data_5370 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a Beta-Alanine-Linked Polyamide Bound to a Full Helical Turn of Purine Tract DNA in the 1:1 Motif ; _BMRB_accession_number 5370 _BMRB_flat_file_name bmr5370.str _Entry_type original _Submission_date 2002-05-09 _Accession_date 2002-05-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Urbach A. R. . 2 Love J. J. . 3 Ross S. A. . 4 Dervan P. B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 272 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-05-30 original author 'Original release.' 2002-06-27 update author 'Update the citation.' 2010-07-15 update BMRB 'update DNA residue label to two-letter code' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of a Beta-Alanine-Linked Polyamide Bound to a Full Helical Turn of Purine Tract DNA in the 1:1 Motif ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12079334 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Urbach A. R. . 2 Love J. J. . 3 Ross S. A. . 4 Dervan P. B. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 320 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 55 _Page_last 71 _Year 2002 _Details . loop_ _Keyword 'beta alanine' 'minor groove' polyamide 'purine tract' stop_ save_ ################################## # Molecular system description # ################################## save_system_complex _Saveframe_category molecular_system _Mol_system_name 'beta alanine linked polyamide bound to purine tract DNA' _Abbreviation_common 'DNA-P11 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 5'-D(*CP*CP*AP*AP*AP*GP*AP*GP*AP*AP*GP*CP*G)-3' $DNA_Strand_1 5'-D(*CP*GP*CP*TP*TP*CP*TP*CP*TP*TP*TP*GP*G)-3' $DNA_Strand_2 'beta alanine linked polyamide' $P11 stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details ; The molecules are synthetic. The DNA is in double helical form, and the ligand is just a small molecule. ; save_ ######################## # Monomeric polymers # ######################## save_DNA_Strand_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'helical turn of purine tract DNA' _Abbreviation_common 'purine tract DNA' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence CCAAAGAGAAGCG loop_ _Residue_seq_code _Residue_label 1 DC 2 DC 3 DA 4 DA 5 DA 6 DG 7 DA 8 DG 9 DA 10 DA 11 DG 12 DC 13 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_Strand_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'helical turn of purine tract DNA' _Abbreviation_common 'purine tract DNA' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence CGCTTCTCTTTGG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 14 DC 2 15 DG 3 16 DC 4 17 DT 5 18 DT 6 19 DC 7 20 DT 8 21 DC 9 22 DT 10 23 DT 11 24 DT 12 25 DG 13 26 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_P11 _Saveframe_category ligand _Mol_type non-polymer _Name_common "P11 (IMIDAZOLE-PYRROLE-BETA ALANINE-IMIDAZOLE-BETA ALANINE-IMIDAZOLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE)" _BMRB_code . _PDB_code P11 _Molecular_mass 914.992 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 15:01:45 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? N2 N2 N . 0 . ? C3 C3 C . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 0 . ? N1 N1 N . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? N5 N5 N . 0 . ? C11 C11 C . 0 . ? C6 C6 C . 0 . ? O2 O2 O . 0 . ? N4 N4 N . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C12 C12 C . 0 . ? O3 O3 O . 0 . ? N6 N6 N . 0 . ? C16 C16 C . 0 . ? N9 N9 N . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? N8 N8 N . 0 . ? C17 C17 C . 0 . ? C15 C15 C . 0 . ? O4 O4 O . 0 . ? N7 N7 N . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C20 C20 C . 0 . ? O5 O5 O . 0 . ? N10 N10 N . 0 . ? C24 C24 C . 0 . ? N13 N13 N . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? N12 N12 N . 0 . ? C25 C25 C . 0 . ? C23 C23 C . 0 . ? O6 O6 O . 0 . ? N11 N11 N . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? N15 N15 N . 0 . ? C33 C33 C . 0 . ? C28 C28 C . 0 . ? O7 O7 O . 0 . ? N14 N14 N . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? C34 C34 C . 0 . ? O8 O8 O . 0 . ? N16 N16 N . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? N17 N17 N . 1 . ? C40 C40 C . 0 . ? C41 C41 C . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H31 H31 H . 0 . ? H32A H32A H . 0 . ? H33 H33 H . 0 . ? HN1 HN1 H . 0 . ? H8 H8 H . 0 . ? H10 H10 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H113 H113 H . 0 . ? HN4 HN4 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? HN6 HN6 H . 0 . ? H19 H19 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H173 H173 H . 0 . ? HN7 HN7 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H221 H221 H . 0 . ? H222 H222 H . 0 . ? H10N H10N H . 0 . ? H27 H27 H . 0 . ? H251 H251 H . 0 . ? H252 H252 H . 0 . ? H253 H253 H . 0 . ? H11N H11N H . 0 . ? H30 H30 H . 0 . ? H32 H32 H . 0 . ? H331 H331 H . 0 . ? H332 H332 H . 0 . ? H333 H333 H . 0 . ? H14N H14N H . 0 . ? H351 H351 H . 0 . ? H352 H352 H . 0 . ? H361 H361 H . 0 . ? H362 H362 H . 0 . ? H16N H16N H . 0 . ? H371 H371 H . 0 . ? H372 H372 H . 0 . ? H381 H381 H . 0 . ? H382 H382 H . 0 . ? H391 H391 H . 0 . ? H392 H392 H . 0 . ? H17N H17N H . 0 . ? H401 H401 H . 0 . ? H402 H402 H . 0 . ? H403 H403 H . 0 . ? H411 H411 H . 0 . ? H412 H412 H . 0 . ? H413 H413 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 C2 N3 ? ? SING C2 N2 ? ? SING C2 C1 ? ? SING N3 C4 ? ? DOUB C4 C5 ? ? SING C4 H4 ? ? SING C5 N2 ? ? SING C5 H5 ? ? SING N2 C3 ? ? SING C3 H31 ? ? SING C3 H32A ? ? SING C3 H33 ? ? DOUB C1 O1 ? ? SING C1 N1 ? ? SING N1 C9 ? ? SING N1 HN1 ? ? DOUB C7 C8 ? ? SING C7 N5 ? ? SING C7 C6 ? ? SING C8 C9 ? ? SING C8 H8 ? ? DOUB C9 C10 ? ? SING C10 N5 ? ? SING C10 H10 ? ? SING N5 C11 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C11 H113 ? ? DOUB C6 O2 ? ? SING C6 N4 ? ? SING N4 C13 ? ? SING N4 HN4 ? ? SING C13 C14 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 C12 ? ? SING C14 H141 ? ? SING C14 H142 ? ? DOUB C12 O3 ? ? SING C12 N6 ? ? SING N6 C18 ? ? SING N6 HN6 ? ? DOUB C16 N9 ? ? SING C16 N8 ? ? SING C16 C15 ? ? SING N9 C18 ? ? DOUB C18 C19 ? ? SING C19 N8 ? ? SING C19 H19 ? ? SING N8 C17 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C17 H173 ? ? DOUB C15 O4 ? ? SING C15 N7 ? ? SING N7 C21 ? ? SING N7 HN7 ? ? SING C21 C22 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C22 C20 ? ? SING C22 H221 ? ? SING C22 H222 ? ? DOUB C20 O5 ? ? SING C20 N10 ? ? SING N10 C26 ? ? SING N10 H10N ? ? DOUB C24 N13 ? ? SING C24 N12 ? ? SING C24 C23 ? ? SING N13 C26 ? ? DOUB C26 C27 ? ? SING C27 N12 ? ? SING C27 H27 ? ? SING N12 C25 ? ? SING C25 H251 ? ? SING C25 H252 ? ? SING C25 H253 ? ? DOUB C23 O6 ? ? SING C23 N11 ? ? SING N11 C31 ? ? SING N11 H11N ? ? DOUB C29 C30 ? ? SING C29 N15 ? ? SING C29 C28 ? ? SING C30 C31 ? ? SING C30 H30 ? ? DOUB C31 C32 ? ? SING C32 N15 ? ? SING C32 H32 ? ? SING N15 C33 ? ? SING C33 H331 ? ? SING C33 H332 ? ? SING C33 H333 ? ? DOUB C28 O7 ? ? SING C28 N14 ? ? SING N14 C35 ? ? SING N14 H14N ? ? SING C35 C36 ? ? SING C35 H351 ? ? SING C35 H352 ? ? SING C36 C34 ? ? SING C36 H361 ? ? SING C36 H362 ? ? DOUB C34 O8 ? ? SING C34 N16 ? ? SING N16 C37 ? ? SING N16 H16N ? ? SING C37 C38 ? ? SING C37 H371 ? ? SING C37 H372 ? ? SING C38 C39 ? ? SING C38 H381 ? ? SING C38 H382 ? ? SING C39 N17 ? ? SING C39 H391 ? ? SING C39 H392 ? ? SING N17 C40 ? ? SING N17 C41 ? ? SING N17 H17N ? ? SING C40 H401 ? ? SING C40 H402 ? ? SING C40 H403 ? ? SING C41 H411 ? ? SING C41 H412 ? ? SING C41 H413 ? ? 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 $DNA_Strand_1 . . . . . . 'It is synthetic, and does not have a natural source.' $DNA_Strand_2 . . . . . . 'It is synthetic, and does not have a natural source.' 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 $DNA_Strand_1 'chemical synthesis' . . . . . $DNA_Strand_2 '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 $DNA_Strand_1 3.67 mM . $DNA_Strand_2 3.67 mM . $P11 3.67 mM . 'sodium phosphate' 10 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version '6.1 B' loop_ _Task collection stop_ _Details 'Varian Associates, Inc.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1 loop_ _Task processing stop_ _Details 'Delalgio, grzesiek, Vuister, Zhu, Pfeifer, & Bax' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 4.1.2 loop_ _Task 'data analysis' stop_ _Details 'Johnson, & Blevins' save_ save_MARDIGRAS _Saveframe_category software _Name MARDIGRAS _Version 3.2 loop_ _Task 'iterative matrix relaxation' stop_ _Details 'Borgias, & James' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 6.0 loop_ _Task 'structure solution' stop_ _Details ; Kollman, Case, Merz, Cheatham, Simmerling, Darden, Pearlman, Caldwell, Ross, Ferguson, Seibel, Singh, & Weiner. ; save_ save_SANDER_MODULE_OF_AMBER_6.0_PACKAGE_(2000) _Saveframe_category software _Name 'SANDER MODULE OF AMBER 6.0 PACKAGE (2000)' _Version . loop_ _Task refinement stop_ _Details ; Kollman, Case, Merz, Cheatham, Simmerling, Darden, Pearlman, Caldwell, Ross, Ferguson, Seibel, Singh, & Weiner. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _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' 10 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . 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 H2O H 1 protons ppm 4.7718 internal direct . . . 1.0 $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 5'-D(*CP*CP*AP*AP*AP*GP*AP*GP*AP*AP*GP*CP*G)-3' _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 DC H5 H 5.95 0.005 1 2 . 1 DC H1' H 5.98 0.005 1 3 . 1 DC H2' H 2.03 0.005 1 4 . 1 DC H2'' H 2.48 0.005 1 5 . 1 DC H3' H 4.66 0.005 1 6 . 1 DC H4' H 4.09 0.005 1 7 . 1 DC H41 H 7.91 0.005 1 8 . 1 DC H42 H 6.93 0.005 1 9 . 1 DC H6 H 7.72 0.005 1 10 . 2 DC H5 H 5.74 0.005 1 11 . 2 DC H1' H 5.28 0.005 1 12 . 2 DC H2' H 1.83 0.005 1 13 . 2 DC H2'' H 2.13 0.005 1 14 . 2 DC H3' H 4.78 0.005 1 15 . 2 DC H4' H 4.01 0.005 1 16 . 2 DC H41 H 8.73 0.005 1 17 . 2 DC H42 H 6.81 0.005 1 18 . 2 DC H6 H 7.47 0.005 1 19 . 3 DA H2 H 7.41 0.005 1 20 . 3 DA H1' H 5.56 0.005 1 21 . 3 DA H2' H 2.76 0.005 1 22 . 3 DA H2'' H 2.76 0.005 1 23 . 3 DA H3' H 5.01 0.005 1 24 . 3 DA H4' H 4.32 0.005 1 25 . 3 DA H8 H 8.25 0.005 1 26 . 4 DA H2 H 7.31 0.005 1 27 . 4 DA H1' H 5.48 0.005 1 28 . 4 DA H2' H 2.76 0.005 1 29 . 4 DA H2'' H 2.71 0.005 1 30 . 4 DA H3' H 5.05 0.005 1 31 . 4 DA H4' H 4.35 0.005 1 32 . 4 DA H8 H 8.19 0.005 1 33 . 5 DA H2 H 7.66 0.005 1 34 . 5 DA H1' H 5.94 0.005 1 35 . 5 DA H2' H 2.63 0.005 1 36 . 5 DA H2'' H 2.71 0.005 1 37 . 5 DA H3' H 4.98 0.005 1 38 . 5 DA H4' H 4.15 0.005 1 39 . 5 DA H8 H 8.08 0.005 1 40 . 6 DG H1' H 5.11 0.005 1 41 . 6 DG H2' H 1.93 0.005 1 42 . 6 DG H2'' H 2.54 0.005 1 43 . 6 DG H3' H 4.72 0.005 1 44 . 6 DG H4' H 3.28 0.005 1 45 . 6 DG H1 H 12.54 0.005 1 46 . 6 DG H21 H 7.76 0.005 1 47 . 6 DG H8 H 7.13 0.005 1 48 . 7 DA H2 H 8.04 0.005 1 49 . 7 DA H1' H 5.56 0.005 1 50 . 7 DA H2' H 2.06 0.005 1 51 . 7 DA H2'' H 2.63 0.005 1 52 . 7 DA H3' H 4.74 0.005 1 53 . 7 DA H4' H 3.04 0.005 1 54 . 7 DA H8 H 7.62 0.005 1 55 . 8 DG H1' H 5.42 0.005 1 56 . 8 DG H2' H 2.41 0.005 1 57 . 8 DG H2'' H 2.48 0.005 1 58 . 8 DG H3' H 4.90 0.005 1 59 . 8 DG H4' H 4.03 0.005 1 60 . 8 DG H1 H 12.23 0.005 1 61 . 8 DG H21 H 6.58 0.005 1 62 . 8 DG H8 H 7.43 0.005 1 63 . 9 DA H2 H 7.61 0.005 1 64 . 9 DA H1' H 5.40 0.005 1 65 . 9 DA H2' H 2.19 0.005 1 66 . 9 DA H2'' H 2.70 0.005 1 67 . 9 DA H3' H 4.91 0.005 1 68 . 9 DA H4' H 3.82 0.005 1 69 . 9 DA H8 H 7.93 0.005 1 70 . 10 DA H2 H 7.94 0.005 1 71 . 10 DA H1' H 6.04 0.005 1 72 . 10 DA H2' H 2.56 0.005 1 73 . 10 DA H2'' H 2.73 0.005 1 74 . 10 DA H3' H 5.02 0.005 1 75 . 10 DA H4' H 4.27 0.005 1 76 . 10 DA H8 H 7.91 0.005 1 77 . 11 DG H1' H 5.39 0.005 1 78 . 11 DG H2' H 2.03 0.005 1 79 . 11 DG H2'' H 2.15 0.005 1 80 . 11 DG H3' H 4.63 0.005 1 81 . 11 DG H4' H 3.52 0.005 1 82 . 11 DG H1 H 12.57 0.005 1 83 . 11 DG H21 H 8.12 0.005 1 84 . 11 DG H8 H 7.20 0.005 1 85 . 12 DC H5 H 4.91 0.005 1 86 . 12 DC H1' H 4.85 0.005 1 87 . 12 DC H2' H 1.41 0.005 1 88 . 12 DC H2'' H 1.83 0.005 1 89 . 12 DC H3' H 4.62 0.005 1 90 . 12 DC H4' H 3.28 0.005 1 91 . 12 DC H41 H 8.16 0.005 1 92 . 12 DC H42 H 6.11 0.005 1 93 . 12 DC H6 H 6.96 0.005 1 94 . 13 DG H1' H 6.18 0.005 1 95 . 13 DG H2' H 2.36 0.005 1 96 . 13 DG H2'' H 2.64 0.005 1 97 . 13 DG H3' H 4.69 0.005 1 98 . 13 DG H4' H 4.20 0.005 1 99 . 13 DG H8 H 7.87 0.005 1 stop_ save_ save_chemical_shift_set_2 _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 5'-D(*CP*GP*CP*TP*TP*CP*TP*CP*TP*TP*TP*GP*G)-3' _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 DC H5 H 5.89 0.005 1 2 . 1 DC H1' H 5.76 0.005 1 3 . 1 DC H2' H 1.70 0.005 1 4 . 1 DC H2'' H 2.33 0.005 1 5 . 1 DC H3' H 4.67 0.005 1 6 . 1 DC H4' H 4.04 0.005 1 7 . 1 DC H41 H 8.35 0.005 1 8 . 1 DC H42 H 7.02 0.005 1 9 . 1 DC H6 H 7.58 0.005 1 10 . 2 DG H1' H 5.96 0.005 1 11 . 2 DG H2' H 2.68 0.005 1 12 . 2 DG H2'' H 2.79 0.005 1 13 . 2 DG H3' H 4.99 0.005 1 14 . 2 DG H4' H 4.38 0.005 1 15 . 2 DG H1 H 13.28 0.005 1 16 . 2 DG H21 H 7.23 0.005 1 17 . 2 DG H8 H 7.92 0.005 1 18 . 3 DC H5 H 5.39 0.005 1 19 . 3 DC H1' H 6.04 0.005 1 20 . 3 DC H2' H 2.06 0.005 1 21 . 3 DC H2'' H 2.61 0.005 1 22 . 3 DC H3' H 4.67 0.005 1 23 . 3 DC H4' H 4.35 0.005 1 24 . 3 DC H41 H 7.96 0.005 1 25 . 3 DC H42 H 6.42 0.005 1 26 . 3 DC H6 H 7.44 0.005 1 27 . 4 DT H71 H 1.52 0.005 1 28 . 4 DT H72 H 1.52 0.005 1 29 . 4 DT H73 H 1.52 0.005 1 30 . 4 DT H1' H 5.85 0.005 1 31 . 4 DT H2' H 1.78 0.005 1 32 . 4 DT H2'' H 2.50 0.005 1 33 . 4 DT H3' H 4.65 0.005 1 34 . 4 DT H4' H 3.45 0.005 1 35 . 4 DT H3 H 14.53 0.005 1 36 . 4 DT H6 H 7.26 0.005 1 37 . 5 DT H71 H 1.57 0.005 1 38 . 5 DT H72 H 1.57 0.005 1 39 . 5 DT H73 H 1.57 0.005 1 40 . 5 DT H1' H 5.76 0.005 1 41 . 5 DT H2' H 1.91 0.005 1 42 . 5 DT H2'' H 2.49 0.005 1 43 . 5 DT H3' H 4.67 0.005 1 44 . 5 DT H4' H 3.40 0.005 1 45 . 5 DT H3 H 14.47 0.005 1 46 . 5 DT H6 H 7.17 0.005 1 47 . 6 DC H5 H 5.53 0.005 1 48 . 6 DC H1' H 6.17 0.005 1 49 . 6 DC H2' H 2.15 0.005 1 50 . 6 DC H2'' H 2.43 0.005 1 51 . 6 DC H3' H 4.88 0.005 1 52 . 6 DC H4' H 3.99 0.005 1 53 . 6 DC H41 H 8.25 0.005 1 54 . 6 DC H42 H 6.69 0.005 1 55 . 6 DC H6 H 7.53 0.005 1 56 . 7 DT H71 H 1.52 0.005 1 57 . 7 DT H72 H 1.52 0.005 1 58 . 7 DT H73 H 1.52 0.005 1 59 . 7 DT H1' H 5.44 0.005 1 60 . 7 DT H2' H 1.91 0.005 1 61 . 7 DT H2'' H 2.37 0.005 1 62 . 7 DT H3' H 4.70 0.005 1 63 . 7 DT H4' H 3.41 0.005 1 64 . 7 DT H3 H 14.41 0.005 1 65 . 7 DT H6 H 7.13 0.005 1 66 . 8 DC H5 H 5.44 0.005 1 67 . 8 DC H1' H 6.10 0.005 1 68 . 8 DC H2' H 2.15 0.005 1 69 . 8 DC H2'' H 2.45 0.005 1 70 . 8 DC H3' H 4.71 0.005 1 71 . 8 DC H4' H 4.06 0.005 1 72 . 8 DC H41 H 7.86 0.005 1 73 . 8 DC H42 H 6.56 0.005 1 74 . 8 DC H6 H 7.52 0.005 1 75 . 9 DT H71 H 1.48 0.005 1 76 . 9 DT H72 H 1.48 0.005 1 77 . 9 DT H73 H 1.48 0.005 1 78 . 9 DT H1' H 5.68 0.005 1 79 . 9 DT H2' H 1.93 0.005 1 80 . 9 DT H2'' H 2.44 0.005 1 81 . 9 DT H3' H 4.68 0.005 1 82 . 9 DT H4' H 3.04 0.005 1 83 . 9 DT H3 H 14.19 0.005 1 84 . 9 DT H6 H 7.16 0.005 1 85 . 10 DT H71 H 1.70 0.005 1 86 . 10 DT H72 H 1.70 0.005 1 87 . 10 DT H73 H 1.70 0.005 1 88 . 10 DT H1' H 5.56 0.005 1 89 . 10 DT H2' H 1.78 0.005 1 90 . 10 DT H2'' H 2.29 0.005 1 91 . 10 DT H3' H 4.62 0.005 1 92 . 10 DT H4' H 3.08 0.005 1 93 . 10 DT H3 H 13.93 0.005 1 94 . 10 DT H6 H 7.26 0.005 1 95 . 11 DT H71 H 1.69 0.005 1 96 . 11 DT H72 H 1.69 0.005 1 97 . 11 DT H73 H 1.69 0.005 1 98 . 11 DT H1' H 5.63 0.005 1 99 . 11 DT H2' H 1.88 0.005 1 100 . 11 DT H2'' H 2.13 0.005 1 101 . 11 DT H3' H 4.86 0.005 1 102 . 11 DT H4' H 3.94 0.005 1 103 . 11 DT H3 H 14.03 0.005 1 104 . 11 DT H6 H 7.20 0.005 1 105 . 12 DG H1' H 5.55 0.005 1 106 . 12 DG H2' H 2.70 0.005 1 107 . 12 DG H2'' H 2.70 0.005 1 108 . 12 DG H3' H 4.97 0.005 1 109 . 12 DG H4' H 4.33 0.005 1 110 . 12 DG H1 H 12.96 0.005 1 111 . 12 DG H21 H 6.81 0.005 1 112 . 12 DG H8 H 7.90 0.005 1 113 . 13 DG H1' H 6.19 0.005 1 114 . 13 DG H2' H 2.39 0.005 1 115 . 13 DG H2'' H 2.54 0.005 1 116 . 13 DG H3' H 4.65 0.005 1 117 . 13 DG H4' H 4.20 0.005 1 118 . 13 DG H8 H 7.85 0.005 1 stop_ save_ save_chemical_shift_set_3 _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 'beta alanine linked polyamide' _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 P11 H5 H 7.33 0.005 1 2 . 1 P11 H31 H 4.12 0.005 1 3 . 1 P11 H32 H 4.12 0.005 1 4 . 1 P11 H33 H 4.12 0.005 1 5 . 1 P11 HN1 H 9.65 0.005 1 6 . 1 P11 H4 H 7.21 0.005 1 7 . 1 P11 H8 H 6.77 0.005 1 8 . 1 P11 H10 H 7.77 0.005 1 9 . 1 P11 H111 H 4.03 0.005 1 10 . 1 P11 H112 H 4.03 0.005 1 11 . 1 P11 H113 H 4.03 0.005 1 12 . 1 P11 HN4 H 8.24 0.005 1 13 . 1 P11 H131 H 2.91 0.005 1 14 . 1 P11 H132 H 2.94 0.005 1 15 . 1 P11 H141 H 3.70 0.005 1 16 . 1 P11 H142 H 4.01 0.005 1 17 . 1 P11 HN6 H 9.87 0.005 1 18 . 1 P11 H19 H 7.62 0.005 1 19 . 1 P11 H171 H 4.12 0.005 1 20 . 1 P11 H172 H 4.12 0.005 1 21 . 1 P11 H173 H 4.12 0.005 1 22 . 1 P11 HN7 H 8.35 0.005 1 23 . 1 P11 H211 H 2.56 0.005 1 24 . 1 P11 H212 H 3.04 0.005 1 25 . 1 P11 H221 H 3.61 0.005 1 26 . 1 P11 H222 H 4.13 0.005 1 27 . 1 P11 H10N H 11.14 0.005 1 28 . 1 P11 H27 H 7.73 0.005 1 29 . 1 P11 H251 H 4.14 0.005 1 30 . 1 P11 H252 H 4.14 0.005 1 31 . 1 P11 H253 H 4.14 0.005 1 32 . 1 P11 H11N H 9.26 0.005 1 33 . 1 P11 H30 H 6.46 0.005 1 34 . 1 P11 H331 H 3.94 0.005 1 35 . 1 P11 H332 H 3.94 0.005 1 36 . 1 P11 H333 H 3.94 0.005 1 37 . 1 P11 H14N H 8.08 0.005 1 38 . 1 P11 H351 H 2.42 0.005 1 39 . 1 P11 H352 H 2.65 0.005 1 40 . 1 P11 H361 H 3.43 0.005 1 41 . 1 P11 H362 H 3.53 0.005 1 42 . 1 P11 H16N H 8.66 0.005 1 43 . 1 P11 H371 H 3.12 0.005 1 44 . 1 P11 H372 H 3.38 0.005 1 45 . 1 P11 H381 H 1.94 0.005 1 46 . 1 P11 H382 H 1.94 0.005 1 47 . 1 P11 H17N H 8.66 0.005 1 48 . 1 P11 H391 H 3.12 0.005 1 49 . 1 P11 H392 H 3.18 0.005 1 50 . 1 P11 H401 H 2.90 0.005 1 51 . 1 P11 H402 H 2.90 0.005 1 52 . 1 P11 H403 H 2.90 0.005 1 53 . 1 P11 H411 H 2.90 0.005 1 54 . 1 P11 H412 H 2.90 0.005 1 55 . 1 P11 H413 H 2.90 0.005 1 stop_ save_