data_34845
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 34845
_Entry.Title
;
d(ATTTC)3 dimeric structure
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2023-08-09
_Entry.Accession_date 2023-08-09
_Entry.Last_release_date 2023-11-15
_Entry.Original_release_date 2023-11-15
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype 'SOLUTION NMR'
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_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.ORCID
_Entry_author.Entry_ID
1 M. Trajkovski M. . . . 34845
2 A. Pastore A. . . . 34845
3 J. Plavec J. . . . 34845
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
DNA . 34845
intercalated . 34845
'stem-loop segment' . 34845
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 34845
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 168 34845
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
2 . . 2024-07-09 2023-08-09 update BMRB 'update entry citation' 34845
1 . . 2024-02-02 2023-08-09 original author 'original release' 34845
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 8Q5Q 'BMRB Entry Tracking System' 34845
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 34845
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 38296828
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Dimeric structures of DNA ATTTC repeats promoted by divalent cations
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Nucleic Acids Res.'
_Citation.Journal_name_full 'Nucleic acids research'
_Citation.Journal_volume 52
_Citation.Journal_issue 4
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 1362-4962
_Citation.Journal_CSD 0353
_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 1591
_Citation.Page_last 1601
_Citation.Year 2024
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 M. Trajkovski M. . . . 34845 1
2 A. Pastore A. . . . 34845 1
3 J. Plavec J. . . . 34845 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 34845
_Assembly.ID 1
_Assembly.Name "DNA (5'-D(*AP*TP*TP*TP*(DNR)P*AP*TP*TP*TP*CP*AP*TP*TP*TP*C)-3')"
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 unit_1 1 $entity_1 A A yes . . . . . . 34845 1
2 unit_2 1 $entity_1 B B yes . . . . . . 34845 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 34845
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polydeoxyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A,B
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
ATTTXATTTCATTTC
;
_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 yes
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 15
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method syn
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 4500.951
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details
;
1 polymer "DNA (5'-D(*AP*TP*TP*TP*(DNR)P*AP*TP*TP*TP*CP* AP*TP*TP*TP*C)-3')" 2 polymer "DNA (5'-D(*AP*TP*TP*TP*(DNR)P*AP*TP*TP*TP*CP* AP*TP*TP*TP*C)-3')"
;
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . DA . 34845 1
2 . DT . 34845 1
3 . DT . 34845 1
4 . DT . 34845 1
5 . DNR . 34845 1
6 . DA . 34845 1
7 . DT . 34845 1
8 . DT . 34845 1
9 . DT . 34845 1
10 . DC . 34845 1
11 . DA . 34845 1
12 . DT . 34845 1
13 . DT . 34845 1
14 . DT . 34845 1
15 . DC . 34845 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
. DA 1 1 34845 1
. DT 2 2 34845 1
. DT 3 3 34845 1
. DT 4 4 34845 1
. DNR 5 5 34845 1
. DA 6 6 34845 1
. DT 7 7 34845 1
. DT 8 8 34845 1
. DT 9 9 34845 1
. DC 10 10 34845 1
. DA 11 11 34845 1
. DT 12 12 34845 1
. DT 13 13 34845 1
. DT 14 14 34845 1
. DC 15 15 34845 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 34845
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34845 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 34845
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34845 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_DNR
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DNR
_Chem_comp.Entry_ID 34845
_Chem_comp.ID DNR
_Chem_comp.Provenance PDB
_Chem_comp.Name "2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE"
_Chem_comp.Type 'DNA LINKING'
_Chem_comp.BMRB_code DNR
_Chem_comp.PDB_code DNR
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code C
_Chem_comp.Three_letter_code DNR
_Chem_comp.Number_atoms_all 35
_Chem_comp.Number_atoms_nh 20
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code
;
InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p+1/t5-,6+,8+/m0/s1
;
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID DC
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 1
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C9 H15 N3 O7 P'
_Chem_comp.Formula_weight 308.205
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag yes
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1LAQ
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
C1C(C(OC1N2C=CC(=[NH+]C2=O)N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 34845 DNR
C1[C@@H]([C@H](O[C@H]1N2C=CC(=[NH+]C2=O)N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34845 DNR
;
InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p+1/t5-,6+,8+/m0/s1
;
InChI InChI 1.03 34845 DNR
NC1=[NH+]C(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 SMILES_CANONICAL CACTVS 3.341 34845 DNR
NC1=[NH+]C(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 SMILES CACTVS 3.341 34845 DNR
NCMVOABPESMRCP-SHYZEUOFSA-O InChIKey InChI 1.03 34845 DNR
O=C1[NH+]=C(N)C=CN1C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 34845 DNR
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
"2'-deoxy-5'-cytidylic acid" 'SYSTEMATIC NAME' ACDLabs 10.04 34845 DNR
'[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-3-ium-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34845 DNR
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
P P P P . P . . N 0 . . . 1 N N . . . . -0.684 . -7.446 . 15.813 . -3.968 -1.665 3.118 1 . 34845 DNR
OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 0.421 . -7.036 . 14.917 . -4.406 -2.599 4.208 2 . 34845 DNR
OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . -1.407 . -8.711 . 15.556 . -3.912 -2.311 1.636 3 . 34845 DNR
O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . -1.767 . -6.248 . 15.855 . -2.493 -1.028 3.315 4 . 34845 DNR
C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . -2.936 . -6.352 . 16.678 . -2.005 -0.136 2.327 5 . 34845 DNR
C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . -3.852 . -5.142 . 16.542 . -0.611 0.328 2.728 6 . 34845 DNR
O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . -3.125 . -3.913 . 16.795 . 0.247 -0.829 2.764 7 . 34845 DNR
C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . -3.181 . -3.066 . 15.625 . 1.157 -0.778 1.657 8 . 34845 DNR
N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . -1.853 . -2.469 . 15.339 . 1.164 -2.047 0.989 9 . 34845 DNR
C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -0.754 . -3.262 . 15.217 . -0.015 -2.783 0.959 10 . 34845 DNR
C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . -1.760 . -1.079 . 15.249 . 2.335 -2.532 0.381 11 . 34845 DNR
O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -2.767 . -0.382 . 15.363 . 3.425 -1.977 0.342 12 . 34845 DNR
N3 N3 N3 N3 . N . . N 1 . . . 1 N N . . . . -0.527 . -0.524 . 15.041 . 2.203 -3.824 -0.257 13 . 34845 DNR
C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 0.561 . -1.305 . 14.927 . 1.089 -4.548 -0.301 14 . 34845 DNR
N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . 1.753 . -0.747 . 14.733 . 0.968 -5.729 -0.886 15 . 34845 DNR
C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 0.463 . -2.728 . 15.014 . -0.107 -3.974 0.362 16 . 34845 DNR
C2' C2' C2' C2* . C . . N 0 . . . 1 N N . . . . -3.671 . -3.939 . 14.490 . 0.710 0.360 0.754 17 . 34845 DNR
C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . -4.447 . -5.040 . 15.147 . 0.008 1.286 1.720 18 . 34845 DNR
O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . -5.846 . -4.728 . 15.206 . 0.965 2.121 2.368 19 . 34845 DNR
OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . . . . . . . -4.901 -0.360 2.920 20 . 34845 DNR
HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . -2.116 . -8.974 . 16.130 . -4.684 -2.823 1.313 21 . 34845 DNR
H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . -2.630 . -6.429 . 17.716 . -1.971 -0.654 1.366 22 . 34845 DNR
H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . -3.489 . -7.251 . 16.403 . -2.683 0.718 2.254 23 . 34845 DNR
H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . -4.660 . -5.225 . 17.266 . -0.644 0.753 3.736 24 . 34845 DNR
H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . -3.901 . -2.280 . 15.793 . 2.163 -0.604 2.054 25 . 34845 DNR
H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -0.864 . -4.341 . 15.274 . -0.871 -2.335 1.453 26 . 34845 DNR
HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . -0.421 . 0.491 . 15.056 . 3.017 -4.226 -0.715 27 . 34845 DNR
H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 1.833 . 0.257 . 14.671 . 0.511 -5.815 -1.789 28 . 34845 DNR
H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . 2.576 . -1.326 . 14.649 . 1.332 -6.567 -0.439 29 . 34845 DNR
H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 1.346 . -3.360 . 14.919 . -1.040 -4.526 0.354 30 . 34845 DNR
H2' H2' H2' 1H2* . H . . N 0 . . . 1 N N . . . . -2.839 . -4.348 . 13.921 . -0.003 -0.001 0.003 31 . 34845 DNR
H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 N N . . . . -4.322 . -3.365 . 13.847 . 1.556 0.818 0.232 32 . 34845 DNR
H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . -4.291 . -5.978 . 14.608 . -0.722 1.941 1.236 33 . 34845 DNR
HO3' HO3' HO3' H3T . H . . N 0 . . . 0 N Y . . . . -6.217 . -4.664 . 14.334 . 0.743 3.042 2.146 34 . 34845 DNR
HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . -0.709 . -0.263 . 0.574 . -5.874 -0.475 2.871 35 . 34845 DNR
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . DOUB P OP1 N N 1 . 34845 DNR
2 . SING P OP2 N N 2 . 34845 DNR
3 . SING P O5' N N 3 . 34845 DNR
4 . SING P OP3 N N 4 . 34845 DNR
5 . SING OP2 HOP2 N N 5 . 34845 DNR
6 . SING O5' C5' N N 6 . 34845 DNR
7 . SING C5' C4' N N 7 . 34845 DNR
8 . SING C5' H5' N N 8 . 34845 DNR
9 . SING C5' H5'' N N 9 . 34845 DNR
10 . SING C4' O4' N N 10 . 34845 DNR
11 . SING C4' C3' N N 11 . 34845 DNR
12 . SING C4' H4' N N 12 . 34845 DNR
13 . SING O4' C1' N N 13 . 34845 DNR
14 . SING C1' N1 N N 14 . 34845 DNR
15 . SING C1' C2' N N 15 . 34845 DNR
16 . SING C1' H1' N N 16 . 34845 DNR
17 . SING N1 C6 N N 17 . 34845 DNR
18 . SING N1 C2 N N 18 . 34845 DNR
19 . DOUB C6 C5 N N 19 . 34845 DNR
20 . SING C6 H6 N N 20 . 34845 DNR
21 . DOUB C2 O2 N N 21 . 34845 DNR
22 . SING C2 N3 N N 22 . 34845 DNR
23 . DOUB N3 C4 N N 23 . 34845 DNR
24 . SING N3 HN3 N N 24 . 34845 DNR
25 . SING C4 N4 N N 25 . 34845 DNR
26 . SING C4 C5 N N 26 . 34845 DNR
27 . SING N4 H41 N N 27 . 34845 DNR
28 . SING N4 H42 N N 28 . 34845 DNR
29 . SING C5 H5 N N 29 . 34845 DNR
30 . SING C2' C3' N N 30 . 34845 DNR
31 . SING C2' H2' N N 31 . 34845 DNR
32 . SING C2' H2'' N N 32 . 34845 DNR
33 . SING C3' O3' N N 33 . 34845 DNR
34 . SING C3' H3' N N 34 . 34845 DNR
35 . SING O3' HO3' N N 35 . 34845 DNR
36 . SING OP3 HOP3 N N 36 . 34845 DNR
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 34845
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '0.8 mM d(ATTTC)3, 90% H2O/10% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 d(ATTTC)3 'natural abundance' . . 1 $entity_1 . . 0.8 . . mM . . . . 34845 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 34845
_Sample.ID 2
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '0.8 mM [U-13C; U-15N] d(ATTTC)3, 90% H2O/10% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 d(ATTTC)3 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 34845 2
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 34845
_Sample_condition_list.ID 1
_Sample_condition_list.Name .
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 20 . mM 34845 1
pH 6.0 . pH 34845 1
pressure 1 . bar 34845 1
temperature 278 . K 34845 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 34845
_Sample_condition_list.ID 2
_Sample_condition_list.Name .
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 40 . mM 34845 2
pH 6.0 . pH 34845 2
pressure 1 . bar 34845 2
temperature 278 . K 34845 2
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 34845
_Software.ID 1
_Software.Type .
_Software.Name TopSpin
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 34845 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 34845 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 34845
_Software.ID 2
_Software.Type .
_Software.Name Amber
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34845 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'structure calculation' . 34845 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 34845
_Software.ID 3
_Software.Type .
_Software.Name NMRFAM-SPARKY
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Lee, Tonelli and Markley' . . 34845 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 34845 3
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 34845
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE NEO'
_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 34845
_NMR_spectrometer.ID 2
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE NEO'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 34845
_NMR_spectrometer_list.ID 1
_NMR_spectrometer_list.Name .
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 Bruker 'AVANCE NEO' . 600 . . . 34845 1
2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 800 . . . 34845 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 34845
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_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.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34845 1
2 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34845 1
3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34845 1
4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34845 1
5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34845 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 34845
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name .
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . Hz 0 external indirect 1 . . . . . 34845 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_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 34845
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_Assigned_chem_shift_list.Sample_condition_list_ID 2
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D NOESY' . . . 34845 1
2 '2D NOESY' . . . 34845 1
3 '2D 1H-13C HSQC' . . . 34845 1
4 '2D 1H-13C HSQC' . . . 34845 1
5 '2D 1H-15N HSQC' . . . 34845 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 . 1 1 1 DA H1' H 1 6.201 0.002 4 1 . . . . A 1 DA H1' . 34845 1
2 . 1 . 1 1 1 DA H2 H 1 7.970 0.001 5 1 . . . . A 1 DA H2 . 34845 1
3 . 1 . 1 1 1 DA H2' H 1 2.747 0.003 9 1 . . . . A 1 DA H2' . 34845 1
4 . 1 . 1 1 1 DA H2'' H 1 2.628 0.004 0 1 . . . . A 1 DA H2'' . 34845 1
5 . 1 . 1 1 1 DA H3' H 1 5.071 0.004 3 1 . . . . A 1 DA H3' . 34845 1
6 . 1 . 1 1 1 DA H4' H 1 4.342 0.001 8 1 . . . . A 1 DA H4' . 34845 1
7 . 1 . 1 1 1 DA H5' H 1 3.911 0.004 7 2 . . . . A 1 DA H5' . 34845 1
8 . 1 . 1 1 1 DA H5'' H 1 3.911 0.004 7 2 . . . . A 1 DA H5'' . 34845 1
9 . 1 . 1 1 1 DA H8 H 1 8.542 0.001 9 1 . . . . A 1 DA H8 . 34845 1
10 . 1 . 1 2 2 DT H1' H 1 6.511 0.001 2 1 . . . . A 2 DT H1' . 34845 1
11 . 1 . 1 2 2 DT H2' H 1 2.023 0.005 2 1 . . . . A 2 DT H2' . 34845 1
12 . 1 . 1 2 2 DT H2'' H 1 2.429 0.002 9 1 . . . . A 2 DT H2'' . 34845 1
13 . 1 . 1 2 2 DT H3' H 1 4.939 0.004 0 1 . . . . A 2 DT H3' . 34845 1
14 . 1 . 1 2 2 DT H4' H 1 4.525 0.001 8 1 . . . . A 2 DT H4' . 34845 1
15 . 1 . 1 2 2 DT H5' H 1 4.352 0.002 3 1 . . . . A 2 DT H5' . 34845 1
16 . 1 . 1 2 2 DT H5'' H 1 4.217 0.004 4 1 . . . . A 2 DT H5'' . 34845 1
17 . 1 . 1 2 2 DT H6 H 1 8.073 0.000 3 1 . . . . A 2 DT H6 . 34845 1
18 . 1 . 1 2 2 DT H71 H 1 1.987 0.003 3 1 . . . . A 2 DT H71 . 34845 1
19 . 1 . 1 2 2 DT H72 H 1 1.987 0.003 3 1 . . . . A 2 DT H72 . 34845 1
20 . 1 . 1 2 2 DT H73 H 1 1.987 0.003 3 1 . . . . A 2 DT H73 . 34845 1
21 . 1 . 1 3 3 DT H1' H 1 5.610 0.001 4 1 . . . . A 3 DT H1' . 34845 1
22 . 1 . 1 3 3 DT H2' H 1 2.197 0.001 9 1 . . . . A 3 DT H2' . 34845 1
23 . 1 . 1 3 3 DT H2'' H 1 2.577 0.004 9 1 . . . . A 3 DT H2'' . 34845 1
24 . 1 . 1 3 3 DT H3 H 1 9.795 0.007 8 1 . . . . A 3 DT H3 . 34845 1
25 . 1 . 1 3 3 DT H3' H 1 4.616 0.001 8 1 . . . . A 3 DT H3' . 34845 1
26 . 1 . 1 3 3 DT H4' H 1 4.210 0.002 6 1 . . . . A 3 DT H4' . 34845 1
27 . 1 . 1 3 3 DT H5' H 1 4.206 0.001 5 2 . . . . A 3 DT H5' . 34845 1
28 . 1 . 1 3 3 DT H5'' H 1 4.206 0.001 5 2 . . . . A 3 DT H5'' . 34845 1
29 . 1 . 1 3 3 DT H6 H 1 7.192 0.001 7 1 . . . . A 3 DT H6 . 34845 1
30 . 1 . 1 3 3 DT H71 H 1 1.396 0.002 1 1 . . . . A 3 DT H71 . 34845 1
31 . 1 . 1 3 3 DT H72 H 1 1.396 0.002 1 1 . . . . A 3 DT H72 . 34845 1
32 . 1 . 1 3 3 DT H73 H 1 1.396 0.002 1 1 . . . . A 3 DT H73 . 34845 1
33 . 1 . 1 4 4 DT H1' H 1 6.320 0.001 2 1 . . . . A 4 DT H1' . 34845 1
34 . 1 . 1 4 4 DT H2' H 1 1.962 0.004 1 1 . . . . A 4 DT H2' . 34845 1
35 . 1 . 1 4 4 DT H2'' H 1 2.333 0.001 8 1 . . . . A 4 DT H2'' . 34845 1
36 . 1 . 1 4 4 DT H3 H 1 11.217 0.003 8 1 . . . . A 4 DT H3 . 34845 1
37 . 1 . 1 4 4 DT H3' H 1 4.897 0.004 8 1 . . . . A 4 DT H3' . 34845 1
38 . 1 . 1 4 4 DT H4' H 1 4.321 0.001 1 1 . . . . A 4 DT H4' . 34845 1
39 . 1 . 1 4 4 DT H5' H 1 4.162 0.001 2 1 . . . . A 4 DT H5' . 34845 1
40 . 1 . 1 4 4 DT H5'' H 1 4.097 0.006 6 1 . . . . A 4 DT H5'' . 34845 1
41 . 1 . 1 4 4 DT H6 H 1 7.668 0.004 5 1 . . . . A 4 DT H6 . 34845 1
42 . 1 . 1 4 4 DT H71 H 1 1.297 0.005 9 1 . . . . A 4 DT H71 . 34845 1
43 . 1 . 1 4 4 DT H72 H 1 1.297 0.005 9 1 . . . . A 4 DT H72 . 34845 1
44 . 1 . 1 4 4 DT H73 H 1 1.297 0.005 9 1 . . . . A 4 DT H73 . 34845 1
45 . 1 . 1 5 5 DNR H1' H 1 5.824 0.002 12 1 . . . . A 5 DNR H1' . 34845 1
46 . 1 . 1 5 5 DNR H2' H 1 2.320 0.004 10 1 . . . . A 5 DNR H2' . 34845 1
47 . 1 . 1 5 5 DNR H2'' H 1 2.077 0.004 9 1 . . . . A 5 DNR H2'' . 34845 1
48 . 1 . 1 5 5 DNR H3' H 1 4.894 0.002 9 1 . . . . A 5 DNR H3' . 34845 1
49 . 1 . 1 5 5 DNR H4' H 1 3.995 0.002 6 1 . . . . A 5 DNR H4' . 34845 1
50 . 1 . 1 5 5 DNR H5 H 1 5.747 0.004 10 1 . . . . A 5 DNR H5 . 34845 1
51 . 1 . 1 5 5 DNR H5' H 1 4.184 0.001 6 1 . . . . A 5 DNR H5' . 34845 1
52 . 1 . 1 5 5 DNR H5'' H 1 4.047 0.002 5 1 . . . . A 5 DNR H5'' . 34845 1
53 . 1 . 1 5 5 DNR H6 H 1 7.609 0.002 14 1 . . . . A 5 DNR H6 . 34845 1
54 . 1 . 1 5 5 DNR H41 H 1 8.240 0.003 11 1 . . . . A 5 DNR H41 . 34845 1
55 . 1 . 1 5 5 DNR H42 H 1 7.551 0.003 5 1 . . . . A 5 DNR H42 . 34845 1
56 . 1 . 1 5 5 DNR HN3 H 1 14.903 0.005 18 1 . . . . A 5 DNR HN3 . 34845 1
57 . 1 . 1 6 6 DA H1' H 1 6.642 0.001 16 1 . . . . A 6 DA H1' . 34845 1
58 . 1 . 1 6 6 DA H2 H 1 7.730 0.001 19 1 . . . . A 6 DA H2 . 34845 1
59 . 1 . 1 6 6 DA H2' H 1 2.960 0.002 8 1 . . . . A 6 DA H2' . 34845 1
60 . 1 . 1 6 6 DA H2'' H 1 3.190 0.001 12 1 . . . . A 6 DA H2'' . 34845 1
61 . 1 . 1 6 6 DA H3' H 1 5.099 0.001 9 1 . . . . A 6 DA H3' . 34845 1
62 . 1 . 1 6 6 DA H4' H 1 4.542 0.005 7 1 . . . . A 6 DA H4' . 34845 1
63 . 1 . 1 6 6 DA H5' H 1 4.173 0.006 5 1 . . . . A 6 DA H5' . 34845 1
64 . 1 . 1 6 6 DA H5'' H 1 4.036 0.002 6 1 . . . . A 6 DA H5'' . 34845 1
65 . 1 . 1 6 6 DA H8 H 1 8.489 0.001 18 1 . . . . A 6 DA H8 . 34845 1
66 . 1 . 1 6 6 DA H61 H 1 8.166 0.003 8 1 . . . . A 6 DA H61 . 34845 1
67 . 1 . 1 6 6 DA H62 H 1 6.117 0.004 6 1 . . . . A 6 DA H62 . 34845 1
68 . 1 . 1 7 7 DT H1' H 1 6.317 0.001 18 1 . . . . A 7 DT H1' . 34845 1
69 . 1 . 1 7 7 DT H2' H 1 2.118 0.002 7 1 . . . . A 7 DT H2' . 34845 1
70 . 1 . 1 7 7 DT H2'' H 1 2.532 0.004 13 1 . . . . A 7 DT H2'' . 34845 1
71 . 1 . 1 7 7 DT H3 H 1 13.872 0.005 20 1 . . . . A 7 DT H3 . 34845 1
72 . 1 . 1 7 7 DT H3' H 1 4.953 0.004 8 1 . . . . A 7 DT H3' . 34845 1
73 . 1 . 1 7 7 DT H4' H 1 4.169 0.002 10 1 . . . . A 7 DT H4' . 34845 1
74 . 1 . 1 7 7 DT H5' H 1 4.521 0.002 6 1 . . . . A 7 DT H5' . 34845 1
75 . 1 . 1 7 7 DT H5'' H 1 4.243 0.002 5 1 . . . . A 7 DT H5'' . 34845 1
76 . 1 . 1 7 7 DT H6 H 1 7.240 0.002 22 1 . . . . A 7 DT H6 . 34845 1
77 . 1 . 1 7 7 DT H71 H 1 1.216 0.001 16 1 . . . . A 7 DT H71 . 34845 1
78 . 1 . 1 7 7 DT H72 H 1 1.216 0.001 16 1 . . . . A 7 DT H72 . 34845 1
79 . 1 . 1 7 7 DT H73 H 1 1.216 0.001 16 1 . . . . A 7 DT H73 . 34845 1
80 . 1 . 1 8 8 DT H1' H 1 6.454 0.001 16 1 . . . . A 8 DT H1' . 34845 1
81 . 1 . 1 8 8 DT H2' H 1 2.330 0.003 6 1 . . . . A 8 DT H2' . 34845 1
82 . 1 . 1 8 8 DT H2'' H 1 2.800 0.003 9 1 . . . . A 8 DT H2'' . 34845 1
83 . 1 . 1 8 8 DT H3' H 1 4.746 0.002 11 1 . . . . A 8 DT H3' . 34845 1
84 . 1 . 1 8 8 DT H4' H 1 4.363 0.000 8 1 . . . . A 8 DT H4' . 34845 1
85 . 1 . 1 8 8 DT H5' H 1 4.263 0.005 2 1 . . . . A 8 DT H5' . 34845 1
86 . 1 . 1 8 8 DT H5'' H 1 4.161 0.004 6 1 . . . . A 8 DT H5'' . 34845 1
87 . 1 . 1 8 8 DT H6 H 1 7.775 0.000 17 1 . . . . A 8 DT H6 . 34845 1
88 . 1 . 1 8 8 DT H71 H 1 1.956 0.001 6 1 . . . . A 8 DT H71 . 34845 1
89 . 1 . 1 8 8 DT H72 H 1 1.956 0.001 6 1 . . . . A 8 DT H72 . 34845 1
90 . 1 . 1 8 8 DT H73 H 1 1.956 0.001 6 1 . . . . A 8 DT H73 . 34845 1
91 . 1 . 1 9 9 DT H1' H 1 6.106 0.001 14 1 . . . . A 9 DT H1' . 34845 1
92 . 1 . 1 9 9 DT H2' H 1 1.816 0.005 8 1 . . . . A 9 DT H2' . 34845 1
93 . 1 . 1 9 9 DT H2'' H 1 2.119 0.001 7 1 . . . . A 9 DT H2'' . 34845 1
94 . 1 . 1 9 9 DT H3' H 1 4.677 0.004 10 1 . . . . A 9 DT H3' . 34845 1
95 . 1 . 1 9 9 DT H4' H 1 2.861 0.002 15 1 . . . . A 9 DT H4' . 34845 1
96 . 1 . 1 9 9 DT H5' H 1 4.278 0.002 6 1 . . . . A 9 DT H5' . 34845 1
97 . 1 . 1 9 9 DT H5'' H 1 4.129 0.003 6 1 . . . . A 9 DT H5'' . 34845 1
98 . 1 . 1 9 9 DT H6 H 1 7.648 0.001 19 1 . . . . A 9 DT H6 . 34845 1
99 . 1 . 1 9 9 DT H71 H 1 1.597 0.002 19 1 . . . . A 9 DT H71 . 34845 1
100 . 1 . 1 9 9 DT H72 H 1 1.597 0.002 19 1 . . . . A 9 DT H72 . 34845 1
101 . 1 . 1 9 9 DT H73 H 1 1.597 0.002 19 1 . . . . A 9 DT H73 . 34845 1
102 . 1 . 1 10 10 DC H1' H 1 5.898 0.001 7 1 . . . . A 10 DC H1' . 34845 1
103 . 1 . 1 10 10 DC H2' H 1 1.854 0.002 7 1 . . . . A 10 DC H2' . 34845 1
104 . 1 . 1 10 10 DC H2'' H 1 2.521 0.002 7 1 . . . . A 10 DC H2'' . 34845 1
105 . 1 . 1 10 10 DC H3' H 1 4.600 0.001 8 1 . . . . A 10 DC H3' . 34845 1
106 . 1 . 1 10 10 DC H4' H 1 4.408 0.002 8 1 . . . . A 10 DC H4' . 34845 1
107 . 1 . 1 10 10 DC H5 H 1 5.072 0.006 5 1 . . . . A 10 DC H5 . 34845 1
108 . 1 . 1 10 10 DC H5' H 1 3.468 0.002 14 1 . . . . A 10 DC H5' . 34845 1
109 . 1 . 1 10 10 DC H5'' H 1 2.335 0.001 8 1 . . . . A 10 DC H5'' . 34845 1
110 . 1 . 1 10 10 DC H6 H 1 7.092 0.001 17 1 . . . . A 10 DC H6 . 34845 1
111 . 1 . 1 11 11 DA H1' H 1 6.258 0.006 14 1 . . . . A 11 DA H1' . 34845 1
112 . 1 . 1 11 11 DA H2 H 1 8.032 0.001 22 1 . . . . A 11 DA H2 . 34845 1
113 . 1 . 1 11 11 DA H2' H 1 2.791 0.001 7 1 . . . . A 11 DA H2' . 34845 1
114 . 1 . 1 11 11 DA H2'' H 1 2.935 0.002 7 1 . . . . A 11 DA H2'' . 34845 1
115 . 1 . 1 11 11 DA H3' H 1 4.946 0.000 7 1 . . . . A 11 DA H3' . 34845 1
116 . 1 . 1 11 11 DA H4' H 1 4.405 0.002 8 1 . . . . A 11 DA H4' . 34845 1
117 . 1 . 1 11 11 DA H5' H 1 4.084 0.004 6 2 . . . . A 11 DA H5' . 34845 1
118 . 1 . 1 11 11 DA H5'' H 1 4.084 0.004 6 2 . . . . A 11 DA H5'' . 34845 1
119 . 1 . 1 11 11 DA H8 H 1 8.430 0.001 18 1 . . . . A 11 DA H8 . 34845 1
120 . 1 . 1 11 11 DA H61 H 1 8.710 0.004 12 1 . . . . A 11 DA H61 . 34845 1
121 . 1 . 1 11 11 DA H62 H 1 8.162 0.003 8 1 . . . . A 11 DA H62 . 34845 1
122 . 1 . 1 12 12 DT H1' H 1 5.925 0.003 16 1 . . . . A 12 DT H1' . 34845 1
123 . 1 . 1 12 12 DT H2' H 1 1.985 0.004 7 1 . . . . A 12 DT H2' . 34845 1
124 . 1 . 1 12 12 DT H2'' H 1 2.195 0.005 6 1 . . . . A 12 DT H2'' . 34845 1
125 . 1 . 1 12 12 DT H3 H 1 13.993 0.004 19 1 . . . . A 12 DT H3 . 34845 1
126 . 1 . 1 12 12 DT H3' H 1 4.729 0.004 9 1 . . . . A 12 DT H3' . 34845 1
127 . 1 . 1 12 12 DT H4' H 1 4.596 0.006 7 1 . . . . A 12 DT H4' . 34845 1
128 . 1 . 1 12 12 DT H5' H 1 4.327 0.001 5 1 . . . . A 12 DT H5' . 34845 1
129 . 1 . 1 12 12 DT H5'' H 1 3.878 0.004 8 1 . . . . A 12 DT H5'' . 34845 1
130 . 1 . 1 12 12 DT H6 H 1 7.148 0.001 20 1 . . . . A 12 DT H6 . 34845 1
131 . 1 . 1 12 12 DT H71 H 1 1.363 0.002 25 1 . . . . A 12 DT H71 . 34845 1
132 . 1 . 1 12 12 DT H72 H 1 1.363 0.002 25 1 . . . . A 12 DT H72 . 34845 1
133 . 1 . 1 12 12 DT H73 H 1 1.363 0.002 25 1 . . . . A 12 DT H73 . 34845 1
134 . 1 . 1 13 13 DT H1' H 1 6.241 0.006 12 1 . . . . A 13 DT H1' . 34845 1
135 . 1 . 1 13 13 DT H2' H 1 1.948 0.004 9 1 . . . . A 13 DT H2' . 34845 1
136 . 1 . 1 13 13 DT H2'' H 1 2.398 0.003 9 1 . . . . A 13 DT H2'' . 34845 1
137 . 1 . 1 13 13 DT H3 H 1 10.221 0.002 24 1 . . . . A 13 DT H3 . 34845 1
138 . 1 . 1 13 13 DT H3' H 1 4.969 0.007 7 1 . . . . A 13 DT H3' . 34845 1
139 . 1 . 1 13 13 DT H4' H 1 4.556 0.004 9 1 . . . . A 13 DT H4' . 34845 1
140 . 1 . 1 13 13 DT H5' H 1 4.394 0.003 5 1 . . . . A 13 DT H5' . 34845 1
141 . 1 . 1 13 13 DT H5'' H 1 4.086 0.005 5 1 . . . . A 13 DT H5'' . 34845 1
142 . 1 . 1 13 13 DT H6 H 1 7.996 0.001 15 1 . . . . A 13 DT H6 . 34845 1
143 . 1 . 1 13 13 DT H71 H 1 2.139 0.002 11 1 . . . . A 13 DT H71 . 34845 1
144 . 1 . 1 13 13 DT H72 H 1 2.139 0.002 11 1 . . . . A 13 DT H72 . 34845 1
145 . 1 . 1 13 13 DT H73 H 1 2.139 0.002 11 1 . . . . A 13 DT H73 . 34845 1
146 . 1 . 1 14 14 DT H1' H 1 4.197 0.002 12 1 . . . . A 14 DT H1' . 34845 1
147 . 1 . 1 14 14 DT H2' H 1 1.749 0.003 14 1 . . . . A 14 DT H2' . 34845 1
148 . 1 . 1 14 14 DT H2'' H 1 2.056 0.002 9 1 . . . . A 14 DT H2'' . 34845 1
149 . 1 . 1 14 14 DT H3 H 1 10.547 0.002 15 1 . . . . A 14 DT H3 . 34845 1
150 . 1 . 1 14 14 DT H3' H 1 4.728 0.004 11 1 . . . . A 14 DT H3' . 34845 1
151 . 1 . 1 14 14 DT H4' H 1 4.204 0.000 2 1 . . . . A 14 DT H4' . 34845 1
152 . 1 . 1 14 14 DT H5' H 1 4.076 0.003 2 2 . . . . A 14 DT H5' . 34845 1
153 . 1 . 1 14 14 DT H5'' H 1 4.076 0.003 2 2 . . . . A 14 DT H5'' . 34845 1
154 . 1 . 1 14 14 DT H6 H 1 7.573 0.001 16 1 . . . . A 14 DT H6 . 34845 1
155 . 1 . 1 14 14 DT H71 H 1 1.269 0.001 24 1 . . . . A 14 DT H71 . 34845 1
156 . 1 . 1 14 14 DT H72 H 1 1.269 0.001 24 1 . . . . A 14 DT H72 . 34845 1
157 . 1 . 1 14 14 DT H73 H 1 1.269 0.001 24 1 . . . . A 14 DT H73 . 34845 1
158 . 1 . 1 15 15 DC H1' H 1 6.165 0.004 16 1 . . . . A 15 DC H1' . 34845 1
159 . 1 . 1 15 15 DC H2' H 1 2.353 0.005 4 1 . . . . A 15 DC H2' . 34845 1
160 . 1 . 1 15 15 DC H2'' H 1 2.313 0.003 4 1 . . . . A 15 DC H2'' . 34845 1
161 . 1 . 1 15 15 DC H3' H 1 4.382 0.001 6 1 . . . . A 15 DC H3' . 34845 1
162 . 1 . 1 15 15 DC H4' H 1 3.921 0.003 10 1 . . . . A 15 DC H4' . 34845 1
163 . 1 . 1 15 15 DC H5 H 1 5.814 0.004 9 1 . . . . A 15 DC H5 . 34845 1
164 . 1 . 1 15 15 DC H5' H 1 4.026 0.002 5 1 . . . . A 15 DC H5' . 34845 1
165 . 1 . 1 15 15 DC H5'' H 1 3.994 0.001 3 1 . . . . A 15 DC H5'' . 34845 1
166 . 1 . 1 15 15 DC H6 H 1 7.591 0.003 13 1 . . . . A 15 DC H6 . 34845 1
167 . 1 . 1 15 15 DC H41 H 1 9.686 0.005 14 1 . . . . A 15 DC H41 . 34845 1
168 . 1 . 1 15 15 DC H42 H 1 8.573 0.003 10 1 . . . . A 15 DC H42 . 34845 1
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