data_16852 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16852 _Entry.Title ; Solution structure of a fully modified 2'-F/2'-OMe siRNA construct ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-09 _Entry.Accession_date 2010-04-09 _Entry.Last_release_date 2010-04-09 _Entry.Original_release_date 2010-04-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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.ORCID _Entry_author.Entry_ID 1 Peter Podbevsek . . . . 16852 2 Balkrishen Bhat . . . . 16852 3 Janez Plavec . . . . 16852 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16852 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 2'-F . 16852 2'-OMe . 16852 RNA . 16852 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16852 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 231 16852 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 2 . . 2010-11-18 2010-04-09 update BMRB 'update entry citation' 16852 1 . . 2010-07-27 2010-04-09 original author 'original release' 16852 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KWG 'BMRB Entry Tracking System' 16852 stop_ save_ ############### # Citations # ############### save_nar10 _Citation.Sf_category citations _Citation.Sf_framecode nar10 _Citation.Entry_ID 16852 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20624819 _Citation.Full_citation . _Citation.Title ; Solution-state structure of a fully alternately 2'-F/2'-OMe modified 42-nt dimeric siRNA construct. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 38 _Citation.Journal_issue 20 _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 7298 _Citation.Page_last 7307 _Citation.Year 2010 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Peter Podbevsek . . . . 16852 1 2 Charles Allerson . R. . . 16852 1 3 Balkrishen Bhat . . . . 16852 1 4 Janez Plavec . . . . 16852 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 2'-F 16852 1 2'-OMe 16852 1 RNA 16852 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16852 _Assembly.ID 1 _Assembly.Name 'siRNA construct' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 ISIS401156 1 $ISIS401156 A . yes native no no . 'sense strand' . 16852 1 2 ISIS401157 2 $ISIS401157 B . yes native no no . 'antisense strand' . 16852 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ISIS401156 _Entity.Sf_category entity _Entity.Sf_framecode ISIS401156 _Entity.Entry_ID 16852 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ISIS401156 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXXXXXXXXXXXXXXX X ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details "Fully 2' modified GGGUAAAUACAUUCUUCAUUU" _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment ISIS401156 _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 . FG . 16852 1 2 . MG . 16852 1 3 . FG . 16852 1 4 . MU . 16852 1 5 . FOL . 16852 1 6 . MA . 16852 1 7 . FOL . 16852 1 8 . MU . 16852 1 9 . FOL . 16852 1 10 . MC . 16852 1 11 . FOL . 16852 1 12 . MU . 16852 1 13 . FU . 16852 1 14 . MC . 16852 1 15 . FU . 16852 1 16 . MU . 16852 1 17 . FC . 16852 1 18 . MA . 16852 1 19 . FU . 16852 1 20 . MU . 16852 1 21 . FU . 16852 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 . FG 1 1 16852 1 . MG 2 2 16852 1 . FG 3 3 16852 1 . MU 4 4 16852 1 . FOL 5 5 16852 1 . MA 6 6 16852 1 . FOL 7 7 16852 1 . MU 8 8 16852 1 . FOL 9 9 16852 1 . MC 10 10 16852 1 . FOL 11 11 16852 1 . MU 12 12 16852 1 . FU 13 13 16852 1 . MC 14 14 16852 1 . FU 15 15 16852 1 . MU 16 16 16852 1 . FC 17 17 16852 1 . MA 18 18 16852 1 . FU 19 19 16852 1 . MU 20 20 16852 1 . FU 21 21 16852 1 stop_ save_ save_ISIS401157 _Entity.Sf_category entity _Entity.Sf_framecode ISIS401157 _Entity.Entry_ID 16852 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ISIS401157 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXXXXXXXXXXXXXXX X ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details "Fully 2' modified AUGAAGAAUGUAUUUACCCUU" _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment ISIS401157 _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 22 MA . 16852 2 2 23 FU . 16852 2 3 24 MG . 16852 2 4 25 FOL . 16852 2 5 26 MA . 16852 2 6 27 FG . 16852 2 7 28 MA . 16852 2 8 29 FOL . 16852 2 9 30 MU . 16852 2 10 31 FG . 16852 2 11 32 MU . 16852 2 12 33 FOL . 16852 2 13 34 MU . 16852 2 14 35 FU . 16852 2 15 36 MU . 16852 2 16 37 FOL . 16852 2 17 38 MC . 16852 2 18 39 FC . 16852 2 19 40 MC . 16852 2 20 41 FU . 16852 2 21 42 MU . 16852 2 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 . MA 1 1 16852 2 . FU 2 2 16852 2 . MG 3 3 16852 2 . FOL 4 4 16852 2 . MA 5 5 16852 2 . FG 6 6 16852 2 . MA 7 7 16852 2 . FOL 8 8 16852 2 . MU 9 9 16852 2 . FG 10 10 16852 2 . MU 11 11 16852 2 . FOL 12 12 16852 2 . MU 13 13 16852 2 . FU 14 14 16852 2 . MU 15 15 16852 2 . FOL 16 16 16852 2 . MC 17 17 16852 2 . FC 18 18 16852 2 . MC 19 19 16852 2 . FU 20 20 16852 2 . MU 21 21 16852 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 16852 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ISIS401156 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 16852 1 2 2 $ISIS401157 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 16852 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 16852 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ISIS401156 . 'chemical synthesis' . . . . . . . . . . . . . . . . 16852 1 2 2 $ISIS401157 . 'chemical synthesis' . . . . . . . . . . . . . . . . 16852 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2'-OMe-adenosine _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2'-OMe-adenosine _Chem_comp.Entry_ID 16852 _Chem_comp.ID MA _Chem_comp.Provenance . _Chem_comp.Name 2'-OMe-adenosine _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code MA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 . _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 'not applicable' _Chem_comp.Image_file_format 'not applicable' _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_2'-OMe-cytidine _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2'-OMe-cytidine _Chem_comp.Entry_ID 16852 _Chem_comp.ID MC _Chem_comp.Provenance . _Chem_comp.Name 2'-OMe-cytidine _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code MC _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 . _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 'not applicable' _Chem_comp.Image_file_format 'not applicable' _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_2'-deoxi-2'-fluoro-uridine _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2'-deoxi-2'-fluoro-uridine _Chem_comp.Entry_ID 16852 _Chem_comp.ID FU _Chem_comp.Provenance . _Chem_comp.Name 2'-deoxi-2'-fluoro-uridine _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code FU _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 . _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 'not applicable' _Chem_comp.Image_file_format 'not applicable' _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_2'-deoxi-2'-fluoro-cytidine _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2'-deoxi-2'-fluoro-cytidine _Chem_comp.Entry_ID 16852 _Chem_comp.ID FC _Chem_comp.Provenance . _Chem_comp.Name 2'-deoxi-2'-fluoro-cytidine _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code FC _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 . _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 'not applicable' _Chem_comp.Image_file_format 'not applicable' _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_FOL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FOL _Chem_comp.Entry_ID 16852 _Chem_comp.ID FOL _Chem_comp.Provenance PDB _Chem_comp.Name 'FOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FOL _Chem_comp.PDB_code FOL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces FA _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FOL _Chem_comp.Number_atoms_all 51 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 ; _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 . _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 'C19 H19 N7 O6' _Chem_comp.Formula_weight 441.397 _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 4CD2 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 ; InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 ; InChI InChI 1.03 16852 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1 SMILES_CANONICAL CACTVS 3.341 16852 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1 SMILES CACTVS 3.341 16852 FOL O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O SMILES ACDLabs 10.04 16852 FOL OVBPIULPVIDEAO-LBPRGKRZSA-N InChIKey InChI 1.03 16852 FOL c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES 'OpenEye OEToolkits' 1.5.0 16852 FOL c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16852 FOL 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 ; (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16852 FOL ; N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid ; 'SYSTEMATIC NAME' ACDLabs 10.04 16852 FOL 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 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 9.955 . 57.995 . 30.200 . -1.069 0.579 7.888 1 . 16852 FOL C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 9.906 . 57.055 . 29.224 . -0.146 -0.159 8.558 2 . 16852 FOL NA2 NA2 NA2 NA2 . N . . N 0 . . . 1 no no . . . . 10.752 . 57.222 . 28.285 . -0.209 -0.199 9.922 3 . 16852 FOL N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 8.978 . 56.090 . 29.236 . 0.802 -0.841 7.952 4 . 16852 FOL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 8.177 . 55.992 . 30.277 . 0.922 -0.847 6.618 5 . 16852 FOL O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 7.284 . 55.048 . 30.396 . 1.807 -1.485 6.073 6 . 16852 FOL C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 8.242 . 56.932 . 31.411 . -0.043 -0.061 5.822 7 . 16852 FOL N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . 7.439 . 56.784 . 32.478 . 0.011 -0.018 4.498 8 . 16852 FOL C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 7.578 . 57.733 . 33.395 . -0.874 0.697 3.834 9 . 16852 FOL C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 8.511 . 58.751 . 33.255 . -1.860 1.403 4.512 10 . 16852 FOL N8 N8 N8 N8 . N . . N 0 . . . 1 yes no . . . . 9.345 . 58.864 . 32.244 . -1.924 1.368 5.831 11 . 16852 FOL C8A C8A C8A C8A . C . . N 0 . . . 1 yes no . . . . 9.173 . 57.960 . 31.300 . -1.040 0.652 6.511 12 . 16852 FOL C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 6.687 . 57.700 . 34.637 . -0.817 0.750 2.329 13 . 16852 FOL N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 6.022 . 56.471 . 34.831 . 0.300 -0.068 1.853 14 . 16852 FOL C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 7.734 . 52.635 . 35.405 . 1.060 -0.385 -2.225 15 . 16852 FOL C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 6.366 . 52.838 . 35.477 . 1.870 -1.059 -1.307 16 . 16852 FOL C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 5.823 . 54.121 . 35.322 . 1.616 -0.953 0.040 17 . 16852 FOL C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 6.630 . 55.243 . 35.059 . 0.554 -0.174 0.490 18 . 16852 FOL C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 8.005 . 55.010 . 35.019 . -0.257 0.494 -0.421 19 . 16852 FOL C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 8.501 . 53.758 . 35.220 . -0.005 0.396 -1.770 20 . 16852 FOL C C C C . C . . N 0 . . . 1 no no . . . . 8.325 . 51.302 . 35.580 . 1.330 -0.497 -3.671 21 . 16852 FOL O O O O . O . . N 0 . . . 1 no no . . . . 7.710 . 50.238 . 35.775 . 2.258 -1.176 -4.065 22 . 16852 FOL N N N N . N . . N 0 . . . 1 no no . . . . 9.608 . 51.094 . 35.612 . 0.548 0.153 -4.555 23 . 16852 FOL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.299 . 49.867 . 35.882 . 0.816 0.042 -5.991 24 . 16852 FOL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.308 . 48.900 . 34.685 . -0.494 0.181 -6.767 25 . 16852 FOL CG CG CG CG . C . . N 0 . . . 1 no no . . . . 8.966 . 48.247 . 34.539 . -1.459 -0.926 -6.340 26 . 16852 FOL CD CD CD CD . C . . N 0 . . . 1 no no . . . . 9.166 . 47.106 . 33.629 . -2.751 -0.789 -7.105 27 . 16852 FOL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 10.212 . 46.558 . 33.108 . -2.886 0.103 -7.908 28 . 16852 FOL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 8.166 . 46.393 . 33.207 . -3.751 -1.659 -6.893 29 . 16852 FOL CT CT CT CT . C . . N 0 . . . 1 no no . . . . 11.747 . 50.216 . 36.245 . 1.766 1.134 -6.410 30 . 16852 FOL O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 12.251 . 49.334 . 36.953 . 2.527 0.952 -7.331 31 . 16852 FOL O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 12.199 . 51.216 . 35.728 . 1.768 2.309 -5.761 32 . 16852 FOL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 9.814 . 58.902 . 29.755 . -1.752 1.060 8.381 33 . 16852 FOL HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 10.715 . 56.514 . 27.550 . 0.436 -0.722 10.422 34 . 16852 FOL HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 11.695 . 57.289 . 28.665 . -0.897 0.298 10.391 35 . 16852 FOL H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 8.597 . 59.543 . 34.017 . -2.580 1.985 3.957 36 . 16852 FOL H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 7.270 . 57.977 . 35.545 . -1.750 0.366 1.916 37 . 16852 FOL H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 5.956 . 58.542 . 34.618 . -0.674 1.782 2.007 38 . 16852 FOL HN0 HN0 HN0 HN0 . H . . N 0 . . . 1 no no . . . . 5.409 . 56.344 . 34.025 . 0.863 -0.536 2.490 39 . 16852 FOL H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 5.705 . 51.973 . 35.658 . 2.695 -1.663 -1.655 40 . 16852 FOL H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 4.731 . 54.251 . 35.409 . 2.242 -1.473 0.750 41 . 16852 FOL H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 8.714 . 55.832 . 34.824 . -1.081 1.097 -0.068 42 . 16852 FOL H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 9.598 . 53.645 . 35.233 . -0.633 0.918 -2.477 43 . 16852 FOL HN HN HN HN . H . . N 0 . . . 1 no no . . . . 10.110 . 51.958 . 35.410 . -0.191 0.696 -4.240 44 . 16852 FOL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 9.765 . 49.348 . 36.712 . 1.262 -0.928 -6.203 45 . 16852 FOL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 10.631 . 49.403 . 33.744 . -0.941 1.153 -6.554 46 . 16852 FOL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 11.130 . 48.150 . 34.760 . -0.295 0.099 -7.835 47 . 16852 FOL HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 8.501 . 47.963 . 35.512 . -1.013 -1.898 -6.553 48 . 16852 FOL HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 8.164 . 48.946 . 34.205 . -1.659 -0.843 -5.272 49 . 16852 FOL HOE2 HOE2 HOE2 2HOE . H . . N 0 . . . 0 no no . . . . 8.295 . 45.657 . 32.620 . -4.580 -1.571 -7.383 50 . 16852 FOL HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 13.096 . 51.432 . 35.952 . 2.377 3.009 -6.030 51 . 16852 FOL 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 . SING N1 C2 yes N 1 . 16852 FOL 2 . SING N1 C8A yes N 2 . 16852 FOL 3 . SING N1 HN1 no N 3 . 16852 FOL 4 . SING C2 NA2 no N 4 . 16852 FOL 5 . DOUB C2 N3 yes N 5 . 16852 FOL 6 . SING NA2 HN21 no N 6 . 16852 FOL 7 . SING NA2 HN22 no N 7 . 16852 FOL 8 . SING N3 C4 yes N 8 . 16852 FOL 9 . DOUB C4 O4 no N 9 . 16852 FOL 10 . SING C4 C4A yes N 10 . 16852 FOL 11 . SING C4A N5 yes N 11 . 16852 FOL 12 . DOUB C4A C8A yes N 12 . 16852 FOL 13 . DOUB N5 C6 yes N 13 . 16852 FOL 14 . SING C6 C7 yes N 14 . 16852 FOL 15 . SING C6 C9 no N 15 . 16852 FOL 16 . DOUB C7 N8 yes N 16 . 16852 FOL 17 . SING C7 H7 no N 17 . 16852 FOL 18 . SING N8 C8A yes N 18 . 16852 FOL 19 . SING C9 N10 no N 19 . 16852 FOL 20 . SING C9 H91 no N 20 . 16852 FOL 21 . SING C9 H92 no N 21 . 16852 FOL 22 . SING N10 C14 no N 22 . 16852 FOL 23 . SING N10 HN0 no N 23 . 16852 FOL 24 . DOUB C11 C12 yes N 24 . 16852 FOL 25 . SING C11 C16 yes N 25 . 16852 FOL 26 . SING C11 C no N 26 . 16852 FOL 27 . SING C12 C13 yes N 27 . 16852 FOL 28 . SING C12 H12 no N 28 . 16852 FOL 29 . DOUB C13 C14 yes N 29 . 16852 FOL 30 . SING C13 H13 no N 30 . 16852 FOL 31 . SING C14 C15 yes N 31 . 16852 FOL 32 . DOUB C15 C16 yes N 32 . 16852 FOL 33 . SING C15 H15 no N 33 . 16852 FOL 34 . SING C16 H16 no N 34 . 16852 FOL 35 . DOUB C O no N 35 . 16852 FOL 36 . SING C N no N 36 . 16852 FOL 37 . SING N CA no N 37 . 16852 FOL 38 . SING N HN no N 38 . 16852 FOL 39 . SING CA CB no N 39 . 16852 FOL 40 . SING CA CT no N 40 . 16852 FOL 41 . SING CA HA no N 41 . 16852 FOL 42 . SING CB CG no N 42 . 16852 FOL 43 . SING CB HB1 no N 43 . 16852 FOL 44 . SING CB HB2 no N 44 . 16852 FOL 45 . SING CG CD no N 45 . 16852 FOL 46 . SING CG HG1 no N 46 . 16852 FOL 47 . SING CG HG2 no N 47 . 16852 FOL 48 . DOUB CD OE1 no N 48 . 16852 FOL 49 . SING CD OE2 no N 49 . 16852 FOL 50 . SING OE2 HOE2 no N 50 . 16852 FOL 51 . DOUB CT O1 no N 51 . 16852 FOL 52 . SING CT O2 no N 52 . 16852 FOL 53 . SING O2 HO2 no N 53 . 16852 FOL stop_ save_ save_chem_comp_2'-OMe-guanosine _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2'-OMe-guanosine _Chem_comp.Entry_ID 16852 _Chem_comp.ID MG _Chem_comp.Provenance . _Chem_comp.Name 2'-OMe-guanosine _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 . _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 'not applicable' _Chem_comp.Image_file_format 'not applicable' _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_2'-deoxi-2'-fluoro-guanosine _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2'-deoxi-2'-fluoro-guanosine _Chem_comp.Entry_ID 16852 _Chem_comp.ID FG _Chem_comp.Provenance . _Chem_comp.Name 2'-deoxi-2'-fluoro-guanosine _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code FG _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 . _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 'not applicable' _Chem_comp.Image_file_format 'not applicable' _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_2'-OMe-uridine _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2'-OMe-uridine _Chem_comp.Entry_ID 16852 _Chem_comp.ID MU _Chem_comp.Provenance . _Chem_comp.Name 2'-OMe-uridine _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code MU _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 . _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 . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 'not applicable' _Chem_comp.Image_file_format 'not applicable' _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_ISIS_D2O _Sample.Sf_category sample _Sample.Sf_framecode ISIS_D2O _Sample.Entry_ID 16852 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 ISIS401156 'natural abundance' . . 1 $ISIS401156 . . 2 . . mM . . . . 16852 1 2 ISIS401157 'natural abundance' . . 2 $ISIS401157 . . 2 . . mM . . . . 16852 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16852 1 4 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 16852 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16852 1 stop_ save_ save_ISIS_H2O _Sample.Sf_category sample _Sample.Sf_framecode ISIS_H2O _Sample.Entry_ID 16852 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 ISIS401156 'natural abundance' . . 1 $ISIS401156 . . 2 . . mM . . . . 16852 2 2 ISIS401157 'natural abundance' . . 2 $ISIS401157 . . 2 . . mM . . . . 16852 2 3 H2O 'natural abundance' . . . . . . 100 . . % . . . . 16852 2 4 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 16852 2 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16852 2 stop_ save_ ####################### # Sample conditions # ####################### save_RT _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode RT _Sample_condition_list.Entry_ID 16852 _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' 20 . mM 16852 1 pH 6.8 . pH 16852 1 pressure 1 . atm 16852 1 temperature 298 . K 16852 1 stop_ save_ save_5C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 5C _Sample_condition_list.Entry_ID 16852 _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' 20 . mM 16852 2 pH 6.8 . pH 16852 2 pressure 1 . atm 16852 2 temperature 278 . K 16852 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16852 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 3.115 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16852 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16852 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 16852 _Software.ID 2 _Software.Type . _Software.Name VNMRJ _Software.Version 2.2C _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16852 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16852 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 16852 _Software.ID 3 _Software.Type . _Software.Name AMBER _Software.Version 9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 16852 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16852 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16852 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16852 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16852 _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 spectrometer_1 Varian 'Uniform NMR System' . 800 . . . 16852 1 2 spectrometer_2 Varian 'Uniform NMR System' . 600 . . . 16852 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 16852 _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 '2D DQF-COSY' no . . . . . . . . . . 1 $ISIS_D2O isotropic . . 1 $RT . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16852 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $ISIS_D2O isotropic . . 1 $RT . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16852 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $ISIS_H2O isotropic . . 1 $RT . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16852 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $ISIS_D2O isotropic . . 2 $5C . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16852 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $ISIS_H2O isotropic . . 2 $5C . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16852 1 6 '2D HP-COSY' no . . . . . . . . . . 1 $ISIS_D2O isotropic . . 1 $RT . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16852 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $ISIS_D2O anisotropic . . 1 $RT . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16852 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 16852 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.8 internal direct 1.0 . . . . . 16852 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_Shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Shifts _Assigned_chem_shift_list.Entry_ID 16852 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $RT _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.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 2 '2D 1H-1H NOESY' . . . 16852 1 3 '2D 1H-1H NOESY' . . . 16852 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 $SPARKY . . 16852 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.Ambiguity_set_ID _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 FG H1' H 1 6.167 . . 1 . . . . . 1 FG H1' . 16852 1 2 . 1 1 1 1 FG H2' H 1 5.570 . . 1 . . . . . 1 FG H2' . 16852 1 3 . 1 1 1 1 FG H3' H 1 4.688 . . 1 . . . . . 1 FG H3' . 16852 1 4 . 1 1 1 1 FG H8 H 1 8.095 . . 1 . . . . . 1 FG H8 . 16852 1 5 . 1 1 2 2 MG H1' H 1 6.033 . . 1 . . . . . 2 MG H1' . 16852 1 6 . 1 1 2 2 MG H8 H 1 7.362 . . 1 . . . . . 2 MG H8 . 16852 1 7 . 1 1 2 2 MG HM'1 H 1 3.832 . . 2 . . . . . 2 MG HM'1 . 16852 1 8 . 1 1 2 2 MG HM'2 H 1 3.832 . . 2 . . . . . 2 MG HM'2 . 16852 1 9 . 1 1 2 2 MG HM'3 H 1 3.832 . . 2 . . . . . 2 MG HM'3 . 16852 1 10 . 1 1 2 2 MG H1 H 1 12.485 . . 1 . . . . . 2 MG H1 . 16852 1 11 . 1 1 3 3 FG H1' H 1 6.131 . . 1 . . . . . 3 FG H1' . 16852 1 12 . 1 1 3 3 FG H2' H 1 5.114 . . 1 . . . . . 3 FG H2' . 16852 1 13 . 1 1 3 3 FG H8 H 1 7.205 . . 1 . . . . . 3 FG H8 . 16852 1 14 . 1 1 3 3 FG H1 H 1 13.086 . . 1 . . . . . 3 FG H1 . 16852 1 15 . 1 1 4 4 MU H1' H 1 5.719 . . 1 . . . . . 4 MU H1' . 16852 1 16 . 1 1 4 4 MU H5 H 1 5.180 . . 1 . . . . . 4 MU H5 . 16852 1 17 . 1 1 4 4 MU H6 H 1 7.773 . . 1 . . . . . 4 MU H6 . 16852 1 18 . 1 1 4 4 MU HM'1 H 1 3.673 . . 2 . . . . . 4 MU HM'1 . 16852 1 19 . 1 1 4 4 MU HM'2 H 1 3.673 . . 2 . . . . . 4 MU HM'2 . 16852 1 20 . 1 1 4 4 MU HM'3 H 1 3.673 . . 2 . . . . . 4 MU HM'3 . 16852 1 21 . 1 1 4 4 MU H3 H 1 13.308 . . 1 . . . . . 4 MU H3 . 16852 1 22 . 1 1 5 5 FOL H1' H 1 6.318 . . 1 . . . . . 5 FA H1' . 16852 1 23 . 1 1 5 5 FOL H2 H 1 6.393 . . 1 . . . . . 5 FA H2 . 16852 1 24 . 1 1 5 5 FOL H2' H 1 5.255 . . 1 . . . . . 5 FA H2' . 16852 1 25 . 1 1 5 5 FOL H3' H 1 4.825 . . 1 . . . . . 5 FA H3' . 16852 1 26 . 1 1 5 5 FOL H8 H 1 8.009 . . 1 . . . . . 5 FA H8 . 16852 1 27 . 1 1 6 6 MA H1' H 1 5.982 . . 1 . . . . . 6 MA H1' . 16852 1 28 . 1 1 6 6 MA H2 H 1 7.104 . . 1 . . . . . 6 MA H2 . 16852 1 29 . 1 1 6 6 MA H8 H 1 7.778 . . 1 . . . . . 6 MA H8 . 16852 1 30 . 1 1 6 6 MA HM'1 H 1 3.728 . . 2 . . . . . 6 MA HM'1 . 16852 1 31 . 1 1 6 6 MA HM'2 H 1 3.728 . . 2 . . . . . 6 MA HM'2 . 16852 1 32 . 1 1 6 6 MA HM'3 H 1 3.728 . . 2 . . . . . 6 MA HM'3 . 16852 1 33 . 1 1 7 7 FOL H1' H 1 6.179 . . 1 . . . . . 7 FA H1' . 16852 1 34 . 1 1 7 7 FOL H2 H 1 7.647 . . 1 . . . . . 7 FA H2 . 16852 1 35 . 1 1 7 7 FOL H2' H 1 5.026 . . 1 . . . . . 7 FA H2' . 16852 1 36 . 1 1 7 7 FOL H8 H 1 7.665 . . 1 . . . . . 7 FA H8 . 16852 1 37 . 1 1 8 8 MU H1' H 1 5.668 . . 1 . . . . . 8 MU H1' . 16852 1 38 . 1 1 8 8 MU H5 H 1 5.066 . . 1 . . . . . 8 MU H5 . 16852 1 39 . 1 1 8 8 MU H6 H 1 7.591 . . 1 . . . . . 8 MU H6 . 16852 1 40 . 1 1 8 8 MU HM'1 H 1 3.638 . . 2 . . . . . 8 MU HM'1 . 16852 1 41 . 1 1 8 8 MU HM'2 H 1 3.638 . . 2 . . . . . 8 MU HM'2 . 16852 1 42 . 1 1 8 8 MU HM'3 H 1 3.638 . . 2 . . . . . 8 MU HM'3 . 16852 1 43 . 1 1 8 8 MU H3 H 1 13.100 . . 1 . . . . . 8 MU H3 . 16852 1 44 . 1 1 9 9 FOL H1' H 1 6.366 . . 1 . . . . . 9 FA H1' . 16852 1 45 . 1 1 9 9 FOL H2 H 1 7.083 . . 1 . . . . . 9 FA H2 . 16852 1 46 . 1 1 9 9 FOL H2' H 1 5.156 . . 1 . . . . . 9 FA H2' . 16852 1 47 . 1 1 9 9 FOL H3' H 1 4.798 . . 1 . . . . . 9 FA H3' . 16852 1 48 . 1 1 9 9 FOL H8 H 1 8.058 . . 1 . . . . . 9 FA H8 . 16852 1 49 . 1 1 10 10 MC H1' H 1 5.553 . . 1 . . . . . 10 MC H1' . 16852 1 50 . 1 1 10 10 MC H5 H 1 5.244 . . 1 . . . . . 10 MC H5 . 16852 1 51 . 1 1 10 10 MC H6 H 1 7.623 . . 1 . . . . . 10 MC H6 . 16852 1 52 . 1 1 10 10 MC HM'1 H 1 3.598 . . 2 . . . . . 10 MC HM'1 . 16852 1 53 . 1 1 10 10 MC HM'2 H 1 3.598 . . 2 . . . . . 10 MC HM'2 . 16852 1 54 . 1 1 10 10 MC HM'3 H 1 3.598 . . 2 . . . . . 10 MC HM'3 . 16852 1 55 . 1 1 11 11 FOL H1' H 1 6.259 . . 1 . . . . . 11 FA H1' . 16852 1 56 . 1 1 11 11 FOL H2 H 1 7.363 . . 1 . . . . . 11 FA H2 . 16852 1 57 . 1 1 11 11 FOL H2' H 1 5.161 . . 1 . . . . . 11 FA H2' . 16852 1 58 . 1 1 11 11 FOL H3' H 1 4.760 . . 1 . . . . . 11 FA H3' . 16852 1 59 . 1 1 11 11 FOL H8 H 1 8.005 . . 1 . . . . . 11 FA H8 . 16852 1 60 . 1 1 12 12 MU H1' H 1 5.780 . . 1 . . . . . 12 MU H1' . 16852 1 61 . 1 1 12 12 MU H5 H 1 5.069 . . 1 . . . . . 12 MU H5 . 16852 1 62 . 1 1 12 12 MU H6 H 1 7.720 . . 1 . . . . . 12 MU H6 . 16852 1 63 . 1 1 12 12 MU HM'1 H 1 3.673 . . 2 . . . . . 12 MU HM'1 . 16852 1 64 . 1 1 12 12 MU HM'2 H 1 3.673 . . 2 . . . . . 12 MU HM'2 . 16852 1 65 . 1 1 12 12 MU HM'3 H 1 3.673 . . 2 . . . . . 12 MU HM'3 . 16852 1 66 . 1 1 12 12 MU H3 H 1 13.804 . . 1 . . . . . 12 MU H3 . 16852 1 67 . 1 1 13 13 FU H1' H 1 6.013 . . 1 . . . . . 13 FU H1' . 16852 1 68 . 1 1 13 13 FU H2' H 1 5.188 . . 1 . . . . . 13 FU H2' . 16852 1 69 . 1 1 13 13 FU H5 H 1 5.535 . . 1 . . . . . 13 FU H5 . 16852 1 70 . 1 1 13 13 FU H6 H 1 7.882 . . 1 . . . . . 13 FU H6 . 16852 1 71 . 1 1 13 13 FU H3 H 1 13.875 . . 1 . . . . . 13 FU H3 . 16852 1 72 . 1 1 14 14 MC H1' H 1 5.777 . . 1 . . . . . 14 MC H1' . 16852 1 73 . 1 1 14 14 MC H5 H 1 5.692 . . 1 . . . . . 14 MC H5 . 16852 1 74 . 1 1 14 14 MC H6 H 1 7.949 . . 1 . . . . . 14 MC H6 . 16852 1 75 . 1 1 14 14 MC HM'1 H 1 3.671 . . 2 . . . . . 14 MC HM'1 . 16852 1 76 . 1 1 14 14 MC HM'2 H 1 3.671 . . 2 . . . . . 14 MC HM'2 . 16852 1 77 . 1 1 14 14 MC HM'3 H 1 3.671 . . 2 . . . . . 14 MC HM'3 . 16852 1 78 . 1 1 15 15 FU H1' H 1 5.831 . . 1 . . . . . 15 FU H1' . 16852 1 79 . 1 1 15 15 FU H2' H 1 5.131 . . 1 . . . . . 15 FU H2' . 16852 1 80 . 1 1 15 15 FU H5 H 1 5.419 . . 1 . . . . . 15 FU H5 . 16852 1 81 . 1 1 15 15 FU H6 H 1 7.833 . . 1 . . . . . 15 FU H6 . 16852 1 82 . 1 1 15 15 FU H3 H 1 14.148 . . 1 . . . . . 15 FU H3 . 16852 1 83 . 1 1 16 16 MU H1' H 1 5.877 . . 1 . . . . . 16 MU H1' . 16852 1 84 . 1 1 16 16 MU H5 H 1 5.625 . . 1 . . . . . 16 MU H5 . 16852 1 85 . 1 1 16 16 MU H6 H 1 8.077 . . 1 . . . . . 16 MU H6 . 16852 1 86 . 1 1 16 16 MU HM'1 H 1 3.690 . . 2 . . . . . 16 MU HM'1 . 16852 1 87 . 1 1 16 16 MU HM'2 H 1 3.690 . . 2 . . . . . 16 MU HM'2 . 16852 1 88 . 1 1 16 16 MU HM'3 H 1 3.690 . . 2 . . . . . 16 MU HM'3 . 16852 1 89 . 1 1 16 16 MU H3 H 1 13.627 . . 1 . . . . . 16 MU H3 . 16852 1 90 . 1 1 17 17 FC H1' H 1 5.812 . . 1 . . . . . 17 FC H1' . 16852 1 91 . 1 1 17 17 FC H2' H 1 5.116 . . 1 . . . . . 17 FC H2' . 16852 1 92 . 1 1 17 17 FC H5 H 1 5.672 . . 1 . . . . . 17 FC H5 . 16852 1 93 . 1 1 17 17 FC H6 H 1 7.747 . . 1 . . . . . 17 FC H6 . 16852 1 94 . 1 1 18 18 MA H1' H 1 6.082 . . 1 . . . . . 18 MA H1' . 16852 1 95 . 1 1 18 18 MA H2 H 1 7.409 . . 1 . . . . . 18 MA H2 . 16852 1 96 . 1 1 18 18 MA H8 H 1 8.092 . . 1 . . . . . 18 MA H8 . 16852 1 97 . 1 1 18 18 MA HM'1 H 1 3.743 . . 2 . . . . . 18 MA HM'1 . 16852 1 98 . 1 1 18 18 MA HM'2 H 1 3.743 . . 2 . . . . . 18 MA HM'2 . 16852 1 99 . 1 1 18 18 MA HM'3 H 1 3.743 . . 2 . . . . . 18 MA HM'3 . 16852 1 100 . 1 1 19 19 FU H1' H 1 5.826 . . 1 . . . . . 19 FU H1' . 16852 1 101 . 1 1 19 19 FU H2' H 1 4.954 . . 1 . . . . . 19 FU H2' . 16852 1 102 . 1 1 19 19 FU H5 H 1 5.096 . . 1 . . . . . 19 FU H5 . 16852 1 103 . 1 1 19 19 FU H6 H 1 7.269 . . 1 . . . . . 19 FU H6 . 16852 1 104 . 1 1 20 20 MU H1' H 1 5.667 . . 1 . . . . . 20 MU H1' . 16852 1 105 . 1 1 20 20 MU H5 H 1 5.598 . . 1 . . . . . 20 MU H5 . 16852 1 106 . 1 1 20 20 MU H6 H 1 7.617 . . 1 . . . . . 20 MU H6 . 16852 1 107 . 1 1 20 20 MU HM'1 H 1 3.362 . . 2 . . . . . 20 MU HM'1 . 16852 1 108 . 1 1 20 20 MU HM'2 H 1 3.362 . . 2 . . . . . 20 MU HM'2 . 16852 1 109 . 1 1 20 20 MU HM'3 H 1 3.362 . . 2 . . . . . 20 MU HM'3 . 16852 1 110 . 1 1 21 21 FU H1' H 1 5.856 . . 1 . . . . . 21 FU H1' . 16852 1 111 . 1 1 21 21 FU H2' H 1 4.984 . . 1 . . . . . 21 FU H2' . 16852 1 112 . 1 1 21 21 FU H3' H 1 4.288 . . 1 . . . . . 21 FU H3' . 16852 1 113 . 1 1 21 21 FU H5 H 1 5.676 . . 1 . . . . . 21 FU H5 . 16852 1 114 . 1 1 21 21 FU H6 H 1 7.670 . . 1 . . . . . 21 FU H6 . 16852 1 115 . 2 2 1 1 MA H1' H 1 6.187 . . 1 . . . . . 22 MA H1' . 16852 1 116 . 2 2 1 1 MA H2 H 1 7.902 . . 1 . . . . . 22 MA H2 . 16852 1 117 . 2 2 1 1 MA H2' H 1 4.791 . . 1 . . . . . 22 MA H2' . 16852 1 118 . 2 2 1 1 MA H8 H 1 8.697 . . 1 . . . . . 22 MA H8 . 16852 1 119 . 2 2 1 1 MA HM'1 H 1 3.803 . . 2 . . . . . 22 MA HM'1 . 16852 1 120 . 2 2 1 1 MA HM'2 H 1 3.803 . . 2 . . . . . 22 MA HM'2 . 16852 1 121 . 2 2 1 1 MA HM'3 H 1 3.803 . . 2 . . . . . 22 MA HM'3 . 16852 1 122 . 2 2 2 2 FU H1' H 1 5.932 . . 1 . . . . . 23 FU H1' . 16852 1 123 . 2 2 2 2 FU H2' H 1 5.418 . . 1 . . . . . 23 FU H2' . 16852 1 124 . 2 2 2 2 FU H3' H 1 4.613 . . 1 . . . . . 23 FU H3' . 16852 1 125 . 2 2 2 2 FU H5 H 1 5.174 . . 1 . . . . . 23 FU H5 . 16852 1 126 . 2 2 2 2 FU H6 H 1 7.562 . . 1 . . . . . 23 FU H6 . 16852 1 127 . 2 2 3 3 MG H1' H 1 6.007 . . 1 . . . . . 24 MG H1' . 16852 1 128 . 2 2 3 3 MG H8 H 1 7.638 . . 1 . . . . . 24 MG H8 . 16852 1 129 . 2 2 3 3 MG HM'1 H 1 3.808 . . 2 . . . . . 24 MG HM'1 . 16852 1 130 . 2 2 3 3 MG HM'2 H 1 3.808 . . 2 . . . . . 24 MG HM'2 . 16852 1 131 . 2 2 3 3 MG HM'3 H 1 3.808 . . 2 . . . . . 24 MG HM'3 . 16852 1 132 . 2 2 3 3 MG H1 H 1 11.456 . . 1 . . . . . 24 MG H1 . 16852 1 133 . 2 2 4 4 FOL H1' H 1 6.149 . . 1 . . . . . 25 FA H1' . 16852 1 134 . 2 2 4 4 FOL H2 H 1 7.038 . . 1 . . . . . 25 FA H2 . 16852 1 135 . 2 2 4 4 FOL H2' H 1 5.217 . . 1 . . . . . 25 FA H2' . 16852 1 136 . 2 2 4 4 FOL H3' H 1 4.742 . . 1 . . . . . 25 FA H3' . 16852 1 137 . 2 2 4 4 FOL H8 H 1 7.641 . . 1 . . . . . 25 FA H8 . 16852 1 138 . 2 2 5 5 MA H1' H 1 6.075 . . 1 . . . . . 26 MA H1' . 16852 1 139 . 2 2 5 5 MA H2 H 1 7.391 . . 1 . . . . . 26 MA H2 . 16852 1 140 . 2 2 5 5 MA H8 H 1 7.663 . . 1 . . . . . 26 MA H8 . 16852 1 141 . 2 2 5 5 MA HM'1 H 1 3.752 . . 2 . . . . . 26 MA HM'1 . 16852 1 142 . 2 2 5 5 MA HM'2 H 1 3.752 . . 2 . . . . . 26 MA HM'2 . 16852 1 143 . 2 2 5 5 MA HM'3 H 1 3.752 . . 2 . . . . . 26 MA HM'3 . 16852 1 144 . 2 2 6 6 FG H1' H 1 5.877 . . 1 . . . . . 27 FG H1' . 16852 1 145 . 2 2 6 6 FG H2' H 1 5.124 . . 1 . . . . . 27 FG H2' . 16852 1 146 . 2 2 6 6 FG H3' H 1 4.516 . . 1 . . . . . 27 FG H3' . 16852 1 147 . 2 2 6 6 FG H8 H 1 6.963 . . 1 . . . . . 27 FG H8 . 16852 1 148 . 2 2 6 6 FG H1 H 1 12.446 . . 1 . . . . . 27 FG H1 . 16852 1 149 . 2 2 7 7 MA H1' H 1 6.027 . . 1 . . . . . 28 MA H1' . 16852 1 150 . 2 2 7 7 MA H2 H 1 7.223 . . 1 . . . . . 28 MA H2 . 16852 1 151 . 2 2 7 7 MA H8 H 1 7.690 . . 1 . . . . . 28 MA H8 . 16852 1 152 . 2 2 7 7 MA HM'1 H 1 3.770 . . 2 . . . . . 28 MA HM'1 . 16852 1 153 . 2 2 7 7 MA HM'2 H 1 3.770 . . 2 . . . . . 28 MA HM'2 . 16852 1 154 . 2 2 7 7 MA HM'3 H 1 3.770 . . 2 . . . . . 28 MA HM'3 . 16852 1 155 . 2 2 8 8 FOL H1' H 1 6.220 . . 1 . . . . . 29 FA H1' . 16852 1 156 . 2 2 8 8 FOL H2 H 1 7.722 . . 1 . . . . . 29 FA H2 . 16852 1 157 . 2 2 8 8 FOL H2' H 1 5.120 . . 1 . . . . . 29 FA H2' . 16852 1 158 . 2 2 8 8 FOL H8 H 1 7.617 . . 1 . . . . . 29 FA H8 . 16852 1 159 . 2 2 9 9 MU H1' H 1 5.694 . . 1 . . . . . 30 MU H1' . 16852 1 160 . 2 2 9 9 MU H5 H 1 5.025 . . 1 . . . . . 30 MU H5 . 16852 1 161 . 2 2 9 9 MU H6 H 1 7.531 . . 1 . . . . . 30 MU H6 . 16852 1 162 . 2 2 9 9 MU HM'1 H 1 3.678 . . 2 . . . . . 30 MU HM'1 . 16852 1 163 . 2 2 9 9 MU HM'2 H 1 3.678 . . 2 . . . . . 30 MU HM'2 . 16852 1 164 . 2 2 9 9 MU HM'3 H 1 3.678 . . 2 . . . . . 30 MU HM'3 . 16852 1 165 . 2 2 9 9 MU H3 H 1 13.333 . . 1 . . . . . 30 MU H3 . 16852 1 166 . 2 2 10 10 FG H1' H 1 6.197 . . 1 . . . . . 31 FG H1' . 16852 1 167 . 2 2 10 10 FG H2' H 1 5.096 . . 1 . . . . . 31 FG H2' . 16852 1 168 . 2 2 10 10 FG H8 H 1 7.627 . . 1 . . . . . 31 FG H8 . 16852 1 169 . 2 2 10 10 FG H1 H 1 12.478 . . 1 . . . . . 31 FG H1 . 16852 1 170 . 2 2 11 11 MU H1' H 1 5.670 . . 1 . . . . . 32 MU H1' . 16852 1 171 . 2 2 11 11 MU H5 H 1 5.235 . . 1 . . . . . 32 MU H5 . 16852 1 172 . 2 2 11 11 MU H6 H 1 7.803 . . 1 . . . . . 32 MU H6 . 16852 1 173 . 2 2 11 11 MU HM'1 H 1 3.654 . . 2 . . . . . 32 MU HM'1 . 16852 1 174 . 2 2 11 11 MU HM'2 H 1 3.654 . . 2 . . . . . 32 MU HM'2 . 16852 1 175 . 2 2 11 11 MU HM'3 H 1 3.654 . . 2 . . . . . 32 MU HM'3 . 16852 1 176 . 2 2 11 11 MU H3 H 1 13.246 . . 1 . . . . . 32 MU H3 . 16852 1 177 . 2 2 12 12 FOL H1' H 1 6.395 . . 1 . . . . . 33 FA H1' . 16852 1 178 . 2 2 12 12 FOL H2 H 1 7.051 . . 1 . . . . . 33 FA H2 . 16852 1 179 . 2 2 12 12 FOL H2' H 1 5.181 . . 1 . . . . . 33 FA H2' . 16852 1 180 . 2 2 12 12 FOL H3' H 1 4.755 . . 1 . . . . . 33 FA H3' . 16852 1 181 . 2 2 12 12 FOL H8 H 1 8.095 . . 1 . . . . . 33 FA H8 . 16852 1 182 . 2 2 13 13 MU H1' H 1 5.710 . . 1 . . . . . 34 MU H1' . 16852 1 183 . 2 2 13 13 MU H5 H 1 5.077 . . 1 . . . . . 34 MU H5 . 16852 1 184 . 2 2 13 13 MU H6 H 1 7.693 . . 1 . . . . . 34 MU H6 . 16852 1 185 . 2 2 13 13 MU HM'1 H 1 3.644 . . 2 . . . . . 34 MU HM'1 . 16852 1 186 . 2 2 13 13 MU HM'2 H 1 3.644 . . 2 . . . . . 34 MU HM'2 . 16852 1 187 . 2 2 13 13 MU HM'3 H 1 3.644 . . 2 . . . . . 34 MU HM'3 . 16852 1 188 . 2 2 13 13 MU H3 H 1 13.733 . . 1 . . . . . 34 MU H3 . 16852 1 189 . 2 2 14 14 FU H1' H 1 6.008 . . 1 . . . . . 35 FU H1' . 16852 1 190 . 2 2 14 14 FU H2' H 1 5.101 . . 1 . . . . . 35 FU H2' . 16852 1 191 . 2 2 14 14 FU H5 H 1 5.557 . . 1 . . . . . 35 FU H5 . 16852 1 192 . 2 2 14 14 FU H6 H 1 7.880 . . 1 . . . . . 35 FU H6 . 16852 1 193 . 2 2 14 14 FU H3 H 1 13.930 . . 1 . . . . . 35 FU H3 . 16852 1 194 . 2 2 15 15 MU H1' H 1 5.848 . . 1 . . . . . 36 MU H1' . 16852 1 195 . 2 2 15 15 MU H5 H 1 5.672 . . 1 . . . . . 36 MU H5 . 16852 1 196 . 2 2 15 15 MU H6 H 1 8.078 . . 1 . . . . . 36 MU H6 . 16852 1 197 . 2 2 15 15 MU HM'1 H 1 3.663 . . 2 . . . . . 36 MU HM'1 . 16852 1 198 . 2 2 15 15 MU HM'2 H 1 3.663 . . 2 . . . . . 36 MU HM'2 . 16852 1 199 . 2 2 15 15 MU HM'3 H 1 3.663 . . 2 . . . . . 36 MU HM'3 . 16852 1 200 . 2 2 15 15 MU H3 H 1 12.889 . . 1 . . . . . 36 MU H3 . 16852 1 201 . 2 2 16 16 FOL H1' H 1 6.347 . . 1 . . . . . 37 FA H1' . 16852 1 202 . 2 2 16 16 FOL H2 H 1 7.098 . . 1 . . . . . 37 FA H2 . 16852 1 203 . 2 2 16 16 FOL H2' H 1 5.143 . . 1 . . . . . 37 FA H2' . 16852 1 204 . 2 2 16 16 FOL H3' H 1 4.852 . . 1 . . . . . 37 FA H3' . 16852 1 205 . 2 2 16 16 FOL H8 H 1 8.196 . . 1 . . . . . 37 FA H8 . 16852 1 206 . 2 2 17 17 MC H1' H 1 5.612 . . 1 . . . . . 38 MC H1' . 16852 1 207 . 2 2 17 17 MC H5 H 1 5.243 . . 1 . . . . . 38 MC H5 . 16852 1 208 . 2 2 17 17 MC H6 H 1 7.650 . . 1 . . . . . 38 MC H6 . 16852 1 209 . 2 2 17 17 MC HM'1 H 1 3.579 . . 2 . . . . . 38 MC HM'1 . 16852 1 210 . 2 2 17 17 MC HM'2 H 1 3.579 . . 2 . . . . . 38 MC HM'2 . 16852 1 211 . 2 2 17 17 MC HM'3 H 1 3.579 . . 2 . . . . . 38 MC HM'3 . 16852 1 212 . 2 2 18 18 FC H1' H 1 5.798 . . 1 . . . . . 39 FC H1' . 16852 1 213 . 2 2 18 18 FC H2' H 1 5.056 . . 1 . . . . . 39 FC H2' . 16852 1 214 . 2 2 18 18 FC H5 H 1 5.415 . . 1 . . . . . 39 FC H5 . 16852 1 215 . 2 2 18 18 FC H6 H 1 7.649 . . 1 . . . . . 39 FC H6 . 16852 1 216 . 2 2 19 19 MC H1' H 1 5.720 . . 1 . . . . . 40 MC H1' . 16852 1 217 . 2 2 19 19 MC H5 H 1 5.446 . . 1 . . . . . 40 MC H5 . 16852 1 218 . 2 2 19 19 MC H6 H 1 7.592 . . 1 . . . . . 40 MC H6 . 16852 1 219 . 2 2 19 19 MC HM'1 H 1 3.639 . . 2 . . . . . 40 MC HM'1 . 16852 1 220 . 2 2 19 19 MC HM'2 H 1 3.639 . . 2 . . . . . 40 MC HM'2 . 16852 1 221 . 2 2 19 19 MC HM'3 H 1 3.639 . . 2 . . . . . 40 MC HM'3 . 16852 1 222 . 2 2 20 20 FU H1' H 1 5.822 . . 1 . . . . . 41 FU H1' . 16852 1 223 . 2 2 20 20 FU H2' H 1 4.918 . . 1 . . . . . 41 FU H2' . 16852 1 224 . 2 2 20 20 FU H5 H 1 5.562 . . 1 . . . . . 41 FU H5 . 16852 1 225 . 2 2 20 20 FU H6 H 1 7.590 . . 1 . . . . . 41 FU H6 . 16852 1 226 . 2 2 21 21 MU H1' H 1 5.889 . . 1 . . . . . 42 MU H1' . 16852 1 227 . 2 2 21 21 MU H5 H 1 5.754 . . 1 . . . . . 42 MU H5 . 16852 1 228 . 2 2 21 21 MU H6 H 1 7.745 . . 1 . . . . . 42 MU H6 . 16852 1 229 . 2 2 21 21 MU HM'1 H 1 3.397 . . 2 . . . . . 42 MU HM'1 . 16852 1 230 . 2 2 21 21 MU HM'2 H 1 3.397 . . 2 . . . . . 42 MU HM'2 . 16852 1 231 . 2 2 21 21 MU HM'3 H 1 3.397 . . 2 . . . . . 42 MU HM'3 . 16852 1 stop_ save_