data_27289 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27289 _Entry.Title ; Structure of the 30 kDa HIV-1 RNA Dimerization Signal by a Hybrid Cryo-EM, NMR and Molecular Dynamics Approach ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-23 _Entry.Accession_date 2017-10-23 _Entry.Last_release_date 2017-10-24 _Entry.Original_release_date 2017-10-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Sarah Keane . C. . . 27289 2 Michael Summers . F. . . 27289 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27289 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 214 27289 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-02-08 . original BMRB . 27289 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID EMDB EMD-7079 . 27289 EMDB EMD-7080 . 27289 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27289 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29398526 _Citation.Full_citation . _Citation.Title ; Structure of the 30 kDa HIV-1 RNA Dimerization Signal by a Hybrid Cryo-EM, NMR, and Molecular Dynamics Approach ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume S0969-2126 _Citation.Journal_issue 18 _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 30001 _Citation.Page_last 30007 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kaiming Zhang . . . . 27289 1 2 Sarah Keane . C. . . 27289 1 3 Su Zhaoming . . . . 27289 1 4 Rossitza Irobalieva . N. . . 27289 1 5 Muyuan Chen . . . . 27289 1 6 Verna Van . . . . 27289 1 7 Carly Sciandra . A. . . 27289 1 8 Jan Marchant . . . . 27289 1 9 Xiao Heng . . . . 27289 1 10 Michael Schmid . F. . . 27289 1 11 David Case . A. . . 27289 1 12 Steven Ludtke . J. . . 27289 1 13 Michael Summers . F. . . 27289 1 14 Wah Chiu . . . . 27289 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27289 _Assembly.ID 1 _Assembly.Name DIS _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 DIS 1 $DIS A . yes native no no . . . 27289 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DIS _Entity.Sf_category entity _Entity.Sf_framecode DIS _Entity.Entry_ID 27289 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DIS _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCAGGACUCGGCUUGCUGA AGCGCGCACGGCAAGAGGCG AGGGGCC ; _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 47 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 1 G . 27289 1 2 237 G . 27289 1 3 238 C . 27289 1 4 239 A . 27289 1 5 240 G . 27289 1 6 241 G . 27289 1 7 242 A . 27289 1 8 243 C . 27289 1 9 244 U . 27289 1 10 245 C . 27289 1 11 246 G . 27289 1 12 247 G . 27289 1 13 248 C . 27289 1 14 249 U . 27289 1 15 250 U . 27289 1 16 251 G . 27289 1 17 252 C . 27289 1 18 253 U . 27289 1 19 254 G . 27289 1 20 255 A . 27289 1 21 256 A . 27289 1 22 257 G . 27289 1 23 258 C . 27289 1 24 259 G . 27289 1 25 260 C . 27289 1 26 261 G . 27289 1 27 262 C . 27289 1 28 263 A . 27289 1 29 264 C . 27289 1 30 265 G . 27289 1 31 266 G . 27289 1 32 267 C . 27289 1 33 268 A . 27289 1 34 269 A . 27289 1 35 270 G . 27289 1 36 271 A . 27289 1 37 272 G . 27289 1 38 273 G . 27289 1 39 274 C . 27289 1 40 275 G . 27289 1 41 276 A . 27289 1 42 277 G . 27289 1 43 278 G . 27289 1 44 279 G . 27289 1 45 280 G . 27289 1 46 281 C . 27289 1 47 282 C . 27289 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 27289 1 . G 2 2 27289 1 . C 3 3 27289 1 . A 4 4 27289 1 . G 5 5 27289 1 . G 6 6 27289 1 . A 7 7 27289 1 . C 8 8 27289 1 . U 9 9 27289 1 . C 10 10 27289 1 . G 11 11 27289 1 . G 12 12 27289 1 . C 13 13 27289 1 . U 14 14 27289 1 . U 15 15 27289 1 . G 16 16 27289 1 . C 17 17 27289 1 . U 18 18 27289 1 . G 19 19 27289 1 . A 20 20 27289 1 . A 21 21 27289 1 . G 22 22 27289 1 . C 23 23 27289 1 . G 24 24 27289 1 . C 25 25 27289 1 . G 26 26 27289 1 . C 27 27 27289 1 . A 28 28 27289 1 . C 29 29 27289 1 . G 30 30 27289 1 . G 31 31 27289 1 . C 32 32 27289 1 . A 33 33 27289 1 . A 34 34 27289 1 . G 35 35 27289 1 . A 36 36 27289 1 . G 37 37 27289 1 . G 38 38 27289 1 . C 39 39 27289 1 . G 40 40 27289 1 . A 41 41 27289 1 . G 42 42 27289 1 . G 43 43 27289 1 . G 44 44 27289 1 . G 45 45 27289 1 . C 46 46 27289 1 . C 47 47 27289 1 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 27289 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DIS . 11676 organism . HIV-1 HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 27289 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 27289 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DIS . 'recombinant technology' 'in vitro transcription' . . . . . . . . n/a . . n/a . . . 27289 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_DIS_G8C6r _Sample.Sf_category sample _Sample.Sf_framecode DIS_G8C6r _Sample.Entry_ID 27289 _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 DIS G8C6r . . 1 $DIS . . 300 . . uM . . . . 27289 4 2 TRIS [U-2H] . . . . . . 20 . . mM . . . . 27289 4 stop_ save_ save_DIS_H _Sample.Sf_category sample _Sample.Sf_framecode DIS_H _Sample.Entry_ID 27289 _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 DIS 'natural abundance' . . 1 $DIS . . 300 . . uM . . . . 27289 1 2 TRIS [U-2H] . . . . . . 20 . . mM . . . . 27289 1 stop_ save_ save_DIS_A2rGr _Sample.Sf_category sample _Sample.Sf_framecode DIS_A2rGr _Sample.Entry_ID 27289 _Sample.ID 2 _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 DIS A2rGr . . 1 $DIS . . 300 . . uM . . . . 27289 2 2 TRIS [U-2H] . . . . . . 20 . . mM . . . . 27289 2 stop_ save_ save_DIS_A28GH _Sample.Sf_category sample _Sample.Sf_framecode DIS_A28GH _Sample.Entry_ID 27289 _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 DIS A28GH . . 1 $DIS . . 300 . . uM . . . . 27289 3 2 TRIS [U-2H] . . . . . . 20 . . mM . . . . 27289 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27289 _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 pH 7.5 . pH 27289 1 pressure 1 . atm 27289 1 temperature 308 . K 27289 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27289 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27289 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27289 1 'data analysis' 27289 1 processing 27289 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27289 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27289 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27289 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 27289 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 27289 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 27289 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 27289 _Software.ID 4 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 27289 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 27289 4 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 27289 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 27289 _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 Avance . 600 . . . 27289 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 27289 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $DIS_H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27289 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $DIS_A2rGr isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27289 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $DIS_A28GH isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27289 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $DIS_G8C6r isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27289 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 27289 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.6588 internal direct 1 . . . . . 27289 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 27289 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 '2D 1H-1H NOESY' . . . 27289 1 2 '2D 1H-1H NOESY' . . . 27289 1 3 '2D 1H-1H NOESY' . . . 27289 1 4 '2D 1H-1H NOESY' . . . 27289 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1' H 1 5.8120 0.0330 . 1 . . . . . 1 G H1' . 27289 1 2 . 1 1 1 1 G H2' H 1 4.9080 0.0140 . 1 . . . . . 1 G H2' . 27289 1 3 . 1 1 1 1 G H3' H 1 4.7296 0.0139 . 1 . . . . . 1 G H3' . 27289 1 4 . 1 1 1 1 G H8 H 1 8.1153 0.0103 . 1 . . . . . 1 G H8 . 27289 1 5 . 1 1 2 2 G H1' H 1 5.8915 0.0068 . 1 . . . . . 237 G H1' . 27289 1 6 . 1 1 2 2 G H2' H 1 4.5829 0.0000 . 1 . . . . . 237 G H2' . 27289 1 7 . 1 1 2 2 G H3' H 1 4.4961 0.0268 . 1 . . . . . 237 G H3' . 27289 1 8 . 1 1 2 2 G H8 H 1 7.6073 0.0085 . 1 . . . . . 237 G H8 . 27289 1 9 . 1 1 3 3 C H1' H 1 5.4501 0.0127 . 1 . . . . . 238 C H1' . 27289 1 10 . 1 1 3 3 C H2' H 1 4.5115 0.0000 . 1 . . . . . 238 C H2' . 27289 1 11 . 1 1 3 3 C H3' H 1 4.3765 0.0000 . 1 . . . . . 238 C H3' . 27289 1 12 . 1 1 3 3 C H5 H 1 5.1653 0.0132 . 1 . . . . . 238 C H5 . 27289 1 13 . 1 1 3 3 C H6 H 1 7.4190 0.0255 . 1 . . . . . 238 C H6 . 27289 1 14 . 1 1 4 4 A H1' H 1 5.8778 0.0057 . 1 . . . . . 239 A H1' . 27289 1 15 . 1 1 4 4 A H2 H 1 7.1988 0.0095 . 1 . . . . . 239 A H2 . 27289 1 16 . 1 1 4 4 A H2' H 1 4.1943 0.0000 . 1 . . . . . 239 A H2' . 27289 1 17 . 1 1 4 4 A H3' H 1 4.5329 0.0000 . 1 . . . . . 239 A H3' . 27289 1 18 . 1 1 4 4 A H8 H 1 7.8910 0.0094 . 1 . . . . . 239 A H8 . 27289 1 19 . 1 1 5 5 G H1' H 1 5.2352 0.0243 . 1 . . . . . 240 G H1' . 27289 1 20 . 1 1 5 5 G H2' H 1 4.2334 0.0272 . 1 . . . . . 240 G H2' . 27289 1 21 . 1 1 5 5 G H3' H 1 4.6697 0.0310 . 1 . . . . . 240 G H3' . 27289 1 22 . 1 1 5 5 G H8 H 1 7.5854 0.0123 . 1 . . . . . 240 G H8 . 27289 1 23 . 1 1 6 6 G H1' H 1 5.8527 0.0387 . 1 . . . . . 241 G H1' . 27289 1 24 . 1 1 6 6 G H2' H 1 4.8038 0.0163 . 1 . . . . . 241 G H2' . 27289 1 25 . 1 1 6 6 G H3' H 1 4.7678 0.0163 . 1 . . . . . 241 G H3' . 27289 1 26 . 1 1 6 6 G H8 H 1 7.9539 0.0078 . 1 . . . . . 241 G H8 . 27289 1 27 . 1 1 7 7 A H1' H 1 5.9193 0.0075 . 1 . . . . . 242 A H1' . 27289 1 28 . 1 1 7 7 A H2 H 1 7.9606 0.0110 . 1 . . . . . 242 A H2 . 27289 1 29 . 1 1 7 7 A H2' H 1 4.8198 0.0165 . 1 . . . . . 242 A H2' . 27289 1 30 . 1 1 7 7 A H3' H 1 4.5562 0.0000 . 1 . . . . . 242 A H3' . 27289 1 31 . 1 1 7 7 A H8 H 1 8.2362 0.0145 . 1 . . . . . 242 A H8 . 27289 1 32 . 1 1 8 8 C H1' H 1 5.2069 0.0178 . 1 . . . . . 243 C H1' . 27289 1 33 . 1 1 8 8 C H2' H 1 4.2386 0.0000 . 1 . . . . . 243 C H2' . 27289 1 34 . 1 1 8 8 C H3' H 1 4.4233 0.0000 . 1 . . . . . 243 C H3' . 27289 1 35 . 1 1 8 8 C H5 H 1 5.5470 0.0203 . 1 . . . . . 243 C H5 . 27289 1 36 . 1 1 8 8 C H6 H 1 7.6506 0.0135 . 1 . . . . . 243 C H6 . 27289 1 37 . 1 1 9 9 U H1' H 1 5.5109 0.0117 . 1 . . . . . 244 U H1' . 27289 1 38 . 1 1 9 9 U H2' H 1 4.2561 0.0000 . 1 . . . . . 244 U H2' . 27289 1 39 . 1 1 9 9 U H3' H 1 4.4260 0.0000 . 1 . . . . . 244 U H3' . 27289 1 40 . 1 1 9 9 U H5 H 1 5.4040 0.0109 . 1 . . . . . 244 U H5 . 27289 1 41 . 1 1 9 9 U H6 H 1 7.9312 0.0082 . 1 . . . . . 244 U H6 . 27289 1 42 . 1 1 10 10 C H1' H 1 5.5482 0.0191 . 1 . . . . . 245 C H1' . 27289 1 43 . 1 1 10 10 C H2' H 1 4.4509 0.0000 . 1 . . . . . 245 C H2' . 27289 1 44 . 1 1 10 10 C H3' H 1 4.5030 0.0000 . 1 . . . . . 245 C H3' . 27289 1 45 . 1 1 10 10 C H5 H 1 5.6120 0.0000 . 1 . . . . . 245 C H5 . 27289 1 46 . 1 1 10 10 C H6 H 1 7.7974 0.0000 . 1 . . . . . 245 C H6 . 27289 1 47 . 1 1 11 11 G H1' H 1 5.6481 0.0052 . 1 . . . . . 246 G H1' . 27289 1 48 . 1 1 11 11 G H2' H 1 4.6484 0.0103 . 1 . . . . . 246 G H2' . 27289 1 49 . 1 1 11 11 G H3' H 1 4.5443 0.0169 . 1 . . . . . 246 G H3' . 27289 1 50 . 1 1 11 11 G H8 H 1 7.4965 0.0049 . 1 . . . . . 246 G H8 . 27289 1 51 . 1 1 12 12 G H1' H 1 5.7335 0.0161 . 1 . . . . . 247 G H1' . 27289 1 52 . 1 1 12 12 G H2' H 1 4.5982 0.0000 . 1 . . . . . 247 G H2' . 27289 1 53 . 1 1 12 12 G H3' H 1 4.5017 0.0160 . 1 . . . . . 247 G H3' . 27289 1 54 . 1 1 12 12 G H8 H 1 7.4590 0.0075 . 1 . . . . . 247 G H8 . 27289 1 55 . 1 1 13 13 C H1' H 1 5.4861 0.0000 . 1 . . . . . 248 C H1' . 27289 1 56 . 1 1 13 13 C H2' H 1 4.3477 0.0000 . 1 . . . . . 248 C H2' . 27289 1 57 . 1 1 13 13 C H3' H 1 4.4424 0.0000 . 1 . . . . . 248 C H3' . 27289 1 58 . 1 1 13 13 C H5 H 1 5.3700 0.0000 . 1 . . . . . 248 C H5 . 27289 1 59 . 1 1 13 13 C H6 H 1 7.6444 0.0000 . 1 . . . . . 248 C H6 . 27289 1 60 . 1 1 14 14 U H1' H 1 5.9078 0.0000 . 1 . . . . . 249 U H1' . 27289 1 61 . 1 1 14 14 U H2' H 1 4.5119 0.0000 . 1 . . . . . 249 U H2' . 27289 1 62 . 1 1 14 14 U H3' H 1 4.4333 0.0000 . 1 . . . . . 249 U H3' . 27289 1 63 . 1 1 14 14 U H5 H 1 5.3980 0.0000 . 1 . . . . . 249 U H5 . 27289 1 64 . 1 1 14 14 U H6 H 1 7.8979 0.0000 . 1 . . . . . 249 U H6 . 27289 1 65 . 1 1 15 15 U H1' H 1 5.6107 0.0000 . 1 . . . . . 250 U H1' . 27289 1 66 . 1 1 15 15 U H2' H 1 4.5139 0.0000 . 1 . . . . . 250 U H2' . 27289 1 67 . 1 1 15 15 U H3' H 1 4.4249 0.0000 . 1 . . . . . 250 U H3' . 27289 1 68 . 1 1 15 15 U H5 H 1 5.5538 0.0000 . 1 . . . . . 250 U H5 . 27289 1 69 . 1 1 15 15 U H6 H 1 7.9020 0.0000 . 1 . . . . . 250 U H6 . 27289 1 70 . 1 1 16 16 G H1' H 1 5.7298 0.0237 . 1 . . . . . 251 G H1' . 27289 1 71 . 1 1 16 16 G H2' H 1 4.4913 0.0000 . 1 . . . . . 251 G H2' . 27289 1 72 . 1 1 16 16 G H3' H 1 4.4906 0.0000 . 1 . . . . . 251 G H3' . 27289 1 73 . 1 1 16 16 G H8 H 1 7.7410 0.0113 . 1 . . . . . 251 G H8 . 27289 1 74 . 1 1 17 17 C H1' H 1 5.4083 0.0000 . 1 . . . . . 252 C H1' . 27289 1 75 . 1 1 17 17 C H2' H 1 4.5235 0.0000 . 1 . . . . . 252 C H2' . 27289 1 76 . 1 1 17 17 C H3' H 1 4.2389 0.0000 . 1 . . . . . 252 C H3' . 27289 1 77 . 1 1 17 17 C H5 H 1 5.0945 0.0000 . 1 . . . . . 252 C H5 . 27289 1 78 . 1 1 17 17 C H6 H 1 7.4638 0.0000 . 1 . . . . . 252 C H6 . 27289 1 79 . 1 1 18 18 U H1' H 1 5.5693 0.0000 . 1 . . . . . 253 U H1' . 27289 1 80 . 1 1 18 18 U H2' H 1 4.2894 0.0000 . 1 . . . . . 253 U H2' . 27289 1 81 . 1 1 18 18 U H3' H 1 4.5313 0.0000 . 1 . . . . . 253 U H3' . 27289 1 82 . 1 1 18 18 U H5 H 1 5.6039 0.0000 . 1 . . . . . 253 U H5 . 27289 1 83 . 1 1 18 18 U H6 H 1 7.6568 0.0000 . 1 . . . . . 253 U H6 . 27289 1 84 . 1 1 19 19 G H1' H 1 5.6322 0.0285 . 1 . . . . . 254 G H1' . 27289 1 85 . 1 1 19 19 G H2' H 1 4.3557 0.0204 . 1 . . . . . 254 G H2' . 27289 1 86 . 1 1 19 19 G H3' H 1 4.6175 0.0204 . 1 . . . . . 254 G H3' . 27289 1 87 . 1 1 19 19 G H8 H 1 7.7440 0.0102 . 1 . . . . . 254 G H8 . 27289 1 88 . 1 1 20 20 A H1' H 1 5.7772 0.0036 . 1 . . . . . 255 A H1' . 27289 1 89 . 1 1 20 20 A H2 H 1 7.7799 0.0087 . 1 . . . . . 255 A H2 . 27289 1 90 . 1 1 20 20 A H2' H 1 4.4443 0.0000 . 1 . . . . . 255 A H2' . 27289 1 91 . 1 1 20 20 A H3' H 1 4.6280 0.0112 . 1 . . . . . 255 A H3' . 27289 1 92 . 1 1 20 20 A H8 H 1 8.0199 0.0088 . 1 . . . . . 255 A H8 . 27289 1 93 . 1 1 21 21 A H1' H 1 5.8710 0.0082 . 1 . . . . . 256 A H1' . 27289 1 94 . 1 1 21 21 A H2 H 1 8.0425 0.0097 . 1 . . . . . 256 A H2 . 27289 1 95 . 1 1 21 21 A H2' H 1 4.6142 0.0000 . 1 . . . . . 256 A H2' . 27289 1 96 . 1 1 21 21 A H3' H 1 4.6991 0.0000 . 1 . . . . . 256 A H3' . 27289 1 97 . 1 1 21 21 A H8 H 1 8.1822 0.0073 . 1 . . . . . 256 A H8 . 27289 1 98 . 1 1 22 22 G H1' H 1 5.5879 0.0206 . 1 . . . . . 257 G H1' . 27289 1 99 . 1 1 22 22 G H2' H 1 4.6484 0.0000 . 1 . . . . . 257 G H2' . 27289 1 100 . 1 1 22 22 G H3' H 1 4.4916 0.0188 . 1 . . . . . 257 G H3' . 27289 1 101 . 1 1 22 22 G H8 H 1 7.6899 0.0092 . 1 . . . . . 257 G H8 . 27289 1 102 . 1 1 23 23 C H1' H 1 5.5185 0.0000 . 1 . . . . . 258 C H1' . 27289 1 103 . 1 1 23 23 C H2' H 1 4.4956 0.0000 . 1 . . . . . 258 C H2' . 27289 1 104 . 1 1 23 23 C H3' H 1 4.4555 0.0000 . 1 . . . . . 258 C H3' . 27289 1 105 . 1 1 23 23 C H5 H 1 5.1544 0.0000 . 1 . . . . . 258 C H5 . 27289 1 106 . 1 1 23 23 C H6 H 1 7.5780 0.0000 . 1 . . . . . 258 C H6 . 27289 1 107 . 1 1 24 24 G H1' H 1 5.6905 0.0093 . 1 . . . . . 259 G H1' . 27289 1 108 . 1 1 24 24 G H2' H 1 4.4963 0.0000 . 1 . . . . . 259 G H2' . 27289 1 109 . 1 1 24 24 G H3' H 1 4.4619 0.0000 . 1 . . . . . 259 G H3' . 27289 1 110 . 1 1 24 24 G H8 H 1 7.4854 0.0105 . 1 . . . . . 259 G H8 . 27289 1 111 . 1 1 25 25 C H1' H 1 5.4608 0.0000 . 1 . . . . . 260 C H1' . 27289 1 112 . 1 1 25 25 C H2' H 1 4.5105 0.0000 . 1 . . . . . 260 C H2' . 27289 1 113 . 1 1 25 25 C H3' H 1 4.4521 0.0000 . 1 . . . . . 260 C H3' . 27289 1 114 . 1 1 25 25 C H5 H 1 5.1448 0.0000 . 1 . . . . . 260 C H5 . 27289 1 115 . 1 1 25 25 C H6 H 1 7.5461 0.0000 . 1 . . . . . 260 C H6 . 27289 1 116 . 1 1 26 26 G H1' H 1 5.7002 0.0230 . 1 . . . . . 261 G H1' . 27289 1 117 . 1 1 26 26 G H2' H 1 4.4602 0.0000 . 1 . . . . . 261 G H2' . 27289 1 118 . 1 1 26 26 G H3' H 1 4.5006 0.0000 . 1 . . . . . 261 G H3' . 27289 1 119 . 1 1 26 26 G H8 H 1 7.4861 0.0054 . 1 . . . . . 261 G H8 . 27289 1 120 . 1 1 27 27 C H1' H 1 5.4774 0.0000 . 1 . . . . . 262 C H1' . 27289 1 121 . 1 1 27 27 C H2' H 1 4.4605 0.0000 . 1 . . . . . 262 C H2' . 27289 1 122 . 1 1 27 27 C H3' H 1 4.4412 0.0000 . 1 . . . . . 262 C H3' . 27289 1 123 . 1 1 27 27 C H5 H 1 5.1414 0.0000 . 1 . . . . . 262 C H5 . 27289 1 124 . 1 1 27 27 C H6 H 1 7.4492 0.0000 . 1 . . . . . 262 C H6 . 27289 1 125 . 1 1 28 28 A H1' H 1 5.9210 0.0233 . 1 . . . . . 263 A H1' . 27289 1 126 . 1 1 28 28 A H2 H 1 7.5776 0.0116 . 1 . . . . . 263 A H2 . 27289 1 127 . 1 1 28 28 A H2' H 1 4.4646 0.0270 . 1 . . . . . 263 A H2' . 27289 1 128 . 1 1 28 28 A H3' H 1 4.6283 0.0000 . 1 . . . . . 263 A H3' . 27289 1 129 . 1 1 28 28 A H8 H 1 7.9870 0.0000 . 1 . . . . . 263 A H8 . 27289 1 130 . 1 1 29 29 C H1' H 1 5.3795 0.0000 . 1 . . . . . 264 C H1' . 27289 1 131 . 1 1 29 29 C H2' H 1 4.4132 0.0000 . 1 . . . . . 264 C H2' . 27289 1 132 . 1 1 29 29 C H3' H 1 4.0816 0.0000 . 1 . . . . . 264 C H3' . 27289 1 133 . 1 1 29 29 C H5 H 1 5.3642 0.0000 . 1 . . . . . 264 C H5 . 27289 1 134 . 1 1 29 29 C H6 H 1 7.5184 0.0000 . 1 . . . . . 264 C H6 . 27289 1 135 . 1 1 30 30 G H1' H 1 5.6220 0.0078 . 1 . . . . . 265 G H1' . 27289 1 136 . 1 1 30 30 G H2' H 1 4.6839 0.0000 . 1 . . . . . 265 G H2' . 27289 1 137 . 1 1 30 30 G H3' H 1 4.4677 0.0178 . 1 . . . . . 265 G H3' . 27289 1 138 . 1 1 30 30 G H8 H 1 7.5695 0.0118 . 1 . . . . . 265 G H8 . 27289 1 139 . 1 1 31 31 G H1' H 1 5.6513 0.0340 . 1 . . . . . 266 G H1' . 27289 1 140 . 1 1 31 31 G H2' H 1 4.4597 0.0000 . 1 . . . . . 266 G H2' . 27289 1 141 . 1 1 31 31 G H3' H 1 4.4627 0.0000 . 1 . . . . . 266 G H3' . 27289 1 142 . 1 1 31 31 G H8 H 1 7.1941 0.0096 . 1 . . . . . 266 G H8 . 27289 1 143 . 1 1 32 32 C H1' H 1 5.4562 0.0000 . 1 . . . . . 267 C H1' . 27289 1 144 . 1 1 32 32 C H2' H 1 4.5093 0.0000 . 1 . . . . . 267 C H2' . 27289 1 145 . 1 1 32 32 C H3' H 1 4.4443 0.0000 . 1 . . . . . 267 C H3' . 27289 1 146 . 1 1 32 32 C H5 H 1 5.1621 0.0000 . 1 . . . . . 267 C H5 . 27289 1 147 . 1 1 32 32 C H6 H 1 7.4881 0.0000 . 1 . . . . . 267 C H6 . 27289 1 148 . 1 1 33 33 A H1' H 1 5.8332 0.0143 . 1 . . . . . 268 A H1' . 27289 1 149 . 1 1 33 33 A H2 H 1 6.6990 0.0147 . 1 . . . . . 268 A H2 . 27289 1 150 . 1 1 33 33 A H2' H 1 4.4356 0.0000 . 1 . . . . . 268 A H2' . 27289 1 151 . 1 1 33 33 A H3' H 1 4.5249 0.0000 . 1 . . . . . 268 A H3' . 27289 1 152 . 1 1 33 33 A H8 H 1 7.9028 0.0000 . 1 . . . . . 268 A H8 . 27289 1 153 . 1 1 34 34 A H1' H 1 5.7230 0.0305 . 1 . . . . . 269 A H1' . 27289 1 154 . 1 1 34 34 A H2 H 1 7.3872 0.0104 . 1 . . . . . 269 A H2 . 27289 1 155 . 1 1 34 34 A H2' H 1 4.4281 0.0000 . 1 . . . . . 269 A H2' . 27289 1 156 . 1 1 34 34 A H3' H 1 4.5144 0.0092 . 1 . . . . . 269 A H3' . 27289 1 157 . 1 1 34 34 A H8 H 1 7.6538 0.0000 . 1 . . . . . 269 A H8 . 27289 1 158 . 1 1 35 35 G H1' H 1 5.4488 0.0149 . 1 . . . . . 270 G H1' . 27289 1 159 . 1 1 35 35 G H2' H 1 4.2412 0.0145 . 1 . . . . . 270 G H2' . 27289 1 160 . 1 1 35 35 G H3' H 1 4.4608 0.0122 . 1 . . . . . 270 G H3' . 27289 1 161 . 1 1 35 35 G H8 H 1 7.1314 0.0138 . 1 . . . . . 270 G H8 . 27289 1 162 . 1 1 36 36 A H1' H 1 5.8127 0.0182 . 1 . . . . . 271 A H1' . 27289 1 163 . 1 1 36 36 A H2 H 1 7.6896 0.0060 . 1 . . . . . 271 A H2 . 27289 1 164 . 1 1 36 36 A H2' H 1 4.3617 0.0000 . 1 . . . . . 271 A H2' . 27289 1 165 . 1 1 36 36 A H3' H 1 4.5303 0.0000 . 1 . . . . . 271 A H3' . 27289 1 166 . 1 1 36 36 A H8 H 1 7.8369 0.0069 . 1 . . . . . 271 A H8 . 27289 1 167 . 1 1 37 37 G H1' H 1 5.5870 0.0249 . 1 . . . . . 272 G H1' . 27289 1 168 . 1 1 37 37 G H2' H 1 4.5669 0.0000 . 1 . . . . . 272 G H2' . 27289 1 169 . 1 1 37 37 G H3' H 1 4.4008 0.0000 . 1 . . . . . 272 G H3' . 27289 1 170 . 1 1 37 37 G H8 H 1 7.5939 0.0609 . 1 . . . . . 272 G H8 . 27289 1 171 . 1 1 38 38 G H1' H 1 5.7874 0.0058 . 1 . . . . . 273 G H1' . 27289 1 172 . 1 1 38 38 G H2' H 1 4.5684 0.0279 . 1 . . . . . 273 G H2' . 27289 1 173 . 1 1 38 38 G H3' H 1 4.7588 0.0097 . 1 . . . . . 273 G H3' . 27289 1 174 . 1 1 38 38 G H8 H 1 7.8443 0.0063 . 1 . . . . . 273 G H8 . 27289 1 175 . 1 1 39 39 C H1' H 1 5.6343 0.0000 . 1 . . . . . 274 C H1' . 27289 1 176 . 1 1 39 39 C H2' H 1 4.5603 0.0000 . 1 . . . . . 274 C H2' . 27289 1 177 . 1 1 39 39 C H3' H 1 4.4833 0.0000 . 1 . . . . . 274 C H3' . 27289 1 178 . 1 1 39 39 C H5 H 1 5.7698 0.0000 . 1 . . . . . 274 C H5 . 27289 1 179 . 1 1 39 39 C H6 H 1 7.6965 0.0000 . 1 . . . . . 274 C H6 . 27289 1 180 . 1 1 40 40 G H1' H 1 5.7360 0.0181 . 1 . . . . . 275 G H1' . 27289 1 181 . 1 1 40 40 G H2' H 1 4.6985 0.0000 . 1 . . . . . 275 G H2' . 27289 1 182 . 1 1 40 40 G H3' H 1 4.6509 0.0188 . 1 . . . . . 275 G H3' . 27289 1 183 . 1 1 40 40 G H8 H 1 7.6494 0.0036 . 1 . . . . . 275 G H8 . 27289 1 184 . 1 1 41 41 A H1' H 1 5.8882 0.0068 . 1 . . . . . 276 A H1' . 27289 1 185 . 1 1 41 41 A H2 H 1 7.4153 0.0104 . 1 . . . . . 276 A H2 . 27289 1 186 . 1 1 41 41 A H2' H 1 4.6592 0.0000 . 1 . . . . . 276 A H2' . 27289 1 187 . 1 1 41 41 A H3' H 1 4.4859 0.0000 . 1 . . . . . 276 A H3' . 27289 1 188 . 1 1 41 41 A H8 H 1 7.7480 0.0071 . 1 . . . . . 276 A H8 . 27289 1 189 . 1 1 42 42 G H1' H 1 5.4927 0.0143 . 1 . . . . . 277 G H1' . 27289 1 190 . 1 1 42 42 G H2' H 1 4.3035 0.0000 . 1 . . . . . 277 G H2' . 27289 1 191 . 1 1 42 42 G H3' H 1 4.4335 0.0000 . 1 . . . . . 277 G H3' . 27289 1 192 . 1 1 42 42 G H8 H 1 7.0506 0.0150 . 1 . . . . . 277 G H8 . 27289 1 193 . 1 1 43 43 G H1' H 1 5.7063 0.0054 . 1 . . . . . 278 G H1' . 27289 1 194 . 1 1 43 43 G H2' H 1 4.4060 0.0231 . 1 . . . . . 278 G H2' . 27289 1 195 . 1 1 43 43 G H3' H 1 4.6704 0.0000 . 1 . . . . . 278 G H3' . 27289 1 196 . 1 1 43 43 G H8 H 1 7.5971 0.0146 . 1 . . . . . 278 G H8 . 27289 1 197 . 1 1 44 44 G H1' H 1 5.7834 0.0075 . 1 . . . . . 279 G H1' . 27289 1 198 . 1 1 44 44 G H2' H 1 4.8962 0.0243 . 1 . . . . . 279 G H2' . 27289 1 199 . 1 1 44 44 G H3' H 1 4.7383 0.0134 . 1 . . . . . 279 G H3' . 27289 1 200 . 1 1 44 44 G H8 H 1 7.7220 0.0155 . 1 . . . . . 279 G H8 . 27289 1 201 . 1 1 45 45 G H1' H 1 5.8423 0.0045 . 1 . . . . . 280 G H1' . 27289 1 202 . 1 1 45 45 G H2' H 1 4.7139 0.0178 . 1 . . . . . 280 G H2' . 27289 1 203 . 1 1 45 45 G H3' H 1 4.6061 0.0110 . 1 . . . . . 280 G H3' . 27289 1 204 . 1 1 45 45 G H8 H 1 7.9179 0.0078 . 1 . . . . . 280 G H8 . 27289 1 205 . 1 1 46 46 C H1' H 1 5.5278 0.0045 . 1 . . . . . 281 C H1' . 27289 1 206 . 1 1 46 46 C H2' H 1 4.2888 0.0000 . 1 . . . . . 281 C H2' . 27289 1 207 . 1 1 46 46 C H3' H 1 4.4739 0.0000 . 1 . . . . . 281 C H3' . 27289 1 208 . 1 1 46 46 C H5 H 1 5.2581 0.0170 . 1 . . . . . 281 C H5 . 27289 1 209 . 1 1 46 46 C H6 H 1 7.7238 0.0131 . 1 . . . . . 281 C H6 . 27289 1 210 . 1 1 47 47 C H1' H 1 5.7767 0.0000 . 1 . . . . . 282 C H1' . 27289 1 211 . 1 1 47 47 C H2' H 1 4.0072 0.0000 . 1 . . . . . 282 C H2' . 27289 1 212 . 1 1 47 47 C H3' H 1 4.1773 0.0000 . 1 . . . . . 282 C H3' . 27289 1 213 . 1 1 47 47 C H5 H 1 5.5327 0.0000 . 1 . . . . . 282 C H5 . 27289 1 214 . 1 1 47 47 C H6 H 1 7.6682 0.0000 . 1 . . . . . 282 C H6 . 27289 1 stop_ save_