data_4372 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a Quadraplex Forming DNA and Its Intermediate ; _BMRB_accession_number 4372 _BMRB_flat_file_name bmr4372.str _Entry_type new _Submission_date 1999-07-24 _Accession_date 1999-07-29 _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 Marathias Vasilios M . 2 Bolton Philip H . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-19 update BMRB 'update DNA residue label to two-letter code' 2000-06-17 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structures of the potassium-saturated, 2:1, and intermediate, 1:1, forms of a quadruplex DNA. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20221595 _PubMed_ID 10756199 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marathias Vasilios M . 2 Bolton Philip H . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 28 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1969 _Page_last 1977 _Year 2000 _Details . loop_ _Keyword aptamer quadruplex thrombin NMR 'solution state structure' stop_ save_ ################################## # Molecular system description # ################################## save_15mer _Saveframe_category molecular_system _Mol_system_name apt _Abbreviation_common 15mer _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '15mer monomer-1' $apt 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_apt _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common aptamer _Abbreviation_common apt _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence GGTTGGTGTGGTTGG loop_ _Residue_seq_code _Residue_label 1 DG 2 DG 3 DT 4 DT 5 DG 6 DG 7 DT 8 DG 9 DT 10 DG 11 DG 12 DT 13 DT 14 DG 15 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $apt . . . . . . 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 $apt 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $apt 1.4 mM . NaCl 140 mM . KCl 5 mM . tris-d11 20 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-Plus _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY,_NOESY_with_watergate_suppresion,_BASD-TOCSY,_PECOSY,_ROESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY, NOESY with watergate suppresion, BASD-TOCSY, PECOSY, ROESY' _Sample_label . save_ save_NMR_Procedures.__The_one-dimensional_1H_and_31P-NMR_experiments_on_the_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR Procedures. The one-dimensional 1H and 31P-NMR experiments on the' _Sample_label . save_ save_samples_in_2H2O_were_carried_out_on_a_Varian_400_MHz_UnityPlus_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'samples in 2H2O were carried out on a Varian 400 MHz UnityPlus' _Sample_label . save_ save_spectrometer_with_the_samples_at_15C.__The_one-dimensional_proton_spectra_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'spectrometer with the samples at 15C. The one-dimensional proton spectra' _Sample_label . save_ save_were_obtained_with_512_transients,_a_spectral_width_of_6000_Hz_and_a_delay_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'were obtained with 512 transients, a spectral width of 6000 Hz and a delay' _Sample_label . save_ save_time_of_1_s.__31P_experiments_were_obtained_with_5000_transients,_a_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'time of 1 s. 31P experiments were obtained with 5000 transients, a' _Sample_label . save_ save_spectral_width_of_9000_and_a_delay_time_of_1_s._7 _Saveframe_category NMR_applied_experiment _Experiment_name 'spectral width of 9000 and a delay time of 1 s.' _Sample_label . save_ save_BASD_(band_selective_decoupled)-TOCSY_experiments_were_also_conducted_on_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'BASD (band selective decoupled)-TOCSY experiments were also conducted on' _Sample_label . save_ save_the_Varian_400_MHz_Unity_Plus_spectrometer.__BASD-TOCSY_spectra_were_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'the Varian 400 MHz Unity Plus spectrometer. BASD-TOCSY spectra were' _Sample_label . save_ save_acquired_at_15C_using_a_delay_time_of_1.0_s,_a_spectral_width_of_4000_Hz_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'acquired at 15C using a delay time of 1.0 s, a spectral width of 4000 Hz' _Sample_label . save_ save_in_the_proton_dimension,_1500_Hz_in_the_phosphorus_dimension,_120_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'in the proton dimension, 1500 Hz in the phosphorus dimension, 120' _Sample_label . save_ save_increments_of_t1,_196_transients_for_each_increment,_and_a_mixing_time_of_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'increments of t1, 196 transients for each increment, and a mixing time of' _Sample_label . save_ save_70_ms_as_previously_described.__The_data_was_transformed_into_a_2048_x_13 _Saveframe_category NMR_applied_experiment _Experiment_name '70 ms as previously described. The data was transformed into a 2048 x' _Sample_label . save_ save_2048_real_point_matrix._14 _Saveframe_category NMR_applied_experiment _Experiment_name '2048 real point matrix.' _Sample_label . save_ save_One-dimensional_NMR_experiments_with_watergate_suppression_were_carried_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'One-dimensional NMR experiments with watergate suppression were carried' _Sample_label . save_ save_out_on_a_Varian_Inova_500_MHz_spectrometer.__16000_complex_points_were_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'out on a Varian Inova 500 MHz spectrometer. 16000 complex points were' _Sample_label . save_ save_collected_with_2048_transients_with_the_samples_at_5C.__A_spectral_width_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'collected with 2048 transients with the samples at 5C. A spectral width' _Sample_label . save_ save_of_20000_Hz_and_a_delay_time_of_1_second_were_used._18 _Saveframe_category NMR_applied_experiment _Experiment_name 'of 20000 Hz and a delay time of 1 second were used.' _Sample_label . save_ save_ROESY,_NOESY,_NOESY_with_watergate_suppression,_and_PECOSY_experiments_19 _Saveframe_category NMR_applied_experiment _Experiment_name 'ROESY, NOESY, NOESY with watergate suppression, and PECOSY experiments' _Sample_label . save_ save_were_conducted_using_the_Varian_Inova_500_MHz_spectrometer.__ROESY_spectra_20 _Saveframe_category NMR_applied_experiment _Experiment_name 'were conducted using the Varian Inova 500 MHz spectrometer. ROESY spectra' _Sample_label . save_ save_were_carried_out_with_the_samples_at_15C_using_a_delay_time_of_1.0_second,_21 _Saveframe_category NMR_applied_experiment _Experiment_name 'were carried out with the samples at 15C using a delay time of 1.0 second,' _Sample_label . save_ save_a_mixing_time_of_55_ms,_a_spectral_width_of_5000_Hz_in_both_dimensions,_22 _Saveframe_category NMR_applied_experiment _Experiment_name 'a mixing time of 55 ms, a spectral width of 5000 Hz in both dimensions,' _Sample_label . save_ save_128_transients_for_each_of_the_250_increments_of_t1_and_1024_complex_23 _Saveframe_category NMR_applied_experiment _Experiment_name '128 transients for each of the 250 increments of t1 and 1024 complex' _Sample_label . save_ save_points_in_t2.__The_data_was_zero_filled_to_produce_a_2048_x_2048_real_24 _Saveframe_category NMR_applied_experiment _Experiment_name 'points in t2. The data was zero filled to produce a 2048 x 2048 real' _Sample_label . save_ save_points._25 _Saveframe_category NMR_applied_experiment _Experiment_name points. _Sample_label . save_ save_NOESY_experiments_were_carried_out_with_the_samples_at_15C_with_a_mixing_26 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY experiments were carried out with the samples at 15C with a mixing' _Sample_label . save_ save_time_of_250_or_100_ms,_a_delay_time_of_1_s,_a_spectral_width_of_5000_Hz_in_27 _Saveframe_category NMR_applied_experiment _Experiment_name 'time of 250 or 100 ms, a delay time of 1 s, a spectral width of 5000 Hz in' _Sample_label . save_ save_both_dimensions,_4096_complex_points_in_t2_and_128_transients_for_each_of_28 _Saveframe_category NMR_applied_experiment _Experiment_name 'both dimensions, 4096 complex points in t2 and 128 transients for each of' _Sample_label . save_ save_300_increments_of_t1.__The_data_was_zero_filled_to_4096_x_4096_real_29 _Saveframe_category NMR_applied_experiment _Experiment_name '300 increments of t1. The data was zero filled to 4096 x 4096 real' _Sample_label . save_ save_Watergate_NOESY_spectra_were_carried_out_with_the_samples_at_5C,_a_delay_30 _Saveframe_category NMR_applied_experiment _Experiment_name 'Watergate NOESY spectra were carried out with the samples at 5C, a delay' _Sample_label . save_ save_time_of_1.0_s,_a_mixing_time_of_250_ms,_a_spectral_width_of_12000_Hz_in_31 _Saveframe_category NMR_applied_experiment _Experiment_name 'time of 1.0 s, a mixing time of 250 ms, a spectral width of 12000 Hz in' _Sample_label . save_ save_both_dimensions,_and_128_transients_for_each_of_400_increments_of_t1.__The_32 _Saveframe_category NMR_applied_experiment _Experiment_name 'both dimensions, and 128 transients for each of 400 increments of t1. The' _Sample_label . save_ save_data_was_zero_filled_to_4096_x_4096_real_points._33 _Saveframe_category NMR_applied_experiment _Experiment_name 'data was zero filled to 4096 x 4096 real points.' _Sample_label . save_ save_PE-COSY_experiments_were_carried_out_with_the_samples_at_15C_with_31P_34 _Saveframe_category NMR_applied_experiment _Experiment_name 'PE-COSY experiments were carried out with the samples at 15C with 31P' _Sample_label . save_ save_decoupling_during_the_evolution_period,_a_delay_time_of_1_s,_a_spectral_35 _Saveframe_category NMR_applied_experiment _Experiment_name 'decoupling during the evolution period, a delay time of 1 s, a spectral' _Sample_label . save_ save_width_of_7500_Hz_in_both_dimensions,_2048_complex_points_in_t2,_128_36 _Saveframe_category NMR_applied_experiment _Experiment_name 'width of 7500 Hz in both dimensions, 2048 complex points in t2, 128' _Sample_label . save_ save_transients_were_averaged_for_each_of_300_increments_of_t1.__The_data_was_37 _Saveframe_category NMR_applied_experiment _Experiment_name 'transients were averaged for each of 300 increments of t1. The data was' _Sample_label . save_ save_zero_filled_to_2048_x_2048_real_points._38 _Saveframe_category NMR_applied_experiment _Experiment_name 'zero filled to 2048 x 2048 real points.' _Sample_label . save_ save_All_the_NMR_data_were_processed_using_Gaussian_weighting_functions_in_both_39 _Saveframe_category NMR_applied_experiment _Experiment_name 'All the NMR data were processed using Gaussian weighting functions in both' _Sample_label . save_ save_dimensions_using_Varian_VNMR_6.1_software_package._40 _Saveframe_category NMR_applied_experiment _Experiment_name 'dimensions using Varian VNMR 6.1 software package.' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY, NOESY with watergate suppresion, BASD-TOCSY, PECOSY, ROESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR Procedures. The one-dimensional 1H and 31P-NMR experiments on the' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'samples in 2H2O were carried out on a Varian 400 MHz UnityPlus' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'spectrometer with the samples at 15C. The one-dimensional proton spectra' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'were obtained with 512 transients, a spectral width of 6000 Hz and a delay' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'time of 1 s. 31P experiments were obtained with 5000 transients, a' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'spectral width of 9000 and a delay time of 1 s.' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'BASD (band selective decoupled)-TOCSY experiments were also conducted on' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'the Varian 400 MHz Unity Plus spectrometer. BASD-TOCSY spectra were' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'acquired at 15C using a delay time of 1.0 s, a spectral width of 4000 Hz' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'in the proton dimension, 1500 Hz in the phosphorus dimension, 120' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'increments of t1, 196 transients for each increment, and a mixing time of' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '70 ms as previously described. The data was transformed into a 2048 x' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2048 real point matrix.' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'One-dimensional NMR experiments with watergate suppression were carried' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'out on a Varian Inova 500 MHz spectrometer. 16000 complex points were' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name 'collected with 2048 transients with the samples at 5C. A spectral width' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'of 20000 Hz and a delay time of 1 second were used.' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_19 _Saveframe_category NMR_applied_experiment _Experiment_name 'ROESY, NOESY, NOESY with watergate suppression, and PECOSY experiments' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_20 _Saveframe_category NMR_applied_experiment _Experiment_name 'were conducted using the Varian Inova 500 MHz spectrometer. ROESY spectra' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_21 _Saveframe_category NMR_applied_experiment _Experiment_name 'were carried out with the samples at 15C using a delay time of 1.0 second,' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_22 _Saveframe_category NMR_applied_experiment _Experiment_name 'a mixing time of 55 ms, a spectral width of 5000 Hz in both dimensions,' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_23 _Saveframe_category NMR_applied_experiment _Experiment_name '128 transients for each of the 250 increments of t1 and 1024 complex' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_24 _Saveframe_category NMR_applied_experiment _Experiment_name 'points in t2. The data was zero filled to produce a 2048 x 2048 real' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_25 _Saveframe_category NMR_applied_experiment _Experiment_name points. _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_26 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY experiments were carried out with the samples at 15C with a mixing' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_27 _Saveframe_category NMR_applied_experiment _Experiment_name 'time of 250 or 100 ms, a delay time of 1 s, a spectral width of 5000 Hz in' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_28 _Saveframe_category NMR_applied_experiment _Experiment_name 'both dimensions, 4096 complex points in t2 and 128 transients for each of' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_29 _Saveframe_category NMR_applied_experiment _Experiment_name '300 increments of t1. The data was zero filled to 4096 x 4096 real' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_30 _Saveframe_category NMR_applied_experiment _Experiment_name points. _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_31 _Saveframe_category NMR_applied_experiment _Experiment_name 'Watergate NOESY spectra were carried out with the samples at 5C, a delay' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_32 _Saveframe_category NMR_applied_experiment _Experiment_name 'time of 1.0 s, a mixing time of 250 ms, a spectral width of 12000 Hz in' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_33 _Saveframe_category NMR_applied_experiment _Experiment_name 'both dimensions, and 128 transients for each of 400 increments of t1. The' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_34 _Saveframe_category NMR_applied_experiment _Experiment_name 'data was zero filled to 4096 x 4096 real points.' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_35 _Saveframe_category NMR_applied_experiment _Experiment_name 'PE-COSY experiments were carried out with the samples at 15C with 31P' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_36 _Saveframe_category NMR_applied_experiment _Experiment_name 'decoupling during the evolution period, a delay time of 1 s, a spectral' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_37 _Saveframe_category NMR_applied_experiment _Experiment_name 'width of 7500 Hz in both dimensions, 2048 complex points in t2, 128' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_38 _Saveframe_category NMR_applied_experiment _Experiment_name 'transients were averaged for each of 300 increments of t1. The data was' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_39 _Saveframe_category NMR_applied_experiment _Experiment_name 'zero filled to 2048 x 2048 real points.' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_40 _Saveframe_category NMR_applied_experiment _Experiment_name 'All the NMR data were processed using Gaussian weighting functions in both' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_41 _Saveframe_category NMR_applied_experiment _Experiment_name 'dimensions using Varian VNMR 6.1 software package.' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond-1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 n/a temperature 288 0.2 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 . H 1 . ppm . internal direct . internal parallel_to_Bo 10 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_15mer_chem_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample1 stop_ _Sample_conditions_label $cond-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name '15mer monomer-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 DG H8 H 7.42 . . 2 . 1 DG H1' H 6.08 . . 3 . 1 DG H2' H 2.96 . . 4 . 1 DG H2'' H 2.96 . . 5 . 1 DG H3' H 4.99 . . 6 . 1 DG H5' H 4.03 . . 7 . 1 DG H5'' H 4.12 . . 8 . 2 DG H8 H 8.2 . . 9 . 2 DG H1' H 6.03 . . 10 . 2 DG H2' H 3.04 . . 11 . 2 DG H2'' H 2.34 . . 12 . 2 DG H3' H 5.15 . . 13 . 2 DG H5' H 4.23 . . 14 . 2 DG H5'' H 4.23 . . 15 . 3 DT H6 H 7.9 . . 16 . 3 DT H1' H 6.19 . . 17 . 3 DT H2' H 2.22 . . 18 . 3 DT H2'' H 2.56 . . 19 . 3 DT H3' H 4.91 . . 20 . 3 DT H5' H 4.24 . . 21 . 3 DT H5'' H 4.32 . . 22 . 3 DT H71 H 1.98 . . 23 . 3 DT H72 H 1.98 . . 24 . 3 DT H73 H 1.98 . . 25 . 4 DT H6 H 7.18 . . 26 . 4 DT H1' H 6.07 . . 27 . 4 DT H2' H 2.06 . . 28 . 4 DT H2'' H 2.66 . . 29 . 4 DT H3' H 4.88 . . 30 . 4 DT H5' H 3.92 . . 31 . 4 DT H5'' H 0.98 . . 32 . 5 DG H8 H 7.43 . . 33 . 5 DG H1' H 6.04 . . 34 . 5 DG H2' H 3.38 . . 35 . 5 DG H2'' H 2.91 . . 36 . 5 DG H3' H 4.87 . . 37 . 5 DG H5' H 4.23 . . 38 . 5 DG H5'' H 4.28 . . 39 . 6 DG H8 H 7.7 . . 40 . 6 DG H1' H 5.95 . . 41 . 6 DG H2' H 2.79 . . 42 . 6 DG H2'' H 2.61 . . 43 . 6 DG H3' H 5.12 . . 44 . 6 DG H5' H 4.23 . . 45 . 6 DG H5'' H 4.23 . . 46 . 7 DT H6 H 7.93 . . 47 . 7 DT H1' H 6.49 . . 48 . 7 DT H2' H 2.51 . . 49 . 7 DT H2'' H 2.61 . . 50 . 7 DT H3' H 4.86 . . 51 . 7 DT H5' H 4.24 . . 52 . 7 DT H5'' H 4.28 . . 53 . 7 DT H71 H 1.98 . . 54 . 7 DT H72 H 1.98 . . 55 . 7 DT H73 H 1.98 . . 56 . 8 DG H8 H 7.47 . . 57 . 8 DG H1' H 5.77 . . 58 . 8 DG H2' H 1.98 . . 59 . 8 DG H2'' H 2.32 . . 60 . 8 DG H3' H 4.77 . . 61 . 8 DG H5' H 4.01 . . 62 . 8 DG H5'' H 4.10 . . 63 . 9 DT H6 H 7.26 . . 64 . 9 DT H1' H 5.82 . . 65 . 9 DT H2' H 1.96 . . 66 . 9 DT H2'' H 2.41 . . 67 . 9 DT H3' H 4.62 . . 68 . 9 DT H5' H 3.01 . . 69 . 9 DT H5'' H 3.55 . . 70 . 9 DT H71 H 1.79 . . 71 . 9 DT H72 H 1.79 . . 72 . 9 DT H73 H 1.79 . . 73 . 10 DG H8 H 7.45 . . 74 . 10 DG H1' H 6.06 . . 75 . 10 DG H2' H 3.72 . . 76 . 10 DG H2'' H 2.93 . . 77 . 10 DG H3' H 4.92 . . 78 . 10 DG H5' H 4.14 . . 79 . 10 DG H5'' H 4.14 . . 80 . 11 DG H8 H 8.23 . . 81 . 11 DG H1' H 6.02 . . 82 . 11 DG H2' H 2.98 . . 83 . 11 DG H2'' H 2.33 . . 84 . 11 DG H3' H 5.14 . . 85 . 11 DG H5' H 4.22 . . 86 . 11 DG H5'' H 4.22 . . 87 . 12 DT H6 H 7.9 . . 88 . 12 DT H1' H 6.19 . . 89 . 12 DT H2' H 2.2 . . 90 . 12 DT H2'' H 2.58 . . 91 . 12 DT H3' H 4.91 . . 92 . 12 DT H5' H 4.24 . . 93 . 12 DT H5'' H 4.32 . . 94 . 12 DT H71 H 1.98 . . 95 . 12 DT H72 H 1.98 . . 96 . 12 DT H73 H 1.98 . . 97 . 13 DT H6 H 7.25 . . 98 . 13 DT H1' H 6.11 . . 99 . 13 DT H2' H 2.08 . . 100 . 13 DT H2'' H 2.72 . . 101 . 13 DT H3' H 4.9 . . 102 . 13 DT H5' H 3.92 . . 103 . 13 DT H5'' H 3.92 . . 104 . 14 DG H8 H 7.48 . . 105 . 14 DG H1' H 6.08 . . 106 . 14 DG H2' H 3.51 . . 107 . 14 DG H2'' H 2.96 . . 108 . 14 DG H3' H 4.92 . . 109 . 14 DG H5' H 4.30 . . 110 . 14 DG H5'' H 4.37 . . 111 . 15 DG H8 H 8.09 . . 112 . 15 DG H1' H 6.16 . . 113 . 15 DG H2' H 2.69 . . 114 . 15 DG H2'' H 2.44 . . 115 . 15 DG H3' H 4.8 . . 116 . 15 DG H5' H 4.12 . . 117 . 15 DG H5'' H 4.18 . . stop_ save_