data_34712 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34712 _Entry.Title ; Solution NMR structure of N-acetylglucosaminyltransferase V (GnTV) G22L mutant TMD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-22 _Entry.Accession_date 2022-02-22 _Entry.Last_release_date 2022-03-17 _Entry.Original_release_date 2022-03-17 _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 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 M. Silber M. . . . 34712 2 C. Muhle-Goll C. . . . 34712 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Glycosyltransferase . 34712 GnTV . 34712 Golgi . 34712 'MEMBRANE PROTEIN' . 34712 SPPL3 . 34712 TMD . 34712 intramembrane . 34712 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34712 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 99 34712 '15N chemical shifts' 29 34712 '1H chemical shifts' 190 34712 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 . . 2023-01-02 . original BMRB . 34712 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7Z08 'BMRB Entry Tracking System' 34712 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34712 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36470941 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Helical stability of the GnTV transmembrane domain impacts on SPPL3 dependent cleavage ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 20987 _Citation.Page_last 20987 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alkmini Papadopoulou A. A. . . 34712 1 2 Walter Stelzer W. . . . 34712 1 3 Mara Silber M. . . . 34712 1 4 Christine Schlosser C. . . . 34712 1 5 Charlotte Spitz C. . . . 34712 1 6 Martina Haug-Kroper M. . . . 34712 1 7 Tobias Straub T. . . . 34712 1 8 Stephan Muller S. A. . . 34712 1 9 Stefan Lichtenthaler S. F. . . 34712 1 10 Claudia Muhle-Goll C. . . . 34712 1 11 Dieter Langosch D. . . . 34712 1 12 Regina Fluhrer R. . . . 34712 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34712 _Assembly.ID 1 _Assembly.Name 'Alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase A (E.C.2.4.1.155)' _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 . . . . . . 34712 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34712 _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 ; KKKLGFFLVTFLFIWGMMLL HFTIQQRKK ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.4.1.155 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3607.530 _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 '6-N-acetylglucosaminyltransferase V' common 34712 1 'Alpha-mannoside beta-1' common 34712 1 GNT-V common 34712 1 'GlcNAc-T V' common 34712 1 'Mannoside acetylglucosaminyltransferase 5' common 34712 1 'N-acetylglucosaminyl-transferase V' common 34712 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 11 LYS . 34712 1 2 12 LYS . 34712 1 3 13 LYS . 34712 1 4 14 LEU . 34712 1 5 15 GLY . 34712 1 6 16 PHE . 34712 1 7 17 PHE . 34712 1 8 18 LEU . 34712 1 9 19 VAL . 34712 1 10 20 THR . 34712 1 11 21 PHE . 34712 1 12 22 LEU . 34712 1 13 23 PHE . 34712 1 14 24 ILE . 34712 1 15 25 TRP . 34712 1 16 26 GLY . 34712 1 17 27 MET . 34712 1 18 28 MET . 34712 1 19 29 LEU . 34712 1 20 30 LEU . 34712 1 21 31 HIS . 34712 1 22 32 PHE . 34712 1 23 33 THR . 34712 1 24 34 ILE . 34712 1 25 35 GLN . 34712 1 26 36 GLN . 34712 1 27 37 ARG . 34712 1 28 38 LYS . 34712 1 29 39 LYS . 34712 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 34712 1 . LYS 2 2 34712 1 . LYS 3 3 34712 1 . LEU 4 4 34712 1 . GLY 5 5 34712 1 . PHE 6 6 34712 1 . PHE 7 7 34712 1 . LEU 8 8 34712 1 . VAL 9 9 34712 1 . THR 10 10 34712 1 . PHE 11 11 34712 1 . LEU 12 12 34712 1 . PHE 13 13 34712 1 . ILE 14 14 34712 1 . TRP 15 15 34712 1 . GLY 16 16 34712 1 . MET 17 17 34712 1 . MET 18 18 34712 1 . LEU 19 19 34712 1 . LEU 20 20 34712 1 . HIS 21 21 34712 1 . PHE 22 22 34712 1 . THR 23 23 34712 1 . ILE 24 24 34712 1 . GLN 25 25 34712 1 . GLN 26 26 34712 1 . ARG 27 27 34712 1 . LYS 28 28 34712 1 . LYS 29 29 34712 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 34712 _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 . . . . . . . . . . . . . 34712 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 34712 _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' . . . . . . . . . . . . . . . . 34712 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34712 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '500 uM GNTV_G22L, 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 GNTV_G22L 'natural abundance' . . 1 $entity_1 . . 500 . . uM . . . . 34712 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 34712 _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' 1 . 'Not defined' 34712 1 pH 7.0 . pH 34712 1 pressure 1 . atm 34712 1 temperature 300 . K 34712 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34712 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 34712 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34712 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34712 _Software.ID 2 _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" . . 34712 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34712 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34712 _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 'Vranken WF, Boucher W, Stevens TJ, Fogh RH, Pajon A, Llinas M, Ulrich EL, Markley JL, Ionides J, Laue ED' . . 34712 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34712 3 'peak picking' . 34712 3 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 34712 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'cryo probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 34712 _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 III' . 600 . . . 34712 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 34712 _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 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34712 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34712 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34712 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34712 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 34712 _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34712 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34712 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34712 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 34712 _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 TOCSY' . . . 34712 1 2 '2D 1H-1H NOESY' . . . 34712 1 3 '2D 1H-13C HSQC' . . . 34712 1 4 '2D 1H-15N HSQC' . . . 34712 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 LYS HA H 1 4.233 . . . . . . . A 11 LYS HA . 34712 1 2 . 1 . 1 1 1 LYS HB2 H 1 1.884 . . . . . . . A 11 LYS HB2 . 34712 1 3 . 1 . 1 1 1 LYS HG2 H 1 1.571 . . . . . . . A 11 LYS HG2 . 34712 1 4 . 1 . 1 1 1 LYS HG3 H 1 1.569 . . . . . . . A 11 LYS HG3 . 34712 1 5 . 1 . 1 1 1 LYS HD2 H 1 8.306 . . . . . . . A 11 LYS HD2 . 34712 1 6 . 1 . 1 1 1 LYS HD3 H 1 1.783 . . . . . . . A 11 LYS HD3 . 34712 1 7 . 1 . 1 1 1 LYS CA C 13 57.298 . . . . . . . A 11 LYS CA . 34712 1 8 . 1 . 1 1 1 LYS CB C 13 31.731 . . . . . . . A 11 LYS CB . 34712 1 9 . 1 . 1 1 1 LYS CG C 13 24.186 . . . . . . . A 11 LYS CG . 34712 1 10 . 1 . 1 1 1 LYS CD C 13 28.296 . . . . . . . A 11 LYS CD . 34712 1 11 . 1 . 1 1 1 LYS N N 15 126.403 . . . . . . . A 11 LYS N . 34712 1 12 . 1 . 1 3 3 LYS H H 1 8.111 . . . . . . . A 13 LYS H . 34712 1 13 . 1 . 1 3 3 LYS HA H 1 4.209 . . . . . . . A 13 LYS HA . 34712 1 14 . 1 . 1 3 3 LYS HB2 H 1 1.906 . . . . . . . A 13 LYS HB2 . 34712 1 15 . 1 . 1 3 3 LYS HB3 H 1 1.917 . . . . . . . A 13 LYS HB3 . 34712 1 16 . 1 . 1 3 3 LYS HG2 H 1 1.598 . . . . . . . A 13 LYS HG2 . 34712 1 17 . 1 . 1 3 3 LYS HG3 H 1 1.468 . . . . . . . A 13 LYS HG3 . 34712 1 18 . 1 . 1 3 3 LYS HD3 H 1 1.747 . . . . . . . A 13 LYS HD3 . 34712 1 19 . 1 . 1 3 3 LYS CA C 13 58.041 . . . . . . . A 13 LYS CA . 34712 1 20 . 1 . 1 3 3 LYS CB C 13 31.6 . . . . . . . A 13 LYS CB . 34712 1 21 . 1 . 1 3 3 LYS CG C 13 24.455 . . . . . . . A 13 LYS CG . 34712 1 22 . 1 . 1 3 3 LYS CD C 13 28.671 . . . . . . . A 13 LYS CD . 34712 1 23 . 1 . 1 3 3 LYS N N 15 118.595 . . . . . . . A 13 LYS N . 34712 1 24 . 1 . 1 4 4 LEU H H 1 7.704 . . . . . . . A 14 LEU H . 34712 1 25 . 1 . 1 4 4 LEU HA H 1 4.322 . . . . . . . A 14 LEU HA . 34712 1 26 . 1 . 1 4 4 LEU HB3 H 1 1.758 . . . . . . . A 14 LEU HB3 . 34712 1 27 . 1 . 1 4 4 LEU HG H 1 1.766 . . . . . . . A 14 LEU HG . 34712 1 28 . 1 . 1 4 4 LEU HD11 H 1 1.01 . . . . . . . A 14 LEU HD11 . 34712 1 29 . 1 . 1 4 4 LEU HD12 H 1 1.01 . . . . . . . A 14 LEU HD12 . 34712 1 30 . 1 . 1 4 4 LEU HD13 H 1 1.01 . . . . . . . A 14 LEU HD13 . 34712 1 31 . 1 . 1 4 4 LEU HD21 H 1 0.96 . . . . . . . A 14 LEU HD21 . 34712 1 32 . 1 . 1 4 4 LEU HD22 H 1 0.96 . . . . . . . A 14 LEU HD22 . 34712 1 33 . 1 . 1 4 4 LEU HD23 H 1 0.96 . . . . . . . A 14 LEU HD23 . 34712 1 34 . 1 . 1 4 4 LEU CA C 13 57.1 . . . . . . . A 14 LEU CA . 34712 1 35 . 1 . 1 4 4 LEU CB C 13 41.308 . . . . . . . A 14 LEU CB . 34712 1 36 . 1 . 1 4 4 LEU CG C 13 26.467 . . . . . . . A 14 LEU CG . 34712 1 37 . 1 . 1 4 4 LEU CD1 C 13 22.713 . . . . . . . A 14 LEU CD1 . 34712 1 38 . 1 . 1 4 4 LEU CD2 C 13 22.449 . . . . . . . A 14 LEU CD2 . 34712 1 39 . 1 . 1 4 4 LEU N N 15 118.663 . . . . . . . A 14 LEU N . 34712 1 40 . 1 . 1 5 5 GLY H H 1 8.076 . . . . . . . A 15 GLY H . 34712 1 41 . 1 . 1 5 5 GLY HA2 H 1 3.861 . . . . . . . A 15 GLY HA2 . 34712 1 42 . 1 . 1 5 5 GLY HA3 H 1 3.861 . . . . . . . A 15 GLY HA3 . 34712 1 43 . 1 . 1 5 5 GLY CA C 13 46.507 . . . . . . . A 15 GLY CA . 34712 1 44 . 1 . 1 5 5 GLY N N 15 104.55 . . . . . . . A 15 GLY N . 34712 1 45 . 1 . 1 6 6 PHE H H 1 7.713 . . . . . . . A 16 PHE H . 34712 1 46 . 1 . 1 6 6 PHE HA H 1 4.334 . . . . . . . A 16 PHE HA . 34712 1 47 . 1 . 1 6 6 PHE HB2 H 1 3.133 . . . . . . . A 16 PHE HB2 . 34712 1 48 . 1 . 1 6 6 PHE HB3 H 1 3.131 . . . . . . . A 16 PHE HB3 . 34712 1 49 . 1 . 1 6 6 PHE HD1 H 1 7.043 . . . . . . . A 16 PHE HD1 . 34712 1 50 . 1 . 1 6 6 PHE HD2 H 1 7.043 . . . . . . . A 16 PHE HD2 . 34712 1 51 . 1 . 1 6 6 PHE HZ H 1 7.221 . . . . . . . A 16 PHE HZ . 34712 1 52 . 1 . 1 6 6 PHE CA C 13 60.182 . . . . . . . A 16 PHE CA . 34712 1 53 . 1 . 1 6 6 PHE CB C 13 38.225 . . . . . . . A 16 PHE CB . 34712 1 54 . 1 . 1 6 6 PHE CD1 C 13 130.543 . . . . . . . A 16 PHE CD1 . 34712 1 55 . 1 . 1 6 6 PHE CZ C 13 128.887 . . . . . . . A 16 PHE CZ . 34712 1 56 . 1 . 1 6 6 PHE N N 15 119.045 . . . . . . . A 16 PHE N . 34712 1 57 . 1 . 1 7 7 PHE H H 1 8.081 . . . . . . . A 17 PHE H . 34712 1 58 . 1 . 1 7 7 PHE HA H 1 4.222 . . . . . . . A 17 PHE HA . 34712 1 59 . 1 . 1 7 7 PHE HB3 H 1 3.287 . . . . . . . A 17 PHE HB3 . 34712 1 60 . 1 . 1 7 7 PHE HD1 H 1 7.307 . . . . . . . A 17 PHE HD1 . 34712 1 61 . 1 . 1 7 7 PHE HD2 H 1 7.307 . . . . . . . A 17 PHE HD2 . 34712 1 62 . 1 . 1 7 7 PHE CA C 13 61.149 . . . . . . . A 17 PHE CA . 34712 1 63 . 1 . 1 7 7 PHE CB C 13 37.941 . . . . . . . A 17 PHE CB . 34712 1 64 . 1 . 1 7 7 PHE CD1 C 13 130.783 . . . . . . . A 17 PHE CD1 . 34712 1 65 . 1 . 1 7 7 PHE N N 15 120.582 . . . . . . . A 17 PHE N . 34712 1 66 . 1 . 1 8 8 LEU H H 1 8.27 . . . . . . . A 18 LEU H . 34712 1 67 . 1 . 1 8 8 LEU HA H 1 4.165 . . . . . . . A 18 LEU HA . 34712 1 68 . 1 . 1 8 8 LEU HB2 H 1 1.765 . . . . . . . A 18 LEU HB2 . 34712 1 69 . 1 . 1 8 8 LEU HB3 H 1 1.871 . . . . . . . A 18 LEU HB3 . 34712 1 70 . 1 . 1 8 8 LEU HD11 H 1 0.964 . . . . . . . A 18 LEU HD11 . 34712 1 71 . 1 . 1 8 8 LEU HD12 H 1 0.964 . . . . . . . A 18 LEU HD12 . 34712 1 72 . 1 . 1 8 8 LEU HD13 H 1 0.964 . . . . . . . A 18 LEU HD13 . 34712 1 73 . 1 . 1 8 8 LEU CA C 13 57.887 . . . . . . . A 18 LEU CA . 34712 1 74 . 1 . 1 8 8 LEU CB C 13 41.323 . . . . . . . A 18 LEU CB . 34712 1 75 . 1 . 1 8 8 LEU CD1 C 13 21.422 . . . . . . . A 18 LEU CD1 . 34712 1 76 . 1 . 1 8 8 LEU N N 15 120.007 . . . . . . . A 18 LEU N . 34712 1 77 . 1 . 1 9 9 VAL H H 1 8.189 . . . . . . . A 19 VAL H . 34712 1 78 . 1 . 1 9 9 VAL HA H 1 3.784 . . . . . . . A 19 VAL HA . 34712 1 79 . 1 . 1 9 9 VAL HB H 1 2.136 . . . . . . . A 19 VAL HB . 34712 1 80 . 1 . 1 9 9 VAL HG11 H 1 0.983 . . . . . . . A 19 VAL HG11 . 34712 1 81 . 1 . 1 9 9 VAL HG12 H 1 0.983 . . . . . . . A 19 VAL HG12 . 34712 1 82 . 1 . 1 9 9 VAL HG13 H 1 0.983 . . . . . . . A 19 VAL HG13 . 34712 1 83 . 1 . 1 9 9 VAL HG21 H 1 1.11 . . . . . . . A 19 VAL HG21 . 34712 1 84 . 1 . 1 9 9 VAL HG22 H 1 1.11 . . . . . . . A 19 VAL HG22 . 34712 1 85 . 1 . 1 9 9 VAL HG23 H 1 1.11 . . . . . . . A 19 VAL HG23 . 34712 1 86 . 1 . 1 9 9 VAL CA C 13 66.026 . . . . . . . A 19 VAL CA . 34712 1 87 . 1 . 1 9 9 VAL CB C 13 31.013 . . . . . . . A 19 VAL CB . 34712 1 88 . 1 . 1 9 9 VAL CG1 C 13 21.069 . . . . . . . A 19 VAL CG1 . 34712 1 89 . 1 . 1 9 9 VAL CG2 C 13 19.939 . . . . . . . A 19 VAL CG2 . 34712 1 90 . 1 . 1 9 9 VAL N N 15 116.133 . . . . . . . A 19 VAL N . 34712 1 91 . 1 . 1 10 10 THR H H 1 7.612 . . . . . . . A 20 THR H . 34712 1 92 . 1 . 1 10 10 THR HA H 1 3.936 . . . . . . . A 20 THR HA . 34712 1 93 . 1 . 1 10 10 THR HB H 1 4.169 . . . . . . . A 20 THR HB . 34712 1 94 . 1 . 1 10 10 THR HG21 H 1 1.148 . . . . . . . A 20 THR HG21 . 34712 1 95 . 1 . 1 10 10 THR HG22 H 1 1.148 . . . . . . . A 20 THR HG22 . 34712 1 96 . 1 . 1 10 10 THR HG23 H 1 1.148 . . . . . . . A 20 THR HG23 . 34712 1 97 . 1 . 1 10 10 THR CA C 13 66.39 . . . . . . . A 20 THR CA . 34712 1 98 . 1 . 1 10 10 THR CB C 13 68.201 . . . . . . . A 20 THR CB . 34712 1 99 . 1 . 1 10 10 THR CG2 C 13 20.012 . . . . . . . A 20 THR CG2 . 34712 1 100 . 1 . 1 10 10 THR N N 15 114.587 . . . . . . . A 20 THR N . 34712 1 101 . 1 . 1 11 11 PHE H H 1 8.28 . . . . . . . A 21 PHE H . 34712 1 102 . 1 . 1 11 11 PHE HA H 1 4.211 . . . . . . . A 21 PHE HA . 34712 1 103 . 1 . 1 11 11 PHE HB2 H 1 3.038 . . . . . . . A 21 PHE HB2 . 34712 1 104 . 1 . 1 11 11 PHE HB3 H 1 3.09 . . . . . . . A 21 PHE HB3 . 34712 1 105 . 1 . 1 11 11 PHE HD1 H 1 7.144 . . . . . . . A 21 PHE HD1 . 34712 1 106 . 1 . 1 11 11 PHE HD2 H 1 7.144 . . . . . . . A 21 PHE HD2 . 34712 1 107 . 1 . 1 11 11 PHE CA C 13 61.149 . . . . . . . A 21 PHE CA . 34712 1 108 . 1 . 1 11 11 PHE CB C 13 38.118 . . . . . . . A 21 PHE CB . 34712 1 109 . 1 . 1 11 11 PHE CD2 C 13 130.797 . . . . . . . A 21 PHE CD2 . 34712 1 110 . 1 . 1 11 11 PHE N N 15 121.634 . . . . . . . A 21 PHE N . 34712 1 111 . 1 . 1 12 12 LEU H H 1 8.458 . . . . . . . A 22 LEU H . 34712 1 112 . 1 . 1 12 12 LEU HA H 1 4.12 . . . . . . . A 22 LEU HA . 34712 1 113 . 1 . 1 12 12 LEU HB2 H 1 2.059 . . . . . . . A 22 LEU HB2 . 34712 1 114 . 1 . 1 12 12 LEU HB3 H 1 1.564 . . . . . . . A 22 LEU HB3 . 34712 1 115 . 1 . 1 12 12 LEU HD11 H 1 0.965 . . . . . . . A 22 LEU HD11 . 34712 1 116 . 1 . 1 12 12 LEU HD12 H 1 0.965 . . . . . . . A 22 LEU HD12 . 34712 1 117 . 1 . 1 12 12 LEU HD13 H 1 0.965 . . . . . . . A 22 LEU HD13 . 34712 1 118 . 1 . 1 12 12 LEU CA C 13 57.428 . . . . . . . A 22 LEU CA . 34712 1 119 . 1 . 1 12 12 LEU CB C 13 41.033 . . . . . . . A 22 LEU CB . 34712 1 120 . 1 . 1 12 12 LEU N N 15 118.3 . . . . . . . A 22 LEU N . 34712 1 121 . 1 . 1 13 13 PHE H H 1 8.39 . . . . . . . A 23 PHE H . 34712 1 122 . 1 . 1 13 13 PHE HA H 1 4.325 . . . . . . . A 23 PHE HA . 34712 1 123 . 1 . 1 13 13 PHE HB2 H 1 3.327 . . . . . . . A 23 PHE HB2 . 34712 1 124 . 1 . 1 13 13 PHE HB3 H 1 3.357 . . . . . . . A 23 PHE HB3 . 34712 1 125 . 1 . 1 13 13 PHE HD1 H 1 7.232 . . . . . . . A 23 PHE HD1 . 34712 1 126 . 1 . 1 13 13 PHE HD2 H 1 7.232 . . . . . . . A 23 PHE HD2 . 34712 1 127 . 1 . 1 13 13 PHE CA C 13 60.781 . . . . . . . A 23 PHE CA . 34712 1 128 . 1 . 1 13 13 PHE CB C 13 38.505 . . . . . . . A 23 PHE CB . 34712 1 129 . 1 . 1 13 13 PHE CD2 C 13 130.828 . . . . . . . A 23 PHE CD2 . 34712 1 130 . 1 . 1 13 13 PHE N N 15 120.789 . . . . . . . A 23 PHE N . 34712 1 131 . 1 . 1 14 14 ILE H H 1 8.39 . . . . . . . A 24 ILE H . 34712 1 132 . 1 . 1 14 14 ILE HA H 1 3.613 . . . . . . . A 24 ILE HA . 34712 1 133 . 1 . 1 14 14 ILE HB H 1 1.979 . . . . . . . A 24 ILE HB . 34712 1 134 . 1 . 1 14 14 ILE HG13 H 1 1.289 . . . . . . . A 24 ILE HG13 . 34712 1 135 . 1 . 1 14 14 ILE HD11 H 1 0.887 . . . . . . . A 24 ILE HD11 . 34712 1 136 . 1 . 1 14 14 ILE HD12 H 1 0.887 . . . . . . . A 24 ILE HD12 . 34712 1 137 . 1 . 1 14 14 ILE HD13 H 1 0.887 . . . . . . . A 24 ILE HD13 . 34712 1 138 . 1 . 1 14 14 ILE CA C 13 64.427 . . . . . . . A 24 ILE CA . 34712 1 139 . 1 . 1 14 14 ILE CB C 13 37.216 . . . . . . . A 24 ILE CB . 34712 1 140 . 1 . 1 14 14 ILE CG1 C 13 28.075 . . . . . . . A 24 ILE CG1 . 34712 1 141 . 1 . 1 14 14 ILE CD1 C 13 11.486 . . . . . . . A 24 ILE CD1 . 34712 1 142 . 1 . 1 14 14 ILE N N 15 121.179 . . . . . . . A 24 ILE N . 34712 1 143 . 1 . 1 15 15 TRP H H 1 8.79 . . . . . . . A 25 TRP H . 34712 1 144 . 1 . 1 15 15 TRP HA H 1 4.341 . . . . . . . A 25 TRP HA . 34712 1 145 . 1 . 1 15 15 TRP HB2 H 1 2.957 . . . . . . . A 25 TRP HB2 . 34712 1 146 . 1 . 1 15 15 TRP HB3 H 1 3.147 . . . . . . . A 25 TRP HB3 . 34712 1 147 . 1 . 1 15 15 TRP HD1 H 1 6.927 . . . . . . . A 25 TRP HD1 . 34712 1 148 . 1 . 1 15 15 TRP HE1 H 1 8.948 . . . . . . . A 25 TRP HE1 . 34712 1 149 . 1 . 1 15 15 TRP HE3 H 1 7.542 . . . . . . . A 25 TRP HE3 . 34712 1 150 . 1 . 1 15 15 TRP HZ2 H 1 7.336 . . . . . . . A 25 TRP HZ2 . 34712 1 151 . 1 . 1 15 15 TRP HZ3 H 1 7.061 . . . . . . . A 25 TRP HZ3 . 34712 1 152 . 1 . 1 15 15 TRP HH2 H 1 7.131 . . . . . . . A 25 TRP HH2 . 34712 1 153 . 1 . 1 15 15 TRP CA C 13 59.723 . . . . . . . A 25 TRP CA . 34712 1 154 . 1 . 1 15 15 TRP CB C 13 28.291 . . . . . . . A 25 TRP CB . 34712 1 155 . 1 . 1 15 15 TRP CD1 C 13 125.103 . . . . . . . A 25 TRP CD1 . 34712 1 156 . 1 . 1 15 15 TRP CE3 C 13 120.23 . . . . . . . A 25 TRP CE3 . 34712 1 157 . 1 . 1 15 15 TRP CZ2 C 13 113.097 . . . . . . . A 25 TRP CZ2 . 34712 1 158 . 1 . 1 15 15 TRP CZ3 C 13 120.694 . . . . . . . A 25 TRP CZ3 . 34712 1 159 . 1 . 1 15 15 TRP CH2 C 13 123.377 . . . . . . . A 25 TRP CH2 . 34712 1 160 . 1 . 1 15 15 TRP N N 15 121.148 . . . . . . . A 25 TRP N . 34712 1 161 . 1 . 1 15 15 TRP NE1 N 15 124.01 . . . . . . . A 25 TRP NE1 . 34712 1 162 . 1 . 1 16 16 GLY H H 1 8.219 . . . . . . . A 26 GLY H . 34712 1 163 . 1 . 1 16 16 GLY HA2 H 1 3.883 . . . . . . . A 26 GLY HA2 . 34712 1 164 . 1 . 1 16 16 GLY HA3 H 1 3.648 . . . . . . . A 26 GLY HA3 . 34712 1 165 . 1 . 1 16 16 GLY CA C 13 46.526 . . . . . . . A 26 GLY CA . 34712 1 166 . 1 . 1 16 16 GLY N N 15 104.872 . . . . . . . A 26 GLY N . 34712 1 167 . 1 . 1 17 17 MET H H 1 7.954 . . . . . . . A 27 MET H . 34712 1 168 . 1 . 1 17 17 MET HA H 1 4.272 . . . . . . . A 27 MET HA . 34712 1 169 . 1 . 1 17 17 MET HB2 H 1 2.162 . . . . . . . A 27 MET HB2 . 34712 1 170 . 1 . 1 17 17 MET HB3 H 1 1.968 . . . . . . . A 27 MET HB3 . 34712 1 171 . 1 . 1 17 17 MET HG2 H 1 2.331 . . . . . . . A 27 MET HG2 . 34712 1 172 . 1 . 1 17 17 MET HG3 H 1 2.227 . . . . . . . A 27 MET HG3 . 34712 1 173 . 1 . 1 17 17 MET CA C 13 57.279 . . . . . . . A 27 MET CA . 34712 1 174 . 1 . 1 17 17 MET CB C 13 31.131 . . . . . . . A 27 MET CB . 34712 1 175 . 1 . 1 17 17 MET CG C 13 31.415 . . . . . . . A 27 MET CG . 34712 1 176 . 1 . 1 17 17 MET N N 15 121.105 . . . . . . . A 27 MET N . 34712 1 177 . 1 . 1 18 18 MET H H 1 8.441 . . . . . . . A 28 MET H . 34712 1 178 . 1 . 1 18 18 MET HA H 1 4.085 . . . . . . . A 28 MET HA . 34712 1 179 . 1 . 1 18 18 MET HB2 H 1 2.218 . . . . . . . A 28 MET HB2 . 34712 1 180 . 1 . 1 18 18 MET HB3 H 1 1.975 . . . . . . . A 28 MET HB3 . 34712 1 181 . 1 . 1 18 18 MET HG2 H 1 2.444 . . . . . . . A 28 MET HG2 . 34712 1 182 . 1 . 1 18 18 MET HG3 H 1 2.659 . . . . . . . A 28 MET HG3 . 34712 1 183 . 1 . 1 18 18 MET CA C 13 58.472 . . . . . . . A 28 MET CA . 34712 1 184 . 1 . 1 18 18 MET CB C 13 31.187 . . . . . . . A 28 MET CB . 34712 1 185 . 1 . 1 18 18 MET CG C 13 31.458 . . . . . . . A 28 MET CG . 34712 1 186 . 1 . 1 18 18 MET N N 15 120.872 . . . . . . . A 28 MET N . 34712 1 187 . 1 . 1 19 19 LEU H H 1 8.241 . . . . . . . A 29 LEU H . 34712 1 188 . 1 . 1 19 19 LEU HA H 1 4.079 . . . . . . . A 29 LEU HA . 34712 1 189 . 1 . 1 19 19 LEU HB2 H 1 1.544 . . . . . . . A 29 LEU HB2 . 34712 1 190 . 1 . 1 19 19 LEU HB3 H 1 1.587 . . . . . . . A 29 LEU HB3 . 34712 1 191 . 1 . 1 19 19 LEU HG H 1 1.486 . . . . . . . A 29 LEU HG . 34712 1 192 . 1 . 1 19 19 LEU HD11 H 1 0.75 . . . . . . . A 29 LEU HD11 . 34712 1 193 . 1 . 1 19 19 LEU HD12 H 1 0.75 . . . . . . . A 29 LEU HD12 . 34712 1 194 . 1 . 1 19 19 LEU HD13 H 1 0.75 . . . . . . . A 29 LEU HD13 . 34712 1 195 . 1 . 1 19 19 LEU CA C 13 57.432 . . . . . . . A 29 LEU CA . 34712 1 196 . 1 . 1 19 19 LEU CB C 13 40.87 . . . . . . . A 29 LEU CB . 34712 1 197 . 1 . 1 19 19 LEU CG C 13 26.089 . . . . . . . A 29 LEU CG . 34712 1 198 . 1 . 1 19 19 LEU CD1 C 13 22.295 . . . . . . . A 29 LEU CD1 . 34712 1 199 . 1 . 1 19 19 LEU CD2 C 13 22.88 . . . . . . . A 29 LEU CD2 . 34712 1 200 . 1 . 1 19 19 LEU N N 15 120.104 . . . . . . . A 29 LEU N . 34712 1 201 . 1 . 1 20 20 LEU H H 1 8.237 . . . . . . . A 30 LEU H . 34712 1 202 . 1 . 1 20 20 LEU HA H 1 4.103 . . . . . . . A 30 LEU HA . 34712 1 203 . 1 . 1 20 20 LEU HB2 H 1 1.968 . . . . . . . A 30 LEU HB2 . 34712 1 204 . 1 . 1 20 20 LEU HB3 H 1 1.726 . . . . . . . A 30 LEU HB3 . 34712 1 205 . 1 . 1 20 20 LEU HD11 H 1 0.915 . . . . . . . A 30 LEU HD11 . 34712 1 206 . 1 . 1 20 20 LEU HD12 H 1 0.915 . . . . . . . A 30 LEU HD12 . 34712 1 207 . 1 . 1 20 20 LEU HD13 H 1 0.915 . . . . . . . A 30 LEU HD13 . 34712 1 208 . 1 . 1 20 20 LEU HD21 H 1 0.888 . . . . . . . A 30 LEU HD21 . 34712 1 209 . 1 . 1 20 20 LEU HD22 H 1 0.888 . . . . . . . A 30 LEU HD22 . 34712 1 210 . 1 . 1 20 20 LEU HD23 H 1 0.888 . . . . . . . A 30 LEU HD23 . 34712 1 211 . 1 . 1 20 20 LEU CA C 13 58.126 . . . . . . . A 30 LEU CA . 34712 1 212 . 1 . 1 20 20 LEU CB C 13 40.97 . . . . . . . A 30 LEU CB . 34712 1 213 . 1 . 1 20 20 LEU CD1 C 13 22.087 . . . . . . . A 30 LEU CD1 . 34712 1 214 . 1 . 1 20 20 LEU CD2 C 13 23.661 . . . . . . . A 30 LEU CD2 . 34712 1 215 . 1 . 1 20 20 LEU N N 15 123.391 . . . . . . . A 30 LEU N . 34712 1 216 . 1 . 1 21 21 HIS H H 1 8.385 . . . . . . . A 31 HIS H . 34712 1 217 . 1 . 1 21 21 HIS HA H 1 4.189 . . . . . . . A 31 HIS HA . 34712 1 218 . 1 . 1 21 21 HIS HB2 H 1 3.228 . . . . . . . A 31 HIS HB2 . 34712 1 219 . 1 . 1 21 21 HIS HB3 H 1 3.228 . . . . . . . A 31 HIS HB3 . 34712 1 220 . 1 . 1 21 21 HIS HD2 H 1 6.785 . . . . . . . A 31 HIS HD2 . 34712 1 221 . 1 . 1 21 21 HIS HE1 H 1 7.56 . . . . . . . A 31 HIS HE1 . 34712 1 222 . 1 . 1 21 21 HIS CA C 13 60.273 . . . . . . . A 31 HIS CA . 34712 1 223 . 1 . 1 21 21 HIS CB C 13 29.198 . . . . . . . A 31 HIS CB . 34712 1 224 . 1 . 1 21 21 HIS CD2 C 13 120.149 . . . . . . . A 31 HIS CD2 . 34712 1 225 . 1 . 1 21 21 HIS CE1 C 13 136.915 . . . . . . . A 31 HIS CE1 . 34712 1 226 . 1 . 1 21 21 HIS N N 15 118.226 . . . . . . . A 31 HIS N . 34712 1 227 . 1 . 1 22 22 PHE H H 1 8.789 . . . . . . . A 32 PHE H . 34712 1 228 . 1 . 1 22 22 PHE HA H 1 4.241 . . . . . . . A 32 PHE HA . 34712 1 229 . 1 . 1 22 22 PHE HB2 H 1 3.32 . . . . . . . A 32 PHE HB2 . 34712 1 230 . 1 . 1 22 22 PHE HB3 H 1 3.322 . . . . . . . A 32 PHE HB3 . 34712 1 231 . 1 . 1 22 22 PHE HD1 H 1 7.232 . . . . . . . A 32 PHE HD1 . 34712 1 232 . 1 . 1 22 22 PHE HD2 H 1 7.232 . . . . . . . A 32 PHE HD2 . 34712 1 233 . 1 . 1 22 22 PHE CA C 13 60.722 . . . . . . . A 32 PHE CA . 34712 1 234 . 1 . 1 22 22 PHE CB C 13 38.505 . . . . . . . A 32 PHE CB . 34712 1 235 . 1 . 1 22 22 PHE CD2 C 13 130.828 . . . . . . . A 32 PHE CD2 . 34712 1 236 . 1 . 1 22 22 PHE N N 15 119.29 . . . . . . . A 32 PHE N . 34712 1 237 . 1 . 1 23 23 THR H H 1 8.388 . . . . . . . A 33 THR H . 34712 1 238 . 1 . 1 23 23 THR HA H 1 3.817 . . . . . . . A 33 THR HA . 34712 1 239 . 1 . 1 23 23 THR HB H 1 4.514 . . . . . . . A 33 THR HB . 34712 1 240 . 1 . 1 23 23 THR HG21 H 1 1.289 . . . . . . . A 33 THR HG21 . 34712 1 241 . 1 . 1 23 23 THR HG22 H 1 1.289 . . . . . . . A 33 THR HG22 . 34712 1 242 . 1 . 1 23 23 THR HG23 H 1 1.289 . . . . . . . A 33 THR HG23 . 34712 1 243 . 1 . 1 23 23 THR CA C 13 66.801 . . . . . . . A 33 THR CA . 34712 1 244 . 1 . 1 23 23 THR CB C 13 68.324 . . . . . . . A 33 THR CB . 34712 1 245 . 1 . 1 23 23 THR CG2 C 13 19.567 . . . . . . . A 33 THR CG2 . 34712 1 246 . 1 . 1 23 23 THR N N 15 115.76 . . . . . . . A 33 THR N . 34712 1 247 . 1 . 1 24 24 ILE H H 1 8.445 . . . . . . . A 34 ILE H . 34712 1 248 . 1 . 1 24 24 ILE HA H 1 3.621 . . . . . . . A 34 ILE HA . 34712 1 249 . 1 . 1 24 24 ILE HB H 1 1.957 . . . . . . . A 34 ILE HB . 34712 1 250 . 1 . 1 24 24 ILE HG12 H 1 1.782 . . . . . . . A 34 ILE HG12 . 34712 1 251 . 1 . 1 24 24 ILE HG13 H 1 1.122 . . . . . . . A 34 ILE HG13 . 34712 1 252 . 1 . 1 24 24 ILE HG21 H 1 0.888 . . . . . . . A 34 ILE HG21 . 34712 1 253 . 1 . 1 24 24 ILE HG22 H 1 0.888 . . . . . . . A 34 ILE HG22 . 34712 1 254 . 1 . 1 24 24 ILE HG23 H 1 0.888 . . . . . . . A 34 ILE HG23 . 34712 1 255 . 1 . 1 24 24 ILE HD11 H 1 0.791 . . . . . . . A 34 ILE HD11 . 34712 1 256 . 1 . 1 24 24 ILE HD12 H 1 0.791 . . . . . . . A 34 ILE HD12 . 34712 1 257 . 1 . 1 24 24 ILE HD13 H 1 0.791 . . . . . . . A 34 ILE HD13 . 34712 1 258 . 1 . 1 24 24 ILE CA C 13 64.975 . . . . . . . A 34 ILE CA . 34712 1 259 . 1 . 1 24 24 ILE CB C 13 37.216 . . . . . . . A 34 ILE CB . 34712 1 260 . 1 . 1 24 24 ILE CG1 C 13 28.296 . . . . . . . A 34 ILE CG1 . 34712 1 261 . 1 . 1 24 24 ILE CG2 C 13 16.011 . . . . . . . A 34 ILE CG2 . 34712 1 262 . 1 . 1 24 24 ILE CD1 C 13 11.588 . . . . . . . A 34 ILE CD1 . 34712 1 263 . 1 . 1 24 24 ILE N N 15 122.61 . . . . . . . A 34 ILE N . 34712 1 264 . 1 . 1 25 25 GLN H H 1 8.103 . . . . . . . A 35 GLN H . 34712 1 265 . 1 . 1 25 25 GLN HA H 1 3.939 . . . . . . . A 35 GLN HA . 34712 1 266 . 1 . 1 25 25 GLN HB2 H 1 2.099 . . . . . . . A 35 GLN HB2 . 34712 1 267 . 1 . 1 25 25 GLN HB3 H 1 2.099 . . . . . . . A 35 GLN HB3 . 34712 1 268 . 1 . 1 25 25 GLN HG2 H 1 2.329 . . . . . . . A 35 GLN HG2 . 34712 1 269 . 1 . 1 25 25 GLN CA C 13 58.214 . . . . . . . A 35 GLN CA . 34712 1 270 . 1 . 1 25 25 GLN CB C 13 27.516 . . . . . . . A 35 GLN CB . 34712 1 271 . 1 . 1 25 25 GLN CG C 13 32.899 . . . . . . . A 35 GLN CG . 34712 1 272 . 1 . 1 25 25 GLN N N 15 117.329 . . . . . . . A 35 GLN N . 34712 1 273 . 1 . 1 26 26 GLN H H 1 7.98 . . . . . . . A 36 GLN H . 34712 1 274 . 1 . 1 26 26 GLN HA H 1 3.991 . . . . . . . A 36 GLN HA . 34712 1 275 . 1 . 1 26 26 GLN HB2 H 1 2.055 . . . . . . . A 36 GLN HB2 . 34712 1 276 . 1 . 1 26 26 GLN HB3 H 1 2.055 . . . . . . . A 36 GLN HB3 . 34712 1 277 . 1 . 1 26 26 GLN HG2 H 1 2.136 . . . . . . . A 36 GLN HG2 . 34712 1 278 . 1 . 1 26 26 GLN HG3 H 1 2.138 . . . . . . . A 36 GLN HG3 . 34712 1 279 . 1 . 1 26 26 GLN CA C 13 57.31 . . . . . . . A 36 GLN CA . 34712 1 280 . 1 . 1 26 26 GLN CB C 13 27.535 . . . . . . . A 36 GLN CB . 34712 1 281 . 1 . 1 26 26 GLN CG C 13 32.679 . . . . . . . A 36 GLN CG . 34712 1 282 . 1 . 1 26 26 GLN N N 15 116.556 . . . . . . . A 36 GLN N . 34712 1 283 . 1 . 1 27 27 ARG H H 1 8.026 . . . . . . . A 37 ARG H . 34712 1 284 . 1 . 1 27 27 ARG HA H 1 4.127 . . . . . . . A 37 ARG HA . 34712 1 285 . 1 . 1 27 27 ARG HB2 H 1 1.966 . . . . . . . A 37 ARG HB2 . 34712 1 286 . 1 . 1 27 27 ARG HB3 H 1 1.968 . . . . . . . A 37 ARG HB3 . 34712 1 287 . 1 . 1 27 27 ARG HG2 H 1 1.825 . . . . . . . A 37 ARG HG2 . 34712 1 288 . 1 . 1 27 27 ARG HG3 H 1 1.73 . . . . . . . A 37 ARG HG3 . 34712 1 289 . 1 . 1 27 27 ARG HD2 H 1 3.145 . . . . . . . A 37 ARG HD2 . 34712 1 290 . 1 . 1 27 27 ARG HD3 H 1 3.145 . . . . . . . A 37 ARG HD3 . 34712 1 291 . 1 . 1 27 27 ARG CA C 13 57.417 . . . . . . . A 37 ARG CA . 34712 1 292 . 1 . 1 27 27 ARG CB C 13 29.147 . . . . . . . A 37 ARG CB . 34712 1 293 . 1 . 1 27 27 ARG CG C 13 26.548 . . . . . . . A 37 ARG CG . 34712 1 294 . 1 . 1 27 27 ARG CD C 13 42.382 . . . . . . . A 37 ARG CD . 34712 1 295 . 1 . 1 27 27 ARG N N 15 118.681 . . . . . . . A 37 ARG N . 34712 1 296 . 1 . 1 28 28 LYS H H 1 8.077 . . . . . . . A 38 LYS H . 34712 1 297 . 1 . 1 28 28 LYS HA H 1 4.16 . . . . . . . A 38 LYS HA . 34712 1 298 . 1 . 1 28 28 LYS HB3 H 1 1.902 . . . . . . . A 38 LYS HB3 . 34712 1 299 . 1 . 1 28 28 LYS HG2 H 1 1.658 . . . . . . . A 38 LYS HG2 . 34712 1 300 . 1 . 1 28 28 LYS HG3 H 1 1.473 . . . . . . . A 38 LYS HG3 . 34712 1 301 . 1 . 1 28 28 LYS HD3 H 1 1.659 . . . . . . . A 38 LYS HD3 . 34712 1 302 . 1 . 1 28 28 LYS CA C 13 57.18 . . . . . . . A 38 LYS CA . 34712 1 303 . 1 . 1 28 28 LYS CB C 13 32.139 . . . . . . . A 38 LYS CB . 34712 1 304 . 1 . 1 28 28 LYS CG C 13 24.186 . . . . . . . A 38 LYS CG . 34712 1 305 . 1 . 1 28 28 LYS CD C 13 28.67 . . . . . . . A 38 LYS CD . 34712 1 306 . 1 . 1 28 28 LYS N N 15 118.546 . . . . . . . A 38 LYS N . 34712 1 307 . 1 . 1 29 29 LYS H H 1 7.702 . . . . . . . A 39 LYS H . 34712 1 308 . 1 . 1 29 29 LYS HA H 1 4.222 . . . . . . . A 39 LYS HA . 34712 1 309 . 1 . 1 29 29 LYS HB2 H 1 1.913 . . . . . . . A 39 LYS HB2 . 34712 1 310 . 1 . 1 29 29 LYS HB3 H 1 1.911 . . . . . . . A 39 LYS HB3 . 34712 1 311 . 1 . 1 29 29 LYS HG2 H 1 1.473 . . . . . . . A 39 LYS HG2 . 34712 1 312 . 1 . 1 29 29 LYS HG3 H 1 1.567 . . . . . . . A 39 LYS HG3 . 34712 1 313 . 1 . 1 29 29 LYS HD3 H 1 1.689 . . . . . . . A 39 LYS HD3 . 34712 1 314 . 1 . 1 29 29 LYS CA C 13 56.056 . . . . . . . A 39 LYS CA . 34712 1 315 . 1 . 1 29 29 LYS CB C 13 32.139 . . . . . . . A 39 LYS CB . 34712 1 316 . 1 . 1 29 29 LYS CG C 13 24.182 . . . . . . . A 39 LYS CG . 34712 1 317 . 1 . 1 29 29 LYS CD C 13 28.433 . . . . . . . A 39 LYS CD . 34712 1 318 . 1 . 1 29 29 LYS N N 15 119.014 . . . . . . . A 39 LYS N . 34712 1 stop_ save_