data_18035 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; UNAC Tetraloops: To What Extent Can They Mimic GNRA Tetraloops ; _BMRB_accession_number 18035 _BMRB_flat_file_name bmr18035.str _Entry_type original _Submission_date 2011-11-01 _Accession_date 2011-11-01 _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 Zhao Q. . . 2 Huang H. . . 3 Nagaswamy U. . . 4 Xia Y. . . 5 Gao X. . . 6 Fox George E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-22 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'UNAC tetraloops: to what extent do they mimic GNRA tetraloops?' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22605553 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhao Qin . . 2 Huang Hung-Chung . . 3 Nagaswamy Uma . . 4 Xia Youlin . . 5 Gao Xiaolian . . 6 Fox George E. . stop_ _Journal_abbreviation Biopolymers _Journal_name_full Biopolymers _Journal_volume 97 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 617 _Page_last 628 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'UNAC Tetraloops' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label UGAC $UGAC stop_ _System_molecular_weight 7132.18842 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_UGAC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common UGAC _Molecular_mass 7132.18842 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; GGACCCGGCUGACGCUGGGU CC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 A 4 C 5 C 6 C 7 G 8 G 9 C 10 U 11 G 12 A 13 C 14 G 15 C 16 U 17 G 18 G 19 G 20 U 21 C 22 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 4A4U 4A4U . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $UGAC 'Haloarcula marismortui' 2238 Archaea . Haloarcula marismortui 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 $UGAC 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.3 mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $UGAC 0.3 mM '[U-13C; U-15N]' D2O 99.96 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address AutoDep . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS_software _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_experiment_1_1 _Saveframe_category NMR_applied_experiment _Experiment_name experiment_1 _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [7.0], temp [298], pressure [0.0], ionStrength [0.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.000 . pH pressure 1 . atm temperature 298.000 . K 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 HDO H 1 protons ppm 4.7 internal indirect . . . 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4a4u/ebi/UGAC_1.ppm.csh' loop_ _Experiment_label experiment_1 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name UGAC _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 G H1' H 5.763 0.014 1 2 1 1 G H2' H 4.425 0.01 1 3 1 1 G H3' H 4.148 . 1 4 1 1 G H4' H 4.234 . 1 5 1 1 G H8 H 8.095 . 1 6 2 2 G H8 H 7.463 0.002 1 7 3 3 A H1' H 5.950 0.007 1 8 3 3 A H2 H 7.776 0.006 1 9 3 3 A H8 H 7.888 0.001 1 10 4 4 C H1' H 5.331 0.003 1 11 4 4 C H2' H 4.217 0.008 1 12 4 4 C H3' H 3.983 0.01 1 13 4 4 C H5 H 5.184 0.866 1 14 4 4 C H6 H 7.378 0.009 1 15 5 5 C H5 H 5.430 0.002 1 16 5 5 C H6 H 7.710 0.009 1 17 6 6 C H1' H 5.557 . 1 18 6 6 C H2' H 4.294 0.007 1 19 6 6 C H5 H 5.445 0.007 1 20 6 6 C H6 H 7.699 0.008 1 21 7 7 G H1' H 5.650 0.003 1 22 7 7 G H2' H 4.027 0.006 1 23 7 7 G H3' H 4.231 0.01 1 24 7 7 G H8 H 7.455 0.005 1 25 8 8 G H1' H 5.686 0.006 1 26 8 8 G H3' H 4.387 0.001 1 27 8 8 G H8 H 7.232 0.046 1 28 9 9 C H1' H 5.546 0.012 1 29 9 9 C H2' H 4.220 0.02 1 30 9 9 C H3' H 3.981 . 1 31 9 9 C H5 H 5.039 0.008 1 32 9 9 C H6 H 7.350 0.012 1 33 10 10 U H1' H 5.384 0.056 1 34 10 10 U H2' H 4.242 0.024 1 35 10 10 U H3' H 4.330 0.134 1 36 10 10 U H4' H 4.023 0.007 1 37 10 10 U H5 H 5.566 0.024 1 38 10 10 U H6 H 7.556 0.116 1 39 11 11 G H1' H 5.751 0.254 1 40 11 11 G H2' H 4.159 0.034 1 41 11 11 G H3' H 4.429 0.237 1 42 11 11 G H4' H 4.223 . 1 43 11 11 G H8 H 7.735 0.037 1 44 12 12 A H1' H 5.834 0.013 1 45 12 12 A H2 H 8.053 0.006 1 46 12 12 A H2' H 4.296 0.061 1 47 12 12 A H3' H 4.171 0.073 1 48 12 12 A H4' H 3.833 0.222 1 49 12 12 A H8 H 8.072 0.038 1 50 13 13 C H1' H 5.247 0.02 1 51 13 13 C H5 H 5.607 0.015 1 52 13 13 C H6 H 7.751 0.047 1 53 14 14 G H1' H 4.963 0.034 1 54 14 14 G H2' H 4.218 0.044 1 55 14 14 G H3' H 4.243 0.042 1 56 14 14 G H8 H 7.754 0.013 1 57 15 15 C H1' H 5.338 0.146 1 58 15 15 C H2' H 4.229 0.007 1 59 15 15 C H3' H 4.025 0.009 1 60 15 15 C H5 H 5.188 0.01 1 61 15 15 C H6 H 7.522 0.835 1 62 16 16 U H1' H 5.694 0.007 1 63 16 16 U H2' H 4.404 0.003 1 64 16 16 U H5 H 5.645 0.008 1 65 16 16 U H6 H 7.718 0.062 1 66 17 17 G H1' H 5.718 0.009 1 67 17 17 G H2' H 4.421 0.002 1 68 17 17 G H3' H 4.004 0.01 1 69 17 17 G H8 H 7.165 0.153 1 70 18 18 G H1' H 5.704 0.002 1 71 18 18 G H2' H 4.316 0.009 1 72 18 18 G H8 H 7.848 0.018 1 73 19 19 G H1' H 5.705 0.017 1 74 19 19 G H8 H 7.630 0.178 1 75 20 20 U H1' H 5.052 . 1 76 20 20 U H2' H 4.023 0.008 1 77 20 20 U H3' H 4.018 0.004 1 78 20 20 U H5 H 5.051 0.006 1 79 20 20 U H6 H 7.742 0.007 1 80 21 21 C H1' H 5.568 0.002 1 81 21 21 C H2' H 4.082 0.026 1 82 21 21 C H3' H 4.320 0.001 1 83 21 21 C H5 H 5.624 0.006 1 84 21 21 C H6 H 7.836 0.498 1 85 22 22 C H1' H 5.662 0.084 1 86 22 22 C H2' H 3.876 0.001 1 87 22 22 C H5 H 5.551 0.006 1 88 22 22 C H6 H 7.649 0.009 1 stop_ save_