data_30511 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30511 _Entry.Title ; Solution structure of 7SK stem-loop 1 with HIV-1 Tat RNA Binding Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-31 _Entry.Accession_date 2018-08-31 _Entry.Last_release_date 2018-10-05 _Entry.Original_release_date 2018-10-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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' 30511 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 V. Pham V. V. . . 30511 2 V. D'Souza V. M. . . 30511 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'RNA BINDING PROTEIN' . 30511 'RNA Binding Domain' . 30511 Transcription . 30511 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30511 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 134 30511 '15N chemical shifts' 47 30511 '1H chemical shifts' 336 30511 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 . . 2018-10-24 . original BMRB . 30511 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MCF . 30511 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30511 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30323330 _Citation.Full_citation . _Citation.Title ; HIV-1 Tat interactions with cellular 7SK and viral TAR RNAs identifies dual structural mimicry ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 4266 _Citation.Page_last 4266 _Citation.Year 2018 _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 V. Pham V. V. . . 30511 1 2 C. Salguero C. . . . 30511 1 3 S. Khan S. N. . . 30511 1 4 J. Meagher J. . . . 30511 1 5 W. Brown W. . . . 30511 1 6 N. Humbert N. . . . 30511 1 7 H. 'de Rocquigny' H. . . . 30511 1 8 J. Smith J. . . . 30511 1 9 V. D'Souza V. M. . . 30511 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30511 _Assembly.ID 1 _Assembly.Name 'Protein Tat/RNA Complex' _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 . . . . . . 30511 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30511 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30511 _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 ; GGGAUCUGUCACCCCAUUGA UCGCCGAGAGGCUGAUCUGG XUGGXUAGGCGGGUCCC ; _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 57 _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 18358.910 _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 24 G . 30511 1 2 25 G . 30511 1 3 26 G . 30511 1 4 27 A . 30511 1 5 28 U . 30511 1 6 29 C . 30511 1 7 30 U . 30511 1 8 31 G . 30511 1 9 32 U . 30511 1 10 33 C . 30511 1 11 34 A . 30511 1 12 35 C . 30511 1 13 36 C . 30511 1 14 37 C . 30511 1 15 38 C . 30511 1 16 39 A . 30511 1 17 40 U . 30511 1 18 41 U . 30511 1 19 42 G . 30511 1 20 43 A . 30511 1 21 44 U . 30511 1 22 45 C . 30511 1 23 46 G . 30511 1 24 47 C . 30511 1 25 48 C . 30511 1 26 49 G . 30511 1 27 50 A . 30511 1 28 51 G . 30511 1 29 52 A . 30511 1 30 60 G . 30511 1 31 61 G . 30511 1 32 62 C . 30511 1 33 63 U . 30511 1 34 64 G . 30511 1 35 65 A . 30511 1 36 66 U . 30511 1 37 67 C . 30511 1 38 68 U . 30511 1 39 69 G . 30511 1 40 70 G . 30511 1 41 71 RY . 30511 1 42 72 U . 30511 1 43 73 G . 30511 1 44 74 G . 30511 1 45 75 RY . 30511 1 46 76 U . 30511 1 47 77 A . 30511 1 48 78 G . 30511 1 49 79 G . 30511 1 50 80 C . 30511 1 51 81 G . 30511 1 52 82 G . 30511 1 53 83 G . 30511 1 54 84 U . 30511 1 55 85 C . 30511 1 56 86 C . 30511 1 57 87 C . 30511 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . G 1 1 30511 1 . G 2 2 30511 1 . G 3 3 30511 1 . A 4 4 30511 1 . U 5 5 30511 1 . C 6 6 30511 1 . U 7 7 30511 1 . G 8 8 30511 1 . U 9 9 30511 1 . C 10 10 30511 1 . A 11 11 30511 1 . C 12 12 30511 1 . C 13 13 30511 1 . C 14 14 30511 1 . C 15 15 30511 1 . A 16 16 30511 1 . U 17 17 30511 1 . U 18 18 30511 1 . G 19 19 30511 1 . A 20 20 30511 1 . U 21 21 30511 1 . C 22 22 30511 1 . G 23 23 30511 1 . C 24 24 30511 1 . C 25 25 30511 1 . G 26 26 30511 1 . A 27 27 30511 1 . G 28 28 30511 1 . A 29 29 30511 1 . G 30 30 30511 1 . G 31 31 30511 1 . C 32 32 30511 1 . U 33 33 30511 1 . G 34 34 30511 1 . A 35 35 30511 1 . U 36 36 30511 1 . C 37 37 30511 1 . U 38 38 30511 1 . G 39 39 30511 1 . G 40 40 30511 1 . RY 41 41 30511 1 . U 42 42 30511 1 . G 43 43 30511 1 . G 44 44 30511 1 . RY 45 45 30511 1 . U 46 46 30511 1 . A 47 47 30511 1 . G 48 48 30511 1 . G 49 49 30511 1 . C 50 50 30511 1 . G 51 51 30511 1 . G 52 52 30511 1 . G 53 53 30511 1 . U 54 54 30511 1 . C 55 55 30511 1 . C 56 56 30511 1 . C 57 57 30511 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30511 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GISYGRKKRRQRRRAHQ ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment 'RNA BINDING DOMAIN RESIDUES 44-60' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2162.533 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Transactivating regulatory protein' na 30511 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 44 GLY . 30511 2 2 45 ILE . 30511 2 3 46 SER . 30511 2 4 47 TYR . 30511 2 5 48 GLY . 30511 2 6 49 ARG . 30511 2 7 50 LYS . 30511 2 8 51 LYS . 30511 2 9 52 ARG . 30511 2 10 53 ARG . 30511 2 11 54 GLN . 30511 2 12 55 ARG . 30511 2 13 56 ARG . 30511 2 14 57 ARG . 30511 2 15 58 ALA . 30511 2 16 59 HIS . 30511 2 17 60 GLN . 30511 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30511 2 . ILE 2 2 30511 2 . SER 3 3 30511 2 . TYR 4 4 30511 2 . GLY 5 5 30511 2 . ARG 6 6 30511 2 . LYS 7 7 30511 2 . LYS 8 8 30511 2 . ARG 9 9 30511 2 . ARG 10 10 30511 2 . GLN 11 11 30511 2 . ARG 12 12 30511 2 . ARG 13 13 30511 2 . ARG 14 14 30511 2 . ALA 15 15 30511 2 . HIS 16 16 30511 2 . GLN 17 17 30511 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30511 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30511 1 2 2 $entity_2 . 11706 organism . 'Human immunodeficiency virus type 1 group M subtype B' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 30511 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 30511 _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' . . . . . . . . . . . . . . . . 30511 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30511 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RY _Chem_comp.Entry_ID 30511 _Chem_comp.ID RY _Chem_comp.Provenance PDB _Chem_comp.Name "5'-3,6-dihydrocytidylic acid" _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code RY _Chem_comp.PDB_code RY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-09-07 _Chem_comp.Modified_date 2018-09-07 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RY _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H16N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1,4,6-8,13-14H,2-3,10H2,(H,11,15)(H2,16,17,18)/t4-,6-,7-,8-/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 'C9 H16 N3 O8 P' _Chem_comp.Formula_weight 325.212 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6MCF _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 C1C=C(NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 2.0.6 30511 RY C1C=C(NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 30511 RY ; InChI=1S/C9H16N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1,4,6-8,13-14H,2-3,10H2,(H,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; InChI InChI 1.03 30511 RY NC1=CCN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 SMILES_CANONICAL CACTVS 3.385 30511 RY NC1=CCN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N1 SMILES CACTVS 3.385 30511 RY NWPXZYGTNOANAA-XVFCMESISA-N InChIKey InChI 1.03 30511 RY P(O)(OCC1OC(C(C1O)O)N2CC=C(NC2=O)N)(O)=O SMILES ACDLabs 12.01 30511 RY 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 "5'-3,6-dihydrocytidylic acid" 'SYSTEMATIC NAME' ACDLabs 12.01 30511 RY ; [(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-1,4-dihydropyrimidin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 30511 RY 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 P P P P1 . P . . N 0 . . . 1 no no . . . . 32.896 . 6.856 . -5.847 . -4.067 -1.071 0.048 1 . 30511 RY C5' C5' C5' C1 . C . . N 0 . . . 1 no no . . . . 30.597 . 5.982 . -4.718 . -2.130 0.726 -0.352 2 . 30511 RY O5' O5' O5' O1 . O . . N 0 . . . 1 no no . . . . 32.002 . 6.244 . -4.634 . -2.798 -0.195 0.512 3 . 30511 RY C4' C4' C4' C2 . C . . R 0 . . . 1 no no . . . . 30.220 . 4.708 . -5.495 . -0.974 1.387 0.402 4 . 30511 RY O4' O4' O4' O2 . O . . N 0 . . . 1 no no . . . . 30.772 . 3.540 . -4.893 . 0.033 0.407 0.709 5 . 30511 RY C3' C3' C3' C3 . C . . S 0 . . . 1 no no . . . . 28.695 . 4.437 . -5.549 . -0.314 2.459 -0.486 6 . 30511 RY O3' O3' O3' O3 . O . . N 0 . . . 1 no no . . . . 28.104 . 4.707 . -6.821 . -0.398 3.743 0.135 7 . 30511 RY C2' C2' C2' C4 . C . . R 0 . . . 1 no no . . . . 28.598 . 2.927 . -5.226 . 1.162 2.006 -0.595 8 . 30511 RY O2' O2' O2' O4 . O . . N 0 . . . 1 no no . . . . 27.700 . 2.186 . -6.044 . 2.047 3.123 -0.502 9 . 30511 RY C1' C1' C1' C5 . C . . R 0 . . . 1 no no . . . . 30.032 . 2.466 . -5.441 . 1.309 1.078 0.638 10 . 30511 RY N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 30.349 . 1.152 . -4.818 . 2.390 0.111 0.430 11 . 30511 RY C2 C2 C2 C6 . C . . N 0 . . . 1 no no . . . . 30.522 . 0.027 . -5.633 . 2.303 -0.823 -0.538 12 . 30511 RY O2 O2 O2 O5 . O . . N 0 . . . 1 no no . . . . 30.355 . 0.028 . -6.845 . 1.311 -0.853 -1.242 13 . 30511 RY N3 N3 N3 N2 . N . . N 0 . . . 1 no no . . . . 30.838 . -1.142 . -5.077 . 3.276 -1.718 -0.748 14 . 30511 RY C4 C4 C4 C7 . C . . N 0 . . . 1 no no . . . . 30.973 . -1.285 . -3.797 . 4.443 -1.765 -0.001 15 . 30511 RY N4 N4 N4 N3 . N . . N 0 . . . 1 no no . . . . 31.297 . -2.455 . -3.318 . 5.402 -2.730 -0.289 16 . 30511 RY C5 C5 C5 C8 . C . . N 0 . . . 1 no no . . . . 30.748 . -0.198 . -2.910 . 4.661 -0.901 0.989 17 . 30511 RY C6 C6 C6 C9 . C . . N 0 . . . 1 no no . . . . 30.446 . 1.012 . -3.455 . 3.598 0.140 1.270 18 . 30511 RY OP1 OP1 OP1 O6 . O . . N 0 . . . 1 no no . . . . 32.002 . 7.206 . -6.975 . -3.717 -1.840 -1.167 19 . 30511 RY OP2 OP2 OP2 O7 . O . . N 0 . . . 1 no no . . . . 33.735 . 7.954 . -5.302 . -4.477 -2.087 1.227 20 . 30511 RY OP3 OP3 OP3 O8 . O . . N 0 . . . 1 no yes . . . . 33.875 . 5.682 . -6.362 . -5.305 -0.093 -0.273 21 . 30511 RY H5'' H5'' H5'' H1 . H . . N 0 . . . 0 no no . . . . 30.119 . 6.839 . -5.215 . -1.740 0.193 -1.220 22 . 30511 RY H5' H5' H5' H2 . H . . N 0 . . . 1 no no . . . . 30.206 . 5.886 . -3.694 . -2.833 1.491 -0.681 23 . 30511 RY H4' H4' H4' H3 . H . . N 0 . . . 1 no no . . . . 30.589 . 4.808 . -6.526 . -1.343 1.840 1.322 24 . 30511 RY H3' H3' H3' H4 . H . . N 0 . . . 1 no no . . . . 28.197 . 5.011 . -4.754 . -0.781 2.479 -1.471 25 . 30511 RY H1 H1 H1 H5 . H . . N 0 . . . 1 no no . . . . 27.173 . 4.521 . -6.784 . 0.002 4.457 -0.381 26 . 30511 RY H2' H2' H2' H6 . H . . N 0 . . . 1 no no . . . . 28.338 . 2.809 . -4.164 . 1.332 1.453 -1.520 27 . 30511 RY HO2' HO2' HO2' H7 . H . . N 0 . . . 0 no no . . . . 27.705 . 1.275 . -5.776 . 1.930 3.778 -1.204 28 . 30511 RY H1' H1' H1' H8 . H . . N 0 . . . 1 no no . . . . 30.217 . 2.399 . -6.523 . 1.485 1.664 1.540 29 . 30511 RY H3 H3 H3 H9 . H . . N 0 . . . 1 no no . . . . 30.976 . -1.936 . -5.669 . 3.159 -2.367 -1.459 30 . 30511 RY H41 H41 H41 H10 . H . . N 0 . . . 1 no no . . . . 31.362 . -2.401 . -2.322 . 5.251 -3.363 -1.009 31 . 30511 RY H42 H42 H42 H11 . H . . N 0 . . . 1 no no . . . . 30.598 . -3.124 . -3.571 . 6.221 -2.770 0.229 32 . 30511 RY H5 H5 H5 H12 . H . . N 0 . . . 1 no no . . . . 30.814 . -0.328 . -1.840 . 5.571 -0.939 1.571 33 . 30511 RY H6 H6 H6 H13 . H . . N 0 . . . 1 no no . . . . 31.224 . 1.713 . -3.120 . 4.053 1.125 1.168 34 . 30511 RY H2 H2 H2 H14 . H . . N 0 . . . 1 no no . . . . 29.475 . 1.314 . -3.036 . 3.287 0.025 2.309 35 . 30511 RY H4 H4 H4 H15 . H . . N 0 . . . 1 no no . . . . 33.562 . 8.754 . -5.784 . -5.236 -2.648 1.016 36 . 30511 RY H7 H7 H7 H16 . H . . N 0 . . . 1 no no . . . . 33.670 . 5.471 . -7.265 . -5.588 0.443 0.480 37 . 30511 RY 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 OP1 P no N 1 . 30511 RY 2 . DOUB O2 C2 no N 2 . 30511 RY 3 . SING O3' C3' no N 3 . 30511 RY 4 . SING O2' C2' no N 4 . 30511 RY 5 . SING P OP2 no N 5 . 30511 RY 6 . SING P O5' no N 6 . 30511 RY 7 . SING C2 N3 no N 7 . 30511 RY 8 . SING C2 N1 no N 8 . 30511 RY 9 . SING C3' C4' no N 9 . 30511 RY 10 . SING C3' C2' no N 10 . 30511 RY 11 . SING C4' O4' no N 11 . 30511 RY 12 . SING C4' C5' no N 12 . 30511 RY 13 . SING C1' C2' no N 13 . 30511 RY 14 . SING C1' O4' no N 14 . 30511 RY 15 . SING C1' N1 no N 15 . 30511 RY 16 . SING N3 C4 no N 16 . 30511 RY 17 . SING N1 C6 no N 17 . 30511 RY 18 . SING C5' O5' no N 18 . 30511 RY 19 . SING C4 N4 no N 19 . 30511 RY 20 . DOUB C4 C5 no N 20 . 30511 RY 21 . SING C6 C5 no N 21 . 30511 RY 22 . SING P OP3 no N 22 . 30511 RY 23 . SING C5' H5'' no N 23 . 30511 RY 24 . SING C5' H5' no N 24 . 30511 RY 25 . SING C4' H4' no N 25 . 30511 RY 26 . SING C3' H3' no N 26 . 30511 RY 27 . SING O3' H1 no N 27 . 30511 RY 28 . SING C2' H2' no N 28 . 30511 RY 29 . SING O2' HO2' no N 29 . 30511 RY 30 . SING C1' H1' no N 30 . 30511 RY 31 . SING N3 H3 no N 31 . 30511 RY 32 . SING N4 H41 no N 32 . 30511 RY 33 . SING N4 H42 no N 33 . 30511 RY 34 . SING C5 H5 no N 34 . 30511 RY 35 . SING C6 H6 no N 35 . 30511 RY 36 . SING C6 H2 no N 36 . 30511 RY 37 . SING OP2 H4 no N 37 . 30511 RY 38 . SING OP3 H7 no N 38 . 30511 RY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30511 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM 7SK Stem-loop 1 RNA, 0.5 mM [U-13C; U-15N] HIV-1 Tat RNA Binding Domain selectively labeled with the following schema: 1) R49, K50, R57, A58 2) K51, R52, Q54, R55 3) R53, Q54, R56, 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 '7SK Stem-loop 1 RNA' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30511 1 2 'HIV-1 Tat RNA Binding Domain' '[U-13C; U-15N]' . . 2 $entity_2 . . 0.5 . . mM 0.1 . . . 30511 1 3 phosphates 'natural abundance' . . . . . . 10 . . mM . . . . 30511 1 4 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30511 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30511 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM 7SK Stem-loop 1 RNA, 0.5 mM HIV-1 Tat RNA Binding Domain, 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 '7SK Stem-loop 1 RNA' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30511 2 2 'HIV-1 Tat RNA Binding Domain' 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM 0.1 . . . 30511 2 3 phosphates 'natural abundance' . . . . . . 10 . . mM . . . . 30511 2 4 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30511 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30511 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM 7SK Stem-loop 1 RNA, 0.5 mM [U-13C; U-15N] HIV-1 Tat RNA Binding Domain selectively labeled with the following schema: 1) R49, K50, R57, A58 2) K51, R52, Q54, R55 3) R53, Q54, R56, 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 '7SK Stem-loop 1 RNA' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30511 3 2 'HIV-1 Tat RNA Binding Domain' '[U-13C; U-15N]' . . 2 $entity_2 . . 0.5 . . mM 0.1 . . . 30511 3 3 phosphates 'natural abundance' . . . . . . 10 . . mM . . . . 30511 3 4 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30511 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30511 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] 7SK Stem-loop 1 RNA, 0.5 mM HIV-1 Tat RNA Binding Domain, 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 '7SK Stem-loop 1 RNA' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30511 4 2 'HIV-1 Tat RNA Binding Domain' 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM 0.1 . . . 30511 4 3 phosphates 'natural abundance' . . . . . . 10 . . mM . . . . 30511 4 4 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30511 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30511 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] 7SK Stem-loop 1 RNA, 0.5 mM HIV-1 Tat RNA Binding Domain, 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 '7SK Stem-loop 1 RNA' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30511 5 2 'HIV-1 Tat RNA Binding Domain' 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM 0.1 . . . 30511 5 3 phosphates 'natural abundance' . . . . . . 10 . . mM . . . . 30511 5 4 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30511 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 30511 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM 7SK Stem-loop 1 RNA, 0.5 mM HIV-1 Tat RNA Binding Domain, 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 '7SK Stem-loop 1 RNA' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 30511 6 2 'HIV-1 Tat RNA Binding Domain' 'natural abundance' . . 2 $entity_2 . . 0.5 . . mM 0.1 . . . 30511 6 3 phosphates 'natural abundance' . . . . . . 10 . . mM . . . . 30511 6 4 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 30511 6 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 30511 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 80 . mM 30511 1 pH 5.4 . pH 30511 1 pressure 100000 . Pa 30511 1 temperature 298 . K 30511 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30511 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30511 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30511 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30511 _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' . . 30511 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30511 2 'peak picking' 30511 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30511 _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' . . 30511 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30511 3 processing 30511 3 'structure calculation' 30511 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30511 _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' . . 30511 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30511 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 30511 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30511 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DMX . 700 . . . 30511 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 30511 _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 . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30511 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30511 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30511 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30511 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30511 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30511 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 30511 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . Hz 25144953.0 internal indirect 0.25144953 . . . . . 30511 1 H 1 water protons . . . . ppm 4.706 na direct 1 . . . . . 30511 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . Hz 10132911.8 external indirect 0.101329118 . . . . . 30511 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 30511 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.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' . . . 30511 1 2 '2D 1H-15N HSQC' . . . 30511 1 3 '2D 1H-15N HSQC' . . . 30511 1 4 '2D 1H-13C HSQC' . . . 30511 1 5 '2D 1H-1H NOESY' . . . 30511 1 6 '2D 1H-13C HSQC' . . . 30511 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1' H 1 5.7041 . . 1 . . . . A 24 G H1' . 30511 1 2 . 1 1 1 1 G H2' H 1 4.7934 . . 1 . . . . A 24 G H2' . 30511 1 3 . 1 1 1 1 G H8 H 1 8.0388 . . 1 . . . . A 24 G H8 . 30511 1 4 . 1 1 1 1 G C1' C 13 94.2068 . . 1 . . . . A 24 G C1' . 30511 1 5 . 1 1 1 1 G C8 C 13 138.5252 . . 1 . . . . A 24 G C8 . 30511 1 6 . 1 1 2 2 G H1 H 1 12.5774 . . 1 . . . . A 25 G H1 . 30511 1 7 . 1 1 2 2 G H1' H 1 5.8017 . . 1 . . . . A 25 G H1' . 30511 1 8 . 1 1 2 2 G H8 H 1 7.4246 . . 1 . . . . A 25 G H8 . 30511 1 9 . 1 1 2 2 G C1' C 13 94.197 . . 1 . . . . A 25 G C1' . 30511 1 10 . 1 1 2 2 G C8 C 13 134.4788 . . 1 . . . . A 25 G C8 . 30511 1 11 . 1 1 2 2 G N1 N 15 149.4759 . . 1 . . . . A 25 G N1 . 30511 1 12 . 1 1 3 3 G H1 H 1 12.2279 . . 1 . . . . A 26 G H1 . 30511 1 13 . 1 1 3 3 G H1' H 1 5.6527 . . 1 . . . . A 26 G H1' . 30511 1 14 . 1 1 3 3 G H8 H 1 7.1051 . . 1 . . . . A 26 G H8 . 30511 1 15 . 1 1 3 3 G C1' C 13 94.1895 . . 1 . . . . A 26 G C1' . 30511 1 16 . 1 1 3 3 G C8 C 13 135.0696 . . 1 . . . . A 26 G C8 . 30511 1 17 . 1 1 3 3 G N1 N 15 148.8125 . . 1 . . . . A 26 G N1 . 30511 1 18 . 1 1 4 4 A H1' H 1 5.868 . . 1 . . . . A 27 A H1' . 30511 1 19 . 1 1 4 4 A H2 H 1 7.7556 . . 1 . . . . A 27 A H2 . 30511 1 20 . 1 1 4 4 A H8 H 1 7.522 . . 1 . . . . A 27 A H8 . 30511 1 21 . 1 1 4 4 A C1' C 13 91.9259 . . 1 . . . . A 27 A C1' . 30511 1 22 . 1 1 4 4 A C2 C 13 154.06 . . 1 . . . . A 27 A C2 . 30511 1 23 . 1 1 4 4 A C8 C 13 140.8389 . . 1 . . . . A 27 A C8 . 30511 1 24 . 1 1 5 5 U H1' H 1 5.2119 . . 1 . . . . A 28 U H1' . 30511 1 25 . 1 1 5 5 U H3 H 1 11.7358 . . 1 . . . . A 28 U H3 . 30511 1 26 . 1 1 5 5 U H5 H 1 5.2048 . . 1 . . . . A 28 U H5 . 30511 1 27 . 1 1 5 5 U H6 H 1 7.4084 . . 1 . . . . A 28 U H6 . 30511 1 28 . 1 1 5 5 U C1' C 13 94.6782 . . 1 . . . . A 28 U C1' . 30511 1 29 . 1 1 5 5 U C5 C 13 102.8768 . . 1 . . . . A 28 U C5 . 30511 1 30 . 1 1 5 5 U N3 N 15 156.9298 . . 1 . . . . A 28 U N3 . 30511 1 31 . 1 1 6 6 C H1' H 1 5.2787 . . 1 . . . . A 29 C H1' . 30511 1 32 . 1 1 6 6 C H5 H 1 5.4341 . . 1 . . . . A 29 C H5 . 30511 1 33 . 1 1 6 6 C H6 H 1 7.6436 . . 1 . . . . A 29 C H6 . 30511 1 34 . 1 1 6 6 C H41 H 1 8.3346 . . 2 . . . . A 29 C H41 . 30511 1 35 . 1 1 6 6 C H42 H 1 6.6357 . . 2 . . . . A 29 C H42 . 30511 1 36 . 1 1 7 7 U H1' H 1 5.3882 . . 1 . . . . A 30 U H1' . 30511 1 37 . 1 1 7 7 U H3 H 1 11.5183 . . 1 . . . . A 30 U H3 . 30511 1 38 . 1 1 7 7 U H5 H 1 5.4687 . . 1 . . . . A 30 U H5 . 30511 1 39 . 1 1 7 7 U H6 H 1 7.6185 . . 1 . . . . A 30 U H6 . 30511 1 40 . 1 1 7 7 U C1' C 13 94.9134 . . 1 . . . . A 30 U C1' . 30511 1 41 . 1 1 7 7 U C5 C 13 103.6109 . . 1 . . . . A 30 U C5 . 30511 1 42 . 1 1 7 7 U C6 C 13 143.2827 . . 1 . . . . A 30 U C6 . 30511 1 43 . 1 1 7 7 U N3 N 15 155.5009 . . 1 . . . . A 30 U N3 . 30511 1 44 . 1 1 8 8 G H1 H 1 12.6975 . . 1 . . . . A 31 G H1 . 30511 1 45 . 1 1 8 8 G H1' H 1 5.5833 . . 1 . . . . A 31 G H1' . 30511 1 46 . 1 1 8 8 G H8 H 1 7.7412 . . 1 . . . . A 31 G H8 . 30511 1 47 . 1 1 8 8 G C1' C 13 94.1289 . . 1 . . . . A 31 G C1' . 30511 1 48 . 1 1 8 8 G C8 C 13 139.3753 . . 1 . . . . A 31 G C8 . 30511 1 49 . 1 1 8 8 G N1 N 15 149.5202 . . 1 . . . . A 31 G N1 . 30511 1 50 . 1 1 9 9 U H1' H 1 5.3274 . . 1 . . . . A 32 U H1' . 30511 1 51 . 1 1 9 9 U H3 H 1 11.9783 . . 1 . . . . A 32 U H3 . 30511 1 52 . 1 1 9 9 U H5 H 1 5.0515 . . 1 . . . . A 32 U H5 . 30511 1 53 . 1 1 9 9 U H6 H 1 7.4726 . . 1 . . . . A 32 U H6 . 30511 1 54 . 1 1 9 9 U C1' C 13 95.1044 . . 1 . . . . A 32 U C1' . 30511 1 55 . 1 1 9 9 U C5 C 13 101.3284 . . 1 . . . . A 32 U C5 . 30511 1 56 . 1 1 9 9 U C6 C 13 142.1218 . . 1 . . . . A 32 U C6 . 30511 1 57 . 1 1 9 9 U N3 N 15 156.6746 . . 1 . . . . A 32 U N3 . 30511 1 58 . 1 1 10 10 C H1' H 1 5.5349 . . 1 . . . . A 33 C H1' . 30511 1 59 . 1 1 10 10 C H5 H 1 5.4258 . . 1 . . . . A 33 C H5 . 30511 1 60 . 1 1 10 10 C H6 H 1 7.7236 . . 1 . . . . A 33 C H6 . 30511 1 61 . 1 1 10 10 C H41 H 1 8.1725 . . 2 . . . . A 33 C H41 . 30511 1 62 . 1 1 10 10 C H42 H 1 6.553 . . 2 . . . . A 33 C H42 . 30511 1 63 . 1 1 11 11 A H1' H 1 5.7211 . . 1 . . . . A 34 A H1' . 30511 1 64 . 1 1 11 11 A H2 H 1 8.0216 . . 1 . . . . A 34 A H2 . 30511 1 65 . 1 1 11 11 A H8 H 1 8.0695 . . 1 . . . . A 34 A H8 . 30511 1 66 . 1 1 11 11 A C1' C 13 91.3789 . . 1 . . . . A 34 A C1' . 30511 1 67 . 1 1 11 11 A C2 C 13 153.9673 . . 1 . . . . A 34 A C2 . 30511 1 68 . 1 1 11 11 A C8 C 13 138.3118 . . 1 . . . . A 34 A C8 . 30511 1 69 . 1 1 12 12 C H1' H 1 5.2126 . . 1 . . . . A 35 C H1' . 30511 1 70 . 1 1 12 12 C H5 H 1 5.0461 . . 1 . . . . A 35 C H5 . 30511 1 71 . 1 1 12 12 C H6 H 1 7.2473 . . 1 . . . . A 35 C H6 . 30511 1 72 . 1 1 12 12 C H41 H 1 8.3082 . . 2 . . . . A 35 C H41 . 30511 1 73 . 1 1 12 12 C H42 H 1 6.7253 . . 2 . . . . A 35 C H42 . 30511 1 74 . 1 1 13 13 C H1' H 1 5.4002 . . 1 . . . . A 36 C H1' . 30511 1 75 . 1 1 13 13 C H5 H 1 5.3766 . . 1 . . . . A 36 C H5 . 30511 1 76 . 1 1 13 13 C H6 H 1 7.2057 . . 1 . . . . A 36 C H6 . 30511 1 77 . 1 1 13 13 C H41 H 1 8.0996 . . 2 . . . . A 36 C H41 . 30511 1 78 . 1 1 13 13 C H42 H 1 6.7726 . . 2 . . . . A 36 C H42 . 30511 1 79 . 1 1 14 14 C H1' H 1 5.3337 . . 1 . . . . A 37 C H1' . 30511 1 80 . 1 1 14 14 C H5 H 1 5.3753 . . 1 . . . . A 37 C H5 . 30511 1 81 . 1 1 14 14 C H6 H 1 7.671 . . 1 . . . . A 37 C H6 . 30511 1 82 . 1 1 14 14 C H41 H 1 8.355 . . 2 . . . . A 37 C H41 . 30511 1 83 . 1 1 14 14 C H42 H 1 6.9269 . . 2 . . . . A 37 C H42 . 30511 1 84 . 1 1 15 15 C H1' H 1 5.088 . . 1 . . . . A 38 C H1' . 30511 1 85 . 1 1 15 15 C H5 H 1 5.3975 . . 1 . . . . A 38 C H5 . 30511 1 86 . 1 1 15 15 C H6 H 1 7.495 . . 1 . . . . A 38 C H6 . 30511 1 87 . 1 1 15 15 C H41 H 1 8.3729 . . 2 . . . . A 38 C H41 . 30511 1 88 . 1 1 15 15 C H42 H 1 6.6971 . . 2 . . . . A 38 C H42 . 30511 1 89 . 1 1 16 16 A H1' H 1 5.7538 . . 1 . . . . A 39 A H1' . 30511 1 90 . 1 1 16 16 A H2 H 1 6.4905 . . 1 . . . . A 39 A H2 . 30511 1 91 . 1 1 16 16 A H8 H 1 7.8492 . . 1 . . . . A 39 A H8 . 30511 1 92 . 1 1 16 16 A C1' C 13 91.4957 . . 1 . . . . A 39 A C1' . 30511 1 93 . 1 1 16 16 A C2 C 13 152.6463 . . 1 . . . . A 39 A C2 . 30511 1 94 . 1 1 17 17 U H1' H 1 5.8779 . . 1 . . . . A 40 U H1' . 30511 1 95 . 1 1 17 17 U H3 H 1 11.6917 . . 1 . . . . A 40 U H3 . 30511 1 96 . 1 1 17 17 U H5 H 1 5.6394 . . 1 . . . . A 40 U H5 . 30511 1 97 . 1 1 17 17 U H6 H 1 7.7403 . . 1 . . . . A 40 U H6 . 30511 1 98 . 1 1 17 17 U C1' C 13 91.7358 . . 1 . . . . A 40 U C1' . 30511 1 99 . 1 1 17 17 U C5 C 13 103.9203 . . 1 . . . . A 40 U C5 . 30511 1 100 . 1 1 17 17 U C6 C 13 144.347 . . 1 . . . . A 40 U C6 . 30511 1 101 . 1 1 17 17 U N3 N 15 155.0085 . . 1 . . . . A 40 U N3 . 30511 1 102 . 1 1 18 18 U H1' H 1 5.5668 . . 1 . . . . A 41 U H1' . 30511 1 103 . 1 1 18 18 U H5 H 1 5.586 . . 1 . . . . A 41 U H5 . 30511 1 104 . 1 1 18 18 U H6 H 1 7.7259 . . 1 . . . . A 41 U H6 . 30511 1 105 . 1 1 18 18 U C1' C 13 90.5724 . . 1 . . . . A 41 U C1' . 30511 1 106 . 1 1 18 18 U C5 C 13 103.9266 . . 1 . . . . A 41 U C5 . 30511 1 107 . 1 1 18 18 U C6 C 13 144.1727 . . 1 . . . . A 41 U C6 . 30511 1 108 . 1 1 19 19 G H1 H 1 11.9728 . . 1 . . . . A 42 G H1 . 30511 1 109 . 1 1 19 19 G H1' H 1 5.7028 . . 1 . . . . A 42 G H1' . 30511 1 110 . 1 1 19 19 G H8 H 1 7.636 . . 1 . . . . A 42 G H8 . 30511 1 111 . 1 1 19 19 G C1' C 13 94.1615 . . 1 . . . . A 42 G C1' . 30511 1 112 . 1 1 19 19 G C8 C 13 137.9472 . . 1 . . . . A 42 G C8 . 30511 1 113 . 1 1 19 19 G N1 N 15 146.9509 . . 1 . . . . A 42 G N1 . 30511 1 114 . 1 1 20 20 A H1' H 1 5.9643 . . 1 . . . . A 43 A H1' . 30511 1 115 . 1 1 20 20 A H2 H 1 7.8829 . . 1 . . . . A 43 A H2 . 30511 1 116 . 1 1 20 20 A H8 H 1 7.7496 . . 1 . . . . A 43 A H8 . 30511 1 117 . 1 1 20 20 A C1' C 13 92.0919 . . 1 . . . . A 43 A C1' . 30511 1 118 . 1 1 20 20 A C2 C 13 154.0276 . . 1 . . . . A 43 A C2 . 30511 1 119 . 1 1 21 21 U H1' H 1 5.5015 . . 1 . . . . A 44 U H1' . 30511 1 120 . 1 1 21 21 U H3 H 1 13.8273 . . 1 . . . . A 44 U H3 . 30511 1 121 . 1 1 21 21 U H5 H 1 4.8331 . . 1 . . . . A 44 U H5 . 30511 1 122 . 1 1 21 21 U H6 H 1 7.1901 . . 1 . . . . A 44 U H6 . 30511 1 123 . 1 1 21 21 U C1' C 13 91.9368 . . 1 . . . . A 44 U C1' . 30511 1 124 . 1 1 21 21 U C5 C 13 100.7536 . . 1 . . . . A 44 U C5 . 30511 1 125 . 1 1 21 21 U C6 C 13 141.3643 . . 1 . . . . A 44 U C6 . 30511 1 126 . 1 1 21 21 U N3 N 15 165.1969 . . 1 . . . . A 44 U N3 . 30511 1 127 . 1 1 22 22 C H1' H 1 5.3316 . . 1 . . . . A 45 C H1' . 30511 1 128 . 1 1 22 22 C H5 H 1 5.4507 . . 1 . . . . A 45 C H5 . 30511 1 129 . 1 1 22 22 C H6 H 1 7.666 . . 1 . . . . A 45 C H6 . 30511 1 130 . 1 1 22 22 C H41 H 1 7.8414 . . 2 . . . . A 45 C H41 . 30511 1 131 . 1 1 22 22 C H42 H 1 6.1771 . . 2 . . . . A 45 C H42 . 30511 1 132 . 1 1 23 23 G H1 H 1 12.2283 . . 1 . . . . A 46 G H1 . 30511 1 133 . 1 1 23 23 G H1' H 1 5.4956 . . 1 . . . . A 46 G H1' . 30511 1 134 . 1 1 23 23 G H8 H 1 7.2477 . . 1 . . . . A 46 G H8 . 30511 1 135 . 1 1 23 23 G C1' C 13 94.6013 . . 1 . . . . A 46 G C1' . 30511 1 136 . 1 1 23 23 G C8 C 13 134.4692 . . 1 . . . . A 46 G C8 . 30511 1 137 . 1 1 23 23 G N1 N 15 148.766 . . 1 . . . . A 46 G N1 . 30511 1 138 . 1 1 24 24 C H1' H 1 5.2923 . . 1 . . . . A 47 C H1' . 30511 1 139 . 1 1 24 24 C H5 H 1 5.041 . . 1 . . . . A 47 C H5 . 30511 1 140 . 1 1 24 24 C H6 H 1 7.5743 . . 1 . . . . A 47 C H6 . 30511 1 141 . 1 1 24 24 C H41 H 1 8.4014 . . 2 . . . . A 47 C H41 . 30511 1 142 . 1 1 24 24 C H42 H 1 6.8052 . . 2 . . . . A 47 C H42 . 30511 1 143 . 1 1 25 25 C H1' H 1 5.455 . . 1 . . . . A 48 C H1' . 30511 1 144 . 1 1 25 25 C H5 H 1 5.3542 . . 1 . . . . A 48 C H5 . 30511 1 145 . 1 1 25 25 C H6 H 1 7.5984 . . 1 . . . . A 48 C H6 . 30511 1 146 . 1 1 25 25 C H41 H 1 7.9997 . . 2 . . . . A 48 C H41 . 30511 1 147 . 1 1 25 25 C H42 H 1 6.7613 . . 2 . . . . A 48 C H42 . 30511 1 148 . 1 1 26 26 G H1 H 1 10.3298 . . 1 . . . . A 49 G H1 . 30511 1 149 . 1 1 26 26 G H1' H 1 5.5769 . . 1 . . . . A 49 G H1' . 30511 1 150 . 1 1 26 26 G H8 H 1 7.3385 . . 1 . . . . A 49 G H8 . 30511 1 151 . 1 1 26 26 G C1' C 13 95.2265 . . 1 . . . . A 49 G C1' . 30511 1 152 . 1 1 26 26 G C8 C 13 136.4835 . . 1 . . . . A 49 G C8 . 30511 1 153 . 1 1 26 26 G N1 N 15 146.8733 . . 1 . . . . A 49 G N1 . 30511 1 154 . 1 1 27 27 A H1' H 1 5.5493 . . 1 . . . . A 50 A H1' . 30511 1 155 . 1 1 27 27 A H2 H 1 7.7851 . . 1 . . . . A 50 A H2 . 30511 1 156 . 1 1 27 27 A H8 H 1 8.1244 . . 1 . . . . A 50 A H8 . 30511 1 157 . 1 1 27 27 A C1' C 13 90.9117 . . 1 . . . . A 50 A C1' . 30511 1 158 . 1 1 27 27 A C2 C 13 154.06 . . 1 . . . . A 50 A C2 . 30511 1 159 . 1 1 27 27 A C8 C 13 139.9553 . . 1 . . . . A 50 A C8 . 30511 1 160 . 1 1 28 28 G H1 H 1 10.2752 . . 1 . . . . A 51 G H1 . 30511 1 161 . 1 1 28 28 G H1' H 1 4.963 . . 1 . . . . A 51 G H1' . 30511 1 162 . 1 1 28 28 G H8 H 1 7.421 . . 1 . . . . A 51 G H8 . 30511 1 163 . 1 1 28 28 G C1' C 13 93.4042 . . 1 . . . . A 51 G C1' . 30511 1 164 . 1 1 28 28 G C8 C 13 136.4641 . . 1 . . . . A 51 G C8 . 30511 1 165 . 1 1 28 28 G N1 N 15 148.0981 . . 1 . . . . A 51 G N1 . 30511 1 166 . 1 1 29 29 A H1' H 1 5.9433 . . 1 . . . . A 52 A H1' . 30511 1 167 . 1 1 29 29 A H2 H 1 8.0815 . . 1 . . . . A 52 A H2 . 30511 1 168 . 1 1 29 29 A H8 H 1 8.051 . . 1 . . . . A 52 A H8 . 30511 1 169 . 1 1 29 29 A C1' C 13 90.1803 . . 1 . . . . A 52 A C1' . 30511 1 170 . 1 1 29 29 A C2 C 13 155.6473 . . 1 . . . . A 52 A C2 . 30511 1 171 . 1 1 29 29 A C8 C 13 138.4242 . . 1 . . . . A 52 A C8 . 30511 1 172 . 1 1 30 30 G H1 H 1 12.4375 . . 1 . . . . A 60 G H1 . 30511 1 173 . 1 1 30 30 G H1' H 1 5.6511 . . 1 . . . . A 60 G H1' . 30511 1 174 . 1 1 30 30 G H8 H 1 7.8328 . . 1 . . . . A 60 G H8 . 30511 1 175 . 1 1 30 30 G C1' C 13 95.2252 . . 1 . . . . A 60 G C1' . 30511 1 176 . 1 1 30 30 G C8 C 13 139.546 . . 1 . . . . A 60 G C8 . 30511 1 177 . 1 1 30 30 G N1 N 15 147.8429 . . 1 . . . . A 60 G N1 . 30511 1 178 . 1 1 31 31 G H1 H 1 13.1346 . . 1 . . . . A 61 G H1 . 30511 1 179 . 1 1 31 31 G H1' H 1 5.6694 . . 1 . . . . A 61 G H1' . 30511 1 180 . 1 1 31 31 G H8 H 1 7.0339 . . 1 . . . . A 61 G H8 . 30511 1 181 . 1 1 31 31 G C1' C 13 94.1992 . . 1 . . . . A 61 G C1' . 30511 1 182 . 1 1 31 31 G C8 C 13 134.9507 . . 1 . . . . A 61 G C8 . 30511 1 183 . 1 1 31 31 G N1 N 15 150.9048 . . 1 . . . . A 61 G N1 . 30511 1 184 . 1 1 32 32 C H1' H 1 5.3733 . . 1 . . . . A 62 C H1' . 30511 1 185 . 1 1 32 32 C H5 H 1 4.95 . . 1 . . . . A 62 C H5 . 30511 1 186 . 1 1 32 32 C H6 H 1 7.2501 . . 1 . . . . A 62 C H6 . 30511 1 187 . 1 1 32 32 C H41 H 1 8.3837 . . 2 . . . . A 62 C H41 . 30511 1 188 . 1 1 32 32 C H42 H 1 6.9219 . . 2 . . . . A 62 C H42 . 30511 1 189 . 1 1 33 33 U H1' H 1 5.8739 . . 1 . . . . A 63 U H1' . 30511 1 190 . 1 1 33 33 U H3 H 1 10.4402 . . 1 . . . . A 63 U H3 . 30511 1 191 . 1 1 33 33 U H5 H 1 5.5868 . . 1 . . . . A 63 U H5 . 30511 1 192 . 1 1 33 33 U H6 H 1 7.7043 . . 1 . . . . A 63 U H6 . 30511 1 193 . 1 1 33 33 U C1' C 13 91.9261 . . 1 . . . . A 63 U C1' . 30511 1 194 . 1 1 33 33 U C5 C 13 103.9305 . . 1 . . . . A 63 U C5 . 30511 1 195 . 1 1 33 33 U C6 C 13 144.2695 . . 1 . . . . A 63 U C6 . 30511 1 196 . 1 1 33 33 U N3 N 15 154.0206 . . 1 . . . . A 63 U N3 . 30511 1 197 . 1 1 34 34 G H1 H 1 11.9554 . . 1 . . . . A 64 G H1 . 30511 1 198 . 1 1 34 34 G H1' H 1 5.8609 . . 1 . . . . A 64 G H1' . 30511 1 199 . 1 1 34 34 G H8 H 1 7.808 . . 1 . . . . A 64 G H8 . 30511 1 200 . 1 1 34 34 G C1' C 13 94.055 . . 1 . . . . A 64 G C1' . 30511 1 201 . 1 1 34 34 G C8 C 13 137.8792 . . 1 . . . . A 64 G C8 . 30511 1 202 . 1 1 34 34 G N1 N 15 146.7944 . . 1 . . . . A 64 G N1 . 30511 1 203 . 1 1 35 35 A H1' H 1 5.9452 . . 1 . . . . A 65 A H1' . 30511 1 204 . 1 1 35 35 A H2 H 1 7.6965 . . 1 . . . . A 65 A H2 . 30511 1 205 . 1 1 35 35 A H8 H 1 7.7493 . . 1 . . . . A 65 A H8 . 30511 1 206 . 1 1 35 35 A C1' C 13 92.055 . . 1 . . . . A 65 A C1' . 30511 1 207 . 1 1 35 35 A C2 C 13 153.6471 . . 1 . . . . A 65 A C2 . 30511 1 208 . 1 1 36 36 U H1' H 1 5.6221 . . 1 . . . . A 66 U H1' . 30511 1 209 . 1 1 36 36 U H3 H 1 14.0293 . . 1 . . . . A 66 U H3 . 30511 1 210 . 1 1 36 36 U H5 H 1 5.4592 . . 1 . . . . A 66 U H5 . 30511 1 211 . 1 1 36 36 U H6 H 1 7.3889 . . 1 . . . . A 66 U H6 . 30511 1 212 . 1 1 36 36 U C1' C 13 91.6765 . . 1 . . . . A 66 U C1' . 30511 1 213 . 1 1 36 36 U C5 C 13 103.7069 . . 1 . . . . A 66 U C5 . 30511 1 214 . 1 1 36 36 U C6 C 13 141.6742 . . 1 . . . . A 66 U C6 . 30511 1 215 . 1 1 36 36 U N3 N 15 164.0742 . . 1 . . . . A 66 U N3 . 30511 1 216 . 1 1 37 37 C H1' H 1 5.0415 . . 1 . . . . A 67 C H1' . 30511 1 217 . 1 1 37 37 C H5 H 1 5.257 . . 1 . . . . A 67 C H5 . 30511 1 218 . 1 1 37 37 C H6 H 1 7.2767 . . 1 . . . . A 67 C H6 . 30511 1 219 . 1 1 37 37 C H41 H 1 8.0951 . . 2 . . . . A 67 C H41 . 30511 1 220 . 1 1 37 37 C H42 H 1 6.5106 . . 2 . . . . A 67 C H42 . 30511 1 221 . 1 1 38 38 U H1' H 1 5.611 . . 1 . . . . A 68 U H1' . 30511 1 222 . 1 1 38 38 U H3 H 1 13.1917 . . 1 . . . . A 68 U H3 . 30511 1 223 . 1 1 38 38 U H5 H 1 5.2098 . . 1 . . . . A 68 U H5 . 30511 1 224 . 1 1 38 38 U H6 H 1 7.7277 . . 1 . . . . A 68 U H6 . 30511 1 225 . 1 1 38 38 U C1' C 13 92.5758 . . 1 . . . . A 68 U C1' . 30511 1 226 . 1 1 38 38 U C5 C 13 102.291 . . 1 . . . . A 68 U C5 . 30511 1 227 . 1 1 38 38 U C6 C 13 144.3953 . . 1 . . . . A 68 U C6 . 30511 1 228 . 1 1 38 38 U N3 N 15 162.8096 . . 1 . . . . A 68 U N3 . 30511 1 229 . 1 1 39 39 G H1 H 1 12.4181 . . 1 . . . . A 69 G H1 . 30511 1 230 . 1 1 39 39 G H1' H 1 5.4486 . . 1 . . . . A 69 G H1' . 30511 1 231 . 1 1 39 39 G H8 H 1 6.6086 . . 1 . . . . A 69 G H8 . 30511 1 232 . 1 1 39 39 G C1' C 13 95.2265 . . 1 . . . . A 69 G C1' . 30511 1 233 . 1 1 39 39 G C8 C 13 139.5793 . . 1 . . . . A 69 G C8 . 30511 1 234 . 1 1 39 39 G N1 N 15 149.3548 . . 1 . . . . A 69 G N1 . 30511 1 235 . 1 1 40 40 G H1 H 1 12.561 . . 1 . . . . A 70 G H1 . 30511 1 236 . 1 1 40 40 G H1' H 1 5.6732 . . 1 . . . . A 70 G H1' . 30511 1 237 . 1 1 40 40 G H8 H 1 7.452 . . 1 . . . . A 70 G H8 . 30511 1 238 . 1 1 40 40 G C1' C 13 94.1905 . . 1 . . . . A 70 G C1' . 30511 1 239 . 1 1 40 40 G C8 C 13 135.2359 . . 1 . . . . A 70 G C8 . 30511 1 240 . 1 1 40 40 G N1 N 15 149.8656 . . 1 . . . . A 70 G N1 . 30511 1 241 . 1 1 41 41 RY H1' H 1 5.9206 . . 1 . . . . A 71 RY H1' . 30511 1 242 . 1 1 41 41 RY H5 H 1 5.8341 . . 1 . . . . A 71 RY H5 . 30511 1 243 . 1 1 41 41 RY H6 H 1 7.5543 . . 1 . . . . A 71 RY H6 . 30511 1 244 . 1 1 42 42 U H1' H 1 5.8567 . . 1 . . . . A 72 U H1' . 30511 1 245 . 1 1 42 42 U H5 H 1 5.7996 . . 1 . . . . A 72 U H5 . 30511 1 246 . 1 1 42 42 U H6 H 1 7.6989 . . 1 . . . . A 72 U H6 . 30511 1 247 . 1 1 42 42 U C1' C 13 92.1368 . . 1 . . . . A 72 U C1' . 30511 1 248 . 1 1 42 42 U C5 C 13 104.5421 . . 1 . . . . A 72 U C5 . 30511 1 249 . 1 1 42 42 U C6 C 13 144.5213 . . 1 . . . . A 72 U C6 . 30511 1 250 . 1 1 43 43 G H1 H 1 12.2211 . . 1 . . . . A 73 G H1 . 30511 1 251 . 1 1 43 43 G H1' H 1 5.6431 . . 1 . . . . A 73 G H1' . 30511 1 252 . 1 1 43 43 G H8 H 1 7.418 . . 1 . . . . A 73 G H8 . 30511 1 253 . 1 1 43 43 G C1' C 13 95.2383 . . 1 . . . . A 73 G C1' . 30511 1 254 . 1 1 43 43 G C8 C 13 134.5509 . . 1 . . . . A 73 G C8 . 30511 1 255 . 1 1 43 43 G N1 N 15 148.5588 . . 1 . . . . A 73 G N1 . 30511 1 256 . 1 1 44 44 G H1 H 1 13.1142 . . 1 . . . . A 74 G H1 . 30511 1 257 . 1 1 44 44 G H1' H 1 5.7594 . . 1 . . . . A 74 G H1' . 30511 1 258 . 1 1 44 44 G H8 H 1 7.4682 . . 1 . . . . A 74 G H8 . 30511 1 259 . 1 1 44 44 G C1' C 13 94.2185 . . 1 . . . . A 74 G C1' . 30511 1 260 . 1 1 44 44 G C8 C 13 134.6832 . . 1 . . . . A 74 G C8 . 30511 1 261 . 1 1 44 44 G N1 N 15 150.2731 . . 1 . . . . A 74 G N1 . 30511 1 262 . 1 1 45 45 RY H1' H 1 5.6698 . . 1 . . . . A 75 RY H1' . 30511 1 263 . 1 1 45 45 RY H5 H 1 5.2911 . . 1 . . . . A 75 RY H5 . 30511 1 264 . 1 1 45 45 RY H6 H 1 7.4889 . . 1 . . . . A 75 RY H6 . 30511 1 265 . 1 1 46 46 U H1' H 1 5.7524 . . 1 . . . . A 76 U H1' . 30511 1 266 . 1 1 46 46 U H5 H 1 5.6691 . . 1 . . . . A 76 U H5 . 30511 1 267 . 1 1 46 46 U H6 H 1 7.6505 . . 1 . . . . A 76 U H6 . 30511 1 268 . 1 1 46 46 U C1' C 13 92.3307 . . 1 . . . . A 76 U C1' . 30511 1 269 . 1 1 46 46 U C5 C 13 104.0104 . . 1 . . . . A 76 U C5 . 30511 1 270 . 1 1 46 46 U C6 C 13 144.5213 . . 1 . . . . A 76 U C6 . 30511 1 271 . 1 1 47 47 A H1' H 1 5.9649 . . 1 . . . . A 77 A H1' . 30511 1 272 . 1 1 47 47 A H8 H 1 8.248 . . 1 . . . . A 77 A H8 . 30511 1 273 . 1 1 47 47 A C1' C 13 90.1864 . . 1 . . . . A 77 A C1' . 30511 1 274 . 1 1 47 47 A C8 C 13 140.0268 . . 1 . . . . A 77 A C8 . 30511 1 275 . 1 1 48 48 G H1 H 1 12.2302 . . 1 . . . . A 78 G H1 . 30511 1 276 . 1 1 48 48 G H1' H 1 5.752 . . 1 . . . . A 78 G H1' . 30511 1 277 . 1 1 48 48 G H8 H 1 7.8534 . . 1 . . . . A 78 G H8 . 30511 1 278 . 1 1 48 48 G C1' C 13 94.1689 . . 1 . . . . A 78 G C1' . 30511 1 279 . 1 1 48 48 G C8 C 13 136.179 . . 1 . . . . A 78 G C8 . 30511 1 280 . 1 1 48 48 G N1 N 15 142.165 . . 1 . . . . A 78 G N1 . 30511 1 281 . 1 1 49 49 G H1 H 1 11.1906 . . 1 . . . . A 79 G H1 . 30511 1 282 . 1 1 49 49 G H1' H 1 5.4544 . . 1 . . . . A 79 G H1' . 30511 1 283 . 1 1 49 49 G H8 H 1 7.3192 . . 1 . . . . A 79 G H8 . 30511 1 284 . 1 1 49 49 G C1' C 13 95.2028 . . 1 . . . . A 79 G C1' . 30511 1 285 . 1 1 49 49 G C8 C 13 134.6692 . . 1 . . . . A 79 G C8 . 30511 1 286 . 1 1 49 49 G N1 N 15 143.8625 . . 1 . . . . A 79 G N1 . 30511 1 287 . 1 1 50 50 C H1' H 1 5.2607 . . 1 . . . . A 80 C H1' . 30511 1 288 . 1 1 50 50 C H5 H 1 5.2064 . . 1 . . . . A 80 C H5 . 30511 1 289 . 1 1 50 50 C H6 H 1 7.4033 . . 1 . . . . A 80 C H6 . 30511 1 290 . 1 1 50 50 C H41 H 1 8.478 . . 2 . . . . A 80 C H41 . 30511 1 291 . 1 1 50 50 C H42 H 1 6.655 . . 2 . . . . A 80 C H42 . 30511 1 292 . 1 1 51 51 G H1 H 1 10.2089 . . 1 . . . . A 81 G H1 . 30511 1 293 . 1 1 51 51 G H1' H 1 5.6207 . . 1 . . . . A 81 G H1' . 30511 1 294 . 1 1 51 51 G H8 H 1 7.2241 . . 1 . . . . A 81 G H8 . 30511 1 295 . 1 1 51 51 G C1' C 13 94.1649 . . 1 . . . . A 81 G C1' . 30511 1 296 . 1 1 51 51 G C8 C 13 134.4111 . . 1 . . . . A 81 G C8 . 30511 1 297 . 1 1 51 51 G N1 N 15 139.5788 . . 1 . . . . A 81 G N1 . 30511 1 298 . 1 1 52 52 G H1 H 1 12.5701 . . 1 . . . . A 82 G H1 . 30511 1 299 . 1 1 52 52 G H1' H 1 5.6358 . . 1 . . . . A 82 G H1' . 30511 1 300 . 1 1 52 52 G H8 H 1 7.147 . . 1 . . . . A 82 G H8 . 30511 1 301 . 1 1 52 52 G C1' C 13 94.1872 . . 1 . . . . A 82 G C1' . 30511 1 302 . 1 1 52 52 G C8 C 13 135.1074 . . 1 . . . . A 82 G C8 . 30511 1 303 . 1 1 52 52 G N1 N 15 150.0373 . . 1 . . . . A 82 G N1 . 30511 1 304 . 1 1 53 53 G H1 H 1 11.3435 . . 1 . . . . A 83 G H1 . 30511 1 305 . 1 1 53 53 G H1' H 1 5.6665 . . 1 . . . . A 83 G H1' . 30511 1 306 . 1 1 53 53 G H8 H 1 7.0621 . . 1 . . . . A 83 G H8 . 30511 1 307 . 1 1 53 53 G C1' C 13 94.2084 . . 1 . . . . A 83 G C1' . 30511 1 308 . 1 1 53 53 G C8 C 13 135.0898 . . 1 . . . . A 83 G C8 . 30511 1 309 . 1 1 53 53 G N1 N 15 143.6461 . . 1 . . . . A 83 G N1 . 30511 1 310 . 1 1 54 54 U H1' H 1 5.3344 . . 1 . . . . A 84 U H1' . 30511 1 311 . 1 1 54 54 U H3 H 1 14.2667 . . 1 . . . . A 84 U H3 . 30511 1 312 . 1 1 54 54 U H5 H 1 5.0443 . . 1 . . . . A 84 U H5 . 30511 1 313 . 1 1 54 54 U H6 H 1 7.6616 . . 1 . . . . A 84 U H6 . 30511 1 314 . 1 1 54 54 U C1' C 13 94.4912 . . 1 . . . . A 84 U C1' . 30511 1 315 . 1 1 54 54 U C5 C 13 101.3521 . . 1 . . . . A 84 U C5 . 30511 1 316 . 1 1 54 54 U C6 C 13 143.5142 . . 1 . . . . A 84 U C6 . 30511 1 317 . 1 1 54 54 U N3 N 15 165.9741 . . 1 . . . . A 84 U N3 . 30511 1 318 . 1 1 55 55 C H1' H 1 5.4559 . . 1 . . . . A 85 C H1' . 30511 1 319 . 1 1 55 55 C H5 H 1 5.4979 . . 1 . . . . A 85 C H5 . 30511 1 320 . 1 1 55 55 C H6 H 1 7.8033 . . 1 . . . . A 85 C H6 . 30511 1 321 . 1 1 55 55 C H41 H 1 8.2976 . . 2 . . . . A 85 C H41 . 30511 1 322 . 1 1 55 55 C H42 H 1 6.8648 . . 2 . . . . A 85 C H42 . 30511 1 323 . 1 1 56 56 C H1' H 1 5.4177 . . 1 . . . . A 86 C H1' . 30511 1 324 . 1 1 56 56 C H5 H 1 5.3337 . . 1 . . . . A 86 C H5 . 30511 1 325 . 1 1 56 56 C H6 H 1 7.6994 . . 1 . . . . A 86 C H6 . 30511 1 326 . 1 1 56 56 C H41 H 1 8.2048 . . 2 . . . . A 86 C H41 . 30511 1 327 . 1 1 56 56 C H42 H 1 6.7868 . . 2 . . . . A 86 C H42 . 30511 1 328 . 1 1 57 57 C H1' H 1 5.5864 . . 1 . . . . A 87 C H1' . 30511 1 329 . 1 1 57 57 C H5 H 1 5.3563 . . 1 . . . . A 87 C H5 . 30511 1 330 . 1 1 57 57 C H6 H 1 7.5429 . . 1 . . . . A 87 C H6 . 30511 1 331 . 2 2 1 1 GLY H H 1 8.2179 . . 1 . . . . B 44 GLY H1 . 30511 1 332 . 2 2 1 1 GLY HA2 H 1 3.7355 . . 2 . . . . B 44 GLY HA2 . 30511 1 333 . 2 2 2 2 ILE H H 1 8.3922 . . 1 . . . . B 45 ILE H . 30511 1 334 . 2 2 2 2 ILE HA H 1 4.0353 . . 1 . . . . B 45 ILE HA . 30511 1 335 . 2 2 2 2 ILE HB H 1 1.6108 . . 1 . . . . B 45 ILE HB . 30511 1 336 . 2 2 2 2 ILE HG12 H 1 1.2855 . . 2 . . . . B 45 ILE HG12 . 30511 1 337 . 2 2 2 2 ILE HG13 H 1 1.2449 . . 2 . . . . B 45 ILE HG13 . 30511 1 338 . 2 2 2 2 ILE HG21 H 1 0.9857 . . 1 . . . . B 45 ILE HG21 . 30511 1 339 . 2 2 2 2 ILE HG22 H 1 0.9857 . . 1 . . . . B 45 ILE HG22 . 30511 1 340 . 2 2 2 2 ILE HG23 H 1 0.9857 . . 1 . . . . B 45 ILE HG23 . 30511 1 341 . 2 2 2 2 ILE HD11 H 1 0.6498 . . 1 . . . . B 45 ILE HD11 . 30511 1 342 . 2 2 2 2 ILE HD12 H 1 0.6498 . . 1 . . . . B 45 ILE HD12 . 30511 1 343 . 2 2 2 2 ILE HD13 H 1 0.6498 . . 1 . . . . B 45 ILE HD13 . 30511 1 344 . 2 2 3 3 SER H H 1 8.2825 . . 1 . . . . B 46 SER H . 30511 1 345 . 2 2 3 3 SER HA H 1 4.3312 . . 1 . . . . B 46 SER HA . 30511 1 346 . 2 2 3 3 SER HB2 H 1 3.6646 . . 2 . . . . B 46 SER HB2 . 30511 1 347 . 2 2 3 3 SER HB3 H 1 3.7037 . . 2 . . . . B 46 SER HB3 . 30511 1 348 . 2 2 4 4 TYR H H 1 8.2141 . . 1 . . . . B 47 TYR H . 30511 1 349 . 2 2 4 4 TYR HA H 1 4.3997 . . 1 . . . . B 47 TYR HA . 30511 1 350 . 2 2 4 4 TYR HB2 H 1 2.7819 . . 2 . . . . B 47 TYR HB2 . 30511 1 351 . 2 2 4 4 TYR HB3 H 1 2.9513 . . 2 . . . . B 47 TYR HB3 . 30511 1 352 . 2 2 4 4 TYR HD1 H 1 6.9889 . . 3 . . . . B 47 TYR HD1 . 30511 1 353 . 2 2 4 4 TYR HD2 H 1 6.9841 . . 3 . . . . B 47 TYR HD2 . 30511 1 354 . 2 2 4 4 TYR HE1 H 1 6.6761 . . 3 . . . . B 47 TYR HE1 . 30511 1 355 . 2 2 4 4 TYR HE2 H 1 6.6825 . . 3 . . . . B 47 TYR HE2 . 30511 1 356 . 2 2 5 5 GLY H H 1 8.2179 . . 1 . . . . B 48 GLY H . 30511 1 357 . 2 2 5 5 GLY HA2 H 1 3.7115 . . 2 . . . . B 48 GLY HA2 . 30511 1 358 . 2 2 6 6 ARG H H 1 7.8164 . . 1 . . . . B 49 ARG H . 30511 1 359 . 2 2 6 6 ARG HA H 1 4.1995 . . 1 . . . . B 49 ARG HA . 30511 1 360 . 2 2 6 6 ARG HB2 H 1 1.6706 . . 2 . . . . B 49 ARG HB2 . 30511 1 361 . 2 2 6 6 ARG HB3 H 1 1.6563 . . 2 . . . . B 49 ARG HB3 . 30511 1 362 . 2 2 6 6 ARG HG2 H 1 1.4667 . . 2 . . . . B 49 ARG HG2 . 30511 1 363 . 2 2 6 6 ARG HG3 H 1 1.4315 . . 2 . . . . B 49 ARG HG3 . 30511 1 364 . 2 2 6 6 ARG HD2 H 1 3.1208 . . 2 . . . . B 49 ARG HD2 . 30511 1 365 . 2 2 6 6 ARG HD3 H 1 3.0902 . . 2 . . . . B 49 ARG HD3 . 30511 1 366 . 2 2 6 6 ARG HE H 1 6.926 . . 1 . . . . B 49 ARG HE . 30511 1 367 . 2 2 6 6 ARG CA C 13 55.2095 . . 1 . . . . B 49 ARG CA . 30511 1 368 . 2 2 6 6 ARG CB C 13 31.0759 . . 1 . . . . B 49 ARG CB . 30511 1 369 . 2 2 6 6 ARG CG C 13 27.0767 . . 1 . . . . B 49 ARG CG . 30511 1 370 . 2 2 6 6 ARG CD C 13 43.1732 . . 1 . . . . B 49 ARG CD . 30511 1 371 . 2 2 6 6 ARG N N 15 120.1776 . . 1 . . . . B 49 ARG N . 30511 1 372 . 2 2 6 6 ARG NE N 15 84.7242 . . 1 . . . . B 49 ARG NE . 30511 1 373 . 2 2 7 7 LYS H H 1 8.3041 . . 1 . . . . B 50 LYS H . 30511 1 374 . 2 2 7 7 LYS HA H 1 4.1437 . . 1 . . . . B 50 LYS HA . 30511 1 375 . 2 2 7 7 LYS HB2 H 1 1.6018 . . 2 . . . . B 50 LYS HB2 . 30511 1 376 . 2 2 7 7 LYS HB3 H 1 1.545 . . 2 . . . . B 50 LYS HB3 . 30511 1 377 . 2 2 7 7 LYS HG2 H 1 1.2623 . . 2 . . . . B 50 LYS HG2 . 30511 1 378 . 2 2 7 7 LYS HG3 H 1 1.2298 . . 2 . . . . B 50 LYS HG3 . 30511 1 379 . 2 2 7 7 LYS HD2 H 1 1.5228 . . 2 . . . . B 50 LYS HD2 . 30511 1 380 . 2 2 7 7 LYS HD3 H 1 1.5029 . . 2 . . . . B 50 LYS HD3 . 30511 1 381 . 2 2 7 7 LYS HE2 H 1 2.8722 . . 2 . . . . B 50 LYS HE2 . 30511 1 382 . 2 2 7 7 LYS HE3 H 1 2.8295 . . 2 . . . . B 50 LYS HE3 . 30511 1 383 . 2 2 7 7 LYS HZ1 H 1 7.4648 . . 1 . . . . B 50 LYS HZ1 . 30511 1 384 . 2 2 7 7 LYS HZ2 H 1 7.4648 . . 1 . . . . B 50 LYS HZ2 . 30511 1 385 . 2 2 7 7 LYS HZ3 H 1 7.4648 . . 1 . . . . B 50 LYS HZ3 . 30511 1 386 . 2 2 7 7 LYS CA C 13 55.905 . . 1 . . . . B 50 LYS CA . 30511 1 387 . 2 2 7 7 LYS CB C 13 32.9099 . . 1 . . . . B 50 LYS CB . 30511 1 388 . 2 2 7 7 LYS CG C 13 24.5475 . . 1 . . . . B 50 LYS CG . 30511 1 389 . 2 2 7 7 LYS CD C 13 28.9999 . . 1 . . . . B 50 LYS CD . 30511 1 390 . 2 2 7 7 LYS CE C 13 41.8043 . . 1 . . . . B 50 LYS CE . 30511 1 391 . 2 2 7 7 LYS N N 15 123.5282 . . 1 . . . . B 50 LYS N . 30511 1 392 . 2 2 7 7 LYS NZ N 15 47.3444 . . 1 . . . . B 50 LYS NZ . 30511 1 393 . 2 2 8 8 LYS H H 1 8.248 . . 1 . . . . B 51 LYS H . 30511 1 394 . 2 2 8 8 LYS HA H 1 3.9599 . . 1 . . . . B 51 LYS HA . 30511 1 395 . 2 2 8 8 LYS HB2 H 1 1.5889 . . 2 . . . . B 51 LYS HB2 . 30511 1 396 . 2 2 8 8 LYS HB3 H 1 1.5525 . . 2 . . . . B 51 LYS HB3 . 30511 1 397 . 2 2 8 8 LYS HG2 H 1 1.177 . . 2 . . . . B 51 LYS HG2 . 30511 1 398 . 2 2 8 8 LYS HG3 H 1 1.1266 . . 2 . . . . B 51 LYS HG3 . 30511 1 399 . 2 2 8 8 LYS HD2 H 1 1.5242 . . 2 . . . . B 51 LYS HD2 . 30511 1 400 . 2 2 8 8 LYS HD3 H 1 1.4923 . . 2 . . . . B 51 LYS HD3 . 30511 1 401 . 2 2 8 8 LYS HE2 H 1 2.6666 . . 2 . . . . B 51 LYS HE2 . 30511 1 402 . 2 2 8 8 LYS HE3 H 1 2.5369 . . 2 . . . . B 51 LYS HE3 . 30511 1 403 . 2 2 8 8 LYS HZ1 H 1 7.5735 . . 1 . . . . B 51 LYS HZ1 . 30511 1 404 . 2 2 8 8 LYS HZ2 H 1 7.5735 . . 1 . . . . B 51 LYS HZ2 . 30511 1 405 . 2 2 8 8 LYS HZ3 H 1 7.5735 . . 1 . . . . B 51 LYS HZ3 . 30511 1 406 . 2 2 8 8 LYS CA C 13 56.0845 . . 1 . . . . B 51 LYS CA . 30511 1 407 . 2 2 8 8 LYS CB C 13 33.1599 . . 1 . . . . B 51 LYS CB . 30511 1 408 . 2 2 8 8 LYS CG C 13 24.3261 . . 1 . . . . B 51 LYS CG . 30511 1 409 . 2 2 8 8 LYS CD C 13 28.8473 . . 1 . . . . B 51 LYS CD . 30511 1 410 . 2 2 8 8 LYS CE C 13 41.8676 . . 1 . . . . B 51 LYS CE . 30511 1 411 . 2 2 8 8 LYS N N 15 125.4019 . . 1 . . . . B 51 LYS N . 30511 1 412 . 2 2 8 8 LYS NZ N 15 47.1983 . . 1 . . . . B 51 LYS NZ . 30511 1 413 . 2 2 9 9 ARG H H 1 8.2744 . . 1 . . . . B 52 ARG H . 30511 1 414 . 2 2 9 9 ARG HA H 1 4.0927 . . 1 . . . . B 52 ARG HA . 30511 1 415 . 2 2 9 9 ARG HB2 H 1 1.4539 . . 2 . . . . B 52 ARG HB2 . 30511 1 416 . 2 2 9 9 ARG HB3 H 1 1.3432 . . 2 . . . . B 52 ARG HB3 . 30511 1 417 . 2 2 9 9 ARG HG2 H 1 1.3442 . . 2 . . . . B 52 ARG HG2 . 30511 1 418 . 2 2 9 9 ARG HG3 H 1 1.2956 . . 2 . . . . B 52 ARG HG3 . 30511 1 419 . 2 2 9 9 ARG HD2 H 1 2.8315 . . 2 . . . . B 52 ARG HD2 . 30511 1 420 . 2 2 9 9 ARG HD3 H 1 2.7182 . . 2 . . . . B 52 ARG HD3 . 30511 1 421 . 2 2 9 9 ARG HE H 1 7.2176 . . 1 . . . . B 52 ARG HE . 30511 1 422 . 2 2 9 9 ARG CA C 13 56.0239 . . 1 . . . . B 52 ARG CA . 30511 1 423 . 2 2 9 9 ARG CB C 13 28.851 . . 1 . . . . B 52 ARG CB . 30511 1 424 . 2 2 9 9 ARG CG C 13 27.0916 . . 1 . . . . B 52 ARG CG . 30511 1 425 . 2 2 9 9 ARG CD C 13 41.7629 . . 1 . . . . B 52 ARG CD . 30511 1 426 . 2 2 9 9 ARG N N 15 125.4019 . . 1 . . . . B 52 ARG N . 30511 1 427 . 2 2 9 9 ARG NE N 15 82.5798 . . 1 . . . . B 52 ARG NE . 30511 1 428 . 2 2 10 10 ARG H H 1 8.0744 . . 1 . . . . B 53 ARG H . 30511 1 429 . 2 2 10 10 ARG HA H 1 4.2348 . . 1 . . . . B 53 ARG HA . 30511 1 430 . 2 2 10 10 ARG HB2 H 1 1.4357 . . 2 . . . . B 53 ARG HB2 . 30511 1 431 . 2 2 10 10 ARG HB3 H 1 1.3181 . . 2 . . . . B 53 ARG HB3 . 30511 1 432 . 2 2 10 10 ARG HG2 H 1 1.1818 . . 2 . . . . B 53 ARG HG2 . 30511 1 433 . 2 2 10 10 ARG HG3 H 1 1.1266 . . 2 . . . . B 53 ARG HG3 . 30511 1 434 . 2 2 10 10 ARG HD2 H 1 2.8133 . . 2 . . . . B 53 ARG HD2 . 30511 1 435 . 2 2 10 10 ARG HD3 H 1 2.6986 . . 2 . . . . B 53 ARG HD3 . 30511 1 436 . 2 2 10 10 ARG HE H 1 7.0667 . . 1 . . . . B 53 ARG HE . 30511 1 437 . 2 2 10 10 ARG CA C 13 54.4399 . . 1 . . . . B 53 ARG CA . 30511 1 438 . 2 2 10 10 ARG CB C 13 33.2594 . . 1 . . . . B 53 ARG CB . 30511 1 439 . 2 2 10 10 ARG CG C 13 27.3577 . . 1 . . . . B 53 ARG CG . 30511 1 440 . 2 2 10 10 ARG CD C 13 42.6299 . . 1 . . . . B 53 ARG CD . 30511 1 441 . 2 2 10 10 ARG N N 15 121.4119 . . 1 . . . . B 53 ARG N . 30511 1 442 . 2 2 10 10 ARG NE N 15 84.5636 . . 1 . . . . B 53 ARG NE . 30511 1 443 . 2 2 11 11 GLN H H 1 8.4384 . . 1 . . . . B 54 GLN H . 30511 1 444 . 2 2 11 11 GLN HA H 1 4.0262 . . 1 . . . . B 54 GLN HA . 30511 1 445 . 2 2 11 11 GLN HB2 H 1 1.4612 . . 2 . . . . B 54 GLN HB2 . 30511 1 446 . 2 2 11 11 GLN HB3 H 1 1.4671 . . 2 . . . . B 54 GLN HB3 . 30511 1 447 . 2 2 11 11 GLN HG2 H 1 1.5979 . . 2 . . . . B 54 GLN HG2 . 30511 1 448 . 2 2 11 11 GLN HG3 H 1 1.5773 . . 2 . . . . B 54 GLN HG3 . 30511 1 449 . 2 2 11 11 GLN HE21 H 1 7.9682 . . 2 . . . . B 54 GLN HE21 . 30511 1 450 . 2 2 11 11 GLN HE22 H 1 7.1228 . . 2 . . . . B 54 GLN HE22 . 30511 1 451 . 2 2 11 11 GLN CA C 13 56.1769 . . 1 . . . . B 54 GLN CA . 30511 1 452 . 2 2 11 11 GLN CB C 13 27.0521 . . 1 . . . . B 54 GLN CB . 30511 1 453 . 2 2 11 11 GLN CG C 13 30.2013 . . 1 . . . . B 54 GLN CG . 30511 1 454 . 2 2 11 11 GLN N N 15 124.247 . . 1 . . . . B 54 GLN N . 30511 1 455 . 2 2 11 11 GLN NE2 N 15 113.4009 . . 1 . . . . B 54 GLN NE2 . 30511 1 456 . 2 2 12 12 ARG H H 1 8.3692 . . 1 . . . . B 55 ARG H . 30511 1 457 . 2 2 12 12 ARG HA H 1 3.9927 . . 1 . . . . B 55 ARG HA . 30511 1 458 . 2 2 12 12 ARG HB2 H 1 1.4904 . . 2 . . . . B 55 ARG HB2 . 30511 1 459 . 2 2 12 12 ARG HB3 H 1 1.4671 . . 2 . . . . B 55 ARG HB3 . 30511 1 460 . 2 2 12 12 ARG HG2 H 1 1.3341 . . 2 . . . . B 55 ARG HG2 . 30511 1 461 . 2 2 12 12 ARG HG3 H 1 1.2408 . . 2 . . . . B 55 ARG HG3 . 30511 1 462 . 2 2 12 12 ARG HD2 H 1 3.0805 . . 2 . . . . B 55 ARG HD2 . 30511 1 463 . 2 2 12 12 ARG HD3 H 1 3.0547 . . 2 . . . . B 55 ARG HD3 . 30511 1 464 . 2 2 12 12 ARG HE H 1 7.2745 . . 1 . . . . B 55 ARG HE . 30511 1 465 . 2 2 12 12 ARG CA C 13 56.0827 . . 1 . . . . B 55 ARG CA . 30511 1 466 . 2 2 12 12 ARG CB C 13 33.268 . . 1 . . . . B 55 ARG CB . 30511 1 467 . 2 2 12 12 ARG CG C 13 24.4822 . . 1 . . . . B 55 ARG CG . 30511 1 468 . 2 2 12 12 ARG CD C 13 43.1006 . . 1 . . . . B 55 ARG CD . 30511 1 469 . 2 2 12 12 ARG N N 15 127.9644 . . 1 . . . . B 55 ARG N . 30511 1 470 . 2 2 12 12 ARG NE N 15 84.459 . . 1 . . . . B 55 ARG NE . 30511 1 471 . 2 2 13 13 ARG H H 1 8.3542 . . 1 . . . . B 56 ARG H . 30511 1 472 . 2 2 13 13 ARG HA H 1 3.3928 . . 1 . . . . B 56 ARG HA . 30511 1 473 . 2 2 13 13 ARG HB2 H 1 1.9401 . . 2 . . . . B 56 ARG HB2 . 30511 1 474 . 2 2 13 13 ARG HB3 H 1 1.843 . . 2 . . . . B 56 ARG HB3 . 30511 1 475 . 2 2 13 13 ARG HG2 H 1 1.7756 . . 2 . . . . B 56 ARG HG2 . 30511 1 476 . 2 2 13 13 ARG HG3 H 1 1.2234 . . 2 . . . . B 56 ARG HG3 . 30511 1 477 . 2 2 13 13 ARG HD2 H 1 3.081 . . 2 . . . . B 56 ARG HD2 . 30511 1 478 . 2 2 13 13 ARG HD3 H 1 3.0164 . . 2 . . . . B 56 ARG HD3 . 30511 1 479 . 2 2 13 13 ARG HE H 1 7.54 . . 1 . . . . B 56 ARG HE . 30511 1 480 . 2 2 13 13 ARG CA C 13 55.8693 . . 1 . . . . B 56 ARG CA . 30511 1 481 . 2 2 13 13 ARG CB C 13 33.3894 . . 1 . . . . B 56 ARG CB . 30511 1 482 . 2 2 13 13 ARG CG C 13 29.345 . . 1 . . . . B 56 ARG CG . 30511 1 483 . 2 2 13 13 ARG CD C 13 43.1131 . . 1 . . . . B 56 ARG CD . 30511 1 484 . 2 2 13 13 ARG N N 15 124.247 . . 1 . . . . B 56 ARG N . 30511 1 485 . 2 2 13 13 ARG NE N 15 84.5306 . . 1 . . . . B 56 ARG NE . 30511 1 486 . 2 2 14 14 ARG H H 1 8.3352 . . 1 . . . . B 57 ARG H . 30511 1 487 . 2 2 14 14 ARG HA H 1 4.0879 . . 1 . . . . B 57 ARG HA . 30511 1 488 . 2 2 14 14 ARG HB2 H 1 1.5965 . . 2 . . . . B 57 ARG HB2 . 30511 1 489 . 2 2 14 14 ARG HB3 H 1 1.5812 . . 2 . . . . B 57 ARG HB3 . 30511 1 490 . 2 2 14 14 ARG HG2 H 1 1.4561 . . 2 . . . . B 57 ARG HG2 . 30511 1 491 . 2 2 14 14 ARG HG3 H 1 1.3725 . . 2 . . . . B 57 ARG HG3 . 30511 1 492 . 2 2 14 14 ARG HD2 H 1 3.0302 . . 2 . . . . B 57 ARG HD2 . 30511 1 493 . 2 2 14 14 ARG HD3 H 1 2.9956 . . 2 . . . . B 57 ARG HD3 . 30511 1 494 . 2 2 14 14 ARG HE H 1 7.0678 . . 1 . . . . B 57 ARG HE . 30511 1 495 . 2 2 14 14 ARG CA C 13 55.9999 . . 1 . . . . B 57 ARG CA . 30511 1 496 . 2 2 14 14 ARG CB C 13 31.0747 . . 1 . . . . B 57 ARG CB . 30511 1 497 . 2 2 14 14 ARG CG C 13 26.3179 . . 1 . . . . B 57 ARG CG . 30511 1 498 . 2 2 14 14 ARG CD C 13 43.1685 . . 1 . . . . B 57 ARG CD . 30511 1 499 . 2 2 14 14 ARG N N 15 123.649 . . 1 . . . . B 57 ARG N . 30511 1 500 . 2 2 14 14 ARG NE N 15 84.7242 . . 1 . . . . B 57 ARG NE . 30511 1 501 . 2 2 15 15 ALA H H 1 8.3608 . . 1 . . . . B 58 ALA H . 30511 1 502 . 2 2 15 15 ALA HA H 1 4.484 . . 1 . . . . B 58 ALA HA . 30511 1 503 . 2 2 15 15 ALA CA C 13 52.3324 . . 1 . . . . B 58 ALA CA . 30511 1 504 . 2 2 15 15 ALA CB C 13 19.1727 . . 1 . . . . B 58 ALA CB . 30511 1 505 . 2 2 15 15 ALA N N 15 125.3769 . . 1 . . . . B 58 ALA N . 30511 1 506 . 2 2 16 16 HIS H H 1 8.4491 . . 1 . . . . B 59 HIS H . 30511 1 507 . 2 2 16 16 HIS HA H 1 4.5544 . . 1 . . . . B 59 HIS HA . 30511 1 508 . 2 2 16 16 HIS HB2 H 1 3.151 . . 2 . . . . B 59 HIS HB2 . 30511 1 509 . 2 2 16 16 HIS HB3 H 1 3.596 . . 2 . . . . B 59 HIS HB3 . 30511 1 510 . 2 2 16 16 HIS HD2 H 1 7.2482 . . 1 . . . . B 59 HIS HD2 . 30511 1 511 . 2 2 16 16 HIS HE1 H 1 8.1319 . . 1 . . . . B 59 HIS HE1 . 30511 1 512 . 2 2 17 17 GLN H H 1 8.172 . . 1 . . . . B 60 GLN H . 30511 1 513 . 2 2 17 17 GLN HA H 1 4.0428 . . 1 . . . . B 60 GLN HA . 30511 1 514 . 2 2 17 17 GLN HB2 H 1 2.0045 . . 2 . . . . B 60 GLN HB2 . 30511 1 515 . 2 2 17 17 GLN HB3 H 1 1.7955 . . 2 . . . . B 60 GLN HB3 . 30511 1 516 . 2 2 17 17 GLN HG2 H 1 2.1725 . . 2 . . . . B 60 GLN HG2 . 30511 1 517 . 2 2 17 17 GLN HG3 H 1 2.2257 . . 2 . . . . B 60 GLN HG3 . 30511 1 stop_ save_