data_25669 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a self complementary Xylonucleic Acid duplex ; _BMRB_accession_number 25669 _BMRB_flat_file_name bmr25669.str _Entry_type original _Submission_date 2015-06-19 _Accession_date 2015-06-19 _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 Maiti Mohitosh . . 2 Maiti Munmun . . 3 Lescrinier Eveline . . 4 Herdewijn Piet . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 74 "13C chemical shifts" 72 "31P chemical shifts" 7 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-16 update BMRB 'update entry citation' 2015-07-21 original author 'original release' stop_ _Original_release_date 2015-07-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Xylonucleic acid: synthesis, structure, and orthogonal pairing properties ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26175047 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maiti Mohitosh . . 2 Maiti Munmun . . 3 Knies Christine . . 4 Dumbre Shrinivas . . 5 Lescrinier Eveline . . 6 Rosemeyer Helmut . . 7 Ceulemans Arnout . . 8 Herdewijn Piet . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 43 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7189 _Page_last 7200 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'self complementary Xylonucleic Acid duplex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label XNA_1 $XNA XNA_2 $XNA 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_XNA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common XNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence ; XXXXXXXX ; loop_ _Residue_seq_code _Residue_label 1 8XG 2 8XU 3 8XG 4 8XU 5 8XA 6 8XC 7 8XA 8 8XC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_8XG _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 2-amino-9-(beta-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one _BMRB_code 8XG _PDB_code 8XG _Standard_residue_derivative . _Molecular_mass 283.241 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C4 C4 C . 0 . ? N3 N3 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N1 N1 N . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? C5 C5 C . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? HO5' HO5' H . 0 . ? H5'' H5'' H . 0 . ? H5' H5' H . 0 . ? H4' H4' H . 0 . ? H1' H1' H . 0 . ? H22 H22 H . 0 . ? H21 H21 H . 0 . ? H1 H1 H . 0 . ? H8 H8 H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H3' H3' H . 0 . ? H2 H2 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 N2 C2 ? ? DOUB C2 N3 ? ? SING C2 N1 ? ? SING N3 C4 ? ? SING N1 C6 ? ? SING O2' C2' ? ? DOUB C4 C5 ? ? SING C4 N9 ? ? DOUB C6 O6 ? ? SING C6 C5 ? ? SING C1' C2' ? ? SING C1' N9 ? ? SING C1' O4' ? ? SING C2' C3' ? ? SING C5 N7 ? ? SING N9 C8 ? ? SING O4' C4' ? ? SING C3' C4' ? ? SING C3' O3' ? ? SING C4' C5' ? ? DOUB C8 N7 ? ? SING C5' O5' ? ? SING O5' HO5' ? ? SING C5' H5'' ? ? SING C5' H5' ? ? SING C4' H4' ? ? SING C1' H1' ? ? SING N2 H22 ? ? SING N2 H21 ? ? SING N1 H1 ? ? SING C8 H8 ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' H3' ? ? SING O3' H2 ? ? stop_ save_ save_chem_comp_8XU _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione _BMRB_code 8XU _PDB_code 8XU _Standard_residue_derivative . _Molecular_mass 324.181 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons 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 . ? C1' C1' C . 0 . ? N1 N1 N . 0 . ? C6 C6 C . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? O1 O1 O . 0 . ? H1 H1 H . 0 . ? H5'' H5'' H . 0 . ? H5' H5' H . 0 . ? H4' H4' H . 0 . ? H1' H1' H . 0 . ? H6 H6 H . 0 . ? H3 H3 H . 0 . ? H5 H5 H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H3' H3' H . 0 . ? H2 H2 H . 0 . ? H4 H4 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 O2' C2' ? ? DOUB O2 C2 ? ? SING C2' C1' ? ? SING C2' C3' ? ? SING C1' N1 ? ? SING C1' O4' ? ? SING C2 N1 ? ? SING C2 N3 ? ? SING N1 C6 ? ? SING C3' C4' ? ? SING C3' O3' ? ? SING N3 C4 ? ? SING O4' C4' ? ? SING C4' C5' ? ? DOUB C6 C5 ? ? DOUB C4 O4 ? ? SING C4 C5 ? ? SING C5' O5' ? ? SING O5' P ? ? DOUB P OP1 ? ? SING P OP2 ? ? SING P O1 ? ? SING OP2 H1 ? ? SING C5' H5'' ? ? SING C5' H5' ? ? SING C4' H4' ? ? SING C1' H1' ? ? SING C6 H6 ? ? SING N3 H3 ? ? SING C5 H5 ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' H3' ? ? SING O3' H2 ? ? SING O1 H4 ? ? stop_ save_ save_chem_comp_8XA _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 9-(5-O-phosphono-beta-D-xylofuranosyl)-9H-purin-6-amine _BMRB_code 8XA _PDB_code 8XA _Standard_residue_derivative . _Molecular_mass 347.221 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons 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 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C4 C4 C . 0 . ? N3 N3 N . 0 . ? C2 C2 C . 0 . ? N1 N1 N . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? C5 C5 C . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? O1 O1 O . 0 . ? H1 H1 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' 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 . ? H3 H3 H . 0 . ? H4 H4 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 OP1 P ? ? SING P O5' ? ? SING P OP2 ? ? SING O5' C5' ? ? SING O2' C2' ? ? SING C4' C3' ? ? SING C4' C5' ? ? SING C4' O4' ? ? SING C3' C2' ? ? SING C3' O3' ? ? SING C2' C1' ? ? SING O4' C1' ? ? SING C1' N9 ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB N3 C4 ? ? SING N3 C2 ? ? DOUB C8 N7 ? ? SING C4 C5 ? ? DOUB C2 N1 ? ? SING N7 C5 ? ? DOUB C5 C6 ? ? SING N1 C6 ? ? SING C6 N6 ? ? SING P O1 ? ? SING OP2 H1 ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' H4' ? ? SING C1' H1' ? ? SING C2 H2 ? ? SING N6 H61 ? ? SING N6 H62 ? ? SING C8 H8 ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' H3' ? ? SING O3' H3 ? ? SING O1 H4 ? ? stop_ save_ save_chem_comp_8XC _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 4-amino-1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidin-2(1H)-one _BMRB_code 8XC _PDB_code 8XC _Standard_residue_derivative . _Molecular_mass 323.197 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons 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 . ? C1' C1' C . 0 . ? N1 N1 N . 0 . ? C6 C6 C . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? N4 N4 N . 0 . ? C5 C5 C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? O1 O1 O . 0 . ? H1 H1 H . 0 . ? H5'' H5'' H . 0 . ? H5' H5' H . 0 . ? H4' H4' H . 0 . ? H1' H1' H . 0 . ? H6 H6 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H5 H5 H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2 H2 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 OP1 P ? ? SING P O5' ? ? SING P OP2 ? ? SING O5' C5' ? ? SING O2' C2' ? ? SING C4' C3' ? ? SING C4' C5' ? ? SING C4' O4' ? ? SING C3' C2' ? ? SING C3' O3' ? ? SING C2' C1' ? ? SING O4' C1' ? ? SING C1' N1 ? ? SING N1 C6 ? ? SING N1 C2 ? ? DOUB O2 C2 ? ? DOUB C6 C5 ? ? SING C2 N3 ? ? SING C5 C4 ? ? DOUB N3 C4 ? ? SING C4 N4 ? ? SING P O1 ? ? SING OP2 H1 ? ? SING C5' H5'' ? ? SING C5' H5' ? ? SING C4' H4' ? ? SING C1' H1' ? ? SING C6 H6 ? ? SING N4 H41 ? ? SING N4 H42 ? ? SING C5 H5 ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING O1 H2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $XNA . . . . . . 'Synthetic construct' 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 $XNA 'chemical synthesis' . . . . . 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 $XNA 1.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XNA 1.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . 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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HMBC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-31P_COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P COSY' _Sample_label $sample_1 save_ save_31P_Dec._2D_DQF-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '31P Dec. 2D DQF-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 . 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 carbon' ppm 0.00 external direct . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.000000000 'phosphoric acid (85%)' P 31 P ppm 0.00 external direct . . . 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 DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-13C HMBC aromatic' '2D 1H-31P COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name XNA_1 _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 8XG C1' C 92.397 0.3 1 2 1 1 8XG C2' C 79.271 0.3 1 3 1 1 8XG C3' C 79.855 0.3 1 4 1 1 8XG C4 C 152.073 0.3 1 5 1 1 8XG C4' C 85.605 0.3 1 6 1 1 8XG C5 C 117.46 0.3 1 7 1 1 8XG C5' C 60.987 0.3 1 8 1 1 8XG C8 C 138.2 0.3 1 9 1 1 8XG H1 H 13.368 0.02 1 10 1 1 8XG H1' H 6.023 0.02 1 11 1 1 8XG H2' H 4.623 0.02 1 12 1 1 8XG H3' H 4.69 0.02 1 13 1 1 8XG H4' H 4.685 0.02 1 14 1 1 8XG H5' H 4.12 0.02 1 15 1 1 8XG H5'' H 4.114 0.02 1 16 1 1 8XG H8 H 7.944 0.02 1 17 2 2 8XU C1' C 93.449 0.3 1 18 2 2 8XU C2 C 152.146 0.3 1 19 2 2 8XU C2' C 78.612 0.3 1 20 2 2 8XU C3' C 79.161 0.3 1 21 2 2 8XU C4 C 169.208 0.3 1 22 2 2 8XU C4' C 83.537 0.3 1 23 2 2 8XU C5 C 102.116 0.3 1 24 2 2 8XU C5' C 62.107 0.3 1 25 2 2 8XU C6 C 142.774 0.3 1 26 2 2 8XU H1' H 5.825 0.02 1 27 2 2 8XU H2' H 4.654 0.02 1 28 2 2 8XU H3 H 14.011 0.02 1 29 2 2 8XU H3' H 4.539 0.02 1 30 2 2 8XU H4' H 4.332 0.02 1 31 2 2 8XU H5 H 5.866 0.02 1 32 2 2 8XU H5' H 4.021 0.02 1 33 2 2 8XU H5'' H 2.94 0.02 1 34 2 2 8XU H6 H 7.523 0.02 1 35 2 2 8XU P P -0.705 0.03 1 36 3 3 8XG C1' C 92.51 0.3 1 37 3 3 8XG C2' C 79.182 0.3 1 38 3 3 8XG C3' C 79.385 0.3 1 39 3 3 8XG C4 C 150.645 0.3 1 40 3 3 8XG C4' C 85.246 0.3 1 41 3 3 8XG C5 C 116.961 0.3 1 42 3 3 8XG C5' C 64.378 0.3 1 43 3 3 8XG C8 C 137.351 0.3 1 44 3 3 8XG H1 H 13.128 0.02 1 45 3 3 8XG H1' H 5.713 0.02 1 46 3 3 8XG H2' H 4.277 0.02 1 47 3 3 8XG H21 H 8.802 0.02 1 48 3 3 8XG H22 H 8.812 0.02 1 49 3 3 8XG H3' H 4.583 0.02 1 50 3 3 8XG H4' H 4.621 0.02 1 51 3 3 8XG H5' H 4.269 0.02 1 52 3 3 8XG H5'' H 4.01 0.02 1 53 3 3 8XG H8 H 7.623 0.02 1 54 3 3 8XG P P 0.23 0.03 1 55 4 4 8XU C1' C 93.336 0.3 1 56 4 4 8XU C2 C 151.887 0.3 1 57 4 4 8XU C2' C 79.258 0.3 1 58 4 4 8XU C3' C 78.562 0.3 1 59 4 4 8XU C4 C 169.24 0.3 1 60 4 4 8XU C4' C 83.073 0.3 1 61 4 4 8XU C5 C 101.921 0.3 1 62 4 4 8XU C5' C 60.763 0.3 1 63 4 4 8XU C6 C 142.602 0.3 1 64 4 4 8XU H1' H 5.568 0.02 1 65 4 4 8XU H2' H 4.633 0.02 1 66 4 4 8XU H3 H 14.163 0.02 1 67 4 4 8XU H3' H 4.442 0.02 1 68 4 4 8XU H4' H 4.136 0.02 1 69 4 4 8XU H5 H 5.795 0.02 1 70 4 4 8XU H5' H 3.763 0.02 1 71 4 4 8XU H5'' H 2.276 0.02 1 72 4 4 8XU H6 H 7.277 0.02 1 73 4 4 8XU P P -1.332 0.03 1 74 5 5 8XA C1' C 92.753 0.3 1 75 5 5 8XA C2 C 151.619 0.3 1 76 5 5 8XA C2' C 79.179 0.3 1 77 5 5 8XA C3' C 79.624 0.3 1 78 5 5 8XA C4 C 147.55 0.3 1 79 5 5 8XA C4' C 85.26 0.3 1 80 5 5 8XA C5 C 119.665 0.3 1 81 5 5 8XA C5' C 64.415 0.3 1 82 5 5 8XA C6 C 156.247 0.3 1 83 5 5 8XA C8 C 139.987 0.3 1 84 5 5 8XA H1' H 5.953 0.02 1 85 5 5 8XA H2 H 7.953 0.02 1 86 5 5 8XA H2' H 4.358 0.02 1 87 5 5 8XA H3' H 4.591 0.02 1 88 5 5 8XA H4' H 4.668 0.02 1 89 5 5 8XA H5' H 4.249 0.02 1 90 5 5 8XA H5'' H 4.025 0.02 1 91 5 5 8XA H61 H 7.684 0.02 1 92 5 5 8XA H62 H 6.71 0.02 1 93 5 5 8XA H8 H 7.972 0.02 1 94 5 5 8XA P P 0.497 0.03 1 95 6 6 8XC C1' C 93.449 0.3 1 96 6 6 8XC C2 C 158.232 0.3 1 97 6 6 8XC C2' C 78.921 0.3 1 98 6 6 8XC C3' C 78.562 0.3 1 99 6 6 8XC C4 C 167.597 0.3 1 100 6 6 8XC C4' C 82.721 0.3 1 101 6 6 8XC C5 C 96.106 0.3 1 102 6 6 8XC C5' C 61.212 0.3 1 103 6 6 8XC C6 C 142.248 0.3 1 104 6 6 8XC H1' H 5.224 0.02 1 105 6 6 8XC H2' H 4.466 0.02 1 106 6 6 8XC H3' H 4.323 0.02 1 107 6 6 8XC H4' H 3.907 0.02 1 108 6 6 8XC H41 H 8.302 0.02 1 109 6 6 8XC H42 H 7.103 0.02 1 110 6 6 8XC H5 H 5.881 0.02 1 111 6 6 8XC H5' H 3.65 0.02 1 112 6 6 8XC H5'' H 2.135 0.02 1 113 6 6 8XC H6 H 7.107 0.02 1 114 6 6 8XC P P -1.094 0.03 1 115 7 7 8XA C1' C 92.874 0.3 1 116 7 7 8XA C2 C 151.779 0.3 1 117 7 7 8XA C2' C 79.181 0.3 1 118 7 7 8XA C3' C 79.621 0.3 1 119 7 7 8XA C4 C 147.899 0.3 1 120 7 7 8XA C4' C 84.78 0.3 1 121 7 7 8XA C5 C 119.761 0.3 1 122 7 7 8XA C5' C 64.032 0.3 1 123 7 7 8XA C6 C 156.477 0.3 1 124 7 7 8XA C8 C 140.217 0.3 1 125 7 7 8XA H1' H 6.12 0.02 1 126 7 7 8XA H2 H 8.079 0.02 1 127 7 7 8XA H2' H 4.581 0.02 1 128 7 7 8XA H3' H 4.559 0.02 1 129 7 7 8XA H4' H 4.587 0.02 1 130 7 7 8XA H5' H 4.191 0.02 1 131 7 7 8XA H5'' H 3.807 0.02 1 132 7 7 8XA H8 H 7.924 0.02 1 133 7 7 8XA P P 0.039 0.03 1 134 8 8 8XC C1' C 93.798 0.3 1 135 8 8 8XC C2 C 158.64 0.3 1 136 8 8 8XC C2' C 80.759 0.3 1 137 8 8 8XC C3' C 77.043 0.3 1 138 8 8 8XC C4 C 167.871 0.3 1 139 8 8 8XC C4' C 84.213 0.3 1 140 8 8 8XC C5 C 96.139 0.3 1 141 8 8 8XC C5' C 63.561 0.3 1 142 8 8 8XC C6 C 142.575 0.3 1 143 8 8 8XC H1' H 5.239 0.02 1 144 8 8 8XC H2' H 4.273 0.02 1 145 8 8 8XC H3' H 4.193 0.02 1 146 8 8 8XC H4' H 4.087 0.02 1 147 8 8 8XC H41 H 8.15 0.02 1 148 8 8 8XC H42 H 7.035 0.02 1 149 8 8 8XC H5 H 5.776 0.02 1 150 8 8 8XC H5' H 3.86 0.02 1 151 8 8 8XC H5'' H 2.904 0.02 1 152 8 8 8XC H6 H 7.069 0.02 1 153 8 8 8XC P P -0.317 0.03 1 stop_ save_