data_bmse010124 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010124 _Entry.Title G_b_S_r_S_b_G_acetate _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2009-09-01 _Entry.Last_release_date 2012-09-13 _Entry.Original_release_date 2010-02-08 _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.Details ? _Entry.BMRB_internal_directory_name G_b_S_r_S_b_G_acetate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Susana Luque S. ? ? bmse010124 2 John Ralph ? ? ? bmse010124 3 Sally Ralph ? ? ? bmse010124 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 "NMR Database of Lignin and Cell Wall Model Compounds" "United States Department of Agriculture" USDA bmse010124 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010124 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 162 bmse010124 "1H chemical shifts" 44 bmse010124 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-02-08 2009-05-26 original Author "Original spectra from USDA" bmse010124 2 2010-12-01 2010-12-01 update BMRB "Set correct NMR STAR version" bmse010124 3 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse010124 4 2011-09-07 2011-09-07 update BMRB "Ensured correct reference IDs" bmse010124 5 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse010124 6 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse010124 7 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse010124 8 2012-02-24 2012-02-24 update BMRB "Set Raw_data_flag to no, since there are no raw data" bmse010124 9 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111678001 to database loop" bmse010124 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010124 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.PubMed_ID ? _Citation.Title 'NMR Database of Lignin and Cell Wall Model Compounds.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://ars.usda.gov/Services/docs.htm?docid=10491 _Citation.Year 2004 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sally Ralph ? A. ? bmse010124 1 2 John Ralph ? ? ? bmse010124 1 3 Larry Landucci ? L. ? bmse010124 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010124 _Assembly.ID 1 _Assembly.Name 'G-b-S-r-S-b-G (acetate)' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 G-b-S-r-S-b-G-(acetate) 1 $G-b-S-r-S-b-G-(acetate) yes native no no ? ? ? bmse010124 1 stop_ save_ save_G-b-S-r-S-b-G-(acetate) _Entity.Sf_category entity _Entity.Sf_framecode G-b-S-r-S-b-G-(acetate) _Entity.Entry_ID bmse010124 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'G-b-S-r-S-b-G (acetate)' _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 bmse010124 1 stop_ save_ 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 bmse010124 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $G-b-S-r-S-b-G-(acetate) . n/a "multiple natural sources" yes "not applicable" n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010124 1 stop_ save_ 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 bmse010124 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $G-b-S-r-S-b-G-(acetate) . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010124 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse010124 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name 'G-b-S-r-S-b-G (acetate)' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C54H62O22/c1-27(55)67-25-47(51(73-31(5)59)33-13-15-39(71-29(3)57)41(17-33)61-7)75-53-43(63-9)19-35(20-44(53)64-10)49-37-23-70-50(38(37)24-69-49)36-21-45(65-11)54(46(22-36)66-12)76-48(26-68-28(2)56)52(74-32(6)60)34-14-16-40(72-30(4)58)42(18-34)62-8/h13-22,37-38,47-52H,23-26H2,1-12H3 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C54 H62 O22' _Chem_comp.Formula_weight 1063.05688 _Chem_comp.Formula_mono_iso_wt_nat 1062.3732736764 _Chem_comp.Formula_mono_iso_wt_13C 1116.5544349176 _Chem_comp.Formula_mono_iso_wt_15N 1062.3732736764 _Chem_comp.Formula_mono_iso_wt_13C_15N 1116.5544349176 _Chem_comp.Image_file_name standards/G_b_S_r_S_b_G_acetate/lit/jr_197.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/G_b_S_r_S_b_G_acetate/lit/jr_197.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "G-b-S-r-S-b-G (acetate)" synonym bmse010124 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 "G-b-S-r-S-b-G (acetate)" "Lignin abbreviation" bmse010124 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical ; CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C6C5COC(C3=CC(=C(C(=C3)OC)OC(COC(C)=O)C(C4=CC(=C(C=C4)OC(C)=O)OC)OC(C)=O)OC)C5CO6)OC ; bmse010124 1 Isomeric ; CC(=O)OCC(C(C1=CC(=C(C=C1)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C6C5COC(C3=CC(=C(C(=C3)OC)OC(COC(C)=O)C(C4=CC(=C(C=C4)OC(C)=O)OC)OC(C)=O)OC)C5CO6)OC ; bmse010124 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 AcMe C ? ? ? ? 132.8041 107.6474 ? ? ? bmse010124 1 C2 AcMe C ? ? ? ? 417.0419 272.3746 ? ? ? bmse010124 1 C3 AcMe C ? ? ? ? 84.0917 19.3812 ? ? ? bmse010124 1 C4 AcMe C ? ? ? ? 465.9083 360.5572 ? ? ? bmse010124 1 C5 AcMe C ? ? ? ? 221.1297 9.5516 ? ? ? bmse010124 1 C6 AcMe C ? ? ? ? 328.8879 370.6222 ? ? ? bmse010124 1 C7 AOMe C ? ? ? ? 104.4879 82.1494 ? ? ? bmse010124 1 C8 DOMe C ? ? ? ? 445.4043 297.8220 ? ? ? bmse010124 1 C9 BOMe C ? ? ? ? 263.0441 76.8958 ? ? ? bmse010124 1 C10 BOMe C ? ? ? ? 182.6407 137.7192 ? ? ? bmse010124 1 C11 COMe C ? ? ? ? 367.1525 242.3886 ? ? ? bmse010124 1 C12 COMe C ? ? ? ? 286.8569 303.3506 ? ? ? bmse010124 1 C13 A6 C ? ? ? ? 170.1689 37.6764 ? ? ? bmse010124 1 C14 D6 C ? ? ? ? 379.7981 342.4094 ? ? ? bmse010124 1 C15 A5 C ? ? ? ? 148.6485 33.1026 ? ? ? bmse010124 1 C16 D5 C ? ? ? ? 401.3273 346.9458 ? ? ? bmse010124 1 C17 A2 C ? ? ? ? 162.2467 74.9488 ? ? ? bmse010124 1 C18 D2 C ? ? ? ? 387.6565 305.1238 ? ? ? bmse010124 1 C19 B2 C ? ? ? ? 261.9199 135.0924 ? ? ? bmse010124 1 C20 B6 C ? ? ? ? 225.6793 146.8668 ? ? ? bmse010124 1 C21 C2 C ? ? ? ? 324.0985 233.3158 ? ? ? bmse010124 1 C22 C6 C ? ? ? ? 287.8799 245.1540 ? ? ? bmse010124 1 C23 BG C ? ? ? ? 295.7383 172.4594 ? ? ? bmse010124 1 C24 CG C ? ? ? ? 253.9977 207.9608 ? ? ? bmse010124 1 C25 AG C ? ? ? ? 190.5629 100.4468 ? ? ? bmse010124 1 C26 DG C ? ? ? ? 359.2963 279.6742 ? ? ? bmse010124 1 C27 GAcC=O C ? ? ? ? 154.3245 112.2212 ? ? ? bmse010124 1 C28 GAcC=O C ? ? ? ? 395.5149 267.8382 ? ? ? bmse010124 1 C29 4AcC=O C ? ? ? ? 105.6099 23.9550 ? ? ? bmse010124 1 C30 4AcC=O C ? ? ? ? 444.3813 356.0208 ? ? ? bmse010124 1 C31 AAcC=O C ? ? ? ? 206.4095 25.9020 ? ? ? bmse010124 1 C32 AAcC=O C ? ? ? ? 343.5795 354.2476 ? ? ? bmse010124 1 C33 A1 C ? ? ? ? 176.9669 58.6006 ? ? ? bmse010124 1 C34 D1 C ? ? ? ? 372.9649 321.4984 ? ? ? bmse010124 1 C35 B1 C ? ? ? ? 247.1997 151.4406 ? ? ? bmse010124 1 C36 C1 C ? ? ? ? 302.5715 228.7794 ? ? ? bmse010124 1 C37 BB C ? ? ? ? 274.9197 179.1628 ? ? ? bmse010124 1 C38 CB C ? ? ? ? 274.9197 201.1628 ? ? ? bmse010124 1 C39 A4 C ? ? ? ? 133.9283 49.4530 ? ? ? bmse010124 1 C40 D4 C ? ? ? ? 416.0189 330.5712 ? ? ? bmse010124 1 C41 A3 C ? ? ? ? 140.7263 70.3750 ? ? ? bmse010124 1 C42 D3 C ? ? ? ? 409.1835 309.6602 ? ? ? bmse010124 1 C43 B3 C ? ? ? ? 255.1219 114.1682 ? ? ? bmse010124 1 C44 B5 C ? ? ? ? 218.8813 125.9448 ? ? ? bmse010124 1 C45 C3 C ? ? ? ? 330.9339 254.2268 ? ? ? bmse010124 1 C46 C5 C ? ? ? ? 294.7131 266.0650 ? ? ? bmse010124 1 C47 AB C ? ? ? ? 205.2853 84.0986 ? ? ? bmse010124 1 C48 DB C ? ? ? ? 344.6025 296.0488 ? ? ? bmse010124 1 C49 BA C ? ? ? ? 253.9977 172.3648 ? ? ? bmse010124 1 C50 CA C ? ? ? ? 295.7383 207.8662 ? ? ? bmse010124 1 C51 AA C ? ? ? ? 198.4873 63.1744 ? ? ? bmse010124 1 C52 DA C ? ? ? ? 351.4379 316.9620 ? ? ? bmse010124 1 C53 B4 C ? ? ? ? 233.6015 109.5944 ? ? ? bmse010124 1 C54 C4 C ? ? ? ? 316.2423 270.6014 ? ? ? bmse010124 1 O55 ? O ? ? ? ? 161.1225 133.1454 ? ? ? bmse010124 1 O56 ? O ? ? ? ? 388.6795 246.9250 ? ? ? bmse010124 1 O57 ? O ? ? ? ? 120.3323 7.6046 ? ? ? bmse010124 1 O58 ? O ? ? ? ? 429.6875 372.3954 ? ? ? bmse010124 1 O59 ? O ? ? ? ? 184.8891 21.3282 ? ? ? bmse010124 1 O60 ? O ? ? ? ? 365.1065 358.7840 ? ? ? bmse010124 1 O61 ? O ? ? ? ? 126.0061 86.7254 ? ? ? bmse010124 1 O62 ? O ? ? ? ? 423.8773 293.2856 ? ? ? bmse010124 1 O63 ? O ? ? ? ? 269.8421 97.8200 ? ? ? bmse010124 1 O64 ? O ? ? ? ? 197.3631 121.3710 ? ? ? bmse010124 1 O65 ? O ? ? ? ? 352.4609 258.7632 ? ? ? bmse010124 1 O66 ? O ? ? ? ? 280.0215 282.4396 ? ? ? bmse010124 1 O67 ? O ? ? ? ? 169.0447 95.8730 ? ? ? bmse010124 1 O68 ? O ? ? ? ? 380.8233 284.2128 ? ? ? bmse010124 1 O69 ? O ? ? ? ? 241.0661 190.1628 ? ? ? bmse010124 1 O70 ? O ? ? ? ? 308.5775 190.1628 ? ? ? bmse010124 1 O71 ? O ? ? ? ? 112.4101 44.8770 ? ? ? bmse010124 1 O72 ? O ? ? ? ? 437.5459 335.1076 ? ? ? bmse010124 1 O73 ? O ? ? ? ? 213.2075 46.8240 ? ? ? bmse010124 1 O74 ? O ? ? ? ? 336.7441 333.3366 ? ? ? bmse010124 1 O75 ? O ? ? ? ? 226.8035 88.6724 ? ? ? bmse010124 1 O76 ? O ? ? ? ? 323.0755 291.5124 ? ? ? bmse010124 1 H77 ? H ? ? ? ? 129.9685 120.9894 ? ? ? bmse010124 1 H78 ? H ? ? ? ? 119.4621 104.8118 ? ? ? bmse010124 1 H79 ? H ? ? ? ? 135.6397 94.3054 ? ? ? bmse010124 1 H80 ? H ? ? ? ? 419.8545 259.0277 ? ? ? bmse010124 1 H81 ? H ? ? ? ? 430.3888 275.1872 ? ? ? bmse010124 1 H82 ? H ? ? ? ? 414.2293 285.7215 ? ? ? bmse010124 1 H83 ? H ? ? ? ? 81.2558 32.7231 ? ? ? bmse010124 1 H84 ? H ? ? ? ? 70.7498 16.5453 ? ? ? bmse010124 1 H85 ? H ? ? ? ? 86.9276 6.0393 ? ? ? bmse010124 1 H86 ? H ? ? ? ? 468.7209 347.2103 ? ? ? bmse010124 1 H87 ? H ? ? ? ? 479.2552 363.3698 ? ? ? bmse010124 1 H88 ? H ? ? ? ? 463.0957 373.9041 ? ? ? bmse010124 1 H89 ? H ? ? ? ? 210.9927 0.4253 ? ? ? bmse010124 1 H90 ? H ? ? ? ? 230.2560 -0.5854 ? ? ? bmse010124 1 H91 ? H ? ? ? ? 231.2667 18.6779 ? ? ? bmse010124 1 H92 ? H ? ? ? ? 339.0405 379.7313 ? ? ? bmse010124 1 H93 ? H ? ? ? ? 319.7788 380.7747 ? ? ? bmse010124 1 H94 ? H ? ? ? ? 318.7354 361.5131 ? ? ? bmse010124 1 H95 OMe H ? ? ? ? 101.6507 95.4911 ? ? ? bmse010124 1 H96 OMe H ? ? ? ? 91.1462 79.3122 ? ? ? bmse010124 1 H97 OMe H ? ? ? ? 107.3251 68.8077 ? ? ? bmse010124 1 H98 OMe H ? ? ? ? 448.2169 284.4751 ? ? ? bmse010124 1 H99 OMe H ? ? ? ? 458.7512 300.6346 ? ? ? bmse010124 1 H100 OMe H ? ? ? ? 442.5917 311.1689 ? ? ? bmse010124 1 H101 OMe H ? ? ? ? 250.0716 81.1104 ? ? ? bmse010124 1 H102 OMe H ? ? ? ? 258.8295 63.9233 ? ? ? bmse010124 1 H103 OMe H ? ? ? ? 276.0166 72.6812 ? ? ? bmse010124 1 H104 OMe H ? ? ? ? 192.7764 146.8470 ? ? ? bmse010124 1 H105 OMe H ? ? ? ? 173.5129 147.8549 ? ? ? bmse010124 1 H106 OMe H ? ? ? ? 172.5050 128.5914 ? ? ? bmse010124 1 H107 OMe H ? ? ? ? 356.9999 233.2795 ? ? ? bmse010124 1 H108 OMe H ? ? ? ? 376.2616 232.2360 ? ? ? bmse010124 1 H109 OMe H ? ? ? ? 377.3051 251.4977 ? ? ? bmse010124 1 H110 OMe H ? ? ? ? 299.8218 299.1126 ? ? ? bmse010124 1 H111 OMe H ? ? ? ? 291.0949 316.3155 ? ? ? bmse010124 1 H112 OMe H ? ? ? ? 273.8920 307.5886 ? ? ? bmse010124 1 H113 A6 H ? ? ? ? 179.2959 27.5399 ? ? ? bmse010124 1 H114 A6 H ? ? ? ? 370.6886 352.5616 ? ? ? bmse010124 1 H115 A5 H ? ? ? ? 144.4330 20.1304 ? ? ? bmse010124 1 H116 A5 H ? ? ? ? 405.5652 359.9108 ? ? ? bmse010124 1 H117 A2 H ? ? ? ? 166.4618 87.9212 ? ? ? bmse010124 1 H118 A2 H ? ? ? ? 383.4187 292.1588 ? ? ? bmse010124 1 H119 B2 H ? ? ? ? 275.2618 137.9286 ? ? ? bmse010124 1 H120 B6 H ? ? ? ? 216.5525 157.0034 ? ? ? bmse010124 1 H121 C2 H ? ? ? ? 333.2076 223.1633 ? ? ? bmse010124 1 H122 C6 H ? ? ? ? 274.5331 242.3410 ? ? ? bmse010124 1 H123 BG1 H ? ? ? ? 290.2160 159.9873 ? ? ? bmse010124 1 H124 BG2 H ? ? ? ? 307.5608 165.6566 ? ? ? bmse010124 1 H125 BG1 H ? ? ? ? 259.5457 220.4215 ? ? ? bmse010124 1 H126 BG2 H ? ? ? ? 242.1852 214.7810 ? ? ? bmse010124 1 H127 AG2 H ? ? ? ? 202.1299 107.6755 ? ? ? bmse010124 1 H128 AG2 H ? ? ? ? 185.4529 113.0935 ? ? ? bmse010124 1 H129 AG2 H ? ? ? ? 347.7168 272.4655 ? ? ? bmse010124 1 H130 AG2 H ? ? ? ? 364.3849 267.0189 ? ? ? bmse010124 1 H131 BB H ? ? ? ? 274.9378 165.5228 ? ? ? bmse010124 1 H132 CB H ? ? ? ? 274.9378 214.8028 ? ? ? bmse010124 1 H133 AB H ? ? ? ? 209.4998 97.0712 ? ? ? bmse010124 1 H134 AB H ? ? ? ? 340.3652 283.0836 ? ? ? bmse010124 1 H135 BA H ? ? ? ? 240.5257 170.2307 ? ? ? bmse010124 1 H136 CA H ? ? ? ? 309.2130 209.9831 ? ? ? bmse010124 1 H137 AA H ? ? ? ? 211.8293 66.0101 ? ? ? bmse010124 1 H138 DA H ? ? ? ? 355.6752 329.9272 ? ? ? bmse010124 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse010124 1 C2 C2 BMRB bmse010124 1 C3 C3 BMRB bmse010124 1 C4 C4 BMRB bmse010124 1 C5 C5 BMRB bmse010124 1 C6 C6 BMRB bmse010124 1 C7 C7 BMRB bmse010124 1 C8 C8 BMRB bmse010124 1 C9 C9 BMRB bmse010124 1 C10 C10 BMRB bmse010124 1 C11 C11 BMRB bmse010124 1 C12 C12 BMRB bmse010124 1 C13 C13 BMRB bmse010124 1 C14 C14 BMRB bmse010124 1 C15 C15 BMRB bmse010124 1 C16 C16 BMRB bmse010124 1 C17 C17 BMRB bmse010124 1 C18 C18 BMRB bmse010124 1 C19 C19 BMRB bmse010124 1 C20 C20 BMRB bmse010124 1 C21 C21 BMRB bmse010124 1 C22 C22 BMRB bmse010124 1 C23 C23 BMRB bmse010124 1 C24 C24 BMRB bmse010124 1 C25 C25 BMRB bmse010124 1 C26 C26 BMRB bmse010124 1 C27 C27 BMRB bmse010124 1 C28 C28 BMRB bmse010124 1 C29 C29 BMRB bmse010124 1 C30 C30 BMRB bmse010124 1 C31 C31 BMRB bmse010124 1 C32 C32 BMRB bmse010124 1 C33 C33 BMRB bmse010124 1 C34 C34 BMRB bmse010124 1 C35 C35 BMRB bmse010124 1 C36 C36 BMRB bmse010124 1 C37 C37 BMRB bmse010124 1 C38 C38 BMRB bmse010124 1 C39 C39 BMRB bmse010124 1 C40 C40 BMRB bmse010124 1 C41 C41 BMRB bmse010124 1 C42 C42 BMRB bmse010124 1 C43 C43 BMRB bmse010124 1 C44 C44 BMRB bmse010124 1 C45 C45 BMRB bmse010124 1 C46 C46 BMRB bmse010124 1 C47 C47 BMRB bmse010124 1 C48 C48 BMRB bmse010124 1 C49 C49 BMRB bmse010124 1 C50 C50 BMRB bmse010124 1 C51 C51 BMRB bmse010124 1 C52 C52 BMRB bmse010124 1 C53 C53 BMRB bmse010124 1 C54 C54 BMRB bmse010124 1 O55 O55 BMRB bmse010124 1 O56 O56 BMRB bmse010124 1 O57 O57 BMRB bmse010124 1 O58 O58 BMRB bmse010124 1 O59 O59 BMRB bmse010124 1 O60 O60 BMRB bmse010124 1 O61 O61 BMRB bmse010124 1 O62 O62 BMRB bmse010124 1 O63 O63 BMRB bmse010124 1 O64 O64 BMRB bmse010124 1 O65 O65 BMRB bmse010124 1 O66 O66 BMRB bmse010124 1 O67 O67 BMRB bmse010124 1 O68 O68 BMRB bmse010124 1 O69 O69 BMRB bmse010124 1 O70 O70 BMRB bmse010124 1 O71 O71 BMRB bmse010124 1 O72 O72 BMRB bmse010124 1 O73 O73 BMRB bmse010124 1 O74 O74 BMRB bmse010124 1 O75 O75 BMRB bmse010124 1 O76 O76 BMRB bmse010124 1 H77 H77 BMRB bmse010124 1 H78 H78 BMRB bmse010124 1 H79 H79 BMRB bmse010124 1 H80 H80 BMRB bmse010124 1 H81 H81 BMRB bmse010124 1 H82 H82 BMRB bmse010124 1 H83 H83 BMRB bmse010124 1 H84 H84 BMRB bmse010124 1 H85 H85 BMRB bmse010124 1 H86 H86 BMRB bmse010124 1 H87 H87 BMRB bmse010124 1 H88 H88 BMRB bmse010124 1 H89 H89 BMRB bmse010124 1 H90 H90 BMRB bmse010124 1 H91 H91 BMRB bmse010124 1 H92 H92 BMRB bmse010124 1 H93 H93 BMRB bmse010124 1 H94 H94 BMRB bmse010124 1 H95 H95 BMRB bmse010124 1 H96 H96 BMRB bmse010124 1 H97 H97 BMRB bmse010124 1 H98 H98 BMRB bmse010124 1 H99 H99 BMRB bmse010124 1 H100 H100 BMRB bmse010124 1 H101 H101 BMRB bmse010124 1 H102 H102 BMRB bmse010124 1 H103 H103 BMRB bmse010124 1 H104 H104 BMRB bmse010124 1 H105 H105 BMRB bmse010124 1 H106 H106 BMRB bmse010124 1 H107 H107 BMRB bmse010124 1 H108 H108 BMRB bmse010124 1 H109 H109 BMRB bmse010124 1 H110 H110 BMRB bmse010124 1 H111 H111 BMRB bmse010124 1 H112 H112 BMRB bmse010124 1 H113 H113 BMRB bmse010124 1 H114 H114 BMRB bmse010124 1 H115 H115 BMRB bmse010124 1 H116 H116 BMRB bmse010124 1 H117 H117 BMRB bmse010124 1 H118 H118 BMRB bmse010124 1 H119 H119 BMRB bmse010124 1 H120 H120 BMRB bmse010124 1 H121 H121 BMRB bmse010124 1 H122 H122 BMRB bmse010124 1 H123 H123 BMRB bmse010124 1 H124 H124 BMRB bmse010124 1 H125 H125 BMRB bmse010124 1 H126 H126 BMRB bmse010124 1 H127 H127 BMRB bmse010124 1 H128 H128 BMRB bmse010124 1 H129 H129 BMRB bmse010124 1 H130 H130 BMRB bmse010124 1 H131 H131 BMRB bmse010124 1 H132 H132 BMRB bmse010124 1 H133 H133 BMRB bmse010124 1 H134 H134 BMRB bmse010124 1 H135 H135 BMRB bmse010124 1 H136 H136 BMRB bmse010124 1 H137 H137 BMRB bmse010124 1 H138 H138 BMRB bmse010124 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C27 ? bmse010124 1 2 covalent SING C2 C28 ? bmse010124 1 3 covalent SING C3 C29 ? bmse010124 1 4 covalent SING C4 C30 ? bmse010124 1 5 covalent SING C5 C31 ? bmse010124 1 6 covalent SING C6 C32 ? bmse010124 1 7 covalent SING C7 O61 ? bmse010124 1 8 covalent SING C8 O62 ? bmse010124 1 9 covalent SING C9 O63 ? bmse010124 1 10 covalent SING C10 O64 ? bmse010124 1 11 covalent SING C11 O65 ? bmse010124 1 12 covalent SING C12 O66 ? bmse010124 1 13 covalent DOUB C13 C15 ? bmse010124 1 14 covalent SING C13 C33 ? bmse010124 1 15 covalent DOUB C14 C16 ? bmse010124 1 16 covalent SING C14 C34 ? bmse010124 1 17 covalent SING C15 C39 ? bmse010124 1 18 covalent SING C16 C40 ? bmse010124 1 19 covalent DOUB C17 C33 ? bmse010124 1 20 covalent SING C17 C41 ? bmse010124 1 21 covalent DOUB C18 C34 ? bmse010124 1 22 covalent SING C18 C42 ? bmse010124 1 23 covalent DOUB C19 C35 ? bmse010124 1 24 covalent SING C19 C43 ? bmse010124 1 25 covalent SING C20 C35 ? bmse010124 1 26 covalent DOUB C20 C44 ? bmse010124 1 27 covalent DOUB C21 C36 ? bmse010124 1 28 covalent SING C21 C45 ? bmse010124 1 29 covalent SING C22 C36 ? bmse010124 1 30 covalent DOUB C22 C46 ? bmse010124 1 31 covalent SING C23 C37 ? bmse010124 1 32 covalent SING C23 O70 ? bmse010124 1 33 covalent SING C24 C38 ? bmse010124 1 34 covalent SING C24 O69 ? bmse010124 1 35 covalent SING C25 C47 ? bmse010124 1 36 covalent SING C25 O67 ? bmse010124 1 37 covalent SING C26 C48 ? bmse010124 1 38 covalent SING C26 O68 ? bmse010124 1 39 covalent DOUB C27 O55 ? bmse010124 1 40 covalent SING C27 O67 ? bmse010124 1 41 covalent DOUB C28 O56 ? bmse010124 1 42 covalent SING C28 O68 ? bmse010124 1 43 covalent DOUB C29 O57 ? bmse010124 1 44 covalent SING C29 O71 ? bmse010124 1 45 covalent DOUB C30 O58 ? bmse010124 1 46 covalent SING C30 O72 ? bmse010124 1 47 covalent DOUB C31 O59 ? bmse010124 1 48 covalent SING C31 O73 ? bmse010124 1 49 covalent DOUB C32 O60 ? bmse010124 1 50 covalent SING C32 O74 ? bmse010124 1 51 covalent SING C33 C51 ? bmse010124 1 52 covalent SING C34 C52 ? bmse010124 1 53 covalent SING C35 C49 ? bmse010124 1 54 covalent SING C36 C50 ? bmse010124 1 55 covalent SING C37 C38 ? bmse010124 1 56 covalent SING C37 C49 ? bmse010124 1 57 covalent SING C38 C50 ? bmse010124 1 58 covalent DOUB C39 C41 ? bmse010124 1 59 covalent SING C39 O71 ? bmse010124 1 60 covalent DOUB C40 C42 ? bmse010124 1 61 covalent SING C40 O72 ? bmse010124 1 62 covalent SING C41 O61 ? bmse010124 1 63 covalent SING C42 O62 ? bmse010124 1 64 covalent DOUB C43 C53 ? bmse010124 1 65 covalent SING C43 O63 ? bmse010124 1 66 covalent SING C44 C53 ? bmse010124 1 67 covalent SING C44 O64 ? bmse010124 1 68 covalent DOUB C45 C54 ? bmse010124 1 69 covalent SING C45 O65 ? bmse010124 1 70 covalent SING C46 C54 ? bmse010124 1 71 covalent SING C46 O66 ? bmse010124 1 72 covalent SING C47 C51 ? bmse010124 1 73 covalent SING C47 O75 ? bmse010124 1 74 covalent SING C48 C52 ? bmse010124 1 75 covalent SING C48 O76 ? bmse010124 1 76 covalent SING C49 O69 ? bmse010124 1 77 covalent SING C50 O70 ? bmse010124 1 78 covalent SING C51 O73 ? bmse010124 1 79 covalent SING C52 O74 ? bmse010124 1 80 covalent SING C53 O75 ? bmse010124 1 81 covalent SING C54 O76 ? bmse010124 1 82 covalent SING C1 H77 ? bmse010124 1 83 covalent SING C1 H78 ? bmse010124 1 84 covalent SING C1 H79 ? bmse010124 1 85 covalent SING C2 H80 ? bmse010124 1 86 covalent SING C2 H81 ? bmse010124 1 87 covalent SING C2 H82 ? bmse010124 1 88 covalent SING C3 H83 ? bmse010124 1 89 covalent SING C3 H84 ? bmse010124 1 90 covalent SING C3 H85 ? bmse010124 1 91 covalent SING C4 H86 ? bmse010124 1 92 covalent SING C4 H87 ? bmse010124 1 93 covalent SING C4 H88 ? bmse010124 1 94 covalent SING C5 H89 ? bmse010124 1 95 covalent SING C5 H90 ? bmse010124 1 96 covalent SING C5 H91 ? bmse010124 1 97 covalent SING C6 H92 ? bmse010124 1 98 covalent SING C6 H93 ? bmse010124 1 99 covalent SING C6 H94 ? bmse010124 1 100 covalent SING C7 H95 ? bmse010124 1 101 covalent SING C7 H96 ? bmse010124 1 102 covalent SING C7 H97 ? bmse010124 1 103 covalent SING C8 H98 ? bmse010124 1 104 covalent SING C8 H99 ? bmse010124 1 105 covalent SING C8 H100 ? bmse010124 1 106 covalent SING C9 H101 ? bmse010124 1 107 covalent SING C9 H102 ? bmse010124 1 108 covalent SING C9 H103 ? bmse010124 1 109 covalent SING C10 H104 ? bmse010124 1 110 covalent SING C10 H105 ? bmse010124 1 111 covalent SING C10 H106 ? bmse010124 1 112 covalent SING C11 H107 ? bmse010124 1 113 covalent SING C11 H108 ? bmse010124 1 114 covalent SING C11 H109 ? bmse010124 1 115 covalent SING C12 H110 ? bmse010124 1 116 covalent SING C12 H111 ? bmse010124 1 117 covalent SING C12 H112 ? bmse010124 1 118 covalent SING C13 H113 ? bmse010124 1 119 covalent SING C14 H114 ? bmse010124 1 120 covalent SING C15 H115 ? bmse010124 1 121 covalent SING C16 H116 ? bmse010124 1 122 covalent SING C17 H117 ? bmse010124 1 123 covalent SING C18 H118 ? bmse010124 1 124 covalent SING C19 H119 ? bmse010124 1 125 covalent SING C20 H120 ? bmse010124 1 126 covalent SING C21 H121 ? bmse010124 1 127 covalent SING C22 H122 ? bmse010124 1 128 covalent SING C23 H123 ? bmse010124 1 129 covalent SING C23 H124 ? bmse010124 1 130 covalent SING C24 H125 ? bmse010124 1 131 covalent SING C24 H126 ? bmse010124 1 132 covalent SING C25 H127 ? bmse010124 1 133 covalent SING C25 H128 ? bmse010124 1 134 covalent SING C26 H129 ? bmse010124 1 135 covalent SING C26 H130 ? bmse010124 1 136 covalent SING C37 H131 ? bmse010124 1 137 covalent SING C38 H132 ? bmse010124 1 138 covalent SING C47 H133 ? bmse010124 1 139 covalent SING C48 H134 ? bmse010124 1 140 covalent SING C49 H135 ? bmse010124 1 141 covalent SING C50 H136 ? bmse010124 1 142 covalent SING C51 H137 ? bmse010124 1 143 covalent SING C52 H138 ? bmse010124 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111678001 sid ? "G-b-S-r-S-b-G (acetate)" ? "matching entry" ? bmse010124 1 yes USDA_NMR_database 197 "Compound Number" ? "G-b-S-r-S-b-G (acetate)" ? "matching entry" ? bmse010124 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 bmse010124 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010124 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "G-b-S-r-S-b-G (acetate)" "natural abundance" 1 $G-b-S-r-S-b-G-(acetate) ? Solute 22 ? ? mg/ml ? "Susana Luque" "G-b-S-r-S-b-G (acetate)" n/a bmse010124 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010124 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010124 _Sample.ID 2 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "G-b-S-r-S-b-G (acetate)" "natural abundance" 1 $G-b-S-r-S-b-G-(acetate) ? Solute 22 ? ? mg/ml ? "Susana Luque" "G-b-S-r-S-b-G (acetate)" n/a bmse010124 2 2 acetone "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010124 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010124 _Sample.ID 3 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "G-b-S-r-S-b-G (acetate)" "natural abundance" 1 $G-b-S-r-S-b-G-(acetate) ? Solute 22 ? ? mg/ml ? "Susana Luque" "G-b-S-r-S-b-G (acetate)" n/a bmse010124 3 2 DMSO "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010124 3 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse010124 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse010124 1 temperature 297 ? K bmse010124 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010124 _Software.ID 1 _Software.Name X-WINNMR _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker ? ? bmse010124 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010124 1 stop_ save_ save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010124 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model WM _NMR_spectrometer.Field_strength 250 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010124 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 13C" no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010124 1 2 "1D 1H" no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010124 1 3 "1D 13C" no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010124 1 4 "1D 13C" no ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010124 1 stop_ save_ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID bmse010124 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 CDCl3 "residual solvent proton" ppm 7.24 internal direct 1.000000000 ? ? ? bmse010124 1 C 13 CDCl3 "solvent carbon" ppm 77.00 internal direct ? ? ? ? bmse010124 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID bmse010124 _Chem_shift_reference.ID 2 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 Acetone-d6 "residual solvent methyl proton" ppm 2.04 internal direct 1.000000000 ? ? ? bmse010124 2 C 13 Acetone-d6 "solvent methyl carbon" ppm 29.83 internal direct ? ? ? ? bmse010124 2 stop_ save_ save_chem_shift_reference_3 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_3 _Chem_shift_reference.Entry_ID bmse010124 _Chem_shift_reference.ID 3 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DMSO-d6 "residual solvent methyl proton" ppm 2.49 internal direct 1.000000000 ? ? ? bmse010124 3 C 13 DMSO-d6 "solvent methyl carbon" ppm 39.50 internal direct ? ? ? ? bmse010124 3 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID bmse010124 _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_1 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 13C" 1 $sample_1 bmse010124 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse010124 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? ? 1 1 ? 1 C1 C 13 20.74 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 1 2 ? ? 1 1 ? 1 C2 C 13 20.74 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 1 3 ? ? 1 1 ? 1 C3 C 13 20.83 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 1 4 ? ? 1 1 ? 1 C4 C 13 20.83 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 1 5 ? ? 1 1 ? 1 C5 C 13 21.14 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 1 6 ? ? 1 1 ? 1 C6 C 13 21.14 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 1 7 ? ? 1 1 ? 1 C37 C 13 54.45 ? ? 1 ? ? ? ? ? BB ? bmse010124 1 8 ? ? 1 1 ? 1 C38 C 13 54.45 ? ? 1 ? ? ? ? ? CB ? bmse010124 1 9 ? ? 1 1 ? 1 C7 C 13 56.00 ? ? 1 ? ? ? ? ? AOMe ? bmse010124 1 10 ? ? 1 1 ? 1 C8 C 13 56.00 ? ? 1 ? ? ? ? ? DOMe ? bmse010124 1 11 ? ? 1 1 ? 1 C9 C 13 56.18 ? ? 1 ? ? ? ? ? BOMe ? bmse010124 1 12 ? ? 1 1 ? 1 C10 C 13 56.18 ? ? 1 ? ? ? ? ? BOMe ? bmse010124 1 13 ? ? 1 1 ? 1 C11 C 13 56.18 ? ? 1 ? ? ? ? ? COMe ? bmse010124 1 14 ? ? 1 1 ? 1 C12 C 13 56.18 ? ? 1 ? ? ? ? ? COMe ? bmse010124 1 15 ? ? 1 1 ? 1 C25 C 13 62.78 ? ? 1 ? ? ? ? ? AG ? bmse010124 1 16 ? ? 1 1 ? 1 C26 C 13 62.78 ? ? 1 ? ? ? ? ? DG ? bmse010124 1 17 ? ? 1 1 ? 1 C23 C 13 72.06 ? ? 1 ? ? ? ? ? BG ? bmse010124 1 18 ? ? 1 1 ? 1 C24 C 13 72.06 ? ? 1 ? ? ? ? ? CG ? bmse010124 1 19 ? ? 1 1 ? 1 C51 C 13 74.01 ? ? 1 ? ? ? ? ? AA ? bmse010124 1 20 ? ? 1 1 ? 1 C52 C 13 74.01 ? ? 1 ? ? ? ? ? DA ? bmse010124 1 21 ? ? 1 1 ? 1 C47 C 13 80.87 ? ? 1 ? ? ? ? ? AB ? bmse010124 1 22 ? ? 1 1 ? 1 C48 C 13 80.87 ? ? 1 ? ? ? ? ? DB ? bmse010124 1 23 ? ? 1 1 ? 1 C49 C 13 85.94 ? ? 1 ? ? ? ? ? BA ? bmse010124 1 24 ? ? 1 1 ? 1 C50 C 13 85.94 ? ? 1 ? ? ? ? ? CA ? bmse010124 1 25 ? ? 1 1 ? 1 C19 C 13 102.86 ? ? 1 ? ? ? ? ? B2 ? bmse010124 1 26 ? ? 1 1 ? 1 C21 C 13 102.86 ? ? 1 ? ? ? ? ? C2 ? bmse010124 1 27 ? ? 1 1 ? 1 C20 C 13 102.86 ? ? 1 ? ? ? ? ? B6 ? bmse010124 1 28 ? ? 1 1 ? 1 C22 C 13 102.86 ? ? 1 ? ? ? ? ? C6 ? bmse010124 1 29 ? ? 1 1 ? 1 C17 C 13 111.58 ? ? 1 ? ? ? ? ? A2 ? bmse010124 1 30 ? ? 1 1 ? 1 C18 C 13 111.58 ? ? 1 ? ? ? ? ? D2 ? bmse010124 1 31 ? ? 1 1 ? 1 C13 C 13 119.27 ? ? 1 ? ? ? ? ? A6 ? bmse010124 1 32 ? ? 1 1 ? 1 C14 C 13 119.27 ? ? 1 ? ? ? ? ? D6 ? bmse010124 1 33 ? ? 1 1 ? 1 C15 C 13 122.48 ? ? 1 ? ? ? ? ? A5 ? bmse010124 1 34 ? ? 1 1 ? 1 C16 C 13 122.48 ? ? 1 ? ? ? ? ? D5 ? bmse010124 1 35 ? ? 1 1 ? 1 C53 C 13 134.60 ? ? 1 ? ? ? ? ? B4 ? bmse010124 1 36 ? ? 1 1 ? 1 C54 C 13 134.60 ? ? 1 ? ? ? ? ? C4 ? bmse010124 1 37 ? ? 1 1 ? 1 C33 C 13 136.19 ? ? 1 ? ? ? ? ? A1 ? bmse010124 1 38 ? ? 1 1 ? 1 C34 C 13 136.19 ? ? 1 ? ? ? ? ? D1 ? bmse010124 1 39 ? ? 1 1 ? 1 C35 C 13 137.35 ? ? 1 ? ? ? ? ? B1 ? bmse010124 1 40 ? ? 1 1 ? 1 C36 C 13 137.35 ? ? 1 ? ? ? ? ? C1 ? bmse010124 1 41 ? ? 1 1 ? 1 C39 C 13 139.56 ? ? 1 ? ? ? ? ? A4 ? bmse010124 1 42 ? ? 1 1 ? 1 C40 C 13 139.56 ? ? 1 ? ? ? ? ? D4 ? bmse010124 1 43 ? ? 1 1 ? 1 C41 C 13 150.90 ? ? 1 ? ? ? ? ? A3 ? bmse010124 1 44 ? ? 1 1 ? 1 C42 C 13 150.90 ? ? 1 ? ? ? ? ? D3 ? bmse010124 1 45 ? ? 1 1 ? 1 C43 C 13 153.42 ? ? 1 ? ? ? ? ? B3 ? bmse010124 1 46 ? ? 1 1 ? 1 C45 C 13 153.42 ? ? 1 ? ? ? ? ? C3 ? bmse010124 1 47 ? ? 1 1 ? 1 C44 C 13 153.42 ? ? 1 ? ? ? ? ? B5 ? bmse010124 1 48 ? ? 1 1 ? 1 C46 C 13 153.42 ? ? 1 ? ? ? ? ? C5 ? bmse010124 1 49 ? ? 1 1 ? 1 C29 C 13 168.92 ? ? 1 ? ? ? ? ? 4AcC=O ? bmse010124 1 50 ? ? 1 1 ? 1 C30 C 13 168.92 ? ? 1 ? ? ? ? ? 4AcC=O ? bmse010124 1 51 ? ? 1 1 ? 1 C31 C 13 169.56 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010124 1 52 ? ? 1 1 ? 1 C32 C 13 169.56 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010124 1 53 ? ? 1 1 ? 1 C27 C 13 170.91 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010124 1 54 ? ? 1 1 ? 1 C28 C 13 170.91 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010124 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 bmse010124 1 1 2 bmse010124 1 1 3 bmse010124 1 1 4 bmse010124 1 1 5 bmse010124 1 1 6 bmse010124 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID bmse010124 _Assigned_chem_shift_list.ID 2 _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 2 "1D 1H" 2 $sample_2 bmse010124 2 3 "1D 13C" 2 $sample_2 bmse010124 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse010124 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? ? 1 1 ? 1 C1 C 13 20.48 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 2 2 ? ? 1 1 ? 1 C2 C 13 20.48 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 2 3 ? ? 1 1 ? 1 C3 C 13 20.61 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 2 4 ? ? 1 1 ? 1 C4 C 13 20.61 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 2 5 ? ? 1 1 ? 1 C5 C 13 20.94 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 2 6 ? ? 1 1 ? 1 C6 C 13 20.94 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 2 7 ? ? 1 1 ? 1 C37 C 13 55.38 ? ? 1 ? ? ? ? ? BB ? bmse010124 2 8 ? ? 1 1 ? 1 C38 C 13 55.38 ? ? 1 ? ? ? ? ? CB ? bmse010124 2 9 ? ? 1 1 ? 1 C7 C 13 56.26 ? ? 1 ? ? ? ? ? AOMe ? bmse010124 2 10 ? ? 1 1 ? 1 C8 C 13 56.26 ? ? 1 ? ? ? ? ? DOMe ? bmse010124 2 11 ? ? 1 1 ? 1 C9 C 13 56.39 ? ? 1 ? ? ? ? ? BOMe ? bmse010124 2 12 ? ? 1 1 ? 1 C10 C 13 56.39 ? ? 1 ? ? ? ? ? BOMe ? bmse010124 2 13 ? ? 1 1 ? 1 C11 C 13 56.39 ? ? 1 ? ? ? ? ? COMe ? bmse010124 2 14 ? ? 1 1 ? 1 C12 C 13 56.39 ? ? 1 ? ? ? ? ? COMe ? bmse010124 2 15 ? ? 1 1 ? 1 C25 C 13 63.27 ? ? 1 ? ? ? ? ? AG ? bmse010124 2 16 ? ? 1 1 ? 1 C26 C 13 63.27 ? ? 1 ? ? ? ? ? DG ? bmse010124 2 17 ? ? 1 1 ? 1 C23 C 13 72.60 ? ? 1 ? ? ? ? ? BG ? bmse010124 2 18 ? ? 1 1 ? 1 C24 C 13 72.60 ? ? 1 ? ? ? ? ? CG ? bmse010124 2 19 ? ? 1 1 ? 1 C51 C 13 75.04 ? ? 1 ? ? ? ? ? AA ? bmse010124 2 20 ? ? 1 1 ? 1 C52 C 13 75.04 ? ? 1 ? ? ? ? ? DA ? bmse010124 2 21 ? ? 1 1 ? 1 C47 C 13 81.30 ? ? 1 ? ? ? ? ? AB ? bmse010124 2 22 ? ? 1 1 ? 1 C48 C 13 81.30 ? ? 1 ? ? ? ? ? DB ? bmse010124 2 23 ? ? 1 1 ? 1 C49 C 13 86.52 ? ? 1 ? ? ? ? ? BA ? bmse010124 2 24 ? ? 1 1 ? 1 C50 C 13 86.52 ? ? 1 ? ? ? ? ? CA ? bmse010124 2 25 ? ? 1 1 ? 1 C19 C 13 103.71 ? ? 1 ? ? ? ? ? B2 ? bmse010124 2 26 ? ? 1 1 ? 1 C21 C 13 103.71 ? ? 1 ? ? ? ? ? C2 ? bmse010124 2 27 ? ? 1 1 ? 1 C20 C 13 103.71 ? ? 1 ? ? ? ? ? B6 ? bmse010124 2 28 ? ? 1 1 ? 1 C22 C 13 103.71 ? ? 1 ? ? ? ? ? C6 ? bmse010124 2 29 ? ? 1 1 ? 1 C17 C 13 112.20 ? ? 1 ? ? ? ? ? A2 ? bmse010124 2 30 ? ? 1 1 ? 1 C18 C 13 112.20 ? ? 1 ? ? ? ? ? D2 ? bmse010124 2 31 ? ? 1 1 ? 1 C13 C 13 120.03 ? ? 1 ? ? ? ? ? A6 ? bmse010124 2 32 ? ? 1 1 ? 1 C14 C 13 120.03 ? ? 1 ? ? ? ? ? D6 ? bmse010124 2 33 ? ? 1 1 ? 1 C15 C 13 123.25 ? ? 1 ? ? ? ? ? A5 ? bmse010124 2 34 ? ? 1 1 ? 1 C16 C 13 123.25 ? ? 1 ? ? ? ? ? D5 ? bmse010124 2 35 ? ? 1 1 ? 1 C53 C 13 135.47 ? ? 1 ? ? ? ? ? B4 ? bmse010124 2 36 ? ? 1 1 ? 1 C54 C 13 135.47 ? ? 1 ? ? ? ? ? C4 ? bmse010124 2 37 ? ? 1 1 ? 1 C33 C 13 137.15 ? ? 1 ? ? ? ? ? A1 ? bmse010124 2 38 ? ? 1 1 ? 1 C34 C 13 137.15 ? ? 1 ? ? ? ? ? D1 ? bmse010124 2 39 ? ? 1 1 ? 1 C35 C 13 138.96 ? ? 1 ? ? ? ? ? B1 ? bmse010124 2 40 ? ? 1 1 ? 1 C36 C 13 138.96 ? ? 1 ? ? ? ? ? C1 ? bmse010124 2 41 ? ? 1 1 ? 1 C39 C 13 140.54 ? ? 1 ? ? ? ? ? A4 ? bmse010124 2 42 ? ? 1 1 ? 1 C40 C 13 140.54 ? ? 1 ? ? ? ? ? D4 ? bmse010124 2 43 ? ? 1 1 ? 1 C41 C 13 152.01 ? ? 1 ? ? ? ? ? A3 ? bmse010124 2 44 ? ? 1 1 ? 1 C42 C 13 152.01 ? ? 1 ? ? ? ? ? D3 ? bmse010124 2 45 ? ? 1 1 ? 1 C43 C 13 154.05 ? ? 1 ? ? ? ? ? B3 ? bmse010124 2 46 ? ? 1 1 ? 1 C45 C 13 154.05 ? ? 1 ? ? ? ? ? C3 ? bmse010124 2 47 ? ? 1 1 ? 1 C44 C 13 154.05 ? ? 1 ? ? ? ? ? B5 ? bmse010124 2 48 ? ? 1 1 ? 1 C46 C 13 154.05 ? ? 1 ? ? ? ? ? C5 ? bmse010124 2 49 ? ? 1 1 ? 1 C29 C 13 168.92 ? ? 1 ? ? ? ? ? 4AcC=O ? bmse010124 2 50 ? ? 1 1 ? 1 C30 C 13 168.92 ? ? 1 ? ? ? ? ? 4AcC=O ? bmse010124 2 51 ? ? 1 1 ? 1 C31 C 13 169.90 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010124 2 52 ? ? 1 1 ? 1 C32 C 13 169.90 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010124 2 53 ? ? 1 1 ? 1 C27 C 13 170.65 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010124 2 54 ? ? 1 1 ? 1 C28 C 13 170.65 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010124 2 55 ? ? 1 1 ? 1 H131 H 1 3.10 ? ? 1 ? ? ? ? ? BB ? bmse010124 2 56 ? ? 1 1 ? 1 H132 H 1 3.10 ? ? 1 ? ? ? ? ? CB ? bmse010124 2 57 ? ? 1 1 ? 1 H95 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 58 ? ? 1 1 ? 1 H96 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 59 ? ? 1 1 ? 1 H97 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 60 ? ? 1 1 ? 1 H98 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 61 ? ? 1 1 ? 1 H99 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 62 ? ? 1 1 ? 1 H100 H 1 3.80 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 63 ? ? 1 1 ? 1 H101 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 64 ? ? 1 1 ? 1 H102 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 65 ? ? 1 1 ? 1 H103 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 66 ? ? 1 1 ? 1 H104 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 67 ? ? 1 1 ? 1 H105 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 68 ? ? 1 1 ? 1 H106 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 69 ? ? 1 1 ? 1 H107 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 70 ? ? 1 1 ? 1 H108 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 71 ? ? 1 1 ? 1 H109 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 72 ? ? 1 1 ? 1 H110 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 73 ? ? 1 1 ? 1 H111 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 74 ? ? 1 1 ? 1 H112 H 1 3.82 ? ? 4 ? ? ? ? ? OMe ? bmse010124 2 75 ? ? 1 1 ? 1 H123 H 1 3.91 ? ? 1 ? ? ? ? ? BG1 ? bmse010124 2 76 ? ? 1 1 ? 1 H125 H 1 3.91 ? ? 1 ? ? ? ? ? BG1 ? bmse010124 2 77 ? ? 1 1 ? 1 H127 H 1 4.16 ? ? 1 ? ? ? ? ? AG2 ? bmse010124 2 78 ? ? 1 1 ? 1 H129 H 1 4.16 ? ? 1 ? ? ? ? ? AG2 ? bmse010124 2 79 ? ? 1 1 ? 1 H124 H 1 4.25 ? ? 1 ? ? ? ? ? BG2 ? bmse010124 2 80 ? ? 1 1 ? 1 H126 H 1 4.25 ? ? 1 ? ? ? ? ? BG2 ? bmse010124 2 81 ? ? 1 1 ? 1 H128 H 1 4.40 ? ? 1 ? ? ? ? ? AG2 ? bmse010124 2 82 ? ? 1 1 ? 1 H130 H 1 4.40 ? ? 1 ? ? ? ? ? AG2 ? bmse010124 2 83 ? ? 1 1 ? 1 H133 H 1 4.68 ? ? 1 ? ? ? ? ? AB ? bmse010124 2 84 ? ? 1 1 ? 1 H134 H 1 4.68 ? ? 1 ? ? ? ? ? AB ? bmse010124 2 85 ? ? 1 1 ? 1 H135 H 1 4.72 ? ? 1 ? ? ? ? ? BA ? bmse010124 2 86 ? ? 1 1 ? 1 H136 H 1 4.72 ? ? 1 ? ? ? ? ? CA ? bmse010124 2 87 ? ? 1 1 ? 1 H137 H 1 6.06 ? ? 1 ? ? ? ? ? AA ? bmse010124 2 88 ? ? 1 1 ? 1 H138 H 1 6.06 ? ? 1 ? ? ? ? ? DA ? bmse010124 2 89 ? ? 1 1 ? 1 H119 H 1 6.69 ? ? 1 ? ? ? ? ? B2 ? bmse010124 2 90 ? ? 1 1 ? 1 H120 H 1 6.69 ? ? 1 ? ? ? ? ? B6 ? bmse010124 2 91 ? ? 1 1 ? 1 H121 H 1 6.69 ? ? 1 ? ? ? ? ? C2 ? bmse010124 2 92 ? ? 1 1 ? 1 H122 H 1 6.69 ? ? 1 ? ? ? ? ? C6 ? bmse010124 2 93 ? ? 1 1 ? 1 H113 H 1 6.96 ? ? 1 ? ? ? ? ? A6 ? bmse010124 2 94 ? ? 1 1 ? 1 H114 H 1 6.96 ? ? 1 ? ? ? ? ? A6 ? bmse010124 2 95 ? ? 1 1 ? 1 H115 H 1 7.02 ? ? 1 ? ? ? ? ? A5 ? bmse010124 2 96 ? ? 1 1 ? 1 H116 H 1 7.02 ? ? 1 ? ? ? ? ? A5 ? bmse010124 2 97 ? ? 1 1 ? 1 H117 H 1 7.15 ? ? 1 ? ? ? ? ? A2 ? bmse010124 2 98 ? ? 1 1 ? 1 H118 H 1 7.15 ? ? 1 ? ? ? ? ? A2 ? bmse010124 2 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 bmse010124 2 1 2 bmse010124 2 1 3 bmse010124 2 1 4 bmse010124 2 1 5 bmse010124 2 1 6 bmse010124 2 2 57 bmse010124 2 2 58 bmse010124 2 2 59 bmse010124 2 2 60 bmse010124 2 2 61 bmse010124 2 2 62 bmse010124 2 2 63 bmse010124 2 2 64 bmse010124 2 2 65 bmse010124 2 2 66 bmse010124 2 2 67 bmse010124 2 2 68 bmse010124 2 2 69 bmse010124 2 2 70 bmse010124 2 2 71 bmse010124 2 2 72 bmse010124 2 2 73 bmse010124 2 2 74 bmse010124 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID bmse010124 _Assigned_chem_shift_list.ID 3 _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 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 4 "1D 13C" 3 $sample_3 bmse010124 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse010124 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? ? 1 1 ? 1 C1 C 13 20.27 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 3 2 ? ? 1 1 ? 1 C2 C 13 20.27 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 3 3 ? ? 1 1 ? 1 C3 C 13 20.27 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 3 4 ? ? 1 1 ? 1 C4 C 13 20.27 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 3 5 ? ? 1 1 ? 1 C5 C 13 20.61 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 3 6 ? ? 1 1 ? 1 C6 C 13 20.61 ? ? 4 ? ? ? ? ? AcMe ? bmse010124 3 7 ? ? 1 1 ? 1 C37 C 13 53.65 ? ? 1 ? ? ? ? ? BB ? bmse010124 3 8 ? ? 1 1 ? 1 C38 C 13 53.65 ? ? 1 ? ? ? ? ? CB ? bmse010124 3 9 ? ? 1 1 ? 1 C7 C 13 55.63 ? ? 1 ? ? ? ? ? AOMe ? bmse010124 3 10 ? ? 1 1 ? 1 C8 C 13 55.63 ? ? 1 ? ? ? ? ? DOMe ? bmse010124 3 11 ? ? 1 1 ? 1 C9 C 13 55.73 ? ? 1 ? ? ? ? ? BOMe ? bmse010124 3 12 ? ? 1 1 ? 1 C10 C 13 55.73 ? ? 1 ? ? ? ? ? BOMe ? bmse010124 3 13 ? ? 1 1 ? 1 C11 C 13 55.73 ? ? 1 ? ? ? ? ? COMe ? bmse010124 3 14 ? ? 1 1 ? 1 C12 C 13 55.73 ? ? 1 ? ? ? ? ? COMe ? bmse010124 3 15 ? ? 1 1 ? 1 C25 C 13 62.02 ? ? 1 ? ? ? ? ? AG ? bmse010124 3 16 ? ? 1 1 ? 1 C26 C 13 62.02 ? ? 1 ? ? ? ? ? DG ? bmse010124 3 17 ? ? 1 1 ? 1 C23 C 13 71.24 ? ? 1 ? ? ? ? ? BG ? bmse010124 3 18 ? ? 1 1 ? 1 C24 C 13 71.24 ? ? 1 ? ? ? ? ? CG ? bmse010124 3 19 ? ? 1 1 ? 1 C51 C 13 73.64 ? ? 1 ? ? ? ? ? AA ? bmse010124 3 20 ? ? 1 1 ? 1 C52 C 13 73.64 ? ? 1 ? ? ? ? ? DA ? bmse010124 3 21 ? ? 1 1 ? 1 C47 C 13 79.83 ? ? 1 ? ? ? ? ? AB ? bmse010124 3 22 ? ? 1 1 ? 1 C48 C 13 79.83 ? ? 1 ? ? ? ? ? DB ? bmse010124 3 23 ? ? 1 1 ? 1 C49 C 13 84.93 ? ? 1 ? ? ? ? ? BA ? bmse010124 3 24 ? ? 1 1 ? 1 C50 C 13 84.93 ? ? 1 ? ? ? ? ? CA ? bmse010124 3 25 ? ? 1 1 ? 1 C19 C 13 102.69 ? ? 1 ? ? ? ? ? B2 ? bmse010124 3 26 ? ? 1 1 ? 1 C21 C 13 102.69 ? ? 1 ? ? ? ? ? C2 ? bmse010124 3 27 ? ? 1 1 ? 1 C20 C 13 102.69 ? ? 1 ? ? ? ? ? B6 ? bmse010124 3 28 ? ? 1 1 ? 1 C22 C 13 102.69 ? ? 1 ? ? ? ? ? C6 ? bmse010124 3 29 ? ? 1 1 ? 1 C17 C 13 110.85 ? ? 1 ? ? ? ? ? A2 ? bmse010124 3 30 ? ? 1 1 ? 1 C18 C 13 118.72 ? ? 1 ? ? ? ? ? D2 ? bmse010124 3 31 ? ? 1 1 ? 1 C13 C 13 110.85 ? ? 1 ? ? ? ? ? A6 ? bmse010124 3 32 ? ? 1 1 ? 1 C14 C 13 118.72 ? ? 1 ? ? ? ? ? D6 ? bmse010124 3 33 ? ? 1 1 ? 1 C15 C 13 122.43 ? ? 1 ? ? ? ? ? A5 ? bmse010124 3 34 ? ? 1 1 ? 1 C16 C 13 122.43 ? ? 1 ? ? ? ? ? D5 ? bmse010124 3 35 ? ? 1 1 ? 1 C53 C 13 133.51 ? ? 1 ? ? ? ? ? B4 ? bmse010124 3 36 ? ? 1 1 ? 1 C54 C 13 133.51 ? ? 1 ? ? ? ? ? C4 ? bmse010124 3 37 ? ? 1 1 ? 1 C33 C 13 135.61 ? ? 1 ? ? ? ? ? A1 ? bmse010124 3 38 ? ? 1 1 ? 1 C34 C 13 135.61 ? ? 1 ? ? ? ? ? D1 ? bmse010124 3 39 ? ? 1 1 ? 1 C35 C 13 137.50 ? ? 1 ? ? ? ? ? B1 ? bmse010124 3 40 ? ? 1 1 ? 1 C36 C 13 137.50 ? ? 1 ? ? ? ? ? C1 ? bmse010124 3 41 ? ? 1 1 ? 1 C39 C 13 138.79 ? ? 1 ? ? ? ? ? A4 ? bmse010124 3 42 ? ? 1 1 ? 1 C40 C 13 138.79 ? ? 1 ? ? ? ? ? D4 ? bmse010124 3 43 ? ? 1 1 ? 1 C41 C 13 150.46 ? ? 1 ? ? ? ? ? A3 ? bmse010124 3 44 ? ? 1 1 ? 1 C42 C 13 150.46 ? ? 1 ? ? ? ? ? D3 ? bmse010124 3 45 ? ? 1 1 ? 1 C43 C 13 152.46 ? ? 1 ? ? ? ? ? B3 ? bmse010124 3 46 ? ? 1 1 ? 1 C45 C 13 152.46 ? ? 1 ? ? ? ? ? C3 ? bmse010124 3 47 ? ? 1 1 ? 1 C44 C 13 152.46 ? ? 1 ? ? ? ? ? B5 ? bmse010124 3 48 ? ? 1 1 ? 1 C46 C 13 152.46 ? ? 1 ? ? ? ? ? C5 ? bmse010124 3 49 ? ? 1 1 ? 1 C29 C 13 168.35 ? ? 1 ? ? ? ? ? 4AcC=O ? bmse010124 3 50 ? ? 1 1 ? 1 C30 C 13 168.35 ? ? 1 ? ? ? ? ? 4AcC=O ? bmse010124 3 51 ? ? 1 1 ? 1 C31 C 13 169.24 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010124 3 52 ? ? 1 1 ? 1 C32 C 13 169.24 ? ? 1 ? ? ? ? ? AAcC=O ? bmse010124 3 53 ? ? 1 1 ? 1 C27 C 13 169.87 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010124 3 54 ? ? 1 1 ? 1 C28 C 13 169.87 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010124 3 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 bmse010124 3 1 2 bmse010124 3 1 3 bmse010124 3 1 4 bmse010124 3 1 5 bmse010124 3 1 6 bmse010124 3 stop_ save_