data_30724 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30724 _Entry.Title ; Cap1G-TPUA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-18 _Entry.Accession_date 2020-02-18 _Entry.Last_release_date 2020-04-07 _Entry.Original_release_date 2020-04-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30724 stop_ 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 M. Summers M. F. . . 30724 2 J. Brown J. D. . . 30724 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID "5' leader" . 30724 'Leader RNA' . 30724 MAL . 30724 'MAL strain' . 30724 RNA . 30724 'capped RNA' . 30724 'covered cap' . 30724 viral . 30724 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30724 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 613 30724 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-04-27 . original BMRB . 30724 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VVJ . 30724 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30724 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural Basis for Transcriptional Start Site Control of HIV-1 RNA Fate ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 M. Summers M. F. . . 30724 1 2 J. Brown J. D. . . 30724 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30724 _Assembly.ID 1 _Assembly.Name 'RNA (130-MER)' _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 entity_1 1 $entity_1 A A yes . . . . . . 30724 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30724 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; XGUCUCUCUUGUUAGACCAG GUCGAGCCCGGGAGCUCUCU GGCUAGCAAGGAACCCACUG CUUAAGCCUCAAUAAAGCUU GCCUUGAGUGCCUCAAGCAG UGUGUGCCCAUCUCGAGAGA GAUGGGUGCG ; _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 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 41923.793 _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 2 M7G . 30724 1 2 3 G . 30724 1 3 4 U . 30724 1 4 5 C . 30724 1 5 6 U . 30724 1 6 7 C . 30724 1 7 8 U . 30724 1 8 9 C . 30724 1 9 10 U . 30724 1 10 11 U . 30724 1 11 12 G . 30724 1 12 13 U . 30724 1 13 14 U . 30724 1 14 15 A . 30724 1 15 16 G . 30724 1 16 17 A . 30724 1 17 18 C . 30724 1 18 19 C . 30724 1 19 20 A . 30724 1 20 21 G . 30724 1 21 22 G . 30724 1 22 23 U . 30724 1 23 24 C . 30724 1 24 25 G . 30724 1 25 26 A . 30724 1 26 27 G . 30724 1 27 28 C . 30724 1 28 29 C . 30724 1 29 30 C . 30724 1 30 31 G . 30724 1 31 32 G . 30724 1 32 33 G . 30724 1 33 34 A . 30724 1 34 35 G . 30724 1 35 36 C . 30724 1 36 37 U . 30724 1 37 38 C . 30724 1 38 39 U . 30724 1 39 40 C . 30724 1 40 41 U . 30724 1 41 42 G . 30724 1 42 43 G . 30724 1 43 44 C . 30724 1 44 45 U . 30724 1 45 46 A . 30724 1 46 47 G . 30724 1 47 48 C . 30724 1 48 49 A . 30724 1 49 50 A . 30724 1 50 51 G . 30724 1 51 52 G . 30724 1 52 53 A . 30724 1 53 54 A . 30724 1 54 55 C . 30724 1 55 56 C . 30724 1 56 57 C . 30724 1 57 58 A . 30724 1 58 59 C . 30724 1 59 60 U . 30724 1 60 61 G . 30724 1 61 62 C . 30724 1 62 63 U . 30724 1 63 64 U . 30724 1 64 65 A . 30724 1 65 66 A . 30724 1 66 67 G . 30724 1 67 68 C . 30724 1 68 69 C . 30724 1 69 70 U . 30724 1 70 71 C . 30724 1 71 72 A . 30724 1 72 73 A . 30724 1 73 74 U . 30724 1 74 75 A . 30724 1 75 76 A . 30724 1 76 77 A . 30724 1 77 78 G . 30724 1 78 79 C . 30724 1 79 80 U . 30724 1 80 81 U . 30724 1 81 82 G . 30724 1 82 83 C . 30724 1 83 84 C . 30724 1 84 85 U . 30724 1 85 86 U . 30724 1 86 87 G . 30724 1 87 88 A . 30724 1 88 89 G . 30724 1 89 90 U . 30724 1 90 91 G . 30724 1 91 92 C . 30724 1 92 93 C . 30724 1 93 94 U . 30724 1 94 95 C . 30724 1 95 96 A . 30724 1 96 97 A . 30724 1 97 98 G . 30724 1 98 99 C . 30724 1 99 100 A . 30724 1 100 101 G . 30724 1 101 102 U . 30724 1 102 103 G . 30724 1 103 104 U . 30724 1 104 105 G . 30724 1 105 106 U . 30724 1 106 107 G . 30724 1 107 108 C . 30724 1 108 109 C . 30724 1 109 110 C . 30724 1 110 111 A . 30724 1 111 112 U . 30724 1 112 113 C . 30724 1 113 114 U . 30724 1 114 115 C . 30724 1 115 116 G . 30724 1 116 117 A . 30724 1 117 118 G . 30724 1 118 119 A . 30724 1 119 120 G . 30724 1 120 349 A . 30724 1 121 350 G . 30724 1 122 351 A . 30724 1 123 352 U . 30724 1 124 353 G . 30724 1 125 354 G . 30724 1 126 355 G . 30724 1 127 356 U . 30724 1 128 357 G . 30724 1 129 358 C . 30724 1 130 359 G . 30724 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 . M7G 1 1 30724 1 . G 2 2 30724 1 . U 3 3 30724 1 . C 4 4 30724 1 . U 5 5 30724 1 . C 6 6 30724 1 . U 7 7 30724 1 . C 8 8 30724 1 . U 9 9 30724 1 . U 10 10 30724 1 . G 11 11 30724 1 . U 12 12 30724 1 . U 13 13 30724 1 . A 14 14 30724 1 . G 15 15 30724 1 . A 16 16 30724 1 . C 17 17 30724 1 . C 18 18 30724 1 . A 19 19 30724 1 . G 20 20 30724 1 . G 21 21 30724 1 . U 22 22 30724 1 . C 23 23 30724 1 . G 24 24 30724 1 . A 25 25 30724 1 . G 26 26 30724 1 . C 27 27 30724 1 . C 28 28 30724 1 . C 29 29 30724 1 . G 30 30 30724 1 . G 31 31 30724 1 . G 32 32 30724 1 . A 33 33 30724 1 . G 34 34 30724 1 . C 35 35 30724 1 . U 36 36 30724 1 . C 37 37 30724 1 . U 38 38 30724 1 . C 39 39 30724 1 . U 40 40 30724 1 . G 41 41 30724 1 . G 42 42 30724 1 . C 43 43 30724 1 . U 44 44 30724 1 . A 45 45 30724 1 . G 46 46 30724 1 . C 47 47 30724 1 . A 48 48 30724 1 . A 49 49 30724 1 . G 50 50 30724 1 . G 51 51 30724 1 . A 52 52 30724 1 . A 53 53 30724 1 . C 54 54 30724 1 . C 55 55 30724 1 . C 56 56 30724 1 . A 57 57 30724 1 . C 58 58 30724 1 . U 59 59 30724 1 . G 60 60 30724 1 . C 61 61 30724 1 . U 62 62 30724 1 . U 63 63 30724 1 . A 64 64 30724 1 . A 65 65 30724 1 . G 66 66 30724 1 . C 67 67 30724 1 . C 68 68 30724 1 . U 69 69 30724 1 . C 70 70 30724 1 . A 71 71 30724 1 . A 72 72 30724 1 . U 73 73 30724 1 . A 74 74 30724 1 . A 75 75 30724 1 . A 76 76 30724 1 . G 77 77 30724 1 . C 78 78 30724 1 . U 79 79 30724 1 . U 80 80 30724 1 . G 81 81 30724 1 . C 82 82 30724 1 . C 83 83 30724 1 . U 84 84 30724 1 . U 85 85 30724 1 . G 86 86 30724 1 . A 87 87 30724 1 . G 88 88 30724 1 . U 89 89 30724 1 . G 90 90 30724 1 . C 91 91 30724 1 . C 92 92 30724 1 . U 93 93 30724 1 . C 94 94 30724 1 . A 95 95 30724 1 . A 96 96 30724 1 . G 97 97 30724 1 . C 98 98 30724 1 . A 99 99 30724 1 . G 100 100 30724 1 . U 101 101 30724 1 . G 102 102 30724 1 . U 103 103 30724 1 . G 104 104 30724 1 . U 105 105 30724 1 . G 106 106 30724 1 . C 107 107 30724 1 . C 108 108 30724 1 . C 109 109 30724 1 . A 110 110 30724 1 . U 111 111 30724 1 . C 112 112 30724 1 . U 113 113 30724 1 . C 114 114 30724 1 . G 115 115 30724 1 . A 116 116 30724 1 . G 117 117 30724 1 . A 118 118 30724 1 . G 119 119 30724 1 . A 120 120 30724 1 . G 121 121 30724 1 . A 122 122 30724 1 . U 123 123 30724 1 . G 124 124 30724 1 . G 125 125 30724 1 . G 126 126 30724 1 . U 127 127 30724 1 . G 128 128 30724 1 . C 129 129 30724 1 . G 130 130 30724 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30724 _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 . 11676 organism . 'Human immunodeficiency virus 1' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 30724 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 30724 _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' . . . . . . . . . . . . . . . . 30724 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_M7G _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_M7G _Chem_comp.Entry_ID 30724 _Chem_comp.ID M7G _Chem_comp.Provenance PDB _Chem_comp.Name 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code M7G _Chem_comp.PDB_code M7G _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 MDG _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code M7G _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 29 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/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 no _Chem_comp.Formula 'C11 H19 N5 O11 P2' _Chem_comp.Formula_weight 459.243 _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 1EJ1 _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 CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 30724 M7G CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30724 M7G CN1CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N SMILES_CANONICAL CACTVS 3.341 30724 M7G CN1CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)N SMILES CACTVS 3.341 30724 M7G ; InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 30724 M7G O=P(O)(O)OP(=O)(O)OCC3OC(N1C=2N=C(N)NC(=O)C=2N(C1)C)C(O)C3O SMILES ACDLabs 10.04 30724 M7G QQODJOAVWUWVHJ-KQYNXXCUSA-N InChIKey InChI 1.03 30724 M7G 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 "7-methylguanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 30724 M7G '[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30724 M7G 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 PA PA PA PA . P . . S 0 . . . 1 no no . . . . 4.418 . 11.773 . 14.326 . -0.169 -0.023 -3.365 1 . 30724 M7G O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 4.950 . 11.847 . 12.934 . 0.825 0.994 -2.959 2 . 30724 M7G O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 4.818 . 10.458 . 14.881 . -1.316 0.671 -4.255 3 . 30724 M7G O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 5.080 . 12.946 . 15.243 . 0.559 -1.171 -4.228 4 . 30724 M7G O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 2.779 . 11.869 . 14.344 . -0.831 -0.679 -2.052 5 . 30724 M7G PB PB PB PB . P . . N 0 . . . 1 no no . . . . 4.651 . 14.509 . 15.233 . 1.195 -0.449 -5.518 6 . 30724 M7G O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 4.732 . 15.083 . 13.864 . 2.169 0.575 -5.080 7 . 30724 M7G O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 5.611 . 15.230 . 16.108 . 1.944 -1.544 -6.431 8 . 30724 M7G O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 3.265 . 14.672 . 15.747 . 0.025 0.253 -6.373 9 . 30724 M7G C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 2.039 . 12.541 . 13.352 . -1.459 0.383 -1.331 10 . 30724 M7G C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 0.814 . 11.828 . 12.892 . -2.112 -0.174 -0.065 11 . 30724 M7G O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 1.216 . 10.800 . 11.925 . -1.114 -0.764 0.796 12 . 30724 M7G C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 0.143 . 10.948 . 13.900 . -2.730 0.967 0.771 13 . 30724 M7G O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -0.626 . 11.721 . 14.854 . -4.134 1.066 0.522 14 . 30724 M7G C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . -0.812 . 10.162 . 12.968 . -2.466 0.546 2.236 15 . 30724 M7G O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . -1.840 . 11.016 . 12.387 . -3.700 0.374 2.937 16 . 30724 M7G C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 0.231 . 9.736 . 11.939 . -1.717 -0.798 2.108 17 . 30724 M7G N9 N9 N9 N9 . N . . N 0 . . . 1 no no . . . . 1.103 . 8.581 . 12.346 . -0.684 -0.906 3.141 18 . 30724 M7G C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 2.255 . 8.468 . 13.018 . -0.584 -1.961 4.157 19 . 30724 M7G N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . 2.546 . 7.200 . 13.107 . 0.607 -1.633 4.951 20 . 30724 M7G CM7 CM7 CM7 CM7 . C . . N 0 . . . 1 no no . . . . 3.715 . 6.625 . 13.762 . 1.133 -2.387 6.091 21 . 30724 M7G C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 1.539 . 6.346 . 12.451 . 1.143 -0.446 4.407 22 . 30724 M7G C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 1.359 . 5.107 . 12.262 . 2.268 0.310 4.766 23 . 30724 M7G O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 2.153 . 4.183 . 12.691 . 2.970 -0.028 5.707 24 . 30724 M7G N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 0.186 . 4.886 . 11.550 . 2.562 1.418 4.055 25 . 30724 M7G C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -0.681 . 5.853 . 11.090 . 1.772 1.784 3.008 26 . 30724 M7G N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -1.753 . 5.491 . 10.421 . 2.086 2.913 2.295 27 . 30724 M7G N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -0.476 . 7.133 . 11.294 . 0.714 1.083 2.668 28 . 30724 M7G C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 0.663 . 7.369 . 12.000 . 0.372 -0.031 3.333 29 . 30724 M7G HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 4.479 . 10.410 . 15.767 . -1.942 -0.025 -4.498 30 . 30724 M7G HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 5.359 . 16.146 . 16.102 . 2.310 -1.071 -7.191 31 . 30724 M7G HOB3 HOB3 HOB3 3HOB . H . . N 0 . . . 0 no no . . . . 3.013 . 15.588 . 15.741 . -0.585 -0.447 -6.638 32 . 30724 M7G H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 1.780 . 13.570 . 13.694 . -2.220 0.848 -1.958 33 . 30724 M7G H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 2.692 . 12.784 . 12.482 . -0.710 1.127 -1.057 34 . 30724 M7G H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 0.149 . 12.659 . 12.560 . -2.873 -0.909 -0.324 35 . 30724 M7G H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 0.841 . 10.334 . 14.516 . -2.236 1.914 0.550 36 . 30724 M7G HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . -1.051 . 11.162 . 15.493 . -4.464 1.792 1.069 37 . 30724 M7G H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . -1.407 . 9.346 . 13.440 . -1.841 1.284 2.739 38 . 30724 M7G HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . -2.425 . 10.533 . 11.815 . -4.147 1.232 2.930 39 . 30724 M7G H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -0.339 . 9.493 . 11.012 . -2.416 -1.631 2.183 40 . 30724 M7G H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . 3.078 . 9.069 . 12.566 . -0.462 -2.933 3.679 41 . 30724 M7G H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . 2.227 . 8.975 . 14.010 . -1.471 -1.960 4.790 42 . 30724 M7G HM71 HM71 HM71 1HM7 . H . . N 0 . . . 0 no no . . . . 3.963 . 5.540 . 13.838 . 2.027 -1.895 6.472 43 . 30724 M7G HM72 HM72 HM72 2HM7 . H . . N 0 . . . 0 no no . . . . 4.603 . 7.118 . 13.303 . 0.379 -2.429 6.878 44 . 30724 M7G HM73 HM73 HM73 3HM7 . H . . N 0 . . . 0 no no . . . . 3.714 . 7.019 . 14.805 . 1.383 -3.399 5.773 45 . 30724 M7G HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -0.063 . 3.918 . 11.344 . 3.336 1.954 4.289 46 . 30724 M7G HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . -2.394 . 6.206 . 10.080 . 1.531 3.185 1.548 47 . 30724 M7G HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . -2.278 . 4.822 . 10.983 . 2.862 3.441 2.539 48 . 30724 M7G stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PA O1A no N 1 . 30724 M7G 2 . SING PA O2A no N 2 . 30724 M7G 3 . SING PA O3A no N 3 . 30724 M7G 4 . SING PA O5' no N 4 . 30724 M7G 5 . SING O2A HOA2 no N 5 . 30724 M7G 6 . SING O3A PB no N 6 . 30724 M7G 7 . SING O5' C5' no N 7 . 30724 M7G 8 . DOUB PB O1B no N 8 . 30724 M7G 9 . SING PB O2B no N 9 . 30724 M7G 10 . SING PB O3B no N 10 . 30724 M7G 11 . SING O2B HOB2 no N 11 . 30724 M7G 12 . SING O3B HOB3 no N 12 . 30724 M7G 13 . SING C5' C4' no N 13 . 30724 M7G 14 . SING C5' H5'1 no N 14 . 30724 M7G 15 . SING C5' H5'2 no N 15 . 30724 M7G 16 . SING C4' O4' no N 16 . 30724 M7G 17 . SING C4' C3' no N 17 . 30724 M7G 18 . SING C4' H4' no N 18 . 30724 M7G 19 . SING O4' C1' no N 19 . 30724 M7G 20 . SING C3' O3' no N 20 . 30724 M7G 21 . SING C3' C2' no N 21 . 30724 M7G 22 . SING C3' H3' no N 22 . 30724 M7G 23 . SING O3' HO3' no N 23 . 30724 M7G 24 . SING C2' O2' no N 24 . 30724 M7G 25 . SING C2' C1' no N 25 . 30724 M7G 26 . SING C2' H2' no N 26 . 30724 M7G 27 . SING O2' HO2' no N 27 . 30724 M7G 28 . SING C1' N9 no N 28 . 30724 M7G 29 . SING C1' H1' no N 29 . 30724 M7G 30 . SING N9 C8 no N 30 . 30724 M7G 31 . SING N9 C4 no N 31 . 30724 M7G 32 . SING C8 N7 no N 32 . 30724 M7G 33 . SING C8 H81 no N 33 . 30724 M7G 34 . SING C8 H82 no N 34 . 30724 M7G 35 . SING N7 CM7 no N 35 . 30724 M7G 36 . SING N7 C5 no N 36 . 30724 M7G 37 . SING CM7 HM71 no N 37 . 30724 M7G 38 . SING CM7 HM72 no N 38 . 30724 M7G 39 . SING CM7 HM73 no N 39 . 30724 M7G 40 . SING C5 C6 no N 40 . 30724 M7G 41 . DOUB C5 C4 no N 41 . 30724 M7G 42 . DOUB C6 O6 no N 42 . 30724 M7G 43 . SING C6 N1 no N 43 . 30724 M7G 44 . SING N1 C2 no N 44 . 30724 M7G 45 . SING N1 HN1 no N 45 . 30724 M7G 46 . SING C2 N2 no N 46 . 30724 M7G 47 . DOUB C2 N3 no N 47 . 30724 M7G 48 . SING N2 HN21 no N 48 . 30724 M7G 49 . SING N2 HN22 no N 49 . 30724 M7G 50 . SING N3 C4 no N 50 . 30724 M7G stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30724 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM 1H Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 Cap1G-TPUA 1H . . 1 $entity_1 . . 150 . . uM . . . . 30724 1 2 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 1 3 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 1 4 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30724 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM Gh Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 Cap1G-TPUA Gh . . 1 $entity_1 . . 150 . . uM . . . . 30724 2 2 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 2 3 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 2 4 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30724 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM A2rGr Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 Cap1G-TPUA A2rGr . . 1 $entity_1 . . 150 . . uM . . . . 30724 3 2 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 3 3 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 3 4 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30724 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM GhU6r Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 Cap1G-TPUA GhU6r . . 1 $entity_1 . . 150 . . uM . . . . 30724 4 2 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 4 3 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 4 4 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30724 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM U6r Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 Cap1G-TPUA U6r . . 1 $entity_1 . . 150 . . uM . . . . 30724 5 2 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 5 3 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 5 4 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 30724 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM C6r Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 Cap1G-TPUA C6r . . 1 $entity_1 . . 150 . . uM . . . . 30724 6 2 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 6 3 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 6 4 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 30724 _Sample.ID 7 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM C6rU6r Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 Cap1G-TPUA C6rU6r . . 1 $entity_1 . . 150 . . uM . . . . 30724 7 2 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 7 3 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 7 4 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 30724 _Sample.ID 8 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM AhCh Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 Cap1G-TPUA AhCh . . 1 $entity_1 . . 150 . . uM . . . . 30724 8 2 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 8 3 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 8 4 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 30724 _Sample.ID 9 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM U6r Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 Cap1G-TPUA U6r . . 1 $entity_1 . . 150 . . uM . . . . 30724 9 2 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 9 3 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 9 4 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 9 stop_ save_ save_sample_10 _Sample.Sf_category sample _Sample.Sf_framecode sample_10 _Sample.Entry_ID 30724 _Sample.ID 10 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM 1H Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 Cap1G-TPUA 1H . . 1 $entity_1 . . 150 . . uM . . . . 30724 10 2 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 10 3 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 10 4 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 10 stop_ save_ save_sample_11 _Sample.Sf_category sample _Sample.Sf_framecode sample_11 _Sample.Entry_ID 30724 _Sample.ID 11 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM Gh Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 Cap1G-TPUA Gh . . 1 $entity_1 . . 150 . . uM . . . . 30724 11 2 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 11 3 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 11 4 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 11 stop_ save_ save_sample_12 _Sample.Sf_category sample _Sample.Sf_framecode sample_12 _Sample.Entry_ID 30724 _Sample.ID 12 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM 1H 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 12 2 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 12 3 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 12 4 2G-TPUA 1H . . 1 $entity_1 . . 150 . . uM . . . . 30724 12 stop_ save_ save_sample_13 _Sample.Sf_category sample _Sample.Sf_framecode sample_13 _Sample.Entry_ID 30724 _Sample.ID 13 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM Ah 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 13 2 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 13 3 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 13 4 2G-TPUA Ah . . 1 $entity_1 . . 150 . . uM . . . . 30724 13 stop_ save_ save_sample_14 _Sample.Sf_category sample _Sample.Sf_framecode sample_14 _Sample.Entry_ID 30724 _Sample.ID 14 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM Ch 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 14 2 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 14 3 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 14 4 2G-TPUA Ch . . 1 $entity_1 . . 150 . . uM . . . . 30724 14 stop_ save_ save_sample_15 _Sample.Sf_category sample _Sample.Sf_framecode sample_15 _Sample.Entry_ID 30724 _Sample.ID 15 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM Uh 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 15 2 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 15 3 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 15 4 2G-TPUA Uh . . 1 $entity_1 . . 150 . . uM . . . . 30724 15 stop_ save_ save_sample_16 _Sample.Sf_category sample _Sample.Sf_framecode sample_16 _Sample.Entry_ID 30724 _Sample.ID 16 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM A2rCr 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 16 2 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 16 3 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 16 4 2G-TPUA A2rCr . . 1 $entity_1 . . 150 . . uM . . . . 30724 16 stop_ save_ save_sample_17 _Sample.Sf_category sample _Sample.Sf_framecode sample_17 _Sample.Entry_ID 30724 _Sample.ID 17 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM A2rUr 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 17 2 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 17 3 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 17 4 2G-TPUA A2rUr . . 1 $entity_1 . . 150 . . uM . . . . 30724 17 stop_ save_ save_sample_18 _Sample.Sf_category sample _Sample.Sf_framecode sample_18 _Sample.Entry_ID 30724 _Sample.ID 18 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM C6rUr 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 18 2 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 18 3 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 18 4 2G-TPUA C6rUr . . 1 $entity_1 . . 150 . . uM . . . . 30724 18 stop_ save_ save_sample_19 _Sample.Sf_category sample _Sample.Sf_framecode sample_19 _Sample.Entry_ID 30724 _Sample.ID 19 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM CrU6r 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 19 2 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 19 3 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 19 4 2G-TPUA CrU6r . . 1 $entity_1 . . 150 . . uM . . . . 30724 19 stop_ save_ save_sample_20 _Sample.Sf_category sample _Sample.Sf_framecode sample_20 _Sample.Entry_ID 30724 _Sample.ID 20 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM AhCh 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 20 2 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 20 3 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 20 4 2G-TPUA AhCh . . 1 $entity_1 . . 150 . . uM . . . . 30724 20 stop_ save_ save_sample_21 _Sample.Sf_category sample _Sample.Sf_framecode sample_21 _Sample.Entry_ID 30724 _Sample.ID 21 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM ChGh 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 21 2 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 21 3 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 21 4 2G-TPUA ChGh . . 1 $entity_1 . . 150 . . uM . . . . 30724 21 stop_ save_ save_sample_22 _Sample.Sf_category sample _Sample.Sf_framecode sample_22 _Sample.Entry_ID 30724 _Sample.ID 22 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM GhUh 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 22 2 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 22 3 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 22 4 2G-TPUA GhUh . . 1 $entity_1 . . 150 . . uM . . . . 30724 22 stop_ save_ save_sample_23 _Sample.Sf_category sample _Sample.Sf_framecode sample_23 _Sample.Entry_ID 30724 _Sample.ID 23 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM AhUh 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' _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 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 23 2 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 23 3 KCl 'natural abundance' . . . . . . 122 . . mM . . . . 30724 23 4 2G-TPUA AhUh . . 1 $entity_1 . . 150 . . uM . . . . 30724 23 stop_ save_ save_sample_24 _Sample.Sf_category sample _Sample.Sf_framecode sample_24 _Sample.Entry_ID 30724 _Sample.ID 24 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM AhGh 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 M KCl, 100% D2O' _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 KH2PO4 Deuterated . . . . . . 10 . . mM . . . . 30724 24 2 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 30724 24 3 KCl 'natural abundance' . . . . . . 122 . . M . . . . 30724 24 4 2G-TPUA AhGh . . 1 $entity_1 . . 150 . . uM . . . . 30724 24 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 30724 _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' 133 . mM 30724 1 pH 7.4 . pH 30724 1 pressure 1 . atm 30724 1 temperature 308 . K 30724 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30724 _Software.ID 1 _Software.Type . _Software.Name NMRFx _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30724 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30724 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30724 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30724 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30724 2 . 'data analysis' 30724 2 . 'peak picking' 30724 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30724 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30724 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'geometry optimization' 30724 3 . refinement 30724 3 . 'structure calculation' 30724 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30724 _Software.ID 4 _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' . . 30724 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30724 4 . 'structure calculation' 30724 4 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 30724 _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 800 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 30724 _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 . 800 . . . 30724 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 30724 _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 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 10 '2D 1H-1H NOESY' no . . . . . . . . . . 10 $sample_10 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 11 '2D 1H-1H NOESY' no . . . . . . . . . . 11 $sample_11 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 12 '2D 1H-1H NOESY' no . . . . . . . . . . 12 $sample_12 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 13 '2D 1H-1H NOESY' no . . . . . . . . . . 13 $sample_13 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 14 '2D 1H-1H NOESY' no . . . . . . . . . . 14 $sample_14 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 15 '2D 1H-1H NOESY' no . . . . . . . . . . 15 $sample_15 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 16 '2D 1H-1H NOESY' no . . . . . . . . . . 16 $sample_16 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 17 '2D 1H-1H NOESY' no . . . . . . . . . . 17 $sample_17 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 18 '2D 1H-1H NOESY' no . . . . . . . . . . 18 $sample_18 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 19 '2D 1H-1H NOESY' no . . . . . . . . . . 19 $sample_19 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 20 '2D 1H-1H NOESY' no . . . . . . . . . . 20 $sample_20 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 21 '2D 1H-1H NOESY' no . . . . . . . . . . 21 $sample_21 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 22 '2D 1H-1H NOESY' no . . . . . . . . . . 22 $sample_22 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 23 '2D 1H-1H NOESY' no . . . . . . . . . . 23 $sample_23 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 1 24 '2D 1H-1H NOESY' no . . . . . . . . . . 24 $sample_24 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30724 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 30724 _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 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 30724 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 30724 _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' . . . 30724 1 2 '2D 1H-1H NOESY' . . . 30724 1 3 '2D 1H-1H NOESY' . . . 30724 1 4 '2D 1H-1H NOESY' . . . 30724 1 5 '2D 1H-1H NOESY' . . . 30724 1 6 '2D 1H-1H NOESY' . . . 30724 1 7 '2D 1H-1H NOESY' . . . 30724 1 8 '2D 1H-1H NOESY' . . . 30724 1 9 '2D 1H-1H NOESY' . . . 30724 1 10 '2D 1H-1H NOESY' . . . 30724 1 11 '2D 1H-1H NOESY' . . . 30724 1 12 '2D 1H-1H NOESY' . . . 30724 1 13 '2D 1H-1H NOESY' . . . 30724 1 14 '2D 1H-1H NOESY' . . . 30724 1 15 '2D 1H-1H NOESY' . . . 30724 1 16 '2D 1H-1H NOESY' . . . 30724 1 17 '2D 1H-1H NOESY' . . . 30724 1 18 '2D 1H-1H NOESY' . . . 30724 1 19 '2D 1H-1H NOESY' . . . 30724 1 20 '2D 1H-1H NOESY' . . . 30724 1 21 '2D 1H-1H NOESY' . . . 30724 1 22 '2D 1H-1H NOESY' . . . 30724 1 23 '2D 1H-1H NOESY' . . . 30724 1 24 '2D 1H-1H NOESY' . . . 30724 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 M7G H1' H 1 5.6679 0.0141 . 1 . . . . A 2 M7G H1' . 30724 1 2 . 1 . 1 1 1 M7G H2' H 1 4.8060 0.0134 . 1 . . . . A 2 M7G H2' . 30724 1 3 . 1 . 1 1 1 M7G H3' H 1 4.3268 0.0141 . 1 . . . . A 2 M7G H3' . 30724 1 4 . 1 . 1 1 1 M7G H81 H 1 8.4910 0.0094 . 1 . . . . A 2 M7G H81 . 30724 1 5 . 1 . 1 1 1 M7G HM71 H 1 3.3814 0.0096 . 2 . . . . A 2 M7G HM71 . 30724 1 6 . 1 . 1 2 2 G H1' H 1 5.4661 0.0098 . 1 . . . . A 3 G H1' . 30724 1 7 . 1 . 1 2 2 G H2' H 1 4.4237 0.0141 . 1 . . . . A 3 G H2' . 30724 1 8 . 1 . 1 2 2 G H3' H 1 4.4364 0.0141 . 1 . . . . A 3 G H3' . 30724 1 9 . 1 . 1 2 2 G H8 H 1 7.2727 0.0094 . 1 . . . . A 3 G H8 . 30724 1 10 . 1 . 1 3 3 U H1' H 1 5.9159 0.0094 . 1 . . . . A 4 U H1' . 30724 1 11 . 1 . 1 3 3 U H2' H 1 4.5917 0.0141 . 1 . . . . A 4 U H2' . 30724 1 12 . 1 . 1 3 3 U H3' H 1 4.5154 0.0141 . 1 . . . . A 4 U H3' . 30724 1 13 . 1 . 1 3 3 U H5 H 1 5.1065 0.0225 . 1 . . . . A 4 U H5 . 30724 1 14 . 1 . 1 3 3 U H6 H 1 7.6862 0.0095 . 1 . . . . A 4 U H6 . 30724 1 15 . 1 . 1 4 4 C H1' H 1 6.0509 0.0094 . 1 . . . . A 5 C H1' . 30724 1 16 . 1 . 1 4 4 C H2' H 1 4.3288 0.0141 . 1 . . . . A 5 C H2' . 30724 1 17 . 1 . 1 4 4 C H3' H 1 4.4765 0.0141 . 1 . . . . A 5 C H3' . 30724 1 18 . 1 . 1 4 4 C H5 H 1 5.9737 0.0132 . 1 . . . . A 5 C H5 . 30724 1 19 . 1 . 1 4 4 C H6 H 1 7.9027 0.0084 . 1 . . . . A 5 C H6 . 30724 1 20 . 1 . 1 5 5 U H1' H 1 5.6740 0.0094 . 1 . . . . A 6 U H1' . 30724 1 21 . 1 . 1 5 5 U H2' H 1 4.4302 0.0141 . 1 . . . . A 6 U H2' . 30724 1 22 . 1 . 1 5 5 U H3' H 1 4.4895 0.0141 . 1 . . . . A 6 U H3' . 30724 1 23 . 1 . 1 5 5 U H5 H 1 5.7583 0.0075 . 1 . . . . A 6 U H5 . 30724 1 24 . 1 . 1 5 5 U H6 H 1 7.9139 0.0046 . 1 . . . . A 6 U H6 . 30724 1 25 . 1 . 1 6 6 C H1' H 1 5.9436 0.0094 . 1 . . . . A 7 C H1' . 30724 1 26 . 1 . 1 6 6 C H2' H 1 4.4731 0.0141 . 1 . . . . A 7 C H2' . 30724 1 27 . 1 . 1 6 6 C H3' H 1 4.5486 0.0141 . 1 . . . . A 7 C H3' . 30724 1 28 . 1 . 1 6 6 C H5 H 1 5.118 0.0050 . 1 . . . . A 7 C H5 . 30724 1 29 . 1 . 1 6 6 C H6 H 1 7.8440 0.0086 . 1 . . . . A 7 C H6 . 30724 1 30 . 1 . 1 7 7 U H1' H 1 5.9547 0.0094 . 1 . . . . A 8 U H1' . 30724 1 31 . 1 . 1 7 7 U H2' H 1 4.4813 0.0141 . 1 . . . . A 8 U H2' . 30724 1 32 . 1 . 1 7 7 U H3' H 1 4.7056 0.0141 . 1 . . . . A 8 U H3' . 30724 1 33 . 1 . 1 7 7 U H5 H 1 5.9167 0.0125 . 1 . . . . A 8 U H5 . 30724 1 34 . 1 . 1 7 7 U H6 H 1 7.8804 0.0099 . 1 . . . . A 8 U H6 . 30724 1 35 . 1 . 1 8 8 C H1' H 1 5.5452 0.0141 . 1 . . . . A 9 C H1' . 30724 1 36 . 1 . 1 8 8 C H2' H 1 4.3449 0.0000 . 1 . . . . A 9 C H2' . 30724 1 37 . 1 . 1 8 8 C H3' H 1 4.5389 0.0000 . 1 . . . . A 9 C H3' . 30724 1 38 . 1 . 1 8 8 C H5 H 1 5.6010 0.0116 . 1 . . . . A 9 C H5 . 30724 1 39 . 1 . 1 8 8 C H6 H 1 7.8438 0.0079 . 1 . . . . A 9 C H6 . 30724 1 40 . 1 . 1 9 9 U H1' H 1 5.5298 0.0141 . 1 . . . . A 10 U H1' . 30724 1 41 . 1 . 1 9 9 U H2' H 1 4.4992 0.0134 . 1 . . . . A 10 U H2' . 30724 1 42 . 1 . 1 9 9 U H3' H 1 4.5415 0.0000 . 1 . . . . A 10 U H3' . 30724 1 43 . 1 . 1 9 9 U H5 H 1 5.3623 0.0158 . 1 . . . . A 10 U H5 . 30724 1 44 . 1 . 1 9 9 U H6 H 1 7.9191 0.0150 . 1 . . . . A 10 U H6 . 30724 1 45 . 1 . 1 10 10 U H1' H 1 5.6285 0.0098 . 1 . . . . A 11 U H1' . 30724 1 46 . 1 . 1 10 10 U H2' H 1 4.5623 0.0141 . 1 . . . . A 11 U H2' . 30724 1 47 . 1 . 1 10 10 U H3' H 1 4.6323 0.0141 . 1 . . . . A 11 U H3' . 30724 1 48 . 1 . 1 10 10 U H5 H 1 5.5582 0.0088 . 1 . . . . A 11 U H5 . 30724 1 49 . 1 . 1 10 10 U H6 H 1 7.9409 0.0117 . 1 . . . . A 11 U H6 . 30724 1 50 . 1 . 1 11 11 G H1' H 1 5.7238 0.0090 . 1 . . . . A 12 G H1' . 30724 1 51 . 1 . 1 11 11 G H2' H 1 4.6350 0.0141 . 1 . . . . A 12 G H2' . 30724 1 52 . 1 . 1 11 11 G H3' H 1 4.3917 0.0141 . 1 . . . . A 12 G H3' . 30724 1 53 . 1 . 1 11 11 G H8 H 1 7.6419 0.0094 . 1 . . . . A 12 G H8 . 30724 1 54 . 1 . 1 12 12 U H1' H 1 5.3389 0.0094 . 1 . . . . A 13 U H1' . 30724 1 55 . 1 . 1 12 12 U H2' H 1 4.0665 0.0141 . 1 . . . . A 13 U H2' . 30724 1 56 . 1 . 1 12 12 U H3' H 1 4.5523 0.0141 . 1 . . . . A 13 U H3' . 30724 1 57 . 1 . 1 12 12 U H5 H 1 5.4341 0.0214 . 1 . . . . A 13 U H5 . 30724 1 58 . 1 . 1 12 12 U H6 H 1 7.6809 0.0101 . 1 . . . . A 13 U H6 . 30724 1 59 . 1 . 1 13 13 U H1' H 1 5.5883 0.0094 . 1 . . . . A 14 U H1' . 30724 1 60 . 1 . 1 13 13 U H2' H 1 4.5640 0.0134 . 1 . . . . A 14 U H2' . 30724 1 61 . 1 . 1 13 13 U H3' H 1 4.5924 0.0000 . 1 . . . . A 14 U H3' . 30724 1 62 . 1 . 1 13 13 U H5 H 1 5.5447 0.0158 . 1 . . . . A 14 U H5 . 30724 1 63 . 1 . 1 13 13 U H6 H 1 7.9555 0.0074 . 1 . . . . A 14 U H6 . 30724 1 64 . 1 . 1 14 14 A H1' H 1 5.7961 0.0094 . 1 . . . . A 15 A H1' . 30724 1 65 . 1 . 1 14 14 A H2 H 1 6.6959 0.0028 . 1 . . . . A 15 A H2 . 30724 1 66 . 1 . 1 14 14 A H2' H 1 4.5061 0.0141 . 1 . . . . A 15 A H2' . 30724 1 67 . 1 . 1 14 14 A H3' H 1 4.6403 0.0141 . 1 . . . . A 15 A H3' . 30724 1 68 . 1 . 1 14 14 A H8 H 1 8.0542 0.0094 . 1 . . . . A 15 A H8 . 30724 1 69 . 1 . 1 15 15 G H1' H 1 5.7016 0.0094 . 1 . . . . A 16 G H1' . 30724 1 70 . 1 . 1 15 15 G H2' H 1 4.4106 0.0141 . 1 . . . . A 16 G H2' . 30724 1 71 . 1 . 1 15 15 G H3' H 1 4.7132 0.0141 . 1 . . . . A 16 G H3' . 30724 1 72 . 1 . 1 15 15 G H8 H 1 7.5250 0.0094 . 1 . . . . A 16 G H8 . 30724 1 73 . 1 . 1 16 16 A H1' H 1 6.1730 0.0098 . 1 . . . . A 17 A H1' . 30724 1 74 . 1 . 1 16 16 A H2 H 1 8.2301 0.0048 . 1 . . . . A 17 A H2 . 30724 1 75 . 1 . 1 16 16 A H2' H 1 4.8317 0.0141 . 1 . . . . A 17 A H2' . 30724 1 76 . 1 . 1 16 16 A H3' H 1 4.8532 0.0141 . 1 . . . . A 17 A H3' . 30724 1 77 . 1 . 1 16 16 A H8 H 1 8.3810 0.0094 . 1 . . . . A 17 A H8 . 30724 1 78 . 1 . 1 17 17 C H1' H 1 5.3972 0.0098 . 1 . . . . A 18 C H1' . 30724 1 79 . 1 . 1 17 17 C H2' H 1 4.2573 0.0000 . 1 . . . . A 18 C H2' . 30724 1 80 . 1 . 1 17 17 C H3' H 1 4.3463 0.0000 . 1 . . . . A 18 C H3' . 30724 1 81 . 1 . 1 17 17 C H5 H 1 5.3632 0.0225 . 1 . . . . A 18 C H5 . 30724 1 82 . 1 . 1 17 17 C H6 H 1 7.6471 0.0150 . 1 . . . . A 18 C H6 . 30724 1 83 . 1 . 1 18 18 C H1' H 1 5.4808 0.0141 . 1 . . . . A 19 C H1' . 30724 1 84 . 1 . 1 18 18 C H2' H 1 4.5209 0.0000 . 1 . . . . A 19 C H2' . 30724 1 85 . 1 . 1 18 18 C H3' H 1 4.5596 0.0000 . 1 . . . . A 19 C H3' . 30724 1 86 . 1 . 1 18 18 C H5 H 1 5.4545 0.0060 . 1 . . . . A 19 C H5 . 30724 1 87 . 1 . 1 18 18 C H6 H 1 7.7619 0.0150 . 1 . . . . A 19 C H6 . 30724 1 88 . 1 . 1 19 19 A H1' H 1 5.9178 0.0094 . 1 . . . . A 20 A H1' . 30724 1 89 . 1 . 1 19 19 A H2 H 1 7.0591 0.0037 . 1 . . . . A 20 A H2 . 30724 1 90 . 1 . 1 19 19 A H2' H 1 4.7376 0.0141 . 1 . . . . A 20 A H2' . 30724 1 91 . 1 . 1 19 19 A H3' H 1 4.6714 0.0141 . 1 . . . . A 20 A H3' . 30724 1 92 . 1 . 1 19 19 A H8 H 1 7.9942 0.0094 . 1 . . . . A 20 A H8 . 30724 1 93 . 1 . 1 20 20 G H1' H 1 5.5129 0.0141 . 1 . . . . A 21 G H1' . 30724 1 94 . 1 . 1 20 20 G H2' H 1 4.3971 0.0000 . 1 . . . . A 21 G H2' . 30724 1 95 . 1 . 1 20 20 G H3' H 1 4.4214 0.0000 . 1 . . . . A 21 G H3' . 30724 1 96 . 1 . 1 20 20 G H8 H 1 7.0565 0.0091 . 1 . . . . A 21 G H8 . 30724 1 97 . 1 . 1 21 21 G H1' H 1 5.7117 0.0080 . 1 . . . . A 22 G H1' . 30724 1 98 . 1 . 1 21 21 G H2' H 1 4.6594 0.0000 . 1 . . . . A 22 G H2' . 30724 1 99 . 1 . 1 21 21 G H3' H 1 4.2928 0.0000 . 1 . . . . A 22 G H3' . 30724 1 100 . 1 . 1 21 21 G H8 H 1 7.3220 0.0075 . 1 . . . . A 22 G H8 . 30724 1 101 . 1 . 1 22 22 U H1' H 1 5.8516 0.0094 . 1 . . . . A 23 U H1' . 30724 1 102 . 1 . 1 22 22 U H2' H 1 4.3255 0.0141 . 1 . . . . A 23 U H2' . 30724 1 103 . 1 . 1 22 22 U H3' H 1 4.4100 0.0141 . 1 . . . . A 23 U H3' . 30724 1 104 . 1 . 1 22 22 U H5 H 1 5.5991 0.0214 . 1 . . . . A 23 U H5 . 30724 1 105 . 1 . 1 22 22 U H6 H 1 7.6933 0.0150 . 1 . . . . A 23 U H6 . 30724 1 106 . 1 . 1 23 23 C H1' H 1 5.9027 0.0094 . 1 . . . . A 24 C H1' . 30724 1 107 . 1 . 1 23 23 C H2' H 1 4.3154 0.0141 . 1 . . . . A 24 C H2' . 30724 1 108 . 1 . 1 23 23 C H3' H 1 4.4680 0.0141 . 1 . . . . A 24 C H3' . 30724 1 109 . 1 . 1 23 23 C H5 H 1 5.9085 0.0127 . 1 . . . . A 24 C H5 . 30724 1 110 . 1 . 1 23 23 C H6 H 1 7.8411 0.0048 . 1 . . . . A 24 C H6 . 30724 1 111 . 1 . 1 24 24 G H1' H 1 5.6673 0.0094 . 1 . . . . A 25 G H1' . 30724 1 112 . 1 . 1 24 24 G H2' H 1 4.8255 0.0141 . 1 . . . . A 25 G H2' . 30724 1 113 . 1 . 1 24 24 G H3' H 1 4.5720 0.0141 . 1 . . . . A 25 G H3' . 30724 1 114 . 1 . 1 24 24 G H8 H 1 7.7147 0.0094 . 1 . . . . A 25 G H8 . 30724 1 115 . 1 . 1 25 25 A H1' H 1 6.0511 0.0094 . 1 . . . . A 26 A H1' . 30724 1 116 . 1 . 1 25 25 A H2 H 1 7.5329 0.0047 . 1 . . . . A 26 A H2 . 30724 1 117 . 1 . 1 25 25 A H2' H 1 4.7375 0.0134 . 1 . . . . A 26 A H2' . 30724 1 118 . 1 . 1 25 25 A H3' H 1 4.5745 0.0141 . 1 . . . . A 26 A H3' . 30724 1 119 . 1 . 1 25 25 A H8 H 1 7.9238 0.0094 . 1 . . . . A 26 A H8 . 30724 1 120 . 1 . 1 26 26 G H1' H 1 5.6763 0.0098 . 1 . . . . A 27 G H1' . 30724 1 121 . 1 . 1 26 26 G H2' H 1 4.4087 0.0000 . 1 . . . . A 27 G H2' . 30724 1 122 . 1 . 1 26 26 G H3' H 1 4.4565 0.0000 . 1 . . . . A 27 G H3' . 30724 1 123 . 1 . 1 26 26 G H8 H 1 7.2347 0.0134 . 1 . . . . A 27 G H8 . 30724 1 124 . 1 . 1 27 27 C H1' H 1 5.5184 0.0146 . 1 . . . . A 28 C H1' . 30724 1 125 . 1 . 1 27 27 C H2' H 1 4.2409 0.0000 . 1 . . . . A 28 C H2' . 30724 1 126 . 1 . 1 27 27 C H3' H 1 4.4252 0.0000 . 1 . . . . A 28 C H3' . 30724 1 127 . 1 . 1 27 27 C H5 H 1 5.1595 0.0085 . 1 . . . . A 28 C H5 . 30724 1 128 . 1 . 1 27 27 C H6 H 1 7.5335 0.0086 . 1 . . . . A 28 C H6 . 30724 1 129 . 1 . 1 28 28 C H1' H 1 5.8835 0.0000 . 1 . . . . A 29 C H1' . 30724 1 130 . 1 . 1 28 28 C H2' H 1 4.2553 0.0000 . 1 . . . . A 29 C H2' . 30724 1 131 . 1 . 1 28 28 C H3' H 1 4.3987 0.0000 . 1 . . . . A 29 C H3' . 30724 1 132 . 1 . 1 28 28 C H5 H 1 5.4968 0.0225 . 1 . . . . A 29 C H5 . 30724 1 133 . 1 . 1 28 28 C H6 H 1 7.5179 0.0105 . 1 . . . . A 29 C H6 . 30724 1 134 . 1 . 1 29 29 C H1' H 1 5.8287 0.0141 . 1 . . . . A 30 C H1' . 30724 1 135 . 1 . 1 29 29 C H2' H 1 4.2939 0.0000 . 1 . . . . A 30 C H2' . 30724 1 136 . 1 . 1 29 29 C H3' H 1 4.4131 0.0000 . 1 . . . . A 30 C H3' . 30724 1 137 . 1 . 1 29 29 C H5 H 1 6.0528 0.0158 . 1 . . . . A 30 C H5 . 30724 1 138 . 1 . 1 29 29 C H6 H 1 7.7792 0.0125 . 1 . . . . A 30 C H6 . 30724 1 139 . 1 . 1 30 30 G H1' H 1 5.4632 0.0094 . 1 . . . . A 31 G H1' . 30724 1 140 . 1 . 1 30 30 G H2' H 1 4.6180 0.0141 . 1 . . . . A 31 G H2' . 30724 1 141 . 1 . 1 30 30 G H3' H 1 4.7165 0.0141 . 1 . . . . A 31 G H3' . 30724 1 142 . 1 . 1 30 30 G H8 H 1 7.7930 0.0094 . 1 . . . . A 31 G H8 . 30724 1 143 . 1 . 1 31 31 G H1' H 1 5.5219 0.0051 . 1 . . . . A 32 G H1' . 30724 1 144 . 1 . 1 31 31 G H2' H 1 4.4993 0.0141 . 1 . . . . A 32 G H2' . 30724 1 145 . 1 . 1 31 31 G H3' H 1 4.6563 0.0141 . 1 . . . . A 32 G H3' . 30724 1 146 . 1 . 1 31 31 G H8 H 1 7.5789 0.0094 . 1 . . . . A 32 G H8 . 30724 1 147 . 1 . 1 32 32 G H1' H 1 5.9133 0.0098 . 1 . . . . A 33 G H1' . 30724 1 148 . 1 . 1 32 32 G H2' H 1 4.5244 0.0141 . 1 . . . . A 33 G H2' . 30724 1 149 . 1 . 1 32 32 G H3' H 1 4.9313 0.0114 . 1 . . . . A 33 G H3' . 30724 1 150 . 1 . 1 32 32 G H8 H 1 7.9043 0.0037 . 1 . . . . A 33 G H8 . 30724 1 151 . 1 . 1 33 33 A H1' H 1 6.0616 0.0094 . 1 . . . . A 34 A H1' . 30724 1 152 . 1 . 1 33 33 A H2 H 1 8.2711 0.0048 . 1 . . . . A 34 A H2 . 30724 1 153 . 1 . 1 33 33 A H2' H 1 4.9279 0.0134 . 1 . . . . A 34 A H2' . 30724 1 154 . 1 . 1 33 33 A H3' H 1 4.6290 0.0141 . 1 . . . . A 34 A H3' . 30724 1 155 . 1 . 1 33 33 A H8 H 1 8.3902 0.0061 . 1 . . . . A 34 A H8 . 30724 1 156 . 1 . 1 34 34 G H1' H 1 5.4046 0.0098 . 1 . . . . A 35 G H1' . 30724 1 157 . 1 . 1 34 34 G H2' H 1 4.4366 0.0000 . 1 . . . . A 35 G H2' . 30724 1 158 . 1 . 1 34 34 G H3' H 1 4.3544 0.0000 . 1 . . . . A 35 G H3' . 30724 1 159 . 1 . 1 34 34 G H8 H 1 7.4072 0.0083 . 1 . . . . A 35 G H8 . 30724 1 160 . 1 . 1 35 35 C H1' H 1 5.5574 0.0141 . 1 . . . . A 36 C H1' . 30724 1 161 . 1 . 1 35 35 C H2' H 1 4.4476 0.0000 . 1 . . . . A 36 C H2' . 30724 1 162 . 1 . 1 35 35 C H3' H 1 4.5694 0.0000 . 1 . . . . A 36 C H3' . 30724 1 163 . 1 . 1 35 35 C H5 H 1 5.2332 0.0101 . 1 . . . . A 36 C H5 . 30724 1 164 . 1 . 1 35 35 C H6 H 1 7.7956 0.0106 . 1 . . . . A 36 C H6 . 30724 1 165 . 1 . 1 36 36 U H1' H 1 5.6024 0.0077 . 1 . . . . A 37 U H1' . 30724 1 166 . 1 . 1 36 36 U H2' H 1 4.5380 0.0000 . 1 . . . . A 37 U H2' . 30724 1 167 . 1 . 1 36 36 U H3' H 1 4.4901 0.0000 . 1 . . . . A 37 U H3' . 30724 1 168 . 1 . 1 36 36 U H5 H 1 5.4102 0.0214 . 1 . . . . A 37 U H5 . 30724 1 169 . 1 . 1 36 36 U H6 H 1 7.8668 0.0091 . 1 . . . . A 37 U H6 . 30724 1 170 . 1 . 1 37 37 C H1' H 1 5.5188 0.0098 . 1 . . . . A 38 C H1' . 30724 1 171 . 1 . 1 37 37 C H2' H 1 4.6539 0.0000 . 1 . . . . A 38 C H2' . 30724 1 172 . 1 . 1 37 37 C H3' H 1 4.4132 0.0000 . 1 . . . . A 38 C H3' . 30724 1 173 . 1 . 1 37 37 C H5 H 1 5.6179 0.0158 . 1 . . . . A 38 C H5 . 30724 1 174 . 1 . 1 37 37 C H6 H 1 7.7101 0.0094 . 1 . . . . A 38 C H6 . 30724 1 175 . 1 . 1 38 38 U H1' H 1 5.6192 0.0000 . 1 . . . . A 39 U H1' . 30724 1 176 . 1 . 1 38 38 U H2' H 1 4.1432 0.0000 . 1 . . . . A 39 U H2' . 30724 1 177 . 1 . 1 38 38 U H3' H 1 4.5289 0.0000 . 1 . . . . A 39 U H3' . 30724 1 178 . 1 . 1 38 38 U H5 H 1 5.6087 0.0000 . 1 . . . . A 39 U H5 . 30724 1 179 . 1 . 1 38 38 U H6 H 1 7.7652 0.0000 . 1 . . . . A 39 U H6 . 30724 1 180 . 1 . 1 39 39 C H1' H 1 5.5483 0.0090 . 1 . . . . A 40 C H1' . 30724 1 181 . 1 . 1 39 39 C H2' H 1 4.4055 0.0000 . 1 . . . . A 40 C H2' . 30724 1 182 . 1 . 1 39 39 C H3' H 1 4.5524 0.0000 . 1 . . . . A 40 C H3' . 30724 1 183 . 1 . 1 39 39 C H5 H 1 5.8496 0.0071 . 1 . . . . A 40 C H5 . 30724 1 184 . 1 . 1 39 39 C H6 H 1 7.8769 0.0000 . 1 . . . . A 40 C H6 . 30724 1 185 . 1 . 1 40 40 U H1' H 1 5.5141 0.0141 . 1 . . . . A 41 U H1' . 30724 1 186 . 1 . 1 40 40 U H2' H 1 4.5889 0.0000 . 1 . . . . A 41 U H2' . 30724 1 187 . 1 . 1 40 40 U H3' H 1 4.5880 0.0000 . 1 . . . . A 41 U H3' . 30724 1 188 . 1 . 1 40 40 U H5 H 1 5.3388 0.0135 . 1 . . . . A 41 U H5 . 30724 1 189 . 1 . 1 40 40 U H6 H 1 7.8433 0.0158 . 1 . . . . A 41 U H6 . 30724 1 190 . 1 . 1 41 41 G H1' H 1 5.8029 0.0141 . 1 . . . . A 42 G H1' . 30724 1 191 . 1 . 1 41 41 G H2' H 1 4.5818 0.0000 . 1 . . . . A 42 G H2' . 30724 1 192 . 1 . 1 41 41 G H3' H 1 4.5883 0.0000 . 1 . . . . A 42 G H3' . 30724 1 193 . 1 . 1 41 41 G H8 H 1 7.6559 0.0134 . 1 . . . . A 42 G H8 . 30724 1 194 . 1 . 1 42 42 G H1' H 1 5.6195 0.0141 . 1 . . . . A 43 G H1' . 30724 1 195 . 1 . 1 42 42 G H2' H 1 4.4609 0.0000 . 1 . . . . A 43 G H2' . 30724 1 196 . 1 . 1 42 42 G H3' H 1 4.4498 0.0000 . 1 . . . . A 43 G H3' . 30724 1 197 . 1 . 1 42 42 G H8 H 1 7.0541 0.0094 . 1 . . . . A 43 G H8 . 30724 1 198 . 1 . 1 43 43 C H1' H 1 5.3905 0.0141 . 1 . . . . A 44 C H1' . 30724 1 199 . 1 . 1 43 43 C H2' H 1 4.4152 0.0000 . 1 . . . . A 44 C H2' . 30724 1 200 . 1 . 1 43 43 C H3' H 1 4.4493 0.0000 . 1 . . . . A 44 C H3' . 30724 1 201 . 1 . 1 43 43 C H5 H 1 5.2320 0.0214 . 1 . . . . A 44 C H5 . 30724 1 202 . 1 . 1 43 43 C H6 H 1 7.6393 0.0151 . 1 . . . . A 44 C H6 . 30724 1 203 . 1 . 1 44 44 U H1' H 1 5.4363 0.0141 . 1 . . . . A 45 U H1' . 30724 1 204 . 1 . 1 44 44 U H2' H 1 4.5568 0.0134 . 1 . . . . A 45 U H2' . 30724 1 205 . 1 . 1 44 44 U H3' H 1 4.5773 0.0000 . 1 . . . . A 45 U H3' . 30724 1 206 . 1 . 1 44 44 U H5 H 1 5.5245 0.0158 . 1 . . . . A 45 U H5 . 30724 1 207 . 1 . 1 44 44 U H6 H 1 7.9760 0.0150 . 1 . . . . A 45 U H6 . 30724 1 208 . 1 . 1 45 45 A H1' H 1 6.0005 0.0094 . 1 . . . . A 46 A H1' . 30724 1 209 . 1 . 1 45 45 A H2 H 1 6.5901 0.0033 . 1 . . . . A 46 A H2 . 30724 1 210 . 1 . 1 45 45 A H2' H 1 4.5343 0.0141 . 1 . . . . A 46 A H2' . 30724 1 211 . 1 . 1 45 45 A H3' H 1 4.7151 0.0141 . 1 . . . . A 46 A H3' . 30724 1 212 . 1 . 1 45 45 A H8 H 1 8.1137 0.0134 . 1 . . . . A 46 A H8 . 30724 1 213 . 1 . 1 46 46 G H1' H 1 5.5626 0.0141 . 1 . . . . A 47 G H1' . 30724 1 214 . 1 . 1 46 46 G H2' H 1 4.5084 0.0000 . 1 . . . . A 47 G H2' . 30724 1 215 . 1 . 1 46 46 G H3' H 1 4.2598 0.0000 . 1 . . . . A 47 G H3' . 30724 1 216 . 1 . 1 46 46 G H8 H 1 7.0086 0.0094 . 1 . . . . A 47 G H8 . 30724 1 217 . 1 . 1 47 47 C H1' H 1 5.4046 0.0094 . 1 . . . . A 48 C H1' . 30724 1 218 . 1 . 1 47 47 C H2' H 1 4.4522 0.0141 . 1 . . . . A 48 C H2' . 30724 1 219 . 1 . 1 47 47 C H3' H 1 4.5161 0.0141 . 1 . . . . A 48 C H3' . 30724 1 220 . 1 . 1 47 47 C H5 H 1 5.1878 0.0080 . 1 . . . . A 48 C H5 . 30724 1 221 . 1 . 1 47 47 C H6 H 1 7.5616 0.0141 . 1 . . . . A 48 C H6 . 30724 1 222 . 1 . 1 48 48 A H1' H 1 5.8323 0.0094 . 1 . . . . A 49 A H1' . 30724 1 223 . 1 . 1 48 48 A H2 H 1 6.6860 0.0094 . 1 . . . . A 49 A H2 . 30724 1 224 . 1 . 1 48 48 A H2' H 1 4.5575 0.0134 . 1 . . . . A 49 A H2' . 30724 1 225 . 1 . 1 48 48 A H3' H 1 4.6791 0.0141 . 1 . . . . A 49 A H3' . 30724 1 226 . 1 . 1 48 48 A H8 H 1 7.8632 0.0094 . 1 . . . . A 49 A H8 . 30724 1 227 . 1 . 1 49 49 A H1' H 1 5.8656 0.0094 . 1 . . . . A 50 A H1' . 30724 1 228 . 1 . 1 49 49 A H2 H 1 7.4211 0.0047 . 1 . . . . A 50 A H2 . 30724 1 229 . 1 . 1 49 49 A H2' H 1 4.5658 0.0134 . 1 . . . . A 50 A H2' . 30724 1 230 . 1 . 1 49 49 A H3' H 1 4.5616 0.0141 . 1 . . . . A 50 A H3' . 30724 1 231 . 1 . 1 49 49 A H8 H 1 7.7045 0.0098 . 1 . . . . A 50 A H8 . 30724 1 232 . 1 . 1 50 50 G H1' H 1 5.4278 0.0098 . 1 . . . . A 51 G H1' . 30724 1 233 . 1 . 1 50 50 G H2' H 1 4.4922 0.0141 . 1 . . . . A 51 G H2' . 30724 1 234 . 1 . 1 50 50 G H3' H 1 4.4079 0.0141 . 1 . . . . A 51 G H3' . 30724 1 235 . 1 . 1 50 50 G H8 H 1 6.8099 0.0094 . 1 . . . . A 51 G H8 . 30724 1 236 . 1 . 1 51 51 G H1' H 1 5.6265 0.0094 . 1 . . . . A 52 G H1' . 30724 1 237 . 1 . 1 51 51 G H2' H 1 4.6209 0.0141 . 1 . . . . A 52 G H2' . 30724 1 238 . 1 . 1 51 51 G H3' H 1 4.5442 0.0141 . 1 . . . . A 52 G H3' . 30724 1 239 . 1 . 1 51 51 G H8 H 1 7.1062 0.0094 . 1 . . . . A 52 G H8 . 30724 1 240 . 1 . 1 52 52 A H1' H 1 5.8483 0.0046 . 1 . . . . A 53 A H1' . 30724 1 241 . 1 . 1 52 52 A H2 H 1 7.5287 0.0134 . 1 . . . . A 53 A H2 . 30724 1 242 . 1 . 1 52 52 A H2' H 1 4.6231 0.0134 . 1 . . . . A 53 A H2' . 30724 1 243 . 1 . 1 52 52 A H3' H 1 4.6111 0.0000 . 1 . . . . A 53 A H3' . 30724 1 244 . 1 . 1 52 52 A H8 H 1 7.7097 0.0094 . 1 . . . . A 53 A H8 . 30724 1 245 . 1 . 1 53 53 A H1' H 1 5.6600 0.0098 . 1 . . . . A 54 A H1' . 30724 1 246 . 1 . 1 53 53 A H2 H 1 7.7944 0.0046 . 1 . . . . A 54 A H2 . 30724 1 247 . 1 . 1 53 53 A H2' H 1 4.4891 0.0141 . 1 . . . . A 54 A H2' . 30724 1 248 . 1 . 1 53 53 A H3' H 1 4.5864 0.0141 . 1 . . . . A 54 A H3' . 30724 1 249 . 1 . 1 53 53 A H8 H 1 7.6416 0.0094 . 1 . . . . A 54 A H8 . 30724 1 250 . 1 . 1 54 54 C H1' H 1 5.4018 0.0098 . 1 . . . . A 55 C H1' . 30724 1 251 . 1 . 1 54 54 C H2' H 1 4.2585 0.0000 . 1 . . . . A 55 C H2' . 30724 1 252 . 1 . 1 54 54 C H3' H 1 4.2257 0.0000 . 1 . . . . A 55 C H3' . 30724 1 253 . 1 . 1 54 54 C H5 H 1 5.2795 0.0000 . 1 . . . . A 55 C H5 . 30724 1 254 . 1 . 1 54 54 C H6 H 1 7.5135 0.0150 . 1 . . . . A 55 C H6 . 30724 1 255 . 1 . 1 55 55 C H1' H 1 5.5141 0.0000 . 1 . . . . A 56 C H1' . 30724 1 256 . 1 . 1 55 55 C H2' H 1 4.3970 0.0000 . 1 . . . . A 56 C H2' . 30724 1 257 . 1 . 1 55 55 C H3' H 1 4.4495 0.0000 . 1 . . . . A 56 C H3' . 30724 1 258 . 1 . 1 55 55 C H5 H 1 5.5928 0.0000 . 1 . . . . A 56 C H5 . 30724 1 259 . 1 . 1 55 55 C H6 H 1 7.6344 0.0000 . 1 . . . . A 56 C H6 . 30724 1 260 . 1 . 1 56 56 C H1' H 1 5.6520 0.0000 . 1 . . . . A 57 C H1' . 30724 1 261 . 1 . 1 56 56 C H2' H 1 4.4658 0.0000 . 1 . . . . A 57 C H2' . 30724 1 262 . 1 . 1 56 56 C H3' H 1 4.5740 0.0000 . 1 . . . . A 57 C H3' . 30724 1 263 . 1 . 1 56 56 C H5 H 1 5.7258 0.0000 . 1 . . . . A 57 C H5 . 30724 1 264 . 1 . 1 56 56 C H6 H 1 7.7448 0.0225 . 1 . . . . A 57 C H6 . 30724 1 265 . 1 . 1 57 57 A H1' H 1 5.8939 0.0094 . 1 . . . . A 58 A H1' . 30724 1 266 . 1 . 1 57 57 A H2 H 1 7.3950 0.0094 . 1 . . . . A 58 A H2 . 30724 1 267 . 1 . 1 57 57 A H2' H 1 4.5188 0.0141 . 1 . . . . A 58 A H2' . 30724 1 268 . 1 . 1 57 57 A H3' H 1 4.7071 0.0141 . 1 . . . . A 58 A H3' . 30724 1 269 . 1 . 1 57 57 A H8 H 1 8.1153 0.0094 . 1 . . . . A 58 A H8 . 30724 1 270 . 1 . 1 58 58 C H1' H 1 5.3766 0.0094 . 1 . . . . A 59 C H1' . 30724 1 271 . 1 . 1 58 58 C H2' H 1 4.2099 0.0000 . 1 . . . . A 59 C H2' . 30724 1 272 . 1 . 1 58 58 C H3' H 1 4.3771 0.0000 . 1 . . . . A 59 C H3' . 30724 1 273 . 1 . 1 58 58 C H5 H 1 5.2735 0.0225 . 1 . . . . A 59 C H5 . 30724 1 274 . 1 . 1 58 58 C H6 H 1 7.5261 0.0126 . 1 . . . . A 59 C H6 . 30724 1 275 . 1 . 1 59 59 U H1' H 1 5.5048 0.0134 . 1 . . . . A 60 U H1' . 30724 1 276 . 1 . 1 59 59 U H2' H 1 4.6540 0.0000 . 1 . . . . A 60 U H2' . 30724 1 277 . 1 . 1 59 59 U H3' H 1 4.5459 0.0000 . 1 . . . . A 60 U H3' . 30724 1 278 . 1 . 1 59 59 U H5 H 1 5.2853 0.0085 . 1 . . . . A 60 U H5 . 30724 1 279 . 1 . 1 59 59 U H6 H 1 7.7761 0.0084 . 1 . . . . A 60 U H6 . 30724 1 280 . 1 . 1 60 60 G H1' H 1 5.7609 0.0078 . 1 . . . . A 61 G H1' . 30724 1 281 . 1 . 1 60 60 G H2' H 1 4.4817 0.0000 . 1 . . . . A 61 G H2' . 30724 1 282 . 1 . 1 60 60 G H3' H 1 4.5488 0.0000 . 1 . . . . A 61 G H3' . 30724 1 283 . 1 . 1 60 60 G H8 H 1 7.6796 0.0052 . 1 . . . . A 61 G H8 . 30724 1 284 . 1 . 1 61 61 C H1' H 1 5.4345 0.0141 . 1 . . . . A 62 C H1' . 30724 1 285 . 1 . 1 61 61 C H2' H 1 4.4173 0.0000 . 1 . . . . A 62 C H2' . 30724 1 286 . 1 . 1 61 61 C H3' H 1 4.4892 0.0000 . 1 . . . . A 62 C H3' . 30724 1 287 . 1 . 1 61 61 C H5 H 1 5.1643 0.0106 . 1 . . . . A 62 C H5 . 30724 1 288 . 1 . 1 61 61 C H6 H 1 7.6261 0.0150 . 1 . . . . A 62 C H6 . 30724 1 289 . 1 . 1 62 62 U H1' H 1 5.5214 0.0141 . 1 . . . . A 63 U H1' . 30724 1 290 . 1 . 1 62 62 U H2' H 1 4.3910 0.0000 . 1 . . . . A 63 U H2' . 30724 1 291 . 1 . 1 62 62 U H3' H 1 4.4570 0.0000 . 1 . . . . A 63 U H3' . 30724 1 292 . 1 . 1 62 62 U H5 H 1 5.3384 0.0225 . 1 . . . . A 63 U H5 . 30724 1 293 . 1 . 1 62 62 U H6 H 1 7.8058 0.0150 . 1 . . . . A 63 U H6 . 30724 1 294 . 1 . 1 63 63 U H1' H 1 5.5684 0.0141 . 1 . . . . A 64 U H1' . 30724 1 295 . 1 . 1 63 63 U H2' H 1 4.3645 0.0000 . 1 . . . . A 64 U H2' . 30724 1 296 . 1 . 1 63 63 U H3' H 1 4.5668 0.0000 . 1 . . . . A 64 U H3' . 30724 1 297 . 1 . 1 63 63 U H5 H 1 5.5358 0.0000 . 1 . . . . A 64 U H5 . 30724 1 298 . 1 . 1 63 63 U H6 H 1 7.7968 0.0000 . 1 . . . . A 64 U H6 . 30724 1 299 . 1 . 1 64 64 A H1' H 1 5.8505 0.0141 . 1 . . . . A 65 A H1' . 30724 1 300 . 1 . 1 64 64 A H2 H 1 6.9474 0.0141 . 1 . . . . A 65 A H2 . 30724 1 301 . 1 . 1 64 64 A H2' H 1 4.6712 0.0000 . 1 . . . . A 65 A H2' . 30724 1 302 . 1 . 1 64 64 A H3' H 1 4.5827 0.0000 . 1 . . . . A 65 A H3' . 30724 1 303 . 1 . 1 64 64 A H8 H 1 8.1122 0.0094 . 1 . . . . A 65 A H8 . 30724 1 304 . 1 . 1 65 65 A H1' H 1 5.6873 0.0141 . 1 . . . . A 66 A H1' . 30724 1 305 . 1 . 1 65 65 A H2 H 1 7.6027 0.0094 . 1 . . . . A 66 A H2 . 30724 1 306 . 1 . 1 65 65 A H2' H 1 4.5851 0.0000 . 1 . . . . A 66 A H2' . 30724 1 307 . 1 . 1 65 65 A H3' H 1 4.6030 0.0000 . 1 . . . . A 66 A H3' . 30724 1 308 . 1 . 1 65 65 A H8 H 1 7.5965 0.0098 . 1 . . . . A 66 A H8 . 30724 1 309 . 1 . 1 66 66 G H1' H 1 5.4008 0.0141 . 1 . . . . A 67 G H1' . 30724 1 310 . 1 . 1 66 66 G H2' H 1 4.4564 0.0000 . 1 . . . . A 67 G H2' . 30724 1 311 . 1 . 1 66 66 G H3' H 1 4.3862 0.0000 . 1 . . . . A 67 G H3' . 30724 1 312 . 1 . 1 66 66 G H8 H 1 7.0412 0.0094 . 1 . . . . A 67 G H8 . 30724 1 313 . 1 . 1 67 67 C H1' H 1 5.5149 0.0086 . 1 . . . . A 68 C H1' . 30724 1 314 . 1 . 1 67 67 C H2' H 1 4.3999 0.0000 . 1 . . . . A 68 C H2' . 30724 1 315 . 1 . 1 67 67 C H3' H 1 4.3924 0.0000 . 1 . . . . A 68 C H3' . 30724 1 316 . 1 . 1 67 67 C H5 H 1 5.2310 0.0158 . 1 . . . . A 68 C H5 . 30724 1 317 . 1 . 1 67 67 C H6 H 1 7.4851 0.0125 . 1 . . . . A 68 C H6 . 30724 1 318 . 1 . 1 68 68 C H1' H 1 5.5045 0.0141 . 1 . . . . A 69 C H1' . 30724 1 319 . 1 . 1 68 68 C H2' H 1 4.4470 0.0000 . 1 . . . . A 69 C H2' . 30724 1 320 . 1 . 1 68 68 C H3' H 1 4.4958 0.0000 . 1 . . . . A 69 C H3' . 30724 1 321 . 1 . 1 68 68 C H5 H 1 5.3222 0.0000 . 1 . . . . A 69 C H5 . 30724 1 322 . 1 . 1 68 68 C H6 H 1 7.7867 0.0150 . 1 . . . . A 69 C H6 . 30724 1 323 . 1 . 1 69 69 U H1' H 1 5.3537 0.0000 . 1 . . . . A 70 U H1' . 30724 1 324 . 1 . 1 69 69 U H2' H 1 4.5181 0.0000 . 1 . . . . A 70 U H2' . 30724 1 325 . 1 . 1 69 69 U H3' H 1 4.4499 0.0000 . 1 . . . . A 70 U H3' . 30724 1 326 . 1 . 1 69 69 U H5 H 1 5.4382 0.0000 . 1 . . . . A 70 U H5 . 30724 1 327 . 1 . 1 69 69 U H6 H 1 7.9138 0.0000 . 1 . . . . A 70 U H6 . 30724 1 328 . 1 . 1 70 70 C H1' H 1 5.5232 0.0139 . 1 . . . . A 71 C H1' . 30724 1 329 . 1 . 1 70 70 C H2' H 1 4.4402 0.0134 . 1 . . . . A 71 C H2' . 30724 1 330 . 1 . 1 70 70 C H3' H 1 4.4454 0.0000 . 1 . . . . A 71 C H3' . 30724 1 331 . 1 . 1 70 70 C H5 H 1 5.6064 0.0225 . 1 . . . . A 71 C H5 . 30724 1 332 . 1 . 1 70 70 C H6 H 1 7.7725 0.0158 . 1 . . . . A 71 C H6 . 30724 1 333 . 1 . 1 71 71 A H1' H 1 5.7461 0.0094 . 1 . . . . A 72 A H1' . 30724 1 334 . 1 . 1 71 71 A H2 H 1 6.8057 0.0117 . 1 . . . . A 72 A H2 . 30724 1 335 . 1 . 1 71 71 A H2' H 1 4.4142 0.0141 . 1 . . . . A 72 A H2' . 30724 1 336 . 1 . 1 71 71 A H3' H 1 4.6987 0.0141 . 1 . . . . A 72 A H3' . 30724 1 337 . 1 . 1 71 71 A H8 H 1 7.6835 0.0141 . 1 . . . . A 72 A H8 . 30724 1 338 . 1 . 1 72 72 A H1' H 1 5.6450 0.0094 . 1 . . . . A 73 A H1' . 30724 1 339 . 1 . 1 72 72 A H2 H 1 7.7654 0.0134 . 1 . . . . A 73 A H2 . 30724 1 340 . 1 . 1 72 72 A H2' H 1 4.5780 0.0141 . 1 . . . . A 73 A H2' . 30724 1 341 . 1 . 1 72 72 A H3' H 1 4.6837 0.0141 . 1 . . . . A 73 A H3' . 30724 1 342 . 1 . 1 72 72 A H8 H 1 7.8878 0.0094 . 1 . . . . A 73 A H8 . 30724 1 343 . 1 . 1 73 73 U H1' H 1 5.5159 0.0094 . 1 . . . . A 74 U H1' . 30724 1 344 . 1 . 1 73 73 U H2' H 1 4.4324 0.0141 . 1 . . . . A 74 U H2' . 30724 1 345 . 1 . 1 73 73 U H3' H 1 4.1531 0.0141 . 1 . . . . A 74 U H3' . 30724 1 346 . 1 . 1 73 73 U H5 H 1 5.3393 0.0225 . 1 . . . . A 74 U H5 . 30724 1 347 . 1 . 1 73 73 U H6 H 1 7.3886 0.0150 . 1 . . . . A 74 U H6 . 30724 1 348 . 1 . 1 74 74 A H1' H 1 5.7705 0.0141 . 1 . . . . A 75 A H1' . 30724 1 349 . 1 . 1 74 74 A H2 H 1 7.7373 0.0094 . 1 . . . . A 75 A H2 . 30724 1 350 . 1 . 1 74 74 A H2' H 1 4.6837 0.0141 . 1 . . . . A 75 A H2' . 30724 1 351 . 1 . 1 74 74 A H3' H 1 4.6507 0.0141 . 1 . . . . A 75 A H3' . 30724 1 352 . 1 . 1 74 74 A H8 H 1 8.1154 0.0094 . 1 . . . . A 75 A H8 . 30724 1 353 . 1 . 1 75 75 A H1' H 1 5.7471 0.0099 . 1 . . . . A 76 A H1' . 30724 1 354 . 1 . 1 75 75 A H2 H 1 7.7432 0.0037 . 1 . . . . A 76 A H2 . 30724 1 355 . 1 . 1 75 75 A H2' H 1 4.6802 0.0141 . 1 . . . . A 76 A H2' . 30724 1 356 . 1 . 1 75 75 A H3' H 1 4.6327 0.0141 . 1 . . . . A 76 A H3' . 30724 1 357 . 1 . 1 75 75 A H8 H 1 8.0916 0.0094 . 1 . . . . A 76 A H8 . 30724 1 358 . 1 . 1 76 76 A H1' H 1 5.7719 0.0094 . 1 . . . . A 77 A H1' . 30724 1 359 . 1 . 1 76 76 A H2 H 1 7.7913 0.0056 . 1 . . . . A 77 A H2 . 30724 1 360 . 1 . 1 76 76 A H2' H 1 4.5528 0.0141 . 1 . . . . A 77 A H2' . 30724 1 361 . 1 . 1 76 76 A H3' H 1 4.5165 0.0141 . 1 . . . . A 77 A H3' . 30724 1 362 . 1 . 1 76 76 A H8 H 1 7.9457 0.0094 . 1 . . . . A 77 A H8 . 30724 1 363 . 1 . 1 77 77 G H1' H 1 5.6351 0.0094 . 1 . . . . A 78 G H1' . 30724 1 364 . 1 . 1 77 77 G H2' H 1 4.6018 0.0141 . 1 . . . . A 78 G H2' . 30724 1 365 . 1 . 1 77 77 G H3' H 1 4.3281 0.0141 . 1 . . . . A 78 G H3' . 30724 1 366 . 1 . 1 77 77 G H8 H 1 7.5252 0.0094 . 1 . . . . A 78 G H8 . 30724 1 367 . 1 . 1 78 78 C H1' H 1 5.8442 0.0094 . 1 . . . . A 79 C H1' . 30724 1 368 . 1 . 1 78 78 C H2' H 1 4.4080 0.0141 . 1 . . . . A 79 C H2' . 30724 1 369 . 1 . 1 78 78 C H3' H 1 4.4418 0.0141 . 1 . . . . A 79 C H3' . 30724 1 370 . 1 . 1 78 78 C H5 H 1 5.5252 0.0158 . 1 . . . . A 79 C H5 . 30724 1 371 . 1 . 1 78 78 C H6 H 1 7.5782 0.0150 . 1 . . . . A 79 C H6 . 30724 1 372 . 1 . 1 79 79 U H1' H 1 6.0135 0.0098 . 1 . . . . A 80 U H1' . 30724 1 373 . 1 . 1 79 79 U H2' H 1 4.4498 0.0141 . 1 . . . . A 80 U H2' . 30724 1 374 . 1 . 1 79 79 U H3' H 1 4.5506 0.0141 . 1 . . . . A 80 U H3' . 30724 1 375 . 1 . 1 79 79 U H5 H 1 5.9374 0.0162 . 1 . . . . A 80 U H5 . 30724 1 376 . 1 . 1 79 79 U H6 H 1 7.9570 0.0124 . 1 . . . . A 80 U H6 . 30724 1 377 . 1 . 1 80 80 U H1' H 1 5.5153 0.0141 . 1 . . . . A 81 U H1' . 30724 1 378 . 1 . 1 80 80 U H2' H 1 4.5382 0.0000 . 1 . . . . A 81 U H2' . 30724 1 379 . 1 . 1 80 80 U H3' H 1 4.6152 0.0000 . 1 . . . . A 81 U H3' . 30724 1 380 . 1 . 1 80 80 U H5 H 1 5.6477 0.0225 . 1 . . . . A 81 U H5 . 30724 1 381 . 1 . 1 80 80 U H6 H 1 7.7241 0.0150 . 1 . . . . A 81 U H6 . 30724 1 382 . 1 . 1 81 81 G H1' H 1 5.7313 0.0141 . 1 . . . . A 82 G H1' . 30724 1 383 . 1 . 1 81 81 G H2' H 1 4.4817 0.0000 . 1 . . . . A 82 G H2' . 30724 1 384 . 1 . 1 81 81 G H3' H 1 4.5488 0.0000 . 1 . . . . A 82 G H3' . 30724 1 385 . 1 . 1 81 81 G H8 H 1 7.8156 0.0094 . 1 . . . . A 82 G H8 . 30724 1 386 . 1 . 1 82 82 C H1' H 1 5.8949 0.0141 . 1 . . . . A 83 C H1' . 30724 1 387 . 1 . 1 82 82 C H2' H 1 4.2701 0.0000 . 1 . . . . A 83 C H2' . 30724 1 388 . 1 . 1 82 82 C H3' H 1 4.3661 0.0000 . 1 . . . . A 83 C H3' . 30724 1 389 . 1 . 1 82 82 C H5 H 1 5.8421 0.0225 . 1 . . . . A 83 C H5 . 30724 1 390 . 1 . 1 82 82 C H6 H 1 7.7468 0.0150 . 1 . . . . A 83 C H6 . 30724 1 391 . 1 . 1 83 83 C H1' H 1 5.5821 0.0141 . 1 . . . . A 84 C H1' . 30724 1 392 . 1 . 1 83 83 C H2' H 1 4.2762 0.0000 . 1 . . . . A 84 C H2' . 30724 1 393 . 1 . 1 83 83 C H3' H 1 4.4829 0.0000 . 1 . . . . A 84 C H3' . 30724 1 394 . 1 . 1 83 83 C H5 H 1 5.7085 0.0225 . 1 . . . . A 84 C H5 . 30724 1 395 . 1 . 1 83 83 C H6 H 1 7.7519 0.0150 . 1 . . . . A 84 C H6 . 30724 1 396 . 1 . 1 84 84 U H1' H 1 5.7479 0.0094 . 1 . . . . A 85 U H1' . 30724 1 397 . 1 . 1 84 84 U H2' H 1 4.4856 0.0134 . 1 . . . . A 85 U H2' . 30724 1 398 . 1 . 1 84 84 U H3' H 1 4.4458 0.0141 . 1 . . . . A 85 U H3' . 30724 1 399 . 1 . 1 84 84 U H5 H 1 5.6885 0.0000 . 1 . . . . A 85 U H5 . 30724 1 400 . 1 . 1 84 84 U H6 H 1 7.9439 0.0082 . 1 . . . . A 85 U H6 . 30724 1 401 . 1 . 1 85 85 U H1' H 1 5.8434 0.0098 . 1 . . . . A 86 U H1' . 30724 1 402 . 1 . 1 85 85 U H2' H 1 4.6433 0.0141 . 1 . . . . A 86 U H2' . 30724 1 403 . 1 . 1 85 85 U H3' H 1 4.5552 0.0141 . 1 . . . . A 86 U H3' . 30724 1 404 . 1 . 1 85 85 U H5 H 1 5.7544 0.0225 . 1 . . . . A 86 U H5 . 30724 1 405 . 1 . 1 85 85 U H6 H 1 7.9581 0.0150 . 1 . . . . A 86 U H6 . 30724 1 406 . 1 . 1 86 86 G H1' H 1 5.7937 0.0141 . 1 . . . . A 87 G H1' . 30724 1 407 . 1 . 1 86 86 G H2' H 1 4.5809 0.0000 . 1 . . . . A 87 G H2' . 30724 1 408 . 1 . 1 86 86 G H3' H 1 4.5710 0.0000 . 1 . . . . A 87 G H3' . 30724 1 409 . 1 . 1 86 86 G H8 H 1 7.9249 0.0094 . 1 . . . . A 87 G H8 . 30724 1 410 . 1 . 1 87 87 A H1' H 1 5.8423 0.0122 . 1 . . . . A 88 A H1' . 30724 1 411 . 1 . 1 87 87 A H2 H 1 7.3878 0.0047 . 1 . . . . A 88 A H2 . 30724 1 412 . 1 . 1 87 87 A H2' H 1 4.6475 0.0000 . 1 . . . . A 88 A H2' . 30724 1 413 . 1 . 1 87 87 A H3' H 1 4.7082 0.0000 . 1 . . . . A 88 A H3' . 30724 1 414 . 1 . 1 87 87 A H8 H 1 7.7147 0.0080 . 1 . . . . A 88 A H8 . 30724 1 415 . 1 . 1 88 88 G H1' H 1 5.6117 0.0141 . 1 . . . . A 89 G H1' . 30724 1 416 . 1 . 1 88 88 G H2' H 1 4.4658 0.0000 . 1 . . . . A 89 G H2' . 30724 1 417 . 1 . 1 88 88 G H3' H 1 4.4917 0.0000 . 1 . . . . A 89 G H3' . 30724 1 418 . 1 . 1 88 88 G H8 H 1 7.1300 0.0141 . 1 . . . . A 89 G H8 . 30724 1 419 . 1 . 1 89 89 U H1' H 1 5.5053 0.0000 . 1 . . . . A 90 U H1' . 30724 1 420 . 1 . 1 89 89 U H2' H 1 4.3902 0.0000 . 1 . . . . A 90 U H2' . 30724 1 421 . 1 . 1 89 89 U H3' H 1 4.5816 0.0000 . 1 . . . . A 90 U H3' . 30724 1 422 . 1 . 1 89 89 U H5 H 1 5.5696 0.0225 . 1 . . . . A 90 U H5 . 30724 1 423 . 1 . 1 89 89 U H6 H 1 7.7076 0.0150 . 1 . . . . A 90 U H6 . 30724 1 424 . 1 . 1 90 90 G H1' H 1 5.7579 0.0141 . 1 . . . . A 91 G H1' . 30724 1 425 . 1 . 1 90 90 G H2' H 1 4.7307 0.0000 . 1 . . . . A 91 G H2' . 30724 1 426 . 1 . 1 90 90 G H3' H 1 4.5299 0.0000 . 1 . . . . A 91 G H3' . 30724 1 427 . 1 . 1 90 90 G H8 H 1 7.9143 0.0094 . 1 . . . . A 91 G H8 . 30724 1 428 . 1 . 1 91 91 C H1' H 1 5.4958 0.0000 . 1 . . . . A 92 C H1' . 30724 1 429 . 1 . 1 91 91 C H2' H 1 4.4416 0.0000 . 1 . . . . A 92 C H2' . 30724 1 430 . 1 . 1 91 91 C H3' H 1 4.4013 0.0000 . 1 . . . . A 92 C H3' . 30724 1 431 . 1 . 1 91 91 C H5 H 1 5.8321 0.0225 . 1 . . . . A 92 C H5 . 30724 1 432 . 1 . 1 91 91 C H6 H 1 7.7398 0.0150 . 1 . . . . A 92 C H6 . 30724 1 433 . 1 . 1 92 92 C H1' H 1 5.4711 0.0000 . 1 . . . . A 93 C H1' . 30724 1 434 . 1 . 1 92 92 C H2' H 1 4.3532 0.0000 . 1 . . . . A 93 C H2' . 30724 1 435 . 1 . 1 92 92 C H3' H 1 4.4557 0.0000 . 1 . . . . A 93 C H3' . 30724 1 436 . 1 . 1 92 92 C H5 H 1 5.7168 0.0000 . 1 . . . . A 93 C H5 . 30724 1 437 . 1 . 1 92 92 C H6 H 1 7.7146 0.0000 . 1 . . . . A 93 C H6 . 30724 1 438 . 1 . 1 93 93 U H1' H 1 5.6833 0.0141 . 1 . . . . A 94 U H1' . 30724 1 439 . 1 . 1 93 93 U H2' H 1 4.5330 0.0000 . 1 . . . . A 94 U H2' . 30724 1 440 . 1 . 1 93 93 U H3' H 1 4.5438 0.0000 . 1 . . . . A 94 U H3' . 30724 1 441 . 1 . 1 93 93 U H5 H 1 5.4663 0.0150 . 1 . . . . A 94 U H5 . 30724 1 442 . 1 . 1 93 93 U H6 H 1 7.8173 0.0150 . 1 . . . . A 94 U H6 . 30724 1 443 . 1 . 1 94 94 C H1' H 1 5.6892 0.0141 . 1 . . . . A 95 C H1' . 30724 1 444 . 1 . 1 94 94 C H2' H 1 4.3178 0.0000 . 1 . . . . A 95 C H2' . 30724 1 445 . 1 . 1 94 94 C H3' H 1 4.6050 0.0000 . 1 . . . . A 95 C H3' . 30724 1 446 . 1 . 1 94 94 C H5 H 1 5.7296 0.0225 . 1 . . . . A 95 C H5 . 30724 1 447 . 1 . 1 94 94 C H6 H 1 7.8185 0.0150 . 1 . . . . A 95 C H6 . 30724 1 448 . 1 . 1 95 95 A H1' H 1 5.8109 0.0098 . 1 . . . . A 96 A H1' . 30724 1 449 . 1 . 1 95 95 A H2 H 1 6.6264 0.0141 . 1 . . . . A 96 A H2 . 30724 1 450 . 1 . 1 95 95 A H2' H 1 4.7283 0.0000 . 1 . . . . A 96 A H2' . 30724 1 451 . 1 . 1 95 95 A H3' H 1 4.6410 0.0000 . 1 . . . . A 96 A H3' . 30724 1 452 . 1 . 1 95 95 A H8 H 1 8.0666 0.0098 . 1 . . . . A 96 A H8 . 30724 1 453 . 1 . 1 96 96 A H1' H 1 5.8192 0.0141 . 1 . . . . A 97 A H1' . 30724 1 454 . 1 . 1 96 96 A H2 H 1 7.3547 0.0056 . 1 . . . . A 97 A H2 . 30724 1 455 . 1 . 1 96 96 A H2' H 1 4.5979 0.0000 . 1 . . . . A 97 A H2' . 30724 1 456 . 1 . 1 96 96 A H3' H 1 4.5652 0.0000 . 1 . . . . A 97 A H3' . 30724 1 457 . 1 . 1 96 96 A H8 H 1 7.7145 0.0134 . 1 . . . . A 97 A H8 . 30724 1 458 . 1 . 1 97 97 G H1' H 1 5.5605 0.0141 . 1 . . . . A 98 G H1' . 30724 1 459 . 1 . 1 97 97 G H2' H 1 4.4302 0.0000 . 1 . . . . A 98 G H2' . 30724 1 460 . 1 . 1 97 97 G H3' H 1 4.4007 0.0000 . 1 . . . . A 98 G H3' . 30724 1 461 . 1 . 1 97 97 G H8 H 1 7.1080 0.0094 . 1 . . . . A 98 G H8 . 30724 1 462 . 1 . 1 98 98 C H1' H 1 5.4639 0.0134 . 1 . . . . A 99 C H1' . 30724 1 463 . 1 . 1 98 98 C H2' H 1 4.5738 0.0000 . 1 . . . . A 99 C H2' . 30724 1 464 . 1 . 1 98 98 C H3' H 1 4.5050 0.0000 . 1 . . . . A 99 C H3' . 30724 1 465 . 1 . 1 98 98 C H5 H 1 5.1116 0.0088 . 1 . . . . A 99 C H5 . 30724 1 466 . 1 . 1 98 98 C H6 H 1 7.5187 0.0105 . 1 . . . . A 99 C H6 . 30724 1 467 . 1 . 1 99 99 A H1' H 1 5.9250 0.0098 . 1 . . . . A 100 A H1' . 30724 1 468 . 1 . 1 99 99 A H2 H 1 7.0407 0.0036 . 1 . . . . A 100 A H2 . 30724 1 469 . 1 . 1 99 99 A H2' H 1 4.6953 0.0000 . 1 . . . . A 100 A H2' . 30724 1 470 . 1 . 1 99 99 A H3' H 1 4.7147 0.0000 . 1 . . . . A 100 A H3' . 30724 1 471 . 1 . 1 99 99 A H8 H 1 7.9250 0.0060 . 1 . . . . A 100 A H8 . 30724 1 472 . 1 . 1 100 100 G H1' H 1 5.5168 0.0094 . 1 . . . . A 101 G H1' . 30724 1 473 . 1 . 1 100 100 G H2' H 1 4.3607 0.0000 . 1 . . . . A 101 G H2' . 30724 1 474 . 1 . 1 100 100 G H3' H 1 4.4030 0.0000 . 1 . . . . A 101 G H3' . 30724 1 475 . 1 . 1 100 100 G H8 H 1 7.0747 0.0080 . 1 . . . . A 101 G H8 . 30724 1 476 . 1 . 1 101 101 U H1' H 1 5.4015 0.0094 . 1 . . . . A 102 U H1' . 30724 1 477 . 1 . 1 101 101 U H2' H 1 4.4391 0.0141 . 1 . . . . A 102 U H2' . 30724 1 478 . 1 . 1 101 101 U H3' H 1 4.3665 0.0141 . 1 . . . . A 102 U H3' . 30724 1 479 . 1 . 1 101 101 U H5 H 1 5.0053 0.0140 . 1 . . . . A 102 U H5 . 30724 1 480 . 1 . 1 101 101 U H6 H 1 7.4968 0.0069 . 1 . . . . A 102 U H6 . 30724 1 481 . 1 . 1 102 102 G H1' H 1 5.8420 0.0091 . 1 . . . . A 103 G H1' . 30724 1 482 . 1 . 1 102 102 G H2' H 1 4.6390 0.0000 . 1 . . . . A 103 G H2' . 30724 1 483 . 1 . 1 102 102 G H3' H 1 4.4649 0.0000 . 1 . . . . A 103 G H3' . 30724 1 484 . 1 . 1 102 102 G H8 H 1 7.7545 0.0142 . 1 . . . . A 103 G H8 . 30724 1 485 . 1 . 1 103 103 U H1' H 1 6.0941 0.0059 . 1 . . . . A 104 U H1' . 30724 1 486 . 1 . 1 103 103 U H2' H 1 4.7687 0.0146 . 1 . . . . A 104 U H2' . 30724 1 487 . 1 . 1 103 103 U H3' H 1 4.5552 0.0136 . 1 . . . . A 104 U H3' . 30724 1 488 . 1 . 1 103 103 U H5 H 1 6.0584 0.0225 . 1 . . . . A 104 U H5 . 30724 1 489 . 1 . 1 103 103 U H6 H 1 7.9347 0.0150 . 1 . . . . A 104 U H6 . 30724 1 490 . 1 . 1 104 104 G H1' H 1 5.9566 0.0078 . 1 . . . . A 105 G H1' . 30724 1 491 . 1 . 1 104 104 G H2' H 1 4.6239 0.0063 . 1 . . . . A 105 G H2' . 30724 1 492 . 1 . 1 104 104 G H3' H 1 4.4895 0.0141 . 1 . . . . A 105 G H3' . 30724 1 493 . 1 . 1 104 104 G H8 H 1 8.0745 0.0094 . 1 . . . . A 105 G H8 . 30724 1 494 . 1 . 1 105 105 U H1' H 1 5.7533 0.0044 . 1 . . . . A 106 U H1' . 30724 1 495 . 1 . 1 105 105 U H2' H 1 4.3458 0.0000 . 1 . . . . A 106 U H2' . 30724 1 496 . 1 . 1 105 105 U H3' H 1 4.5431 0.0000 . 1 . . . . A 106 U H3' . 30724 1 497 . 1 . 1 105 105 U H5 H 1 5.5045 0.0000 . 1 . . . . A 106 U H5 . 30724 1 498 . 1 . 1 105 105 U H6 H 1 7.8425 0.0065 . 1 . . . . A 106 U H6 . 30724 1 499 . 1 . 1 106 106 G H1' H 1 5.7621 0.0086 . 1 . . . . A 107 G H1' . 30724 1 500 . 1 . 1 106 106 G H2' H 1 4.6962 0.0000 . 1 . . . . A 107 G H2' . 30724 1 501 . 1 . 1 106 106 G H3' H 1 4.3730 0.0000 . 1 . . . . A 107 G H3' . 30724 1 502 . 1 . 1 106 106 G H8 H 1 7.8331 0.0087 . 1 . . . . A 107 G H8 . 30724 1 503 . 1 . 1 107 107 C H1' H 1 5.4684 0.0045 . 1 . . . . A 108 C H1' . 30724 1 504 . 1 . 1 107 107 C H2' H 1 4.3023 0.0000 . 1 . . . . A 108 C H2' . 30724 1 505 . 1 . 1 107 107 C H3' H 1 4.4874 0.0000 . 1 . . . . A 108 C H3' . 30724 1 506 . 1 . 1 107 107 C H5 H 1 5.3788 0.0214 . 1 . . . . A 108 C H5 . 30724 1 507 . 1 . 1 107 107 C H6 H 1 7.7680 0.0094 . 1 . . . . A 108 C H6 . 30724 1 508 . 1 . 1 108 108 C H1' H 1 5.4979 0.0141 . 1 . . . . A 109 C H1' . 30724 1 509 . 1 . 1 108 108 C H2' H 1 4.3970 0.0000 . 1 . . . . A 109 C H2' . 30724 1 510 . 1 . 1 108 108 C H3' H 1 4.4495 0.0000 . 1 . . . . A 109 C H3' . 30724 1 511 . 1 . 1 108 108 C H5 H 1 5.4980 0.0158 . 1 . . . . A 109 C H5 . 30724 1 512 . 1 . 1 108 108 C H6 H 1 7.7582 0.0103 . 1 . . . . A 109 C H6 . 30724 1 513 . 1 . 1 109 109 C H1' H 1 5.4648 0.0141 . 1 . . . . A 110 C H1' . 30724 1 514 . 1 . 1 109 109 C H2' H 1 4.4471 0.0134 . 1 . . . . A 110 C H2' . 30724 1 515 . 1 . 1 109 109 C H3' H 1 4.5740 0.0000 . 1 . . . . A 110 C H3' . 30724 1 516 . 1 . 1 109 109 C H5 H 1 5.5355 0.0072 . 1 . . . . A 110 C H5 . 30724 1 517 . 1 . 1 109 109 C H6 H 1 7.8173 0.0128 . 1 . . . . A 110 C H6 . 30724 1 518 . 1 . 1 110 110 A H1' H 1 5.9511 0.0094 . 1 . . . . A 111 A H1' . 30724 1 519 . 1 . 1 110 110 A H2 H 1 7.3693 0.0076 . 1 . . . . A 111 A H2 . 30724 1 520 . 1 . 1 110 110 A H2' H 1 4.4807 0.0141 . 1 . . . . A 111 A H2' . 30724 1 521 . 1 . 1 110 110 A H3' H 1 4.5351 0.0141 . 1 . . . . A 111 A H3' . 30724 1 522 . 1 . 1 110 110 A H8 H 1 8.1491 0.0094 . 1 . . . . A 111 A H8 . 30724 1 523 . 1 . 1 111 111 U H1' H 1 5.5283 0.0050 . 1 . . . . A 112 U H1' . 30724 1 524 . 1 . 1 111 111 U H2' H 1 4.3864 0.0000 . 1 . . . . A 112 U H2' . 30724 1 525 . 1 . 1 111 111 U H3' H 1 4.4198 0.0000 . 1 . . . . A 112 U H3' . 30724 1 526 . 1 . 1 111 111 U H5 H 1 5.0530 0.0104 . 1 . . . . A 112 U H5 . 30724 1 527 . 1 . 1 111 111 U H6 H 1 7.7357 0.0079 . 1 . . . . A 112 U H6 . 30724 1 528 . 1 . 1 112 112 C H1' H 1 5.5740 0.0094 . 1 . . . . A 113 C H1' . 30724 1 529 . 1 . 1 112 112 C H2' H 1 4.3681 0.0000 . 1 . . . . A 113 C H2' . 30724 1 530 . 1 . 1 112 112 C H3' H 1 4.4607 0.0000 . 1 . . . . A 113 C H3' . 30724 1 531 . 1 . 1 112 112 C H5 H 1 5.6081 0.0225 . 1 . . . . A 113 C H5 . 30724 1 532 . 1 . 1 112 112 C H6 H 1 7.8704 0.0125 . 1 . . . . A 113 C H6 . 30724 1 533 . 1 . 1 113 113 U H1' H 1 5.5210 0.0086 . 1 . . . . A 114 U H1' . 30724 1 534 . 1 . 1 113 113 U H2' H 1 4.4085 0.0000 . 1 . . . . A 114 U H2' . 30724 1 535 . 1 . 1 113 113 U H3' H 1 4.4696 0.0000 . 1 . . . . A 114 U H3' . 30724 1 536 . 1 . 1 113 113 U H5 H 1 5.3405 0.0145 . 1 . . . . A 114 U H5 . 30724 1 537 . 1 . 1 113 113 U H6 H 1 7.8225 0.0156 . 1 . . . . A 114 U H6 . 30724 1 538 . 1 . 1 114 114 C H1' H 1 5.6400 0.0094 . 1 . . . . A 115 C H1' . 30724 1 539 . 1 . 1 114 114 C H2' H 1 4.3247 0.0141 . 1 . . . . A 115 C H2' . 30724 1 540 . 1 . 1 114 114 C H3' H 1 4.5218 0.0141 . 1 . . . . A 115 C H3' . 30724 1 541 . 1 . 1 114 114 C H5 H 1 5.5005 0.0000 . 1 . . . . A 115 C H5 . 30724 1 542 . 1 . 1 114 114 C H6 H 1 7.7376 0.0225 . 1 . . . . A 115 C H6 . 30724 1 543 . 1 . 1 115 115 G H1' H 1 5.6406 0.0118 . 1 . . . . A 116 G H1' . 30724 1 544 . 1 . 1 115 115 G H2' H 1 4.3963 0.0000 . 1 . . . . A 116 G H2' . 30724 1 545 . 1 . 1 115 115 G H3' H 1 4.6424 0.0000 . 1 . . . . A 116 G H3' . 30724 1 546 . 1 . 1 115 115 G H8 H 1 7.4524 0.0061 . 1 . . . . A 116 G H8 . 30724 1 547 . 1 . 1 116 116 A H1' H 1 5.7227 0.0094 . 1 . . . . A 117 A H1' . 30724 1 548 . 1 . 1 116 116 A H2 H 1 7.9581 0.0094 . 1 . . . . A 117 A H2 . 30724 1 549 . 1 . 1 116 116 A H2' H 1 4.6673 0.0141 . 1 . . . . A 117 A H2' . 30724 1 550 . 1 . 1 116 116 A H3' H 1 4.4046 0.0141 . 1 . . . . A 117 A H3' . 30724 1 551 . 1 . 1 116 116 A H8 H 1 8.2350 0.0094 . 1 . . . . A 117 A H8 . 30724 1 552 . 1 . 1 117 117 G H1' H 1 5.1616 0.0094 . 1 . . . . A 118 G H1' . 30724 1 553 . 1 . 1 117 117 G H2' H 1 4.2566 0.0141 . 1 . . . . A 118 G H2' . 30724 1 554 . 1 . 1 117 117 G H3' H 1 4.5121 0.0141 . 1 . . . . A 118 G H3' . 30724 1 555 . 1 . 1 117 117 G H8 H 1 7.5794 0.0078 . 1 . . . . A 118 G H8 . 30724 1 556 . 1 . 1 118 118 A H1' H 1 6.1050 0.0094 . 1 . . . . A 119 A H1' . 30724 1 557 . 1 . 1 118 118 A H2 H 1 8.2196 0.0094 . 1 . . . . A 119 A H2 . 30724 1 558 . 1 . 1 118 118 A H2' H 1 4.6074 0.0141 . 1 . . . . A 119 A H2' . 30724 1 559 . 1 . 1 118 118 A H3' H 1 5.0182 0.0141 . 1 . . . . A 119 A H3' . 30724 1 560 . 1 . 1 118 118 A H8 H 1 8.1599 0.0094 . 1 . . . . A 119 A H8 . 30724 1 561 . 1 . 1 119 119 G H1' H 1 4.1402 0.0141 . 1 . . . . A 120 G H1' . 30724 1 562 . 1 . 1 119 119 G H2' H 1 4.4494 0.0000 . 1 . . . . A 120 G H2' . 30724 1 563 . 1 . 1 119 119 G H3' H 1 4.2083 0.0000 . 1 . . . . A 120 G H3' . 30724 1 564 . 1 . 1 119 119 G H8 H 1 7.7563 0.0094 . 1 . . . . A 120 G H8 . 30724 1 565 . 1 . 1 120 120 A H1' H 1 5.9805 0.0094 . 1 . . . . A 349 A H1' . 30724 1 566 . 1 . 1 120 120 A H2 H 1 7.4214 0.0094 . 1 . . . . A 349 A H2 . 30724 1 567 . 1 . 1 120 120 A H2' H 1 4.6752 0.0141 . 1 . . . . A 349 A H2' . 30724 1 568 . 1 . 1 120 120 A H3' H 1 4.4819 0.0141 . 1 . . . . A 349 A H3' . 30724 1 569 . 1 . 1 120 120 A H8 H 1 7.7570 0.0094 . 1 . . . . A 349 A H8 . 30724 1 570 . 1 . 1 121 121 G H1' H 1 5.5845 0.0141 . 1 . . . . A 350 G H1' . 30724 1 571 . 1 . 1 121 121 G H2' H 1 4.5453 0.0079 . 1 . . . . A 350 G H2' . 30724 1 572 . 1 . 1 121 121 G H3' H 1 4.4487 0.0000 . 1 . . . . A 350 G H3' . 30724 1 573 . 1 . 1 121 121 G H8 H 1 7.0642 0.0094 . 1 . . . . A 350 G H8 . 30724 1 574 . 1 . 1 122 122 A H1' H 1 5.9468 0.0094 . 1 . . . . A 351 A H1' . 30724 1 575 . 1 . 1 122 122 A H2 H 1 7.7318 0.0041 . 1 . . . . A 351 A H2 . 30724 1 576 . 1 . 1 122 122 A H2' H 1 4.4976 0.0141 . 1 . . . . A 351 A H2' . 30724 1 577 . 1 . 1 122 122 A H3' H 1 4.5575 0.0141 . 1 . . . . A 351 A H3' . 30724 1 578 . 1 . 1 122 122 A H8 H 1 7.6866 0.0094 . 1 . . . . A 351 A H8 . 30724 1 579 . 1 . 1 123 123 U H1' H 1 5.4802 0.0094 . 1 . . . . A 352 U H1' . 30724 1 580 . 1 . 1 123 123 U H2' H 1 4.5148 0.0000 . 1 . . . . A 352 U H2' . 30724 1 581 . 1 . 1 123 123 U H3' H 1 4.4484 0.0000 . 1 . . . . A 352 U H3' . 30724 1 582 . 1 . 1 123 123 U H5 H 1 5.0032 0.0225 . 1 . . . . A 352 U H5 . 30724 1 583 . 1 . 1 123 123 U H6 H 1 7.5061 0.0047 . 1 . . . . A 352 U H6 . 30724 1 584 . 1 . 1 124 124 G H1' H 1 5.8307 0.0031 . 1 . . . . A 353 G H1' . 30724 1 585 . 1 . 1 124 124 G H2' H 1 4.5837 0.0000 . 1 . . . . A 353 G H2' . 30724 1 586 . 1 . 1 124 124 G H3' H 1 4.6635 0.0000 . 1 . . . . A 353 G H3' . 30724 1 587 . 1 . 1 124 124 G H8 H 1 7.6555 0.0090 . 1 . . . . A 353 G H8 . 30724 1 588 . 1 . 1 125 125 G H1' H 1 5.6844 0.0053 . 1 . . . . A 354 G H1' . 30724 1 589 . 1 . 1 125 125 G H2' H 1 4.5105 0.0000 . 1 . . . . A 354 G H2' . 30724 1 590 . 1 . 1 125 125 G H3' H 1 4.4522 0.0000 . 1 . . . . A 354 G H3' . 30724 1 591 . 1 . 1 125 125 G H8 H 1 7.2099 0.0141 . 1 . . . . A 354 G H8 . 30724 1 592 . 1 . 1 126 126 G H1' H 1 5.7704 0.0101 . 1 . . . . A 355 G H1' . 30724 1 593 . 1 . 1 126 126 G H2' H 1 4.6039 0.0000 . 1 . . . . A 355 G H2' . 30724 1 594 . 1 . 1 126 126 G H3' H 1 4.4071 0.0000 . 1 . . . . A 355 G H3' . 30724 1 595 . 1 . 1 126 126 G H8 H 1 7.1663 0.0094 . 1 . . . . A 355 G H8 . 30724 1 596 . 1 . 1 127 127 U H1' H 1 5.6328 0.0141 . 1 . . . . A 356 U H1' . 30724 1 597 . 1 . 1 127 127 U H2' H 1 4.3962 0.0000 . 1 . . . . A 356 U H2' . 30724 1 598 . 1 . 1 127 127 U H3' H 1 4.5237 0.0000 . 1 . . . . A 356 U H3' . 30724 1 599 . 1 . 1 127 127 U H5 H 1 5.4359 0.0143 . 1 . . . . A 356 U H5 . 30724 1 600 . 1 . 1 127 127 U H6 H 1 7.6682 0.0110 . 1 . . . . A 356 U H6 . 30724 1 601 . 1 . 1 128 128 G H1' H 1 5.7920 0.0088 . 1 . . . . A 357 G H1' . 30724 1 602 . 1 . 1 128 128 G H2' H 1 4.7026 0.0000 . 1 . . . . A 357 G H2' . 30724 1 603 . 1 . 1 128 128 G H3' H 1 4.3998 0.0000 . 1 . . . . A 357 G H3' . 30724 1 604 . 1 . 1 128 128 G H8 H 1 7.7886 0.0038 . 1 . . . . A 357 G H8 . 30724 1 605 . 1 . 1 129 129 C H1' H 1 5.5048 0.0141 . 1 . . . . A 358 C H1' . 30724 1 606 . 1 . 1 129 129 C H2' H 1 4.3354 0.0000 . 1 . . . . A 358 C H2' . 30724 1 607 . 1 . 1 129 129 C H3' H 1 4.4885 0.0000 . 1 . . . . A 358 C H3' . 30724 1 608 . 1 . 1 129 129 C H5 H 1 5.3015 0.0225 . 1 . . . . A 358 C H5 . 30724 1 609 . 1 . 1 129 129 C H6 H 1 7.6012 0.0104 . 1 . . . . A 358 C H6 . 30724 1 610 . 1 . 1 130 130 G H1' H 1 5.7711 0.0094 . 1 . . . . A 359 G H1' . 30724 1 611 . 1 . 1 130 130 G H2' H 1 4.1366 0.0141 . 1 . . . . A 359 G H2' . 30724 1 612 . 1 . 1 130 130 G H3' H 1 4.2968 0.0141 . 1 . . . . A 359 G H3' . 30724 1 613 . 1 . 1 130 130 G H8 H 1 7.5249 0.0083 . 1 . . . . A 359 G H8 . 30724 1 stop_ save_