data_6509 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the ScYLV P1-P2 Frameshifting Pseudoknot ; _BMRB_accession_number 6509 _BMRB_flat_file_name bmr6509.str _Entry_type original _Submission_date 2005-02-17 _Accession_date 2005-02-23 _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 Cornish P. V. . 2 Hennig M. . . 3 Giedroc D. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 263 "13C chemical shifts" 217 "15N chemical shifts" 96 "31P chemical shifts" 28 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-09-08 original author . stop_ _Original_release_date 2005-09-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A loop 2 cytidine-stem 1 minor groove interaction as a positive determinant for pseudoknot-stimulated -1 ribosomal frameshifting. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16123125 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cornish P. V. . 2 Hennig M. . . 3 Giedroc D. P. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 102 _Journal_issue 36 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12694 _Page_last 12699 _Year 2005 _Details . loop_ _Keyword 'protonated cytidine' 'ribosomal frameshifting' 'RNA pseudoknot' stop_ save_ ################################## # Molecular system description # ################################## save_system_ScYLV _Saveframe_category molecular_system _Mol_system_name 'ScYLV RNA pseudoknot' _Abbreviation_common ScYLV _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ScYLV RNA pseudoknot' $ScYLV stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ScYLV _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common 'ScYLV RNA pseudoknot' _Abbreviation_common ScYLV _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; AAAGUGGXGCCGACCACUUA AAAACACCGGA ; loop_ _Residue_seq_code _Residue_label 1 A 2 A 3 A 4 G 5 U 6 G 7 G 8 CH 9 G 10 C 11 C 12 G 13 A 14 C 15 C 16 A 17 C 18 U 19 U 20 A 21 A 22 A 23 A 24 A 25 C 26 A 27 C 28 C 29 G 30 G 31 A stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_CH _Saveframe_category polymer_residue _Mol_type 'RNA linking' _Name_common 'N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE' _BMRB_code . _PDB_code CH _Standard_residue_derivative . _Molecular_mass 324.204 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 11:11:19 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OP3 OP3 O . 0 . ? P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N1 N1 N . 1 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? N4 N4 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? HOP3 HOP3 H . 0 . ? HOP2 HOP2 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? HN3 HN3 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING OP3 P ? ? SING OP3 HOP3 ? ? DOUB P OP1 ? ? SING P OP2 ? ? SING P O5' ? ? SING OP2 HOP2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N1 ? ? SING C1' H1' ? ? SING N1 C2 ? ? DOUB N1 C6 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? SING C4 N4 ? ? DOUB C4 C5 ? ? SING N4 H41 ? ? SING N4 H42 ? ? SING C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? 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 $ScYLV 'Sugarcane Yellow Leaf Virus' 94290 Viruses . Polerovirus 'Sugarcane yellow leaf virus' ; The sequence was derived from the + sense mRNA virus Sugarcane Yellow Leaf Virus (ScYLV). ; 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 $ScYLV 'enzymatic semi-synthesis' . . . . . ; The RNA was prepared from synthesized DNA templates by in vitro transcription using SP6 RNA polymerase. ; 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 $ScYLV 2 mM . KCl 100 mM . MgCl2 5 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ScYLV 2 mM . KCl 100 mM . MgCl2 5 mM . D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ScYLV 2 mM . KCl 100 mM . MgCl2 5 mM . 'PF1 phage' 12.5 mg/ml . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 97.027.12.56 loop_ _Task processing stop_ _Details 'F. Delaglio, S. Grzesiek, G.W. Vuister, G. Zhu, J. Pfeifer and A. Bax.' save_ save_Sparky _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Task 'data analysis' stop_ _Details 'T. D. Goddard and D. G. Kneller.' save_ save_X-PLOR-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.7 loop_ _Task 'structure solution, refinement' stop_ _Details 'G.M. Clore , J.Kuszewski, C.D. Schwieters, and N.Tjandra.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_CT-TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name CT-TROSY _Sample_label . save_ save_CT-antiTROSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name CT-antiTROSY _Sample_label . save_ save_J-modulated_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'J-modulated HSQC' _Sample_label . save_ save_2D_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CT-TROSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CT-antiTROSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'J-modulated HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.0 . pH pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS P 31 'methyl protons' ppm 0.0 . indirect . . . 0.404808636 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'ScYLV RNA pseudoknot' _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 A C1' C 89.93 0.191 1 2 . 2 A C2 C 154.558 0.0 1 3 . 2 A C2' C 76.404 0.071 1 4 . 2 A C3' C 77.403 0.205 1 5 . 2 A C4' C 85.128 0.085 1 6 . 2 A C5' C 68.198 0.047 1 7 . 2 A C8 C 139.934 0.266 1 8 . 2 A H1' H 5.598 0.010 1 9 . 2 A H2 H 7.954 0.004 1 10 . 2 A H2' H 4.678 0.016 1 11 . 2 A H3' H 4.804 0.021 1 12 . 2 A H4' H 4.496 0.011 1 13 . 2 A H5' H 4.246 0.023 1 14 . 2 A H5'' H 4.298 0.030 1 15 . 2 A H8 H 7.999 0.011 1 16 . 2 A N1 N 222.479 0.063 1 17 . 2 A N3 N 214.429 0.057 1 18 . 2 A N7 N 231.403 0.278 1 19 . 2 A N9 N 164.954 0.077 1 20 . 2 A P P -4.608 0.006 1 21 . 3 A C1' C 91.551 0.253 1 22 . 3 A C2 C 154.815 0.0 1 23 . 3 A C2' C 76.248 0.052 1 24 . 3 A C3' C 76.172 0.064 1 25 . 3 A C4' C 84.547 0.187 1 26 . 3 A C5' C 67.559 0.213 1 27 . 3 A C8 C 141.779 0.343 1 28 . 3 A H1' H 6.037 0.021 1 29 . 3 A H2 H 7.986 0.017 1 30 . 3 A H2' H 4.839 0.004 1 31 . 3 A H3' H 4.804 0.004 1 32 . 3 A H4' H 4.654 0.003 1 33 . 3 A H5' H 4.263 0.015 1 34 . 3 A H5'' H 4.409 0.028 1 35 . 3 A H8 H 8.268 0.008 1 36 . 3 A N1 N 218.923 0.094 1 37 . 3 A N3 N 210.595 0.110 1 38 . 3 A N6 N 77.096 0.033 1 39 . 3 A N7 N 227.655 0.051 1 40 . 3 A N9 N 166.308 0.194 1 41 . 4 G C1' C 92.348 0.077 1 42 . 4 G C2 C 157.408 0.0 1 43 . 4 G C2' C 76.39 0.063 1 44 . 4 G C3' C 74.097 0.044 1 45 . 4 G C4' C 82.323 0.052 1 46 . 4 G C5' C 65.855 0.094 1 47 . 4 G C6 C 161.546 0.0 1 48 . 4 G C8 C 136.421 0.394 1 49 . 4 G H1 H 13.431 0.053 1 50 . 4 G H1' H 5.87 0.023 1 51 . 4 G H2' H 4.368 0.012 1 52 . 4 G H3' H 4.673 0.008 1 53 . 4 G H4' H 4.596 0.015 1 54 . 4 G H5' H 4.226 0.018 1 55 . 4 G H5'' H 4.441 0.029 1 56 . 4 G H8 H 7.573 0.025 1 57 . 4 G N1 N 145.373 0.011 1 58 . 4 G N2 N 77.696 0.018 1 59 . 4 G N7 N 231.084 0.106 1 60 . 4 G N9 N 166.771 0.069 1 61 . 4 G P P -4.202 0.0 1 62 . 5 U C1' C 94.01 0.054 1 63 . 5 U C2' C 74.635 0.080 1 64 . 5 U C3' C 72.267 0.026 1 65 . 5 U C4' C 81.667 0.018 1 66 . 5 U C5 C 103.187 0.0 1 67 . 5 U C5' C 64.544 0.155 1 68 . 5 U C6 C 141.451 0.195 1 69 . 5 U H1' H 5.079 0.015 1 70 . 5 U H2' H 4.545 0.009 1 71 . 5 U H3 H 14.146 0.065 1 72 . 5 U H3' H 4.526 0.004 1 73 . 5 U H4' H 4.537 0.015 1 74 . 5 U H5 H 5.248 0.007 1 75 . 5 U H5' H 4.19 0.012 1 76 . 5 U H5'' H 4.715 0.047 1 77 . 5 U H6 H 7.926 0.020 1 78 . 5 U N1 N 142.716 0.141 1 79 . 5 U N3 N 160.357 0.004 1 80 . 5 U P P -4.205 0.005 1 81 . 6 G C1' C 91.438 0.082 1 82 . 6 G C2 C 156.288 0.003 1 83 . 6 G C2' C 75.689 0.018 1 84 . 6 G C3' C 73.027 0.129 1 85 . 6 G C4' C 81.018 0.030 1 86 . 6 G C5' C 64.59 0.068 1 87 . 6 G C6 C 161.012 0.0 1 88 . 6 G C8 C 136.888 0.300 1 89 . 6 G H1 H 12.354 0.034 1 90 . 6 G H1' H 5.152 0.016 1 91 . 6 G H2' H 4.528 0.005 1 92 . 6 G H21 H 8.275 0.016 1 93 . 6 G H22 H 8.415 0.024 1 94 . 6 G H3' H 4.528 0.0 1 95 . 6 G H4' H 4.491 0.004 1 96 . 6 G H5' H 4.169 0.005 1 97 . 6 G H5'' H 4.562 0.002 1 98 . 6 G H8 H 7.866 0.082 1 99 . 6 G N1 N 143.91 0.055 1 100 . 6 G N2 N 74.442 0.107 1 101 . 6 G N7 N 230.644 0.245 1 102 . 6 G N9 N 167.416 0.054 1 103 . 6 G P P -3.937 0.024 1 104 . 7 G C1' C 92.239 0.075 1 105 . 7 G C2 C 157.29 0.011 1 106 . 7 G C2' C 77.146 0.015 1 107 . 7 G C3' C 72.983 0.146 1 108 . 7 G C4' C 81.873 0.012 1 109 . 7 G C5' C 64.167 0.016 1 110 . 7 G C6 C 162.292 0.0 1 111 . 7 G C8 C 136.325 0.247 1 112 . 7 G H1 H 13.26 0.034 1 113 . 7 G H1' H 5.839 0.061 1 114 . 7 G H2' H 4.155 0.011 1 115 . 7 G H21 H 8.513 0.029 1 116 . 7 G H22 H 8.601 0.016 1 117 . 7 G H3' H 4.532 0.003 1 118 . 7 G H4' H 4.522 0.011 1 119 . 7 G H5' H 4.177 0.0 1 120 . 7 G H5'' H 4.577 0.002 1 121 . 7 G H8 H 7.103 0.228 1 122 . 7 G N1 N 145.403 0.003 1 123 . 7 G N2 N 75.378 0.086 1 124 . 7 G N7 N 233.352 0.109 1 125 . 7 G N9 N 166.386 0.060 1 126 . 7 G P P -5.243 0.0 1 127 . 8 CH C1' C 95.142 0.070 1 128 . 8 CH C2 C 150.849 0.0 1 129 . 8 CH C2' C 76.081 0.069 1 130 . 8 CH C3' C 74.505 0.105 1 131 . 8 CH C4 C 160.425 0.002 1 132 . 8 CH C4' C 82.191 0.079 1 133 . 8 CH C5 C 98.668 0.221 1 134 . 8 CH C5' C 68.14 0.218 1 135 . 8 CH C6 C 143.499 0.203 1 136 . 8 CH H1' H 5.264 0.018 1 137 . 8 CH H2' H 4.288 0.006 1 138 . 8 CH HO3' H 12.216 0.058 1 139 . 8 CH H3' H 3.757 0.013 1 140 . 8 CH H4' H 4.388 0.021 1 141 . 8 CH H41 H 9.472 0.023 1 142 . 8 CH H42 H 11.655 0.028 1 143 . 8 CH H5 H 5.53 0.018 1 144 . 8 CH H5' H 4.047 0.013 1 145 . 8 CH H5'' H 4.234 0.010 1 146 . 8 CH H6 H 7.298 0.010 1 147 . 8 CH N1 N 148.119 0.037 1 148 . 8 CH N3 N 138.365 0.011 1 149 . 8 CH N4 N 111.011 0.006 1 150 . 8 CH P P -4.608 0.025 1 151 . 9 G C1' C 94.323 0.092 1 152 . 9 G C2' C 74.938 0.071 1 153 . 9 G C3' C 73.355 0.030 1 154 . 9 G C4' C 81.871 0.003 1 155 . 9 G C8 C 141.406 0.039 1 156 . 9 G H1' H 5.792 0.007 1 157 . 9 G H2' H 5.325 0.012 1 158 . 9 G H3' H 4.685 0.004 1 159 . 9 G H4' H 4.482 0.007 1 160 . 9 G H8 H 8.12 0.005 1 161 . 9 G N7 N 229.546 0.0 1 162 . 9 G N9 N 165.534 0.037 1 163 . 10 C C1' C 94.867 0.071 1 164 . 10 C C2' C 75.53 0.103 1 165 . 10 C C3' C 72.256 0.054 1 166 . 10 C C4 C 155.23 0.001 1 167 . 10 C C4' C 83.083 0.080 1 168 . 10 C C5 C 96.837 0.194 1 169 . 10 C C5' C 65.221 0.093 1 170 . 10 C C6 C 143.41 0.0 1 171 . 10 C H1' H 5.518 0.007 1 172 . 10 C H2' H 4.321 0.009 1 173 . 10 C H3' H 4.694 0.008 1 174 . 10 C H4' H 4.493 0.006 1 175 . 10 C H41 H 6.229 0.015 1 176 . 10 C H42 H 8.292 0.038 1 177 . 10 C H5 H 5.076 0.024 1 178 . 10 C H5' H 4.15 0.006 1 179 . 10 C H5'' H 4.406 0.003 1 180 . 10 C H6 H 7.762 0.017 1 181 . 10 C N1 N 148.273 0.037 1 182 . 10 C N3 N 194.844 0.0 1 183 . 10 C P P -3.798 0.0 1 184 . 11 C C1' C 93.979 0.024 1 185 . 11 C C2' C 75.42 0.053 1 186 . 11 C C3' C 71.997 0.040 1 187 . 11 C C4 C 155.547 0.004 1 188 . 11 C C4' C 82.022 0.056 1 189 . 11 C C5 C 97.329 0.195 1 190 . 11 C C5' C 64.514 0.060 1 191 . 11 C C6 C 142.263 0.273 1 192 . 11 C H1' H 5.413 0.020 1 193 . 11 C H2' H 4.354 0.019 1 194 . 11 C H3' H 4.477 0.025 1 195 . 11 C H4' H 4.445 0.009 1 196 . 11 C H41 H 7.621 0.052 1 197 . 11 C H42 H 8.132 0.029 1 198 . 11 C H5 H 5.281 0.017 1 199 . 11 C H5' H 4.101 0.011 1 200 . 11 C H5'' H 4.562 0.010 1 201 . 11 C H6 H 7.813 0.028 1 202 . 11 C N1 N 147.128 0.358 1 203 . 11 C N3 N 191.606 0.0 1 204 . 11 C N4 N 95.751 0.030 1 205 . 11 C P P -4.011 0.001 1 206 . 12 G C1' C 92.065 0.080 1 207 . 12 G C2 C 157.62 0.0 1 208 . 12 G C2' C 77.458 0.080 1 209 . 12 G C3' C 73.622 0.413 1 210 . 12 G C4' C 82.772 0.067 1 211 . 12 G C5' C 65.013 0.135 1 212 . 12 G C6 C 161.788 0.0 1 213 . 12 G C8 C 136.075 0.287 1 214 . 12 G H1 H 13.643 0.038 1 215 . 12 G H1' H 5.934 0.022 1 216 . 12 G H2' H 4.155 0.026 1 217 . 12 G H3' H 4.839 0.011 1 218 . 12 G H4' H 4.541 0.019 1 219 . 12 G H5' H 4.199 0.0 1 220 . 12 G H5'' H 4.609 0.006 1 221 . 12 G H8 H 7.627 0.022 1 222 . 12 G N1 N 145.554 0.053 1 223 . 12 G N7 N 231.213 0.037 1 224 . 12 G N9 N 168.006 0.095 1 225 . 12 G P P -3.797 0.010 1 226 . 13 A C1' C 90.581 0.239 1 227 . 13 A C2 C 154.13 0.343 1 228 . 13 A C2' C 76.338 0.136 1 229 . 13 A C3' C 77.738 0.168 1 230 . 13 A C4' C 86.328 0.154 1 231 . 13 A C5' C 68.106 0.150 1 232 . 13 A C8 C 144.047 0.469 1 233 . 13 A H1' H 6.295 0.038 1 234 . 13 A H2 H 8.303 0.015 1 235 . 13 A H2' H 5.108 0.046 1 236 . 13 A H3' H 4.847 0.025 1 237 . 13 A H4' H 4.561 0.043 1 238 . 13 A H5' H 4.282 0.003 1 239 . 13 A H5'' H 4.394 0.022 1 240 . 13 A H8 H 8.541 0.011 1 241 . 13 A N1 N 216.306 0.327 1 242 . 13 A N3 N 203.981 0.073 1 243 . 13 A N6 N 76.101 0.010 1 244 . 13 A N7 N 230.183 0.422 1 245 . 13 A N9 N 166.219 0.422 1 246 . 13 A P P -3.475 0.018 1 247 . 14 C C1' C 95.547 0.061 1 248 . 14 C C2' C 74.119 0.035 1 249 . 14 C C3' C 72.777 0.129 1 250 . 14 C C4 C 155.707 0.0 1 251 . 14 C C4' C 82.199 0.064 1 252 . 14 C C5 C 97.32 0.161 1 253 . 14 C C5' C 65.591 0.011 1 254 . 14 C C6 C 142.209 0.179 1 255 . 14 C H1' H 5.371 0.012 1 256 . 14 C H2' H 4.705 0.009 1 257 . 14 C H3' H 4.564 0.005 1 258 . 14 C H4' H 4.435 0.003 1 259 . 14 C H41 H 7.268 0.037 1 260 . 14 C H42 H 8.575 0.027 1 261 . 14 C H5 H 5.46 0.024 1 262 . 14 C H5' H 4.285 0.009 1 263 . 14 C H5'' H 4.449 0.016 1 264 . 14 C H6 H 7.528 0.021 1 265 . 14 C HO2' H 8.574 0.0 1 266 . 14 C N1 N 149.209 0.013 1 267 . 14 C N4 N 93.911 0.195 1 268 . 14 C P P -4.191 0.0 1 269 . 15 C C1' C 93.933 0.073 1 270 . 15 C C2' C 74.565 0.077 1 271 . 15 C C3' C 72.229 0.076 1 272 . 15 C C4 C 155.887 0.0 1 273 . 15 C C4' C 82.564 0.033 1 274 . 15 C C5 C 98.381 0.169 1 275 . 15 C C5' C 64.812 0.0 1 276 . 15 C C6 C 142.476 0.205 1 277 . 15 C H1' H 5.911 0.010 1 278 . 15 C H2' H 5.061 0.007 1 279 . 15 C H3' H 4.78 0.005 1 280 . 15 C H4' H 4.593 0.006 1 281 . 15 C H41 H 7.052 0.065 1 282 . 15 C H42 H 8.729 0.024 1 283 . 15 C H5 H 5.589 0.023 1 284 . 15 C H5' H 4.22 0.001 1 285 . 15 C H5'' H 5.036 0.002 1 286 . 15 C H6 H 8.173 0.017 1 287 . 15 C HO2' H 8.98 0.001 1 288 . 15 C N1 N 148.38 0.012 1 289 . 15 C N4 N 95.955 0.099 1 290 . 15 C P P -4.191 0.001 1 291 . 16 A C1' C 94.589 0.097 1 292 . 16 A C2 C 153.552 0.396 1 293 . 16 A C2' C 75.93 0.024 1 294 . 16 A C3' C 72.485 0.084 1 295 . 16 A C4' C 82.936 0.061 1 296 . 16 A C5' C 64.274 0.146 1 297 . 16 A C8 C 139.446 0.301 1 298 . 16 A H1' H 5.976 0.007 1 299 . 16 A H2 H 7.171 0.015 1 300 . 16 A H2' H 4.598 0.004 1 301 . 16 A H3' H 4.905 0.006 1 302 . 16 A H4' H 4.342 0.005 1 303 . 16 A H5' H 4.115 0.003 1 304 . 16 A H5'' H 4.69 0.003 1 305 . 16 A H8 H 8.035 0.007 1 306 . 16 A N1 N 219.377 0.030 1 307 . 16 A N3 N 211.362 0.063 1 308 . 16 A N6 N 82.887 0.004 1 309 . 16 A N7 N 227.964 0.0 1 310 . 16 A N9 N 168.132 0.076 1 311 . 16 A P P -3.735 0.006 1 312 . 17 C C1' C 94.274 0.054 1 313 . 17 C C2' C 75.903 0.057 1 314 . 17 C C3' C 74.116 0.040 1 315 . 17 C C4 C 155.046 0.003 1 316 . 17 C C4' C 82.492 0.099 1 317 . 17 C C5 C 97.632 0.209 1 318 . 17 C C5' C 64.879 0.135 1 319 . 17 C C6 C 142.232 0.257 1 320 . 17 C H1' H 5.491 0.006 1 321 . 17 C H2' H 4.538 0.003 1 322 . 17 C H3' H 4.405 0.003 1 323 . 17 C H4' H 4.551 0.006 1 324 . 17 C H41 H 7.254 0.102 1 325 . 17 C H42 H 8.128 0.037 1 326 . 17 C H5 H 5.436 0.008 1 327 . 17 C H5' H 4.2 0.008 1 328 . 17 C H5'' H 4.618 0.010 1 329 . 17 C H6 H 8.099 0.015 1 330 . 17 C N1 N 148.115 0.024 1 331 . 17 C N4 N 95.858 0.149 1 332 . 17 C P P -4.162 0.007 1 333 . 18 U C1' C 92.539 0.0 1 334 . 18 U C2' C 76.845 0.032 1 335 . 18 U C3' C 80.528 0.053 1 336 . 18 U C4' C 86.928 0.084 1 337 . 18 U C5 C 104.216 0.0 1 338 . 18 U C5' C 68.129 0.072 1 339 . 18 U C6 C 143.761 0.219 1 340 . 18 U H1' H 5.787 0.0 1 341 . 18 U H2' H 4.318 0.005 1 342 . 18 U H3 H 14.202 0.091 1 343 . 18 U H3' H 4.676 0.005 1 344 . 18 U H4' H 4.352 0.005 1 345 . 18 U H5 H 5.305 0.005 1 346 . 18 U H5' H 4.018 0.003 1 347 . 18 U H5'' H 4.578 0.007 1 348 . 18 U H6 H 7.894 0.019 1 349 . 18 U N1 N 140.639 0.160 1 350 . 18 U N3 N 158.928 0.078 1 351 . 18 U P P -4.974 0.030 1 352 . 19 U C1' C 88.389 0.078 1 353 . 19 U C2' C 77.067 0.044 1 354 . 19 U C3' C 78.91 0.054 1 355 . 19 U C4' C 83.904 0.143 1 356 . 19 U C5 C 107.561 0.0 1 357 . 19 U C5' C 68.511 0.047 1 358 . 19 U C6 C 142.514 0.180 1 359 . 19 U H1' H 5.237 0.013 1 360 . 19 U H2' H 3.95 0.014 1 361 . 19 U H3 H 10.906 0.102 1 362 . 19 U H3' H 4.429 0.004 1 363 . 19 U H4' H 3.901 0.035 1 364 . 19 U H5 H 6.327 0.011 1 365 . 19 U H5' H 3.352 0.006 1 366 . 19 U H5'' H 3.657 0.064 1 367 . 19 U H6 H 7.357 0.012 1 368 . 19 U N1 N 139.494 0.031 1 369 . 19 U N3 N 155.779 0.001 1 370 . 19 U P P -5.018 0.009 1 371 . 20 A C1' C 89.177 0.114 1 372 . 20 A C2 C 155.944 0.223 1 373 . 20 A C2' C 74.613 0.069 1 374 . 20 A C3' C 77.404 0.093 1 375 . 20 A C4' C 84.401 0.042 1 376 . 20 A C5' C 70.35 0.053 1 377 . 20 A C8 C 141.321 0.362 1 378 . 20 A H1' H 5.176 0.014 1 379 . 20 A H2 H 8.109 0.015 1 380 . 20 A H2' H 4.562 0.011 1 381 . 20 A H3' H 4.739 0.006 1 382 . 20 A H4' H 4.27 0.005 1 383 . 20 A H5' H 3.762 0.005 1 384 . 20 A H5'' H 4.01 0.039 1 385 . 20 A H8 H 8.13 0.013 1 386 . 20 A N1 N 226.703 0.027 1 387 . 20 A N3 N 213.403 0.090 1 388 . 20 A N7 N 231.153 0.0 1 389 . 20 A N9 N 166.812 0.041 1 390 . 20 A P P -4.279 0.010 1 391 . 21 A HO2' H 7.01 0.006 1 392 . 21 A C1' C 86.638 0.084 1 393 . 21 A C2 C 154.565 0.374 1 394 . 21 A C2' C 74.835 0.098 1 395 . 21 A C3' C 77.13 0.054 1 396 . 21 A C4' C 85.122 0.082 1 397 . 21 A C5' C 68.613 0.045 1 398 . 21 A C6 C 156.943 0.004 1 399 . 21 A C8 C 141.252 0.312 1 400 . 21 A H1' H 5.672 0.010 1 401 . 21 A H2 H 6.968 0.011 1 402 . 21 A H2' H 4.879 0.007 1 403 . 21 A H3' H 4.885 0.006 1 404 . 21 A H4' H 4.969 0.005 1 405 . 21 A H5' H 4.262 0.007 1 406 . 21 A H5'' H 4.329 0.010 1 407 . 21 A H61 H 6.333 0.018 1 408 . 21 A H62 H 7.502 0.022 1 409 . 21 A H8 H 8.057 0.010 1 410 . 21 A N1 N 218.648 0.047 1 411 . 21 A N3 N 212.363 0.060 1 412 . 21 A N6 N 80.198 0.027 1 413 . 21 A N7 N 226.171 0.0 1 414 . 21 A N9 N 160.253 0.062 1 415 . 21 A P P -3.443 0.014 1 416 . 22 A C1' C 96.201 0.059 1 417 . 22 A C2 C 155.073 0.0 1 418 . 22 A C2' C 75.616 0.082 1 419 . 22 A C3' C 74.886 0.050 1 420 . 22 A C4' C 84.622 0.084 1 421 . 22 A C5' C 69.872 0.067 1 422 . 22 A C6 C 156.466 0.003 1 423 . 22 A C8 C 141.021 0.332 1 424 . 22 A H1' H 6.18 0.003 1 425 . 22 A H2 H 7.967 0.028 1 426 . 22 A H2' H 4.422 0.009 1 427 . 22 A H3' H 4.441 0.005 1 428 . 22 A H4' H 4.698 0.004 1 429 . 22 A H5' H 4.449 0.028 1 430 . 22 A H5'' H 4.532 0.025 1 431 . 22 A H61 H 6.531 0.083 1 432 . 22 A H62 H 8.413 0.481 1 433 . 22 A H8 H 8.166 0.015 1 434 . 22 A N1 N 219.373 1.057 1 435 . 22 A N3 N 213.142 0.114 1 436 . 22 A N6 N 80.872 0.156 1 437 . 22 A N7 N 224.236 0.036 1 438 . 22 A N9 N 167.262 0.106 1 439 . 22 A P P -4.025 0.005 1 440 . 23 A C1' C 92.274 0.034 1 441 . 23 A C2 C 156.173 0.403 1 442 . 23 A C2' C 76.687 0.049 1 443 . 23 A C3' C 72.466 0.124 1 444 . 23 A C4' C 82.562 0.062 1 445 . 23 A C5' C 65.262 0.098 1 446 . 23 A C8 C 141.372 0.369 1 447 . 23 A H1' H 5.653 0.007 1 448 . 23 A H2 H 7.731 0.009 1 449 . 23 A H2' H 3.608 0.006 1 450 . 23 A H3' H 5.005 0.006 1 451 . 23 A H4' H 4.399 0.008 1 452 . 23 A H5' H 4.188 0.003 1 453 . 23 A H5'' H 4.546 0.002 1 454 . 23 A H8 H 8.346 0.024 1 455 . 23 A N1 N 223.379 0.062 1 456 . 23 A N3 N 212.858 0.076 1 457 . 23 A N6 N 77.846 0.006 1 458 . 23 A N7 N 228.114 0.028 1 459 . 23 A N9 N 169.176 0.036 1 460 . 23 A P P -4.431 0.013 1 461 . 24 A C1' C 85.857 0.058 1 462 . 24 A C2 C 154.777 0.380 1 463 . 24 A C2' C 73.299 0.051 1 464 . 24 A C3' C 77.552 0.031 1 465 . 24 A C4' C 87.413 0.057 1 466 . 24 A C5' C 67.921 0.013 1 467 . 24 A C8 C 141.465 0.235 1 468 . 24 A H1' H 5.785 0.009 1 469 . 24 A H2 H 7.916 0.101 1 470 . 24 A H2' H 4.684 0.005 1 471 . 24 A H3' H 4.862 0.004 1 472 . 24 A H4' H 4.45 0.005 1 473 . 24 A H5' H 4.099 0.007 1 474 . 24 A H5'' H 4.157 0.001 1 475 . 24 A H8 H 7.835 0.013 1 476 . 24 A N1 N 218.946 0.047 1 477 . 24 A N3 N 211.792 0.082 1 478 . 24 A N6 N 77.429 0.009 1 479 . 24 A N7 N 230.465 0.0 1 480 . 24 A N9 N 162.106 0.054 1 481 . 24 A P P -3.862 0.029 1 482 . 25 C C1' C 94.066 0.063 1 483 . 25 C C2' C 76.401 0.051 1 484 . 25 C C3' C 74.872 0.034 1 485 . 25 C C4' C 83.419 0.062 1 486 . 25 C C5 C 99.101 0.285 1 487 . 25 C C5' C 66.798 0.083 1 488 . 25 C C6 C 144.803 0.218 1 489 . 25 C H1' H 5.916 0.006 1 490 . 25 C H2' H 4.483 0.011 1 491 . 25 C H3' H 4.587 0.010 1 492 . 25 C H4' H 4.52 0.007 1 493 . 25 C H5 H 6.169 0.013 1 494 . 25 C H5' H 4.323 0.007 1 495 . 25 C H5'' H 4.477 0.009 1 496 . 25 C H6 H 7.969 0.018 1 497 . 25 C N1 N 149.924 0.045 1 498 . 25 C P P -3.817 0.008 1 499 . 26 A C1' C 94.042 0.067 1 500 . 26 A C2 C 155.276 0.321 1 501 . 26 A C2' C 75.803 0.079 1 502 . 26 A C3' C 75.781 0.073 1 503 . 26 A C4' C 83.012 0.106 1 504 . 26 A C5' C 67.358 0.031 1 505 . 26 A C6 C 157.952 0.004 1 506 . 26 A C8 C 141.043 0.308 1 507 . 26 A H1' H 5.767 0.005 1 508 . 26 A H2 H 7.595 0.007 1 509 . 26 A H2' H 4.454 0.006 1 510 . 26 A H3' H 4.368 0.003 1 511 . 26 A H4' H 4.585 0.011 1 512 . 26 A H5' H 4.316 0.007 1 513 . 26 A H5'' H 4.439 0.006 1 514 . 26 A H61 H 6.787 0.016 1 515 . 26 A H62 H 8.503 0.032 1 516 . 26 A H8 H 7.791 0.010 1 517 . 26 A N1 N 223.701 0.061 1 518 . 26 A N3 N 213.618 0.053 1 519 . 26 A N6 N 79.857 0.180 1 520 . 26 A N7 N 223.377 0.083 1 521 . 26 A N9 N 166.361 0.038 1 522 . 26 A P P -4.581 0.018 1 523 . 27 C C1' C 94.383 0.039 1 524 . 27 C C2' C 76.692 0.047 1 525 . 27 C C3' C 72.487 0.068 1 526 . 27 C C4 C 154.18 0.004 1 527 . 27 C C4' C 81.754 0.116 1 528 . 27 C C5 C 99.334 0.315 1 529 . 27 C C5' C 64.539 0.040 1 530 . 27 C C6 C 142.498 0.185 1 531 . 27 C H1' H 5.977 0.005 1 532 . 27 C H2' H 4.293 0.002 1 533 . 27 C H3' H 4.515 0.009 1 534 . 27 C H4' H 4.485 0.008 1 535 . 27 C H41 H 5.976 0.026 1 536 . 27 C H42 H 7.312 0.025 1 537 . 27 C H5 H 5.486 0.015 1 538 . 27 C H5' H 4.148 0.020 1 539 . 27 C H5'' H 4.681 0.007 1 540 . 27 C H6 H 7.851 0.014 1 541 . 27 C N1 N 152.724 0.008 1 542 . 27 C N4 N 93.624 0.168 1 543 . 27 C P P -4.916 0.0 1 544 . 28 C C1' C 94.06 0.049 1 545 . 28 C C2' C 75.725 0.062 1 546 . 28 C C3' C 72.304 0.025 1 547 . 28 C C4 C 155.371 0.0 1 548 . 28 C C4' C 82.293 0.223 1 549 . 28 C C5 C 99.25 0.183 1 550 . 28 C C5' C 64.517 0.016 1 551 . 28 C C6 C 140.452 0.297 1 552 . 28 C H1' H 5.799 0.010 1 553 . 28 C H2' H 4.494 0.003 1 554 . 28 C H3' H 4.688 0.004 1 555 . 28 C H4' H 4.483 0.009 1 556 . 28 C H41 H 7.281 0.038 1 557 . 28 C H42 H 8.107 0.032 1 558 . 28 C H5 H 5.708 0.016 1 559 . 28 C H5' H 4.152 0.009 1 560 . 28 C H5'' H 4.487 0.0 1 561 . 28 C H6 H 7.846 0.008 1 562 . 28 C N1 N 147.809 0.029 1 563 . 28 C N4 N 97.253 0.126 1 564 . 28 C P P -3.877 0.0 1 565 . 29 G C1' C 92.704 0.045 1 566 . 29 G C2 C 155.72 0.0 1 567 . 29 G C2' C 75.883 0.052 1 568 . 29 G C3' C 73.245 0.151 1 569 . 29 G C4' C 82.187 0.043 1 570 . 29 G C5' C 67.432 0.0 1 571 . 29 G C6 C 161.373 0.0 1 572 . 29 G C8 C 136.332 0.323 1 573 . 29 G H1 H 12.827 0.054 1 574 . 29 G H1' H 5.792 0.019 1 575 . 29 G H2' H 4.745 0.008 1 576 . 29 G H3' H 4.701 0.0 1 577 . 29 G H4' H 4.516 0.004 1 578 . 29 G H5' H 4.162 0.003 1 579 . 29 G H5'' H 4.58 0.005 1 580 . 29 G H8 H 7.73 0.010 1 581 . 29 G N1 N 143.821 0.003 1 582 . 29 G N7 N 231.471 0.208 1 583 . 29 G N9 N 166.674 0.072 1 584 . 29 G P P -3.848 0.015 1 585 . 30 G C1' C 93.322 0.105 1 586 . 30 G C2' C 76.129 0.146 1 587 . 30 G C3' C 73.541 0.042 1 588 . 30 G C4' C 82.729 0.087 1 589 . 30 G C5' C 65.888 0.0 1 590 . 30 G C8 C 136.481 0.0 1 591 . 30 G H1 H 12.718 0.100 1 592 . 30 G H1' H 5.691 0.028 1 593 . 30 G H2' H 4.265 0.026 1 594 . 30 G H3' H 4.545 0.030 1 595 . 30 G H4' H 4.443 0.005 1 596 . 30 G H5' H 4.119 0.0 1 597 . 30 G H5'' H 4.549 0.0 1 598 . 30 G H8 H 7.264 0.060 1 599 . 30 G N1 N 145.556 0.019 1 600 . 30 G N7 N 230.41 0.0 1 601 . 30 G N9 N 166.315 0.060 1 602 . 30 G P P -3.71 0.013 1 603 . 31 A H8 H 8.213 0.003 1 604 . 31 A P P -4.261 0.0 1 stop_ save_