data_16431
save_entry_interview
_Entry_interview.Sf_category entry_interview
_Entry_interview.Sf_framecode entry_interview
_Entry_interview.Entry_ID 16431
_Entry_interview.ID 1
_Entry_interview.PDB_deposition no
_Entry_interview.BMRB_deposition yes
_Entry_interview.View_mode BMRB
_Entry_interview.Structural_genomics no
_Entry_interview.Ligands no
_Entry_interview.Non_standard_residues yes
_Entry_interview.Constraints no
_Entry_interview.Assigned_chem_shifts yes
_Entry_interview.Coupling_constants no
_Entry_interview.Chem_shift_anisotropy no
_Entry_interview.Heteronucl_NOEs no
_Entry_interview.Heteronucl_T1_relaxation no
_Entry_interview.Heteronucl_T2_relaxation no
_Entry_interview.Heteronucl_T1rho_relaxation no
_Entry_interview.Order_parameters no
_Entry_interview.Residual_dipolar_couplings no
_Entry_interview.H_exchange_rate no
_Entry_interview.H_exchange_protection_factors no
_Entry_interview.Spectral_peak_lists no
_Entry_interview.Dipole_dipole_couplings no
_Entry_interview.Quadrupolar_couplings no
_Entry_interview.Homonucl_NOEs no
_Entry_interview.Dipole_dipole_relaxation no
_Entry_interview.DD_cross_correlation no
_Entry_interview.Dipole_CSA_cross_correlation no
_Entry_interview.PKa_value_data_set no
_Entry_interview.D_H_fractionation_factors no
_Entry_interview.Theoretical_chem_shifts no
_Entry_interview.Spectral_density_values no
_Entry_interview.Timedomain_data no
_Entry_interview.Molecular_interactions no
_Entry_interview.Secondary_structure_orientations no
_Entry_interview.Metabolite_coordinates no
_Entry_interview.Mass_spec_data no
_Entry_interview.Other_kind_of_data no
save_
save_deposited_data_files
_Deposited_data_files.Sf_category deposited_data_files
_Deposited_data_files.Sf_framecode deposited_data_files
_Deposited_data_files.Entry_ID 16431
_Deposited_data_files.ID 1
_Deposited_data_files.Atomic_coordinate_file_name rna-2lig_BMRB.pdb
_Deposited_data_files.Atomic_coordinate_file_syntax pdb
_Deposited_data_files.Constraint_file_name rna_rdc.tbl
loop_
_Upload_data.Data_file_ID
_Upload_data.Data_file_name
_Upload_data.Data_file_Sf_category
_Upload_data.Data_file_syntax
_Upload_data.Entry_ID
_Upload_data.Deposited_data_files_ID
1 TAR-ligand.jpg Image ? 16431 1
2 tar-lig_298_NMRStar.txt "NMR Data Upload" "NMR-STAR V3" 16431 1
3 intermolecular_NOE.tbl "Constraints File" ? 16431 1
4 rna_dihedrals.tbl "Constraints File" ? 16431 1
5 rna_hbonds.tbl "Constraints File" ? 16431 1
6 rna_NOE.tbl "Constraints File" ? 16431 1
7 rna_planar.tbl "Constraints File" ? 16431 1
8 rna_rdc.tbl "Constraints File" ? 16431 1
9 rna-2lig_BMRB.pdb "Coordinate File" pdb 16431 1
stop_
save_
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 16431
_Entry.Title "Complex of HIV-2 TAR RNA and a synthetic tripeptide in a 1:2 stoichiometry"
_Entry.Version_type new
_Entry.Submission_date 2009-07-30
_Entry.Accession_date 2009-07-30
_Entry.Origination author
_Entry.NMR_STAR_version 3.0.9.13
_Entry.Original_NMR_STAR_version 3.0.9.13
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_Entry.Dep_release_code_coordinates "RELEASE NOW"
_Entry.Dep_release_code_nmr_constraints "RELEASE NOW"
_Entry.Dep_release_code_nmr_exptl "RELEASE NOW"
_Entry.Dep_release_code_sequence "RELEASE NOW"
_Entry.Details
;
High resolution NMR solution structure of a complex of HIV-2 TAR RNA and a synthetic tripeptide in a 1:2 stoichiometry
;
_Entry.PDB_deposit_site BMRB
_Entry.PDB_process_site RCSB
_Entry.BMRB_deposit_site BMRB
_Entry.BMRB_process_site BMRB
_Entry.RCSB_annotator UNASSIGNED
_Entry.Assigned_BMRB_ID 16431
_Entry.Assigned_BMRB_deposition_code 2Z0R4T2
_Entry.Assigned_PDB_ID 2KMJ
_Entry.Assigned_PDB_deposition_code RCSB101305
loop_
_Contact_person.ID
_Contact_person.Email_address
_Contact_person.Name_salutation
_Contact_person.Given_name
_Contact_person.Family_name
_Contact_person.Middle_initials
_Contact_person.Family_title
_Contact_person.Department_and_institution
_Contact_person.Mailing_address
_Contact_person.Address_1
_Contact_person.Address_2
_Contact_person.Address_3
_Contact_person.City
_Contact_person.State_province
_Contact_person.Country
_Contact_person.Postal_code
_Contact_person.Phone_number
_Contact_person.FAX_number
_Contact_person.Role
_Contact_person.Organization_type
_Contact_person.Entry_ID
1 ferner@nmr.uni-frankfurt.de Mr. Jan Ferner ? ? ? ? "Inst. f. Org. Chem. & Chem. Biol." Goethe-University "Max-von-Laue-Str. 7" Frankfurt Hessen Germany 60438 ++496979829137 ++496979829515 "responsible scientist" academic 16431
2 schwalbe@nmr.uni-frankfurt.de Prof. Harald Schwalbe ? ? ? ? "Inst. f. Org. Chem. & Chem. Biol." Goethe-University "Max-von-Laue-Str. 7" Frankfurt Hessen Germany 60438 ++496979829130 ++496979829515 "principal investigator" academic 16431
stop_
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Jan Ferner ? ? ? 16431
2 Marcel Suhartono ? ? ? 16431
3 Sven Breitung ? ? ? 16431
4 Hendrik Jonker ? R.A. ? 16431
5 Mirko Hennig ? ? ? 16431
6 Jens Woehnert ? ? ? 16431
7 Michael Goebel ? ? ? 16431
8 Harald Schwalbe ? ? ? 16431
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
? "not applicable" "not applicable" ? 16431
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
"RNA-ligand complex" ? 16431
"binding stoichiometry" ? 16431
"HIV-2 TAR" ? 16431
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 16431
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
"1H chemical shifts" 234 16431
"13C chemical shifts" 172 16431
"15N chemical shifts" 57 16431
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
? ? ? ? ? ? 16431
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 16431
_Citation.ID 1
_Citation.Class "entry citation"
_Citation.DOI ?
_Citation.PubMed_ID 19444830
_Citation.Title
;
Structures of HIV TAR RNA-ligand complexes reveal higher binding stoichiometries
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev ChemBioChem
_Citation.Journal_name_full ?
_Citation.Journal_volume 10
_Citation.Journal_issue 9
_Citation.Journal_ASTM ?
_Citation.Journal_ISSN ?
_Citation.Journal_CSD ?
_Citation.Page_first 1490
_Citation.Page_last 1494
_Citation.Year 2009
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 Jan Ferner ? ? ? 16431 1
2 Marcel Suhartono ? ? ? 16431 1
3 Sven Breitung ? ? ? 16431 1
4 Hendrik Jonker ? R.A. ? 16431 1
5 Mirko Hennig ? ? ? 16431 1
6 Jens Woehnert ? ? ? 16431 1
7 Michael Goebel ? ? ? 16431 1
8 Harald Schwalbe ? ? ? 16431 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 16431
_Assembly.ID 1
_Assembly.Name TAR-2Lig
_Assembly.Number_of_components 3
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
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 UUCG-TAR 1 $UUCG-TAR A ? yes native no no ? ? ? 16431 1
2 LIG1 2 $Pyrimidinylpeptide A ? no native no no ? ? ? 16431 1
3 LIG2 2 $Pyrimidinylpeptide A ? no native no no ? ? ? 16431 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_UUCG-TAR
_Entity.Sf_category entity
_Entity.Sf_framecode UUCG-TAR
_Entity.Entry_ID 16431
_Entity.ID 1
_Entity.Name UUCG-TAR
_Entity.Type polymer
_Entity.Polymer_type polyribonucleotide
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can ?
_Entity.Polymer_seq_one_letter_code
;
GGCCAGAUUGAGCUUCGGCU
CUCUGGUC
;
_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 28
_Entity.Paramagnetic no
_Entity.Thiol_state "not present"
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 16 G . 16431 1
2 17 G . 16431 1
3 18 C . 16431 1
4 19 C . 16431 1
5 20 A . 16431 1
6 21 G . 16431 1
7 22 A . 16431 1
8 23 U . 16431 1
9 24 U . 16431 1
10 25 G . 16431 1
11 26 A . 16431 1
12 27 G . 16431 1
13 28 C . 16431 1
14 29 U . 16431 1
15 30 U . 16431 1
16 31 C . 16431 1
17 32 G . 16431 1
18 33 G . 16431 1
19 34 C . 16431 1
20 35 U . 16431 1
21 36 C . 16431 1
22 37 U . 16431 1
23 38 C . 16431 1
24 39 U . 16431 1
25 40 G . 16431 1
26 41 G . 16431 1
27 42 U . 16431 1
28 43 C . 16431 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 16431 1
. G 2 2 16431 1
. C 3 3 16431 1
. C 4 4 16431 1
. A 5 5 16431 1
. G 6 6 16431 1
. A 7 7 16431 1
. U 8 8 16431 1
. U 9 9 16431 1
. G 10 10 16431 1
. A 11 11 16431 1
. G 12 12 16431 1
. C 13 13 16431 1
. U 14 14 16431 1
. U 15 15 16431 1
. C 16 16 16431 1
. G 17 17 16431 1
. G 18 18 16431 1
. C 19 19 16431 1
. U 20 20 16431 1
. C 21 21 16431 1
. U 22 22 16431 1
. C 23 23 16431 1
. U 24 24 16431 1
. G 25 25 16431 1
. G 26 26 16431 1
. U 27 27 16431 1
. C 28 28 16431 1
stop_
save_
save_Pyrimidinylpeptide
_Entity.Sf_category entity
_Entity.Sf_framecode Pyrimidinylpeptide
_Entity.Entry_ID 16431
_Entity.ID 2
_Entity.Name Pyrimidinylpeptide
_Entity.Type polymer
_Entity.Polymer_type polypeptide(D)
_Entity.Polymer_strand_ID "B and C"
_Entity.Polymer_seq_one_letter_code_can ?
_Entity.Polymer_seq_one_letter_code
;
RXR
;
_Entity.Polymer_author_seq_details "X=PPA (2-amino-5-(pyrimidin-2-yl)pentanoic acid)"
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer yes
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID PPA
_Entity.Nonpolymer_comp_label $chem_comp_PPA
_Entity.Number_of_monomers 3
_Entity.Paramagnetic no
_Entity.Thiol_state "not present"
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 . 16431 2
2 . PPA . 16431 2
3 . ARG . 16431 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 16431 2
. PPA 2 2 16431 2
. ARG 3 3 16431 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 16431
_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.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $UUCG-TAR ? 11709 virus ? "HIV Type 2" "AIDS virus" ? ? ? ? ? ? "type 2" "The natural hexaloop CUGGGA is substituted by the tetraloop UUCG" 16431 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 16431
_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.Vector_name
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $UUCG-TAR ? "recombinant technology" "Escherichia coli" ? ? ? Escherichia coli ? ? puc19 16431 1
2 2 $Pyrimidinylpeptide ? "chemical synthesis" ? ? ? ? ? ? ? ? ? 16431 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_PPA
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_PPA
_Chem_comp.Entry_ID 16431
_Chem_comp.ID PPA
_Chem_comp.Name "2-amino-5-(pyrimidin-2-yl)pentanoic acid"
_Chem_comp.Type non-polymer
_Chem_comp.PDBX_initial_date ?
_Chem_comp.PDBX_modified_date ?
_Chem_comp.PDBx_release_status ?
_Chem_comp.PDBx_replaced_by ?
_Chem_comp.PDBx_replaces ?
_Chem_comp.One_letter_code ?
_Chem_comp.Three_letter_code ?
_Chem_comp.Number_atoms_all ?
_Chem_comp.Number_atoms_nh ?
_Chem_comp.PDBx_subcomponent_list ?
_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_three_letter_code ?
_Chem_comp.PDBx_synonyms ?
_Chem_comp.Formal_charge ?
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula "C21 H41 N12 O3"
_Chem_comp.Formula_weight 95.038
_Chem_comp.Image_file_name TAR-ligand.jpg
_Chem_comp.Image_file_format jpeg
_Chem_comp.Model_details ?
_Chem_comp.Model_erf ?
_Chem_comp.Model_source ?
_Chem_comp.Model_coordinates_details ?
_Chem_comp.Model_coordinates_missing_flag ?
_Chem_comp.Ideal_coordinates_details ?
_Chem_comp.Ideal_coordinates_missing_flag ?
_Chem_comp.Model_coordinates_db_code ?
_Chem_comp.Processing_site ?
_Chem_comp.Details "D-ARG D-PPA D-ARG"
loop_
_Chem_comp_atom.Atom_ID
_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.PDBx_align
_Chem_comp_atom.PDBx_aromatic_flag
_Chem_comp_atom.PDBx_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
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 16431 PPA
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 16431
_Sample.ID 1
_Sample.Type solution
_Sample.Details "pH 6.2"
_Sample.Solvent_system "90% H2O/10% D2O"
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 UUCG-TAR "[U-100% 13C; U-100% 15N]" ? ? 1 $UUCG-TAR ? ? 0.65 ? ? mM ? ? ? ? 16431 1
2 Pyrimidinylpeptide "natural abundance" ? ? 2 $Pyrimidinylpeptide ? ? 5.2 ? ? mM ? ? ? ? 16431 1
3 "potassium chloride" "natural abundance" ? ? ? ? ? ? 50 ? ? mM ? ? ? ? 16431 1
4 "potassium phosphate" "natural abundance" ? ? ? ? ? ? 25 ? ? mM ? ? ? ? 16431 1
5 H2O "natural abundance" ? ? ? ? ? ? 90 ? ? % ? ? ? ? 16431 1
6 D2O "natural abundance" ? ? ? ? ? ? 10 ? ? % ? ? ? ? 16431 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 16431
_Sample.ID 2
_Sample.Type solution
_Sample.Details "pH 6.2"
_Sample.Solvent_system "100% D2O"
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 UUCG-TAR "[U-100% 13C; U-100% 15N]" ? ? 1 $UUCG-TAR ? ? 0.65 ? ? mM ? ? ? ? 16431 2
2 Pyrimidinylpeptide "natural abundance" ? ? 2 $Pyrimidinylpeptide ? ? 5.2 ? ? mM ? ? ? ? 16431 2
3 "potassium chloride" "natural abundance" ? ? ? ? ? ? 50 ? ? mM ? ? ? ? 16431 2
4 "potassium phosphate" "natural abundance" ? ? ? ? ? ? 25 ? ? mM ? ? ? ? 16431 2
5 D2O "natural abundance" ? ? ? ? ? ? 100 ? ? % ? ? ? ? 16431 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID 16431
_Sample.ID 3
_Sample.Type solution
_Sample.Details "pH 6.2"
_Sample.Solvent_system "90% H2O / 10% D2O"
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 UUCG-TAR "natural abundance" ? ? 1 $UUCG-TAR ? ? 0.65 ? ? mM ? ? ? ? 16431 3
2 Pyrimidinylpeptide "natural abundance" ? ? 2 $Pyrimidinylpeptide ? ? 5.2 ? ? mM ? ? ? ? 16431 3
3 "potassium chloride" "natural abundance" ? ? ? ? ? ? 50 ? ? mM ? ? ? ? 16431 3
4 "potassium phosphate" "natural abundance" ? ? ? ? ? ? 25 ? ? mM ? ? ? ? 16431 3
5 H2O "natural abundance" ? ? ? ? ? ? 90 ? ? % ? ? ? ? 16431 3
6 D2O "natural abundance" ? ? ? ? ? ? 10 ? ? % ? ? ? ? 16431 3
stop_
save_
save_sample_4
_Sample.Sf_category sample
_Sample.Sf_framecode sample_4
_Sample.Entry_ID 16431
_Sample.ID 4
_Sample.Type solution
_Sample.Details "pH 6.2"
_Sample.Solvent_system "100% D2O"
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 UUCG-TAR "natural abundance" ? ? 1 $UUCG-TAR ? ? 0.65 ? ? mM ? ? ? ? 16431 4
2 Pyrimidinylpeptide "natural abundance" ? ? 2 $Pyrimidinylpeptide ? ? 5.2 ? ? mM ? ? ? ? 16431 4
3 "potassium chloride" "natural abundance" ? ? ? ? ? ? 50 ? ? mM ? ? ? ? 16431 4
4 "potassium phosphate" "natural abundance" ? ? ? ? ? ? 25 ? ? mM ? ? ? ? 16431 4
5 D2O "natural abundance" ? ? ? ? ? ? 100 ? ? % ? ? ? ? 16431 4
stop_
save_
save_sample_5
_Sample.Sf_category sample
_Sample.Sf_framecode sample_5
_Sample.Entry_ID 16431
_Sample.ID 5
_Sample.Type "filamentous virus"
_Sample.Solvent_system "100% D2O"
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 UUCG-TAR "[U-100% 13C; U-100% 15N]" ? ? 1 $UUCG-TAR ? ? 0.2 ? ? mM ? ? ? ? 16431 5
2 Pyrimidinylpeptide "natural abundance" ? ? 2 $Pyrimidinylpeptide ? ? 0.8 ? ? mM ? ? ? ? 16431 5
3 "potassium chloride" "natural abundance" ? ? ? ? ? ? 50 ? ? mM ? ? ? ? 16431 5
4 "potassium phosphate" "natural abundance" ? ? ? ? ? ? 25 ? ? mM ? ? ? ? 16431 5
5 "Pf1 phage" "natural abundance" ? ? ? ? ? ? 16 ? ? mg/mL ? ? ? ? 16431 5
6 D2O "natural abundance" ? ? ? ? ? ? 100 ? ? % ? ? ? ? 16431 5
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 16431
_Sample_condition_list.ID 1
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
temperature 298 ? K 16431 1
pH 6.2 ? pH 16431 1
pressure ambient ? atm 16431 1
"ionic strength" 75 ? mM 16431 1
stop_
save_
save_sample_conditions_2
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_2
_Sample_condition_list.Entry_ID 16431
_Sample_condition_list.ID 2
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
temperature 283 ? K 16431 2
pH 6.2 ? pH 16431 2
pressure ambient ? atm 16431 2
"ionic strength" 75 ? mM 16431 2
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Software.Sf_category software
_Software.Sf_framecode TOPSPIN
_Software.Entry_ID 16431
_Software.ID 1
_Software.Name TOPSPIN
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Bruker Biospin" ? ? 16431 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 16431 1
processing 16431 1
"data analysis" 16431 1
stop_
save_
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 16431
_Software.ID 2
_Software.Name SPARKY
_Software.Version 3.114
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard ? ? 16431 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"chemical shift assignment" 16431 2
"data analysis" 16431 2
"peak picking" 16431 2
stop_
save_
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 16431
_Software.ID 3
_Software.Name CNS
_Software.Version 1.1
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Brunger, Adams, Clore, Gros, Nilges and Read" ? ? 16431 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
"structure solution" 16431 3
stop_
save_
save_ARIA
_Software.Sf_category software
_Software.Sf_framecode ARIA
_Software.Entry_ID 16431
_Software.ID 4
_Software.Name ARIA
_Software.Version 1.2
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Linge, O'Donoghue and Nilges" ? ? 16431 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 16431 4
stop_
save_
save_HADDOCK
_Software.Sf_category software
_Software.Sf_framecode HADDOCK
_Software.Entry_ID 16431
_Software.ID 5
_Software.Name HADDOCK
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Dominguez, Boelens and Bonvin" ? ? 16431 5
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 16431 5
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 16431
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Field_strength 900
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 16431
_NMR_spectrometer.ID 2
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Field_strength 800
save_
save_spectrometer_3
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_3
_NMR_spectrometer.Entry_ID 16431
_NMR_spectrometer.ID 3
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Field_strength 700
save_
save_spectrometer_4
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_4
_NMR_spectrometer.Entry_ID 16431
_NMR_spectrometer.ID 4
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_5
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_5
_NMR_spectrometer.Entry_ID 16431
_NMR_spectrometer.ID 5
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_6
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_6
_NMR_spectrometer.Entry_ID 16431
_NMR_spectrometer.ID 6
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Field_strength 400
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID 16431
_Experiment_list.ID 1
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_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.Entry_ID
_Experiment.Experiment_list_ID
1 "2D 1H-15N HSQC" no ? ? 1 $sample_1 isotropic ? ? 2 $sample_conditions_2 ? ? ? ? ? ? ? ? ? 16431 1
2 "2D 1H-13C HSQC" no ? ? 2 $sample_2 isotropic ? ? 1 $sample_conditions_1 ? ? ? ? ? ? ? ? ? 16431 1
3 "2D 1H-1H TOCSY" no ? ? 3 $sample_3 isotropic ? ? 1 $sample_conditions_1 ? ? ? ? ? ? ? ? ? 16431 1
4 "2D 1H-1H NOESY" no ? ? 3 $sample_3 isotropic ? ? 1 $sample_conditions_1 ? ? ? ? ? ? ? ? ? 16431 1
5 "2D 1H-1H NOESY" no ? ? 4 $sample_4 isotropic ? ? 1 $sample_conditions_1 ? ? ? ? ? ? ? ? ? 16431 1
6 "3D HCCH-TOCSY" no ? ? 2 $sample_2 isotropic ? ? 1 $sample_conditions_1 ? ? ? ? ? ? ? ? ? 16431 1
7 "3D HCCH-COSY" no ? ? 2 $sample_2 isotropic ? ? 1 $sample_conditions_1 ? ? ? ? ? ? ? ? ? 16431 1
8 "3D 1H-15N NOESY" no ? ? 1 $sample_1 isotropic ? ? 2 $sample_conditions_2 ? ? ? ? ? ? ? ? ? 16431 1
9 "3D 1H-13C NOESY" no ? ? 2 $sample_2 isotropic ? ? 1 $sample_conditions_1 ? ? ? ? ? ? ? ? ? 16431 1
10 "2D H(C)N" no ? ? 2 $sample_2 isotropic ? ? 1 $sample_conditions_1 ? ? ? ? ? ? ? ? ? 16431 1
11 "2D 1H-15N HSQC (2J)" no ? ? 2 $sample_2 isotropic ? ? 1 $sample_conditions_1 ? ? ? ? ? ? ? ? ? 16431 1
12 "2D 1H-13C HSQC" no ? ? 2 $sample_2 anisotropic ? ? 1 $sample_conditions_1 ? ? ? ? ? ? ? ? ? 16431 1
13 "2D HNN-COSY" no ? ? 1 $sample_1 isotropic ? ? 2 $sample_conditions_2 ? ? ? ? ? ? ? ? ? 16431 1
14 "2D H5NN-COSY" no ? ? 2 $sample_2 isotropic ? ? 1 $sample_conditions_1 ? ? ? ? ? ? ? ? ? 16431 1
15 "3D forward-directed HCC-TOCSY-CCH E.COSY" no ? ? 2 $sample_2 isotropic ? ? 1 $sample_conditions_1 ? ? ? ? ? ? ? ? ? 16431 1
16 "2D 1H-15N CPMG-NOESY" no ? ? 1 $sample_1 isotropic ? ? 2 $sample_conditions_2 ? ? ? ? ? ? ? ? ? 16431 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 16431
_Chem_shift_reference.ID 1
_Chem_shift_reference.Proton_shifts_flag yes
_Chem_shift_reference.Carbon_shifts_flag yes
_Chem_shift_reference.Nitrogen_shifts_flag yes
_Chem_shift_reference.Phosphorus_shifts_flag no
_Chem_shift_reference.Other_shifts_flag no
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.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 TSP "methyl protons" ? ? ? ? ppm 0.00 external direct 1.000000000 16431 1
C 13 TSP "methyl protons" ? ? ? ? ppm 0.00 ? indirect 0.251449530 16431 1
N 15 TSP "methyl protons" ? ? ? ? ppm 0.00 ? indirect 0.101329118 16431 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 16431
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Data_file_name tar-lig_298_NMRStar.txt
_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
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 "2D 1H-15N HSQC" ? ? ? 16431 1
2 "2D 1H-13C HSQC" ? ? ? 16431 1
6 "3D HCCH-TOCSY" ? ? ? 16431 1
7 "3D HCCH-COSY" ? ? ? 16431 1
8 "3D 1H-15N NOESY" ? ? ? 16431 1
9 "3D 1H-13C NOESY" ? ? ? 16431 1
10 "2D H(C)N" ? ? ? 16431 1
11 "2D 1H-15N HSQC (2J)" ? ? ? 16431 1
13 "2D HNN-COSY" ? ? ? 16431 1
14 "2D H5NN-COSY" ? ? ? 16431 1
16 "2D 1H-15N CPMG-NOESY" ? ? ? 16431 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 $SPARKY ? ? 16431 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_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 H2' H 1 4.86 0.00 . . . . . 16 G H2' . 16431 1
2 . 1 1 1 1 G C2' C 13 75.44 0.00 . . . . . 16 G C2' . 16431 1
3 . 1 1 2 2 G H1 H 1 11.69 0.00 . 1 . . . 17 G H1 . 16431 1
4 . 1 1 2 2 G H1' H 1 5.97 0.00 . . . . . 17 G H1' . 16431 1
5 . 1 1 2 2 G H3' H 1 4.60 0.01 . . . . . 17 G H3' . 16431 1
6 . 1 1 2 2 G H4' H 1 4.58 0.01 . . . . . 17 G H4' . 16431 1
7 . 1 1 2 2 G H5' H 1 4.46 0.00 . . . . . 17 G H5' . 16431 1
8 . 1 1 2 2 G H5'' H 1 4.25 0.00 . . . . . 17 G H5'' . 16431 1
9 . 1 1 2 2 G H8 H 1 7.61 0.01 . 1 . . . 17 G H8 . 16431 1
10 . 1 1 2 2 G H21 H 1 6.29 0.00 . . . . . 17 G H21 . 16431 1
11 . 1 1 2 2 G H22 H 1 4.71 0.01 . . . . . 17 G H22 . 16431 1
12 . 1 1 2 2 G C1' C 13 93.15 0.10 . . . . . 17 G C1' . 16431 1
13 . 1 1 2 2 G C2' C 13 75.43 0.05 . . . . . 17 G C2' . 16431 1
14 . 1 1 2 2 G C3' C 13 72.46 0.10 . . . . . 17 G C3' . 16431 1
15 . 1 1 2 2 G C4' C 13 82.26 0.09 . . . . . 17 G C4' . 16431 1
16 . 1 1 2 2 G C8 C 13 137.17 0.01 . 1 . . . 17 G C8 . 16431 1
17 . 1 1 2 2 G N1 N 15 146.86 0.00 . 1 . . . 17 G N1 . 16431 1
18 . 1 1 2 2 G N2 N 15 74.39 0.00 . 1 . . . 17 G N2 . 16431 1
19 . 1 1 2 2 G N7 N 15 236.01 0.00 . 1 . . . 17 G N7 . 16431 1
20 . 1 1 2 2 G N9 N 15 171.79 0.03 . 1 . . . 17 G N9 . 16431 1
21 . 1 1 3 3 C H1' H 1 5.56 0.00 . . . . . 18 C H1' . 16431 1
22 . 1 1 3 3 C H2' H 1 4.30 0.00 . . . . . 18 C H2' . 16431 1
23 . 1 1 3 3 C H3' H 1 4.55 0.00 . . . . . 18 C H3' . 16431 1
24 . 1 1 3 3 C H5 H 1 5.51 0.01 . 1 . . . 18 C H5 . 16431 1
25 . 1 1 3 3 C H5' H 1 4.59 0.00 . . . . . 18 C H5' . 16431 1
26 . 1 1 3 3 C H5'' H 1 4.15 0.01 . . . . . 18 C H5'' . 16431 1
27 . 1 1 3 3 C H6 H 1 7.81 0.00 . 1 . . . 18 C H6 . 16431 1
28 . 1 1 3 3 C H41 H 1 6.95 0.00 . 2 . . . 18 C H41 . 16431 1
29 . 1 1 3 3 C H42 H 1 8.45 0.00 . 2 . . . 18 C H42 . 16431 1
30 . 1 1 3 3 C C1' C 13 93.81 0.05 . . . . . 18 C C1' . 16431 1
31 . 1 1 3 3 C C2' C 13 75.71 0.05 . . . . . 18 C C2' . 16431 1
32 . 1 1 3 3 C C3' C 13 71.91 0.13 . . . . . 18 C C3' . 16431 1
33 . 1 1 3 3 C C5 C 13 97.49 0.08 . 1 . . . 18 C C5 . 16431 1
34 . 1 1 3 3 C C5' C 13 64.11 0.02 . . . . . 18 C C5' . 16431 1
35 . 1 1 3 3 C C6 C 13 140.69 0.09 . 1 . . . 18 C C6 . 16431 1
36 . 1 1 3 3 C N1 N 15 153.10 0.00 . 1 . . . 18 C N1 . 16431 1
37 . 1 1 3 3 C N4 N 15 101.20 0.00 . 1 . . . 18 C N4 . 16431 1
38 . 1 1 4 4 C H1' H 1 5.52 0.01 . . . . . 19 C H1' . 16431 1
39 . 1 1 4 4 C H2' H 1 4.59 0.00 . . . . . 19 C H2' . 16431 1
40 . 1 1 4 4 C H3' H 1 4.62 0.00 . . . . . 19 C H3' . 16431 1
41 . 1 1 4 4 C H5 H 1 5.52 0.00 . 1 . . . 19 C H5 . 16431 1
42 . 1 1 4 4 C H5' H 1 4.58 0.00 . . . . . 19 C H5' . 16431 1
43 . 1 1 4 4 C H5'' H 1 4.15 0.01 . . . . . 19 C H5'' . 16431 1
44 . 1 1 4 4 C H6 H 1 7.83 0.01 . 1 . . . 19 C H6 . 16431 1
45 . 1 1 4 4 C H41 H 1 6.88 0.00 . 2 . . . 19 C H41 . 16431 1
46 . 1 1 4 4 C H42 H 1 8.38 0.00 . 2 . . . 19 C H42 . 16431 1
47 . 1 1 4 4 C C1' C 13 93.80 0.07 . . . . . 19 C C1' . 16431 1
48 . 1 1 4 4 C C2' C 13 75.29 0.05 . . . . . 19 C C2' . 16431 1
49 . 1 1 4 4 C C3' C 13 72.14 0.16 . . . . . 19 C C3' . 16431 1
50 . 1 1 4 4 C C5 C 13 97.95 0.07 . 1 . . . 19 C C5 . 16431 1
51 . 1 1 4 4 C C5' C 13 64.48 0.00 . . . . . 19 C C5' . 16431 1
52 . 1 1 4 4 C C6 C 13 141.10 0.16 . 1 . . . 19 C C6 . 16431 1
53 . 1 1 4 4 C N1 N 15 152.05 0.00 . 1 . . . 19 C N1 . 16431 1
54 . 1 1 4 4 C N4 N 15 99.52 0.00 . 1 . . . 19 C N4 . 16431 1
55 . 1 1 5 5 A H1' H 1 5.94 0.00 . . . . . 20 A H1' . 16431 1
56 . 1 1 5 5 A H2 H 1 6.94 0.00 . 1 . . . 20 A H2 . 16431 1
57 . 1 1 5 5 A H2' H 1 4.70 0.00 . . . . . 20 A H2' . 16431 1
58 . 1 1 5 5 A H3' H 1 4.74 0.01 . . . . . 20 A H3' . 16431 1
59 . 1 1 5 5 A H4' H 1 4.55 0.01 . . . . . 20 A H4' . 16431 1
60 . 1 1 5 5 A H5' H 1 4.19 0.01 . . . . . 20 A H5' . 16431 1
61 . 1 1 5 5 A H5'' H 1 4.60 0.00 . . . . . 20 A H5'' . 16431 1
62 . 1 1 5 5 A H8 H 1 8.00 0.01 . 1 . . . 20 A H8 . 16431 1
63 . 1 1 5 5 A C1' C 13 92.81 0.10 . . . . . 20 A C1' . 16431 1
64 . 1 1 5 5 A C2 C 13 152.47 0.02 . 1 . . . 20 A C2 . 16431 1
65 . 1 1 5 5 A C2' C 13 75.75 0.06 . . . . . 20 A C2' . 16431 1
66 . 1 1 5 5 A C3' C 13 72.79 0.11 . . . . . 20 A C3' . 16431 1
67 . 1 1 5 5 A C4' C 13 81.84 0.22 . . . . . 20 A C4' . 16431 1
68 . 1 1 5 5 A C5' C 13 65.10 0.02 . . . . . 20 A C5' . 16431 1
69 . 1 1 5 5 A C8 C 13 139.28 0.04 . 1 . . . 20 A C8 . 16431 1
70 . 1 1 5 5 A N9 N 15 172.08 0.01 . 1 . . . 20 A N9 . 16431 1
71 . 1 1 6 6 G H1 H 1 12.61 0.00 . 1 . . . 21 G H1 . 16431 1
72 . 1 1 6 6 G H1' H 1 5.55 0.00 . . . . . 21 G H1' . 16431 1
73 . 1 1 6 6 G H2' H 1 4.44 0.01 . . . . . 21 G H2' . 16431 1
74 . 1 1 6 6 G H3' H 1 4.49 0.01 . . . . . 21 G H3' . 16431 1
75 . 1 1 6 6 G H4' H 1 4.49 0.01 . . . . . 21 G H4' . 16431 1
76 . 1 1 6 6 G H5' H 1 4.09 0.00 . . . . . 21 G H5' . 16431 1
77 . 1 1 6 6 G H5'' H 1 4.49 0.00 . . . . . 21 G H5'' . 16431 1
78 . 1 1 6 6 G H8 H 1 7.11 0.01 . 1 . . . 21 G H8 . 16431 1
79 . 1 1 6 6 G C1' C 13 92.53 0.09 . . . . . 21 G C1' . 16431 1
80 . 1 1 6 6 G C2' C 13 75.30 0.06 . . . . . 21 G C2' . 16431 1
81 . 1 1 6 6 G C3' C 13 72.64 0.14 . . . . . 21 G C3' . 16431 1
82 . 1 1 6 6 G C5' C 13 65.62 0.09 . . . . . 21 G C5' . 16431 1
83 . 1 1 6 6 G C8 C 13 135.68 0.01 . 1 . . . 21 G C8 . 16431 1
84 . 1 1 6 6 G N1 N 15 148.06 0.00 . 1 . . . 21 G N1 . 16431 1
85 . 1 1 6 6 G N9 N 15 170.42 0.00 . 1 . . . 21 G N9 . 16431 1
86 . 1 1 7 7 A H1' H 1 5.98 0.00 . . . . . 22 A H1' . 16431 1
87 . 1 1 7 7 A H2 H 1 7.20 0.01 . 1 . . . 22 A H2 . 16431 1
88 . 1 1 7 7 A H2' H 1 4.35 0.00 . . . . . 22 A H2' . 16431 1
89 . 1 1 7 7 A H3' H 1 4.65 0.00 . . . . . 22 A H3' . 16431 1
90 . 1 1 7 7 A H4' H 1 4.48 0.01 . . . . . 22 A H4' . 16431 1
91 . 1 1 7 7 A H5' H 1 4.14 0.01 . . . . . 22 A H5' . 16431 1
92 . 1 1 7 7 A H5'' H 1 4.62 0.01 . . . . . 22 A H5'' . 16431 1
93 . 1 1 7 7 A H8 H 1 7.79 0.00 . 1 . . . 22 A H8 . 16431 1
94 . 1 1 7 7 A C1' C 13 92.64 0.10 . . . . . 22 A C1' . 16431 1
95 . 1 1 7 7 A C2 C 13 154.04 0.03 . 1 . . . 22 A C2 . 16431 1
96 . 1 1 7 7 A C2' C 13 75.67 0.06 . . . . . 22 A C2' . 16431 1
97 . 1 1 7 7 A C3' C 13 72.81 0.10 . . . . . 22 A C3' . 16431 1
98 . 1 1 7 7 A C5' C 13 64.40 0.06 . . . . . 22 A C5' . 16431 1
99 . 1 1 7 7 A C8 C 13 139.16 0.02 . 1 . . . 22 A C8 . 16431 1
100 . 1 1 7 7 A N1 N 15 224.91 0.00 . 1 . . . 22 A N1 . 16431 1
101 . 1 1 7 7 A N3 N 15 215.09 0.00 . 1 . . . 22 A N3 . 16431 1
102 . 1 1 7 7 A N9 N 15 171.99 0.01 . 1 . . . 22 A N9 . 16431 1
103 . 1 1 8 8 U H1' H 1 5.90 0.00 . . . . . 23 U H1' . 16431 1
104 . 1 1 8 8 U H2' H 1 4.51 0.00 . . . . . 23 U H2' . 16431 1
105 . 1 1 8 8 U H3' H 1 4.82 0.00 . . . . . 23 U H3' . 16431 1
106 . 1 1 8 8 U H4' H 1 4.51 0.00 . . . . . 23 U H4' . 16431 1
107 . 1 1 8 8 U H5 H 1 5.57 0.00 . 1 . . . 23 U H5 . 16431 1
108 . 1 1 8 8 U H5' H 1 4.29 0.01 . 1 . . . 23 U H5' . 16431 1
109 . 1 1 8 8 U H6 H 1 7.72 0.01 . 1 . . . 23 U H6 . 16431 1
110 . 1 1 8 8 U C1' C 13 89.26 0.10 . . . . . 23 U C1' . 16431 1
111 . 1 1 8 8 U C2' C 13 73.61 0.12 . . . . . 23 U C2' . 16431 1
112 . 1 1 8 8 U C3' C 13 77.16 0.11 . . . . . 23 U C3' . 16431 1
113 . 1 1 8 8 U C4' C 13 85.35 0.10 . . . . . 23 U C4' . 16431 1
114 . 1 1 8 8 U C5 C 13 103.80 0.07 . 1 . . . 23 U C5 . 16431 1
115 . 1 1 8 8 U C5' C 13 67.74 0.07 . . . . . 23 U C5' . 16431 1
116 . 1 1 8 8 U C6 C 13 144.29 0.07 . 1 . . . 23 U C6 . 16431 1
117 . 1 1 8 8 U N1 N 15 144.05 0.00 . 1 . . . 23 U N1 . 16431 1
118 . 1 1 9 9 U H1' H 1 6.05 0.00 . . . . . 24 U H1' . 16431 1
119 . 1 1 9 9 U H2' H 1 4.51 0.00 . . . . . 24 U H2' . 16431 1
120 . 1 1 9 9 U H3' H 1 4.70 0.00 . . . . . 24 U H3' . 16431 1
121 . 1 1 9 9 U H4' H 1 4.57 0.01 . . . . . 24 U H4' . 16431 1
122 . 1 1 9 9 U H5 H 1 6.00 0.00 . 1 . . . 24 U H5 . 16431 1
123 . 1 1 9 9 U H5' H 1 4.28 0.00 . . . . . 24 U H5' . 16431 1
124 . 1 1 9 9 U H5'' H 1 4.30 0.01 . . . . . 24 U H5'' . 16431 1
125 . 1 1 9 9 U H6 H 1 7.92 0.01 . 1 . . . 24 U H6 . 16431 1
126 . 1 1 9 9 U C1' C 13 91.11 0.10 . . . . . 24 U C1' . 16431 1
127 . 1 1 9 9 U C2' C 13 75.60 0.08 . . . . . 24 U C2' . 16431 1
128 . 1 1 9 9 U C3' C 13 75.74 0.07 . . . . . 24 U C3' . 16431 1
129 . 1 1 9 9 U C4' C 13 84.92 0.09 . . . . . 24 U C4' . 16431 1
130 . 1 1 9 9 U C5 C 13 105.48 0.05 . 1 . . . 24 U C5 . 16431 1
131 . 1 1 9 9 U C5' C 13 67.39 0.11 . . . . . 24 U C5' . 16431 1
132 . 1 1 9 9 U C6 C 13 144.39 0.09 . 1 . . . 24 U C6 . 16431 1
133 . 1 1 9 9 U N1 N 15 145.64 0.02 . 1 . . . 24 U N1 . 16431 1
134 . 1 1 10 10 G H1 H 1 12.56 0.00 . 1 . . . 25 G H1 . 16431 1
135 . 1 1 10 10 G H1' H 1 5.91 0.00 . . . . . 25 G H1' . 16431 1
136 . 1 1 10 10 G H2' H 1 4.97 0.00 . . . . . 25 G H2' . 16431 1
137 . 1 1 10 10 G H3' H 1 4.96 0.01 . . . . . 25 G H3' . 16431 1
138 . 1 1 10 10 G H4' H 1 4.74 0.00 . . . . . 25 G H4' . 16431 1
139 . 1 1 10 10 G H5' H 1 4.53 0.00 . . . . . 25 G H5' . 16431 1
140 . 1 1 10 10 G H5'' H 1 4.31 0.00 . . . . . 25 G H5'' . 16431 1
141 . 1 1 10 10 G H8 H 1 7.77 0.01 . 1 . . . 25 G H8 . 16431 1
142 . 1 1 10 10 G H21 H 1 5.88 0.00 . 2 . . . 25 G H21 . 16431 1
143 . 1 1 10 10 G H22 H 1 8.10 0.00 . 2 . . . 25 G H22 . 16431 1
144 . 1 1 10 10 G C1' C 13 94.43 0.07 . . . . . 25 G C1' . 16431 1
145 . 1 1 10 10 G C2' C 13 75.48 0.08 . . . . . 25 G C2' . 16431 1
146 . 1 1 10 10 G C3' C 13 74.95 0.09 . . . . . 25 G C3' . 16431 1
147 . 1 1 10 10 G C4' C 13 83.96 0.08 . . . . . 25 G C4' . 16431 1
148 . 1 1 10 10 G C5' C 13 70.16 0.08 . . . . . 25 G C5' . 16431 1
149 . 1 1 10 10 G C8 C 13 138.42 0.03 . 1 . . . 25 G C8 . 16431 1
150 . 1 1 10 10 G N1 N 15 148.53 0.00 . 1 . . . 25 G N1 . 16431 1
151 . 1 1 10 10 G N2 N 15 75.45 0.00 . 1 . . . 25 G N2 . 16431 1
152 . 1 1 10 10 G N7 N 15 231.47 0.00 . 1 . . . 25 G N7 . 16431 1
153 . 1 1 10 10 G N9 N 15 170.23 0.09 . 1 . . . 25 G N9 . 16431 1
154 . 1 1 11 11 A H1' H 1 6.07 0.00 . . . . . 26 A H1' . 16431 1
155 . 1 1 11 11 A H2 H 1 7.49 0.01 . 1 . . . 26 A H2 . 16431 1
156 . 1 1 11 11 A H2' H 1 4.76 0.00 . . . . . 26 A H2' . 16431 1
157 . 1 1 11 11 A H3' H 1 4.76 0.00 . . . . . 26 A H3' . 16431 1
158 . 1 1 11 11 A H4' H 1 4.63 0.00 . . . . . 26 A H4' . 16431 1
159 . 1 1 11 11 A H5' H 1 4.68 0.01 . . . . . 26 A H5' . 16431 1
160 . 1 1 11 11 A H5'' H 1 4.22 0.00 . . . . . 26 A H5'' . 16431 1
161 . 1 1 11 11 A H8 H 1 7.82 0.01 . 1 . . . 26 A H8 . 16431 1
162 . 1 1 11 11 A H61 H 1 8.03 0.01 . . . . . 26 A H61 . 16431 1
163 . 1 1 11 11 A H62 H 1 8.03 0.01 . . . . . 26 A H62 . 16431 1
164 . 1 1 11 11 A C1' C 13 93.06 0.09 . . . . . 26 A C1' . 16431 1
165 . 1 1 11 11 A C2 C 13 153.62 0.05 . 1 . . . 26 A C2 . 16431 1
166 . 1 1 11 11 A C2' C 13 75.72 0.06 . . . . . 26 A C2' . 16431 1
167 . 1 1 11 11 A C3' C 13 73.47 0.14 . . . . . 26 A C3' . 16431 1
168 . 1 1 11 11 A C4' C 13 82.30 0.11 . . . . . 26 A C4' . 16431 1
169 . 1 1 11 11 A C5' C 13 65.37 0.09 . . . . . 26 A C5' . 16431 1
170 . 1 1 11 11 A C8 C 13 139.78 0.03 . 1 . . . 26 A C8 . 16431 1
171 . 1 1 11 11 A N3 N 15 211.92 0.00 . 1 . . . 26 A N3 . 16431 1
172 . 1 1 11 11 A N6 N 15 86.66 0.00 . 1 . . . 26 A N6 . 16431 1
173 . 1 1 11 11 A N7 N 15 230.87 0.00 . 1 . . . 26 A N7 . 16431 1
174 . 1 1 11 11 A N9 N 15 170.59 0.03 . 1 . . . 26 A N9 . 16431 1
175 . 1 1 12 12 G H1 H 1 13.64 0.01 . 1 . . . 27 G H1 . 16431 1
176 . 1 1 12 12 G H1' H 1 5.90 0.01 . . . . . 27 G H1' . 16431 1
177 . 1 1 12 12 G H2' H 1 4.59 0.01 . . . . . 27 G H2' . 16431 1
178 . 1 1 12 12 G H3' H 1 4.56 0.01 . . . . . 27 G H3' . 16431 1
179 . 1 1 12 12 G H4' H 1 4.55 0.00 . . . . . 27 G H4' . 16431 1
180 . 1 1 12 12 G H5' H 1 4.19 0.00 . . . . . 27 G H5' . 16431 1
181 . 1 1 12 12 G H5'' H 1 4.60 0.00 . . . . . 27 G H5'' . 16431 1
182 . 1 1 12 12 G H8 H 1 7.59 0.00 . 1 . . . 27 G H8 . 16431 1
183 . 1 1 12 12 G C1' C 13 92.53 0.11 . . . . . 27 G C1' . 16431 1
184 . 1 1 12 12 G C2' C 13 75.63 0.06 . . . . . 27 G C2' . 16431 1
185 . 1 1 12 12 G C3' C 13 72.71 0.16 . . . . . 27 G C3' . 16431 1
186 . 1 1 12 12 G C4' C 13 81.91 0.20 . . . . . 27 G C4' . 16431 1
187 . 1 1 12 12 G C5' C 13 65.36 0.06 . . . . . 27 G C5' . 16431 1
188 . 1 1 12 12 G C8 C 13 136.12 0.02 . 1 . . . 27 G C8 . 16431 1
189 . 1 1 12 12 G N1 N 15 149.28 0.00 . 1 . . . 27 G N1 . 16431 1
190 . 1 1 12 12 G N9 N 15 171.45 0.00 . 1 . . . 27 G N9 . 16431 1
191 . 1 1 13 13 C H1' H 1 5.56 0.00 . . . . . 28 C H1' . 16431 1
192 . 1 1 13 13 C H2' H 1 4.49 0.01 . . . . . 28 C H2' . 16431 1
193 . 1 1 13 13 C H3' H 1 4.28 0.00 . . . . . 28 C H3' . 16431 1
194 . 1 1 13 13 C H4' H 1 4.49 0.00 . . . . . 28 C H4' . 16431 1
195 . 1 1 13 13 C H5 H 1 5.23 0.00 . 1 . . . 28 C H5 . 16431 1
196 . 1 1 13 13 C H5' H 1 4.54 0.00 . . . . . 28 C H5' . 16431 1
197 . 1 1 13 13 C H5'' H 1 4.09 0.00 . . . . . 28 C H5'' . 16431 1
198 . 1 1 13 13 C H6 H 1 7.47 0.00 . 1 . . . 28 C H6 . 16431 1
199 . 1 1 13 13 C H41 H 1 6.82 0.00 . 2 . . . 28 C H41 . 16431 1
200 . 1 1 13 13 C H42 H 1 8.54 0.00 . 2 . . . 28 C H42 . 16431 1
201 . 1 1 13 13 C C1' C 13 93.86 0.03 . . . . . 28 C C1' . 16431 1
202 . 1 1 13 13 C C2' C 13 75.49 0.09 . . . . . 28 C C2' . 16431 1
203 . 1 1 13 13 C C3' C 13 72.03 0.12 . . . . . 28 C C3' . 16431 1
204 . 1 1 13 13 C C5 C 13 97.52 0.14 . 1 . . . 28 C C5 . 16431 1
205 . 1 1 13 13 C C5' C 13 64.66 0.06 . . . . . 28 C C5' . 16431 1
206 . 1 1 13 13 C C6 C 13 140.44 0.10 . 1 . . . 28 C C6 . 16431 1
207 . 1 1 13 13 C N1 N 15 152.52 0.00 . 1 . . . 28 C N1 . 16431 1
208 . 1 1 13 13 C N4 N 15 100.28 0.00 . 1 . . . 28 C N4 . 16431 1
209 . 1 1 14 14 U H1' H 1 5.72 0.00 . . . . . 29 U H1' . 16431 1
210 . 1 1 14 14 U H2' H 1 3.83 0.00 . . . . . 29 U H2' . 16431 1
211 . 1 1 14 14 U H3' H 1 4.57 0.00 . . . . . 29 U H3' . 16431 1
212 . 1 1 14 14 U H4' H 1 4.42 0.01 . . . . . 29 U H4' . 16431 1
213 . 1 1 14 14 U H5 H 1 5.73 0.00 . 1 . . . 29 U H5 . 16431 1
214 . 1 1 14 14 U H5' H 1 4.13 0.01 . . . . . 29 U H5' . 16431 1
215 . 1 1 14 14 U H5'' H 1 4.53 0.01 . . . . . 29 U H5'' . 16431 1
216 . 1 1 14 14 U H6 H 1 7.82 0.00 . 1 . . . 29 U H6 . 16431 1
217 . 1 1 14 14 U C1' C 13 94.53 0.10 . . . . . 29 U C1' . 16431 1
218 . 1 1 14 14 U C2' C 13 76.00 0.07 . . . . . 29 U C2' . 16431 1
219 . 1 1 14 14 U C3' C 13 73.28 0.11 . . . . . 29 U C3' . 16431 1
220 . 1 1 14 14 U C4' C 13 82.58 0.10 . . . . . 29 U C4' . 16431 1
221 . 1 1 14 14 U C5 C 13 105.13 0.06 . 1 . . . 29 U C5 . 16431 1
222 . 1 1 14 14 U C5' C 13 64.07 0.03 . . . . . 29 U C5' . 16431 1
223 . 1 1 14 14 U C6 C 13 141.02 0.16 . 1 . . . 29 U C6 . 16431 1
224 . 1 1 14 14 U N1 N 15 148.22 0.02 . 1 . . . 29 U N1 . 16431 1
225 . 1 1 15 15 U H1' H 1 6.14 0.00 . . . . . 30 U H1' . 16431 1
226 . 1 1 15 15 U H2' H 1 4.70 0.00 . . . . . 30 U H2' . 16431 1
227 . 1 1 15 15 U H3' H 1 4.07 0.00 . . . . . 30 U H3' . 16431 1
228 . 1 1 15 15 U H4' H 1 4.52 0.00 . . . . . 30 U H4' . 16431 1
229 . 1 1 15 15 U H5 H 1 5.91 0.00 . 1 . . . 30 U H5 . 16431 1
230 . 1 1 15 15 U H5' H 1 4.28 0.00 . . . . . 30 U H5' . 16431 1
231 . 1 1 15 15 U H5'' H 1 4.08 0.00 . . . . . 30 U H5'' . 16431 1
232 . 1 1 15 15 U H6 H 1 8.06 0.00 . 1 . . . 30 U H6 . 16431 1
233 . 1 1 15 15 U C1' C 13 89.26 0.11 . . . . . 30 U C1' . 16431 1
234 . 1 1 15 15 U C2' C 13 74.62 0.12 . . . . . 30 U C2' . 16431 1
235 . 1 1 15 15 U C3' C 13 77.83 0.09 . . . . . 30 U C3' . 16431 1
236 . 1 1 15 15 U C4' C 13 87.03 0.08 . . . . . 30 U C4' . 16431 1
237 . 1 1 15 15 U C5 C 13 105.49 0.08 . 1 . . . 30 U C5 . 16431 1
238 . 1 1 15 15 U C5' C 13 67.89 0.12 . . . . . 30 U C5' . 16431 1
239 . 1 1 15 15 U C6 C 13 144.94 0.13 . 1 . . . 30 U C6 . 16431 1
240 . 1 1 15 15 U N1 N 15 145.07 0.00 . 1 . . . 30 U N1 . 16431 1
241 . 1 1 16 16 C H1' H 1 5.99 0.00 . . . . . 31 C H1' . 16431 1
242 . 1 1 16 16 C H2' H 1 4.14 0.00 . . . . . 31 C H2' . 16431 1
243 . 1 1 16 16 C H3' H 1 4.53 0.00 . . . . . 31 C H3' . 16431 1
244 . 1 1 16 16 C H4' H 1 3.84 0.04 . . . . . 31 C H4' . 16431 1
245 . 1 1 16 16 C H5 H 1 6.16 0.00 . 1 . . . 31 C H5 . 16431 1
246 . 1 1 16 16 C H5' H 1 3.65 0.00 . . . . . 31 C H5' . 16431 1
247 . 1 1 16 16 C H5'' H 1 2.77 0.00 . . . . . 31 C H5'' . 16431 1
248 . 1 1 16 16 C H6 H 1 7.73 0.00 . 1 . . . 31 C H6 . 16431 1
249 . 1 1 16 16 C H41 H 1 6.30 0.00 . 2 . . . 31 C H41 . 16431 1
250 . 1 1 16 16 C H42 H 1 7.21 0.00 . 2 . . . 31 C H42 . 16431 1
251 . 1 1 16 16 C C1' C 13 89.18 0.09 . . . . . 31 C C1' . 16431 1
252 . 1 1 16 16 C C2' C 13 77.61 0.11 . . . . . 31 C C2' . 16431 1
253 . 1 1 16 16 C C3' C 13 80.34 0.09 . . . . . 31 C C3' . 16431 1
254 . 1 1 16 16 C C4' C 13 84.57 0.07 . . . . . 31 C C4' . 16431 1
255 . 1 1 16 16 C C5 C 13 98.61 0.11 . 1 . . . 31 C C5 . 16431 1
256 . 1 1 16 16 C C5' C 13 67.43 0.07 . . . . . 31 C C5' . 16431 1
257 . 1 1 16 16 C C6 C 13 142.83 0.12 . 1 . . . 31 C C6 . 16431 1
258 . 1 1 16 16 C N1 N 15 151.95 0.00 . 1 . . . 31 C N1 . 16431 1
259 . 1 1 16 16 C N4 N 15 95.03 0.00 . 1 . . . 31 C N4 . 16431 1
260 . 1 1 17 17 G H1 H 1 9.94 0.00 . 1 . . . 32 G H1 . 16431 1
261 . 1 1 17 17 G H1' H 1 6.00 0.00 . . . . . 32 G H1' . 16431 1
262 . 1 1 17 17 G H2' H 1 4.85 0.00 . . . . . 32 G H2' . 16431 1
263 . 1 1 17 17 G H3' H 1 5.66 0.00 . . . . . 32 G H3' . 16431 1
264 . 1 1 17 17 G H4' H 1 4.45 0.00 . . . . . 32 G H4' . 16431 1
265 . 1 1 17 17 G H5' H 1 4.22 0.00 . . . . . 32 G H5' . 16431 1
266 . 1 1 17 17 G H5'' H 1 4.44 0.00 . . . . . 32 G H5'' . 16431 1
267 . 1 1 17 17 G H8 H 1 7.90 0.01 . 1 . . . 32 G H8 . 16431 1
268 . 1 1 17 17 G C1' C 13 94.52 0.10 . . . . . 32 G C1' . 16431 1
269 . 1 1 17 17 G C2' C 13 77.32 0.06 . . . . . 32 G C2' . 16431 1
270 . 1 1 17 17 G C3' C 13 75.94 0.13 . . . . . 32 G C3' . 16431 1
271 . 1 1 17 17 G C4' C 13 83.29 0.10 . . . . . 32 G C4' . 16431 1
272 . 1 1 17 17 G C5' C 13 69.09 0.07 . . . . . 32 G C5' . 16431 1
273 . 1 1 17 17 G C8 C 13 142.94 0.03 . 1 . . . 32 G C8 . 16431 1
274 . 1 1 17 17 G N1 N 15 144.70 0.00 . 1 . . . 32 G N1 . 16431 1
275 . 1 1 17 17 G N7 N 15 233.54 0.00 . 1 . . . 32 G N7 . 16431 1
276 . 1 1 17 17 G N9 N 15 172.81 0.08 . 1 . . . 32 G N9 . 16431 1
277 . 1 1 18 18 G H1 H 1 13.45 0.00 . 1 . . . 33 G H1 . 16431 1
278 . 1 1 18 18 G H1' H 1 4.48 0.01 . . . . . 33 G H1' . 16431 1
279 . 1 1 18 18 G H2' H 1 4.48 0.01 . . . . . 33 G H2' . 16431 1
280 . 1 1 18 18 G H3' H 1 4.30 0.01 . . . . . 33 G H3' . 16431 1
281 . 1 1 18 18 G H4' H 1 4.43 0.00 . . . . . 33 G H4' . 16431 1
282 . 1 1 18 18 G H5' H 1 4.29 0.00 . . . . . 33 G H5' . 16431 1
283 . 1 1 18 18 G H5'' H 1 4.52 0.00 . . . . . 33 G H5'' . 16431 1
284 . 1 1 18 18 G H8 H 1 8.33 0.00 . 1 . . . 33 G H8 . 16431 1
285 . 1 1 18 18 G C1' C 13 93.33 0.03 . . . . . 33 G C1' . 16431 1
286 . 1 1 18 18 G C2' C 13 75.01 0.04 . . . . . 33 G C2' . 16431 1
287 . 1 1 18 18 G C3' C 13 74.68 0.06 . . . . . 33 G C3' . 16431 1
288 . 1 1 18 18 G C4' C 13 83.28 0.04 . . . . . 33 G C4' . 16431 1
289 . 1 1 18 18 G C5' C 13 69.86 0.10 . . . . . 33 G C5' . 16431 1
290 . 1 1 18 18 G C8 C 13 138.91 0.03 . 1 . . . 33 G C8 . 16431 1
291 . 1 1 18 18 G N1 N 15 149.72 0.00 . 1 . . . 33 G N1 . 16431 1
292 . 1 1 18 18 G N7 N 15 234.97 0.02 . 1 . . . 33 G N7 . 16431 1
293 . 1 1 18 18 G N9 N 15 171.50 0.04 . 1 . . . 33 G N9 . 16431 1
294 . 1 1 19 19 C H1' H 1 5.59 0.00 . . . . . 34 C H1' . 16431 1
295 . 1 1 19 19 C H2' H 1 4.51 0.00 . . . . . 34 C H2' . 16431 1
296 . 1 1 19 19 C H3' H 1 4.51 0.00 . . . . . 34 C H3' . 16431 1
297 . 1 1 19 19 C H4' H 1 4.44 0.00 . . . . . 34 C H4' . 16431 1
298 . 1 1 19 19 C H5 H 1 5.27 0.00 . 1 . . . 34 C H5 . 16431 1
299 . 1 1 19 19 C H5' H 1 4.09 0.01 . . . . . 34 C H5' . 16431 1
300 . 1 1 19 19 C H5'' H 1 4.56 0.01 . . . . . 34 C H5'' . 16431 1
301 . 1 1 19 19 C H6 H 1 7.84 0.01 . 1 . . . 34 C H6 . 16431 1
302 . 1 1 19 19 C H41 H 1 6.82 0.00 . 2 . . . 34 C H41 . 16431 1
303 . 1 1 19 19 C H42 H 1 8.92 0.00 . 2 . . . 34 C H42 . 16431 1
304 . 1 1 19 19 C C1' C 13 94.11 0.10 . . . . . 34 C C1' . 16431 1
305 . 1 1 19 19 C C2' C 13 75.40 0.06 . . . . . 34 C C2' . 16431 1
306 . 1 1 19 19 C C3' C 13 71.98 0.12 . . . . . 34 C C3' . 16431 1
307 . 1 1 19 19 C C4' C 13 81.97 0.14 . . . . . 34 C C4' . 16431 1
308 . 1 1 19 19 C C5 C 13 96.78 0.19 . 1 . . . 34 C C5 . 16431 1
309 . 1 1 19 19 C C5' C 13 64.15 0.06 . . . . . 34 C C5' . 16431 1
310 . 1 1 19 19 C C6 C 13 141.88 0.11 . 1 . . . 34 C C6 . 16431 1
311 . 1 1 19 19 C N1 N 15 153.13 0.00 . 1 . . . 34 C N1 . 16431 1
312 . 1 1 19 19 C N4 N 15 99.68 0.01 . 1 . . . 34 C N4 . 16431 1
313 . 1 1 20 20 U H1' H 1 5.71 0.00 . . . . . 35 U H1' . 16431 1
314 . 1 1 20 20 U H2' H 1 4.81 0.00 . . . . . 35 U H2' . 16431 1
315 . 1 1 20 20 U H3 H 1 14.26 0.00 . 1 . . . 35 U H3 . 16431 1
316 . 1 1 20 20 U H3' H 1 4.55 0.01 . . . . . 35 U H3' . 16431 1
317 . 1 1 20 20 U H4' H 1 4.47 0.00 . . . . . 35 U H4' . 16431 1
318 . 1 1 20 20 U H5 H 1 5.51 0.00 . 1 . . . 35 U H5 . 16431 1
319 . 1 1 20 20 U H5' H 1 4.15 0.01 . . . . . 35 U H5' . 16431 1
320 . 1 1 20 20 U H5'' H 1 4.61 0.01 . . . . . 35 U H5'' . 16431 1
321 . 1 1 20 20 U H6 H 1 7.96 0.01 . 1 . . . 35 U H6 . 16431 1
322 . 1 1 20 20 U C1' C 13 93.50 0.10 . . . . . 35 U C1' . 16431 1
323 . 1 1 20 20 U C2' C 13 75.65 0.08 . . . . . 35 U C2' . 16431 1
324 . 1 1 20 20 U C3' C 13 72.52 0.22 . . . . . 35 U C3' . 16431 1
325 . 1 1 20 20 U C4' C 13 81.95 0.15 . . . . . 35 U C4' . 16431 1
326 . 1 1 20 20 U C5 C 13 103.34 0.04 . 1 . . . 35 U C5 . 16431 1
327 . 1 1 20 20 U C5' C 13 64.40 0.12 . . . . . 35 U C5' . 16431 1
328 . 1 1 20 20 U C6 C 13 141.70 0.06 . 1 . . . 35 U C6 . 16431 1
329 . 1 1 20 20 U N1 N 15 148.35 0.02 . 1 . . . 35 U N1 . 16431 1
330 . 1 1 20 20 U N3 N 15 163.48 0.00 . 1 . . . 35 U N3 . 16431 1
331 . 1 1 21 21 C H1' H 1 5.34 0.00 . . . . . 36 C H1' . 16431 1
332 . 1 1 21 21 C H2' H 1 4.52 0.01 . . . . . 36 C H2' . 16431 1
333 . 1 1 21 21 C H3' H 1 4.10 0.01 . . . . . 36 C H3' . 16431 1
334 . 1 1 21 21 C H4' H 1 4.57 0.00 . . . . . 36 C H4' . 16431 1
335 . 1 1 21 21 C H5 H 1 5.65 0.00 . 1 . . . 36 C H5 . 16431 1
336 . 1 1 21 21 C H5' H 1 4.16 0.00 . . . . . 36 C H5' . 16431 1
337 . 1 1 21 21 C H5'' H 1 4.42 0.00 . . . . . 36 C H5'' . 16431 1
338 . 1 1 21 21 C H6 H 1 7.57 0.01 . 1 . . . 36 C H6 . 16431 1
339 . 1 1 21 21 C H41 H 1 7.13 0.00 . 2 . . . 36 C H41 . 16431 1
340 . 1 1 21 21 C H42 H 1 8.46 0.00 . 2 . . . 36 C H42 . 16431 1
341 . 1 1 21 21 C C1' C 13 95.26 0.08 . . . . . 36 C C1' . 16431 1
342 . 1 1 21 21 C C2' C 13 75.29 0.11 . . . . . 36 C C2' . 16431 1
343 . 1 1 21 21 C C3' C 13 73.57 0.09 . . . . . 36 C C3' . 16431 1
344 . 1 1 21 21 C C4' C 13 82.69 0.11 . . . . . 36 C C4' . 16431 1
345 . 1 1 21 21 C C5 C 13 98.91 0.05 . 1 . . . 36 C C5 . 16431 1
346 . 1 1 21 21 C C5' C 13 67.46 0.08 . . . . . 36 C C5' . 16431 1
347 . 1 1 21 21 C C6 C 13 141.10 0.12 . 1 . . . 36 C C6 . 16431 1
348 . 1 1 21 21 C N1 N 15 151.59 0.00 . 1 . . . 36 C N1 . 16431 1
349 . 1 1 21 21 C N4 N 15 98.37 0.00 . 1 . . . 36 C N4 . 16431 1
350 . 1 1 22 22 U H1' H 1 5.51 0.01 . . . . . 37 U H1' . 16431 1
351 . 1 1 22 22 U H2' H 1 4.38 0.00 . . . . . 37 U H2' . 16431 1
352 . 1 1 22 22 U H3 H 1 14.01 0.00 . 1 . . . 37 U H3 . 16431 1
353 . 1 1 22 22 U H3' H 1 4.55 0.01 . . . . . 37 U H3' . 16431 1
354 . 1 1 22 22 U H4' H 1 4.43 0.00 . . . . . 37 U H4' . 16431 1
355 . 1 1 22 22 U H5 H 1 5.53 0.00 . 1 . . . 37 U H5 . 16431 1
356 . 1 1 22 22 U H5' H 1 4.14 0.01 . 1 . . . 37 U H5' . 16431 1
357 . 1 1 22 22 U H6 H 1 8.03 0.00 . 1 . . . 37 U H6 . 16431 1
358 . 1 1 22 22 U C1' C 13 93.87 0.10 . . . . . 37 U C1' . 16431 1
359 . 1 1 22 22 U C2' C 13 74.96 0.05 . . . . . 37 U C2' . 16431 1
360 . 1 1 22 22 U C3' C 13 71.91 0.03 . . . . . 37 U C3' . 16431 1
361 . 1 1 22 22 U C4' C 13 82.20 0.00 . . . . . 37 U C4' . 16431 1
362 . 1 1 22 22 U C5 C 13 103.14 0.12 . 1 . . . 37 U C5 . 16431 1
363 . 1 1 22 22 U C6 C 13 142.07 0.12 . 1 . . . 37 U C6 . 16431 1
364 . 1 1 22 22 U N1 N 15 148.31 0.00 . 1 . . . 37 U N1 . 16431 1
365 . 1 1 22 22 U N3 N 15 163.46 0.00 . 1 . . . 37 U N3 . 16431 1
366 . 1 1 23 23 C H1' H 1 5.51 0.00 . . . . . 38 C H1' . 16431 1
367 . 1 1 23 23 C H2' H 1 4.23 0.00 . . . . . 38 C H2' . 16431 1
368 . 1 1 23 23 C H3' H 1 4.52 0.01 . . . . . 38 C H3' . 16431 1
369 . 1 1 23 23 C H4' H 1 4.42 0.00 . . . . . 38 C H4' . 16431 1
370 . 1 1 23 23 C H5 H 1 5.70 0.00 . 1 . . . 38 C H5 . 16431 1
371 . 1 1 23 23 C H5' H 1 4.11 0.01 . . . . . 38 C H5' . 16431 1
372 . 1 1 23 23 C H5'' H 1 4.58 0.00 . . . . . 38 C H5'' . 16431 1
373 . 1 1 23 23 C H6 H 1 7.96 0.00 . 1 . . . 38 C H6 . 16431 1
374 . 1 1 23 23 C H41 H 1 7.00 0.00 . 2 . . . 38 C H41 . 16431 1
375 . 1 1 23 23 C H42 H 1 8.33 0.00 . 2 . . . 38 C H42 . 16431 1
376 . 1 1 23 23 C C1' C 13 93.85 0.05 . . . . . 38 C C1' . 16431 1
377 . 1 1 23 23 C C2' C 13 75.44 0.07 . . . . . 38 C C2' . 16431 1
378 . 1 1 23 23 C C3' C 13 72.00 0.13 . . . . . 38 C C3' . 16431 1
379 . 1 1 23 23 C C4' C 13 81.77 0.04 . . . . . 38 C C4' . 16431 1
380 . 1 1 23 23 C C5 C 13 97.21 0.07 . 1 . . . 38 C C5 . 16431 1
381 . 1 1 23 23 C C5' C 13 64.23 0.09 . . . . . 38 C C5' . 16431 1
382 . 1 1 23 23 C C6 C 13 142.05 0.05 . 1 . . . 38 C C6 . 16431 1
383 . 1 1 23 23 C N1 N 15 153.08 0.00 . 1 . . . 38 C N1 . 16431 1
384 . 1 1 23 23 C N4 N 15 99.70 0.00 . 1 . . . 38 C N4 . 16431 1
385 . 1 1 24 24 U H1' H 1 5.48 0.00 . . . . . 39 U H1' . 16431 1
386 . 1 1 24 24 U H2' H 1 4.58 0.00 . . . . . 39 U H2' . 16431 1
387 . 1 1 24 24 U H3 H 1 13.35 0.00 . 1 . . . 39 U H3 . 16431 1
388 . 1 1 24 24 U H3' H 1 4.62 0.01 . . . . . 39 U H3' . 16431 1
389 . 1 1 24 24 U H4' H 1 4.46 0.00 . . . . . 39 U H4' . 16431 1
390 . 1 1 24 24 U H5 H 1 5.35 0.01 . 1 . . . 39 U H5 . 16431 1
391 . 1 1 24 24 U H5' H 1 4.13 0.01 . . . . . 39 U H5' . 16431 1
392 . 1 1 24 24 U H5'' H 1 4.61 0.00 . . . . . 39 U H5'' . 16431 1
393 . 1 1 24 24 U H6 H 1 7.91 0.01 . 1 . . . 39 U H6 . 16431 1
394 . 1 1 24 24 U C1' C 13 93.44 0.09 . . . . . 39 U C1' . 16431 1
395 . 1 1 24 24 U C2' C 13 75.14 0.03 . . . . . 39 U C2' . 16431 1
396 . 1 1 24 24 U C3' C 13 72.10 0.12 . . . . . 39 U C3' . 16431 1
397 . 1 1 24 24 U C5 C 13 103.40 0.03 . 1 . . . 39 U C5 . 16431 1
398 . 1 1 24 24 U C5' C 13 64.20 0.00 . . . . . 39 U C5' . 16431 1
399 . 1 1 24 24 U C6 C 13 141.59 0.05 . 1 . . . 39 U C6 . 16431 1
400 . 1 1 24 24 U N1 N 15 147.19 0.00 . 1 . . . 39 U N1 . 16431 1
401 . 1 1 24 24 U N3 N 15 163.05 0.00 . 1 . . . 39 U N3 . 16431 1
402 . 1 1 25 25 G H1 H 1 12.09 0.00 . 1 . . . 40 G H1 . 16431 1
403 . 1 1 25 25 G H1' H 1 5.82 0.00 . . . . . 40 G H1' . 16431 1
404 . 1 1 25 25 G H2' H 1 4.65 0.00 . . . . . 40 G H2' . 16431 1
405 . 1 1 25 25 G H3' H 1 4.67 0.00 . . . . . 40 G H3' . 16431 1
406 . 1 1 25 25 G H4' H 1 4.52 0.00 . . . . . 40 G H4' . 16431 1
407 . 1 1 25 25 G H5' H 1 4.17 0.01 . . . . . 40 G H5' . 16431 1
408 . 1 1 25 25 G H5'' H 1 4.58 0.00 . . . . . 40 G H5'' . 16431 1
409 . 1 1 25 25 G H8 H 1 7.74 0.00 . 1 . . . 40 G H8 . 16431 1
410 . 1 1 25 25 G C1' C 13 92.43 0.08 . . . . . 40 G C1' . 16431 1
411 . 1 1 25 25 G C2' C 13 75.43 0.05 . . . . . 40 G C2' . 16431 1
412 . 1 1 25 25 G C3' C 13 72.58 0.17 . . . . . 40 G C3' . 16431 1
413 . 1 1 25 25 G C4' C 13 81.79 0.20 . . . . . 40 G C4' . 16431 1
414 . 1 1 25 25 G C5' C 13 64.97 0.01 . . . . . 40 G C5' . 16431 1
415 . 1 1 25 25 G C8 C 13 136.23 0.01 . 1 . . . 40 G C8 . 16431 1
416 . 1 1 25 25 G N1 N 15 147.51 0.00 . 1 . . . 40 G N1 . 16431 1
417 . 1 1 25 25 G N9 N 15 171.29 0.00 . 1 . . . 40 G N9 . 16431 1
418 . 1 1 26 26 G H1 H 1 13.52 0.00 . 1 . . . 41 G H1 . 16431 1
419 . 1 1 26 26 G H1' H 1 5.69 0.00 . . . . . 41 G H1' . 16431 1
420 . 1 1 26 26 G H2' H 1 4.60 0.00 . . . . . 41 G H2' . 16431 1
421 . 1 1 26 26 G H3' H 1 4.40 0.00 . . . . . 41 G H3' . 16431 1
422 . 1 1 26 26 G H4' H 1 4.47 0.00 . . . . . 41 G H4' . 16431 1
423 . 1 1 26 26 G H5' H 1 4.10 0.00 . . . . . 41 G H5' . 16431 1
424 . 1 1 26 26 G H5'' H 1 4.57 0.01 . . . . . 41 G H5'' . 16431 1
425 . 1 1 26 26 G H8 H 1 7.24 0.01 . 1 . . . 41 G H8 . 16431 1
426 . 1 1 26 26 G C1' C 13 92.95 0.11 . . . . . 41 G C1' . 16431 1
427 . 1 1 26 26 G C2' C 13 75.28 0.12 . . . . . 41 G C2' . 16431 1
428 . 1 1 26 26 G C3' C 13 72.45 0.11 . . . . . 41 G C3' . 16431 1
429 . 1 1 26 26 G C5' C 13 64.77 0.03 . . . . . 41 G C5' . 16431 1
430 . 1 1 26 26 G C8 C 13 135.71 0.03 . 1 . . . 41 G C8 . 16431 1
431 . 1 1 26 26 G N1 N 15 149.74 0.00 . 1 . . . 41 G N1 . 16431 1
432 . 1 1 26 26 G N9 N 15 171.27 0.02 . 1 . . . 41 G N9 . 16431 1
433 . 1 1 27 27 U H1' H 1 5.51 0.00 . . . . . 42 U H1' . 16431 1
434 . 1 1 27 27 U H2' H 1 4.11 0.00 . . . . . 42 U H2' . 16431 1
435 . 1 1 27 27 U H3 H 1 12.19 0.00 . 1 . . . 42 U H3 . 16431 1
436 . 1 1 27 27 U H3' H 1 4.52 0.00 . . . . . 42 U H3' . 16431 1
437 . 1 1 27 27 U H4' H 1 4.41 0.00 . . . . . 42 U H4' . 16431 1
438 . 1 1 27 27 U H5 H 1 5.42 0.01 . 1 . . . 42 U H5 . 16431 1
439 . 1 1 27 27 U H6 H 1 7.77 0.01 . 1 . . . 42 U H6 . 16431 1
440 . 1 1 27 27 U C1' C 13 94.41 0.11 . . . . . 42 U C1' . 16431 1
441 . 1 1 27 27 U C2' C 13 75.75 0.05 . . . . . 42 U C2' . 16431 1
442 . 1 1 27 27 U C3' C 13 72.09 0.06 . . . . . 42 U C3' . 16431 1
443 . 1 1 27 27 U C4' C 13 82.65 0.12 . . . . . 42 U C4' . 16431 1
444 . 1 1 27 27 U C5 C 13 104.06 0.24 . 1 . . . 42 U C5 . 16431 1
445 . 1 1 27 27 U C6 C 13 140.85 0.07 . 1 . . . 42 U C6 . 16431 1
446 . 1 1 27 27 U N1 N 15 147.16 0.00 . 1 . . . 42 U N1 . 16431 1
447 . 1 1 27 27 U N3 N 15 160.36 0.00 . 1 . . . 42 U N3 . 16431 1
448 . 1 1 28 28 C H1' H 1 6.23 0.00 . . . . . 43 C H1' . 16431 1
449 . 1 1 28 28 C H2' H 1 4.72 0.00 . . . . . 43 C H2' . 16431 1
450 . 1 1 28 28 C H3' H 1 5.06 0.00 . . . . . 43 C H3' . 16431 1
451 . 1 1 28 28 C H4' H 1 4.42 0.00 . . . . . 43 C H4' . 16431 1
452 . 1 1 28 28 C H5 H 1 5.71 0.00 . 1 . . . 43 C H5 . 16431 1
453 . 1 1 28 28 C H5' H 1 4.61 0.00 . . . . . 43 C H5' . 16431 1
454 . 1 1 28 28 C H5'' H 1 4.14 0.00 . . . . . 43 C H5'' . 16431 1
455 . 1 1 28 28 C H6 H 1 7.60 0.00 . 1 . . . 43 C H6 . 16431 1
456 . 1 1 28 28 C C1' C 13 91.63 0.10 . . . . . 43 C C1' . 16431 1
457 . 1 1 28 28 C C2' C 13 84.99 0.14 . . . . . 43 C C2' . 16431 1
458 . 1 1 28 28 C C3' C 13 78.13 0.07 . . . . . 43 C C3' . 16431 1
459 . 1 1 28 28 C C4' C 13 85.41 0.12 . . . . . 43 C C4' . 16431 1
460 . 1 1 28 28 C C5 C 13 99.19 0.04 . 1 . . . 43 C C5 . 16431 1
461 . 1 1 28 28 C C5' C 13 65.87 0.09 . . . . . 43 C C5' . 16431 1
462 . 1 1 28 28 C C6 C 13 143.06 0.15 . 1 . . . 43 C C6 . 16431 1
463 . 1 1 28 28 C N1 N 15 152.06 0.00 . 1 . . . 43 C N1 . 16431 1
stop_
save_
save_delta_chem_shifts
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts
loop_
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Conformer_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
stop_
loop_
_SPARTA_ouput.Data_ID
_SPARTA_ouput.Conformer_ID
_SPARTA_ouput.Data_type
_SPARTA_ouput.Data_atom
_SPARTA_ouput.Data_num_shifts
_SPARTA_ouput.Data_value
stop_
save_
save_delta_chem_shifts_average
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts_average
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average
_Entity_delta_chem_shifts.Details
;
This saveframe contains the averaged SPARTA chemical shift over all the models used.
;
loop_
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
stop_
save_