data_15571
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR STRUCTURE OF RNA DUPLEX
;
_BMRB_accession_number 15571
_BMRB_flat_file_name bmr15571.str
_Entry_type new
_Submission_date 2007-11-28
_Accession_date 2007-11-28
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Popenda Lukasz . .
2 Adamiak Ryszard W. .
3 Gdaniec Zofia . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 182
"13C chemical shifts" 124
"31P chemical shifts" 17
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2008-05-29 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
15572 'RNA DUPLEX CONTAINING SINGLE ADENOSINE BULGE'
stop_
save_
#############################
# Citation for this entry #
#############################
save_Citation_1
_Saveframe_category entry_citation
_Citation_title 'Bulged adenosine influence on the RNA duplex conformation in solution'
_Citation_status published
_Citation_type journal
_PubMed_ID 18399645
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Popenda Lukasz . .
2 Adamiak Ryszard W. .
3 Gdaniec Zofia . .
stop_
_Journal_abbreviation Biochemistry
_Journal_volume 47
_Journal_issue 18
_Page_first 5059
_Page_last 5067
_Year 2008
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'RNA DUPLEX'
loop_
_Mol_system_component_name
_Mol_label
'RNA (5'-R(*GP*CP*AP*GP*AP*GP*AP*GP*CP*G)-3')' $RNA_(5'-R(*GP*CP*AP*GP*AP*GP*AP*GP*CP*G)-3')
'RNA (5'-R(*CP*GP*CP*UP*CP*UP*CP*UP*GP*C)-3')' $RNA_(5'-R(*CP*GP*CP*UP*CP*UP*CP*UP*GP*C)-3')
stop_
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
save_
########################
# Monomeric polymers #
########################
save_RNA_(5'-R(*GP*CP*AP*GP*AP*GP*AP*GP*CP*G)-3')
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class RNA
_Name_common RNA_(5'-R(*GP*CP*AP*GP*AP*GP*AP*GP*CP*G)-3')
_Molecular_mass 3279.074
_Mol_thiol_state 'not present'
##############################
# Polymer residue sequence #
##############################
_Residue_count 10
_Mol_residue_sequence GCAGAGAGCG
loop_
_Residue_seq_code
_Residue_label
1 G 2 C 3 A 4 G 5 A
6 G 7 A 8 G 9 C 10 G
stop_
save_
save_RNA_(5'-R(*CP*GP*CP*UP*CP*UP*CP*UP*GP*C)-3')
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class RNA
_Name_common RNA_(5'-R(*CP*GP*CP*UP*CP*UP*CP*UP*GP*C)-3')
_Molecular_mass 3089.881
_Mol_thiol_state 'not present'
_Residue_count 10
_Mol_residue_sequence CGCUCUCUGC
loop_
_Residue_seq_code
_Residue_label
1 C 2 G 3 C 4 U 5 C
6 U 7 C 8 U 9 G 10 C
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$RNA_(5'-R(*GP*CP*AP*GP*AP*GP*AP*GP*CP*G)-3') . . . . . .
$RNA_(5'-R(*CP*GP*CP*UP*CP*UP*CP*UP*GP*C)-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
_Details
$RNA_(5'-R(*GP*CP*AP*GP*AP*GP*AP*GP*CP*G)-3') 'chemical synthesis' . . . . ? 'synthesized using phosphoramidite chemistry'
$RNA_(5'-R(*CP*GP*CP*UP*CP*UP*CP*UP*GP*C)-3') 'chemical synthesis' . . . . ? 'synthesized using phosphoramidite chemistry'
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$RNA_(5'-R(*GP*CP*AP*GP*AP*GP*AP*GP*CP*G)-3') 0.5 mM 'natural abundance'
$RNA_(5'-R(*CP*GP*CP*UP*CP*UP*CP*UP*GP*C)-3') 0.5 mM 'natural abundance'
D2O 100 % '[U-100% 2H]'
NaCl 50 mM 'natural abundance'
'sodium phosphate' 10 mM 'natural abundance'
EDTA 0.1 mM 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$RNA_(5'-R(*GP*CP*AP*GP*AP*GP*AP*GP*CP*G)-3') 0.5 mM 'natural abundance'
$RNA_(5'-R(*CP*GP*CP*UP*CP*UP*CP*UP*GP*C)-3') 0.5 mM 'natural abundance'
D2O 10 % '[U-100% 2H]'
H2O 90 % .
NaCl 50 mM 'natural abundance'
'sodium phosphate' 10 mM 'natural abundance'
EDTA 0.1 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR_NIH
_Saveframe_category software
_Name XPLOR-NIH
_Version 2.18
loop_
_Vendor
_Address
_Electronic_address
'C.D. Schwieters, J.J. Kuszewski, N. Tjandra and G.M. Clore' . .
stop_
loop_
_Task
'structure solution'
refinement
stop_
save_
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version 2.0
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
processing
stop_
save_
save_Felix
_Saveframe_category software
_Name Felix
_Version 2000
loop_
_Vendor
_Address
_Electronic_address
'Accelrys Software Inc.' . .
stop_
loop_
_Task
'chemical shift assignment'
'peak picking'
stop_
save_
save_CURVES
_Saveframe_category software
_Name CURVES
_Version 5.3
loop_
_Vendor
_Address
_Electronic_address
'Lavery and Sklenar' . .
stop_
loop_
_Task
'data analysis'
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
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_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_DQF-COSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_2D_1H-31P_HSQC_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-31P HSQC'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_2
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details '50 mM NaCl, 10 mM sodium phosphate, 0.1 mM EDTA'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 298 . K
pH 6.8 . pH
pressure 1 . atm
'ionic strength' 60 . mM
stop_
save_
save_sample_conditions_2
_Saveframe_category sample_conditions
_Details '50 mM NaCl, 10 mM sodium phosphate, 0.1 mM EDTA'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 293 . K
pH 6.8 . pH
pressure 1 . atm
'ionic strength' 60 . mM
stop_
save_
save_sample_conditions_3
_Saveframe_category sample_conditions
_Details '50 mM NaCl, 10 mM sodium phosphate, 0.1 mM EDTA'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 283 . K
pH 6.8 . pH
pressure 1 . atm
'ionic strength' 60 . mM
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
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
DSS H 1 'methyl protons' ppm 0.0 internal direct ? ? ? 1.0
DSS C 13 'methyl carbons' ppm 0.0 internal indirect ? ? ? 0.251449530
TMP P 31 phosphorus ppm 0.0 internal indirect ? ? ? 0.404808636
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
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D 1H-13C HSQC'
'2D 1H-31P HSQC'
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 'RNA (5'-R(*GP*CP*AP*GP*AP*GP*AP*GP*CP*G)-3')'
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 G H1' H 5.75 0.01 1
2 1 1 G H2' H 4.80 0.01 1
3 1 1 G H3' H 4.58 0.01 1
4 1 1 G H4' H 4.40 0.01 1
5 1 1 G H5' H 4.06 0.01 2
6 1 1 G H5'' H 3.92 0.01 2
7 1 1 G H8 H 8.09 0.01 1
8 1 1 G C1' C 92.60 0.10 1
9 1 1 G C2' C 74.90 0.10 1
10 1 1 G C3' C 74.20 0.10 1
11 1 1 G C4' C 85.00 0.10 1
12 1 1 G C5' C 62.40 0.10 1
13 1 1 G C8 C 138.80 0.10 1
14 2 2 C H1' H 5.64 0.01 1
15 2 2 C H2' H 4.63 0.01 1
16 2 2 C H3' H 4.64 0.01 1
17 2 2 C H4' H 4.50 0.01 1
18 2 2 C H5 H 5.35 0.01 1
19 2 2 C H5' H 4.56 0.01 2
20 2 2 C H5'' H 4.22 0.01 2
21 2 2 C H6 H 7.86 0.01 1
22 2 2 C H41 H 8.52 0.01 2
23 2 2 C H42 H 6.87 0.01 2
24 2 2 C C1' C 93.80 0.10 1
25 2 2 C C2' C 75.40 0.20 1
26 2 2 C C3' C 72.70 0.10 1
27 2 2 C C4' C 82.70 0.10 1
28 2 2 C C5 C 97.30 0.20 1
29 2 2 C C5' C 65.20 0.20 1
30 2 2 C C6 C 141.60 0.10 1
31 2 2 C P P -4.26 0.01 1
32 3 3 A H1' H 5.98 0.01 1
33 3 3 A H2 H 6.96 0.01 1
34 3 3 A H2' H 4.70 0.01 1
35 3 3 A H3' H 4.76 0.01 1
36 3 3 A H4' H 4.53 0.01 1
37 3 3 A H5' H 4.56 0.01 2
38 3 3 A H5'' H 4.21 0.01 2
39 3 3 A H8 H 8.02 0.01 1
40 3 3 A H61 H 7.75 0.01 2
41 3 3 A H62 H 6.32 0.01 2
42 3 3 A C1' C 92.90 0.10 1
43 3 3 A C2 C 152.40 0.10 1
44 3 3 A C2' C 75.70 0.10 1
45 3 3 A C3' C 73.00 0.10 1
46 3 3 A C4' C 82.00 0.20 1
47 3 3 A C5' C 65.20 0.20 1
48 3 3 A C8 C 139.60 0.10 1
49 3 3 A P P -3.81 0.01 1
50 4 4 G H1 H 12.47 0.01 1
51 4 4 G H1' H 5.56 0.01 1
52 4 4 G H2' H 4.51 0.01 1
53 4 4 G H3' H 4.48 0.01 1
54 4 4 G H4' H 4.48 0.01 1
55 4 4 G H5' H 4.47 0.01 2
56 4 4 G H5'' H 4.09 0.01 2
57 4 4 G H8 H 7.15 0.01 1
58 4 4 G H21 H 8.01 0.01 2
59 4 4 G H22 H 6.07 0.01 2
60 4 4 G C1' C 92.60 0.10 1
61 4 4 G C2' C 75.30 0.10 1
62 4 4 G C3' C 72.60 0.20 1
63 4 4 G C4' C 81.90 0.20 1
64 4 4 G C8 C 135.70 0.10 1
65 4 4 G P P -3.94 0.01 1
66 5 5 A H1' H 5.91 0.01 1
67 5 5 A H2 H 7.39 0.01 1
68 5 5 A H2' H 4.63 0.01 1
69 5 5 A H3' H 4.63 0.01 1
70 5 5 A H4' H 4.48 0.01 1
71 5 5 A H5' H 4.55 0.01 2
72 5 5 A H5'' H 4.11 0.01 2
73 5 5 A H8 H 7.66 0.01 1
74 5 5 A H62 H 6.53 0.01 2
75 5 5 A C1' C 92.70 0.20 1
76 5 5 A C2 C 153.30 0.10 1
77 5 5 A C2' C 75.60 0.20 1
78 5 5 A C3' C 72.70 0.10 1
79 5 5 A C4' C 81.90 0.20 1
80 5 5 A C8 C 139.10 0.10 1
81 6 6 G H1 H 12.53 0.01 1
82 6 6 G H1' H 5.58 0.01 1
83 6 6 G H2' H 4.51 0.01 1
84 6 6 G H3' H 4.46 0.01 1
85 6 6 G H4' H 4.46 0.01 1
86 6 6 G H5' H 4.43 0.01 2
87 6 6 G H5'' H 4.05 0.01 2
88 6 6 G H8 H 7.12 0.01 1
89 6 6 G H21 H 8.00 0.01 2
90 6 6 G H22 H 6.08 0.01 2
91 6 6 G C1' C 92.60 0.10 1
92 6 6 G C2' C 75.30 0.10 1
93 6 6 G C3' C 72.90 0.10 1
94 6 6 G C4' C 81.90 0.20 1
95 6 6 G C5' C 65.80 0.10 1
96 6 6 G C8 C 135.80 0.10 1
97 6 6 G P P -3.97 0.01 1
98 7 7 A H1' H 5.92 0.01 1
99 7 7 A H2 H 7.48 0.01 1
100 7 7 A H2' H 4.63 0.01 1
101 7 7 A H3' H 4.64 0.01 1
102 7 7 A H4' H 4.50 0.01 1
103 7 7 A H5' H 4.54 0.01 2
104 7 7 A H5'' H 4.11 0.01 2
105 7 7 A H8 H 7.68 0.01 1
106 7 7 A H62 H 6.64 0.01 2
107 7 7 A C1' C 92.70 0.20 1
108 7 7 A C2 C 153.40 0.10 1
109 7 7 A C2' C 75.60 0.20 1
110 7 7 A C3' C 72.50 0.10 1
111 7 7 A C4' C 81.90 0.20 1
112 7 7 A C8 C 139.20 0.10 1
113 7 7 A P P -4.15 0.01 1
114 8 8 G H1 H 13.54 0.01 1
115 8 8 G H1' H 5.63 0.01 1
116 8 8 G H2' H 4.43 0.01 1
117 8 8 G H3' H 4.40 0.01 1
118 8 8 G H4' H 4.43 0.01 1
119 8 8 G H5' H 4.48 0.01 2
120 8 8 G H5'' H 4.04 0.01 2
121 8 8 G H8 H 7.22 0.01 1
122 8 8 G C1' C 92.60 0.10 1
123 8 8 G C2' C 75.40 0.20 1
124 8 8 G C3' C 72.70 0.10 1
125 8 8 G C4' C 82.10 0.20 1
126 8 8 G C8 C 135.50 0.10 1
127 8 8 G P P -4.15 0.01 1
128 9 9 C H1' H 5.49 0.01 1
129 9 9 C H2' H 4.35 0.01 1
130 9 9 C H3' H 4.41 0.01 1
131 9 9 C H4' H 4.38 0.01 1
132 9 9 C H5 H 5.20 0.01 1
133 9 9 C H5' H 4.49 0.01 2
134 9 9 C H5'' H 4.04 0.01 2
135 9 9 C H6 H 7.45 0.01 1
136 9 9 C H41 H 8.42 0.01 2
137 9 9 C H42 H 6.92 0.01 2
138 9 9 C C1' C 93.90 0.20 1
139 9 9 C C2' C 75.50 0.20 1
140 9 9 C C3' C 72.40 0.10 1
141 9 9 C C4' C 81.90 0.20 1
142 9 9 C C5 C 97.50 0.10 1
143 9 9 C C5' C 64.80 0.20 1
144 9 9 C C6 C 140.10 0.10 1
145 9 9 C P P -4.40 0.01 1
146 10 10 G H1' H 5.84 0.01 1
147 10 10 G H2' H 4.14 0.01 1
148 10 10 G H3' H 4.29 0.01 1
149 10 10 G H4' H 4.24 0.01 1
150 10 10 G H5' H 4.41 0.01 2
151 10 10 G H5'' H 4.05 0.01 2
152 10 10 G H8 H 7.69 0.01 1
153 10 10 G C1' C 91.30 0.10 1
154 10 10 G C2' C 77.60 0.10 1
155 10 10 G C3' C 70.70 0.10 1
156 10 10 G C4' C 84.30 0.10 1
157 10 10 G C5' C 65.70 0.20 1
158 10 10 G C8 C 137.80 0.10 1
159 10 10 G P P -3.97 0.01 1
stop_
save_
save_assigned_chem_shift_list_1_2
_Saveframe_category assigned_chemical_shifts
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D 1H-13C HSQC'
'2D 1H-31P HSQC'
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 'RNA (5'-R(*CP*GP*CP*UP*CP*UP*CP*UP*GP*C)-3')'
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 C H1' H 5.72 0.01 1
2 1 1 C H2' H 4.53 0.01 1
3 1 1 C H3' H 4.60 0.01 1
4 1 1 C H4' H 4.37 0.01 1
5 1 1 C H5 H 6.09 0.01 1
6 1 1 C H5' H 4.05 0.01 2
7 1 1 C H5'' H 3.94 0.01 2
8 1 1 C H6 H 8.11 0.01 1
9 1 1 C H41 H 8.43 0.01 2
10 1 1 C C1' C 93.50 0.10 1
11 1 1 C C2' C 75.60 0.10 1
12 1 1 C C3' C 74.10 0.10 1
13 1 1 C C4' C 84.70 0.10 1
14 1 1 C C5 C 98.60 0.10 1
15 1 1 C C5' C 62.30 0.10 1
16 1 1 C C6 C 144.00 0.10 1
17 2 2 G H1 H 13.10 0.01 1
18 2 2 G H1' H 5.82 0.01 1
19 2 2 G H2' H 4.72 0.01 1
20 2 2 G H3' H 4.74 0.01 1
21 2 2 G H4' H 4.54 0.01 1
22 2 2 G H5' H 4.51 0.01 2
23 2 2 G H5'' H 4.21 0.01 2
24 2 2 G H8 H 7.97 0.01 1
25 2 2 G C1' C 92.50 0.10 1
26 2 2 G C2' C 75.10 0.10 1
27 2 2 G C3' C 73.40 0.10 1
28 2 2 G C4' C 82.70 0.10 1
29 2 2 G C5' C 65.50 0.20 1
30 2 2 G C8 C 137.40 0.10 1
31 2 2 G P P -3.80 0.01 1
32 3 3 C H1' H 5.60 0.01 1
33 3 3 C H2' H 4.43 0.01 1
34 3 3 C H3' H 4.52 0.01 1
35 3 3 C H4' H 4.50 0.01 1
36 3 3 C H5 H 5.36 0.01 1
37 3 3 C H5' H 4.58 0.01 2
38 3 3 C H5'' H 4.18 0.01 2
39 3 3 C H6 H 7.81 0.01 1
40 3 3 C H41 H 8.67 0.01 2
41 3 3 C H42 H 6.91 0.01 2
42 3 3 C C1' C 94.20 0.10 1
43 3 3 C C2' C 75.40 0.20 1
44 3 3 C C3' C 72.30 0.10 1
45 3 3 C C4' C 81.90 0.20 1
46 3 3 C C5 C 97.30 0.20 1
47 3 3 C C5' C 64.80 0.20 1
48 3 3 C C6 C 141.60 0.10 1
49 3 3 C P P -4.35 0.01 1
50 4 4 U H1' H 5.59 0.01 1
51 4 4 U H2' H 4.57 0.01 1
52 4 4 U H3 H 14.16 0.01 1
53 4 4 U H3' H 4.56 0.01 1
54 4 4 U H4' H 4.47 0.01 1
55 4 4 U H5 H 5.47 0.01 1
56 4 4 U H5' H 4.58 0.01 2
57 4 4 U H5'' H 4.14 0.01 2
58 4 4 U H6 H 7.96 0.01 1
59 4 4 U C1' C 93.70 0.10 1
60 4 4 U C2' C 75.20 0.20 1
61 4 4 U C3' C 72.20 0.10 1
62 4 4 U C4' C 81.90 0.20 1
63 4 4 U C5 C 103.30 0.10 1
64 4 4 U C6 C 142.10 0.10 1
65 4 4 U P P -4.34 0.01 1
66 5 5 C H1' H 5.58 0.01 1
67 5 5 C H2' H 4.34 0.01 1
68 5 5 C H3' H 4.48 0.01 1
69 5 5 C H4' H 4.47 0.01 1
70 5 5 C H5 H 5.71 0.01 1
71 5 5 C H5' H 4.55 0.01 2
72 5 5 C H5'' H 4.13 0.01 2
73 5 5 C H6 H 7.92 0.01 1
74 5 5 C H41 H 8.44 0.01 2
75 5 5 C H42 H 7.03 0.01 2
76 5 5 C C1' C 94.00 0.10 1
77 5 5 C C2' C 75.50 0.20 1
78 5 5 C C3' C 72.60 0.20 1
79 5 5 C C4' C 81.90 0.20 1
80 5 5 C C5 C 97.60 0.10 1
81 5 5 C C6 C 141.80 0.10 1
82 5 5 C P P -4.30 0.01 1
83 6 6 U H1' H 5.49 0.01 1
84 6 6 U H2' H 4.50 0.01 1
85 6 6 U H3 H 14.07 0.01 1
86 6 6 U H3' H 4.53 0.01 1
87 6 6 U H4' H 4.43 0.01 1
88 6 6 U H5 H 5.42 0.01 1
89 6 6 U H5' H 4.55 0.01 2
90 6 6 U H5'' H 4.11 0.01 2
91 6 6 U H6 H 7.93 0.01 1
92 6 6 U C1' C 93.90 0.20 1
93 6 6 U C2' C 75.30 0.10 1
94 6 6 U C3' C 72.20 0.10 1
95 6 6 U C4' C 82.10 0.20 1
96 6 6 U C5 C 103.10 0.10 1
97 6 6 U C6 C 142.10 0.10 1
98 6 6 U P P -4.58 0.01 1
99 7 7 C H1' H 5.54 0.01 1
100 7 7 C H2' H 4.32 0.01 1
101 7 7 C H3' H 4.48 0.01 1
102 7 7 C H4' H 4.44 0.01 1
103 7 7 C H5 H 5.66 0.01 1
104 7 7 C H5'' H 4.10 0.01 2
105 7 7 C H6 H 7.89 0.01 1
106 7 7 C H41 H 8.30 0.01 2
107 7 7 C H42 H 7.01 0.01 2
108 7 7 C C1' C 94.00 0.10 1
109 7 7 C C2' C 75.50 0.20 1
110 7 7 C C3' C 72.60 0.20 1
111 7 7 C C4' C 82.00 0.20 1
112 7 7 C C5 C 97.40 0.10 1
113 7 7 C C6 C 141.70 0.10 1
114 7 7 C P P -4.45 0.01 1
115 8 8 U H1' H 5.46 0.01 1
116 8 8 U H2' H 4.56 0.01 1
117 8 8 U H3 H 13.46 0.01 1
118 8 8 U H3' H 4.58 0.01 1
119 8 8 U H4' H 4.44 0.01 1
120 8 8 U H5 H 5.39 0.01 1
121 8 8 U H5' H 4.59 0.01 2
122 8 8 U H5'' H 4.10 0.01 2
123 8 8 U H6 H 7.83 0.01 1
124 8 8 U C1' C 93.60 0.10 1
125 8 8 U C2' C 75.20 0.20 1
126 8 8 U C3' C 72.40 0.10 1
127 8 8 U C4' C 82.00 0.20 1
128 8 8 U C5 C 103.70 0.10 1
129 8 8 U C5' C 64.40 0.20 1
130 8 8 U C6 C 141.50 0.10 1
131 8 8 U P P -4.40 0.01 1
132 9 9 G H1 H 12.65 0.01 1
133 9 9 G H1' H 5.79 0.01 1
134 9 9 G H2' H 4.37 0.01 1
135 9 9 G H3' H 4.60 0.01 1
136 9 9 G H4' H 4.45 0.01 1
137 9 9 G H5'' H 4.11 0.01 2
138 9 9 G H8 H 7.76 0.01 1
139 9 9 G H21 H 8.16 0.01 2
140 9 9 G H22 H 5.98 0.01 2
141 9 9 G C1' C 92.80 0.10 1
142 9 9 G C2' C 75.50 0.20 1
143 9 9 G C3' C 72.40 0.10 1
144 9 9 G C4' C 82.00 0.20 1
145 9 9 G C8 C 136.40 0.10 1
146 9 9 G P P -4.17 0.01 1
147 10 10 C H1' H 5.70 0.01 1
148 10 10 C H2' H 3.96 0.01 1
149 10 10 C H3' H 4.14 0.01 1
150 10 10 C H4' H 4.16 0.01 1
151 10 10 C H5 H 5.30 0.01 1
152 10 10 C H5' H 4.48 0.01 2
153 10 10 C H5'' H 4.02 0.01 2
154 10 10 C H6 H 7.52 0.01 1
155 10 10 C H41 H 8.37 0.01 2
156 10 10 C H42 H 7.15 0.01 2
157 10 10 C C1' C 92.70 0.10 1
158 10 10 C C2' C 77.50 0.10 1
159 10 10 C C3' C 69.70 0.10 1
160 10 10 C C4' C 83.40 0.10 1
161 10 10 C C5 C 97.40 0.10 1
162 10 10 C C5' C 65.20 0.10 1
163 10 10 C C6 C 141.50 0.10 1
164 10 10 C P P -4.33 0.01 1
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