data_6115 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6115 _Entry.Title ; Structural and Functional Analysis of a picornaviral Internal cis-acting replication element ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-02-25 _Entry.Accession_date 2004-02-25 _Entry.Last_release_date 2004-09-28 _Entry.Original_release_date 2004-09-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Kumaralal Kaluarachchi . . . 6115 2 Varatharasa Thiviyanathan . . . 6115 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6115 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 268 6115 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 . . 2004-09-28 2004-02-25 original author . 6115 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6115 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15314212 _Citation.Full_citation . _Citation.Title 'High resolution Structure of a Picornaviral Internal Cis-acting RNA Replication Element (cre)' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 101 _Citation.Journal_issue 34 _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 12688 _Citation.Page_last 12693 _Citation.Year 2004 _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 Varatharasa Thiviyanathan . . . 6115 1 2 Y. Yang . . . 6115 1 3 Kumaralal Kaluarachchi . . . 6115 1 4 R. Rijnbrand . . . 6115 1 5 D. Gorenstein . G. . 6115 1 6 S. Lemon . M. . 6115 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cre-structure 6115 1 rhinovirus 6115 1 stem-loop 6115 1 uridylation 6115 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 6115 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12097561 _Citation.Full_citation ; Yang Y, Rijnbrand R, McKnight KL, Wimmer E, Paul A, Martin A, Lemon SM. J Virol. 2002 Aug;76(15):7485-94. ; _Citation.Title 'Sequence requirements for viral RNA replication and VPg uridylylation directed by the internal cis-acting replication element (cre) of human rhinovirus type 14.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol.' _Citation.Journal_name_full 'Journal of virology' _Citation.Journal_volume 76 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-538X _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 7485 _Citation.Page_last 7494 _Citation.Year 2002 _Citation.Details ; Until recently, the cis-acting signals required for replication of picornaviral RNAs were believed to be restricted to the 5' and 3' noncoding regions of the genome. However, an RNA stem-loop in the VP1-coding sequence of human rhinovirus type 14 (HRV-14) is essential for viral minus-strand RNA synthesis (K. L. McKnight and S. M. Lemon, RNA 4:1569-1584, 1998). The nucleotide sequence of the apical loop of this internal cis-acting replication element (cre) was critical for RNA synthesis, while secondary RNA structure, but not primary sequence, was shown to be important within the duplex stem. Similar cres have since been identified in other picornaviral genomes. These RNA segments appear to serve as template for the uridylylation of the genome-linked protein, VPg, providing the VPg-pUpU primer required for viral RNA transcription (A. V. Paul et al., J. Virol. 74:10359-10370, 2000). Here, we show that the minimal functional HRV-14 cre resides within a 33-nucleotide (nt) RNA segment that is predicted to form a simple stem-loop with a 14-nt loop sequence. An extensive mutational analysis involving every possible base substitution at each position within the loop segment defined the sequence that is required within this loop for efficient replication of subgenomic HRV-14 replicon RNAs. These results indicate that three consecutive adenosine residues (nt 2367 to 2369) within the 5' half of this loop are critically important for cre function and suggest that a common RNNNAARNNNNNNR loop motif exists among the cre sequences of enteroviruses and rhinoviruses. We found a direct, positive correlation between the capacity of mutated cres to support RNA replication and their ability to function as template in an in vitro VPg uridylylation reaction, suggesting that these functions are intimately linked. These data thus define more precisely the sequence and structural requirements of the HRV-14 cre and provide additional support for a model in which the role of the cre in RNA replication is to act as template for VPg uridylylation. ; 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 Yan Yang Y. . . 6115 2 2 Rene Rijnbrand R. . . 6115 2 3 'Kevin L.' McKnight K. L. . 6115 2 4 Eckard Wimmer E. . . 6115 2 5 Aniko Paul A. . . 6115 2 6 Annette Martin A. . . 6115 2 7 'Stanley M.' Lemon S. M. . 6115 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 6115 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9848654 _Citation.Full_citation ; McKnight KL, Lemon SM. RNA. 1998 Dec;4(12):1569-84. ; _Citation.Title 'The rhinovirus type 14 genome contains an internally located RNA structure that is required for viral replication.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev RNA _Citation.Journal_name_full 'RNA (New York, N.Y.)' _Citation.Journal_volume 4 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1355-8382 _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 1569 _Citation.Page_last 1584 _Citation.Year 1998 _Citation.Details ; Cis-acting RNA signals are required for replication of positive-strand viruses such as the picornaviruses. Although these generally have been mapped to the 5' and/or 3' termini of the viral genome, RNAs derived from human rhinovirus type 14 are unable to replicate unless they contain an internal cis-acting replication element (cre) located within the genome segment encoding the capsid proteins. Here, we show that the essential cre sequence is 83-96 nt in length and located between nt 2318-2413 of the genome. Using dicistronic RNAs in which translation of the P1 and P2-P3 segments of the polyprotein were functionally dissociated, we further demonstrate that translation of the cre sequence is not required for RNA replication. Thus, although it is located within a protein-coding segment of the genome, the cre functions as an RNA entity. Computer folds suggested that cre sequences could form a stable structure in either positive- or minus-strand RNA. However, an analysis of mutant RNAs containing multiple covariant and non-covariant nucleotide substitutions within these putative structures demonstrated that only the predicted positive-strand structure is essential for efficient RNA replication. The absence of detectable minus-strand synthesis from RNAs that lack the cre suggests that the cre is required for initiation of minus-strand RNA synthesis. Since a lethal 3' noncoding region mutation could be partially rescued by a compensating mutation within the cre, the cre appears to participate in a long-range RNA-RNA interaction required for this process. These data provide novel insight into the mechanisms of replication of a positive-strand RNA virus, as they define the involvement of an internally located RNA structure in the recognition of viral RNA by the viral replicase complex. Since internally located RNA replication signals have been shown to exist in several other positive-strand RNA virus families, these observations are potentially relevant to a wide array of related viruses. ; 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 'K. L.' McKnight K. L. . 6115 3 2 'S. M.' Lemon S. M. . 6115 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CRE _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CRE _Assembly.Entry_ID 6115 _Assembly.ID 1 _Assembly.Name 'Rhonivirus CRE' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6115 1 stop_ 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 cre 1 $CRE . . . native . . . . . 6115 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CRE abbreviation 6115 1 'Rhonivirus CRE' system 6115 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CRE _Entity.Sf_category entity _Entity.Sf_framecode CRE _Entity.Entry_ID 6115 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cis-acting replication element' _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 ; GGUCAUCGUUGAGAAAACGA AACAGACGGUGGCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Cis-acting replication element' common 6115 1 CRE abbreviation 6115 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 1 G . 6115 1 2 2 G . 6115 1 3 3 U . 6115 1 4 4 C . 6115 1 5 5 A . 6115 1 6 6 U . 6115 1 7 7 C . 6115 1 8 8 G . 6115 1 9 9 U . 6115 1 10 10 U . 6115 1 11 11 G . 6115 1 12 12 A . 6115 1 13 13 G . 6115 1 14 14 A . 6115 1 15 15 A . 6115 1 16 16 A . 6115 1 17 17 A . 6115 1 18 18 C . 6115 1 19 19 G . 6115 1 20 20 A . 6115 1 21 21 A . 6115 1 22 22 A . 6115 1 23 23 C . 6115 1 24 24 A . 6115 1 25 25 G . 6115 1 26 26 A . 6115 1 27 27 C . 6115 1 28 28 G . 6115 1 29 29 G . 6115 1 30 30 U . 6115 1 31 31 G . 6115 1 32 32 G . 6115 1 33 33 C . 6115 1 34 34 C . 6115 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 6115 1 . G 2 2 6115 1 . U 3 3 6115 1 . C 4 4 6115 1 . A 5 5 6115 1 . U 6 6 6115 1 . C 7 7 6115 1 . G 8 8 6115 1 . U 9 9 6115 1 . U 10 10 6115 1 . G 11 11 6115 1 . A 12 12 6115 1 . G 13 13 6115 1 . A 14 14 6115 1 . A 15 15 6115 1 . A 16 16 6115 1 . A 17 17 6115 1 . C 18 18 6115 1 . G 19 19 6115 1 . A 20 20 6115 1 . A 21 21 6115 1 . A 22 22 6115 1 . C 23 23 6115 1 . A 24 24 6115 1 . G 25 25 6115 1 . A 26 26 6115 1 . C 27 27 6115 1 . G 28 28 6115 1 . G 29 29 6115 1 . U 30 30 6115 1 . G 31 31 6115 1 . G 32 32 6115 1 . C 33 33 6115 1 . C 34 34 6115 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 6115 _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 $CRE . . . . . . . . viruses . . . . . . . . . . . . . . . . . . . . . . . . 6115 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 6115 _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 $CRE . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'In-vitro synthesis of DNA templates using T7 RNA polymerase' . . 6115 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6115 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Cis-acting replication element' '[U-13C; U-15N]' . . 1 $CRE . . . 0.8 2.0 mM . . . . 6115 1 stop_ save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ex-cond_1 _Sample_condition_list.Entry_ID 6115 _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 6.8 0.1 n/a 6115 1 temperature 298 1 K 6115 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 6115 _Software.ID 1 _Software.Name FELIX _Software.Version 2000 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignmnets' 6115 1 'volume measurements' 6115 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6115 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6115 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6115 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian UnityPlus . 600 . . . 6115 1 2 NMR_spectrometer_2 Varian UnityPlus . 750 . . . 6115 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 6115 _Experiment_list.ID 1 _Experiment_list.Details 'Seperate 1H-15N HSQC experiments were done, optimized for imino and amino protons.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6115 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6115 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6115 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_shift1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift1 _Assigned_chem_shift_list.Entry_ID 6115 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6115 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1 H 1 13.45 0.01 . 1 . . . . 1 . . . 6115 1 2 . 1 1 1 1 G H8 H 1 8.15 0.01 . 1 . . . . 1 . . . 6115 1 3 . 1 1 1 1 G H1' H 1 5.86 0.01 . 1 . . . . 1 . . . 6115 1 4 . 1 1 1 1 G H2' H 1 4.98 0.01 . 1 . . . . 1 . . . 6115 1 5 . 1 1 1 1 G H3' H 1 4.73 0.01 . 1 . . . . 1 . . . 6115 1 6 . 1 1 1 1 G H4' H 1 4.44 0.01 . 1 . . . . 1 . . . 6115 1 7 . 1 1 1 1 G H5' H 1 4.01 0.01 . 1 . . . . 1 . . . 6115 1 8 . 1 1 1 1 G H5'' H 1 3.94 0.01 . 1 . . . . 1 . . . 6115 1 9 . 1 1 2 2 G H1 H 1 13.57 0.01 . 1 . . . . 2 . . . 6115 1 10 . 1 1 2 2 G H8 H 1 7.62 0.01 . 1 . . . . 2 . . . 6115 1 11 . 1 1 2 2 G H1' H 1 5.97 0.01 . 1 . . . . 2 . . . 6115 1 12 . 1 1 2 2 G H2' H 1 4.60 0.01 . 1 . . . . 2 . . . 6115 1 13 . 1 1 2 2 G H3' H 1 4.47 0.01 . 1 . . . . 2 . . . 6115 1 14 . 1 1 2 2 G H4' H 1 4.42 0.01 . 1 . . . . 2 . . . 6115 1 15 . 1 1 2 2 G H5' H 1 4.42 0.01 . 1 . . . . 2 . . . 6115 1 16 . 1 1 2 2 G H5'' H 1 4.06 0.01 . 1 . . . . 2 . . . 6115 1 17 . 1 1 3 3 U H3 H 1 12.40 0.01 . 1 . . . . 3 . . . 6115 1 18 . 1 1 3 3 U H5 H 1 5.48 0.01 . 1 . . . . 3 . . . 6115 1 19 . 1 1 3 3 U H6 H 1 7.84 0.01 . 1 . . . . 3 . . . 6115 1 20 . 1 1 3 3 U H1' H 1 5.58 0.01 . 1 . . . . 3 . . . 6115 1 21 . 1 1 3 3 U H2' H 1 4.21 0.01 . 1 . . . . 3 . . . 6115 1 22 . 1 1 3 3 U H3' H 1 4.47 0.01 . 1 . . . . 3 . . . 6115 1 23 . 1 1 3 3 U H4' H 1 4.39 0.01 . 1 . . . . 3 . . . 6115 1 24 . 1 1 3 3 U H5' H 1 4.41 0.01 . 1 . . . . 3 . . . 6115 1 25 . 1 1 3 3 U H5'' H 1 4.08 0.01 . 1 . . . . 3 . . . 6115 1 26 . 1 1 4 4 C H41 H 1 8.45 0.01 . 2 . . . . 4 . . . 6115 1 27 . 1 1 4 4 C H42 H 1 7.03 0.01 . 2 . . . . 4 . . . 6115 1 28 . 1 1 4 4 C H5 H 1 5.73 0.01 . 1 . . . . 4 . . . 6115 1 29 . 1 1 4 4 C H6 H 1 7.99 0.01 . 1 . . . . 4 . . . 6115 1 30 . 1 1 4 4 C H1' H 1 5.69 0.01 . 1 . . . . 4 . . . 6115 1 31 . 1 1 4 4 C H2' H 1 4.44 0.01 . 1 . . . . 4 . . . 6115 1 32 . 1 1 4 4 C H3' H 1 4.26 0.01 . 1 . . . . 4 . . . 6115 1 33 . 1 1 4 4 C H4' H 1 4.20 0.01 . 1 . . . . 4 . . . 6115 1 34 . 1 1 4 4 C H5' H 1 4.14 0.01 . 1 . . . . 4 . . . 6115 1 35 . 1 1 4 4 C H5'' H 1 4.05 0.01 . 1 . . . . 4 . . . 6115 1 36 . 1 1 5 5 A H2 H 1 7.40 0.01 . 1 . . . . 5 . . . 6115 1 37 . 1 1 5 5 A H61 H 1 6.59 0.01 . 1 . . . . 5 . . . 6115 1 38 . 1 1 5 5 A H62 H 1 8.03 0.01 . 1 . . . . 5 . . . 6115 1 39 . 1 1 5 5 A H8 H 1 8.01 0.01 . 1 . . . . 5 . . . 6115 1 40 . 1 1 5 5 A H1' H 1 5.87 0.01 . 1 . . . . 5 . . . 6115 1 41 . 1 1 5 5 A H2' H 1 4.62 0.01 . 1 . . . . 5 . . . 6115 1 42 . 1 1 5 5 A H3' H 1 4.47 0.01 . 1 . . . . 5 . . . 6115 1 43 . 1 1 5 5 A H4' H 1 0.36 0.01 . 1 . . . . 5 . . . 6115 1 44 . 1 1 5 5 A H5' H 1 4.28 0.01 . 1 . . . . 5 . . . 6115 1 45 . 1 1 5 5 A H5'' H 1 4.17 0.01 . 1 . . . . 5 . . . 6115 1 46 . 1 1 6 6 U H3 H 1 12.06 0.01 . 1 . . . . 6 . . . 6115 1 47 . 1 1 6 6 U H5 H 1 5.37 0.01 . 1 . . . . 6 . . . 6115 1 48 . 1 1 6 6 U H6 H 1 7.69 0.01 . 1 . . . . 6 . . . 6115 1 49 . 1 1 6 6 U H1' H 1 5.34 0.01 . 1 . . . . 6 . . . 6115 1 50 . 1 1 6 6 U H2' H 1 4.67 0.01 . 1 . . . . 6 . . . 6115 1 51 . 1 1 6 6 U H3' H 1 4.52 0.01 . 1 . . . . 6 . . . 6115 1 52 . 1 1 6 6 U H4' H 1 4.27 0.01 . 1 . . . . 6 . . . 6115 1 53 . 1 1 7 7 C H41 H 1 8.36 0.01 . 2 . . . . 7 . . . 6115 1 54 . 1 1 7 7 C H42 H 1 6.84 0.01 . 2 . . . . 7 . . . 6115 1 55 . 1 1 7 7 C H5 H 1 5.64 0.01 . 1 . . . . 7 . . . 6115 1 56 . 1 1 7 7 C H6 H 1 7.93 0.01 . 1 . . . . 7 . . . 6115 1 57 . 1 1 7 7 C H1' H 1 5.67 0.01 . 1 . . . . 7 . . . 6115 1 58 . 1 1 7 7 C H2' H 1 4.59 0.01 . 1 . . . . 7 . . . 6115 1 59 . 1 1 7 7 C H3' H 1 4.42 0.01 . 1 . . . . 7 . . . 6115 1 60 . 1 1 7 7 C H4' H 1 4.31 0.01 . 1 . . . . 7 . . . 6115 1 61 . 1 1 7 7 C H5' H 1 4.13 0.01 . 1 . . . . 7 . . . 6115 1 62 . 1 1 7 7 C H5'' H 1 4.09 0.01 . 1 . . . . 7 . . . 6115 1 63 . 1 1 8 8 G H1 H 1 12.90 0.01 . 1 . . . . 8 . . . 6115 1 64 . 1 1 8 8 G H21 H 1 6.09 0.01 . 2 . . . . 8 . . . 6115 1 65 . 1 1 8 8 G H8 H 1 7.91 0.01 . 1 . . . . 8 . . . 6115 1 66 . 1 1 8 8 G H1' H 1 5.79 0.01 . 1 . . . . 8 . . . 6115 1 67 . 1 1 8 8 G H2' H 1 4.63 0.01 . 1 . . . . 8 . . . 6115 1 68 . 1 1 8 8 G H3' H 1 4.34 0.01 . 1 . . . . 8 . . . 6115 1 69 . 1 1 8 8 G H4' H 1 4.20 0.01 . 1 . . . . 8 . . . 6115 1 70 . 1 1 9 9 U H3 H 1 14.18 0.01 . 1 . . . . 9 . . . 6115 1 71 . 1 1 9 9 U H5 H 1 5.75 0.01 . 1 . . . . 9 . . . 6115 1 72 . 1 1 9 9 U H6 H 1 7.81 0.01 . 1 . . . . 9 . . . 6115 1 73 . 1 1 9 9 U H1' H 1 5.58 0.01 . 1 . . . . 9 . . . 6115 1 74 . 1 1 9 9 U H2' H 1 4.64 0.01 . 1 . . . . 9 . . . 6115 1 75 . 1 1 9 9 U H3' H 1 4.47 0.01 . 1 . . . . 9 . . . 6115 1 76 . 1 1 9 9 U H4' H 1 4.32 0.01 . 1 . . . . 9 . . . 6115 1 77 . 1 1 9 9 U H5' H 1 4.19 0.01 . 1 . . . . 9 . . . 6115 1 78 . 1 1 9 9 U H5'' H 1 4.05 0.01 . 1 . . . . 9 . . . 6115 1 79 . 1 1 10 10 U H3 H 1 11.60 0.01 . 1 . . . . 10 . . . 6115 1 80 . 1 1 10 10 U H5 H 1 5.02 0.01 . 1 . . . . 10 . . . 6115 1 81 . 1 1 10 10 U H6 H 1 7.68 0.01 . 1 . . . . 10 . . . 6115 1 82 . 1 1 10 10 U H1' H 1 5.67 0.01 . 1 . . . . 10 . . . 6115 1 83 . 1 1 10 10 U H2' H 1 4.43 0.01 . 1 . . . . 10 . . . 6115 1 84 . 1 1 10 10 U H3' H 1 4.39 0.01 . 1 . . . . 10 . . . 6115 1 85 . 1 1 10 10 U H4' H 1 4.44 0.01 . 1 . . . . 10 . . . 6115 1 86 . 1 1 11 11 G H1 H 1 13.02 0.01 . 1 . . . . 11 . . . 6115 1 87 . 1 1 11 11 G H8 H 1 7.52 0.01 . 1 . . . . 11 . . . 6115 1 88 . 1 1 11 11 G H1' H 1 5.63 0.01 . 1 . . . . 11 . . . 6115 1 89 . 1 1 11 11 G H2' H 1 4.59 0.01 . 1 . . . . 11 . . . 6115 1 90 . 1 1 11 11 G H3' H 1 4.41 0.01 . 1 . . . . 11 . . . 6115 1 91 . 1 1 11 11 G H4' H 1 4.31 0.01 . 1 . . . . 11 . . . 6115 1 92 . 1 1 11 11 G H5' H 1 4.13 0.01 . 1 . . . . 11 . . . 6115 1 93 . 1 1 12 12 A H2 H 1 7.84 0.01 . 1 . . . . 12 . . . 6115 1 94 . 1 1 12 12 A H8 H 1 7.94 0.01 . 1 . . . . 12 . . . 6115 1 95 . 1 1 13 13 G H8 H 1 7.67 0.01 . 1 . . . . 13 . . . 6115 1 96 . 1 1 13 13 G H1' H 1 5.48 0.01 . 1 . . . . 13 . . . 6115 1 97 . 1 1 14 14 A H2 H 1 7.88 0.01 . 1 . . . . 14 . . . 6115 1 98 . 1 1 14 14 A H8 H 1 8.12 0.01 . 1 . . . . 14 . . . 6115 1 99 . 1 1 14 14 A H1' H 1 5.79 0.01 . 1 . . . . 14 . . . 6115 1 100 . 1 1 14 14 A H2' H 1 4.45 0.01 . 1 . . . . 14 . . . 6115 1 101 . 1 1 14 14 A H3' H 1 4.42 0.01 . 1 . . . . 14 . . . 6115 1 102 . 1 1 14 14 A H4' H 1 4.31 0.01 . 1 . . . . 14 . . . 6115 1 103 . 1 1 14 14 A H5' H 1 4.12 0.01 . 1 . . . . 14 . . . 6115 1 104 . 1 1 14 14 A H5'' H 1 4.10 0.01 . 1 . . . . 14 . . . 6115 1 105 . 1 1 15 15 A H2 H 1 7.82 0.01 . 1 . . . . 15 . . . 6115 1 106 . 1 1 15 15 A H8 H 1 8.12 0.01 . 1 . . . . 15 . . . 6115 1 107 . 1 1 15 15 A H1' H 1 5.83 0.01 . 1 . . . . 15 . . . 6115 1 108 . 1 1 15 15 A H2' H 1 4.64 0.01 . 1 . . . . 15 . . . 6115 1 109 . 1 1 15 15 A H3' H 1 4.56 0.01 . 1 . . . . 15 . . . 6115 1 110 . 1 1 15 15 A H4' H 1 4.46 0.01 . 1 . . . . 15 . . . 6115 1 111 . 1 1 15 15 A H5' H 1 4.14 0.01 . 1 . . . . 15 . . . 6115 1 112 . 1 1 15 15 A H5'' H 1 4.08 0.01 . 1 . . . . 15 . . . 6115 1 113 . 1 1 16 16 A H2 H 1 7.76 0.01 . 1 . . . . 16 . . . 6115 1 114 . 1 1 16 16 A H8 H 1 7.87 0.01 . 1 . . . . 16 . . . 6115 1 115 . 1 1 16 16 A H1' H 1 5.58 0.01 . 1 . . . . 16 . . . 6115 1 116 . 1 1 16 16 A H2' H 1 4.48 0.01 . 1 . . . . 16 . . . 6115 1 117 . 1 1 16 16 A H3' H 1 4.39 0.01 . 1 . . . . 16 . . . 6115 1 118 . 1 1 16 16 A H4' H 1 4.15 0.01 . 1 . . . . 16 . . . 6115 1 119 . 1 1 16 16 A H5' H 1 4.11 0.01 . 1 . . . . 16 . . . 6115 1 120 . 1 1 16 16 A H5'' H 1 4.11 0.01 . 1 . . . . 16 . . . 6115 1 121 . 1 1 17 17 A H2 H 1 7.90 0.01 . 1 . . . . 17 . . . 6115 1 122 . 1 1 17 17 A H8 H 1 7.93 0.01 . 1 . . . . 17 . . . 6115 1 123 . 1 1 17 17 A H1' H 1 5.51 0.01 . 1 . . . . 17 . . . 6115 1 124 . 1 1 17 17 A H2' H 1 4.41 0.01 . 1 . . . . 17 . . . 6115 1 125 . 1 1 17 17 A H3' H 1 4.67 0.01 . 1 . . . . 17 . . . 6115 1 126 . 1 1 17 17 A H4' H 1 4.40 0.01 . 1 . . . . 17 . . . 6115 1 127 . 1 1 17 17 A H5' H 1 4.14 0.01 . 1 . . . . 17 . . . 6115 1 128 . 1 1 17 17 A H5'' H 1 4.01 0.01 . 1 . . . . 17 . . . 6115 1 129 . 1 1 18 18 C H5 H 1 5.55 0.01 . 1 . . . . 18 . . . 6115 1 130 . 1 1 18 18 C H6 H 1 7.72 0.01 . 1 . . . . 18 . . . 6115 1 131 . 1 1 18 18 C H1' H 1 5.45 0.01 . 1 . . . . 18 . . . 6115 1 132 . 1 1 18 18 C H2' H 1 4.40 0.01 . 1 . . . . 18 . . . 6115 1 133 . 1 1 18 18 C H3' H 1 4.42 0.01 . 1 . . . . 18 . . . 6115 1 134 . 1 1 19 19 G H8 H 1 7.77 0.01 . 1 . . . . 19 . . . 6115 1 135 . 1 1 19 19 G H1' H 1 5.56 0.01 . 1 . . . . 19 . . . 6115 1 136 . 1 1 19 19 G H2' H 1 4.42 0.01 . 1 . . . . 19 . . . 6115 1 137 . 1 1 19 19 G H3' H 1 4.35 0.01 . 1 . . . . 19 . . . 6115 1 138 . 1 1 19 19 G H4' H 1 4.19 0.01 . 1 . . . . 19 . . . 6115 1 139 . 1 1 20 20 A H2 H 1 7.98 0.01 . 1 . . . . 20 . . . 6115 1 140 . 1 1 20 20 A H8 H 1 8.14 0.01 . 1 . . . . 20 . . . 6115 1 141 . 1 1 20 20 A H1' H 1 5.84 0.01 . 1 . . . . 20 . . . 6115 1 142 . 1 1 20 20 A H2' H 1 4.49 0.01 . 1 . . . . 20 . . . 6115 1 143 . 1 1 20 20 A H3' H 1 4.28 0.01 . 1 . . . . 20 . . . 6115 1 144 . 1 1 20 20 A H4' H 1 4.18 0.01 . 1 . . . . 20 . . . 6115 1 145 . 1 1 20 20 A H5' H 1 4.12 0.01 . 1 . . . . 20 . . . 6115 1 146 . 1 1 20 20 A H5'' H 1 4.05 0.01 . 1 . . . . 20 . . . 6115 1 147 . 1 1 21 21 A H2 H 1 7.78 0.01 . 1 . . . . 21 . . . 6115 1 148 . 1 1 21 21 A H8 H 1 8.08 0.01 . 1 . . . . 21 . . . 6115 1 149 . 1 1 21 21 A H1' H 1 5.79 0.01 . 1 . . . . 21 . . . 6115 1 150 . 1 1 21 21 A H2' H 1 4.64 0.01 . 1 . . . . 21 . . . 6115 1 151 . 1 1 21 21 A H3' H 1 4.46 0.01 . 1 . . . . 21 . . . 6115 1 152 . 1 1 21 21 A H4' H 1 4.45 0.01 . 1 . . . . 21 . . . 6115 1 153 . 1 1 21 21 A H5' H 1 4.47 0.01 . 1 . . . . 21 . . . 6115 1 154 . 1 1 21 21 A H5'' H 1 4.06 0.01 . 1 . . . . 21 . . . 6115 1 155 . 1 1 22 22 A H2 H 1 7.86 0.01 . 1 . . . . 22 . . . 6115 1 156 . 1 1 22 22 A H8 H 1 8.04 0.01 . 1 . . . . 22 . . . 6115 1 157 . 1 1 22 22 A H1' H 1 5.79 0.01 . 1 . . . . 22 . . . 6115 1 158 . 1 1 22 22 A H2' H 1 4.34 0.01 . 1 . . . . 22 . . . 6115 1 159 . 1 1 22 22 A H4' H 1 4.31 0.01 . 1 . . . . 22 . . . 6115 1 160 . 1 1 22 22 A H5' H 1 4.14 0.01 . 1 . . . . 22 . . . 6115 1 161 . 1 1 22 22 A H5'' H 1 4.00 0.01 . 1 . . . . 22 . . . 6115 1 162 . 1 1 23 23 C H5 H 1 5.57 0.01 . 1 . . . . 23 . . . 6115 1 163 . 1 1 23 23 C H6 H 1 7.57 0.01 . 1 . . . . 23 . . . 6115 1 164 . 1 1 23 23 C H1' H 1 5.66 0.01 . 1 . . . . 23 . . . 6115 1 165 . 1 1 23 23 C H2' H 1 4.33 0.01 . 1 . . . . 23 . . . 6115 1 166 . 1 1 23 23 C H3' H 1 4.60 0.01 . 1 . . . . 23 . . . 6115 1 167 . 1 1 23 23 C H4' H 1 4.26 0.01 . 1 . . . . 23 . . . 6115 1 168 . 1 1 23 23 C H5' H 1 4.12 0.01 . 1 . . . . 23 . . . 6115 1 169 . 1 1 23 23 C H5'' H 1 4.12 0.01 . 1 . . . . 23 . . . 6115 1 170 . 1 1 24 24 A H2 H 1 7.87 0.01 . 1 . . . . 24 . . . 6115 1 171 . 1 1 24 24 A H8 H 1 8.17 0.01 . 1 . . . . 24 . . . 6115 1 172 . 1 1 24 24 A H1' H 1 6.01 0.01 . 1 . . . . 24 . . . 6115 1 173 . 1 1 24 24 A H2' H 1 4.62 0.01 . 1 . . . . 24 . . . 6115 1 174 . 1 1 24 24 A H3' H 1 4.67 0.01 . 1 . . . . 24 . . . 6115 1 175 . 1 1 24 24 A H4' H 1 4.39 0.01 . 1 . . . . 24 . . . 6115 1 176 . 1 1 24 24 A H5' H 1 4.21 0.01 . 1 . . . . 24 . . . 6115 1 177 . 1 1 24 24 A H5'' H 1 4.05 0.01 . 1 . . . . 24 . . . 6115 1 178 . 1 1 25 25 G H1 H 1 10.51 0.01 . 1 . . . . 25 . . . 6115 1 179 . 1 1 25 25 G H21 H 1 6.30 0.01 . 2 . . . . 25 . . . 6115 1 180 . 1 1 25 25 G H22 H 1 6.30 0.01 . 2 . . . . 25 . . . 6115 1 181 . 1 1 25 25 G H8 H 1 7.72 0.01 . 1 . . . . 25 . . . 6115 1 182 . 1 1 25 25 G H1' H 1 5.33 0.01 . 1 . . . . 25 . . . 6115 1 183 . 1 1 25 25 G H2' H 1 4.67 0.01 . 1 . . . . 25 . . . 6115 1 184 . 1 1 25 25 G H3' H 1 4.49 0.01 . 1 . . . . 25 . . . 6115 1 185 . 1 1 25 25 G H4' H 1 4.23 0.01 . 1 . . . . 25 . . . 6115 1 186 . 1 1 25 25 G H5' H 1 4.06 0.01 . 1 . . . . 25 . . . 6115 1 187 . 1 1 26 26 A H2 H 1 7.66 0.01 . 1 . . . . 26 . . . 6115 1 188 . 1 1 26 26 A H61 H 1 5.93 0.01 . 2 . . . . 26 . . . 6115 1 189 . 1 1 26 26 A H62 H 1 5.50 0.01 . 2 . . . . 26 . . . 6115 1 190 . 1 1 26 26 A H8 H 1 7.80 0.01 . 1 . . . . 26 . . . 6115 1 191 . 1 1 26 26 A H1' H 1 5.93 0.01 . 1 . . . . 26 . . . 6115 1 192 . 1 1 26 26 A H2' H 1 4.56 0.01 . 1 . . . . 26 . . . 6115 1 193 . 1 1 26 26 A H3' H 1 4.61 0.01 . 1 . . . . 26 . . . 6115 1 194 . 1 1 26 26 A H4' H 1 4.52 0.01 . 1 . . . . 26 . . . 6115 1 195 . 1 1 26 26 A H5' H 1 4.11 0.01 . 1 . . . . 26 . . . 6115 1 196 . 1 1 26 26 A H5'' H 1 4.11 0.01 . 1 . . . . 26 . . . 6115 1 197 . 1 1 27 27 C H41 H 1 8.27 0.01 . 1 . . . . 27 . . . 6115 1 198 . 1 1 27 27 C H42 H 1 6.97 0.01 . 1 . . . . 27 . . . 6115 1 199 . 1 1 27 27 C H5 H 1 5.18 0.01 . 1 . . . . 27 . . . 6115 1 200 . 1 1 27 27 C H6 H 1 7.40 0.01 . 1 . . . . 27 . . . 6115 1 201 . 1 1 27 27 C H1' H 1 5.46 0.01 . 1 . . . . 27 . . . 6115 1 202 . 1 1 27 27 C H2' H 1 4.54 0.01 . 1 . . . . 27 . . . 6115 1 203 . 1 1 27 27 C H3' H 1 4.59 0.01 . 1 . . . . 27 . . . 6115 1 204 . 1 1 27 27 C H4' H 1 4.43 0.01 . 1 . . . . 27 . . . 6115 1 205 . 1 1 27 27 C H5' H 1 4.06 0.01 . 1 . . . . 27 . . . 6115 1 206 . 1 1 28 28 G H1 H 1 12.36 0.01 . 1 . . . . 28 . . . 6115 1 207 . 1 1 28 28 G H21 H 1 8.58 0.01 . 2 . . . . 28 . . . 6115 1 208 . 1 1 28 28 G H8 H 1 7.58 0.01 . 1 . . . . 28 . . . 6115 1 209 . 1 1 28 28 G H1' H 1 5.81 0.01 . 1 . . . . 28 . . . 6115 1 210 . 1 1 28 28 G H2' H 1 4.60 0.01 . 1 . . . . 28 . . . 6115 1 211 . 1 1 28 28 G H3' H 1 4.52 0.01 . 1 . . . . 28 . . . 6115 1 212 . 1 1 28 28 G H4' H 1 4.29 0.01 . 1 . . . . 28 . . . 6115 1 213 . 1 1 28 28 G H5' H 1 4.14 0.01 . 1 . . . . 28 . . . 6115 1 214 . 1 1 28 28 G H5'' H 1 4.08 0.01 . 1 . . . . 28 . . . 6115 1 215 . 1 1 29 29 G H1 H 1 11.56 0.01 . 1 . . . . 29 . . . 6115 1 216 . 1 1 29 29 G H21 H 1 8.50 0.01 . 2 . . . . 29 . . . 6115 1 217 . 1 1 29 29 G H8 H 1 7.24 0.01 . 1 . . . . 29 . . . 6115 1 218 . 1 1 29 29 G H1' H 1 5.83 0.01 . 1 . . . . 29 . . . 6115 1 219 . 1 1 29 29 G H2' H 1 4.50 0.01 . 1 . . . . 29 . . . 6115 1 220 . 1 1 29 29 G H3' H 1 4.34 0.01 . 1 . . . . 29 . . . 6115 1 221 . 1 1 29 29 G H4' H 1 4.28 0.01 . 1 . . . . 29 . . . 6115 1 222 . 1 1 29 29 G H5' H 1 4.11 0.01 . 1 . . . . 29 . . . 6115 1 223 . 1 1 29 29 G H5'' H 1 4.10 0.01 . 1 . . . . 29 . . . 6115 1 224 . 1 1 30 30 U H3 H 1 13.54 0.01 . 1 . . . . 30 . . . 6115 1 225 . 1 1 30 30 U H5 H 1 5.29 0.01 . 1 . . . . 30 . . . 6115 1 226 . 1 1 30 30 U H6 H 1 7.69 0.01 . 1 . . . . 30 . . . 6115 1 227 . 1 1 30 30 U H1' H 1 5.59 0.01 . 1 . . . . 30 . . . 6115 1 228 . 1 1 30 30 U H2' H 1 4.60 0.01 . 1 . . . . 30 . . . 6115 1 229 . 1 1 30 30 U H3' H 1 4.55 0.01 . 1 . . . . 30 . . . 6115 1 230 . 1 1 30 30 U H4' H 1 4.31 0.01 . 1 . . . . 30 . . . 6115 1 231 . 1 1 30 30 U H5' H 1 4.19 0.01 . 2 . . . . 30 . . . 6115 1 232 . 1 1 30 30 U H5'' H 1 4.05 0.01 . 2 . . . . 30 . . . 6115 1 233 . 1 1 31 31 G H1 H 1 12.10 0.01 . 1 . . . . 31 . . . 6115 1 234 . 1 1 31 31 G H21 H 1 5.85 0.01 . 2 . . . . 31 . . . 6115 1 235 . 1 1 31 31 G H8 H 1 7.78 0.01 . 1 . . . . 31 . . . 6115 1 236 . 1 1 31 31 G H1' H 1 5.88 0.01 . 1 . . . . 31 . . . 6115 1 237 . 1 1 31 31 G H2' H 1 4.59 0.01 . 1 . . . . 31 . . . 6115 1 238 . 1 1 31 31 G H3' H 1 4.94 0.01 . 1 . . . . 31 . . . 6115 1 239 . 1 1 31 31 G H4' H 1 4.44 0.01 . 1 . . . . 31 . . . 6115 1 240 . 1 1 31 31 G H5' H 1 4.23 0.01 . 1 . . . . 31 . . . 6115 1 241 . 1 1 31 31 G H5'' H 1 4.14 0.01 . 1 . . . . 31 . . . 6115 1 242 . 1 1 32 32 G H1 H 1 11.51 0.01 . 1 . . . . 32 . . . 6115 1 243 . 1 1 32 32 G H21 H 1 6.40 0.01 . 2 . . . . 32 . . . 6115 1 244 . 1 1 32 32 G H22 H 1 6.40 0.01 . 2 . . . . 32 . . . 6115 1 245 . 1 1 32 32 G H8 H 1 7.35 0.01 . 1 . . . . 32 . . . 6115 1 246 . 1 1 32 32 G H1' H 1 5.81 0.01 . 1 . . . . 32 . . . 6115 1 247 . 1 1 32 32 G H2' H 1 4.54 0.01 . 1 . . . . 32 . . . 6115 1 248 . 1 1 32 32 G H3' H 1 4.70 0.01 . 1 . . . . 32 . . . 6115 1 249 . 1 1 32 32 G H4' H 1 4.38 0.01 . 1 . . . . 32 . . . 6115 1 250 . 1 1 32 32 G H5' H 1 4.21 0.01 . 1 . . . . 32 . . . 6115 1 251 . 1 1 32 32 G H5'' H 1 4.05 0.01 . 1 . . . . 32 . . . 6115 1 252 . 1 1 33 33 C H41 H 1 8.49 0.01 . 2 . . . . 33 . . . 6115 1 253 . 1 1 33 33 C H42 H 1 7.01 0.01 . 2 . . . . 33 . . . 6115 1 254 . 1 1 33 33 C H5 H 1 5.40 0.01 . 1 . . . . 33 . . . 6115 1 255 . 1 1 33 33 C H6 H 1 7.72 0.01 . 1 . . . . 33 . . . 6115 1 256 . 1 1 33 33 C H1' H 1 5.83 0.01 . 1 . . . . 33 . . . 6115 1 257 . 1 1 33 33 C H2' H 1 4.64 0.01 . 1 . . . . 33 . . . 6115 1 258 . 1 1 33 33 C H3' H 1 4.51 0.01 . 1 . . . . 33 . . . 6115 1 259 . 1 1 33 33 C H4' H 1 4.14 0.01 . 1 . . . . 33 . . . 6115 1 260 . 1 1 33 33 C H5' H 1 4.05 0.01 . 1 . . . . 33 . . . 6115 1 261 . 1 1 34 34 C H5 H 1 5.59 0.01 . 1 . . . . 34 . . . 6115 1 262 . 1 1 34 34 C H6 H 1 7.55 0.01 . 1 . . . . 34 . . . 6115 1 263 . 1 1 34 34 C H1' H 1 5.69 0.01 . 1 . . . . 34 . . . 6115 1 264 . 1 1 34 34 C H2' H 1 4.18 0.01 . 1 . . . . 34 . . . 6115 1 265 . 1 1 34 34 C H3' H 1 4.29 0.01 . 1 . . . . 34 . . . 6115 1 266 . 1 1 34 34 C H4' H 1 4.16 0.01 . 1 . . . . 34 . . . 6115 1 267 . 1 1 34 34 C H5' H 1 4.25 0.01 . 1 . . . . 34 . . . 6115 1 268 . 1 1 34 34 C H5'' H 1 4.11 0.01 . 1 . . . . 34 . . . 6115 1 stop_ save_