data_17408 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17408 _Entry.Title ; Chemical probe bound to HIV TAR RNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-01-12 _Entry.Accession_date 2011-01-12 _Entry.Last_release_date 2012-08-14 _Entry.Original_release_date 2012-08-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details 'fragment based ligand design for HIV-1 TAR' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Amy Davidson . . . 17408 2 Darren Begley . . . 17408 3 Carmen Lau . . . 17408 4 Gabriele Varani . . . 17408 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17408 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID arginine . 17408 fragment . 17408 HIV . 17408 RNA . 17408 TAR . 17408 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17408 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 177 17408 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-08-14 2011-01-12 original author . 17408 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L8H 'BMRB Entry Tracking System' 17408 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17408 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21763501 _Citation.Full_citation . _Citation.Title 'A small-molecule probe induces a conformation in HIV TAR RNA capable of binding drug-like fragments' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 410 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 984 _Citation.Page_last 996 _Citation.Year 2011 _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.Entry_ID _Citation_author.Citation_ID 1 Amy Davidson . . . 17408 1 2 Darren Begley . . . 17408 1 3 Carmen Lau . . . 17408 1 4 Gabriele Varani . . . 17408 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17408 _Assembly.ID 1 _Assembly.Name 'HIV TAR RNA' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 'HIV TAR RNA' 1 $HIV_TAR_RNA A . yes native no no . . . 17408 1 2 ARGININE 2 $ARG B . no native no no . . . 17408 1 3 4-METHOXYNAPHTHALEN-2-AMINE 3 $L8H C . no native no no . . . 17408 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HIV_TAR_RNA _Entity.Sf_category entity _Entity.Sf_framecode HIV_TAR_RNA _Entity.Entry_ID 17408 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HIV_TAR_RNA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCAGAUCUGAGCCUGGGAG CUCUCUGCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _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 syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 132.116 _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 . 17408 1 2 18 G . 17408 1 3 19 C . 17408 1 4 20 A . 17408 1 5 21 G . 17408 1 6 22 A . 17408 1 7 23 U . 17408 1 8 24 C . 17408 1 9 25 U . 17408 1 10 26 G . 17408 1 11 27 A . 17408 1 12 28 G . 17408 1 13 29 C . 17408 1 14 30 C . 17408 1 15 31 U . 17408 1 16 32 G . 17408 1 17 33 G . 17408 1 18 34 G . 17408 1 19 35 A . 17408 1 20 36 G . 17408 1 21 37 C . 17408 1 22 38 U . 17408 1 23 39 C . 17408 1 24 40 U . 17408 1 25 41 C . 17408 1 26 42 U . 17408 1 27 43 G . 17408 1 28 44 C . 17408 1 29 45 C . 17408 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . G 1 1 17408 1 . G 2 2 17408 1 . C 3 3 17408 1 . A 4 4 17408 1 . G 5 5 17408 1 . A 6 6 17408 1 . U 7 7 17408 1 . C 8 8 17408 1 . U 9 9 17408 1 . G 10 10 17408 1 . A 11 11 17408 1 . G 12 12 17408 1 . C 13 13 17408 1 . C 14 14 17408 1 . U 15 15 17408 1 . G 16 16 17408 1 . G 17 17 17408 1 . G 18 18 17408 1 . A 19 19 17408 1 . G 20 20 17408 1 . C 21 21 17408 1 . U 22 22 17408 1 . C 23 23 17408 1 . U 24 24 17408 1 . C 25 25 17408 1 . U 26 26 17408 1 . G 27 27 17408 1 . C 28 28 17408 1 . C 29 29 17408 1 stop_ save_ save_ARG _Entity.Sf_category entity _Entity.Sf_framecode ARG _Entity.Entry_ID 17408 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ARG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ARG _Entity.Nonpolymer_comp_label $chem_comp_ARG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . ARG . 17408 2 stop_ save_ save_L8H _Entity.Sf_category entity _Entity.Sf_framecode L8H _Entity.Entry_ID 17408 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name L8H _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID L8H _Entity.Nonpolymer_comp_label $chem_comp_L8H _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . L8H . 17408 3 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 17408 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HIV_TAR_RNA . 11676 organism . HIV-1 HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . . . . . . . . . 17408 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 17408 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HIV_TAR_RNA . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'in vitro transcription using T7 polymerase' . . 17408 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ARG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ARG _Chem_comp.Entry_ID 17408 _Chem_comp.ID ARG _Chem_comp.Provenance . _Chem_comp.Name ARGININE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ARG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-15 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code ARG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H15 N4 O2' _Chem_comp.Formula_weight 175.209 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Feb 17 14:03:25 2011 ; _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(CC(C(=O)O)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 17408 ARG C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17408 ARG InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1/fC6H15N4O2/h10-11H,8-9H2/q+1 InChI InChI 1.02b 17408 ARG N[C@@H](CCCNC(N)=[NH2+])C(O)=O SMILES_CANONICAL CACTVS 3.341 17408 ARG N[CH](CCCNC(N)=[NH2+])C(O)=O SMILES CACTVS 3.341 17408 ARG O=C(O)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 17408 ARG ODKSFYDXXFIFQN-XBWPUUDFDV InChIKey InChI 1.02b 17408 ARG 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 amino{[(4S)-4-amino-4-carboxybutyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 17408 ARG [amino-[[(4S)-4-amino-5-hydroxy-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17408 ARG 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 0 . . . . no no . . . . 69.812 . 14.685 . 89.810 . -0.469 1.110 -0.993 1 . 17408 ARG CA . CA . . C . . S 0 . . . . no no . . . . 70.052 . 14.573 . 91.280 . 0.004 2.294 -1.708 2 . 17408 ARG C . C . . C . . N 0 . . . . no no . . . . 71.542 . 14.389 . 91.604 . -0.907 2.521 -2.901 3 . 17408 ARG O . O . . O . . N 0 . . . . no no . . . . 72.354 . 14.342 . 90.659 . -1.827 1.789 -3.242 4 . 17408 ARG CB . CB . . C . . N 0 . . . . no no . . . . 69.227 . 13.419 . 91.854 . 1.475 2.150 -2.127 5 . 17408 ARG CG . CG . . C . . N 0 . . . . no no . . . . 67.722 . 13.607 . 91.686 . 1.745 1.017 -3.130 6 . 17408 ARG CD . CD . . C . . N 0 . . . . no no . . . . 66.952 . 12.344 . 92.045 . 3.210 0.954 -3.557 7 . 17408 ARG NE . NE . . N . . N 0 . . . . no no . . . . 67.307 . 11.224 . 91.178 . 4.071 0.726 -2.421 8 . 17408 ARG CZ . CZ . . C . . N 0 . . . . no no . . . . 66.932 . 9.966 . 91.380 . 5.469 0.624 -2.528 9 . 17408 ARG NH1 . NH1 . . N . . N 0 . . . . no no . . . . 66.176 . 9.651 . 92.421 . 6.259 0.404 -1.405 10 . 17408 ARG NH2 . NH2 . . N . . N 1 . . . . no no . . . . 67.344 . 9.015 . 90.554 . 6.078 0.744 -3.773 11 . 17408 ARG OXT . OXT . . O . . N 0 . . . . no yes . . . . 71.901 . 14.320 . 92.798 . -0.588 3.659 -3.574 12 . 17408 ARG H . H . . H . . N 0 . . . . no no . . . . 68.822 . 14.807 . 89.594 . -0.058 0.903 -0.109 13 . 17408 ARG H2 . H2 . . H . . N 0 . . . . no yes . . . . 70.205 . 13.888 . 89.308 . -1.024 0.452 -1.494 14 . 17408 ARG HA . HA . . H . . N 0 . . . . no no . . . . 69.728 . 15.528 . 91.756 . -0.103 3.152 -1.034 15 . 17408 ARG HB2 . HB2 . . H . . N 0 . . . . no no . . . . 69.554 . 12.445 . 91.420 . 2.086 1.988 -1.230 16 . 17408 ARG HB3 . HB3 . . H . . N 0 . . . . no no . . . . 69.486 . 13.241 . 92.923 . 1.814 3.099 -2.563 17 . 17408 ARG HG2 . HG2 . . H . . N 0 . . . . no no . . . . 67.355 . 14.485 . 92.266 . 1.136 1.170 -4.029 18 . 17408 ARG HG3 . HG3 . . H . . N 0 . . . . no no . . . . 67.468 . 13.958 . 90.658 . 1.447 0.054 -2.698 19 . 17408 ARG HD2 . HD2 . . H . . N 0 . . . . no no . . . . 67.083 . 12.081 . 93.120 . 3.348 0.133 -4.269 20 . 17408 ARG HD3 . HD3 . . H . . N 0 . . . . no no . . . . 65.851 . 12.525 . 92.042 . 3.505 1.880 -4.062 21 . 17408 ARG HE . HE . . H . . N 0 . . . . no no . . . . 68.324 . 11.220 . 91.100 . 3.674 0.627 -1.479 22 . 17408 ARG HH11 . HH11 . . H . . N 0 . . . . no no . . . . 65.888 . 8.684 . 92.576 . 7.271 0.331 -1.484 23 . 17408 ARG HH12 . HH12 . . H . . N 0 . . . . no no . . . . 65.339 . 10.234 . 92.397 . 5.858 0.307 -0.476 24 . 17408 ARG HH21 . HH21 . . H . . N 0 . . . . no no . . . . 67.926 . 9.257 . 89.752 . 5.530 0.906 -4.614 25 . 17408 ARG HH22 . HH22 . . H . . N 0 . . . . no no . . . . 67.056 . 8.048 . 90.709 . 7.088 0.675 -3.874 26 . 17408 ARG HXT . HXT . . H . . N 0 . . . . no yes . . . . 72.822 . 14.206 . 92.998 . -1.149 3.855 -4.355 27 . 17408 ARG 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 . 17408 ARG 2 . SING N H no N 2 . 17408 ARG 3 . SING N H2 no N 3 . 17408 ARG 4 . SING CA C no N 4 . 17408 ARG 5 . SING CA CB no N 5 . 17408 ARG 6 . SING CA HA no N 6 . 17408 ARG 7 . DOUB C O no N 7 . 17408 ARG 8 . SING C OXT no N 8 . 17408 ARG 9 . SING CB CG no N 9 . 17408 ARG 10 . SING CB HB2 no N 10 . 17408 ARG 11 . SING CB HB3 no N 11 . 17408 ARG 12 . SING CG CD no N 12 . 17408 ARG 13 . SING CG HG2 no N 13 . 17408 ARG 14 . SING CG HG3 no N 14 . 17408 ARG 15 . SING CD NE no N 15 . 17408 ARG 16 . SING CD HD2 no N 16 . 17408 ARG 17 . SING CD HD3 no N 17 . 17408 ARG 18 . SING NE CZ no N 18 . 17408 ARG 19 . SING NE HE no N 19 . 17408 ARG 20 . SING CZ NH1 no N 20 . 17408 ARG 21 . DOUB CZ NH2 no N 21 . 17408 ARG 22 . SING NH1 HH11 no N 22 . 17408 ARG 23 . SING NH1 HH12 no N 23 . 17408 ARG 24 . SING NH2 HH21 no N 24 . 17408 ARG 25 . SING NH2 HH22 no N 25 . 17408 ARG 26 . SING OXT HXT no N 26 . 17408 ARG stop_ save_ save_chem_comp_L8H _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_L8H _Chem_comp.Entry_ID 17408 _Chem_comp.ID L8H _Chem_comp.Provenance . _Chem_comp.Name 4-methoxynaphthalen-2-amine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code L8H _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2011-01-24 _Chem_comp.Modified_date 2011-02-07 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code L8H _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 yes _Chem_comp.Formula 'C11 H11 N O' _Chem_comp.Formula_weight 173.211 _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 3L8H _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Feb 17 14:26:53 2011 ; _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 COc1cc(cc2c1cccc2)N SMILES 'OpenEye OEToolkits' 1.7.0 17408 L8H COc1cc(cc2c1cccc2)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17408 L8H COc1cc(N)cc2ccccc12 SMILES CACTVS 3.370 17408 L8H COc1cc(N)cc2ccccc12 SMILES_CANONICAL CACTVS 3.370 17408 L8H InChI=1S/C11H11NO/c1-13-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,12H2,1H3 InChI InChI 1.02 17408 L8H O(c2cc(cc1ccccc12)N)C SMILES ACDLabs 12.01 17408 L8H SFKZPTYRENGBTJ-UHFFFAOYSA-N InChIKey InChI 1.02 17408 L8H 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 4-methoxynaphthalen-2-amine 'SYSTEMATIC NAME' ACDLabs 12.01 17408 L8H 4-methoxynaphthalen-2-amine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17408 L8H 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 0 . . . . no no . . . . -1.353 . 93.850 . -35.148 . 2.380 -2.521 0.000 1 . 17408 L8H CAA . CAA . . C . . N 0 . . . . no no . . . . -2.460 . 88.679 . -34.930 . 2.595 2.374 -0.001 2 . 17408 L8H CAF . CAF . . C . . N 0 . . . . yes no . . . . 2.981 . 89.705 . -35.556 . -3.233 -0.259 -0.001 3 . 17408 L8H CAG . CAG . . C . . N 0 . . . . yes no . . . . 2.247 . 88.653 . -35.015 . -2.860 1.083 0.001 4 . 17408 L8H CAH . CAH . . C . . N 0 . . . . yes no . . . . 2.393 . 90.957 . -35.704 . -2.296 -1.247 -0.001 5 . 17408 L8H CAI . CAI . . C . . N 0 . . . . yes no . . . . 0.922 . 88.855 . -34.641 . -1.548 1.446 0.000 6 . 17408 L8H CAJ . CAJ . . C . . N 0 . . . . yes no . . . . -1.570 . 91.572 . -34.525 . 1.761 -0.186 -0.000 7 . 17408 L8H CAK . CAK . . C . . N 0 . . . . yes no . . . . 0.496 . 92.421 . -35.434 . 0.063 -1.902 -0.000 8 . 17408 L8H OAQ . OAQ . . O . . N 0 . . . . no no . . . . -1.699 . 89.284 . -33.883 . 1.192 2.103 0.000 9 . 17408 L8H CAT . CAT . . C . . N 0 . . . . yes no . . . . -0.823 . 92.630 . -35.043 . 1.391 -1.535 0.000 10 . 17408 L8H CAU . CAU . . C . . N 0 . . . . yes no . . . . -0.984 . 90.314 . -34.401 . 0.816 0.798 0.000 11 . 17408 L8H CAV . CAV . . C . . N 0 . . . . yes no . . . . 1.072 . 91.161 . -35.317 . -0.931 -0.910 -0.000 12 . 17408 L8H CAW . CAW . . C . . N 0 . . . . yes no . . . . 0.333 . 90.108 . -34.793 . -0.553 0.456 0.000 13 . 17408 L8H HN . HN . . H . . N 0 . . . . no no . . . . -0.677 . 94.475 . -35.537 . 3.316 -2.269 -0.000 14 . 17408 L8H HAA . HAA . . H . . N 0 . . . . no no . . . . -3.045 . 87.841 . -34.522 . 3.050 1.938 0.889 15 . 17408 L8H HAAA . HAAA . . H . . N 0 . . . . no no . . . . -3.142 . 89.424 . -35.365 . 3.049 1.938 -0.891 16 . 17408 L8H HAAB . HAAB . . H . . N 0 . . . . no no . . . . -1.779 . 88.306 . -35.709 . 2.757 3.452 -0.001 17 . 17408 L8H HAF . HAF . . H . . N 0 . . . . no no . . . . 4.005 . 89.549 . -35.860 . -4.281 -0.521 0.003 18 . 17408 L8H HAG . HAG . . H . . N 0 . . . . no no . . . . 2.704 . 87.683 . -34.886 . -3.624 1.847 0.000 19 . 17408 L8H HAH . HAH . . H . . N 0 . . . . no no . . . . 2.964 . 91.774 . -36.121 . -2.599 -2.283 -0.000 20 . 17408 L8H HAI . HAI . . H . . N 0 . . . . no no . . . . 0.348 . 88.037 . -34.231 . -1.274 2.490 0.001 21 . 17408 L8H HAJ . HAJ . . H . . N 0 . . . . no no . . . . -2.595 . 91.727 . -34.222 . 2.808 0.080 0.000 22 . 17408 L8H HAK . HAK . . H . . N 0 . . . . no no . . . . 1.075 . 93.242 . -35.830 . -0.212 -2.947 -0.001 23 . 17408 L8H H11 . H11 . . H . . N 0 . . . . no no . . . . -2.156 . 93.814 . -35.744 . 2.130 -3.459 0.004 24 . 17408 L8H 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 CAT no N 1 . 17408 L8H 2 . SING N HN no N 2 . 17408 L8H 3 . SING CAA OAQ no N 3 . 17408 L8H 4 . SING CAA HAA no N 4 . 17408 L8H 5 . SING CAA HAAA no N 5 . 17408 L8H 6 . SING CAA HAAB no N 6 . 17408 L8H 7 . DOUB CAF CAG no N 7 . 17408 L8H 8 . SING CAF CAH yes N 8 . 17408 L8H 9 . SING CAF HAF yes N 9 . 17408 L8H 10 . SING CAG CAI no N 10 . 17408 L8H 11 . SING CAG HAG yes N 11 . 17408 L8H 12 . DOUB CAH CAV no N 12 . 17408 L8H 13 . SING CAH HAH yes N 13 . 17408 L8H 14 . DOUB CAI CAW no N 14 . 17408 L8H 15 . SING CAI HAI yes N 15 . 17408 L8H 16 . SING CAJ CAT no N 16 . 17408 L8H 17 . DOUB CAJ CAU yes N 17 . 17408 L8H 18 . SING CAJ HAJ yes N 18 . 17408 L8H 19 . DOUB CAK CAT no N 19 . 17408 L8H 20 . SING CAK CAV yes N 20 . 17408 L8H 21 . SING CAK HAK yes N 21 . 17408 L8H 22 . SING OAQ CAU no N 22 . 17408 L8H 23 . SING CAU CAW no N 23 . 17408 L8H 24 . SING CAV CAW yes N 24 . 17408 L8H 25 . SING N H11 yes N 25 . 17408 L8H stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17408 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM phosphate buffer, 99.99% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.99% 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 'HIV TAR RNA' 'natural abundance' . . 1 $HIV_TAR_RNA . . 1 . . mM . . . . 17408 1 2 ARGININE 'natural abundance' . . 2 $ARG . . 4 . . mM . . . . 17408 1 3 4-METHOXYNAPHTHALEN-2-AMINE 'natural abundance' . . 3 $L8H . . 4 . . mM . . . . 17408 1 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17408 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17408 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM phosphate buffer, 90% H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HIV TAR RNA' 'natural abundance' . . 1 $HIV_TAR_RNA . . 1 . . mM . . . . 17408 2 2 ARGININE 'natural abundance' . . 2 $ARG . . 4 . . mM . . . . 17408 2 3 4-METHOXYNAPHTHALEN-2-AMINE 'natural abundance' . . 3 $L8H . . 4 . . mM . . . . 17408 2 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17408 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17408 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM phosphate buffer, 99.99% 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 'HIV TAR RNA' '[U-100% 13C; U-100% 15N]' . . 1 $HIV_TAR_RNA . . 1 . . mM . . . . 17408 3 2 ARGININE 'natural abundance' . . 2 $ARG . . 4 . . mM . . . . 17408 3 3 4-METHOXYNAPHTHALEN-2-AMINE 'natural abundance' . . 3 $L8H . . 4 . . mM . . . . 17408 3 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17408 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 17408 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 17408 1 pH 6.6 . pH 17408 1 pressure 1 . atm 17408 1 temperature 277 . K 17408 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17408 _Sample_condition_list.ID 2 _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' 10 . mM 17408 2 pH 6.6 . pH 17408 2 pressure 1 . atm 17408 2 temperature 298 . K 17408 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 17408 _Software.ID 1 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 17408 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17408 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17408 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17408 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 17408 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 17408 1 2 spectrometer_2 Bruker DMX . 600 . . . 17408 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 17408 _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 '1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17408 1 2 '1H-1H NOESY with WATERGATE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17408 1 3 '1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17408 1 4 HCCH-COSY no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17408 1 5 '13C HSQC-NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17408 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17408 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.70 internal direct 1 . . . . . . . . . 17408 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17408 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _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 $chemical_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 '1H-1H NOESY' . . . 17408 1 3 '1H-1H TOCSY' . . . 17408 1 4 HCCH-COSY . . . 17408 1 5 '13C HSQC-NOESY' . . . 17408 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1 H 1 12.179 0.006 . . 4 . . A 17 G H1 . 17408 1 2 . 1 1 1 1 G H1' H 1 5.649 0.007 . . 19 . . A 17 G H1' . 17408 1 3 . 1 1 1 1 G H2' H 1 4.787 0.002 . . 3 . . A 17 G H2' . 17408 1 4 . 1 1 1 1 G H4' H 1 4.542 0.000 . . 2 . . A 17 G H4' . 17408 1 5 . 1 1 1 1 G H8 H 1 8.067 0.034 . . 10 . . A 17 G H8 . 17408 1 6 . 1 1 2 2 G H1 H 1 13.191 0.011 . . 11 . . A 18 G H1 . 17408 1 7 . 1 1 2 2 G H1' H 1 5.737 0.008 . . 12 . . A 18 G H1' . 17408 1 8 . 1 1 2 2 G H2' H 1 4.474 0.005 . . 6 . . A 18 G H2' . 17408 1 9 . 1 1 2 2 G H3' H 1 4.623 0.000 . . 1 . . A 18 G H3' . 17408 1 10 . 1 1 2 2 G H4' H 1 4.458 0.020 . . 3 . . A 18 G H4' . 17408 1 11 . 1 1 2 2 G H8 H 1 7.472 0.024 . . 21 . . A 18 G H8 . 17408 1 12 . 1 1 3 3 C H1' H 1 5.454 0.011 . . 17 . . A 19 C H1' . 17408 1 13 . 1 1 3 3 C H2' H 1 4.529 0.006 . . 5 . . A 19 C H2' . 17408 1 14 . 1 1 3 3 C H3' H 1 4.492 0.002 . . 2 . . A 19 C H3' . 17408 1 15 . 1 1 3 3 C H4' H 1 4.388 0.000 . . 1 . . A 19 C H4' . 17408 1 16 . 1 1 3 3 C H5 H 1 5.181 0.009 . . 16 . . A 19 C H5 . 17408 1 17 . 1 1 3 3 C H6 H 1 7.606 0.015 . . 22 . . A 19 C H6 . 17408 1 18 . 1 1 3 3 C H41 H 1 6.881 0.000 . . 1 . . A 19 C H41 . 17408 1 19 . 1 1 3 3 C H42 H 1 8.374 0.001 . . 3 . . A 19 C H42 . 17408 1 20 . 1 1 4 4 A H1' H 1 5.906 0.006 . . 17 . . A 20 A H1' . 17408 1 21 . 1 1 4 4 A H2 H 1 6.885 0.007 . . 22 . . A 20 A H2 . 17408 1 22 . 1 1 4 4 A H2' H 1 4.678 0.012 . . 5 . . A 20 A H2' . 17408 1 23 . 1 1 4 4 A H3' H 1 4.642 0.001 . . 3 . . A 20 A H3' . 17408 1 24 . 1 1 4 4 A H4' H 1 4.480 0.000 . . 1 . . A 20 A H4' . 17408 1 25 . 1 1 4 4 A H8 H 1 7.901 0.006 . . 14 . . A 20 A H8 . 17408 1 26 . 1 1 5 5 G H1 H 1 12.538 0.005 . . 13 . . A 21 G H1 . 17408 1 27 . 1 1 5 5 G H1' H 1 5.484 0.010 . . 30 . . A 21 G H1' . 17408 1 28 . 1 1 5 5 G H2' H 1 4.396 0.010 . . 4 . . A 21 G H2' . 17408 1 29 . 1 1 5 5 G H3' H 1 4.452 0.003 . . 3 . . A 21 G H3' . 17408 1 30 . 1 1 5 5 G H8 H 1 7.054 0.009 . . 19 . . A 21 G H8 . 17408 1 31 . 1 1 6 6 A H1' H 1 5.791 0.363 . . 21 . . A 22 A H1' . 17408 1 32 . 1 1 6 6 A H2 H 1 7.051 0.002 . . 10 . . A 22 A H2 . 17408 1 33 . 1 1 6 6 A H2' H 1 4.165 0.007 . . 5 . . A 22 A H2' . 17408 1 34 . 1 1 6 6 A H3' H 1 4.636 0.001 . . 2 . . A 22 A H3' . 17408 1 35 . 1 1 6 6 A H8 H 1 7.789 0.018 . . 29 . . A 22 A H8 . 17408 1 36 . 1 1 7 7 U H1' H 1 5.538 0.014 . . 9 . . A 23 U H1' . 17408 1 37 . 1 1 7 7 U H3 H 1 14.361 0.007 . . 4 . . A 23 U H3 . 17408 1 38 . 1 1 7 7 U H4' H 1 4.133 0.005 . . 3 . . A 23 U H4' . 17408 1 39 . 1 1 8 8 C H1' H 1 5.944 0.011 . . 5 . . A 24 C H1' . 17408 1 40 . 1 1 8 8 C H2' H 1 4.331 0.019 . . 3 . . A 24 C H2' . 17408 1 41 . 1 1 8 8 C H3' H 1 4.542 0.017 . . 3 . . A 24 C H3' . 17408 1 42 . 1 1 8 8 C H4' H 1 4.321 0.000 . . 1 . . A 24 C H4' . 17408 1 43 . 1 1 8 8 C H5 H 1 5.989 0.022 . . 10 . . A 24 C H5 . 17408 1 44 . 1 1 8 8 C H5' H 1 4.242 0.000 . . 1 . . A 24 C H5' . 17408 1 45 . 1 1 8 8 C H5'' H 1 4.108 0.000 . . 1 . . A 24 C H5'' . 17408 1 46 . 1 1 8 8 C H6 H 1 7.841 0.017 . . 12 . . A 24 C H6 . 17408 1 47 . 1 1 9 9 U H1' H 1 5.962 0.013 . . 5 . . A 25 U H1' . 17408 1 48 . 1 1 9 9 U H2' H 1 4.341 0.009 . . 4 . . A 25 U H2' . 17408 1 49 . 1 1 9 9 U H3' H 1 4.612 0.013 . . 3 . . A 25 U H3' . 17408 1 50 . 1 1 9 9 U H4' H 1 4.377 0.000 . . 1 . . A 25 U H4' . 17408 1 51 . 1 1 9 9 U H5 H 1 5.795 0.017 . . 6 . . A 25 U H5 . 17408 1 52 . 1 1 9 9 U H6 H 1 7.802 0.039 . . 11 . . A 25 U H6 . 17408 1 53 . 1 1 10 10 G H1 H 1 12.533 0.003 . . 3 . . A 26 G H1 . 17408 1 54 . 1 1 10 10 G H1' H 1 5.764 0.006 . . 18 . . A 26 G H1' . 17408 1 55 . 1 1 10 10 G H2' H 1 4.472 0.015 . . 2 . . A 26 G H2' . 17408 1 56 . 1 1 10 10 G H3' H 1 4.894 0.001 . . 4 . . A 26 G H3' . 17408 1 57 . 1 1 10 10 G H4' H 1 4.589 0.000 . . 1 . . A 26 G H4' . 17408 1 58 . 1 1 10 10 G H8 H 1 7.557 0.007 . . 17 . . A 26 G H8 . 17408 1 59 . 1 1 11 11 A H1' H 1 5.921 0.007 . . 16 . . A 27 A H1' . 17408 1 60 . 1 1 11 11 A H2 H 1 7.341 0.017 . . 21 . . A 27 A H2 . 17408 1 61 . 1 1 11 11 A H2' H 1 4.744 0.006 . . 2 . . A 27 A H2' . 17408 1 62 . 1 1 11 11 A H3' H 1 4.749 0.000 . . 1 . . A 27 A H3' . 17408 1 63 . 1 1 11 11 A H4' H 1 4.557 0.000 . . 1 . . A 27 A H4' . 17408 1 64 . 1 1 11 11 A H8 H 1 7.664 0.011 . . 15 . . A 27 A H8 . 17408 1 65 . 1 1 11 11 A H61 H 1 8.432 0.000 . . 1 . . A 27 A H61 . 17408 1 66 . 1 1 11 11 A H62 H 1 7.986 0.006 . . 4 . . A 27 A H62 . 17408 1 67 . 1 1 12 12 G H1 H 1 13.745 0.005 . . 18 . . A 28 G H1 . 17408 1 68 . 1 1 12 12 G H1' H 1 5.827 0.011 . . 25 . . A 28 G H1' . 17408 1 69 . 1 1 12 12 G H2' H 1 4.500 0.007 . . 5 . . A 28 G H2' . 17408 1 70 . 1 1 12 12 G H3' H 1 4.580 0.003 . . 3 . . A 28 G H3' . 17408 1 71 . 1 1 12 12 G H8 H 1 7.704 0.008 . . 5 . . A 28 G H8 . 17408 1 72 . 1 1 12 12 G H21 H 1 7.049 0.000 . . 1 . . A 28 G H21 . 17408 1 73 . 1 1 12 12 G H22 H 1 9.055 0.004 . . 3 . . A 28 G H22 . 17408 1 74 . 1 1 13 13 C H1' H 1 5.494 0.007 . . 17 . . A 29 C H1' . 17408 1 75 . 1 1 13 13 C H2' H 1 4.010 0.008 . . 13 . . A 29 C H2' . 17408 1 76 . 1 1 13 13 C H3' H 1 4.481 0.009 . . 2 . . A 29 C H3' . 17408 1 77 . 1 1 13 13 C H4' H 1 4.333 0.000 . . 1 . . A 29 C H4' . 17408 1 78 . 1 1 13 13 C H5 H 1 5.126 0.011 . . 15 . . A 29 C H5 . 17408 1 79 . 1 1 13 13 C H6 H 1 7.631 0.012 . . 22 . . A 29 C H6 . 17408 1 80 . 1 1 13 13 C H41 H 1 7.024 0.002 . . 2 . . A 29 C H41 . 17408 1 81 . 1 1 13 13 C H42 H 1 8.498 0.006 . . 7 . . A 29 C H42 . 17408 1 82 . 1 1 14 14 C H1' H 1 5.953 0.017 . . 15 . . A 30 C H1' . 17408 1 83 . 1 1 14 14 C H2' H 1 4.348 0.007 . . 3 . . A 30 C H2' . 17408 1 84 . 1 1 14 14 C H3' H 1 4.631 0.000 . . 1 . . A 30 C H3' . 17408 1 85 . 1 1 14 14 C H4' H 1 4.486 0.018 . . 2 . . A 30 C H4' . 17408 1 86 . 1 1 14 14 C H5 H 1 5.427 0.012 . . 8 . . A 30 C H5 . 17408 1 87 . 1 1 14 14 C H6 H 1 7.524 0.009 . . 27 . . A 30 C H6 . 17408 1 88 . 1 1 15 15 U H1' H 1 5.871 0.067 . . 5 . . A 31 U H1' . 17408 1 89 . 1 1 15 15 U H2' H 1 4.268 0.018 . . 3 . . A 31 U H2' . 17408 1 90 . 1 1 15 15 U H3' H 1 4.515 0.000 . . 1 . . A 31 U H3' . 17408 1 91 . 1 1 15 15 U H4' H 1 4.215 0.019 . . 2 . . A 31 U H4' . 17408 1 92 . 1 1 15 15 U H5 H 1 5.808 0.022 . . 6 . . A 31 U H5 . 17408 1 93 . 1 1 15 15 U H6 H 1 7.780 0.033 . . 9 . . A 31 U H6 . 17408 1 94 . 1 1 16 16 G H1' H 1 5.423 0.014 . . 14 . . A 32 G H1' . 17408 1 95 . 1 1 16 16 G H2' H 1 4.585 0.051 . . 4 . . A 32 G H2' . 17408 1 96 . 1 1 16 16 G H3' H 1 4.589 0.000 . . 1 . . A 32 G H3' . 17408 1 97 . 1 1 16 16 G H4' H 1 4.098 0.000 . . 1 . . A 32 G H4' . 17408 1 98 . 1 1 16 16 G H8 H 1 7.737 0.013 . . 12 . . A 32 G H8 . 17408 1 99 . 1 1 17 17 G H1' H 1 5.354 0.009 . . 16 . . A 33 G H1' . 17408 1 100 . 1 1 17 17 G H2' H 1 4.413 0.116 . . 6 . . A 33 G H2' . 17408 1 101 . 1 1 17 17 G H3' H 1 4.155 0.165 . . 6 . . A 33 G H3' . 17408 1 102 . 1 1 17 17 G H4' H 1 3.903 0.018 . . 2 . . A 33 G H4' . 17408 1 103 . 1 1 17 17 G H8 H 1 7.574 0.011 . . 10 . . A 33 G H8 . 17408 1 104 . 1 1 18 18 G H1' H 1 5.658 0.011 . . 23 . . A 34 G H1' . 17408 1 105 . 1 1 18 18 G H2' H 1 4.948 0.025 . . 12 . . A 34 G H2' . 17408 1 106 . 1 1 18 18 G H3' H 1 4.308 0.092 . . 3 . . A 34 G H3' . 17408 1 107 . 1 1 18 18 G H4' H 1 4.369 0.028 . . 4 . . A 34 G H4' . 17408 1 108 . 1 1 18 18 G H8 H 1 7.730 0.010 . . 17 . . A 34 G H8 . 17408 1 109 . 1 1 19 19 A H1' H 1 5.951 0.008 . . 16 . . A 35 A H1' . 17408 1 110 . 1 1 19 19 A H2 H 1 7.478 0.000 . . 2 . . A 35 A H2 . 17408 1 111 . 1 1 19 19 A H2' H 1 4.708 0.000 . . 2 . . A 35 A H2' . 17408 1 112 . 1 1 20 20 G H1 H 1 13.203 0.014 . . 9 . . A 36 G H1 . 17408 1 113 . 1 1 20 20 G H1' H 1 5.540 0.008 . . 18 . . A 36 G H1' . 17408 1 114 . 1 1 20 20 G H2' H 1 4.511 0.003 . . 5 . . A 36 G H2' . 17408 1 115 . 1 1 20 20 G H3' H 1 4.697 0.003 . . 3 . . A 36 G H3' . 17408 1 116 . 1 1 20 20 G H8 H 1 7.378 0.017 . . 21 . . A 36 G H8 . 17408 1 117 . 1 1 21 21 C H1' H 1 5.558 0.010 . . 16 . . A 37 C H1' . 17408 1 118 . 1 1 21 21 C H2' H 1 4.439 0.006 . . 8 . . A 37 C H2' . 17408 1 119 . 1 1 21 21 C H5 H 1 5.284 0.009 . . 22 . . A 37 C H5 . 17408 1 120 . 1 1 21 21 C H6 H 1 7.964 0.010 . . 20 . . A 37 C H6 . 17408 1 121 . 1 1 21 21 C H41 H 1 7.056 0.009 . . 3 . . A 37 C H41 . 17408 1 122 . 1 1 21 21 C H42 H 1 9.057 0.007 . . 6 . . A 37 C H42 . 17408 1 123 . 1 1 22 22 U H1' H 1 5.630 0.009 . . 10 . . A 38 U H1' . 17408 1 124 . 1 1 22 22 U H2' H 1 4.718 0.005 . . 2 . . A 38 U H2' . 17408 1 125 . 1 1 22 22 U H3 H 1 14.502 0.005 . . 21 . . A 38 U H3 . 17408 1 126 . 1 1 22 22 U H3' H 1 4.487 0.001 . . 3 . . A 38 U H3' . 17408 1 127 . 1 1 22 22 U H4' H 1 4.380 0.000 . . 1 . . A 38 U H4' . 17408 1 128 . 1 1 22 22 U H5 H 1 5.525 0.010 . . 11 . . A 38 U H5 . 17408 1 129 . 1 1 22 22 U H6 H 1 7.929 0.007 . . 15 . . A 38 U H6 . 17408 1 130 . 1 1 23 23 C H1' H 1 5.194 0.031 . . 20 . . A 39 C H1' . 17408 1 131 . 1 1 23 23 C H2' H 1 4.441 0.002 . . 2 . . A 39 C H2' . 17408 1 132 . 1 1 23 23 C H5 H 1 5.524 0.011 . . 10 . . A 39 C H5 . 17408 1 133 . 1 1 23 23 C H6 H 1 7.463 0.011 . . 18 . . A 39 C H6 . 17408 1 134 . 1 1 23 23 C H41 H 1 7.290 0.006 . . 3 . . A 39 C H41 . 17408 1 135 . 1 1 23 23 C H42 H 1 8.414 0.001 . . 2 . . A 39 C H42 . 17408 1 136 . 1 1 24 24 U H1' H 1 5.421 0.003 . . 4 . . A 40 U H1' . 17408 1 137 . 1 1 24 24 U H2' H 1 4.309 0.006 . . 4 . . A 40 U H2' . 17408 1 138 . 1 1 24 24 U H3' H 1 4.448 0.000 . . 2 . . A 40 U H3' . 17408 1 139 . 1 1 24 24 U H5 H 1 5.425 0.008 . . 13 . . A 40 U H5 . 17408 1 140 . 1 1 24 24 U H6 H 1 7.962 0.008 . . 12 . . A 40 U H6 . 17408 1 141 . 1 1 25 25 C H1' H 1 5.419 0.002 . . 20 . . A 41 C H1' . 17408 1 142 . 1 1 25 25 C H2' H 1 4.175 0.024 . . 5 . . A 41 C H2' . 17408 1 143 . 1 1 25 25 C H3' H 1 4.483 0.000 . . 1 . . A 41 C H3' . 17408 1 144 . 1 1 25 25 C H5 H 1 5.637 0.008 . . 21 . . A 41 C H5 . 17408 1 145 . 1 1 25 25 C H6 H 1 7.882 0.012 . . 21 . . A 41 C H6 . 17408 1 146 . 1 1 25 25 C H41 H 1 7.085 0.017 . . 7 . . A 41 C H41 . 17408 1 147 . 1 1 25 25 C H42 H 1 8.355 0.008 . . 8 . . A 41 C H42 . 17408 1 148 . 1 1 26 26 U H1' H 1 5.407 0.007 . . 10 . . A 42 U H1' . 17408 1 149 . 1 1 26 26 U H2' H 1 4.519 0.007 . . 4 . . A 42 U H2' . 17408 1 150 . 1 1 26 26 U H3 H 1 13.378 0.010 . . 12 . . A 42 U H3 . 17408 1 151 . 1 1 26 26 U H3' H 1 4.566 0.011 . . 2 . . A 42 U H3' . 17408 1 152 . 1 1 26 26 U H4' H 1 4.381 0.000 . . 1 . . A 42 U H4' . 17408 1 153 . 1 1 26 26 U H5 H 1 5.288 0.007 . . 14 . . A 42 U H5 . 17408 1 154 . 1 1 26 26 U H6 H 1 7.822 0.011 . . 15 . . A 42 U H6 . 17408 1 155 . 1 1 27 27 G H1 H 1 12.441 0.008 . . 14 . . A 43 G H1 . 17408 1 156 . 1 1 27 27 G H1' H 1 5.733 0.006 . . 33 . . A 43 G H1' . 17408 1 157 . 1 1 27 27 G H2' H 1 4.425 0.008 . . 13 . . A 43 G H2' . 17408 1 158 . 1 1 27 27 G H3' H 1 4.594 0.003 . . 3 . . A 43 G H3' . 17408 1 159 . 1 1 27 27 G H4' H 1 4.474 0.000 . . 1 . . A 43 G H4' . 17408 1 160 . 1 1 27 27 G H8 H 1 7.731 0.005 . . 20 . . A 43 G H8 . 17408 1 161 . 1 1 27 27 G H22 H 1 8.374 0.009 . . 4 . . A 43 G H22 . 17408 1 162 . 1 1 28 28 C H1' H 1 5.436 0.006 . . 19 . . A 44 C H1' . 17408 1 163 . 1 1 28 28 C H2' H 1 4.158 0.013 . . 5 . . A 44 C H2' . 17408 1 164 . 1 1 28 28 C H3' H 1 4.434 0.000 . . 1 . . A 44 C H3' . 17408 1 165 . 1 1 28 28 C H4' H 1 4.348 0.002 . . 2 . . A 44 C H4' . 17408 1 166 . 1 1 28 28 C H5 H 1 5.153 0.006 . . 28 . . A 44 C H5 . 17408 1 167 . 1 1 28 28 C H6 H 1 7.671 0.006 . . 33 . . A 44 C H6 . 17408 1 168 . 1 1 28 28 C H41 H 1 6.860 0.002 . . 4 . . A 44 C H41 . 17408 1 169 . 1 1 28 28 C H42 H 1 8.486 0.006 . . 5 . . A 44 C H42 . 17408 1 170 . 1 1 29 29 C H1' H 1 5.671 0.014 . . 16 . . A 45 C H1' . 17408 1 171 . 1 1 29 29 C H2' H 1 3.981 0.023 . . 10 . . A 45 C H2' . 17408 1 172 . 1 1 29 29 C H3' H 1 4.200 0.000 . . 2 . . A 45 C H3' . 17408 1 173 . 1 1 29 29 C H4' H 1 4.117 0.021 . . 2 . . A 45 C H4' . 17408 1 174 . 1 1 29 29 C H5 H 1 5.412 0.011 . . 16 . . A 45 C H5 . 17408 1 175 . 1 1 29 29 C H6 H 1 7.611 0.005 . . 20 . . A 45 C H6 . 17408 1 176 . 1 1 29 29 C H41 H 1 6.907 0.015 . . 2 . . A 45 C H41 . 17408 1 177 . 1 1 29 29 C H42 H 1 8.262 0.004 . . 3 . . A 45 C H42 . 17408 1 stop_ save_