data_16714 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a human Xist RNA A-repeat AUCG tetraloop hairpin essential for X-inactivation ; _BMRB_accession_number 16714 _BMRB_flat_file_name bmr16714.str _Entry_type original _Submission_date 2010-02-09 _Accession_date 2010-02-09 _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 Duszczyk Malgorzata M. . 2 Sattler Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 120 "13C chemical shifts" 104 "15N chemical shifts" 45 "31P chemical shifts" 13 "coupling constants" 42 "residual dipolar couplings" 29 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-16 update BMRB 'update entry citation' 2011-08-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'H, 13C, 15N and P chemical shift assignments of a human Xist RNA A-repeat tetraloop hairpin essential for X-chromosome inactivation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21779925 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Duszczyk Malgorzata M. . 2 Sattler Michael . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 6 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 75 _Page_last 77 _Year 2012 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'The Xist RNA A-repeat comprises a novel AUCG tetraloop fold and a platform for multimerization' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Duszczyk Malgorzata M. . 2 Wutz Anton . . 3 Rybin Vladimir . . 4 Sattler Michael . . stop_ _Journal_abbreviation 'PLoS Biol' _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword A-repeats NMR X-Inactivation 'Xist RNA' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'AUCG tetraloop hairpin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'AUCG tetraloop hairpin' $entity stop_ _System_molecular_weight 4475.8 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common 'AUCG tetraloop hairpin' _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Essential for initiation of X-Chromosome Inactivation in female mammals' stop_ _Details 'hairpin 1 from the 6th human A-repeat corresponding to nucleotides 609-622 in M97168.1 GenBank entry. The third G-C base-pair is replaced by C-G to facilitate chemical shift assignments and the closing G-U base pair is replaced by G-C' ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence GGCGCAUCGGCGCC loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 C 4 G 5 C 6 A 7 U 8 C 9 G 10 G 11 C 12 G 13 C 14 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 GB M97168.1 XIST . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity Human 9606 Eukaryota Metazoa Homo sapiens XIST 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 $entity 'enzymatic semisynthesis' . . . . . 'In vitro transcription using T7 RNA polymerase from a DNA template' 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 $entity 1.0 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 0.02 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.2 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 0.02 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.8 1.2 '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 10 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' EDTA 0.02 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.8 1.2 '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 10 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' EDTA 0.02 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.2 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 0.02 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' 'filamentous bacteriophage Pf1' 18 mg/ml 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details 'sample 50% isotope labeled, 50% unlabeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.4 mM '[U-98% 13C; U-98% 15N]' $entity 0.4 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 0.02 % 'natural abundance' 'sodium azide' 0.02 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NUChemiCS _Saveframe_category software _Name NUChemiCS _Version . loop_ _Vendor _Address _Electronic_address 'Wijmenga, Kruithof, Hilbers' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 900 _Details cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details cryoprobe save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_with_watergate_and_waterflipback_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY with watergate and waterflipback' _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_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_HNN-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNN-COSY _Sample_label $sample_3 save_ save_HNN-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNN-COSY _Sample_label $sample_6 save_ save_HNN-COSY_long-range_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNN-COSY long-range' _Sample_label $sample_4 save_ save_HNN-COSY_with_adiabatic_refocusing_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNN-COSY with adiabatic refocusing' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HMQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY-HMQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-HMQC' _Sample_label $sample_4 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_HCN_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCN' _Sample_label $sample_4 save_ save_3D_HCP_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCP' _Sample_label $sample_4 save_ save_2D_1H-13C_HC-TROSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HC-TROSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HC-TROSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HC-TROSY' _Sample_label $sample_5 save_ save_3D_HCCH-E.COSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-E.COSY' _Sample_label $sample_4 save_ save_3D_forward_directed_HCCH-E.COSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D forward directed HCCH-E.COSY' _Sample_label $sample_4 save_ save_3D_HCP_spin-echo-diff_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCP spin-echo-diff' _Sample_label $sample_4 save_ save_2D_1H-13C_selective_HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C selective HSQC' _Sample_label $sample_4 save_ save_TROSY_relayed_HCCH-COSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name 'TROSY relayed HCCH-COSY' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH pressure 1 . atm temperature 278 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'H2O dataset' 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 _Reference_correction_type water H 1 protons ppm 5.017 internal direct . . . 1.000000000 temperature water N 15 protons ppm 5.017 internal indirect . . . 0.101329118 temperature stop_ save_ save_chemical_shift_reference_2 _Saveframe_category chemical_shift_reference _Details 'D2O dataset' 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 _Reference_correction_type water C 13 protons ppm 4.785 internal indirect . . . 0.251449530 temperature water H 1 protons ppm 4.785 internal direct . . . 1.000000000 temperature water N 15 protons ppm 4.785 internal indirect . . . 0.101329118 temperature water P 31 protons ppm 4.785 internal indirect . . . 0.404808636 temperature 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY with watergate and waterflipback' '2D 1H-15N HSQC' HNN-COSY stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'AUCG tetraloop hairpin' _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 2 G H1 H 13.47 0.02 1 2 2 2 G N1 N 148.6 0.1 1 3 3 3 C H41 H 8.60 0.02 2 4 3 3 C H42 H 6.71 0.02 2 5 3 3 C N3 N 196.5 0.1 1 6 3 3 C N4 N 99.2 0.1 1 7 4 4 G H1 H 13.00 0.02 1 8 4 4 G N1 N 147.6 0.1 1 9 5 5 C H41 H 7.93 0.02 2 10 5 5 C H42 H 6.83 0.02 2 11 5 5 C N3 N 195.6 0.1 1 12 5 5 C N4 N 98.2 0.1 1 13 6 6 A H62 H 6.72 0.02 2 14 6 6 A N6 N 80.5 0.1 1 15 8 8 C H41 H 7.23 0.02 2 16 8 8 C H42 H 6.78 0.02 2 17 8 8 C N4 N 95.0 0.1 1 18 10 10 G H1 H 12.74 0.02 1 19 10 10 G H22 H 6.54 0.02 2 20 10 10 G N1 N 148.0 0.1 1 21 10 10 G N2 N 73.5 0.1 1 22 11 11 C H41 H 8.60 0.02 2 23 11 11 C H42 H 6.69 0.02 2 24 11 11 C N3 N 197.0 0.1 1 25 11 11 C N4 N 98.0 0.1 1 26 12 12 G H1 H 13.05 0.02 1 27 12 12 G N1 N 147.8 0.1 1 28 13 13 C H41 H 8.64 0.02 2 29 13 13 C H42 H 6.98 0.02 2 30 13 13 C N3 N 197.4 0.1 1 31 13 13 C N4 N 100.0 0.1 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 'HNN-COSY long-range' 'HNN-COSY with adiabatic refocusing' '3D 1H-13C NOESY-HMQC' '3D HCCH-COSY' '3D HCN' '3D HCP' 'TROSY relayed HCCH-COSY' stop_ loop_ _Sample_label $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_2 _Mol_system_component_name 'AUCG tetraloop hairpin' _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 5.66 0.02 1 2 1 1 G H2' H 4.57 0.02 1 3 1 1 G H3' H 4.65 0.02 1 4 1 1 G H4' H 4.51 0.02 1 5 1 1 G H8 H 8.15 0.02 1 6 1 1 G C1' C 92.6 0.2 1 7 1 1 G C2' C 75.2 0.2 1 8 1 1 G C3' C 72.9 0.2 1 9 1 1 G C4' C 81.9 0.2 1 10 1 1 G C8 C 139.7 0.2 1 11 1 1 G N9 N 169.1 0.1 1 12 2 2 G H1' H 5.90 0.02 1 13 2 2 G H2' H 4.54 0.02 1 14 2 2 G H3' H 4.68 0.02 1 15 2 2 G H4' H 4.48 0.02 1 16 2 2 G H5' H 4.61 0.02 2 17 2 2 G H5'' H 4.20 0.02 2 18 2 2 G H8 H 7.65 0.02 1 19 2 2 G C1' C 93.1 0.2 1 20 2 2 G C2' C 75.6 0.2 1 21 2 2 G C3' C 72.5 0.2 1 22 2 2 G C4' C 82.6 0.2 1 23 2 2 G C5' C 64.7 0.2 1 24 2 2 G C8 C 136.7 0.2 1 25 2 2 G N1 N 147.1 0.1 1 26 2 2 G N7 N 232.0 0.1 1 27 2 2 G N9 N 169.5 0.1 1 28 2 2 G P P -4.2 0.1 1 29 3 3 C H1' H 5.56 0.02 1 30 3 3 C H2' H 4.53 0.02 1 31 3 3 C H3' H 4.55 0.02 1 32 3 3 C H4' H 4.46 0.02 1 33 3 3 C H5 H 5.27 0.02 1 34 3 3 C H5' H 4.59 0.02 2 35 3 3 C H5'' H 4.11 0.02 2 36 3 3 C H6 H 7.69 0.02 1 37 3 3 C C1' C 93.6 0.2 1 38 3 3 C C2' C 75.6 0.2 1 39 3 3 C C3' C 72.0 0.2 1 40 3 3 C C4' C 81.8 0.2 1 41 3 3 C C5 C 97.4 0.2 1 42 3 3 C C5' C 64.2 0.2 1 43 3 3 C C6 C 140.4 0.2 1 44 3 3 C N1 N 150.2 0.1 1 45 3 3 C N3 N 196.7 0.1 1 46 3 3 C P P -3.86 0.1 1 47 4 4 G H1' H 5.76 0.02 1 48 4 4 G H2' H 4.49 0.02 1 49 4 4 G H3' H 4.56 0.02 1 50 4 4 G H4' H 4.48 0.02 1 51 4 4 G H5' H 4.54 0.02 2 52 4 4 G H5'' H 4.14 0.02 2 53 4 4 G H8 H 7.58 0.02 1 54 4 4 G C1' C 92.7 0.2 1 55 4 4 G C2' C 75.4 0.2 1 56 4 4 G C3' C 72.7 0.2 1 57 4 4 G C4 C 151.3 0.2 1 58 4 4 G C4' C 82.3 0.2 1 59 4 4 G C5 C 118.3 0.2 1 60 4 4 G C5' C 64.9 0.2 1 61 4 4 G C6 C 160.7 0.2 1 62 4 4 G C8 C 136.0 0.2 1 63 4 4 G N1 N 146.7 0.1 1 64 4 4 G N7 N 235.1 0.1 1 65 4 4 G N9 N 169.2 0.1 1 66 4 4 G P P -4.1 0.1 1 67 5 5 C H1' H 5.51 0.02 1 68 5 5 C H2' H 4.60 0.02 1 69 5 5 C H3' H 4.38 0.02 1 70 5 5 C H4' H 4.43 0.02 1 71 5 5 C H5 H 5.15 0.02 1 72 5 5 C H5' H 4.51 0.02 2 73 5 5 C H5'' H 4.10 0.02 2 74 5 5 C H6 H 7.44 0.02 1 75 5 5 C C1' C 93.7 0.2 1 76 5 5 C C2' C 75.6 0.2 1 77 5 5 C C3' C 72.8 0.2 1 78 5 5 C C4' C 82.0 0.2 1 79 5 5 C C5 C 97.3 0.2 1 80 5 5 C C5' C 64.9 0.2 1 81 5 5 C C6 C 140.3 0.2 1 82 5 5 C N1 N 150.2 0.1 1 83 5 5 C N3 N 195.8 0.1 1 84 5 5 C P P -3.8 0.1 1 85 6 6 A H1' H 5.91 0.02 1 86 6 6 A H2 H 7.51 0.02 1 87 6 6 A H2' H 4.34 0.02 1 88 6 6 A H3' H 4.49 0.02 1 89 6 6 A H4' H 4.48 0.02 1 90 6 6 A H5' H 4.43 0.02 2 91 6 6 A H5'' H 4.14 0.02 2 92 6 6 A H8 H 8.06 0.02 1 93 6 6 A C1' C 93.2 0.2 1 94 6 6 A C2 C 154.6 0.2 1 95 6 6 A C2' C 75.6 0.2 1 96 6 6 A C3' C 73.7 0.2 1 97 6 6 A C4 C 149.0 0.2 1 98 6 6 A C4' C 83.0 0.2 1 99 6 6 A C5 C 120.7 0.2 1 100 6 6 A C5' C 66.0 0.2 1 101 6 6 A C6 C 157.0 0.2 1 102 6 6 A C8 C 140.0 0.2 1 103 6 6 A N7 N 231.2 0.1 1 104 6 6 A N9 N 170.3 0.2 1 105 6 6 A P P -4.4 0.1 1 106 7 7 U H1' H 5.74 0.02 1 107 7 7 U H2' H 4.22 0.02 1 108 7 7 U H3' H 4.43 0.02 1 109 7 7 U H4' H 4.27 0.02 1 110 7 7 U H5 H 5.44 0.02 1 111 7 7 U H5' H 4.21 0.02 2 112 7 7 U H5'' H 3.94 0.02 2 113 7 7 U H6 H 7.58 0.02 1 114 7 7 U C1' C 89.5 0.2 1 115 7 7 U C2' C 75.4 0.2 1 116 7 7 U C3' C 78.2 0.2 1 117 7 7 U C4' C 85.0 0.2 1 118 7 7 U C5 C 104.7 0.2 1 119 7 7 U C5' C 67.3 0.2 1 120 7 7 U C6 C 143.0 0.2 1 121 7 7 U N1 N 142.8 0.1 1 122 7 7 U N3 N 156.9 0.1 1 123 7 7 U P P -4.2 0.1 1 124 8 8 C H1' H 5.86 0.02 1 125 8 8 C H2' H 4.26 0.02 1 126 8 8 C H3' H 4.55 0.02 1 127 8 8 C H4' H 4.18 0.02 1 128 8 8 C H5 H 5.76 0.02 1 129 8 8 C H5' H 3.91 0.02 2 130 8 8 C H5'' H 3.81 0.02 2 131 8 8 C H6 H 7.54 0.02 1 132 8 8 C C1' C 91.2 0.2 1 133 8 8 C C2' C 76.4 0.2 1 134 8 8 C C3' C 77.6 0.2 1 135 8 8 C C4' C 84.4 0.2 1 136 8 8 C C5 C 98.7 0.2 1 137 8 8 C C5' C 67.8 0.2 1 138 8 8 C C6 C 143.1 0.2 1 139 8 8 C N1 N 151.2 0.1 1 140 8 8 C N3 N 199.5 0.1 1 141 8 8 C P P -3.8 0.1 1 142 9 9 G H1' H 5.99 0.02 1 143 9 9 G H2' H 4.97 0.02 1 144 9 9 G H3' H 4.97 0.02 1 145 9 9 G H4' H 4.64 0.02 1 146 9 9 G H5' H 4.32 0.02 2 147 9 9 G H5'' H 4.27 0.02 2 148 9 9 G H8 H 8.02 0.02 1 149 9 9 G C1' C 90.6 0.2 1 150 9 9 G C2' C 75.4 0.2 1 151 9 9 G C3' C 77.5 0.2 1 152 9 9 G C4 C 153.4 0.2 1 153 9 9 G C4' C 85.3 0.2 1 154 9 9 G C5 C 119.1 0.2 1 155 9 9 G C5' C 68.3 0.2 1 156 9 9 G C6 C 160.7 0.2 1 157 9 9 G C8 C 140.8 0.2 1 158 9 9 G N7 N 235.8 0.1 1 159 9 9 G N9 N 167.7 0.1 1 160 9 9 G P P -3.4 0.1 1 161 10 10 G H1' H 5.61 0.02 1 162 10 10 G H2' H 4.71 0.02 1 163 10 10 G H3' H 4.52 0.02 1 164 10 10 G H4' H 4.62 0.02 1 165 10 10 G H5' H 4.40 0.02 2 166 10 10 G H5'' H 4.35 0.02 2 167 10 10 G H8 H 8.08 0.02 1 168 10 10 G C1' C 92.5 0.2 1 169 10 10 G C2' C 75.1 0.2 1 170 10 10 G C3' C 75.0 0.2 1 171 10 10 G C4 C 151.8 0.2 1 172 10 10 G C4' C 83.6 0.2 1 173 10 10 G C5' C 68.6 0.2 1 174 10 10 G C8 C 138.1 0.2 1 175 10 10 G N1 N 147.2 0.1 1 176 10 10 G N7 N 233.2 0.1 1 177 10 10 G N9 N 168.7 0.1 1 178 10 10 G P P -4.1 0.1 1 179 11 11 C H1' H 5.62 0.02 1 180 11 11 C H2' H 4.61 0.02 1 181 11 11 C H3' H 4.54 0.02 1 182 11 11 C H4' H 4.51 0.02 1 183 11 11 C H5 H 5.31 0.02 1 184 11 11 C H5' H 4.57 0.02 2 185 11 11 C H5'' H 4.21 0.02 2 186 11 11 C H6 H 7.74 0.02 1 187 11 11 C C1' C 94.0 0.2 1 188 11 11 C C2' C 75.4 0.2 1 189 11 11 C C3' C 72.5 0.2 1 190 11 11 C C4' C 81.9 0.2 1 191 11 11 C C5 C 97.4 0.2 1 192 11 11 C C5' C 65.3 0.2 1 193 11 11 C C6 C 141.0 0.2 1 194 11 11 C N1 N 150.7 0.1 1 195 11 11 C N3 N 197.1 0.1 1 196 11 11 C P P -4.0 0.1 1 197 12 12 G H1' H 5.76 0.02 1 198 12 12 G H2' H 4.53 0.02 1 199 12 12 G H3' H 4.63 0.02 1 200 12 12 G H4' H 4.51 0.02 1 201 12 12 G H5' H 4.57 0.02 2 202 12 12 G H5'' H 4.15 0.02 2 203 12 12 G H8 H 7.67 0.02 1 204 12 12 G C1' C 92.6 0.2 1 205 12 12 G C2' C 75.3 0.2 1 206 12 12 G C3' C 72.9 0.2 1 207 12 12 G C4 C 151.4 0.2 1 208 12 12 G C4' C 82.0 0.2 1 209 12 12 G C5 C 118.2 0.2 1 210 12 12 G C5' C 65.2 0.2 1 211 12 12 G C6 C 160.7 0.2 1 212 12 12 G C8 C 136.2 0.2 1 213 12 12 G N1 N 147.1 0.1 1 214 12 12 G N7 N 234.8 0.1 1 215 12 12 G N9 N 169.2 0.1 1 216 12 12 G P P -4.5 0.1 1 217 13 13 C H1' H 5.55 0.02 1 218 13 13 C H2' H 4.32 0.02 1 219 13 13 C H3' H 4.46 0.02 1 220 13 13 C H4' H 4.44 0.02 1 221 13 13 C H5 H 5.29 0.02 1 222 13 13 C H5' H 4.59 0.02 2 223 13 13 C H5'' H 4.11 0.02 2 224 13 13 C H6 H 7.73 0.02 1 225 13 13 C C1' C 94.0 0.2 1 226 13 13 C C2' C 75.6 0.2 1 227 13 13 C C3' C 72.0 0.2 1 228 13 13 C C4' C 81.8 0.2 1 229 13 13 C C5 C 97.1 0.2 1 230 13 13 C C5' C 64.2 0.2 1 231 13 13 C C6 C 140.9 0.2 1 232 13 13 C N1 N 151.2 0.1 1 233 13 13 C N3 N 197.0 0.1 1 234 13 13 C P P -4.2 0.1 1 235 14 14 C H1' H 5.76 0.02 1 236 14 14 C H2' H 4.05 0.02 1 237 14 14 C H3' H 4.16 0.02 1 238 14 14 C H4' H 4.19 0.02 1 239 14 14 C H5 H 5.62 0.02 1 240 14 14 C H5' H 4.52 0.02 2 241 14 14 C H5'' H 4.09 0.02 2 242 14 14 C H6 H 7.69 0.02 1 243 14 14 C C1' C 93.0 0.2 1 244 14 14 C C2' C 77.6 0.2 1 245 14 14 C C3' C 69.4 0.2 1 246 14 14 C C4' C 83.1 0.2 1 247 14 14 C C5 C 98.5 0.2 1 248 14 14 C C5' C 64.9 0.2 1 249 14 14 C C6 C 141.2 0.2 1 250 14 14 C N1 N 152.4 0.1 1 251 14 14 C P P -4.2 0.1 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D HCCH-E.COSY' '3D forward directed HCCH-E.COSY' '3D HCP spin-echo-diff' '2D 1H-13C selective HSQC' stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'AUCG tetraloop hairpin' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JCP 5 C C2' 6 A P 0.9 . . 1.0 2 3JCP 7 U C2' 8 C P 6.3 . . 1.0 3 3JCP 8 C C2' 9 G P 4.6 . . 1.0 4 3JCP 9 G C2' 10 G P 4.2 . . 1.0 5 3JCP 10 G C2' 11 C P 0.0 . . 1.0 6 3JHH 2 G H4' 2 G H5' 4.4 . . 1.0 7 3JHH 2 G H4' 2 G H5'' 0.0 . . 1.0 8 3JHH 2 G H1' 2 G H2' 0.8 . . 1.0 9 3JHH 2 G H3' 2 G H4' 9.7 . . 1.0 10 3JHH 3 C H1' 3 C H2' 0.5 . . 1.0 11 3JHH 4 G H1' 4 G H2' 0.1 . . 1.0 12 3JHH 4 G H3' 4 G H4' 10.7 . . 1.0 13 3JHH 5 C H1' 5 C H2' 1.9 . . 1.0 14 3JHH 5 C H3' 5 C H4' 10.1 . . 1.0 15 3JHH 6 A H4' 6 A H5' 0.0 . . 1.0 16 3JHH 6 A H4' 6 A H5'' 0.0 . . 1.0 17 3JHH 6 A H1' 6 A H2' 0.8 . . 1.0 18 3JHH 6 A H3' 6 A H4' 10.4 . . 1.0 19 3JHH 7 U H4' 7 U H5' 0.0 . . 1.0 20 3JHH 7 U H4' 7 U H5'' 0.0 . . 1.0 21 3JHH 7 U H1' 7 U H2' 7.2 . . 1.0 22 3JHH 7 U H3' 7 U H4' 1.7 . . 1.0 23 3JHH 8 C H4' 8 C H5' 0.0 . . 1.0 24 3JHH 8 C H4' 8 C H5'' 2.1 . . 1.0 25 3JHH 8 C H1' 8 C H2' 5.0 . . 1.0 26 3JHH 8 C H3' 8 C H4' 2.5 . . 1.0 27 3JHH 9 G H4' 9 G H5' 3.3 . . 1.0 28 3JHH 9 G H4' 9 G H5'' 0.0 . . 1.0 29 3JHH 9 G H1' 9 G H2' 4.9 . . 1.0 30 3JHH 9 G H3' 9 G H4' 2.8 . . 1.0 31 3JHH 10 G H4' 10 G H5' 0.0 . . 1.0 32 3JHH 10 G H4' 10 G H5'' 8.0 . . 1.0 33 3JHH 10 G H1' 10 G H2' 2.3 . . 1.0 34 3JHH 10 G H3' 10 G H4' 7.1 . . 1.0 35 3JHH 11 C H1' 11 C H2' 0.9 . . 1.0 36 3JHH 11 C H3' 11 C H4' 11.8 . . 1.0 37 3JHH 12 G H1' 12 G H2' 0.1 . . 1.0 38 3JHH 12 G H3' 12 G H4' 10.6 . . 1.0 39 3JHH 13 C H1' 13 C H2' 0.5 . . 1.0 40 3JHH 13 C H3' 13 C H4' 10.9 . . 1.0 41 3JHH 14 C H1' 14 C H2' 1.1 . . 1.0 42 3JHH 14 C H3' 14 C H4' 9.9 . . 1.0 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_2 $sample_5 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error 1DHCC 2 G H3' 2 G C3' 0.2 ? ? . . 1.0 1DHCC 3 C H1' 3 C C1' 5.7 ? ? . . 1.0 1DHCC 5 C H1' 5 C C1' 2.4 ? ? . . 1.0 1DHCC 5 C H3' 5 C C3' 13.6 ? ? . . 1.0 1DHCC 5 C H5 5 C C5 7.3 ? ? . . 1.0 1DHCC 5 C H6 5 C C6 2.7 ? ? . . 1.0 1DHCC 6 A H3' 6 A C3' 3.8 ? ? . . 1.0 1DHCC 6 A H4' 6 A C4' 7.8 ? ? . . 1.0 1DHCC 6 A H8 6 A C8 4.6 ? ? . . 1.0 1DHCC 7 U H1' 7 U C1' 2.6 ? ? . . 1.0 1DHCC 7 U H2' 7 U C2' 3.9 ? ? . . 1.0 1DHCC 7 U H3' 7 U C3' -9.4 ? ? . . 1.0 1DHCC 7 U H4' 7 U C4' 0.3 ? ? . . 1.0 1DHCC 7 U H5 7 U C5 4.9 ? ? . . 1.0 1DHCC 7 U H6 7 U C6 4.6 ? ? . . 1.0 1DHCC 8 C H1' 8 C C1' -0.7 ? ? . . 1.0 1DHCC 8 C H3' 8 C C3' -2.0 ? ? . . 1.0 1DHCC 8 C H4' 8 C C4' -0.4 ? ? . . 1.0 1DHCC 8 C H5 8 C C5 -0.7 ? ? . . 1.0 1DHCC 8 C H6 8 C C6 4.5 ? ? . . 1.0 1DHCC 10 G H1' 10 G C1' -6.5 ? ? . . 1.0 1DHCC 10 G H2' 10 G C2' 4.2 ? ? . . 1.0 1DHCC 10 G H8 10 G C8 4.7 ? ? . . 1.0 1DHCC 11 C H1' 11 C C1' -13.1 ? ? . . 1.0 1DHCC 11 C H3' 11 C C3' 3.2 ? ? . . 1.0 1DHCC 12 G H8 12 G C8 2.8 ? ? . . 1.0 1DHCC 13 C H1' 13 C C1' 1.2 ? ? . . 1.0 1DHCC 13 C H3' 13 C C3' 5.8 ? ? . . 1.0 1DHCC 13 C H5 13 C C5 5.0 ? ? . . 1.0 stop_ _Details . _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_