data_7134 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7134 _Entry.Title ; DNA recognition by the Brinker nuclear repressor - an extreme case of the coupling between binding and folding ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-05-23 _Entry.Accession_date 2006-05-31 _Entry.Last_release_date 2006-10-19 _Entry.Original_release_date 2006-10-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 F. Cordier . . . 7134 2 B. Hartmann . . . 7134 3 M. Rogowski . . . 7134 4 M. Affolter . . . 7134 5 S. Grzesiek . . . 7134 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7134 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 112 7134 '15N chemical shifts' 55 7134 '1H chemical shifts' 112 7134 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 1 . . 2006-10-19 2006-05-23 original author . 7134 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 7097 'protein brkDBD in complex form with DNA' 7134 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7134 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16876822 _Citation.Full_citation . _Citation.Title 'DNA recognition by the Brinker repressor - an extreme case of coupling between binding and folding' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 361 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 659 _Citation.Page_last 672 _Citation.Year 2006 _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.Entry_ID _Citation_author.Citation_ID 1 F. Cordier . . . 7134 1 2 B. Hartmann . . . 7134 1 3 M. Rogowski . . . 7134 1 4 M. Affolter . . . 7134 1 5 S. Grzesiek . . . 7134 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'HELIX-TURN-HELIX MOTIF' 7134 1 'PROTEIN-DNA COMPLEX' 7134 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Complex _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Complex _Assembly.Entry_ID 7134 _Assembly.ID 1 _Assembly.Name 'brinker CG9653-PA' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 7134 1 stop_ 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 'brinker CG9653-PA' 1 $brkDBD . . . native . . . . . 7134 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'brinker CG9653-PA' abbreviation 7134 1 'brinker CG9653-PA' system 7134 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_brkDBD _Entity.Sf_category entity _Entity.Sf_framecode brkDBD _Entity.Entry_ID 7134 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'brinker CG9653-PA' _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 ; GSRRIFTPHFKLQVLESYRN DNDCKGNQRATARKYNIHRR QIQKWLQCESNLRSSVANN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 2015-01-28 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 no BMRB 7097 . "brinker CG9653-PA" . . . . . 100.00 59 100.00 100.00 5.49e-35 . . . . 7134 1 2 no PDB 2GLO . "Solution Structure Of The Brinker Dna Binding Domain In Complex With The Omb Enhancer" . . . . . 100.00 59 100.00 100.00 5.49e-35 . . . . 7134 1 3 no DBJ BAA76710 . "Brk [Drosophila melanogaster]" . . . . . 100.00 704 100.00 100.00 1.05e-33 . . . . 7134 1 4 no GB AAD22080 . "putative transcription factor [Drosophila melanogaster]" . . . . . 100.00 704 100.00 100.00 1.05e-33 . . . . 7134 1 5 no GB AAF46251 . "brinker [Drosophila melanogaster]" . . . . . 100.00 704 100.00 100.00 1.05e-33 . . . . 7134 1 6 no GB ACD81876 . "RE59351p [Drosophila melanogaster]" . . . . . 100.00 704 100.00 100.00 1.05e-33 . . . . 7134 1 7 no GB ACK77656 . "RE18244p [Drosophila melanogaster]" . . . . . 100.00 704 100.00 100.00 1.05e-33 . . . . 7134 1 8 no GB EDV34122 . "GF21139 [Drosophila ananassae]" . . . . . 100.00 641 98.31 98.31 2.05e-33 . . . . 7134 1 9 no REF NP_511069 . "brinker [Drosophila melanogaster]" . . . . . 100.00 704 100.00 100.00 1.05e-33 . . . . 7134 1 10 no REF XP_001963673 . "GF21139 [Drosophila ananassae]" . . . . . 100.00 641 98.31 98.31 2.05e-33 . . . . 7134 1 11 no REF XP_001978531 . "GG19638 [Drosophila erecta]" . . . . . 100.00 709 100.00 100.00 1.14e-33 . . . . 7134 1 12 no REF XP_002022676 . "GL14695 [Drosophila persimilis]" . . . . . 100.00 753 98.31 98.31 1.91e-28 . . . . 7134 1 13 no REF XP_002043219 . "GM17513 [Drosophila sechellia]" . . . . . 100.00 692 100.00 100.00 1.16e-33 . . . . 7134 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'brinker CG9653-PA' abbreviation 7134 1 'brinker CG9653-PA' common 7134 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 43 GLY . 7134 1 2 44 SER . 7134 1 3 45 ARG . 7134 1 4 46 ARG . 7134 1 5 47 ILE . 7134 1 6 48 PHE . 7134 1 7 49 THR . 7134 1 8 50 PRO . 7134 1 9 51 HIS . 7134 1 10 52 PHE . 7134 1 11 53 LYS . 7134 1 12 54 LEU . 7134 1 13 55 GLN . 7134 1 14 56 VAL . 7134 1 15 57 LEU . 7134 1 16 58 GLU . 7134 1 17 59 SER . 7134 1 18 60 TYR . 7134 1 19 61 ARG . 7134 1 20 62 ASN . 7134 1 21 63 ASP . 7134 1 22 64 ASN . 7134 1 23 65 ASP . 7134 1 24 66 CYS . 7134 1 25 67 LYS . 7134 1 26 68 GLY . 7134 1 27 69 ASN . 7134 1 28 70 GLN . 7134 1 29 71 ARG . 7134 1 30 72 ALA . 7134 1 31 73 THR . 7134 1 32 74 ALA . 7134 1 33 75 ARG . 7134 1 34 76 LYS . 7134 1 35 77 TYR . 7134 1 36 78 ASN . 7134 1 37 79 ILE . 7134 1 38 80 HIS . 7134 1 39 81 ARG . 7134 1 40 82 ARG . 7134 1 41 83 GLN . 7134 1 42 84 ILE . 7134 1 43 85 GLN . 7134 1 44 86 LYS . 7134 1 45 87 TRP . 7134 1 46 88 LEU . 7134 1 47 89 GLN . 7134 1 48 90 CYS . 7134 1 49 91 GLU . 7134 1 50 92 SER . 7134 1 51 93 ASN . 7134 1 52 94 LEU . 7134 1 53 95 ARG . 7134 1 54 96 SER . 7134 1 55 97 SER . 7134 1 56 98 VAL . 7134 1 57 99 ALA . 7134 1 58 100 ASN . 7134 1 59 101 ASN . 7134 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 . GLY 1 1 7134 1 . SER 2 2 7134 1 . ARG 3 3 7134 1 . ARG 4 4 7134 1 . ILE 5 5 7134 1 . PHE 6 6 7134 1 . THR 7 7 7134 1 . PRO 8 8 7134 1 . HIS 9 9 7134 1 . PHE 10 10 7134 1 . LYS 11 11 7134 1 . LEU 12 12 7134 1 . GLN 13 13 7134 1 . VAL 14 14 7134 1 . LEU 15 15 7134 1 . GLU 16 16 7134 1 . SER 17 17 7134 1 . TYR 18 18 7134 1 . ARG 19 19 7134 1 . ASN 20 20 7134 1 . ASP 21 21 7134 1 . ASN 22 22 7134 1 . ASP 23 23 7134 1 . CYS 24 24 7134 1 . LYS 25 25 7134 1 . GLY 26 26 7134 1 . ASN 27 27 7134 1 . GLN 28 28 7134 1 . ARG 29 29 7134 1 . ALA 30 30 7134 1 . THR 31 31 7134 1 . ALA 32 32 7134 1 . ARG 33 33 7134 1 . LYS 34 34 7134 1 . TYR 35 35 7134 1 . ASN 36 36 7134 1 . ILE 37 37 7134 1 . HIS 38 38 7134 1 . ARG 39 39 7134 1 . ARG 40 40 7134 1 . GLN 41 41 7134 1 . ILE 42 42 7134 1 . GLN 43 43 7134 1 . LYS 44 44 7134 1 . TRP 45 45 7134 1 . LEU 46 46 7134 1 . GLN 47 47 7134 1 . CYS 48 48 7134 1 . GLU 49 49 7134 1 . SER 50 50 7134 1 . ASN 51 51 7134 1 . LEU 52 52 7134 1 . ARG 53 53 7134 1 . SER 54 54 7134 1 . SER 55 55 7134 1 . VAL 56 56 7134 1 . ALA 57 57 7134 1 . ASN 58 58 7134 1 . ASN 59 59 7134 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7134 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $brkDBD . 7227 . . 'Drosophila melanogaster' 'Fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . . . . . . . . . 7134 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 7134 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $brkDBD . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET-22b(+) . . . . . . 7134 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7134 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'brinker CG9653-PA' '[U-13C; U-15N]' . . 1 $brkDBD . . 1 . . mM . . . . 7134 1 2 NaCl . . . . . . . 10 . . mM . . . . 7134 1 3 'potassium phosphate' . . . . . . . 20 . . mM . . . . 7134 1 4 DTT . . . . . . . 2 . . mM . . . . 7134 1 5 NaN3 . . . . . . . 0.02 . . % . . . . 7134 1 6 H2O . . . . . . . 95 . . % . . . . 7134 1 7 D2O . . . . . . . 5 . . % . . . . 7134 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 7134 _Sample_condition_list.ID 1 _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' 10 . mM 7134 1 pH 7 . pH 7134 1 pressure 1 . atm 7134 1 temperature 283 . K 7134 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 7134 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 7134 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 7134 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2.2 _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7134 2 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 7134 _Software.ID 3 _Software.Name PIPP _Software.Version 4.3.2 _Software.Details Garrett loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7134 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 7134 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7134 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 800 . . . 7134 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 7134 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7134 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7134 1 3 '3D dq-HNHA' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7134 1 4 '3D dq-HAHB' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7134 1 5 '2D HNCG' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7134 1 6 '2D HN(CO)CG' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7134 1 7 '2D 13C-selected/12C,14N-selected NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7134 1 8 DSSE . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7134 1 9 J-modulated-13C-HSQC . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7134 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 7134 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 7134 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7134 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 7134 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7134 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 7134 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 2 2 SER C C 13 174.2491 0.03 . . . . . . . . . . 7134 1 2 . 1 1 2 2 SER CA C 13 58.1213 0.03 . . . . . . . . . . 7134 1 3 . 1 1 2 2 SER HA H 1 4.4300 0.005 . . . . . . . . . . 7134 1 4 . 1 1 3 3 ARG H H 1 8.5566 0.005 . . . . . . . . . . 7134 1 5 . 1 1 3 3 ARG N N 15 123.1926 0.03 . . . . . . . . . . 7134 1 6 . 1 1 3 3 ARG C C 13 175.6874 0.03 . . . . . . . . . . 7134 1 7 . 1 1 3 3 ARG CA C 13 55.9392 0.03 . . . . . . . . . . 7134 1 8 . 1 1 3 3 ARG HA H 1 4.2527 0.005 . . . . . . . . . . 7134 1 9 . 1 1 4 4 ARG H H 1 8.4114 0.005 . . . . . . . . . . 7134 1 10 . 1 1 4 4 ARG N N 15 123.6680 0.03 . . . . . . . . . . 7134 1 11 . 1 1 4 4 ARG C C 13 174.7706 0.03 . . . . . . . . . . 7134 1 12 . 1 1 4 4 ARG CA C 13 55.8972 0.03 . . . . . . . . . . 7134 1 13 . 1 1 4 4 ARG HA H 1 4.0672 0.005 . . . . . . . . . . 7134 1 14 . 1 1 5 5 ILE H H 1 8.0844 0.005 . . . . . . . . . . 7134 1 15 . 1 1 5 5 ILE N N 15 123.2010 0.03 . . . . . . . . . . 7134 1 16 . 1 1 5 5 ILE C C 13 175.4758 0.03 . . . . . . . . . . 7134 1 17 . 1 1 5 5 ILE CA C 13 59.6273 0.03 . . . . . . . . . . 7134 1 18 . 1 1 5 5 ILE HA H 1 3.9847 0.005 . . . . . . . . . . 7134 1 19 . 1 1 6 6 PHE H H 1 8.7729 0.005 . . . . . . . . . . 7134 1 20 . 1 1 6 6 PHE N N 15 126.2860 0.03 . . . . . . . . . . 7134 1 21 . 1 1 6 6 PHE C C 13 175.2090 0.03 . . . . . . . . . . 7134 1 22 . 1 1 6 6 PHE CA C 13 55.7458 0.03 . . . . . . . . . . 7134 1 23 . 1 1 6 6 PHE HA H 1 4.7210 0.005 . . . . . . . . . . 7134 1 24 . 1 1 7 7 THR H H 1 8.2582 0.005 . . . . . . . . . . 7134 1 25 . 1 1 7 7 THR N N 15 115.1700 0.03 . . . . . . . . . . 7134 1 26 . 1 1 8 8 PRO C C 13 177.8535 0.03 . . . . . . . . . . 7134 1 27 . 1 1 8 8 PRO CA C 13 65.5172 0.03 . . . . . . . . . . 7134 1 28 . 1 1 8 8 PRO HA H 1 3.9199 0.005 . . . . . . . . . . 7134 1 29 . 1 1 9 9 HIS H H 1 7.8287 0.005 . . . . . . . . . . 7134 1 30 . 1 1 9 9 HIS N N 15 113.4228 0.03 . . . . . . . . . . 7134 1 31 . 1 1 9 9 HIS C C 13 177.4536 0.03 . . . . . . . . . . 7134 1 32 . 1 1 9 9 HIS CA C 13 59.7208 0.03 . . . . . . . . . . 7134 1 33 . 1 1 9 9 HIS HA H 1 4.0361 0.005 . . . . . . . . . . 7134 1 34 . 1 1 10 10 PHE H H 1 7.9155 0.005 . . . . . . . . . . 7134 1 35 . 1 1 10 10 PHE N N 15 121.9121 0.03 . . . . . . . . . . 7134 1 36 . 1 1 10 10 PHE C C 13 176.3316 0.03 . . . . . . . . . . 7134 1 37 . 1 1 10 10 PHE CA C 13 60.9575 0.03 . . . . . . . . . . 7134 1 38 . 1 1 10 10 PHE HA H 1 4.1629 0.005 . . . . . . . . . . 7134 1 39 . 1 1 11 11 LYS H H 1 7.7003 0.005 . . . . . . . . . . 7134 1 40 . 1 1 11 11 LYS N N 15 116.8976 0.03 . . . . . . . . . . 7134 1 41 . 1 1 11 11 LYS C C 13 178.0491 0.03 . . . . . . . . . . 7134 1 42 . 1 1 11 11 LYS CA C 13 59.4336 0.03 . . . . . . . . . . 7134 1 43 . 1 1 11 11 LYS HA H 1 2.9041 0.005 . . . . . . . . . . 7134 1 44 . 1 1 12 12 LEU H H 1 7.6956 0.005 . . . . . . . . . . 7134 1 45 . 1 1 12 12 LEU N N 15 114.9107 0.03 . . . . . . . . . . 7134 1 46 . 1 1 12 12 LEU C C 13 178.9158 0.03 . . . . . . . . . . 7134 1 47 . 1 1 12 12 LEU CA C 13 57.3997 0.03 . . . . . . . . . . 7134 1 48 . 1 1 12 12 LEU HA H 1 3.7921 0.005 . . . . . . . . . . 7134 1 49 . 1 1 13 13 GLN H H 1 7.6772 0.005 . . . . . . . . . . 7134 1 50 . 1 1 13 13 GLN N N 15 121.0288 0.03 . . . . . . . . . . 7134 1 51 . 1 1 13 13 GLN C C 13 178.7014 0.03 . . . . . . . . . . 7134 1 52 . 1 1 13 13 GLN CA C 13 58.7711 0.03 . . . . . . . . . . 7134 1 53 . 1 1 13 13 GLN HA H 1 3.8175 0.005 . . . . . . . . . . 7134 1 54 . 1 1 14 14 VAL H H 1 7.5279 0.005 . . . . . . . . . . 7134 1 55 . 1 1 14 14 VAL N N 15 120.4506 0.03 . . . . . . . . . . 7134 1 56 . 1 1 14 14 VAL C C 13 177.9411 0.03 . . . . . . . . . . 7134 1 57 . 1 1 14 14 VAL CA C 13 66.0347 0.03 . . . . . . . . . . 7134 1 58 . 1 1 14 14 VAL HA H 1 2.7042 0.005 . . . . . . . . . . 7134 1 59 . 1 1 15 15 LEU H H 1 7.8750 0.005 . . . . . . . . . . 7134 1 60 . 1 1 15 15 LEU N N 15 117.7181 0.03 . . . . . . . . . . 7134 1 61 . 1 1 15 15 LEU C C 13 179.0591 0.03 . . . . . . . . . . 7134 1 62 . 1 1 15 15 LEU CA C 13 57.7476 0.03 . . . . . . . . . . 7134 1 63 . 1 1 15 15 LEU HA H 1 3.9174 0.005 . . . . . . . . . . 7134 1 64 . 1 1 16 16 GLU H H 1 8.4692 0.005 . . . . . . . . . . 7134 1 65 . 1 1 16 16 GLU N N 15 119.4061 0.03 . . . . . . . . . . 7134 1 66 . 1 1 16 16 GLU C C 13 179.7516 0.03 . . . . . . . . . . 7134 1 67 . 1 1 16 16 GLU CA C 13 59.1539 0.03 . . . . . . . . . . 7134 1 68 . 1 1 16 16 GLU HA H 1 4.0558 0.005 . . . . . . . . . . 7134 1 69 . 1 1 17 17 SER H H 1 8.1980 0.005 . . . . . . . . . . 7134 1 70 . 1 1 17 17 SER N N 15 118.2689 0.03 . . . . . . . . . . 7134 1 71 . 1 1 17 17 SER C C 13 175.2628 0.03 . . . . . . . . . . 7134 1 72 . 1 1 17 17 SER CA C 13 62.9220 0.03 . . . . . . . . . . 7134 1 73 . 1 1 17 17 SER HA H 1 4.1898 0.005 . . . . . . . . . . 7134 1 74 . 1 1 18 18 TYR H H 1 8.2726 0.005 . . . . . . . . . . 7134 1 75 . 1 1 18 18 TYR N N 15 119.8362 0.03 . . . . . . . . . . 7134 1 76 . 1 1 18 18 TYR C C 13 176.0724 0.03 . . . . . . . . . . 7134 1 77 . 1 1 18 18 TYR CA C 13 59.8493 0.03 . . . . . . . . . . 7134 1 78 . 1 1 18 18 TYR HA H 1 4.2310 0.005 . . . . . . . . . . 7134 1 79 . 1 1 19 19 ARG H H 1 7.6085 0.005 . . . . . . . . . . 7134 1 80 . 1 1 19 19 ARG N N 15 115.4448 0.03 . . . . . . . . . . 7134 1 81 . 1 1 19 19 ARG C C 13 177.6567 0.03 . . . . . . . . . . 7134 1 82 . 1 1 19 19 ARG CA C 13 58.0322 0.03 . . . . . . . . . . 7134 1 83 . 1 1 19 19 ARG HA H 1 4.0511 0.005 . . . . . . . . . . 7134 1 84 . 1 1 20 20 ASN H H 1 8.1647 0.005 . . . . . . . . . . 7134 1 85 . 1 1 20 20 ASN N N 15 113.0622 0.03 . . . . . . . . . . 7134 1 86 . 1 1 20 20 ASN C C 13 175.6503 0.03 . . . . . . . . . . 7134 1 87 . 1 1 20 20 ASN CA C 13 54.3213 0.03 . . . . . . . . . . 7134 1 88 . 1 1 20 20 ASN HA H 1 4.9287 0.005 . . . . . . . . . . 7134 1 89 . 1 1 21 21 ASP H H 1 8.8977 0.005 . . . . . . . . . . 7134 1 90 . 1 1 21 21 ASP N N 15 123.5042 0.03 . . . . . . . . . . 7134 1 91 . 1 1 21 21 ASP C C 13 177.2238 0.03 . . . . . . . . . . 7134 1 92 . 1 1 21 21 ASP CA C 13 55.1959 0.03 . . . . . . . . . . 7134 1 93 . 1 1 21 21 ASP HA H 1 4.6019 0.005 . . . . . . . . . . 7134 1 94 . 1 1 22 22 ASN H H 1 9.1731 0.005 . . . . . . . . . . 7134 1 95 . 1 1 22 22 ASN N N 15 122.2328 0.03 . . . . . . . . . . 7134 1 96 . 1 1 22 22 ASN C C 13 175.9548 0.03 . . . . . . . . . . 7134 1 97 . 1 1 22 22 ASN CA C 13 56.4425 0.03 . . . . . . . . . . 7134 1 98 . 1 1 22 22 ASN HA H 1 4.1985 0.005 . . . . . . . . . . 7134 1 99 . 1 1 23 23 ASP H H 1 8.7697 0.005 . . . . . . . . . . 7134 1 100 . 1 1 23 23 ASP N N 15 113.7013 0.03 . . . . . . . . . . 7134 1 101 . 1 1 23 23 ASP C C 13 176.8822 0.03 . . . . . . . . . . 7134 1 102 . 1 1 23 23 ASP CA C 13 54.6919 0.03 . . . . . . . . . . 7134 1 103 . 1 1 23 23 ASP HA H 1 4.4408 0.005 . . . . . . . . . . 7134 1 104 . 1 1 24 24 CYS H H 1 7.5052 0.005 . . . . . . . . . . 7134 1 105 . 1 1 24 24 CYS N N 15 113.2302 0.03 . . . . . . . . . . 7134 1 106 . 1 1 24 24 CYS C C 13 173.1255 0.03 . . . . . . . . . . 7134 1 107 . 1 1 24 24 CYS CA C 13 57.7347 0.03 . . . . . . . . . . 7134 1 108 . 1 1 24 24 CYS HA H 1 4.6798 0.005 . . . . . . . . . . 7134 1 109 . 1 1 25 25 LYS H H 1 8.0944 0.005 . . . . . . . . . . 7134 1 110 . 1 1 25 25 LYS N N 15 121.7105 0.03 . . . . . . . . . . 7134 1 111 . 1 1 25 25 LYS C C 13 178.2663 0.03 . . . . . . . . . . 7134 1 112 . 1 1 25 25 LYS CA C 13 56.8246 0.03 . . . . . . . . . . 7134 1 113 . 1 1 25 25 LYS HA H 1 4.0709 0.005 . . . . . . . . . . 7134 1 114 . 1 1 26 26 GLY H H 1 8.4953 0.005 . . . . . . . . . . 7134 1 115 . 1 1 26 26 GLY N N 15 109.7018 0.03 . . . . . . . . . . 7134 1 116 . 1 1 26 26 GLY C C 13 172.6394 0.03 . . . . . . . . . . 7134 1 117 . 1 1 26 26 GLY CA C 13 45.5718 0.03 . . . . . . . . . . 7134 1 118 . 1 1 26 26 GLY HA2 H 1 3.0435 0.005 . . . . . . . . . . 7134 1 119 . 1 1 26 26 GLY HA3 H 1 3.8089 0.005 . . . . . . . . . . 7134 1 120 . 1 1 27 27 ASN H H 1 8.2014 0.005 . . . . . . . . . . 7134 1 121 . 1 1 27 27 ASN N N 15 118.4706 0.03 . . . . . . . . . . 7134 1 122 . 1 1 27 27 ASN CA C 13 51.3053 0.03 . . . . . . . . . . 7134 1 123 . 1 1 28 28 GLN C C 13 177.3922 0.03 . . . . . . . . . . 7134 1 124 . 1 1 28 28 GLN CA C 13 60.7434 0.03 . . . . . . . . . . 7134 1 125 . 1 1 28 28 GLN HA H 1 3.7619 0.005 . . . . . . . . . . 7134 1 126 . 1 1 29 29 ARG H H 1 8.6356 0.005 . . . . . . . . . . 7134 1 127 . 1 1 29 29 ARG N N 15 118.9818 0.03 . . . . . . . . . . 7134 1 128 . 1 1 29 29 ARG C C 13 178.6587 0.03 . . . . . . . . . . 7134 1 129 . 1 1 29 29 ARG CA C 13 59.7300 0.03 . . . . . . . . . . 7134 1 130 . 1 1 29 29 ARG HA H 1 3.8306 0.005 . . . . . . . . . . 7134 1 131 . 1 1 30 30 ALA H H 1 8.3130 0.005 . . . . . . . . . . 7134 1 132 . 1 1 30 30 ALA N N 15 121.4447 0.03 . . . . . . . . . . 7134 1 133 . 1 1 30 30 ALA C C 13 180.9465 0.03 . . . . . . . . . . 7134 1 134 . 1 1 30 30 ALA CA C 13 54.4041 0.03 . . . . . . . . . . 7134 1 135 . 1 1 30 30 ALA HA H 1 4.0577 0.005 . . . . . . . . . . 7134 1 136 . 1 1 31 31 THR H H 1 8.4043 0.005 . . . . . . . . . . 7134 1 137 . 1 1 31 31 THR N N 15 116.9972 0.03 . . . . . . . . . . 7134 1 138 . 1 1 31 31 THR C C 13 175.1942 0.03 . . . . . . . . . . 7134 1 139 . 1 1 31 31 THR CA C 13 67.4473 0.03 . . . . . . . . . . 7134 1 140 . 1 1 31 31 THR HA H 1 4.0362 0.005 . . . . . . . . . . 7134 1 141 . 1 1 32 32 ALA H H 1 8.2660 0.005 . . . . . . . . . . 7134 1 142 . 1 1 32 32 ALA N N 15 122.8861 0.03 . . . . . . . . . . 7134 1 143 . 1 1 32 32 ALA C C 13 179.5136 0.03 . . . . . . . . . . 7134 1 144 . 1 1 32 32 ALA CA C 13 54.9912 0.03 . . . . . . . . . . 7134 1 145 . 1 1 32 32 ALA HA H 1 3.7745 0.005 . . . . . . . . . . 7134 1 146 . 1 1 33 33 ARG H H 1 8.0035 0.005 . . . . . . . . . . 7134 1 147 . 1 1 33 33 ARG N N 15 116.4582 0.03 . . . . . . . . . . 7134 1 148 . 1 1 33 33 ARG C C 13 179.3355 0.03 . . . . . . . . . . 7134 1 149 . 1 1 33 33 ARG CA C 13 58.6043 0.03 . . . . . . . . . . 7134 1 150 . 1 1 33 33 ARG HA H 1 4.1642 0.005 . . . . . . . . . . 7134 1 151 . 1 1 34 34 LYS H H 1 7.6669 0.005 . . . . . . . . . . 7134 1 152 . 1 1 34 34 LYS N N 15 119.8449 0.03 . . . . . . . . . . 7134 1 153 . 1 1 34 34 LYS C C 13 177.1502 0.03 . . . . . . . . . . 7134 1 154 . 1 1 34 34 LYS CA C 13 59.2423 0.03 . . . . . . . . . . 7134 1 155 . 1 1 34 34 LYS HA H 1 3.8649 0.005 . . . . . . . . . . 7134 1 156 . 1 1 35 35 TYR H H 1 7.1828 0.005 . . . . . . . . . . 7134 1 157 . 1 1 35 35 TYR N N 15 112.9382 0.03 . . . . . . . . . . 7134 1 158 . 1 1 35 35 TYR C C 13 173.7626 0.03 . . . . . . . . . . 7134 1 159 . 1 1 35 35 TYR CA C 13 58.9893 0.03 . . . . . . . . . . 7134 1 160 . 1 1 35 35 TYR HA H 1 4.5038 0.005 . . . . . . . . . . 7134 1 161 . 1 1 36 36 ASN H H 1 8.0378 0.005 . . . . . . . . . . 7134 1 162 . 1 1 36 36 ASN N N 15 118.6425 0.03 . . . . . . . . . . 7134 1 163 . 1 1 36 36 ASN C C 13 174.2581 0.03 . . . . . . . . . . 7134 1 164 . 1 1 36 36 ASN CA C 13 54.2988 0.03 . . . . . . . . . . 7134 1 165 . 1 1 36 36 ASN HA H 1 4.4541 0.005 . . . . . . . . . . 7134 1 166 . 1 1 37 37 ILE H H 1 8.1148 0.005 . . . . . . . . . . 7134 1 167 . 1 1 37 37 ILE N N 15 110.9889 0.03 . . . . . . . . . . 7134 1 168 . 1 1 37 37 ILE C C 13 173.7428 0.03 . . . . . . . . . . 7134 1 169 . 1 1 37 37 ILE CA C 13 59.3583 0.03 . . . . . . . . . . 7134 1 170 . 1 1 37 37 ILE HA H 1 4.8083 0.005 . . . . . . . . . . 7134 1 171 . 1 1 38 38 HIS H H 1 8.5530 0.005 . . . . . . . . . . 7134 1 172 . 1 1 38 38 HIS N N 15 118.3754 0.03 . . . . . . . . . . 7134 1 173 . 1 1 38 38 HIS C C 13 177.4132 0.03 . . . . . . . . . . 7134 1 174 . 1 1 38 38 HIS CA C 13 55.9969 0.03 . . . . . . . . . . 7134 1 175 . 1 1 38 38 HIS HA H 1 4.6811 0.005 . . . . . . . . . . 7134 1 176 . 1 1 39 39 ARG H H 1 9.4500 0.005 . . . . . . . . . . 7134 1 177 . 1 1 39 39 ARG N N 15 126.9386 0.03 . . . . . . . . . . 7134 1 178 . 1 1 39 39 ARG C C 13 177.7847 0.03 . . . . . . . . . . 7134 1 179 . 1 1 39 39 ARG CA C 13 59.7936 0.03 . . . . . . . . . . 7134 1 180 . 1 1 39 39 ARG HA H 1 3.5874 0.005 . . . . . . . . . . 7134 1 181 . 1 1 40 40 ARG H H 1 10.4294 0.005 . . . . . . . . . . 7134 1 182 . 1 1 40 40 ARG N N 15 119.9954 0.03 . . . . . . . . . . 7134 1 183 . 1 1 40 40 ARG C C 13 178.7014 0.03 . . . . . . . . . . 7134 1 184 . 1 1 40 40 ARG CA C 13 58.4347 0.03 . . . . . . . . . . 7134 1 185 . 1 1 40 40 ARG HA H 1 3.9824 0.005 . . . . . . . . . . 7134 1 186 . 1 1 41 41 GLN H H 1 7.3859 0.005 . . . . . . . . . . 7134 1 187 . 1 1 41 41 GLN N N 15 117.7499 0.03 . . . . . . . . . . 7134 1 188 . 1 1 41 41 GLN C C 13 175.8012 0.03 . . . . . . . . . . 7134 1 189 . 1 1 41 41 GLN CA C 13 58.1334 0.03 . . . . . . . . . . 7134 1 190 . 1 1 41 41 GLN HA H 1 3.3727 0.005 . . . . . . . . . . 7134 1 191 . 1 1 42 42 ILE H H 1 6.3844 0.005 . . . . . . . . . . 7134 1 192 . 1 1 42 42 ILE N N 15 115.2323 0.03 . . . . . . . . . . 7134 1 193 . 1 1 42 42 ILE C C 13 176.4184 0.03 . . . . . . . . . . 7134 1 194 . 1 1 42 42 ILE CA C 13 64.9656 0.03 . . . . . . . . . . 7134 1 195 . 1 1 42 42 ILE HA H 1 3.0047 0.005 . . . . . . . . . . 7134 1 196 . 1 1 43 43 GLN H H 1 7.4446 0.005 . . . . . . . . . . 7134 1 197 . 1 1 43 43 GLN N N 15 116.1535 0.03 . . . . . . . . . . 7134 1 198 . 1 1 43 43 GLN C C 13 178.2739 0.03 . . . . . . . . . . 7134 1 199 . 1 1 43 43 GLN CA C 13 58.8952 0.03 . . . . . . . . . . 7134 1 200 . 1 1 43 43 GLN HA H 1 3.6798 0.005 . . . . . . . . . . 7134 1 201 . 1 1 44 44 LYS H H 1 7.2751 0.005 . . . . . . . . . . 7134 1 202 . 1 1 44 44 LYS N N 15 118.4140 0.03 . . . . . . . . . . 7134 1 203 . 1 1 44 44 LYS C C 13 179.1378 0.03 . . . . . . . . . . 7134 1 204 . 1 1 44 44 LYS CA C 13 58.7812 0.03 . . . . . . . . . . 7134 1 205 . 1 1 44 44 LYS HA H 1 4.0003 0.005 . . . . . . . . . . 7134 1 206 . 1 1 45 45 TRP H H 1 8.2222 0.005 . . . . . . . . . . 7134 1 207 . 1 1 45 45 TRP N N 15 121.4103 0.03 . . . . . . . . . . 7134 1 208 . 1 1 45 45 TRP C C 13 178.5982 0.03 . . . . . . . . . . 7134 1 209 . 1 1 45 45 TRP CA C 13 57.4753 0.03 . . . . . . . . . . 7134 1 210 . 1 1 45 45 TRP HA H 1 4.6901 0.005 . . . . . . . . . . 7134 1 211 . 1 1 46 46 LEU H H 1 8.4784 0.005 . . . . . . . . . . 7134 1 212 . 1 1 46 46 LEU N N 15 119.0292 0.03 . . . . . . . . . . 7134 1 213 . 1 1 46 46 LEU C C 13 180.0937 0.03 . . . . . . . . . . 7134 1 214 . 1 1 46 46 LEU CA C 13 57.5358 0.03 . . . . . . . . . . 7134 1 215 . 1 1 46 46 LEU HA H 1 4.0229 0.005 . . . . . . . . . . 7134 1 216 . 1 1 47 47 GLN H H 1 7.6228 0.005 . . . . . . . . . . 7134 1 217 . 1 1 47 47 GLN N N 15 117.4578 0.03 . . . . . . . . . . 7134 1 218 . 1 1 47 47 GLN C C 13 177.3787 0.03 . . . . . . . . . . 7134 1 219 . 1 1 47 47 GLN CA C 13 57.8300 0.03 . . . . . . . . . . 7134 1 220 . 1 1 47 47 GLN HA H 1 4.1612 0.005 . . . . . . . . . . 7134 1 221 . 1 1 48 48 CYS H H 1 7.8451 0.005 . . . . . . . . . . 7134 1 222 . 1 1 48 48 CYS N N 15 115.1909 0.03 . . . . . . . . . . 7134 1 223 . 1 1 48 48 CYS C C 13 175.1034 0.03 . . . . . . . . . . 7134 1 224 . 1 1 48 48 CYS CA C 13 58.4530 0.03 . . . . . . . . . . 7134 1 225 . 1 1 48 48 CYS HA H 1 4.7799 0.005 . . . . . . . . . . 7134 1 226 . 1 1 49 49 GLU H H 1 7.5392 0.005 . . . . . . . . . . 7134 1 227 . 1 1 49 49 GLU N N 15 122.7978 0.03 . . . . . . . . . . 7134 1 228 . 1 1 49 49 GLU C C 13 177.2296 0.03 . . . . . . . . . . 7134 1 229 . 1 1 49 49 GLU CA C 13 59.8619 0.03 . . . . . . . . . . 7134 1 230 . 1 1 49 49 GLU HA H 1 3.8507 0.005 . . . . . . . . . . 7134 1 231 . 1 1 50 50 SER H H 1 8.6226 0.005 . . . . . . . . . . 7134 1 232 . 1 1 50 50 SER N N 15 113.6210 0.03 . . . . . . . . . . 7134 1 233 . 1 1 50 50 SER C C 13 176.2285 0.03 . . . . . . . . . . 7134 1 234 . 1 1 50 50 SER CA C 13 60.9799 0.03 . . . . . . . . . . 7134 1 235 . 1 1 50 50 SER HA H 1 4.1569 0.005 . . . . . . . . . . 7134 1 236 . 1 1 51 51 ASN H H 1 8.0049 0.005 . . . . . . . . . . 7134 1 237 . 1 1 51 51 ASN N N 15 120.2745 0.03 . . . . . . . . . . 7134 1 238 . 1 1 51 51 ASN C C 13 177.0079 0.03 . . . . . . . . . . 7134 1 239 . 1 1 51 51 ASN CA C 13 54.9655 0.03 . . . . . . . . . . 7134 1 240 . 1 1 51 51 ASN HA H 1 4.5351 0.005 . . . . . . . . . . 7134 1 241 . 1 1 52 52 LEU H H 1 8.1260 0.005 . . . . . . . . . . 7134 1 242 . 1 1 52 52 LEU N N 15 120.9596 0.03 . . . . . . . . . . 7134 1 243 . 1 1 52 52 LEU C C 13 178.5350 0.03 . . . . . . . . . . 7134 1 244 . 1 1 52 52 LEU CA C 13 56.8356 0.03 . . . . . . . . . . 7134 1 245 . 1 1 52 52 LEU HA H 1 4.0589 0.005 . . . . . . . . . . 7134 1 246 . 1 1 53 53 ARG H H 1 8.3368 0.005 . . . . . . . . . . 7134 1 247 . 1 1 53 53 ARG N N 15 118.2686 0.03 . . . . . . . . . . 7134 1 248 . 1 1 53 53 ARG C C 13 177.7586 0.03 . . . . . . . . . . 7134 1 249 . 1 1 53 53 ARG CA C 13 57.9668 0.03 . . . . . . . . . . 7134 1 250 . 1 1 53 53 ARG HA H 1 4.0500 0.005 . . . . . . . . . . 7134 1 251 . 1 1 54 54 SER H H 1 8.0432 0.005 . . . . . . . . . . 7134 1 252 . 1 1 54 54 SER N N 15 114.7113 0.03 . . . . . . . . . . 7134 1 253 . 1 1 54 54 SER C C 13 175.2533 0.03 . . . . . . . . . . 7134 1 254 . 1 1 54 54 SER CA C 13 59.6242 0.03 . . . . . . . . . . 7134 1 255 . 1 1 54 54 SER HA H 1 4.3424 0.005 . . . . . . . . . . 7134 1 256 . 1 1 55 55 SER H H 1 8.0748 0.005 . . . . . . . . . . 7134 1 257 . 1 1 55 55 SER N N 15 116.7774 0.03 . . . . . . . . . . 7134 1 258 . 1 1 55 55 SER C C 13 174.8146 0.03 . . . . . . . . . . 7134 1 259 . 1 1 55 55 SER CA C 13 59.4912 0.03 . . . . . . . . . . 7134 1 260 . 1 1 55 55 SER HA H 1 4.3889 0.005 . . . . . . . . . . 7134 1 261 . 1 1 56 56 VAL H H 1 7.6932 0.005 . . . . . . . . . . 7134 1 262 . 1 1 56 56 VAL N N 15 118.3996 0.03 . . . . . . . . . . 7134 1 263 . 1 1 56 56 VAL C C 13 175.7895 0.03 . . . . . . . . . . 7134 1 264 . 1 1 56 56 VAL CA C 13 62.1475 0.03 . . . . . . . . . . 7134 1 265 . 1 1 56 56 VAL HA H 1 4.1098 0.005 . . . . . . . . . . 7134 1 266 . 1 1 57 57 ALA H H 1 7.9829 0.005 . . . . . . . . . . 7134 1 267 . 1 1 57 57 ALA N N 15 125.4175 0.03 . . . . . . . . . . 7134 1 268 . 1 1 57 57 ALA C C 13 177.1771 0.03 . . . . . . . . . . 7134 1 269 . 1 1 57 57 ALA CA C 13 52.5298 0.03 . . . . . . . . . . 7134 1 270 . 1 1 57 57 ALA HA H 1 4.2518 0.005 . . . . . . . . . . 7134 1 271 . 1 1 58 58 ASN H H 1 8.3053 0.005 . . . . . . . . . . 7134 1 272 . 1 1 58 58 ASN N N 15 117.3418 0.03 . . . . . . . . . . 7134 1 273 . 1 1 58 58 ASN C C 13 173.8802 0.03 . . . . . . . . . . 7134 1 274 . 1 1 58 58 ASN CA C 13 53.0257 0.03 . . . . . . . . . . 7134 1 275 . 1 1 58 58 ASN HA H 1 4.6816 0.005 . . . . . . . . . . 7134 1 276 . 1 1 59 59 ASN H H 1 7.9526 0.005 . . . . . . . . . . 7134 1 277 . 1 1 59 59 ASN N N 15 123.6636 0.03 . . . . . . . . . . 7134 1 278 . 1 1 59 59 ASN CA C 13 54.6246 0.03 . . . . . . . . . . 7134 1 279 . 1 1 59 59 ASN HA H 1 4.4135 0.005 . . . . . . . . . . 7134 1 stop_ save_