data_52420 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52420 _Entry.Title ; Neh4ex backbone chemical shifts ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-22 _Entry.Accession_date 2024-04-22 _Entry.Last_release_date 2024-04-24 _Entry.Original_release_date 2024-04-24 _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 'Chemical shift assignments of Neh4ex (residues 99-160 of human Nrf2)' _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 Nadun Karunatilleke . . . . 52420 2 Wing-Yiu Choy . . . . 52420 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52420 heteronucl_NOEs 1 52420 heteronucl_T1_relaxation 1 52420 heteronucl_T1rho_relaxation 1 52420 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 121 52420 '15N chemical shifts' 55 52420 '1H chemical shifts' 55 52420 'T1 relaxation values' 47 52420 'T1rho relaxation values' 47 52420 'heteronuclear NOE values' 46 52420 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 . . 2024-08-20 . original BMRB . 52420 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52421 'Neh5ex, residues 155-220 of human Nrf2' 52420 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52420 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39150085 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular basis of the interactions between the disordered Neh4 and Neh5 domains of Nrf2 and CBP/p300 in oxidative stress response ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 33 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 e5137 _Citation.Page_last e5137 _Citation.Year 2024 _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 Nadun Karunatilleke . . . . 52420 1 2 Anne Brickenden . . . . 52420 1 3 Wing-Yiu Choy . . . . 52420 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52420 _Assembly.ID 1 _Assembly.Name Neh4ex _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 Neh4ex 1 $entity_1 . . yes native no no . . . 52420 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52420 _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 ; GSANYSQVAHIPKSDALYFD DCMQLLAQTFPFVDDNEVSS ATFQSLVPDIPGHIESPVFI ATN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 99-160 of human Nrf2' _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 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . 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 . GLY . 52420 1 2 99 SER . 52420 1 3 100 ALA . 52420 1 4 101 ASN . 52420 1 5 102 TYR . 52420 1 6 103 SER . 52420 1 7 104 GLN . 52420 1 8 105 VAL . 52420 1 9 106 ALA . 52420 1 10 107 HIS . 52420 1 11 108 ILE . 52420 1 12 109 PRO . 52420 1 13 110 LYS . 52420 1 14 111 SER . 52420 1 15 112 ASP . 52420 1 16 113 ALA . 52420 1 17 114 LEU . 52420 1 18 115 TYR . 52420 1 19 116 PHE . 52420 1 20 117 ASP . 52420 1 21 118 ASP . 52420 1 22 119 CYS . 52420 1 23 120 MET . 52420 1 24 121 GLN . 52420 1 25 122 LEU . 52420 1 26 123 LEU . 52420 1 27 124 ALA . 52420 1 28 125 GLN . 52420 1 29 126 THR . 52420 1 30 127 PHE . 52420 1 31 128 PRO . 52420 1 32 129 PHE . 52420 1 33 130 VAL . 52420 1 34 131 ASP . 52420 1 35 132 ASP . 52420 1 36 133 ASN . 52420 1 37 134 GLU . 52420 1 38 135 VAL . 52420 1 39 136 SER . 52420 1 40 137 SER . 52420 1 41 138 ALA . 52420 1 42 139 THR . 52420 1 43 140 PHE . 52420 1 44 141 GLN . 52420 1 45 142 SER . 52420 1 46 143 LEU . 52420 1 47 144 VAL . 52420 1 48 145 PRO . 52420 1 49 146 ASP . 52420 1 50 147 ILE . 52420 1 51 148 PRO . 52420 1 52 149 GLY . 52420 1 53 150 HIS . 52420 1 54 151 ILE . 52420 1 55 152 GLU . 52420 1 56 153 SER . 52420 1 57 154 PRO . 52420 1 58 155 VAL . 52420 1 59 156 PHE . 52420 1 60 157 ILE . 52420 1 61 158 ALA . 52420 1 62 159 THR . 52420 1 63 160 ASN . 52420 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 52420 1 . SER 2 2 52420 1 . ALA 3 3 52420 1 . ASN 4 4 52420 1 . TYR 5 5 52420 1 . SER 6 6 52420 1 . GLN 7 7 52420 1 . VAL 8 8 52420 1 . ALA 9 9 52420 1 . HIS 10 10 52420 1 . ILE 11 11 52420 1 . PRO 12 12 52420 1 . LYS 13 13 52420 1 . SER 14 14 52420 1 . ASP 15 15 52420 1 . ALA 16 16 52420 1 . LEU 17 17 52420 1 . TYR 18 18 52420 1 . PHE 19 19 52420 1 . ASP 20 20 52420 1 . ASP 21 21 52420 1 . CYS 22 22 52420 1 . MET 23 23 52420 1 . GLN 24 24 52420 1 . LEU 25 25 52420 1 . LEU 26 26 52420 1 . ALA 27 27 52420 1 . GLN 28 28 52420 1 . THR 29 29 52420 1 . PHE 30 30 52420 1 . PRO 31 31 52420 1 . PHE 32 32 52420 1 . VAL 33 33 52420 1 . ASP 34 34 52420 1 . ASP 35 35 52420 1 . ASN 36 36 52420 1 . GLU 37 37 52420 1 . VAL 38 38 52420 1 . SER 39 39 52420 1 . SER 40 40 52420 1 . ALA 41 41 52420 1 . THR 42 42 52420 1 . PHE 43 43 52420 1 . GLN 44 44 52420 1 . SER 45 45 52420 1 . LEU 46 46 52420 1 . VAL 47 47 52420 1 . PRO 48 48 52420 1 . ASP 49 49 52420 1 . ILE 50 50 52420 1 . PRO 51 51 52420 1 . GLY 52 52 52420 1 . HIS 53 53 52420 1 . ILE 54 54 52420 1 . GLU 55 55 52420 1 . SER 56 56 52420 1 . PRO 57 57 52420 1 . VAL 58 58 52420 1 . PHE 59 59 52420 1 . ILE 60 60 52420 1 . ALA 61 61 52420 1 . THR 62 62 52420 1 . ASN 63 63 52420 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 52420 _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 . . . . . . . . . . . . . 52420 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 52420 _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 . . . 52420 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52420 _Sample.ID 1 _Sample.Name 13C-15N-Neh4ex _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N, 13C-labeled Neh4ex (280 uM) protein samples in 20 mM MES and 1 mM DTT at pH 6.5' _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 Neh4ex '[U-13C; U-15N]' . . 1 $entity_1 . . 280 . . uM . . . . 52420 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 52420 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 52420 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52420 _Sample.ID 2 _Sample.Name 15N-Neh4ex _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N-labeled Neh4ex (300 uM) protein samples in 20 mM MES and 1 mM DTT at pH 6.5' _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 Neh4ex [U-15N] . . 1 $entity_1 . . 300 . . uM . . . . 52420 2 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 52420 2 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 52420 2 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 52420 _Sample_condition_list.ID 1 _Sample_condition_list.Name 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' 20 . mM 52420 1 pH 6.5 . pH 52420 1 pressure 1 . atm 52420 1 temperature 298 . K 52420 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52420 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52420 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52420 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Peak intensity measurements' . 52420 2 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 52420 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian Inova 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 52420 _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 HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52420 1 2 '3D CBCA(CO)NH' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52420 1 3 '3D C(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52420 1 4 '1H-15N heteronoe' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52420 1 5 'T1/R1 relaxation' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52420 1 6 'T1rho/R1rho relaxation' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52420 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 52420 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.2514495 . . . . . 52420 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52420 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.1013291 . . . . . 52420 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52420 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Neh4ex_chemical_shifts _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 HNCACB' . . . 52420 1 2 '3D CBCA(CO)NH' . . . 52420 1 3 '3D C(CO)NH' . . . 52420 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 . . 52420 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 2 2 SER CA C 13 58.32 0.1 . . . . . . . 99 SER CA . 52420 1 2 . 1 . 1 2 2 SER CB C 13 63.97 0.1 . . . . . . . 99 SER CB . 52420 1 3 . 1 . 1 3 3 ALA H H 1 8.48 0.01 . . . . . . . 100 ALA H . 52420 1 4 . 1 . 1 3 3 ALA CA C 13 52.57 0.1 . . . . . . . 100 ALA CA . 52420 1 5 . 1 . 1 3 3 ALA CB C 13 19.48 0.1 . . . . . . . 100 ALA CB . 52420 1 6 . 1 . 1 3 3 ALA N N 15 125.86 0.1 . . . . . . . 100 ALA N . 52420 1 7 . 1 . 1 4 4 ASN H H 1 8.30 0.01 . . . . . . . 101 ASN H . 52420 1 8 . 1 . 1 4 4 ASN CA C 13 53.11 0.1 . . . . . . . 101 ASN CA . 52420 1 9 . 1 . 1 4 4 ASN CB C 13 38.93 0.1 . . . . . . . 101 ASN CB . 52420 1 10 . 1 . 1 4 4 ASN N N 15 117.78 0.1 . . . . . . . 101 ASN N . 52420 1 11 . 1 . 1 5 5 TYR H H 1 8.13 0.01 . . . . . . . 102 TYR H . 52420 1 12 . 1 . 1 5 5 TYR CA C 13 57.97 0.1 . . . . . . . 102 TYR CA . 52420 1 13 . 1 . 1 5 5 TYR CB C 13 38.79 0.1 . . . . . . . 102 TYR CB . 52420 1 14 . 1 . 1 5 5 TYR N N 15 120.97 0.1 . . . . . . . 102 TYR N . 52420 1 15 . 1 . 1 6 6 SER H H 1 8.20 0.01 . . . . . . . 103 SER H . 52420 1 16 . 1 . 1 6 6 SER CA C 13 58.51 0.1 . . . . . . . 103 SER CA . 52420 1 17 . 1 . 1 6 6 SER CB C 13 63.85 0.1 . . . . . . . 103 SER CB . 52420 1 18 . 1 . 1 6 6 SER N N 15 117.01 0.1 . . . . . . . 103 SER N . 52420 1 19 . 1 . 1 7 7 GLN H H 1 8.31 0.01 . . . . . . . 104 GLN H . 52420 1 20 . 1 . 1 7 7 GLN CA C 13 56.08 0.1 . . . . . . . 104 GLN CA . 52420 1 21 . 1 . 1 7 7 GLN CB C 13 29.54 0.1 . . . . . . . 104 GLN CB . 52420 1 22 . 1 . 1 7 7 GLN N N 15 122.16 0.1 . . . . . . . 104 GLN N . 52420 1 23 . 1 . 1 8 8 VAL H H 1 8.01 0.01 . . . . . . . 105 VAL H . 52420 1 24 . 1 . 1 8 8 VAL CA C 13 62.30 0.1 . . . . . . . 105 VAL CA . 52420 1 25 . 1 . 1 8 8 VAL CB C 13 32.99 0.1 . . . . . . . 105 VAL CB . 52420 1 26 . 1 . 1 8 8 VAL N N 15 120.28 0.1 . . . . . . . 105 VAL N . 52420 1 27 . 1 . 1 9 9 ALA H H 1 8.26 0.01 . . . . . . . 106 ALA H . 52420 1 28 . 1 . 1 9 9 ALA CA C 13 52.44 0.1 . . . . . . . 106 ALA CA . 52420 1 29 . 1 . 1 9 9 ALA CB C 13 19.48 0.1 . . . . . . . 106 ALA CB . 52420 1 30 . 1 . 1 9 9 ALA N N 15 126.94 0.1 . . . . . . . 106 ALA N . 52420 1 31 . 1 . 1 10 10 HIS H H 1 8.31 0.01 . . . . . . . 107 HIS H . 52420 1 32 . 1 . 1 10 10 HIS CA C 13 55.54 0.1 . . . . . . . 107 HIS CA . 52420 1 33 . 1 . 1 10 10 HIS CB C 13 30.22 0.1 . . . . . . . 107 HIS CB . 52420 1 34 . 1 . 1 10 10 HIS N N 15 118.50 0.1 . . . . . . . 107 HIS N . 52420 1 35 . 1 . 1 11 11 ILE H H 1 8.09 0.01 . . . . . . . 108 ILE H . 52420 1 36 . 1 . 1 11 11 ILE CA C 13 58.58 0.1 . . . . . . . 108 ILE CA . 52420 1 37 . 1 . 1 11 11 ILE CB C 13 38.79 0.1 . . . . . . . 108 ILE CB . 52420 1 38 . 1 . 1 11 11 ILE N N 15 124.40 0.1 . . . . . . . 108 ILE N . 52420 1 39 . 1 . 1 12 12 PRO CA C 13 63.10 0.1 . . . . . . . 109 PRO CA . 52420 1 40 . 1 . 1 12 12 PRO CB C 13 32.13 0.1 . . . . . . . 109 PRO CB . 52420 1 41 . 1 . 1 13 13 LYS H H 1 8.41 0.01 . . . . . . . 110 LYS H . 52420 1 42 . 1 . 1 13 13 LYS CA C 13 56.56 0.1 . . . . . . . 110 LYS CA . 52420 1 43 . 1 . 1 13 13 LYS CB C 13 33.12 0.1 . . . . . . . 110 LYS CB . 52420 1 44 . 1 . 1 13 13 LYS N N 15 121.61 0.1 . . . . . . . 110 LYS N . 52420 1 45 . 1 . 1 14 14 SER H H 1 8.32 0.01 . . . . . . . 111 SER H . 52420 1 46 . 1 . 1 14 14 SER CA C 13 58.51 0.1 . . . . . . . 111 SER CA . 52420 1 47 . 1 . 1 14 14 SER CB C 13 63.85 0.1 . . . . . . . 111 SER CB . 52420 1 48 . 1 . 1 14 14 SER N N 15 116.52 0.1 . . . . . . . 111 SER N . 52420 1 49 . 1 . 1 15 15 ASP H H 1 8.32 0.01 . . . . . . . 112 ASP H . 52420 1 50 . 1 . 1 15 15 ASP CA C 13 55.95 0.1 . . . . . . . 112 ASP CA . 52420 1 51 . 1 . 1 15 15 ASP CB C 13 41.23 0.1 . . . . . . . 112 ASP CB . 52420 1 52 . 1 . 1 15 15 ASP N N 15 122.16 0.1 . . . . . . . 112 ASP N . 52420 1 53 . 1 . 1 16 16 ALA H H 1 8.06 0.01 . . . . . . . 113 ALA H . 52420 1 54 . 1 . 1 16 16 ALA CA C 13 52.91 0.1 . . . . . . . 113 ALA CA . 52420 1 55 . 1 . 1 16 16 ALA CB C 13 19.48 0.1 . . . . . . . 113 ALA CB . 52420 1 56 . 1 . 1 16 16 ALA N N 15 123.60 0.1 . . . . . . . 113 ALA N . 52420 1 57 . 1 . 1 17 17 LEU H H 1 8.07 0.01 . . . . . . . 114 LEU H . 52420 1 58 . 1 . 1 17 17 LEU CA C 13 55.41 0.1 . . . . . . . 114 LEU CA . 52420 1 59 . 1 . 1 17 17 LEU CB C 13 42.58 0.1 . . . . . . . 114 LEU CB . 52420 1 60 . 1 . 1 17 17 LEU N N 15 120.30 0.1 . . . . . . . 114 LEU N . 52420 1 61 . 1 . 1 18 18 TYR H H 1 7.93 0.01 . . . . . . . 115 TYR H . 52420 1 62 . 1 . 1 18 18 TYR CA C 13 57.77 0.1 . . . . . . . 115 TYR CA . 52420 1 63 . 1 . 1 18 18 TYR CB C 13 39.20 0.1 . . . . . . . 115 TYR CB . 52420 1 64 . 1 . 1 18 18 TYR N N 15 119.85 0.1 . . . . . . . 115 TYR N . 52420 1 65 . 1 . 1 19 19 PHE H H 1 8.02 0.01 . . . . . . . 116 PHE H . 52420 1 66 . 1 . 1 19 19 PHE CA C 13 57.64 0.1 . . . . . . . 116 PHE CA . 52420 1 67 . 1 . 1 19 19 PHE CB C 13 40.28 0.1 . . . . . . . 116 PHE CB . 52420 1 68 . 1 . 1 19 19 PHE N N 15 121.70 0.1 . . . . . . . 116 PHE N . 52420 1 69 . 1 . 1 20 20 ASP H H 1 8.19 0.01 . . . . . . . 117 ASP H . 52420 1 70 . 1 . 1 20 20 ASP CA C 13 54.47 0.1 . . . . . . . 117 ASP CA . 52420 1 71 . 1 . 1 20 20 ASP CB C 13 41.60 0.1 . . . . . . . 117 ASP CB . 52420 1 72 . 1 . 1 20 20 ASP N N 15 121.90 0.1 . . . . . . . 117 ASP N . 52420 1 73 . 1 . 1 21 21 ASP H H 1 8.28 0.01 . . . . . . . 118 ASP H . 52420 1 74 . 1 . 1 21 21 ASP CA C 13 54.80 0.1 . . . . . . . 118 ASP CA . 52420 1 75 . 1 . 1 21 21 ASP CB C 13 41.16 0.1 . . . . . . . 118 ASP CB . 52420 1 76 . 1 . 1 21 21 ASP N N 15 120.77 0.1 . . . . . . . 118 ASP N . 52420 1 77 . 1 . 1 22 22 CYS H H 1 8.35 0.01 . . . . . . . 119 CYS H . 52420 1 78 . 1 . 1 22 22 CYS CA C 13 59.80 0.1 . . . . . . . 119 CYS CA . 52420 1 79 . 1 . 1 22 22 CYS CB C 13 27.79 0.1 . . . . . . . 119 CYS CB . 52420 1 80 . 1 . 1 22 22 CYS N N 15 118.63 0.1 . . . . . . . 119 CYS N . 52420 1 81 . 1 . 1 23 23 MET H H 1 8.31 0.01 . . . . . . . 120 MET H . 52420 1 82 . 1 . 1 23 23 MET CA C 13 56.96 0.1 . . . . . . . 120 MET CA . 52420 1 83 . 1 . 1 23 23 MET CB C 13 30.22 0.1 . . . . . . . 120 MET CB . 52420 1 84 . 1 . 1 23 23 MET N N 15 120.86 0.1 . . . . . . . 120 MET N . 52420 1 85 . 1 . 1 24 24 GLN H H 1 8.23 0.01 . . . . . . . 121 GLN H . 52420 1 86 . 1 . 1 24 24 GLN CA C 13 54.32 0.1 . . . . . . . 121 GLN CA . 52420 1 87 . 1 . 1 24 24 GLN CB C 13 29.14 0.1 . . . . . . . 121 GLN CB . 52420 1 88 . 1 . 1 24 24 GLN N N 15 120.22 0.1 . . . . . . . 121 GLN N . 52420 1 89 . 1 . 1 25 25 LEU H H 1 8.09 0.01 . . . . . . . 122 LEU H . 52420 1 90 . 1 . 1 25 25 LEU CA C 13 55.62 0.1 . . . . . . . 122 LEU CA . 52420 1 91 . 1 . 1 25 25 LEU CB C 13 42.42 0.1 . . . . . . . 122 LEU CB . 52420 1 92 . 1 . 1 25 25 LEU N N 15 122.18 0.1 . . . . . . . 122 LEU N . 52420 1 93 . 1 . 1 26 26 LEU H H 1 8.08 0.01 . . . . . . . 123 LEU H . 52420 1 94 . 1 . 1 26 26 LEU CA C 13 55.62 0.1 . . . . . . . 123 LEU CA . 52420 1 95 . 1 . 1 26 26 LEU CB C 13 42.42 0.1 . . . . . . . 123 LEU CB . 52420 1 96 . 1 . 1 26 26 LEU N N 15 122.20 0.1 . . . . . . . 123 LEU N . 52420 1 97 . 1 . 1 27 27 ALA H H 1 8.10 0.01 . . . . . . . 124 ALA H . 52420 1 98 . 1 . 1 27 27 ALA CA C 13 52.77 0.1 . . . . . . . 124 ALA CA . 52420 1 99 . 1 . 1 27 27 ALA CB C 13 19.41 0.1 . . . . . . . 124 ALA CB . 52420 1 100 . 1 . 1 27 27 ALA N N 15 123.76 0.1 . . . . . . . 124 ALA N . 52420 1 101 . 1 . 1 28 28 GLN H H 1 8.15 0.01 . . . . . . . 125 GLN H . 52420 1 102 . 1 . 1 28 28 GLN CA C 13 55.88 0.1 . . . . . . . 125 GLN CA . 52420 1 103 . 1 . 1 28 28 GLN CB C 13 29.75 0.1 . . . . . . . 125 GLN CB . 52420 1 104 . 1 . 1 28 28 GLN N N 15 118.70 0.1 . . . . . . . 125 GLN N . 52420 1 105 . 1 . 1 29 29 THR H H 1 7.99 0.01 . . . . . . . 126 THR H . 52420 1 106 . 1 . 1 29 29 THR CA C 13 61.69 0.1 . . . . . . . 126 THR CA . 52420 1 107 . 1 . 1 29 29 THR CB C 13 70.06 0.1 . . . . . . . 126 THR CB . 52420 1 108 . 1 . 1 29 29 THR N N 15 114.84 0.1 . . . . . . . 126 THR N . 52420 1 109 . 1 . 1 30 30 PHE H H 1 8.24 0.01 . . . . . . . 127 PHE H . 52420 1 110 . 1 . 1 30 30 PHE CA C 13 55.48 0.1 . . . . . . . 127 PHE CA . 52420 1 111 . 1 . 1 30 30 PHE CB C 13 39.34 0.1 . . . . . . . 127 PHE CB . 52420 1 112 . 1 . 1 30 30 PHE N N 15 122.96 0.1 . . . . . . . 127 PHE N . 52420 1 113 . 1 . 1 31 31 PRO CA C 13 63.04 0.1 . . . . . . . 128 PRO CA . 52420 1 114 . 1 . 1 31 31 PRO CB C 13 31.77 0.1 . . . . . . . 128 PRO CB . 52420 1 115 . 1 . 1 32 32 PHE H H 1 8.16 0.01 . . . . . . . 129 PHE H . 52420 1 116 . 1 . 1 32 32 PHE CA C 13 57.77 0.1 . . . . . . . 129 PHE CA . 52420 1 117 . 1 . 1 32 32 PHE CB C 13 39.74 0.1 . . . . . . . 129 PHE CB . 52420 1 118 . 1 . 1 32 32 PHE N N 15 120.58 0.1 . . . . . . . 129 PHE N . 52420 1 119 . 1 . 1 33 33 VAL H H 1 8.01 0.01 . . . . . . . 130 VAL H . 52420 1 120 . 1 . 1 33 33 VAL CA C 13 61.82 0.1 . . . . . . . 130 VAL CA . 52420 1 121 . 1 . 1 33 33 VAL CB C 13 33.46 0.1 . . . . . . . 130 VAL CB . 52420 1 122 . 1 . 1 33 33 VAL N N 15 123.02 0.1 . . . . . . . 130 VAL N . 52420 1 123 . 1 . 1 34 34 ASP H H 1 8.33 0.01 . . . . . . . 131 ASP H . 52420 1 124 . 1 . 1 34 34 ASP CA C 13 54.12 0.1 . . . . . . . 131 ASP CA . 52420 1 125 . 1 . 1 34 34 ASP CB C 13 41.70 0.1 . . . . . . . 131 ASP CB . 52420 1 126 . 1 . 1 34 34 ASP N N 15 124.52 0.1 . . . . . . . 131 ASP N . 52420 1 127 . 1 . 1 35 35 ASP H H 1 8.35 0.01 . . . . . . . 132 ASP H . 52420 1 128 . 1 . 1 35 35 ASP CA C 13 54.53 0.1 . . . . . . . 132 ASP CA . 52420 1 129 . 1 . 1 35 35 ASP CB C 13 41.29 0.1 . . . . . . . 132 ASP CB . 52420 1 130 . 1 . 1 35 35 ASP N N 15 121.89 0.1 . . . . . . . 132 ASP N . 52420 1 131 . 1 . 1 36 36 ASN H H 1 8.46 0.01 . . . . . . . 133 ASN H . 52420 1 132 . 1 . 1 36 36 ASN CA C 13 53.92 0.1 . . . . . . . 133 ASN CA . 52420 1 133 . 1 . 1 36 36 ASN CB C 13 39.27 0.1 . . . . . . . 133 ASN CB . 52420 1 134 . 1 . 1 36 36 ASN N N 15 118.64 0.1 . . . . . . . 133 ASN N . 52420 1 135 . 1 . 1 37 37 GLU H H 1 8.29 0.01 . . . . . . . 134 GLU H . 52420 1 136 . 1 . 1 37 37 GLU CA C 13 56.89 0.1 . . . . . . . 134 GLU CA . 52420 1 137 . 1 . 1 37 37 GLU CB C 13 30.22 0.1 . . . . . . . 134 GLU CB . 52420 1 138 . 1 . 1 37 37 GLU N N 15 120.93 0.1 . . . . . . . 134 GLU N . 52420 1 139 . 1 . 1 38 38 VAL H H 1 8.12 0.01 . . . . . . . 135 VAL H . 52420 1 140 . 1 . 1 38 38 VAL CA C 13 62.77 0.1 . . . . . . . 135 VAL CA . 52420 1 141 . 1 . 1 38 38 VAL CB C 13 32.72 0.1 . . . . . . . 135 VAL CB . 52420 1 142 . 1 . 1 38 38 VAL N N 15 120.97 0.1 . . . . . . . 135 VAL N . 52420 1 143 . 1 . 1 39 39 SER H H 1 8.38 0.01 . . . . . . . 136 SER H . 52420 1 144 . 1 . 1 39 39 SER CA C 13 58.51 0.1 . . . . . . . 136 SER CA . 52420 1 145 . 1 . 1 39 39 SER CB C 13 63.64 0.1 . . . . . . . 136 SER CB . 52420 1 146 . 1 . 1 39 39 SER N N 15 118.99 0.1 . . . . . . . 136 SER N . 52420 1 147 . 1 . 1 40 40 SER H H 1 8.36 0.01 . . . . . . . 137 SER H . 52420 1 148 . 1 . 1 40 40 SER CA C 13 58.65 0.1 . . . . . . . 137 SER CA . 52420 1 149 . 1 . 1 40 40 SER CB C 13 63.71 0.1 . . . . . . . 137 SER CB . 52420 1 150 . 1 . 1 40 40 SER N N 15 118.15 0.1 . . . . . . . 137 SER N . 52420 1 151 . 1 . 1 41 41 ALA H H 1 8.27 0.01 . . . . . . . 138 ALA H . 52420 1 152 . 1 . 1 41 41 ALA CA C 13 53.04 0.1 . . . . . . . 138 ALA CA . 52420 1 153 . 1 . 1 41 41 ALA CB C 13 19.41 0.1 . . . . . . . 138 ALA CB . 52420 1 154 . 1 . 1 41 41 ALA N N 15 125.65 0.1 . . . . . . . 138 ALA N . 52420 1 155 . 1 . 1 42 42 THR H H 1 7.99 0.01 . . . . . . . 139 THR H . 52420 1 156 . 1 . 1 42 42 THR CA C 13 62.23 0.1 . . . . . . . 139 THR CA . 52420 1 157 . 1 . 1 42 42 THR CB C 13 69.72 0.1 . . . . . . . 139 THR CB . 52420 1 158 . 1 . 1 42 42 THR N N 15 112.61 0.1 . . . . . . . 139 THR N . 52420 1 159 . 1 . 1 43 43 PHE H H 1 8.12 0.01 . . . . . . . 140 PHE H . 52420 1 160 . 1 . 1 43 43 PHE CA C 13 58.24 0.1 . . . . . . . 140 PHE CA . 52420 1 161 . 1 . 1 43 43 PHE CB C 13 39.67 0.1 . . . . . . . 140 PHE CB . 52420 1 162 . 1 . 1 43 43 PHE N N 15 122.27 0.1 . . . . . . . 140 PHE N . 52420 1 163 . 1 . 1 44 44 GLN H H 1 8.20 0.01 . . . . . . . 141 GLN H . 52420 1 164 . 1 . 1 44 44 GLN CA C 13 56.08 0.1 . . . . . . . 141 GLN CA . 52420 1 165 . 1 . 1 44 44 GLN CB C 13 29.81 0.1 . . . . . . . 141 GLN CB . 52420 1 166 . 1 . 1 44 44 GLN N N 15 121.99 0.1 . . . . . . . 141 GLN N . 52420 1 167 . 1 . 1 45 45 SER H H 1 8.24 0.01 . . . . . . . 142 SER H . 52420 1 168 . 1 . 1 45 45 SER CA C 13 58.37 0.1 . . . . . . . 142 SER CA . 52420 1 169 . 1 . 1 45 45 SER CB C 13 63.71 0.1 . . . . . . . 142 SER CB . 52420 1 170 . 1 . 1 45 45 SER N N 15 117.04 0.1 . . . . . . . 142 SER N . 52420 1 171 . 1 . 1 46 46 LEU H H 1 8.27 0.01 . . . . . . . 143 LEU H . 52420 1 172 . 1 . 1 46 46 LEU CA C 13 55.21 0.1 . . . . . . . 143 LEU CA . 52420 1 173 . 1 . 1 46 46 LEU CB C 13 42.51 0.1 . . . . . . . 143 LEU CB . 52420 1 174 . 1 . 1 46 46 LEU N N 15 124.28 0.1 . . . . . . . 143 LEU N . 52420 1 175 . 1 . 1 47 47 VAL H H 1 8.14 0.01 . . . . . . . 144 VAL H . 52420 1 176 . 1 . 1 47 47 VAL CA C 13 59.80 0.1 . . . . . . . 144 VAL CA . 52420 1 177 . 1 . 1 47 47 VAL CB C 13 32.78 0.1 . . . . . . . 144 VAL CB . 52420 1 178 . 1 . 1 47 47 VAL N N 15 122.63 0.1 . . . . . . . 144 VAL N . 52420 1 179 . 1 . 1 48 48 PRO CA C 13 63.11 0.1 . . . . . . . 145 PRO CA . 52420 1 180 . 1 . 1 48 48 PRO CB C 13 32.31 0.1 . . . . . . . 145 PRO CB . 52420 1 181 . 1 . 1 49 49 ASP H H 1 8.35 0.01 . . . . . . . 146 ASP H . 52420 1 182 . 1 . 1 49 49 ASP CA C 13 54.40 0.1 . . . . . . . 146 ASP CA . 52420 1 183 . 1 . 1 49 49 ASP CB C 13 41.23 0.1 . . . . . . . 146 ASP CB . 52420 1 184 . 1 . 1 49 49 ASP N N 15 120.71 0.1 . . . . . . . 146 ASP N . 52420 1 185 . 1 . 1 51 51 PRO CA C 13 63.46 0.1 . . . . . . . 148 PRO CA . 52420 1 186 . 1 . 1 51 51 PRO CB C 13 32.06 0.1 . . . . . . . 148 PRO CB . 52420 1 187 . 1 . 1 52 52 GLY H H 1 8.49 0.01 . . . . . . . 149 GLY H . 52420 1 188 . 1 . 1 52 52 GLY CA C 13 45.28 0.1 . . . . . . . 149 GLY CA . 52420 1 189 . 1 . 1 52 52 GLY N N 15 109.22 0.1 . . . . . . . 149 GLY N . 52420 1 190 . 1 . 1 53 53 HIS H H 1 8.24 0.01 . . . . . . . 150 HIS H . 52420 1 191 . 1 . 1 53 53 HIS CA C 13 55.81 0.1 . . . . . . . 150 HIS CA . 52420 1 192 . 1 . 1 53 53 HIS CB C 13 29.81 0.1 . . . . . . . 150 HIS CB . 52420 1 193 . 1 . 1 53 53 HIS N N 15 118.74 0.1 . . . . . . . 150 HIS N . 52420 1 194 . 1 . 1 54 54 ILE H H 1 8.17 0.01 . . . . . . . 151 ILE H . 52420 1 195 . 1 . 1 54 54 ILE CA C 13 60.88 0.1 . . . . . . . 151 ILE CA . 52420 1 196 . 1 . 1 54 54 ILE CB C 13 39.13 0.1 . . . . . . . 151 ILE CB . 52420 1 197 . 1 . 1 54 54 ILE N N 15 123.52 0.1 . . . . . . . 151 ILE N . 52420 1 198 . 1 . 1 55 55 GLU H H 1 8.56 0.01 . . . . . . . 152 GLU H . 52420 1 199 . 1 . 1 55 55 GLU CA C 13 56.29 0.1 . . . . . . . 152 GLU CA . 52420 1 200 . 1 . 1 55 55 GLU CB C 13 30.56 0.1 . . . . . . . 152 GLU CB . 52420 1 201 . 1 . 1 55 55 GLU N N 15 125.69 0.1 . . . . . . . 152 GLU N . 52420 1 202 . 1 . 1 56 56 SER H H 1 8.40 0.01 . . . . . . . 153 SER H . 52420 1 203 . 1 . 1 56 56 SER CA C 13 58.45 0.1 . . . . . . . 153 SER CA . 52420 1 204 . 1 . 1 56 56 SER CB C 13 63.58 0.1 . . . . . . . 153 SER CB . 52420 1 205 . 1 . 1 56 56 SER N N 15 118.89 0.1 . . . . . . . 153 SER N . 52420 1 206 . 1 . 1 57 57 PRO CA C 13 63.03 0.1 . . . . . . . 154 PRO CA . 52420 1 207 . 1 . 1 57 57 PRO CB C 13 32.06 0.1 . . . . . . . 154 PRO CB . 52420 1 208 . 1 . 1 58 58 VAL H H 1 8.11 0.01 . . . . . . . 155 VAL H . 52420 1 209 . 1 . 1 58 58 VAL CA C 13 62.36 0.1 . . . . . . . 155 VAL CA . 52420 1 210 . 1 . 1 58 58 VAL CB C 13 32.92 0.1 . . . . . . . 155 VAL CB . 52420 1 211 . 1 . 1 58 58 VAL N N 15 120.04 0.1 . . . . . . . 155 VAL N . 52420 1 212 . 1 . 1 59 59 PHE H H 1 8.33 0.01 . . . . . . . 156 PHE H . 52420 1 213 . 1 . 1 59 59 PHE CA C 13 57.91 0.1 . . . . . . . 156 PHE CA . 52420 1 214 . 1 . 1 59 59 PHE CB C 13 40.01 0.1 . . . . . . . 156 PHE CB . 52420 1 215 . 1 . 1 59 59 PHE N N 15 124.85 0.1 . . . . . . . 156 PHE N . 52420 1 216 . 1 . 1 60 60 ILE H H 1 8.00 0.01 . . . . . . . 157 ILE H . 52420 1 217 . 1 . 1 60 60 ILE CA C 13 60.47 0.1 . . . . . . . 157 ILE CA . 52420 1 218 . 1 . 1 60 60 ILE CB C 13 39.33 0.1 . . . . . . . 157 ILE CB . 52420 1 219 . 1 . 1 60 60 ILE N N 15 125.12 0.1 . . . . . . . 157 ILE N . 52420 1 220 . 1 . 1 61 61 ALA H H 1 8.33 0.01 . . . . . . . 158 ALA H . 52420 1 221 . 1 . 1 61 61 ALA CA C 13 52.50 0.1 . . . . . . . 158 ALA CA . 52420 1 222 . 1 . 1 61 61 ALA CB C 13 19.75 0.1 . . . . . . . 158 ALA CB . 52420 1 223 . 1 . 1 61 61 ALA N N 15 129.00 0.1 . . . . . . . 158 ALA N . 52420 1 224 . 1 . 1 62 62 THR H H 1 8.18 0.01 . . . . . . . 159 THR H . 52420 1 225 . 1 . 1 62 62 THR CA C 13 61.55 0.1 . . . . . . . 159 THR CA . 52420 1 226 . 1 . 1 62 62 THR CB C 13 69.63 0.1 . . . . . . . 159 THR CB . 52420 1 227 . 1 . 1 62 62 THR N N 15 113.69 0.1 . . . . . . . 159 THR N . 52420 1 228 . 1 . 1 63 63 ASN H H 1 8.06 0.01 . . . . . . . 160 ASN H . 52420 1 229 . 1 . 1 63 63 ASN CA C 13 54.80 0.1 . . . . . . . 160 ASN CA . 52420 1 230 . 1 . 1 63 63 ASN CB C 13 40.48 0.1 . . . . . . . 160 ASN CB . 52420 1 231 . 1 . 1 63 63 ASN N N 15 126.12 0.1 . . . . . . . 160 ASN N . 52420 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 52420 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name 'Neh4ex heteronuclear NOEs' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 20000 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 4 '1H-15N heteronoe' . . . 52420 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 2 $software_2 . . 52420 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 ALA N N 15 . 1 1 3 3 ALA H H 1 -1.00 0.03 . . . 100 ALA N . 100 ALA H 52420 1 2 . 1 1 4 4 ASN N N 15 . 1 1 4 4 ASN H H 1 -0.90 0.03 . . . 101 ASN N . 101 ASN H 52420 1 3 . 1 1 6 6 SER N N 15 . 1 1 6 6 SER H H 1 -0.32 0.01 . . . 103 SER N . 103 SER H 52420 1 4 . 1 1 7 7 GLN N N 15 . 1 1 7 7 GLN H H 1 -0.16 0.01 . . . 104 GLN N . 104 GLN H 52420 1 5 . 1 1 8 8 VAL N N 15 . 1 1 8 8 VAL H H 1 -0.33 0.01 . . . 105 VAL N . 105 VAL H 52420 1 6 . 1 1 9 9 ALA N N 15 . 1 1 9 9 ALA H H 1 -0.19 0.01 . . . 106 ALA N . 106 ALA H 52420 1 7 . 1 1 10 10 HIS N N 15 . 1 1 10 10 HIS H H 1 0.05 0.02 . . . 107 HIS N . 107 HIS H 52420 1 8 . 1 1 11 11 ILE N N 15 . 1 1 11 11 ILE H H 1 -0.08 0.01 . . . 108 ILE N . 108 ILE H 52420 1 9 . 1 1 13 13 LYS N N 15 . 1 1 13 13 LYS H H 1 -0.03 0.01 . . . 110 LYS N . 110 LYS H 52420 1 10 . 1 1 14 14 SER N N 15 . 1 1 14 14 SER H H 1 -0.03 0.01 . . . 111 SER N . 111 SER H 52420 1 11 . 1 1 16 16 ALA N N 15 . 1 1 16 16 ALA H H 1 0.02 0.01 . . . 113 ALA N . 113 ALA H 52420 1 12 . 1 1 17 17 LEU N N 15 . 1 1 17 17 LEU H H 1 -0.04 0.01 . . . 114 LEU N . 114 LEU H 52420 1 13 . 1 1 18 18 TYR N N 15 . 1 1 18 18 TYR H H 1 0.01 0.01 . . . 115 TYR N . 115 TYR H 52420 1 14 . 1 1 19 19 PHE N N 15 . 1 1 19 19 PHE H H 1 0.02 0.01 . . . 116 PHE N . 116 PHE H 52420 1 15 . 1 1 22 22 CYS N N 15 . 1 1 22 22 CYS H H 1 0.07 0.01 . . . 119 CYS N . 119 CYS H 52420 1 16 . 1 1 24 24 GLN N N 15 . 1 1 24 24 GLN H H 1 0.10 0.01 . . . 121 GLN N . 121 GLN H 52420 1 17 . 1 1 25 25 LEU N N 15 . 1 1 25 25 LEU H H 1 -0.02 0.01 . . . 122 LEU N . 122 LEU H 52420 1 18 . 1 1 26 26 LEU N N 15 . 1 1 26 26 LEU H H 1 -0.12 0.01 . . . 123 LEU N . 123 LEU H 52420 1 19 . 1 1 27 27 ALA N N 15 . 1 1 27 27 ALA H H 1 0.01 0.01 . . . 124 ALA N . 124 ALA H 52420 1 20 . 1 1 28 28 GLN N N 15 . 1 1 28 28 GLN H H 1 0.01 0.01 . . . 125 GLN N . 125 GLN H 52420 1 21 . 1 1 29 29 THR N N 15 . 1 1 29 29 THR H H 1 -0.13 0.01 . . . 126 THR N . 126 THR H 52420 1 22 . 1 1 30 30 PHE N N 15 . 1 1 30 30 PHE H H 1 -0.08 0.01 . . . 127 PHE N . 127 PHE H 52420 1 23 . 1 1 32 32 PHE N N 15 . 1 1 32 32 PHE H H 1 -0.04 0.01 . . . 129 PHE N . 129 PHE H 52420 1 24 . 1 1 33 33 VAL N N 15 . 1 1 33 33 VAL H H 1 -0.19 0.01 . . . 130 VAL N . 130 VAL H 52420 1 25 . 1 1 34 34 ASP N N 15 . 1 1 34 34 ASP H H 1 -0.21 0.01 . . . 131 ASP N . 131 ASP H 52420 1 26 . 1 1 35 35 ASP N N 15 . 1 1 35 35 ASP H H 1 -0.14 0.01 . . . 132 ASP N . 132 ASP H 52420 1 27 . 1 1 36 36 ASN N N 15 . 1 1 36 36 ASN H H 1 -0.00 0.01 . . . 133 ASN N . 133 ASN H 52420 1 28 . 1 1 38 38 VAL N N 15 . 1 1 38 38 VAL H H 1 -0.25 0.01 . . . 135 VAL N . 135 VAL H 52420 1 29 . 1 1 39 39 SER N N 15 . 1 1 39 39 SER H H 1 -0.33 0.01 . . . 136 SER N . 136 SER H 52420 1 30 . 1 1 40 40 SER N N 15 . 1 1 40 40 SER H H 1 -0.22 0.01 . . . 137 SER N . 137 SER H 52420 1 31 . 1 1 41 41 ALA N N 15 . 1 1 41 41 ALA H H 1 -0.13 0.01 . . . 138 ALA N . 138 ALA H 52420 1 32 . 1 1 42 42 THR N N 15 . 1 1 42 42 THR H H 1 -0.29 0.01 . . . 139 THR N . 139 THR H 52420 1 33 . 1 1 44 44 GLN N N 15 . 1 1 44 44 GLN H H 1 -0.07 0.01 . . . 141 GLN N . 141 GLN H 52420 1 34 . 1 1 45 45 SER N N 15 . 1 1 45 45 SER H H 1 -0.21 0.01 . . . 142 SER N . 142 SER H 52420 1 35 . 1 1 46 46 LEU N N 15 . 1 1 46 46 LEU H H 1 -0.25 0.01 . . . 143 LEU N . 143 LEU H 52420 1 36 . 1 1 47 47 VAL N N 15 . 1 1 47 47 VAL H H 1 -0.16 0.01 . . . 144 VAL N . 144 VAL H 52420 1 37 . 1 1 52 52 GLY N N 15 . 1 1 52 52 GLY H H 1 -0.22 0.01 . . . 149 GLY N . 149 GLY H 52420 1 38 . 1 1 53 53 HIS N N 15 . 1 1 53 53 HIS H H 1 -0.10 0.01 . . . 150 HIS N . 150 HIS H 52420 1 39 . 1 1 54 54 ILE N N 15 . 1 1 54 54 ILE H H 1 -0.28 0.01 . . . 151 ILE N . 151 ILE H 52420 1 40 . 1 1 55 55 GLU N N 15 . 1 1 55 55 GLU H H 1 -0.31 0.01 . . . 152 GLU N . 152 GLU H 52420 1 41 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 -0.52 0.01 . . . 155 VAL N . 155 VAL H 52420 1 42 . 1 1 59 59 PHE N N 15 . 1 1 59 59 PHE H H 1 -0.57 0.01 . . . 156 PHE N . 156 PHE H 52420 1 43 . 1 1 60 60 ILE N N 15 . 1 1 60 60 ILE H H 1 -0.88 0.01 . . . 157 ILE N . 157 ILE H 52420 1 44 . 1 1 61 61 ALA N N 15 . 1 1 61 61 ALA H H 1 -0.95 0.01 . . . 158 ALA N . 158 ALA H 52420 1 45 . 1 1 62 62 THR N N 15 . 1 1 62 62 THR H H 1 -1.10 0.01 . . . 159 THR N . 159 THR H 52420 1 46 . 1 1 63 63 ASN N N 15 . 1 1 63 63 ASN H H 1 -1.67 0.01 . . . 160 ASN N . 160 ASN H 52420 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 52420 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name 'Neh4ex heteronuclear R1' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 5 'T1/R1 relaxation' . . . 52420 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 2 $software_2 . . 52420 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 ALA N N 15 1.30 0.15 . . 100 ALA N 52420 1 2 . 1 1 4 4 ASN N N 15 1.61 0.15 . . 101 ASN N 52420 1 3 . 1 1 6 6 SER N N 15 1.82 0.16 . . 103 SER N 52420 1 4 . 1 1 8 8 VAL N N 15 1.73 0.07 . . 105 VAL N 52420 1 5 . 1 1 9 9 ALA N N 15 1.88 0.10 . . 106 ALA N 52420 1 6 . 1 1 10 10 HIS N N 15 1.84 0.10 . . 107 HIS N 52420 1 7 . 1 1 11 11 ILE N N 15 1.92 0.08 . . 108 ILE N 52420 1 8 . 1 1 13 13 LYS N N 15 1.91 0.08 . . 110 LYS N 52420 1 9 . 1 1 14 14 SER N N 15 2.03 0.14 . . 111 SER N 52420 1 10 . 1 1 16 16 ALA N N 15 1.84 0.06 . . 113 ALA N 52420 1 11 . 1 1 17 17 LEU N N 15 1.73 0.03 . . 114 LEU N 52420 1 12 . 1 1 18 18 TYR N N 15 1.75 0.02 . . 115 TYR N 52420 1 13 . 1 1 19 19 PHE N N 15 1.91 0.05 . . 116 PHE N 52420 1 14 . 1 1 22 22 CYS N N 15 2.00 0.07 . . 119 CYS N 52420 1 15 . 1 1 24 24 GLN N N 15 1.93 0.05 . . 121 GLN N 52420 1 16 . 1 1 25 25 LEU N N 15 1.68 0.02 . . 122 LEU N 52420 1 17 . 1 1 26 26 LEU N N 15 1.60 0.07 . . 123 LEU N 52420 1 18 . 1 1 27 27 ALA N N 15 1.75 0.03 . . 124 ALA N 52420 1 19 . 1 1 28 28 GLN N N 15 1.75 0.07 . . 125 GLN N 52420 1 20 . 1 1 29 29 THR N N 15 1.87 0.09 . . 126 THR N 52420 1 21 . 1 1 30 30 PHE N N 15 1.72 0.05 . . 127 PHE N 52420 1 22 . 1 1 32 32 PHE N N 15 1.64 0.02 . . 129 PHE N 52420 1 23 . 1 1 33 33 VAL N N 15 1.58 0.02 . . 130 VAL N 52420 1 24 . 1 1 34 34 ASP N N 15 1.61 0.02 . . 131 ASP N 52420 1 25 . 1 1 35 35 ASP N N 15 1.64 0.03 . . 132 ASP N 52420 1 26 . 1 1 36 36 ASN N N 15 1.76 0.05 . . 133 ASN N 52420 1 27 . 1 1 38 38 VAL N N 15 1.98 0.05 . . 135 VAL N 52420 1 28 . 1 1 39 39 SER N N 15 2.06 0.12 . . 136 SER N 52420 1 29 . 1 1 40 40 SER N N 15 1.87 0.14 . . 137 SER N 52420 1 30 . 1 1 41 41 ALA N N 15 1.87 0.11 . . 138 ALA N 52420 1 31 . 1 1 42 42 THR N N 15 1.76 0.10 . . 139 THR N 52420 1 32 . 1 1 43 43 PHE N N 15 1.57 0.36 . . 140 PHE N 52420 1 33 . 1 1 44 44 GLN N N 15 1.83 0.08 . . 141 GLN N 52420 1 34 . 1 1 45 45 SER N N 15 1.80 0.12 . . 142 SER N 52420 1 35 . 1 1 46 46 LEU N N 15 1.67 0.05 . . 143 LEU N 52420 1 36 . 1 1 47 47 VAL N N 15 1.50 0.02 . . 144 VAL N 52420 1 37 . 1 1 52 52 GLY N N 15 1.70 0.11 . . 149 GLY N 52420 1 38 . 1 1 53 53 HIS N N 15 1.86 0.13 . . 150 HIS N 52420 1 39 . 1 1 54 54 ILE N N 15 1.71 0.10 . . 151 ILE N 52420 1 40 . 1 1 55 55 GLU N N 15 1.64 0.07 . . 152 GLU N 52420 1 41 . 1 1 56 56 SER N N 15 1.72 0.10 . . 153 SER N 52420 1 42 . 1 1 58 58 VAL N N 15 1.40 0.02 . . 155 VAL N 52420 1 43 . 1 1 59 59 PHE N N 15 1.50 0.05 . . 156 PHE N 52420 1 44 . 1 1 60 60 ILE N N 15 1.32 0.04 . . 157 ILE N 52420 1 45 . 1 1 61 61 ALA N N 15 1.36 0.06 . . 158 ALA N 52420 1 46 . 1 1 62 62 THR N N 15 1.29 0.10 . . 159 THR N 52420 1 47 . 1 1 63 63 ASN N N 15 0.86 0.03 . . 160 ASN N 52420 1 stop_ save_ ########################################### # Heteronuclear T1rho relaxation values # ########################################### save_heteronucl_T1rho_relaxation_1 _Heteronucl_T1rho_list.Sf_category heteronucl_T1rho_relaxation _Heteronucl_T1rho_list.Sf_framecode heteronucl_T1rho_relaxation_1 _Heteronucl_T1rho_list.Entry_ID 52420 _Heteronucl_T1rho_list.ID 1 _Heteronucl_T1rho_list.Name 'Neh4ex Heteronuclear R1rho' _Heteronucl_T1rho_list.Sample_condition_list_ID 1 _Heteronucl_T1rho_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1rho_list.Spectrometer_frequency_1H 600 _Heteronucl_T1rho_list.Temp_calibration_method na _Heteronucl_T1rho_list.Temp_control_method na _Heteronucl_T1rho_list.T1rho_coherence_type S(+,-) _Heteronucl_T1rho_list.T1rho_val_units s-1 _Heteronucl_T1rho_list.Rex_units s-1 _Heteronucl_T1rho_list.Details . _Heteronucl_T1rho_list.Text_data_format . _Heteronucl_T1rho_list.Text_data . loop_ _Heteronucl_T1rho_experiment.Experiment_ID _Heteronucl_T1rho_experiment.Experiment_name _Heteronucl_T1rho_experiment.Sample_ID _Heteronucl_T1rho_experiment.Sample_label _Heteronucl_T1rho_experiment.Sample_state _Heteronucl_T1rho_experiment.Entry_ID _Heteronucl_T1rho_experiment.Heteronucl_T1rho_list_ID 6 'T1rho/R1rho relaxation' . . . 52420 1 stop_ loop_ _Heteronucl_T1rho_software.Software_ID _Heteronucl_T1rho_software.Software_label _Heteronucl_T1rho_software.Method_ID _Heteronucl_T1rho_software.Method_label _Heteronucl_T1rho_software.Entry_ID _Heteronucl_T1rho_software.Heteronucl_T1rho_list_ID 2 $software_2 . . 52420 1 stop_ loop_ _T1rho.ID _T1rho.Assembly_atom_ID _T1rho.Entity_assembly_ID _T1rho.Entity_ID _T1rho.Comp_index_ID _T1rho.Seq_ID _T1rho.Comp_ID _T1rho.Atom_ID _T1rho.Atom_type _T1rho.Atom_isotope_number _T1rho.T1rho_val _T1rho.T1rho_val_err _T1rho.Rex_val _T1rho.Rex_val_err _T1rho.Resonance_ID _T1rho.Auth_entity_assembly_ID _T1rho.Auth_seq_ID _T1rho.Auth_comp_ID _T1rho.Auth_atom_ID _T1rho.Entry_ID _T1rho.Heteronucl_T1rho_list_ID 1 . 1 1 3 3 ALA N N 15 2.03 0.22 . . . . 100 ALA N 52420 1 2 . 1 1 4 4 ASN N N 15 2.46 0.19 . . . . 101 ASN N 52420 1 3 . 1 1 6 6 SER N N 15 2.92 0.21 . . . . 103 SER N 52420 1 4 . 1 1 8 8 VAL N N 15 2.64 0.14 . . . . 105 VAL N 52420 1 5 . 1 1 9 9 ALA N N 15 2.89 0.13 . . . . 106 ALA N 52420 1 6 . 1 1 10 10 HIS N N 15 3.39 0.22 . . . . 107 HIS N 52420 1 7 . 1 1 11 11 ILE N N 15 3.00 0.13 . . . . 108 ILE N 52420 1 8 . 1 1 13 13 LYS N N 15 3.06 0.13 . . . . 110 LYS N 52420 1 9 . 1 1 14 14 SER N N 15 3.43 0.19 . . . . 111 SER N 52420 1 10 . 1 1 16 16 ALA N N 15 3.10 0.10 . . . . 113 ALA N 52420 1 11 . 1 1 17 17 LEU N N 15 2.97 0.09 . . . . 114 LEU N 52420 1 12 . 1 1 18 18 TYR N N 15 3.03 0.07 . . . . 115 TYR N 52420 1 13 . 1 1 19 19 PHE N N 15 3.29 0.10 . . . . 116 PHE N 52420 1 14 . 1 1 22 22 CYS N N 15 3.42 0.13 . . . . 119 CYS N 52420 1 15 . 1 1 24 24 GLN N N 15 3.45 0.10 . . . . 121 GLN N 52420 1 16 . 1 1 25 25 LEU N N 15 3.15 0.08 . . . . 122 LEU N 52420 1 17 . 1 1 26 26 LEU N N 15 3.20 0.18 . . . . 123 LEU N 52420 1 18 . 1 1 27 27 ALA N N 15 3.13 0.09 . . . . 124 ALA N 52420 1 19 . 1 1 28 28 GLN N N 15 3.12 0.15 . . . . 125 GLN N 52420 1 20 . 1 1 29 29 THR N N 15 3.10 0.14 . . . . 126 THR N 52420 1 21 . 1 1 30 30 PHE N N 15 3.00 0.10 . . . . 127 PHE N 52420 1 22 . 1 1 32 32 PHE N N 15 2.90 0.09 . . . . 129 PHE N 52420 1 23 . 1 1 33 33 VAL N N 15 2.81 0.04 . . . . 130 VAL N 52420 1 24 . 1 1 34 34 ASP N N 15 2.90 0.06 . . . . 131 ASP N 52420 1 25 . 1 1 35 35 ASP N N 15 2.90 0.07 . . . . 132 ASP N 52420 1 26 . 1 1 36 36 ASN N N 15 3.06 0.10 . . . . 133 ASN N 52420 1 27 . 1 1 38 38 VAL N N 15 2.70 0.11 . . . . 135 VAL N 52420 1 28 . 1 1 39 39 SER N N 15 3.11 0.17 . . . . 136 SER N 52420 1 29 . 1 1 40 40 SER N N 15 3.11 0.18 . . . . 137 SER N 52420 1 30 . 1 1 41 41 ALA N N 15 2.95 0.13 . . . . 138 ALA N 52420 1 31 . 1 1 42 42 THR N N 15 2.80 0.12 . . . . 139 THR N 52420 1 32 . 1 1 43 43 PHE N N 15 2.84 0.06 . . . . 140 PHE N 52420 1 33 . 1 1 44 44 GLN N N 15 3.00 0.12 . . . . 141 GLN N 52420 1 34 . 1 1 45 45 SER N N 15 2.96 0.16 . . . . 142 SER N 52420 1 35 . 1 1 46 46 LEU N N 15 2.55 0.10 . . . . 143 LEU N 52420 1 36 . 1 1 47 47 VAL N N 15 2.47 0.04 . . . . 144 VAL N 52420 1 37 . 1 1 52 52 GLY N N 15 2.81 0.12 . . . . 149 GLY N 52420 1 38 . 1 1 53 53 HIS N N 15 3.14 0.18 . . . . 150 HIS N 52420 1 39 . 1 1 54 54 ILE N N 15 2.50 0.12 . . . . 151 ILE N 52420 1 40 . 1 1 55 55 GLU N N 15 2.42 0.10 . . . . 152 GLU N 52420 1 41 . 1 1 56 56 SER N N 15 2.72 0.14 . . . . 153 SER N 52420 1 42 . 1 1 58 58 VAL N N 15 2.14 0.07 . . . . 155 VAL N 52420 1 43 . 1 1 59 59 PHE N N 15 2.07 0.08 . . . . 156 PHE N 52420 1 44 . 1 1 60 60 ILE N N 15 1.85 0.06 . . . . 157 ILE N 52420 1 45 . 1 1 61 61 ALA N N 15 2.03 0.09 . . . . 158 ALA N 52420 1 46 . 1 1 62 62 THR N N 15 1.63 0.13 . . . . 159 THR N 52420 1 47 . 1 1 63 63 ASN N N 15 1.16 0.07 . . . . 160 ASN N 52420 1 stop_ save_