data_5651 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5651 _Entry.Title ; Txk SH3 domain backbone assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-12-22 _Entry.Accession_date 2002-12-23 _Entry.Last_release_date 2003-08-07 _Entry.Original_release_date 2003-08-07 _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 Alain Laederach . . . 5651 2 Kendall Cradic . W . 5651 3 D. Fulton . Bruce . 5651 4 Amy Andreotti . H . 5651 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5651 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 61 5651 '1H chemical shifts' 66 5651 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 . . 2003-08-07 2002-12-22 original author . 5651 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5651 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22683847 _Citation.DOI . _Citation.PubMed_ID 12798690 _Citation.Full_citation . _Citation.Title ; Determinants of Intra Versus Intermolecular Self-association within the Regulatory Domains of Rlk and Itk ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 329 _Citation.Journal_issue 5 _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 1011 _Citation.Page_last 1020 _Citation.Year 2003 _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 Alain Laederach . . . 5651 1 2 Kendall Cradic . W. . 5651 1 3 D. Fulton . Bruce . 5651 1 4 Amy Andreotti . H. . 5651 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID dimerization 5651 1 Itk 5651 1 NMR 5651 1 'Resting Lymphocyte Kinase' 5651 1 Txk 5651 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Txk_or_Rlk _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Txk_or_Rlk _Assembly.Entry_ID 5651 _Assembly.ID 1 _Assembly.Name 'Txk SH3 domain' _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 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 2.7.1.112 _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 5651 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 'Txk SH3 domain' 1 $SH3 . . . native . . . . . 5651 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . Swissprot TXK_MOUSE . . . . . . 5651 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Txk or Rlk' abbreviation 5651 1 'Txk SH3 domain' system 5651 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SH3 _Entity.Sf_category entity _Entity.Sf_framecode SH3 _Entity.Entry_ID 5651 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Resting Lymphocyte Kinase' _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 ; GSPDERIQVKALYDFLPREP GNLALKRAEEYLILERCDPH WWKARDRFGNEGLIPSNYVT ENRLA ; _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 65 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _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 DBJ BAA07900 . "protein tyrosine kinase [Mus musculus]" . . . . . 96.92 527 100.00 100.00 9.78e-37 . . . . 5651 1 2 no GB AAA67039 . "resting lymphocyte kinase [Mus cookii]" . . . . . 96.92 527 100.00 100.00 1.16e-35 . . . . 5651 1 3 no GB AAA86698 . "TXK [Mus musculus]" . . . . . 96.92 527 100.00 100.00 1.16e-35 . . . . 5651 1 4 no GB AAC52264 . "Txk [Mus musculus]" . . . . . 96.92 527 100.00 100.00 1.16e-35 . . . . 5651 1 5 no GB AAI20553 . "TXK tyrosine kinase [Mus musculus]" . . . . . 96.92 527 100.00 100.00 1.06e-36 . . . . 5651 1 6 no GB AAI37711 . "TXK tyrosine kinase [Mus musculus]" . . . . . 96.92 527 100.00 100.00 1.16e-35 . . . . 5651 1 7 no REF NP_001116226 . "tyrosine-protein kinase TXK isoform 1 [Mus musculus]" . . . . . 96.92 527 100.00 100.00 1.16e-35 . . . . 5651 1 8 no REF NP_001276423 . "tyrosine-protein kinase TXK isoform 3 [Mus musculus]" . . . . . 70.77 505 100.00 100.00 1.95e-24 . . . . 5651 1 9 no REF NP_001276424 . "tyrosine-protein kinase TXK isoform 4 [Mus musculus]" . . . . . 96.92 473 100.00 100.00 1.40e-35 . . . . 5651 1 10 no REF NP_038726 . "tyrosine-protein kinase TXK isoform 2 [Mus musculus]" . . . . . 96.92 527 100.00 100.00 1.16e-35 . . . . 5651 1 11 no SP P42682 . "RecName: Full=Tyrosine-protein kinase TXK; AltName: Full=PTK-RL-18; AltName: Full=Resting lymphocyte kinase [Mus musculus]" . . . . . 96.92 527 100.00 100.00 1.16e-35 . . . . 5651 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Resting Lymphocyte Kinase' common 5651 1 Txk/Rlk abbreviation 5651 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 79 GLY . 5651 1 2 80 SER . 5651 1 3 81 PRO . 5651 1 4 82 ASP . 5651 1 5 83 GLU . 5651 1 6 84 ARG . 5651 1 7 85 ILE . 5651 1 8 86 GLN . 5651 1 9 87 VAL . 5651 1 10 88 LYS . 5651 1 11 89 ALA . 5651 1 12 90 LEU . 5651 1 13 91 TYR . 5651 1 14 92 ASP . 5651 1 15 93 PHE . 5651 1 16 94 LEU . 5651 1 17 95 PRO . 5651 1 18 96 ARG . 5651 1 19 97 GLU . 5651 1 20 98 PRO . 5651 1 21 99 GLY . 5651 1 22 100 ASN . 5651 1 23 101 LEU . 5651 1 24 102 ALA . 5651 1 25 103 LEU . 5651 1 26 104 LYS . 5651 1 27 105 ARG . 5651 1 28 106 ALA . 5651 1 29 107 GLU . 5651 1 30 108 GLU . 5651 1 31 109 TYR . 5651 1 32 110 LEU . 5651 1 33 111 ILE . 5651 1 34 112 LEU . 5651 1 35 113 GLU . 5651 1 36 114 ARG . 5651 1 37 115 CYS . 5651 1 38 116 ASP . 5651 1 39 117 PRO . 5651 1 40 118 HIS . 5651 1 41 119 TRP . 5651 1 42 120 TRP . 5651 1 43 121 LYS . 5651 1 44 122 ALA . 5651 1 45 123 ARG . 5651 1 46 124 ASP . 5651 1 47 125 ARG . 5651 1 48 126 PHE . 5651 1 49 127 GLY . 5651 1 50 128 ASN . 5651 1 51 129 GLU . 5651 1 52 130 GLY . 5651 1 53 131 LEU . 5651 1 54 132 ILE . 5651 1 55 133 PRO . 5651 1 56 134 SER . 5651 1 57 135 ASN . 5651 1 58 136 TYR . 5651 1 59 137 VAL . 5651 1 60 138 THR . 5651 1 61 139 GLU . 5651 1 62 140 ASN . 5651 1 63 141 ARG . 5651 1 64 142 LEU . 5651 1 65 143 ALA . 5651 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 5651 1 . SER 2 2 5651 1 . PRO 3 3 5651 1 . ASP 4 4 5651 1 . GLU 5 5 5651 1 . ARG 6 6 5651 1 . ILE 7 7 5651 1 . GLN 8 8 5651 1 . VAL 9 9 5651 1 . LYS 10 10 5651 1 . ALA 11 11 5651 1 . LEU 12 12 5651 1 . TYR 13 13 5651 1 . ASP 14 14 5651 1 . PHE 15 15 5651 1 . LEU 16 16 5651 1 . PRO 17 17 5651 1 . ARG 18 18 5651 1 . GLU 19 19 5651 1 . PRO 20 20 5651 1 . GLY 21 21 5651 1 . ASN 22 22 5651 1 . LEU 23 23 5651 1 . ALA 24 24 5651 1 . LEU 25 25 5651 1 . LYS 26 26 5651 1 . ARG 27 27 5651 1 . ALA 28 28 5651 1 . GLU 29 29 5651 1 . GLU 30 30 5651 1 . TYR 31 31 5651 1 . LEU 32 32 5651 1 . ILE 33 33 5651 1 . LEU 34 34 5651 1 . GLU 35 35 5651 1 . ARG 36 36 5651 1 . CYS 37 37 5651 1 . ASP 38 38 5651 1 . PRO 39 39 5651 1 . HIS 40 40 5651 1 . TRP 41 41 5651 1 . TRP 42 42 5651 1 . LYS 43 43 5651 1 . ALA 44 44 5651 1 . ARG 45 45 5651 1 . ASP 46 46 5651 1 . ARG 47 47 5651 1 . PHE 48 48 5651 1 . GLY 49 49 5651 1 . ASN 50 50 5651 1 . GLU 51 51 5651 1 . GLY 52 52 5651 1 . LEU 53 53 5651 1 . ILE 54 54 5651 1 . PRO 55 55 5651 1 . SER 56 56 5651 1 . ASN 57 57 5651 1 . TYR 58 58 5651 1 . VAL 59 59 5651 1 . THR 60 60 5651 1 . GLU 61 61 5651 1 . ASN 62 62 5651 1 . ARG 63 63 5651 1 . LEU 64 64 5651 1 . ALA 65 65 5651 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 5651 _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 $SH3 . Eukaryota . . 'Mus musculus' Mouse . . Metazoa 10090 Mus musculus . . . . . . . . . . . . . . . . . . . . . 5651 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 5651 _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 $SH3 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5651 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5651 _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 'Resting Lymphocyte Kinase' '[U-95% 15N]' . . 1 $SH3 . . 1.0 . . mM . . . . 5651 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5651 _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 pH 7.4 0.1 n/a 5651 1 temperature 298 1 K 5651 1 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 5651 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5651 _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 DMX . 500 . . . 5651 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 5651 _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 '1H-15N Noesy' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5651 1 2 '1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5651 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5651 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N Noesy' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5651 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5651 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5651 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5651 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5651 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 5651 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 8 8 GLN N N 15 118.502 . . 1 . . . . 86 . . . 5651 1 2 . 1 1 8 8 GLN H H 1 7.611 . . 1 . . . . 86 . . . 5651 1 3 . 1 1 8 8 GLN NE2 N 15 108.619 . . 1 . . . . 86 . . . 5651 1 4 . 1 1 8 8 GLN HE21 H 1 6.656 . . 2 . . . . 86 . . . 5651 1 5 . 1 1 8 8 GLN HE22 H 1 6.632 . . 2 . . . . 86 . . . 5651 1 6 . 1 1 9 9 VAL N N 15 125.533 . . 1 . . . . 87 . . . 5651 1 7 . 1 1 9 9 VAL H H 1 8.403 . . 1 . . . . 87 . . . 5651 1 8 . 1 1 10 10 LYS N N 15 119.185 . . 1 . . . . 88 . . . 5651 1 9 . 1 1 10 10 LYS H H 1 8.170 . . 1 . . . . 88 . . . 5651 1 10 . 1 1 11 11 ALA N N 15 119.740 . . 1 . . . . 89 . . . 5651 1 11 . 1 1 11 11 ALA H H 1 8.892 . . 1 . . . . 89 . . . 5651 1 12 . 1 1 12 12 LEU N N 15 125.687 . . 1 . . . . 90 . . . 5651 1 13 . 1 1 12 12 LEU H H 1 9.378 . . 1 . . . . 90 . . . 5651 1 14 . 1 1 13 13 TYR N N 15 111.851 . . 1 . . . . 91 . . . 5651 1 15 . 1 1 13 13 TYR H H 1 6.862 . . 1 . . . . 91 . . . 5651 1 16 . 1 1 14 14 ASP N N 15 117.403 . . 1 . . . . 92 . . . 5651 1 17 . 1 1 14 14 ASP H H 1 8.297 . . 1 . . . . 92 . . . 5651 1 18 . 1 1 15 15 PHE N N 15 120.791 . . 1 . . . . 93 . . . 5651 1 19 . 1 1 15 15 PHE H H 1 8.301 . . 1 . . . . 93 . . . 5651 1 20 . 1 1 16 16 LEU N N 15 119.454 . . 1 . . . . 94 . . . 5651 1 21 . 1 1 16 16 LEU H H 1 7.774 . . 1 . . . . 94 . . . 5651 1 22 . 1 1 18 18 ARG N N 15 124.341 . . 1 . . . . 96 . . . 5651 1 23 . 1 1 18 18 ARG H H 1 8.003 . . 1 . . . . 96 . . . 5651 1 24 . 1 1 19 19 GLU N N 15 121.945 . . 1 . . . . 97 . . . 5651 1 25 . 1 1 19 19 GLU H H 1 7.789 . . 1 . . . . 97 . . . 5651 1 26 . 1 1 21 21 GLY N N 15 123.316 . . 1 . . . . 99 . . . 5651 1 27 . 1 1 21 21 GLY H H 1 8.246 . . 1 . . . . 99 . . . 5651 1 28 . 1 1 22 22 ASN N N 15 124.687 . . 1 . . . . 100 . . . 5651 1 29 . 1 1 22 22 ASN H H 1 8.553 . . 1 . . . . 100 . . . 5651 1 30 . 1 1 22 22 ASN ND2 N 15 111.043 . . 1 . . . . 100 . . . 5651 1 31 . 1 1 22 22 ASN HD21 H 1 7.417 . . 2 . . . . 100 . . . 5651 1 32 . 1 1 22 22 ASN HD22 H 1 6.742 . . 2 . . . . 100 . . . 5651 1 33 . 1 1 23 23 LEU N N 15 115.012 . . 1 . . . . 101 . . . 5651 1 34 . 1 1 23 23 LEU H H 1 9.011 . . 1 . . . . 101 . . . 5651 1 35 . 1 1 24 24 ALA N N 15 118.885 . . 1 . . . . 102 . . . 5651 1 36 . 1 1 24 24 ALA H H 1 8.732 . . 1 . . . . 102 . . . 5651 1 37 . 1 1 25 25 LEU N N 15 123.451 . . 1 . . . . 103 . . . 5651 1 38 . 1 1 25 25 LEU H H 1 8.646 . . 1 . . . . 103 . . . 5651 1 39 . 1 1 26 26 LYS N N 15 121.102 . . 1 . . . . 104 . . . 5651 1 40 . 1 1 26 26 LYS H H 1 8.019 . . 1 . . . . 104 . . . 5651 1 41 . 1 1 27 27 ARG N N 15 126.841 . . 1 . . . . 105 . . . 5651 1 42 . 1 1 27 27 ARG H H 1 9.144 . . 1 . . . . 105 . . . 5651 1 43 . 1 1 28 28 ALA N N 15 122.245 . . 1 . . . . 106 . . . 5651 1 44 . 1 1 28 28 ALA H H 1 8.298 . . 1 . . . . 106 . . . 5651 1 45 . 1 1 29 29 GLU N N 15 122.248 . . 1 . . . . 107 . . . 5651 1 46 . 1 1 29 29 GLU H H 1 8.904 . . 1 . . . . 107 . . . 5651 1 47 . 1 1 30 30 GLU N N 15 118.502 . . 1 . . . . 108 . . . 5651 1 48 . 1 1 30 30 GLU H H 1 7.611 . . 1 . . . . 108 . . . 5651 1 49 . 1 1 31 31 TYR N N 15 121.127 . . 1 . . . . 109 . . . 5651 1 50 . 1 1 31 31 TYR H H 1 8.912 . . 1 . . . . 109 . . . 5651 1 51 . 1 1 32 32 LEU N N 15 115.572 . . 1 . . . . 110 . . . 5651 1 52 . 1 1 32 32 LEU H H 1 8.633 . . 1 . . . . 110 . . . 5651 1 53 . 1 1 33 33 ILE N N 15 130.998 . . 1 . . . . 111 . . . 5651 1 54 . 1 1 33 33 ILE H H 1 8.263 . . 1 . . . . 111 . . . 5651 1 55 . 1 1 34 34 LEU N N 15 124.983 . . 1 . . . . 112 . . . 5651 1 56 . 1 1 34 34 LEU H H 1 8.603 . . 1 . . . . 112 . . . 5651 1 57 . 1 1 35 35 GLU N N 15 122.209 . . 1 . . . . 113 . . . 5651 1 58 . 1 1 35 35 GLU H H 1 8.488 . . 1 . . . . 113 . . . 5651 1 59 . 1 1 36 36 ARG N N 15 124.937 . . 1 . . . . 114 . . . 5651 1 60 . 1 1 36 36 ARG H H 1 8.949 . . 1 . . . . 114 . . . 5651 1 61 . 1 1 37 37 CYS N N 15 118.946 . . 1 . . . . 115 . . . 5651 1 62 . 1 1 37 37 CYS H H 1 8.215 . . 1 . . . . 115 . . . 5651 1 63 . 1 1 38 38 ASP N N 15 126.222 . . 1 . . . . 116 . . . 5651 1 64 . 1 1 38 38 ASP H H 1 8.884 . . 1 . . . . 116 . . . 5651 1 65 . 1 1 40 40 HIS N N 15 116.321 . . 1 . . . . 118 . . . 5651 1 66 . 1 1 40 40 HIS H H 1 8.787 . . 1 . . . . 118 . . . 5651 1 67 . 1 1 41 41 TRP N N 15 122.440 . . 1 . . . . 119 . . . 5651 1 68 . 1 1 41 41 TRP H H 1 8.398 . . 1 . . . . 119 . . . 5651 1 69 . 1 1 41 41 TRP NE1 N 15 128.399 . . 1 . . . . 119 . . . 5651 1 70 . 1 1 41 41 TRP HE1 H 1 9.995 . . 2 . . . . 119 . . . 5651 1 71 . 1 1 42 42 TRP N N 15 124.528 . . 1 . . . . 120 . . . 5651 1 72 . 1 1 42 42 TRP H H 1 9.077 . . 1 . . . . 120 . . . 5651 1 73 . 1 1 42 42 TRP NE1 N 15 128.672 . . 1 . . . . 120 . . . 5651 1 74 . 1 1 42 42 TRP HE1 H 1 9.497 . . 2 . . . . 120 . . . 5651 1 75 . 1 1 43 43 LYS N N 15 123.022 . . 1 . . . . 121 . . . 5651 1 76 . 1 1 43 43 LYS H H 1 8.914 . . 1 . . . . 121 . . . 5651 1 77 . 1 1 44 44 ALA N N 15 131.440 . . 1 . . . . 122 . . . 5651 1 78 . 1 1 44 44 ALA H H 1 9.473 . . 1 . . . . 122 . . . 5651 1 79 . 1 1 45 45 ARG N N 15 118.800 . . 1 . . . . 123 . . . 5651 1 80 . 1 1 45 45 ARG H H 1 9.148 . . 1 . . . . 123 . . . 5651 1 81 . 1 1 46 46 ASP N N 15 126.528 . . 1 . . . . 124 . . . 5651 1 82 . 1 1 46 46 ASP H H 1 9.070 . . 1 . . . . 124 . . . 5651 1 83 . 1 1 47 47 ARG N N 15 116.486 . . 1 . . . . 125 . . . 5651 1 84 . 1 1 47 47 ARG H H 1 8.848 . . 1 . . . . 125 . . . 5651 1 85 . 1 1 48 48 PHE N N 15 120.096 . . 1 . . . . 126 . . . 5651 1 86 . 1 1 48 48 PHE H H 1 8.134 . . 1 . . . . 126 . . . 5651 1 87 . 1 1 49 49 GLY N N 15 107.713 . . 1 . . . . 127 . . . 5651 1 88 . 1 1 49 49 GLY H H 1 8.121 . . 1 . . . . 127 . . . 5651 1 89 . 1 1 50 50 ASN N N 15 121.872 . . 1 . . . . 128 . . . 5651 1 90 . 1 1 50 50 ASN H H 1 8.926 . . 1 . . . . 128 . . . 5651 1 91 . 1 1 50 50 ASN ND2 N 15 120.237 . . 1 . . . . 128 . . . 5651 1 92 . 1 1 50 50 ASN HD21 H 1 9.256 . . 2 . . . . 128 . . . 5651 1 93 . 1 1 50 50 ASN HD22 H 1 7.337 . . 2 . . . . 128 . . . 5651 1 94 . 1 1 51 51 GLU N N 15 118.564 . . 1 . . . . 129 . . . 5651 1 95 . 1 1 51 51 GLU H H 1 8.637 . . 1 . . . . 129 . . . 5651 1 96 . 1 1 52 52 GLY N N 15 107.046 . . 1 . . . . 130 . . . 5651 1 97 . 1 1 52 52 GLY H H 1 8.657 . . 1 . . . . 130 . . . 5651 1 98 . 1 1 53 53 LEU N N 15 119.908 . . 1 . . . . 131 . . . 5651 1 99 . 1 1 53 53 LEU H H 1 8.703 . . 1 . . . . 131 . . . 5651 1 100 . 1 1 54 54 ILE N N 15 115.274 . . 1 . . . . 132 . . . 5651 1 101 . 1 1 54 54 ILE H H 1 9.626 . . 1 . . . . 132 . . . 5651 1 102 . 1 1 56 56 SER N N 15 121.061 . . 1 . . . . 134 . . . 5651 1 103 . 1 1 56 56 SER H H 1 8.205 . . 1 . . . . 134 . . . 5651 1 104 . 1 1 57 57 ASN N N 15 114.915 . . 1 . . . . 135 . . . 5651 1 105 . 1 1 57 57 ASN H H 1 7.997 . . 1 . . . . 135 . . . 5651 1 106 . 1 1 57 57 ASN ND2 N 15 111.859 . . 1 . . . . 135 . . . 5651 1 107 . 1 1 57 57 ASN HD21 H 1 7.574 . . 2 . . . . 135 . . . 5651 1 108 . 1 1 57 57 ASN HD22 H 1 6.862 . . 2 . . . . 135 . . . 5651 1 109 . 1 1 58 58 TYR N N 15 119.255 . . 1 . . . . 136 . . . 5651 1 110 . 1 1 58 58 TYR H H 1 7.743 . . 1 . . . . 136 . . . 5651 1 111 . 1 1 59 59 VAL N N 15 109.227 . . 1 . . . . 137 . . . 5651 1 112 . 1 1 59 59 VAL H H 1 7.153 . . 1 . . . . 137 . . . 5651 1 113 . 1 1 60 60 THR N N 15 112.507 . . 1 . . . . 138 . . . 5651 1 114 . 1 1 60 60 THR H H 1 8.551 . . 1 . . . . 138 . . . 5651 1 115 . 1 1 61 61 GLU N N 15 115.595 . . 1 . . . . 139 . . . 5651 1 116 . 1 1 61 61 GLU H H 1 7.507 . . 1 . . . . 139 . . . 5651 1 117 . 1 1 62 62 ASN N N 15 122.045 . . 1 . . . . 140 . . . 5651 1 118 . 1 1 62 62 ASN H H 1 8.667 . . 1 . . . . 140 . . . 5651 1 119 . 1 1 62 62 ASN ND2 N 15 111.471 . . 1 . . . . 140 . . . 5651 1 120 . 1 1 62 62 ASN HD21 H 1 7.472 . . 2 . . . . 140 . . . 5651 1 121 . 1 1 62 62 ASN HD22 H 1 6.654 . . 2 . . . . 140 . . . 5651 1 122 . 1 1 63 63 ARG N N 15 123.492 . . 1 . . . . 141 . . . 5651 1 123 . 1 1 63 63 ARG H H 1 8.608 . . 1 . . . . 141 . . . 5651 1 124 . 1 1 64 64 LEU N N 15 124.281 . . 1 . . . . 142 . . . 5651 1 125 . 1 1 64 64 LEU H H 1 9.174 . . 1 . . . . 142 . . . 5651 1 126 . 1 1 65 65 ALA N N 15 129.907 . . 1 . . . . 143 . . . 5651 1 127 . 1 1 65 65 ALA H H 1 7.721 . . 1 . . . . 143 . . . 5651 1 stop_ save_