data_30049 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30049 _Entry.Title ; Excited state (Bound-like) sampled during RDC restrained Replica-averaged Metadynamics (RAM) simulations of the HIV-1 TAR complexed with cyclic peptide mimetic of Tat ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-03-29 _Entry.Accession_date 2016-03-29 _Entry.Last_release_date 2016-06-06 _Entry.Original_release_date 2016-06-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Borkar A. N. . . 30049 2 M. Bardaro M. F. . . 30049 3 G. Varani G. . . . 30049 4 M. Vendrucolo M. . . . 30049 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'RAM simulations' . 30049 'Residual dipolar couplings' . 30049 'TAR:Tat complex' . 30049 'excited state' . 30049 'viral protein' . 30049 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 30049 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 162 30049 '1H chemical shifts' 389 30049 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-11-15 2016-03-29 update BMRB 'update entry citation' 30049 1 . . 2016-06-06 2016-03-29 original author 'original release' 30049 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30046 'Ground state: HIV-1 TAR complexed with cyclic peptide mimetic of Tat' 30049 BMRB 30051 'Intermediate state lying on the pathway of release of Tat from HIV-1 TAR' 30049 PDB 5J1O 'BMRB Entry Tracking System' 30049 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30049 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 7286828 _Citation.Full_citation . _Citation.Title ; Structure of a low-population binding intermediate in protein-RNA recognition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 113 _Citation.Journal_issue 26 _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 7171 _Citation.Page_last 7176 _Citation.Year 2016 _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 A. Borkar A. N. . . 30049 1 2 M. Bardaro M. F. . . 30049 1 3 C. Camilloni C. . . . 30049 1 4 F. Aprile F. A. . . 30049 1 5 G. Varani G. . . . 30049 1 6 M. Vendrucolo M. . . . 30049 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30049 _Assembly.ID 1 _Assembly.Name 'Cyclic peptide mimetic of 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 . . . . . . 30049 1 2 entity_2 2 $entity_2 B . yes . . . . . . 30049 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30049 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cyclic peptide mimetic of Tat' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RVRTRKGRRIRIXP ; _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 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 1768.189 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ARG . 30049 1 2 2 VAL . 30049 1 3 3 ARG . 30049 1 4 4 THR . 30049 1 5 5 ARG . 30049 1 6 6 LYS . 30049 1 7 7 GLY . 30049 1 8 8 ARG . 30049 1 9 9 ARG . 30049 1 10 10 ILE . 30049 1 11 11 ARG . 30049 1 12 12 ILE . 30049 1 13 13 DPR . 30049 1 14 14 PRO . 30049 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 . ARG 1 1 30049 1 . VAL 2 2 30049 1 . ARG 3 3 30049 1 . THR 4 4 30049 1 . ARG 5 5 30049 1 . LYS 6 6 30049 1 . GLY 7 7 30049 1 . ARG 8 8 30049 1 . ARG 9 9 30049 1 . ILE 10 10 30049 1 . ARG 11 11 30049 1 . ILE 12 12 30049 1 . DPR 13 13 30049 1 . PRO 14 14 30049 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30049 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'Apical region (29mer) of the HIV-1 TAR RNA element' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCAGAUCUGAGCCUGGGAG CUCUCUGCC ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9307.555 _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 15 G . 30049 2 2 16 G . 30049 2 3 17 C . 30049 2 4 18 A . 30049 2 5 19 G . 30049 2 6 20 A . 30049 2 7 21 U . 30049 2 8 22 C . 30049 2 9 23 U . 30049 2 10 24 G . 30049 2 11 25 A . 30049 2 12 26 G . 30049 2 13 27 C . 30049 2 14 28 C . 30049 2 15 29 U . 30049 2 16 30 G . 30049 2 17 31 G . 30049 2 18 32 G . 30049 2 19 33 A . 30049 2 20 34 G . 30049 2 21 35 C . 30049 2 22 36 U . 30049 2 23 37 C . 30049 2 24 38 U . 30049 2 25 39 C . 30049 2 26 40 U . 30049 2 27 41 G . 30049 2 28 42 C . 30049 2 29 43 C . 30049 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 . G 1 1 30049 2 . G 2 2 30049 2 . C 3 3 30049 2 . A 4 4 30049 2 . G 5 5 30049 2 . A 6 6 30049 2 . U 7 7 30049 2 . C 8 8 30049 2 . U 9 9 30049 2 . G 10 10 30049 2 . A 11 11 30049 2 . G 12 12 30049 2 . C 13 13 30049 2 . C 14 14 30049 2 . U 15 15 30049 2 . G 16 16 30049 2 . G 17 17 30049 2 . G 18 18 30049 2 . A 19 19 30049 2 . G 20 20 30049 2 . C 21 21 30049 2 . U 22 22 30049 2 . C 23 23 30049 2 . U 24 24 30049 2 . C 25 25 30049 2 . U 26 26 30049 2 . G 27 27 30049 2 . C 28 28 30049 2 . C 29 29 30049 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 30049 _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 'no natural source' . 'Human immunodeficiency virus 1' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 30049 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 30049 _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' . . . . . . . . . . . . . . . . 30049 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 30049 _Chem_comp.ID DPR _Chem_comp.Provenance PDB _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPR _Chem_comp.PDB_code DPR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code DPR _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/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 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _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 C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 30049 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30049 DPR InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 30049 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30049 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30049 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30049 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30049 DPR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30049 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30049 DPR 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 N N N N . N . . N 0 . . . 1 no no . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 30049 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30049 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30049 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30049 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30049 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30049 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30049 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 30049 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30049 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30049 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30049 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30049 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30049 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30049 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30049 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30049 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30049 DPR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 30049 DPR 2 . SING N CD no N 2 . 30049 DPR 3 . SING N H no N 3 . 30049 DPR 4 . SING CA CB no N 4 . 30049 DPR 5 . SING CA C no N 5 . 30049 DPR 6 . SING CA HA no N 6 . 30049 DPR 7 . SING CB CG no N 7 . 30049 DPR 8 . SING CB HB2 no N 8 . 30049 DPR 9 . SING CB HB3 no N 9 . 30049 DPR 10 . SING CG CD no N 10 . 30049 DPR 11 . SING CG HG2 no N 11 . 30049 DPR 12 . SING CG HG3 no N 12 . 30049 DPR 13 . SING CD HD2 no N 13 . 30049 DPR 14 . SING CD HD3 no N 14 . 30049 DPR 15 . DOUB C O no N 15 . 30049 DPR 16 . SING C OXT no N 16 . 30049 DPR 17 . SING OXT HXT no N 17 . 30049 DPR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30049 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 uM [U-99% 13C; U-99% 15N] RNA and peptide, 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 'RNA and peptide' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 2 . . uM . . . . 30049 1 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 30049 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30049 _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' 150 . mM 30049 1 pH 6.6 . pH 30049 1 pressure 1 . atm 30049 1 temperature 298 . K 30049 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30049 _Software.ID 1 _Software.Name 'Gromacs and Plumed' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Vendruscolo, Camilloni and Borkar' . . 30049 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30049 1 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 30049 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 30049 _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 Varian INOVA . 800 . . . 30049 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 30049 _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 RDC no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30049 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 30049 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30049 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 30049 _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 RDC . . . 30049 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 30049 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ARG H H 1 7.87 0.02 . 1 . . . A 1 ARG H . 30049 1 2 . 1 1 1 1 ARG HA H 1 4.51 0.02 . 1 . . . A 1 ARG HA . 30049 1 3 . 1 1 1 1 ARG HB2 H 1 1.96 0.02 . 1 . . . A 1 ARG HB2 . 30049 1 4 . 1 1 1 1 ARG HG2 H 1 1.61 0.02 . 1 . . . A 1 ARG HG2 . 30049 1 5 . 1 1 1 1 ARG HG3 H 1 1.72 0.02 . 1 . . . A 1 ARG HG3 . 30049 1 6 . 1 1 1 1 ARG HD2 H 1 3.16 0.02 . 1 . . . A 1 ARG HD2 . 30049 1 7 . 1 1 1 1 ARG HD3 H 1 3.43 0.02 . 1 . . . A 1 ARG HD3 . 30049 1 8 . 1 1 1 1 ARG HE H 1 7.34 0.02 . 1 . . . A 1 ARG HE . 30049 1 9 . 1 1 1 1 ARG HH11 H 1 6.84 0.02 . 1 . . . A 1 ARG HH11 . 30049 1 10 . 1 1 1 1 ARG HH12 H 1 6.84 0.02 . 1 . . . A 1 ARG HH12 . 30049 1 11 . 1 1 1 1 ARG HH21 H 1 7.18 0.02 . 1 . . . A 1 ARG HH21 . 30049 1 12 . 1 1 1 1 ARG HH22 H 1 7.18 0.02 . 1 . . . A 1 ARG HH22 . 30049 1 13 . 1 1 2 2 VAL H H 1 8.67 0.02 . 1 . . . A 2 VAL H . 30049 1 14 . 1 1 2 2 VAL HA H 1 4.99 0.02 . 1 . . . A 2 VAL HA . 30049 1 15 . 1 1 2 2 VAL HB H 1 1.93 0.02 . 1 . . . A 2 VAL HB . 30049 1 16 . 1 1 2 2 VAL HG11 H 1 0.87 0.02 . 1 . . . A 2 VAL HG11 . 30049 1 17 . 1 1 2 2 VAL HG12 H 1 0.87 0.02 . 1 . . . A 2 VAL HG12 . 30049 1 18 . 1 1 2 2 VAL HG13 H 1 0.87 0.02 . 1 . . . A 2 VAL HG13 . 30049 1 19 . 1 1 3 3 ARG H H 1 8.82 0.02 . 1 . . . A 3 ARG H . 30049 1 20 . 1 1 3 3 ARG HA H 1 4.90 0.02 . 1 . . . A 3 ARG HA . 30049 1 21 . 1 1 3 3 ARG HB2 H 1 2.04 0.02 . 1 . . . A 3 ARG HB2 . 30049 1 22 . 1 1 3 3 ARG HB3 H 1 1.76 0.02 . 1 . . . A 3 ARG HB3 . 30049 1 23 . 1 1 3 3 ARG HG2 H 1 1.52 0.02 . 1 . . . A 3 ARG HG2 . 30049 1 24 . 1 1 3 3 ARG HG3 H 1 1.34 0.02 . 1 . . . A 3 ARG HG3 . 30049 1 25 . 1 1 3 3 ARG HD2 H 1 2.94 0.02 . 1 . . . A 3 ARG HD2 . 30049 1 26 . 1 1 3 3 ARG HD3 H 1 2.77 0.02 . 1 . . . A 3 ARG HD3 . 30049 1 27 . 1 1 3 3 ARG HE H 1 7.57 0.02 . 1 . . . A 3 ARG HE . 30049 1 28 . 1 1 3 3 ARG HH11 H 1 6.70 0.02 . 1 . . . A 3 ARG HH11 . 30049 1 29 . 1 1 3 3 ARG HH12 H 1 6.70 0.02 . 1 . . . A 3 ARG HH12 . 30049 1 30 . 1 1 4 4 THR H H 1 8.14 0.02 . 1 . . . A 4 THR H . 30049 1 31 . 1 1 4 4 THR HA H 1 5.14 0.02 . 1 . . . A 4 THR HA . 30049 1 32 . 1 1 4 4 THR HB H 1 4.01 0.02 . 1 . . . A 4 THR HB . 30049 1 33 . 1 1 4 4 THR HG21 H 1 1.11 0.02 . 1 . . . A 4 THR HG21 . 30049 1 34 . 1 1 4 4 THR HG22 H 1 1.11 0.02 . 1 . . . A 4 THR HG22 . 30049 1 35 . 1 1 4 4 THR HG23 H 1 1.11 0.02 . 1 . . . A 4 THR HG23 . 30049 1 36 . 1 1 5 5 ARG H H 1 9.13 0.02 . 1 . . . A 5 ARG H . 30049 1 37 . 1 1 5 5 ARG HA H 1 4.35 0.02 . 1 . . . A 5 ARG HA . 30049 1 38 . 1 1 5 5 ARG HB2 H 1 1.88 0.02 . 1 . . . A 5 ARG HB2 . 30049 1 39 . 1 1 5 5 ARG HB3 H 1 1.76 0.02 . 1 . . . A 5 ARG HB3 . 30049 1 40 . 1 1 5 5 ARG HG2 H 1 1.34 0.02 . 1 . . . A 5 ARG HG2 . 30049 1 41 . 1 1 5 5 ARG HG3 H 1 1.27 0.02 . 1 . . . A 5 ARG HG3 . 30049 1 42 . 1 1 5 5 ARG HD2 H 1 2.56 0.02 . 1 . . . A 5 ARG HD2 . 30049 1 43 . 1 1 5 5 ARG HD3 H 1 2.97 0.02 . 1 . . . A 5 ARG HD3 . 30049 1 44 . 1 1 5 5 ARG HH11 H 1 7.24 0.02 . 1 . . . A 5 ARG HH11 . 30049 1 45 . 1 1 5 5 ARG HH12 H 1 7.24 0.02 . 1 . . . A 5 ARG HH12 . 30049 1 46 . 1 1 5 5 ARG HH21 H 1 6.74 0.02 . 1 . . . A 5 ARG HH21 . 30049 1 47 . 1 1 5 5 ARG HH22 H 1 6.74 0.02 . 1 . . . A 5 ARG HH22 . 30049 1 48 . 1 1 6 6 LYS H H 1 9.65 0.02 . 1 . . . A 6 LYS H . 30049 1 49 . 1 1 6 6 LYS HA H 1 3.81 0.02 . 1 . . . A 6 LYS HA . 30049 1 50 . 1 1 6 6 LYS HB2 H 1 1.88 0.02 . 1 . . . A 6 LYS HB2 . 30049 1 51 . 1 1 6 6 LYS HG2 H 1 1.33 0.02 . 1 . . . A 6 LYS HG2 . 30049 1 52 . 1 1 6 6 LYS HG3 H 1 1.40 0.02 . 1 . . . A 6 LYS HG3 . 30049 1 53 . 1 1 6 6 LYS HD2 H 1 1.73 0.02 . 1 . . . A 6 LYS HD2 . 30049 1 54 . 1 1 6 6 LYS HD3 H 1 1.63 0.02 . 1 . . . A 6 LYS HD3 . 30049 1 55 . 1 1 6 6 LYS HE2 H 1 3.06 0.02 . 1 . . . A 6 LYS HE2 . 30049 1 56 . 1 1 6 6 LYS HE3 H 1 3.30 0.02 . 1 . . . A 6 LYS HE3 . 30049 1 57 . 1 1 6 6 LYS HZ1 H 1 7.23 0.02 . 1 . . . A 6 LYS HZ1 . 30049 1 58 . 1 1 6 6 LYS HZ2 H 1 7.23 0.02 . 1 . . . A 6 LYS HZ2 . 30049 1 59 . 1 1 6 6 LYS HZ3 H 1 7.23 0.02 . 1 . . . A 6 LYS HZ3 . 30049 1 60 . 1 1 7 7 GLY H H 1 7.93 0.02 . 1 . . . A 7 GLY H . 30049 1 61 . 1 1 7 7 GLY HA2 H 1 4.22 0.02 . 1 . . . A 7 GLY HA2 . 30049 1 62 . 1 1 7 7 GLY HA3 H 1 3.61 0.02 . 1 . . . A 7 GLY HA3 . 30049 1 63 . 1 1 8 8 ARG H H 1 8.93 0.02 . 1 . . . A 8 ARG H . 30049 1 64 . 1 1 8 8 ARG HA H 1 4.66 0.02 . 1 . . . A 8 ARG HA . 30049 1 65 . 1 1 8 8 ARG HB2 H 1 1.85 0.02 . 1 . . . A 8 ARG HB2 . 30049 1 66 . 1 1 8 8 ARG HB3 H 1 1.95 0.02 . 1 . . . A 8 ARG HB3 . 30049 1 67 . 1 1 8 8 ARG HG2 H 1 1.66 0.02 . 1 . . . A 8 ARG HG2 . 30049 1 68 . 1 1 8 8 ARG HG3 H 1 1.73 0.02 . 1 . . . A 8 ARG HG3 . 30049 1 69 . 1 1 8 8 ARG HD2 H 1 3.12 0.02 . 1 . . . A 8 ARG HD2 . 30049 1 70 . 1 1 8 8 ARG HD3 H 1 2.97 0.02 . 1 . . . A 8 ARG HD3 . 30049 1 71 . 1 1 8 8 ARG HE H 1 7.92 0.02 . 1 . . . A 8 ARG HE . 30049 1 72 . 1 1 8 8 ARG HH11 H 1 7.26 0.02 . 1 . . . A 8 ARG HH11 . 30049 1 73 . 1 1 8 8 ARG HH12 H 1 7.26 0.02 . 1 . . . A 8 ARG HH12 . 30049 1 74 . 1 1 8 8 ARG HH21 H 1 7.99 0.02 . 1 . . . A 8 ARG HH21 . 30049 1 75 . 1 1 9 9 ARG H H 1 8.83 0.02 . 1 . . . A 9 ARG H . 30049 1 76 . 1 1 9 9 ARG HA H 1 4.73 0.02 . 1 . . . A 9 ARG HA . 30049 1 77 . 1 1 9 9 ARG HB2 H 1 1.73 0.02 . 1 . . . A 9 ARG HB2 . 30049 1 78 . 1 1 9 9 ARG HB3 H 1 1.84 0.02 . 1 . . . A 9 ARG HB3 . 30049 1 79 . 1 1 9 9 ARG HG2 H 1 1.57 0.02 . 1 . . . A 9 ARG HG2 . 30049 1 80 . 1 1 9 9 ARG HG3 H 1 1.72 0.02 . 1 . . . A 9 ARG HG3 . 30049 1 81 . 1 1 9 9 ARG HD2 H 1 2.96 0.02 . 1 . . . A 9 ARG HD2 . 30049 1 82 . 1 1 9 9 ARG HD3 H 1 3.18 0.02 . 1 . . . A 9 ARG HD3 . 30049 1 83 . 1 1 9 9 ARG HE H 1 7.35 0.02 . 1 . . . A 9 ARG HE . 30049 1 84 . 1 1 9 9 ARG HH11 H 1 7.01 0.02 . 1 . . . A 9 ARG HH11 . 30049 1 85 . 1 1 9 9 ARG HH12 H 1 7.01 0.02 . 1 . . . A 9 ARG HH12 . 30049 1 86 . 1 1 9 9 ARG HH21 H 1 6.61 0.02 . 1 . . . A 9 ARG HH21 . 30049 1 87 . 1 1 9 9 ARG HH22 H 1 6.61 0.02 . 1 . . . A 9 ARG HH22 . 30049 1 88 . 1 1 10 10 ILE H H 1 8.98 0.02 . 1 . . . A 10 ILE H . 30049 1 89 . 1 1 10 10 ILE HA H 1 4.57 0.02 . 1 . . . A 10 ILE HA . 30049 1 90 . 1 1 10 10 ILE HB H 1 1.77 0.02 . 1 . . . A 10 ILE HB . 30049 1 91 . 1 1 10 10 ILE HG12 H 1 1.00 0.02 . 1 . . . A 10 ILE HG12 . 30049 1 92 . 1 1 10 10 ILE HG13 H 1 1.26 0.02 . 1 . . . A 10 ILE HG13 . 30049 1 93 . 1 1 10 10 ILE HG21 H 1 0.85 0.02 . 1 . . . A 10 ILE HG21 . 30049 1 94 . 1 1 10 10 ILE HG22 H 1 0.85 0.02 . 1 . . . A 10 ILE HG22 . 30049 1 95 . 1 1 10 10 ILE HG23 H 1 0.85 0.02 . 1 . . . A 10 ILE HG23 . 30049 1 96 . 1 1 10 10 ILE HD11 H 1 0.78 0.02 . 1 . . . A 10 ILE HD11 . 30049 1 97 . 1 1 10 10 ILE HD12 H 1 0.78 0.02 . 1 . . . A 10 ILE HD12 . 30049 1 98 . 1 1 10 10 ILE HD13 H 1 0.78 0.02 . 1 . . . A 10 ILE HD13 . 30049 1 99 . 1 1 11 11 ARG H H 1 8.82 0.02 . 1 . . . A 11 ARG H . 30049 1 100 . 1 1 11 11 ARG HA H 1 5.02 0.02 . 1 . . . A 11 ARG HA . 30049 1 101 . 1 1 11 11 ARG HB2 H 1 1.85 0.02 . 1 . . . A 11 ARG HB2 . 30049 1 102 . 1 1 11 11 ARG HB3 H 1 1.75 0.02 . 1 . . . A 11 ARG HB3 . 30049 1 103 . 1 1 11 11 ARG HG2 H 1 1.62 0.02 . 1 . . . A 11 ARG HG2 . 30049 1 104 . 1 1 11 11 ARG HG3 H 1 1.47 0.02 . 1 . . . A 11 ARG HG3 . 30049 1 105 . 1 1 11 11 ARG HD2 H 1 2.96 0.02 . 1 . . . A 11 ARG HD2 . 30049 1 106 . 1 1 11 11 ARG HD3 H 1 2.90 0.02 . 1 . . . A 11 ARG HD3 . 30049 1 107 . 1 1 11 11 ARG HE H 1 7.21 0.02 . 1 . . . A 11 ARG HE . 30049 1 108 . 1 1 11 11 ARG HH11 H 1 6.85 0.02 . 1 . . . A 11 ARG HH11 . 30049 1 109 . 1 1 11 11 ARG HH12 H 1 6.85 0.02 . 1 . . . A 11 ARG HH12 . 30049 1 110 . 1 1 11 11 ARG HH21 H 1 6.47 0.02 . 1 . . . A 11 ARG HH21 . 30049 1 111 . 1 1 11 11 ARG HH22 H 1 6.47 0.02 . 1 . . . A 11 ARG HH22 . 30049 1 112 . 1 1 12 12 ILE H H 1 8.82 0.02 . 1 . . . A 12 ILE H . 30049 1 113 . 1 1 12 12 ILE HA H 1 4.57 0.02 . 1 . . . A 12 ILE HA . 30049 1 114 . 1 1 12 12 ILE HB H 1 1.79 0.02 . 1 . . . A 12 ILE HB . 30049 1 115 . 1 1 12 12 ILE HG12 H 1 1.13 0.02 . 1 . . . A 12 ILE HG12 . 30049 1 116 . 1 1 12 12 ILE HG13 H 1 1.33 0.02 . 1 . . . A 12 ILE HG13 . 30049 1 117 . 1 1 12 12 ILE HG21 H 1 0.91 0.02 . 1 . . . A 12 ILE HG21 . 30049 1 118 . 1 1 12 12 ILE HG22 H 1 0.91 0.02 . 1 . . . A 12 ILE HG22 . 30049 1 119 . 1 1 12 12 ILE HG23 H 1 0.91 0.02 . 1 . . . A 12 ILE HG23 . 30049 1 120 . 1 1 12 12 ILE HD11 H 1 0.77 0.02 . 1 . . . A 12 ILE HD11 . 30049 1 121 . 1 1 12 12 ILE HD12 H 1 0.77 0.02 . 1 . . . A 12 ILE HD12 . 30049 1 122 . 1 1 12 12 ILE HD13 H 1 0.77 0.02 . 1 . . . A 12 ILE HD13 . 30049 1 123 . 1 1 13 13 DPR HA H 1 4.58 0.02 . 1 . . . A 13 DPR HA . 30049 1 124 . 1 1 13 13 DPR HB2 H 1 1.97 0.02 . 1 . . . A 13 DPR HB2 . 30049 1 125 . 1 1 13 13 DPR HB3 H 1 2.37 0.02 . 1 . . . A 13 DPR HB3 . 30049 1 126 . 1 1 13 13 DPR HD2 H 1 3.49 0.02 . 1 . . . A 13 DPR HD2 . 30049 1 127 . 1 1 13 13 DPR HD3 H 1 3.95 0.02 . 1 . . . A 13 DPR HD3 . 30049 1 128 . 1 1 13 13 DPR HG2 H 1 2.20 0.02 . 1 . . . A 13 DPR HG2 . 30049 1 129 . 1 1 13 13 DPR HG3 H 1 2.10 0.02 . 1 . . . A 13 DPR HG3 . 30049 1 130 . 1 1 14 14 PRO HA H 1 4.51 0.02 . 1 . . . A 14 PRO HA . 30049 1 131 . 1 1 14 14 PRO HB2 H 1 2.18 0.02 . 1 . . . A 14 PRO HB2 . 30049 1 132 . 1 1 14 14 PRO HB3 H 1 2.33 0.02 . 1 . . . A 14 PRO HB3 . 30049 1 133 . 1 1 14 14 PRO HG2 H 1 2.06 0.02 . 1 . . . A 14 PRO HG2 . 30049 1 134 . 1 1 14 14 PRO HG3 H 1 1.96 0.02 . 1 . . . A 14 PRO HG3 . 30049 1 135 . 1 1 14 14 PRO HD2 H 1 3.82 0.02 . 1 . . . A 14 PRO HD2 . 30049 1 136 . 1 1 14 14 PRO HD3 H 1 4.09 0.02 . 1 . . . A 14 PRO HD3 . 30049 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 30049 _Assigned_chem_shift_list.ID 2 _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 RDC . . . 30049 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 30049 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 G H1 H 1 12.94 0.02 . 1 . . . B 15 G H1 . 30049 2 2 . 2 2 1 1 G H1' H 1 5.89 0.02 . 1 . . . B 15 G H1' . 30049 2 3 . 2 2 1 1 G H2' H 1 5.02 0.02 . 1 . . . B 15 G H2' . 30049 2 4 . 2 2 1 1 G H3' H 1 4.83 0.02 . 1 . . . B 15 G H3' . 30049 2 5 . 2 2 1 1 G H4' H 1 4.63 0.02 . 1 . . . B 15 G H4' . 30049 2 6 . 2 2 1 1 G H5' H 1 4.55 0.02 . 1 . . . B 15 G H5' . 30049 2 7 . 2 2 1 1 G H5'' H 1 4.38 0.02 . 1 . . . B 15 G H5'' . 30049 2 8 . 2 2 1 1 G H8 H 1 8.26 0.02 . 1 . . . B 15 G H8 . 30049 2 9 . 2 2 1 1 G C1' C 13 92.00 0.02 . 1 . . . B 15 G C1' . 30049 2 10 . 2 2 1 1 G C2' C 13 99.40 0.02 . 1 . . . B 15 G C2' . 30049 2 11 . 2 2 1 1 G C4' C 13 91.00 0.02 . 1 . . . B 15 G C4' . 30049 2 12 . 2 2 1 1 G C5' C 13 107.80 0.02 . 1 . . . B 15 G C5' . 30049 2 13 . 2 2 1 1 G C8 C 13 92.40 0.02 . 1 . . . B 15 G C8 . 30049 2 14 . 2 2 2 2 G H1 H 1 13.44 0.02 . 1 . . . B 16 G H1 . 30049 2 15 . 2 2 2 2 G H1' H 1 5.99 0.02 . 1 . . . B 16 G H1' . 30049 2 16 . 2 2 2 2 G H2' H 1 4.63 0.02 . 1 . . . B 16 G H2' . 30049 2 17 . 2 2 2 2 G H3' H 1 4.67 0.02 . 1 . . . B 16 G H3' . 30049 2 18 . 2 2 2 2 G H4' H 1 4.61 0.02 . 1 . . . B 16 G H4' . 30049 2 19 . 2 2 2 2 G H5' H 1 4.62 0.02 . 1 . . . B 16 G H5' . 30049 2 20 . 2 2 2 2 G H5'' H 1 4.32 0.02 . 1 . . . B 16 G H5'' . 30049 2 21 . 2 2 2 2 G H8 H 1 7.71 0.02 . 1 . . . B 16 G H8 . 30049 2 22 . 2 2 2 2 G H21 H 1 8.51 0.02 . 1 . . . B 16 G H21 . 30049 2 23 . 2 2 2 2 G H22 H 1 6.13 0.02 . 1 . . . B 16 G H22 . 30049 2 24 . 2 2 2 2 G C1' C 13 93.00 0.02 . 1 . . . B 16 G C1' . 30049 2 25 . 2 2 2 2 G C2' C 13 98.70 0.02 . 1 . . . B 16 G C2' . 30049 2 26 . 2 2 2 2 G C3' C 13 101.70 0.02 . 1 . . . B 16 G C3' . 30049 2 27 . 2 2 2 2 G C4' C 13 91.80 0.02 . 1 . . . B 16 G C4' . 30049 2 28 . 2 2 2 2 G C8 C 13 89.80 0.02 . 1 . . . B 16 G C8 . 30049 2 29 . 2 2 3 3 C H1' H 1 5.60 0.02 . 1 . . . B 17 C H1' . 30049 2 30 . 2 2 3 3 C H2' H 1 4.66 0.02 . 1 . . . B 17 C H2' . 30049 2 31 . 2 2 3 3 C H3' H 1 4.60 0.02 . 1 . . . B 17 C H3' . 30049 2 32 . 2 2 3 3 C H4' H 1 4.51 0.02 . 1 . . . B 17 C H4' . 30049 2 33 . 2 2 3 3 C H5 H 1 5.34 0.02 . 1 . . . B 17 C H5 . 30049 2 34 . 2 2 3 3 C H5' H 1 4.62 0.02 . 1 . . . B 17 C H5' . 30049 2 35 . 2 2 3 3 C H5'' H 1 4.18 0.02 . 1 . . . B 17 C H5'' . 30049 2 36 . 2 2 3 3 C H6 H 1 7.71 0.02 . 1 . . . B 17 C H6 . 30049 2 37 . 2 2 3 3 C H41 H 1 8.51 0.02 . 1 . . . B 17 C H41 . 30049 2 38 . 2 2 3 3 C H42 H 1 6.98 0.02 . 1 . . . B 17 C H42 . 30049 2 39 . 2 2 3 3 C C1' C 13 93.80 0.02 . 1 . . . B 17 C C1' . 30049 2 40 . 2 2 3 3 C C3' C 13 102.20 0.02 . 1 . . . B 17 C C3' . 30049 2 41 . 2 2 3 3 C C4' C 13 92.40 0.02 . 1 . . . B 17 C C4' . 30049 2 42 . 2 2 3 3 C C5 C 13 97.50 0.02 . 1 . . . B 17 C C5 . 30049 2 43 . 2 2 3 3 C C6 C 13 93.60 0.02 . 1 . . . B 17 C C6 . 30049 2 44 . 2 2 4 4 A H1' H 1 6.05 0.02 . 1 . . . B 18 A H1' . 30049 2 45 . 2 2 4 4 A H2 H 1 7.05 0.02 . 1 . . . B 18 A H2 . 30049 2 46 . 2 2 4 4 A H2' H 1 4.78 0.02 . 1 . . . B 18 A H2' . 30049 2 47 . 2 2 4 4 A H3' H 1 4.75 0.02 . 1 . . . B 18 A H3' . 30049 2 48 . 2 2 4 4 A H4' H 1 4.48 0.02 . 1 . . . B 18 A H4' . 30049 2 49 . 2 2 4 4 A H5' H 1 4.58 0.02 . 1 . . . B 18 A H5' . 30049 2 50 . 2 2 4 4 A H5'' H 1 4.18 0.02 . 1 . . . B 18 A H5'' . 30049 2 51 . 2 2 4 4 A H8 H 1 7.98 0.02 . 1 . . . B 18 A H8 . 30049 2 52 . 2 2 4 4 A H61 H 1 7.78 0.02 . 1 . . . B 18 A H61 . 30049 2 53 . 2 2 4 4 A H62 H 1 6.36 0.02 . 1 . . . B 18 A H62 . 30049 2 54 . 2 2 4 4 A C1' C 13 92.80 0.02 . 1 . . . B 18 A C1' . 30049 2 55 . 2 2 4 4 A C2 C 13 105.30 0.02 . 1 . . . B 18 A C2 . 30049 2 56 . 2 2 4 4 A C2' C 13 98.80 0.02 . 1 . . . B 18 A C2' . 30049 2 57 . 2 2 4 4 A C3' C 13 101.40 0.02 . 1 . . . B 18 A C3' . 30049 2 58 . 2 2 4 4 A C4' C 13 92.40 0.02 . 1 . . . B 18 A C4' . 30049 2 59 . 2 2 4 4 A C5' C 13 109.20 0.02 . 1 . . . B 18 A C5' . 30049 2 60 . 2 2 4 4 A C8 C 13 92.30 0.02 . 1 . . . B 18 A C8 . 30049 2 61 . 2 2 5 5 G H1 H 1 12.67 0.02 . 1 . . . B 19 G H1 . 30049 2 62 . 2 2 5 5 G H1' H 1 5.55 0.02 . 1 . . . B 19 G H1' . 30049 2 63 . 2 2 5 5 G H2' H 1 4.48 0.02 . 1 . . . B 19 G H2' . 30049 2 64 . 2 2 5 5 G H3' H 1 4.32 0.02 . 1 . . . B 19 G H3' . 30049 2 65 . 2 2 5 5 G H4' H 1 4.55 0.02 . 1 . . . B 19 G H4' . 30049 2 66 . 2 2 5 5 G H5' H 1 4.47 0.02 . 1 . . . B 19 G H5' . 30049 2 67 . 2 2 5 5 G H5'' H 1 4.18 0.02 . 1 . . . B 19 G H5'' . 30049 2 68 . 2 2 5 5 G H8 H 1 6.95 0.02 . 1 . . . B 19 G H8 . 30049 2 69 . 2 2 5 5 G H21 H 1 8.01 0.02 . 1 . . . B 19 G H21 . 30049 2 70 . 2 2 5 5 G C1' C 13 92.70 0.02 . 1 . . . B 19 G C1' . 30049 2 71 . 2 2 5 5 G C2' C 13 92.20 0.02 . 1 . . . B 19 G C2' . 30049 2 72 . 2 2 5 5 G C3' C 13 101.40 0.02 . 1 . . . B 19 G C3' . 30049 2 73 . 2 2 5 5 G C4' C 13 92.20 0.02 . 1 . . . B 19 G C4' . 30049 2 74 . 2 2 5 5 G C5' C 13 108.20 0.02 . 1 . . . B 19 G C5' . 30049 2 75 . 2 2 5 5 G C8 C 13 88.40 0.02 . 1 . . . B 19 G C8 . 30049 2 76 . 2 2 6 6 A H1' H 1 6.05 0.02 . 1 . . . B 20 A H1' . 30049 2 77 . 2 2 6 6 A H2 H 1 7.05 0.02 . 1 . . . B 20 A H2 . 30049 2 78 . 2 2 6 6 A H2' H 1 4.28 0.02 . 1 . . . B 20 A H2' . 30049 2 79 . 2 2 6 6 A H3' H 1 4.80 0.02 . 1 . . . B 20 A H3' . 30049 2 80 . 2 2 6 6 A H4' H 1 4.51 0.02 . 1 . . . B 20 A H4' . 30049 2 81 . 2 2 6 6 A H5' H 1 4.66 0.02 . 1 . . . B 20 A H5' . 30049 2 82 . 2 2 6 6 A H5'' H 1 4.24 0.02 . 1 . . . B 20 A H5'' . 30049 2 83 . 2 2 6 6 A H8 H 1 7.80 0.02 . 1 . . . B 20 A H8 . 30049 2 84 . 2 2 6 6 A H61 H 1 8.43 0.02 . 1 . . . B 20 A H61 . 30049 2 85 . 2 2 6 6 A H62 H 1 7.16 0.02 . 1 . . . B 20 A H62 . 30049 2 86 . 2 2 6 6 A C1' C 13 92.70 0.02 . 1 . . . B 20 A C1' . 30049 2 87 . 2 2 6 6 A C2 C 13 106.90 0.02 . 1 . . . B 20 A C2 . 30049 2 88 . 2 2 6 6 A C2' C 13 98.80 0.02 . 1 . . . B 20 A C2' . 30049 2 89 . 2 2 6 6 A C4' C 13 92.60 0.02 . 1 . . . B 20 A C4' . 30049 2 90 . 2 2 6 6 A C8 C 13 91.80 0.02 . 1 . . . B 20 A C8 . 30049 2 91 . 2 2 7 7 U H1' H 1 5.96 0.02 . 1 . . . B 21 U H1' . 30049 2 92 . 2 2 7 7 U H2' H 1 4.46 0.02 . 1 . . . B 21 U H2' . 30049 2 93 . 2 2 7 7 U H3 H 1 14.21 0.02 . 1 . . . B 21 U H3 . 30049 2 94 . 2 2 7 7 U H3' H 1 4.62 0.02 . 1 . . . B 21 U H3' . 30049 2 95 . 2 2 7 7 U H4' H 1 4.45 0.02 . 1 . . . B 21 U H4' . 30049 2 96 . 2 2 7 7 U H5 H 1 5.14 0.02 . 1 . . . B 21 U H5 . 30049 2 97 . 2 2 7 7 U H5' H 1 4.43 0.02 . 1 . . . B 21 U H5' . 30049 2 98 . 2 2 7 7 U H5'' H 1 4.30 0.02 . 1 . . . B 21 U H5'' . 30049 2 99 . 2 2 7 7 U H6 H 1 7.93 0.02 . 1 . . . B 21 U H6 . 30049 2 100 . 2 2 7 7 U C1' C 13 90.60 0.02 . 1 . . . B 21 U C1' . 30049 2 101 . 2 2 7 7 U C2' C 13 98.40 0.02 . 1 . . . B 21 U C2' . 30049 2 102 . 2 2 7 7 U C4' C 13 90.00 0.02 . 1 . . . B 21 U C4' . 30049 2 103 . 2 2 7 7 U C5 C 13 102.60 0.02 . 1 . . . B 21 U C5 . 30049 2 104 . 2 2 7 7 U C6 C 13 92.80 0.02 . 1 . . . B 21 U C6 . 30049 2 105 . 2 2 8 8 C H1' H 1 6.13 0.02 . 1 . . . B 22 C H1' . 30049 2 106 . 2 2 8 8 C H2' H 1 4.48 0.02 . 1 . . . B 22 C H2' . 30049 2 107 . 2 2 8 8 C H3' H 1 4.81 0.02 . 1 . . . B 22 C H3' . 30049 2 108 . 2 2 8 8 C H4' H 1 4.51 0.02 . 1 . . . B 22 C H4' . 30049 2 109 . 2 2 8 8 C H5 H 1 6.15 0.02 . 1 . . . B 22 C H5 . 30049 2 110 . 2 2 8 8 C H5' H 1 4.47 0.02 . 1 . . . B 22 C H5' . 30049 2 111 . 2 2 8 8 C H5'' H 1 4.29 0.02 . 1 . . . B 22 C H5'' . 30049 2 112 . 2 2 8 8 C H6 H 1 7.95 0.02 . 1 . . . B 22 C H6 . 30049 2 113 . 2 2 8 8 C H41 H 1 7.51 0.02 . 1 . . . B 22 C H41 . 30049 2 114 . 2 2 8 8 C H42 H 1 6.93 0.02 . 1 . . . B 22 C H42 . 30049 2 115 . 2 2 8 8 C C1' C 13 91.50 0.02 . 1 . . . B 22 C C1' . 30049 2 116 . 2 2 8 8 C C2' C 13 98.40 0.02 . 1 . . . B 22 C C2' . 30049 2 117 . 2 2 8 8 C C3' C 13 98.80 0.02 . 1 . . . B 22 C C3' . 30049 2 118 . 2 2 8 8 C C4' C 13 90.40 0.02 . 1 . . . B 22 C C4' . 30049 2 119 . 2 2 8 8 C C5 C 13 99.50 0.02 . 1 . . . B 22 C C5 . 30049 2 120 . 2 2 8 8 C C5' C 13 106.60 0.02 . 1 . . . B 22 C C5' . 30049 2 121 . 2 2 8 8 C C6 C 13 97.20 0.02 . 1 . . . B 22 C C6 . 30049 2 122 . 2 2 9 9 U H1' H 1 6.21 0.02 . 1 . . . B 23 U H1' . 30049 2 123 . 2 2 9 9 U H2' H 1 4.54 0.02 . 1 . . . B 23 U H2' . 30049 2 124 . 2 2 9 9 U H3' H 1 4.78 0.02 . 1 . . . B 23 U H3' . 30049 2 125 . 2 2 9 9 U H4' H 1 4.69 0.02 . 1 . . . B 23 U H4' . 30049 2 126 . 2 2 9 9 U H5 H 1 6.03 0.02 . 1 . . . B 23 U H5 . 30049 2 127 . 2 2 9 9 U H5' H 1 4.34 0.02 . 1 . . . B 23 U H5' . 30049 2 128 . 2 2 9 9 U H5'' H 1 4.28 0.02 . 1 . . . B 23 U H5'' . 30049 2 129 . 2 2 9 9 U H6 H 1 8.05 0.02 . 1 . . . B 23 U H6 . 30049 2 130 . 2 2 9 9 U C1' C 13 90.20 0.02 . 1 . . . B 23 U C1' . 30049 2 131 . 2 2 9 9 U C2' C 13 98.60 0.02 . 1 . . . B 23 U C2' . 30049 2 132 . 2 2 9 9 U C3' C 13 98.80 0.02 . 1 . . . B 23 U C3' . 30049 2 133 . 2 2 9 9 U C4' C 13 89.20 0.02 . 1 . . . B 23 U C4' . 30049 2 134 . 2 2 9 9 U C5 C 13 105.50 0.02 . 1 . . . B 23 U C5 . 30049 2 135 . 2 2 9 9 U C5' C 13 106.60 0.02 . 1 . . . B 23 U C5' . 30049 2 136 . 2 2 9 9 U C6 C 13 97.40 0.02 . 1 . . . B 23 U C6 . 30049 2 137 . 2 2 10 10 G H1 H 1 12.74 0.02 . 1 . . . B 24 G H1 . 30049 2 138 . 2 2 10 10 G H1' H 1 6.07 0.02 . 1 . . . B 24 G H1' . 30049 2 139 . 2 2 10 10 G H2' H 1 5.14 0.02 . 1 . . . B 24 G H2' . 30049 2 140 . 2 2 10 10 G H3' H 1 5.15 0.02 . 1 . . . B 24 G H3' . 30049 2 141 . 2 2 10 10 G H4' H 1 4.84 0.02 . 1 . . . B 24 G H4' . 30049 2 142 . 2 2 10 10 G H5' H 1 4.61 0.02 . 1 . . . B 24 G H5' . 30049 2 143 . 2 2 10 10 G H5'' H 1 4.40 0.02 . 1 . . . B 24 G H5'' . 30049 2 144 . 2 2 10 10 G H8 H 1 7.82 0.02 . 1 . . . B 24 G H8 . 30049 2 145 . 2 2 10 10 G H21 H 1 8.21 0.02 . 1 . . . B 24 G H21 . 30049 2 146 . 2 2 10 10 G H22 H 1 5.96 0.02 . 1 . . . B 24 G H22 . 30049 2 147 . 2 2 10 10 G C1' C 13 94.60 0.02 . 1 . . . B 24 G C1' . 30049 2 148 . 2 2 10 10 G C2' C 13 98.80 0.02 . 1 . . . B 24 G C2' . 30049 2 149 . 2 2 10 10 G C3' C 13 99.20 0.02 . 1 . . . B 24 G C3' . 30049 2 150 . 2 2 10 10 G C5' C 13 103.60 0.02 . 1 . . . B 24 G C5' . 30049 2 151 . 2 2 10 10 G C8 C 13 90.90 0.02 . 1 . . . B 24 G C8 . 30049 2 152 . 2 2 11 11 A H1' H 1 6.08 0.02 . 1 . . . B 25 A H1' . 30049 2 153 . 2 2 11 11 A H2 H 1 7.43 0.02 . 1 . . . B 25 A H2 . 30049 2 154 . 2 2 11 11 A H2' H 1 4.77 0.02 . 1 . . . B 25 A H2' . 30049 2 155 . 2 2 11 11 A H3' H 1 4.74 0.02 . 1 . . . B 25 A H3' . 30049 2 156 . 2 2 11 11 A H4' H 1 4.68 0.02 . 1 . . . B 25 A H4' . 30049 2 157 . 2 2 11 11 A H5' H 1 4.79 0.02 . 1 . . . B 25 A H5' . 30049 2 158 . 2 2 11 11 A H5'' H 1 4.24 0.02 . 1 . . . B 25 A H5'' . 30049 2 159 . 2 2 11 11 A H8 H 1 7.97 0.02 . 1 . . . B 25 A H8 . 30049 2 160 . 2 2 11 11 A H61 H 1 8.04 0.02 . 1 . . . B 25 A H61 . 30049 2 161 . 2 2 11 11 A H62 H 1 8.07 0.02 . 1 . . . B 25 A H62 . 30049 2 162 . 2 2 11 11 A C1' C 13 93.30 0.02 . 1 . . . B 25 A C1' . 30049 2 163 . 2 2 11 11 A C2 C 13 106.40 0.02 . 1 . . . B 25 A C2 . 30049 2 164 . 2 2 11 11 A C2' C 13 99.00 0.02 . 1 . . . B 25 A C2' . 30049 2 165 . 2 2 11 11 A C3' C 13 101.20 0.02 . 1 . . . B 25 A C3' . 30049 2 166 . 2 2 11 11 A C4' C 13 92.00 0.02 . 1 . . . B 25 A C4' . 30049 2 167 . 2 2 11 11 A C5' C 13 109.20 0.02 . 1 . . . B 25 A C5' . 30049 2 168 . 2 2 11 11 A C8 C 13 92.80 0.02 . 1 . . . B 25 A C8 . 30049 2 169 . 2 2 12 12 G H1 H 1 13.81 0.02 . 1 . . . B 26 G H1 . 30049 2 170 . 2 2 12 12 G H1' H 1 6.02 0.02 . 1 . . . B 26 G H1' . 30049 2 171 . 2 2 12 12 G H2' H 1 4.66 0.02 . 1 . . . B 26 G H2' . 30049 2 172 . 2 2 12 12 G H3' H 1 4.69 0.02 . 1 . . . B 26 G H3' . 30049 2 173 . 2 2 12 12 G H4' H 1 4.56 0.02 . 1 . . . B 26 G H4' . 30049 2 174 . 2 2 12 12 G H5' H 1 4.72 0.02 . 1 . . . B 26 G H5' . 30049 2 175 . 2 2 12 12 G H5'' H 1 4.22 0.02 . 1 . . . B 26 G H5'' . 30049 2 176 . 2 2 12 12 G H8 H 1 7.81 0.02 . 1 . . . B 26 G H8 . 30049 2 177 . 2 2 12 12 G H21 H 1 6.57 0.02 . 1 . . . B 26 G H21 . 30049 2 178 . 2 2 12 12 G C1' C 13 92.50 0.02 . 1 . . . B 26 G C1' . 30049 2 179 . 2 2 12 12 G C2' C 13 99.00 0.02 . 1 . . . B 26 G C2' . 30049 2 180 . 2 2 12 12 G C3' C 13 102.20 0.02 . 1 . . . B 26 G C3' . 30049 2 181 . 2 2 12 12 G C4' C 13 92.40 0.02 . 1 . . . B 26 G C4' . 30049 2 182 . 2 2 12 12 G C8 C 13 89.20 0.02 . 1 . . . B 26 G C8 . 30049 2 183 . 2 2 13 13 C H1' H 1 5.57 0.02 . 1 . . . B 27 C H1' . 30049 2 184 . 2 2 13 13 C H2' H 1 4.41 0.02 . 1 . . . B 27 C H2' . 30049 2 185 . 2 2 13 13 C H3' H 1 4.41 0.02 . 1 . . . B 27 C H3' . 30049 2 186 . 2 2 13 13 C H4' H 1 4.47 0.02 . 1 . . . B 27 C H4' . 30049 2 187 . 2 2 13 13 C H5 H 1 5.27 0.02 . 1 . . . B 27 C H5 . 30049 2 188 . 2 2 13 13 C H5' H 1 4.62 0.02 . 1 . . . B 27 C H5' . 30049 2 189 . 2 2 13 13 C H5'' H 1 4.13 0.02 . 1 . . . B 27 C H5'' . 30049 2 190 . 2 2 13 13 C H6 H 1 7.59 0.02 . 1 . . . B 27 C H6 . 30049 2 191 . 2 2 13 13 C H41 H 1 8.60 0.02 . 1 . . . B 27 C H41 . 30049 2 192 . 2 2 13 13 C H42 H 1 7.00 0.02 . 1 . . . B 27 C H42 . 30049 2 193 . 2 2 13 13 C C1' C 13 94.30 0.02 . 1 . . . B 27 C C1' . 30049 2 194 . 2 2 13 13 C C2' C 13 99.00 0.02 . 1 . . . B 27 C C2' . 30049 2 195 . 2 2 13 13 C C3' C 13 102.50 0.02 . 1 . . . B 27 C C3' . 30049 2 196 . 2 2 13 13 C C4' C 13 92.40 0.02 . 1 . . . B 27 C C4' . 30049 2 197 . 2 2 13 13 C C5 C 13 97.20 0.02 . 1 . . . B 27 C C5 . 30049 2 198 . 2 2 13 13 C C5' C 13 109.90 0.02 . 1 . . . B 27 C C5' . 30049 2 199 . 2 2 13 13 C C6 C 13 93.40 0.02 . 1 . . . B 27 C C6 . 30049 2 200 . 2 2 14 14 C H1' H 1 5.76 0.02 . 1 . . . B 28 C H1' . 30049 2 201 . 2 2 14 14 C H2' H 1 4.44 0.02 . 1 . . . B 28 C H2' . 30049 2 202 . 2 2 14 14 C H3' H 1 4.49 0.02 . 1 . . . B 28 C H3' . 30049 2 203 . 2 2 14 14 C H4' H 1 4.42 0.02 . 1 . . . B 28 C H4' . 30049 2 204 . 2 2 14 14 C H5 H 1 5.55 0.02 . 1 . . . B 28 C H5 . 30049 2 205 . 2 2 14 14 C H5' H 1 4.13 0.02 . 1 . . . B 28 C H5' . 30049 2 206 . 2 2 14 14 C H6 H 1 7.74 0.02 . 1 . . . B 28 C H6 . 30049 2 207 . 2 2 14 14 C C1' C 13 93.60 0.02 . 1 . . . B 28 C C1' . 30049 2 208 . 2 2 14 14 C C2' C 13 98.60 0.02 . 1 . . . B 28 C C2' . 30049 2 209 . 2 2 14 14 C C4' C 13 91.50 0.02 . 1 . . . B 28 C C4' . 30049 2 210 . 2 2 14 14 C C5 C 13 98.20 0.02 . 1 . . . B 28 C C5 . 30049 2 211 . 2 2 14 14 C C6 C 13 95.00 0.02 . 1 . . . B 28 C C6 . 30049 2 212 . 2 2 15 15 U H1' H 1 5.55 0.02 . 1 . . . B 29 U H1' . 30049 2 213 . 2 2 15 15 U H2' H 1 4.69 0.02 . 1 . . . B 29 U H2' . 30049 2 214 . 2 2 15 15 U H4' H 1 4.32 0.02 . 1 . . . B 29 U H4' . 30049 2 215 . 2 2 15 15 U H5 H 1 5.73 0.02 . 1 . . . B 29 U H5 . 30049 2 216 . 2 2 15 15 U H6 H 1 7.75 0.02 . 1 . . . B 29 U H6 . 30049 2 217 . 2 2 15 15 U C1' C 13 92.30 0.02 . 1 . . . B 29 U C1' . 30049 2 218 . 2 2 15 15 U C5 C 13 104.50 0.02 . 1 . . . B 29 U C5 . 30049 2 219 . 2 2 15 15 U C6 C 13 95.20 0.02 . 1 . . . B 29 U C6 . 30049 2 220 . 2 2 16 16 G H1' H 1 5.51 0.02 . 1 . . . B 30 G H1' . 30049 2 221 . 2 2 16 16 G H2' H 1 4.68 0.02 . 1 . . . B 30 G H2' . 30049 2 222 . 2 2 16 16 G H3' H 1 4.71 0.02 . 1 . . . B 30 G H3' . 30049 2 223 . 2 2 16 16 G H4' H 1 4.21 0.02 . 1 . . . B 30 G H4' . 30049 2 224 . 2 2 16 16 G H5' H 1 4.14 0.02 . 1 . . . B 30 G H5' . 30049 2 225 . 2 2 16 16 G H5'' H 1 4.02 0.02 . 1 . . . B 30 G H5'' . 30049 2 226 . 2 2 16 16 G H8 H 1 7.78 0.02 . 1 . . . B 30 G H8 . 30049 2 227 . 2 2 16 16 G C1' C 13 89.70 0.02 . 1 . . . B 30 G C1' . 30049 2 228 . 2 2 16 16 G C2' C 13 99.00 0.02 . 1 . . . B 30 G C2' . 30049 2 229 . 2 2 16 16 G C4' C 13 88.80 0.02 . 1 . . . B 30 G C4' . 30049 2 230 . 2 2 16 16 G C8 C 13 93.80 0.02 . 1 . . . B 30 G C8 . 30049 2 231 . 2 2 17 17 G H1' H 1 5.82 0.02 . 1 . . . B 31 G H1' . 30049 2 232 . 2 2 17 17 G H2' H 1 4.83 0.02 . 1 . . . B 31 G H2' . 30049 2 233 . 2 2 17 17 G H3' H 1 4.86 0.02 . 1 . . . B 31 G H3' . 30049 2 234 . 2 2 17 17 G H4' H 1 4.39 0.02 . 1 . . . B 31 G H4' . 30049 2 235 . 2 2 17 17 G H5' H 1 4.09 0.02 . 1 . . . B 31 G H5' . 30049 2 236 . 2 2 17 17 G H8 H 1 7.88 0.02 . 1 . . . B 31 G H8 . 30049 2 237 . 2 2 17 17 G C1' C 13 89.40 0.02 . 1 . . . B 31 G C1' . 30049 2 238 . 2 2 17 17 G C4' C 13 89.20 0.02 . 1 . . . B 31 G C4' . 30049 2 239 . 2 2 17 17 G C5' C 13 106.30 0.02 . 1 . . . B 31 G C5' . 30049 2 240 . 2 2 17 17 G C8 C 13 92.80 0.02 . 1 . . . B 31 G C8 . 30049 2 241 . 2 2 18 18 G H1 H 1 12.54 0.02 . 1 . . . B 32 G H1 . 30049 2 242 . 2 2 18 18 G H1' H 1 6.02 0.02 . 1 . . . B 32 G H1' . 30049 2 243 . 2 2 18 18 G H2' H 1 5.02 0.02 . 1 . . . B 32 G H2' . 30049 2 244 . 2 2 18 18 G H3' H 1 4.96 0.02 . 1 . . . B 32 G H3' . 30049 2 245 . 2 2 18 18 G H4' H 1 4.67 0.02 . 1 . . . B 32 G H4' . 30049 2 246 . 2 2 18 18 G H5' H 1 4.36 0.02 . 1 . . . B 32 G H5' . 30049 2 247 . 2 2 18 18 G H8 H 1 8.04 0.02 . 1 . . . B 32 G H8 . 30049 2 248 . 2 2 18 18 G C1' C 13 88.10 0.02 . 1 . . . B 32 G C1' . 30049 2 249 . 2 2 18 18 G C2' C 13 99.20 0.02 . 1 . . . B 32 G C2' . 30049 2 250 . 2 2 18 18 G C3' C 13 97.80 0.02 . 1 . . . B 32 G C3' . 30049 2 251 . 2 2 18 18 G C4' C 13 89.40 0.02 . 1 . . . B 32 G C4' . 30049 2 252 . 2 2 18 18 G C5' C 13 106.60 0.02 . 1 . . . B 32 G C5' . 30049 2 253 . 2 2 18 18 G C8 C 13 91.60 0.02 . 1 . . . B 32 G C8 . 30049 2 254 . 2 2 19 19 A H1' H 1 6.22 0.02 . 1 . . . B 33 A H1' . 30049 2 255 . 2 2 19 19 A H2 H 1 8.29 0.02 . 1 . . . B 33 A H2 . 30049 2 256 . 2 2 19 19 A H2' H 1 5.01 0.02 . 1 . . . B 33 A H2' . 30049 2 257 . 2 2 19 19 A H3' H 1 5.00 0.02 . 1 . . . B 33 A H3' . 30049 2 258 . 2 2 19 19 A H4' H 1 4.66 0.02 . 1 . . . B 33 A H4' . 30049 2 259 . 2 2 19 19 A H5' H 1 4.45 0.02 . 1 . . . B 33 A H5' . 30049 2 260 . 2 2 19 19 A H5'' H 1 4.40 0.02 . 1 . . . B 33 A H5'' . 30049 2 261 . 2 2 19 19 A H8 H 1 8.51 0.02 . 1 . . . B 33 A H8 . 30049 2 262 . 2 2 19 19 A C1' C 13 89.60 0.02 . 1 . . . B 33 A C1' . 30049 2 263 . 2 2 19 19 A C2 C 13 108.50 0.02 . 1 . . . B 33 A C2 . 30049 2 264 . 2 2 19 19 A C2' C 13 98.20 0.02 . 1 . . . B 33 A C2' . 30049 2 265 . 2 2 19 19 A C3' C 13 98.00 0.02 . 1 . . . B 33 A C3' . 30049 2 266 . 2 2 19 19 A C4' C 13 90.20 0.02 . 1 . . . B 33 A C4' . 30049 2 267 . 2 2 19 19 A C5' C 13 106.00 0.02 . 1 . . . B 33 A C5' . 30049 2 268 . 2 2 19 19 A C8 C 13 95.30 0.02 . 1 . . . B 33 A C8 . 30049 2 269 . 2 2 20 20 G H1 H 1 13.24 0.02 . 1 . . . B 34 G H1 . 30049 2 270 . 2 2 20 20 G H1' H 1 5.75 0.02 . 1 . . . B 34 G H1' . 30049 2 271 . 2 2 20 20 G H2' H 1 4.73 0.02 . 1 . . . B 34 G H2' . 30049 2 272 . 2 2 20 20 G H3' H 1 4.55 0.02 . 1 . . . B 34 G H3' . 30049 2 273 . 2 2 20 20 G H4' H 1 4.67 0.02 . 1 . . . B 34 G H4' . 30049 2 274 . 2 2 20 20 G H5' H 1 4.52 0.02 . 1 . . . B 34 G H5' . 30049 2 275 . 2 2 20 20 G H5'' H 1 4.34 0.02 . 1 . . . B 34 G H5'' . 30049 2 276 . 2 2 20 20 G H8 H 1 7.81 0.02 . 1 . . . B 34 G H8 . 30049 2 277 . 2 2 20 20 G H21 H 1 6.40 0.02 . 1 . . . B 34 G H21 . 30049 2 278 . 2 2 20 20 G C1' C 13 93.10 0.02 . 1 . . . B 34 G C1' . 30049 2 279 . 2 2 20 20 G C8 C 13 90.50 0.02 . 1 . . . B 34 G C8 . 30049 2 280 . 2 2 21 21 C H1' H 1 5.72 0.02 . 1 . . . B 35 C H1' . 30049 2 281 . 2 2 21 21 C H2' H 1 4.69 0.02 . 1 . . . B 35 C H2' . 30049 2 282 . 2 2 21 21 C H3' H 1 4.54 0.02 . 1 . . . B 35 C H3' . 30049 2 283 . 2 2 21 21 C H4' H 1 4.54 0.02 . 1 . . . B 35 C H4' . 30049 2 284 . 2 2 21 21 C H5 H 1 5.30 0.02 . 1 . . . B 35 C H5 . 30049 2 285 . 2 2 21 21 C H5' H 1 4.63 0.02 . 1 . . . B 35 C H5' . 30049 2 286 . 2 2 21 21 C H5'' H 1 4.22 0.02 . 1 . . . B 35 C H5'' . 30049 2 287 . 2 2 21 21 C H6 H 1 7.86 0.02 . 1 . . . B 35 C H6 . 30049 2 288 . 2 2 21 21 C H41 H 1 8.93 0.02 . 1 . . . B 35 C H41 . 30049 2 289 . 2 2 21 21 C H42 H 1 7.08 0.02 . 1 . . . B 35 C H42 . 30049 2 290 . 2 2 21 21 C C1' C 13 94.00 0.02 . 1 . . . B 35 C C1' . 30049 2 291 . 2 2 21 21 C C2' C 13 99.20 0.02 . 1 . . . B 35 C C2' . 30049 2 292 . 2 2 21 21 C C3' C 13 102.40 0.02 . 1 . . . B 35 C C3' . 30049 2 293 . 2 2 21 21 C C4' C 13 92.20 0.02 . 1 . . . B 35 C C4' . 30049 2 294 . 2 2 21 21 C C5 C 13 96.80 0.02 . 1 . . . B 35 C C5 . 30049 2 295 . 2 2 21 21 C C6 C 13 94.60 0.02 . 1 . . . B 35 C C6 . 30049 2 296 . 2 2 22 22 U H1' H 1 5.78 0.02 . 1 . . . B 36 U H1' . 30049 2 297 . 2 2 22 22 U H2' H 1 4.83 0.02 . 1 . . . B 36 U H2' . 30049 2 298 . 2 2 22 22 U H3 H 1 14.53 0.02 . 1 . . . B 36 U H3 . 30049 2 299 . 2 2 22 22 U H3' H 1 4.48 0.02 . 1 . . . B 36 U H3' . 30049 2 300 . 2 2 22 22 U H4' H 1 4.49 0.02 . 1 . . . B 36 U H4' . 30049 2 301 . 2 2 22 22 U H5 H 1 5.54 0.02 . 1 . . . B 36 U H5 . 30049 2 302 . 2 2 22 22 U H5' H 1 4.61 0.02 . 1 . . . B 36 U H5' . 30049 2 303 . 2 2 22 22 U H5'' H 1 4.17 0.02 . 1 . . . B 36 U H5'' . 30049 2 304 . 2 2 22 22 U H6 H 1 7.84 0.02 . 1 . . . B 36 U H6 . 30049 2 305 . 2 2 22 22 U C1' C 13 93.60 0.02 . 1 . . . B 36 U C1' . 30049 2 306 . 2 2 22 22 U C3' C 13 102.40 0.02 . 1 . . . B 36 U C3' . 30049 2 307 . 2 2 22 22 U C4' C 13 92.40 0.02 . 1 . . . B 36 U C4' . 30049 2 308 . 2 2 22 22 U C5 C 13 103.70 0.02 . 1 . . . B 36 U C5 . 30049 2 309 . 2 2 22 22 U C6 C 13 94.20 0.02 . 1 . . . B 36 U C6 . 30049 2 310 . 2 2 23 23 C H1' H 1 5.25 0.02 . 1 . . . B 37 C H1' . 30049 2 311 . 2 2 23 23 C H2' H 1 4.56 0.02 . 1 . . . B 37 C H2' . 30049 2 312 . 2 2 23 23 C H3' H 1 4.04 0.02 . 1 . . . B 37 C H3' . 30049 2 313 . 2 2 23 23 C H4' H 1 4.62 0.02 . 1 . . . B 37 C H4' . 30049 2 314 . 2 2 23 23 C H5 H 1 5.69 0.02 . 1 . . . B 37 C H5 . 30049 2 315 . 2 2 23 23 C H5' H 1 4.35 0.02 . 1 . . . B 37 C H5' . 30049 2 316 . 2 2 23 23 C H5'' H 1 4.16 0.02 . 1 . . . B 37 C H5'' . 30049 2 317 . 2 2 23 23 C H6 H 1 7.59 0.02 . 1 . . . B 37 C H6 . 30049 2 318 . 2 2 23 23 C H41 H 1 8.50 0.02 . 1 . . . B 37 C H41 . 30049 2 319 . 2 2 23 23 C C1' C 13 95.80 0.02 . 1 . . . B 37 C C1' . 30049 2 320 . 2 2 23 23 C C2' C 13 99.40 0.02 . 1 . . . B 37 C C2' . 30049 2 321 . 2 2 23 23 C C3' C 13 100.60 0.02 . 1 . . . B 37 C C3' . 30049 2 322 . 2 2 23 23 C C4' C 13 79.80 0.02 . 1 . . . B 37 C C4' . 30049 2 323 . 2 2 23 23 C C5 C 13 98.80 0.02 . 1 . . . B 37 C C5 . 30049 2 324 . 2 2 23 23 C C5' C 13 105.80 0.02 . 1 . . . B 37 C C5' . 30049 2 325 . 2 2 23 23 C C6 C 13 94.20 0.02 . 1 . . . B 37 C C6 . 30049 2 326 . 2 2 24 24 U H1' H 1 5.57 0.02 . 1 . . . B 38 U H1' . 30049 2 327 . 2 2 24 24 U H2' H 1 4.51 0.02 . 1 . . . B 38 U H2' . 30049 2 328 . 2 2 24 24 U H3 H 1 14.23 0.02 . 1 . . . B 38 U H3 . 30049 2 329 . 2 2 24 24 U H3' H 1 4.57 0.02 . 1 . . . B 38 U H3' . 30049 2 330 . 2 2 24 24 U H4' H 1 4.47 0.02 . 1 . . . B 38 U H4' . 30049 2 331 . 2 2 24 24 U H5 H 1 5.51 0.02 . 1 . . . B 38 U H5 . 30049 2 332 . 2 2 24 24 U H5' H 1 4.23 0.02 . 1 . . . B 38 U H5' . 30049 2 333 . 2 2 24 24 U H5'' H 1 4.04 0.02 . 1 . . . B 38 U H5'' . 30049 2 334 . 2 2 24 24 U H6 H 1 8.07 0.02 . 1 . . . B 38 U H6 . 30049 2 335 . 2 2 24 24 U C1' C 13 93.90 0.02 . 1 . . . B 38 U C1' . 30049 2 336 . 2 2 24 24 U C2' C 13 99.80 0.02 . 1 . . . B 38 U C2' . 30049 2 337 . 2 2 24 24 U C3' C 13 102.50 0.02 . 1 . . . B 38 U C3' . 30049 2 338 . 2 2 24 24 U C4' C 13 92.60 0.02 . 1 . . . B 38 U C4' . 30049 2 339 . 2 2 24 24 U C5 C 13 102.70 0.02 . 1 . . . B 38 U C5 . 30049 2 340 . 2 2 24 24 U C6 C 13 95.40 0.02 . 1 . . . B 38 U C6 . 30049 2 341 . 2 2 25 25 C H1' H 1 5.58 0.02 . 1 . . . B 39 C H1' . 30049 2 342 . 2 2 25 25 C H2' H 1 4.28 0.02 . 1 . . . B 39 C H2' . 30049 2 343 . 2 2 25 25 C H3' H 1 4.56 0.02 . 1 . . . B 39 C H3' . 30049 2 344 . 2 2 25 25 C H4' H 1 4.47 0.02 . 1 . . . B 39 C H4' . 30049 2 345 . 2 2 25 25 C H5 H 1 5.76 0.02 . 1 . . . B 39 C H5 . 30049 2 346 . 2 2 25 25 C H5' H 1 4.64 0.02 . 1 . . . B 39 C H5' . 30049 2 347 . 2 2 25 25 C H5'' H 1 4.14 0.02 . 1 . . . B 39 C H5'' . 30049 2 348 . 2 2 25 25 C H6 H 1 8.00 0.02 . 1 . . . B 39 C H6 . 30049 2 349 . 2 2 25 25 C H41 H 1 8.39 0.02 . 1 . . . B 39 C H41 . 30049 2 350 . 2 2 25 25 C H42 H 1 7.21 0.02 . 1 . . . B 39 C H42 . 30049 2 351 . 2 2 25 25 C C1' C 13 94.00 0.02 . 1 . . . B 39 C C1' . 30049 2 352 . 2 2 25 25 C C2' C 13 99.00 0.02 . 1 . . . B 39 C C2' . 30049 2 353 . 2 2 25 25 C C3' C 13 102.40 0.02 . 1 . . . B 39 C C3' . 30049 2 354 . 2 2 25 25 C C4' C 13 92.60 0.02 . 1 . . . B 39 C C4' . 30049 2 355 . 2 2 25 25 C C5 C 13 97.10 0.02 . 1 . . . B 39 C C5 . 30049 2 356 . 2 2 25 25 C C5' C 13 110.20 0.02 . 1 . . . B 39 C C5' . 30049 2 357 . 2 2 25 25 C C6 C 13 94.80 0.02 . 1 . . . B 39 C C6 . 30049 2 358 . 2 2 26 26 U H1' H 1 5.54 0.02 . 1 . . . B 40 U H1' . 30049 2 359 . 2 2 26 26 U H2' H 1 4.63 0.02 . 1 . . . B 40 U H2' . 30049 2 360 . 2 2 26 26 U H3 H 1 13.47 0.02 . 1 . . . B 40 U H3 . 30049 2 361 . 2 2 26 26 U H3' H 1 4.69 0.02 . 1 . . . B 40 U H3' . 30049 2 362 . 2 2 26 26 U H4' H 1 4.52 0.02 . 1 . . . B 40 U H4' . 30049 2 363 . 2 2 26 26 U H5 H 1 5.42 0.02 . 1 . . . B 40 U H5 . 30049 2 364 . 2 2 26 26 U H5' H 1 4.69 0.02 . 1 . . . B 40 U H5' . 30049 2 365 . 2 2 26 26 U H5'' H 1 4.17 0.02 . 1 . . . B 40 U H5'' . 30049 2 366 . 2 2 26 26 U H6 H 1 7.95 0.02 . 1 . . . B 40 U H6 . 30049 2 367 . 2 2 26 26 U C1' C 13 93.60 0.02 . 1 . . . B 40 U C1' . 30049 2 368 . 2 2 26 26 U C2' C 13 99.40 0.02 . 1 . . . B 40 U C2' . 30049 2 369 . 2 2 26 26 U C3' C 13 102.20 0.02 . 1 . . . B 40 U C3' . 30049 2 370 . 2 2 26 26 U C4' C 13 92.40 0.02 . 1 . . . B 40 U C4' . 30049 2 371 . 2 2 26 26 U C5 C 13 103.40 0.02 . 1 . . . B 40 U C5 . 30049 2 372 . 2 2 26 26 U C6 C 13 95.00 0.02 . 1 . . . B 40 U C6 . 30049 2 373 . 2 2 27 27 G H1 H 1 12.58 0.02 . 1 . . . B 41 G H1 . 30049 2 374 . 2 2 27 27 G H1' H 1 5.88 0.02 . 1 . . . B 41 G H1' . 30049 2 375 . 2 2 27 27 G H2' H 1 4.56 0.02 . 1 . . . B 41 G H2' . 30049 2 376 . 2 2 27 27 G H3' H 1 4.70 0.02 . 1 . . . B 41 G H3' . 30049 2 377 . 2 2 27 27 G H4' H 1 4.55 0.02 . 1 . . . B 41 G H4' . 30049 2 378 . 2 2 27 27 G H5' H 1 4.62 0.02 . 1 . . . B 41 G H5' . 30049 2 379 . 2 2 27 27 G H8 H 1 7.89 0.02 . 1 . . . B 41 G H8 . 30049 2 380 . 2 2 27 27 G H21 H 1 8.30 0.02 . 1 . . . B 41 G H21 . 30049 2 381 . 2 2 27 27 G H22 H 1 6.15 0.02 . 1 . . . B 41 G H22 . 30049 2 382 . 2 2 27 27 G C1' C 13 92.80 0.02 . 1 . . . B 41 G C1' . 30049 2 383 . 2 2 27 27 G C2' C 13 99.00 0.02 . 1 . . . B 41 G C2' . 30049 2 384 . 2 2 27 27 G C3' C 13 102.20 0.02 . 1 . . . B 41 G C3' . 30049 2 385 . 2 2 27 27 G C4' C 13 92.40 0.02 . 1 . . . B 41 G C4' . 30049 2 386 . 2 2 27 27 G C8 C 13 89.50 0.02 . 1 . . . B 41 G C8 . 30049 2 387 . 2 2 28 28 C H1' H 1 5.56 0.02 . 1 . . . B 42 C H1' . 30049 2 388 . 2 2 28 28 C H2' H 1 4.29 0.02 . 1 . . . B 42 C H2' . 30049 2 389 . 2 2 28 28 C H3' H 1 4.52 0.02 . 1 . . . B 42 C H3' . 30049 2 390 . 2 2 28 28 C H4' H 1 4.46 0.02 . 1 . . . B 42 C H4' . 30049 2 391 . 2 2 28 28 C H5 H 1 5.29 0.02 . 1 . . . B 42 C H5 . 30049 2 392 . 2 2 28 28 C H5' H 1 4.62 0.02 . 1 . . . B 42 C H5' . 30049 2 393 . 2 2 28 28 C H6 H 1 7.76 0.02 . 1 . . . B 42 C H6 . 30049 2 394 . 2 2 28 28 C H41 H 1 8.59 0.02 . 1 . . . B 42 C H41 . 30049 2 395 . 2 2 28 28 C H42 H 1 7.01 0.02 . 1 . . . B 42 C H42 . 30049 2 396 . 2 2 28 28 C C1' C 13 94.00 0.02 . 1 . . . B 42 C C1' . 30049 2 397 . 2 2 28 28 C C2' C 13 98.30 0.02 . 1 . . . B 42 C C2' . 30049 2 398 . 2 2 28 28 C C3' C 13 102.20 0.02 . 1 . . . B 42 C C3' . 30049 2 399 . 2 2 28 28 C C4' C 13 92.30 0.02 . 1 . . . B 42 C C4' . 30049 2 400 . 2 2 28 28 C C5 C 13 96.90 0.02 . 1 . . . B 42 C C5 . 30049 2 401 . 2 2 28 28 C C6 C 13 94.10 0.02 . 1 . . . B 42 C C6 . 30049 2 402 . 2 2 29 29 C H1' H 1 5.82 0.02 . 1 . . . B 43 C H1' . 30049 2 403 . 2 2 29 29 C H2' H 1 4.08 0.02 . 1 . . . B 43 C H2' . 30049 2 404 . 2 2 29 29 C H3' H 1 4.24 0.02 . 1 . . . B 43 C H3' . 30049 2 405 . 2 2 29 29 C H4' H 1 4.23 0.02 . 1 . . . B 43 C H4' . 30049 2 406 . 2 2 29 29 C H5 H 1 5.56 0.02 . 1 . . . B 43 C H5 . 30049 2 407 . 2 2 29 29 C H5' H 1 4.54 0.02 . 1 . . . B 43 C H5' . 30049 2 408 . 2 2 29 29 C H6 H 1 7.73 0.02 . 1 . . . B 43 C H6 . 30049 2 409 . 2 2 29 29 C C1' C 13 92.90 0.02 . 1 . . . B 43 C C1' . 30049 2 410 . 2 2 29 29 C C2' C 13 97.00 0.02 . 1 . . . B 43 C C2' . 30049 2 411 . 2 2 29 29 C C3' C 13 104.90 0.02 . 1 . . . B 43 C C3' . 30049 2 412 . 2 2 29 29 C C4' C 13 91.10 0.02 . 1 . . . B 43 C C4' . 30049 2 413 . 2 2 29 29 C C5 C 13 98.20 0.02 . 1 . . . B 43 C C5 . 30049 2 414 . 2 2 29 29 C C5' C 13 4.08 0.02 . 1 . . . B 43 C C5' . 30049 2 415 . 2 2 29 29 C C6 C 13 94.50 0.02 . 1 . . . B 43 C C6 . 30049 2 stop_ save_