data_16226
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution Structure of cis-5R,6S-thymine glycol opposite complementary guanine in duplex DNA
;
_BMRB_accession_number 16226
_BMRB_flat_file_name bmr16226.str
_Entry_type original
_Submission_date 2009-03-24
_Accession_date 2009-03-24
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details
;
When base paired with guanine, exchange between Tg isomers cis-5R,6S-TG and trans-5R,6R-TG was not observed. In addition, the TG can pucker so that the TG
CH3 is in an axial or equatorial conformation. This entry is the cis-5R,6S-TG lesion opposite dG with TG CH3 in an axial conformation
;
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Brown Kyle L. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 230
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2010-07-15 update BMRB 'update DNA residue label to two-letter code'
2009-11-09 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'The cis-(5R,6S)-thymine glycol lesion occupies the wobble position when mismatched with deoxyguanosine in DNA.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 19772348
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Brown Kyle L. .
2 Basu Ashis K. .
3 Stone Michael P. .
stop_
_Journal_abbreviation Biochemistry
_Journal_name_full Biochemistry
_Journal_volume 48
_Journal_issue 41
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 9722
_Page_last 9733
_Year 2009
_Details .
loop_
_Keyword
'Thymine Glycol'
DNA
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ $DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_
DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ $DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class DNA
_Name_common DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_
_Molecular_mass 3392.232
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 12
_Mol_residue_sequence GTGCGXGTTTGT
loop_
_Residue_seq_code
_Residue_label
1 DG 2 DT 3 DG 4 DC 5 DG
6 CTG 7 DG 8 DT 9 DT 10 DT
11 DG 12 DT
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
save_DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class DNA
_Name_common DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_
_Molecular_mass 3625.425
_Mol_thiol_state 'not present'
_Details .
_Residue_count 12
_Mol_residue_sequence ACAAACGCGCAC
loop_
_Residue_seq_code
_Residue_label
1 DA 2 DC 3 DA 4 DA 5 DA
6 DC 7 DG 8 DC 9 DG 10 DC
11 DA 12 DC
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
######################
# Polymer residues #
######################
save_chem_comp_CTG
_Saveframe_category polymer_residue
_Mol_type 'DNA linking'
_Name_common (5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSPHATE
_BMRB_code .
_PDB_code CTG
_Standard_residue_derivative .
_Molecular_mass 356.223
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Nov 18 18:44:36 2008
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
P P P . 0 . ?
OP1 OP1 O . 0 . ?
OP2 OP2 O . 0 . ?
O5' O5' O . 0 . ?
C5' C5' C . 0 . ?
C4' C4' C . 0 . ?
O4' O4' O . 0 . ?
C1' C1' C . 0 . ?
N1 N1 N . 0 . ?
C6 C6 C . 0 . ?
O6 O6 O . 0 . ?
C2 C2 C . 0 . ?
O2 O2 O . 0 . ?
N3 N3 N . 0 . ?
C4 C4 C . 0 . ?
O4 O4 O . 0 . ?
C5 C5 C . 0 . ?
C5M C5M C . 0 . ?
O5 O5 O . 0 . ?
C2' C2' C . 0 . ?
C3' C3' C . 0 . ?
O3' O3' O . 0 . ?
OP3 OP3 O . 0 . ?
H71 H71 H . 0 . ?
H72 H72 H . 0 . ?
H73 H73 H . 0 . ?
HO5 HO5 H . 0 . ?
H3 H3 H . 0 . ?
H1' H1' H . 0 . ?
H2' H2' H . 0 . ?
H2'' H2'' H . 0 . ?
H3' H3' H . 0 . ?
HO3' HO3' H . 0 . ?
H4' H4' H . 0 . ?
H5' H5' H . 0 . ?
H5'' H5'' H . 0 . ?
HOP3 HOP3 H . 0 . ?
H6 H6 H . 0 . ?
HO6 HO6 H . 0 . ?
HOP2 HOP2 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING P O5' ? ?
DOUB P OP1 ? ?
SING P OP3 ? ?
SING P OP2 ? ?
SING OP2 HOP2 ? ?
SING O5' C5' ? ?
SING C5' C4' ? ?
SING C5' H5' ? ?
SING C5' H5'' ? ?
SING C4' C3' ? ?
SING C4' O4' ? ?
SING C4' H4' ? ?
SING O4' C1' ? ?
SING C1' N1 ? ?
SING C1' C2' ? ?
SING C1' H1' ? ?
SING N1 C2 ? ?
SING N1 C6 ? ?
SING C6 C5 ? ?
SING C6 O6 ? ?
SING C6 H6 ? ?
SING O6 HO6 ? ?
SING C2 N3 ? ?
DOUB C2 O2 ? ?
SING N3 C4 ? ?
SING N3 H3 ? ?
SING C4 C5 ? ?
DOUB C4 O4 ? ?
SING C5 C5M ? ?
SING C5 O5 ? ?
SING C5M H71 ? ?
SING C5M H72 ? ?
SING C5M H73 ? ?
SING O5 HO5 ? ?
SING C2' C3' ? ?
SING C2' H2' ? ?
SING C2' H2'' ? ?
SING C3' O3' ? ?
SING C3' H3' ? ?
SING O3' HO3' ? ?
SING OP3 HOP3 ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ . . . . . .
$DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ . . . . . .
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ 'chemical synthesis' . . . . .
$DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ 'chemical synthesis' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ 1 mM .
$DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ 1 mM .
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 100 mM 'natural abundance'
'sodium azide' 10 uM 'natural abundance'
EDTA 50 uM 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_ . mM .
$DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_ . mM .
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 100 mM 'natural abundance'
'sodium azide' 10 uM 'natural abundance'
EDTA 50 uM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_AMBER
_Saveframe_category software
_Name AMBER
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
'data analysis'
stop_
_Details .
save_
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_MARDIGRAS
_Saveframe_category software
_Name MARDIGRAS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Borgias, B.A. & James, T.L.' . .
stop_
loop_
_Task
'restraint generation'
stop_
_Details .
save_
save_CORMA
_Saveframe_category software
_Name CORMA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'James T.L.' . .
stop_
loop_
_Task
'structure validation'
stop_
_Details .
save_
save_CURVES
_Saveframe_category software
_Name CURVES
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Lavery, R. and Sklenar, H' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-1H_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_1H-1H_COSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H COSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_2
save_
save_2D_31P-1H_COSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 31P-1H COSY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 303 . K
pH 7.0 . pH
pressure 1.0 . atm
'ionic strength' 0.1 . M
stop_
save_
save_sample_conditions_2
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 278 . K
pH 7.0 . pH
pressure 1.0 . atm
'ionic strength' 0.1 . M
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
TSP H 1 'methyl protons' ppm 0 internal direct . . . 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_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D 1H-1H COSY'
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name DNA_(5'-D(*DGP*DTP*DGP*DCP*DGP*(TG)P*DGP*DTP*DTP*DTP*DGP*DT)-3')_
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 DG H1' H 5.847 0.002 .
2 1 1 DG H2' H 2.477 0.004 .
3 1 1 DG H2'' H 2.631 0.011 2
4 1 1 DG H3' H 4.660 0.004 .
5 1 1 DG H4' H 4.072 0.004 .
6 1 1 DG H5' H 3.590 0.003 .
7 1 1 DG H5'' H 3.612 0.017 2
8 1 1 DG H8 H 7.788 0.001 1
9 2 2 DT H1' H 5.742 0.006 .
10 2 2 DT H2' H 2.020 0.005 .
11 2 2 DT H2'' H 2.366 0.004 2
12 2 2 DT H3 H 13.620 0.000 1
13 2 2 DT H3' H 4.742 0.005 .
14 2 2 DT H4' H 4.083 0.006 .
15 2 2 DT H5' H 3.972 0.004 .
16 2 2 DT H6 H 7.202 0.002 1
17 2 2 DT H71 H 1.227 0.003 .
18 2 2 DT H72 H 1.227 0.003 .
19 2 2 DT H73 H 1.227 0.003 .
20 3 3 DG H1 H 12.605 0.004 1
21 3 3 DG H1' H 5.734 0.004 .
22 3 3 DG H2' H 2.453 0.005 .
23 3 3 DG H2'' H 2.545 0.007 2
24 3 3 DG H3' H 4.820 0.004 .
25 3 3 DG H4' H 4.207 0.007 .
26 3 3 DG H5' H 3.846 0.006 .
27 3 3 DG H8 H 7.713 0.002 1
28 3 3 DG H22 H 6.364 0.000 2
29 4 4 DC H1' H 5.622 0.003 .
30 4 4 DC H2' H 1.711 0.007 .
31 4 4 DC H2'' H 2.195 0.004 2
32 4 4 DC H3' H 4.658 0.005 .
33 4 4 DC H4' H 4.020 0.003 .
34 4 4 DC H5 H 5.147 0.004 1
35 4 4 DC H5' H 3.970 0.005 .
36 4 4 DC H5'' H 4.050 0.003 2
37 4 4 DC H6 H 7.082 0.002 1
38 4 4 DC H42 H 8.100 0.001 2
39 5 5 DG H1 H 12.821 0.007 1
40 5 5 DG H1' H 5.895 0.005 .
41 5 5 DG H2' H 2.405 0.005 .
42 5 5 DG H2'' H 2.561 0.004 2
43 5 5 DG H3' H 4.787 0.003 .
44 5 5 DG H4' H 4.180 0.003 .
45 5 5 DG H5' H 3.917 0.027 .
46 5 5 DG H5'' H 3.872 0.010 2
47 5 5 DG H8 H 7.719 0.002 1
48 6 6 CTG H1' H 5.462 0.002 .
49 6 6 CTG H2' H 2.061 0.003 .
50 6 6 CTG H2'' H 2.061 0.003 .
51 6 6 CTG H3' H 4.530 0.002 .
52 6 6 CTG H4' H 4.015 0.003 .
53 6 6 CTG H5' H 4.097 0.000 .
54 6 6 CTG H6 H 4.698 0.003 .
55 6 6 CTG H71 H 0.912 0.004 .
56 6 6 CTG H72 H 0.912 0.004 .
57 6 6 CTG H73 H 0.912 0.004 .
58 7 7 DG H1 H 12.671 0.004 1
59 7 7 DG H1' H 5.880 0.005 .
60 7 7 DG H2' H 2.493 0.007 .
61 7 7 DG H2'' H 2.700 0.004 2
62 7 7 DG H3' H 4.774 0.003 .
63 7 7 DG H4' H 4.219 0.010 .
64 7 7 DG H5' H 3.845 0.012 .
65 7 7 DG H5'' H 3.839 0.004 2
66 7 7 DG H8 H 7.811 0.002 1
67 7 7 DG H22 H 6.329 0.000 2
68 8 8 DT H1' H 5.934 0.009 .
69 8 8 DT H2' H 2.005 0.005 .
70 8 8 DT H2'' H 2.454 0.004 2
71 8 8 DT H3 H 13.760 0.004 1
72 8 8 DT H3' H 4.729 0.003 .
73 8 8 DT H4' H 4.095 0.005 .
74 8 8 DT H5' H 4.054 0.007 .
75 8 8 DT H5'' H 4.005 0.003 2
76 8 8 DT H6 H 7.129 0.001 1
77 8 8 DT H71 H 1.162 0.003 .
78 8 8 DT H72 H 1.162 0.003 .
79 8 8 DT H73 H 1.162 0.003 .
80 9 9 DT H1' H 5.963 0.006 .
81 9 9 DT H2' H 1.997 0.006 .
82 9 9 DT H2'' H 2.438 0.007 2
83 9 9 DT H3 H 13.841 0.003 1
84 9 9 DT H3' H 4.732 0.004 .
85 9 9 DT H4' H 4.025 0.013 .
86 9 9 DT H5' H 3.972 0.016 .
87 9 9 DT H5'' H 4.016 0.002 2
88 9 9 DT H6 H 7.299 0.002 1
89 9 9 DT H71 H 1.468 0.004 .
90 9 9 DT H72 H 1.468 0.004 .
91 9 9 DT H73 H 1.468 0.004 .
92 10 10 DT H1' H 5.670 0.002 .
93 10 10 DT H2' H 1.834 0.005 .
94 10 10 DT H2'' H 2.207 0.005 2
95 10 10 DT H3 H 13.763 0.004 1
96 10 10 DT H3' H 4.732 0.004 .
97 10 10 DT H4' H 4.048 0.008 .
98 10 10 DT H5' H 3.965 0.012 .
99 10 10 DT H5'' H 3.929 0.000 2
100 10 10 DT H6 H 7.158 0.002 1
101 10 10 DT H71 H 1.566 0.004 .
102 10 10 DT H72 H 1.566 0.004 .
103 10 10 DT H73 H 1.566 0.004 .
104 11 11 DG H1 H 12.503 0.003 1
105 11 11 DG H1' H 5.912 0.004 .
106 11 11 DG H2' H 2.545 0.004 .
107 11 11 DG H3' H 4.840 0.006 .
108 11 11 DG H4' H 4.237 0.005 .
109 11 11 DG H5' H 3.972 0.004 .
110 11 11 DG H8 H 7.805 0.002 1
111 11 11 DG H22 H 6.487 0.000 2
112 12 12 DT H1' H 6.081 0.004 .
113 12 12 DT H2' H 2.099 0.005 .
114 12 12 DT H3' H 4.384 0.003 .
115 12 12 DT H4' H 3.926 0.005 .
116 12 12 DT H5' H 4.076 0.004 .
117 12 12 DT H6 H 7.264 0.002 1
118 12 12 DT H71 H 1.468 0.003 .
119 12 12 DT H72 H 1.468 0.003 .
120 12 12 DT H73 H 1.468 0.003 .
stop_
save_
save_assigned_chem_shift_list_1_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D 1H-1H COSY'
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name DNA_(5'-D(*DAP*DCP*DAP*DAP*DAP*DCP*DGP*DCP*DGP*DCP*DAP*DC)-3')_
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 13 1 DA H1' H 6.008 0.004 .
2 13 1 DA H2 H 7.821 0.002 1
3 13 1 DA H2' H 2.429 0.005 .
4 13 1 DA H2'' H 2.579 0.006 2
5 13 1 DA H3' H 4.664 0.003 .
6 13 1 DA H4' H 4.073 0.003 .
7 13 1 DA H5' H 3.554 0.003 .
8 13 1 DA H8 H 8.020 0.001 1
9 14 2 DC H1' H 5.025 0.004 .
10 14 2 DC H2' H 1.828 0.006 .
11 14 2 DC H2'' H 2.070 0.005 2
12 14 2 DC H3' H 4.619 0.005 .
13 14 2 DC H4' H 3.932 0.005 .
14 14 2 DC H5 H 5.347 0.005 1
15 14 2 DC H5' H 3.898 0.020 .
16 14 2 DC H5'' H 3.880 0.000 2
17 14 2 DC H41 H 7.247 0.002 1
18 14 2 DC H42 H 8.160 0.000 .
19 15 3 DA H1' H 5.594 0.003 .
20 15 3 DA H2 H 7.098 0.001 1
21 15 3 DA H2' H 2.568 0.005 .
22 15 3 DA H2'' H 2.661 0.007 2
23 15 3 DA H3' H 4.878 0.004 .
24 15 3 DA H4' H 4.197 0.004 .
25 15 3 DA H5' H 3.839 0.011 .
26 15 3 DA H5'' H 3.942 0.006 2
27 15 3 DA H8 H 8.046 0.001 1
28 15 3 DA H62 H 5.997 0.000 2
29 16 4 DA H1' H 5.698 0.004 .
30 16 4 DA H2 H 7.035 0.002 1
31 16 4 DA H2' H 2.457 0.004 .
32 16 4 DA H2'' H 2.647 0.007 2
33 16 4 DA H3' H 4.887 0.004 .
34 16 4 DA H4' H 4.258 0.004 .
35 16 4 DA H5' H 4.042 0.010 .
36 16 4 DA H5'' H 4.049 0.002 2
37 16 4 DA H8 H 7.941 0.002 1
38 16 4 DA H61 H 7.288 0.000 2
39 16 4 DA H62 H 5.822 0.002 2
40 17 5 DA H1' H 5.866 0.004 .
41 17 5 DA H2 H 7.468 0.025 1
42 17 5 DA H2' H 2.351 0.005 .
43 17 5 DA H2'' H 2.618 0.005 2
44 17 5 DA H3' H 4.804 0.003 .
45 17 5 DA H4' H 4.246 0.004 .
46 17 5 DA H5' H 4.060 0.004 .
47 17 5 DA H8 H 7.857 0.001 1
48 17 5 DA H62 H 5.675 0.000 2
49 18 6 DC H1' H 5.559 0.002 .
50 18 6 DC H2' H 1.719 0.004 .
51 18 6 DC H2'' H 2.186 0.006 2
52 18 6 DC H3' H 4.527 0.003 .
53 18 6 DC H4' H 4.009 0.005 .
54 18 6 DC H5 H 4.988 0.006 1
55 18 6 DC H5' H 3.919 0.006 .
56 18 6 DC H5'' H 4.046 0.004 2
57 18 6 DC H6 H 6.954 0.002 1
58 18 6 DC H42 H 7.803 0.000 2
59 19 7 DG H1' H 5.598 0.009 .
60 19 7 DG H2' H 2.149 0.004 .
61 19 7 DG H2'' H 2.361 0.004 2
62 19 7 DG H3' H 4.678 0.004 .
63 19 7 DG H4' H 4.018 0.004 .
64 19 7 DG H5' H 3.879 0.007 .
65 19 7 DG H5'' H 3.917 0.007 2
66 19 7 DG H8 H 7.420 0.001 1
67 20 8 DC H1' H 5.440 0.003 .
68 20 8 DC H2' H 1.888 0.005 .
69 20 8 DC H2'' H 2.182 0.006 2
70 20 8 DC H3' H 4.661 0.005 .
71 20 8 DC H4' H 3.980 0.002 .
72 20 8 DC H5 H 5.174 0.003 1
73 20 8 DC H5' H 3.884 0.006 .
74 20 8 DC H6 H 7.190 0.002 1
75 21 9 DG H1 H 12.777 0.003 1
76 21 9 DG H1' H 5.732 0.006 .
77 21 9 DG H2' H 2.472 0.004 .
78 21 9 DG H2'' H 2.556 0.008 2
79 21 9 DG H3' H 4.815 0.007 .
80 21 9 DG H4' H 4.203 0.006 .
81 21 9 DG H5' H 3.982 0.006 .
82 21 9 DG H5'' H 3.843 0.000 2
83 21 9 DG H8 H 7.715 0.002 1
84 21 9 DG H22 H 6.304 0.000 2
85 22 10 DC H1' H 5.483 0.003 .
86 22 10 DC H2' H 1.842 0.011 .
87 22 10 DC H2'' H 2.206 0.004 2
88 22 10 DC H3' H 4.662 0.003 .
89 22 10 DC H4' H 4.023 0.000 .
90 22 10 DC H5 H 5.280 0.007 1
91 22 10 DC H6 H 7.193 0.002 1
92 22 10 DC H42 H 8.217 0.000 2
93 23 11 DA H1' H 6.101 0.004 .
94 23 11 DA H2 H 7.692 0.023 1
95 23 11 DA H2' H 2.529 0.005 .
96 23 11 DA H2'' H 2.706 0.005 2
97 23 11 DA H3' H 4.850 0.003 .
98 23 11 DA H4' H 4.236 0.006 .
99 23 11 DA H5' H 3.994 0.009 .
100 23 11 DA H5'' H 3.944 0.001 2
101 23 11 DA H8 H 8.102 0.002 1
102 24 12 DC H1' H 5.920 0.002 .
103 24 12 DC H2' H 1.938 0.003 .
104 24 12 DC H2'' H 1.988 0.007 2
105 24 12 DC H3' H 4.307 0.003 .
106 24 12 DC H4' H 3.862 0.002 .
107 24 12 DC H5 H 5.244 0.006 1
108 24 12 DC H5' H 3.903 0.005 .
109 24 12 DC H5'' H 3.866 0.010 2
110 24 12 DC H6 H 7.207 0.002 1
stop_
save_