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_