data_36378 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36378 _Entry.Title ; NMR solution structures of the DNA minidumbbell formed by 5'-mCTTGXmCTTG-3' ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-12 _Entry.Accession_date 2021-02-10 _Entry.Last_release_date 2021-02-10 _Entry.Original_release_date 2021-02-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.6.0 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 . _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.ORCID _Entry_author.Entry_ID 1 L. Wan L. . . . 36378 2 P. Guo P. . . . 36378 3 S. Lam S. L. . . 36378 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 5-methylcytosine . 36378 DNA . 36378 'abasic site' . 36378 minidumbbell . 36378 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36378 spectral_peak_list 1 36378 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 102 36378 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 . . 2022-12-08 2020-09-12 update BMRB 'update entry citation' 36378 1 . . 2021-08-02 2020-09-12 original author 'original release' 36378 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36379 'NMR solution structures of the DNA minidumbbell formed by two CmCTG repeats at pH 5' 36378 BMRB 36380 'NMR solution structures of the DNA minidumbbell formed by two CCTG repeats at pH 5' 36378 PDB 7D0X 'BMRB Entry Tracking System' 36378 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36378 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33501691 _Citation.DOI 10.1002/chem.202005410 _Citation.Full_citation . _Citation.Title ; 5-Methylcytosine Substantially Enhances the Thermal Stability of DNA Minidumbbell ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full 'Chemistry (Weinheim an der Bergstrasse, Germany)' _Citation.Journal_volume 27 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0947-6539 _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 6740 _Citation.Page_last 6747 _Citation.Year 2021 _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 Liqi Wan L. . . . 36378 1 2 Jie Yi J. . . . 36378 1 3 Sik Lam S. L. . . 36378 1 4 Hung Lee H. K. . . 36378 1 5 Pei Guo P. . . . 36378 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36378 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*(MCY)P*TP*TP*GP*(3DR)P*(5CM)P*TP*TP*G)-3')" _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 . _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 unit_1 1 $entity_1 A A yes . . . . . . 36378 1 2 unit_2 2 $entity_NA B A no . . . . . . 36378 1 3 unit_3 2 $entity_NA C A no . . . . . . 36378 1 4 unit_4 2 $entity_NA D A no . . . . . . 36378 1 5 unit_5 2 $entity_NA E A no . . . . . . 36378 1 6 unit_6 2 $entity_NA F A no . . . . . . 36378 1 7 unit_7 2 $entity_NA G A no . . . . . . 36378 1 8 unit_8 2 $entity_NA H A no . . . . . . 36378 1 9 unit_9 2 $entity_NA I A no . . . . . . 36378 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36378 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*(MCY)P*TP*TP*GP*(3DR)P*(5CM)P*TP*TP*G)-3')" _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XTTGXXTTG ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2536.759 _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 1 MCY . 36378 1 2 2 DT . 36378 1 3 3 DT . 36378 1 4 4 DG . 36378 1 5 5 3DR . 36378 1 6 6 5CM . 36378 1 7 7 DT . 36378 1 8 8 DT . 36378 1 9 9 DG . 36378 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 . MCY 1 1 36378 1 . DT 2 2 36378 1 . DT 3 3 36378 1 . DG 4 4 36378 1 . 3DR 5 5 36378 1 . 5CM 6 6 36378 1 . DT 7 7 36378 1 . DT 8 8 36378 1 . DG 9 9 36378 1 stop_ save_ save_entity_NA _Entity.Sf_category entity _Entity.Sf_framecode entity_NA _Entity.Entry_ID 36378 _Entity.ID 2 _Entity.BMRB_code NA _Entity.Name 'SODIUM ION' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID NA _Entity.Nonpolymer_comp_label $chem_comp_NA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 22.990 _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 'SODIUM ION' BMRB 36378 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'SODIUM ION' BMRB 36378 2 NA 'Three letter code' 36378 2 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 1 NA $chem_comp_NA 36378 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 36378 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 36378 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 36378 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 36378 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_3DR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3DR _Chem_comp.Entry_ID 36378 _Chem_comp.ID 3DR _Chem_comp.Provenance PDB _Chem_comp.Name 1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 3DR _Chem_comp.PDB_code 3DR _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 . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code 3DR _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11O6P/c6-4-1-2-10-5(4)3-11-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/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 'ABASIC DIDEOXYRIBOSE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 O6 P' _Chem_comp.Formula_weight 198.111 _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 1QUM _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 BVOBPNSQIRMLCA-CRCLSJGQSA-N InChIKey InChI 1.03 36378 3DR C1COC(C1O)COP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 36378 3DR C1CO[C@@H]([C@H]1O)COP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36378 3DR InChI=1S/C5H11O6P/c6-4-1-2-10-5(4)3-11-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/m0/s1 InChI InChI 1.03 36378 3DR O=P(OCC1OCCC1O)(O)O SMILES ACDLabs 10.04 36378 3DR O[C@H]1CCO[C@@H]1CO[P](O)(O)=O SMILES_CANONICAL CACTVS 3.341 36378 3DR O[CH]1CCO[CH]1CO[P](O)(O)=O SMILES CACTVS 3.341 36378 3DR 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 1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol 'SYSTEMATIC NAME' ACDLabs 10.04 36378 3DR '[(2R,3S)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36378 3DR 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 O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 112.167 . 6.416 . 10.589 . -0.442 0.550 -0.918 1 . 36378 3DR P P P P . P . . N 0 . . . 1 no no . . . . 112.629 . 4.952 . 10.119 . -0.015 -0.051 -2.349 2 . 36378 3DR OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 114.115 . 4.865 . 10.298 . -0.290 -1.505 -2.375 3 . 36378 3DR OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 111.840 . 3.992 . 10.990 . -0.861 0.675 -3.510 4 . 36378 3DR OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 112.197 . 4.879 . 8.655 . 1.556 0.202 -2.590 5 . 36378 3DR C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 111.338 . 8.596 . 14.187 . -0.260 -0.503 3.709 6 . 36378 3DR C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 112.570 . 6.867 . 11.902 . 0.338 -0.131 0.065 7 . 36378 3DR C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 112.284 . 8.336 . 12.033 . -0.020 0.396 1.456 8 . 36378 3DR O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 110.865 . 8.573 . 11.860 . -1.415 0.144 1.745 9 . 36378 3DR C1' C1' C1' C1* . C . . N 0 . . . 1 no no . . . . 110.237 . 8.649 . 13.126 . -1.525 0.209 3.184 10 . 36378 3DR C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 112.551 . 8.990 . 13.382 . 0.751 -0.377 2.548 11 . 36378 3DR O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 112.665 . 10.395 . 13.264 . 1.902 0.360 2.965 12 . 36378 3DR HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 112.113 . 3.125 . 10.711 . -0.575 0.287 -4.349 13 . 36378 3DR HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 112.470 . 4.012 . 8.376 . 1.691 1.159 -2.566 14 . 36378 3DR H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . 111.151 . 9.211 . 15.097 . -0.471 -1.552 3.918 15 . 36378 3DR H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . 111.424 . 7.628 . 14.734 . 0.117 -0.004 4.601 16 . 36378 3DR H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 112.097 . 6.270 . 12.716 . 1.397 0.042 -0.126 17 . 36378 3DR H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 113.635 . 6.622 . 12.124 . 0.130 -1.200 0.017 18 . 36378 3DR H4'1 H4'1 H4'1 1H4* . H . . N 0 . . . 0 no no . . . . 112.973 . 8.768 . 11.270 . 0.194 1.462 1.524 19 . 36378 3DR H1'1 H1'1 H1'1 1H1* . H . . N 0 . . . 0 no no . . . . 109.454 . 7.868 . 13.271 . -2.422 -0.312 3.519 20 . 36378 3DR H1'2 H1'2 H1'2 2H1* . H . . N 0 . . . 0 no no . . . . 109.574 . 9.539 . 13.230 . -1.542 1.246 3.517 21 . 36378 3DR H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 113.511 . 8.666 . 13.847 . 1.041 -1.363 2.185 22 . 36378 3DR HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 no yes . . . . 113.429 . 10.643 . 12.756 . 2.325 -0.154 3.665 23 . 36378 3DR 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 O5' P no N 1 . 36378 3DR 2 . SING O5' C5' no N 2 . 36378 3DR 3 . DOUB P OP1 no N 3 . 36378 3DR 4 . SING P OP2 no N 4 . 36378 3DR 5 . SING P OP3 no N 5 . 36378 3DR 6 . SING OP2 HOP2 no N 6 . 36378 3DR 7 . SING OP3 HOP3 no N 7 . 36378 3DR 8 . SING C2' C1' no N 8 . 36378 3DR 9 . SING C2' C3' no N 9 . 36378 3DR 10 . SING C2' H2' no N 10 . 36378 3DR 11 . SING C2' H2'' no N 11 . 36378 3DR 12 . SING C5' C4' no N 12 . 36378 3DR 13 . SING C5' H5' no N 13 . 36378 3DR 14 . SING C5' H5'' no N 14 . 36378 3DR 15 . SING C4' O4' no N 15 . 36378 3DR 16 . SING C4' C3' no N 16 . 36378 3DR 17 . SING C4' H4'1 no N 17 . 36378 3DR 18 . SING O4' C1' no N 18 . 36378 3DR 19 . SING C1' H1'1 no N 19 . 36378 3DR 20 . SING C1' H1'2 no N 20 . 36378 3DR 21 . SING C3' O3' no N 21 . 36378 3DR 22 . SING C3' H3' no N 22 . 36378 3DR 23 . SING O3' HO3' no N 23 . 36378 3DR stop_ save_ save_chem_comp_5CM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5CM _Chem_comp.Entry_ID 36378 _Chem_comp.ID 5CM _Chem_comp.Provenance PDB _Chem_comp.Name 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 5CM _Chem_comp.PDB_code 5CM _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 . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code 5CM _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/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 DC _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 no _Chem_comp.Formula 'C10 H16 N3 O7 P' _Chem_comp.Formula_weight 321.224 _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 1BSU _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 CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 36378 5CM CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36378 5CM CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N SMILES_CANONICAL CACTVS 3.341 36378 5CM CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N SMILES CACTVS 3.341 36378 5CM ; InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 ; InChI InChI 1.03 36378 5CM O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C SMILES ACDLabs 10.04 36378 5CM RGDVNLHBCKWZDA-XLPZGREQSA-N InChIKey InChI 1.03 36378 5CM 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 "2'-deoxy-5-methylcytidine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 36378 5CM '[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36378 5CM 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 no no . . . . -6.764 . 4.376 . -2.686 . -0.347 -0.407 2.286 1 . 36378 5CM C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -6.371 . 3.063 . -2.997 . 0.114 0.856 2.277 2 . 36378 5CM N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -6.060 . 2.741 . -4.275 . 0.826 1.335 3.296 3 . 36378 5CM C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -6.146 . 3.660 . -5.224 . 1.094 0.576 4.351 4 . 36378 5CM C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -6.585 . 5.001 . -4.944 . 0.629 -0.754 4.388 5 . 36378 5CM C5A C5A C5A C5A . C . . N 0 . . . 1 no no . . . . -6.653 . 5.992 . -6.052 . 0.927 -1.635 5.574 6 . 36378 5CM C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -6.901 . 5.303 . -3.678 . -0.093 -1.226 3.345 7 . 36378 5CM O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -6.317 . 2.232 . -2.087 . -0.124 1.575 1.321 8 . 36378 5CM N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . -5.804 . 3.305 . -6.460 . 1.831 1.081 5.397 9 . 36378 5CM C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -6.948 . 4.750 . -1.277 . -1.128 -0.905 1.151 10 . 36378 5CM C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . -5.910 . 5.808 . -1.036 . -2.394 -0.046 0.969 11 . 36378 5CM C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -6.658 . 7.044 . -0.587 . -2.274 0.504 -0.472 12 . 36378 5CM C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -8.122 . 6.650 . -0.467 . -1.288 -0.498 -1.122 13 . 36378 5CM O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -8.222 . 5.359 . -1.127 . -0.358 -0.798 -0.057 14 . 36378 5CM O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -5.995 . 7.611 . 0.520 . -3.540 0.478 -1.135 15 . 36378 5CM C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -8.971 . 7.591 . -1.284 . -0.566 0.146 -2.307 16 . 36378 5CM O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -8.233 . 8.001 . -2.450 . 0.336 -0.797 -2.887 17 . 36378 5CM P P P P . P . . N 0 . . . 1 no no . . . . -8.823 . 9.079 . -3.449 . 1.057 -0.055 -4.120 18 . 36378 5CM OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -7.912 . 9.098 . -4.649 . 1.787 1.131 -3.623 19 . 36378 5CM OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -9.120 . 10.362 . -2.728 . 2.093 -1.067 -4.824 20 . 36378 5CM OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -10.237 . 8.438 . -3.818 . -0.052 0.406 -5.191 21 . 36378 5CM H5A1 H5A1 H5A1 1H5A . H . . N 0 . . . 0 no no . . . . -6.993 . 7.031 . -5.835 . 1.516 -1.077 6.302 22 . 36378 5CM H5A2 H5A2 H5A2 2H5A . H . . N 0 . . . 0 no no . . . . -5.656 . 6.039 . -6.550 . -0.008 -1.956 6.032 23 . 36378 5CM H5A3 H5A3 H5A3 3H5A . H . . N 0 . . . 0 no no . . . . -7.286 . 5.572 . -6.867 . 1.489 -2.509 5.245 24 . 36378 5CM H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -7.274 . 6.316 . -3.452 . -0.463 -2.240 3.352 25 . 36378 5CM HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 no no . . . . -5.870 . 4.013 . -7.191 . 2.155 1.995 5.365 26 . 36378 5CM HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 no no . . . . -6.344 . 2.484 . -6.736 . 2.025 0.524 6.167 27 . 36378 5CM H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -6.867 . 3.876 . -0.588 . -1.408 -1.945 1.322 28 . 36378 5CM H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . -5.112 . 5.491 . -0.324 . -3.290 -0.659 1.069 29 . 36378 5CM H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . -5.247 . 5.986 . -1.915 . -2.408 0.771 1.690 30 . 36378 5CM H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -6.660 . 7.896 . -1.305 . -1.859 1.512 -0.470 31 . 36378 5CM H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -8.450 . 6.655 . 0.598 . -1.810 -1.400 -1.438 32 . 36378 5CM HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no yes . . . . -6.464 . 8.387 . 0.801 . -4.133 1.051 -0.629 33 . 36378 5CM H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -9.962 . 7.150 . -1.543 . -1.297 0.456 -3.053 34 . 36378 5CM H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -9.336 . 8.459 . -0.686 . -0.008 1.017 -1.962 35 . 36378 5CM HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . -9.473 . 11.008 . -3.327 . 2.502 -0.585 -5.555 36 . 36378 5CM HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . -10.590 . 9.084 . -4.417 . -0.504 -0.394 -5.489 37 . 36378 5CM 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 no N 1 . 36378 5CM 2 . SING N1 C6 no N 2 . 36378 5CM 3 . SING N1 C1' no N 3 . 36378 5CM 4 . SING C2 N3 no N 4 . 36378 5CM 5 . DOUB C2 O2 no N 5 . 36378 5CM 6 . DOUB N3 C4 no N 6 . 36378 5CM 7 . SING C4 C5 no N 7 . 36378 5CM 8 . SING C4 N4 no N 8 . 36378 5CM 9 . SING C5 C5A no N 9 . 36378 5CM 10 . DOUB C5 C6 no N 10 . 36378 5CM 11 . SING C5A H5A1 no N 11 . 36378 5CM 12 . SING C5A H5A2 no N 12 . 36378 5CM 13 . SING C5A H5A3 no N 13 . 36378 5CM 14 . SING C6 H6 no N 14 . 36378 5CM 15 . SING N4 HN41 no N 15 . 36378 5CM 16 . SING N4 HN42 no N 16 . 36378 5CM 17 . SING C1' C2' no N 17 . 36378 5CM 18 . SING C1' O4' no N 18 . 36378 5CM 19 . SING C1' H1' no N 19 . 36378 5CM 20 . SING C2' C3' no N 20 . 36378 5CM 21 . SING C2' H2' no N 21 . 36378 5CM 22 . SING C2' H2'' no N 22 . 36378 5CM 23 . SING C3' C4' no N 23 . 36378 5CM 24 . SING C3' O3' no N 24 . 36378 5CM 25 . SING C3' H3' no N 25 . 36378 5CM 26 . SING C4' O4' no N 26 . 36378 5CM 27 . SING C4' C5' no N 27 . 36378 5CM 28 . SING C4' H4' no N 28 . 36378 5CM 29 . SING O3' HO3' no N 29 . 36378 5CM 30 . SING C5' O5' no N 30 . 36378 5CM 31 . SING C5' H5' no N 31 . 36378 5CM 32 . SING C5' H5'' no N 32 . 36378 5CM 33 . SING O5' P no N 33 . 36378 5CM 34 . DOUB P OP1 no N 34 . 36378 5CM 35 . SING P OP2 no N 35 . 36378 5CM 36 . SING P OP3 no N 36 . 36378 5CM 37 . SING OP2 HOP2 no N 37 . 36378 5CM 38 . SING OP3 HOP3 no N 38 . 36378 5CM stop_ save_ save_chem_comp_MCY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MCY _Chem_comp.Entry_ID 36378 _Chem_comp.ID MCY _Chem_comp.Provenance PDB _Chem_comp.Name 5-METHYL-2'-DEOXYCYTIDINE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code MCY _Chem_comp.PDB_code MCY _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 . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code MCY _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/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 DC _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 no _Chem_comp.Formula 'C10 H15 N3 O4' _Chem_comp.Formula_weight 241.244 _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 1BAE _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 CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)O SMILES 'OpenEye OEToolkits' 1.5.0 36378 MCY CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36378 MCY CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1N SMILES_CANONICAL CACTVS 3.341 36378 MCY CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)N=C1N SMILES CACTVS 3.341 36378 MCY InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1 InChI InChI 1.03 36378 MCY LUCHPKXVUGJYGU-XLPZGREQSA-N InChIKey InChI 1.03 36378 MCY O=C1N=C(N)C(=CN1C2OC(C(O)C2)CO)C SMILES ACDLabs 10.04 36378 MCY 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 2'-deoxy-5-methylcytidine 'SYSTEMATIC NAME' ACDLabs 10.04 36378 MCY 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidin-2-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36378 MCY 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 no no . . . . -1.370 . -2.857 . 2.172 . -0.251 -0.396 0.778 1 . 36378 MCY C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -1.405 . -2.042 . 1.062 . 0.163 0.872 0.950 2 . 36378 MCY N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -1.369 . -0.699 . 1.266 . 0.446 1.345 2.162 3 . 36378 MCY C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -1.305 . -0.178 . 2.504 . 0.321 0.575 3.236 4 . 36378 MCY C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -1.275 . -0.990 . 3.583 . -0.104 -0.760 3.090 5 . 36378 MCY C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -1.310 . -2.321 . 3.417 . -0.388 -1.226 1.850 6 . 36378 MCY O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -1.470 . -2.524 . -0.068 . 0.280 1.601 -0.020 7 . 36378 MCY N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . -1.260 . 1.146 . 2.657 . 0.617 1.075 4.483 8 . 36378 MCY C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -1.357 . -4.320 . 1.958 . -0.555 -0.887 -0.567 9 . 36378 MCY C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 0.040 . -4.872 . 2.183 . -1.679 -0.039 -1.192 10 . 36378 MCY C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -0.044 . -5.804 . 3.364 . -1.049 0.531 -2.486 11 . 36378 MCY C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -1.528 . -5.972 . 3.655 . 0.121 -0.452 -2.738 12 . 36378 MCY O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -2.251 . -4.994 . 2.872 . 0.601 -0.756 -1.409 13 . 36378 MCY O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 0.577 . -7.062 . 3.074 . -1.984 0.500 -3.566 14 . 36378 MCY C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -1.812 . -5.792 . 5.143 . 1.216 0.216 -3.571 15 . 36378 MCY O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -1.538 . -4.456 . 5.575 . 2.282 -0.710 -3.789 16 . 36378 MCY C5A C5A C5A C5A . C . . N 0 . . . 1 no no . . . . -1.199 . -0.398 . 4.989 . -0.247 -1.653 4.295 17 . 36378 MCY H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -1.294 . -2.976 . 4.287 . -0.720 -2.244 1.713 18 . 36378 MCY HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 no no . . . . -1.204 . 1.548 . 3.582 . 0.917 1.992 4.579 19 . 36378 MCY HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 no no . . . . -1.284 . 1.746 . 1.845 . 0.525 0.510 5.266 20 . 36378 MCY H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -1.666 . -4.533 . 0.936 . -0.862 -1.932 -0.519 21 . 36378 MCY H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . 0.733 . -4.059 . 2.398 . -2.540 -0.663 -1.431 22 . 36378 MCY H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . 0.370 . -5.420 . 1.301 . -1.967 0.768 -0.519 23 . 36378 MCY H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 0.443 . -5.337 . 4.225 . -0.678 1.543 -2.324 24 . 36378 MCY H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -1.842 . -6.974 . 3.348 . -0.236 -1.356 -3.231 25 . 36378 MCY HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no yes . . . . 0.524 . -7.649 . 3.818 . -2.729 1.059 -3.307 26 . 36378 MCY H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -2.861 . -6.018 . 5.335 . 0.804 0.527 -4.531 27 . 36378 MCY H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -1.190 . -6.484 . 5.712 . 1.597 1.088 -3.039 28 . 36378 MCY HO5' HO5' HO5' *HO5 . H . . N 0 . . . 0 no yes . . . . -2.063 . -4.296 . 6.362 . 2.949 -0.250 -4.316 29 . 36378 MCY H5A1 H5A1 H5A1 1H5A . H . . N 0 . . . 0 no no . . . . -1.769 . 0.531 . 5.024 . 0.025 -1.099 5.192 30 . 36378 MCY H5A2 H5A2 H5A2 2H5A . H . . N 0 . . . 0 no no . . . . -0.158 . -0.195 . 5.242 . -1.281 -1.990 4.376 31 . 36378 MCY H5A3 H5A3 H5A3 3H5A . H . . N 0 . . . 0 no no . . . . -1.616 . -1.105 . 5.705 . 0.408 -2.517 4.187 32 . 36378 MCY 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 no N 1 . 36378 MCY 2 . SING N1 C6 no N 2 . 36378 MCY 3 . SING N1 C1' no N 3 . 36378 MCY 4 . SING C2 N3 no N 4 . 36378 MCY 5 . DOUB C2 O2 no N 5 . 36378 MCY 6 . DOUB N3 C4 no N 6 . 36378 MCY 7 . SING C4 C5 no N 7 . 36378 MCY 8 . SING C4 N4 no N 8 . 36378 MCY 9 . DOUB C5 C6 no N 9 . 36378 MCY 10 . SING C5 C5A no N 10 . 36378 MCY 11 . SING C6 H6 no N 11 . 36378 MCY 12 . SING N4 HN41 no N 12 . 36378 MCY 13 . SING N4 HN42 no N 13 . 36378 MCY 14 . SING C1' C2' no N 14 . 36378 MCY 15 . SING C1' O4' no N 15 . 36378 MCY 16 . SING C1' H1' no N 16 . 36378 MCY 17 . SING C2' C3' no N 17 . 36378 MCY 18 . SING C2' H2' no N 18 . 36378 MCY 19 . SING C2' H2'' no N 19 . 36378 MCY 20 . SING C3' C4' no N 20 . 36378 MCY 21 . SING C3' O3' no N 21 . 36378 MCY 22 . SING C3' H3' no N 22 . 36378 MCY 23 . SING C4' O4' no N 23 . 36378 MCY 24 . SING C4' C5' no N 24 . 36378 MCY 25 . SING C4' H4' no N 25 . 36378 MCY 26 . SING O3' HO3' no N 26 . 36378 MCY 27 . SING C5' O5' no N 27 . 36378 MCY 28 . SING C5' H5' no N 28 . 36378 MCY 29 . SING C5' H5'' no N 29 . 36378 MCY 30 . SING O5' HO5' no N 30 . 36378 MCY 31 . SING C5A H5A1 no N 31 . 36378 MCY 32 . SING C5A H5A2 no N 32 . 36378 MCY 33 . SING C5A H5A3 no N 33 . 36378 MCY stop_ save_ save_chem_comp_NA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NA _Chem_comp.Entry_ID 36378 _Chem_comp.ID NA _Chem_comp.Provenance PDB _Chem_comp.Name 'SODIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NA _Chem_comp.PDB_code NA _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Na/q+1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Na _Chem_comp.Formula_weight 22.990 _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 . _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 FKNQFGJONOIPTF-UHFFFAOYSA-N InChIKey InChI 1.03 36378 NA InChI=1S/Na/q+1 InChI InChI 1.03 36378 NA [Na+] SMILES ACDLabs 10.04 36378 NA [Na+] SMILES CACTVS 3.341 36378 NA [Na+] SMILES 'OpenEye OEToolkits' 1.5.0 36378 NA [Na+] SMILES_CANONICAL CACTVS 3.341 36378 NA [Na+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36378 NA 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 sodium 'SYSTEMATIC NAME' ACDLabs 10.04 36378 NA 'sodium(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36378 NA 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 NA NA NA NA . NA . . N 1 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 36378 NA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36378 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "0.5 mM DNA (5'-D(*(MC1)P*TP*TP*GP*(DX)P*(DMC)P*TP*TP*G)-3'), 10 mM sodium phosphate, 0.02 mM DSS, 99.96% D2O" _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.96% 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 "DNA (5'-D(*(MC1)P*TP*TP*GP*(DX)P*(DMC)P*TP*TP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . DNA 0.5 . . mM 0.05 . . . 36378 1 2 DSS 'natural abundance' . . . . . . 0.02 . . mM 0.005 . . . 36378 1 3 'sodium phosphate' 'natural abundance' . . . . . buffer 10 . . mM 1 . . . 36378 1 4 D2O [U-2H] . . . . . solvent 99.96 . . % . . . . 36378 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36378 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 25 . mM 36378 1 pH 7.0 0.1 pH 36378 1 pressure 1 . atm 36378 1 temperature 273 0.1 K 36378 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36378 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _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 Kollman' . . 36378 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36378 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36378 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36378 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36378 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36378 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 36378 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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_1 Bruker AVANCE . 500 . . . 36378 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 36378 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36378 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36378 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36378 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 36378 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36378 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36378 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.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 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36378 1 2 '2D 1H-1H COSY' 1 $sample_1 isotropic 36378 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36378 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 MCY H1' H 1 6.05 0.02 . 1 . . . . A 1 MCY H1' . 36378 1 2 . 1 . 1 1 1 MCY H2' H 1 1.90 0.02 . 1 . . . . A 1 MCY H2' . 36378 1 3 . 1 . 1 1 1 MCY H2'' H 1 2.52 0.02 . 1 . . . . A 1 MCY H2'' . 36378 1 4 . 1 . 1 1 1 MCY H3' H 1 4.78 0.02 . 1 . . . . A 1 MCY H3' . 36378 1 5 . 1 . 1 1 1 MCY H4' H 1 4.38 0.02 . 1 . . . . A 1 MCY H4' . 36378 1 6 . 1 . 1 1 1 MCY H5A1 H 1 1.68 0.02 . 1 . . . . A 1 MCY H5A1 . 36378 1 7 . 1 . 1 1 1 MCY H5A2 H 1 1.68 0.02 . 1 . . . . A 1 MCY H5A2 . 36378 1 8 . 1 . 1 1 1 MCY H5A3 H 1 1.68 0.02 . 1 . . . . A 1 MCY H5A3 . 36378 1 9 . 1 . 1 1 1 MCY H5' H 1 3.91 0.02 . 1 . . . . A 1 MCY H5' . 36378 1 10 . 1 . 1 1 1 MCY H5'' H 1 3.91 0.02 . 1 . . . . A 1 MCY H5'' . 36378 1 11 . 1 . 1 1 1 MCY H6 H 1 7.41 0.02 . 1 . . . . A 1 MCY H6 . 36378 1 12 . 1 . 1 1 1 MCY HN41 H 1 8.68 0.02 . 1 . . . . A 1 MCY HN41 . 36378 1 13 . 1 . 1 1 1 MCY HN42 H 1 6.44 0.02 . 1 . . . . A 1 MCY HN42 . 36378 1 14 . 1 . 1 2 2 DT H1' H 1 6.54 0.02 . 1 . . . . A 2 DT H1' . 36378 1 15 . 1 . 1 2 2 DT H2' H 1 2.27 0.02 . 1 . . . . A 2 DT H2' . 36378 1 16 . 1 . 1 2 2 DT H2'' H 1 2.43 0.02 . 1 . . . . A 2 DT H2'' . 36378 1 17 . 1 . 1 2 2 DT H3 H 1 11.81 0.02 . 1 . . . . A 2 DT H3 . 36378 1 18 . 1 . 1 2 2 DT H3' H 1 4.84 0.02 . 1 . . . . A 2 DT H3' . 36378 1 19 . 1 . 1 2 2 DT H4' H 1 4.42 0.02 . 1 . . . . A 2 DT H4' . 36378 1 20 . 1 . 1 2 2 DT H5' H 1 4.24 0.02 . 1 . . . . A 2 DT H5' . 36378 1 21 . 1 . 1 2 2 DT H5'' H 1 4.15 0.02 . 1 . . . . A 2 DT H5'' . 36378 1 22 . 1 . 1 2 2 DT H6 H 1 7.96 0.02 . 1 . . . . A 2 DT H6 . 36378 1 23 . 1 . 1 2 2 DT H71 H 1 2.04 0.02 . 1 . . . . A 2 DT H71 . 36378 1 24 . 1 . 1 2 2 DT H72 H 1 2.04 0.02 . 1 . . . . A 2 DT H72 . 36378 1 25 . 1 . 1 2 2 DT H73 H 1 2.04 0.02 . 1 . . . . A 2 DT H73 . 36378 1 26 . 1 . 1 3 3 DT H1' H 1 5.59 0.02 . 1 . . . . A 3 DT H1' . 36378 1 27 . 1 . 1 3 3 DT H2' H 1 1.82 0.02 . 1 . . . . A 3 DT H2' . 36378 1 28 . 1 . 1 3 3 DT H2'' H 1 2.14 0.02 . 1 . . . . A 3 DT H2'' . 36378 1 29 . 1 . 1 3 3 DT H3 H 1 10.95 0.02 . 1 . . . . A 3 DT H3 . 36378 1 30 . 1 . 1 3 3 DT H3' H 1 4.70 0.02 . 1 . . . . A 3 DT H3' . 36378 1 31 . 1 . 1 3 3 DT H4' H 1 3.81 0.02 . 1 . . . . A 3 DT H4' . 36378 1 32 . 1 . 1 3 3 DT H5' H 1 3.95 0.02 . 1 . . . . A 3 DT H5' . 36378 1 33 . 1 . 1 3 3 DT H5'' H 1 4.10 0.02 . 1 . . . . A 3 DT H5'' . 36378 1 34 . 1 . 1 3 3 DT H6 H 1 7.75 0.02 . 1 . . . . A 3 DT H6 . 36378 1 35 . 1 . 1 3 3 DT H71 H 1 1.31 0.02 . 1 . . . . A 3 DT H71 . 36378 1 36 . 1 . 1 3 3 DT H72 H 1 1.31 0.02 . 1 . . . . A 3 DT H72 . 36378 1 37 . 1 . 1 3 3 DT H73 H 1 1.31 0.02 . 1 . . . . A 3 DT H73 . 36378 1 38 . 1 . 1 4 4 DG H1 H 1 13.28 0.02 . 1 . . . . A 4 DG H1 . 36378 1 39 . 1 . 1 4 4 DG H1' H 1 6.06 0.02 . 1 . . . . A 4 DG H1' . 36378 1 40 . 1 . 1 4 4 DG H2' H 1 2.79 0.02 . 1 . . . . A 4 DG H2' . 36378 1 41 . 1 . 1 4 4 DG H2'' H 1 2.95 0.02 . 1 . . . . A 4 DG H2'' . 36378 1 42 . 1 . 1 4 4 DG H3' H 1 5.01 0.02 . 1 . . . . A 4 DG H3' . 36378 1 43 . 1 . 1 4 4 DG H4' H 1 4.28 0.02 . 1 . . . . A 4 DG H4' . 36378 1 44 . 1 . 1 4 4 DG H5' H 1 4.06 0.02 . 1 . . . . A 4 DG H5' . 36378 1 45 . 1 . 1 4 4 DG H5'' H 1 3.59 0.02 . 1 . . . . A 4 DG H5'' . 36378 1 46 . 1 . 1 4 4 DG H8 H 1 7.86 0.02 . 1 . . . . A 4 DG H8 . 36378 1 47 . 1 . 1 4 4 DG H21 H 1 9.22 0.02 . 1 . . . . A 4 DG H21 . 36378 1 48 . 1 . 1 4 4 DG H22 H 1 5.71 0.02 . 1 . . . . A 4 DG H22 . 36378 1 49 . 1 . 1 5 5 3DR H1'1 H 1 4.08 0.02 . 1 . . . . A 5 3DR H1'1 . 36378 1 50 . 1 . 1 5 5 3DR H1'2 H 1 4.14 0.02 . 1 . . . . A 5 3DR H1'2 . 36378 1 51 . 1 . 1 5 5 3DR H2' H 1 2.33 0.02 . 1 . . . . A 5 3DR H2' . 36378 1 52 . 1 . 1 5 5 3DR H2'' H 1 2.23 0.02 . 1 . . . . A 5 3DR H2'' . 36378 1 53 . 1 . 1 5 5 3DR H3' H 1 4.62 0.02 . 1 . . . . A 5 3DR H3' . 36378 1 54 . 1 . 1 5 5 3DR H4'1 H 1 4.15 0.02 . 1 . . . . A 5 3DR H4'1 . 36378 1 55 . 1 . 1 5 5 3DR H5' H 1 4.12 0.02 . 1 . . . . A 5 3DR H5' . 36378 1 56 . 1 . 1 5 5 3DR H5'' H 1 3.93 0.02 . 1 . . . . A 5 3DR H5'' . 36378 1 57 . 1 . 1 6 6 5CM H1' H 1 6.12 0.02 . 1 . . . . A 6 5CM H1' . 36378 1 58 . 1 . 1 6 6 5CM H2' H 1 1.91 0.02 . 1 . . . . A 6 5CM H2' . 36378 1 59 . 1 . 1 6 6 5CM H2'' H 1 2.43 0.02 . 1 . . . . A 6 5CM H2'' . 36378 1 60 . 1 . 1 6 6 5CM H3' H 1 4.92 0.02 . 1 . . . . A 6 5CM H3' . 36378 1 61 . 1 . 1 6 6 5CM H4' H 1 4.55 0.02 . 1 . . . . A 6 5CM H4' . 36378 1 62 . 1 . 1 6 6 5CM H5A1 H 1 1.73 0.02 . 1 . . . . A 6 5CM H5A1 . 36378 1 63 . 1 . 1 6 6 5CM H5A2 H 1 1.73 0.02 . 1 . . . . A 6 5CM H5A2 . 36378 1 64 . 1 . 1 6 6 5CM H5A3 H 1 1.73 0.02 . 1 . . . . A 6 5CM H5A3 . 36378 1 65 . 1 . 1 6 6 5CM H5' H 1 4.15 0.02 . 1 . . . . A 6 5CM H5' . 36378 1 66 . 1 . 1 6 6 5CM H5'' H 1 4.18 0.02 . 1 . . . . A 6 5CM H5'' . 36378 1 67 . 1 . 1 6 6 5CM H6 H 1 7.27 0.02 . 1 . . . . A 6 5CM H6 . 36378 1 68 . 1 . 1 6 6 5CM HN41 H 1 8.59 0.02 . 1 . . . . A 6 5CM HN41 . 36378 1 69 . 1 . 1 6 6 5CM HN42 H 1 6.47 0.02 . 1 . . . . A 6 5CM HN42 . 36378 1 70 . 1 . 1 7 7 DT H1' H 1 6.55 0.02 . 1 . . . . A 7 DT H1' . 36378 1 71 . 1 . 1 7 7 DT H2' H 1 2.19 0.02 . 1 . . . . A 7 DT H2' . 36378 1 72 . 1 . 1 7 7 DT H2'' H 1 2.39 0.02 . 1 . . . . A 7 DT H2'' . 36378 1 73 . 1 . 1 7 7 DT H3 H 1 11.74 0.02 . 1 . . . . A 7 DT H3 . 36378 1 74 . 1 . 1 7 7 DT H3' H 1 4.87 0.02 . 1 . . . . A 7 DT H3' . 36378 1 75 . 1 . 1 7 7 DT H4' H 1 4.43 0.02 . 1 . . . . A 7 DT H4' . 36378 1 76 . 1 . 1 7 7 DT H5' H 1 4.27 0.02 . 1 . . . . A 7 DT H5' . 36378 1 77 . 1 . 1 7 7 DT H5'' H 1 4.16 0.02 . 1 . . . . A 7 DT H5'' . 36378 1 78 . 1 . 1 7 7 DT H6 H 1 8.02 0.02 . 1 . . . . A 7 DT H6 . 36378 1 79 . 1 . 1 7 7 DT H71 H 1 2.08 0.02 . 1 . . . . A 7 DT H71 . 36378 1 80 . 1 . 1 7 7 DT H72 H 1 2.08 0.02 . 1 . . . . A 7 DT H72 . 36378 1 81 . 1 . 1 7 7 DT H73 H 1 2.08 0.02 . 1 . . . . A 7 DT H73 . 36378 1 82 . 1 . 1 8 8 DT H1' H 1 5.55 0.02 . 1 . . . . A 8 DT H1' . 36378 1 83 . 1 . 1 8 8 DT H2' H 1 1.82 0.02 . 1 . . . . A 8 DT H2' . 36378 1 84 . 1 . 1 8 8 DT H2'' H 1 2.12 0.02 . 1 . . . . A 8 DT H2'' . 36378 1 85 . 1 . 1 8 8 DT H3 H 1 10.90 0.02 . 1 . . . . A 8 DT H3 . 36378 1 86 . 1 . 1 8 8 DT H3' H 1 4.70 0.02 . 1 . . . . A 8 DT H3' . 36378 1 87 . 1 . 1 8 8 DT H4' H 1 3.92 0.02 . 1 . . . . A 8 DT H4' . 36378 1 88 . 1 . 1 8 8 DT H6 H 1 7.72 0.02 . 1 . . . . A 8 DT H6 . 36378 1 89 . 1 . 1 8 8 DT H71 H 1 1.27 0.02 . 1 . . . . A 8 DT H71 . 36378 1 90 . 1 . 1 8 8 DT H72 H 1 1.27 0.02 . 1 . . . . A 8 DT H72 . 36378 1 91 . 1 . 1 8 8 DT H73 H 1 1.27 0.02 . 1 . . . . A 8 DT H73 . 36378 1 92 . 1 . 1 9 9 DG H1 H 1 13.24 0.02 . 1 . . . . A 9 DG H1 . 36378 1 93 . 1 . 1 9 9 DG H1' H 1 5.99 0.02 . 1 . . . . A 9 DG H1' . 36378 1 94 . 1 . 1 9 9 DG H2' H 1 2.88 0.02 . 1 . . . . A 9 DG H2' . 36378 1 95 . 1 . 1 9 9 DG H2'' H 1 2.68 0.02 . 1 . . . . A 9 DG H2'' . 36378 1 96 . 1 . 1 9 9 DG H3' H 1 4.64 0.02 . 1 . . . . A 9 DG H3' . 36378 1 97 . 1 . 1 9 9 DG H4' H 1 4.12 0.02 . 1 . . . . A 9 DG H4' . 36378 1 98 . 1 . 1 9 9 DG H5' H 1 4.00 0.02 . 1 . . . . A 9 DG H5' . 36378 1 99 . 1 . 1 9 9 DG H5'' H 1 3.54 0.02 . 1 . . . . A 9 DG H5'' . 36378 1 100 . 1 . 1 9 9 DG H8 H 1 7.83 0.02 . 1 . . . . A 9 DG H8 . 36378 1 101 . 1 . 1 9 9 DG H21 H 1 9.24 0.02 . 1 . . . . A 9 DG H21 . 36378 1 102 . 1 . 1 9 9 DG H22 H 1 5.65 0.02 . 1 . . . . A 9 DG H22 . 36378 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 36378 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; 7 DT H6 8.02 8 DT H7 1.27 7 DT H6 8.02 6 DMC H2' 1.91 7 DT H6 8.02 7 DT H7 2.08 7 DT H6 8.02 7 DT H2' 2.19 7 DT H6 8.02 7 DT H2'' 2.39 7 DT H6 8.02 6 DMC H2'' 2.43 7 DT H6 8.02 7 DT H5' 4.27 7 DT H6 8.02 7 DT H4' 4.43 7 DT H6 8.02 6 DMC H4' 4.55 7 DT H6 8.02 7 DT H3' 4.87 7 DT H6 8.02 6 DMC H1' 6.12 7 DT H6 8.02 7 DT H1' 6.54 2 DT H6 7.96 1 MC1 H2' 1.9 2 DT H6 7.96 2 DT H7 2.04 2 DT H6 7.96 2 DT H2' 2.27 2 DT H6 7.96 2 DT H2'' 2.43 2 DT H6 7.96 1 MC1 H2'' 2.51 2 DT H6 7.96 2 DT H5'' 4.15 2 DT H6 7.96 2 DT H5' 4.24 2 DT H6 7.96 1 MC1 H4' 4.38 2 DT H6 7.96 2 DT H4' 4.42 2 DT H6 7.96 1 MC1 H3' 4.78 2 DT H6 7.96 2 DT H3' 4.84 2 DT H6 7.96 1 MC1 H1' 6.05 2 DT H6 7.96 2 DT H1' 6.55 4 DG H8 7.86 6 DMC H7 1.73 4 DG H8 7.86 4 DG H2' 2.79 4 DG H8 7.86 4 DG H2'' 2.95 4 DG H8 7.86 4 DG H5'' 3.59 4 DG H8 7.86 3 DT H4' 3.81 4 DG H8 7.86 4 DG H4' 4.28 4 DG H8 7.86 5 DX H3' 4.63 4 DG H8 7.86 4 DG H3' 5.01 4 DG H8 7.86 4 DG H1' 6.06 4 DG H8 7.86 6 DMC H6 7.27 9 DG H8 7.83 1 MC1 H7 1.68 9 DG H8 7.83 9 DG H2'' 2.68 9 DG H8 7.83 9 DG H2' 2.88 9 DG H8 7.83 9 DG H5'' 3.54 9 DG H8 7.83 9 DG H5' 4 9 DG H8 7.83 9 DG H4' 4.12 9 DG H8 7.83 9 DG H3' 4.64 9 DG H8 7.83 9 DG H1' 5.99 9 DG H8 7.83 1 MC1 H6 7.41 3 DT H6 7.75 3 DT H7 1.31 3 DT H6 7.75 3 DT H2' 1.82 3 DT H6 7.75 3 DT H2'' 2.14 3 DT H6 7.75 2 DT H2' 2.27 3 DT H6 7.75 2 DT H2'' 2.43 3 DT H6 7.75 3 DT H4' 3.81 3 DT H6 7.75 3 DT H5' 3.95 3 DT H6 7.75 3 DT H5'' 4.1 3 DT H6 7.75 3 DT H3' 4.7 3 DT H6 7.75 2 DT H3' 4.84 3 DT H6 7.75 3 DT H1' 5.58 8 DT H6 7.72 8 DT H7 1.27 8 DT H6 7.72 8 DT H2' 1.82 8 DT H6 7.72 8 DT H2'' 2.12 8 DT H6 7.72 7 DT H2' 2.19 8 DT H6 7.72 7 DT H2'' 2.39 8 DT H6 7.72 6 DMC H2'' 2.43 8 DT H6 7.72 8 DT H4' 3.93 8 DT H6 7.72 8 DT H5' 3.95/4.10 8 DT H6 7.72 8 DT H5'' 3.95/4.10 8 DT H6 7.72 8 DT H3' 4.705 8 DT H6 7.72 7 DT H3' 4.86 8 DT H6 7.72 8 DT H1' 5.54 1 MC1 H6 7.41 3 DT H7 1.31 1 MC1 H6 7.41 1 MC1 H7 1.68 1 MC1 H6 7.41 1 MC1 H2' 1.9 1 MC1 H6 7.41 1 MC1 H2'' 2.51 1 MC1 H6 7.41 9 DG H2'' 2.68 1 MC1 H6 7.41 9 DG H2' 2.88 1 MC1 H6 7.41 1 MC1 H5' 3.91 1 MC1 H6 7.41 1 MC1 H5'' 3.91 1 MC1 H6 7.41 1 MC1 H4' 4.38 1 MC1 H6 7.41 1 MC1 H3' 4.78 1 MC1 H6 7.41 9 DG H1' 5.99 1 MC1 H6 7.41 1 MC1 H1' 6.05 6 DMC H6 7.27 8 DT H7 1.27 6 DMC H6 7.27 6 DMC H7 1.73 6 DMC H6 7.27 6 DMC H2' 1.92 6 DMC H6 7.27 6 DMC H2'' 2.43 6 DMC H6 7.27 4 DG H2' 2.79 6 DMC H6 7.27 4 DG H2'' 2.95 6 DMC H6 7.27 6 DMC H4' 4.55 6 DMC H6 7.27 5 DX H3' 4.62 6 DMC H6 7.27 6 DMC H3' 4.92 6 DMC H6 7.27 4 DG H1' 6.06 6 DMC H6 7.27 6 DMC H1' 6.12 2 DT H1' 6.54 1 MC1 H2'' 2.52 6 DMC H1' 6.12 8 DT H7 1.27 6 DMC H1' 6.12 6 DMC H2' 1.92 6 DMC H1' 6.12 7 DT H7 2.07 6 DMC H1' 6.12 7 DT H2' 2.19 6 DMC H1' 6.12 7 DT H2'' 2.39 6 DMC H1' 6.12 6 DMC H2'' 2.43 6 DMC H1' 6.12 6 DMC H4' 4.55 6 DMC H1' 6.12 7 DT H3' 4.87 6 DMC H1' 6.12 6 DMC H3' 4.92 6 DMC H1' 6.12 4 DG H1' 6.06 4 DG H1' 6.06 6 DMC H7 1.73 4 DG H1' 6.06 7 DT H7 2.07 4 DG H1' 6.06 4 DG H2' 2.79 4 DG H1' 6.06 4 DG H2'' 2.95 4 DG H1' 6.06 3 DT H4' 3.81 4 DG H1' 6.06 4 DG H4' 4.28 4 DG H1' 6.06 6 DMC H4' 4.55 4 DG H1' 6.06 4 DG H3' 5.01 1 MC1 H1' 6.05 3 DT H7 1.31 1 MC1 H1' 6.05 1 MC1 H2' 1.9 1 MC1 H1' 6.05 2 DT H7 2.04 1 MC1 H1' 6.05 2 DT H2' 2.27 1 MC1 H1' 6.05 2 DT H2'' 2.43 1 MC1 H1' 6.05 1 MC1 H2'' 2.51 1 MC1 H1' 6.05 9 DG H2'' 2.68 1 MC1 H1' 6.05 1 MC1 H4' 4.38 1 MC1 H1' 6.05 1 MC1 H3' 4.78 1 MC1 H1' 6.05 2 DT H3' 4.84 1 MC1 H1' 6.05 9 DG H1' 5.99 9 DG H1' 5.99 1 MC1 H7 1.68 9 DG H1' 5.99 2 DT H7 2.04 9 DG H1' 5.99 9 DG H2'' 2.68 9 DG H1' 5.99 9 DG H2' 2.88 9 DG H1' 5.99 9 DG H5' 4.01 9 DG H1' 5.99 9 DG H4' 4.12 9 DG H1' 5.99 1 MC1 H4' 4.38 9 DG H1' 5.99 9 DG H3' 4.64 3 DT H1' 5.59 3 DT H2' 1.82 3 DT H1' 5.59 3 DT H2'' 2.14 3 DT H1' 5.59 4 DG H5'' 3.59 3 DT H1' 5.59 3 DT H4' 3.81 3 DT H1' 5.59 3 DT H3' 4.7 8 DT H1' 5.54 8 DT H2' 1.82 8 DT H1' 5.54 8 DT H2'' 2.12 8 DT H1' 5.54 9 DG H5'' 3.54 8 DT H1' 5.54 8 DT H4' 3.91 8 DT H1' 5.54 8 DT H3' 4.71 4 DG H3' 5.01 4 DG H2' 2.79 4 DG H3' 5.01 4 DG H2'' 2.95 4 DG H3' 5.01 4 DG H5'' 3.59 4 DG H3' 5.01 4 DG H4' 4.28 6 DMC H3' 4.93 8 DT H7 1.27 6 DMC H3' 4.93 6 DMC H2' 1.91 6 DMC H3' 4.93 7 DT H7 2.07 6 DMC H3' 4.93 6 DMC H2'' 2.42 6 DMC H3' 4.93 6 DMC H5' 4.15 6 DMC H3' 4.93 6 DMC H5'' 4.18 6 DMC H3' 4.93 6 DMC H4' 4.55 7 DT H3' 4.87 8 DT H7 1.27 7 DT H3' 4.87 6 DMC H2' 1.92 7 DT H3' 4.87 7 DT H2' 2.19 7 DT H3' 4.87 7 DT H2'' 2.39 7 DT H3' 4.87 6 DMC H2'' 2.43 7 DT H3' 4.87 7 DT H5'' 4.16 7 DT H3' 4.87 7 DT H5' 4.27 7 DT H3' 4.87 7 DT H4' 4.43 2 DT H3' 4.84 3 DT H7 1.31 2 DT H3' 4.84 1 MC1 H2' 1.91 2 DT H3' 4.84 2 DT H2' 2.27 2 DT H3' 4.84 2 DT H2'' 2.42 2 DT H3' 4.84 1 MC1 H2'' 2.52 2 DT H3' 4.84 3 DT H5' 3.95 2 DT H3' 4.84 2 DT H5'' 4.15 2 DT H3' 4.84 2 DT H5' 4.24 2 DT H3' 4.84 2 DT H4' 4.42 1 MC1 H3' 4.78 3 DT H7 1.31 1 MC1 H3' 4.78 1 MC1 H2' 1.9 1 MC1 H3' 4.78 2 DT H7 2.04 1 MC1 H3' 4.78 2 DT H2' 2.27 1 MC1 H3' 4.78 1 MC1 H2'' 2.52 1 MC1 H3' 4.78 1 MC1 H5' 3.91 1 MC1 H3' 4.78 1 MC1 H5'' 3.91 1 MC1 H3' 4.78 2 DT H5'' 4.15 1 MC1 H3' 4.78 2 DT H5' 4.24 1 MC1 H3' 4.78 1 MC1 H4' 4.38 8 DT H3' 4.705 8 DT H2' 1.82 8 DT H3' 4.705 8 DT H2'' 2.12 8 DT H3' 4.705 9 DG H5'' 3.54 3 DT H3' 4.7 3 DT H2' 1.82 3 DT H3' 4.7 3 DT H2'' 2.14 3 DT H3' 4.7 4 DG H5'' 3.59 3 DT H3' 4.7 3 DT H4' 3.81 3 DT H3' 4.7 3 DT H5' 3.95 3 DT H3' 4.7 3 DT H5'' 4.1 9 DG H3' 4.64 1 MC1 H7 1.68 9 DG H3' 4.64 9 DG H2'' 2.68 9 DG H3' 4.64 9 DG H2' 2.88 9 DG H3' 4.64 9 DG H5'' 3.54 9 DG H3' 4.64 9 DG H5' 4.01 9 DG H3' 4.64 9 DG H4' 4.12 5 DX H3' 4.63 5 DX H2'' 2.23 5 DX H3' 4.63 5 DX H2' 2.33 5 DX H3' 4.63 4 DG H2' 2.79 6 DMC H4' 4.55 6 DMC H2' 1.91 6 DMC H4' 4.55 7 DT H7 2.08 6 DMC H4' 4.55 6 DMC H2'' 2.43 6 DMC H4' 4.55 4 DG H2' 2.79 6 DMC H4' 4.55 4 DG H2'' 2.95 6 DMC H4' 4.55 6 DMC H5' 4.15 6 DMC H4' 4.55 6 DMC H5'' 4.18 7 DT H4' 4.43 7 DT H2' 2.19 7 DT H4' 4.43 7 DT H2'' 2.39 7 DT H4' 4.43 7 DT H5'' 4.16 7 DT H4' 4.43 7 DT H5' 4.27 2 DT H4' 4.42 2 DT H2' 2.27 2 DT H4' 4.42 2 DT H2'' 2.43 2 DT H4' 4.42 2 DT H5'' 4.15 2 DT H4' 4.42 2 DT H5' 4.24 1 MC1 H4' 4.38 1 MC1 H2' 1.9 1 MC1 H4' 4.38 2 DT H7 2.04 1 MC1 H4' 4.38 1 MC1 H2'' 2.52 1 MC1 H4' 4.38 9 DG H2'' 2.68 1 MC1 H4' 4.38 9 DG H2' 2.88 1 MC1 H4' 4.38 1 MC1 H5' 3.91 1 MC1 H4' 4.38 1 MC1 H5'' 3.91 4 DG H4' 4.28 4 DG H2' 2.79 4 DG H4' 4.28 4 DG H2'' 2.95 4 DG H4' 4.28 4 DG H5'' 3.59 4 DG H4' 4.28 3 DT H4' 3.81 7 DT H5' 4.27 6 DMC H2'' 2.43 2 DT H5' 4.24 2 DT H2' 2.27 2 DT H5' 4.24 1 MC1 H2'' 2.52 2 DT H5'' 4.15 1 MC1 H2'' 2.52 9 DG H4' 4.12 9 DG H2'' 2.68 3 DT H5'' 4.1 3 DT H4' 3.81 5 DX H1'1 4.08 6 DMC H7 1.73 9 DG H5' 4 9 DG H2'' 2.68 9 DG H5' 4 9 DG H2' 2.88 3 DT H4' 3.81 3 DT H2' 1.82 3 DT H4' 3.81 3 DT H2'' 2.14 3 DT H4' 3.81 2 DT H2'' 2.43 3 DT H4' 3.81 4 DG H5'' 3.59 4 DG H5'' 3.59 4 DG H2' 2.79 9 DG H5'' 3.54 9 DG H2' 2.88 4 DG H2'' 2.95 6 DMC H7 1.73 9 DG H2' 2.88 1 MC1 H7 1.68 9 DG H2' 2.88 9 DG H2'' 2.68 4 DG H2' 2.79 6 DMC H7 1.73 9 DG H2'' 2.68 1 MC1 H7 1.68 1 MC1 H2'' 2.52 3 DT H7 1.3 1 MC1 H2'' 2.52 2 DT H7 2.04 1 MC1 H2'' 2.52 2 DT H2' 2.27 1 MC1 H2'' 2.52 2 DT H2'' 2.43 6 DMC H2'' 2.43 8 DT H7 1.27 6 DMC H2'' 2.43 7 DT H7 2.07 6 DMC H2'' 2.43 7 DT H2' 2.19 2 DT H2'' 2.43 3 DT H7 1.31 7 DT H2'' 2.39 8 DT H7 1.27 7 DT H2'' 2.39 6 DMC H2' 1.91 2 DT H2' 2.27 3 DT H7 1.31 2 DT H2' 2.27 1 MC1 H2' 1.9 5 DX H2'' 2.23 6 DMC H7 1.73 7 DT H2' 2.19 8 DT H7 1.27 7 DT H2' 2.19 6 DMC H2' 1.91 6 DMC H2' 1.91 8 DT H7 1.27 1 MC1 H2' 1.9 3 DT H7 1.31 4 DG H1 13.28 3 DT H7 1.3 4 DG H1 13.28 1 MC1 H7 1.68 4 DG H1 13.28 2 DT H2'' 2.41 4 DG H1 13.28 3 DT H6 7.74 9 DG H1 13.24 8 DT H7 1.27 9 DG H1 13.24 6 DMC H7 1.73 9 DG H1 13.24 7 DT H2'' 2.39 9 DG H1 13.24 8 DT H6 7.71 2 DT H3 11.81 4 DG H21 9.2 2 DT H3 11.81 9 DG H22 5.64 2 DT H3 11.81 7 DT H3 11.71 1 MC1 H41 8.68 3 DT H7 1.3 6 DMC H41 8.58 8 DT H7 1.27 7 DT H6 8.02 6 DMC H3' 4.92 2 DT H6 7.96 3 DT H7 1.31 2 DT H6 7.96 3 DT H5' 3.95 4 DG H8 7.86 6 DMC H4' 4.55 9 DG H8 7.83 8 DT H1' 5.55 3 DT H6 7.75 1 MC1 H2'' 2.52 3 DT H6 7.75 2 DT H4' 4.43 3 DT H6 7.75 2 DT H1' 6.54 8 DT H6 7.72 7 DT H1' 6.54 1 MC1 H6 7.41 2 DT H7 2.04 1 MC1 H6 7.41 9 DG H3' 4.64 6 DMC H6 7.27 7 DT H7 2.07 6 DMC H6 7.27 7 DT H2' 2.19 6 DMC H6 7.27 5 DX H2'' 2.23 6 DMC H6 7.27 4 DG H3' 5.01 2 DT H1' 6.54 3 DT H4' 3.81 4 DG H1' 6.06 4 DG H5'' 3.59 9 DG H1' 5.99 1 MC1 H2' 1.9 9 DG H1' 5.99 1 MC1 H2'' 2.52 9 DG H1' 5.99 9 DG H5'' 3.54 3 DT H1' 5.59 3 DT H5' 3.96 4 DG H3' 5.01 6 DMC H7 1.73 6 DMC H3' 4.92 7 DT H2' 2.19 5 DX H3' 4.63 4 DG H2'' 2.95 6 DMC H4' 4.55 8 DT H7 1.27 7 DT H4' 4.43 8 DT H7 1.27 2 DT H4' 4.42 3 DT H7 1.31 2 DT H4' 4.43 1 MC1 H2'' 2.52 7 DT H5' 4.27 7 DT H2' 2.19 3 DT H4' 3.81 2 DT H2' 2.27 4 DG H5'' 3.59 4 DG H2'' 2.95 9 DG H5'' 3.54 9 DG H2'' 2.68 7 DT H6 8.02 8 DT H5' 3.95/4.10 7 DT H6 8.02 8 DT H5'' 3.95/4.10 7 DT H6 8.02 4 DG H1' 6.06 7 DT H6 8.02 6 DMC H6 7.27 7 DT H6 8.02 8 DT H6 7.72 4 DG H8 7.86 5 DX H5'' 3.93 4 DG H8 7.86 3 DT H5' 3.95 4 DG H8 7.86 3 DT H1' 5.59 9 DG H8 7.83 1 MC1 H1' 6.05 3 DT H6 7.75 1 MC1 H1' 6.05 1 MC1 H6 7.41 2 DT H3' 4.84 6 DMC H6 7.27 5 DX H5'' 3.93 6 DMC H6 7.27 7 DT H3' 4.87 2 DT H1' 6.54 3 DT H7 1.31 7 DT H1' 6.54 8 DT H7 1.27 1 MC1 H1' 6.05 9 DG H2' 2.88 8 DT H1' 5.54 9 DG H5' 4.01 2 DT H3' 4.84 3 DT H5'' 4.1 6 DMC H4' 4.55 7 DT H2' 2.19 1 MC1 H4' 4.38 3 DT H7 1.31 2 DT H5' 4.24 2 DT H2'' 2.43 4 DG H2'' 2.95 7 DT H7 2.08 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 10.99 ppm . . . 4.70 . . 36378 1 2 . . H 1 H . . 10.99 ppm . . . 4.70 . . 36378 1 stop_ save_