data_18050
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 18050
_Entry.Title
;
Structure of a bis-naphthalene bound to a thymine-thymine DNA mismatch
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2011-11-10
_Entry.Accession_date 2011-11-10
_Entry.Last_release_date .
_Entry.Original_release_date .
_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 Muriel Jourdan . . . 18050
2 Anton Granzhan . . . 18050
3 Regis Guillot . . . 18050
4 Pascal Dumy . . . 18050
5 Marie-Paule Teulade-Fichou . . . 18050
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' . 18050
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
bisintercalation . 18050
'DNA thymine mismatch' . 18050
macrocyle . 18050
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 18050
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 179 18050
'31P chemical shifts' 9 18050
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 . . 2013-02-15 2011-11-10 update BMRB 'update entry citation' 18050
1 . . 2012-03-02 2011-11-10 original author 'original release' 18050
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2LLJ 'BMRB Entry Tracking System' 18050
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 18050
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 22362757
_Citation.Full_citation .
_Citation.Title 'Double threading through DNA: NMR structural study of a bis-naphthalene macrocycle bound to a thymine-thymine mismatch.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Nucleic Acids Res.'
_Citation.Journal_name_full 'Nucleic acids research'
_Citation.Journal_volume 40
_Citation.Journal_issue 11
_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 5115
_Citation.Page_last 5128
_Citation.Year 2012
_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 Muriel Jourdan . . . 18050 1
2 Anton Granzhan . . . 18050 1
3 Regis Guillot . . . 18050 1
4 Pascal Dumy . . . 18050 1
5 Marie-Paule Teulade-Fichou . . . 18050 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 18050
_Assembly.ID 1
_Assembly.Name DNA_1
_Assembly.BMRB_code .
_Assembly.Number_of_components 3
_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 DNA_1 1 $DNA_1 A . yes native no no . . . 18050 1
2 DNA_2 2 $DNA_2 B . yes native no no . . . 18050 1
3 bis-naphthalene 3 $LLJ C . no native no no . . . 18050 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_DNA_1
_Entity.Sf_category entity
_Entity.Sf_framecode DNA_1
_Entity.Entry_ID 18050
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name DNA_1
_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 CGTCGTAGTGC
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 11
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method syn
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 3365.224
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 DC . 18050 1
2 2 DG . 18050 1
3 3 DT . 18050 1
4 4 DC . 18050 1
5 5 DG . 18050 1
6 6 DT . 18050 1
7 7 DA . 18050 1
8 8 DG . 18050 1
9 9 DT . 18050 1
10 10 DG . 18050 1
11 11 DC . 18050 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 18050 1
. DG 2 2 18050 1
. DT 3 3 18050 1
. DC 4 4 18050 1
. DG 5 5 18050 1
. DT 6 6 18050 1
. DA 7 7 18050 1
. DG 8 8 18050 1
. DT 9 9 18050 1
. DG 10 10 18050 1
. DC 11 11 18050 1
stop_
save_
save_DNA_2
_Entity.Sf_category entity
_Entity.Sf_framecode DNA_2
_Entity.Entry_ID 18050
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name DNA_2
_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 GCACTTCGACG
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 11
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state .
_Entity.Src_method syn
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 3334.213
_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 12 DG . 18050 2
2 13 DC . 18050 2
3 14 DA . 18050 2
4 15 DC . 18050 2
5 16 DT . 18050 2
6 17 DT . 18050 2
7 18 DC . 18050 2
8 19 DG . 18050 2
9 20 DA . 18050 2
10 21 DC . 18050 2
11 22 DG . 18050 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 18050 2
. DC 2 2 18050 2
. DA 3 3 18050 2
. DC 4 4 18050 2
. DT 5 5 18050 2
. DT 6 6 18050 2
. DC 7 7 18050 2
. DG 8 8 18050 2
. DA 9 9 18050 2
. DC 10 10 18050 2
. DG 11 11 18050 2
stop_
save_
save_LLJ
_Entity.Sf_category entity
_Entity.Sf_framecode LLJ
_Entity.Entry_ID 18050
_Entity.ID 3
_Entity.BMRB_code .
_Entity.Name LLJ
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer .
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID LLJ
_Entity.Nonpolymer_comp_label $chem_comp_LLJ
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . LLJ . 18050 3
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 18050
_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 $DNA_1 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18050 1
2 2 $DNA_2 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18050 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 18050
_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 $DNA_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18050 1
2 2 $DNA_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18050 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_LLJ
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_LLJ
_Chem_comp.Entry_ID 18050
_Chem_comp.ID LLJ
_Chem_comp.Provenance .
_Chem_comp.Name 6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code LLJ
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2012-02-17
_Chem_comp.Modified_date 2012-02-17
_Chem_comp.Release_status HOLD
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code LLJ
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_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 4
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C32 H44 N4 O2'
_Chem_comp.Formula_weight 516.717
_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 .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2LLJ
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Fri Mar 2 14:29:19 2012
;
_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
c1cc2cc3c1ccc(c3)C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(cc5c4)C[NH2+]CCOCC[NH2+]C2 SMILES 'OpenEye OEToolkits' 1.7.6 18050 LLJ
c1cc2cc3c1ccc(c3)C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(cc5c4)C[NH2+]CCOCC[NH2+]C2 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18050 LLJ
C1COCC[NH2+]Cc2ccc3ccc(C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(C[NH2+]1)cc5c4)cc3c2 SMILES CACTVS 3.370 18050 LLJ
C1COCC[NH2+]Cc2ccc3ccc(C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(C[NH2+]1)cc5c4)cc3c2 SMILES_CANONICAL CACTVS 3.370 18050 LLJ
GAVOKMJEFXZQJQ-UHFFFAOYSA-R InChIKey InChI 1.03 18050 LLJ
InChI=1S/C32H40N4O2/c1-5-29-6-2-26-18-31(29)17-25(1)21-33-9-13-37-14-10-35-23-27-3-7-30-8-4-28(20-32(30)19-27)24-36-12-16-38-15-11-34-22-26/h1-8,17-20,33-36H,9-16,21-24H2/p+4 InChI InChI 1.03 18050 LLJ
O4CC[NH2+]Cc2cc1cc(ccc1cc2)C[NH2+]CCOCC[NH2+]Cc5ccc3c(cc(cc3)C[NH2+]CC4)c5 SMILES ACDLabs 12.01 18050 LLJ
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
'6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 12.01 18050 LLJ
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
C1 . C1 . . C . . N 0 . . . . yes no . . . . 19.852 . 24.637 . 33.004 . 7.157 -2.027 -0.050 1 . 18050 LLJ
N1 . N1 . . N . . N 1 . . . . no no . . . . 20.092 . 17.139 . 33.042 . -3.072 -3.480 -0.462 2 . 18050 LLJ
O1 . O1 . . O . . N 0 . . . . no no . . . . 18.197 . 18.617 . 34.398 . 0.409 -4.010 0.419 3 . 18050 LLJ
C2 . C2 . . C . . N 0 . . . . yes no . . . . 19.696 . 23.702 . 34.023 . 5.777 -2.176 0.079 4 . 18050 LLJ
N2 . N2 . . N . . N 1 . . . . no no . . . . 18.600 . 21.502 . 34.494 . 3.866 -3.557 -0.505 5 . 18050 LLJ
O2 . O2 . . O . . N 0 . . . . no no . . . . 28.912 . 21.293 . 33.938 . -0.400 3.973 0.379 6 . 18050 LLJ
C3 . C3 . . C . . N 0 . . . . yes no . . . . 21.119 . 25.133 . 32.687 . 7.726 -0.793 -0.119 7 . 18050 LLJ
N3 . N3 . . N . . N 1 . . . . no no . . . . 28.193 . 19.915 . 31.576 . -3.893 3.572 -0.530 8 . 18050 LLJ
C4 . C4 . . C . . N 0 . . . . yes no . . . . 22.228 . 24.737 . 33.436 . 6.913 0.352 -0.060 9 . 18050 LLJ
N4 . N4 . . N . . N 1 . . . . no no . . . . 26.884 . 23.302 . 34.916 . 3.057 3.472 -0.423 10 . 18050 LLJ
C5 . C5 . . C . . N 0 . . . . yes no . . . . 22.027 . 23.917 . 34.579 . 5.510 0.201 0.071 11 . 18050 LLJ
C6 . C6 . . C . . N 0 . . . . yes no . . . . 20.765 . 23.400 . 34.870 . 4.958 -1.090 0.140 12 . 18050 LLJ
C7 . C7 . . C . . N 0 . . . . yes no . . . . 23.536 . 25.008 . 33.002 . 7.463 1.643 -0.129 13 . 18050 LLJ
C8 . C8 . . C . . N 0 . . . . yes no . . . . 24.549 . 24.508 . 33.781 . 6.643 2.728 -0.071 14 . 18050 LLJ
C9 . C9 . . C . . N 0 . . . . yes no . . . . 24.394 . 23.791 . 34.964 . 5.263 2.580 0.056 15 . 18050 LLJ
C10 . C10 . . C . . N 0 . . . . yes no . . . . 23.098 . 23.466 . 35.356 . 4.695 1.345 0.127 16 . 18050 LLJ
C11 . C11 . . C . . N 0 . . . . no no . . . . 20.399 . 16.614 . 31.683 . -4.384 -3.800 0.115 17 . 18050 LLJ
C12 . C12 . . C . . N 0 . . . . yes no . . . . 25.062 . 18.092 . 31.359 . -4.962 1.091 0.151 18 . 18050 LLJ
C13 . C13 . . C . . N 0 . . . . yes no . . . . 26.049 . 18.893 . 30.787 . -5.781 2.177 0.095 19 . 18050 LLJ
C14 . C14 . . C . . N 0 . . . . yes no . . . . 25.699 . 19.843 . 29.824 . -7.161 2.028 -0.030 20 . 18050 LLJ
C15 . C15 . . C . . N 0 . . . . yes no . . . . 24.376 . 19.938 . 29.349 . -7.730 0.793 -0.101 21 . 18050 LLJ
C16 . C16 . . C . . N 0 . . . . yes no . . . . 23.396 . 19.120 . 29.919 . -6.916 -0.351 -0.047 22 . 18050 LLJ
C17 . C17 . . C . . N 0 . . . . yes no . . . . 23.738 . 18.212 . 30.942 . -5.513 -0.200 0.080 23 . 18050 LLJ
C18 . C18 . . C . . N 0 . . . . yes no . . . . 22.084 . 19.182 . 29.445 . -7.466 -1.643 -0.119 24 . 18050 LLJ
C19 . C19 . . C . . N 0 . . . . yes no . . . . 21.123 . 18.341 . 30.012 . -6.645 -2.727 -0.067 25 . 18050 LLJ
C20 . C20 . . C . . N 0 . . . . yes no . . . . 21.462 . 17.453 . 31.028 . -5.265 -2.578 0.059 26 . 18050 LLJ
C21 . C21 . . C . . N 0 . . . . yes no . . . . 22.766 . 17.388 . 31.507 . -4.698 -1.343 0.133 27 . 18050 LLJ
C22 . C22 . . C . . N 0 . . . . no no . . . . 18.898 . 16.434 . 33.623 . -2.010 -4.007 0.405 28 . 18050 LLJ
C23 . C23 . . C . . N 0 . . . . no no . . . . 18.372 . 17.238 . 34.814 . -0.734 -4.205 -0.416 29 . 18050 LLJ
C24 . C24 . . C . . N 0 . . . . no no . . . . 17.498 . 19.443 . 35.347 . 1.630 -4.490 -0.149 30 . 18050 LLJ
C25 . C25 . . C . . N 0 . . . . no no . . . . 17.279 . 20.821 . 34.716 . 2.814 -3.770 0.498 31 . 18050 LLJ
C26 . C26 . . C . . N 0 . . . . no no . . . . 18.395 . 22.932 . 34.121 . 5.180 -3.557 0.152 32 . 18050 LLJ
C27 . C27 . . C . . N 0 . . . . no no . . . . 27.497 . 18.661 . 31.147 . -5.184 3.558 0.171 33 . 18050 LLJ
C28 . C28 . . C . . N 0 . . . . no no . . . . 29.450 . 19.589 . 32.320 . -2.805 3.720 0.445 34 . 18050 LLJ
C29 . C29 . . C . . N 0 . . . . no no . . . . 29.963 . 20.836 . 33.060 . -1.618 4.422 -0.219 35 . 18050 LLJ
C30 . C30 . . C . . N 0 . . . . no no . . . . 29.213 . 22.504 . 34.653 . 0.774 4.352 -0.343 36 . 18050 LLJ
C31 . C31 . . C . . N 0 . . . . no no . . . . 28.075 . 22.768 . 35.655 . 2.017 3.993 0.473 37 . 18050 LLJ
C32 . C32 . . C . . N 0 . . . . no no . . . . 25.604 . 23.213 . 35.696 . 4.383 3.802 0.116 38 . 18050 LLJ
H1 . H1 . . H . . N 0 . . . . no no . . . . 18.988 . 24.981 . 32.455 . 7.784 -2.905 -0.091 39 . 18050 LLJ
H3N2 . H3N2 . . H . . N 0 . . . . no no . . . . 19.140 . 21.455 . 35.335 . 3.832 -4.298 -1.189 40 . 18050 LLJ
H4N2 . H4N2 . . H . . N 0 . . . . no no . . . . 19.090 . 21.037 . 33.757 . 3.719 -2.670 -0.962 41 . 18050 LLJ
H3 . H3 . . H . . N 0 . . . . no no . . . . 21.240 . 25.822 . 31.864 . 8.797 -0.694 -0.218 42 . 18050 LLJ
H6 . H6 . . H . . N 0 . . . . no no . . . . 20.616 . 22.775 . 35.738 . 3.891 -1.219 0.241 43 . 18050 LLJ
HN1 . HN1 . . H . . N 0 . . . . no no . . . . 20.882 . 16.993 . 33.637 . -2.996 -3.897 -1.377 44 . 18050 LLJ
H17 . H17 . . H . . N 0 . . . . no no . . . . 23.733 . 25.578 . 32.106 . 8.531 1.775 -0.228 45 . 18050 LLJ
HN1A . HN1A . . H . . N 0 . . . . no no . . . . 19.898 . 18.118 . 32.980 . -2.975 -2.478 -0.541 46 . 18050 LLJ
H18 . H18 . . H . . N 0 . . . . no no . . . . 25.560 . 24.687 . 33.445 . 7.068 3.720 -0.124 47 . 18050 LLJ
H10 . H10 . . H . . N 0 . . . . no no . . . . 22.923 . 22.876 . 36.244 . 3.625 1.244 0.227 48 . 18050 LLJ
H111 . H111 . . H . . N 0 . . . . no no . . . . 20.755 . 15.577 . 31.767 . -4.845 -4.607 -0.454 49 . 18050 LLJ
H211 . H211 . . H . . N 0 . . . . no no . . . . 19.487 . 16.640 . 31.069 . -4.259 -4.111 1.152 50 . 18050 LLJ
H12 . H12 . . H . . N 0 . . . . no no . . . . 25.324 . 17.378 . 32.126 . -3.894 1.221 0.248 51 . 18050 LLJ
H14 . H14 . . H . . N 0 . . . . no no . . . . 26.453 . 20.514 . 29.439 . -7.789 2.905 -0.071 52 . 18050 LLJ
H15 . H15 . . H . . N 0 . . . . no no . . . . 24.124 . 20.630 . 28.559 . -8.801 0.694 -0.197 53 . 18050 LLJ
H18A . H18A . . H . . N 0 . . . . no no . . . . 21.817 . 19.868 . 28.654 . -8.534 -1.774 -0.215 54 . 18050 LLJ
H19 . H19 . . H . . N 0 . . . . no no . . . . 20.104 . 18.381 . 29.657 . -7.069 -3.719 -0.122 55 . 18050 LLJ
H21 . H21 . . H . . N 0 . . . . no no . . . . 23.022 . 16.708 . 32.306 . -3.627 -1.242 0.230 56 . 18050 LLJ
H122 . H122 . . H . . N 0 . . . . no no . . . . 18.111 . 16.351 . 32.859 . -1.816 -3.301 1.213 57 . 18050 LLJ
H222 . H222 . . H . . N 0 . . . . no no . . . . 19.191 . 15.428 . 33.958 . -2.324 -4.963 0.825 58 . 18050 LLJ
H123 . H123 . . H . . N 0 . . . . no no . . . . 19.094 . 17.189 . 35.642 . -0.713 -3.485 -1.234 59 . 18050 LLJ
H223 . H223 . . H . . N 0 . . . . no no . . . . 17.407 . 16.825 . 35.144 . -0.718 -5.216 -0.823 60 . 18050 LLJ
H124 . H124 . . H . . N 0 . . . . no no . . . . 16.527 . 18.988 . 35.592 . 1.716 -5.562 0.028 61 . 18050 LLJ
H224 . H224 . . H . . N 0 . . . . no no . . . . 18.097 . 19.545 . 36.264 . 1.631 -4.299 -1.222 62 . 18050 LLJ
H125 . H125 . . H . . N 0 . . . . no no . . . . 16.661 . 21.435 . 35.388 . 3.208 -4.378 1.313 63 . 18050 LLJ
H225 . H225 . . H . . N 0 . . . . no no . . . . 16.764 . 20.702 . 33.751 . 2.485 -2.808 0.889 64 . 18050 LLJ
H126 . H126 . . H . . N 0 . . . . no no . . . . 17.761 . 23.407 . 34.884 . 5.838 -4.265 -0.352 65 . 18050 LLJ
H226 . H226 . . H . . N 0 . . . . no no . . . . 17.888 . 22.972 . 33.146 . 5.064 -3.849 1.196 66 . 18050 LLJ
H127 . H127 . . H . . N 0 . . . . no no . . . . 28.017 . 18.253 . 30.268 . -5.033 3.832 1.215 67 . 18050 LLJ
H227 . H227 . . H . . N 0 . . . . no no . . . . 27.543 . 17.934 . 31.971 . -5.860 4.273 -0.298 68 . 18050 LLJ
H128 . H128 . . H . . N 0 . . . . no no . . . . 29.245 . 18.791 . 33.049 . -3.152 4.314 1.290 69 . 18050 LLJ
H228 . H228 . . H . . N 0 . . . . no no . . . . 30.216 . 19.247 . 31.608 . -2.495 2.735 0.795 70 . 18050 LLJ
HN3 . HN3 . . H . . N 0 . . . . no no . . . . 28.421 . 20.458 . 30.768 . -3.776 2.707 -1.036 71 . 18050 LLJ
H129 . H129 . . H . . N 0 . . . . no no . . . . 30.214 . 21.624 . 32.335 . -1.713 5.499 -0.084 72 . 18050 LLJ
H229 . H229 . . H . . N 0 . . . . no no . . . . 30.857 . 20.581 . 33.648 . -1.608 4.189 -1.283 73 . 18050 LLJ
HN3A . HN3A . . H . . N 0 . . . . no no . . . . 27.586 . 20.441 . 32.171 . -3.871 4.345 -1.179 74 . 18050 LLJ
H130 . H130 . . H . . N 0 . . . . no no . . . . 30.165 . 22.391 . 35.192 . 0.800 3.822 -1.296 75 . 18050 LLJ
H230 . H230 . . H . . N 0 . . . . no no . . . . 29.289 . 23.344 . 33.947 . 0.756 5.426 -0.526 76 . 18050 LLJ
H131 . H131 . . H . . N 0 . . . . no no . . . . 28.406 . 23.505 . 36.402 . 1.760 3.234 1.212 77 . 18050 LLJ
H231 . H231 . . H . . N 0 . . . . no no . . . . 27.804 . 21.829 . 36.161 . 2.387 4.884 0.981 78 . 18050 LLJ
H132 . H132 . . H . . N 0 . . . . no no . . . . 25.404 . 22.154 . 35.914 . 4.829 4.600 -0.478 79 . 18050 LLJ
H232 . H232 . . H . . N 0 . . . . no no . . . . 25.734 . 23.763 . 36.640 . 4.285 4.129 1.151 80 . 18050 LLJ
HN4 . HN4 . . H . . N 0 . . . . no no . . . . 27.054 . 24.262 . 34.695 . 2.964 2.470 -0.499 81 . 18050 LLJ
HN4A . HN4A . . H . . N 0 . . . . no no . . . . 26.776 . 22.779 . 34.070 . 2.953 3.889 -1.337 82 . 18050 LLJ
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 C1 C2 yes N 1 . 18050 LLJ
2 . SING C1 C3 yes N 2 . 18050 LLJ
3 . SING C1 H1 no N 3 . 18050 LLJ
4 . SING N1 C11 no N 4 . 18050 LLJ
5 . SING N1 C22 no N 5 . 18050 LLJ
6 . SING N1 HN1 no N 6 . 18050 LLJ
7 . SING N1 HN1A no N 7 . 18050 LLJ
8 . SING O1 C23 no N 8 . 18050 LLJ
9 . SING O1 C24 no N 9 . 18050 LLJ
10 . SING C2 C6 yes N 10 . 18050 LLJ
11 . SING C2 C26 no N 11 . 18050 LLJ
12 . SING N2 C25 no N 12 . 18050 LLJ
13 . SING N2 C26 no N 13 . 18050 LLJ
14 . SING N2 H3N2 no N 14 . 18050 LLJ
15 . SING N2 H4N2 no N 15 . 18050 LLJ
16 . SING O2 C29 no N 16 . 18050 LLJ
17 . SING O2 C30 no N 17 . 18050 LLJ
18 . DOUB C3 C4 yes N 18 . 18050 LLJ
19 . SING C3 H3 no N 19 . 18050 LLJ
20 . SING N3 C27 no N 20 . 18050 LLJ
21 . SING N3 C28 no N 21 . 18050 LLJ
22 . SING N3 HN3 no N 22 . 18050 LLJ
23 . SING N3 HN3A no N 23 . 18050 LLJ
24 . SING C4 C5 yes N 24 . 18050 LLJ
25 . SING C4 C7 yes N 25 . 18050 LLJ
26 . SING N4 C31 no N 26 . 18050 LLJ
27 . SING N4 C32 no N 27 . 18050 LLJ
28 . SING N4 HN4 no N 28 . 18050 LLJ
29 . SING N4 HN4A no N 29 . 18050 LLJ
30 . DOUB C5 C6 yes N 30 . 18050 LLJ
31 . SING C5 C10 yes N 31 . 18050 LLJ
32 . SING C6 H6 no N 32 . 18050 LLJ
33 . DOUB C7 C8 yes N 33 . 18050 LLJ
34 . SING C7 H17 no N 34 . 18050 LLJ
35 . SING C8 C9 yes N 35 . 18050 LLJ
36 . SING C8 H18 no N 36 . 18050 LLJ
37 . DOUB C9 C10 yes N 37 . 18050 LLJ
38 . SING C9 C32 no N 38 . 18050 LLJ
39 . SING C10 H10 no N 39 . 18050 LLJ
40 . SING C11 C20 no N 40 . 18050 LLJ
41 . SING C11 H111 no N 41 . 18050 LLJ
42 . SING C11 H211 no N 42 . 18050 LLJ
43 . DOUB C12 C13 yes N 43 . 18050 LLJ
44 . SING C12 C17 yes N 44 . 18050 LLJ
45 . SING C12 H12 no N 45 . 18050 LLJ
46 . SING C13 C14 yes N 46 . 18050 LLJ
47 . SING C13 C27 no N 47 . 18050 LLJ
48 . DOUB C14 C15 yes N 48 . 18050 LLJ
49 . SING C14 H14 no N 49 . 18050 LLJ
50 . SING C15 C16 yes N 50 . 18050 LLJ
51 . SING C15 H15 no N 51 . 18050 LLJ
52 . DOUB C16 C17 yes N 52 . 18050 LLJ
53 . SING C16 C18 yes N 53 . 18050 LLJ
54 . SING C17 C21 yes N 54 . 18050 LLJ
55 . DOUB C18 C19 yes N 55 . 18050 LLJ
56 . SING C18 H18A no N 56 . 18050 LLJ
57 . SING C19 C20 yes N 57 . 18050 LLJ
58 . SING C19 H19 no N 58 . 18050 LLJ
59 . DOUB C20 C21 yes N 59 . 18050 LLJ
60 . SING C21 H21 no N 60 . 18050 LLJ
61 . SING C22 C23 no N 61 . 18050 LLJ
62 . SING C22 H122 no N 62 . 18050 LLJ
63 . SING C22 H222 no N 63 . 18050 LLJ
64 . SING C23 H123 no N 64 . 18050 LLJ
65 . SING C23 H223 no N 65 . 18050 LLJ
66 . SING C24 C25 no N 66 . 18050 LLJ
67 . SING C24 H124 no N 67 . 18050 LLJ
68 . SING C24 H224 no N 68 . 18050 LLJ
69 . SING C25 H125 no N 69 . 18050 LLJ
70 . SING C25 H225 no N 70 . 18050 LLJ
71 . SING C26 H126 no N 71 . 18050 LLJ
72 . SING C26 H226 no N 72 . 18050 LLJ
73 . SING C27 H127 no N 73 . 18050 LLJ
74 . SING C27 H227 no N 74 . 18050 LLJ
75 . SING C28 C29 no N 75 . 18050 LLJ
76 . SING C28 H128 no N 76 . 18050 LLJ
77 . SING C28 H228 no N 77 . 18050 LLJ
78 . SING C29 H129 no N 78 . 18050 LLJ
79 . SING C29 H229 no N 79 . 18050 LLJ
80 . SING C30 C31 no N 80 . 18050 LLJ
81 . SING C30 H130 no N 81 . 18050 LLJ
82 . SING C30 H230 no N 82 . 18050 LLJ
83 . SING C31 H131 no N 83 . 18050 LLJ
84 . SING C31 H231 no N 84 . 18050 LLJ
85 . SING C32 H132 no N 85 . 18050 LLJ
86 . SING C32 H232 no N 86 . 18050 LLJ
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 18050
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_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 DNA_1 'natural abundance' . . 1 $DNA_1 . . 1.5 . . mM . . . . 18050 1
2 DNA_2 'natural abundance' . . 2 $DNA_2 . . 1.5 . . mM . . . . 18050 1
3 2_7-bisnaphthalene 'natural abundance' . . . . . . 1.5 . . mM . . . . 18050 1
4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18050 1
5 D2O 'natural abundance' . . . . . . 10 . . * . . . . 18050 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 18050
_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' 0.06 . M 18050 1
pH 6 . pH 18050 1
pressure 1 . atm 18050 1
temperature 283 . K 18050 1
stop_
save_
############################
# Computer software used #
############################
save_AMBER
_Software.Sf_category software
_Software.Sf_framecode AMBER
_Software.Entry_ID 18050
_Software.ID 1
_Software.Name AMBER
_Software.Version 10.1
_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' . . 18050 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 18050 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 18050
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model UnityPlus
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 18050
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model Unity
_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 18050
_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 UnityPlus . 500 . . . 18050 1
2 Spectrometer_2 Varian Unity . 800 . . . 18050 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 18050
_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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18050 1
2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18050 1
3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18050 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 18050
_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 4.96 internal direct 1 . . . . . . . . . 18050 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 18050
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H TOCSY' . . . 18050 1
2 '2D DQF-COSY' . . . 18050 1
3 '2D 1H-1H NOESY' . . . 18050 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 5.77 . . 1 . . . A 1 DC H1' . 18050 1
2 . 1 1 1 1 DC H2' H 1 2.12 . . 2 . . . A 1 DC H2' . 18050 1
3 . 1 1 1 1 DC H2'' H 1 2.48 . . 2 . . . A 1 DC H2'' . 18050 1
4 . 1 1 1 1 DC H3' H 1 4.75 . . 1 . . . A 1 DC H3' . 18050 1
5 . 1 1 1 1 DC H4' H 1 4.08 . . 1 . . . A 1 DC H4' . 18050 1
6 . 1 1 1 1 DC H5 H 1 5.94 . . 1 . . . A 1 DC H5 . 18050 1
7 . 1 1 1 1 DC H6 H 1 7.70 . . 1 . . . A 1 DC H6 . 18050 1
8 . 1 1 1 1 DC H41 H 1 7.12 . . 2 . . . A 1 DC H41 . 18050 1
9 . 1 1 1 1 DC H42 H 1 8.14 . . 2 . . . A 1 DC H42 . 18050 1
10 . 1 1 2 2 DG H1 H 1 12.90 . . 1 . . . A 2 DG H1 . 18050 1
11 . 1 1 2 2 DG H1' H 1 6.03 . . 1 . . . A 2 DG H1' . 18050 1
12 . 1 1 2 2 DG H2' H 1 2.83 . . 2 . . . A 2 DG H2' . 18050 1
13 . 1 1 2 2 DG H2'' H 1 2.72 . . 2 . . . A 2 DG H2'' . 18050 1
14 . 1 1 2 2 DG H3' H 1 4.87 . . 1 . . . A 2 DG H3' . 18050 1
15 . 1 1 2 2 DG H4' H 1 4.39 . . 1 . . . A 2 DG H4' . 18050 1
16 . 1 1 2 2 DG H8 H 1 8.02 . . 1 . . . A 2 DG H8 . 18050 1
17 . 1 1 2 2 DG P P 31 -4.67 . . 1 . . . A 2 DG P . 18050 1
18 . 1 1 3 3 DT H1' H 1 6.03 . . 1 . . . A 3 DT H1' . 18050 1
19 . 1 1 3 3 DT H2' H 1 2.47 . . 2 . . . A 3 DT H2' . 18050 1
20 . 1 1 3 3 DT H2'' H 1 2.12 . . 2 . . . A 3 DT H2'' . 18050 1
21 . 1 1 3 3 DT H3 H 1 13.72 . . 1 . . . A 3 DT H3 . 18050 1
22 . 1 1 3 3 DT H3' H 1 4.88 . . 1 . . . A 3 DT H3' . 18050 1
23 . 1 1 3 3 DT H4' H 1 4.25 . . 1 . . . A 3 DT H4' . 18050 1
24 . 1 1 3 3 DT H6 H 1 7.27 . . 1 . . . A 3 DT H6 . 18050 1
25 . 1 1 3 3 DT H71 H 1 1.40 . . 1 . . . A 3 DT H7 . 18050 1
26 . 1 1 3 3 DT H72 H 1 1.40 . . 1 . . . A 3 DT H7 . 18050 1
27 . 1 1 3 3 DT H73 H 1 1.40 . . 1 . . . A 3 DT H7 . 18050 1
28 . 1 1 3 3 DT P P 31 -4.63 . . 1 . . . A 3 DT P . 18050 1
29 . 1 1 4 4 DC H1' H 1 5.62 . . 1 . . . A 4 DC H1' . 18050 1
30 . 1 1 4 4 DC H2' H 1 2.04 . . 2 . . . A 4 DC H2' . 18050 1
31 . 1 1 4 4 DC H2'' H 1 2.13 . . 2 . . . A 4 DC H2'' . 18050 1
32 . 1 1 4 4 DC H3' H 1 4.73 . . 1 . . . A 4 DC H3' . 18050 1
33 . 1 1 4 4 DC H4' H 1 4.15 . . 1 . . . A 4 DC H4' . 18050 1
34 . 1 1 4 4 DC H5 H 1 5.50 . . 1 . . . A 4 DC H5 . 18050 1
35 . 1 1 4 4 DC H6 H 1 7.26 . . 1 . . . A 4 DC H6 . 18050 1
36 . 1 1 4 4 DC H41 H 1 6.90 . . 2 . . . A 4 DC H41 . 18050 1
37 . 1 1 4 4 DC H42 H 1 8.50 . . 2 . . . A 4 DC H42 . 18050 1
38 . 1 1 4 4 DC P P 31 -4.88 . . 1 . . . A 4 DC P . 18050 1
39 . 1 1 5 5 DG H1 H 1 11.63 . . 1 . . . A 5 DG H1 . 18050 1
40 . 1 1 5 5 DG H1' H 1 6.07 . . 1 . . . A 5 DG H1' . 18050 1
41 . 1 1 5 5 DG H2' H 1 2.57 . . 2 . . . A 5 DG H2' . 18050 1
42 . 1 1 5 5 DG H2'' H 1 2.86 . . 2 . . . A 5 DG H2'' . 18050 1
43 . 1 1 5 5 DG H3' H 1 5.10 . . 1 . . . A 5 DG H3' . 18050 1
44 . 1 1 5 5 DG H8 H 1 7.91 . . 1 . . . A 5 DG H8 . 18050 1
45 . 1 1 6 6 DT H1' H 1 5.50 . . 1 . . . A 6 DT H1' . 18050 1
46 . 1 1 6 6 DT H2' H 1 1.50 . . 2 . . . A 6 DT H2' . 18050 1
47 . 1 1 6 6 DT H2'' H 1 2.12 . . 2 . . . A 6 DT H2'' . 18050 1
48 . 1 1 6 6 DT H3' H 1 4.75 . . 1 . . . A 6 DT H3' . 18050 1
49 . 1 1 6 6 DT H4' H 1 4.17 . . 1 . . . A 6 DT H4' . 18050 1
50 . 1 1 6 6 DT H6 H 1 7.16 . . 1 . . . A 6 DT H6 . 18050 1
51 . 1 1 6 6 DT H71 H 1 1.40 . . 1 . . . A 6 DT H7 . 18050 1
52 . 1 1 6 6 DT H72 H 1 1.40 . . 1 . . . A 6 DT H7 . 18050 1
53 . 1 1 6 6 DT H73 H 1 1.40 . . 1 . . . A 6 DT H7 . 18050 1
54 . 1 1 7 7 DA H1' H 1 6.04 . . 1 . . . A 7 DA H1' . 18050 1
55 . 1 1 7 7 DA H2' H 1 2.89 . . 2 . . . A 7 DA H2' . 18050 1
56 . 1 1 7 7 DA H2'' H 1 2.89 . . 2 . . . A 7 DA H2'' . 18050 1
57 . 1 1 7 7 DA H3' H 1 4.88 . . 1 . . . A 7 DA H3' . 18050 1
58 . 1 1 7 7 DA H4' H 1 4.31 . . 1 . . . A 7 DA H4' . 18050 1
59 . 1 1 7 7 DA H8 H 1 7.88 . . 1 . . . A 7 DA H8 . 18050 1
60 . 1 1 7 7 DA P P 31 -4.23 . . 1 . . . A 7 DA P . 18050 1
61 . 1 1 8 8 DG H1 H 1 12.44 . . 1 . . . A 8 DG H1 . 18050 1
62 . 1 1 8 8 DG H1' H 1 5.95 . . 1 . . . A 8 DG H1' . 18050 1
63 . 1 1 8 8 DG H2' H 1 2.57 . . 2 . . . A 8 DG H2' . 18050 1
64 . 1 1 8 8 DG H2'' H 1 2.75 . . 2 . . . A 8 DG H2'' . 18050 1
65 . 1 1 8 8 DG H3' H 1 4.47 . . 1 . . . A 8 DG H3' . 18050 1
66 . 1 1 8 8 DG H4' H 1 4.23 . . 1 . . . A 8 DG H4' . 18050 1
67 . 1 1 8 8 DG H8 H 1 7.80 . . 1 . . . A 8 DG H8 . 18050 1
68 . 1 1 8 8 DG P P 31 -4.91 . . 1 . . . A 8 DG P . 18050 1
69 . 1 1 9 9 DT H1' H 1 5.90 . . 1 . . . A 9 DT H1' . 18050 1
70 . 1 1 9 9 DT H2' H 1 2.12 . . 2 . . . A 9 DT H2' . 18050 1
71 . 1 1 9 9 DT H2'' H 1 2.50 . . 2 . . . A 9 DT H2'' . 18050 1
72 . 1 1 9 9 DT H3 H 1 13.72 . . 1 . . . A 9 DT H3 . 18050 1
73 . 1 1 9 9 DT H3' H 1 4.91 . . 1 . . . A 9 DT H3' . 18050 1
74 . 1 1 9 9 DT H4' H 1 4.25 . . 1 . . . A 9 DT H4' . 18050 1
75 . 1 1 9 9 DT H6 H 1 7.25 . . 1 . . . A 9 DT H6 . 18050 1
76 . 1 1 9 9 DT H71 H 1 1.34 . . 1 . . . A 9 DT H7 . 18050 1
77 . 1 1 9 9 DT H72 H 1 1.34 . . 1 . . . A 9 DT H7 . 18050 1
78 . 1 1 9 9 DT H73 H 1 1.34 . . 1 . . . A 9 DT H7 . 18050 1
79 . 1 1 10 10 DG H1 H 1 12.89 . . 1 . . . A 10 DG H1 . 18050 1
80 . 1 1 10 10 DG H1' H 1 5.96 . . 1 . . . A 10 DG H1' . 18050 1
81 . 1 1 10 10 DG H2' H 1 2.75 . . 2 . . . A 10 DG H2' . 18050 1
82 . 1 1 10 10 DG H2'' H 1 2.65 . . 2 . . . A 10 DG H2'' . 18050 1
83 . 1 1 10 10 DG H3' H 1 5.01 . . 1 . . . A 10 DG H3' . 18050 1
84 . 1 1 10 10 DG H4' H 1 4.38 . . 1 . . . A 10 DG H4' . 18050 1
85 . 1 1 10 10 DG H8 H 1 7.92 . . 1 . . . A 10 DG H8 . 18050 1
86 . 1 1 10 10 DG P P 31 -4.82 . . 1 . . . A 10 DG P . 18050 1
87 . 1 1 11 11 DC H1' H 1 6.21 . . 1 . . . A 11 DC H1' . 18050 1
88 . 1 1 11 11 DC H2' H 1 2.18 . . 2 . . . A 11 DC H2' . 18050 1
89 . 1 1 11 11 DC H2'' H 1 2.18 . . 2 . . . A 11 DC H2'' . 18050 1
90 . 1 1 11 11 DC H3' H 1 4.51 . . 1 . . . A 11 DC H3' . 18050 1
91 . 1 1 11 11 DC H4' H 1 4.14 . . 1 . . . A 11 DC H4' . 18050 1
92 . 1 1 11 11 DC H5 H 1 5.48 . . 1 . . . A 11 DC H5 . 18050 1
93 . 1 1 11 11 DC H6 H 1 7.48 . . 1 . . . A 11 DC H6 . 18050 1
94 . 1 1 11 11 DC H41 H 1 6.77 . . 2 . . . A 11 DC H41 . 18050 1
95 . 1 1 11 11 DC H42 H 1 8.26 . . 2 . . . A 11 DC H42 . 18050 1
96 . 1 1 11 11 DC P P 31 -4.58 . . 1 . . . A 11 DC P . 18050 1
97 . 2 2 1 1 DG H1 H 1 13.10 . . 1 . . . . 12 DG H1 . 18050 1
98 . 2 2 1 1 DG H1' H 1 5.99 . . 1 . . . . 12 DG H1' . 18050 1
99 . 2 2 1 1 DG H2' H 1 2.66 . . 2 . . . . 12 DG H2' . 18050 1
100 . 2 2 1 1 DG H2'' H 1 2.80 . . 2 . . . . 12 DG H2'' . 18050 1
101 . 2 2 1 1 DG H3' H 1 4.85 . . 1 . . . . 12 DG H3' . 18050 1
102 . 2 2 1 1 DG H4' H 1 4.24 . . 1 . . . . 12 DG H4' . 18050 1
103 . 2 2 1 1 DG H8 H 1 7.97 . . 1 . . . . 12 DG H8 . 18050 1
104 . 2 2 2 2 DC H1' H 1 5.69 . . 1 . . . . 13 DC H1' . 18050 1
105 . 2 2 2 2 DC H2' H 1 2.19 . . 2 . . . . 13 DC H2' . 18050 1
106 . 2 2 2 2 DC H2'' H 1 2.47 . . 2 . . . . 13 DC H2'' . 18050 1
107 . 2 2 2 2 DC H3' H 1 4.90 . . 1 . . . . 13 DC H3' . 18050 1
108 . 2 2 2 2 DC H4' H 1 4.23 . . 1 . . . . 13 DC H4' . 18050 1
109 . 2 2 2 2 DC H5 H 1 5.43 . . 1 . . . . 13 DC H5 . 18050 1
110 . 2 2 2 2 DC H6 H 1 7.48 . . 1 . . . . 13 DC H6 . 18050 1
111 . 2 2 2 2 DC H41 H 1 6.59 . . 2 . . . . 13 DC H41 . 18050 1
112 . 2 2 2 2 DC H42 H 1 8.48 . . 2 . . . . 13 DC H42 . 18050 1
113 . 2 2 3 3 DA H1' H 1 6.22 . . 1 . . . . 14 DA H1' . 18050 1
114 . 2 2 3 3 DA H2 H 1 7.77 . . 1 . . . . 14 DA H2 . 18050 1
115 . 2 2 3 3 DA H2' H 1 2.71 . . 2 . . . . 14 DA H2' . 18050 1
116 . 2 2 3 3 DA H2'' H 1 2.85 . . 2 . . . . 14 DA H2'' . 18050 1
117 . 2 2 3 3 DA H3' H 1 5.08 . . 1 . . . . 14 DA H3' . 18050 1
118 . 2 2 3 3 DA H4' H 1 4.44 . . 1 . . . . 14 DA H4' . 18050 1
119 . 2 2 3 3 DA H8 H 1 8.25 . . 1 . . . . 14 DA H8 . 18050 1
120 . 2 2 4 4 DC H1' H 1 5.78 . . 1 . . . . 15 DC H1' . 18050 1
121 . 2 2 4 4 DC H2' H 1 2.32 . . 2 . . . . 15 DC H2' . 18050 1
122 . 2 2 4 4 DC H2'' H 1 1.72 . . 2 . . . . 15 DC H2'' . 18050 1
123 . 2 2 4 4 DC H3' H 1 4.70 . . 1 . . . . 15 DC H3' . 18050 1
124 . 2 2 4 4 DC H4' H 1 4.28 . . 1 . . . . 15 DC H4' . 18050 1
125 . 2 2 4 4 DC H5 H 1 5.07 . . 1 . . . . 15 DC H5 . 18050 1
126 . 2 2 4 4 DC H6 H 1 7.15 . . 1 . . . . 15 DC H6 . 18050 1
127 . 2 2 4 4 DC H41 H 1 6.65 . . 2 . . . . 15 DC H41 . 18050 1
128 . 2 2 4 4 DC H42 H 1 8.02 . . 2 . . . . 15 DC H42 . 18050 1
129 . 2 2 5 5 DT H1' H 1 6.10 . . 1 . . . . 16 DT H1' . 18050 1
130 . 2 2 5 5 DT H2' H 1 2.20 . . 2 . . . . 16 DT H2' . 18050 1
131 . 2 2 5 5 DT H2'' H 1 2.40 . . 2 . . . . 16 DT H2'' . 18050 1
132 . 2 2 5 5 DT H3 H 1 12.82 . . 1 . . . . 16 DT H3 . 18050 1
133 . 2 2 5 5 DT H3' H 1 4.75 . . 1 . . . . 16 DT H3' . 18050 1
134 . 2 2 5 5 DT H4' H 1 4.24 . . 1 . . . . 16 DT H4' . 18050 1
135 . 2 2 5 5 DT H6 H 1 7.11 . . 1 . . . . 16 DT H6 . 18050 1
136 . 2 2 5 5 DT H71 H 1 1.11 . . 1 . . . . 16 DT H7 . 18050 1
137 . 2 2 5 5 DT H72 H 1 1.11 . . 1 . . . . 16 DT H7 . 18050 1
138 . 2 2 5 5 DT H73 H 1 1.11 . . 1 . . . . 16 DT H7 . 18050 1
139 . 2 2 6 6 DT H1' H 1 5.97 . . 1 . . . . 17 DT H1' . 18050 1
140 . 2 2 6 6 DT H2' H 1 2.42 . . 2 . . . . 17 DT H2' . 18050 1
141 . 2 2 6 6 DT H2'' H 1 2.55 . . 2 . . . . 17 DT H2'' . 18050 1
142 . 2 2 6 6 DT H3' H 1 5.04 . . 1 . . . . 17 DT H3' . 18050 1
143 . 2 2 6 6 DT H4' H 1 4.12 . . 1 . . . . 17 DT H4' . 18050 1
144 . 2 2 6 6 DT H6 H 1 7.89 . . 1 . . . . 17 DT H6 . 18050 1
145 . 2 2 6 6 DT H71 H 1 2.04 . . 1 . . . . 17 DT H7 . 18050 1
146 . 2 2 6 6 DT H72 H 1 2.04 . . 1 . . . . 17 DT H7 . 18050 1
147 . 2 2 6 6 DT H73 H 1 2.04 . . 1 . . . . 17 DT H7 . 18050 1
148 . 2 2 7 7 DC H1' H 1 5.42 . . 1 . . . . 18 DC H1' . 18050 1
149 . 2 2 7 7 DC H2' H 1 2.19 . . 2 . . . . 18 DC H2' . 18050 1
150 . 2 2 7 7 DC H2'' H 1 2.37 . . 2 . . . . 18 DC H2'' . 18050 1
151 . 2 2 7 7 DC H3' H 1 4.76 . . 1 . . . . 18 DC H3' . 18050 1
152 . 2 2 7 7 DC H4' H 1 4.22 . . 1 . . . . 18 DC H4' . 18050 1
153 . 2 2 7 7 DC H5 H 1 5.92 . . 1 . . . . 18 DC H5 . 18050 1
154 . 2 2 7 7 DC H6 H 1 7.65 . . 1 . . . . 18 DC H6 . 18050 1
155 . 2 2 7 7 DC H41 H 1 6.95 . . 2 . . . . 18 DC H41 . 18050 1
156 . 2 2 7 7 DC H42 H 1 7.84 . . 2 . . . . 18 DC H42 . 18050 1
157 . 2 2 8 8 DG H1 H 1 12.71 . . 1 . . . . 19 DG H1 . 18050 1
158 . 2 2 8 8 DG H1' H 1 5.54 . . 1 . . . . 19 DG H1' . 18050 1
159 . 2 2 8 8 DG H2' H 1 2.73 . . 2 . . . . 19 DG H2' . 18050 1
160 . 2 2 8 8 DG H2'' H 1 2.78 . . 2 . . . . 19 DG H2'' . 18050 1
161 . 2 2 8 8 DG H3' H 1 5.03 . . 1 . . . . 19 DG H3' . 18050 1
162 . 2 2 8 8 DG H4' H 1 4.37 . . 1 . . . . 19 DG H4' . 18050 1
163 . 2 2 8 8 DG H8 H 1 7.92 . . 1 . . . . 19 DG H8 . 18050 1
164 . 2 2 9 9 DA H1' H 1 6.25 . . 1 . . . . 20 DA H1' . 18050 1
165 . 2 2 9 9 DA H2 H 1 7.88 . . 1 . . . . 20 DA H2 . 18050 1
166 . 2 2 9 9 DA H2' H 1 2.70 . . 2 . . . . 20 DA H2' . 18050 1
167 . 2 2 9 9 DA H2'' H 1 2.91 . . 2 . . . . 20 DA H2'' . 18050 1
168 . 2 2 9 9 DA H3' H 1 5.06 . . 1 . . . . 20 DA H3' . 18050 1
169 . 2 2 9 9 DA H4' H 1 4.49 . . 1 . . . . 20 DA H4' . 18050 1
170 . 2 2 9 9 DA H8 H 1 8.23 . . 1 . . . . 20 DA H8 . 18050 1
171 . 2 2 9 9 DA P P 31 -4.76 . . 1 . . . . 20 DA P . 18050 1
172 . 2 2 10 10 DC H1' H 1 5.63 . . 1 . . . . 21 DC H1' . 18050 1
173 . 2 2 10 10 DC H2' H 1 1.87 . . 2 . . . . 21 DC H2' . 18050 1
174 . 2 2 10 10 DC H2'' H 1 2.30 . . 2 . . . . 21 DC H2'' . 18050 1
175 . 2 2 10 10 DC H3' H 1 4.83 . . 1 . . . . 21 DC H3' . 18050 1
176 . 2 2 10 10 DC H4' H 1 4.26 . . 1 . . . . 21 DC H4' . 18050 1
177 . 2 2 10 10 DC H5 H 1 5.30 . . 1 . . . . 21 DC H5 . 18050 1
178 . 2 2 10 10 DC H6 H 1 7.26 . . 1 . . . . 21 DC H6 . 18050 1
179 . 2 2 10 10 DC H41 H 1 6.75 . . 2 . . . . 21 DC H41 . 18050 1
180 . 2 2 10 10 DC H42 H 1 8.37 . . 2 . . . . 21 DC H42 . 18050 1
181 . 2 2 11 11 DG H1 H 1 12.90 . . 1 . . . . 22 DG H1 . 18050 1
182 . 2 2 11 11 DG H1' H 1 6.16 . . 1 . . . . 22 DG H1' . 18050 1
183 . 2 2 11 11 DG H2' H 1 2.62 . . 2 . . . . 22 DG H2' . 18050 1
184 . 2 2 11 11 DG H2'' H 1 2.36 . . 2 . . . . 22 DG H2'' . 18050 1
185 . 2 2 11 11 DG H3' H 1 4.67 . . 1 . . . . 22 DG H3' . 18050 1
186 . 2 2 11 11 DG H4' H 1 4.19 . . 1 . . . . 22 DG H4' . 18050 1
187 . 2 2 11 11 DG H8 H 1 7.92 . . 1 . . . . 22 DG H8 . 18050 1
188 . 2 2 11 11 DG P P 31 -4.56 . . 1 . . . . 22 DG P . 18050 1
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