data_5927
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR Structure of a Cyclic Polyamide-DNA Complex
;
_BMRB_accession_number 5927
_BMRB_flat_file_name bmr5927.str
_Entry_type original
_Submission_date 2003-08-29
_Accession_date 2003-08-29
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Zhang Q. . .
2 Dwyer T. . .
3 Tsui V. . .
4 Case D. . .
5 Cho J. . .
6 Dervan P. B. .
7 Wemmer D. E. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 197
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2004-07-23 original author 'original release'
2010-07-16 update BMRB 'update DNA residue label to two-letter code'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'NMR Structure of a Cyclic Polyamide-DNA Complex'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 15212545
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Zhang Q. . .
2 Dwyer T. J. .
3 Tsui V. . .
4 Case D. A. .
5 Cho J. . .
6 Dervan P. B. .
7 Wemmer D. E. .
stop_
_Journal_abbreviation 'J. Am. Chem. Soc.'
_Journal_volume 126
_Journal_issue 25
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 7958
_Page_last 7966
_Year 2004
_Details .
loop_
_Keyword
'Cyclic Polyamide'
DNA
stop_
save_
##################################
# Molecular system description #
##################################
save_system_TGTTA
_Saveframe_category molecular_system
_Mol_system_name 5'-D(*CP*GP*CP*TP*AP*AP*CP*AP*GP*GP*C)-3'
_Abbreviation_common TGTTA
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'strand 1' $TGTTA
'strand 2' $TAACA
'Cyclic Polyamide' $CYE
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state duplex
_System_paramagnetic no
_System_thiol_state 'not present'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_TGTTA
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class DNA
_Name_common TGTTA
_Abbreviation_common TGTTA
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 11
_Mol_residue_sequence GCCTGTTAGCG
loop_
_Residue_seq_code
_Residue_label
1 DG 2 DC 3 DC 4 DT 5 DG
6 DT 7 DT 8 DA 9 DG 10 DC
11 DG
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
save_TAACA
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class DNA
_Name_common TAACA
_Abbreviation_common TAACA
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
_Residue_count 11
_Mol_residue_sequence CGCTAACAGGC
loop_
_Residue_seq_code
_Residue_label
1 DC 2 DG 3 DC 4 DT 5 DA
6 DA 7 DC 8 DA 9 DG 10 DG
11 DC
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
#############
# Ligands #
#############
save_CYE
_Saveframe_category ligand
_Mol_type non-polymer
_Name_common "CYE (45-(3-AMINOPROPYL)-5,11,22,28,34-PENTAMETHYL-3,9,15,20,26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37,42,45,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4,7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA-1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-DODECAENE)"
_BMRB_code .
_PDB_code CYE
_Molecular_mass 948.021
_Mol_charge 1
_Mol_paramagnetic .
_Mol_aromatic yes
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Mon Jun 13 15:46:54 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N16 N16 N . 0 . ?
C2 C2 C . 0 . ?
C3 C3 C . 0 . ?
C39 C39 C . 0 . ?
N14 N14 N . 0 . ?
C38 C38 C . 0 . ?
C36 C36 C . 0 . ?
N13 N13 N . 0 . ?
C35 C35 C . 0 . ?
O7 O7 O . 0 . ?
C34 C34 C . 0 . ?
C31 C31 C . 0 . ?
C30 C30 C . 0 . ?
N11 N11 N . 0 . ?
C29 C29 C . 0 . ?
O6 O6 O . 0 . ?
C28 C28 C . 0 . ?
C25 C25 C . 0 . ?
C24 C24 C . 0 . ?
N9 N9 N . 0 . ?
C23 C23 C . 0 . ?
O5 O5 O . 0 . ?
C41 C41 C . 0 . ?
C21 C21 C . 0 . ?
C20 C20 C . 0 . ?
N8 N8 N . 0 . ?
C22 C22 C . 0 . ?
O4 O4 O . 0 . ?
C19 C19 C . 0 . ?
C16 C16 C . 0 . ?
C15 C15 C . 0 . ?
N6 N6 N . 0 . ?
C14 C14 C . 0 . ?
O3 O3 O . 0 . ?
C13 C13 C . 0 . ?
C10 C10 C . 0 . ?
C9 C9 C . 0 . ?
N4 N4 N . 0 . ?
C8 C8 C . 0 . ?
O2 O2 O . 0 . ?
C7 C7 C . 0 . ?
N2 N2 N . 0 . ?
C4 C4 C . 0 . ?
N15 N15 N . 0 . ?
C44 C44 C . 0 . ?
O8 O8 O . 0 . ?
C45 C45 C . 0 . ?
C43 C43 C . 0 . ?
C42 C42 C . 0 . ?
N1 N1 N . 0 . ?
C1 C1 C . 0 . ?
O1 O1 O . 0 . ?
C40 C40 C . 0 . ?
C37 C37 C . 0 . ?
C5 C5 C . 0 . ?
N3 N3 N . 0 . ?
C6 C6 C . 0 . ?
C11 C11 C . 0 . ?
N5 N5 N . 0 . ?
C12 C12 C . 0 . ?
C17 C17 C . 0 . ?
N7 N7 N . 0 . ?
C18 C18 C . 0 . ?
C26 C26 C . 0 . ?
N10 N10 N . 1 . ?
C27 C27 C . 0 . ?
C32 C32 C . 0 . ?
N12 N12 N . 0 . ?
C33 C33 C . 0 . ?
H55 H55 H . 0 . ?
H56 H56 H . 0 . ?
H2 H2 H . 0 . ?
H3 H3 H . 0 . ?
H4 H4 H . 0 . ?
H5 H5 H . 0 . ?
H43 H43 H . 0 . ?
H44 H44 H . 0 . ?
H42 H42 H . 0 . ?
H40 H40 H . 0 . ?
H35 H35 H . 0 . ?
H34 H34 H . 0 . ?
H29 H29 H . 0 . ?
H28 H28 H . 0 . ?
H45 H45 H . 0 . ?
H46 H46 H . 0 . ?
H26 H26 H . 0 . ?
H27 H27 H . 0 . ?
H24 H24 H . 0 . ?
H25 H25 H . 0 . ?
H23 H23 H . 0 . ?
H17 H17 H . 0 . ?
H16 H16 H . 0 . ?
H11 H11 H . 0 . ?
H10 H10 H . 0 . ?
H51 H51 H . 0 . ?
H52 H52 H . 0 . ?
H53 H53 H . 0 . ?
H49 H49 H . 0 . ?
H50 H50 H . 0 . ?
H47 H47 H . 0 . ?
H48 H48 H . 0 . ?
H1 H1 H . 0 . ?
H41 H41 H . 0 . ?
H6 H6 H . 0 . ?
H7 H7 H . 0 . ?
H8 H8 H . 0 . ?
H9 H9 H . 0 . ?
H12 H12 H . 0 . ?
H13 H13 H . 0 . ?
H14 H14 H . 0 . ?
H15 H15 H . 0 . ?
H18 H18 H . 0 . ?
H19 H19 H . 0 . ?
H20 H20 H . 0 . ?
H22 H22 H . 0 . ?
H30 H30 H . 0 . ?
H21 H21 H . 0 . ?
H31 H31 H . 0 . ?
H32 H32 H . 0 . ?
H33 H33 H . 0 . ?
H36 H36 H . 0 . ?
H37 H37 H . 0 . ?
H38 H38 H . 0 . ?
H39 H39 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 N16 C2 ? ?
SING N16 H55 ? ?
SING N16 H56 ? ?
SING C2 C3 ? ?
SING C2 H2 ? ?
SING C2 H3 ? ?
SING C3 C39 ? ?
SING C3 H4 ? ?
SING C3 H5 ? ?
SING C39 N14 ? ?
SING C39 H43 ? ?
SING C39 H44 ? ?
SING N14 C38 ? ?
SING N14 C40 ? ?
DOUB C38 C36 ? ?
SING C38 H42 ? ?
SING C36 N13 ? ?
SING C36 C37 ? ?
SING N13 C35 ? ?
SING N13 H40 ? ?
DOUB C35 O7 ? ?
SING C35 C34 ? ?
DOUB C34 C31 ? ?
SING C34 N12 ? ?
SING C31 C30 ? ?
SING C31 H35 ? ?
SING C30 N11 ? ?
DOUB C30 C32 ? ?
SING N11 C29 ? ?
SING N11 H34 ? ?
DOUB C29 O6 ? ?
SING C29 C28 ? ?
DOUB C28 C25 ? ?
SING C28 N10 ? ?
SING C25 C24 ? ?
SING C25 H29 ? ?
SING C24 N9 ? ?
DOUB C24 C26 ? ?
SING N9 C23 ? ?
SING N9 H28 ? ?
DOUB C23 O5 ? ?
SING C23 C41 ? ?
SING C41 C21 ? ?
SING C41 H45 ? ?
SING C41 H46 ? ?
SING C21 C20 ? ?
SING C21 H26 ? ?
SING C21 H27 ? ?
SING C20 N8 ? ?
SING C20 H24 ? ?
SING C20 H25 ? ?
SING N8 C22 ? ?
SING N8 H23 ? ?
DOUB C22 O4 ? ?
SING C22 C19 ? ?
DOUB C19 C16 ? ?
SING C19 N7 ? ?
SING C16 C15 ? ?
SING C16 H17 ? ?
SING C15 N6 ? ?
DOUB C15 C17 ? ?
SING N6 C14 ? ?
SING N6 H16 ? ?
DOUB C14 O3 ? ?
SING C14 C13 ? ?
DOUB C13 C10 ? ?
SING C13 N5 ? ?
SING C10 C9 ? ?
SING C10 H11 ? ?
SING C9 N4 ? ?
DOUB C9 C11 ? ?
SING N4 C8 ? ?
SING N4 H10 ? ?
DOUB C8 O2 ? ?
SING C8 C7 ? ?
DOUB C7 N2 ? ?
SING C7 N3 ? ?
SING N2 C4 ? ?
SING C4 N15 ? ?
DOUB C4 C5 ? ?
SING N15 C44 ? ?
SING N15 H51 ? ?
DOUB C44 O8 ? ?
SING C44 C45 ? ?
SING C45 C43 ? ?
SING C45 H52 ? ?
SING C45 H53 ? ?
SING C43 C42 ? ?
SING C43 H49 ? ?
SING C43 H50 ? ?
SING C42 N1 ? ?
SING C42 H47 ? ?
SING C42 H48 ? ?
SING N1 C1 ? ?
SING N1 H1 ? ?
DOUB C1 O1 ? ?
SING C1 C40 ? ?
DOUB C40 C37 ? ?
SING C37 H41 ? ?
SING C5 N3 ? ?
SING C5 H6 ? ?
SING N3 C6 ? ?
SING C6 H7 ? ?
SING C6 H8 ? ?
SING C6 H9 ? ?
SING C11 N5 ? ?
SING C11 H12 ? ?
SING N5 C12 ? ?
SING C12 H13 ? ?
SING C12 H14 ? ?
SING C12 H15 ? ?
SING C17 N7 ? ?
SING C17 H18 ? ?
SING N7 C18 ? ?
SING C18 H19 ? ?
SING C18 H20 ? ?
SING C18 H22 ? ?
SING C26 N10 ? ?
SING C26 H30 ? ?
SING N10 C27 ? ?
SING N10 H21 ? ?
SING C27 H31 ? ?
SING C27 H32 ? ?
SING C27 H33 ? ?
SING C32 N12 ? ?
SING C32 H36 ? ?
SING N12 C33 ? ?
SING C33 H37 ? ?
SING C33 H38 ? ?
SING C33 H39 ? ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$TGTTA . . . . . .
$TAACA . . . . . .
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
$TGTTA 'chemical synthesis' . . . . .
$TAACA 'chemical synthesis' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details
;
The cyclic polyamide was synthesized as in ref(Cho, 1995) The duplex DNA were synthesized
using the phosphite triester method on an Applied Biosystems 381A synthesizer and purified
by HPLC(Pelton and Wemmer, 1989)
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$TGTTA . mM 1 2.5 .
$TAACA . mM 1 2.5 .
EDTA 0.1 mM . . .
'sodium phosphate' 10 mM . . .
stop_
save_
############################
# Computer software used #
############################
save_FELIX
_Saveframe_category software
_Name FELIX
_Version 2.3
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AMX
_Field_strength 600
_Details .
save_
save_NMR_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer GE
_Model .
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_1H-13C_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-13C HSQC'
_Sample_label $sample_1
save_
save_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name NOESY
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 7.0 0.2 n/a
temperature 298 0.5 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_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
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
H2O H 1 protons ppm 4.78 internal direct cylindrical internal parallel 1 $entry_citation $entry_citation
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
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'strand 1'
_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 DG H8 H 7.99 . 1
2 . 1 DG H1' H 6.04 . 1
3 . 1 DG H2'' H 2.81 . 1
4 . 1 DG H2' H 2.7 . 1
5 . 1 DG H3' H 4.85 . 1
6 . 1 DG H4' H 4.26 . 1
7 . 1 DG H5'' H 3.77 . 1
8 . 1 DG H5' H 3.77 . 1
9 . 2 DC H6 H 7.57 . 1
10 . 2 DC H5 H 5.4 . 1
11 . 2 DC H1' H 6.19 . 1
12 . 2 DC H2'' H 2.63 . 1
13 . 2 DC H2' H 2.29 . 1
14 . 2 DC H3' H 4.92 . 1
15 . 2 DC H4' H 4.33 . 1
16 . 2 DC H5'' H 4.19 . 1
17 . 2 DC H5' H 4.19 . 1
18 . 3 DC H6 H 7.63 . 1
19 . 3 DC H5 H 5.64 . 1
20 . 3 DC H1' H 6.05 . 1
21 . 3 DC H2'' H 2.63 . 1
22 . 3 DC H2' H 2.14 . 1
23 . 3 DC H3' H 4.88 . 1
24 . 3 DC H4' H 4.21 . 1
25 . 3 DC H5'' H 4.17 . 1
26 . 3 DC H5' H 4.23 . 1
27 . 4 DT H6 H 7.56 . 1
28 . 4 DT H71 H 1.75 . 1
29 . 4 DT H72 H 1.75 . 1
30 . 4 DT H73 H 1.75 . 1
31 . 4 DT H1' H 5.76 . 1
32 . 4 DT H2'' H 2.54 . 1
33 . 4 DT H2' H 2.43 . 1
34 . 4 DT H3' H 4.96 . 1
35 . 4 DT H5'' H 3.93 . 1
36 . 4 DT H5' H 4.21 . 1
37 . 5 DG H8 H 8.08 . 1
38 . 5 DG H1' H 5.94 . 1
39 . 5 DG H2'' H 2.78 . 1
40 . 5 DG H2' H 2.58 . 1
41 . 5 DG H3' H 5.05 . 1
42 . 5 DG H4' H 4.36 . 1
43 . 5 DG H5'' H 4.04 . 1
44 . 5 DG H5' H 4.15 . 1
45 . 6 DT H6 H 7.18 . 1
46 . 6 DT H71 H 1.43 . 1
47 . 6 DT H72 H 1.43 . 1
48 . 6 DT H73 H 1.43 . 1
49 . 6 DT H1' H 5.4 . 1
50 . 6 DT H2'' H 2.41 . 1
51 . 6 DT H2' H 1.6 . 1
52 . 6 DT H3' H 4.59 . 1
53 . 6 DT H4' H 2 . 1
54 . 6 DT H5'' H 3.67 . 1
55 . 6 DT H5' H 3.88 . 1
56 . 7 DT H6 H 7.1 . 1
57 . 7 DT H71 H 1.7 . 1
58 . 7 DT H72 H 1.7 . 1
59 . 7 DT H73 H 1.7 . 1
60 . 7 DT H1' H 5.43 . 1
61 . 7 DT H2'' H 2.44 . 1
62 . 7 DT H2' H 1.73 . 1
63 . 7 DT H3' H 4.55 . 1
64 . 7 DT H4' H 2.29 . 1
65 . 7 DT H5'' H 3.47 . 1
66 . 7 DT H5' H 3.75 . 1
67 . 8 DA H8 H 8.16 . 1
68 . 8 DA H2 H 7.37 . 1
69 . 8 DA H1' H 5.46 . 1
70 . 8 DA H2'' H 2.36 . 1
71 . 8 DA H2' H 2.24 . 1
72 . 8 DA H3' H 4.68 . 1
73 . 8 DA H4' H 2.53 . 1
74 . 8 DA H5'' H 3.75 . 1
75 . 8 DA H5' H 3.46 . 1
76 . 9 DG H8 H 7.53 . 1
77 . 9 DG H1' H 5.57 . 1
78 . 9 DG H2'' H 2.49 . 1
79 . 9 DG H2' H 2.37 . 1
80 . 9 DG H3' H 4.86 . 1
81 . 9 DG H4' H 4.22 . 1
82 . 9 DG H5'' H 3.6 . 1
83 . 9 DG H5' H 3.74 . 1
84 . 10 DC H6 H 7.27 . 1
85 . 10 DC H5 H 5.28 . 1
86 . 10 DC H1' H 5.76 . 1
87 . 10 DC H2'' H 2.32 . 1
88 . 10 DC H2' H 1.89 . 1
89 . 10 DC H3' H 4.8 . 1
90 . 10 DC H4' H 4.13 . 1
91 . 10 DC H5'' H 4.08 . 1
92 . 10 DC H5' H 4.14 . 1
93 . 11 DG H8 H 7.92 . 1
94 . 11 DG H1' H 6.14 . 1
95 . 11 DG H2'' H 2.6 . 1
96 . 11 DG H2' H 2.36 . 1
97 . 11 DG H3' H 4.66 . 1
98 . 11 DG H4' H 4.17 . 1
99 . 11 DG H5'' H 4.17 . 1
100 . 11 DG H5' H 4.07 . 1
stop_
save_
save_chemical_shift_set_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'strand 2'
_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 DC H6 H 7.64 . 1
2 . 1 DC H5 H 5.89 . 1
3 . 1 DC H1' H 5.8 . 1
4 . 1 DC H2'' H 2.44 . 1
5 . 1 DC H2' H 2 . 1
6 . 1 DC H3' H 4.72 . 1
7 . 1 DC H4' H 4.08 . 1
8 . 1 DC H5'' H 3.73 . 1
9 . 1 DC H5' H 4.08 . 1
10 . 2 DG H8 H 7.99 . 1
11 . 2 DG H1' H 5.97 . 1
12 . 2 DG H2'' H 2.8 . 1
13 . 2 DG H2' H 2.71 . 1
14 . 2 DG H3' H 5.01 . 1
15 . 2 DG H4' H 4.38 . 1
16 . 2 DG H5'' H 4.11 . 1
17 . 2 DG H5' H 4 . 1
18 . 3 DC H6 H 7.46 . 1
19 . 3 DC H5 H 5.41 . 1
20 . 3 DC H1' H 6.02 . 1
21 . 3 DC H2'' H 2.57 . 1
22 . 3 DC H2' H 2.14 . 1
23 . 3 DC H3' H 4.8 . 1
24 . 3 DC H4' H 4.26 . 1
25 . 3 DC H5'' H 3.99 . 1
26 . 3 DC H5' H 4.07 . 1
27 . 4 DT H6 H 7.44 . 1
28 . 4 DT H71 H 1.78 . 1
29 . 4 DT H72 H 1.78 . 1
30 . 4 DT H73 H 1.78 . 1
31 . 4 DT H1' H 5.59 . 1
32 . 4 DT H2'' H 2.32 . 1
33 . 4 DT H2' H 2.06 . 1
34 . 4 DT H3' H 4.89 . 1
35 . 4 DT H4' H 4.01 . 1
36 . 4 DT H5'' H 4 . 1
37 . 4 DT H5' H 3.93 . 1
38 . 5 DA H8 H 8.37 . 1
39 . 5 DA H2 H 7.82 . 1
40 . 5 DA H1' H 5.41 . 1
41 . 5 DA H2'' H 2.81 . 1
42 . 5 DA H2' H 2.71 . 1
43 . 5 DA H3' H 4.96 . 1
44 . 5 DA H4' H 4.9 . 1
45 . 5 DA H5' H 4.05 . 1
46 . 6 DA H8 H 8.03 . 1
47 . 6 DA H2 H 8.1 . 1
48 . 6 DA H1' H 5.43 . 1
49 . 6 DA H2'' H 2.62 . 1
50 . 6 DA H2' H 2.08 . 1
51 . 6 DA H3' H 4.72 . 1
52 . 6 DA H4' H 2.78 . 1
53 . 6 DA H5'' H 3.55 . 1
54 . 6 DA H5' H 3.71 . 1
55 . 7 DC H6 H 6.85 . 1
56 . 7 DC H5 H 5.21 . 1
57 . 7 DC H1' H 5.23 . 1
58 . 7 DC H2'' H 2.18 . 1
59 . 7 DC H2' H 1.36 . 1
60 . 7 DC H3' H 4.49 . 1
61 . 7 DC H4' H 1.86 . 1
62 . 7 DC H5'' H 3.75 . 1
63 . 7 DC H5' H 3.54 . 1
64 . 8 DA H8 H 8.02 . 1
65 . 8 DA H2 H 7.55 . 1
66 . 8 DA H1' H 5.42 . 1
67 . 8 DA H2'' H 2.48 . 1
68 . 8 DA H2' H 2.22 . 1
69 . 8 DA H3' H 4.67 . 1
70 . 8 DA H4' H 3.79 . 1
71 . 8 DA H5'' H 3.34 . 1
72 . 8 DA H5' H 3.63 . 1
73 . 9 DG H8 H 7.5 . 1
74 . 9 DG H1' H 5.29 . 1
75 . 9 DG H2'' H 2.49 . 1
76 . 9 DG H2' H 2.39 . 1
77 . 9 DG H3' H 4.87 . 1
78 . 9 DG H4' H 4.22 . 1
79 . 9 DG H5'' H 3.66 . 1
80 . 9 DG H5' H 3.98 . 1
81 . 10 DG H8 H 7.62 . 1
82 . 10 DG H1' H 5.97 . 1
83 . 10 DG H2'' H 2.69 . 1
84 . 10 DG H2' H 2.45 . 1
85 . 10 DG H3' H 4.89 . 1
86 . 10 DG H4' H 4.38 . 1
87 . 10 DG H5'' H 3.56 . 1
88 . 10 DG H5' H 3.99 . 1
89 . 11 DC H6 H 7.43 . 1
90 . 11 DC H5 H 5.34 . 1
91 . 11 DC H1' H 6.18 . 1
92 . 11 DC H2'' H 2.15 . 1
93 . 11 DC H2' H 2.15 . 1
94 . 11 DC H3' H 4.5 . 1
95 . 11 DC H4' H 4.05 . 1
96 . 11 DC H5'' H 4.01 . 1
97 . 11 DC H5' H 4.07 . 1
stop_
save_