data_51616 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51616 _Entry.Title ; Androgen receptor (AR) polyQ derived peptide L4Q16 pH 2.8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-06 _Entry.Accession_date 2022-09-06 _Entry.Last_release_date 2022-09-06 _Entry.Original_release_date 2022-09-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Albert Escobedo . . . 0000-0001-7295-5111 51616 2 Jonathan Piccirillo . . . 0000-0001-9131-7270 51616 3 Juan Aranda . . . 0000-0001-9385-4651 51616 4 Tammo Diercks . . . 0000-0002-5200-0905 51616 5 Borja Mateos . . . 0000-0002-0310-4943 51616 6 Carla Garcia-Cabau . . . 0000-0003-0533-0642 51616 7 Macarena Sanchez-Navarro . . . 0000-0002-0159-2381 51616 8 Busra Topal . . . 0000-0003-4982-4134 51616 9 Mateusz Biesaga . . . 0000-0001-6443-1270 51616 10 Lasse Staby . . . 0000-0002-5588-5163 51616 11 Birthe Kragelund . . . 0000-0002-7454-1761 51616 12 Jesus Garcia . . . 0000-0003-2961-9790 51616 13 Oscar Millet . . . 0000-0001-8748-4105 51616 14 Modesto Orozco . . . 0000-0002-8608-3278 51616 15 Murray Coles . . . 0000-0001-6716-6150 51616 16 Ramon Crehuet . . . 0000-0002-6687-382X 51616 17 Xavier Salvatella . . . 0000-0002-8371-4185 51616 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51616 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 73 51616 '15N chemical shifts' 41 51616 '1H chemical shifts' 41 51616 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-12-02 2022-09-06 update BMRB 'update entry citation' 51616 1 . . 2022-11-04 2022-09-06 original author 'original release' 51616 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51616 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36400768 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A glutamine-based single alpha-helix scaffold to target globular proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 7073 _Citation.Page_last 7073 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Albert Escobedo . . . . 51616 1 2 Jonathan Piccirillo . G. . . 51616 1 3 Juan Aranda . . . . 51616 1 4 Tammo Diercks . . . . 51616 1 5 Borja Mateos . . . . 51616 1 6 Carla Garcia-Cabau . . . . 51616 1 7 Macarena Sanchez-Navarro . . . . 51616 1 8 Busra Topal . . . . 51616 1 9 Mateusz Biesaga . . . . 51616 1 10 Lasse Staby . . . . 51616 1 11 Birthe Kragelund . B. . . 51616 1 12 Jesus Garcia . . . . 51616 1 13 Oscar Millet . . . . 51616 1 14 Modesto Orozco . . . . 51616 1 15 Murray Coles . . . . 51616 1 16 Ramon Crehuet . . . . 51616 1 17 Xavier Salvatella . . . . 51616 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SAH, scaffold, peptide, target, PPIs' 51616 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51616 _Assembly.ID 1 _Assembly.Name L4Q16 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 L4Q16 1 $entity_1 . . yes native no no . . . 51616 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51616 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KKPGASLLLLQQQQQQQQQQ QQQQQQKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'First residue should be numbered 49' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P10275 . AR . . . . . . . . . . . . . . 51616 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 49 LYS . 51616 1 2 50 LYS . 51616 1 3 51 PRO . 51616 1 4 52 GLY . 51616 1 5 53 ALA . 51616 1 6 54 SER . 51616 1 7 55 LEU . 51616 1 8 56 LEU . 51616 1 9 57 LEU . 51616 1 10 58 LEU . 51616 1 11 59 GLN . 51616 1 12 60 GLN . 51616 1 13 61 GLN . 51616 1 14 62 GLN . 51616 1 15 63 GLN . 51616 1 16 64 GLN . 51616 1 17 65 GLN . 51616 1 18 66 GLN . 51616 1 19 67 GLN . 51616 1 20 68 GLN . 51616 1 21 69 GLN . 51616 1 22 70 GLN . 51616 1 23 71 GLN . 51616 1 24 72 GLN . 51616 1 25 73 GLN . 51616 1 26 74 GLN . 51616 1 27 75 LYS . 51616 1 28 76 LYS . 51616 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 51616 1 . LYS 2 2 51616 1 . PRO 3 3 51616 1 . GLY 4 4 51616 1 . ALA 5 5 51616 1 . SER 6 6 51616 1 . LEU 7 7 51616 1 . LEU 8 8 51616 1 . LEU 9 9 51616 1 . LEU 10 10 51616 1 . GLN 11 11 51616 1 . GLN 12 12 51616 1 . GLN 13 13 51616 1 . GLN 14 14 51616 1 . GLN 15 15 51616 1 . GLN 16 16 51616 1 . GLN 17 17 51616 1 . GLN 18 18 51616 1 . GLN 19 19 51616 1 . GLN 20 20 51616 1 . GLN 21 21 51616 1 . GLN 22 22 51616 1 . GLN 23 23 51616 1 . GLN 24 24 51616 1 . GLN 25 25 51616 1 . GLN 26 26 51616 1 . LYS 27 27 51616 1 . LYS 28 28 51616 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51616 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51616 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51616 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pDEST17 . . . 51616 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51616 _Sample.ID 1 _Sample.Name L4Q16_pH28 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 L4Q16 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 51616 1 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 51616 1 3 'phosphoric acid' 'natural abundance' . . . . . . 20 . . mM . . . . 51616 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51616 _Sample_condition_list.ID 1 _Sample_condition_list.Name NMR_acidic_pH _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 90 . mM 51616 1 pH 2.8 . pH 51616 1 pressure 1 . atm 51616 1 temperature 278 . K 51616 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51616 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51616 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51616 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51616 2 processing . 51616 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51616 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51616 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51616 _Software.ID 4 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51616 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51616 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name B800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51616 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name B600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51616 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51616 1 2 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51616 1 3 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51616 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51616 1 5 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51616 1 6 '2D CON' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51616 1 7 '2D CACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51616 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51616 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CS_ref _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.0 internal direct 1.0 . . . . . 51616 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 51616 1 N 15 DSS nitrogen . . . . ppm 0.0 internal direct 1.0 . . . . . 51616 1 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_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51616 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Q1E_pH28 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCO' . . . 51616 1 2 '3D HN(CA)CO' . . . 51616 1 3 '3D HN(CO)CA' . . . 51616 1 4 '3D HNCA' . . . 51616 1 5 '3D HN(CO)CACB' . . . 51616 1 6 '2D CON' . . . 51616 1 7 '2D CACO' . . . 51616 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51616 1 2 $software_2 . . 51616 1 3 $software_3 . . 51616 1 4 $software_4 . . 51616 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 PRO C C 13 177.398 0.000 . 1 . . . . . 51 PRO C . 51616 1 2 . 1 . 1 3 3 PRO CA C 13 63.363 0.000 . 1 . . . . . 51 PRO CA . 51616 1 3 . 1 . 1 4 4 GLY H H 1 8.604 0.000 . 1 . . . . . 52 GLY H . 51616 1 4 . 1 . 1 4 4 GLY C C 13 174.005 0.000 . 1 . . . . . 52 GLY C . 51616 1 5 . 1 . 1 4 4 GLY CA C 13 45.039 0.000 . 1 . . . . . 52 GLY CA . 51616 1 6 . 1 . 1 4 4 GLY N N 15 121.632 0.003 . 1 . . . . . 52 GLY N . 51616 1 7 . 1 . 1 5 5 ALA H H 1 8.338 0.000 . 1 . . . . . 53 ALA H . 51616 1 8 . 1 . 1 5 5 ALA C C 13 178.455 0.000 . 1 . . . . . 53 ALA C . 51616 1 9 . 1 . 1 5 5 ALA CA C 13 53.049 0.000 . 1 . . . . . 53 ALA CA . 51616 1 10 . 1 . 1 5 5 ALA CB C 13 19.180 0.000 . 1 . . . . . 53 ALA CB . 51616 1 11 . 1 . 1 5 5 ALA N N 15 123.877 0.005 . 1 . . . . . 53 ALA N . 51616 1 12 . 1 . 1 6 6 SER H H 1 8.474 0.001 . 1 . . . . . 54 SER H . 51616 1 13 . 1 . 1 6 6 SER C C 13 175.262 0.000 . 1 . . . . . 54 SER C . 51616 1 14 . 1 . 1 6 6 SER CA C 13 58.902 0.000 . 1 . . . . . 54 SER CA . 51616 1 15 . 1 . 1 6 6 SER N N 15 115.264 0.003 . 1 . . . . . 54 SER N . 51616 1 16 . 1 . 1 7 7 LEU H H 1 8.348 0.000 . 1 . . . . . 55 LEU H . 51616 1 17 . 1 . 1 7 7 LEU C C 13 178.278 0.000 . 1 . . . . . 55 LEU C . 51616 1 18 . 1 . 1 7 7 LEU CA C 13 56.521 0.000 . 1 . . . . . 55 LEU CA . 51616 1 19 . 1 . 1 7 7 LEU CB C 13 41.826 0.000 . 1 . . . . . 55 LEU CB . 51616 1 20 . 1 . 1 7 7 LEU N N 15 124.715 0.004 . 1 . . . . . 55 LEU N . 51616 1 21 . 1 . 1 8 8 LEU H H 1 8.082 0.002 . 1 . . . . . 56 LEU H . 51616 1 22 . 1 . 1 8 8 LEU C C 13 178.398 0.000 . 1 . . . . . 56 LEU C . 51616 1 23 . 1 . 1 8 8 LEU CA C 13 56.524 0.000 . 1 . . . . . 56 LEU CA . 51616 1 24 . 1 . 1 8 8 LEU CB C 13 41.844 0.000 . 1 . . . . . 56 LEU CB . 51616 1 25 . 1 . 1 8 8 LEU N N 15 121.045 0.006 . 1 . . . . . 56 LEU N . 51616 1 26 . 1 . 1 9 9 LEU H H 1 7.967 0.001 . 1 . . . . . 57 LEU H . 51616 1 27 . 1 . 1 9 9 LEU C C 13 178.636 0.000 . 1 . . . . . 57 LEU C . 51616 1 28 . 1 . 1 9 9 LEU CA C 13 56.633 0.000 . 1 . . . . . 57 LEU CA . 51616 1 29 . 1 . 1 9 9 LEU CB C 13 41.844 0.000 . 1 . . . . . 57 LEU CB . 51616 1 30 . 1 . 1 9 9 LEU N N 15 121.364 0.008 . 1 . . . . . 57 LEU N . 51616 1 31 . 1 . 1 10 10 LEU H H 1 8.070 0.001 . 1 . . . . . 58 LEU H . 51616 1 32 . 1 . 1 10 10 LEU C C 13 178.937 0.000 . 1 . . . . . 58 LEU C . 51616 1 33 . 1 . 1 10 10 LEU CA C 13 56.898 0.000 . 1 . . . . . 58 LEU CA . 51616 1 34 . 1 . 1 10 10 LEU CB C 13 41.844 0.000 . 1 . . . . . 58 LEU CB . 51616 1 35 . 1 . 1 10 10 LEU N N 15 121.168 0.009 . 1 . . . . . 58 LEU N . 51616 1 36 . 1 . 1 11 11 GLN H H 1 8.309 0.001 . 1 . . . . . 59 GLN H . 51616 1 37 . 1 . 1 11 11 GLN HE21 H 1 7.609 0.000 . 1 . . . . . 59 GLN HE21 . 51616 1 38 . 1 . 1 11 11 GLN C C 13 177.967 0.000 . 1 . . . . . 59 GLN C . 51616 1 39 . 1 . 1 11 11 GLN CA C 13 57.871 0.000 . 1 . . . . . 59 GLN CA . 51616 1 40 . 1 . 1 11 11 GLN CB C 13 28.800 0.000 . 1 . . . . . 59 GLN CB . 51616 1 41 . 1 . 1 11 11 GLN N N 15 119.641 0.009 . 1 . . . . . 59 GLN N . 51616 1 42 . 1 . 1 11 11 GLN NE2 N 15 111.852 0.000 . 1 . . . . . 59 GLN NE2 . 51616 1 43 . 1 . 1 12 12 GLN H H 1 8.353 0.000 . 1 . . . . . 60 GLN H . 51616 1 44 . 1 . 1 12 12 GLN HE21 H 1 7.614 0.000 . 1 . . . . . 60 GLN HE21 . 51616 1 45 . 1 . 1 12 12 GLN C C 13 177.934 0.000 . 1 . . . . . 60 GLN C . 51616 1 46 . 1 . 1 12 12 GLN CA C 13 57.888 0.000 . 1 . . . . . 60 GLN CA . 51616 1 47 . 1 . 1 12 12 GLN CB C 13 28.794 0.000 . 1 . . . . . 60 GLN CB . 51616 1 48 . 1 . 1 12 12 GLN N N 15 120.455 0.000 . 1 . . . . . 60 GLN N . 51616 1 49 . 1 . 1 12 12 GLN NE2 N 15 111.896 0.000 . 1 . . . . . 60 GLN NE2 . 51616 1 50 . 1 . 1 13 13 GLN H H 1 8.451 0.002 . 1 . . . . . 61 GLN H . 51616 1 51 . 1 . 1 13 13 GLN HE21 H 1 7.618 0.000 . 1 . . . . . 61 GLN HE21 . 51616 1 52 . 1 . 1 13 13 GLN C C 13 177.885 0.000 . 1 . . . . . 61 GLN C . 51616 1 53 . 1 . 1 13 13 GLN CA C 13 57.796 0.000 . 1 . . . . . 61 GLN CA . 51616 1 54 . 1 . 1 13 13 GLN CB C 13 28.770 0.000 . 1 . . . . . 61 GLN CB . 51616 1 55 . 1 . 1 13 13 GLN N N 15 120.461 0.002 . 1 . . . . . 61 GLN N . 51616 1 56 . 1 . 1 13 13 GLN NE2 N 15 112.045 0.000 . 1 . . . . . 61 GLN NE2 . 51616 1 57 . 1 . 1 14 14 GLN H H 1 8.409 0.001 . 1 . . . . . 62 GLN H . 51616 1 58 . 1 . 1 14 14 GLN HE21 H 1 7.616 0.000 . 1 . . . . . 62 GLN HE21 . 51616 1 59 . 1 . 1 14 14 GLN C C 13 177.690 0.000 . 1 . . . . . 62 GLN C . 51616 1 60 . 1 . 1 14 14 GLN CA C 13 57.644 0.000 . 1 . . . . . 62 GLN CA . 51616 1 61 . 1 . 1 14 14 GLN CB C 13 28.782 0.000 . 1 . . . . . 62 GLN CB . 51616 1 62 . 1 . 1 14 14 GLN N N 15 120.416 0.003 . 1 . . . . . 62 GLN N . 51616 1 63 . 1 . 1 14 14 GLN NE2 N 15 112.176 0.000 . 1 . . . . . 62 GLN NE2 . 51616 1 64 . 1 . 1 15 15 GLN H H 1 8.339 0.000 . 1 . . . . . 63 GLN H . 51616 1 65 . 1 . 1 15 15 GLN HE21 H 1 7.618 0.000 . 1 . . . . . 63 GLN HE21 . 51616 1 66 . 1 . 1 15 15 GLN C C 13 177.535 0.000 . 1 . . . . . 63 GLN C . 51616 1 67 . 1 . 1 15 15 GLN CA C 13 57.523 0.000 . 1 . . . . . 63 GLN CA . 51616 1 68 . 1 . 1 15 15 GLN CB C 13 28.776 0.000 . 1 . . . . . 63 GLN CB . 51616 1 69 . 1 . 1 15 15 GLN N N 15 120.462 0.000 . 1 . . . . . 63 GLN N . 51616 1 70 . 1 . 1 15 15 GLN NE2 N 15 112.365 0.000 . 1 . . . . . 63 GLN NE2 . 51616 1 71 . 1 . 1 16 16 GLN H H 1 8.344 0.000 . 1 . . . . . 64 GLN H . 51616 1 72 . 1 . 1 16 16 GLN HE21 H 1 7.619 0.000 . 1 . . . . . 64 GLN HE21 . 51616 1 73 . 1 . 1 16 16 GLN C C 13 177.433 0.000 . 1 . . . . . 64 GLN C . 51616 1 74 . 1 . 1 16 16 GLN CA C 13 57.482 0.000 . 1 . . . . . 64 GLN CA . 51616 1 75 . 1 . 1 16 16 GLN CB C 13 28.794 0.000 . 1 . . . . . 64 GLN CB . 51616 1 76 . 1 . 1 16 16 GLN N N 15 120.470 0.003 . 1 . . . . . 64 GLN N . 51616 1 77 . 1 . 1 16 16 GLN NE2 N 15 112.400 0.000 . 1 . . . . . 64 GLN NE2 . 51616 1 78 . 1 . 1 17 17 GLN H H 1 8.352 0.000 . 1 . . . . . 65 GLN H . 51616 1 79 . 1 . 1 17 17 GLN HE21 H 1 7.620 0.000 . 1 . . . . . 65 GLN HE21 . 51616 1 80 . 1 . 1 17 17 GLN C C 13 177.375 0.000 . 1 . . . . . 65 GLN C . 51616 1 81 . 1 . 1 17 17 GLN CA C 13 57.423 0.000 . 1 . . . . . 65 GLN CA . 51616 1 82 . 1 . 1 17 17 GLN CB C 13 28.788 0.000 . 1 . . . . . 65 GLN CB . 51616 1 83 . 1 . 1 17 17 GLN N N 15 120.484 0.000 . 1 . . . . . 65 GLN N . 51616 1 84 . 1 . 1 17 17 GLN NE2 N 15 112.435 0.000 . 1 . . . . . 65 GLN NE2 . 51616 1 85 . 1 . 1 18 18 GLN H H 1 8.360 0.000 . 1 . . . . . 66 GLN H . 51616 1 86 . 1 . 1 18 18 GLN HE21 H 1 7.620 0.000 . 1 . . . . . 66 GLN HE21 . 51616 1 87 . 1 . 1 18 18 GLN C C 13 177.315 0.000 . 1 . . . . . 66 GLN C . 51616 1 88 . 1 . 1 18 18 GLN CA C 13 57.319 0.000 . 1 . . . . . 66 GLN CA . 51616 1 89 . 1 . 1 18 18 GLN CB C 13 28.819 0.000 . 1 . . . . . 66 GLN CB . 51616 1 90 . 1 . 1 18 18 GLN N N 15 120.500 0.000 . 1 . . . . . 66 GLN N . 51616 1 91 . 1 . 1 18 18 GLN NE2 N 15 112.465 0.000 . 1 . . . . . 66 GLN NE2 . 51616 1 92 . 1 . 1 19 19 GLN H H 1 8.365 0.000 . 1 . . . . . 67 GLN H . 51616 1 93 . 1 . 1 19 19 GLN HE21 H 1 7.622 0.000 . 1 . . . . . 67 GLN HE21 . 51616 1 94 . 1 . 1 19 19 GLN C C 13 177.252 0.000 . 1 . . . . . 67 GLN C . 51616 1 95 . 1 . 1 19 19 GLN CA C 13 57.223 0.000 . 1 . . . . . 67 GLN CA . 51616 1 96 . 1 . 1 19 19 GLN CB C 13 28.855 0.000 . 1 . . . . . 67 GLN CB . 51616 1 97 . 1 . 1 19 19 GLN N N 15 120.516 0.001 . 1 . . . . . 67 GLN N . 51616 1 98 . 1 . 1 19 19 GLN NE2 N 15 112.513 0.000 . 1 . . . . . 67 GLN NE2 . 51616 1 99 . 1 . 1 20 20 GLN H H 1 8.373 0.001 . 1 . . . . . 68 GLN H . 51616 1 100 . 1 . 1 20 20 GLN HE21 H 1 7.624 0.000 . 1 . . . . . 68 GLN HE21 . 51616 1 101 . 1 . 1 20 20 GLN C C 13 177.190 0.000 . 1 . . . . . 68 GLN C . 51616 1 102 . 1 . 1 20 20 GLN CA C 13 57.104 0.000 . 1 . . . . . 68 GLN CA . 51616 1 103 . 1 . 1 20 20 GLN CB C 13 28.909 0.000 . 1 . . . . . 68 GLN CB . 51616 1 104 . 1 . 1 20 20 GLN N N 15 120.539 0.001 . 1 . . . . . 68 GLN N . 51616 1 105 . 1 . 1 20 20 GLN NE2 N 15 112.580 0.000 . 1 . . . . . 68 GLN NE2 . 51616 1 106 . 1 . 1 21 21 GLN H H 1 8.380 0.000 . 1 . . . . . 69 GLN H . 51616 1 107 . 1 . 1 21 21 GLN HE21 H 1 7.626 0.000 . 1 . . . . . 69 GLN HE21 . 51616 1 108 . 1 . 1 21 21 GLN C C 13 177.066 0.000 . 1 . . . . . 69 GLN C . 51616 1 109 . 1 . 1 21 21 GLN CA C 13 56.963 0.000 . 1 . . . . . 69 GLN CA . 51616 1 110 . 1 . 1 21 21 GLN CB C 13 29.017 0.000 . 1 . . . . . 69 GLN CB . 51616 1 111 . 1 . 1 21 21 GLN N N 15 120.574 0.001 . 1 . . . . . 69 GLN N . 51616 1 112 . 1 . 1 21 21 GLN NE2 N 15 112.631 0.000 . 1 . . . . . 69 GLN NE2 . 51616 1 113 . 1 . 1 22 22 GLN H H 1 8.389 0.000 . 1 . . . . . 70 GLN H . 51616 1 114 . 1 . 1 22 22 GLN HE21 H 1 7.628 0.000 . 1 . . . . . 70 GLN HE21 . 51616 1 115 . 1 . 1 22 22 GLN C C 13 176.958 0.000 . 1 . . . . . 70 GLN C . 51616 1 116 . 1 . 1 22 22 GLN CA C 13 56.851 0.000 . 1 . . . . . 70 GLN CA . 51616 1 117 . 1 . 1 22 22 GLN CB C 13 28.999 0.000 . 1 . . . . . 70 GLN CB . 51616 1 118 . 1 . 1 22 22 GLN N N 15 120.595 0.000 . 1 . . . . . 70 GLN N . 51616 1 119 . 1 . 1 22 22 GLN NE2 N 15 112.663 0.000 . 1 . . . . . 70 GLN NE2 . 51616 1 120 . 1 . 1 23 23 GLN H H 1 8.399 0.001 . 1 . . . . . 71 GLN H . 51616 1 121 . 1 . 1 23 23 GLN HE21 H 1 7.630 0.000 . 1 . . . . . 71 GLN HE21 . 51616 1 122 . 1 . 1 23 23 GLN C C 13 176.811 0.000 . 1 . . . . . 71 GLN C . 51616 1 123 . 1 . 1 23 23 GLN CA C 13 56.680 0.000 . 1 . . . . . 71 GLN CA . 51616 1 124 . 1 . 1 23 23 GLN CB C 13 29.125 0.000 . 1 . . . . . 71 GLN CB . 51616 1 125 . 1 . 1 23 23 GLN N N 15 120.614 0.001 . 1 . . . . . 71 GLN N . 51616 1 126 . 1 . 1 23 23 GLN NE2 N 15 112.730 0.000 . 1 . . . . . 71 GLN NE2 . 51616 1 127 . 1 . 1 24 24 GLN H H 1 8.401 0.001 . 1 . . . . . 72 GLN H . 51616 1 128 . 1 . 1 24 24 GLN HE21 H 1 7.637 0.000 . 1 . . . . . 72 GLN HE21 . 51616 1 129 . 1 . 1 24 24 GLN C C 13 176.534 0.000 . 1 . . . . . 72 GLN C . 51616 1 130 . 1 . 1 24 24 GLN CA C 13 56.362 0.000 . 1 . . . . . 72 GLN CA . 51616 1 131 . 1 . 1 24 24 GLN CB C 13 29.161 0.000 . 1 . . . . . 72 GLN CB . 51616 1 132 . 1 . 1 24 24 GLN N N 15 120.665 0.000 . 1 . . . . . 72 GLN N . 51616 1 133 . 1 . 1 24 24 GLN NE2 N 15 112.870 0.000 . 1 . . . . . 72 GLN NE2 . 51616 1 134 . 1 . 1 25 25 GLN H H 1 8.411 0.002 . 1 . . . . . 73 GLN H . 51616 1 135 . 1 . 1 25 25 GLN HE21 H 1 7.645 0.000 . 1 . . . . . 73 GLN HE21 . 51616 1 136 . 1 . 1 25 25 GLN C C 13 176.232 0.000 . 1 . . . . . 73 GLN C . 51616 1 137 . 1 . 1 25 25 GLN CA C 13 56.094 0.000 . 1 . . . . . 73 GLN CA . 51616 1 138 . 1 . 1 25 25 GLN CB C 13 29.286 0.000 . 1 . . . . . 73 GLN CB . 51616 1 139 . 1 . 1 25 25 GLN N N 15 120.868 0.002 . 1 . . . . . 73 GLN N . 51616 1 140 . 1 . 1 25 25 GLN NE2 N 15 112.986 0.000 . 1 . . . . . 73 GLN NE2 . 51616 1 141 . 1 . 1 26 26 GLN H H 1 8.427 0.000 . 1 . . . . . 74 GLN H . 51616 1 142 . 1 . 1 26 26 GLN HE21 H 1 7.647 0.000 . 1 . . . . . 74 GLN HE21 . 51616 1 143 . 1 . 1 26 26 GLN C C 13 175.954 0.000 . 1 . . . . . 74 GLN C . 51616 1 144 . 1 . 1 26 26 GLN CA C 13 55.882 0.000 . 1 . . . . . 74 GLN CA . 51616 1 145 . 1 . 1 26 26 GLN CB C 13 29.286 0.000 . 1 . . . . . 74 GLN CB . 51616 1 146 . 1 . 1 26 26 GLN N N 15 121.418 0.002 . 1 . . . . . 74 GLN N . 51616 1 147 . 1 . 1 26 26 GLN NE2 N 15 113.029 0.000 . 1 . . . . . 74 GLN NE2 . 51616 1 148 . 1 . 1 27 27 LYS H H 1 8.447 0.001 . 1 . . . . . 75 LYS H . 51616 1 149 . 1 . 1 27 27 LYS C C 13 176.566 0.000 . 1 . . . . . 75 LYS C . 51616 1 150 . 1 . 1 27 27 LYS CA C 13 56.363 0.000 . 1 . . . . . 75 LYS CA . 51616 1 151 . 1 . 1 27 27 LYS CB C 13 32.993 0.000 . 1 . . . . . 75 LYS CB . 51616 1 152 . 1 . 1 27 27 LYS N N 15 123.223 0.002 . 1 . . . . . 75 LYS N . 51616 1 153 . 1 . 1 28 28 LYS H H 1 8.627 0.001 . 1 . . . . . 76 LYS H . 51616 1 154 . 1 . 1 28 28 LYS C C 13 178.297 0.000 . 1 . . . . . 76 LYS C . 51616 1 155 . 1 . 1 28 28 LYS N N 15 124.069 0.003 . 1 . . . . . 76 LYS N . 51616 1 stop_ save_