data_bmse010121 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010121 _Entry.Title G_b_S_r_S_b_G _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2009-09-01 _Entry.Last_release_date 2013-04-05 _Entry.Original_release_date 2010-02-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE010121 _Entry.Details ? _Entry.BMRB_internal_directory_name G_b_S_r_S_b_G 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. ? ? bmse010121 2 John Ralph ? ? ? bmse010121 3 Sally Ralph ? ? ? bmse010121 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 bmse010121 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010121 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 126 bmse010121 '1H chemical shifts' 30 bmse010121 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 . . 2010-02-08 2009-05-26 original Author 'Original spectra from USDA' bmse010121 2 . . 2010-12-01 2009-05-26 update BMRB 'Set correct NMR STAR version' bmse010121 3 . . 2011-04-04 2009-05-26 update BMRB 'Added Provenance tag to chem_comp' bmse010121 4 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010121 5 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010121 6 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010121 7 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010121 8 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010121 9 . . 2012-09-13 2009-05-26 update BMRB 'Added PubChem SID 111678000 to database loop' bmse010121 10 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010121 11 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010121 12 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse010121 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010121 _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. ? bmse010121 1 2 John Ralph ? ? ? bmse010121 1 3 Larry Landucci ? L. ? bmse010121 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010121 _Assembly.ID 1 _Assembly.Name G-b-S-r-S-b-G _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 1 $G-b-S-r-S-b-G yes native no no ? ? ? bmse010121 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_G-b-S-r-S-b-G _Entity.Sf_category entity _Entity.Sf_framecode G-b-S-r-S-b-G _Entity.Entry_ID bmse010121 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name G-b-S-r-S-b-G _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 bmse010121 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 bmse010121 _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 . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010121 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 bmse010121 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010121 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 bmse010121 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name G-b-S-r-S-b-G _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3/t25-,26-,35+,36+,37+,38+,39-,40-/m1/s1 _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C42 H50 O16' _Chem_comp.Formula_weight 810.8368 _Chem_comp.Formula_mono_iso_wt_nat 810.3098855586 _Chem_comp.Formula_mono_iso_wt_13C 852.4507887462 _Chem_comp.Formula_mono_iso_wt_15N 810.3098855586 _Chem_comp.Formula_mono_iso_wt_13C_15N 852.4507887462 _Chem_comp.Image_file_name bmse010121.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010121.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details Tetramers _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 synonym bmse010121 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=1/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3 ; INCHI na na bmse010121 1 InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3/t25-,26-,35+,36+,37+,38+,39-,40-/m1/s1 INCHI ALATIS 3.003 bmse010121 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 'Lignin abbreviation' bmse010121 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical ; COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C6C5COC(C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)C5CO6)OC)O)O ; bmse010121 1 Isomeric ; COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2OC)C6C5COC(C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)C5CO6)OC)O)O ; bmse010121 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.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 OMe C ? ? ? ? 81.2975 67.4150 ? ? ? 1 bmse010121 1 C2 OMe C ? ? ? ? 468.7025 312.4975 ? ? ? 2 bmse010121 1 C3 OMe C ? ? ? ? 261.4750 61.4450 ? ? ? 3 bmse010121 1 C4 OMe C ? ? ? ? 170.1100 130.5625 ? ? ? 4 bmse010121 1 C5 OMe C ? ? ? ? 288.5350 318.7800 ? ? ? 5 bmse010121 1 C6 OMe C ? ? ? ? 379.7825 249.5050 ? ? ? 6 bmse010121 1 C7 A6 C ? ? ? ? 155.9350 16.8775 ? ? ? 7 bmse010121 1 C8 D6 C ? ? ? ? 394.1525 363.1650 ? ? ? 8 bmse010121 1 C9 A5 C ? ? ? ? 131.4825 11.6800 ? ? ? 9 bmse010121 1 C10 D5 C ? ? ? ? 418.6150 368.3200 ? ? ? 10 bmse010121 1 C11 A2 C ? ? ? ? 146.9325 59.2325 ? ? ? 11 bmse010121 1 C12 D2 C ? ? ? ? 403.0825 320.7950 ? ? ? 12 bmse010121 1 C13 B2 C ? ? ? ? 260.1975 127.5775 ? ? ? 13 bmse010121 1 C14 B6 C ? ? ? ? 219.0175 140.9575 ? ? ? 14 bmse010121 1 C15 C2 C ? ? ? ? 289.6975 252.6450 ? ? ? 15 bmse010121 1 C16 C6 C ? ? ? ? 330.8575 239.1950 ? ? ? 16 bmse010121 1 C17 AG C ? ? ? ? 179.1125 88.2075 ? ? ? 17 bmse010121 1 C18 DG C ? ? ? ? 370.8525 291.8750 ? ? ? 18 bmse010121 1 C19 BG C ? ? ? ? 298.6275 170.0400 ? ? ? 19 bmse010121 1 C20 CG C ? ? ? ? 251.1950 210.3825 ? ? ? 20 bmse010121 1 C21 A1 C ? ? ? ? 163.6625 40.6550 ? ? ? 21 bmse010121 1 C22 D1 C ? ? ? ? 386.3850 339.4025 ? ? ? 22 bmse010121 1 C23 B1 C ? ? ? ? 243.4700 146.1550 ? ? ? 23 bmse010121 1 C24 C1 C ? ? ? ? 306.3950 234.0375 ? ? ? 24 bmse010121 1 C25 BB C ? ? ? ? 274.9725 177.6575 ? ? ? 25 bmse010121 1 C26 CB C ? ? ? ? 274.9725 202.6575 ? ? ? 26 bmse010121 1 C27 A4 C ? ? ? ? 114.7550 30.2575 ? ? ? 27 bmse010121 1 C28 D4 C ? ? ? ? 435.3100 349.7125 ? ? ? 28 bmse010121 1 C29 A3 C ? ? ? ? 122.4800 54.0350 ? ? ? 29 bmse010121 1 C30 D3 C ? ? ? ? 427.5450 325.9500 ? ? ? 30 bmse010121 1 C31 B3 C ? ? ? ? 252.4725 103.8000 ? ? ? 31 bmse010121 1 C32 B5 C ? ? ? ? 211.2925 117.1800 ? ? ? 32 bmse010121 1 C33 C3 C ? ? ? ? 297.4650 276.4100 ? ? ? 33 bmse010121 1 C34 C5 C ? ? ? ? 338.6225 262.9575 ? ? ? 34 bmse010121 1 C35 AB C ? ? ? ? 195.8400 69.6275 ? ? ? 35 bmse010121 1 C36 DB C ? ? ? ? 354.1575 310.4825 ? ? ? 36 bmse010121 1 C37 AA C ? ? ? ? 188.1150 45.8525 ? ? ? 37 bmse010121 1 C38 DA C ? ? ? ? 361.9225 334.2450 ? ? ? 38 bmse010121 1 C39 BA C ? ? ? ? 251.1950 169.9325 ? ? ? 39 bmse010121 1 C40 CA C ? ? ? ? 298.6275 210.2750 ? ? ? 40 bmse010121 1 C41 B4 C ? ? ? ? 228.0200 98.6025 ? ? ? 41 bmse010121 1 C42 C4 C ? ? ? ? 321.9275 281.5650 ? ? ? 42 bmse010121 1 O43 ? O ? ? ? ? 154.6575 83.0100 ? ? ? 43 bmse010121 1 O44 ? O ? ? ? ? 395.3150 297.0300 ? ? ? 44 bmse010121 1 O45 ? O ? ? ? ? 90.3000 25.0600 ? ? ? 45 bmse010121 1 O46 ? O ? ? ? ? 459.7750 354.8675 ? ? ? 46 bmse010121 1 O47 ? O ? ? ? ? 204.8425 27.2725 ? ? ? 47 bmse010121 1 O48 ? O ? ? ? ? 345.2275 352.8525 ? ? ? 48 bmse010121 1 O49 ? O ? ? ? ? 105.7500 72.6125 ? ? ? 49 bmse010121 1 O50 ? O ? ? ? ? 444.2400 307.3425 ? ? ? 50 bmse010121 1 O51 ? O ? ? ? ? 269.2025 85.2225 ? ? ? 51 bmse010121 1 O52 ? O ? ? ? ? 186.8375 111.9825 ? ? ? 52 bmse010121 1 O53 ? O ? ? ? ? 280.7700 295.0175 ? ? ? 53 bmse010121 1 O54 ? O ? ? ? ? 363.0850 268.1125 ? ? ? 54 bmse010121 1 O55 ? O ? ? ? ? 236.5025 190.1575 ? ? ? 55 bmse010121 1 O56 ? O ? ? ? ? 313.2175 190.1575 ? ? ? 56 bmse010121 1 O57 ? O ? ? ? ? 220.2950 74.8250 ? ? ? 57 bmse010121 1 O58 ? O ? ? ? ? 329.6950 305.3275 ? ? ? 58 bmse010121 1 H60 OMe H ? ? ? ? 78.0749 82.5763 ? ? ? 59 bmse010121 1 H61 OMe H ? ? ? ? 66.1362 64.1924 ? ? ? 60 bmse010121 1 H59 OMe H ? ? ? ? 84.5201 52.2537 ? ? ? 61 bmse010121 1 H63 OMe H ? ? ? ? 471.8987 297.3306 ? ? ? 62 bmse010121 1 H62 OMe H ? ? ? ? 483.8694 315.6936 ? ? ? 63 bmse010121 1 H64 OMe H ? ? ? ? 465.5064 327.6644 ? ? ? 64 bmse010121 1 H67 OMe H ? ? ? ? 246.7339 66.2357 ? ? ? 65 bmse010121 1 H65 OMe H ? ? ? ? 256.6843 46.7039 ? ? ? 66 bmse010121 1 H66 OMe H ? ? ? ? 276.2161 56.6543 ? ? ? 67 bmse010121 1 H68 OMe H ? ? ? ? 181.6294 140.9333 ? ? ? 68 bmse010121 1 H69 OMe H ? ? ? ? 159.7392 142.0819 ? ? ? 69 bmse010121 1 H70 OMe H ? ? ? ? 158.5906 120.1917 ? ? ? 70 bmse010121 1 H71 OMe H ? ? ? ? 303.2683 313.9655 ? ? ? 71 bmse010121 1 H73 OMe H ? ? ? ? 293.3495 333.5133 ? ? ? 72 bmse010121 1 H72 OMe H ? ? ? ? 273.8017 323.5945 ? ? ? 73 bmse010121 1 H76 OMe H ? ? ? ? 368.2463 239.1529 ? ? ? 74 bmse010121 1 H75 OMe H ? ? ? ? 390.1346 237.9688 ? ? ? 75 bmse010121 1 H74 OMe H ? ? ? ? 391.3187 259.8571 ? ? ? 76 bmse010121 1 H77 ? H ? ? ? ? 166.3061 5.3584 ? ? ? 77 bmse010121 1 H78 ? H ? ? ? ? 383.8013 374.7020 ? ? ? 78 bmse010121 1 H79 ? H ? ? ? ? 126.6928 -3.0614 ? ? ? 79 bmse010121 1 H80 ? H ? ? ? ? 423.4306 383.0529 ? ? ? 80 bmse010121 1 H81 A2 H ? ? ? ? 151.7217 73.9741 ? ? ? 81 bmse010121 1 H82 D2 H ? ? ? ? 398.2674 306.0619 ? ? ? 82 bmse010121 1 H83 B2 H ? ? ? ? 275.3587 130.8004 ? ? ? 83 bmse010121 1 H84 B6 H ? ? ? ? 208.6458 152.4761 ? ? ? 84 bmse010121 1 H85 C2 H ? ? ? ? 274.5307 249.4484 ? ? ? 85 bmse010121 1 H86 C6 H ? ? ? ? 341.2099 227.6590 ? ? ? 86 bmse010121 1 H87 ? H ? ? ? ? 192.2576 96.4206 ? ? ? 87 bmse010121 1 H88 AG2 H ? ? ? ? 173.3066 102.5790 ? ? ? 88 bmse010121 1 H89 ? H ? ? ? ? 357.6934 283.6844 ? ? ? 89 bmse010121 1 H90 DG2 H ? ? ? ? 376.6337 277.4935 ? ? ? 90 bmse010121 1 H91 ? H ? ? ? ? 292.3519 155.8673 ? ? ? 91 bmse010121 1 H92 ? H ? ? ? ? 312.0621 162.3094 ? ? ? 92 bmse010121 1 H93 ? H ? ? ? ? 257.4989 224.5427 ? ? ? 93 bmse010121 1 H94 ? H ? ? ? ? 237.7712 218.1319 ? ? ? 94 bmse010121 1 H95 ? H ? ? ? ? 274.9926 162.1575 ? ? ? 95 bmse010121 1 H96 ? H ? ? ? ? 274.9926 218.1575 ? ? ? 96 bmse010121 1 H97 ? H ? ? ? ? 206.2114 58.1086 ? ? ? 97 bmse010121 1 H98 ? H ? ? ? ? 349.3419 295.7496 ? ? ? 98 bmse010121 1 H99 AA H ? ? ? ? 203.2764 49.0747 ? ? ? 99 bmse010121 1 H100 DA H ? ? ? ? 346.7557 331.0485 ? ? ? 100 bmse010121 1 H101 BA H ? ? ? ? 235.8858 167.5080 ? ? ? 101 bmse010121 1 H102 CA H ? ? ? ? 313.9398 212.6796 ? ? ? 102 bmse010121 1 H103 ? H ? ? ? ? 144.2862 94.5290 ? ? ? 103 bmse010121 1 H104 ? H ? ? ? ? 405.6664 285.4931 ? ? ? 104 bmse010121 1 H105 ? H ? ? ? ? 79.9287 36.5790 ? ? ? 105 bmse010121 1 H106 ? H ? ? ? ? 470.1261 343.3304 ? ? ? 106 bmse010121 1 H107 ? H ? ? ? ? 200.0518 12.5314 ? ? ? 107 bmse010121 1 H108 ? H ? ? ? ? 350.0432 367.5854 ? ? ? 108 bmse010121 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 bmse010121 1 C2 C2 BMRB bmse010121 1 C3 C3 BMRB bmse010121 1 C4 C4 BMRB bmse010121 1 C5 C5 BMRB bmse010121 1 C6 C6 BMRB bmse010121 1 C7 C7 BMRB bmse010121 1 C8 C8 BMRB bmse010121 1 C9 C9 BMRB bmse010121 1 C10 C10 BMRB bmse010121 1 C11 C11 BMRB bmse010121 1 C12 C12 BMRB bmse010121 1 C13 C13 BMRB bmse010121 1 C14 C14 BMRB bmse010121 1 C15 C15 BMRB bmse010121 1 C16 C16 BMRB bmse010121 1 C17 C17 BMRB bmse010121 1 C18 C18 BMRB bmse010121 1 C19 C19 BMRB bmse010121 1 C20 C20 BMRB bmse010121 1 C21 C21 BMRB bmse010121 1 C22 C22 BMRB bmse010121 1 C23 C23 BMRB bmse010121 1 C24 C24 BMRB bmse010121 1 C25 C25 BMRB bmse010121 1 C26 C26 BMRB bmse010121 1 C27 C27 BMRB bmse010121 1 C28 C28 BMRB bmse010121 1 C29 C29 BMRB bmse010121 1 C30 C30 BMRB bmse010121 1 C31 C31 BMRB bmse010121 1 C32 C32 BMRB bmse010121 1 C33 C33 BMRB bmse010121 1 C34 C34 BMRB bmse010121 1 C35 C35 BMRB bmse010121 1 C36 C36 BMRB bmse010121 1 C37 C37 BMRB bmse010121 1 C38 C38 BMRB bmse010121 1 C39 C39 BMRB bmse010121 1 C40 C40 BMRB bmse010121 1 C41 C41 BMRB bmse010121 1 C42 C42 BMRB bmse010121 1 O43 O43 BMRB bmse010121 1 O44 O44 BMRB bmse010121 1 O45 O45 BMRB bmse010121 1 O46 O46 BMRB bmse010121 1 O47 O47 BMRB bmse010121 1 O48 O48 BMRB bmse010121 1 O49 O49 BMRB bmse010121 1 O50 O50 BMRB bmse010121 1 O51 O51 BMRB bmse010121 1 O52 O52 BMRB bmse010121 1 O53 O53 BMRB bmse010121 1 O54 O54 BMRB bmse010121 1 O55 O55 BMRB bmse010121 1 O56 O56 BMRB bmse010121 1 O57 O57 BMRB bmse010121 1 O58 O58 BMRB bmse010121 1 H60 H59 BMRB bmse010121 1 H61 H60 BMRB bmse010121 1 H59 H61 BMRB bmse010121 1 H63 H62 BMRB bmse010121 1 H62 H63 BMRB bmse010121 1 H64 H64 BMRB bmse010121 1 H67 H65 BMRB bmse010121 1 H65 H66 BMRB bmse010121 1 H66 H67 BMRB bmse010121 1 H68 H68 BMRB bmse010121 1 H69 H69 BMRB bmse010121 1 H70 H70 BMRB bmse010121 1 H71 H71 BMRB bmse010121 1 H73 H72 BMRB bmse010121 1 H72 H73 BMRB bmse010121 1 H76 H74 BMRB bmse010121 1 H75 H75 BMRB bmse010121 1 H74 H76 BMRB bmse010121 1 H77 H77 BMRB bmse010121 1 H78 H78 BMRB bmse010121 1 H79 H79 BMRB bmse010121 1 H80 H80 BMRB bmse010121 1 H81 H81 BMRB bmse010121 1 H82 H82 BMRB bmse010121 1 H83 H83 BMRB bmse010121 1 H84 H84 BMRB bmse010121 1 H85 H85 BMRB bmse010121 1 H86 H86 BMRB bmse010121 1 H87 H87 BMRB bmse010121 1 H88 H88 BMRB bmse010121 1 H89 H89 BMRB bmse010121 1 H90 H90 BMRB bmse010121 1 H91 H91 BMRB bmse010121 1 H92 H92 BMRB bmse010121 1 H93 H93 BMRB bmse010121 1 H94 H94 BMRB bmse010121 1 H95 H95 BMRB bmse010121 1 H96 H96 BMRB bmse010121 1 H97 H97 BMRB bmse010121 1 H98 H98 BMRB bmse010121 1 H99 H99 BMRB bmse010121 1 H100 H100 BMRB bmse010121 1 H101 H101 BMRB bmse010121 1 H102 H102 BMRB bmse010121 1 H103 H103 BMRB bmse010121 1 H104 H104 BMRB bmse010121 1 H105 H105 BMRB bmse010121 1 H106 H106 BMRB bmse010121 1 H107 H107 BMRB bmse010121 1 H108 H108 BMRB bmse010121 1 C1 C1 ALATIS bmse010121 1 C2 C2 ALATIS bmse010121 1 C3 C3 ALATIS bmse010121 1 C4 C4 ALATIS bmse010121 1 C5 C5 ALATIS bmse010121 1 C6 C6 ALATIS bmse010121 1 C7 C7 ALATIS bmse010121 1 C8 C8 ALATIS bmse010121 1 C9 C9 ALATIS bmse010121 1 C10 C10 ALATIS bmse010121 1 C11 C11 ALATIS bmse010121 1 C12 C12 ALATIS bmse010121 1 C13 C13 ALATIS bmse010121 1 C14 C14 ALATIS bmse010121 1 C15 C15 ALATIS bmse010121 1 C16 C16 ALATIS bmse010121 1 C17 C17 ALATIS bmse010121 1 C18 C18 ALATIS bmse010121 1 C19 C19 ALATIS bmse010121 1 C20 C20 ALATIS bmse010121 1 C21 C21 ALATIS bmse010121 1 C22 C22 ALATIS bmse010121 1 C23 C23 ALATIS bmse010121 1 C24 C24 ALATIS bmse010121 1 C25 C25 ALATIS bmse010121 1 C26 C26 ALATIS bmse010121 1 C27 C27 ALATIS bmse010121 1 C28 C28 ALATIS bmse010121 1 C29 C29 ALATIS bmse010121 1 C30 C30 ALATIS bmse010121 1 C31 C31 ALATIS bmse010121 1 C32 C32 ALATIS bmse010121 1 C33 C33 ALATIS bmse010121 1 C34 C34 ALATIS bmse010121 1 C35 C35 ALATIS bmse010121 1 C36 C36 ALATIS bmse010121 1 C37 C37 ALATIS bmse010121 1 C38 C38 ALATIS bmse010121 1 C39 C39 ALATIS bmse010121 1 C40 C40 ALATIS bmse010121 1 C41 C41 ALATIS bmse010121 1 C42 C42 ALATIS bmse010121 1 O43 O43 ALATIS bmse010121 1 O44 O44 ALATIS bmse010121 1 O45 O45 ALATIS bmse010121 1 O46 O46 ALATIS bmse010121 1 O47 O47 ALATIS bmse010121 1 O48 O48 ALATIS bmse010121 1 O49 O49 ALATIS bmse010121 1 O50 O50 ALATIS bmse010121 1 O51 O51 ALATIS bmse010121 1 O52 O52 ALATIS bmse010121 1 O53 O53 ALATIS bmse010121 1 O54 O54 ALATIS bmse010121 1 O55 O55 ALATIS bmse010121 1 O56 O56 ALATIS bmse010121 1 O57 O57 ALATIS bmse010121 1 O58 O58 ALATIS bmse010121 1 H60 H60 ALATIS bmse010121 1 H61 H61 ALATIS bmse010121 1 H59 H59 ALATIS bmse010121 1 H63 H63 ALATIS bmse010121 1 H62 H62 ALATIS bmse010121 1 H64 H64 ALATIS bmse010121 1 H67 H67 ALATIS bmse010121 1 H65 H65 ALATIS bmse010121 1 H66 H66 ALATIS bmse010121 1 H68 H68 ALATIS bmse010121 1 H69 H69 ALATIS bmse010121 1 H70 H70 ALATIS bmse010121 1 H71 H71 ALATIS bmse010121 1 H73 H73 ALATIS bmse010121 1 H72 H72 ALATIS bmse010121 1 H76 H76 ALATIS bmse010121 1 H75 H75 ALATIS bmse010121 1 H74 H74 ALATIS bmse010121 1 H77 H77 ALATIS bmse010121 1 H78 H78 ALATIS bmse010121 1 H79 H79 ALATIS bmse010121 1 H80 H80 ALATIS bmse010121 1 H81 H81 ALATIS bmse010121 1 H82 H82 ALATIS bmse010121 1 H83 H83 ALATIS bmse010121 1 H84 H84 ALATIS bmse010121 1 H85 H85 ALATIS bmse010121 1 H86 H86 ALATIS bmse010121 1 H87 H87 ALATIS bmse010121 1 H88 H88 ALATIS bmse010121 1 H89 H89 ALATIS bmse010121 1 H90 H90 ALATIS bmse010121 1 H91 H91 ALATIS bmse010121 1 H92 H92 ALATIS bmse010121 1 H93 H93 ALATIS bmse010121 1 H94 H94 ALATIS bmse010121 1 H95 H95 ALATIS bmse010121 1 H96 H96 ALATIS bmse010121 1 H97 H97 ALATIS bmse010121 1 H98 H98 ALATIS bmse010121 1 H99 H99 ALATIS bmse010121 1 H100 H100 ALATIS bmse010121 1 H101 H101 ALATIS bmse010121 1 H102 H102 ALATIS bmse010121 1 H103 H103 ALATIS bmse010121 1 H104 H104 ALATIS bmse010121 1 H105 H105 ALATIS bmse010121 1 H106 H106 ALATIS bmse010121 1 H107 H107 ALATIS bmse010121 1 H108 H108 ALATIS bmse010121 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 O49 ? bmse010121 1 2 covalent SING C2 O50 ? bmse010121 1 3 covalent SING C3 O51 ? bmse010121 1 4 covalent SING C4 O52 ? bmse010121 1 5 covalent SING C5 O53 ? bmse010121 1 6 covalent SING C6 O54 ? bmse010121 1 7 covalent DOUB C7 C9 ? bmse010121 1 8 covalent SING C7 C21 ? bmse010121 1 9 covalent DOUB C8 C10 ? bmse010121 1 10 covalent SING C8 C22 ? bmse010121 1 11 covalent SING C9 C27 ? bmse010121 1 12 covalent SING C10 C28 ? bmse010121 1 13 covalent DOUB C11 C21 ? bmse010121 1 14 covalent SING C11 C29 ? bmse010121 1 15 covalent DOUB C12 C22 ? bmse010121 1 16 covalent SING C12 C30 ? bmse010121 1 17 covalent DOUB C13 C23 ? bmse010121 1 18 covalent SING C13 C31 ? bmse010121 1 19 covalent SING C14 C23 ? bmse010121 1 20 covalent DOUB C14 C32 ? bmse010121 1 21 covalent DOUB C15 C24 ? bmse010121 1 22 covalent SING C15 C33 ? bmse010121 1 23 covalent SING C16 C24 ? bmse010121 1 24 covalent DOUB C16 C34 ? bmse010121 1 25 covalent SING C17 C35 ? bmse010121 1 26 covalent SING C17 O43 ? bmse010121 1 27 covalent SING C18 C36 ? bmse010121 1 28 covalent SING C18 O44 ? bmse010121 1 29 covalent SING C19 C25 ? bmse010121 1 30 covalent SING C19 O56 ? bmse010121 1 31 covalent SING C20 C26 ? bmse010121 1 32 covalent SING C20 O55 ? bmse010121 1 33 covalent SING C21 C37 ? bmse010121 1 34 covalent SING C22 C38 ? bmse010121 1 35 covalent SING C23 C39 ? bmse010121 1 36 covalent SING C24 C40 ? bmse010121 1 37 covalent SING C25 C26 ? bmse010121 1 38 covalent SING C25 C39 ? bmse010121 1 39 covalent SING C26 C40 ? bmse010121 1 40 covalent DOUB C27 C29 ? bmse010121 1 41 covalent SING C27 O45 ? bmse010121 1 42 covalent DOUB C28 C30 ? bmse010121 1 43 covalent SING C28 O46 ? bmse010121 1 44 covalent SING C29 O49 ? bmse010121 1 45 covalent SING C30 O50 ? bmse010121 1 46 covalent DOUB C31 C41 ? bmse010121 1 47 covalent SING C31 O51 ? bmse010121 1 48 covalent SING C32 C41 ? bmse010121 1 49 covalent SING C32 O52 ? bmse010121 1 50 covalent DOUB C33 C42 ? bmse010121 1 51 covalent SING C33 O53 ? bmse010121 1 52 covalent SING C34 C42 ? bmse010121 1 53 covalent SING C34 O54 ? bmse010121 1 54 covalent SING C35 C37 ? bmse010121 1 55 covalent SING C35 O57 ? bmse010121 1 56 covalent SING C36 C38 ? bmse010121 1 57 covalent SING C36 O58 ? bmse010121 1 58 covalent SING C37 O47 ? bmse010121 1 59 covalent SING C38 O48 ? bmse010121 1 60 covalent SING C39 O55 ? bmse010121 1 61 covalent SING C40 O56 ? bmse010121 1 62 covalent SING C41 O57 ? bmse010121 1 63 covalent SING C42 O58 ? bmse010121 1 64 covalent SING C1 H60 ? bmse010121 1 65 covalent SING C1 H61 ? bmse010121 1 66 covalent SING C1 H59 ? bmse010121 1 67 covalent SING C2 H63 ? bmse010121 1 68 covalent SING C2 H62 ? bmse010121 1 69 covalent SING C2 H64 ? bmse010121 1 70 covalent SING C3 H67 ? bmse010121 1 71 covalent SING C3 H65 ? bmse010121 1 72 covalent SING C3 H66 ? bmse010121 1 73 covalent SING C4 H68 ? bmse010121 1 74 covalent SING C4 H69 ? bmse010121 1 75 covalent SING C4 H70 ? bmse010121 1 76 covalent SING C5 H71 ? bmse010121 1 77 covalent SING C5 H73 ? bmse010121 1 78 covalent SING C5 H72 ? bmse010121 1 79 covalent SING C6 H76 ? bmse010121 1 80 covalent SING C6 H75 ? bmse010121 1 81 covalent SING C6 H74 ? bmse010121 1 82 covalent SING C7 H77 ? bmse010121 1 83 covalent SING C8 H78 ? bmse010121 1 84 covalent SING C9 H79 ? bmse010121 1 85 covalent SING C10 H80 ? bmse010121 1 86 covalent SING C11 H81 ? bmse010121 1 87 covalent SING C12 H82 ? bmse010121 1 88 covalent SING C13 H83 ? bmse010121 1 89 covalent SING C14 H84 ? bmse010121 1 90 covalent SING C15 H85 ? bmse010121 1 91 covalent SING C16 H86 ? bmse010121 1 92 covalent SING C17 H87 ? bmse010121 1 93 covalent SING C17 H88 ? bmse010121 1 94 covalent SING C18 H89 ? bmse010121 1 95 covalent SING C18 H90 ? bmse010121 1 96 covalent SING C19 H91 ? bmse010121 1 97 covalent SING C19 H92 ? bmse010121 1 98 covalent SING C20 H93 ? bmse010121 1 99 covalent SING C20 H94 ? bmse010121 1 100 covalent SING C25 H95 ? bmse010121 1 101 covalent SING C26 H96 ? bmse010121 1 102 covalent SING C35 H97 ? bmse010121 1 103 covalent SING C36 H98 ? bmse010121 1 104 covalent SING C37 H99 ? bmse010121 1 105 covalent SING C38 H100 ? bmse010121 1 106 covalent SING C39 H101 ? bmse010121 1 107 covalent SING C40 H102 ? bmse010121 1 108 covalent SING O43 H103 ? bmse010121 1 109 covalent SING O44 H104 ? bmse010121 1 110 covalent SING O45 H105 ? bmse010121 1 111 covalent SING O46 H106 ? bmse010121 1 112 covalent SING O47 H107 ? bmse010121 1 113 covalent SING O48 H108 ? bmse010121 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 111678000 sid ? G-b-S-r-S-b-G ? 'matching entry' ? bmse010121 1 yes USDA_NMR_database 194 'Compound Number' ? G-b-S-r-S-b-G ? 'matching entry' ? bmse010121 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 bmse010121 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010121 _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 'natural abundance' 1 $G-b-S-r-S-b-G ? Solute 16 ? ? mg/ml ? 'Susana Luque' G-b-S-r-S-b-G n/a bmse010121 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010121 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010121 _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 'natural abundance' 1 $G-b-S-r-S-b-G ? Solute 16 ? ? mg/ml ? 'Susana Luque' G-b-S-r-S-b-G n/a bmse010121 2 2 acetone '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010121 2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010121 _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 'natural abundance' 1 $G-b-S-r-S-b-G ? Solute 16 ? ? mg/ml ? 'Susana Luque' G-b-S-r-S-b-G n/a bmse010121 3 2 DMSO '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010121 3 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 bmse010121 _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 bmse010121 1 temperature 297 ? K bmse010121 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010121 _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 ? ? bmse010121 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010121 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010121 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model WM _NMR_spectrometer.Field_strength 250 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010121 _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 ? ? bmse010121 1 2 '1D 1H' no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010121 1 3 '1D 13C' no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010121 1 4 '1D 13C' no ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010121 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse010121 _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 ? ? ? bmse010121 1 C 13 CDCl3 'solvent carbon' ppm 77.00 internal direct ? ? ? ? bmse010121 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse010121 _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 ? ? ? bmse010121 2 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010121 2 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse010121 _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 ? ? ? bmse010121 3 C 13 DMSO-d6 'solvent methyl carbon' ppm 39.50 internal direct ? ? ? ? bmse010121 3 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_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 bmse010121 _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 bmse010121 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 ? ? bmse010121 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 C25 C 13 54.48 ? ? 1 ? ? ? ? ? BB ? bmse010121 1 2 ? ? 1 1 ? 1 C26 C 13 54.48 ? ? 1 ? ? ? ? ? CB ? bmse010121 1 3 ? ? 1 1 ? 1 C1 C 13 56.00 ? ? 4 ? ? ? ? ? OMe ? bmse010121 1 4 ? ? 1 1 ? 1 C2 C 13 56.00 ? ? 4 ? ? ? ? ? OMe ? bmse010121 1 5 ? ? 1 1 ? 1 C3 C 13 56.27 ? ? 4 ? ? ? ? ? OMe ? bmse010121 1 6 ? ? 1 1 ? 1 C4 C 13 56.27 ? ? 4 ? ? ? ? ? OMe ? bmse010121 1 7 ? ? 1 1 ? 1 C5 C 13 56.27 ? ? 4 ? ? ? ? ? OMe ? bmse010121 1 8 ? ? 1 1 ? 1 C6 C 13 56.27 ? ? 4 ? ? ? ? ? OMe ? bmse010121 1 9 ? ? 1 1 ? 1 C17 C 13 60.56 ? ? 1 ? ? ? ? ? AG ? bmse010121 1 10 ? ? 1 1 ? 1 C18 C 13 60.56 ? ? 1 ? ? ? ? ? DG ? bmse010121 1 11 ? ? 1 1 ? 1 C19 C 13 72.01 ? ? 1 ? ? ? ? ? BG ? bmse010121 1 12 ? ? 1 1 ? 1 C20 C 13 72.01 ? ? 1 ? ? ? ? ? CG ? bmse010121 1 13 ? ? 1 1 ? 1 C37 C 13 72.55 ? ? 1 ? ? ? ? ? AA ? bmse010121 1 14 ? ? 1 1 ? 1 C38 C 13 72.55 ? ? 1 ? ? ? ? ? DA ? bmse010121 1 15 ? ? 1 1 ? 1 C39 C 13 85.86 ? ? 1 ? ? ? ? ? BA ? bmse010121 1 16 ? ? 1 1 ? 1 C40 C 13 85.86 ? ? 1 ? ? ? ? ? CA ? bmse010121 1 17 ? ? 1 1 ? 1 C35 C 13 87.08 ? ? 1 ? ? ? ? ? AB ? bmse010121 1 18 ? ? 1 1 ? 1 C36 C 13 87.08 ? ? 1 ? ? ? ? ? DB ? bmse010121 1 19 ? ? 1 1 ? 1 C13 C 13 102.82 ? ? 1 ? ? ? ? ? B2 ? bmse010121 1 20 ? ? 1 1 ? 1 C15 C 13 102.82 ? ? 1 ? ? ? ? ? C2 ? bmse010121 1 21 ? ? 1 1 ? 1 C14 C 13 102.82 ? ? 1 ? ? ? ? ? B6 ? bmse010121 1 22 ? ? 1 1 ? 1 C16 C 13 102.82 ? ? 1 ? ? ? ? ? C6 ? bmse010121 1 23 ? ? 1 1 ? 1 C11 C 13 108.45 ? ? 1 ? ? ? ? ? A2 ? bmse010121 1 24 ? ? 1 1 ? 1 C12 C 13 108.45 ? ? 1 ? ? ? ? ? D2 ? bmse010121 1 25 ? ? 1 1 ? 1 C9 C 13 114.19 ? ? 1 ? ? ? ? ? A5 ? bmse010121 1 26 ? ? 1 1 ? 1 C10 C 13 114.19 ? ? 1 ? ? ? ? ? D5 ? bmse010121 1 27 ? ? 1 1 ? 1 C7 C 13 118.75 ? ? 1 ? ? ? ? ? A6 ? bmse010121 1 28 ? ? 1 1 ? 1 C8 C 13 118.75 ? ? 1 ? ? ? ? ? D6 ? bmse010121 1 29 ? ? 1 1 ? 1 C21 C 13 131.31 ? ? 1 ? ? ? ? ? A1 ? bmse010121 1 30 ? ? 1 1 ? 1 C22 C 13 131.31 ? ? 1 ? ? ? ? ? D1 ? bmse010121 1 31 ? ? 1 1 ? 1 C23 C 13 134.41 ? ? 1 ? ? ? ? ? B1 ? bmse010121 1 32 ? ? 1 1 ? 1 C24 C 13 134.41 ? ? 1 ? ? ? ? ? C1 ? bmse010121 1 33 ? ? 1 1 ? 1 C41 C 13 137.63 ? ? 1 ? ? ? ? ? B4 ? bmse010121 1 34 ? ? 1 1 ? 1 C42 C 13 137.63 ? ? 1 ? ? ? ? ? C4 ? bmse010121 1 35 ? ? 1 1 ? 1 C27 C 13 144.89 ? ? 1 ? ? ? ? ? A4 ? bmse010121 1 36 ? ? 1 1 ? 1 C28 C 13 144.89 ? ? 1 ? ? ? ? ? D4 ? bmse010121 1 37 ? ? 1 1 ? 1 C29 C 13 146.64 ? ? 1 ? ? ? ? ? A3 ? bmse010121 1 38 ? ? 1 1 ? 1 C30 C 13 146.64 ? ? 1 ? ? ? ? ? D3 ? bmse010121 1 39 ? ? 1 1 ? 1 C31 C 13 153.49 ? ? 1 ? ? ? ? ? B3 ? bmse010121 1 40 ? ? 1 1 ? 1 C33 C 13 153.49 ? ? 1 ? ? ? ? ? C3 ? bmse010121 1 41 ? ? 1 1 ? 1 C32 C 13 153.49 ? ? 1 ? ? ? ? ? B5 ? bmse010121 1 42 ? ? 1 1 ? 1 C34 C 13 153.49 ? ? 1 ? ? ? ? ? C5 ? bmse010121 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 3 bmse010121 1 1 4 bmse010121 1 1 5 bmse010121 1 1 6 bmse010121 1 1 7 bmse010121 1 1 8 bmse010121 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_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 bmse010121 _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 bmse010121 2 3 '1D 13C' 2 $sample_2 bmse010121 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 ? ? bmse010121 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 C25 C 13 55.37 ? ? 1 ? ? ? ? ? BB ? bmse010121 2 2 ? ? 1 1 ? 1 C26 C 13 55.37 ? ? 1 ? ? ? ? ? CB ? bmse010121 2 3 ? ? 1 1 ? 1 C1 C 13 56.26 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 4 ? ? 1 1 ? 1 C2 C 13 56.26 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 5 ? ? 1 1 ? 1 C3 C 13 56.62 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 6 ? ? 1 1 ? 1 C4 C 13 56.62 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 7 ? ? 1 1 ? 1 C5 C 13 56.62 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 8 ? ? 1 1 ? 1 C6 C 13 56.62 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 9 ? ? 1 1 ? 1 C17 C 13 60.97 ? ? 1 ? ? ? ? ? AG ? bmse010121 2 10 ? ? 1 1 ? 1 C18 C 13 60.97 ? ? 1 ? ? ? ? ? DG ? bmse010121 2 11 ? ? 1 1 ? 1 C19 C 13 72.64 ? ? 1 ? ? ? ? ? BG ? bmse010121 2 12 ? ? 1 1 ? 1 C20 C 13 72.64 ? ? 1 ? ? ? ? ? CG ? bmse010121 2 13 ? ? 1 1 ? 1 C37 C 13 73.38 ? ? 1 ? ? ? ? ? AA ? bmse010121 2 14 ? ? 1 1 ? 1 C38 C 13 73.38 ? ? 1 ? ? ? ? ? DA ? bmse010121 2 15 ? ? 1 1 ? 1 C39 C 13 86.53 ? ? 1 ? ? ? ? ? BA ? bmse010121 2 16 ? ? 1 1 ? 1 C40 C 13 86.53 ? ? 1 ? ? ? ? ? CA ? bmse010121 2 17 ? ? 1 1 ? 1 C35 C 13 87.84 ? ? 1 ? ? ? ? ? AB ? bmse010121 2 18 ? ? 1 1 ? 1 C36 C 13 87.84 ? ? 1 ? ? ? ? ? DB ? bmse010121 2 19 ? ? 1 1 ? 1 C13 C 13 104.12 ? ? 1 ? ? ? ? ? B2 ? bmse010121 2 20 ? ? 1 1 ? 1 C15 C 13 104.12 ? ? 1 ? ? ? ? ? C2 ? bmse010121 2 21 ? ? 1 1 ? 1 C14 C 13 104.12 ? ? 1 ? ? ? ? ? B6 ? bmse010121 2 22 ? ? 1 1 ? 1 C16 C 13 104.12 ? ? 1 ? ? ? ? ? C6 ? bmse010121 2 23 ? ? 1 1 ? 1 C11 C 13 110.93 ? ? 1 ? ? ? ? ? A2 ? bmse010121 2 24 ? ? 1 1 ? 1 C12 C 13 110.93 ? ? 1 ? ? ? ? ? D2 ? bmse010121 2 25 ? ? 1 1 ? 1 C9 C 13 115.19 ? ? 1 ? ? ? ? ? A5 ? bmse010121 2 26 ? ? 1 1 ? 1 C10 C 13 115.19 ? ? 1 ? ? ? ? ? D5 ? bmse010121 2 27 ? ? 1 1 ? 1 C7 C 13 120.05 ? ? 1 ? ? ? ? ? A6 ? bmse010121 2 28 ? ? 1 1 ? 1 C8 C 13 120.05 ? ? 1 ? ? ? ? ? D6 ? bmse010121 2 29 ? ? 1 1 ? 1 C21 C 13 133.77 ? ? 1 ? ? ? ? ? A1 ? bmse010121 2 30 ? ? 1 1 ? 1 C22 C 13 133.77 ? ? 1 ? ? ? ? ? D1 ? bmse010121 2 31 ? ? 1 1 ? 1 C23 C 13 135.74 ? ? 1 ? ? ? ? ? B1 ? bmse010121 2 32 ? ? 1 1 ? 1 C24 C 13 135.74 ? ? 1 ? ? ? ? ? C1 ? bmse010121 2 33 ? ? 1 1 ? 1 C41 C 13 139.00 ? ? 1 ? ? ? ? ? B4 ? bmse010121 2 34 ? ? 1 1 ? 1 C42 C 13 139.00 ? ? 1 ? ? ? ? ? C4 ? bmse010121 2 35 ? ? 1 1 ? 1 C27 C 13 146.45 ? ? 1 ? ? ? ? ? A4 ? bmse010121 2 36 ? ? 1 1 ? 1 C28 C 13 146.45 ? ? 1 ? ? ? ? ? D4 ? bmse010121 2 37 ? ? 1 1 ? 1 C29 C 13 147.96 ? ? 1 ? ? ? ? ? A3 ? bmse010121 2 38 ? ? 1 1 ? 1 C30 C 13 147.96 ? ? 1 ? ? ? ? ? D3 ? bmse010121 2 39 ? ? 1 1 ? 1 C31 C 13 154.20 ? ? 1 ? ? ? ? ? B3 ? bmse010121 2 40 ? ? 1 1 ? 1 C33 C 13 154.20 ? ? 1 ? ? ? ? ? C3 ? bmse010121 2 41 ? ? 1 1 ? 1 C32 C 13 154.20 ? ? 1 ? ? ? ? ? B5 ? bmse010121 2 42 ? ? 1 1 ? 1 C34 C 13 154.20 ? ? 1 ? ? ? ? ? C5 ? bmse010121 2 43 ? ? 1 1 ? 1 H60 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 44 ? ? 1 1 ? 1 H61 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 45 ? ? 1 1 ? 1 H59 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 46 ? ? 1 1 ? 1 H63 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 47 ? ? 1 1 ? 1 H62 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 48 ? ? 1 1 ? 1 H64 H 1 3.83 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 49 ? ? 1 1 ? 1 H67 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 50 ? ? 1 1 ? 1 H65 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 51 ? ? 1 1 ? 1 H66 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 52 ? ? 1 1 ? 1 H68 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 53 ? ? 1 1 ? 1 H69 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 54 ? ? 1 1 ? 1 H70 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 55 ? ? 1 1 ? 1 H71 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 56 ? ? 1 1 ? 1 H73 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 57 ? ? 1 1 ? 1 H72 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 58 ? ? 1 1 ? 1 H76 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 59 ? ? 1 1 ? 1 H75 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 60 ? ? 1 1 ? 1 H74 H 1 3.87 ? ? 4 ? ? ? ? ? OMe ? bmse010121 2 61 ? ? 1 1 ? 1 H88 H 1 3.71 ? ? 1 ? ? ? ? ? AG2 ? bmse010121 2 62 ? ? 1 1 ? 1 H90 H 1 3.71 ? ? 1 ? ? ? ? ? DG2 ? bmse010121 2 63 ? ? 1 1 ? 1 H99 H 1 4.98 ? ? 1 ? ? ? ? ? AA ? bmse010121 2 64 ? ? 1 1 ? 1 H100 H 1 4.98 ? ? 1 ? ? ? ? ? DA ? bmse010121 2 65 ? ? 1 1 ? 1 H101 H 1 4.75 ? ? 1 ? ? ? ? ? BA ? bmse010121 2 66 ? ? 1 1 ? 1 H102 H 1 4.75 ? ? 1 ? ? ? ? ? CA ? bmse010121 2 67 ? ? 1 1 ? 1 H83 H 1 6.77 ? ? 1 ? ? ? ? ? B2 ? bmse010121 2 68 ? ? 1 1 ? 1 H84 H 1 6.77 ? ? 1 ? ? ? ? ? B6 ? bmse010121 2 69 ? ? 1 1 ? 1 H85 H 1 6.77 ? ? 1 ? ? ? ? ? C2 ? bmse010121 2 70 ? ? 1 1 ? 1 H86 H 1 6.77 ? ? 1 ? ? ? ? ? C6 ? bmse010121 2 71 ? ? 1 1 ? 1 H81 H 1 7.04 ? ? 1 ? ? ? ? ? A2 ? bmse010121 2 72 ? ? 1 1 ? 1 H82 H 1 7.04 ? ? 1 ? ? ? ? ? D2 ? bmse010121 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 3 bmse010121 2 1 4 bmse010121 2 1 5 bmse010121 2 1 6 bmse010121 2 1 7 bmse010121 2 1 8 bmse010121 2 2 43 bmse010121 2 2 44 bmse010121 2 2 45 bmse010121 2 2 46 bmse010121 2 2 47 bmse010121 2 2 48 bmse010121 2 2 49 bmse010121 2 2 50 bmse010121 2 2 51 bmse010121 2 2 52 bmse010121 2 2 53 bmse010121 2 2 54 bmse010121 2 2 55 bmse010121 2 2 56 bmse010121 2 2 57 bmse010121 2 2 58 bmse010121 2 2 59 bmse010121 2 2 60 bmse010121 2 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_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 bmse010121 _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 bmse010121 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 ? ? bmse010121 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 C25 C 13 53.56 ? ? 1 ? ? ? ? ? BB ? bmse010121 3 2 ? ? 1 1 ? 1 C26 C 13 53.56 ? ? 1 ? ? ? ? ? CB ? bmse010121 3 3 ? ? 1 1 ? 1 C1 C 13 55.41 ? ? 4 ? ? ? ? ? OMe ? bmse010121 3 4 ? ? 1 1 ? 1 C2 C 13 55.41 ? ? 4 ? ? ? ? ? OMe ? bmse010121 3 5 ? ? 1 1 ? 1 C3 C 13 55.89 ? ? 4 ? ? ? ? ? OMe ? bmse010121 3 6 ? ? 1 1 ? 1 C4 C 13 55.89 ? ? 4 ? ? ? ? ? OMe ? bmse010121 3 7 ? ? 1 1 ? 1 C5 C 13 55.89 ? ? 4 ? ? ? ? ? OMe ? bmse010121 3 8 ? ? 1 1 ? 1 C6 C 13 55.89 ? ? 4 ? ? ? ? ? OMe ? bmse010121 3 9 ? ? 1 1 ? 1 C17 C 13 59.73 ? ? 1 ? ? ? ? ? AG ? bmse010121 3 10 ? ? 1 1 ? 1 C18 C 13 59.73 ? ? 1 ? ? ? ? ? DG ? bmse010121 3 11 ? ? 1 1 ? 1 C19 C 13 71.21 ? ? 1 ? ? ? ? ? BG ? bmse010121 3 12 ? ? 1 1 ? 1 C20 C 13 71.21 ? ? 1 ? ? ? ? ? CG ? bmse010121 3 13 ? ? 1 1 ? 1 C37 C 13 72.00 ? ? 1 ? ? ? ? ? AA ? bmse010121 3 14 ? ? 1 1 ? 1 C38 C 13 72.00 ? ? 1 ? ? ? ? ? DA ? bmse010121 3 15 ? ? 1 1 ? 1 C39 C 13 84.97 ? ? 1 ? ? ? ? ? BA ? bmse010121 3 16 ? ? 1 1 ? 1 C40 C 13 84.97 ? ? 1 ? ? ? ? ? CA ? bmse010121 3 17 ? ? 1 1 ? 1 C35 C 13 86.05 ? ? 1 ? ? ? ? ? AB ? bmse010121 3 18 ? ? 1 1 ? 1 C36 C 13 86.05 ? ? 1 ? ? ? ? ? DB ? bmse010121 3 19 ? ? 1 1 ? 1 C13 C 13 103.22 ? ? 1 ? ? ? ? ? B2 ? bmse010121 3 20 ? ? 1 1 ? 1 C15 C 13 103.22 ? ? 1 ? ? ? ? ? C2 ? bmse010121 3 21 ? ? 1 1 ? 1 C14 C 13 103.22 ? ? 1 ? ? ? ? ? B6 ? bmse010121 3 22 ? ? 1 1 ? 1 C16 C 13 103.22 ? ? 1 ? ? ? ? ? C6 ? bmse010121 3 23 ? ? 1 1 ? 1 C11 C 13 110.85 ? ? 1 ? ? ? ? ? A2 ? bmse010121 3 24 ? ? 1 1 ? 1 C12 C 13 110.85 ? ? 1 ? ? ? ? ? D2 ? bmse010121 3 25 ? ? 1 1 ? 1 C9 C 13 114.54 ? ? 1 ? ? ? ? ? A5 ? bmse010121 3 26 ? ? 1 1 ? 1 C10 C 13 114.54 ? ? 1 ? ? ? ? ? D5 ? bmse010121 3 27 ? ? 1 1 ? 1 C7 C 13 119.24 ? ? 1 ? ? ? ? ? A6 ? bmse010121 3 28 ? ? 1 1 ? 1 C8 C 13 119.24 ? ? 1 ? ? ? ? ? D6 ? bmse010121 3 29 ? ? 1 1 ? 1 C21 C 13 133.18 ? ? 1 ? ? ? ? ? A1 ? bmse010121 3 30 ? ? 1 1 ? 1 C22 C 13 133.18 ? ? 1 ? ? ? ? ? D1 ? bmse010121 3 31 ? ? 1 1 ? 1 C23 C 13 134.69 ? ? 1 ? ? ? ? ? B1 ? bmse010121 3 32 ? ? 1 1 ? 1 C24 C 13 134.69 ? ? 1 ? ? ? ? ? C1 ? bmse010121 3 33 ? ? 1 1 ? 1 C41 C 13 136.68 ? ? 1 ? ? ? ? ? B4 ? bmse010121 3 34 ? ? 1 1 ? 1 C42 C 13 136.68 ? ? 1 ? ? ? ? ? C4 ? bmse010121 3 35 ? ? 1 1 ? 1 C27 C 13 145.20 ? ? 1 ? ? ? ? ? A4 ? bmse010121 3 36 ? ? 1 1 ? 1 C28 C 13 145.20 ? ? 1 ? ? ? ? ? D4 ? bmse010121 3 37 ? ? 1 1 ? 1 C29 C 13 146.85 ? ? 1 ? ? ? ? ? A3 ? bmse010121 3 38 ? ? 1 1 ? 1 C30 C 13 146.85 ? ? 1 ? ? ? ? ? D3 ? bmse010121 3 39 ? ? 1 1 ? 1 C31 C 13 152.50 ? ? 1 ? ? ? ? ? B3 ? bmse010121 3 40 ? ? 1 1 ? 1 C33 C 13 152.50 ? ? 1 ? ? ? ? ? C3 ? bmse010121 3 41 ? ? 1 1 ? 1 C32 C 13 152.50 ? ? 1 ? ? ? ? ? B5 ? bmse010121 3 42 ? ? 1 1 ? 1 C34 C 13 152.50 ? ? 1 ? ? ? ? ? C5 ? bmse010121 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 3 bmse010121 3 1 4 bmse010121 3 1 5 bmse010121 3 1 6 bmse010121 3 1 7 bmse010121 3 1 8 bmse010121 3 stop_ save_