data_25661 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments of a the GTP class II RNA aptamer in complex with GTP ; _BMRB_accession_number 25661 _BMRB_flat_file_name bmr25661.str _Entry_type original _Submission_date 2015-06-15 _Accession_date 2015-06-15 _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 Wolter Antje C . 2 Duchardt-Ferner Elke . . 3 Nasiri Amir . . 4 Wunderlich Christoph H . 5 Kreutz Christoph . . 6 Woehnert Jens . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 307 "13C chemical shifts" 265 "15N chemical shifts" 117 "31P chemical shifts" 7 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-15 original BMRB . stop_ _Original_release_date 2016-09-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR resonance assignments for the class II GTP binding RNA aptamer in complex with GTP ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26373429 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wolter Antje C. . 2 Duchardt-Ferner Elke . . 3 Nasiri Amir . . 4 Hantke Katharina . . 5 Wunderlich Christoph H. . 6 Kreutz Christoph . . 7 Woehnert Jens . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 101 _Page_last 105 _Year 2016 _Details . loop_ _Keyword GTP NMR RNA aptamer stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title ; Informational Complexity and Functional Activity of RNA Structures ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15099096 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Carothers James M . 2 Oestreich Stephanie C . 3 Davis Jonathan H . 4 Szostak Jack W . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 126 _Journal_issue 16 _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 5130 _Page_last 5137 _Year 2004 _Details . loop_ _Keyword Aptamer GTP RNA 'information content' stop_ save_ save_citation_3 _Saveframe_category citation _Citation_full . _Citation_title ; Aptamers selected for higher-affinity binding are not more specific for the target ligand ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16771507 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Carothers James M . 2 Oestreich Stephanie C . 3 Szostak Jack W . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 128 _Journal_issue 24 _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 7929 _Page_last 7937 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rna-ligand complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RNA $GTP_class_II_aptamer "N1-Protonated Adenosine-5'-Monophosphate" $entity_AP7 'nucleoside triphosphate GTP' $entity_GTP Mg $entity_MG stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GTP_class_II_aptamer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common GTP_class_II_aptamer _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'specific ligand binding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; GGCAGCCAGAXGAGCACGUA UACGCAAGGCUGUC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 G 2 2 G 3 3 C 4 4 A 5 5 G 6 6 C 7 7 C 8 8 A 9 9 G 10 10 A 11 11 AP7 12 12 G 13 13 A 14 14 G 15 15 C 16 16 A 17 17 C 18 18 G 19 19 U 20 20 A 21 21 U 22 22 A 23 23 C 24 24 G 25 25 C 26 26 A 27 27 A 28 28 G 29 29 G 30 30 C 31 31 U 32 32 G 33 33 U 34 34 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_AP7 _Saveframe_category polymer_residue _Mol_type 'RNA LINKING' _Name_common "N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE" _BMRB_code AP7 _PDB_code AP7 _Standard_residue_derivative . _Molecular_mass 348.229 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1' C1' C . 0 . ? N1 N1 N . 1 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? N9 N9 N . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? P P P . 0 . ? OP3 OP3 O . 0 . ? H1' H1' H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H8 H8 H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H4' H4' H . 0 . ? H5'' H5'' H . 0 . ? H5' H5' H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 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 C1' N9 ? ? SING C1' C2' ? ? SING C1' O4' ? ? SING C1' H1' ? ? SING N1 C2 ? ? DOUB N1 C6 ? ? SING N1 H1 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? DOUB C4 C5 ? ? SING C4 N9 ? ? SING C5 C6 ? ? SING C5 N7 ? ? SING C6 N6 ? ? SING N6 H61 ? ? SING N6 H62 ? ? DOUB N7 C8 ? ? SING C8 N9 ? ? SING C8 H8 ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' O3' ? ? SING C3' C4' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING C5' O5' ? ? SING C5' H5'' ? ? SING C5' H5' ? ? SING O5' P ? ? DOUB OP1 P ? ? SING OP2 P ? ? SING OP2 HOP2 ? ? SING P OP3 ? ? SING OP3 HOP3 ? ? stop_ save_ ############# # Ligands # ############# save_AP7 _Saveframe_category ligand _Mol_type non-polymer _Name_common "N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE" _Molecular_mass 348.229 _Details . _Mol_thiol_state . _Sequence_homology_query_date . save_ save_GTP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common GUANOSINE-5'-TRIPHOSPHATE _BMRB_code GTP _PDB_code GTP _Molecular_mass 523.180 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? O3B O3B O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3A O3A O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A 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 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOG2 HOG2 H . 0 . ? HOG3 HOG3 H . 0 . ? HOB2 HOB2 H . 0 . ? HOA2 HOA2 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 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 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 DOUB PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING PG O3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? SING O3B PB ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3A PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? 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 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_MG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'MAGNESIUM ION' _BMRB_code MG _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $GTP_class_II_aptamer . . . . . . 'SELEX derived' 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 $GTP_class_II_aptamer 'in vitro transcription' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_1_RNAunl_H2O _Saveframe_category sample _Sample_type solution _Details 'GTP Cl II unlabeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GTP_class_II_aptamer 0.66 mM 'natural abundance' $entity_GTP 1.32 mM '[U-13C; U-15N]' 'magnesium acetate' 2 mM 'natural abundance' 'potassium chloride' 25 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_2_RNAunl_D2O _Saveframe_category sample _Sample_type solution _Details 'GTP Cl II unlabeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GTP_class_II_aptamer 0.66 mM 'natural abundance' $entity_GTP 1.32 mM '[U-13C; U-15N]' 'magnesium acetate' 2 mM 'natural abundance' 'potassium chloride' 25 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_3_RNAunl_H2O_2 _Saveframe_category sample _Sample_type solution _Details 'GTP Cl II unlabeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GTP_class_II_aptamer 0.9 mM 'natural abundance' $entity_GTP 1.8 mM '[U-13C; U-15N]' 'magnesium acetate' 2 mM 'natural abundance' 'potassium chloride' 25 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_4_15NRNA _Saveframe_category sample _Sample_type solution _Details 'GTP Cl II 15N uniformly labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GTP_class_II_aptamer 0.33 mM [U-15N] $entity_GTP 0.5 mM '[U-13C; U-15N]' 'magnesium acetate' 2 mM 'natural abundance' 'potassium chloride' 25 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_5_13C15NRNA_H2O _Saveframe_category sample _Sample_type solution _Details 'GTP Cl II 13C15N uniformly labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GTP_class_II_aptamer 0.36 mM '[U-13C; U-15N]' $entity_GTP 0.72 mM 'natural abundance' 'magnesium acetate' 2 mM 'natural abundance' 'potassium chloride' 25 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_6_13C15NRNA_D2O _Saveframe_category sample _Sample_type solution _Details 'GTP Cl II 13C15N uniformly labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GTP_class_II_aptamer 1.2 mM '[U-13C; U-15N]' $entity_GTP 2.4 mM 'natural abundance' 'magnesium acetate' 2 mM 'natural abundance' 'potassium chloride' 25 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_7_Ade_H2O _Saveframe_category sample _Sample_type solution _Details 'GTP Cl II 13C15N-Ade labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GTP_class_II_aptamer 1.1 mM '[U-13C; U-15N]-Ade' $entity_GTP 2.2 mM '[U-13C; U-15N]' 'magnesium acetate' 2 mM 'natural abundance' 'potassium chloride' 25 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_8_Ade_D2O _Saveframe_category sample _Sample_type solution _Details 'GTP Cl II 13C15N-Ade labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GTP_class_II_aptamer 1.1 mM '[U-13C; U-15N]-Ade' $entity_GTP 2.2 mM '[U-13C; U-15N]' 'magnesium acetate' 2 mM 'natural abundance' 'potassium chloride' 25 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_9_Cyt_H2O _Saveframe_category sample _Sample_type solution _Details 'GTP Cl II 13C15N-Cyt labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GTP_class_II_aptamer 0.73 mM '[U-13C; U-15N]-Cyt' $entity_GTP 1.46 mM [U-15N] 'magnesium acetate' 2 mM 'natural abundance' 'potassium chloride' 25 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_10_Cyt_D2O _Saveframe_category sample _Sample_type solution _Details 'GTP Cl II 13C15N-Cyt labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GTP_class_II_aptamer 0.73 mM '[U-13C; U-15N]-Cyt' $entity_GTP 1.46 mM [U-15N] 'magnesium acetate' 2 mM 'natural abundance' 'potassium chloride' 25 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_11_GU_H2O _Saveframe_category sample _Sample_type solution _Details 'GTP Cl II 13C15N-GuaUri labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GTP_class_II_aptamer 0.82 mM '[U-13C; U-15N]-Gua, [U-13C; U-15N]-Ura' $entity_GTP 1.64 mM 'natural abundance' 'magnesium acetate' 2 mM 'natural abundance' 'potassium chloride' 25 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_12_GU_D2O _Saveframe_category sample _Sample_type solution _Details 'GTP Cl II 13C15N-GuaUri labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GTP_class_II_aptamer 0.82 mM '[U-13C; U-15N]-Gua, [U-13C; U-15N]-Ura' $entity_GTP 1.64 mM [U-15N] 'magnesium acetate' 2 mM 'natural abundance' 'potassium chloride' 25 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4.2. loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details 'RNA repository' save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version '2.1 to 3.2' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details 'cryogenic probehead' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'cryogenic probehead' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'cryogenic probehead' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'cryogenic probehead' save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'cryogenic probehead' save_ ############################# # NMR applied experiments # ############################# save_1D_1H-HS11ECHO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-HS11ECHO' _Sample_label $1_RNAunl_H2O save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $1_RNAunl_H2O save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $1_RNAunl_H2O save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $2_RNAunl_D2O save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $1_RNAunl_H2O save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $7_Ade_H2O save_ save_2D_1H-15N_HSQC_NH2_only_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC NH2 only' _Sample_label $7_Ade_H2O save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $7_Ade_H2O save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $8_Ade_D2O save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $11_GU_H2O save_ save_2D_1H-15N_HSQC_NH2_only_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC NH2 only' _Sample_label $11_GU_H2O save_ save_2D_1H-13C_HSQC_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $11_GU_H2O save_ save_2D_1H-13C_HSQC_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $12_GU_D2O save_ save_2D_1H-15N_HSQC_NH2_only_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC NH2 only' _Sample_label $9_Cyt_H2O save_ save_2D_1H-13C_HSQC_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $9_Cyt_H2O save_ save_2D_1H-13C_HSQC_aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $10_Cyt_D2O save_ save_3D_HCCH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $8_Ade_D2O save_ save_3D_HCCH-TOCSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $12_GU_D2O save_ save_3D_HCCH-TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $10_Cyt_D2O save_ save_3D_HCCH-COSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $8_Ade_D2O save_ save_3D_HCCH-COSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $12_GU_D2O save_ save_3D_HCCH-COSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $10_Cyt_D2O save_ save_2D_1H-15N_HNN-COSY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HNN-COSY' _Sample_label $4_15NRNA save_ save_2D_1H-13C_HNCO_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HNCO' _Sample_label $11_GU_H2O save_ save_2D_1H-13C_H5(6)C5(6)C4NH3_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C H5(6)C5(6)C4NH3' _Sample_label $11_GU_H2O save_ save_2D_1H-13C_H5(6)C5(6)C4N4H4_26 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C H5(6)C5(6)C4N4H4' _Sample_label $9_Cyt_H2O save_ save_2D_1H-15N_HCN_aromatic_27 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HCN aromatic' _Sample_label $8_Ade_D2O save_ save_2D_1H-15N_HCN_aromatic_28 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HCN aromatic' _Sample_label $12_GU_D2O save_ save_2D_1H-15N_HCN_aromatic_29 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HCN aromatic' _Sample_label $10_Cyt_D2O save_ save_2D_1H-15N_HCN_aliphatic_30 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HCN aliphatic' _Sample_label $8_Ade_D2O save_ save_2D_1H-15N_HCN_aliphatic_31 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HCN aliphatic' _Sample_label $12_GU_D2O save_ save_2D_1H-15N_HCN_aliphatic_32 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HCN aliphatic' _Sample_label $12_GU_D2O save_ save_2D_1H-1H_HCCH-TOCSY_(adenine)_33 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H HCCH-TOCSY (adenine)' _Sample_label $8_Ade_D2O save_ save_2D_1H-15N_2bond-HSQC_34 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N 2bond-HSQC' _Sample_label $4_15NRNA save_ save_2D_1H-31P_H(C)P_35 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P H(C)P' _Sample_label $8_Ade_D2O save_ save_2D_1H-31P_H(C)P_36 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P H(C)P' _Sample_label $12_GU_D2O save_ save_2D_1H-31P_H(C)P_37 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P H(C)P' _Sample_label $10_Cyt_D2O save_ save_2D_1H-1H-H8(C8CN1)H1_38 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H-H8(C8CN1)H1' _Sample_label $11_GU_H2O save_ save_2D_HCCH-COSY_39 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCCH-COSY' _Sample_label $2_RNAunl_D2O save_ save_2D_1H-13C_long-rangeH8(C8)C5(N1)H1_40 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C long-rangeH8(C8)C5(N1)H1' _Sample_label $11_GU_H2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'standard NMR-buffer pH 6.3, 293 K' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 . pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details 'standard NMR-buffer pH 6.3, 283 K' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 . pH pressure 1 . atm temperature 283 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-15N HSQC NH2 only' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' '3D HCCH-TOCSY' '3D HCCH-COSY' '2D 1H-13C HNCO' '2D 1H-13C H5(6)C5(6)C4NH3' '2D 1H-13C H5(6)C5(6)C4N4H4' '2D 1H-15N HCN aromatic' '2D 1H-15N HCN aliphatic' '2D 1H-1H HCCH-TOCSY (adenine)' '2D 1H-15N 2bond-HSQC' '2D 1H-31P H(C)P' '2D 1H-1H-H8(C8CN1)H1' '2D 1H-13C long-rangeH8(C8)C5(N1)H1' stop_ loop_ _Sample_label $1_RNAunl_H2O $7_Ade_H2O $8_Ade_D2O $11_GU_H2O $12_GU_D2O $10_Cyt_D2O $9_Cyt_H2O $4_15NRNA stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RNA _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 12.913 0.04 1 2 1 1 G H1' H 5.835 0.04 1 3 1 1 G H2' H 4.832 0.04 1 4 1 1 G H3' H 4.723 0.04 1 5 1 1 G H4' H 4.583 0.04 1 6 1 1 G H5' H 4.516 0.04 2 7 1 1 G H5'' H 4.301 0.04 2 8 1 1 G H8 H 8.190 0.04 1 9 1 1 G C1' C 92.522 0.26 1 10 1 1 G C2' C 75.037 0.26 1 11 1 1 G C3' C 73.555 0.26 1 12 1 1 G C4' C 82.738 0.26 1 13 1 1 G C5' C 66.295 0.26 1 14 1 1 G C8 C 139.312 0.26 1 15 1 1 G N1 N 148.403 0.2 1 16 1 1 G N7 N 229.802 0.2 1 17 1 1 G N9 N 169.357 0.2 1 18 2 2 G H1 H 11.635 0.04 1 19 2 2 G H1' H 5.928 0.04 1 20 2 2 G H2' H 4.687 0.04 1 21 2 2 G H3' H 4.555 0.04 1 22 2 2 G H4' H 4.535 0.04 1 23 2 2 G H5' H 4.587 0.04 2 24 2 2 G H5'' H 4.205 0.04 2 25 2 2 G H8 H 7.523 0.04 1 26 2 2 G H21 H 6.182 0.04 1 27 2 2 G C1' C 93.003 0.26 1 28 2 2 G C2 C 155.735 0.26 1 29 2 2 G C2' C 75.072 0.26 1 30 2 2 G C3' C 72.319 0.26 1 31 2 2 G C4' C 82.057 0.26 1 32 2 2 G C5 C 118.683 0.26 1 33 2 2 G C5' C 64.934 0.26 1 34 2 2 G C6 C 161.290 0.26 1 35 2 2 G C8 C 136.950 0.26 1 36 2 2 G N1 N 145.444 0.2 1 37 2 2 G N2 N 72.660 0.2 1 38 2 2 G N7 N 232.309 0.2 1 39 2 2 G N9 N 170.377 0.2 1 40 3 3 C H1' H 5.489 0.04 1 41 3 3 C H2' H 4.402 0.04 1 42 3 3 C H3' H 4.585 0.04 1 43 3 3 C H4' H 4.425 0.04 1 44 3 3 C H5 H 5.480 0.04 1 45 3 3 C H5' H 4.543 0.04 2 46 3 3 C H5'' H 4.129 0.04 2 47 3 3 C H6 H 7.691 0.04 1 48 3 3 C H41 H 8.278 0.04 2 49 3 3 C H42 H 6.854 0.04 2 50 3 3 C C1' C 93.567 0.26 1 51 3 3 C C2' C 75.337 0.26 1 52 3 3 C C3' C 71.828 0.26 1 53 3 3 C C4' C 81.647 0.26 1 54 3 3 C C5 C 97.786 0.26 1 55 3 3 C C5' C 63.955 0.26 1 56 3 3 C C6 C 140.011 0.26 1 57 3 3 C N1 N 150.880 0.2 1 58 3 3 C N3 N 196.894 0.2 1 59 3 3 C N4 N 98.561 0.2 1 60 4 4 A H1' H 5.908 0.04 1 61 4 4 A H2 H 7.027 0.04 1 62 4 4 A H2' H 4.684 0.04 1 63 4 4 A H3' H 4.690 0.04 1 64 4 4 A H4' H 4.490 0.04 1 65 4 4 A H5' H 4.522 0.04 2 66 4 4 A H5'' H 4.151 0.04 2 67 4 4 A H8 H 7.946 0.04 1 68 4 4 A C1' C 92.697 0.26 1 69 4 4 A C2 C 152.569 0.26 1 70 4 4 A C2' C 75.535 0.26 1 71 4 4 A C3' C 72.778 0.26 1 72 4 4 A C4' C 81.772 0.26 1 73 4 4 A C5' C 64.998 0.26 1 74 4 4 A C8 C 139.131 0.26 1 75 4 4 A N1 N 219.607 0.2 1 76 4 4 A N3 N 213.349 0.2 1 77 4 4 A N7 N 230.674 0.2 1 78 4 4 A N9 N 170.606 0.2 1 79 5 5 G H1 H 13.304 0.04 1 80 5 5 G H1' H 5.514 0.04 1 81 5 5 G H2' H 4.349 0.04 1 82 5 5 G H3' H 4.328 0.04 1 83 5 5 G H4' H 4.421 0.04 1 84 5 5 G H5' H 4.442 0.04 2 85 5 5 G H5'' H 4.028 0.04 2 86 5 5 G H8 H 7.186 0.04 1 87 5 5 G C1' C 92.588 0.26 1 88 5 5 G C2 C 156.786 0.26 1 89 5 5 G C2' C 74.988 0.26 1 90 5 5 G C3' C 72.661 0.26 1 91 5 5 G C4' C 81.832 0.26 1 92 5 5 G C5 C 118.453 0.26 1 93 5 5 G C5' C 65.482 0.26 1 94 5 5 G C6 C 161.263 0.26 1 95 5 5 G C8 C 135.457 0.26 1 96 5 5 G N1 N 148.247 0.2 1 97 5 5 G N7 N 233.618 0.2 1 98 5 5 G N9 N 168.921 0.2 1 99 6 6 C H1' H 5.355 0.04 1 100 6 6 C H2' H 4.054 0.04 1 101 6 6 C H3' H 4.180 0.04 1 102 6 6 C H4' H 4.306 0.04 1 103 6 6 C H5 H 4.953 0.04 1 104 6 6 C H5' H 4.448 0.04 2 105 6 6 C H5'' H 3.951 0.04 2 106 6 6 C H6 H 7.433 0.04 1 107 6 6 C H41 H 8.203 0.04 2 108 6 6 C H42 H 6.576 0.04 2 109 6 6 C C1' C 93.722 0.26 1 110 6 6 C C2' C 74.962 0.26 1 111 6 6 C C3' C 71.878 0.26 1 112 6 6 C C4' C 81.525 0.26 1 113 6 6 C C5 C 96.391 0.26 1 114 6 6 C C5' C 64.034 0.26 1 115 6 6 C C6 C 140.425 0.26 1 116 6 6 C N1 N 150.383 0.2 1 117 6 6 C N3 N 196.420 0.2 1 118 6 6 C N4 N 98.875 0.2 1 119 7 7 C H1' H 5.523 0.04 1 120 7 7 C H2' H 4.194 0.04 1 121 7 7 C H3' H 4.196 0.04 1 122 7 7 C H4' H 4.198 0.04 1 123 7 7 C H5 H 4.602 0.04 1 124 7 7 C H5' H 4.539 0.04 2 125 7 7 C H5'' H 4.030 0.04 2 126 7 7 C H6 H 7.214 0.04 1 127 7 7 C H41 H 7.679 0.04 2 128 7 7 C H42 H 6.322 0.04 2 129 7 7 C C1' C 93.517 0.26 1 130 7 7 C C2' C 75.346 0.26 1 131 7 7 C C3' C 72.186 0.26 1 132 7 7 C C4' C 81.337 0.26 1 133 7 7 C C5 C 96.575 0.26 1 134 7 7 C C5' C 63.925 0.26 1 135 7 7 C C6 C 139.428 0.26 1 136 7 7 C N1 N 150.534 0.2 1 137 7 7 C N3 N 195.611 0.2 1 138 7 7 C N4 N 96.667 0.2 1 139 7 7 C P P -1.981 0.08 1 140 8 8 A H1' H 4.827 0.04 1 141 8 8 A H2 H 7.743 0.04 1 142 8 8 A H2' H 3.844 0.04 1 143 8 8 A H3' H 4.587 0.04 1 144 8 8 A H4' H 4.644 0.04 1 145 8 8 A H5' H 4.385 0.04 2 146 8 8 A H5'' H 4.112 0.04 2 147 8 8 A H8 H 8.471 0.04 1 148 8 8 A C1' C 87.455 0.26 1 149 8 8 A C2 C 155.122 0.26 1 150 8 8 A C2' C 79.171 0.26 1 151 8 8 A C3' C 80.114 0.26 1 152 8 8 A C4' C 83.741 0.26 1 153 8 8 A C5' C 66.737 0.26 1 154 8 8 A C8 C 140.580 0.26 1 155 8 8 A N1 N 227.835 0.2 1 156 8 8 A N3 N 213.306 0.2 1 157 8 8 A N7 N 232.896 0.2 1 158 8 8 A N9 N 166.965 0.2 1 159 8 8 A P P 0.121 0.08 1 160 9 9 G H1 H 11.231 0.04 1 161 9 9 G H1' H 6.237 0.04 1 162 9 9 G H2' H 6.107 0.04 1 163 9 9 G H3' H 4.752 0.04 1 164 9 9 G H4' H 4.919 0.04 1 165 9 9 G H5' H 4.315 0.04 2 166 9 9 G H5'' H 4.206 0.04 2 167 9 9 G H8 H 8.139 0.04 1 168 9 9 G H21 H 6.141 0.04 1 169 9 9 G C1' C 89.457 0.26 1 170 9 9 G C2 C 156.008 0.26 1 171 9 9 G C2' C 71.988 0.26 1 172 9 9 G C3' C 79.411 0.26 1 173 9 9 G C4' C 83.777 0.26 1 174 9 9 G C5 C 120.351 0.26 1 175 9 9 G C5' C 67.685 0.26 1 176 9 9 G C6 C 160.577 0.26 1 177 9 9 G C8 C 146.731 0.26 1 178 9 9 G N1 N 146.993 0.2 1 179 9 9 G N2 N 71.812 0.2 1 180 9 9 G N7 N 233.352 0.2 1 181 9 9 G N9 N 161.933 0.2 1 182 9 9 G P P -0.167 0.08 1 183 10 10 A H1' H 5.867 0.04 1 184 10 10 A H2 H 7.392 0.04 1 185 10 10 A H2' H 4.950 0.04 1 186 10 10 A H3' H 4.088 0.04 1 187 10 10 A H4' H 4.731 0.04 1 188 10 10 A H5' H 4.479 0.04 2 189 10 10 A H5'' H 4.178 0.04 2 190 10 10 A H8 H 8.375 0.04 1 191 10 10 A C1' C 93.739 0.26 1 192 10 10 A C2 C 152.720 0.26 1 193 10 10 A C2' C 74.648 0.26 1 194 10 10 A C3' C 75.549 0.26 1 195 10 10 A C4' C 82.303 0.26 1 196 10 10 A C5' C 70.067 0.26 1 197 10 10 A C8 C 142.107 0.26 1 198 10 10 A N1 N 222.874 0.2 1 199 10 10 A N3 N 218.014 0.2 1 200 10 10 A N7 N 229.292 0.2 1 201 10 10 A N9 N 169.923 0.2 1 202 10 10 A P P -2.449 0.08 1 203 11 11 AP7 H1 H 14.334 0.04 1 204 11 11 AP7 H1' H 5.088 0.04 1 205 11 11 AP7 H2 H 8.397 0.04 1 206 11 11 AP7 H2' H 4.568 0.04 1 207 11 11 AP7 H3' H 4.312 0.04 1 208 11 11 AP7 H4' H 4.343 0.04 1 209 11 11 AP7 H5' H 4.333 0.04 2 210 11 11 AP7 H5'' H 4.152 0.04 2 211 11 11 AP7 H8 H 6.400 0.04 1 212 11 11 AP7 H61 H 12.837 0.04 2 213 11 11 AP7 H62 H 10.924 0.04 2 214 11 11 AP7 C1' C 93.905 0.26 1 215 11 11 AP7 C2 C 146.541 0.26 1 216 11 11 AP7 C2' C 75.131 0.26 1 217 11 11 AP7 C3' C 71.392 0.26 1 218 11 11 AP7 C4' C 81.915 0.26 1 219 11 11 AP7 C5' C 63.627 0.26 1 220 11 11 AP7 C8 C 138.039 0.26 1 221 11 11 AP7 N1 N 153.289 0.2 1 222 11 11 AP7 N3 N 219.666 0.2 1 223 11 11 AP7 N6 N 105.892 0.2 1 224 11 11 AP7 N7 N 245.925 0.2 1 225 11 11 AP7 N9 N 173.198 0.2 1 226 11 11 AP7 P P 0.484 0.08 1 227 12 12 G H1 H 12.907 0.04 1 228 12 12 G H1' H 4.721 0.04 1 229 12 12 G H2' H 4.713 0.04 1 230 12 12 G H3' H 5.059 0.04 1 231 12 12 G H4' H 4.500 0.04 1 232 12 12 G H5' H 4.459 0.04 2 233 12 12 G H5'' H 4.347 0.04 2 234 12 12 G H8 H 7.658 0.04 1 235 12 12 G H21 H 9.046 0.04 2 236 12 12 G H22 H 8.455 0.04 2 237 12 12 G C1' C 91.027 0.26 1 238 12 12 G C2 C 158.014 0.26 1 239 12 12 G C2' C 77.473 0.26 1 240 12 12 G C3' C 72.922 0.26 1 241 12 12 G C4' C 82.741 0.26 1 242 12 12 G C5 C 116.785 0.26 1 243 12 12 G C5' C 64.846 0.26 1 244 12 12 G C6 C 161.717 0.26 1 245 12 12 G C8 C 136.800 0.26 1 246 12 12 G N1 N 148.702 0.2 1 247 12 12 G N2 N 82.194 0.2 1 248 12 12 G N3 N 160.067 0.2 1 249 12 12 G N7 N 235.800 0.2 1 250 12 12 G N9 N 170.170 0.2 1 251 13 13 A H1' H 6.228 0.04 1 252 13 13 A H2 H 8.304 0.04 1 253 13 13 A H2' H 4.945 0.04 1 254 13 13 A H3' H 4.929 0.04 1 255 13 13 A H4' H 4.683 0.04 1 256 13 13 A H5' H 4.317 0.04 1 257 13 13 A H8 H 8.526 0.04 1 258 13 13 A C1' C 89.194 0.26 1 259 13 13 A C2 C 155.562 0.26 1 260 13 13 A C2' C 76.200 0.26 1 261 13 13 A C3' C 77.697 0.26 1 262 13 13 A C4' C 85.869 0.26 1 263 13 13 A C5' C 68.767 0.26 1 264 13 13 A C8 C 142.621 0.26 1 265 13 13 A N1 N 225.577 0.2 1 266 13 13 A N3 N 217.662 0.2 1 267 13 13 A N7 N 232.648 0.2 1 268 13 13 A N9 N 167.773 0.2 1 269 14 14 G H1 H 12.361 0.04 1 270 14 14 G H1' H 5.919 0.04 1 271 14 14 G H2' H 4.917 0.04 1 272 14 14 G H3' H 4.685 0.04 1 273 14 14 G H4' H 4.540 0.04 1 274 14 14 G H5' H 4.597 0.04 2 275 14 14 G H5'' H 4.251 0.04 2 276 14 14 G H8 H 8.219 0.04 1 277 14 14 G C1' C 94.317 0.26 1 278 14 14 G C2 C 156.344 0.26 1 279 14 14 G C2' C 74.804 0.26 1 280 14 14 G C3' C 73.376 0.26 1 281 14 14 G C4' C 83.709 0.26 1 282 14 14 G C5 C 119.380 0.26 1 283 14 14 G C5' C 65.643 0.26 1 284 14 14 G C6 C 161.358 0.26 1 285 14 14 G C8 C 139.210 0.26 1 286 14 14 G N1 N 147.945 0.2 1 287 14 14 G N7 N 231.771 0.2 1 288 14 14 G N9 N 168.628 0.2 1 289 14 14 G P P -0.420 0.08 1 290 15 15 C H1' H 5.584 0.04 1 291 15 15 C H2' H 4.839 0.04 1 292 15 15 C H3' H 4.635 0.04 1 293 15 15 C H4' H 4.486 0.04 1 294 15 15 C H5 H 5.404 0.04 1 295 15 15 C H5' H 4.588 0.04 2 296 15 15 C H5'' H 4.172 0.04 2 297 15 15 C H6 H 7.920 0.04 1 298 15 15 C H41 H 8.206 0.04 2 299 15 15 C H42 H 6.716 0.04 2 300 15 15 C C1' C 93.680 0.26 1 301 15 15 C C2' C 75.150 0.26 1 302 15 15 C C3' C 71.818 0.26 1 303 15 15 C C4' C 81.861 0.26 1 304 15 15 C C5 C 96.990 0.26 1 305 15 15 C C5' C 64.405 0.26 1 306 15 15 C C6 C 141.126 0.26 1 307 15 15 C N1 N 150.985 0.2 1 308 15 15 C N3 N 195.105 0.2 1 309 15 15 C N4 N 97.110 0.2 1 310 16 16 A H1' H 5.940 0.04 1 311 16 16 A H2 H 7.005 0.04 1 312 16 16 A H2' H 4.577 0.04 1 313 16 16 A H3' H 4.444 0.04 1 314 16 16 A H4' H 4.510 0.04 1 315 16 16 A H5' H 4.522 0.04 2 316 16 16 A H5'' H 4.164 0.04 2 317 16 16 A H8 H 7.752 0.04 1 318 16 16 A C1' C 93.643 0.26 1 319 16 16 A C2 C 153.270 0.26 1 320 16 16 A C2' C 75.201 0.26 1 321 16 16 A C3' C 72.674 0.26 1 322 16 16 A C4' C 82.002 0.26 1 323 16 16 A C5' C 65.596 0.26 1 324 16 16 A C8 C 138.432 0.26 1 325 16 16 A N1 N 228.687 0.2 1 326 16 16 A N3 N 212.434 0.2 1 327 16 16 A N7 N 231.432 0.2 1 328 16 16 A N9 N 169.897 0.2 1 329 17 17 C H1' H 5.181 0.04 1 330 17 17 C H2' H 4.086 0.04 1 331 17 17 C H3' H 4.318 0.04 1 332 17 17 C H4' H 4.303 0.04 1 333 17 17 C H5 H 5.219 0.04 1 334 17 17 C H5' H 4.548 0.04 2 335 17 17 C H5'' H 4.032 0.04 2 336 17 17 C H6 H 7.383 0.04 1 337 17 17 C H41 H 8.592 0.04 2 338 17 17 C H42 H 6.625 0.04 2 339 17 17 C C1' C 94.091 0.26 1 340 17 17 C C2' C 75.297 0.26 1 341 17 17 C C3' C 71.488 0.26 1 342 17 17 C C4' C 82.032 0.26 1 343 17 17 C C5 C 97.455 0.26 1 344 17 17 C C5' C 63.814 0.26 1 345 17 17 C C6 C 139.338 0.26 1 346 17 17 C N1 N 150.484 0.2 1 347 17 17 C N3 N 196.614 0.2 1 348 17 17 C N4 N 99.293 0.2 1 349 18 18 G H1' H 5.465 0.04 1 350 18 18 G H2' H 4.498 0.04 1 351 18 18 G H3' H 4.516 0.04 1 352 18 18 G H4' H 4.432 0.04 1 353 18 18 G H5' H 4.253 0.04 2 354 18 18 G H5'' H 3.992 0.04 2 355 18 18 G H8 H 7.852 0.04 1 356 18 18 G C1' C 86.194 0.26 1 357 18 18 G C2' C 74.237 0.26 1 358 18 18 G C3' C 76.986 0.26 1 359 18 18 G C4' C 85.375 0.26 1 360 18 18 G C5 C 117.402 0.26 1 361 18 18 G C5' C 66.663 0.26 1 362 18 18 G C8 C 139.047 0.26 1 363 18 18 G N7 N 240.985 0.2 1 364 18 18 G N9 N 162.202 0.2 1 365 19 19 U H1' H 5.133 0.04 1 366 19 19 U H2' H 3.771 0.04 1 367 19 19 U H3' H 4.296 0.04 1 368 19 19 U H4' H 3.072 0.04 1 369 19 19 U H5 H 5.317 0.04 1 370 19 19 U H5'' H 3.519 0.04 1 371 19 19 U H6 H 7.180 0.04 1 372 19 19 U C1' C 87.093 0.26 1 373 19 19 U C2' C 75.444 0.26 1 374 19 19 U C3' C 77.705 0.26 1 375 19 19 U C4' C 83.819 0.26 1 376 19 19 U C5 C 106.242 0.26 1 377 19 19 U C5' C 68.070 0.26 1 378 19 19 U C6 C 142.811 0.26 1 379 19 19 U N1 N 141.876 0.2 1 380 20 20 A H1' H 5.366 0.04 1 381 20 20 A H2 H 7.801 0.04 1 382 20 20 A H2' H 4.629 0.04 1 383 20 20 A H3' H 4.688 0.04 1 384 20 20 A H4' H 4.407 0.04 1 385 20 20 A H5' H 3.982 0.04 2 386 20 20 A H5'' H 3.889 0.04 2 387 20 20 A H8 H 7.680 0.04 1 388 20 20 A C1' C 89.773 0.26 1 389 20 20 A C2 C 155.121 0.26 1 390 20 20 A C2' C 75.878 0.26 1 391 20 20 A C3' C 77.433 0.26 1 392 20 20 A C4' C 85.804 0.26 1 393 20 20 A C5' C 68.152 0.26 1 394 20 20 A C8 C 140.424 0.26 1 395 20 20 A N1 N 225.110 0.2 1 396 20 20 A N3 N 215.420 0.2 1 397 20 20 A N7 N 232.047 0.2 1 398 20 20 A N9 N 167.439 0.2 1 399 20 20 A P P -0.847 0.08 1 400 21 21 U H1' H 6.125 0.04 1 401 21 21 U H2' H 4.671 0.04 1 402 21 21 U H3' H 4.825 0.04 1 403 21 21 U H4' H 4.742 0.04 1 404 21 21 U H5 H 5.962 0.04 1 405 21 21 U H5' H 4.349 0.04 1 406 21 21 U H6 H 7.958 0.04 1 407 21 21 U C1' C 91.547 0.26 1 408 21 21 U C2' C 75.694 0.26 1 409 21 21 U C3' C 77.935 0.26 1 410 21 21 U C4' C 85.183 0.26 1 411 21 21 U C5 C 105.515 0.26 1 412 21 21 U C5' C 68.515 0.26 1 413 21 21 U C6 C 144.654 0.26 1 414 21 21 U N1 N 143.760 0.2 1 415 22 22 A H1' H 5.970 0.04 1 416 22 22 A H2 H 7.754 0.04 1 417 22 22 A H2' H 4.842 0.04 1 418 22 22 A H3' H 4.406 0.04 1 419 22 22 A H4' H 4.615 0.04 1 420 22 22 A H5' H 4.520 0.04 2 421 22 22 A H5'' H 4.289 0.04 2 422 22 22 A H8 H 8.296 0.04 1 423 22 22 A C1' C 93.667 0.26 1 424 22 22 A C2 C 153.640 0.26 1 425 22 22 A C2' C 74.933 0.26 1 426 22 22 A C3' C 72.885 0.26 1 427 22 22 A C4' C 82.686 0.26 1 428 22 22 A C5' C 66.091 0.26 1 429 22 22 A C8 C 140.189 0.26 1 430 22 22 A N1 N 228.347 0.2 1 431 22 22 A N3 N 213.415 0.2 1 432 22 22 A N7 N 228.181 0.2 1 433 22 22 A N9 N 169.604 0.2 1 434 23 23 C H1' H 5.369 0.04 1 435 23 23 C H2' H 4.499 0.04 1 436 23 23 C H3' H 4.550 0.04 1 437 23 23 C H4' H 4.386 0.04 1 438 23 23 C H5 H 5.095 0.04 1 439 23 23 C H5' H 4.597 0.04 2 440 23 23 C H5'' H 4.174 0.04 2 441 23 23 C H6 H 7.113 0.04 1 442 23 23 C H41 H 8.390 0.04 2 443 23 23 C H42 H 6.154 0.04 2 444 23 23 C C1' C 92.856 0.26 1 445 23 23 C C2' C 76.276 0.26 1 446 23 23 C C3' C 73.611 0.26 1 447 23 23 C C4' C 81.733 0.26 1 448 23 23 C C5 C 97.133 0.26 1 449 23 23 C C5' C 64.007 0.26 1 450 23 23 C C6 C 138.763 0.26 1 451 23 23 C N1 N 150.514 0.2 1 452 23 23 C N3 N 200.007 0.2 1 453 23 23 C N4 N 97.082 0.2 1 454 24 24 G H1 H 12.712 0.04 1 455 24 24 G H1' H 6.156 0.04 1 456 24 24 G H2' H 4.903 0.04 1 457 24 24 G H3' H 4.271 0.04 1 458 24 24 G H4' H 4.816 0.04 1 459 24 24 G H5' H 4.468 0.04 1 460 24 24 G H8 H 8.618 0.04 1 461 24 24 G H21 H 8.440 0.04 2 462 24 24 G H22 H 6.506 0.04 2 463 24 24 G C1' C 94.340 0.26 1 464 24 24 G C2 C 156.169 0.26 1 465 24 24 G C2' C 74.742 0.26 1 466 24 24 G C3' C 75.499 0.26 1 467 24 24 G C4' C 84.580 0.26 1 468 24 24 G C5 C 119.801 0.26 1 469 24 24 G C5' C 69.660 0.26 1 470 24 24 G C6 C 162.738 0.26 1 471 24 24 G C8 C 139.234 0.26 1 472 24 24 G N1 N 146.660 0.2 1 473 24 24 G N2 N 76.370 0.2 1 474 24 24 G N7 N 234.057 0.2 1 475 24 24 G N9 N 168.679 0.2 1 476 25 25 C H1' H 5.605 0.04 1 477 25 25 C H2' H 4.797 0.04 1 478 25 25 C H3' H 4.578 0.04 1 479 25 25 C H4' H 4.480 0.04 1 480 25 25 C H5 H 5.096 0.04 1 481 25 25 C H5' H 4.593 0.04 2 482 25 25 C H5'' H 4.177 0.04 2 483 25 25 C H6 H 7.813 0.04 1 484 25 25 C H41 H 8.193 0.04 2 485 25 25 C H42 H 6.963 0.04 2 486 25 25 C C1' C 93.535 0.26 1 487 25 25 C C2' C 75.230 0.26 1 488 25 25 C C3' C 71.694 0.26 1 489 25 25 C C4' C 81.838 0.26 1 490 25 25 C C5 C 96.770 0.26 1 491 25 25 C C5' C 64.396 0.26 1 492 25 25 C C6 C 140.809 0.26 1 493 25 25 C N1 N 151.306 0.2 1 494 25 25 C N3 N 195.827 0.2 1 495 25 25 C N4 N 98.302 0.2 1 496 26 26 A H1' H 5.898 0.04 1 497 26 26 A H2 H 7.073 0.04 1 498 26 26 A H2' H 4.747 0.04 1 499 26 26 A H3' H 4.459 0.04 1 500 26 26 A H4' H 4.529 0.04 1 501 26 26 A H5' H 4.493 0.04 2 502 26 26 A H5'' H 4.187 0.04 2 503 26 26 A H8 H 7.728 0.04 1 504 26 26 A C1' C 93.263 0.26 1 505 26 26 A C2 C 153.222 0.26 1 506 26 26 A C2' C 75.418 0.26 1 507 26 26 A C3' C 73.054 0.26 1 508 26 26 A C4' C 81.979 0.26 1 509 26 26 A C5' C 66.217 0.26 1 510 26 26 A C8 C 138.540 0.26 1 511 26 26 A N1 N 224.969 0.2 1 512 26 26 A N3 N 214.404 0.2 1 513 26 26 A N7 N 231.967 0.2 1 514 26 26 A N9 N 170.086 0.2 1 515 27 27 A H1' H 5.168 0.04 1 516 27 27 A H2 H 7.602 0.04 1 517 27 27 A H2' H 4.467 0.04 1 518 27 27 A H3' H 4.560 0.04 1 519 27 27 A H4' H 4.408 0.04 1 520 27 27 A H5' H 4.455 0.04 2 521 27 27 A H5'' H 4.108 0.04 2 522 27 27 A H8 H 7.530 0.04 1 523 27 27 A C1' C 92.248 0.26 1 524 27 27 A C2 C 154.082 0.26 1 525 27 27 A C2' C 75.084 0.26 1 526 27 27 A C3' C 71.925 0.26 1 527 27 27 A C4' C 81.582 0.26 1 528 27 27 A C5' C 64.149 0.26 1 529 27 27 A C8 C 137.659 0.26 1 530 27 27 A N1 N 227.149 0.2 1 531 27 27 A N3 N 212.245 0.2 1 532 27 27 A N7 N 230.166 0.2 1 533 27 27 A N9 N 169.806 0.2 1 534 28 28 G H1 H 13.099 0.04 1 535 28 28 G H1' H 5.572 0.04 1 536 28 28 G H2' H 4.461 0.04 1 537 28 28 G H3' H 4.578 0.04 1 538 28 28 G H4' H 4.415 0.04 1 539 28 28 G H5' H 4.490 0.04 2 540 28 28 G H5'' H 4.021 0.04 2 541 28 28 G H8 H 7.026 0.04 1 542 28 28 G C1' C 92.480 0.26 1 543 28 28 G C2 C 156.541 0.26 1 544 28 28 G C2' C 75.127 0.26 1 545 28 28 G C3' C 72.417 0.26 1 546 28 28 G C4' C 81.490 0.26 1 547 28 28 G C5 C 118.698 0.26 1 548 28 28 G C5' C 64.384 0.26 1 549 28 28 G C6 C 161.130 0.26 1 550 28 28 G C8 C 135.205 0.26 1 551 28 28 G N1 N 148.289 0.2 1 552 28 28 G N7 N 233.029 0.2 1 553 28 28 G N9 N 169.006 0.2 1 554 29 29 G H1 H 13.494 0.04 1 555 29 29 G H1' H 5.776 0.04 1 556 29 29 G H2' H 4.465 0.04 1 557 29 29 G H3' H 4.607 0.04 1 558 29 29 G H4' H 4.443 0.04 1 559 29 29 G H5' H 4.535 0.04 2 560 29 29 G H5'' H 4.103 0.04 2 561 29 29 G H8 H 7.538 0.04 1 562 29 29 G C1' C 92.294 0.26 1 563 29 29 G C2 C 157.082 0.26 1 564 29 29 G C2' C 75.172 0.26 1 565 29 29 G C3' C 72.021 0.26 1 566 29 29 G C4' C 81.669 0.26 1 567 29 29 G C5 C 118.290 0.26 1 568 29 29 G C5' C 64.328 0.26 1 569 29 29 G C6 C 161.227 0.26 1 570 29 29 G C8 C 135.655 0.26 1 571 29 29 G N1 N 148.334 0.2 1 572 29 29 G N7 N 233.595 0.2 1 573 29 29 G N9 N 169.717 0.2 1 574 30 30 C H1' H 5.435 0.04 1 575 30 30 C H2' H 4.300 0.04 1 576 30 30 C H3' H 4.388 0.04 1 577 30 30 C H4' H 4.394 0.04 1 578 30 30 C H5 H 5.216 0.04 1 579 30 30 C H5' H 4.522 0.04 2 580 30 30 C H5'' H 4.046 0.04 2 581 30 30 C H6 H 7.562 0.04 1 582 30 30 C H41 H 8.289 0.04 2 583 30 30 C H42 H 6.766 0.04 2 584 30 30 C C1' C 93.697 0.26 1 585 30 30 C C2' C 75.415 0.26 1 586 30 30 C C3' C 72.014 0.26 1 587 30 30 C C4' C 81.567 0.26 1 588 30 30 C C5 C 97.171 0.26 1 589 30 30 C C5' C 64.203 0.26 1 590 30 30 C C6 C 140.380 0.26 1 591 30 30 C N1 N 150.530 0.2 1 592 30 30 C N3 N 197.115 0.2 1 593 30 30 C N4 N 99.068 0.2 1 594 31 31 U H1' H 5.493 0.04 1 595 31 31 U H2' H 4.695 0.04 1 596 31 31 U H3 H 13.265 0.04 1 597 31 31 U H3' H 4.554 0.04 1 598 31 31 U H4' H 4.408 0.04 1 599 31 31 U H5 H 5.363 0.04 1 600 31 31 U H5' H 4.513 0.04 2 601 31 31 U H5'' H 4.065 0.04 2 602 31 31 U H6 H 7.796 0.04 1 603 31 31 U C1' C 93.421 0.26 1 604 31 31 U C2 C 152.515 0.26 1 605 31 31 U C2' C 75.040 0.26 1 606 31 31 U C3' C 72.316 0.26 1 607 31 31 U C4 C 169.302 0.26 1 608 31 31 U C4' C 81.850 0.26 1 609 31 31 U C5 C 103.551 0.26 1 610 31 31 U C5' C 64.520 0.26 1 611 31 31 U C6 C 141.487 0.26 1 612 31 31 U N1 N 145.573 0.2 1 613 31 31 U N3 N 161.594 0.2 1 614 32 32 G H1 H 12.728 0.04 1 615 32 32 G H1' H 5.744 0.04 1 616 32 32 G H2' H 4.635 0.04 1 617 32 32 G H3' H 4.440 0.04 1 618 32 32 G H4' H 4.473 0.04 1 619 32 32 G H5' H 4.510 0.04 2 620 32 32 G H5'' H 4.115 0.04 2 621 32 32 G H8 H 7.632 0.04 1 622 32 32 G H21 H 7.832 0.04 2 623 32 32 G H22 H 6.000 0.04 2 624 32 32 G C1' C 93.004 0.26 1 625 32 32 G C2 C 156.159 0.26 1 626 32 32 G C2' C 75.073 0.26 1 627 32 32 G C3' C 72.611 0.26 1 628 32 32 G C4' C 81.774 0.26 1 629 32 32 G C5 C 118.628 0.26 1 630 32 32 G C5' C 65.174 0.26 1 631 32 32 G C6 C 161.354 0.26 1 632 32 32 G C8 C 136.012 0.26 1 633 32 32 G N1 N 147.796 0.2 1 634 32 32 G N2 N 75.069 0.2 1 635 32 32 G N7 N 236.163 0.2 1 636 32 32 G N9 N 170.193 0.2 1 637 33 33 U H1' H 5.419 0.04 1 638 33 33 U H2' H 4.023 0.04 1 639 33 33 U H3 H 12.214 0.04 1 640 33 33 U H3' H 4.497 0.04 1 641 33 33 U H4' H 4.350 0.04 1 642 33 33 U H5 H 5.421 0.04 1 643 33 33 U H5' H 4.525 0.04 2 644 33 33 U H5'' H 4.040 0.04 2 645 33 33 U H6 H 7.779 0.04 1 646 33 33 U C1' C 94.189 0.26 1 647 33 33 U C2 C 154.611 0.26 1 648 33 33 U C2' C 75.558 0.26 1 649 33 33 U C3' C 71.911 0.26 1 650 33 33 U C4 C 166.262 0.26 1 651 33 33 U C4' C 82.484 0.26 1 652 33 33 U C5 C 103.661 0.26 1 653 33 33 U C5' C 63.933 0.26 1 654 33 33 U C6 C 140.611 0.26 1 655 33 33 U N1 N 145.591 0.2 1 656 33 33 U N3 N 158.899 0.2 1 657 34 34 C H1' H 6.169 0.04 1 658 34 34 C H2' H 4.652 0.04 1 659 34 34 C H3' H 5.000 0.04 1 660 34 34 C H4' H 4.350 0.04 1 661 34 34 C H5 H 5.639 0.04 1 662 34 34 C H5' H 4.556 0.04 2 663 34 34 C H5'' H 4.079 0.04 2 664 34 34 C H6 H 7.528 0.04 1 665 34 34 C H41 H 8.569 0.04 2 666 34 34 C H42 H 6.972 0.04 2 667 34 34 C C1' C 91.413 0.26 1 668 34 34 C C2' C 84.850 0.26 1 669 34 34 C C3' C 77.819 0.26 1 670 34 34 C C4' C 85.193 0.26 1 671 34 34 C C5 C 98.682 0.26 1 672 34 34 C C5' C 65.602 0.26 1 673 34 34 C C6 C 143.008 0.26 1 674 34 34 C N1 N 150.801 0.2 1 675 34 34 C N3 N 196.212 0.2 1 676 34 34 C N4 N 98.799 0.2 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-15N 2bond-HSQC' '2D HCCH-COSY' stop_ loop_ _Sample_label $1_RNAunl_H2O $2_RNAunl_D2O $4_15NRNA stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'nucleoside triphosphate GTP' _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 GTP H1 H 12.818 0.04 1 2 1 1 GTP H1' H 5.585 0.04 1 3 1 1 GTP H2' H 4.984 0.04 1 4 1 1 GTP H3' H 4.786 0.04 1 5 1 1 GTP H4' H 4.260 0.04 1 6 1 1 GTP H8 H 7.536 0.04 1 7 1 1 GTP H21 H 9.171 0.04 2 8 1 1 GTP H22 H 8.053 0.04 2 9 1 1 GTP C1' C 90.508 0.26 1 10 1 1 GTP C2' C 75.873 0.26 1 11 1 1 GTP C3' C 72.349 0.26 1 12 1 1 GTP C4' C 84.334 0.26 1 13 1 1 GTP C5' C 67.094 0.26 1 14 1 1 GTP C8 C 139.235 0.26 1 15 1 1 GTP N1 N 146.670 0.2 1 16 1 1 GTP N2 N 80.808 0.2 1 17 1 1 GTP N3 N 163.551 0.2 1 18 1 1 GTP N7 N 232.174 0.2 1 19 1 1 GTP N9 N 172.234 0.2 1 20 1 1 GTP H5 H 4.214 0.04 1 stop_ save_