data_17859
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 17859
_Entry.Title
;
Solution Structure of a DNA duplex Containing an Unnatural, Hydrophobic Base Pair
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2011-08-12
_Entry.Accession_date 2011-08-12
_Entry.Last_release_date 2012-06-13
_Entry.Original_release_date 2012-06-13
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Denis Malyshev . A. . 17859
2 Danielle Pfaff . A. . 17859
3 Shannon Ippoliti . L. . 17859
4 Gil Hwang . T. . 17859
5 Tammy Dwyer . J. . 17859
6 Floyd Romesberg . E. . 17859
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
1 'not applicable' 'not applicable' . 17859
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
DNA . 17859
'Unnatural base pair' . 17859
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 17859
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 155 17859
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2012-06-13 2011-08-12 original author . 17859
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2LHO 'BMRB Entry Tracking System' 17859
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 17859
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI 10.1002/chem.201000959
_Citation.PubMed_ID 20859962
_Citation.Full_citation .
_Citation.Title 'Solution Structure, Mechanism of Replication, and Optimization of an Unnatural Base Pair'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Chem. Eur. J.'
_Citation.Journal_name_full .
_Citation.Journal_volume 16
_Citation.Journal_issue 42
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 12650
_Citation.Page_last 12659
_Citation.Year 2010
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Denis Malyshev . A. . 17859 1
2 Danielle Pfaff . A. . 17859 1
3 Shannon Ippoliti . L. . 17859 1
4 Gil Hwang . T. . 17859 1
5 Tammy Dwyer . J. . 17859 1
6 Floyd Romesberg . E. . 17859 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 17859
_Assembly.ID 1
_Assembly.Name 'DNA duplex Containing an Unnatural, Hydrophobic Base Pair'
_Assembly.BMRB_code .
_Assembly.Number_of_components 2
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 (DC)(DG)(DT)(DT)(DT)(DC)(LHO)(DT)(DT)(DC)(DT)(DC) 1 $DNA1 A . yes native no no . . . 17859 1
2 (DG)(DA)(DG)(DA)(DA)(MM7)(DG)(DA)(DA)(DA)(DC)(DG) 2 $DNA2 B . yes native no no . . . 17859 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_DNA1
_Entity.Sf_category entity
_Entity.Sf_framecode DNA1
_Entity.Entry_ID 17859
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name DNA1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polydeoxyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code CGTTTCXTTCTC
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details 'SICS is a synthetic non-natural, non-hydrogen bonding nucleoside'
_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 .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation 'SICS is a synthetic non-natural, non-hydrogen bonding nucleoside'
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . DC . 17859 1
2 . DG . 17859 1
3 . DT . 17859 1
4 . DT . 17859 1
5 . DT . 17859 1
6 . DC . 17859 1
7 . LHO . 17859 1
8 . DT . 17859 1
9 . DT . 17859 1
10 . DC . 17859 1
11 . DT . 17859 1
12 . DC . 17859 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
. DC 1 1 17859 1
. DG 2 2 17859 1
. DT 3 3 17859 1
. DT 4 4 17859 1
. DT 5 5 17859 1
. DC 6 6 17859 1
. LHO 7 7 17859 1
. DT 8 8 17859 1
. DT 9 9 17859 1
. DC 10 10 17859 1
. DT 11 11 17859 1
. DC 12 12 17859 1
stop_
save_
save_DNA2
_Entity.Sf_category entity
_Entity.Sf_framecode DNA2
_Entity.Entry_ID 17859
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name DNA2
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polydeoxyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID B
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code GAGAAXGAAACG
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details 'MMO2 is a synthetic non-natural, non-hydrogen bonding nucleoside'
_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 .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation 'MMO2 is a synthetic non-natural, non-hydrogen bonding nucleoside'
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 13 DG . 17859 2
2 14 DA . 17859 2
3 15 DG . 17859 2
4 16 DA . 17859 2
5 17 DA . 17859 2
6 18 MM7 . 17859 2
7 19 DG . 17859 2
8 20 DA . 17859 2
9 21 DA . 17859 2
10 22 DA . 17859 2
11 23 DC . 17859 2
12 24 DG . 17859 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
. DG 1 1 17859 2
. DA 2 2 17859 2
. DG 3 3 17859 2
. DA 4 4 17859 2
. DA 5 5 17859 2
. MM7 6 6 17859 2
. DG 7 7 17859 2
. DA 8 8 17859 2
. DA 9 9 17859 2
. DA 10 10 17859 2
. DC 11 11 17859 2
. DG 12 12 17859 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 17859
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $DNA1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17859 1
2 2 $DNA2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17859 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 17859
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $DNA1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17859 1
2 2 $DNA2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17859 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_LHO
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_LHO
_Chem_comp.Entry_ID 17859
_Chem_comp.ID LHO
_Chem_comp.Provenance PDB
_Chem_comp.Name 2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione
_Chem_comp.Type 'DNA LINKING'
_Chem_comp.BMRB_code LHO
_Chem_comp.PDB_code LHO
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2012-06-06
_Chem_comp.Modified_date 2012-06-06
_Chem_comp.Release_status HOLD
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code LHO
_Chem_comp.Number_atoms_all 42
_Chem_comp.Number_atoms_nh 24
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C15H18NO6PS/c1-9-2-3-11-10(6-9)4-5-16(15(11)24)14-7-12(17)13(22-14)8-21-23(18,19)20/h2-6,12-14,17H,7-8H2,1H3,(H2,18,19,20)/t12-,13+,14+/m0/s1
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C15 H18 N O6 P S'
_Chem_comp.Formula_weight 371.345
_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 no
_Chem_comp.Ideal_coordinates_details Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2LHO
_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
Cc1ccc2c(c1)C=CN(C2=S)C3CC(C(O3)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.2 17859 LHO
Cc1ccc2c(c1)C=CN(C2=S)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 17859 LHO
Cc1ccc2C(=S)N(C=Cc2c1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 SMILES_CANONICAL CACTVS 3.370 17859 LHO
Cc1ccc2C(=S)N(C=Cc2c1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 SMILES CACTVS 3.370 17859 LHO
InChI=1S/C15H18NO6PS/c1-9-2-3-11-10(6-9)4-5-16(15(11)24)14-7-12(17)13(22-14)8-21-23(18,19)20/h2-6,12-14,17H,7-8H2,1H3,(H2,18,19,20)/t12-,13+,14+/m0/s1 InChI InChI 1.03 17859 LHO
O=P(O)(O)OCC3OC(N2C(=S)c1c(cc(cc1)C)C=C2)CC3O SMILES ACDLabs 12.01 17859 LHO
VWYVWCCRRCEFQM-BFHYXJOUSA-N InChIKey InChI 1.03 17859 LHO
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-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione 'SYSTEMATIC NAME' ACDLabs 12.01 17859 LHO
'[(2R,3S,5R)-5-(6-methyl-1-sulfanylidene-isoquinolin-2-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 17859 LHO
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 no no . . . . -6.462 . 5.105 . 19.322 . 5.060 1.317 0.338 1 . 17859 LHO
C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -5.216 . 1.024 . 19.535 . -1.316 0.168 -1.209 2 . 17859 LHO
N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -6.086 . 0.249 . 19.313 . -1.340 -0.628 -0.099 3 . 17859 LHO
S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . -7.121 . -1.839 . 19.572 . -2.401 -1.737 2.074 4 . 17859 LHO
C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -4.082 . 0.668 . 19.878 . -2.370 0.910 -1.584 5 . 17859 LHO
C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -3.889 . -0.515 . 20.033 . -3.596 0.874 -0.785 6 . 17859 LHO
C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -4.820 . -1.303 . 19.919 . -3.625 0.050 0.364 7 . 17859 LHO
C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -5.953 . -0.932 . 19.595 . -2.425 -0.724 0.695 8 . 17859 LHO
C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -2.783 . -0.891 . 20.355 . -4.722 1.624 -1.126 9 . 17859 LHO
C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . -2.577 . -2.067 . 20.538 . -5.850 1.553 -0.338 10 . 17859 LHO
C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -3.482 . -2.860 . 20.388 . -5.877 0.744 0.791 11 . 17859 LHO
C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . -4.597 . -2.484 . 20.113 . -4.778 -0.005 1.147 12 . 17859 LHO
C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -7.153 . 0.661 . 18.664 . -0.145 -1.406 0.239 13 . 17859 LHO
C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . -1.391 . -2.463 . 20.901 . -7.067 2.362 -0.705 14 . 17859 LHO
OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . -7.414 . 5.892 . 19.123 . 4.556 2.622 -0.458 15 . 17859 LHO
C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . -8.066 . 1.260 . 19.618 . 0.125 -2.455 -0.856 16 . 17859 LHO
OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . -5.961 . 5.094 . 20.626 . 5.563 1.744 1.807 17 . 17859 LHO
C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -8.753 . 1.997 . 18.668 . 1.549 -2.118 -1.362 18 . 17859 LHO
O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -9.654 . 1.320 . 18.108 . 2.306 -3.309 -1.586 19 . 17859 LHO
C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -7.783 . 2.314 . 17.578 . 2.131 -1.308 -0.176 20 . 17859 LHO
O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -6.838 . 1.499 . 17.655 . 1.001 -0.541 0.295 21 . 17859 LHO
C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -7.316 . 3.583 . 17.681 . 3.250 -0.380 -0.654 22 . 17859 LHO
O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -6.885 . 3.836 . 18.931 . 3.846 0.268 0.472 23 . 17859 LHO
H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -5.421 . 2.079 . 19.434 . -0.415 0.205 -1.803 24 . 17859 LHO
H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -3.293 . 1.389 . 20.033 . -2.314 1.528 -2.468 25 . 17859 LHO
H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -1.983 . -0.176 . 20.478 . -4.710 2.256 -2.002 26 . 17859 LHO
H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -3.289 . -3.917 . 20.502 . -6.771 0.702 1.396 27 . 17859 LHO
H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -5.401 . -3.201 . 20.039 . -4.809 -0.632 2.026 28 . 17859 LHO
H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -7.647 . -0.197 . 18.184 . -0.286 -1.901 1.200 29 . 17859 LHO
H110 H110 H110 H110 . H . . N 0 . . . 0 no no . . . . -1.324 . -2.463 . 21.999 . -7.709 1.776 -1.362 30 . 17859 LHO
H210 H210 H210 H210 . H . . N 0 . . . 0 no no . . . . -1.213 . -3.480 . 20.523 . -7.615 2.624 0.200 31 . 17859 LHO
H310 H310 H310 H310 . H . . N 0 . . . 0 no no . . . . -0.634 . -1.780 . 20.488 . -6.757 3.273 -1.218 32 . 17859 LHO
H12' H12' H12' H12' . H . . N 0 . . . 0 no no . . . . -7.583 . 1.859 . 20.404 . 0.095 -3.461 -0.437 33 . 17859 LHO
H22' H22' H22' H22' . H . . N 0 . . . 0 no no . . . . -8.683 . 0.542 . 20.178 . -0.600 -2.358 -1.665 34 . 17859 LHO
H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -9.192 . 2.873 . 19.167 . 1.507 -1.510 -2.265 35 . 17859 LHO
H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -8.289 . 2.234 . 16.604 . 2.493 -1.976 0.605 36 . 17859 LHO
H15' H15' H15' H15' . H . . N 0 . . . 0 no no . . . . -6.479 . 3.714 . 16.980 . 4.005 -0.964 -1.180 37 . 17859 LHO
H25' H25' H25' H25' . H . . N 0 . . . 0 no no . . . . -8.126 . 4.284 . 17.433 . 2.836 0.370 -1.328 38 . 17859 LHO
HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . -7.183 . 6.756 . 19.444 . 3.824 3.086 -0.029 39 . 17859 LHO
HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no no . . . . -5.883 . 5.986 . 20.943 . 6.295 2.376 1.803 40 . 17859 LHO
HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . -10.101 . 1.858 . 17.465 . 1.929 -3.894 -2.259 41 . 17859 LHO
OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -6.362 . 6.757 . 19.791 . 6.176 0.688 -0.402 42 . 17859 LHO
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING P OP3 no N 1 . 17859 LHO
2 . DOUB C1 C2 no N 2 . 17859 LHO
3 . SING N1 C1 no N 3 . 17859 LHO
4 . SING N1 C5 no N 4 . 17859 LHO
5 . DOUB S1 C5 no N 5 . 17859 LHO
6 . SING C2 H2 no N 6 . 17859 LHO
7 . SING C2 C3 no N 7 . 17859 LHO
8 . SING C3 C6 yes N 8 . 17859 LHO
9 . DOUB C4 C3 yes N 9 . 17859 LHO
10 . SING C4 C9 yes N 10 . 17859 LHO
11 . SING C5 C4 no N 11 . 17859 LHO
12 . SING C6 H6 no N 12 . 17859 LHO
13 . DOUB C6 C7 yes N 13 . 17859 LHO
14 . SING C7 C10 no N 14 . 17859 LHO
15 . SING C8 C7 yes N 15 . 17859 LHO
16 . SING C8 H8 no N 16 . 17859 LHO
17 . DOUB C9 C8 yes N 17 . 17859 LHO
18 . SING C1' N1 no N 18 . 17859 LHO
19 . SING C1' C2' no N 19 . 17859 LHO
20 . SING C10 H110 no N 20 . 17859 LHO
21 . SING OP2 P no N 21 . 17859 LHO
22 . SING OP2 HOP2 no N 22 . 17859 LHO
23 . SING C2' H22' no N 23 . 17859 LHO
24 . SING C2' H12' no N 24 . 17859 LHO
25 . SING OP3 HOP3 no N 25 . 17859 LHO
26 . SING C3' C2' no N 26 . 17859 LHO
27 . SING C3' H3' no N 27 . 17859 LHO
28 . SING O3' C3' no N 28 . 17859 LHO
29 . SING O3' HO3' no N 29 . 17859 LHO
30 . SING C4' C3' no N 30 . 17859 LHO
31 . SING C4' O4' no N 31 . 17859 LHO
32 . SING C4' C5' no N 32 . 17859 LHO
33 . SING O4' C1' no N 33 . 17859 LHO
34 . SING C5' O5' no N 34 . 17859 LHO
35 . SING O5' P no N 35 . 17859 LHO
36 . SING H1 C1 no N 36 . 17859 LHO
37 . SING H9 C9 no N 37 . 17859 LHO
38 . SING H1' C1' no N 38 . 17859 LHO
39 . SING H210 C10 no N 39 . 17859 LHO
40 . SING H310 C10 no N 40 . 17859 LHO
41 . SING H4' C4' no N 41 . 17859 LHO
42 . SING H15' C5' no N 42 . 17859 LHO
43 . SING H25' C5' no N 43 . 17859 LHO
44 . DOUB P OP1 no N 44 . 17859 LHO
stop_
save_
save_chem_comp_MM7
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_MM7
_Chem_comp.Entry_ID 17859
_Chem_comp.ID MM7
_Chem_comp.Provenance PDB
_Chem_comp.Name (1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol
_Chem_comp.Type 'DNA LINKING'
_Chem_comp.BMRB_code MM7
_Chem_comp.PDB_code MM7
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2012-06-06
_Chem_comp.Modified_date 2012-06-06
_Chem_comp.Release_status HOLD
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code MM7
_Chem_comp.Number_atoms_all 40
_Chem_comp.Number_atoms_nh 21
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C13H19O7P/c1-8-3-4-9(11(5-8)18-2)12-6-10(14)13(20-12)7-19-21(15,16)17/h3-5,10,12-14H,6-7H2,1-2H3,(H2,15,16,17)/t10-,12+,13+/m0/s1
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C13 H19 O7 P'
_Chem_comp.Formula_weight 318.260
_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 no
_Chem_comp.Ideal_coordinates_details Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2LHO
_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
Cc1ccc(c(c1)OC)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.2 17859 MM7
Cc1ccc(c(c1)OC)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 17859 MM7
COc1cc(C)ccc1[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 SMILES_CANONICAL CACTVS 3.370 17859 MM7
COc1cc(C)ccc1[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 SMILES CACTVS 3.370 17859 MM7
InChI=1S/C13H19O7P/c1-8-3-4-9(11(5-8)18-2)12-6-10(14)13(20-12)7-19-21(15,16)17/h3-5,10,12-14H,6-7H2,1-2H3,(H2,15,16,17)/t10-,12+,13+/m0/s1 InChI InChI 1.03 17859 MM7
IYWLAEKOIQXEIN-CYZMBNFOSA-N InChIKey InChI 1.03 17859 MM7
O=P(O)(OCC2OC(c1ccc(cc1OC)C)CC2O)O SMILES ACDLabs 12.01 17859 MM7
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
(1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol 'SYSTEMATIC NAME' ACDLabs 12.01 17859 MM7
'[(2R,3S,5R)-5-(2-methoxy-4-methyl-phenyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 17859 MM7
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 no no . . . . -1.740 . -9.985 . 19.945 . 4.440 0.831 0.255 1 . 17859 MM7
C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -3.016 . -5.276 . 17.678 . -2.274 0.111 0.028 2 . 17859 MM7
O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -4.298 . -4.005 . 16.501 . -3.822 -1.332 1.115 3 . 17859 MM7
C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -1.938 . -5.434 . 18.238 . -2.011 1.297 -0.631 4 . 17859 MM7
C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -1.121 . -4.515 . 18.255 . -3.029 2.205 -0.854 5 . 17859 MM7
C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -1.403 . -3.420 . 17.737 . -4.312 1.931 -0.419 6 . 17859 MM7
C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -2.496 . -3.243 . 17.220 . -4.581 0.747 0.241 7 . 17859 MM7
C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -3.286 . -4.179 . 17.151 . -3.561 -0.167 0.466 8 . 17859 MM7
C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -0.505 . -2.455 . 17.673 . -5.419 2.924 -0.663 9 . 17859 MM7
C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -5.224 . -3.347 . 17.084 . -5.170 -1.551 1.537 10 . 17859 MM7
C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -3.799 . -6.330 . 17.525 . -1.166 -0.882 0.266 11 . 17859 MM7
OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . -2.188 . -11.173 . 19.770 . 4.821 1.649 1.589 12 . 17859 MM7
C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . -3.297 . -7.148 . 16.465 . -1.099 -1.901 -0.893 13 . 17859 MM7
OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . -0.481 . -9.760 . 19.655 . 5.595 -0.246 -0.062 14 . 17859 MM7
C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -3.862 . -8.320 . 16.869 . 0.413 -2.156 -1.083 15 . 17859 MM7
O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -4.864 . -8.596 . 16.152 . 0.722 -3.531 -0.848 16 . 17859 MM7
C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -4.219 . -8.149 . 18.347 . 1.081 -1.260 -0.017 17 . 17859 MM7
O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -3.897 . -7.012 . 18.696 . 0.116 -0.218 0.247 18 . 17859 MM7
C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -3.702 . -9.049 . 19.246 . 2.380 -0.662 -0.562 19 . 17859 MM7
O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -2.463 . -9.103 . 19.091 . 3.040 0.067 0.475 20 . 17859 MM7
H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -1.706 . -6.375 . 18.714 . -1.010 1.513 -0.972 21 . 17859 MM7
H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -0.157 . -4.659 . 18.720 . -2.821 3.132 -1.369 22 . 17859 MM7
H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -2.764 . -2.273 . 16.828 . -5.583 0.533 0.581 23 . 17859 MM7
H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 0.082 . -2.561 . 16.749 . -5.894 2.710 -1.621 24 . 17859 MM7
H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 0.165 . -2.520 . 18.543 . -6.159 2.847 0.134 25 . 17859 MM7
H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . -1.014 . -1.480 . 17.674 . -5.005 3.932 -0.680 26 . 17859 MM7
H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -4.852 . -2.346 . 17.349 . -5.468 -0.760 2.224 27 . 17859 MM7
H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . -5.531 . -3.878 . 17.997 . -5.828 -1.546 0.668 28 . 17859 MM7
H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . -6.087 . -3.250 . 16.408 . -5.240 -2.516 2.040 29 . 17859 MM7
H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -4.814 . -6.008 . 17.250 . -1.314 -1.394 1.216 30 . 17859 MM7
H12' H12' H12' H12' . H . . N 0 . . . 0 no no . . . . -3.618 . -6.823 . 15.464 . -1.611 -2.824 -0.620 31 . 17859 MM7
H22' H22' H22' H22' . H . . N 0 . . . 0 no no . . . . -2.199 . -7.180 . 16.412 . -1.535 -1.479 -1.799 32 . 17859 MM7
H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -3.172 . -9.169 . 16.755 . 0.727 -1.858 -2.083 33 . 17859 MM7
H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -5.301 . -8.342 . 18.382 . 1.278 -1.832 0.890 34 . 17859 MM7
H15' H15' H15' H15' . H . . N 0 . . . 0 no no . . . . -3.934 . -8.725 . 20.271 . 3.030 -1.463 -0.913 35 . 17859 MM7
H25' H25' H25' H25' . H . . N 0 . . . 0 no no . . . . -4.142 . -10.042 . 19.072 . 2.151 0.010 -1.389 36 . 17859 MM7
HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . -1.465 . -11.789 . 19.781 . 5.655 2.134 1.528 37 . 17859 MM7
HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no no . . . . 0.009 . -10.572 . 19.718 . 5.731 -0.895 0.642 38 . 17859 MM7
HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . -5.247 . -9.414 . 16.445 . 0.280 -4.142 -1.452 39 . 17859 MM7
OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -0.701 . -11.024 . 19.945 . 4.316 1.770 -0.882 40 . 17859 MM7
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING C1 C2 yes N 1 . 17859 MM7
2 . SING O1 C8 no N 2 . 17859 MM7
3 . SING O1 C6 no N 3 . 17859 MM7
4 . DOUB C2 C3 yes N 4 . 17859 MM7
5 . SING C2 H2 no N 5 . 17859 MM7
6 . SING C3 H3 no N 6 . 17859 MM7
7 . SING C4 C3 yes N 7 . 17859 MM7
8 . DOUB C5 C4 yes N 8 . 17859 MM7
9 . DOUB C6 C1 yes N 9 . 17859 MM7
10 . SING C6 C5 yes N 10 . 17859 MM7
11 . SING C7 C4 no N 11 . 17859 MM7
12 . SING C7 H17 no N 12 . 17859 MM7
13 . SING C7 H37 no N 13 . 17859 MM7
14 . SING C8 H38 no N 14 . 17859 MM7
15 . SING C8 H28 no N 15 . 17859 MM7
16 . SING C1' C1 no N 16 . 17859 MM7
17 . SING C1' O4' no N 17 . 17859 MM7
18 . SING OP2 P no N 18 . 17859 MM7
19 . SING OP2 HOP2 no N 19 . 17859 MM7
20 . SING C2' C1' no N 20 . 17859 MM7
21 . SING C2' H12' no N 21 . 17859 MM7
22 . SING C2' C3' no N 22 . 17859 MM7
23 . SING OP3 P no N 23 . 17859 MM7
24 . SING OP3 HOP3 no N 24 . 17859 MM7
25 . SING C3' C4' no N 25 . 17859 MM7
26 . SING O3' C3' no N 26 . 17859 MM7
27 . SING O3' HO3' no N 27 . 17859 MM7
28 . SING C4' H4' no N 28 . 17859 MM7
29 . SING C4' O4' no N 29 . 17859 MM7
30 . SING C4' C5' no N 30 . 17859 MM7
31 . SING C5' H15' no N 31 . 17859 MM7
32 . SING O5' P no N 32 . 17859 MM7
33 . SING O5' C5' no N 33 . 17859 MM7
34 . SING H5 C5 no N 34 . 17859 MM7
35 . SING H27 C7 no N 35 . 17859 MM7
36 . SING H18 C8 no N 36 . 17859 MM7
37 . SING H1' C1' no N 37 . 17859 MM7
38 . SING H22' C2' no N 38 . 17859 MM7
39 . SING H3' C3' no N 39 . 17859 MM7
40 . SING H25' C5' no N 40 . 17859 MM7
41 . DOUB P OP1 no N 41 . 17859 MM7
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 17859
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '100% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 DNA1 'natural abundance' . . 1 $DNA1 . . 1 . . mM . . . . 17859 1
2 DNA2 'natural abundance' . . 2 $DNA2 . . 1 . . mM . . . . 17859 1
3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17859 1
4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17859 1
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 17859
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 0.1 0.01 M 17859 1
pH 7.0 0.05 pH 17859 1
pressure 1 . atm 17859 1
temperature 298 0.05 K 17859 1
stop_
save_
############################
# Computer software used #
############################
save_AMBER
_Software.Sf_category software
_Software.Sf_framecode AMBER
_Software.Entry_ID 17859
_Software.ID 1
_Software.Name AMBER
_Software.Version 11
_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 Kollm' . . 17859 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 17859 1
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 17859
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model INOVA
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
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 17859
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Varian INOVA . 500 . . . 17859 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 17859
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17859 1
2 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17859 1
stop_
save_
save_NMR_spectrometer_expt
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spectrometer_expt
_NMR_spec_expt.Entry_ID 17859
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name .
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID 1
_NMR_spec_expt.NMR_spectrometer_label $spectrometer_1
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID 1
_NMR_spec_expt.Software_label $AMBER
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
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 17859
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 water protons . . . . ppm 4.75 internal direct 1.0 . . . . . . . . . 17859 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 17859
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err 0.03
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H NOESY' . . . 17859 1
2 '2D DQF-COSY' . . . 17859 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 DC H1' H 1 5.75 0.03 . 1 . . . A 1 DC H1' . 17859 1
2 . 1 1 1 1 DC H2' H 1 2.03 0.03 . 1 . . . A 1 DC H2' . 17859 1
3 . 1 1 1 1 DC H2'' H 1 2.44 0.03 . 1 . . . A 1 DC H2'' . 17859 1
4 . 1 1 1 1 DC H3' H 1 4.7 0.03 . 1 . . . A 1 DC H3' . 17859 1
5 . 1 1 1 1 DC H4' H 1 4.06 0.03 . 1 . . . A 1 DC H4' . 17859 1
6 . 1 1 1 1 DC H5 H 1 5.73 0.03 . 1 . . . A 1 DC H5 . 17859 1
7 . 1 1 1 1 DC H6 H 1 7.64 0.03 . 1 . . . A 1 DC H6 . 17859 1
8 . 1 1 2 2 DG H1' H 1 6.06 0.03 . 1 . . . A 2 DG H1' . 17859 1
9 . 1 1 2 2 DG H2' H 1 2.71 0.03 . 1 . . . A 2 DG H2' . 17859 1
10 . 1 1 2 2 DG H2'' H 1 2.85 0.03 . 1 . . . A 2 DG H2'' . 17859 1
11 . 1 1 2 2 DG H3' H 1 4.99 0.03 . 1 . . . A 2 DG H3' . 17859 1
12 . 1 1 2 2 DG H8 H 1 7.98 0.03 . 1 . . . A 2 DG H8 . 17859 1
13 . 1 1 3 3 DT H1' H 1 6.11 0.03 . 1 . . . A 3 DT H1' . 17859 1
14 . 1 1 3 3 DT H2' H 1 2.18 0.03 . 1 . . . A 3 DT H2' . 17859 1
15 . 1 1 3 3 DT H2'' H 1 2.61 0.03 . 1 . . . A 3 DT H2'' . 17859 1
16 . 1 1 3 3 DT H3' H 1 4.9 0.03 . 1 . . . A 3 DT H3' . 17859 1
17 . 1 1 3 3 DT H6 H 1 7.32 0.03 . 1 . . . A 3 DT H6 . 17859 1
18 . 1 1 3 3 DT H71 H 1 1.42 0.03 . 1 . . . A 3 DT H71 . 17859 1
19 . 1 1 3 3 DT H72 H 1 1.42 0.03 . 1 . . . A 3 DT H72 . 17859 1
20 . 1 1 3 3 DT H73 H 1 1.42 0.03 . 1 . . . A 3 DT H73 . 17859 1
21 . 1 1 4 4 DT H1' H 1 6.13 0.03 . 1 . . . A 4 DT H1' . 17859 1
22 . 1 1 4 4 DT H3' H 1 4.89 0.03 . 1 . . . A 4 DT H3' . 17859 1
23 . 1 1 4 4 DT H6 H 1 7.46 0.03 . 1 . . . A 4 DT H6 . 17859 1
24 . 1 1 4 4 DT H71 H 1 1.64 0.03 . 1 . . . A 4 DT H71 . 17859 1
25 . 1 1 4 4 DT H72 H 1 1.64 0.03 . 1 . . . A 4 DT H72 . 17859 1
26 . 1 1 4 4 DT H73 H 1 1.64 0.03 . 1 . . . A 4 DT H73 . 17859 1
27 . 1 1 5 5 DT H1' H 1 5.97 0.03 . 1 . . . A 5 DT H1' . 17859 1
28 . 1 1 5 5 DT H2' H 1 2.06 0.03 . 1 . . . A 5 DT H2' . 17859 1
29 . 1 1 5 5 DT H2'' H 1 2.4 0.03 . 1 . . . A 5 DT H2'' . 17859 1
30 . 1 1 5 5 DT H3' H 1 4.88 0.03 . 1 . . . A 5 DT H3' . 17859 1
31 . 1 1 5 5 DT H6 H 1 7.37 0.03 . 1 . . . A 5 DT H6 . 17859 1
32 . 1 1 5 5 DT H71 H 1 1.65 0.03 . 1 . . . A 5 DT H71 . 17859 1
33 . 1 1 5 5 DT H72 H 1 1.65 0.03 . 1 . . . A 5 DT H72 . 17859 1
34 . 1 1 5 5 DT H73 H 1 1.65 0.03 . 1 . . . A 5 DT H73 . 17859 1
35 . 1 1 6 6 DC H1' H 1 5.77 0.03 . 1 . . . A 6 DC H1' . 17859 1
36 . 1 1 6 6 DC H2' H 1 2.32 0.03 . 1 . . . A 6 DC H2' . 17859 1
37 . 1 1 6 6 DC H2'' H 1 2.51 0.03 . 1 . . . A 6 DC H2'' . 17859 1
38 . 1 1 6 6 DC H5 H 1 5.6 0.03 . 1 . . . A 6 DC H5 . 17859 1
39 . 1 1 6 6 DC H6 H 1 7.5 0.03 . 1 . . . A 6 DC H6 . 17859 1
40 . 1 1 7 7 LHO H1 H 1 7.17 0.03 . 1 . . . A 7 LHO H1 . 17859 1
41 . 1 1 7 7 LHO H1' H 1 6 0.03 . 1 . . . A 7 LHO H1' . 17859 1
42 . 1 1 7 7 LHO H101 H 1 1.22 0.03 . 1 . . . A 7 LHO H101 . 17859 1
43 . 1 1 7 7 LHO H102 H 1 1.22 0.03 . 1 . . . A 7 LHO H102 . 17859 1
44 . 1 1 7 7 LHO H103 H 1 1.22 0.03 . 1 . . . A 7 LHO H103 . 17859 1
45 . 1 1 7 7 LHO H12' H 1 2.52 0.03 . 1 . . . A 7 LHO H12' . 17859 1
46 . 1 1 7 7 LHO H2 H 1 6.39 0.03 . 1 . . . A 7 LHO H2 . 17859 1
47 . 1 1 7 7 LHO H22' H 1 2.18 0.03 . 1 . . . A 7 LHO H22' . 17859 1
48 . 1 1 7 7 LHO H310 H 1 6.25 0.03 . 1 . . . A 7 LHO H310 . 17859 1
49 . 1 1 7 7 LHO H8 H 1 7.41 0.03 . 1 . . . A 7 LHO H9 . 17859 1
50 . 1 1 7 7 LHO H9 H 1 5.2 0.03 . 1 . . . A 7 LHO H9 . 17859 1
51 . 1 1 8 8 DT H1' H 1 5.98 0.03 . 1 . . . A 8 DT H1' . 17859 1
52 . 1 1 8 8 DT H2' H 1 2.26 0.03 . 1 . . . A 8 DT H2' . 17859 1
53 . 1 1 8 8 DT H2'' H 1 2.51 0.03 . 1 . . . A 8 DT H2'' . 17859 1
54 . 1 1 8 8 DT H6 H 1 7.63 0.03 . 1 . . . A 8 DT H6 . 17859 1
55 . 1 1 8 8 DT H71 H 1 1.66 0.03 . 1 . . . A 8 DT H71 . 17859 1
56 . 1 1 8 8 DT H72 H 1 1.66 0.03 . 1 . . . A 8 DT H72 . 17859 1
57 . 1 1 8 8 DT H73 H 1 1.66 0.03 . 1 . . . A 8 DT H73 . 17859 1
58 . 1 1 9 9 DT H1' H 1 5.71 0.03 . 1 . . . A 9 DT H1' . 17859 1
59 . 1 1 9 9 DT H2' H 1 2.27 0.03 . 1 . . . A 9 DT H2' . 17859 1
60 . 1 1 9 9 DT H2'' H 1 2.52 0.03 . 1 . . . A 9 DT H2'' . 17859 1
61 . 1 1 9 9 DT H6 H 1 7.44 0.03 . 1 . . . A 9 DT H6 . 17859 1
62 . 1 1 9 9 DT H71 H 1 1.62 0.03 . 1 . . . A 9 DT H71 . 17859 1
63 . 1 1 9 9 DT H72 H 1 1.62 0.03 . 1 . . . A 9 DT H72 . 17859 1
64 . 1 1 9 9 DT H73 H 1 1.62 0.03 . 1 . . . A 9 DT H73 . 17859 1
65 . 1 1 10 10 DC H1' H 1 5.99 0.03 . 1 . . . A 10 DC H1' . 17859 1
66 . 1 1 10 10 DC H2' H 1 2.52 0.03 . 1 . . . A 10 DC H2' . 17859 1
67 . 1 1 10 10 DC H2'' H 1 2.79 0.03 . 1 . . . A 10 DC H2'' . 17859 1
68 . 1 1 10 10 DC H5 H 1 5.87 0.03 . 1 . . . A 10 DC H5 . 17859 1
69 . 1 1 10 10 DC H6 H 1 7.64 0.03 . 1 . . . A 10 DC H6 . 17859 1
70 . 1 1 11 11 DT H1' H 1 6.12 0.03 . 1 . . . A 11 DT H1' . 17859 1
71 . 1 1 11 11 DT H2' H 1 2.19 0.03 . 1 . . . A 11 DT H2' . 17859 1
72 . 1 1 11 11 DT H2'' H 1 2.52 0.03 . 1 . . . A 11 DT H2'' . 17859 1
73 . 1 1 11 11 DT H6 H 1 7.49 0.03 . 1 . . . A 11 DT H6 . 17859 1
74 . 1 1 11 11 DT H71 H 1 1.72 0.03 . 1 . . . A 11 DT H71 . 17859 1
75 . 1 1 11 11 DT H72 H 1 1.72 0.03 . 1 . . . A 11 DT H72 . 17859 1
76 . 1 1 11 11 DT H73 H 1 1.72 0.03 . 1 . . . A 11 DT H73 . 17859 1
77 . 1 1 12 12 DC H1' H 1 6.25 0.03 . 1 . . . A 12 DC H1' . 17859 1
78 . 1 1 12 12 DC H2' H 1 2.28 0.03 . 1 . . . A 12 DC H2' . 17859 1
79 . 1 1 12 12 DC H2'' H 1 2.28 0.03 . 1 . . . A 12 DC H2'' . 17859 1
80 . 1 1 12 12 DC H3' H 1 4.57 0.03 . 1 . . . A 12 DC H3' . 17859 1
81 . 1 1 12 12 DC H4' H 1 4.01 0.03 . 1 . . . A 12 DC H4' . 17859 1
82 . 1 1 12 12 DC H5 H 1 5.74 0.03 . 1 . . . A 12 DC H5 . 17859 1
83 . 1 1 12 12 DC H6 H 1 7.62 0.03 . 1 . . . A 12 DC H6 . 17859 1
84 . 2 2 1 1 DG H1' H 1 5.55 0.03 . 1 . . . B 13 DG H1' . 17859 1
85 . 2 2 1 1 DG H2' H 1 2.46 0.03 . 1 . . . B 13 DG H2' . 17859 1
86 . 2 2 1 1 DG H2'' H 1 2.65 0.03 . 1 . . . B 13 DG H2'' . 17859 1
87 . 2 2 1 1 DG H3' H 1 4.82 0.03 . 1 . . . B 13 DG H3' . 17859 1
88 . 2 2 1 1 DG H4' H 1 4.16 0.03 . 1 . . . B 13 DG H4' . 17859 1
89 . 2 2 1 1 DG H8 H 1 7.85 0.03 . 1 . . . B 13 DG H8 . 17859 1
90 . 2 2 2 2 DA H1' H 1 5.95 0.03 . 1 . . . B 14 DA H1' . 17859 1
91 . 2 2 2 2 DA H2' H 1 2.73 0.03 . 1 . . . B 14 DA H2' . 17859 1
92 . 2 2 2 2 DA H2'' H 1 2.86 0.03 . 1 . . . B 14 DA H2'' . 17859 1
93 . 2 2 2 2 DA H3' H 1 5.06 0.03 . 1 . . . B 14 DA H3' . 17859 1
94 . 2 2 2 2 DA H4' H 1 4.39 0.03 . 1 . . . B 14 DA H4' . 17859 1
95 . 2 2 2 2 DA H8 H 1 8.17 0.03 . 1 . . . B 14 DA H8 . 17859 1
96 . 2 2 3 3 DG H1' H 1 5.4 0.03 . 1 . . . B 15 DG H1' . 17859 1
97 . 2 2 3 3 DG H2' H 1 2.53 0.03 . 1 . . . B 15 DG H2' . 17859 1
98 . 2 2 3 3 DG H2'' H 1 2.64 0.03 . 1 . . . B 15 DG H2'' . 17859 1
99 . 2 2 3 3 DG H3' H 1 5.01 0.03 . 1 . . . B 15 DG H3' . 17859 1
100 . 2 2 3 3 DG H4' H 1 4.34 0.03 . 1 . . . B 15 DG H4' . 17859 1
101 . 2 2 3 3 DG H8 H 1 7.7 0.03 . 1 . . . B 15 DG H8 . 17859 1
102 . 2 2 4 4 DA H1' H 1 5.97 0.03 . 1 . . . B 16 DA H1' . 17859 1
103 . 2 2 4 4 DA H2' H 1 2.59 0.03 . 1 . . . B 16 DA H2' . 17859 1
104 . 2 2 4 4 DA H2'' H 1 2.79 0.03 . 1 . . . B 16 DA H2'' . 17859 1
105 . 2 2 4 4 DA H8 H 1 8.05 0.03 . 1 . . . B 16 DA H8 . 17859 1
106 . 2 2 5 5 DA H1' H 1 6.09 0.03 . 1 . . . B 17 DA H1' . 17859 1
107 . 2 2 5 5 DA H2' H 1 2.59 0.03 . 1 . . . B 17 DA H2' . 17859 1
108 . 2 2 5 5 DA H2'' H 1 2.79 0.03 . 1 . . . B 17 DA H2'' . 17859 1
109 . 2 2 5 5 DA H8 H 1 8.18 0.03 . 1 . . . B 17 DA H8 . 17859 1
110 . 2 2 6 6 MM7 H1' H 1 5.05 0.03 . 1 . . . B 18 MM7 H1' . 17859 1
111 . 2 2 6 6 MM7 H12' H 1 2.32 0.03 . 1 . . . B 18 MM7 H12' . 17859 1
112 . 2 2 6 6 MM7 H17 H 1 6.48 0.03 . 1 . . . B 18 MM7 H17 . 17859 1
113 . 2 2 6 6 MM7 H22' H 1 2.6 0.03 . 1 . . . B 18 MM7 H22' . 17859 1
114 . 2 2 6 6 MM7 H27 H 1 7.72 0.03 . 1 . . . B 18 MM7 H27 . 17859 1
115 . 2 2 6 6 MM7 H3 H 1 5.17 0.03 . 1 . . . B 18 MM7 H3 . 17859 1
116 . 2 2 6 6 MM7 H3' H 1 4.85 0.03 . 1 . . . B 18 MM7 H3' . 17859 1
117 . 2 2 6 6 MM7 H4' H 1 4.17 0.03 . 1 . . . B 18 MM7 H4' . 17859 1
118 . 2 2 6 6 MM7 H71 H 1 0.86 0.03 . 1 . . . B 18 MM7 H71 . 17859 1
119 . 2 2 6 6 MM7 H72 H 1 0.86 0.03 . 1 . . . B 18 MM7 H72 . 17859 1
120 . 2 2 6 6 MM7 H73 H 1 0.86 0.03 . 1 . . . B 18 MM7 H73 . 17859 1
121 . 2 2 6 6 MM7 H81 H 1 3.44 0.03 . 1 . . . B 18 MM7 H81 . 17859 1
122 . 2 2 6 6 MM7 H82 H 1 3.44 0.03 . 1 . . . B 18 MM7 H82 . 17859 1
123 . 2 2 6 6 MM7 H83 H 1 3.44 0.03 . 1 . . . B 18 MM7 H83 . 17859 1
124 . 2 2 7 7 DG H1' H 1 5.51 0.03 . 1 . . . B 19 DG H1' . 17859 1
125 . 2 2 7 7 DG H2' H 1 2.59 0.03 . 1 . . . B 19 DG H2' . 17859 1
126 . 2 2 7 7 DG H2'' H 1 2.7 0.03 . 1 . . . B 19 DG H2'' . 17859 1
127 . 2 2 7 7 DG H3' H 1 4.95 0.03 . 1 . . . B 19 DG H3' . 17859 1
128 . 2 2 7 7 DG H4' H 1 4.37 0.03 . 1 . . . B 19 DG H4' . 17859 1
129 . 2 2 7 7 DG H8 H 1 7.75 0.03 . 1 . . . B 19 DG H8 . 17859 1
130 . 2 2 8 8 DA H1' H 1 5.7 0.03 . 1 . . . B 20 DA H1' . 17859 1
131 . 2 2 8 8 DA H2' H 1 2.64 0.03 . 1 . . . B 20 DA H2' . 17859 1
132 . 2 2 8 8 DA H2'' H 1 2.77 0.03 . 1 . . . B 20 DA H2'' . 17859 1
133 . 2 2 8 8 DA H3' H 1 5.01 0.03 . 1 . . . B 20 DA H3' . 17859 1
134 . 2 2 8 8 DA H4' H 1 4.34 0.03 . 1 . . . B 20 DA H4' . 17859 1
135 . 2 2 8 8 DA H8 H 1 8.06 0.03 . 1 . . . B 20 DA H8 . 17859 1
136 . 2 2 9 9 DA H1' H 1 5.84 0.03 . 1 . . . B 21 DA H1' . 17859 1
137 . 2 2 9 9 DA H2' H 1 2.61 0.03 . 1 . . . B 21 DA H2' . 17859 1
138 . 2 2 9 9 DA H2'' H 1 2.8 0.03 . 1 . . . B 21 DA H2'' . 17859 1
139 . 2 2 9 9 DA H3' H 1 5.02 0.03 . 1 . . . B 21 DA H3' . 17859 1
140 . 2 2 9 9 DA H4' H 1 4.41 0.03 . 1 . . . B 21 DA H4' . 17859 1
141 . 2 2 9 9 DA H8 H 1 8.07 0.03 . 1 . . . B 21 DA H8 . 17859 1
142 . 2 2 10 10 DA H1' H 1 6.09 0.03 . 1 . . . B 22 DA H1' . 17859 1
143 . 2 2 10 10 DA H8 H 1 8.06 0.03 . 1 . . . B 22 DA H8 . 17859 1
144 . 2 2 11 11 DC H1' H 1 5.63 0.03 . 1 . . . B 23 DC H1' . 17859 1
145 . 2 2 11 11 DC H2' H 1 1.79 0.03 . 1 . . . B 23 DC H2' . 17859 1
146 . 2 2 11 11 DC H2'' H 1 2.25 0.03 . 1 . . . B 23 DC H2'' . 17859 1
147 . 2 2 11 11 DC H3' H 1 4.74 0.03 . 1 . . . B 23 DC H3' . 17859 1
148 . 2 2 11 11 DC H4' H 1 4.1 0.03 . 1 . . . B 23 DC H4' . 17859 1
149 . 2 2 11 11 DC H5 H 1 5.2 0.03 . 1 . . . B 23 DC H5 . 17859 1
150 . 2 2 11 11 DC H6 H 1 7.16 0.03 . 1 . . . B 23 DC H6 . 17859 1
151 . 2 2 12 12 DG H1' H 1 6.12 0.03 . 1 . . . B 24 DG H1' . 17859 1
152 . 2 2 12 12 DG H2' H 1 2.35 0.03 . 1 . . . B 24 DG H2' . 17859 1
153 . 2 2 12 12 DG H2'' H 1 2.35 0.03 . 1 . . . B 24 DG H2'' . 17859 1
154 . 2 2 12 12 DG H3' H 1 4.64 0.03 . 1 . . . B 24 DG H3' . 17859 1
155 . 2 2 12 12 DG H8 H 1 7.84 0.03 . 1 . . . B 24 DG H8 . 17859 1
stop_
save_