data_6814 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6814 _Entry.Title ; Class I GTP aptamer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-09-09 _Entry.Accession_date 2005-09-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . 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 J. Carothers . M. . 6814 2 J. Davis . H. . 6814 3 J. Chou . J. . 6814 4 J. Szostak . W. . 6814 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6814 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 295 6814 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 . . 2007-07-16 . update BMRB 'GTP now listed as a ligand' 6814 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2AU4 'BMRB Entry Tracking System' 6814 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6814 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16510427 _Citation.Full_citation . _Citation.Title ; Solution structure of an informationally complex high-affinity RNA aptamer to GTP ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev RNA _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 567 _Citation.Page_last 579 _Citation.Year 2006 _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 J. Carothers . M. . 6814 1 2 J. Davis . H. . 6814 1 3 J. Chou . J. . 6814 1 4 J. Szostak . W. . 6814 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID aptamer 6814 1 RNA 6814 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_c1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_c1 _Assembly.Entry_ID 6814 _Assembly.ID 1 _Assembly.Name 'Class I RNA aptamer to GTP' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6814 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _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 'Class I RNA aptamer to GTP' 1 $c1 . . . native . . . . . 6814 1 2 GUANOSINE-5'-TRIPHOSPHATE 2 $GTP . . . native . . . . . 6814 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 2AU4 . . . . . . 6814 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Class I RNA aptamer to GTP' abbreviation 6814 1 'Class I RNA aptamer to GTP' system 6814 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_c1 _Entity.Sf_category entity _Entity.Sf_framecode c1 _Entity.Entry_ID 6814 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Class I RNA aptamer to GTP' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGGACGAAGUGGUUGGGCGC UUCGGCGUGUGAAAACGUCU C ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Class I RNA aptamer to GTP' abbreviation 6814 1 'Class I RNA aptamer to GTP' common 6814 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 6814 1 2 . G . 6814 1 3 . G . 6814 1 4 . A . 6814 1 5 . C . 6814 1 6 . G . 6814 1 7 . A . 6814 1 8 . A . 6814 1 9 . G . 6814 1 10 . U . 6814 1 11 . G . 6814 1 12 . G . 6814 1 13 . U . 6814 1 14 . U . 6814 1 15 . G . 6814 1 16 . G . 6814 1 17 . G . 6814 1 18 . C . 6814 1 19 . G . 6814 1 20 . C . 6814 1 21 . U . 6814 1 22 . U . 6814 1 23 . C . 6814 1 24 . G . 6814 1 25 . G . 6814 1 26 . C . 6814 1 27 . G . 6814 1 28 . U . 6814 1 29 . G . 6814 1 30 . U . 6814 1 31 . G . 6814 1 32 . A . 6814 1 33 . A . 6814 1 34 . A . 6814 1 35 . A . 6814 1 36 . C . 6814 1 37 . G . 6814 1 38 . U . 6814 1 39 . C . 6814 1 40 . U . 6814 1 41 . C . 6814 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . G 1 1 6814 1 . G 2 2 6814 1 . G 3 3 6814 1 . A 4 4 6814 1 . C 5 5 6814 1 . G 6 6 6814 1 . A 7 7 6814 1 . A 8 8 6814 1 . G 9 9 6814 1 . U 10 10 6814 1 . G 11 11 6814 1 . G 12 12 6814 1 . U 13 13 6814 1 . U 14 14 6814 1 . G 15 15 6814 1 . G 16 16 6814 1 . G 17 17 6814 1 . C 18 18 6814 1 . G 19 19 6814 1 . C 20 20 6814 1 . U 21 21 6814 1 . U 22 22 6814 1 . C 23 23 6814 1 . G 24 24 6814 1 . G 25 25 6814 1 . C 26 26 6814 1 . G 27 27 6814 1 . U 28 28 6814 1 . G 29 29 6814 1 . U 30 30 6814 1 . G 31 31 6814 1 . A 32 32 6814 1 . A 33 33 6814 1 . A 34 34 6814 1 . A 35 35 6814 1 . C 36 36 6814 1 . G 37 37 6814 1 . U 38 38 6814 1 . C 39 39 6814 1 . U 40 40 6814 1 . C 41 41 6814 1 stop_ save_ save_GTP _Entity.Sf_category entity _Entity.Sf_framecode GTP _Entity.Entry_ID 6814 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name GTP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID GTP _Entity.Nonpolymer_comp_label $chem_comp_GTP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GTP . 6814 2 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 6814 _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 $c1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6814 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 6814 _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 $c1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6814 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GTP _Chem_comp.Entry_ID 6814 _Chem_comp.ID GTP _Chem_comp.Provenance . _Chem_comp.Name GUANOSINE-5'-TRIPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code GTP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GTP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H16 N5 O14 P3' _Chem_comp.Formula_weight 523.180 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1QRA _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 15:01:36 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 6814 GTP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6814 GTP InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 InChI InChI 1.03 6814 GTP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 6814 GTP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 6814 GTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 6814 GTP XKMLYUALXHKNFT-UUOKFMHZSA-N InChIKey InChI 1.03 6814 GTP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6814 GTP 'guanosine 5'-(tetrahydrogen triphosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 6814 GTP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PG . PG . . P . . N 0 . . . . no no . . . . 4.566 . 31.391 . 21.635 . -1.218 -0.294 7.107 1 . 6814 GTP O1G . O1G . . O . . N 0 . . . . no no . . . . 4.613 . 31.907 . 23.069 . -1.748 1.079 6.958 2 . 6814 GTP O2G . O2G . . O . . N 0 . . . . no no . . . . 3.892 . 32.319 . 20.631 . -2.146 -1.120 8.130 3 . 6814 GTP O3G . O3G . . O . . N 0 . . . . no no . . . . 4.143 . 30.012 . 21.613 . 0.285 -0.229 7.679 4 . 6814 GTP O3B . O3B . . O . . N 0 . . . . no no . . . . 6.160 . 31.360 . 21.228 . -1.215 -1.026 5.673 5 . 6814 GTP PB . PB . . P . . R 0 . . . . no no . . . . 6.877 . 31.202 . 19.745 . -0.273 -0.151 4.705 6 . 6814 GTP O1B . O1B . . O . . N 0 . . . . no no . . . . 7.079 . 29.709 . 19.473 . -0.818 1.219 4.593 7 . 6814 GTP O2B . O2B . . O . . N 0 . . . . no no . . . . 6.125 . 31.970 . 18.749 . 1.214 -0.089 5.317 8 . 6814 GTP O3A . O3A . . O . . N 0 . . . . no no . . . . 8.251 . 31.890 . 20.003 . -0.225 -0.830 3.246 9 . 6814 GTP PA . PA . . P . . S 0 . . . . no no . . . . 8.846 . 33.261 . 19.411 . 0.730 0.091 2.335 10 . 6814 GTP O1A . O1A . . O . . N 0 . . . . no no . . . . 8.888 . 33.256 . 17.957 . 0.169 1.458 2.260 11 . 6814 GTP O2A . O2A . . O . . N 0 . . . . no no . . . . 8.105 . 34.398 . 20.129 . 2.201 0.149 2.987 12 . 6814 GTP O5' . O5' . . O . . N 0 . . . . no no . . . . 10.430 . 33.153 . 19.900 . 0.823 -0.532 0.854 13 . 6814 GTP C5' . C5' . . C . . N 0 . . . . no no . . . . 10.549 . 33.044 . 21.378 . 1.680 0.325 0.098 14 . 6814 GTP C4' . C4' . . C . . R 0 . . . . no no . . . . 12.046 . 33.618 . 21.474 . 1.812 -0.213 -1.327 15 . 6814 GTP O4' . O4' . . O . . N 0 . . . . no no . . . . 13.052 . 32.830 . 20.818 . 0.523 -0.236 -1.978 16 . 6814 GTP C3' . C3' . . C . . S 0 . . . . no no . . . . 12.307 . 34.969 . 21.057 . 2.672 0.739 -2.187 17 . 6814 GTP O3' . O3' . . O . . N 0 . . . . no no . . . . 13.109 . 35.672 . 21.971 . 4.017 0.266 -2.267 18 . 6814 GTP C2' . C2' . . C . . R 0 . . . . no no . . . . 12.839 . 34.971 . 19.593 . 1.999 0.699 -3.580 19 . 6814 GTP O2' . O2' . . O . . N 0 . . . . no no . . . . 13.672 . 35.961 . 19.355 . 2.910 0.202 -4.562 20 . 6814 GTP C1' . C1' . . C . . R 0 . . . . no no . . . . 13.846 . 33.622 . 19.927 . 0.811 -0.270 -3.393 21 . 6814 GTP N9 . N9 . . N . . N 0 . . . . yes no . . . . 14.001 . 32.833 . 18.649 . -0.347 0.188 -4.161 22 . 6814 GTP C8 . C8 . . C . . N 0 . . . . yes no . . . . 12.934 . 32.452 . 17.848 . -1.313 1.050 -3.727 23 . 6814 GTP N7 . N7 . . N . . N 0 . . . . yes no . . . . 13.640 . 31.798 . 16.899 . -2.192 1.237 -4.668 24 . 6814 GTP C5 . C5 . . C . . N 0 . . . . yes no . . . . 15.029 . 31.889 . 17.001 . -1.845 0.509 -5.758 25 . 6814 GTP C6 . C6 . . C . . N 0 . . . . no no . . . . 15.899 . 31.394 . 16.238 . -2.410 0.327 -7.041 26 . 6814 GTP O6 . O6 . . O . . N 0 . . . . no no . . . . 15.982 . 30.680 . 15.191 . -3.440 0.898 -7.357 27 . 6814 GTP N1 . N1 . . N . . N 0 . . . . no no . . . . 17.274 . 31.628 . 16.800 . -1.777 -0.491 -7.911 28 . 6814 GTP C2 . C2 . . C . . N 0 . . . . no no . . . . 17.304 . 32.295 . 17.896 . -0.630 -1.129 -7.545 29 . 6814 GTP N2 . N2 . . N . . N 0 . . . . no no . . . . 18.677 . 32.450 . 18.475 . -0.012 -1.959 -8.446 30 . 6814 GTP N3 . N3 . . N . . N 0 . . . . no no . . . . 16.384 . 32.736 . 18.739 . -0.094 -0.967 -6.355 31 . 6814 GTP C4 . C4 . . C . . N 0 . . . . yes no . . . . 15.218 . 32.517 . 18.135 . -0.661 -0.168 -5.444 32 . 6814 GTP HOG2 . HOG2 . . H . . N 0 . . . . no no . . . . 3.862 . 31.997 . 19.737 . -2.120 -0.648 8.974 33 . 6814 GTP HOG3 . HOG3 . . H . . N 0 . . . . no no . . . . 4.113 . 29.690 . 20.719 . 0.592 -1.143 7.761 34 . 6814 GTP HOB2 . HOB2 . . H . . N 0 . . . . no no . . . . 6.536 . 31.879 . 17.897 . 1.532 -1.001 5.373 35 . 6814 GTP HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 8.456 . 35.208 . 19.779 . 2.529 -0.760 3.018 36 . 6814 GTP H5' . H5' . . H . . N 0 . . . . no no . . . . 9.766 . 33.545 . 21.994 . 2.664 0.361 0.565 37 . 6814 GTP H5'' . H5'' . . H . . N 0 . . . . no no . . . . 10.351 . 32.046 . 21.836 . 1.255 1.329 0.069 38 . 6814 GTP H4' . H4' . . H . . N 0 . . . . no no . . . . 12.115 . 33.571 . 22.585 . 2.249 -1.211 -1.316 39 . 6814 GTP H3' . H3' . . H . . N 0 . . . . no no . . . . 11.350 . 35.541 . 21.055 . 2.647 1.749 -1.779 40 . 6814 GTP HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 13.281 . 36.564 . 21.695 . 4.504 0.898 -2.814 41 . 6814 GTP H2' . H2' . . H . . N 0 . . . . no no . . . . 12.083 . 35.000 . 18.773 . 1.640 1.690 -3.860 42 . 6814 GTP HO2' . HO2' . . H . . N 0 . . . . no no . . . . 13.996 . 35.962 . 18.462 . 3.656 0.817 -4.588 43 . 6814 GTP H1' . H1' . . H . . N 0 . . . . no no . . . . 14.847 . 33.901 . 20.330 . 1.093 -1.278 -3.698 44 . 6814 GTP H8 . H8 . . H . . N 0 . . . . no no . . . . 11.847 . 32.619 . 17.938 . -1.343 1.508 -2.749 45 . 6814 GTP HN1 . HN1 . . H . . N 0 . . . . no no . . . . 18.182 . 31.335 . 16.439 . -2.146 -0.632 -8.797 46 . 6814 GTP HN21 . HN21 . . H . . N 0 . . . . no no . . . . 18.700 . 32.980 . 19.346 . 0.807 -2.416 -8.202 47 . 6814 GTP HN22 . HN22 . . H . . N 0 . . . . no no . . . . 19.311 . 32.858 . 17.788 . -0.397 -2.091 -9.327 48 . 6814 GTP 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G no N 1 . 6814 GTP 2 . SING PG O2G no N 2 . 6814 GTP 3 . SING PG O3G no N 3 . 6814 GTP 4 . SING PG O3B no N 4 . 6814 GTP 5 . SING O2G HOG2 no N 5 . 6814 GTP 6 . SING O3G HOG3 no N 6 . 6814 GTP 7 . SING O3B PB no N 7 . 6814 GTP 8 . DOUB PB O1B no N 8 . 6814 GTP 9 . SING PB O2B no N 9 . 6814 GTP 10 . SING PB O3A no N 10 . 6814 GTP 11 . SING O2B HOB2 no N 11 . 6814 GTP 12 . SING O3A PA no N 12 . 6814 GTP 13 . DOUB PA O1A no N 13 . 6814 GTP 14 . SING PA O2A no N 14 . 6814 GTP 15 . SING PA O5' no N 15 . 6814 GTP 16 . SING O2A HOA2 no N 16 . 6814 GTP 17 . SING O5' C5' no N 17 . 6814 GTP 18 . SING C5' C4' no N 18 . 6814 GTP 19 . SING C5' H5' no N 19 . 6814 GTP 20 . SING C5' H5'' no N 20 . 6814 GTP 21 . SING C4' O4' no N 21 . 6814 GTP 22 . SING C4' C3' no N 22 . 6814 GTP 23 . SING C4' H4' no N 23 . 6814 GTP 24 . SING O4' C1' no N 24 . 6814 GTP 25 . SING C3' O3' no N 25 . 6814 GTP 26 . SING C3' C2' no N 26 . 6814 GTP 27 . SING C3' H3' no N 27 . 6814 GTP 28 . SING O3' HO3' no N 28 . 6814 GTP 29 . SING C2' O2' no N 29 . 6814 GTP 30 . SING C2' C1' no N 30 . 6814 GTP 31 . SING C2' H2' no N 31 . 6814 GTP 32 . SING O2' HO2' no N 32 . 6814 GTP 33 . SING C1' N9 no N 33 . 6814 GTP 34 . SING C1' H1' no N 34 . 6814 GTP 35 . SING N9 C8 yes N 35 . 6814 GTP 36 . SING N9 C4 yes N 36 . 6814 GTP 37 . DOUB C8 N7 yes N 37 . 6814 GTP 38 . SING C8 H8 no N 38 . 6814 GTP 39 . SING N7 C5 yes N 39 . 6814 GTP 40 . SING C5 C6 no N 40 . 6814 GTP 41 . DOUB C5 C4 yes N 41 . 6814 GTP 42 . DOUB C6 O6 no N 42 . 6814 GTP 43 . SING C6 N1 no N 43 . 6814 GTP 44 . SING N1 C2 no N 44 . 6814 GTP 45 . SING N1 HN1 no N 45 . 6814 GTP 46 . SING C2 N2 no N 46 . 6814 GTP 47 . DOUB C2 N3 no N 47 . 6814 GTP 48 . SING N2 HN21 no N 48 . 6814 GTP 49 . SING N2 HN22 no N 49 . 6814 GTP 50 . SING N3 C4 no N 50 . 6814 GTP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6814 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 'Class I RNA aptamer to GTP' '[U-15N; U-13C]' . . 1 $c1 . . 3.3 . . mM . . . . 6814 1 2 GUANOSINE-5'-TRIPHOSPHATE . . . 2 $GTP . . 3.63 . . mM . . . . 6814 1 3 'phosphate buffer' . . . . . . . 10 . . % . . . . 6814 1 4 D2O . . . . . . . 99 . . % . . . . 6814 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6814 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 'Class I RNA aptamer to GTP' '[U-15N; U-13C]' . . 1 $c1 . . 0.9 . . mM . . . . 6814 2 2 GUANOSINE-5'-TRIPHOSPHATE . . . 2 $GTP . . 0.99 . . mM . . . . 6814 2 3 'phosphate buffer' . . . . . . . 10 . . % . . . . 6814 2 4 D2O . . . . . . . 99 . . % . . . . 6814 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6814 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 'Class I RNA aptamer to GTP' '[U-15N; U-13C]' . . 1 $c1 . . 3.3 . . mM . . . . 6814 3 2 GUANOSINE-5'-TRIPHOSPHATE . . . 2 $GTP . . 3.63 . . mM . . . . 6814 3 3 'phosphate buffer' . . . . . . . 10 . . % . . . . 6814 3 4 D2O . . . . . . . 5 . . % . . . . 6814 3 5 H2O . . . . . . . 95 . . % . . . . 6814 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 6814 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 'Class I RNA aptamer to GTP' '[U-15N; U-13C]' . . 1 $c1 . . 0.9 . . mM . . . . 6814 4 2 GUANOSINE-5'-TRIPHOSPHATE . . . 2 $GTP . . 0.99 . . mM . . . . 6814 4 3 'phosphate buffer' . . . . . . . 10 . . % . . . . 6814 4 4 D2O . . . . . . . 5 . . % . . . . 6814 4 5 H2O . . . . . . . 95 . . % . . . . 6814 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6814 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 'ionic strength' 80 . mM 6814 1 pH 6.1 . pH 6814 1 pressure 1 . atm 6814 1 temperature 288 . K 6814 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 6814 _Sample_condition_list.ID 2 _Sample_condition_list.Details . 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 'ionic strength' 80 . mM 6814 2 pH 6.1 . pH 6814 2 pressure 1 . atm 6814 2 temperature 303 . K 6814 2 stop_ save_ save_sample_cond_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_3 _Sample_condition_list.Entry_ID 6814 _Sample_condition_list.ID 3 _Sample_condition_list.Details . 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 'ionic strength' 80 . mM 6814 3 pH 6.1 . pH 6814 3 pressure 1 . atm 6814 3 temperature 298 . K 6814 3 stop_ save_ save_sample_cond_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_4 _Sample_condition_list.Entry_ID 6814 _Sample_condition_list.ID 4 _Sample_condition_list.Details . 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 'ionic strength' 80 . mM 6814 4 pH 6.8 . pH 6814 4 pressure 1 . atm 6814 4 temperature 303 . K 6814 4 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6814 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6814 1 stop_ save_ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 6814 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version 2.9.2 _Software.Details 'Clore, Tjandra, Schwieters, Kuszewski' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution, refinement' 6814 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 6814 _Software.ID 3 _Software.Name SPARKY _Software.Version 3 _Software.Details 'Kneller and Kuntz' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6814 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6814 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6814 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 500 . . . 6814 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6814 _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.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6814 1 2 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6814 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6814 1 4 DQF-COSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6814 1 5 '2D 1H decoupled 13C-1H CT HSQC' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6814 1 6 '2D 13C-1H CT-TROSY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6814 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6814 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6814 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6814 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6814 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6814 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '2D 1H decoupled 13C-1H CT HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6814 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '2D 13C-1H CT-TROSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6814 _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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 6814 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6814 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6814 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_asym_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 1 G H1 H 1 13.050 . . . . . . . . . . . 6814 1 2 . 1 1 1 1 G H1' H 1 5.626 . . . . . . . . . . . 6814 1 3 . 1 1 1 1 G H21 H 1 8.206 . . . . . . . . . . . 6814 1 4 . 1 1 1 1 G H22 H 1 6.628 . . . . . . . . . . . 6814 1 5 . 1 1 1 1 G H3' H 1 4.607 . . . . . . . . . . . 6814 1 6 . 1 1 1 1 G H4' H 1 4.407 . . . . . . . . . . . 6814 1 7 . 1 1 1 1 G H5' H 1 4.076 . . . . . . . . . . . 6814 1 8 . 1 1 1 1 G H5'' H 1 4.534 . . . . . . . . . . . 6814 1 9 . 1 1 1 1 G H8 H 1 7.673 . . . . . . . . . . . 6814 1 10 . 1 1 2 2 G H1 H 1 11.029 . . . . . . . . . . . 6814 1 11 . 1 1 2 2 G H1' H 1 5.498 . . . . . . . . . . . 6814 1 12 . 1 1 2 2 G H21 H 1 8.278 . . . . . . . . . . . 6814 1 13 . 1 1 2 2 G H22 H 1 8.300 . . . . . . . . . . . 6814 1 14 . 1 1 2 2 G H3' H 1 4.563 . . . . . . . . . . . 6814 1 15 . 1 1 2 2 G H4' H 1 4.508 . . . . . . . . . . . 6814 1 16 . 1 1 2 2 G H5' H 1 4.537 . . . . . . . . . . . 6814 1 17 . 1 1 2 2 G H5'' H 1 4.132 . . . . . . . . . . . 6814 1 18 . 1 1 2 2 G H8 H 1 8.146 . . . . . . . . . . . 6814 1 19 . 1 1 3 3 G H1 H 1 12.948 . . . . . . . . . . . 6814 1 20 . 1 1 3 3 G H1' H 1 5.717 . . . . . . . . . . . 6814 1 21 . 1 1 3 3 G H21 H 1 7.977 . . . . . . . . . . . 6814 1 22 . 1 1 3 3 G H22 H 1 6.611 . . . . . . . . . . . 6814 1 23 . 1 1 3 3 G H3' H 1 4.232 . . . . . . . . . . . 6814 1 24 . 1 1 3 3 G H4' H 1 4.235 . . . . . . . . . . . 6814 1 25 . 1 1 3 3 G H5' H 1 4.167 . . . . . . . . . . . 6814 1 26 . 1 1 3 3 G H8 H 1 7.289 . . . . . . . . . . . 6814 1 27 . 1 1 4 4 A H1' H 1 6.029 . . . . . . . . . . . 6814 1 28 . 1 1 4 4 A H2 H 1 7.719 . . . . . . . . . . . 6814 1 29 . 1 1 4 4 A H3' H 1 4.653 . . . . . . . . . . . 6814 1 30 . 1 1 4 4 A H4' H 1 4.644 . . . . . . . . . . . 6814 1 31 . 1 1 4 4 A H8 H 1 7.980 . . . . . . . . . . . 6814 1 32 . 1 1 5 5 C H1' H 1 5.214 . . . . . . . . . . . 6814 1 33 . 1 1 5 5 C H3' H 1 4.232 . . . . . . . . . . . 6814 1 34 . 1 1 5 5 C H4' H 1 4.403 . . . . . . . . . . . 6814 1 35 . 1 1 5 5 C H41 H 1 7.698 . . . . . . . . . . . 6814 1 36 . 1 1 5 5 C H42 H 1 6.339 . . . . . . . . . . . 6814 1 37 . 1 1 5 5 C H5 H 1 5.167 . . . . . . . . . . . 6814 1 38 . 1 1 5 5 C H5' H 1 4.437 . . . . . . . . . . . 6814 1 39 . 1 1 5 5 C H5'' H 1 4.046 . . . . . . . . . . . 6814 1 40 . 1 1 5 5 C H6 H 1 7.245 . . . . . . . . . . . 6814 1 41 . 1 1 6 6 G H1 H 1 11.890 . . . . . . . . . . . 6814 1 42 . 1 1 6 6 G H1' H 1 5.694 . . . . . . . . . . . 6814 1 43 . 1 1 6 6 G H21 H 1 8.074 . . . . . . . . . . . 6814 1 44 . 1 1 6 6 G H22 H 1 6.444 . . . . . . . . . . . 6814 1 45 . 1 1 6 6 G H3' H 1 4.566 . . . . . . . . . . . 6814 1 46 . 1 1 6 6 G H4' H 1 4.437 . . . . . . . . . . . 6814 1 47 . 1 1 6 6 G H5' H 1 4.072 . . . . . . . . . . . 6814 1 48 . 1 1 6 6 G H5'' H 1 4.470 . . . . . . . . . . . 6814 1 49 . 1 1 6 6 G H8 H 1 7.499 . . . . . . . . . . . 6814 1 50 . 1 1 7 7 A H1' H 1 5.863 . . . . . . . . . . . 6814 1 51 . 1 1 7 7 A H2 H 1 8.590 . . . . . . . . . . . 6814 1 52 . 1 1 7 7 A H3' H 1 4.736 . . . . . . . . . . . 6814 1 53 . 1 1 7 7 A H5' H 1 4.335 . . . . . . . . . . . 6814 1 54 . 1 1 7 7 A H5'' H 1 4.558 . . . . . . . . . . . 6814 1 55 . 1 1 7 7 A H8 H 1 8.213 . . . . . . . . . . . 6814 1 56 . 1 1 8 8 A H1' H 1 5.875 . . . . . . . . . . . 6814 1 57 . 1 1 8 8 A H2 H 1 7.535 . . . . . . . . . . . 6814 1 58 . 1 1 8 8 A H3' H 1 4.684 . . . . . . . . . . . 6814 1 59 . 1 1 8 8 A H4' H 1 4.683 . . . . . . . . . . . 6814 1 60 . 1 1 8 8 A H5' H 1 4.473 . . . . . . . . . . . 6814 1 61 . 1 1 8 8 A H8 H 1 8.137 . . . . . . . . . . . 6814 1 62 . 1 1 9 9 G H1 H 1 11.260 . . . . . . . . . . . 6814 1 63 . 1 1 9 9 G H1' H 1 6.289 . . . . . . . . . . . 6814 1 64 . 1 1 9 9 G H3' H 1 4.919 . . . . . . . . . . . 6814 1 65 . 1 1 9 9 G H4' H 1 4.725 . . . . . . . . . . . 6814 1 66 . 1 1 9 9 G H5' H 1 4.240 . . . . . . . . . . . 6814 1 67 . 1 1 9 9 G H5'' H 1 4.764 . . . . . . . . . . . 6814 1 68 . 1 1 9 9 G H8 H 1 8.027 . . . . . . . . . . . 6814 1 69 . 1 1 10 10 U H1' H 1 6.281 . . . . . . . . . . . 6814 1 70 . 1 1 10 10 U H2' H 1 4.572 . . . . . . . . . . . 6814 1 71 . 1 1 10 10 U H3' H 1 4.945 . . . . . . . . . . . 6814 1 72 . 1 1 10 10 U H4' H 1 4.743 . . . . . . . . . . . 6814 1 73 . 1 1 10 10 U H5 H 1 6.109 . . . . . . . . . . . 6814 1 74 . 1 1 10 10 U H5' H 1 4.384 . . . . . . . . . . . 6814 1 75 . 1 1 10 10 U H6 H 1 7.982 . . . . . . . . . . . 6814 1 76 . 1 1 11 11 G H1 H 1 11.232 . . . . . . . . . . . 6814 1 77 . 1 1 11 11 G H1' H 1 5.953 . . . . . . . . . . . 6814 1 78 . 1 1 11 11 G H3' H 1 4.584 . . . . . . . . . . . 6814 1 79 . 1 1 11 11 G H4' H 1 4.584 . . . . . . . . . . . 6814 1 80 . 1 1 11 11 G H5' H 1 4.566 . . . . . . . . . . . 6814 1 81 . 1 1 11 11 G H5'' H 1 4.210 . . . . . . . . . . . 6814 1 82 . 1 1 11 11 G H8 H 1 7.827 . . . . . . . . . . . 6814 1 83 . 1 1 16 16 G H1 H 1 10.382 . . . . . . . . . . . 6814 1 84 . 1 1 16 16 G H1' H 1 5.696 . . . . . . . . . . . 6814 1 85 . 1 1 16 16 G H21 H 1 6.001 . . . . . . . . . . . 6814 1 86 . 1 1 16 16 G H3' H 1 4.581 . . . . . . . . . . . 6814 1 87 . 1 1 16 16 G H8 H 1 7.512 . . . . . . . . . . . 6814 1 88 . 1 1 17 17 G H1 H 1 11.032 . . . . . . . . . . . 6814 1 89 . 1 1 17 17 G H1' H 1 5.108 . . . . . . . . . . . 6814 1 90 . 1 1 17 17 G H3' H 1 4.344 . . . . . . . . . . . 6814 1 91 . 1 1 17 17 G H4' H 1 4.304 . . . . . . . . . . . 6814 1 92 . 1 1 17 17 G H5' H 1 4.443 . . . . . . . . . . . 6814 1 93 . 1 1 17 17 G H5'' H 1 3.989 . . . . . . . . . . . 6814 1 94 . 1 1 17 17 G H8 H 1 7.254 . . . . . . . . . . . 6814 1 95 . 1 1 18 18 C H1' H 1 5.196 . . . . . . . . . . . 6814 1 96 . 1 1 18 18 C H3' H 1 4.273 . . . . . . . . . . . 6814 1 97 . 1 1 18 18 C H4' H 1 4.429 . . . . . . . . . . . 6814 1 98 . 1 1 18 18 C H42 H 1 5.631 . . . . . . . . . . . 6814 1 99 . 1 1 18 18 C H41 H 1 6.171 . . . . . . . . . . . 6814 1 100 . 1 1 18 18 C H5 H 1 5.086 . . . . . . . . . . . 6814 1 101 . 1 1 18 18 C H5' H 1 3.787 . . . . . . . . . . . 6814 1 102 . 1 1 18 18 C H5'' H 1 3.601 . . . . . . . . . . . 6814 1 103 . 1 1 18 18 C H6 H 1 6.974 . . . . . . . . . . . 6814 1 104 . 1 1 19 19 G H1 H 1 12.625 . . . . . . . . . . . 6814 1 105 . 1 1 19 19 G H1' H 1 5.624 . . . . . . . . . . . 6814 1 106 . 1 1 19 19 G H21 H 1 8.312 . . . . . . . . . . . 6814 1 107 . 1 1 19 19 G H22 H 1 6.892 . . . . . . . . . . . 6814 1 108 . 1 1 19 19 G H3' H 1 4.005 . . . . . . . . . . . 6814 1 109 . 1 1 19 19 G H4' H 1 4.408 . . . . . . . . . . . 6814 1 110 . 1 1 19 19 G H5' H 1 3.987 . . . . . . . . . . . 6814 1 111 . 1 1 19 19 G H5'' H 1 4.268 . . . . . . . . . . . 6814 1 112 . 1 1 19 19 G H8 H 1 7.215 . . . . . . . . . . . 6814 1 113 . 1 1 20 20 C H1' H 1 5.492 . . . . . . . . . . . 6814 1 114 . 1 1 20 20 C H3' H 1 4.243 . . . . . . . . . . . 6814 1 115 . 1 1 20 20 C H4' H 1 4.419 . . . . . . . . . . . 6814 1 116 . 1 1 20 20 C H41 H 1 6.847 . . . . . . . . . . . 6814 1 117 . 1 1 20 20 C H42 H 1 5.970 . . . . . . . . . . . 6814 1 118 . 1 1 20 20 C H5 H 1 5.150 . . . . . . . . . . . 6814 1 119 . 1 1 20 20 C H5' H 1 4.514 . . . . . . . . . . . 6814 1 120 . 1 1 20 20 C H5'' H 1 4.051 . . . . . . . . . . . 6814 1 121 . 1 1 20 20 C H6 H 1 7.478 . . . . . . . . . . . 6814 1 122 . 1 1 21 21 U H1' H 1 5.625 . . . . . . . . . . . 6814 1 123 . 1 1 21 21 U H2' H 1 6.626 . . . . . . . . . . . 6814 1 124 . 1 1 21 21 U H3 H 1 11.902 . . . . . . . . . . . 6814 1 125 . 1 1 21 21 U H3' H 1 4.522 . . . . . . . . . . . 6814 1 126 . 1 1 21 21 U H4' H 1 4.361 . . . . . . . . . . . 6814 1 127 . 1 1 21 21 U H5 H 1 5.706 . . . . . . . . . . . 6814 1 128 . 1 1 21 21 U H5' H 1 4.502 . . . . . . . . . . . 6814 1 129 . 1 1 21 21 U H5'' H 1 4.075 . . . . . . . . . . . 6814 1 130 . 1 1 21 21 U H6 H 1 7.757 . . . . . . . . . . . 6814 1 131 . 1 1 22 22 U H1' H 1 6.112 . . . . . . . . . . . 6814 1 132 . 1 1 22 22 U H3' H 1 4.011 . . . . . . . . . . . 6814 1 133 . 1 1 22 22 U H4' H 1 4.483 . . . . . . . . . . . 6814 1 134 . 1 1 22 22 U H5 H 1 5.856 . . . . . . . . . . . 6814 1 135 . 1 1 22 22 U H5' H 1 4.245 . . . . . . . . . . . 6814 1 136 . 1 1 22 22 U H5'' H 1 4.035 . . . . . . . . . . . 6814 1 137 . 1 1 22 22 U H6 H 1 8.021 . . . . . . . . . . . 6814 1 138 . 1 1 23 23 C H1' H 1 5.936 . . . . . . . . . . . 6814 1 139 . 1 1 23 23 C H3' H 1 4.475 . . . . . . . . . . . 6814 1 140 . 1 1 23 23 C H4' H 1 3.789 . . . . . . . . . . . 6814 1 141 . 1 1 23 23 C H5 H 1 6.121 . . . . . . . . . . . 6814 1 142 . 1 1 23 23 C H5' H 1 3.613 . . . . . . . . . . . 6814 1 143 . 1 1 23 23 C H5'' H 1 2.686 . . . . . . . . . . . 6814 1 144 . 1 1 23 23 C H6 H 1 7.695 . . . . . . . . . . . 6814 1 145 . 1 1 24 24 G H2' H 1 4.802 . . . . . . . . . . . 6814 1 146 . 1 1 24 24 G H1 H 1 9.840 . . . . . . . . . . . 6814 1 147 . 1 1 24 24 G H1' H 1 5.973 . . . . . . . . . . . 6814 1 148 . 1 1 24 24 G H3' H 1 5.604 . . . . . . . . . . . 6814 1 149 . 1 1 24 24 G H4' H 1 4.401 . . . . . . . . . . . 6814 1 150 . 1 1 24 24 G H5' H 1 4.178 . . . . . . . . . . . 6814 1 151 . 1 1 24 24 G H5'' H 1 4.375 . . . . . . . . . . . 6814 1 152 . 1 1 24 24 G H8 H 1 7.864 . . . . . . . . . . . 6814 1 153 . 1 1 25 25 G H1 H 1 13.295 . . . . . . . . . . . 6814 1 154 . 1 1 25 25 G H1' H 1 4.389 . . . . . . . . . . . 6814 1 155 . 1 1 25 25 G H21 H 1 8.478 . . . . . . . . . . . 6814 1 156 . 1 1 25 25 G H22 H 1 6.808 . . . . . . . . . . . 6814 1 157 . 1 1 25 25 G H3' H 1 4.172 . . . . . . . . . . . 6814 1 158 . 1 1 25 25 G H4' H 1 4.357 . . . . . . . . . . . 6814 1 159 . 1 1 25 25 G H5' H 1 4.219 . . . . . . . . . . . 6814 1 160 . 1 1 25 25 G H5'' H 1 4.423 . . . . . . . . . . . 6814 1 161 . 1 1 25 25 G H8 H 1 8.320 . . . . . . . . . . . 6814 1 162 . 1 1 26 26 C H1' H 1 5.923 . . . . . . . . . . . 6814 1 163 . 1 1 26 26 C H3' H 1 4.859 . . . . . . . . . . . 6814 1 164 . 1 1 26 26 C H4' H 1 4.407 . . . . . . . . . . . 6814 1 165 . 1 1 26 26 C H41 H 1 6.503 . . . . . . . . . . . 6814 1 166 . 1 1 26 26 C H42 H 1 8.190 . . . . . . . . . . . 6814 1 167 . 1 1 26 26 C H5 H 1 4.951 . . . . . . . . . . . 6814 1 168 . 1 1 26 26 C H5' H 1 4.054 . . . . . . . . . . . 6814 1 169 . 1 1 26 26 C H5'' H 1 4.545 . . . . . . . . . . . 6814 1 170 . 1 1 26 26 C H6 H 1 7.696 . . . . . . . . . . . 6814 1 171 . 1 1 27 27 G H1 H 1 10.960 . . . . . . . . . . . 6814 1 172 . 1 1 27 27 G H1' H 1 5.711 . . . . . . . . . . . 6814 1 173 . 1 1 27 27 G H21 H 1 6.190 . . . . . . . . . . . 6814 1 174 . 1 1 27 27 G H22 H 1 6.925 . . . . . . . . . . . 6814 1 175 . 1 1 27 27 G H3' H 1 4.584 . . . . . . . . . . . 6814 1 176 . 1 1 27 27 G H4' H 1 4.450 . . . . . . . . . . . 6814 1 177 . 1 1 27 27 G H5' H 1 4.065 . . . . . . . . . . . 6814 1 178 . 1 1 27 27 G H5'' H 1 4.529 . . . . . . . . . . . 6814 1 179 . 1 1 27 27 G H8 H 1 7.028 . . . . . . . . . . . 6814 1 180 . 1 1 28 28 U H1' H 1 5.338 . . . . . . . . . . . 6814 1 181 . 1 1 28 28 U H3 H 1 12.069 . . . . . . . . . . . 6814 1 182 . 1 1 28 28 U H3' H 1 4.337 . . . . . . . . . . . 6814 1 183 . 1 1 28 28 U H4' H 1 4.319 . . . . . . . . . . . 6814 1 184 . 1 1 28 28 U H5 H 1 4.352 . . . . . . . . . . . 6814 1 185 . 1 1 28 28 U H5' H 1 4.473 . . . . . . . . . . . 6814 1 186 . 1 1 28 28 U H6 H 1 7.476 . . . . . . . . . . . 6814 1 187 . 1 1 29 29 G H1 H 1 11.126 . . . . . . . . . . . 6814 1 188 . 1 1 29 29 G H1' H 1 6.009 . . . . . . . . . . . 6814 1 189 . 1 1 29 29 G H21 H 1 8.630 . . . . . . . . . . . 6814 1 190 . 1 1 29 29 G H22 H 1 6.547 . . . . . . . . . . . 6814 1 191 . 1 1 29 29 G H3' H 1 4.191 . . . . . . . . . . . 6814 1 192 . 1 1 29 29 G H4' H 1 4.444 . . . . . . . . . . . 6814 1 193 . 1 1 29 29 G H5' H 1 4.251 . . . . . . . . . . . 6814 1 194 . 1 1 29 29 G H5'' H 1 4.043 . . . . . . . . . . . 6814 1 195 . 1 1 29 29 G H8 H 1 7.843 . . . . . . . . . . . 6814 1 196 . 1 1 30 30 U H1' H 1 6.168 . . . . . . . . . . . 6814 1 197 . 1 1 30 30 U H3' H 1 5.029 . . . . . . . . . . . 6814 1 198 . 1 1 30 30 U H4' H 1 4.633 . . . . . . . . . . . 6814 1 199 . 1 1 30 30 U H5 H 1 6.044 . . . . . . . . . . . 6814 1 200 . 1 1 30 30 U H5' H 1 4.339 . . . . . . . . . . . 6814 1 201 . 1 1 30 30 U H5'' H 1 4.700 . . . . . . . . . . . 6814 1 202 . 1 1 30 30 U H6 H 1 8.009 . . . . . . . . . . . 6814 1 203 . 1 1 31 31 G H1 H 1 11.743 . . . . . . . . . . . 6814 1 204 . 1 1 31 31 G H1' H 1 5.996 . . . . . . . . . . . 6814 1 205 . 1 1 31 31 G H21 H 1 5.996 . . . . . . . . . . . 6814 1 206 . 1 1 31 31 G H22 H 1 8.583 . . . . . . . . . . . 6814 1 207 . 1 1 31 31 G H3' H 1 5.155 . . . . . . . . . . . 6814 1 208 . 1 1 31 31 G H4' H 1 3.993 . . . . . . . . . . . 6814 1 209 . 1 1 31 31 G H5' H 1 4.274 . . . . . . . . . . . 6814 1 210 . 1 1 31 31 G H8 H 1 7.115 . . . . . . . . . . . 6814 1 211 . 1 1 32 32 A H1' H 1 5.876 . . . . . . . . . . . 6814 1 212 . 1 1 32 32 A H2 H 1 6.360 . . . . . . . . . . . 6814 1 213 . 1 1 32 32 A H3' H 1 4.494 . . . . . . . . . . . 6814 1 214 . 1 1 32 32 A H4' H 1 4.272 . . . . . . . . . . . 6814 1 215 . 1 1 32 32 A H5' H 1 4.072 . . . . . . . . . . . 6814 1 216 . 1 1 32 32 A H8 H 1 8.254 . . . . . . . . . . . 6814 1 217 . 1 1 33 33 A H1' H 1 5.972 . . . . . . . . . . . 6814 1 218 . 1 1 33 33 A H2 H 1 6.912 . . . . . . . . . . . 6814 1 219 . 1 1 33 33 A H3' H 1 4.426 . . . . . . . . . . . 6814 1 220 . 1 1 33 33 A H4' H 1 4.505 . . . . . . . . . . . 6814 1 221 . 1 1 33 33 A H5' H 1 4.081 . . . . . . . . . . . 6814 1 222 . 1 1 33 33 A H5'' H 1 4.527 . . . . . . . . . . . 6814 1 223 . 1 1 33 33 A H61 H 1 9.260 . . . . . . . . . . . 6814 1 224 . 1 1 33 33 A H62 H 1 6.928 . . . . . . . . . . . 6814 1 225 . 1 1 33 33 A H8 H 1 7.873 . . . . . . . . . . . 6814 1 226 . 1 1 34 34 A H1' H 1 5.373 . . . . . . . . . . . 6814 1 227 . 1 1 34 34 A H2 H 1 7.363 . . . . . . . . . . . 6814 1 228 . 1 1 34 34 A H3' H 1 4.925 . . . . . . . . . . . 6814 1 229 . 1 1 34 34 A H61 H 1 6.730 . . . . . . . . . . . 6814 1 230 . 1 1 34 34 A H62 H 1 9.054 . . . . . . . . . . . 6814 1 231 . 1 1 34 34 A H8 H 1 7.436 . . . . . . . . . . . 6814 1 232 . 1 1 35 35 A H1' H 1 6.063 . . . . . . . . . . . 6814 1 233 . 1 1 35 35 A H2 H 1 7.970 . . . . . . . . . . . 6814 1 234 . 1 1 35 35 A H3' H 1 4.900 . . . . . . . . . . . 6814 1 235 . 1 1 35 35 A H4' H 1 4.692 . . . . . . . . . . . 6814 1 236 . 1 1 35 35 A H5' H 1 4.219 . . . . . . . . . . . 6814 1 237 . 1 1 35 35 A H5'' H 1 4.459 . . . . . . . . . . . 6814 1 238 . 1 1 35 35 A H8 H 1 7.423 . . . . . . . . . . . 6814 1 239 . 1 1 36 36 C H1' H 1 5.426 . . . . . . . . . . . 6814 1 240 . 1 1 36 36 C H3' H 1 4.571 . . . . . . . . . . . 6814 1 241 . 1 1 36 36 C H4' H 1 4.385 . . . . . . . . . . . 6814 1 242 . 1 1 36 36 C H41 H 1 6.246 . . . . . . . . . . . 6814 1 243 . 1 1 36 36 C H42 H 1 8.077 . . . . . . . . . . . 6814 1 244 . 1 1 36 36 C H5 H 1 5.556 . . . . . . . . . . . 6814 1 245 . 1 1 36 36 C H5' H 1 4.076 . . . . . . . . . . . 6814 1 246 . 1 1 36 36 C H5'' H 1 4.511 . . . . . . . . . . . 6814 1 247 . 1 1 36 36 C H6 H 1 7.535 . . . . . . . . . . . 6814 1 248 . 1 1 37 37 G H1 H 1 12.484 . . . . . . . . . . . 6814 1 249 . 1 1 37 37 G H1' H 1 5.659 . . . . . . . . . . . 6814 1 250 . 1 1 37 37 G H3' H 1 4.244 . . . . . . . . . . . 6814 1 251 . 1 1 37 37 G H4' H 1 4.564 . . . . . . . . . . . 6814 1 252 . 1 1 37 37 G H5' H 1 4.068 . . . . . . . . . . . 6814 1 253 . 1 1 37 37 G H5'' H 1 4.402 . . . . . . . . . . . 6814 1 254 . 1 1 37 37 G H8 H 1 7.214 . . . . . . . . . . . 6814 1 255 . 1 1 38 38 U H1' H 1 5.475 . . . . . . . . . . . 6814 1 256 . 1 1 38 38 U H3 H 1 14.048 . . . . . . . . . . . 6814 1 257 . 1 1 38 38 U H3' H 1 4.375 . . . . . . . . . . . 6814 1 258 . 1 1 38 38 U H4' H 1 4.359 . . . . . . . . . . . 6814 1 259 . 1 1 38 38 U H5 H 1 5.149 . . . . . . . . . . . 6814 1 260 . 1 1 38 38 U H5' H 1 4.092 . . . . . . . . . . . 6814 1 261 . 1 1 38 38 U H5'' H 1 4.508 . . . . . . . . . . . 6814 1 262 . 1 1 38 38 U H6 H 1 7.694 . . . . . . . . . . . 6814 1 263 . 1 1 39 39 C H1' H 1 5.545 . . . . . . . . . . . 6814 1 264 . 1 1 39 39 C H3' H 1 4.314 . . . . . . . . . . . 6814 1 265 . 1 1 39 39 C H4' H 1 4.441 . . . . . . . . . . . 6814 1 266 . 1 1 39 39 C H41 H 1 6.611 . . . . . . . . . . . 6814 1 267 . 1 1 39 39 C H42 H 1 7.993 . . . . . . . . . . . 6814 1 268 . 1 1 39 39 C H5 H 1 5.564 . . . . . . . . . . . 6814 1 269 . 1 1 39 39 C H5' H 1 4.082 . . . . . . . . . . . 6814 1 270 . 1 1 39 39 C H5'' H 1 4.455 . . . . . . . . . . . 6814 1 271 . 1 1 39 39 C H6 H 1 7.781 . . . . . . . . . . . 6814 1 272 . 1 1 40 40 U H1' H 1 5.571 . . . . . . . . . . . 6814 1 273 . 1 1 40 40 U H3 H 1 12.067 . . . . . . . . . . . 6814 1 274 . 1 1 40 40 U H3' H 1 4.557 . . . . . . . . . . . 6814 1 275 . 1 1 40 40 U H4' H 1 4.369 . . . . . . . . . . . 6814 1 276 . 1 1 40 40 U H5 H 1 5.652 . . . . . . . . . . . 6814 1 277 . 1 1 40 40 U H5' H 1 4.040 . . . . . . . . . . . 6814 1 278 . 1 1 40 40 U H5'' H 1 4.500 . . . . . . . . . . . 6814 1 279 . 1 1 40 40 U H6 H 1 7.929 . . . . . . . . . . . 6814 1 280 . 1 1 41 41 C H1' H 1 6.120 . . . . . . . . . . . 6814 1 281 . 1 1 41 41 C H3' H 1 5.014 . . . . . . . . . . . 6814 1 282 . 1 1 41 41 C H4' H 1 4.392 . . . . . . . . . . . 6814 1 283 . 1 1 41 41 C H41 H 1 8.216 . . . . . . . . . . . 6814 1 284 . 1 1 41 41 C H42 H 1 6.648 . . . . . . . . . . . 6814 1 285 . 1 1 41 41 C H5 H 1 5.672 . . . . . . . . . . . 6814 1 286 . 1 1 41 41 C H5' H 1 4.561 . . . . . . . . . . . 6814 1 287 . 1 1 41 41 C H5'' H 1 4.101 . . . . . . . . . . . 6814 1 288 . 1 1 41 41 C H6 H 1 7.614 . . . . . . . . . . . 6814 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 6814 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6814 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_asym_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 . 2 2 1 1 GTP HN1 H 1 10.767 . . . . . . . . . . . 6814 2 2 . 2 2 1 1 GTP H1' H 1 5.957 . . . . . . . . . . . 6814 2 3 . 2 2 1 1 GTP H3' H 1 4.552 . . . . . . . . . . . 6814 2 4 . 2 2 1 1 GTP H4' H 1 4.379 . . . . . . . . . . . 6814 2 5 . 2 2 1 1 GTP H5' H 1 4.612 . . . . . . . . . . . 6814 2 6 . 2 2 1 1 GTP H5'' H 1 4.342 . . . . . . . . . . . 6814 2 7 . 2 2 1 1 GTP H8 H 1 8.143 . . . . . . . . . . . 6814 2 stop_ save_