data_5776
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5776
_Entry.Title
;
sPrODN1:RNA [5'-R(AAAGGAGGA)-3'/5'-D(CXXXXXX)-3']
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2003-03-16
_Entry.Accession_date 2003-03-16
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 B. Znosko . M. . 5776
2 T. Barnes . W. III 5776
3 T. Krugh . R. . 5776
4 D. Turner . H. . 5776
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 2 5776
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 140 5776
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 . . 2003-06-09 . original author 'original release' 5776
1 . . 2010-07-16 . update BMRB 'update DNA residue label to two-letter code' 5776
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 5775 'unmodified DNA:RNA duplex' 5776
BMRB 5777 'modified PODN:RNA duplex' 5776
PDB 1NTS 'BMRB Entry Tracking System' 5776
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5776
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title
;
NMR Studies of DNA Single Strands and DNA:RNA Hybrids With and Without
1-Propynylation at C5 of Oligopyrimidines
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Am. Chem. Soc.'
_Citation.Journal_name_full .
_Citation.Journal_volume 125
_Citation.Journal_issue .
_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 6090
_Citation.Page_last 6097
_Citation.Year 2003
_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 B. Znosko . M. . 5776 1
2 T. Barnes . W. III 5776 1
3 T. Krugh . R. . 5776 1
4 D. Turner . H. . 5776 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
DNA 5776 1
hybrid 5776 1
propynyl 5776 1
RNA 5776 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_Hybrid
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_Hybrid
_Assembly.Entry_ID 5776
_Assembly.ID 1
_Assembly.Name sPrODN1:RNA
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not present'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
duplex 5776 1
stop_
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'RNA chain' 1 $RNA . . . native . . . . . 5776 1
2 'sPrODN1 chain' 2 $DNA . . . native . . . . . 5776 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
. PDB 1NTS . . . . . . 5776 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
sPrODN1:RNA system 5776 1
'sPrODN1:RNA hybrid' abbreviation 5776 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_RNA
_Entity.Sf_category entity
_Entity.Sf_framecode RNA
_Entity.Entry_ID 5776
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'sPrODN1 chain'
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code UAAAGGAGGAG
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 11
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'sPrODN1 chain' abbreviation 5776 1
'sPrODN1 chain' common 5776 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . U . 5776 1
2 . A . 5776 1
3 . A . 5776 1
4 . A . 5776 1
5 . G . 5776 1
6 . G . 5776 1
7 . A . 5776 1
8 . G . 5776 1
9 . G . 5776 1
10 . A . 5776 1
11 . G . 5776 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
. U 1 1 5776 1
. A 2 2 5776 1
. A 3 3 5776 1
. A 4 4 5776 1
. G 5 5 5776 1
. G 6 6 5776 1
. A 7 7 5776 1
. G 8 8 5776 1
. G 9 9 5776 1
. A 10 10 5776 1
. G 11 11 5776 1
stop_
save_
save_DNA
_Entity.Sf_category entity
_Entity.Sf_framecode DNA
_Entity.Entry_ID 5776
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name 'DNA chain'
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polydeoxyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code CXXXXXX
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 7
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'DNA chain' abbreviation 5776 2
'DNA chain' common 5776 2
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . DC . 5776 2
2 . 5PC . 5776 2
3 . PDU . 5776 2
4 . 5PC . 5776 2
5 . 5PC . 5776 2
6 . PDU . 5776 2
7 . PDU . 5776 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
. DC 1 1 5776 2
. 5PC 2 2 5776 2
. PDU 3 3 5776 2
. 5PC 4 4 5776 2
. 5PC 5 5 5776 2
. PDU 6 6 5776 2
. PDU 7 7 5776 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 5776
_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 $RNA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'not applicable' . . 5776 1
2 2 $DNA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'not applicable' . . 5776 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 5776
_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 $RNA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5776 1
2 2 $DNA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5776 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_PDU
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_PDU
_Chem_comp.Entry_ID 5776
_Chem_comp.ID PDU
_Chem_comp.Provenance .
_Chem_comp.Name 5(1-PROPYNYL)-2'-DEOXYURIDINE-5-MONOPHOSPHATE
_Chem_comp.Type 'DNA linking'
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code PDU
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code U
_Chem_comp.Three_letter_code PDU
_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 DU
_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 no
_Chem_comp.Formula 'C12 H19 N2 O8 P'
_Chem_comp.Formula_weight 350.262
_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 1P3X
_Chem_comp.Processing_site PDBE
_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 Thu Jun 16 11:37:45 2011
;
_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
CCCC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 5776 PDU
CCCC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES CACTVS 3.341 5776 PDU
CCCC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 5776 PDU
CCCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5776 PDU
InChI=1S/C12H19N2O8P/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,2-4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1 InChI InChI 1.03 5776 PDU
MCQFLTGFZQKDHC-IVZWLZJFSA-N InChIKey InChI 1.03 5776 PDU
O=C1NC(=O)N(C=C1CCC)C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 5776 PDU
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'2'-deoxy-5-propyluridine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 5776 PDU
'[(2R,3S,5R)-5-(2,4-dioxo-5-propyl-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5776 PDU
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
OP3 . OP3 . . O . . N 0 . . . . no yes . . . . -0.326 . 11.391 . 3.961 . 2.738 -0.521 -4.968 1 . 5776 PDU
P . P . . P . . N 0 . . . . no no . . . . 1.020 . 11.691 . 3.054 . 1.345 0.126 -4.487 2 . 5776 PDU
OP1 . OP1 . . O . . N 0 . . . . no no . . . . 1.721 . 12.834 . 3.687 . 1.573 1.524 -4.057 3 . 5776 PDU
OP2 . OP2 . . O . . N 0 . . . . no no . . . . 0.582 . 11.825 . 1.647 . 0.294 0.104 -5.706 4 . 5776 PDU
O5' . O5' . . O . . N 0 . . . . no no . . . . 2.048 . 10.406 . 3.133 . 0.755 -0.724 -3.254 5 . 5776 PDU
C5' . C5' . . C . . N 0 . . . . no no . . . . 1.591 . 9.163 . 3.678 . -0.474 -0.103 -2.874 6 . 5776 PDU
C4' . C4' . . C . . R 0 . . . . no no . . . . 2.528 . 8.011 . 4.010 . -1.090 -0.866 -1.700 7 . 5776 PDU
O4' . O4' . . O . . N 0 . . . . no no . . . . 1.717 . 6.998 . 4.676 . -0.260 -0.754 -0.523 8 . 5776 PDU
C3' . C3' . . C . . S 0 . . . . no no . . . . 3.183 . 7.373 . 2.808 . -2.428 -0.214 -1.267 9 . 5776 PDU
O3' . O3' . . O . . N 0 . . . . no no . . . . 4.540 . 6.989 . 3.080 . -3.517 -0.718 -2.043 10 . 5776 PDU
C2' . C2' . . C . . N 0 . . . . no no . . . . 2.318 . 6.165 . 2.681 . -2.545 -0.666 0.208 11 . 5776 PDU
C1' . C1' . . C . . R 0 . . . . no no . . . . 1.906 . 5.711 . 4.066 . -1.102 -1.028 0.609 12 . 5776 PDU
N1 . N1 . . N . . N 0 . . . . no no . . . . 0.664 . 4.890 . 3.874 . -0.682 -0.212 1.751 13 . 5776 PDU
C2 . C2 . . C . . N 0 . . . . no no . . . . 0.597 . 3.545 . 4.294 . -0.666 1.128 1.642 14 . 5776 PDU
O2 . O2 . . O . . N 0 . . . . no no . . . . 1.535 . 2.975 . 4.847 . -1.001 1.648 0.596 15 . 5776 PDU
N3 . N3 . . N . . N 0 . . . . no no . . . . -0.614 . 2.875 . 4.049 . -0.286 1.901 2.676 16 . 5776 PDU
C4 . C4 . . C . . N 0 . . . . no no . . . . -1.721 . 3.433 . 3.440 . 0.083 1.340 3.845 17 . 5776 PDU
O4 . O4 . . O . . N 0 . . . . no no . . . . -2.740 . 2.768 . 3.262 . 0.427 2.039 4.781 18 . 5776 PDU
C5 . C5 . . C . . N 0 . . . . no no . . . . -1.557 . 4.817 . 3.050 . 0.075 -0.070 3.971 19 . 5776 PDU
C5A . C5A . . C . . N 0 . . . . no no . . . . -2.658 . 5.457 . 2.396 . 0.488 -0.722 5.265 20 . 5776 PDU
C5B . C5B . . C . . N 0 . . . . no no . . . . -3.619 . 5.948 . 1.895 . 1.993 -0.998 5.241 21 . 5776 PDU
C5M . C5M . . C . . N 0 . . . . no no . . . . -4.841 . 6.513 . 1.336 . 2.411 -1.661 6.555 22 . 5776 PDU
C6 . C6 . . C . . N 0 . . . . no no . . . . -0.405 . 5.489 . 3.266 . -0.310 -0.821 2.919 23 . 5776 PDU
HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . -0.775 . 10.658 . 3.555 . 3.057 0.017 -5.705 24 . 5776 PDU
HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 1.356 . 11.997 . 1.125 . 0.174 -0.822 -5.954 25 . 5776 PDU
H5' . H5' . . H . . N 0 . . . . no no . . . . 0.862 . 8.733 . 2.987 . -1.163 -0.116 -3.718 26 . 5776 PDU
H5'' . H5'' . . H . . N 0 . . . . no no . . . . 1.239 . 9.437 . 4.670 . -0.283 0.928 -2.577 27 . 5776 PDU
H4' . H4' . . H . . N 0 . . . . no no . . . . 3.318 . 8.305 . 4.688 . -1.241 -1.914 -1.962 28 . 5776 PDU
H3' . H3' . . H . . N 0 . . . . no no . . . . 2.998 . 8.026 . 1.941 . -2.372 0.871 -1.338 29 . 5776 PDU
HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 4.952 . 6.587 . 2.323 . -4.325 -0.346 -1.664 30 . 5776 PDU
H2'' . H2'' . . H . . N 0 . . . . no no . . . . 2.752 . 5.310 . 2.243 . -2.920 0.148 0.828 31 . 5776 PDU
H2' . H2' . . H . . N 0 . . . . no no . . . . 1.547 . 6.514 . 2.019 . -3.194 -1.538 0.290 32 . 5776 PDU
H1' . H1' . . H . . N 0 . . . . no no . . . . 2.703 . 5.189 . 4.621 . -1.043 -2.085 0.867 33 . 5776 PDU
H3 . H3 . . H . . N 0 . . . . no no . . . . -0.727 . 1.897 . 4.326 . -0.280 2.866 2.581 34 . 5776 PDU
H5A1 . H5A1 . . H . . N 0 . . . . no no . . . . -2.258 . 6.463 . 2.663 . -0.051 -1.662 5.386 35 . 5776 PDU
H5A2 . H5A2 . . H . . N 0 . . . . no no . . . . -2.266 . 5.155 . 1.396 . 0.253 -0.059 6.098 36 . 5776 PDU
H5B1 . H5B1 . . H . . N 0 . . . . no no . . . . -3.175 . 6.965 . 2.000 . 2.532 -0.059 5.120 37 . 5776 PDU
H5B2 . H5B2 . . H . . N 0 . . . . no no . . . . -3.340 . 5.522 . 0.902 . 2.227 -1.661 4.408 38 . 5776 PDU
H71 . H71 . . H . . N 0 . . . . no no . . . . -5.204 . 7.298 . 2.001 . 3.483 -1.857 6.537 39 . 5776 PDU
H72 . H72 . . H . . N 0 . . . . no no . . . . -5.598 . 5.731 . 1.286 . 2.177 -0.997 7.387 40 . 5776 PDU
H73 . H73 . . H . . N 0 . . . . no no . . . . -4.651 . 6.911 . 0.340 . 1.872 -2.600 6.676 41 . 5776 PDU
H6 . H6 . . H . . N 0 . . . . no no . . . . -0.290 . 6.533 . 2.946 . -0.326 -1.898 2.998 42 . 5776 PDU
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 OP3 P no N 1 . 5776 PDU
2 . SING OP3 HOP3 no N 2 . 5776 PDU
3 . DOUB P OP1 no N 3 . 5776 PDU
4 . SING P OP2 no N 4 . 5776 PDU
5 . SING P O5' no N 5 . 5776 PDU
6 . SING OP2 HOP2 no N 6 . 5776 PDU
7 . SING O5' C5' no N 7 . 5776 PDU
8 . SING C5' C4' no N 8 . 5776 PDU
9 . SING C5' H5' no N 9 . 5776 PDU
10 . SING C5' H5'' no N 10 . 5776 PDU
11 . SING C4' O4' no N 11 . 5776 PDU
12 . SING C4' C3' no N 12 . 5776 PDU
13 . SING C4' H4' no N 13 . 5776 PDU
14 . SING O4' C1' no N 14 . 5776 PDU
15 . SING C3' O3' no N 15 . 5776 PDU
16 . SING C3' C2' no N 16 . 5776 PDU
17 . SING C3' H3' no N 17 . 5776 PDU
18 . SING O3' HO3' no N 18 . 5776 PDU
19 . SING C2' C1' no N 19 . 5776 PDU
20 . SING C2' H2'' no N 20 . 5776 PDU
21 . SING C2' H2' no N 21 . 5776 PDU
22 . SING C1' N1 no N 22 . 5776 PDU
23 . SING C1' H1' no N 23 . 5776 PDU
24 . SING N1 C2 no N 24 . 5776 PDU
25 . SING N1 C6 no N 25 . 5776 PDU
26 . DOUB C2 O2 no N 26 . 5776 PDU
27 . SING C2 N3 no N 27 . 5776 PDU
28 . SING N3 C4 no N 28 . 5776 PDU
29 . SING N3 H3 no N 29 . 5776 PDU
30 . DOUB C4 O4 no N 30 . 5776 PDU
31 . SING C4 C5 no N 31 . 5776 PDU
32 . SING C5 C5A no N 32 . 5776 PDU
33 . DOUB C5 C6 no N 33 . 5776 PDU
34 . SING C5A C5B no N 34 . 5776 PDU
35 . SING C5A H5A1 no N 35 . 5776 PDU
36 . SING C5A H5A2 no N 36 . 5776 PDU
37 . SING C5B C5M no N 37 . 5776 PDU
38 . SING C5B H5B1 no N 38 . 5776 PDU
39 . SING C5B H5B2 no N 39 . 5776 PDU
40 . SING C5M H71 no N 40 . 5776 PDU
41 . SING C5M H72 no N 41 . 5776 PDU
42 . SING C5M H73 no N 42 . 5776 PDU
43 . SING C6 H6 no N 43 . 5776 PDU
stop_
save_
save_chem_comp_5PC
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_5PC
_Chem_comp.Entry_ID 5776
_Chem_comp.ID 5PC
_Chem_comp.Provenance .
_Chem_comp.Name 5(1-PROPYNYL)-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
_Chem_comp.Type 'DNA linking'
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code 5PC
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2003-03-11
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code C
_Chem_comp.Three_letter_code 5PC
_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 DC
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C12 H16 N3 O7 P'
_Chem_comp.Formula_weight 345.245
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag yes
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_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 Thu Jun 16 11:39:13 2011
;
_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
CC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N SMILES_CANONICAL CACTVS 3.341 5776 5PC
CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N SMILES CACTVS 3.341 5776 5PC
CC#CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 5776 5PC
CC#CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5776 5PC
InChI=1S/C12H16N3O7P/c1-2-3-7-5-15(12(17)14-11(7)13)10-4-8(16)9(22-10)6-21-23(18,19)20/h5,8-10,16H,4,6H2,1H3,(H2,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1 InChI InChI 1.03 5776 5PC
JMXAJBGSEDAXSC-IVZWLZJFSA-N InChIKey InChI 1.03 5776 5PC
O=C1N=C(N)C(C#CC)=CN1C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 5776 5PC
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'2'-deoxy-5-prop-1-yn-1-ylcytidine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 5776 5PC
'[(2R,3S,5R)-5-(4-amino-2-oxo-5-prop-1-ynyl-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5776 5PC
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
OP3 . OP3 . . O . . N 0 . . . . no yes . . . . . . . . . . -3.912 -2.311 1.636 1 . 5776 5PC
P . P . . P . . N 0 . . . . no no . . . . 0.797 . -6.110 . -10.274 . -3.968 -1.665 3.118 2 . 5776 5PC
OP1 . OP1 . . O . . N 0 . . . . no no . . . . 0.039 . -5.056 . -10.977 . -4.406 -2.599 4.208 3 . 5776 5PC
OP2 . OP2 . . O . . N 0 . . . . no no . . . . 1.333 . -7.259 . -11.041 . -4.901 -0.360 2.920 4 . 5776 5PC
C5' . C5' . . C . . N 0 . . . . no no . . . . 0.304 . -7.807 . -8.252 . -2.005 -0.136 2.327 5 . 5776 5PC
O5' . O5' . . O . . N 0 . . . . no no . . . . -0.104 . -6.688 . -9.047 . -2.493 -1.028 3.315 6 . 5776 5PC
C4' . C4' . . C . . R 0 . . . . no no . . . . -0.593 . -8.011 . -7.019 . -0.611 0.328 2.728 7 . 5776 5PC
O4' . O4' . . O . . N 0 . . . . no no . . . . -0.533 . -6.960 . -6.073 . 0.247 -0.829 2.764 8 . 5776 5PC
C3' . C3' . . C . . S 0 . . . . no no . . . . -2.072 . -8.287 . -7.302 . 0.008 1.286 1.720 9 . 5776 5PC
O3' . O3' . . O . . N 0 . . . . no no . . . . -2.291 . -9.671 . -7.464 . 0.965 2.121 2.368 10 . 5776 5PC
C2' . C2' . . C . . N 0 . . . . no no . . . . -2.766 . -7.662 . -6.090 . 0.710 0.360 0.754 11 . 5776 5PC
C1' . C1' . . C . . R 0 . . . . no no . . . . -1.627 . -7.172 . -5.221 . 1.157 -0.778 1.657 12 . 5776 5PC
N1 . N1 . . N . . N 0 . . . . no no . . . . -1.948 . -5.897 . -4.640 . 1.164 -2.047 0.989 13 . 5776 5PC
C2 . C2 . . C . . N 0 . . . . no no . . . . -2.468 . -5.808 . -3.441 . 2.327 -2.559 0.368 14 . 5776 5PC
O2 . O2 . . O . . N 0 . . . . no no . . . . -2.746 . -6.809 . -2.805 . 3.384 -1.926 0.378 15 . 5776 5PC
N3 . N3 . . N . . N 0 . . . . no no . . . . -2.750 . -4.654 . -2.918 . 2.259 -3.790 -0.258 16 . 5776 5PC
C4 . C4 . . C . . N 0 . . . . no no . . . . -2.444 . -3.607 . -3.571 . 1.148 -4.482 -0.285 17 . 5776 5PC
N4 . N4 . . N . . N 0 . . . . no no . . . . -2.686 . -2.461 . -3.079 . 1.142 -5.703 -0.923 18 . 5776 5PC
C5 . C5 . . C . . N 0 . . . . no no . . . . -1.981 . -3.581 . -4.846 . -0.103 -3.975 0.360 19 . 5776 5PC
C6 . C6 . . C . . N 0 . . . . no no . . . . -1.812 . -4.806 . -5.327 . -0.009 -2.784 0.957 20 . 5776 5PC
C7 . C7 . . C . . N 0 . . . . no no . . . . -1.826 . -2.360 . -5.633 . -1.320 -4.706 0.345 21 . 5776 5PC
C8 . C8 . . C . . N 0 . . . . no no . . . . -1.848 . -1.381 . -6.331 . -2.349 -5.324 0.333 22 . 5776 5PC
C9 . C9 . . C . . N 0 . . . . no no . . . . -1.929 . -0.231 . -7.219 . -3.602 -6.077 0.317 23 . 5776 5PC
HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 0.487 . -0.678 . 0.452 . -4.684 -2.823 1.313 24 . 5776 5PC
HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 1.396 . -7.743 . -11.855 . -5.874 -0.475 2.871 25 . 5776 5PC
H5' . H5' . . H . . N 0 . . . . no no . . . . 0.274 . -8.702 . -8.873 . -1.971 -0.654 1.366 26 . 5776 5PC
H5'' . H5'' . . H . . N 0 . . . . no no . . . . 1.328 . -7.647 . -7.916 . -2.683 0.718 2.254 27 . 5776 5PC
H4' . H4' . . H . . N 0 . . . . no no . . . . -0.206 . -8.895 . -6.511 . -0.644 0.753 3.736 28 . 5776 5PC
H3' . H3' . . H . . N 0 . . . . no no . . . . -2.346 . -7.743 . -8.206 . -0.722 1.941 1.236 29 . 5776 5PC
HO3' . HO3' . . H . . N 0 . . . . no yes . . . . -3.208 . -9.842 . -7.639 . 0.743 3.042 2.146 30 . 5776 5PC
H2' . H2' . . H . . N 0 . . . . no no . . . . -3.351 . -8.390 . -5.527 . -0.003 -0.001 0.003 31 . 5776 5PC
H2'' . H2'' . . H . . N 0 . . . . no no . . . . -3.402 . -6.848 . -6.436 . 1.556 0.818 0.232 32 . 5776 5PC
H1' . H1' . . H . . N 0 . . . . no no . . . . -1.373 . -7.920 . -4.469 . 2.163 -0.604 2.054 33 . 5776 5PC
H41 . H41 . . H . . N 0 . . . . no no . . . . -3.093 . -2.462 . -2.154 . 1.429 -5.732 -1.870 34 . 5776 5PC
H42 . H42 . . H . . N 0 . . . . no no . . . . -2.461 . -1.680 . -3.678 . 0.850 -6.495 -0.405 35 . 5776 5PC
H6 . H6 . . H . . N 0 . . . . no no . . . . -1.553 . -4.883 . -6.373 . -0.859 -2.326 1.455 36 . 5776 5PC
H91 . H91 . . H . . N 0 . . . . no no . . . . -0.916 . 0.054 . -7.501 . -4.371 -5.566 0.904 37 . 5776 5PC
H92 . H92 . . H . . N 0 . . . . no no . . . . -2.460 . -0.518 . -8.127 . -3.976 -6.190 -0.705 38 . 5776 5PC
H93 . H93 . . H . . N 0 . . . . no no . . . . -2.424 . 0.596 . -6.709 . -3.461 -7.077 0.739 39 . 5776 5PC
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 OP3 P no N 1 . 5776 5PC
2 . SING OP3 HOP3 no N 2 . 5776 5PC
3 . DOUB P OP1 no N 3 . 5776 5PC
4 . SING P OP2 no N 4 . 5776 5PC
5 . SING P O5' no N 5 . 5776 5PC
6 . SING OP2 HOP2 no N 6 . 5776 5PC
7 . SING C5' O5' no N 7 . 5776 5PC
8 . SING C5' C4' no N 8 . 5776 5PC
9 . SING C5' H5' no N 9 . 5776 5PC
10 . SING C5' H5'' no N 10 . 5776 5PC
11 . SING C4' O4' no N 11 . 5776 5PC
12 . SING C4' C3' no N 12 . 5776 5PC
13 . SING C4' H4' no N 13 . 5776 5PC
14 . SING O4' C1' no N 14 . 5776 5PC
15 . SING C3' O3' no N 15 . 5776 5PC
16 . SING C3' C2' no N 16 . 5776 5PC
17 . SING C3' H3' no N 17 . 5776 5PC
18 . SING O3' HO3' no N 18 . 5776 5PC
19 . SING C2' C1' no N 19 . 5776 5PC
20 . SING C2' H2' no N 20 . 5776 5PC
21 . SING C2' H2'' no N 21 . 5776 5PC
22 . SING C1' N1 no N 22 . 5776 5PC
23 . SING C1' H1' no N 23 . 5776 5PC
24 . SING N1 C2 no N 24 . 5776 5PC
25 . SING N1 C6 no N 25 . 5776 5PC
26 . DOUB C2 O2 no N 26 . 5776 5PC
27 . SING C2 N3 no N 27 . 5776 5PC
28 . DOUB N3 C4 no N 28 . 5776 5PC
29 . SING C4 N4 no N 29 . 5776 5PC
30 . SING C4 C5 no N 30 . 5776 5PC
31 . SING N4 H41 no N 31 . 5776 5PC
32 . SING N4 H42 no N 32 . 5776 5PC
33 . DOUB C5 C6 no N 33 . 5776 5PC
34 . SING C5 C7 no N 34 . 5776 5PC
35 . SING C6 H6 no N 35 . 5776 5PC
36 . TRIP C7 C8 no N 36 . 5776 5PC
37 . SING C8 C9 no N 37 . 5776 5PC
38 . SING C9 H91 no N 38 . 5776 5PC
39 . SING C9 H92 no N 39 . 5776 5PC
40 . SING C9 H93 no N 40 . 5776 5PC
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 5776
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'sPrODN1 chain' . . . 1 $RNA . . 1 . . mM . . . . 5776 1
2 'DNA chain' . . . 2 $DNA . . 1 . . mM . . . . 5776 1
3 NaCl . . . . . . . 80 . . mM . . . . 5776 1
4 'phosphate buffer' . . . . . . . 10 . . mM . . . . 5776 1
5 EDTA . . . . . . . 0.5 . . mM . . . . 5776 1
6 H2O . . . . . . . 90 . . % . . . . 5776 1
7 D2O . . . . . . . 10 . . % . . . . 5776 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_cond_1
_Sample_condition_list.Entry_ID 5776
_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' 80 . mM 5776 1
pH 7.0 . n/a 5776 1
pressure 1 . atm 5776 1
temperature 273 . K 5776 1
stop_
save_
save_sample_cond_2
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_cond_2
_Sample_condition_list.Entry_ID 5776
_Sample_condition_list.ID 2
_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' 80 . mM 5776 2
pH 7.0 . n/a 5776 2
pressure 1 . atm 5776 2
temperature 303 . K 5776 2
stop_
save_
############################
# Computer software used #
############################
save_VNMR
_Software.Sf_category software
_Software.Sf_framecode VNMR
_Software.Entry_ID 5776
_Software.ID 1
_Software.Name VNMR
_Software.Version 5.2
_Software.Details Varian
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 5776 1
stop_
save_
save_FELIX
_Software.Sf_category software
_Software.Sf_framecode FELIX
_Software.Entry_ID 5776
_Software.ID 2
_Software.Name FELIX
_Software.Version 2000
_Software.Details MSI
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 5776 2
stop_
save_
save_DISCOVER
_Software.Sf_category software
_Software.Sf_framecode DISCOVER
_Software.Entry_ID 5776
_Software.ID 3
_Software.Name DISCOVER
_Software.Version 95.0
_Software.Details MSI
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 5776 3
'structure solution' 5776 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer
_NMR_spectrometer.Entry_ID 5776
_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_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 5776
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer Varian INOVA . 500 . . . 5776 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 5776
_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 NOESY' . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5776 1
stop_
save_
save_NMR_applied_experiment
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_applied_experiment
_NMR_spec_expt.Entry_ID 5776
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name '2D NOESY'
_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 $NMR_spectrometer
_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 .
_NMR_spec_expt.Software_label .
_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
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 5776
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5776 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_chemical_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1
_Assigned_chem_shift_list.Entry_ID 5776
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 1 $sample_1 . 5776 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 . 2 2 1 1 DC H6 H 1 8.05 . . 1 . . . . . . . . 5776 1
2 . 2 2 1 1 DC H5 H 1 6.08 . . 1 . . . . . . . . 5776 1
3 . 2 2 1 1 DC H1' H 1 5.91 . . 1 . . . . . . . . 5776 1
4 . 2 2 1 1 DC H2' H 1 2.76 . . 1 . . . . . . . . 5776 1
5 . 2 2 1 1 DC H3' H 1 4.76 . . 1 . . . . . . . . 5776 1
6 . 2 2 1 1 DC H4' H 1 4.27 . . 1 . . . . . . . . 5776 1
7 . 2 2 1 1 DC H5' H 1 4.09 . . 1 . . . . . . . . 5776 1
8 . 2 2 1 1 DC H2'' H 1 2.75 . . 1 . . . . . . . . 5776 1
9 . 2 2 2 2 5PC H6 H 1 7.90 . . 1 . . . . . . . . 5776 1
10 . 2 2 2 2 5PC H1' H 1 6.02 . . 1 . . . . . . . . 5776 1
11 . 2 2 2 2 5PC H2' H 1 2.51 . . 1 . . . . . . . . 5776 1
12 . 2 2 2 2 5PC H3' H 1 4.85 . . 1 . . . . . . . . 5776 1
13 . 2 2 2 2 5PC H4' H 1 4.39 . . 1 . . . . . . . . 5776 1
14 . 2 2 2 2 5PC H5' H 1 4.29 . . 1 . . . . . . . . 5776 1
15 . 2 2 2 2 5PC H5'' H 1 4.19 . . 1 . . . . . . . . 5776 1
16 . 2 2 2 2 5PC H2'' H 1 2.75 . . 1 . . . . . . . . 5776 1
17 . 2 2 2 2 5PC H91 H 1 2.00 . . 1 . . . . . . . . 5776 1
18 . 2 2 2 2 5PC H92 H 1 2.00 . . 1 . . . . . . . . 5776 1
19 . 2 2 2 2 5PC H93 H 1 2.00 . . 1 . . . . . . . . 5776 1
20 . 2 2 3 3 PDU H6 H 1 7.90 . . 1 . . . . . . . . 5776 1
21 . 2 2 3 3 PDU H1' H 1 6.15 . . 1 . . . . . . . . 5776 1
22 . 2 2 3 3 PDU H2' H 1 2.46 . . 1 . . . . . . . . 5776 1
23 . 2 2 3 3 PDU H3' H 1 4.92 . . 1 . . . . . . . . 5776 1
24 . 2 2 3 3 PDU H4' H 1 4.38 . . 1 . . . . . . . . 5776 1
25 . 2 2 3 3 PDU H5' H 1 4.25 . . 1 . . . . . . . . 5776 1
26 . 2 2 3 3 PDU H5'' H 1 4.19 . . 1 . . . . . . . . 5776 1
27 . 2 2 3 3 PDU H2'' H 1 2.81 . . 1 . . . . . . . . 5776 1
28 . 2 2 3 3 PDU H71 H 1 2.06 . . 1 . . . . . . . . 5776 1
29 . 2 2 3 3 PDU H72 H 1 2.06 . . 1 . . . . . . . . 5776 1
30 . 2 2 3 3 PDU H73 H 1 2.06 . . 1 . . . . . . . . 5776 1
31 . 2 2 4 4 5PC H6 H 1 7.78 . . 1 . . . . . . . . 5776 1
32 . 2 2 4 4 5PC H1' H 1 6.08 . . 1 . . . . . . . . 5776 1
33 . 2 2 4 4 5PC H2' H 1 2.44 . . 1 . . . . . . . . 5776 1
34 . 2 2 4 4 5PC H3' H 1 4.82 . . 1 . . . . . . . . 5776 1
35 . 2 2 4 4 5PC H4' H 1 4.38 . . 1 . . . . . . . . 5776 1
36 . 2 2 4 4 5PC H5' H 1 4.32 . . 1 . . . . . . . . 5776 1
37 . 2 2 4 4 5PC H5'' H 1 4.20 . . 1 . . . . . . . . 5776 1
38 . 2 2 4 4 5PC H2'' H 1 2.76 . . 1 . . . . . . . . 5776 1
39 . 2 2 4 4 5PC H91 H 1 2.11 . . 1 . . . . . . . . 5776 1
40 . 2 2 4 4 5PC H92 H 1 2.11 . . 1 . . . . . . . . 5776 1
41 . 2 2 4 4 5PC H93 H 1 2.11 . . 1 . . . . . . . . 5776 1
42 . 2 2 5 5 5PC H6 H 1 7.66 . . 1 . . . . . . . . 5776 1
43 . 2 2 5 5 5PC H1' H 1 5.99 . . 1 . . . . . . . . 5776 1
44 . 2 2 5 5 5PC H2' H 1 2.41 . . 1 . . . . . . . . 5776 1
45 . 2 2 5 5 5PC H3' H 1 4.84 . . 1 . . . . . . . . 5776 1
46 . 2 2 5 5 5PC H4' H 1 4.32 . . 1 . . . . . . . . 5776 1
47 . 2 2 5 5 5PC H5' H 1 4.27 . . 1 . . . . . . . . 5776 1
48 . 2 2 5 5 5PC H5'' H 1 4.19 . . 1 . . . . . . . . 5776 1
49 . 2 2 5 5 5PC H2'' H 1 2.73 . . 1 . . . . . . . . 5776 1
50 . 2 2 5 5 5PC H91 H 1 2.07 . . 1 . . . . . . . . 5776 1
51 . 2 2 5 5 5PC H92 H 1 2.07 . . 1 . . . . . . . . 5776 1
52 . 2 2 5 5 5PC H93 H 1 2.07 . . 1 . . . . . . . . 5776 1
53 . 2 2 6 6 PDU H6 H 1 7.79 . . 1 . . . . . . . . 5776 1
54 . 2 2 6 6 PDU H1' H 1 6.12 . . 1 . . . . . . . . 5776 1
55 . 2 2 6 6 PDU H2' H 1 2.36 . . 1 . . . . . . . . 5776 1
56 . 2 2 6 6 PDU H3' H 1 4.94 . . 1 . . . . . . . . 5776 1
57 . 2 2 6 6 PDU H4' H 1 4.32 . . 1 . . . . . . . . 5776 1
58 . 2 2 6 6 PDU H5' H 1 4.27 . . 1 . . . . . . . . 5776 1
59 . 2 2 6 6 PDU H5'' H 1 4.17 . . 1 . . . . . . . . 5776 1
60 . 2 2 6 6 PDU H2'' H 1 2.73 . . 1 . . . . . . . . 5776 1
61 . 2 2 6 6 PDU H71 H 1 2.04 . . 1 . . . . . . . . 5776 1
62 . 2 2 6 6 PDU H72 H 1 2.04 . . 1 . . . . . . . . 5776 1
63 . 2 2 6 6 PDU H73 H 1 2.04 . . 1 . . . . . . . . 5776 1
64 . 2 2 7 7 PDU H6 H 1 7.98 . . 1 . . . . . . . . 5776 1
65 . 2 2 7 7 PDU H1' H 1 6.38 . . 1 . . . . . . . . 5776 1
66 . 2 2 7 7 PDU H2' H 1 2.39 . . 1 . . . . . . . . 5776 1
67 . 2 2 7 7 PDU H3' H 1 4.64 . . 1 . . . . . . . . 5776 1
68 . 2 2 7 7 PDU H4' H 1 4.17 . . 1 . . . . . . . . 5776 1
69 . 2 2 7 7 PDU H2'' H 1 2.38 . . 1 . . . . . . . . 5776 1
70 . 2 2 7 7 PDU H71 H 1 2.07 . . 1 . . . . . . . . 5776 1
71 . 2 2 7 7 PDU H72 H 1 2.07 . . 1 . . . . . . . . 5776 1
72 . 2 2 7 7 PDU H73 H 1 2.07 . . 1 . . . . . . . . 5776 1
stop_
save_
save_chemical_shift_set_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2
_Assigned_chem_shift_list.Entry_ID 5776
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 1 $sample_1 . 5776 2
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 U H6 H 1 7.76 . . 1 . . . . . . . . 5776 2
2 . 1 1 1 1 U H1' H 1 5.95 . . 1 . . . . . . . . 5776 2
3 . 1 1 1 1 U H2' H 1 5.20 . . 1 . . . . . . . . 5776 2
4 . 1 1 1 1 U H3' H 1 4.99 . . 1 . . . . . . . . 5776 2
5 . 1 1 1 1 U H4' H 1 4.34 . . 1 . . . . . . . . 5776 2
6 . 1 1 2 2 A H8 H 1 8.18 . . 1 . . . . . . . . 5776 2
7 . 1 1 2 2 A H2 H 1 7.80 . . 1 . . . . . . . . 5776 2
8 . 1 1 2 2 A H1' H 1 5.80 . . 1 . . . . . . . . 5776 2
9 . 1 1 2 2 A H2' H 1 4.77 . . 1 . . . . . . . . 5776 2
10 . 1 1 2 2 A H3' H 1 4.63 . . 1 . . . . . . . . 5776 2
11 . 1 1 2 2 A H4' H 1 4.40 . . 1 . . . . . . . . 5776 2
12 . 1 1 2 2 A H5' H 1 3.96 . . 1 . . . . . . . . 5776 2
13 . 1 1 2 2 A H5'' H 1 3.90 . . 1 . . . . . . . . 5776 2
14 . 1 1 3 3 A H8 H 1 8.12 . . 1 . . . . . . . . 5776 2
15 . 1 1 3 3 A H2 H 1 7.58 . . 1 . . . . . . . . 5776 2
16 . 1 1 3 3 A H1' H 1 5.70 . . 1 . . . . . . . . 5776 2
17 . 1 1 3 3 A H2' H 1 4.77 . . 1 . . . . . . . . 5776 2
18 . 1 1 3 3 A H3' H 1 4.75 . . 1 . . . . . . . . 5776 2
19 . 1 1 3 3 A H4' H 1 4.55 . . 1 . . . . . . . . 5776 2
20 . 1 1 3 3 A H5' H 1 4.24 . . 1 . . . . . . . . 5776 2
21 . 1 1 3 3 A H5'' H 1 4.22 . . 1 . . . . . . . . 5776 2
22 . 1 1 4 4 A H8 H 1 7.80 . . 1 . . . . . . . . 5776 2
23 . 1 1 4 4 A H2 H 1 7.67 . . 1 . . . . . . . . 5776 2
24 . 1 1 4 4 A H1' H 1 5.84 . . 1 . . . . . . . . 5776 2
25 . 1 1 4 4 A H2' H 1 4.70 . . 1 . . . . . . . . 5776 2
26 . 1 1 4 4 A H3' H 1 4.56 . . 1 . . . . . . . . 5776 2
27 . 1 1 4 4 A H4' H 1 4.52 . . 1 . . . . . . . . 5776 2
28 . 1 1 4 4 A H5' H 1 4.27 . . 1 . . . . . . . . 5776 2
29 . 1 1 4 4 A H5'' H 1 4.25 . . 1 . . . . . . . . 5776 2
30 . 1 1 5 5 G H8 H 1 7.15 . . 1 . . . . . . . . 5776 2
31 . 1 1 5 5 G H1' H 1 5.63 . . 1 . . . . . . . . 5776 2
32 . 1 1 5 5 G H2' H 1 4.62 . . 1 . . . . . . . . 5776 2
33 . 1 1 5 5 G H3' H 1 4.41 . . 1 . . . . . . . . 5776 2
34 . 1 1 5 5 G H4' H 1 4.48 . . 1 . . . . . . . . 5776 2
35 . 1 1 5 5 G H5' H 1 4.11 . . 1 . . . . . . . . 5776 2
36 . 1 1 5 5 G H5'' H 1 4.09 . . 1 . . . . . . . . 5776 2
37 . 1 1 6 6 G H8 H 1 7.13 . . 1 . . . . . . . . 5776 2
38 . 1 1 6 6 G H1' H 1 5.75 . . 1 . . . . . . . . 5776 2
39 . 1 1 6 6 G H2' H 1 4.65 . . 1 . . . . . . . . 5776 2
40 . 1 1 6 6 G H3' H 1 4.45 . . 1 . . . . . . . . 5776 2
41 . 1 1 6 6 G H4' H 1 4.50 . . 1 . . . . . . . . 5776 2
42 . 1 1 6 6 G H5' H 1 4.08 . . 1 . . . . . . . . 5776 2
43 . 1 1 6 6 G H5'' H 1 4.06 . . 1 . . . . . . . . 5776 2
44 . 1 1 7 7 A H8 H 1 7.66 . . 1 . . . . . . . . 5776 2
45 . 1 1 7 7 A H2 H 1 7.53 . . 1 . . . . . . . . 5776 2
46 . 1 1 7 7 A H1' H 1 6.04 . . 1 . . . . . . . . 5776 2
47 . 1 1 7 7 A H2' H 1 4.74 . . 1 . . . . . . . . 5776 2
48 . 1 1 7 7 A H3' H 1 4.60 . . 1 . . . . . . . . 5776 2
49 . 1 1 7 7 A H4' H 1 4.53 . . 1 . . . . . . . . 5776 2
50 . 1 1 7 7 A H5' H 1 4.13 . . 1 . . . . . . . . 5776 2
51 . 1 1 7 7 A H5'' H 1 4.11 . . 1 . . . . . . . . 5776 2
52 . 1 1 8 8 G H8 H 1 7.11 . . 1 . . . . . . . . 5776 2
53 . 1 1 8 8 G H1' H 1 5.67 . . 1 . . . . . . . . 5776 2
54 . 1 1 8 8 G H2' H 1 4.65 . . 1 . . . . . . . . 5776 2
55 . 1 1 8 8 G H3' H 1 4.39 . . 1 . . . . . . . . 5776 2
56 . 1 1 8 8 G H4' H 1 4.50 . . 1 . . . . . . . . 5776 2
57 . 1 1 8 8 G H5' H 1 4.07 . . 1 . . . . . . . . 5776 2
58 . 1 1 8 8 G H5'' H 1 4.06 . . 1 . . . . . . . . 5776 2
59 . 1 1 9 9 G H8 H 1 7.10 . . 1 . . . . . . . . 5776 2
60 . 1 1 9 9 G H1' H 1 5.77 . . 1 . . . . . . . . 5776 2
61 . 1 1 9 9 G H2' H 1 4.63 . . 1 . . . . . . . . 5776 2
62 . 1 1 9 9 G H3' H 1 4.45 . . 1 . . . . . . . . 5776 2
63 . 1 1 9 9 G H4' H 1 4.50 . . 1 . . . . . . . . 5776 2
64 . 1 1 9 9 G H5' H 1 4.08 . . 1 . . . . . . . . 5776 2
65 . 1 1 9 9 G H5'' H 1 4.06 . . 1 . . . . . . . . 5776 2
66 . 1 1 10 10 A H8 H 1 7.64 . . 1 . . . . . . . . 5776 2
67 . 1 1 10 10 A H2 H 1 7.73 . . 1 . . . . . . . . 5776 2
68 . 1 1 10 10 A H1' H 1 5.95 . . 1 . . . . . . . . 5776 2
69 . 1 1 10 10 A H2' H 1 4.45 . . 1 . . . . . . . . 5776 2
70 . 1 1 10 10 A H3' H 1 4.56 . . 1 . . . . . . . . 5776 2
71 . 1 1 10 10 A H4' H 1 4.44 . . 1 . . . . . . . . 5776 2
72 . 1 1 10 10 A H5' H 1 4.13 . . 1 . . . . . . . . 5776 2
73 . 1 1 10 10 A H5'' H 1 4.11 . . 1 . . . . . . . . 5776 2
74 . 1 1 11 11 G H8 H 1 7.58 . . 1 . . . . . . . . 5776 2
75 . 1 1 11 11 G H1' H 1 5.64 . . 1 . . . . . . . . 5776 2
76 . 1 1 11 11 G H2' H 1 4.33 . . 1 . . . . . . . . 5776 2
77 . 1 1 11 11 G H3' H 1 4.45 . . 1 . . . . . . . . 5776 2
78 . 1 1 11 11 G H4' H 1 4.25 . . 1 . . . . . . . . 5776 2
79 . 1 1 11 11 G H5' H 1 4.08 . . 1 . . . . . . . . 5776 2
80 . 1 1 11 11 G H5'' H 1 4.06 . . 1 . . . . . . . . 5776 2
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