data_34568 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34568 _Entry.Title ; Transmembrane helix of tumor necrosis factor alpha in trifluorethanol, S34P mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-29 _Entry.Accession_date 2020-10-29 _Entry.Last_release_date 2020-11-24 _Entry.Original_release_date 2020-11-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 N. Guschtschin-Schmidt N. . . . 34568 2 C. Muhle-Goll C. . . . 34568 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MEMBRANE PROTEIN' . 34568 'Transmembrane domain' . 34568 Trifluorethanol . 34568 helix . 34568 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34568 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 94 34568 '1H chemical shifts' 197 34568 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 . . 2020-12-01 . original BMRB . 34568 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7AT7 'BMRB Entry Tracking System' 34568 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34568 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1016/j.isci.2020.101775 _Citation.Full_citation . _Citation.Title ; Increased helical flexibility of the TNFalpha transmembrane domain enhances non-canonical shedding by SPPL2a ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev iScience _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 101775 _Citation.Page_last 101775 _Citation.Year 2020 _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 C. Spitz C. . . . 34568 1 2 C. Schlosser C. . . . 34568 1 3 N. Guschtschin-Schmidt N. . . . 34568 1 4 W. Stelzer W. . . . 34568 1 5 S. Menig S. . . . 34568 1 6 A. Gotz A. . . . 34568 1 7 M. Haug-Kroper M. . . . 34568 1 8 C. Scharnagl C. . . . 34568 1 9 D. Langosch D. . . . 34568 1 10 C. Muhle-Goll C. . . . 34568 1 11 R. Fluhrer R. . . . 34568 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34568 _Assembly.ID 1 _Assembly.Name 'Tumor necrosis factor' _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 . _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 unit_1 1 $entity_1 A A yes . . . . . . 34568 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34568 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RRCLFLPLFSFLIVAGATTL FCLLHFGVIGPQR ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3711.534 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Cachectin common 34568 1 TNF-a common 34568 1 TNF-alpha common 34568 1 'Tumor necrosis factor ligand superfamily member 2' common 34568 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 28 ARG . 34568 1 2 29 ARG . 34568 1 3 30 CYS . 34568 1 4 31 LEU . 34568 1 5 32 PHE . 34568 1 6 33 LEU . 34568 1 7 34 PRO . 34568 1 8 35 LEU . 34568 1 9 36 PHE . 34568 1 10 37 SER . 34568 1 11 38 PHE . 34568 1 12 39 LEU . 34568 1 13 40 ILE . 34568 1 14 41 VAL . 34568 1 15 42 ALA . 34568 1 16 43 GLY . 34568 1 17 44 ALA . 34568 1 18 45 THR . 34568 1 19 46 THR . 34568 1 20 47 LEU . 34568 1 21 48 PHE . 34568 1 22 49 CYS . 34568 1 23 50 LEU . 34568 1 24 51 LEU . 34568 1 25 52 HIS . 34568 1 26 53 PHE . 34568 1 27 54 GLY . 34568 1 28 55 VAL . 34568 1 29 56 ILE . 34568 1 30 57 GLY . 34568 1 31 58 PRO . 34568 1 32 59 GLN . 34568 1 33 60 ARG . 34568 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 . ARG 1 1 34568 1 . ARG 2 2 34568 1 . CYS 3 3 34568 1 . LEU 4 4 34568 1 . PHE 5 5 34568 1 . LEU 6 6 34568 1 . PRO 7 7 34568 1 . LEU 8 8 34568 1 . PHE 9 9 34568 1 . SER 10 10 34568 1 . PHE 11 11 34568 1 . LEU 12 12 34568 1 . ILE 13 13 34568 1 . VAL 14 14 34568 1 . ALA 15 15 34568 1 . GLY 16 16 34568 1 . ALA 17 17 34568 1 . THR 18 18 34568 1 . THR 19 19 34568 1 . LEU 20 20 34568 1 . PHE 21 21 34568 1 . CYS 22 22 34568 1 . LEU 23 23 34568 1 . LEU 24 24 34568 1 . HIS 25 25 34568 1 . PHE 26 26 34568 1 . GLY 27 27 34568 1 . VAL 28 28 34568 1 . ILE 29 29 34568 1 . GLY 30 30 34568 1 . PRO 31 31 34568 1 . GLN 32 32 34568 1 . ARG 33 33 34568 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 34568 _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 . . . . . . . . . . . . . 34568 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 34568 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34568 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34568 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM TNFa_TM_S34P, trifluoroethanol/water' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 TNFa_TM_S34P 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM 0.1 . . . 34568 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34568 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0 0.01 M 34568 1 pH 6.0 0.3 pH 34568 1 pressure 1 . atm 34568 1 temperature 303 0.1 K 34568 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34568 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34568 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34568 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34568 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34568 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34568 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34568 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34568 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 34568 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34568 _Software.ID 4 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34568 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34568 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34568 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TXI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34568 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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_1 Bruker AVANCE . 600 . . . 34568 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 34568 _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 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34568 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34568 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34568 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 34568 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 TFE 'methylene carbons' . . . . ppm 61.5 internal direct 1 . . . . . 34568 1 H 1 TFE protons . . . . ppm 3.88 internal direct 1 . . . . . 34568 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 34568 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '2D 1H-1H NOESY' . . . 34568 1 2 '2D 1H-1H TOCSY' . . . 34568 1 3 '2D 1H-13C HSQC' . . . 34568 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 1 1 ARG HA H 1 3.781 . . . . . . . A 28 ARG HA . 34568 1 2 . 1 . 1 1 1 ARG HB2 H 1 1.933 . . . . . . . A 28 ARG HB2 . 34568 1 3 . 1 . 1 1 1 ARG HB3 H 1 1.792 . . . . . . . A 28 ARG HB3 . 34568 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.727 . . . . . . . A 28 ARG HG2 . 34568 1 5 . 1 . 1 1 1 ARG HD2 H 1 3.212 . . . . . . . A 28 ARG HD2 . 34568 1 6 . 1 . 1 1 1 ARG CA C 13 55.594 . . . . . . . A 28 ARG CA . 34568 1 7 . 1 . 1 1 1 ARG CB C 13 32.052 . . . . . . . A 28 ARG CB . 34568 1 8 . 1 . 1 1 1 ARG CG C 13 26.100 . . . . . . . A 28 ARG CG . 34568 1 9 . 1 . 1 1 1 ARG CD C 13 42.664 . . . . . . . A 28 ARG CD . 34568 1 10 . 1 . 1 2 2 ARG H H 1 7.943 . . . . . . . A 29 ARG H . 34568 1 11 . 1 . 1 2 2 ARG HA H 1 3.781 . . . . . . . A 29 ARG HA . 34568 1 12 . 1 . 1 2 2 ARG HB2 H 1 1.792 . . . . . . . A 29 ARG HB2 . 34568 1 13 . 1 . 1 2 2 ARG HB3 H 1 1.933 . . . . . . . A 29 ARG HB3 . 34568 1 14 . 1 . 1 2 2 ARG HG2 H 1 1.727 . . . . . . . A 29 ARG HG2 . 34568 1 15 . 1 . 1 2 2 ARG HD2 H 1 3.212 . . . . . . . A 29 ARG HD2 . 34568 1 16 . 1 . 1 2 2 ARG CA C 13 55.594 . . . . . . . A 29 ARG CA . 34568 1 17 . 1 . 1 2 2 ARG CB C 13 32.052 . . . . . . . A 29 ARG CB . 34568 1 18 . 1 . 1 2 2 ARG CG C 13 26.100 . . . . . . . A 29 ARG CG . 34568 1 19 . 1 . 1 2 2 ARG CD C 13 42.664 . . . . . . . A 29 ARG CD . 34568 1 20 . 1 . 1 3 3 CYS H H 1 8.062 . . . . . . . A 30 CYS H . 34568 1 21 . 1 . 1 3 3 CYS HA H 1 4.460 . . . . . . . A 30 CYS HA . 34568 1 22 . 1 . 1 3 3 CYS HB2 H 1 2.880 . . . . . . . A 30 CYS HB2 . 34568 1 23 . 1 . 1 3 3 CYS HB3 H 1 2.960 . . . . . . . A 30 CYS HB3 . 34568 1 24 . 1 . 1 3 3 CYS CA C 13 57.834 . . . . . . . A 30 CYS CA . 34568 1 25 . 1 . 1 3 3 CYS CB C 13 26.974 . . . . . . . A 30 CYS CB . 34568 1 26 . 1 . 1 4 4 LEU H H 1 7.764 . . . . . . . A 31 LEU H . 34568 1 27 . 1 . 1 4 4 LEU HA H 1 4.275 . . . . . . . A 31 LEU HA . 34568 1 28 . 1 . 1 4 4 LEU HB2 H 1 1.551 . . . . . . . A 31 LEU HB2 . 34568 1 29 . 1 . 1 4 4 LEU HB3 H 1 1.459 . . . . . . . A 31 LEU HB3 . 34568 1 30 . 1 . 1 4 4 LEU HD11 H 1 0.871 . . . . . . . A 31 LEU HD11 . 34568 1 31 . 1 . 1 4 4 LEU HD12 H 1 0.871 . . . . . . . A 31 LEU HD12 . 34568 1 32 . 1 . 1 4 4 LEU HD13 H 1 0.871 . . . . . . . A 31 LEU HD13 . 34568 1 33 . 1 . 1 4 4 LEU HD21 H 1 0.804 . . . . . . . A 31 LEU HD21 . 34568 1 34 . 1 . 1 4 4 LEU HD22 H 1 0.804 . . . . . . . A 31 LEU HD22 . 34568 1 35 . 1 . 1 4 4 LEU HD23 H 1 0.804 . . . . . . . A 31 LEU HD23 . 34568 1 36 . 1 . 1 4 4 LEU CA C 13 55.269 . . . . . . . A 31 LEU CA . 34568 1 37 . 1 . 1 4 4 LEU CB C 13 41.837 . . . . . . . A 31 LEU CB . 34568 1 38 . 1 . 1 4 4 LEU CD1 C 13 23.389 . . . . . . . A 31 LEU CD1 . 34568 1 39 . 1 . 1 4 4 LEU CD2 C 13 22.144 . . . . . . . A 31 LEU CD2 . 34568 1 40 . 1 . 1 5 5 PHE H H 1 7.590 . . . . . . . A 32 PHE H . 34568 1 41 . 1 . 1 5 5 PHE HA H 1 4.463 . . . . . . . A 32 PHE HA . 34568 1 42 . 1 . 1 5 5 PHE HB2 H 1 3.005 . . . . . . . A 32 PHE HB2 . 34568 1 43 . 1 . 1 5 5 PHE HB3 H 1 3.142 . . . . . . . A 32 PHE HB3 . 34568 1 44 . 1 . 1 5 5 PHE CA C 13 56.597 . . . . . . . A 32 PHE CA . 34568 1 45 . 1 . 1 5 5 PHE CB C 13 38.686 . . . . . . . A 32 PHE CB . 34568 1 46 . 1 . 1 6 6 LEU H H 1 7.586 . . . . . . . A 33 LEU H . 34568 1 47 . 1 . 1 6 6 LEU HA H 1 4.116 . . . . . . . A 33 LEU HA . 34568 1 48 . 1 . 1 6 6 LEU HB2 H 1 1.632 . . . . . . . A 33 LEU HB2 . 34568 1 49 . 1 . 1 6 6 LEU HB3 H 1 1.728 . . . . . . . A 33 LEU HB3 . 34568 1 50 . 1 . 1 6 6 LEU HD11 H 1 0.955 . . . . . . . A 33 LEU HD11 . 34568 1 51 . 1 . 1 6 6 LEU HD12 H 1 0.955 . . . . . . . A 33 LEU HD12 . 34568 1 52 . 1 . 1 6 6 LEU HD13 H 1 0.955 . . . . . . . A 33 LEU HD13 . 34568 1 53 . 1 . 1 6 6 LEU CA C 13 58.056 . . . . . . . A 33 LEU CA . 34568 1 54 . 1 . 1 6 6 LEU CB C 13 40.400 . . . . . . . A 33 LEU CB . 34568 1 55 . 1 . 1 6 6 LEU CD1 C 13 20.013 . . . . . . . A 33 LEU CD1 . 34568 1 56 . 1 . 1 7 7 PRO HA H 1 4.312 . . . . . . . A 34 PRO HA . 34568 1 57 . 1 . 1 7 7 PRO HB2 H 1 2.035 . . . . . . . A 34 PRO HB2 . 34568 1 58 . 1 . 1 7 7 PRO HB3 H 1 2.301 . . . . . . . A 34 PRO HB3 . 34568 1 59 . 1 . 1 7 7 PRO HG2 H 1 1.937 . . . . . . . A 34 PRO HG2 . 34568 1 60 . 1 . 1 7 7 PRO HD2 H 1 3.368 . . . . . . . A 34 PRO HD2 . 34568 1 61 . 1 . 1 7 7 PRO HD3 H 1 3.662 . . . . . . . A 34 PRO HD3 . 34568 1 62 . 1 . 1 7 7 PRO CA C 13 64.902 . . . . . . . A 34 PRO CA . 34568 1 63 . 1 . 1 7 7 PRO CB C 13 30.276 . . . . . . . A 34 PRO CB . 34568 1 64 . 1 . 1 7 7 PRO CG C 13 27.080 . . . . . . . A 34 PRO CG . 34568 1 65 . 1 . 1 7 7 PRO CD C 13 49.599 . . . . . . . A 34 PRO CD . 34568 1 66 . 1 . 1 8 8 LEU H H 1 7.140 . . . . . . . A 35 LEU H . 34568 1 67 . 1 . 1 8 8 LEU HA H 1 4.293 . . . . . . . A 35 LEU HA . 34568 1 68 . 1 . 1 8 8 LEU HB2 H 1 1.770 . . . . . . . A 35 LEU HB2 . 34568 1 69 . 1 . 1 8 8 LEU HB3 H 1 1.681 . . . . . . . A 35 LEU HB3 . 34568 1 70 . 1 . 1 8 8 LEU HD11 H 1 1.004 . . . . . . . A 35 LEU HD11 . 34568 1 71 . 1 . 1 8 8 LEU HD12 H 1 1.004 . . . . . . . A 35 LEU HD12 . 34568 1 72 . 1 . 1 8 8 LEU HD13 H 1 1.004 . . . . . . . A 35 LEU HD13 . 34568 1 73 . 1 . 1 8 8 LEU HD21 H 1 0.930 . . . . . . . A 35 LEU HD21 . 34568 1 74 . 1 . 1 8 8 LEU HD22 H 1 0.930 . . . . . . . A 35 LEU HD22 . 34568 1 75 . 1 . 1 8 8 LEU HD23 H 1 0.930 . . . . . . . A 35 LEU HD23 . 34568 1 76 . 1 . 1 8 8 LEU CA C 13 56.929 . . . . . . . A 35 LEU CA . 34568 1 77 . 1 . 1 8 8 LEU CB C 13 41.681 . . . . . . . A 35 LEU CB . 34568 1 78 . 1 . 1 8 8 LEU CD1 C 13 22.553 . . . . . . . A 35 LEU CD1 . 34568 1 79 . 1 . 1 8 8 LEU CD2 C 13 21.286 . . . . . . . A 35 LEU CD2 . 34568 1 80 . 1 . 1 9 9 PHE H H 1 7.982 . . . . . . . A 36 PHE H . 34568 1 81 . 1 . 1 9 9 PHE HA H 1 4.408 . . . . . . . A 36 PHE HA . 34568 1 82 . 1 . 1 9 9 PHE HB2 H 1 3.176 . . . . . . . A 36 PHE HB2 . 34568 1 83 . 1 . 1 9 9 PHE HB3 H 1 3.138 . . . . . . . A 36 PHE HB3 . 34568 1 84 . 1 . 1 9 9 PHE CA C 13 59.740 . . . . . . . A 36 PHE CA . 34568 1 85 . 1 . 1 9 9 PHE CB C 13 38.187 . . . . . . . A 36 PHE CB . 34568 1 86 . 1 . 1 10 10 SER H H 1 8.129 . . . . . . . A 37 SER H . 34568 1 87 . 1 . 1 10 10 SER HA H 1 4.112 . . . . . . . A 37 SER HA . 34568 1 88 . 1 . 1 10 10 SER HB2 H 1 3.994 . . . . . . . A 37 SER HB2 . 34568 1 89 . 1 . 1 10 10 SER HB3 H 1 3.938 . . . . . . . A 37 SER HB3 . 34568 1 90 . 1 . 1 10 10 SER CA C 13 61.482 . . . . . . . A 37 SER CA . 34568 1 91 . 1 . 1 10 10 SER CB C 13 62.331 . . . . . . . A 37 SER CB . 34568 1 92 . 1 . 1 11 11 PHE H H 1 7.662 . . . . . . . A 38 PHE H . 34568 1 93 . 1 . 1 11 11 PHE HA H 1 4.292 . . . . . . . A 38 PHE HA . 34568 1 94 . 1 . 1 11 11 PHE HB3 H 1 3.289 . . . . . . . A 38 PHE HB3 . 34568 1 95 . 1 . 1 11 11 PHE CA C 13 60.552 . . . . . . . A 38 PHE CA . 34568 1 96 . 1 . 1 11 11 PHE CB C 13 38.252 . . . . . . . A 38 PHE CB . 34568 1 97 . 1 . 1 12 12 LEU H H 1 8.075 . . . . . . . A 39 LEU H . 34568 1 98 . 1 . 1 12 12 LEU HA H 1 3.946 . . . . . . . A 39 LEU HA . 34568 1 99 . 1 . 1 12 12 LEU HB2 H 1 1.494 . . . . . . . A 39 LEU HB2 . 34568 1 100 . 1 . 1 12 12 LEU HB3 H 1 1.957 . . . . . . . A 39 LEU HB3 . 34568 1 101 . 1 . 1 12 12 LEU HD11 H 1 0.941 . . . . . . . A 39 LEU HD11 . 34568 1 102 . 1 . 1 12 12 LEU HD12 H 1 0.941 . . . . . . . A 39 LEU HD12 . 34568 1 103 . 1 . 1 12 12 LEU HD13 H 1 0.941 . . . . . . . A 39 LEU HD13 . 34568 1 104 . 1 . 1 12 12 LEU CA C 13 57.516 . . . . . . . A 39 LEU CA . 34568 1 105 . 1 . 1 12 12 LEU CB C 13 40.936 . . . . . . . A 39 LEU CB . 34568 1 106 . 1 . 1 12 12 LEU CD1 C 13 22.489 . . . . . . . A 39 LEU CD1 . 34568 1 107 . 1 . 1 13 13 ILE H H 1 7.953 . . . . . . . A 40 ILE H . 34568 1 108 . 1 . 1 13 13 ILE HA H 1 3.789 . . . . . . . A 40 ILE HA . 34568 1 109 . 1 . 1 13 13 ILE HB H 1 1.989 . . . . . . . A 40 ILE HB . 34568 1 110 . 1 . 1 13 13 ILE HG12 H 1 1.097 . . . . . . . A 40 ILE HG12 . 34568 1 111 . 1 . 1 13 13 ILE HG13 H 1 1.563 . . . . . . . A 40 ILE HG13 . 34568 1 112 . 1 . 1 13 13 ILE HG21 H 1 0.878 . . . . . . . A 40 ILE HG21 . 34568 1 113 . 1 . 1 13 13 ILE HG22 H 1 0.878 . . . . . . . A 40 ILE HG22 . 34568 1 114 . 1 . 1 13 13 ILE HG23 H 1 0.878 . . . . . . . A 40 ILE HG23 . 34568 1 115 . 1 . 1 13 13 ILE HD11 H 1 0.751 . . . . . . . A 40 ILE HD11 . 34568 1 116 . 1 . 1 13 13 ILE HD12 H 1 0.751 . . . . . . . A 40 ILE HD12 . 34568 1 117 . 1 . 1 13 13 ILE HD13 H 1 0.751 . . . . . . . A 40 ILE HD13 . 34568 1 118 . 1 . 1 13 13 ILE CA C 13 63.943 . . . . . . . A 40 ILE CA . 34568 1 119 . 1 . 1 13 13 ILE CB C 13 36.853 . . . . . . . A 40 ILE CB . 34568 1 120 . 1 . 1 13 13 ILE CG1 C 13 27.618 . . . . . . . A 40 ILE CG1 . 34568 1 121 . 1 . 1 13 13 ILE CG2 C 13 15.671 . . . . . . . A 40 ILE CG2 . 34568 1 122 . 1 . 1 14 14 VAL H H 1 7.824 . . . . . . . A 41 VAL H . 34568 1 123 . 1 . 1 14 14 VAL HA H 1 3.676 . . . . . . . A 41 VAL HA . 34568 1 124 . 1 . 1 14 14 VAL HB H 1 2.112 . . . . . . . A 41 VAL HB . 34568 1 125 . 1 . 1 14 14 VAL HG11 H 1 1.071 . . . . . . . A 41 VAL HG11 . 34568 1 126 . 1 . 1 14 14 VAL HG12 H 1 1.071 . . . . . . . A 41 VAL HG12 . 34568 1 127 . 1 . 1 14 14 VAL HG13 H 1 1.071 . . . . . . . A 41 VAL HG13 . 34568 1 128 . 1 . 1 14 14 VAL HG21 H 1 0.922 . . . . . . . A 41 VAL HG21 . 34568 1 129 . 1 . 1 14 14 VAL HG22 H 1 0.922 . . . . . . . A 41 VAL HG22 . 34568 1 130 . 1 . 1 14 14 VAL HG23 H 1 0.922 . . . . . . . A 41 VAL HG23 . 34568 1 131 . 1 . 1 14 14 VAL CA C 13 66.097 . . . . . . . A 41 VAL CA . 34568 1 132 . 1 . 1 14 14 VAL CB C 13 31.123 . . . . . . . A 41 VAL CB . 34568 1 133 . 1 . 1 14 14 VAL CG1 C 13 21.336 . . . . . . . A 41 VAL CG1 . 34568 1 134 . 1 . 1 14 14 VAL CG2 C 13 19.910 . . . . . . . A 41 VAL CG2 . 34568 1 135 . 1 . 1 15 15 ALA H H 1 8.885 . . . . . . . A 42 ALA H . 34568 1 136 . 1 . 1 15 15 ALA HA H 1 3.995 . . . . . . . A 42 ALA HA . 34568 1 137 . 1 . 1 15 15 ALA HB1 H 1 1.208 . . . . . . . A 42 ALA HB1 . 34568 1 138 . 1 . 1 15 15 ALA HB2 H 1 1.208 . . . . . . . A 42 ALA HB2 . 34568 1 139 . 1 . 1 15 15 ALA HB3 H 1 1.208 . . . . . . . A 42 ALA HB3 . 34568 1 140 . 1 . 1 15 15 ALA CA C 13 54.887 . . . . . . . A 42 ALA CA . 34568 1 141 . 1 . 1 15 15 ALA CB C 13 16.534 . . . . . . . A 42 ALA CB . 34568 1 142 . 1 . 1 16 16 GLY H H 1 8.366 . . . . . . . A 43 GLY H . 34568 1 143 . 1 . 1 16 16 GLY HA2 H 1 3.934 . . . . . . . A 43 GLY HA2 . 34568 1 144 . 1 . 1 16 16 GLY HA3 H 1 3.795 . . . . . . . A 43 GLY HA3 . 34568 1 145 . 1 . 1 16 16 GLY CA C 13 46.656 . . . . . . . A 43 GLY CA . 34568 1 146 . 1 . 1 17 17 ALA H H 1 8.526 . . . . . . . A 44 ALA H . 34568 1 147 . 1 . 1 17 17 ALA HA H 1 4.147 . . . . . . . A 44 ALA HA . 34568 1 148 . 1 . 1 17 17 ALA HB1 H 1 1.532 . . . . . . . A 44 ALA HB1 . 34568 1 149 . 1 . 1 17 17 ALA HB2 H 1 1.532 . . . . . . . A 44 ALA HB2 . 34568 1 150 . 1 . 1 17 17 ALA HB3 H 1 1.532 . . . . . . . A 44 ALA HB3 . 34568 1 151 . 1 . 1 17 17 ALA CA C 13 54.936 . . . . . . . A 44 ALA CA . 34568 1 152 . 1 . 1 17 17 ALA CB C 13 17.097 . . . . . . . A 44 ALA CB . 34568 1 153 . 1 . 1 18 18 THR H H 1 8.401 . . . . . . . A 45 THR H . 34568 1 154 . 1 . 1 18 18 THR HA H 1 3.993 . . . . . . . A 45 THR HA . 34568 1 155 . 1 . 1 18 18 THR HB H 1 4.315 . . . . . . . A 45 THR HB . 34568 1 156 . 1 . 1 18 18 THR HG1 H 1 5.081 . . . . . . . A 45 THR HG1 . 34568 1 157 . 1 . 1 18 18 THR HG21 H 1 1.301 . . . . . . . A 45 THR HG21 . 34568 1 158 . 1 . 1 18 18 THR HG22 H 1 1.301 . . . . . . . A 45 THR HG22 . 34568 1 159 . 1 . 1 18 18 THR HG23 H 1 1.301 . . . . . . . A 45 THR HG23 . 34568 1 160 . 1 . 1 18 18 THR CA C 13 66.197 . . . . . . . A 45 THR CA . 34568 1 161 . 1 . 1 18 18 THR CB C 13 68.595 . . . . . . . A 45 THR CB . 34568 1 162 . 1 . 1 18 18 THR CG2 C 13 19.998 . . . . . . . A 45 THR CG2 . 34568 1 163 . 1 . 1 19 19 THR H H 1 8.061 . . . . . . . A 46 THR H . 34568 1 164 . 1 . 1 19 19 THR HA H 1 3.935 . . . . . . . A 46 THR HA . 34568 1 165 . 1 . 1 19 19 THR HB H 1 4.451 . . . . . . . A 46 THR HB . 34568 1 166 . 1 . 1 19 19 THR HG21 H 1 1.281 . . . . . . . A 46 THR HG21 . 34568 1 167 . 1 . 1 19 19 THR HG22 H 1 1.281 . . . . . . . A 46 THR HG22 . 34568 1 168 . 1 . 1 19 19 THR HG23 H 1 1.281 . . . . . . . A 46 THR HG23 . 34568 1 169 . 1 . 1 19 19 THR CA C 13 67.325 . . . . . . . A 46 THR CA . 34568 1 170 . 1 . 1 19 19 THR CB C 13 68.169 . . . . . . . A 46 THR CB . 34568 1 171 . 1 . 1 19 19 THR CG2 C 13 19.587 . . . . . . . A 46 THR CG2 . 34568 1 172 . 1 . 1 20 20 LEU H H 1 8.148 . . . . . . . A 47 LEU H . 34568 1 173 . 1 . 1 20 20 LEU HA H 1 4.110 . . . . . . . A 47 LEU HA . 34568 1 174 . 1 . 1 20 20 LEU HB2 H 1 1.766 . . . . . . . A 47 LEU HB2 . 34568 1 175 . 1 . 1 20 20 LEU HB3 H 1 1.821 . . . . . . . A 47 LEU HB3 . 34568 1 176 . 1 . 1 20 20 LEU HD11 H 1 0.918 . . . . . . . A 47 LEU HD11 . 34568 1 177 . 1 . 1 20 20 LEU HD12 H 1 0.918 . . . . . . . A 47 LEU HD12 . 34568 1 178 . 1 . 1 20 20 LEU HD13 H 1 0.918 . . . . . . . A 47 LEU HD13 . 34568 1 179 . 1 . 1 20 20 LEU CA C 13 62.090 . . . . . . . A 47 LEU CA . 34568 1 180 . 1 . 1 20 20 LEU CB C 13 40.951 . . . . . . . A 47 LEU CB . 34568 1 181 . 1 . 1 20 20 LEU CD1 C 13 23.107 . . . . . . . A 47 LEU CD1 . 34568 1 182 . 1 . 1 21 21 PHE H H 1 8.414 . . . . . . . A 48 PHE H . 34568 1 183 . 1 . 1 21 21 PHE HA H 1 4.118 . . . . . . . A 48 PHE HA . 34568 1 184 . 1 . 1 21 21 PHE HB2 H 1 3.472 . . . . . . . A 48 PHE HB2 . 34568 1 185 . 1 . 1 21 21 PHE HB3 H 1 3.341 . . . . . . . A 48 PHE HB3 . 34568 1 186 . 1 . 1 21 21 PHE CA C 13 62.100 . . . . . . . A 48 PHE CA . 34568 1 187 . 1 . 1 21 21 PHE CB C 13 38.414 . . . . . . . A 48 PHE CB . 34568 1 188 . 1 . 1 22 22 CYS H H 1 8.500 . . . . . . . A 49 CYS H . 34568 1 189 . 1 . 1 22 22 CYS HA H 1 4.167 . . . . . . . A 49 CYS HA . 34568 1 190 . 1 . 1 22 22 CYS HB2 H 1 3.360 . . . . . . . A 49 CYS HB2 . 34568 1 191 . 1 . 1 22 22 CYS HB3 H 1 2.968 . . . . . . . A 49 CYS HB3 . 34568 1 192 . 1 . 1 22 22 CYS CA C 13 63.961 . . . . . . . A 49 CYS CA . 34568 1 193 . 1 . 1 22 22 CYS CB C 13 25.854 . . . . . . . A 49 CYS CB . 34568 1 194 . 1 . 1 23 23 LEU H H 1 8.657 . . . . . . . A 50 LEU H . 34568 1 195 . 1 . 1 23 23 LEU HA H 1 4.097 . . . . . . . A 50 LEU HA . 34568 1 196 . 1 . 1 23 23 LEU HB2 H 1 1.975 . . . . . . . A 50 LEU HB2 . 34568 1 197 . 1 . 1 23 23 LEU HB3 H 1 1.878 . . . . . . . A 50 LEU HB3 . 34568 1 198 . 1 . 1 23 23 LEU HG H 1 1.614 . . . . . . . A 50 LEU HG . 34568 1 199 . 1 . 1 23 23 LEU HD11 H 1 0.883 . . . . . . . A 50 LEU HD11 . 34568 1 200 . 1 . 1 23 23 LEU HD12 H 1 0.883 . . . . . . . A 50 LEU HD12 . 34568 1 201 . 1 . 1 23 23 LEU HD13 H 1 0.883 . . . . . . . A 50 LEU HD13 . 34568 1 202 . 1 . 1 23 23 LEU CA C 13 56.558 . . . . . . . A 50 LEU CA . 34568 1 203 . 1 . 1 23 23 LEU CB C 13 41.343 . . . . . . . A 50 LEU CB . 34568 1 204 . 1 . 1 23 23 LEU CG C 13 26.244 . . . . . . . A 50 LEU CG . 34568 1 205 . 1 . 1 23 23 LEU CD1 C 13 23.732 . . . . . . . A 50 LEU CD1 . 34568 1 206 . 1 . 1 24 24 LEU H H 1 8.394 . . . . . . . A 51 LEU H . 34568 1 207 . 1 . 1 24 24 LEU HA H 1 4.098 . . . . . . . A 51 LEU HA . 34568 1 208 . 1 . 1 24 24 LEU HB2 H 1 1.675 . . . . . . . A 51 LEU HB2 . 34568 1 209 . 1 . 1 24 24 LEU HB3 H 1 1.760 . . . . . . . A 51 LEU HB3 . 34568 1 210 . 1 . 1 24 24 LEU HG H 1 1.255 . . . . . . . A 51 LEU HG . 34568 1 211 . 1 . 1 24 24 LEU HD11 H 1 0.827 . . . . . . . A 51 LEU HD11 . 34568 1 212 . 1 . 1 24 24 LEU HD12 H 1 0.827 . . . . . . . A 51 LEU HD12 . 34568 1 213 . 1 . 1 24 24 LEU HD13 H 1 0.827 . . . . . . . A 51 LEU HD13 . 34568 1 214 . 1 . 1 24 24 LEU HD21 H 1 0.791 . . . . . . . A 51 LEU HD21 . 34568 1 215 . 1 . 1 24 24 LEU HD22 H 1 0.791 . . . . . . . A 51 LEU HD22 . 34568 1 216 . 1 . 1 24 24 LEU HD23 H 1 0.791 . . . . . . . A 51 LEU HD23 . 34568 1 217 . 1 . 1 24 24 LEU CA C 13 58.075 . . . . . . . A 51 LEU CA . 34568 1 218 . 1 . 1 24 24 LEU CB C 13 41.414 . . . . . . . A 51 LEU CB . 34568 1 219 . 1 . 1 24 24 LEU CG C 13 30.905 . . . . . . . A 51 LEU CG . 34568 1 220 . 1 . 1 24 24 LEU CD1 C 13 23.828 . . . . . . . A 51 LEU CD1 . 34568 1 221 . 1 . 1 24 24 LEU CD2 C 13 21.322 . . . . . . . A 51 LEU CD2 . 34568 1 222 . 1 . 1 25 25 HIS H H 1 7.819 . . . . . . . A 52 HIS H . 34568 1 223 . 1 . 1 25 25 HIS HA H 1 4.227 . . . . . . . A 52 HIS HA . 34568 1 224 . 1 . 1 25 25 HIS HB2 H 1 2.813 . . . . . . . A 52 HIS HB2 . 34568 1 225 . 1 . 1 25 25 HIS HB3 H 1 2.495 . . . . . . . A 52 HIS HB3 . 34568 1 226 . 1 . 1 25 25 HIS CA C 13 58.030 . . . . . . . A 52 HIS CA . 34568 1 227 . 1 . 1 25 25 HIS CB C 13 27.521 . . . . . . . A 52 HIS CB . 34568 1 228 . 1 . 1 26 26 PHE H H 1 8.263 . . . . . . . A 53 PHE H . 34568 1 229 . 1 . 1 26 26 PHE HA H 1 4.681 . . . . . . . A 53 PHE HA . 34568 1 230 . 1 . 1 26 26 PHE HB2 H 1 3.322 . . . . . . . A 53 PHE HB2 . 34568 1 231 . 1 . 1 26 26 PHE HB3 H 1 3.176 . . . . . . . A 53 PHE HB3 . 34568 1 232 . 1 . 1 26 26 PHE CB C 13 38.618 . . . . . . . A 53 PHE CB . 34568 1 233 . 1 . 1 27 27 GLY H H 1 7.982 . . . . . . . A 54 GLY H . 34568 1 234 . 1 . 1 27 27 GLY HA2 H 1 3.976 . . . . . . . A 54 GLY HA2 . 34568 1 235 . 1 . 1 27 27 GLY HA3 H 1 3.959 . . . . . . . A 54 GLY HA3 . 34568 1 236 . 1 . 1 27 27 GLY CA C 13 45.278 . . . . . . . A 54 GLY CA . 34568 1 237 . 1 . 1 28 28 VAL H H 1 7.610 . . . . . . . A 55 VAL H . 34568 1 238 . 1 . 1 28 28 VAL HA H 1 4.090 . . . . . . . A 55 VAL HA . 34568 1 239 . 1 . 1 28 28 VAL HB H 1 2.167 . . . . . . . A 55 VAL HB . 34568 1 240 . 1 . 1 28 28 VAL HG11 H 1 0.965 . . . . . . . A 55 VAL HG11 . 34568 1 241 . 1 . 1 28 28 VAL HG12 H 1 0.965 . . . . . . . A 55 VAL HG12 . 34568 1 242 . 1 . 1 28 28 VAL HG13 H 1 0.965 . . . . . . . A 55 VAL HG13 . 34568 1 243 . 1 . 1 28 28 VAL CA C 13 62.646 . . . . . . . A 55 VAL CA . 34568 1 244 . 1 . 1 28 28 VAL CB C 13 32.119 . . . . . . . A 55 VAL CB . 34568 1 245 . 1 . 1 28 28 VAL CG1 C 13 19.522 . . . . . . . A 55 VAL CG1 . 34568 1 246 . 1 . 1 29 29 ILE H H 1 7.506 . . . . . . . A 56 ILE H . 34568 1 247 . 1 . 1 29 29 ILE HA H 1 4.251 . . . . . . . A 56 ILE HA . 34568 1 248 . 1 . 1 29 29 ILE HB H 1 1.900 . . . . . . . A 56 ILE HB . 34568 1 249 . 1 . 1 29 29 ILE HG12 H 1 1.161 . . . . . . . A 56 ILE HG12 . 34568 1 250 . 1 . 1 29 29 ILE HG13 H 1 1.505 . . . . . . . A 56 ILE HG13 . 34568 1 251 . 1 . 1 29 29 ILE HG21 H 1 0.940 . . . . . . . A 56 ILE HG21 . 34568 1 252 . 1 . 1 29 29 ILE HG22 H 1 0.940 . . . . . . . A 56 ILE HG22 . 34568 1 253 . 1 . 1 29 29 ILE HG23 H 1 0.940 . . . . . . . A 56 ILE HG23 . 34568 1 254 . 1 . 1 29 29 ILE HD11 H 1 0.875 . . . . . . . A 56 ILE HD11 . 34568 1 255 . 1 . 1 29 29 ILE HD12 H 1 0.875 . . . . . . . A 56 ILE HD12 . 34568 1 256 . 1 . 1 29 29 ILE HD13 H 1 0.875 . . . . . . . A 56 ILE HD13 . 34568 1 257 . 1 . 1 29 29 ILE CA C 13 60.666 . . . . . . . A 56 ILE CA . 34568 1 258 . 1 . 1 29 29 ILE CB C 13 38.566 . . . . . . . A 56 ILE CB . 34568 1 259 . 1 . 1 29 29 ILE CG1 C 13 26.451 . . . . . . . A 56 ILE CG1 . 34568 1 260 . 1 . 1 29 29 ILE CG2 C 13 16.392 . . . . . . . A 56 ILE CG2 . 34568 1 261 . 1 . 1 29 29 ILE CD1 C 13 11.792 . . . . . . . A 56 ILE CD1 . 34568 1 262 . 1 . 1 30 30 GLY H H 1 7.693 . . . . . . . A 57 GLY H . 34568 1 263 . 1 . 1 30 30 GLY HA2 H 1 4.108 . . . . . . . A 57 GLY HA2 . 34568 1 264 . 1 . 1 30 30 GLY HA3 H 1 3.986 . . . . . . . A 57 GLY HA3 . 34568 1 265 . 1 . 1 30 30 GLY CA C 13 43.870 . . . . . . . A 57 GLY CA . 34568 1 266 . 1 . 1 31 31 PRO HA H 1 4.405 . . . . . . . A 58 PRO HA . 34568 1 267 . 1 . 1 31 31 PRO HB2 H 1 2.198 . . . . . . . A 58 PRO HB2 . 34568 1 268 . 1 . 1 31 31 PRO HB3 H 1 1.991 . . . . . . . A 58 PRO HB3 . 34568 1 269 . 1 . 1 31 31 PRO HD2 H 1 3.491 . . . . . . . A 58 PRO HD2 . 34568 1 270 . 1 . 1 31 31 PRO HD3 H 1 3.621 . . . . . . . A 58 PRO HD3 . 34568 1 271 . 1 . 1 31 31 PRO CA C 13 62.789 . . . . . . . A 58 PRO CA . 34568 1 272 . 1 . 1 31 31 PRO CB C 13 31.092 . . . . . . . A 58 PRO CB . 34568 1 273 . 1 . 1 31 31 PRO CD C 13 48.807 . . . . . . . A 58 PRO CD . 34568 1 274 . 1 . 1 32 32 GLN H H 1 8.052 . . . . . . . A 59 GLN H . 34568 1 275 . 1 . 1 32 32 GLN HA H 1 4.315 . . . . . . . A 59 GLN HA . 34568 1 276 . 1 . 1 32 32 GLN HB2 H 1 2.156 . . . . . . . A 59 GLN HB2 . 34568 1 277 . 1 . 1 32 32 GLN HB3 H 1 1.998 . . . . . . . A 59 GLN HB3 . 34568 1 278 . 1 . 1 32 32 GLN HG2 H 1 2.381 . . . . . . . A 59 GLN HG2 . 34568 1 279 . 1 . 1 32 32 GLN CA C 13 55.389 . . . . . . . A 59 GLN CA . 34568 1 280 . 1 . 1 32 32 GLN CB C 13 28.779 . . . . . . . A 59 GLN CB . 34568 1 281 . 1 . 1 32 32 GLN CG C 13 32.953 . . . . . . . A 59 GLN CG . 34568 1 282 . 1 . 1 33 33 ARG H H 1 7.607 . . . . . . . A 60 ARG H . 34568 1 283 . 1 . 1 33 33 ARG HA H 1 4.223 . . . . . . . A 60 ARG HA . 34568 1 284 . 1 . 1 33 33 ARG HB2 H 1 1.752 . . . . . . . A 60 ARG HB2 . 34568 1 285 . 1 . 1 33 33 ARG HB3 H 1 1.884 . . . . . . . A 60 ARG HB3 . 34568 1 286 . 1 . 1 33 33 ARG HG2 H 1 1.635 . . . . . . . A 60 ARG HG2 . 34568 1 287 . 1 . 1 33 33 ARG HD2 H 1 3.193 . . . . . . . A 60 ARG HD2 . 34568 1 288 . 1 . 1 33 33 ARG CA C 13 56.500 . . . . . . . A 60 ARG CA . 34568 1 289 . 1 . 1 33 33 ARG CB C 13 31.013 . . . . . . . A 60 ARG CB . 34568 1 290 . 1 . 1 33 33 ARG CG C 13 26.244 . . . . . . . A 60 ARG CG . 34568 1 291 . 1 . 1 33 33 ARG CD C 13 42.729 . . . . . . . A 60 ARG CD . 34568 1 stop_ save_