data_16941 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16941 _Entry.Title ; Recognition of HIV TAR RNA by peptide mimetic of Tat protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-05-20 _Entry.Accession_date 2010-05-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Amy Davidson . . . 16941 2 Krystyna Patora-Komisarska . . . 16941 3 John Robinson . . . 16941 4 Gabriele Varani . . . 16941 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' . 16941 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HIV-1 TAR' . 16941 'RNA recognition' . 16941 Tat . 16941 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16941 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 275 16941 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 . . 2011-01-18 2010-05-20 update BMRB 'update entry citation' 16941 1 . . 2010-08-24 2010-05-20 original author 'original release' 16941 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2A9X 'BIV TAR and BIV Tat mimic' 16941 PDB 2KDQ 'HIV-1 and peptide mimic of Tat protein' 16941 PDB 2KX5 'BMRB Entry Tracking System' 16941 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16941 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20724442 _Citation.Full_citation . _Citation.Title 'Essential structural requirements for specific recognition of HIV TAR RNA by peptide mimetics of Tat protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 39 _Citation.Journal_issue 1 _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 248 _Citation.Page_last 256 _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 . . . 16941 1 2 Krystyna Patora-Komisarska . . . 16941 1 3 John Robinson . A. . 16941 1 4 Gabriele Varani . . . 16941 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16941 _Assembly.ID 1 _Assembly.Name 47-MER _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'DNA/RNA (47-MER)' 1 $HIV-1_TAR_KP-Z-41 A . yes native no no . . . 16941 1 2 peptide 2 $peptide B . yes native no no . . . 16941 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 2 . 2 CYS 4 4 SG . 2 . 2 CYS 13 13 SG . . . . . . . . . . 16941 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2kx5 . . 'solution NMR' . . . 16941 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 . . 'Slow exchange' 16941 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HIV-1_TAR_KP-Z-41 _Entity.Sf_category entity _Entity.Sf_framecode HIV-1_TAR_KP-Z-41 _Entity.Entry_ID 16941 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HIV-1_TAR/KP-Z-41 _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 17-45 _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 'HIV-1 TAR RNA hairpin' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11193.474 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID "located at 5' end of HIV-1 RNA, promotes transcription activation by binding viral protein Tat" 16941 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 17 G . 16941 1 2 18 G . 16941 1 3 19 C . 16941 1 4 20 A . 16941 1 5 21 G . 16941 1 6 22 A . 16941 1 7 23 U . 16941 1 8 24 C . 16941 1 9 25 U . 16941 1 10 26 G . 16941 1 11 27 A . 16941 1 12 28 G . 16941 1 13 29 C . 16941 1 14 30 C . 16941 1 15 31 U . 16941 1 16 32 G . 16941 1 17 33 G . 16941 1 18 34 G . 16941 1 19 35 A . 16941 1 20 36 G . 16941 1 21 37 C . 16941 1 22 38 U . 16941 1 23 39 C . 16941 1 24 40 U . 16941 1 25 41 C . 16941 1 26 42 U . 16941 1 27 43 G . 16941 1 28 44 C . 16941 1 29 45 C . 16941 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 16941 1 . G 2 2 16941 1 . C 3 3 16941 1 . A 4 4 16941 1 . G 5 5 16941 1 . A 6 6 16941 1 . U 7 7 16941 1 . C 8 8 16941 1 . U 9 9 16941 1 . G 10 10 16941 1 . A 11 11 16941 1 . G 12 12 16941 1 . C 13 13 16941 1 . C 14 14 16941 1 . U 15 15 16941 1 . G 16 16 16941 1 . G 17 17 16941 1 . G 18 18 16941 1 . A 19 19 16941 1 . G 20 20 16941 1 . C 21 21 16941 1 . U 22 22 16941 1 . C 23 23 16941 1 . U 24 24 16941 1 . C 25 25 16941 1 . U 26 26 16941 1 . G 27 27 16941 1 . C 28 28 16941 1 . C 29 29 16941 1 stop_ save_ save_peptide _Entity.Sf_category entity _Entity.Sf_framecode peptide _Entity.Entry_ID 16941 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code RVRCRQRKGRRICIRIXP _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1-18 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment KP-Z-41 _Entity.Mutation 'D-Pro at position 17' _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 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2KX5 . "Recognition Of Hiv Tar Rna By Peptide Mimetic Of Tat Protein" . . . . . 100.00 18 100.00 100.00 1.61e+00 . . . . 16941 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ARG . 16941 2 2 . VAL . 16941 2 3 . ARG . 16941 2 4 . CYS . 16941 2 5 . ARG . 16941 2 6 . GLN . 16941 2 7 . ARG . 16941 2 8 . LYS . 16941 2 9 . GLY . 16941 2 10 . ARG . 16941 2 11 . ARG . 16941 2 12 . ILE . 16941 2 13 . CYS . 16941 2 14 . ILE . 16941 2 15 . ARG . 16941 2 16 . ILE . 16941 2 17 . DPR . 16941 2 18 . PRO . 16941 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 . ARG 1 1 16941 2 . VAL 2 2 16941 2 . ARG 3 3 16941 2 . CYS 4 4 16941 2 . ARG 5 5 16941 2 . GLN 6 6 16941 2 . ARG 7 7 16941 2 . LYS 8 8 16941 2 . GLY 9 9 16941 2 . ARG 10 10 16941 2 . ARG 11 11 16941 2 . ILE 12 12 16941 2 . CYS 13 13 16941 2 . ILE 14 14 16941 2 . ARG 15 15 16941 2 . ILE 16 16 16941 2 . DPR 17 17 16941 2 . PRO 18 18 16941 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 16941 _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-1_TAR_KP-Z-41 . 11676 virus . HIV-1 HIV-1 . . virus . Lentivirus HIV-1 . . . . . . . . . . . . . . . . . . . . . 16941 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 16941 _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-1_TAR_KP-Z-41 . 'in vitro transcription' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16941 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 16941 _Chem_comp.ID DPR _Chem_comp.Provenance . _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DPR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _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 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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Dec 5 11:24:14 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 C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 16941 DPR C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 16941 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 16941 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 16941 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 16941 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 16941 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 16941 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 16941 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 16941 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 0 . . . . no no . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 16941 DPR CA . CA . . C . . R 0 . . . . no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 16941 DPR CB . CB . . C . . N 0 . . . . no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 16941 DPR CG . CG . . C . . N 0 . . . . no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 16941 DPR CD . CD . . C . . N 0 . . . . no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 16941 DPR C . C . . C . . N 0 . . . . no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 16941 DPR O . O . . O . . N 0 . . . . no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 16941 DPR OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 16941 DPR H . H . . H . . N 0 . . . . no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 16941 DPR HA . HA . . H . . N 0 . . . . no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 16941 DPR HB2 . HB2 . . H . . N 0 . . . . no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 16941 DPR HB3 . HB3 . . H . . N 0 . . . . no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 16941 DPR HG2 . HG2 . . H . . N 0 . . . . no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 16941 DPR HG3 . HG3 . . H . . N 0 . . . . no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 16941 DPR HD2 . HD2 . . H . . N 0 . . . . no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 16941 DPR HD3 . HD3 . . H . . N 0 . . . . no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 16941 DPR HXT . HXT . . H . . N 0 . . . . no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 16941 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 . 16941 DPR 2 . SING N CD no N 2 . 16941 DPR 3 . SING N H no N 3 . 16941 DPR 4 . SING CA CB no N 4 . 16941 DPR 5 . SING CA C no N 5 . 16941 DPR 6 . SING CA HA no N 6 . 16941 DPR 7 . SING CB CG no N 7 . 16941 DPR 8 . SING CB HB2 no N 8 . 16941 DPR 9 . SING CB HB3 no N 9 . 16941 DPR 10 . SING CG CD no N 10 . 16941 DPR 11 . SING CG HG2 no N 11 . 16941 DPR 12 . SING CG HG3 no N 12 . 16941 DPR 13 . SING CD HD2 no N 13 . 16941 DPR 14 . SING CD HD3 no N 14 . 16941 DPR 15 . DOUB C O no N 15 . 16941 DPR 16 . SING C OXT no N 16 . 16941 DPR 17 . SING OXT HXT no N 17 . 16941 DPR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16941 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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-1 TAR/KP-Z-41' 'natural abundance' . . 1 $HIV-1_TAR_KP-Z-41 . . 1 . . mM . . . . 16941 1 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16941 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16941 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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-1 TAR/KP-Z-41' 'natural abundance' . . 1 $HIV-1_TAR_KP-Z-41 . . 1 . . mM . . . . 16941 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16941 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16941 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16941 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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-1 TAR/KP-Z-41' '[U-98% 13C; U-98% 15N]' . . 1 $HIV-1_TAR_KP-Z-41 . . 1 . . mM . . . . 16941 3 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16941 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16941 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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-1 TAR/KP-Z-41' [U-2H] . . 1 $HIV-1_TAR_KP-Z-41 . . 1 . . mM . . . . 16941 4 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16941 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 16941 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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-1 TAR/KP-Z-41' '[U-98% 13C; U-98% 15N]' . . 1 $HIV-1_TAR_KP-Z-41 . . 1 . . mM . . . . 16941 5 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16941 5 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16941 5 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 16941 _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' 0.01 . M 16941 1 pH 6.6 . pH 16941 1 pressure 1 . atm 16941 1 temperature 277 . K 16941 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 16941 _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' 0.01 . M 16941 2 pH 6.6 . pH 16941 2 pressure 1 . atm 16941 2 temperature 298 . K 16941 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16941 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16941 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16941 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16941 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16941 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16941 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16941 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16941 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16941 3 'peak picking' 16941 3 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 16941 _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 16941 _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 16941 _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 . . . 16941 1 2 spectrometer_2 Bruker DMX . 600 . . . 16941 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 16941 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16941 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16941 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16941 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16941 1 5 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16941 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16941 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16941 1 8 '2D F1fF2f NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16941 1 9 '2D F1fF2f NOESY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16941 1 10 '2D F1fF2f TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16941 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 16941 _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 4.7 internal direct 1.0 . . . . . . . . . 16941 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 16941 _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 $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 2 '2D 1H-1H COSY' . . . 16941 1 3 '2D 1H-1H NOESY' . . . 16941 1 4 '3D HCCH-TOCSY' . . . 16941 1 5 '3D 1H-13C NOESY' . . . 16941 1 6 '2D 1H-1H NOESY' . . . 16941 1 7 '2D 1H-1H NOESY' . . . 16941 1 8 '2D F1fF2f NOESY' . . . 16941 1 9 '2D F1fF2f NOESY' . . . 16941 1 10 '2D F1fF2f TOCSY' . . . 16941 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $NMRPipe . . 16941 1 3 $SPARKY . . 16941 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 3 3 C H1' H 1 5.615 0.011 12 . . . . . 19 C H1' . 16941 1 2 . 1 1 3 3 C H2' H 1 4.680 0.019 9 . . . . . 19 C H2' . 16941 1 3 . 1 1 3 3 C H5 H 1 5.324 0.014 5 1 . . . . 19 C H5 . 16941 1 4 . 1 1 3 3 C H6 H 1 7.700 0.018 7 1 . . . . 19 C H6 . 16941 1 5 . 1 1 4 4 A H61 H 1 7.765 0.012 2 1 . . . . 20 A HN . 16941 1 6 . 1 1 4 4 A H1' H 1 6.062 0.011 19 . . . . . 20 A H1' . 16941 1 7 . 1 1 4 4 A H2 H 1 7.047 0.017 14 1 . . . . 20 A H2 . 16941 1 8 . 1 1 4 4 A H2' H 1 4.807 0.016 11 . . . . . 20 A H2' . 16941 1 9 . 1 1 4 4 A H8 H 1 7.966 0.007 9 1 . . . . 20 A H8 . 16941 1 10 . 1 1 5 5 G H21 H 1 7.304 0.027 2 1 . . . . 21 G HN . 16941 1 11 . 1 1 5 5 G H1 H 1 12.680 0.030 17 1 . . . . 21 G H1 . 16941 1 12 . 1 1 5 5 G H1' H 1 5.571 0.012 17 . . . . . 21 G H1' . 16941 1 13 . 1 1 5 5 G H2' H 1 4.489 0.016 12 . . . . . 21 G H2' . 16941 1 14 . 1 1 5 5 G H8 H 1 6.910 0.003 16 1 . . . . 21 G H8 . 16941 1 15 . 1 1 6 6 A H61 H 1 8.212 0.005 2 1 . . . . 22 A HN . 16941 1 16 . 1 1 6 6 A H1' H 1 6.082 0.016 18 . . . . . 22 A H1' . 16941 1 17 . 1 1 6 6 A H2 H 1 7.058 0.023 11 1 . . . . 22 A H2 . 16941 1 18 . 1 1 6 6 A H2' H 1 4.302 0.008 7 . . . . . 22 A H2' . 16941 1 19 . 1 1 6 6 A H8 H 1 7.798 0.004 13 1 . . . . 22 A H8 . 16941 1 20 . 1 1 7 7 U H1' H 1 5.989 0.003 14 . . . . . 23 U H1' . 16941 1 21 . 1 1 7 7 U H2' H 1 4.852 0.004 9 . . . . . 23 U H2' . 16941 1 22 . 1 1 7 7 U H3 H 1 14.228 0.003 4 1 . . . . 23 U H3 . 16941 1 23 . 1 1 7 7 U H5 H 1 5.152 0.003 8 1 . . . . 23 U H5 . 16941 1 24 . 1 1 7 7 U H6 H 1 7.912 0.004 12 1 . . . . 23 U H6 . 16941 1 25 . 1 1 8 8 C H1' H 1 6.142 0.006 13 . . . . . 24 C H1' . 16941 1 26 . 1 1 8 8 C H2' H 1 4.505 0.006 7 . . . . . 24 C H2' . 16941 1 27 . 1 1 8 8 C H5 H 1 6.174 0.014 4 1 . . . . 24 C H5 . 16941 1 28 . 1 1 8 8 C H6 H 1 7.973 0.003 10 1 . . . . 24 C H6 . 16941 1 29 . 1 1 9 9 U H1' H 1 6.241 0.006 7 . . . . . 25 U H1' . 16941 1 30 . 1 1 9 9 U H2' H 1 4.579 0.006 8 . . . . . 25 U H2' . 16941 1 31 . 1 1 9 9 U H5 H 1 6.030 0.016 2 1 . . . . 25 U H5 . 16941 1 32 . 1 1 9 9 U H6 H 1 8.071 0.004 6 1 . . . . 25 U H6 . 16941 1 33 . 1 1 10 10 G H21 H 1 8.204 0.003 2 1 . . . . 26 G HN . 16941 1 34 . 1 1 10 10 G H1 H 1 12.769 0.018 14 1 . . . . 26 G H1 . 16941 1 35 . 1 1 10 10 G H1' H 1 6.100 0.005 9 . . . . . 26 G H1' . 16941 1 36 . 1 1 10 10 G H2' H 1 5.176 0.007 7 . . . . . 26 G H2' . 16941 1 37 . 1 1 10 10 G H3' H 1 5.168 0.002 3 . . . . . 26 G H3' . 16941 1 38 . 1 1 10 10 G H8 H 1 7.850 0.002 15 1 . . . . 26 G H8 . 16941 1 39 . 1 1 11 11 A H1' H 1 6.111 0.007 8 . . . . . 27 A H1' . 16941 1 40 . 1 1 11 11 A H2 H 1 7.448 0.015 16 1 . . . . 27 A H2 . 16941 1 41 . 1 1 11 11 A H2' H 1 4.802 0.008 7 . . . . . 27 A H2' . 16941 1 42 . 1 1 11 11 A H8 H 1 7.989 0.010 8 1 . . . . 27 A H8 . 16941 1 43 . 1 1 12 12 G H1 H 1 13.831 0.017 15 1 . . . . 28 G H1 . 16941 1 44 . 1 1 12 12 G H1' H 1 6.036 0.006 16 . . . . . 28 G H1' . 16941 1 45 . 1 1 12 12 G H2' H 1 4.700 0.010 7 . . . . . 28 G H2' . 16941 1 46 . 1 1 12 12 G H8 H 1 7.830 0.005 7 1 . . . . 28 G H8 . 16941 1 47 . 1 1 13 13 C H1' H 1 5.612 0.004 8 . . . . . 29 C H1' . 16941 1 48 . 1 1 13 13 C H2' H 1 4.419 0.006 12 . . . . . 29 C H2' . 16941 1 49 . 1 1 13 13 C H5 H 1 5.276 0.013 4 1 . . . . 29 C H5 . 16941 1 50 . 1 1 13 13 C H6 H 1 7.656 0.013 15 1 . . . . 29 C H6 . 16941 1 51 . 1 1 14 14 C H1' H 1 5.798 0.007 16 . . . . . 30 C H1' . 16941 1 52 . 1 1 14 14 C H2' H 1 4.474 0.004 8 . . . . . 30 C H2' . 16941 1 53 . 1 1 14 14 C H5 H 1 5.559 0.003 2 1 . . . . 30 C H5 . 16941 1 54 . 1 1 14 14 C H6 H 1 7.715 0.002 7 1 . . . . 30 C H6 . 16941 1 55 . 1 1 15 15 U H1' H 1 5.646 0.004 8 . . . . . 31 U H1' . 16941 1 56 . 1 1 15 15 U H2' H 1 4.365 0.007 10 . . . . . 31 U H2' . 16941 1 57 . 1 1 15 15 U H6 H 1 7.818 0.004 8 1 . . . . 31 U H6 . 16941 1 58 . 1 1 16 16 G H1' H 1 5.554 0.002 6 . . . . . 32 G H1' . 16941 1 59 . 1 1 16 16 G H2' H 1 4.677 0.000 1 . . . . . 32 G H2' . 16941 1 60 . 1 1 16 16 G H8 H 1 7.839 0.013 5 1 . . . . 32 G H8 . 16941 1 61 . 1 1 17 17 G H1' H 1 5.828 0.009 4 . . . . . 33 G H1' . 16941 1 62 . 1 1 17 17 G H2' H 1 4.869 0.000 1 . . . . . 33 G H2' . 16941 1 63 . 1 1 17 17 G H8 H 1 7.891 0.001 6 1 . . . . 33 G H8 . 16941 1 64 . 1 1 18 18 G H1' H 1 6.033 0.005 15 . . . . . 34 G H1' . 16941 1 65 . 1 1 18 18 G H2' H 1 5.063 0.006 10 . . . . . 34 G H2' . 16941 1 66 . 1 1 18 18 G H8 H 1 8.089 0.005 15 1 . . . . 34 G H8 . 16941 1 67 . 1 1 19 19 A H1' H 1 6.221 0.007 12 . . . . . 35 A H1' . 16941 1 68 . 1 1 19 19 A H2 H 1 8.296 0.002 10 1 . . . . 35 A H2 . 16941 1 69 . 1 1 19 19 A H2' H 1 4.939 0.000 1 . . . . . 35 A H2' . 16941 1 70 . 1 1 19 19 A H4' H 1 4.703 0.000 1 . . . . . 35 A H4' . 16941 1 71 . 1 1 19 19 A H5' H 1 4.445 0.000 1 . . . . . 35 A H5' . 16941 1 72 . 1 1 19 19 A H5'' H 1 4.349 0.000 1 2 . . . . 35 A H5'' . 16941 1 73 . 1 1 19 19 A H8 H 1 8.514 0.006 16 1 . . . . 35 A H8 . 16941 1 74 . 1 1 20 20 G H1 H 1 13.285 0.020 9 1 . . . . 36 G H1 . 16941 1 75 . 1 1 20 20 G H1' H 1 5.819 0.007 9 . . . . . 36 G H1' . 16941 1 76 . 1 1 20 20 G H2' H 1 4.821 0.025 6 . . . . . 36 G H2' . 16941 1 77 . 1 1 20 20 G H8 H 1 7.877 0.007 5 1 . . . . 36 G H8 . 16941 1 78 . 1 1 21 21 C H1' H 1 5.751 0.010 11 . . . . . 37 C H1' . 16941 1 79 . 1 1 21 21 C H2' H 1 4.719 0.008 8 . . . . . 37 C H2' . 16941 1 80 . 1 1 21 21 C H5 H 1 5.320 0.002 4 1 . . . . 37 C H5 . 16941 1 81 . 1 1 21 21 C H6 H 1 7.916 0.002 7 1 . . . . 37 C H6 . 16941 1 82 . 1 1 22 22 U H1' H 1 5.808 0.016 11 . . . . . 38 U H1' . 16941 1 83 . 1 1 22 22 U H2' H 1 4.865 0.004 7 . . . . . 38 U H2' . 16941 1 84 . 1 1 22 22 U H3 H 1 14.477 0.018 14 1 . . . . 38 U H3 . 16941 1 85 . 1 1 22 22 U H5 H 1 5.579 0.014 5 1 . . . . 38 U H5 . 16941 1 86 . 1 1 22 22 U H6 H 1 7.837 0.012 10 1 . . . . 38 U H6 . 16941 1 87 . 1 1 23 23 C H1' H 1 5.264 0.010 15 . . . . . 39 C H1' . 16941 1 88 . 1 1 23 23 C H2' H 1 4.604 0.006 13 . . . . . 39 C H2' . 16941 1 89 . 1 1 23 23 C H3' H 1 4.044 0.014 6 . . . . . 39 C H3' . 16941 1 90 . 1 1 23 23 C H5 H 1 5.691 0.026 8 1 . . . . 39 C H5 . 16941 1 91 . 1 1 23 23 C H6 H 1 7.629 0.021 19 1 . . . . 39 C H6 . 16941 1 92 . 1 1 24 24 U H1' H 1 5.587 0.005 13 . . . . . 40 U H1' . 16941 1 93 . 1 1 24 24 U H2' H 1 4.532 0.014 9 . . . . . 40 U H2' . 16941 1 94 . 1 1 24 24 U H3 H 1 14.257 0.011 16 1 . . . . 40 U H3 . 16941 1 95 . 1 1 24 24 U H5 H 1 5.537 0.004 4 1 . . . . 40 U H5 . 16941 1 96 . 1 1 24 24 U H6 H 1 8.045 0.019 19 1 . . . . 40 U H6 . 16941 1 97 . 1 1 25 25 C H1' H 1 5.573 0.011 14 . . . . . 41 C H1' . 16941 1 98 . 1 1 25 25 C H2' H 1 4.309 0.007 12 . . . . . 41 C H2' . 16941 1 99 . 1 1 25 25 C H5 H 1 5.774 0.010 8 1 . . . . 41 C H5 . 16941 1 100 . 1 1 25 25 C H6 H 1 7.994 0.024 8 1 . . . . 41 C H6 . 16941 1 101 . 1 1 26 26 U H1' H 1 5.547 0.008 13 . . . . . 42 U H1' . 16941 1 102 . 1 1 26 26 U H2' H 1 4.654 0.022 8 . . . . . 42 U H2' . 16941 1 103 . 1 1 26 26 U H3 H 1 13.422 0.016 9 1 . . . . 42 U H3 . 16941 1 104 . 1 1 26 26 U H5 H 1 5.419 0.006 4 1 . . . . 42 U H5 . 16941 1 105 . 1 1 26 26 U H6 H 1 7.948 0.023 9 1 . . . . 42 U H6 . 16941 1 106 . 1 1 27 27 G H1 H 1 12.553 0.020 10 1 . . . . 43 G H1 . 16941 1 107 . 1 1 27 27 G H1' H 1 5.893 0.007 18 . . . . . 43 G H1' . 16941 1 108 . 1 1 27 27 G H2' H 1 4.575 0.014 9 . . . . . 43 G H2' . 16941 1 109 . 1 1 27 27 G H3' H 1 4.696 0.005 2 . . . . . 43 G H3' . 16941 1 110 . 1 1 27 27 G H8 H 1 7.898 0.009 11 1 . . . . 43 G H8 . 16941 1 111 . 1 1 28 28 C H1' H 1 5.578 0.011 14 . . . . . 44 C H1' . 16941 1 112 . 1 1 28 28 C H2' H 1 4.310 0.009 9 . . . . . 44 C H2' . 16941 1 113 . 1 1 28 28 C H5 H 1 5.263 0.009 4 1 . . . . 44 C H5 . 16941 1 114 . 1 1 28 28 C H6 H 1 7.791 0.011 12 1 . . . . 44 C H6 . 16941 1 115 . 1 1 29 29 C H1' H 1 5.828 0.016 10 . . . . . 45 C H1' . 16941 1 116 . 1 1 29 29 C H2' H 1 4.084 0.007 9 . . . . . 45 C H2' . 16941 1 117 . 1 1 29 29 C H4' H 1 4.245 0.001 2 . . . . . 45 C H4' . 16941 1 118 . 1 1 29 29 C H6 H 1 7.753 0.008 10 1 . . . . 45 C H6 . 16941 1 119 . 2 2 1 1 ARG H H 1 8.009 0.003 14 1 . . . . 1 R HN . 16941 1 120 . 2 2 1 1 ARG HA H 1 4.687 0.004 19 1 . . . . 1 R HA . 16941 1 121 . 2 2 1 1 ARG HB2 H 1 1.978 0.004 12 2 . . . . 1 R HB2 . 16941 1 122 . 2 2 1 1 ARG HB3 H 1 1.978 0.004 12 2 . . . . 1 R HB3 . 16941 1 123 . 2 2 1 1 ARG HD2 H 1 3.421 0.005 14 . . . . . 1 R HD1 . 16941 1 124 . 2 2 1 1 ARG HD3 H 1 3.293 0.013 12 2 . . . . 1 R HD2 . 16941 1 125 . 2 2 1 1 ARG HG2 H 1 1.673 0.011 13 2 . . . . 1 R HG . 16941 1 126 . 2 2 1 1 ARG HG3 H 1 1.673 0.011 13 2 . . . . 1 R HG . 16941 1 127 . 2 2 1 1 ARG HH11 H 1 7.449 0.002 6 2 . . . . 1 R HH1* . 16941 1 128 . 2 2 1 1 ARG HH12 H 1 7.449 0.002 6 2 . . . . 1 R HH1* . 16941 1 129 . 2 2 1 1 ARG HH21 H 1 6.974 0.014 2 2 . . . . 1 R HH2* . 16941 1 130 . 2 2 1 1 ARG HH22 H 1 6.974 0.014 2 2 . . . . 1 R HH2* . 16941 1 131 . 2 2 2 2 VAL H H 1 8.705 0.004 11 1 . . . . 2 V HN . 16941 1 132 . 2 2 2 2 VAL HA H 1 4.798 0.003 7 1 . . . . 2 V HA . 16941 1 133 . 2 2 2 2 VAL HB H 1 1.890 0.004 6 1 . . . . 2 V HB . 16941 1 134 . 2 2 2 2 VAL HG11 H 1 0.755 0.020 18 2 . . . . 2 V HG1 . 16941 1 135 . 2 2 2 2 VAL HG12 H 1 0.755 0.020 18 2 . . . . 2 V HG1 . 16941 1 136 . 2 2 2 2 VAL HG13 H 1 0.755 0.020 18 2 . . . . 2 V HG1 . 16941 1 137 . 2 2 2 2 VAL HG21 H 1 0.836 0.003 13 2 . . . . 2 V HG2 . 16941 1 138 . 2 2 2 2 VAL HG22 H 1 0.836 0.003 13 2 . . . . 2 V HG2 . 16941 1 139 . 2 2 2 2 VAL HG23 H 1 0.836 0.003 13 2 . . . . 2 V HG2 . 16941 1 140 . 2 2 3 3 ARG HA H 1 4.775 0.009 11 1 . . . . 3 R HA . 16941 1 141 . 2 2 3 3 ARG HB2 H 1 1.812 0.003 5 2 . . . . 3 R HB2 . 16941 1 142 . 2 2 3 3 ARG HB3 H 1 1.812 0.003 5 2 . . . . 3 R HB3 . 16941 1 143 . 2 2 3 3 ARG HD2 H 1 3.104 0.001 6 . . . . . 3 R HD1 . 16941 1 144 . 2 2 3 3 ARG HD3 H 1 3.327 0.008 9 2 . . . . 3 R HD2 . 16941 1 145 . 2 2 3 3 ARG HG2 H 1 1.648 0.010 8 . . . . . 3 R HG1 . 16941 1 146 . 2 2 3 3 ARG HG3 H 1 1.477 0.007 11 2 . . . . 3 R HG2 . 16941 1 147 . 2 2 3 3 ARG HH11 H 1 7.369 0.000 1 . . . . . 3 R HH1* . 16941 1 148 . 2 2 3 3 ARG HH12 H 1 7.369 0.000 1 . . . . . 3 R HH1* . 16941 1 149 . 2 2 4 4 CYS H H 1 9.311 0.012 6 1 . . . . 4 C HN . 16941 1 150 . 2 2 4 4 CYS HA H 1 5.867 0.004 20 1 . . . . 4 C HA . 16941 1 151 . 2 2 4 4 CYS HB2 H 1 3.103 0.013 8 . . . . . 4 C HB1 . 16941 1 152 . 2 2 4 4 CYS HB3 H 1 2.761 0.008 10 2 . . . . 4 C HB2 . 16941 1 153 . 2 2 5 5 ARG H H 1 9.213 0.002 5 1 . . . . 5 R HN . 16941 1 154 . 2 2 5 5 ARG HA H 1 4.802 0.010 8 1 . . . . 5 R HA . 16941 1 155 . 2 2 5 5 ARG HB2 H 1 2.125 0.005 7 . . . . . 5 R HB1 . 16941 1 156 . 2 2 5 5 ARG HB3 H 1 1.664 0.002 4 2 . . . . 5 R HB2 . 16941 1 157 . 2 2 5 5 ARG HD2 H 1 2.913 0.006 6 . . . . . 5 R HD2 . 16941 1 158 . 2 2 5 5 ARG HD3 H 1 2.902 0.000 1 2 . . . . 5 R HD3 . 16941 1 159 . 2 2 5 5 ARG HG2 H 1 1.514 0.022 3 . . . . . 5 R HG1 . 16941 1 160 . 2 2 5 5 ARG HG3 H 1 1.615 0.005 5 2 . . . . 5 R HG2 . 16941 1 161 . 2 2 6 6 GLN H H 1 8.431 0.007 7 1 . . . . 6 Q HN . 16941 1 162 . 2 2 6 6 GLN HA H 1 4.992 0.005 10 1 . . . . 6 Q HA . 16941 1 163 . 2 2 6 6 GLN HB2 H 1 2.092 0.010 13 2 . . . . 6 Q HB2 . 16941 1 164 . 2 2 6 6 GLN HB3 H 1 2.092 0.010 13 2 . . . . 6 Q HB3 . 16941 1 165 . 2 2 6 6 GLN HG2 H 1 2.422 0.004 9 . . . . . 6 Q HG1 . 16941 1 166 . 2 2 6 6 GLN HG3 H 1 2.301 0.010 9 2 . . . . 6 Q HG2 . 16941 1 167 . 2 2 6 6 GLN HE21 H 1 7.742 0.008 10 . . . . . 6 Q HN1 . 16941 1 168 . 2 2 6 6 GLN HE22 H 1 6.826 0.004 7 . . . . . 6 Q HN2 . 16941 1 169 . 2 2 7 7 ARG H H 1 9.111 0.009 9 1 . . . . 7 R HN . 16941 1 170 . 2 2 7 7 ARG HA H 1 4.342 0.005 15 1 . . . . 7 R HA . 16941 1 171 . 2 2 7 7 ARG HB2 H 1 1.739 0.001 6 . . . . . 7 R HB1 . 16941 1 172 . 2 2 7 7 ARG HB3 H 1 1.746 0.000 2 2 . . . . 7 R HB2 . 16941 1 173 . 2 2 7 7 ARG HD2 H 1 2.955 0.001 3 . . . . . 7 R HD1 . 16941 1 174 . 2 2 7 7 ARG HD3 H 1 2.579 0.010 8 2 . . . . 7 R HD2 . 16941 1 175 . 2 2 7 7 ARG HG2 H 1 1.308 0.011 15 2 . . . . 7 R HG . 16941 1 176 . 2 2 7 7 ARG HG3 H 1 1.308 0.011 15 2 . . . . 7 R HG . 16941 1 177 . 2 2 8 8 LYS H H 1 9.733 0.006 4 1 . . . . 8 K HN . 16941 1 178 . 2 2 8 8 LYS HA H 1 3.779 0.006 10 1 . . . . 8 K HA . 16941 1 179 . 2 2 8 8 LYS HB2 H 1 1.885 0.004 4 2 . . . . 8 K HB2 . 16941 1 180 . 2 2 8 8 LYS HB3 H 1 1.885 0.004 4 2 . . . . 8 K HB3 . 16941 1 181 . 2 2 8 8 LYS HD2 H 1 1.662 0.002 4 . . . . . 8 K HD1 . 16941 1 182 . 2 2 8 8 LYS HD3 H 1 1.717 0.012 5 2 . . . . 8 K HD2 . 16941 1 183 . 2 2 8 8 LYS HE2 H 1 3.071 0.017 5 . . . . . 8 K HE1 . 16941 1 184 . 2 2 8 8 LYS HG2 H 1 1.344 0.011 6 . . . . . 8 K HG1 . 16941 1 185 . 2 2 8 8 LYS HG3 H 1 1.409 0.005 2 2 . . . . 8 K HG2 . 16941 1 186 . 2 2 8 8 LYS HZ1 H 1 7.699 0.001 5 . . . . . 8 K NH3 . 16941 1 187 . 2 2 8 8 LYS HZ2 H 1 7.699 0.001 5 . . . . . 8 K NH3 . 16941 1 188 . 2 2 8 8 LYS HZ3 H 1 7.699 0.001 5 . . . . . 8 K NH3 . 16941 1 189 . 2 2 9 9 GLY H H 1 7.851 0.008 4 1 . . . . 9 G HN . 16941 1 190 . 2 2 9 9 GLY HA2 H 1 4.236 0.011 3 . . . . . 9 G HA1 . 16941 1 191 . 2 2 9 9 GLY HA3 H 1 3.720 0.001 2 2 . . . . 9 G HA2 . 16941 1 192 . 2 2 10 10 ARG H H 1 9.114 0.009 6 1 . . . . 10 R HN . 16941 1 193 . 2 2 10 10 ARG HA H 1 4.734 0.016 11 1 . . . . 10 R HA . 16941 1 194 . 2 2 10 10 ARG HB2 H 1 1.970 0.004 7 . . . . . 10 R HB1 . 16941 1 195 . 2 2 10 10 ARG HB3 H 1 1.858 0.006 7 2 . . . . 10 R HB2 . 16941 1 196 . 2 2 10 10 ARG HD2 H 1 3.093 0.003 7 . . . . . 10 R HD1 . 16941 1 197 . 2 2 10 10 ARG HD3 H 1 2.962 0.005 9 2 . . . . 10 R HD2 . 16941 1 198 . 2 2 10 10 ARG HE H 1 7.743 0.000 1 1 . . . . 10 R HE . 16941 1 199 . 2 2 10 10 ARG HG2 H 1 1.697 0.000 3 . . . . . 10 R HG1 . 16941 1 200 . 2 2 10 10 ARG HG3 H 1 1.473 0.011 2 2 . . . . 10 R HG2 . 16941 1 201 . 2 2 10 10 ARG HH11 H 1 7.373 0.006 2 . . . . . 10 R HH1* . 16941 1 202 . 2 2 10 10 ARG HH12 H 1 7.373 0.006 2 . . . . . 10 R HH1* . 16941 1 203 . 2 2 11 11 ARG H H 1 9.028 0.024 6 1 . . . . 11 R HN . 16941 1 204 . 2 2 11 11 ARG HA H 1 4.789 0.007 6 1 . . . . 11 R HA . 16941 1 205 . 2 2 11 11 ARG HB2 H 1 1.897 0.001 2 . . . . . 11 R HB1 . 16941 1 206 . 2 2 11 11 ARG HB3 H 1 1.804 0.002 2 2 . . . . 11 R HB2 . 16941 1 207 . 2 2 11 11 ARG HD2 H 1 3.240 0.006 15 2 . . . . 11 R HD . 16941 1 208 . 2 2 11 11 ARG HD3 H 1 3.240 0.006 15 2 . . . . 11 R HD . 16941 1 209 . 2 2 11 11 ARG HG2 H 1 1.621 0.005 3 2 . . . . 11 R HG . 16941 1 210 . 2 2 11 11 ARG HG3 H 1 1.621 0.005 3 2 . . . . 11 R HG . 16941 1 211 . 2 2 12 12 ILE H H 1 9.228 0.002 2 1 . . . . 12 I HN . 16941 1 212 . 2 2 12 12 ILE HA H 1 4.684 0.008 5 1 . . . . 12 I HA . 16941 1 213 . 2 2 12 12 ILE HB H 1 1.802 0.010 4 1 . . . . 12 I HB . 16941 1 214 . 2 2 12 12 ILE HD11 H 1 0.834 0.007 7 . . . . . 12 I HD . 16941 1 215 . 2 2 12 12 ILE HD12 H 1 0.834 0.007 7 . . . . . 12 I HD . 16941 1 216 . 2 2 12 12 ILE HD13 H 1 0.834 0.007 7 . . . . . 12 I HD . 16941 1 217 . 2 2 12 12 ILE HG12 H 1 0.991 0.000 1 . . . . . 12 I HG1# . 16941 1 218 . 2 2 12 12 ILE HG13 H 1 0.991 0.000 1 . . . . . 12 I HG1# . 16941 1 219 . 2 2 12 12 ILE HG21 H 1 0.898 0.002 10 . . . . . 12 I HG2# . 16941 1 220 . 2 2 12 12 ILE HG22 H 1 0.898 0.002 10 . . . . . 12 I HG2# . 16941 1 221 . 2 2 12 12 ILE HG23 H 1 0.898 0.002 10 . . . . . 12 I HG2# . 16941 1 222 . 2 2 13 13 CYS H H 1 9.264 0.017 4 1 . . . . 13 C HN . 16941 1 223 . 2 2 13 13 CYS HA H 1 5.591 0.004 20 1 . . . . 13 C HA . 16941 1 224 . 2 2 13 13 CYS HB2 H 1 2.966 0.011 12 . . . . . 13 C HB1 . 16941 1 225 . 2 2 13 13 CYS HB3 H 1 2.563 0.006 12 2 . . . . 13 C HB2 . 16941 1 226 . 2 2 14 14 ILE H H 1 9.091 0.015 11 1 . . . . 14 I HN . 16941 1 227 . 2 2 14 14 ILE HA H 1 4.608 0.008 21 1 . . . . 14 I HA . 16941 1 228 . 2 2 14 14 ILE HB H 1 1.922 0.005 9 1 . . . . 14 I HB . 16941 1 229 . 2 2 14 14 ILE HD11 H 1 0.917 0.003 5 . . . . . 14 I HD . 16941 1 230 . 2 2 14 14 ILE HD12 H 1 0.917 0.003 5 . . . . . 14 I HD . 16941 1 231 . 2 2 14 14 ILE HD13 H 1 0.917 0.003 5 . . . . . 14 I HD . 16941 1 232 . 2 2 14 14 ILE HG12 H 1 1.490 0.003 9 . . . . . 14 I HG11 . 16941 1 233 . 2 2 14 14 ILE HG13 H 1 1.220 0.005 8 2 . . . . 14 I HG12 . 16941 1 234 . 2 2 14 14 ILE HG21 H 1 0.989 0.006 7 1 . . . . 14 I HG2 . 16941 1 235 . 2 2 14 14 ILE HG22 H 1 0.989 0.006 7 1 . . . . 14 I HG2 . 16941 1 236 . 2 2 14 14 ILE HG23 H 1 0.989 0.006 7 1 . . . . 14 I HG2 . 16941 1 237 . 2 2 15 15 ARG H H 1 8.914 0.006 22 1 . . . . 15 R HN . 16941 1 238 . 2 2 15 15 ARG HA H 1 4.958 0.006 11 1 . . . . 15 R HA . 16941 1 239 . 2 2 15 15 ARG HB2 H 1 1.946 0.003 3 . . . . . 15 R HB1 . 16941 1 240 . 2 2 15 15 ARG HB3 H 1 1.839 0.000 1 2 . . . . 15 R HB2 . 16941 1 241 . 2 2 15 15 ARG HD2 H 1 3.283 0.020 7 . . . . . 15 R HD1 . 16941 1 242 . 2 2 15 15 ARG HD3 H 1 3.213 0.019 4 2 . . . . 15 R HD2 . 16941 1 243 . 2 2 15 15 ARG HE H 1 7.450 0.003 10 1 . . . . 15 R HE . 16941 1 244 . 2 2 15 15 ARG HG2 H 1 1.736 0.000 1 . . . . . 15 R HG1 . 16941 1 245 . 2 2 15 15 ARG HG3 H 1 1.611 0.004 2 2 . . . . 15 R HG2 . 16941 1 246 . 2 2 15 15 ARG HH11 H 1 6.994 0.005 5 . . . . . 15 R HH1* . 16941 1 247 . 2 2 15 15 ARG HH12 H 1 6.994 0.005 5 . . . . . 15 R HH1* . 16941 1 248 . 2 2 15 15 ARG HH21 H 1 6.565 0.003 6 . . . . . 15 R HH2* . 16941 1 249 . 2 2 15 15 ARG HH22 H 1 6.565 0.003 6 . . . . . 15 R HH2* . 16941 1 250 . 2 2 16 16 ILE H H 1 9.072 0.003 2 1 . . . . 16 I HN . 16941 1 251 . 2 2 16 16 ILE HA H 1 4.636 0.004 14 1 . . . . 16 I HA . 16941 1 252 . 2 2 16 16 ILE HB H 1 1.850 0.003 12 1 . . . . 16 I HB . 16941 1 253 . 2 2 16 16 ILE HD11 H 1 0.905 0.004 12 . . . . . 16 I HD . 16941 1 254 . 2 2 16 16 ILE HD12 H 1 0.905 0.004 12 . . . . . 16 I HD . 16941 1 255 . 2 2 16 16 ILE HD13 H 1 0.905 0.004 12 . . . . . 16 I HD . 16941 1 256 . 2 2 16 16 ILE HG12 H 1 1.485 0.002 6 . . . . . 16 I HG11 . 16941 1 257 . 2 2 16 16 ILE HG13 H 1 1.152 0.002 4 2 . . . . 16 I HG12 . 16941 1 258 . 2 2 16 16 ILE HG21 H 1 0.998 0.001 6 1 . . . . 16 I HG2 . 16941 1 259 . 2 2 16 16 ILE HG22 H 1 0.998 0.001 6 1 . . . . 16 I HG2 . 16941 1 260 . 2 2 16 16 ILE HG23 H 1 0.998 0.001 6 1 . . . . 16 I HG2 . 16941 1 261 . 2 2 17 17 DPR H H 1 7.194 0.026 2 1 . . . . 17 X HN . 16941 1 262 . 2 2 17 17 DPR HA H 1 4.641 0.003 16 1 . . . . 17 X HA . 16941 1 263 . 2 2 17 17 DPR HB2 H 1 2.341 0.005 9 . . . . . 17 X HB1 . 16941 1 264 . 2 2 17 17 DPR HB3 H 1 2.247 0.004 9 2 . . . . 17 X HB2 . 16941 1 265 . 2 2 17 17 DPR HD2 H 1 4.152 0.003 17 . . . . . 17 X HD1 . 16941 1 266 . 2 2 17 17 DPR HD3 H 1 3.853 0.002 10 2 . . . . 17 X HD2 . 16941 1 267 . 2 2 17 17 DPR HG2 H 1 2.056 0.004 11 . . . . . 17 X HG1 . 16941 1 268 . 2 2 17 17 DPR HG3 H 1 2.197 0.005 9 2 . . . . 17 X HG2 . 16941 1 269 . 2 2 18 18 PRO HA H 1 4.905 0.007 5 1 . . . . 18 P HA . 16941 1 270 . 2 2 18 18 PRO HB2 H 1 2.408 0.003 11 . . . . . 18 P HB1 . 16941 1 271 . 2 2 18 18 PRO HB3 H 1 2.017 0.003 9 2 . . . . 18 P HB2 . 16941 1 272 . 2 2 18 18 PRO HD2 H 1 3.987 0.002 20 . . . . . 18 P HD1 . 16941 1 273 . 2 2 18 18 PRO HD3 H 1 3.592 0.003 22 2 . . . . 18 P HD2 . 16941 1 274 . 2 2 18 18 PRO HG2 H 1 2.247 0.001 10 . . . . . 18 P HG1 . 16941 1 275 . 2 2 18 18 PRO HG3 H 1 2.133 0.001 11 2 . . . . 18 P HG2 . 16941 1 stop_ save_