data_30452 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30452 _Entry.Title ; Solution structure of a ultra-high affinity macrocycle bound to HIV-1 TAR RNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-13 _Entry.Accession_date 2018-04-13 _Entry.Last_release_date 2018-08-31 _Entry.Original_release_date 2018-08-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30452 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Shortridge M. D. . . 30452 2 G. Varani G. . . . 30452 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HIV-1 TAR' . 30452 'Macrocycle inhibitor' . 30452 P-TEFb . 30452 'Peptide-RNA complex' . 30452 RNA . 30452 Tat . 30452 complex . 30452 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 30452 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 171 30452 '15N chemical shifts' 11 30452 '1H chemical shifts' 338 30452 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 . . 2019-07-19 2018-04-13 update BMRB 'update entry citation' 30452 1 . . 2018-12-04 2018-04-13 original author 'original release' 30452 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6D2U . 30452 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30452 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30481318 _Citation.Full_citation . _Citation.Title ; An ultra-high affinity ligand of HIV-1 TAR reveals the RNA structure recognized by P-TEFb ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 3 _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 1523 _Citation.Page_last 1531 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Shortridge M. D. . . 30452 1 2 P. Wille P. T. . . 30452 1 3 A. Jones A. J. . . 30452 1 4 A. Davidson A. . . . 30452 1 5 J. Bogdanovic J. . . . 30452 1 6 E. Arts E. . . . 30452 1 7 J. Karn J. . . . 30452 1 8 J. Robinson J. A. . . 30452 1 9 G. Varani G. . . . 30452 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30452 _Assembly.ID 1 _Assembly.Name 'DAB-VAL-ARG-THR-ARG-LYS-GLY-ARG-ARG-ILE-NOR-ILE-DPR-PRO/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 . . . . . . 30452 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30452 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30452 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; XVRTRKGRRIXIXP ; _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 no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1697.087 _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 . DAB . 30452 1 2 . VAL . 30452 1 3 . ARG . 30452 1 4 . THR . 30452 1 5 . ARG . 30452 1 6 . LYS . 30452 1 7 . GLY . 30452 1 8 . ARG . 30452 1 9 . ARG . 30452 1 10 . ILE . 30452 1 11 . 4J5 . 30452 1 12 . ILE . 30452 1 13 . DPR . 30452 1 14 . PRO . 30452 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 . DAB 1 1 30452 1 . VAL 2 2 30452 1 . ARG 3 3 30452 1 . THR 4 4 30452 1 . ARG 5 5 30452 1 . LYS 6 6 30452 1 . GLY 7 7 30452 1 . ARG 8 8 30452 1 . ARG 9 9 30452 1 . ILE 10 10 30452 1 . 4J5 11 11 30452 1 . ILE 12 12 30452 1 . DPR 13 13 30452 1 . PRO 14 14 30452 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30452 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 no _Entity.Thiol_state 'not present' _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 17 G . 30452 2 2 18 G . 30452 2 3 19 C . 30452 2 4 20 A . 30452 2 5 21 G . 30452 2 6 22 A . 30452 2 7 23 U . 30452 2 8 24 C . 30452 2 9 25 U . 30452 2 10 26 G . 30452 2 11 27 A . 30452 2 12 28 G . 30452 2 13 29 C . 30452 2 14 30 C . 30452 2 15 31 U . 30452 2 16 32 G . 30452 2 17 33 G . 30452 2 18 34 G . 30452 2 19 35 A . 30452 2 20 36 G . 30452 2 21 37 C . 30452 2 22 38 U . 30452 2 23 39 C . 30452 2 24 40 U . 30452 2 25 41 C . 30452 2 26 42 U . 30452 2 27 43 G . 30452 2 28 44 C . 30452 2 29 45 C . 30452 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 30452 2 . G 2 2 30452 2 . C 3 3 30452 2 . A 4 4 30452 2 . G 5 5 30452 2 . A 6 6 30452 2 . U 7 7 30452 2 . C 8 8 30452 2 . U 9 9 30452 2 . G 10 10 30452 2 . A 11 11 30452 2 . G 12 12 30452 2 . C 13 13 30452 2 . C 14 14 30452 2 . U 15 15 30452 2 . G 16 16 30452 2 . G 17 17 30452 2 . G 18 18 30452 2 . A 19 19 30452 2 . G 20 20 30452 2 . C 21 21 30452 2 . U 22 22 30452 2 . C 23 23 30452 2 . U 24 24 30452 2 . C 25 25 30452 2 . U 26 26 30452 2 . G 27 27 30452 2 . C 28 28 30452 2 . C 29 29 30452 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 30452 _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 . 32630 . . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30452 1 2 2 $entity_2 . 32630 . . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30452 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 30452 _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 . 'recombinant technology' 'synthetic construct' . . 32630 . . . . . . . . . . . . 30452 1 2 2 $entity_2 . 'recombinant technology' 'synthetic construct' . . 32630 . . . . . . . . . . . . 30452 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_4J5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4J5 _Chem_comp.Entry_ID 30452 _Chem_comp.ID 4J5 _Chem_comp.Provenance PDB _Chem_comp.Name amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 4J5 _Chem_comp.PDB_code 4J5 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-10-09 _Chem_comp.Modified_date 2015-10-09 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4J5 _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H12N4O2/c6-3(4(10)11)1-2-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ARG _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H13 N4 O2' _Chem_comp.Formula_weight 161.182 _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 2N7W _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 C(CNC(=[NH2+])N)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 30452 4J5 C(CNC(=[NH2+])N)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30452 4J5 IFPQOXNWLSRZKX-VKHMYHEASA-O InChIKey InChI 1.03 30452 4J5 InChI=1S/C5H12N4O2/c6-3(4(10)11)1-2-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1 InChI InChI 1.03 30452 4J5 N[C@@H](CCNC(N)=[NH2+])C(O)=O SMILES_CANONICAL CACTVS 3.385 30452 4J5 N[CH](CCNC(N)=[NH2+])C(O)=O SMILES CACTVS 3.385 30452 4J5 OC(=O)C(N)CCNC(=[N@H2+])N SMILES ACDLabs 12.01 30452 4J5 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 [azanyl-[[(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30452 4J5 amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 12.01 30452 4J5 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 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 1.970 . -6.479 . -1.911 . -3.361 -1.280 -0.814 1 . 30452 4J5 C C C C . C . . N 0 . . . 1 no no . . . . 3.001 . -5.997 . -1.221 . -2.948 -0.253 -0.055 2 . 30452 4J5 N N N N . N . . N 0 . . . 1 no no . . . . 4.796 . -4.404 . -1.762 . -1.641 1.773 0.252 3 . 30452 4J5 O O O O . O . . N 0 . . . 1 no no . . . . 2.960 . -5.791 . -0.007 . -3.619 0.116 0.880 4 . 30452 4J5 CA CA CA CA . C . . S 0 . . . 1 no no . . . . 4.270 . -5.732 . -2.016 . -1.648 0.441 -0.368 5 . 30452 4J5 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 5.305 . -6.781 . -1.634 . -0.483 -0.384 0.183 6 . 30452 4J5 ND ND ND ND . N . . N 0 . . . 1 no no . . . . 7.369 . -6.278 . -0.399 . 1.956 -0.536 0.286 7 . 30452 4J5 CE CE CE CE . C . . N 0 . . . 1 no no . . . . 7.921 . -5.064 . -0.428 . 3.245 -0.155 0.032 8 . 30452 4J5 CG CG CG CG . C . . N 0 . . . 1 no no . . . . 5.925 . -6.464 . -0.265 . 0.841 0.254 -0.242 9 . 30452 4J5 HH11 HH11 HH11 HH11 . H . . N 0 . . . 0 no no . . . . 9.631 . -4.035 . -0.578 . 5.172 -0.604 0.332 10 . 30452 4J5 NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 9.213 . -4.943 . -0.563 . 4.258 -0.874 0.512 10 . 30452 4J5 NH2 NH2 NH2 NH2 . N . . N 1 . . . 1 no no . . . . 7.182 . -3.994 . -0.313 . 3.486 0.934 -0.695 11 . 30452 4J5 H H H H . H . . N 0 . . . 1 no no . . . . 5.628 . -4.266 . -2.300 . -1.738 1.705 1.254 12 . 30452 4J5 HA HA HA HA . H . . N 0 . . . 1 no no . . . . 4.042 . -5.839 . -3.087 . -1.541 0.543 -1.448 13 . 30452 4J5 HD HD HD HD . H . . N 0 . . . 1 no no . . . . 7.959 . -7.082 . -0.471 . 1.780 -1.330 0.815 14 . 30452 4J5 HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 4.820 . -7.767 . -1.590 . -0.540 -0.412 1.271 15 . 30452 4J5 HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 6.100 . -6.797 . -2.395 . -0.540 -1.400 -0.209 16 . 30452 4J5 HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 5.728 . -7.297 . 0.426 . 0.898 0.281 -1.330 17 . 30452 4J5 HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 5.475 . -5.543 . 0.134 . 0.897 1.269 0.150 18 . 30452 4J5 HH12 HH12 HH12 HH12 . H . . N 0 . . . 0 no no . . . . 9.785 . -5.758 . -0.652 . 4.082 -1.667 1.041 20 . 30452 4J5 HH21 HH21 HH21 HH21 . H . . N 0 . . . 0 no no . . . . 6.191 . -4.080 . -0.209 . 2.748 1.457 -1.045 21 . 30452 4J5 HH22 HH22 HH22 HH22 . H . . N 0 . . . 0 no no . . . . 7.607 . -3.089 . -0.329 . 4.400 1.204 -0.875 22 . 30452 4J5 HNA HNA HNA HNA . H . . N 0 . . . 1 no yes . . . . 4.114 . -3.720 . -2.021 . -0.807 2.283 0.003 23 . 30452 4J5 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 1.237 . -6.626 . -1.325 . -4.201 -1.694 -0.574 24 . 30452 4J5 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 O C no N 1 . 30452 4J5 2 . SING CA C no N 2 . 30452 4J5 3 . SING C OXT no N 3 . 30452 4J5 4 . SING CA N no N 4 . 30452 4J5 5 . SING N H no N 5 . 30452 4J5 6 . SING N HNA no N 6 . 30452 4J5 7 . SING OXT HXT no N 7 . 30452 4J5 8 . SING HA CA no N 8 . 30452 4J5 9 . SING CA CB no N 9 . 30452 4J5 10 . SING HB2 CB no N 10 . 30452 4J5 11 . SING CB HB3 no N 11 . 30452 4J5 12 . SING CB CG no N 12 . 30452 4J5 13 . SING HD ND no N 13 . 30452 4J5 14 . SING CE ND no N 14 . 30452 4J5 15 . SING ND CG no N 15 . 30452 4J5 16 . SING NH1 CE no N 16 . 30452 4J5 17 . DOUB CE NH2 no N 17 . 30452 4J5 18 . SING CG HG3 no N 18 . 30452 4J5 19 . SING CG HG2 no N 19 . 30452 4J5 20 . SING HH11 NH1 no N 20 . 30452 4J5 21 . SING HH12 NH1 no N 21 . 30452 4J5 22 . SING HH22 NH2 no N 22 . 30452 4J5 23 . SING NH2 HH21 no N 23 . 30452 4J5 stop_ save_ save_chem_comp_DAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAB _Chem_comp.Entry_ID 30452 _Chem_comp.ID DAB _Chem_comp.Provenance PDB _Chem_comp.Name '2,4-DIAMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code DAB _Chem_comp.PDB_code DAB _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 A _Chem_comp.Three_letter_code DAB _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _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 'C4 H10 N2 O2' _Chem_comp.Formula_weight 118.134 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1B4H _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 C(CN)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30452 DAB C(CN)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30452 DAB InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 InChI InChI 1.03 30452 DAB NCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30452 DAB NCC[CH](N)C(O)=O SMILES CACTVS 3.341 30452 DAB O=C(O)C(N)CCN SMILES ACDLabs 10.04 30452 DAB OGNSCSPNOLGXSM-VKHMYHEASA-N InChIKey InChI 1.03 30452 DAB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30452 DAB '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30452 DAB 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 . . . . 5.023 . 19.617 . 15.440 . -1.730 0.370 -0.144 1 . 30452 DAB CA CA CA CA . C . . S 0 . . . 1 no no . . . . 3.913 . 20.238 . 16.167 . -0.275 0.523 -0.275 2 . 30452 DAB C C C C . C . . N 0 . . . 1 no no . . . . 2.618 . 20.237 . 15.378 . 0.171 -0.036 -1.601 3 . 30452 DAB O O O O . O . . N 0 . . . 1 no no . . . . 2.614 . 20.486 . 14.180 . -0.437 -0.949 -2.107 4 . 30452 DAB CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.246 . 21.725 . 16.419 . 0.421 -0.231 0.857 5 . 30452 DAB CG CG CG CG . C . . N 0 . . . 1 no no . . . . 5.328 . 21.739 . 17.514 . -0.032 0.337 2.203 6 . 30452 DAB ND ND ND ND . N . . N 0 . . . 1 no no . . . . 4.895 . 21.609 . 18.856 . 0.636 -0.388 3.292 7 . 30452 DAB OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 1.527 . 19.883 . 16.072 . 1.245 0.479 -2.220 8 . 30452 DAB H H H 1HN . H . . N 0 . . . 1 no no . . . . 5.894 . 19.617 . 15.970 . -1.969 0.660 0.791 9 . 30452 DAB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 5.151 . 20.054 . 14.527 . -1.923 -0.618 -0.200 10 . 30452 DAB HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.782 . 19.647 . 17.103 . -0.015 1.581 -0.221 11 . 30452 DAB HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 4.540 . 22.277 . 15.496 . 1.500 -0.117 0.760 12 . 30452 DAB HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.353 . 22.344 . 16.668 . 0.161 -1.288 0.803 13 . 30452 DAB HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 6.088 . 20.954 . 17.292 . -1.112 0.223 2.301 14 . 30452 DAB HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 5.945 . 22.661 . 17.412 . 0.227 1.394 2.257 15 . 30452 DAB HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . 5.611 . 21.618 . 19.581 . 0.309 0.018 4.155 16 . 30452 DAB HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . 4.329 . 20.765 . 18.949 . 0.288 -1.334 3.266 17 . 30452 DAB HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 0.715 . 19.882 . 15.577 . 1.531 0.120 -3.071 18 . 30452 DAB 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 . 30452 DAB 2 . SING N H no N 2 . 30452 DAB 3 . SING N H2 no N 3 . 30452 DAB 4 . SING CA C no N 4 . 30452 DAB 5 . SING CA CB no N 5 . 30452 DAB 6 . SING CA HA no N 6 . 30452 DAB 7 . DOUB C O no N 7 . 30452 DAB 8 . SING C OXT no N 8 . 30452 DAB 9 . SING CB CG no N 9 . 30452 DAB 10 . SING CB HB2 no N 10 . 30452 DAB 11 . SING CB HB3 no N 11 . 30452 DAB 12 . SING CG ND no N 12 . 30452 DAB 13 . SING CG HG2 no N 13 . 30452 DAB 14 . SING CG HG3 no N 14 . 30452 DAB 15 . SING ND HD1 no N 15 . 30452 DAB 16 . SING ND HD2 no N 16 . 30452 DAB 17 . SING OXT HXT no N 17 . 30452 DAB stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 30452 _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.Atom_nomenclature_source . _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 30452 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30452 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 30452 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30452 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30452 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30452 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30452 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 30452 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30452 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 . 30452 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30452 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30452 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30452 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30452 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30452 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30452 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 30452 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30452 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30452 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30452 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30452 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30452 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30452 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30452 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30452 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30452 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 . 30452 DPR 2 . SING N CD no N 2 . 30452 DPR 3 . SING N H no N 3 . 30452 DPR 4 . SING CA CB no N 4 . 30452 DPR 5 . SING CA C no N 5 . 30452 DPR 6 . SING CA HA no N 6 . 30452 DPR 7 . SING CB CG no N 7 . 30452 DPR 8 . SING CB HB2 no N 8 . 30452 DPR 9 . SING CB HB3 no N 9 . 30452 DPR 10 . SING CG CD no N 10 . 30452 DPR 11 . SING CG HG2 no N 11 . 30452 DPR 12 . SING CG HG3 no N 12 . 30452 DPR 13 . SING CD HD2 no N 13 . 30452 DPR 14 . SING CD HD3 no N 14 . 30452 DPR 15 . DOUB C O no N 15 . 30452 DPR 16 . SING C OXT no N 16 . 30452 DPR 17 . SING OXT HXT no N 17 . 30452 DPR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30452 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.7 mM DAB-VAL-ARG-THR-ARG-LYS-GLY-ARG-ARG-ILE-NOR-ILE-DPR-PRO, 1.2 mM RNA (29-MER), 0.01 mM EDTA, 20 mM potassium phosphate, 10 mM sodium chloride, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DAB-VAL-ARG-THR-ARG-LYS-GLY-ARG-ARG-ILE-NOR-ILE-DPR-PRO 'natural abundance' 1 $assembly 1 $entity_1 . . 1.7 . . mM . . . . 30452 1 2 'RNA (29-MER)' 'natural abundance' 1 $assembly 2 $entity_2 . . 1.2 . . mM . . . . 30452 1 3 EDTA 'natural abundance' . . . . . . 0.01 . . mM . . . . 30452 1 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30452 1 5 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30452 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30452 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.7 mM DAB-VAL-ARG-THR-ARG-LYS-GLY-ARG-ARG-ILE-NOR-ILE-DPR-PRO, 1.2 mM RNA (29-MER), 0.01 mM EDTA, 20 mM potassium phosphate, 10 mM sodium chloride, 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 DAB-VAL-ARG-THR-ARG-LYS-GLY-ARG-ARG-ILE-NOR-ILE-DPR-PRO 'natural abundance' 1 $assembly 1 $entity_1 . . 1.7 . . mM . . . . 30452 2 2 'RNA (29-MER)' 'natural abundance' 1 $assembly 2 $entity_2 . . 1.2 . . mM . . . . 30452 2 3 EDTA 'natural abundance' . . . . . . 0.01 . . mM . . . . 30452 2 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30452 2 5 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30452 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30452 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.5 mM DAB-VAL-ARG-THR-ARG-LYS-GLY-ARG-ARG-ILE-NOR-ILE-DPR-PRO, 1.0 mM [U-99% 13C; U-99% 15N] RNA (29-MER), 0.01 mM EDTA, 20 mM potassium phosphate, 10 mM sodium chloride, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DAB-VAL-ARG-THR-ARG-LYS-GLY-ARG-ARG-ILE-NOR-ILE-DPR-PRO 'natural abundance' 1 $assembly 1 $entity_1 . . 1.5 . . mM . . . . 30452 3 2 'RNA (29-MER)' '[U-99% 13C; U-99% 15N]' 1 $assembly 2 $entity_2 . . 1.0 . . mM . . . . 30452 3 3 EDTA 'natural abundance' . . . . . . 0.01 . . mM . . . . 30452 3 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30452 3 5 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30452 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30452 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.5 mM DAB-VAL-ARG-THR-ARG-LYS-GLY-ARG-ARG-ILE-NOR-ILE-DPR-PRO, 1.0 mM [U-99% 13C; U-99% 15N] RNA (29-MER), 0.01 mM EDTA, 20 mM potassium phosphate, 10 mM sodium chloride, 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 DAB-VAL-ARG-THR-ARG-LYS-GLY-ARG-ARG-ILE-NOR-ILE-DPR-PRO 'natural abundance' 1 $assembly 1 $entity_1 . . 1.5 . . mM . . . . 30452 4 2 'RNA (29-MER)' '[U-99% 13C; U-99% 15N]' 1 $assembly 2 $entity_2 . . 1.0 . . mM . . . . 30452 4 3 EDTA 'natural abundance' . . . . . . 0.01 . . mM . . . . 30452 4 4 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30452 4 5 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30452 4 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 30452 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 30 . mM 30452 1 pH 6.5 . pH 30452 1 pressure 1 . atm 30452 1 temperature 277 . K 30452 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30452 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 30 . mM 30452 2 pH 6.5 . pH 30452 2 pressure 1 . atm 30452 2 temperature 303 . K 30452 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30452 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30452 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30452 1 . 'structure calculation' 30452 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30452 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30452 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30452 2 . 'peak picking' 30452 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30452 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30452 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30452 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30452 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 500 . . . 30452 1 2 NMR_spectrometer_2 Bruker AvanceII . 600 . . . 30452 1 3 NMR_spectrometer_3 Bruker AvanceIII . 800 . . . 30452 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 30452 _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-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30452 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30452 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30452 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30452 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30452 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30452 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30452 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 30452 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30452 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30452 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30452 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 30452 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'high_temp sample conditions were also used.' _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-15N HSQC' . . . 30452 1 2 '2D 1H-1H TOCSY' . . . 30452 1 3 '2D 1H-1H NOESY' . . . 30452 1 4 '2D 1H-1H NOESY' . . . 30452 1 5 '2D 1H-13C HSQC' . . . 30452 1 6 '3D 1H-15N NOESY' . . . 30452 1 7 '3D 1H-13C NOESY' . . . 30452 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 . 2 2 1 1 G H1 H 1 12 . . . . . . . B 17 G H1 . 30452 1 2 . 2 2 1 1 G H1' H 1 5.78 . . . . . . . B 17 G H1' . 30452 1 3 . 2 2 1 1 G H3' H 1 4.69 . . . . . . . B 17 G H3' . 30452 1 4 . 2 2 1 1 G H4' H 1 4.53 . . . . . . . B 17 G H4' . 30452 1 5 . 2 2 1 1 G H5' H 1 4.36 . . . . . . . B 17 G H5' . 30452 1 6 . 2 2 1 1 G H5'' H 1 4.21 . . . . . . . B 17 G H5'' . 30452 1 7 . 2 2 1 1 G H8 H 1 8.08 . . . . . . . B 17 G H8 . 30452 1 8 . 2 2 1 1 G C1' C 13 90.84 . . . . . . . B 17 G C1' . 30452 1 9 . 2 2 1 1 G C2' C 13 74.2 . . . . . . . B 17 G C2' . 30452 1 10 . 2 2 1 1 G C4' C 13 83.62 . . . . . . . B 17 G C4' . 30452 1 11 . 2 2 1 1 G C5' C 13 67.43 . . . . . . . B 17 G C5' . 30452 1 12 . 2 2 1 1 G C8 C 13 138.98 . . . . . . . B 17 G C8 . 30452 1 13 . 2 2 1 1 G N1 N 15 147.4 . . . . . . . B 17 G N1 . 30452 1 14 . 2 2 1 1 G HO2' H 1 4.9 . . . . . . . B 17 G HO2' . 30452 1 15 . 2 2 2 2 G H1 H 1 13.3 . . . . . . . B 18 G H1 . 30452 1 16 . 2 2 2 2 G H1' H 1 5.87 . . . . . . . B 18 G H1' . 30452 1 17 . 2 2 2 2 G H3' H 1 4.51 . . . . . . . B 18 G H3' . 30452 1 18 . 2 2 2 2 G H4' H 1 4.46 . . . . . . . B 18 G H4' . 30452 1 19 . 2 2 2 2 G H5' H 1 4.23 . . . . . . . B 18 G H5' . 30452 1 20 . 2 2 2 2 G H5'' H 1 4.39 . . . . . . . B 18 G H5'' . 30452 1 21 . 2 2 2 2 G H8 H 1 7.59 . . . . . . . B 18 G H8 . 30452 1 22 . 2 2 2 2 G H21 H 1 7.61 . . . . . . . B 18 G H21 . 30452 1 23 . 2 2 2 2 G H22 H 1 6.06 . . . . . . . B 18 G H22 . 30452 1 24 . 2 2 2 2 G C1' C 13 92.97 . . . . . . . B 18 G C1' . 30452 1 25 . 2 2 2 2 G C2' C 13 75.29 . . . . . . . B 18 G C2' . 30452 1 26 . 2 2 2 2 G C3' C 13 73.26 . . . . . . . B 18 G C3' . 30452 1 27 . 2 2 2 2 G C4' C 13 81.72 . . . . . . . B 18 G C4' . 30452 1 28 . 2 2 2 2 G C5' C 13 69.01 . . . . . . . B 18 G C5' . 30452 1 29 . 2 2 2 2 G C8 C 13 136.78 . . . . . . . B 18 G C8 . 30452 1 30 . 2 2 2 2 G N1 N 15 148.2 . . . . . . . B 18 G N1 . 30452 1 31 . 2 2 2 2 G HO2' H 1 4.54 . . . . . . . B 18 G HO2' . 30452 1 32 . 2 2 3 3 C H1' H 1 5.5 . . . . . . . B 19 C H1' . 30452 1 33 . 2 2 3 3 C H3' H 1 4.46 . . . . . . . B 19 C H3' . 30452 1 34 . 2 2 3 3 C H4' H 1 4.41 . . . . . . . B 19 C H4' . 30452 1 35 . 2 2 3 3 C H5 H 1 5.21 . . . . . . . B 19 C H5 . 30452 1 36 . 2 2 3 3 C H5' H 1 4.58 . . . . . . . B 19 C H5' . 30452 1 37 . 2 2 3 3 C H5'' H 1 5.22 . . . . . . . B 19 C H5'' . 30452 1 38 . 2 2 3 3 C H6 H 1 7.58 . . . . . . . B 19 C H6 . 30452 1 39 . 2 2 3 3 C H41 H 1 8.38 . . . . . . . B 19 C H41 . 30452 1 40 . 2 2 3 3 C H42 H 1 6.84 . . . . . . . B 19 C H42 . 30452 1 41 . 2 2 3 3 C C1' C 13 93.9 . . . . . . . B 19 C C1' . 30452 1 42 . 2 2 3 3 C C2' C 13 75.45 . . . . . . . B 19 C C2' . 30452 1 43 . 2 2 3 3 C C3' C 13 72.03 . . . . . . . B 19 C C3' . 30452 1 44 . 2 2 3 3 C C4' C 13 81.93 . . . . . . . B 19 C C4' . 30452 1 45 . 2 2 3 3 C C5 C 13 97.41 . . . . . . . B 19 C C5 . 30452 1 46 . 2 2 3 3 C C5' C 13 64.63 . . . . . . . B 19 C C5' . 30452 1 47 . 2 2 3 3 C C6 C 13 140.65 . . . . . . . B 19 C C6 . 30452 1 48 . 2 2 3 3 C HO2' H 1 4.57 . . . . . . . B 19 C HO2' . 30452 1 49 . 2 2 4 4 A H1' H 1 5.91 . . . . . . . B 20 A H1' . 30452 1 50 . 2 2 4 4 A H2 H 1 6.84 . . . . . . . B 20 A H2 . 30452 1 51 . 2 2 4 4 A H4' H 1 4.49 . . . . . . . B 20 A H4' . 30452 1 52 . 2 2 4 4 A H5' H 1 4.45 . . . . . . . B 20 A H5' . 30452 1 53 . 2 2 4 4 A H5'' H 1 4.47 . . . . . . . B 20 A H5'' . 30452 1 54 . 2 2 4 4 A H8 H 1 7.88 . . . . . . . B 20 A H8 . 30452 1 55 . 2 2 4 4 A H61 H 1 7.73 . . . . . . . B 20 A H61 . 30452 1 56 . 2 2 4 4 A H62 H 1 6.23 . . . . . . . B 20 A H62 . 30452 1 57 . 2 2 4 4 A C1' C 13 93.03 . . . . . . . B 20 A C1' . 30452 1 58 . 2 2 4 4 A C2 C 13 152.13 . . . . . . . B 20 A C2 . 30452 1 59 . 2 2 4 4 A C2' C 13 75.99 . . . . . . . B 20 A C2' . 30452 1 60 . 2 2 4 4 A C4' C 13 81.91 . . . . . . . B 20 A C4' . 30452 1 61 . 2 2 4 4 A C5' C 13 65.9 . . . . . . . B 20 A C5' . 30452 1 62 . 2 2 4 4 A C8 C 13 139.28 . . . . . . . B 20 A C8 . 30452 1 63 . 2 2 4 4 A HO2' H 1 4.63 . . . . . . . B 20 A HO2' . 30452 1 64 . 2 2 5 5 G H1 H 1 12.52 . . . . . . . B 21 G H1 . 30452 1 65 . 2 2 5 5 G H1' H 1 5.58 . . . . . . . B 21 G H1' . 30452 1 66 . 2 2 5 5 G H3' H 1 4.44 . . . . . . . B 21 G H3' . 30452 1 67 . 2 2 5 5 G H4' H 1 4.43 . . . . . . . B 21 G H4' . 30452 1 68 . 2 2 5 5 G H5' H 1 4.45 . . . . . . . B 21 G H5' . 30452 1 69 . 2 2 5 5 G H5'' H 1 4.03 . . . . . . . B 21 G H5'' . 30452 1 70 . 2 2 5 5 G H8 H 1 7.06 . . . . . . . B 21 G H8 . 30452 1 71 . 2 2 5 5 G H21 H 1 7.95 . . . . . . . B 21 G H21 . 30452 1 72 . 2 2 5 5 G H22 H 1 6.04 . . . . . . . B 21 G H22 . 30452 1 73 . 2 2 5 5 G C1' C 13 92.47 . . . . . . . B 21 G C1' . 30452 1 74 . 2 2 5 5 G C2' C 13 75.98 . . . . . . . B 21 G C2' . 30452 1 75 . 2 2 5 5 G C3' C 13 72.31 . . . . . . . B 21 G C3' . 30452 1 76 . 2 2 5 5 G C4' C 13 81.63 . . . . . . . B 21 G C4' . 30452 1 77 . 2 2 5 5 G C5' C 13 65.2 . . . . . . . B 21 G C5' . 30452 1 78 . 2 2 5 5 G C8 C 13 135.4 . . . . . . . B 21 G C8 . 30452 1 79 . 2 2 5 5 G N1 N 15 146.5 . . . . . . . B 21 G N1 . 30452 1 80 . 2 2 5 5 G HO2' H 1 4.37 . . . . . . . B 21 G HO2' . 30452 1 81 . 2 2 6 6 A H1' H 1 5.94 . . . . . . . B 22 A H1' . 30452 1 82 . 2 2 6 6 A H2 H 1 7.05 . . . . . . . B 22 A H2 . 30452 1 83 . 2 2 6 6 A H3' H 1 4.63 . . . . . . . B 22 A H3' . 30452 1 84 . 2 2 6 6 A H4' H 1 4.39 . . . . . . . B 22 A H4' . 30452 1 85 . 2 2 6 6 A H5' H 1 4.58 . . . . . . . B 22 A H5' . 30452 1 86 . 2 2 6 6 A H5'' H 1 4.11 . . . . . . . B 22 A H5'' . 30452 1 87 . 2 2 6 6 A H8 H 1 7.78 . . . . . . . B 22 A H8 . 30452 1 88 . 2 2 6 6 A H61 H 1 8.09 . . . . . . . B 22 A H61 . 30452 1 89 . 2 2 6 6 A H62 H 1 6.32 . . . . . . . B 22 A H62 . 30452 1 90 . 2 2 6 6 A C1' C 13 92.62 . . . . . . . B 22 A C1' . 30452 1 91 . 2 2 6 6 A C2 C 13 154.02 . . . . . . . B 22 A C2 . 30452 1 92 . 2 2 6 6 A C2' C 13 75.49 . . . . . . . B 22 A C2' . 30452 1 93 . 2 2 6 6 A C3' C 13 72.52 . . . . . . . B 22 A C3' . 30452 1 94 . 2 2 6 6 A C4' C 13 81.79 . . . . . . . B 22 A C4' . 30452 1 95 . 2 2 6 6 A C5' C 13 64.59 . . . . . . . B 22 A C5' . 30452 1 96 . 2 2 6 6 A C8 C 13 138.97 . . . . . . . B 22 A C8 . 30452 1 97 . 2 2 6 6 A HO2' H 1 4.28 . . . . . . . B 22 A HO2' . 30452 1 98 . 2 2 7 7 U H1' H 1 5.88 . . . . . . . B 23 U H1' . 30452 1 99 . 2 2 7 7 U H3 H 1 14.16 . . . . . . . B 23 U H3 . 30452 1 100 . 2 2 7 7 U H4' H 1 4.73 . . . . . . . B 23 U H4' . 30452 1 101 . 2 2 7 7 U H5 H 1 4.98 . . . . . . . B 23 U H5 . 30452 1 102 . 2 2 7 7 U H5' H 1 4.51 . . . . . . . B 23 U H5' . 30452 1 103 . 2 2 7 7 U H5'' H 1 4.32 . . . . . . . B 23 U H5'' . 30452 1 104 . 2 2 7 7 U H6 H 1 7.83 . . . . . . . B 23 U H6 . 30452 1 105 . 2 2 7 7 U C1' C 13 90.63 . . . . . . . B 23 U C1' . 30452 1 106 . 2 2 7 7 U C2' C 13 75.21 . . . . . . . B 23 U C2' . 30452 1 107 . 2 2 7 7 U C4' C 13 83.7 . . . . . . . B 23 U C4' . 30452 1 108 . 2 2 7 7 U C5 C 13 102.33 . . . . . . . B 23 U C5 . 30452 1 109 . 2 2 7 7 U C5' C 13 70.56 . . . . . . . B 23 U C5' . 30452 1 110 . 2 2 7 7 U C6 C 13 145.09 . . . . . . . B 23 U C6 . 30452 1 111 . 2 2 7 7 U N3 N 15 161.5 . . . . . . . B 23 U N3 . 30452 1 112 . 2 2 7 7 U HO2' H 1 5.05 . . . . . . . B 23 U HO2' . 30452 1 113 . 2 2 8 8 C H1' H 1 6.02 . . . . . . . B 24 C H1' . 30452 1 114 . 2 2 8 8 C H3' H 1 4.76 . . . . . . . B 24 C H3' . 30452 1 115 . 2 2 8 8 C H4' H 1 4.39 . . . . . . . B 24 C H4' . 30452 1 116 . 2 2 8 8 C H5 H 1 6.03 . . . . . . . B 24 C H5 . 30452 1 117 . 2 2 8 8 C H6 H 1 7.83 . . . . . . . B 24 C H6 . 30452 1 118 . 2 2 8 8 C C1' C 13 91.58 . . . . . . . B 24 C C1' . 30452 1 119 . 2 2 8 8 C C2' C 13 75.88 . . . . . . . B 24 C C2' . 30452 1 120 . 2 2 8 8 C C3' C 13 74.86 . . . . . . . B 24 C C3' . 30452 1 121 . 2 2 8 8 C C4' C 13 84.01 . . . . . . . B 24 C C4' . 30452 1 122 . 2 2 8 8 C C5 C 13 99.44 . . . . . . . B 24 C C5 . 30452 1 123 . 2 2 8 8 C C6 C 13 144.15 . . . . . . . B 24 C C6 . 30452 1 124 . 2 2 8 8 C HO2' H 1 4.39 . . . . . . . B 24 C HO2' . 30452 1 125 . 2 2 9 9 U H1' H 1 6.09 . . . . . . . B 25 U H1' . 30452 1 126 . 2 2 9 9 U H3' H 1 4.68 . . . . . . . B 25 U H3' . 30452 1 127 . 2 2 9 9 U H4' H 1 4.6 . . . . . . . B 25 U H4' . 30452 1 128 . 2 2 9 9 U H5 H 1 5.91 . . . . . . . B 25 U H5 . 30452 1 129 . 2 2 9 9 U H5' H 1 4.24 . . . . . . . B 25 U H5' . 30452 1 130 . 2 2 9 9 U H5'' H 1 4.17 . . . . . . . B 25 U H5'' . 30452 1 131 . 2 2 9 9 U H6 H 1 7.92 . . . . . . . B 25 U H6 . 30452 1 132 . 2 2 9 9 U C1' C 13 90.24 . . . . . . . B 25 U C1' . 30452 1 133 . 2 2 9 9 U C2' C 13 75.83 . . . . . . . B 25 U C2' . 30452 1 134 . 2 2 9 9 U C3' C 13 77.36 . . . . . . . B 25 U C3' . 30452 1 135 . 2 2 9 9 U C4' C 13 85.52 . . . . . . . B 25 U C4' . 30452 1 136 . 2 2 9 9 U C5 C 13 105.43 . . . . . . . B 25 U C5 . 30452 1 137 . 2 2 9 9 U C5' C 13 67.97 . . . . . . . B 25 U C5' . 30452 1 138 . 2 2 9 9 U C6 C 13 144.25 . . . . . . . B 25 U C6 . 30452 1 139 . 2 2 9 9 U HO2' H 1 4.44 . . . . . . . B 25 U HO2' . 30452 1 140 . 2 2 10 10 G H1 H 1 12.65 . . . . . . . B 26 G H1 . 30452 1 141 . 2 2 10 10 G H1' H 1 5.94 . . . . . . . B 26 G H1' . 30452 1 142 . 2 2 10 10 G H8 H 1 7.8 . . . . . . . B 26 G H8 . 30452 1 143 . 2 2 10 10 G H21 H 1 8.08 . . . . . . . B 26 G H21 . 30452 1 144 . 2 2 10 10 G H22 H 1 5.87 . . . . . . . B 26 G H22 . 30452 1 145 . 2 2 10 10 G C1' C 13 94.51 . . . . . . . B 26 G C1' . 30452 1 146 . 2 2 10 10 G C2' C 13 75.47 . . . . . . . B 26 G C2' . 30452 1 147 . 2 2 10 10 G C8 C 13 138.02 . . . . . . . B 26 G C8 . 30452 1 148 . 2 2 10 10 G N1 N 15 147.3 . . . . . . . B 26 G N1 . 30452 1 149 . 2 2 10 10 G HO2' H 1 5.01 . . . . . . . B 26 G HO2' . 30452 1 150 . 2 2 11 11 A H1' H 1 5.97 . . . . . . . B 27 A H1' . 30452 1 151 . 2 2 11 11 A H2 H 1 7.38 . . . . . . . B 27 A H2 . 30452 1 152 . 2 2 11 11 A H2' H 1 4.65 . . . . . . . B 27 A H2' . 30452 1 153 . 2 2 11 11 A H3' H 1 4.62 . . . . . . . B 27 A H3' . 30452 1 154 . 2 2 11 11 A H4' H 1 4.57 . . . . . . . B 27 A H4' . 30452 1 155 . 2 2 11 11 A H5' H 1 4.68 . . . . . . . B 27 A H5' . 30452 1 156 . 2 2 11 11 A H5'' H 1 4.14 . . . . . . . B 27 A H5'' . 30452 1 157 . 2 2 11 11 A H8 H 1 7.88 . . . . . . . B 27 A H8 . 30452 1 158 . 2 2 11 11 A H61 H 1 7.83 . . . . . . . B 27 A H61 . 30452 1 159 . 2 2 11 11 A H62 H 1 6.52 . . . . . . . B 27 A H62 . 30452 1 160 . 2 2 11 11 A C1' C 13 93.24 . . . . . . . B 27 A C1' . 30452 1 161 . 2 2 11 11 A C2 C 13 153.53 . . . . . . . B 27 A C2 . 30452 1 162 . 2 2 11 11 A C2' C 13 75.5 . . . . . . . B 27 A C2' . 30452 1 163 . 2 2 11 11 A C3' C 13 73.26 . . . . . . . B 27 A C3' . 30452 1 164 . 2 2 11 11 A C4' C 13 81.97 . . . . . . . B 27 A C4' . 30452 1 165 . 2 2 11 11 A C5' C 13 65.03 . . . . . . . B 27 A C5' . 30452 1 166 . 2 2 11 11 A C8 C 13 139.73 . . . . . . . B 27 A C8 . 30452 1 167 . 2 2 11 11 A HO2' H 1 6.62 . . . . . . . B 27 A HO2' . 30452 1 168 . 2 2 12 12 G H1 H 1 13.72 . . . . . . . B 28 G H1 . 30452 1 169 . 2 2 12 12 G H1' H 1 5.88 . . . . . . . B 28 G H1' . 30452 1 170 . 2 2 12 12 G H3' H 1 4.51 . . . . . . . B 28 G H3' . 30452 1 171 . 2 2 12 12 G H4' H 1 4.46 . . . . . . . B 28 G H4' . 30452 1 172 . 2 2 12 12 G H5' H 1 4.38 . . . . . . . B 28 G H5' . 30452 1 173 . 2 2 12 12 G H5'' H 1 4.24 . . . . . . . B 28 G H5'' . 30452 1 174 . 2 2 12 12 G H8 H 1 7.62 . . . . . . . B 28 G H8 . 30452 1 175 . 2 2 12 12 G H21 H 1 8.77 . . . . . . . B 28 G H21 . 30452 1 176 . 2 2 12 12 G H22 H 1 6.38 . . . . . . . B 28 G H22 . 30452 1 177 . 2 2 12 12 G C1' C 13 92.64 . . . . . . . B 28 G C1' . 30452 1 178 . 2 2 12 12 G C2' C 13 75.33 . . . . . . . B 28 G C2' . 30452 1 179 . 2 2 12 12 G C3' C 13 73.27 . . . . . . . B 28 G C3' . 30452 1 180 . 2 2 12 12 G C4' C 13 81.73 . . . . . . . B 28 G C4' . 30452 1 181 . 2 2 12 12 G C5' C 13 69.01 . . . . . . . B 28 G C5' . 30452 1 182 . 2 2 12 12 G C8 C 13 136.04 . . . . . . . B 28 G C8 . 30452 1 183 . 2 2 12 12 G N1 N 15 147.8 . . . . . . . B 28 G N1 . 30452 1 184 . 2 2 12 12 G HO2' H 1 4.54 . . . . . . . B 28 G HO2' . 30452 1 185 . 2 2 13 13 C H1' H 1 5.45 . . . . . . . B 29 C H1' . 30452 1 186 . 2 2 13 13 C H3' H 1 4.29 . . . . . . . B 29 C H3' . 30452 1 187 . 2 2 13 13 C H5 H 1 5.14 . . . . . . . B 29 C H5 . 30452 1 188 . 2 2 13 13 C H5' H 1 4.52 . . . . . . . B 29 C H5' . 30452 1 189 . 2 2 13 13 C H5'' H 1 4.02 . . . . . . . B 29 C H5'' . 30452 1 190 . 2 2 13 13 C H6 H 1 7.42 . . . . . . . B 29 C H6 . 30452 1 191 . 2 2 13 13 C H41 H 1 8.33 . . . . . . . B 29 C H41 . 30452 1 192 . 2 2 13 13 C H42 H 1 6.87 . . . . . . . B 29 C H42 . 30452 1 193 . 2 2 13 13 C C1' C 13 94.17 . . . . . . . B 29 C C1' . 30452 1 194 . 2 2 13 13 C C2' C 13 75.38 . . . . . . . B 29 C C2' . 30452 1 195 . 2 2 13 13 C C3' C 13 72.16 . . . . . . . B 29 C C3' . 30452 1 196 . 2 2 13 13 C C5 C 13 97.16 . . . . . . . B 29 C C5 . 30452 1 197 . 2 2 13 13 C C5' C 13 64.56 . . . . . . . B 29 C C5' . 30452 1 198 . 2 2 13 13 C C6 C 13 140.37 . . . . . . . B 29 C C6 . 30452 1 199 . 2 2 13 13 C HO2' H 1 4.28 . . . . . . . B 29 C HO2' . 30452 1 200 . 2 2 14 14 C H1' H 1 5.66 . . . . . . . B 30 C H1' . 30452 1 201 . 2 2 14 14 C H3' H 1 4.36 . . . . . . . B 30 C H3' . 30452 1 202 . 2 2 14 14 C H4' H 1 4.3 . . . . . . . B 30 C H4' . 30452 1 203 . 2 2 14 14 C H5 H 1 5.47 . . . . . . . B 30 C H5 . 30452 1 204 . 2 2 14 14 C H6 H 1 7.62 . . . . . . . B 30 C H6 . 30452 1 205 . 2 2 14 14 C C1' C 13 93.09 . . . . . . . B 30 C C1' . 30452 1 206 . 2 2 14 14 C C2' C 13 75.97 . . . . . . . B 30 C C2' . 30452 1 207 . 2 2 14 14 C C3' C 13 73.68 . . . . . . . B 30 C C3' . 30452 1 208 . 2 2 14 14 C C4' C 13 82.71 . . . . . . . B 30 C C4' . 30452 1 209 . 2 2 14 14 C C5 C 13 98.23 . . . . . . . B 30 C C5 . 30452 1 210 . 2 2 14 14 C C6 C 13 141.39 . . . . . . . B 30 C C6 . 30452 1 211 . 2 2 14 14 C HO2' H 1 4.35 . . . . . . . B 30 C HO2' . 30452 1 212 . 2 2 15 15 U H1' H 1 5.47 . . . . . . . B 31 U H1' . 30452 1 213 . 2 2 15 15 U H3' H 1 4.41 . . . . . . . B 31 U H3' . 30452 1 214 . 2 2 15 15 U H4' H 1 4.19 . . . . . . . B 31 U H4' . 30452 1 215 . 2 2 15 15 U H5 H 1 5.6 . . . . . . . B 31 U H5 . 30452 1 216 . 2 2 15 15 U H6 H 1 7.62 . . . . . . . B 31 U H6 . 30452 1 217 . 2 2 15 15 U C1' C 13 92.57 . . . . . . . B 31 U C1' . 30452 1 218 . 2 2 15 15 U C2' C 13 75.52 . . . . . . . B 31 U C2' . 30452 1 219 . 2 2 15 15 U C3' C 13 72.03 . . . . . . . B 31 U C3' . 30452 1 220 . 2 2 15 15 U C4' C 13 83.98 . . . . . . . B 31 U C4' . 30452 1 221 . 2 2 15 15 U C5 C 13 104.53 . . . . . . . B 31 U C5 . 30452 1 222 . 2 2 15 15 U C6 C 13 142.21 . . . . . . . B 31 U C6 . 30452 1 223 . 2 2 15 15 U HO2' H 1 4.19 . . . . . . . B 31 U HO2' . 30452 1 224 . 2 2 16 16 G H1' H 1 5.41 . . . . . . . B 32 G H1' . 30452 1 225 . 2 2 16 16 G H3' H 1 4.56 . . . . . . . B 32 G H3' . 30452 1 226 . 2 2 16 16 G H4' H 1 4.1 . . . . . . . B 32 G H4' . 30452 1 227 . 2 2 16 16 G H5' H 1 3.89 . . . . . . . B 32 G H5' . 30452 1 228 . 2 2 16 16 G H5'' H 1 3.99 . . . . . . . B 32 G H5'' . 30452 1 229 . 2 2 16 16 G H8 H 1 7.65 . . . . . . . B 32 G H8 . 30452 1 230 . 2 2 16 16 G C1' C 13 89.57 . . . . . . . B 32 G C1' . 30452 1 231 . 2 2 16 16 G C2' C 13 78.15 . . . . . . . B 32 G C2' . 30452 1 232 . 2 2 16 16 G C3' C 13 72.04 . . . . . . . B 32 G C3' . 30452 1 233 . 2 2 16 16 G C4' C 13 85.27 . . . . . . . B 32 G C4' . 30452 1 234 . 2 2 16 16 G C5' C 13 67.73 . . . . . . . B 32 G C5' . 30452 1 235 . 2 2 16 16 G C8 C 13 140.73 . . . . . . . B 32 G C8 . 30452 1 236 . 2 2 16 16 G HO2' H 1 4.56 . . . . . . . B 32 G HO2' . 30452 1 237 . 2 2 17 17 G H1' H 1 5.66 . . . . . . . B 33 G H1' . 30452 1 238 . 2 2 17 17 G H4' H 1 4.24 . . . . . . . B 33 G H4' . 30452 1 239 . 2 2 17 17 G H8 H 1 7.32 . . . . . . . B 33 G H8 . 30452 1 240 . 2 2 17 17 G C1' C 13 89.59 . . . . . . . B 33 G C1' . 30452 1 241 . 2 2 17 17 G C2' C 13 75.29 . . . . . . . B 33 G C2' . 30452 1 242 . 2 2 17 17 G C4' C 13 84.98 . . . . . . . B 33 G C4' . 30452 1 243 . 2 2 17 17 G C8 C 13 139.63 . . . . . . . B 33 G C8 . 30452 1 244 . 2 2 17 17 G HO2' H 1 4.7 . . . . . . . B 33 G HO2' . 30452 1 245 . 2 2 18 18 G H1' H 1 5.89 . . . . . . . B 34 G H1' . 30452 1 246 . 2 2 18 18 G H4' H 1 4.53 . . . . . . . B 34 G H4' . 30452 1 247 . 2 2 18 18 G H8 H 1 7.9 . . . . . . . B 34 G H8 . 30452 1 248 . 2 2 18 18 G C1' C 13 88.49 . . . . . . . B 34 G C1' . 30452 1 249 . 2 2 18 18 G C2' C 13 75.67 . . . . . . . B 34 G C2' . 30452 1 250 . 2 2 18 18 G C4' C 13 84.7 . . . . . . . B 34 G C4' . 30452 1 251 . 2 2 18 18 G C8 C 13 138.4 . . . . . . . B 34 G C8 . 30452 1 252 . 2 2 18 18 G HO2' H 1 4.86 . . . . . . . B 34 G HO2' . 30452 1 253 . 2 2 19 19 A H1' H 1 6.09 . . . . . . . B 35 A H1' . 30452 1 254 . 2 2 19 19 A H2 H 1 8.16 . . . . . . . B 35 A H2 . 30452 1 255 . 2 2 19 19 A H3' H 1 4.88 . . . . . . . B 35 A H3' . 30452 1 256 . 2 2 19 19 A H4' H 1 4.55 . . . . . . . B 35 A H4' . 30452 1 257 . 2 2 19 19 A H5' H 1 4.34 . . . . . . . B 35 A H5' . 30452 1 258 . 2 2 19 19 A H8 H 1 8.43 . . . . . . . B 35 A H8 . 30452 1 259 . 2 2 19 19 A C1' C 13 89.42 . . . . . . . B 35 A C1' . 30452 1 260 . 2 2 19 19 A C2 C 13 155.53 . . . . . . . B 35 A C2 . 30452 1 261 . 2 2 19 19 A C2' C 13 77.12 . . . . . . . B 35 A C2' . 30452 1 262 . 2 2 19 19 A C3' C 13 76.14 . . . . . . . B 35 A C3' . 30452 1 263 . 2 2 19 19 A C4' C 13 85.93 . . . . . . . B 35 A C4' . 30452 1 264 . 2 2 19 19 A C5' C 13 68.32 . . . . . . . B 35 A C5' . 30452 1 265 . 2 2 19 19 A C8 C 13 142.2 . . . . . . . B 35 A C8 . 30452 1 266 . 2 2 19 19 A HO2' H 1 4.9 . . . . . . . B 35 A HO2' . 30452 1 267 . 2 2 20 20 G H1 H 1 13.08 . . . . . . . B 36 G H1 . 30452 1 268 . 2 2 20 20 G H1' H 1 5.78 . . . . . . . B 36 G H1' . 30452 1 269 . 2 2 20 20 G H3' H 1 4.48 . . . . . . . B 36 G H3' . 30452 1 270 . 2 2 20 20 G H4' H 1 4.52 . . . . . . . B 36 G H4' . 30452 1 271 . 2 2 20 20 G H5' H 1 4.54 . . . . . . . B 36 G H5' . 30452 1 272 . 2 2 20 20 G H5'' H 1 4.39 . . . . . . . B 36 G H5'' . 30452 1 273 . 2 2 20 20 G H8 H 1 7.57 . . . . . . . B 36 G H8 . 30452 1 274 . 2 2 20 20 G H21 H 1 8.77 . . . . . . . B 36 G H21 . 30452 1 275 . 2 2 20 20 G H22 H 1 6.25 . . . . . . . B 36 G H22 . 30452 1 276 . 2 2 20 20 G C1' C 13 92.89 . . . . . . . B 36 G C1' . 30452 1 277 . 2 2 20 20 G C3' C 13 72.14 . . . . . . . B 36 G C3' . 30452 1 278 . 2 2 20 20 G C4' C 13 82.6 . . . . . . . B 36 G C4' . 30452 1 279 . 2 2 20 20 G C5' C 13 64.65 . . . . . . . B 36 G C5' . 30452 1 280 . 2 2 20 20 G C8 C 13 137.01 . . . . . . . B 36 G C8 . 30452 1 281 . 2 2 20 20 G N1 N 15 148.4 . . . . . . . B 36 G N1 . 30452 1 282 . 2 2 21 21 C H1' H 1 5.59 . . . . . . . B 37 C H1' . 30452 1 283 . 2 2 21 21 C H4' H 1 4.44 . . . . . . . B 37 C H4' . 30452 1 284 . 2 2 21 21 C H5 H 1 5.17 . . . . . . . B 37 C H5 . 30452 1 285 . 2 2 21 21 C H5' H 1 4.53 . . . . . . . B 37 C H5' . 30452 1 286 . 2 2 21 21 C H5'' H 1 4.08 . . . . . . . B 37 C H5'' . 30452 1 287 . 2 2 21 21 C H6 H 1 7.84 . . . . . . . B 37 C H6 . 30452 1 288 . 2 2 21 21 C H41 H 1 8.79 . . . . . . . B 37 C H41 . 30452 1 289 . 2 2 21 21 C H42 H 1 6.98 . . . . . . . B 37 C H42 . 30452 1 290 . 2 2 21 21 C C1' C 13 94.13 . . . . . . . B 37 C C1' . 30452 1 291 . 2 2 21 21 C C2' C 13 75.38 . . . . . . . B 37 C C2' . 30452 1 292 . 2 2 21 21 C C4' C 13 82.15 . . . . . . . B 37 C C4' . 30452 1 293 . 2 2 21 21 C C5 C 13 96.9 . . . . . . . B 37 C C5 . 30452 1 294 . 2 2 21 21 C C5' C 13 64.47 . . . . . . . B 37 C C5' . 30452 1 295 . 2 2 21 21 C C6 C 13 141.5 . . . . . . . B 37 C C6 . 30452 1 296 . 2 2 21 21 C HO2' H 1 4.52 . . . . . . . B 37 C HO2' . 30452 1 297 . 2 2 22 22 U H1' H 1 5.67 . . . . . . . B 38 U H1' . 30452 1 298 . 2 2 22 22 U H3 H 1 14.37 . . . . . . . B 38 U H3 . 30452 1 299 . 2 2 22 22 U H3' H 1 4.41 . . . . . . . B 38 U H3' . 30452 1 300 . 2 2 22 22 U H4' H 1 4.36 . . . . . . . B 38 U H4' . 30452 1 301 . 2 2 22 22 U H5 H 1 5.4 . . . . . . . B 38 U H5 . 30452 1 302 . 2 2 22 22 U H5' H 1 4.5 . . . . . . . B 38 U H5' . 30452 1 303 . 2 2 22 22 U H5'' H 1 4.08 . . . . . . . B 38 U H5'' . 30452 1 304 . 2 2 22 22 U H6 H 1 7.71 . . . . . . . B 38 U H6 . 30452 1 305 . 2 2 22 22 U C1' C 13 93.27 . . . . . . . B 38 U C1' . 30452 1 306 . 2 2 22 22 U C2' C 13 75.97 . . . . . . . B 38 U C2' . 30452 1 307 . 2 2 22 22 U C3' C 13 72.8 . . . . . . . B 38 U C3' . 30452 1 308 . 2 2 22 22 U C4' C 13 81.88 . . . . . . . B 38 U C4' . 30452 1 309 . 2 2 22 22 U C5 C 13 103.53 . . . . . . . B 38 U C5 . 30452 1 310 . 2 2 22 22 U C5' C 13 65.08 . . . . . . . B 38 U C5' . 30452 1 311 . 2 2 22 22 U C6 C 13 141.5 . . . . . . . B 38 U C6 . 30452 1 312 . 2 2 22 22 U N3 N 15 162.3 . . . . . . . B 38 U N3 . 30452 1 313 . 2 2 22 22 U HO2' H 1 4.73 . . . . . . . B 38 U HO2' . 30452 1 314 . 2 2 23 23 C H1' H 1 5.12 . . . . . . . B 39 C H1' . 30452 1 315 . 2 2 23 23 C H3' H 1 3.9 . . . . . . . B 39 C H3' . 30452 1 316 . 2 2 23 23 C H4' H 1 4.51 . . . . . . . B 39 C H4' . 30452 1 317 . 2 2 23 23 C H5 H 1 5.55 . . . . . . . B 39 C H5 . 30452 1 318 . 2 2 23 23 C H5' H 1 4.23 . . . . . . . B 39 C H5' . 30452 1 319 . 2 2 23 23 C H5'' H 1 4.06 . . . . . . . B 39 C H5'' . 30452 1 320 . 2 2 23 23 C H6 H 1 7.44 . . . . . . . B 39 C H6 . 30452 1 321 . 2 2 23 23 C H41 H 1 8.43 . . . . . . . B 39 C H41 . 30452 1 322 . 2 2 23 23 C H42 H 1 7.22 . . . . . . . B 39 C H42 . 30452 1 323 . 2 2 23 23 C C1' C 13 95.54 . . . . . . . B 39 C C1' . 30452 1 324 . 2 2 23 23 C C2' C 13 75.62 . . . . . . . B 39 C C2' . 30452 1 325 . 2 2 23 23 C C3' C 13 73.92 . . . . . . . B 39 C C3' . 30452 1 326 . 2 2 23 23 C C4' C 13 82.98 . . . . . . . B 39 C C4' . 30452 1 327 . 2 2 23 23 C C5 C 13 98.89 . . . . . . . B 39 C C5 . 30452 1 328 . 2 2 23 23 C C5' C 13 68.48 . . . . . . . B 39 C C5' . 30452 1 329 . 2 2 23 23 C C6 C 13 140.84 . . . . . . . B 39 C C6 . 30452 1 330 . 2 2 23 23 C HO2' H 1 4.44 . . . . . . . B 39 C HO2' . 30452 1 331 . 2 2 24 24 U H1' H 1 5.43 . . . . . . . B 40 U H1' . 30452 1 332 . 2 2 24 24 U H3 H 1 13.91 . . . . . . . B 40 U H3 . 30452 1 333 . 2 2 24 24 U H3' H 1 4.47 . . . . . . . B 40 U H3' . 30452 1 334 . 2 2 24 24 U H4' H 1 4.32 . . . . . . . B 40 U H4' . 30452 1 335 . 2 2 24 24 U H5 H 1 5.39 . . . . . . . B 40 U H5 . 30452 1 336 . 2 2 24 24 U H5' H 1 4.53 . . . . . . . B 40 U H5' . 30452 1 337 . 2 2 24 24 U H5'' H 1 4.02 . . . . . . . B 40 U H5'' . 30452 1 338 . 2 2 24 24 U H6 H 1 7.9 . . . . . . . B 40 U H6 . 30452 1 339 . 2 2 24 24 U C1' C 13 93.88 . . . . . . . B 40 U C1' . 30452 1 340 . 2 2 24 24 U C2' C 13 74.83 . . . . . . . B 40 U C2' . 30452 1 341 . 2 2 24 24 U C3' C 13 71.78 . . . . . . . B 40 U C3' . 30452 1 342 . 2 2 24 24 U C4' C 13 82.24 . . . . . . . B 40 U C4' . 30452 1 343 . 2 2 24 24 U C5 C 13 102.69 . . . . . . . B 40 U C5 . 30452 1 344 . 2 2 24 24 U C5' C 13 64.07 . . . . . . . B 40 U C5' . 30452 1 345 . 2 2 24 24 U C6 C 13 141.88 . . . . . . . B 40 U C6 . 30452 1 346 . 2 2 24 24 U N3 N 15 162.2 . . . . . . . B 40 U N3 . 30452 1 347 . 2 2 24 24 U HO2' H 1 4.31 . . . . . . . B 40 U HO2' . 30452 1 348 . 2 2 25 25 C H1' H 1 5.42 . . . . . . . B 41 C H1' . 30452 1 349 . 2 2 25 25 C H3' H 1 4.45 . . . . . . . B 41 C H3' . 30452 1 350 . 2 2 25 25 C H5 H 1 5.61 . . . . . . . B 41 C H5 . 30452 1 351 . 2 2 25 25 C H6 H 1 7.9 . . . . . . . B 41 C H6 . 30452 1 352 . 2 2 25 25 C H41 H 1 8.37 . . . . . . . B 41 C H41 . 30452 1 353 . 2 2 25 25 C H42 H 1 7.05 . . . . . . . B 41 C H42 . 30452 1 354 . 2 2 25 25 C C1' C 13 93.8 . . . . . . . B 41 C C1' . 30452 1 355 . 2 2 25 25 C C2' C 13 75.37 . . . . . . . B 41 C C2' . 30452 1 356 . 2 2 25 25 C C3' C 13 71.96 . . . . . . . B 41 C C3' . 30452 1 357 . 2 2 25 25 C C5 C 13 96.96 . . . . . . . B 41 C C5 . 30452 1 358 . 2 2 25 25 C C6 C 13 141.94 . . . . . . . B 41 C C6 . 30452 1 359 . 2 2 25 25 C HO2' H 1 4.22 . . . . . . . B 41 C HO2' . 30452 1 360 . 2 2 26 26 U H1' H 1 5.42 . . . . . . . B 42 U H1' . 30452 1 361 . 2 2 26 26 U H3 H 1 13.56 . . . . . . . B 42 U H3 . 30452 1 362 . 2 2 26 26 U H3' H 1 4.47 . . . . . . . B 42 U H3' . 30452 1 363 . 2 2 26 26 U H4' H 1 4.57 . . . . . . . B 42 U H4' . 30452 1 364 . 2 2 26 26 U H5 H 1 5.32 . . . . . . . B 42 U H5 . 30452 1 365 . 2 2 26 26 U H6 H 1 7.84 . . . . . . . B 42 U H6 . 30452 1 366 . 2 2 26 26 U C1' C 13 93.64 . . . . . . . B 42 U C1' . 30452 1 367 . 2 2 26 26 U C2' C 13 75.34 . . . . . . . B 42 U C2' . 30452 1 368 . 2 2 26 26 U C3' C 13 71.9 . . . . . . . B 42 U C3' . 30452 1 369 . 2 2 26 26 U C4' C 13 82 . . . . . . . B 42 U C4' . 30452 1 370 . 2 2 26 26 U C5 C 13 103.35 . . . . . . . B 42 U C5 . 30452 1 371 . 2 2 26 26 U C6 C 13 141.8 . . . . . . . B 42 U C6 . 30452 1 372 . 2 2 26 26 U N3 N 15 162.1 . . . . . . . B 42 U N3 . 30452 1 373 . 2 2 26 26 U HO2' H 1 4.53 . . . . . . . B 42 U HO2' . 30452 1 374 . 2 2 27 27 G H1 H 1 12.44 . . . . . . . B 43 G H1 . 30452 1 375 . 2 2 27 27 G H1' H 1 5.72 . . . . . . . B 43 G H1' . 30452 1 376 . 2 2 27 27 G H3' H 1 4.56 . . . . . . . B 43 G H3' . 30452 1 377 . 2 2 27 27 G H4' H 1 4.44 . . . . . . . B 43 G H4' . 30452 1 378 . 2 2 27 27 G H8 H 1 7.71 . . . . . . . B 43 G H8 . 30452 1 379 . 2 2 27 27 G H21 H 1 8.11 . . . . . . . B 43 G H21 . 30452 1 380 . 2 2 27 27 G H22 H 1 5.98 . . . . . . . B 43 G H22 . 30452 1 381 . 2 2 27 27 G C1' C 13 92.89 . . . . . . . B 43 G C1' . 30452 1 382 . 2 2 27 27 G C2' C 13 75.35 . . . . . . . B 43 G C2' . 30452 1 383 . 2 2 27 27 G C3' C 13 72.8 . . . . . . . B 43 G C3' . 30452 1 384 . 2 2 27 27 G C4' C 13 81.93 . . . . . . . B 43 G C4' . 30452 1 385 . 2 2 27 27 G C8 C 13 136.38 . . . . . . . B 43 G C8 . 30452 1 386 . 2 2 27 27 G N1 N 15 147.5 . . . . . . . B 43 G N1 . 30452 1 387 . 2 2 27 27 G HO2' H 1 4.45 . . . . . . . B 43 G HO2' . 30452 1 388 . 2 2 28 28 C H1' H 1 5.45 . . . . . . . B 44 C H1' . 30452 1 389 . 2 2 28 28 C H3' H 1 4.4 . . . . . . . B 44 C H3' . 30452 1 390 . 2 2 28 28 C H5 H 1 5.15 . . . . . . . B 44 C H5 . 30452 1 391 . 2 2 28 28 C H6 H 1 7.63 . . . . . . . B 44 C H6 . 30452 1 392 . 2 2 28 28 C H41 H 1 8.47 . . . . . . . B 44 C H41 . 30452 1 393 . 2 2 28 28 C H42 H 1 6.85 . . . . . . . B 44 C H42 . 30452 1 394 . 2 2 28 28 C C1' C 13 94.29 . . . . . . . B 44 C C1' . 30452 1 395 . 2 2 28 28 C C2' C 13 75.69 . . . . . . . B 44 C C2' . 30452 1 396 . 2 2 28 28 C C3' C 13 72.05 . . . . . . . B 44 C C3' . 30452 1 397 . 2 2 28 28 C C5 C 13 96.98 . . . . . . . B 44 C C5 . 30452 1 398 . 2 2 28 28 C C6 C 13 141.23 . . . . . . . B 44 C C6 . 30452 1 399 . 2 2 28 28 C HO2' H 1 4.19 . . . . . . . B 44 C HO2' . 30452 1 400 . 2 2 29 29 C H1' H 1 5.73 . . . . . . . B 45 C H1' . 30452 1 401 . 2 2 29 29 C H3' H 1 4.14 . . . . . . . B 45 C H3' . 30452 1 402 . 2 2 29 29 C H4' H 1 4.12 . . . . . . . B 45 C H4' . 30452 1 403 . 2 2 29 29 C H5 H 1 5.47 . . . . . . . B 45 C H5 . 30452 1 404 . 2 2 29 29 C H5' H 1 4.43 . . . . . . . B 45 C H5' . 30452 1 405 . 2 2 29 29 C H5'' H 1 4 . . . . . . . B 45 C H5'' . 30452 1 406 . 2 2 29 29 C H6 H 1 7.63 . . . . . . . B 45 C H6 . 30452 1 407 . 2 2 29 29 C C1' C 13 92.77 . . . . . . . B 45 C C1' . 30452 1 408 . 2 2 29 29 C C2' C 13 77.56 . . . . . . . B 45 C C2' . 30452 1 409 . 2 2 29 29 C C3' C 13 69.68 . . . . . . . B 45 C C3' . 30452 1 410 . 2 2 29 29 C C4' C 13 83.43 . . . . . . . B 45 C C4' . 30452 1 411 . 2 2 29 29 C C5 C 13 98.23 . . . . . . . B 45 C C5 . 30452 1 412 . 2 2 29 29 C C5' C 13 65.1 . . . . . . . B 45 C C5' . 30452 1 413 . 2 2 29 29 C C6 C 13 141.88 . . . . . . . B 45 C C6 . 30452 1 414 . 2 2 29 29 C HO2' H 1 3.96 . . . . . . . B 45 C HO2' . 30452 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 30452 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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-15N HSQC' . . . 30452 2 2 '2D 1H-1H TOCSY' . . . 30452 2 3 '2D 1H-1H NOESY' . . . 30452 2 4 '2D 1H-1H NOESY' . . . 30452 2 5 '2D 1H-13C HSQC' . . . 30452 2 6 '3D 1H-15N NOESY' . . . 30452 2 7 '3D 1H-13C NOESY' . . . 30452 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.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 DAB H H 1 7.7 . . . . . . . A 1 DAB H1 . 30452 2 2 . 1 1 1 1 DAB HA H 1 4.551 . . . . . . . A 1 DAB HA . 30452 2 3 . 1 1 1 1 DAB HB2 H 1 2.11 . . . . . . . A 1 DAB HB2 . 30452 2 4 . 1 1 1 1 DAB HB3 H 1 2.17 . . . . . . . A 1 DAB HB3 . 30452 2 5 . 1 1 1 1 DAB HD1 H 1 7.97 . . . . . . . A 1 DAB HD1 . 30452 2 6 . 1 1 1 1 DAB HD2 H 1 7.97 . . . . . . . A 1 DAB HD2 . 30452 2 7 . 1 1 1 1 DAB HD3 H 1 7.97 . . . . . . . A 1 DAB HD3 . 30452 2 8 . 1 1 1 1 DAB HG2 H 1 2.85 . . . . . . . A 1 DAB HG2 . 30452 2 9 . 1 1 1 1 DAB HG3 H 1 3.02 . . . . . . . A 1 DAB HG3 . 30452 2 10 . 1 1 2 2 VAL H H 1 8.71 . . . . . . . A 2 VAL H . 30452 2 11 . 1 1 2 2 VAL HA H 1 4.875 . . . . . . . A 2 VAL HA . 30452 2 12 . 1 1 2 2 VAL HB H 1 1.92 . . . . . . . A 2 VAL HB . 30452 2 13 . 1 1 2 2 VAL HG11 H 1 0.72 . . . . . . . A 2 VAL HG11 . 30452 2 14 . 1 1 2 2 VAL HG12 H 1 0.72 . . . . . . . A 2 VAL HG12 . 30452 2 15 . 1 1 2 2 VAL HG13 H 1 0.72 . . . . . . . A 2 VAL HG13 . 30452 2 16 . 1 1 3 3 ARG H H 1 8.57 . . . . . . . A 3 ARG H . 30452 2 17 . 1 1 3 3 ARG HA H 1 4.75 . . . . . . . A 3 ARG HA . 30452 2 18 . 1 1 3 3 ARG HB2 H 1 1.987 . . . . . . . A 3 ARG HB2 . 30452 2 19 . 1 1 3 3 ARG HB3 H 1 1.689 . . . . . . . A 3 ARG HB3 . 30452 2 20 . 1 1 3 3 ARG HG2 H 1 1.512 . . . . . . . A 3 ARG HG2 . 30452 2 21 . 1 1 3 3 ARG HG3 H 1 1.459 . . . . . . . A 3 ARG HG3 . 30452 2 22 . 1 1 3 3 ARG HE H 1 7.13 . . . . . . . A 3 ARG HE . 30452 2 23 . 1 1 4 4 THR H H 1 7.94 . . . . . . . A 4 THR H . 30452 2 24 . 1 1 4 4 THR HA H 1 5.02 . . . . . . . A 4 THR HA . 30452 2 25 . 1 1 4 4 THR HB H 1 3.925 . . . . . . . A 4 THR HB . 30452 2 26 . 1 1 4 4 THR HG21 H 1 0.98 . . . . . . . A 4 THR HG21 . 30452 2 27 . 1 1 4 4 THR HG22 H 1 0.98 . . . . . . . A 4 THR HG22 . 30452 2 28 . 1 1 4 4 THR HG23 H 1 0.98 . . . . . . . A 4 THR HG23 . 30452 2 29 . 1 1 5 5 ARG H H 1 8.98 . . . . . . . A 5 ARG H . 30452 2 30 . 1 1 5 5 ARG HA H 1 4.36 . . . . . . . A 5 ARG HA . 30452 2 31 . 1 1 5 5 ARG HB3 H 1 1.685 . . . . . . . A 5 ARG HB3 . 30452 2 32 . 1 1 5 5 ARG HG2 H 1 1.185 . . . . . . . A 5 ARG HG2 . 30452 2 33 . 1 1 5 5 ARG HG3 H 1 1.28 . . . . . . . A 5 ARG HG3 . 30452 2 34 . 1 1 5 5 ARG HD2 H 1 3.065 . . . . . . . A 5 ARG HD2 . 30452 2 35 . 1 1 5 5 ARG HE H 1 6.52 . . . . . . . A 5 ARG HE . 30452 2 36 . 1 1 6 6 LYS H H 1 9.54 . . . . . . . A 6 LYS H . 30452 2 37 . 1 1 6 6 LYS HA H 1 3.72 . . . . . . . A 6 LYS HA . 30452 2 38 . 1 1 6 6 LYS HB2 H 1 1.777 . . . . . . . A 6 LYS HB2 . 30452 2 39 . 1 1 6 6 LYS HG2 H 1 1.305 . . . . . . . A 6 LYS HG2 . 30452 2 40 . 1 1 6 6 LYS HG3 H 1 1.215 . . . . . . . A 6 LYS HG3 . 30452 2 41 . 1 1 6 6 LYS HD2 H 1 1.616 . . . . . . . A 6 LYS HD2 . 30452 2 42 . 1 1 6 6 LYS HD3 H 1 1.524 . . . . . . . A 6 LYS HD3 . 30452 2 43 . 1 1 6 6 LYS HE2 H 1 2.944 . . . . . . . A 6 LYS HE2 . 30452 2 44 . 1 1 6 6 LYS HE3 H 1 2.944 . . . . . . . A 6 LYS HE3 . 30452 2 45 . 1 1 6 6 LYS HZ1 H 1 7.56 . . . . . . . A 6 LYS HZ1 . 30452 2 46 . 1 1 6 6 LYS HZ2 H 1 7.56 . . . . . . . A 6 LYS HZ2 . 30452 2 47 . 1 1 6 6 LYS HZ3 H 1 7.56 . . . . . . . A 6 LYS HZ3 . 30452 2 48 . 1 1 7 7 GLY H H 1 8.77 . . . . . . . A 7 GLY H . 30452 2 49 . 1 1 7 7 GLY HA2 H 1 4.1 . . . . . . . A 7 GLY HA2 . 30452 2 50 . 1 1 7 7 GLY HA3 H 1 3.483 . . . . . . . A 7 GLY HA3 . 30452 2 51 . 1 1 8 8 ARG H H 1 7.75 . . . . . . . A 8 ARG H . 30452 2 52 . 1 1 8 8 ARG HA H 1 4.52 . . . . . . . A 8 ARG HA . 30452 2 53 . 1 1 8 8 ARG HB2 H 1 1.841 . . . . . . . A 8 ARG HB2 . 30452 2 54 . 1 1 8 8 ARG HB3 H 1 1.752 . . . . . . . A 8 ARG HB3 . 30452 2 55 . 1 1 8 8 ARG HG2 H 1 1.573 . . . . . . . A 8 ARG HG2 . 30452 2 56 . 1 1 8 8 ARG HG3 H 1 1.545 . . . . . . . A 8 ARG HG3 . 30452 2 57 . 1 1 8 8 ARG HD2 H 1 2.935 . . . . . . . A 8 ARG HD2 . 30452 2 58 . 1 1 8 8 ARG HE H 1 7.18 . . . . . . . A 8 ARG HE . 30452 2 59 . 1 1 9 9 ARG H H 1 8.72 . . . . . . . A 9 ARG H . 30452 2 60 . 1 1 9 9 ARG HA H 1 4.69 . . . . . . . A 9 ARG HA . 30452 2 61 . 1 1 9 9 ARG HB2 H 1 1.718 . . . . . . . A 9 ARG HB2 . 30452 2 62 . 1 1 9 9 ARG HB3 H 1 1.602 . . . . . . . A 9 ARG HB3 . 30452 2 63 . 1 1 9 9 ARG HG2 H 1 1.492 . . . . . . . A 9 ARG HG2 . 30452 2 64 . 1 1 9 9 ARG HD2 H 1 3.06 . . . . . . . A 9 ARG HD2 . 30452 2 65 . 1 1 10 10 ILE H H 1 8.89 . . . . . . . A 10 ILE H . 30452 2 66 . 1 1 10 10 ILE HA H 1 4.479 . . . . . . . A 10 ILE HA . 30452 2 67 . 1 1 10 10 ILE HB H 1 1.627 . . . . . . . A 10 ILE HB . 30452 2 68 . 1 1 10 10 ILE HG12 H 1 1.225 . . . . . . . A 10 ILE HG12 . 30452 2 69 . 1 1 10 10 ILE HG13 H 1 1.225 . . . . . . . A 10 ILE HG13 . 30452 2 70 . 1 1 10 10 ILE HG21 H 1 0.7599 . . . . . . . A 10 ILE HG21 . 30452 2 71 . 1 1 10 10 ILE HG22 H 1 0.7599 . . . . . . . A 10 ILE HG22 . 30452 2 72 . 1 1 10 10 ILE HG23 H 1 0.7599 . . . . . . . A 10 ILE HG23 . 30452 2 73 . 1 1 10 10 ILE HD11 H 1 0.6637 . . . . . . . A 10 ILE HD11 . 30452 2 74 . 1 1 10 10 ILE HD12 H 1 0.6637 . . . . . . . A 10 ILE HD12 . 30452 2 75 . 1 1 10 10 ILE HD13 H 1 0.6637 . . . . . . . A 10 ILE HD13 . 30452 2 76 . 1 1 11 11 4J5 H H 1 8.72 . . . . . . . A 11 4J5 H . 30452 2 77 . 1 1 11 11 4J5 HA H 1 4.74 . . . . . . . A 11 4J5 HA . 30452 2 78 . 1 1 11 11 4J5 HB2 H 1 1.999 . . . . . . . A 11 4J5 HB2 . 30452 2 79 . 1 1 11 11 4J5 HB3 H 1 1.934 . . . . . . . A 11 4J5 HB3 . 30452 2 80 . 1 1 11 11 4J5 HD H 1 6.79 . . . . . . . A 11 4J5 HD . 30452 2 81 . 1 1 11 11 4J5 HG2 H 1 2.951 . . . . . . . A 11 4J5 HG2 . 30452 2 82 . 1 1 11 11 4J5 HG3 H 1 2.866 . . . . . . . A 11 4J5 HG3 . 30452 2 83 . 1 1 12 12 ILE H H 1 8.64 . . . . . . . A 12 ILE H . 30452 2 84 . 1 1 12 12 ILE HA H 1 4.86 . . . . . . . A 12 ILE HA . 30452 2 85 . 1 1 12 12 ILE HB H 1 1.699 . . . . . . . A 12 ILE HB . 30452 2 86 . 1 1 12 12 ILE HG12 H 1 1.245 . . . . . . . A 12 ILE HG12 . 30452 2 87 . 1 1 12 12 ILE HG13 H 1 1.071 . . . . . . . A 12 ILE HG13 . 30452 2 88 . 1 1 12 12 ILE HG21 H 1 0.8056 . . . . . . . A 12 ILE HG21 . 30452 2 89 . 1 1 12 12 ILE HG22 H 1 0.8056 . . . . . . . A 12 ILE HG22 . 30452 2 90 . 1 1 12 12 ILE HG23 H 1 0.8056 . . . . . . . A 12 ILE HG23 . 30452 2 91 . 1 1 12 12 ILE HD11 H 1 0.6893 . . . . . . . A 12 ILE HD11 . 30452 2 92 . 1 1 12 12 ILE HD12 H 1 0.6893 . . . . . . . A 12 ILE HD12 . 30452 2 93 . 1 1 12 12 ILE HD13 H 1 0.6893 . . . . . . . A 12 ILE HD13 . 30452 2 94 . 1 1 13 13 DPR HA H 1 4.541 . . . . . . . A 13 DPR HA . 30452 2 95 . 1 1 13 13 DPR HB2 H 1 2.324 . . . . . . . A 13 DPR HB2 . 30452 2 96 . 1 1 13 13 DPR HB3 H 1 2.121 . . . . . . . A 13 DPR HB3 . 30452 2 97 . 1 1 13 13 DPR HD2 H 1 3.91 . . . . . . . A 13 DPR HD2 . 30452 2 98 . 1 1 13 13 DPR HD3 H 1 3.443 . . . . . . . A 13 DPR HD3 . 30452 2 99 . 1 1 13 13 DPR HG2 H 1 2.066 . . . . . . . A 13 DPR HG2 . 30452 2 100 . 1 1 13 13 DPR HG3 H 1 1.888 . . . . . . . A 13 DPR HG3 . 30452 2 101 . 1 1 14 14 PRO HA H 1 4.327 . . . . . . . A 14 PRO HA . 30452 2 102 . 1 1 14 14 PRO HB2 H 1 2.301 . . . . . . . A 14 PRO HB2 . 30452 2 103 . 1 1 14 14 PRO HB3 H 1 2.114 . . . . . . . A 14 PRO HB3 . 30452 2 104 . 1 1 14 14 PRO HG2 H 1 2.042 . . . . . . . A 14 PRO HG2 . 30452 2 105 . 1 1 14 14 PRO HD2 H 1 3.971 . . . . . . . A 14 PRO HD2 . 30452 2 106 . 1 1 14 14 PRO HD3 H 1 3.748 . . . . . . . A 14 PRO HD3 . 30452 2 stop_ save_