data_5259
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution Structure of the modified Anticodon Stem-loop from E. coli tRNA(Phe)
;
_BMRB_accession_number 5259
_BMRB_flat_file_name bmr5259.str
_Entry_type original
_Submission_date 2002-01-11
_Accession_date 2002-01-11
_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 Cabello-Villegas J. . .
2 Winkler M. E. .
3 Nikonowicz E. P. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 131
"13C chemical shifts" 102
"15N chemical shifts" 13
"31P chemical shifts" 14
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2005-11-14 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
5256 'Unmodified anticodon Stem-loop from E. coli tRNA(Phe)'
stop_
_Original_release_date 2005-11-14
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Solution Conformations of Unmodified and A(37)N(6)-dimethylallyl Modified
Anticodon Stem-loops of Escherichia coli tRNA (Phe)
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code 22075324
_PubMed_ID 12079344
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Cabello-Villegas J. . .
2 Winkler M. E. .
3 Nikonowicz E. P. .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_volume 319
_Journal_issue 5
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 1015
_Page_last 1034
_Year 2002
_Details .
loop_
_Keyword
hairpin
'RNA stem-loop'
'trinucleotide loop'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_ACSL(Phe)
_Saveframe_category molecular_system
_Mol_system_name 'Anticodon Stem-loop of tRNA(Phe)'
_Abbreviation_common ACSL(Phe)
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'anticodon stem-loop of tRNA(PHE)' $ACSL(Phe)
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'not present'
_Database_query_date .
_Details
;
Structure coordinates for only the unmodified RNA hairpin were deposited.
Chemical shifts are reported here.
;
save_
########################
# Monomeric polymers #
########################
save_ACSL(Phe)
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class RNA
_Name_common 'anticodon stem-loop tRNA(Phe)'
_Abbreviation_common ACSL(Phe)
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 17
_Mol_residue_sequence GGGGAUUGAAXAUCCCC
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 27 G 2 28 G 3 29 G 4 30 G 5 31 A
6 32 U 7 33 U 8 34 G 9 35 A 10 36 A
11 37 6IA 12 38 A 13 39 U 14 40 C 15 41 C
16 42 C 17 43 C
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
######################
# Polymer residues #
######################
save_chem_comp_6IA
_Saveframe_category polymer_residue
_Mol_type 'RNA linking'
_Name_common N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
_BMRB_code .
_PDB_code 6IA
_Standard_residue_derivative .
_Molecular_mass 417.354
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jun 9 15:02:27 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
OP3 OP3 O . 0 . ?
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 . ?
C3' C3' C . 0 . ?
O3' O3' O . 0 . ?
C2' C2' C . 0 . ?
O2' O2' O . 0 . ?
C1' C1' C . 0 . ?
N9 N9 N . 0 . ?
C8 C8 C . 0 . ?
N7 N7 N . 0 . ?
C5 C5 C . 0 . ?
C6 C6 C . 0 . ?
N6 N6 N . 0 . ?
N1 N1 N . 0 . ?
C2 C2 C . 0 . ?
N3 N3 N . 0 . ?
C4 C4 C . 0 . ?
C12 C12 C . 0 . ?
C13 C13 C . 0 . ?
C14 C14 C . 0 . ?
C15 C15 C . 0 . ?
C16 C16 C . 0 . ?
HOP3 HOP3 H . 0 . ?
HOP2 HOP2 H . 0 . ?
H5' H5' H . 0 . ?
H5'' H5'' H . 0 . ?
H4' H4' H . 0 . ?
H3' H3' H . 0 . ?
HO3' HO3' H . 0 . ?
H2' H2' H . 0 . ?
HO2' HO2' H . 0 . ?
H1' H1' H . 0 . ?
H8 H8 H . 0 . ?
HN6 HN6 H . 0 . ?
H2 H2 H . 0 . ?
H121 H121 H . 0 . ?
H122 H122 H . 0 . ?
H131 H131 H . 0 . ?
H132 H132 H . 0 . ?
H14 H14 H . 0 . ?
H151 H151 H . 0 . ?
H152 H152 H . 0 . ?
H153 H153 H . 0 . ?
H161 H161 H . 0 . ?
H162 H162 H . 0 . ?
H163 H163 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 OP3 P ? ?
SING OP3 HOP3 ? ?
DOUB P OP1 ? ?
SING P OP2 ? ?
SING P O5' ? ?
SING OP2 HOP2 ? ?
SING O5' C5' ? ?
SING C5' C4' ? ?
SING C5' H5' ? ?
SING C5' H5'' ? ?
SING C4' O4' ? ?
SING C4' C3' ? ?
SING C4' H4' ? ?
SING O4' C1' ? ?
SING C3' O3' ? ?
SING C3' C2' ? ?
SING C3' H3' ? ?
SING O3' HO3' ? ?
SING C2' O2' ? ?
SING C2' C1' ? ?
SING C2' H2' ? ?
SING O2' HO2' ? ?
SING C1' N9 ? ?
SING C1' H1' ? ?
SING N9 C8 ? ?
SING N9 C4 ? ?
DOUB C8 N7 ? ?
SING C8 H8 ? ?
SING N7 C5 ? ?
SING C5 C6 ? ?
DOUB C5 C4 ? ?
SING C6 N6 ? ?
DOUB C6 N1 ? ?
SING N6 C12 ? ?
SING N6 HN6 ? ?
SING N1 C2 ? ?
DOUB C2 N3 ? ?
SING C2 H2 ? ?
SING N3 C4 ? ?
SING C12 C13 ? ?
SING C12 H121 ? ?
SING C12 H122 ? ?
SING C13 C14 ? ?
SING C13 H131 ? ?
SING C13 H132 ? ?
SING C14 C15 ? ?
SING C14 C16 ? ?
SING C14 H14 ? ?
SING C15 H151 ? ?
SING C15 H152 ? ?
SING C15 H153 ? ?
SING C16 H161 ? ?
SING C16 H162 ? ?
SING C16 H163 ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$ACSL(Phe) 'E. coli' 562 Bacteria . Escherichia coli
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
$ACSL(Phe) 'enzymatic semisynthesis' . . . . .
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
$ACSL(Phe) 2 mM '[U-98% 15N]'
NaCl 10.0 mM .
KPi 10.0 mM .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$ACSL(Phe) . mM 1.0 2.3 '[U-95% 13C]'
NaCl 10.0 mM . . .
KPi 10.0 mM . . .
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR
_Saveframe_category software
_Name X-PLOR
_Version '3.861 & 3.1'
loop_
_Task
refinement
'structure solution'
stop_
_Details 'Brunger, A.'
save_
save_FELIX
_Saveframe_category software
_Name FELIX
_Version 98
loop_
_Task
'data analysis'
stop_
_Details MSI-Biosym
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AMX
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_15N-separated_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_Sample_label .
save_
save_3D_13C-separated_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_Sample_label .
save_
save_DQF-COSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name DQF-COSY
_Sample_label .
save_
save_HNN-COSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HNN-COSY
_Sample_label .
save_
save_P31-1H_HetCor_5
_Saveframe_category NMR_applied_experiment
_Experiment_name 'P31-1H HetCor'
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name DQF-COSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HNN-COSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name 'P31-1H HetCor'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 20 . mM
pH 6.8 0.1 n/a
pressure 1 . atm
temperature 285 1 K
stop_
save_
save_sample_cond_2
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 20 . mM
pH 6.8 0.1 n/a
pressure 1 . atm
temperature 298 1 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
TSP C 13 'methyl carbon' ppm 0.00 external direct cylindrical external parallel 1.0 $entry_citation $entry_citation
H2O H 1 protons ppm 4.760 internal direct cylindrical internal parallel 1.0 $entry_citation $entry_citation
NH4OH N 15 nitrogen ppm 0.00 external direct cylindrical external parallel 1.0 $entry_citation $entry_citation
TMP P 31 phosphate ppm 0.00 external direct cylindrical external parallel 1.0 $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_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_2
stop_
_Sample_conditions_label $sample_cond_2
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'anticodon stem-loop of tRNA(PHE)'
_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 G H8 H 8.08 0.01 1
2 . 1 G H1' H 5.81 0.01 1
3 . 1 G H3' H 4.55 0.01 1
4 . 1 G H5' H 4.01 0.01 2
5 . 1 G H5'' H 3.89 0.01 2
6 . 1 G C3' C 73.94 0.05 1
7 . 1 G C5' C 62.34 0.05 1
8 . 1 G P P -0.99 0.01 1
9 . 2 G H8 H 7.47 0.01 1
10 . 2 G H1' H 5.92 0.01 1
11 . 2 G H2' H 4.66 0.01 1
12 . 2 G H3' H 4.59 0.01 1
13 . 2 G H4' H 4.51 0.01 1
14 . 2 G H5' H 4.5 0.01 2
15 . 2 G H5'' H 4.06 0.01 2
16 . 2 G C8 C 136.81 0.05 1
17 . 2 G C1' C 92.85 0.05 1
18 . 2 G C2' C 75.55 0.05 1
19 . 2 G C3' C 72.56 0.05 1
20 . 2 G C4' C 81.94 0.05 1
21 . 2 G C5' C 65.09 0.05 1
22 . 2 G P P -3.66 0.01 1
23 . 3 G H8 H 7.15 0.01 1
24 . 3 G H1' H 5.8 0.01 1
25 . 3 G H2' H 4.64 0.01 1
26 . 3 G H3' H 4.46 0.01 1
27 . 3 G H4' H 4.45 0.01 1
28 . 3 G H5' H 4.47 0.01 2
29 . 3 G H5'' H 4.06 0.01 2
30 . 3 G C8 C 136.2 0.05 1
31 . 3 G C1' C 92.88 0.05 1
32 . 3 G C2' C 75.6 0.05 1
33 . 3 G C3' C 72.28 0.05 1
34 . 3 G C4' C 81.88 0.05 1
35 . 3 G C5' C 65.33 0.05 1
36 . 3 G P P -3.62 0.01 1
37 . 4 G H8 H 7.06 0.01 1
38 . 4 G H1' H 5.75 0.01 1
39 . 4 G H2' H 4.63 0.01 1
40 . 4 G H3' H 4.43 0.01 1
41 . 4 G H4' H 4.46 0.01 1
42 . 4 G H5' H 4.39 0.01 2
43 . 4 G H5'' H 4.03 0.01 2
44 . 4 G C8 C 136.43 0.05 1
45 . 4 G C1' C 93.13 0.05 1
46 . 4 G C2' C 75.43 0.05 1
47 . 4 G C3' C 73.1 0.05 1
48 . 4 G C4' C 81.99 0.05 1
49 . 4 G C5' C 65.83 0.05 1
50 . 4 G P P -3.61 0.01 1
51 . 5 A H8 H 7.62 0.01 1
52 . 5 A H2 H 7.8 0.01 1
53 . 5 A H1' H 5.98 0.01 1
54 . 5 A H2' H 4.45 0.01 1
55 . 5 A H3' H 4.51 0.01 1
56 . 5 A H4' H 4.45 0.01 1
57 . 5 A H5' H 4.51 0.01 2
58 . 5 A H5'' H 4.08 0.01 2
59 . 5 A C8 C 139.68 0.05 1
60 . 5 A C2 C 154.17 0.05 1
61 . 5 A C1' C 93.47 0.05 1
62 . 5 A C2' C 75.57 0.05 1
63 . 5 A C3' C 72.59 0.05 1
64 . 5 A C4' C 82.3 0.05 1
65 . 5 A C5' C 64.93 0.05 1
66 . 5 A P P -3.97 0.01 1
67 . 6 U H6 H 7.4 0.01 1
68 . 6 U H5 H 5.02 0.01 1
69 . 6 U H1' H 5.6 0.01 1
70 . 6 U H2' H 4.09 0.01 1
71 . 6 U H3' H 4.39 0.01 1
72 . 6 U H4' H 4.34 0.01 1
73 . 6 U C6 C 141.55 0.05 1
74 . 6 U C5 C 103.3 0.05 1
75 . 6 U C1' C 92.03 0.05 1
76 . 6 U C2' C 76.03 0.05 1
77 . 6 U C3' C 73.65 0.05 1
78 . 6 U C4' C 83.03 0.05 1
79 . 6 U C5' C 64.67 0.05 1
80 . 6 U P P -4.36 0.01 1
81 . 7 U H6 H 7.61 0.01 1
82 . 7 U H5 H 5.54 0.01 1
83 . 7 U H1' H 5.8 0.01 1
84 . 7 U H2' H 4.34 0.01 1
85 . 7 U H4' H 4.31 0.01 1
86 . 7 U H5' H 4.14 0.01 2
87 . 7 U H5'' H 4.00 0.01 2
88 . 7 U C6 C 143.2 0.05 1
89 . 7 U C5 C 104.9 0.05 1
90 . 7 U C1' C 91.69 0.05 1
91 . 7 U C2' C 75.57 0.05 1
92 . 7 U C4' C 83.95 0.05 1
93 . 7 U C5' C 66.57 0.05 1
94 . 7 U P P -3.99 0.01 1
95 . 8 G H8 H 7.87 0.01 1
96 . 8 G H1' H 5.53 0.01 1
97 . 8 G H2' H 4.65 0.01 1
98 . 8 G H3' H 4.62 0.01 1
99 . 8 G H4' H 4.33 0.01 1
100 . 8 G H5' H 4.11 0.01 2
101 . 8 G H5'' H 4.02 0.01 2
102 . 8 G C8 C 140.04 0.05 1
103 . 8 G C1' C 88.36 0.05 1
104 . 8 G C2' C 75.03 0.05 1
105 . 8 G C3' C 77.5 0.05 1
106 . 8 G C4' C 84.17 0.05 1
107 . 8 G C5' C 67.15 0.05 1
108 . 9 A H8 H 8.04 0.01 1
109 . 9 A H2 H 7.92 0.01 1
110 . 9 A H1' H 5.46 0.01 1
111 . 9 A H3' H 4.62 0.01 1
112 . 9 A C8 C 141.01 0.05 1
113 . 9 A C2 C 155 0.05 1
114 . 9 A C2' C 75.03 0.05 1
115 . 9 A C4' C 84.17 0.05 1
116 . 9 A C5' C 67.15 0.05 1
117 . 9 A P P -3.46 0.01 1
118 . 10 A H8 H 7.89 0.01 1
119 . 10 A H2 H 7.79 0.01 1
120 . 10 A H1' H 5.66 0.01 1
121 . 10 A H4' H 4.13 0.01 1
122 . 10 A H5' H 4.20 0.01 2
123 . 10 A H5'' H 4.00 0.01 2
124 . 10 A C8 C 141.5 0.05 1
125 . 10 A C2 C 154.84 0.05 1
126 . 10 A C1' C 92.33 0.05 1
127 . 10 A C4' C 85.04 0.05 1
128 . 10 A C5' C 66.29 0.05 1
129 . 10 A P P -3.9 0.01 1
130 . 11 6IA H8 H 8.09 0.01 1
131 . 11 6IA H1' H 5.85 0.01 1
132 . 11 6IA H2' H 4.86 0.01 1
133 . 11 6IA H3' H 4.7 0.01 1
134 . 11 6IA H4' H 4.58 0.01 1
135 . 11 6IA H5' H 4.29 0.01 2
136 . 11 6IA C8 C 140.9 0.05 1
137 . 11 6IA C1' C 90.3 0.05 1
138 . 11 6IA C2' C 75.41 0.05 1
139 . 11 6IA C3' C 75.93 0.05 1
140 . 11 6IA C4' C 84.24 0.05 1
141 . 11 6IA C5' C 68.08 0.05 1
142 . 12 A H8 H 7.88 0.01 1
143 . 12 A H2 H 7.82 0.01 1
144 . 12 A H1' H 5.82 0.01 1
145 . 12 A H2' H 4.42 0.01 1
146 . 12 A C8 C 140.31 0.05 1
147 . 12 A C2 C 154.07 0.05 1
148 . 12 A C1' C 91.69 0.05 1
149 . 12 A C2' C 75.57 0.05 1
150 . 12 A C4' C 83.95 0.05 1
151 . 13 U H6 H 7.63 0.01 1
152 . 13 U H5 H 5.01 0.01 1
153 . 13 U H1' H 5.5 0.01 1
154 . 13 U H2' H 4.34 0.01 1
155 . 13 U H3' H 4.4 0.01 1
156 . 13 U H4' H 4.37 0.01 1
157 . 13 U H5' H 4.49 0.01 2
158 . 13 U H5'' H 4.04 0.01 2
159 . 13 U C6 C 142.07 0.05 1
160 . 13 U C5 C 103 0.05 1
161 . 13 U C1' C 93.5 0.05 1
162 . 13 U C2' C 75.2 0.05 1
163 . 13 U C3' C 72.2 0.05 1
164 . 13 U C4' C 81.95 0.05 1
165 . 13 U C5' C 64.31 0.05 1
166 . 13 U P P -4.48 0.01 1
167 . 14 C H6 H 7.83 0.01 1
168 . 14 C H5 H 5.54 0.01 1
169 . 14 C H1' H 5.59 0.01 1
170 . 14 C H2' H 4.29 0.01 1
171 . 14 C H3' H 4.45 0.01 1
172 . 14 C H4' H 4.39 0.01 1
173 . 14 C H5' H 4.49 0.01 2
174 . 14 C H5'' H 4.05 0.01 2
175 . 14 C C6 C 142.07 0.05 1
176 . 14 C C5 C 97.39 0.05 1
177 . 14 C C1' C 93.98 0.05 1
178 . 14 C C2' C 75.46 0.05 1
179 . 14 C C3' C 72.2 0.05 1
180 . 14 C C4' C 81.93 0.05 1
181 . 14 C C5' C 64.67 0.05 1
182 . 14 C P P -4.31 0.01 1
183 . 15 C H6 H 7.77 0.01 1
184 . 15 C H5 H 5.4 0.01 1
185 . 15 C H1' H 5.45 0.01 1
186 . 15 C H2' H 4.35 0.01 1
187 . 15 C H3' H 4.45 0.01 1
188 . 15 C H4' H 4.37 0.01 1
189 . 15 C H5' H 4.53 0.01 2
190 . 15 C H5'' H 4.03 0.01 2
191 . 15 C C6 C 141.6 0.05 1
192 . 15 C C5 C 97.45 0.05 1
193 . 15 C C1' C 94.15 0.05 1
194 . 15 C C2' C 75.22 0.05 1
195 . 15 C C3' C 71.94 0.05 1
196 . 15 C C4' C 81.82 0.05 1
197 . 15 C C5' C 64.26 0.05 1
198 . 15 C P P -4.3 0.01 1
199 . 16 C H6 H 7.78 0.01 1
200 . 16 C H5 H 5.41 0.01 1
201 . 16 C H1' H 5.45 0.01 1
202 . 16 C H2' H 4.24 0.01 1
203 . 16 C H3' H 4.45 0.01 1
204 . 16 C H4' H 4.37 0.01 1
205 . 16 C H5' H 4.52 0.01 2
206 . 16 C H5'' H 4.03 0.01 2
207 . 16 C C6 C 141.8 0.05 1
208 . 16 C C5 C 97.4 0.05 1
209 . 16 C C1' C 94.35 0.05 1
210 . 16 C C2' C 75.44 0.05 1
211 . 16 C C3' C 71.83 0.05 1
212 . 16 C C4' C 81.95 0.05 1
213 . 16 C C5' C 64.06 0.05 1
214 . 16 C P P -4.4 0.01 1
215 . 17 C H6 H 7.62 0.01 1
216 . 17 C H5 H 5.42 0.01 1
217 . 17 C H1' H 5.73 0.01 1
218 . 17 C H2' H 3.98 0.01 1
219 . 17 C H3' H 4.14 0.01 1
220 . 17 C H4' H 4.14 0.01 1
221 . 17 C H5' H 4.45 0.01 2
222 . 17 C H5'' H 4.05 0.01 2
223 . 17 C C6 C 141.8 0.05 1
224 . 17 C C5 C 97.95 0.05 1
225 . 17 C C1' C 92.96 0.05 1
226 . 17 C C2' C 77.44 0.05 1
227 . 17 C C3' C 69.56 0.05 1
228 . 17 C C4' C 83.43 0.05 1
229 . 17 C C5' C 64.95 0.05 1
230 . 17 C P P -4.21 0.01 1
stop_
save_
save_chemical_shift_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 'anticodon stem-loop of tRNA(PHE)'
_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 . 2 G H1 H 12.71 0.01 1
2 . 2 G N1 N 144.78 0.03 1
3 . 3 G H1 H 12.53 0.01 1
4 . 3 G N1 N 144.86 0.03 1
5 . 4 G H1 H 12.29 0.01 1
6 . 4 G N1 N 144.42 0.03 1
7 . 6 U H3 H 13.98 0.01 1
8 . 6 U N3 N 159.33 0.03 1
9 . 8 G H21 H 6.14 0.01 1
10 . 8 G N2 N 70.37 0.03 1
11 . 9 A H61 H 6.34 0.01 1
12 . 9 A N6 N 76.2 0.03 1
13 . 10 A H61 H 6.33 0.01 1
14 . 10 A N6 N 76.4 0.03 1
15 . 11 6IA HN6 H 6.71 0.01 1
16 . 11 6IA N6 N 89.45 0.03 1
17 . 13 U H3 H 14.09 0.01 1
18 . 13 U N3 N 159.58 0.03 1
19 . 14 C H41 H 6.95 0.01 1
20 . 14 C H42 H 8.41 0.01 1
21 . 14 C N4 N 95.51 0.03 1
22 . 15 C H41 H 6.84 0.01 1
23 . 15 C H42 H 8.41 0.01 1
24 . 15 C N4 N 95.19 0.03 1
25 . 16 C H41 H 6.87 0.01 1
26 . 16 C H42 H 8.40 0.01 1
27 . 16 C N4 N 95.15 0.03 1
28 . 17 C H41 H 6.95 0.01 1
29 . 17 C H42 H 8.22 0.01 1
30 . 17 C N4 N 94.1 0.03 1
stop_
save_