4 15 1 40.875 1 1 1 1 C2 bmse000664 4 15 1 40.875 1 1 1 1 C9 bmse000664 4 15 1 40.875 1 1 1 1 C4 bmse000664 4 15 1 40.875 1 1 1 1 C10 bmse000664 4 15 1 40.875 1 1 1 1 C7 bmse000664 4 15 1 40.875 1 1 1 1 C3 bmse000664 4 15 1 40.875 1 1 1 1 C11 bmse000664 4 15 1 40.875 1 1 1 1 C12 bmse000664 4 15 1 40.875 1 1 1 1 C1 bmse000664 4 15 1 40.875 1 1 1 1 C13 bmse000664 4 16 1 40.673 1 1 1 1 C5 bmse000664 4 16 1 40.673 1 1 1 1 C8 bmse000664 4 16 1 40.673 1 1 1 1 C6 bmse000664 4 16 1 40.673 1 1 1 1 C2 bmse000664 4 16 1 40.673 1 1 1 1 C9 bmse000664 4 16 1 40.673 1 1 1 1 C4 bmse000664 4 16 1 40.673 1 1 1 1 C10 bmse000664 4 16 1 40.673 1 1 1 1 C7 bmse000664 4 16 1 40.673 1 1 1 1 C3 bmse000664 4 16 1 40.673 1 1 1 1 C11 bmse000664 4 16 1 40.673 1 1 1 1 C12 bmse000664 4 16 1 40.673 1 1 1 1 C1 bmse000664 4 16 1 40.673 1 1 1 1 C13 bmse000664 4 17 1 39.373 1 1 1 1 C16 bmse000664 4 17 1 39.373 1 1 1 1 C17 bmse000664 4 17 1 39.373 1 1 1 1 C15 bmse000664 4 17 1 39.373 1 1 1 1 C14 bmse000664 4 18 1 35.716 1 1 1 1 C16 bmse000664 4 18 1 35.716 1 1 1 1 C17 bmse000664 4 18 1 35.716 1 1 1 1 C15 bmse000664 4 18 1 35.716 1 1 1 1 C14 bmse000664 4 19 1 30.025 1 1 1 1 C16 bmse000664 4 19 1 30.025 1 1 1 1 C17 bmse000664 4 19 1 30.025 1 1 1 1 C15 bmse000664 4 19 1 30.025 1 1 1 1 C14 bmse000664 4 20 1 22.072 1 1 1 1 C16 bmse000664 4 20 1 22.072 1 1 1 1 C17 bmse000664 4 20 1 22.072 1 1 1 1 C15 bmse000664 4 20 1 22.072 1 1 1 1 C14 bmse000664 4 21 1 21.914 1 1 1 1 C5 bmse000664 4 21 1 21.914 1 1 1 1 C8 bmse000664 4 21 1 21.914 1 1 1 1 C6 bmse000664 4 21 1 21.914 1 1 1 1 C2 bmse000664 4 21 1 21.914 1 1 1 1 C9 bmse000664 4 21 1 21.914 1 1 1 1 C4 bmse000664 4 21 1 21.914 1 1 1 1 C10 bmse000664 4 21 1 21.914 1 1 1 1 C7 bmse000664 4 21 1 21.914 1 1 1 1 C3 bmse000664 4 21 1 21.914 1 1 1 1 C11 bmse000664 4 21 1 21.914 1 1 1 1 C12 bmse000664 4 21 1 21.914 1 1 1 1 C1 bmse000664 4 21 1 21.914 1 1 1 1 C13 bmse000664 4 22 1 21.538 1 1 1 1 C5 bmse000664 4 22 1 21.538 1 1 1 1 C8 bmse000664 4 22 1 21.538 1 1 1 1 C6 bmse000664 4 22 1 21.538 1 1 1 1 C2 bmse000664 4 22 1 21.538 1 1 1 1 C9 bmse000664 4 22 1 21.538 1 1 1 1 C4 bmse000664 4 22 1 21.538 1 1 1 1 C10 bmse000664 4 22 1 21.538 1 1 1 1 C7 bmse000664 4 22 1 21.538 1 1 1 1 C3 bmse000664 4 22 1 21.538 1 1 1 1 C11 bmse000664 4 22 1 21.538 1 1 1 1 C12 bmse000664 4 22 1 21.538 1 1 1 1 C1 bmse000664 4 22 1 21.538 1 1 1 1 C13 bmse000664 4 23 1 19.210 1 1 1 1 C5 bmse000664 4 23 1 19.210 1 1 1 1 C8 bmse000664 4 23 1 19.210 1 1 1 1 C6 bmse000664 4 23 1 19.210 1 1 1 1 C2 bmse000664 4 23 1 19.210 1 1 1 1 C9 bmse000664 4 23 1 19.210 1 1 1 1 C4 bmse000664 4 23 1 19.210 1 1 1 1 C10 bmse000664 4 23 1 19.210 1 1 1 1 C7 bmse000664 4 23 1 19.210 1 1 1 1 C3 bmse000664 4 23 1 19.210 1 1 1 1 C11 bmse000664 4 23 1 19.210 1 1 1 1 C12 bmse000664 4 23 1 19.210 1 1 1 1 C1 bmse000664 4 23 1 19.210 1 1 1 1 C13 bmse000664 4 24 1 18.734 1 1 1 1 C5 bmse000664 4 24 1 18.734 1 1 1 1 C8 bmse000664 4 24 1 18.734 1 1 1 1 C6 bmse000664 4 24 1 18.734 1 1 1 1 C2 bmse000664 4 24 1 18.734 1 1 1 1 C9 bmse000664 4 24 1 18.734 1 1 1 1 C4 bmse000664 4 24 1 18.734 1 1 1 1 C10 bmse000664 4 24 1 18.734 1 1 1 1 C7 bmse000664 4 24 1 18.734 1 1 1 1 C3 bmse000664 4 24 1 18.734 1 1 1 1 C11 bmse000664 4 24 1 18.734 1 1 1 1 C12 bmse000664 4 24 1 18.734 1 1 1 1 C1 bmse000664 4 24 1 18.734 1 1 1 1 C13 bmse000664 4 25 1 17.027 1 1 1 1 C5 bmse000664 4 25 1 17.027 1 1 1 1 C8 bmse000664 4 25 1 17.027 1 1 1 1 C6 bmse000664 4 25 1 17.027 1 1 1 1 C2 bmse000664 4 25 1 17.027 1 1 1 1 C9 bmse000664 4 25 1 17.027 1 1 1 1 C4 bmse000664 4 25 1 17.027 1 1 1 1 C10 bmse000664 4 25 1 17.027 1 1 1 1 C7 bmse000664 4 25 1 17.027 1 1 1 1 C3 bmse000664 4 25 1 17.027 1 1 1 1 C11 bmse000664 4 25 1 17.027 1 1 1 1 C12 bmse000664 4 25 1 17.027 1 1 1 1 C1 bmse000664 4 25 1 17.027 1 1 1 1 C13 bmse000664 4 26 1 12.490 1 1 1 1 C5 bmse000664 4 26 1 12.490 1 1 1 1 C8 bmse000664 4 26 1 12.490 1 1 1 1 C6 bmse000664 4 26 1 12.490 1 1 1 1 C2 bmse000664 4 26 1 12.490 1 1 1 1 C9 bmse000664 4 26 1 12.490 1 1 1 1 C4 bmse000664 4 26 1 12.490 1 1 1 1 C10 bmse000664 4 26 1 12.490 1 1 1 1 C7 bmse000664 4 26 1 12.490 1 1 1 1 C3 bmse000664 4 26 1 12.490 1 1 1 1 C11 bmse000664 4 26 1 12.490 1 1 1 1 C12 bmse000664 4 26 1 12.490 1 1 1 1 C1 bmse000664 4 26 1 12.490 1 1 1 1 C13 bmse000664 4 27 1 11.145 1 1 1 1 C5 bmse000664 4 27 1 11.145 1 1 1 1 C8 bmse000664 4 27 1 11.145 1 1 1 1 C6 bmse000664 4 27 1 11.145 1 1 1 1 C2 bmse000664 4 27 1 11.145 1 1 1 1 C9 bmse000664 4 27 1 11.145 1 1 1 1 C4 bmse000664 4 27 1 11.145 1 1 1 1 C10 bmse000664 4 27 1 11.145 1 1 1 1 C7 bmse000664 4 27 1 11.145 1 1 1 1 C3 bmse000664 4 27 1 11.145 1 1 1 1 C11 bmse000664 4 27 1 11.145 1 1 1 1 C12 bmse000664 4 27 1 11.145 1 1 1 1 C1 bmse000664 4 27 1 11.145 1 1 1 1 C13 bmse000664 4 28 1 9.815 1 1 1 1 C5 bmse000664 4 28 1 9.815 1 1 1 1 C8 bmse000664 4 28 1 9.815 1 1 1 1 C6 bmse000664 4 28 1 9.815 1 1 1 1 C2 bmse000664 4 28 1 9.815 1 1 1 1 C9 bmse000664 4 28 1 9.815 1 1 1 1 C4 bmse000664 4 28 1 9.815 1 1 1 1 C10 bmse000664 4 28 1 9.815 1 1 1 1 C7 bmse000664 4 28 1 9.815 1 1 1 1 C3 bmse000664 4 28 1 9.815 1 1 1 1 C11 bmse000664 4 28 1 9.815 1 1 1 1 C12 bmse000664 4 28 1 9.815 1 1 1 1 C1 bmse000664 4 28 1 9.815 1 1 1 1 C13 bmse000664 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000664 _Spectral_peak_list.ID 5 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 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 bmse000664 5 2 C 13 'Full C' 29664.5950108848 bmse000664 5 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 bmse000664 5 3 $software_3 bmse000664 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000664 5 2 bmse000664 5 3 bmse000664 5 4 bmse000664 5 5 bmse000664 5 6 bmse000664 5 7 bmse000664 5 8 bmse000664 5 9 bmse000664 5 10 bmse000664 5 11 bmse000664 5 12 bmse000664 5 13 bmse000664 5 14 bmse000664 5 15 bmse000664 5 16 bmse000664 5 17 bmse000664 5 18 bmse000664 5 19 bmse000664 5 20 bmse000664 5 21 bmse000664 5 22 bmse000664 5 23 bmse000664 5 24 bmse000664 5 25 bmse000664 5 26 bmse000664 5 27 bmse000664 5 28 bmse000664 5 29 bmse000664 5 30 bmse000664 5 31 bmse000664 5 32 bmse000664 5 33 bmse000664 5 34 bmse000664 5 35 bmse000664 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.572 1JCH bmse000664 5 1 2 102.48 1JCH bmse000664 5 2 1 4.879 1JCH bmse000664 5 2 2 96.15 1JCH bmse000664 5 3 1 3.635 1JCH bmse000664 5 3 2 83.27 1JCH bmse000664 5 4 1 3.972 1JCH bmse000664 5 4 2 79.28 1JCH bmse000664 5 5 1 2.972 1JCH bmse000664 5 5 2 77.86 1JCH bmse000664 5 6 1 5.101 1JCH bmse000664 5 6 2 76.22 1JCH bmse000664 5 7 1 3.136 1JCH bmse000664 5 7 2 70.83 1JCH bmse000664 5 8 1 3.911 1JCH bmse000664 5 8 2 68.67 1JCH bmse000664 5 9 1 3.722 1JCH bmse000664 5 9 2 67.97 1JCH bmse000664 5 10 1 4.133 1JCH bmse000664 5 10 2 65.34 1JCH bmse000664 5 11 1 2.571 1JCH bmse000664 5 11 2 65.24 1JCH bmse000664 5 12 1 3.364 1JCH bmse000664 5 12 2 48.72 1JCH bmse000664 5 13 1 2.902 1JCH bmse000664 5 13 2 44.62 1JCH bmse000664 5 14 1 2.764 1JCH bmse000664 5 14 2 43.54 1JCH bmse000664 5 15 1 2.295 1JCH bmse000664 5 15 2 39.71 1JCH bmse000664 5 16 1 2.053 1JCH bmse000664 5 16 2 39.3 1JCH bmse000664 5 17 1 3.157 1JCH bmse000664 5 17 2 38.97 1JCH bmse000664 5 18 1 1.918 1JCH bmse000664 5 18 2 38.38 1JCH bmse000664 5 19 1 1.587 1JCH bmse000664 5 19 2 38.36 1JCH bmse000664 5 20 1 2.437 1JCH bmse000664 5 20 2 34.77 1JCH bmse000664 5 21 1 1.605 1JCH bmse000664 5 21 2 34.77 1JCH bmse000664 5 22 1 1.702 1JCH bmse000664 5 22 2 29.05 1JCH bmse000664 5 23 1 1.158 1JCH bmse000664 5 23 2 29.08 1JCH bmse000664 5 24 1 1.476 1JCH bmse000664 5 24 2 25.91 1JCH bmse000664 5 25 1 1.929 1JCH bmse000664 5 25 2 21.06 1JCH bmse000664 5 26 1 1.451 1JCH bmse000664 5 26 2 21.1 1JCH bmse000664 5 27 1 1.182 1JCH bmse000664 5 27 2 20.81 1JCH bmse000664 5 28 1 1.230 1JCH bmse000664 5 28 2 20.56 1JCH bmse000664 5 29 1 1.264 1JCH bmse000664 5 29 2 18.18 1JCH bmse000664 5 30 1 1.172 1JCH bmse000664 5 30 2 17.54 1JCH bmse000664 5 31 1 1.137 1JCH bmse000664 5 31 2 16.03 1JCH bmse000664 5 32 1 1.190 1JCH bmse000664 5 32 2 15.33 1JCH bmse000664 5 33 1 1.132 1JCH bmse000664 5 33 2 11.46 1JCH bmse000664 5 34 1 0.826 1JCH bmse000664 5 34 2 10.18 1JCH bmse000664 5 35 1 1.157 1JCH bmse000664 5 35 2 8.85 1JCH bmse000664 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.572 1 1 1 1 H113 bmse000664 5 1 2 102.48 1 1 1 1 C34 bmse000664 5 2 1 4.879 1 1 1 1 H107 bmse000664 5 2 2 96.15 1 1 1 1 C26 bmse000664 5 3 1 3.635 1 1 1 1 H112 bmse000664 5 3 1 3.635 1 1 1 1 H102 bmse000664 5 3 1 3.635 1 1 1 1 H109 bmse000664 5 3 1 3.635 1 1 1 1 H103 bmse000664 5 3 1 3.635 1 1 1 1 H99 bmse000664 5 3 1 3.635 1 1 1 1 H108 bmse000664 5 3 1 3.635 1 1 1 1 H105 bmse000664 5 3 1 3.635 1 1 1 1 H111 bmse000664 5 3 1 3.635 1 1 1 1 H101 bmse000664 5 3 1 3.635 1 1 1 1 H110 bmse000664 5 3 1 3.635 1 1 1 1 H104 bmse000664 5 3 1 3.635 1 1 1 1 H100 bmse000664 5 3 1 3.635 1 1 1 1 H106 bmse000664 5 3 2 83.27 1 1 1 1 C32 bmse000664 5 3 2 83.27 1 1 1 1 C21 bmse000664 5 3 2 83.27 1 1 1 1 C29 bmse000664 5 3 2 83.27 1 1 1 1 C22 bmse000664 5 3 2 83.27 1 1 1 1 C18 bmse000664 5 3 2 83.27 1 1 1 1 C28 bmse000664 5 3 2 83.27 1 1 1 1 C24 bmse000664 5 3 2 83.27 1 1 1 1 C31 bmse000664 5 3 2 83.27 1 1 1 1 C20 bmse000664 5 3 2 83.27 1 1 1 1 C30 bmse000664 5 3 2 83.27 1 1 1 1 C23 bmse000664 5 3 2 83.27 1 1 1 1 C19 bmse000664 5 3 2 83.27 1 1 1 1 C25 bmse000664 5 4 1 3.972 1 1 1 1 H112 bmse000664 5 4 1 3.972 1 1 1 1 H102 bmse000664 5 4 1 3.972 1 1 1 1 H109 bmse000664 5 4 1 3.972 1 1 1 1 H103 bmse000664 5 4 1 3.972 1 1 1 1 H99 bmse000664 5 4 1 3.972 1 1 1 1 H108 bmse000664 5 4 1 3.972 1 1 1 1 H105 bmse000664 5 4 1 3.972 1 1 1 1 H111 bmse000664 5 4 1 3.972 1 1 1 1 H101 bmse000664 5 4 1 3.972 1 1 1 1 H110 bmse000664 5 4 1 3.972 1 1 1 1 H104 bmse000664 5 4 1 3.972 1 1 1 1 H100 bmse000664 5 4 1 3.972 1 1 1 1 H106 bmse000664 5 4 2 79.28 1 1 1 1 C32 bmse000664 5 4 2 79.28 1 1 1 1 C21 bmse000664 5 4 2 79.28 1 1 1 1 C29 bmse000664 5 4 2 79.28 1 1 1 1 C22 bmse000664 5 4 2 79.28 1 1 1 1 C18 bmse000664 5 4 2 79.28 1 1 1 1 C28 bmse000664 5 4 2 79.28 1 1 1 1 C24 bmse000664 5 4 2 79.28 1 1 1 1 C31 bmse000664 5 4 2 79.28 1 1 1 1 C20 bmse000664 5 4 2 79.28 1 1 1 1 C30 bmse000664 5 4 2 79.28 1 1 1 1 C23 bmse000664 5 4 2 79.28 1 1 1 1 C19 bmse000664 5 4 2 79.28 1 1 1 1 C25 bmse000664 5 5 1 2.972 1 1 1 1 H112 bmse000664 5 5 1 2.972 1 1 1 1 H102 bmse000664 5 5 1 2.972 1 1 1 1 H109 bmse000664 5 5 1 2.972 1 1 1 1 H103 bmse000664 5 5 1 2.972 1 1 1 1 H99 bmse000664 5 5 1 2.972 1 1 1 1 H108 bmse000664 5 5 1 2.972 1 1 1 1 H105 bmse000664 5 5 1 2.972 1 1 1 1 H111 bmse000664 5 5 1 2.972 1 1 1 1 H101 bmse000664 5 5 1 2.972 1 1 1 1 H110 bmse000664 5 5 1 2.972 1 1 1 1 H104 bmse000664 5 5 1 2.972 1 1 1 1 H100 bmse000664 5 5 1 2.972 1 1 1 1 H106 bmse000664 5 5 2 77.86 1 1 1 1 C32 bmse000664 5 5 2 77.86 1 1 1 1 C21 bmse000664 5 5 2 77.86 1 1 1 1 C29 bmse000664 5 5 2 77.86 1 1 1 1 C22 bmse000664 5 5 2 77.86 1 1 1 1 C18 bmse000664 5 5 2 77.86 1 1 1 1 C28 bmse000664 5 5 2 77.86 1 1 1 1 C24 bmse000664 5 5 2 77.86 1 1 1 1 C31 bmse000664 5 5 2 77.86 1 1 1 1 C20 bmse000664 5 5 2 77.86 1 1 1 1 C30 bmse000664 5 5 2 77.86 1 1 1 1 C23 bmse000664 5 5 2 77.86 1 1 1 1 C19 bmse000664 5 5 2 77.86 1 1 1 1 C25 bmse000664 5 6 1 5.101 1 1 1 1 H112 bmse000664 5 6 1 5.101 1 1 1 1 H102 bmse000664 5 6 1 5.101 1 1 1 1 H109 bmse000664 5 6 1 5.101 1 1 1 1 H103 bmse000664 5 6 1 5.101 1 1 1 1 H99 bmse000664 5 6 1 5.101 1 1 1 1 H108 bmse000664 5 6 1 5.101 1 1 1 1 H105 bmse000664 5 6 1 5.101 1 1 1 1 H111 bmse000664 5 6 1 5.101 1 1 1 1 H101 bmse000664 5 6 1 5.101 1 1 1 1 H110 bmse000664 5 6 1 5.101 1 1 1 1 H104 bmse000664 5 6 1 5.101 1 1 1 1 H100 bmse000664 5 6 1 5.101 1 1 1 1 H106 bmse000664 5 6 2 76.22 1 1 1 1 C32 bmse000664 5 6 2 76.22 1 1 1 1 C21 bmse000664 5 6 2 76.22 1 1 1 1 C29 bmse000664 5 6 2 76.22 1 1 1 1 C22 bmse000664 5 6 2 76.22 1 1 1 1 C18 bmse000664 5 6 2 76.22 1 1 1 1 C28 bmse000664 5 6 2 76.22 1 1 1 1 C24 bmse000664 5 6 2 76.22 1 1 1 1 C31 bmse000664 5 6 2 76.22 1 1 1 1 C20 bmse000664 5 6 2 76.22 1 1 1 1 C30 bmse000664 5 6 2 76.22 1 1 1 1 C23 bmse000664 5 6 2 76.22 1 1 1 1 C19 bmse000664 5 6 2 76.22 1 1 1 1 C25 bmse000664 5 7 1 3.136 1 1 1 1 H112 bmse000664 5 7 1 3.136 1 1 1 1 H102 bmse000664 5 7 1 3.136 1 1 1 1 H109 bmse000664 5 7 1 3.136 1 1 1 1 H103 bmse000664 5 7 1 3.136 1 1 1 1 H99 bmse000664 5 7 1 3.136 1 1 1 1 H108 bmse000664 5 7 1 3.136 1 1 1 1 H105 bmse000664 5 7 1 3.136 1 1 1 1 H111 bmse000664 5 7 1 3.136 1 1 1 1 H101 bmse000664 5 7 1 3.136 1 1 1 1 H110 bmse000664 5 7 1 3.136 1 1 1 1 H104 bmse000664 5 7 1 3.136 1 1 1 1 H100 bmse000664 5 7 1 3.136 1 1 1 1 H106 bmse000664 5 7 2 70.83 1 1 1 1 C32 bmse000664 5 7 2 70.83 1 1 1 1 C21 bmse000664 5 7 2 70.83 1 1 1 1 C29 bmse000664 5 7 2 70.83 1 1 1 1 C22 bmse000664 5 7 2 70.83 1 1 1 1 C18 bmse000664 5 7 2 70.83 1 1 1 1 C28 bmse000664 5 7 2 70.83 1 1 1 1 C24 bmse000664 5 7 2 70.83 1 1 1 1 C31 bmse000664 5 7 2 70.83 1 1 1 1 C20 bmse000664 5 7 2 70.83 1 1 1 1 C30 bmse000664 5 7 2 70.83 1 1 1 1 C23 bmse000664 5 7 2 70.83 1 1 1 1 C19 bmse000664 5 7 2 70.83 1 1 1 1 C25 bmse000664 5 8 1 3.911 1 1 1 1 H112 bmse000664 5 8 1 3.911 1 1 1 1 H102 bmse000664 5 8 1 3.911 1 1 1 1 H109 bmse000664 5 8 1 3.911 1 1 1 1 H103 bmse000664 5 8 1 3.911 1 1 1 1 H99 bmse000664 5 8 1 3.911 1 1 1 1 H108 bmse000664 5 8 1 3.911 1 1 1 1 H105 bmse000664 5 8 1 3.911 1 1 1 1 H111 bmse000664 5 8 1 3.911 1 1 1 1 H101 bmse000664 5 8 1 3.911 1 1 1 1 H110 bmse000664 5 8 1 3.911 1 1 1 1 H104 bmse000664 5 8 1 3.911 1 1 1 1 H100 bmse000664 5 8 1 3.911 1 1 1 1 H106 bmse000664 5 8 2 68.67 1 1 1 1 C32 bmse000664 5 8 2 68.67 1 1 1 1 C21 bmse000664 5 8 2 68.67 1 1 1 1 C29 bmse000664 5 8 2 68.67 1 1 1 1 C22 bmse000664 5 8 2 68.67 1 1 1 1 C18 bmse000664 5 8 2 68.67 1 1 1 1 C28 bmse000664 5 8 2 68.67 1 1 1 1 C24 bmse000664 5 8 2 68.67 1 1 1 1 C31 bmse000664 5 8 2 68.67 1 1 1 1 C20 bmse000664 5 8 2 68.67 1 1 1 1 C30 bmse000664 5 8 2 68.67 1 1 1 1 C23 bmse000664 5 8 2 68.67 1 1 1 1 C19 bmse000664 5 8 2 68.67 1 1 1 1 C25 bmse000664 5 9 1 3.722 1 1 1 1 H112 bmse000664 5 9 1 3.722 1 1 1 1 H102 bmse000664 5 9 1 3.722 1 1 1 1 H109 bmse000664 5 9 1 3.722 1 1 1 1 H103 bmse000664 5 9 1 3.722 1 1 1 1 H99 bmse000664 5 9 1 3.722 1 1 1 1 H108 bmse000664 5 9 1 3.722 1 1 1 1 H105 bmse000664 5 9 1 3.722 1 1 1 1 H111 bmse000664 5 9 1 3.722 1 1 1 1 H101 bmse000664 5 9 1 3.722 1 1 1 1 H110 bmse000664 5 9 1 3.722 1 1 1 1 H104 bmse000664 5 9 1 3.722 1 1 1 1 H100 bmse000664 5 9 1 3.722 1 1 1 1 H106 bmse000664 5 9 2 67.97 1 1 1 1 C32 bmse000664 5 9 2 67.97 1 1 1 1 C21 bmse000664 5 9 2 67.97 1 1 1 1 C29 bmse000664 5 9 2 67.97 1 1 1 1 C22 bmse000664 5 9 2 67.97 1 1 1 1 C18 bmse000664 5 9 2 67.97 1 1 1 1 C28 bmse000664 5 9 2 67.97 1 1 1 1 C24 bmse000664 5 9 2 67.97 1 1 1 1 C31 bmse000664 5 9 2 67.97 1 1 1 1 C20 bmse000664 5 9 2 67.97 1 1 1 1 C30 bmse000664 5 9 2 67.97 1 1 1 1 C23 bmse000664 5 9 2 67.97 1 1 1 1 C19 bmse000664 5 9 2 67.97 1 1 1 1 C25 bmse000664 5 10 1 4.133 1 1 1 1 H112 bmse000664 5 10 1 4.133 1 1 1 1 H102 bmse000664 5 10 1 4.133 1 1 1 1 H109 bmse000664 5 10 1 4.133 1 1 1 1 H103 bmse000664 5 10 1 4.133 1 1 1 1 H99 bmse000664 5 10 1 4.133 1 1 1 1 H108 bmse000664 5 10 1 4.133 1 1 1 1 H105 bmse000664 5 10 1 4.133 1 1 1 1 H111 bmse000664 5 10 1 4.133 1 1 1 1 H101 bmse000664 5 10 1 4.133 1 1 1 1 H110 bmse000664 5 10 1 4.133 1 1 1 1 H104 bmse000664 5 10 1 4.133 1 1 1 1 H100 bmse000664 5 10 1 4.133 1 1 1 1 H106 bmse000664 5 10 2 65.34 1 1 1 1 C32 bmse000664 5 10 2 65.34 1 1 1 1 C21 bmse000664 5 10 2 65.34 1 1 1 1 C29 bmse000664 5 10 2 65.34 1 1 1 1 C22 bmse000664 5 10 2 65.34 1 1 1 1 C18 bmse000664 5 10 2 65.34 1 1 1 1 C28 bmse000664 5 10 2 65.34 1 1 1 1 C24 bmse000664 5 10 2 65.34 1 1 1 1 C31 bmse000664 5 10 2 65.34 1 1 1 1 C20 bmse000664 5 10 2 65.34 1 1 1 1 C30 bmse000664 5 10 2 65.34 1 1 1 1 C23 bmse000664 5 10 2 65.34 1 1 1 1 C19 bmse000664 5 10 2 65.34 1 1 1 1 C25 bmse000664 5 11 1 2.571 1 1 1 1 H112 bmse000664 5 11 1 2.571 1 1 1 1 H102 bmse000664 5 11 1 2.571 1 1 1 1 H109 bmse000664 5 11 1 2.571 1 1 1 1 H103 bmse000664 5 11 1 2.571 1 1 1 1 H99 bmse000664 5 11 1 2.571 1 1 1 1 H108 bmse000664 5 11 1 2.571 1 1 1 1 H105 bmse000664 5 11 1 2.571 1 1 1 1 H111 bmse000664 5 11 1 2.571 1 1 1 1 H101 bmse000664 5 11 1 2.571 1 1 1 1 H110 bmse000664 5 11 1 2.571 1 1 1 1 H104 bmse000664 5 11 1 2.571 1 1 1 1 H100 bmse000664 5 11 1 2.571 1 1 1 1 H106 bmse000664 5 11 2 65.24 1 1 1 1 C32 bmse000664 5 11 2 65.24 1 1 1 1 C21 bmse000664 5 11 2 65.24 1 1 1 1 C29 bmse000664 5 11 2 65.24 1 1 1 1 C22 bmse000664 5 11 2 65.24 1 1 1 1 C18 bmse000664 5 11 2 65.24 1 1 1 1 C28 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