data_34508 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34508 _Entry.Title ; Solution NMR Structure of APP G38P mutant TM ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-30 _Entry.Accession_date 2020-03-30 _Entry.Last_release_date 2020-07-14 _Entry.Original_release_date 2020-07-14 _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. . . . 34508 2 C. Muhle-Goll C. . . . 34508 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID APP . 34508 'MEMBRANE PROTEIN' . 34508 'gamma secretase' . 34508 transmembrane . 34508 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34508 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 103 34508 '1H chemical shifts' 223 34508 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 2 . . 2021-09-09 2020-03-30 update BMRB 'update entry citation' 34508 1 . . 2020-12-04 2020-03-30 original author 'original release' 34508 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6YHO 'BMRB Entry Tracking System' 34508 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34508 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33232115 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Altered Hinge Conformations in APP Transmembrane Helix Mutants May Affect Enzyme-Substrate Interactions of gamma-secretase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Neurosci.' _Citation.Journal_name_full 'ACS chemical neuroscience' _Citation.Journal_volume 11 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1948-7193 _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 4426 _Citation.Page_last 4433 _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 M. Silber M. . . . 34508 1 2 M. Hitzenberger M. . . . 34508 1 3 M. Zacharias M. . . . 34508 1 4 C. Muhle-Goll C. . . . 34508 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34508 _Assembly.ID 1 _Assembly.Name 'Amyloid-beta precursor protein' _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 . . . . . . 34508 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34508 _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 ; SNKGAIIGLMVGPVVIATVI VITLVMLKKK ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'Amyloid precursor protein transmembrane domain' _Entity.Mutation G38P _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3110.988 _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 ABPP common 34508 1 APP common 34508 1 APPI common 34508 1 'Alzheimer disease amyloid protein' common 34508 1 'Amyloid precursor protein' common 34508 1 'Amyloid-beta A4 protein' common 34508 1 CVAP common 34508 1 'Cerebral vascular amyloid peptide' common 34508 1 PN-II common 34508 1 PreA4 common 34508 1 'Protease nexin-II' common 34508 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 26 SER . 34508 1 2 27 ASN . 34508 1 3 28 LYS . 34508 1 4 29 GLY . 34508 1 5 30 ALA . 34508 1 6 31 ILE . 34508 1 7 32 ILE . 34508 1 8 33 GLY . 34508 1 9 34 LEU . 34508 1 10 35 MET . 34508 1 11 36 VAL . 34508 1 12 37 GLY . 34508 1 13 38 PRO . 34508 1 14 39 VAL . 34508 1 15 40 VAL . 34508 1 16 41 ILE . 34508 1 17 42 ALA . 34508 1 18 43 THR . 34508 1 19 44 VAL . 34508 1 20 45 ILE . 34508 1 21 46 VAL . 34508 1 22 47 ILE . 34508 1 23 48 THR . 34508 1 24 49 LEU . 34508 1 25 50 VAL . 34508 1 26 51 MET . 34508 1 27 52 LEU . 34508 1 28 53 LYS . 34508 1 29 54 LYS . 34508 1 30 55 LYS . 34508 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 . SER 1 1 34508 1 . ASN 2 2 34508 1 . LYS 3 3 34508 1 . GLY 4 4 34508 1 . ALA 5 5 34508 1 . ILE 6 6 34508 1 . ILE 7 7 34508 1 . GLY 8 8 34508 1 . LEU 9 9 34508 1 . MET 10 10 34508 1 . VAL 11 11 34508 1 . GLY 12 12 34508 1 . PRO 13 13 34508 1 . VAL 14 14 34508 1 . VAL 15 15 34508 1 . ILE 16 16 34508 1 . ALA 17 17 34508 1 . THR 18 18 34508 1 . VAL 19 19 34508 1 . ILE 20 20 34508 1 . VAL 21 21 34508 1 . ILE 22 22 34508 1 . THR 23 23 34508 1 . LEU 24 24 34508 1 . VAL 25 25 34508 1 . MET 26 26 34508 1 . LEU 27 27 34508 1 . LYS 28 28 34508 1 . LYS 29 29 34508 1 . LYS 30 30 34508 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 34508 _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 . . . . . . . . . . . . . 34508 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 34508 _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' . . . . . . . . . . . . . . . . 34508 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34508 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '500 uM APP G38P, 80% TFE-d2, 20% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '80% TFE-d2, 20% H2O' _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 'APP G38P' 'natural abundance' . . 1 $entity_1 . . 500 . . uM . . . . 34508 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 34508 _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 . mM 34508 1 pH 7.0 . pH 34508 1 pressure 1 . atm 34508 1 temperature 298 . K 34508 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34508 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 34508 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34508 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34508 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version 2.3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34508 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34508 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34508 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _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.' . . 34508 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34508 3 'peak picking' . 34508 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 34508 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'CP TCI' _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 34508 _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 'CP TCI' . 600 . . . 34508 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 34508 _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 1H-1H-NOESY no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34508 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 34508 _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 0.25144953 . . . . . 34508 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34508 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34508 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 34508 _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 1H-1H-NOESY . . . 34508 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 SER HA H 1 4.393 . . . . . . . A 26 SER HA . 34508 1 2 . 1 . 1 1 1 SER HB2 H 1 3.962 . . . . . . . A 26 SER HB2 . 34508 1 3 . 1 . 1 1 1 SER HB3 H 1 3.831 . . . . . . . A 26 SER HB3 . 34508 1 4 . 1 . 1 1 1 SER HG H 1 7.766 . . . . . . . A 26 SER HG . 34508 1 5 . 1 . 1 1 1 SER CA C 13 58.021 . . . . . . . A 26 SER CA . 34508 1 6 . 1 . 1 1 1 SER CB C 13 63.143 . . . . . . . A 26 SER CB . 34508 1 7 . 1 . 1 2 2 ASN HA H 1 4.792 . . . . . . . A 27 ASN HA . 34508 1 8 . 1 . 1 2 2 ASN HB2 H 1 2.909 . . . . . . . A 27 ASN HB2 . 34508 1 9 . 1 . 1 2 2 ASN HB3 H 1 2.909 . . . . . . . A 27 ASN HB3 . 34508 1 10 . 1 . 1 2 2 ASN CA C 13 52.409 . . . . . . . A 27 ASN CA . 34508 1 11 . 1 . 1 2 2 ASN CB C 13 37.119 . . . . . . . A 27 ASN CB . 34508 1 12 . 1 . 1 3 3 LYS H H 1 8.020 . . . . . . . A 28 LYS H . 34508 1 13 . 1 . 1 3 3 LYS HA H 1 4.120 . . . . . . . A 28 LYS HA . 34508 1 14 . 1 . 1 3 3 LYS HB2 H 1 1.894 . . . . . . . A 28 LYS HB2 . 34508 1 15 . 1 . 1 3 3 LYS HB3 H 1 1.852 . . . . . . . A 28 LYS HB3 . 34508 1 16 . 1 . 1 3 3 LYS HD2 H 1 1.714 . . . . . . . A 28 LYS HD2 . 34508 1 17 . 1 . 1 3 3 LYS HD3 H 1 1.714 . . . . . . . A 28 LYS HD3 . 34508 1 18 . 1 . 1 3 3 LYS CA C 13 58.000 . . . . . . . A 28 LYS CA . 34508 1 19 . 1 . 1 3 3 LYS CB C 13 31.565 . . . . . . . A 28 LYS CB . 34508 1 20 . 1 . 1 3 3 LYS CD C 13 28.316 . . . . . . . A 28 LYS CD . 34508 1 21 . 1 . 1 4 4 GLY H H 1 8.209 . . . . . . . A 29 GLY H . 34508 1 22 . 1 . 1 4 4 GLY HA2 H 1 3.853 . . . . . . . A 29 GLY HA2 . 34508 1 23 . 1 . 1 4 4 GLY HA3 H 1 3.855 . . . . . . . A 29 GLY HA3 . 34508 1 24 . 1 . 1 4 4 GLY CA C 13 45.739 . . . . . . . A 29 GLY CA . 34508 1 25 . 1 . 1 5 5 ALA H H 1 7.634 . . . . . . . A 30 ALA H . 34508 1 26 . 1 . 1 5 5 ALA HA H 1 4.230 . . . . . . . A 30 ALA HA . 34508 1 27 . 1 . 1 5 5 ALA HB1 H 1 1.486 . . . . . . . A 30 ALA HB1 . 34508 1 28 . 1 . 1 5 5 ALA HB2 H 1 1.486 . . . . . . . A 30 ALA HB2 . 34508 1 29 . 1 . 1 5 5 ALA HB3 H 1 1.486 . . . . . . . A 30 ALA HB3 . 34508 1 30 . 1 . 1 5 5 ALA CA C 13 53.531 . . . . . . . A 30 ALA CA . 34508 1 31 . 1 . 1 5 5 ALA CB C 13 17.309 . . . . . . . A 30 ALA CB . 34508 1 32 . 1 . 1 6 6 ILE H H 1 7.484 . . . . . . . A 31 ILE H . 34508 1 33 . 1 . 1 6 6 ILE HA H 1 3.945 . . . . . . . A 31 ILE HA . 34508 1 34 . 1 . 1 6 6 ILE HB H 1 2.019 . . . . . . . A 31 ILE HB . 34508 1 35 . 1 . 1 6 6 ILE HG12 H 1 1.627 . . . . . . . A 31 ILE HG12 . 34508 1 36 . 1 . 1 6 6 ILE HG13 H 1 1.296 . . . . . . . A 31 ILE HG13 . 34508 1 37 . 1 . 1 6 6 ILE HG21 H 1 0.980 . . . . . . . A 31 ILE HG21 . 34508 1 38 . 1 . 1 6 6 ILE HG22 H 1 0.980 . . . . . . . A 31 ILE HG22 . 34508 1 39 . 1 . 1 6 6 ILE HG23 H 1 0.980 . . . . . . . A 31 ILE HG23 . 34508 1 40 . 1 . 1 6 6 ILE HD11 H 1 0.896 . . . . . . . A 31 ILE HD11 . 34508 1 41 . 1 . 1 6 6 ILE HD12 H 1 0.896 . . . . . . . A 31 ILE HD12 . 34508 1 42 . 1 . 1 6 6 ILE HD13 H 1 0.896 . . . . . . . A 31 ILE HD13 . 34508 1 43 . 1 . 1 6 6 ILE CA C 13 62.951 . . . . . . . A 31 ILE CA . 34508 1 44 . 1 . 1 6 6 ILE CB C 13 37.407 . . . . . . . A 31 ILE CB . 34508 1 45 . 1 . 1 6 6 ILE CG1 C 13 27.515 . . . . . . . A 31 ILE CG1 . 34508 1 46 . 1 . 1 6 6 ILE CG2 C 13 16.218 . . . . . . . A 31 ILE CG2 . 34508 1 47 . 1 . 1 6 6 ILE CD1 C 13 11.280 . . . . . . . A 31 ILE CD1 . 34508 1 48 . 1 . 1 7 7 ILE H H 1 7.804 . . . . . . . A 32 ILE H . 34508 1 49 . 1 . 1 7 7 ILE HA H 1 3.859 . . . . . . . A 32 ILE HA . 34508 1 50 . 1 . 1 7 7 ILE HB H 1 1.930 . . . . . . . A 32 ILE HB . 34508 1 51 . 1 . 1 7 7 ILE HG12 H 1 1.267 . . . . . . . A 32 ILE HG12 . 34508 1 52 . 1 . 1 7 7 ILE HG13 H 1 1.674 . . . . . . . A 32 ILE HG13 . 34508 1 53 . 1 . 1 7 7 ILE HG21 H 1 0.948 . . . . . . . A 32 ILE HG21 . 34508 1 54 . 1 . 1 7 7 ILE HG22 H 1 0.948 . . . . . . . A 32 ILE HG22 . 34508 1 55 . 1 . 1 7 7 ILE HG23 H 1 0.948 . . . . . . . A 32 ILE HG23 . 34508 1 56 . 1 . 1 7 7 ILE HD11 H 1 0.883 . . . . . . . A 32 ILE HD11 . 34508 1 57 . 1 . 1 7 7 ILE HD12 H 1 0.883 . . . . . . . A 32 ILE HD12 . 34508 1 58 . 1 . 1 7 7 ILE HD13 H 1 0.883 . . . . . . . A 32 ILE HD13 . 34508 1 59 . 1 . 1 7 7 ILE CA C 13 63.793 . . . . . . . A 32 ILE CA . 34508 1 60 . 1 . 1 7 7 ILE CB C 13 37.103 . . . . . . . A 32 ILE CB . 34508 1 61 . 1 . 1 7 7 ILE CG1 C 13 27.856 . . . . . . . A 32 ILE CG1 . 34508 1 62 . 1 . 1 7 7 ILE CG2 C 13 15.969 . . . . . . . A 32 ILE CG2 . 34508 1 63 . 1 . 1 7 7 ILE CD1 C 13 11.100 . . . . . . . A 32 ILE CD1 . 34508 1 64 . 1 . 1 8 8 GLY H H 1 7.935 . . . . . . . A 33 GLY H . 34508 1 65 . 1 . 1 8 8 GLY HA2 H 1 3.843 . . . . . . . A 33 GLY HA2 . 34508 1 66 . 1 . 1 8 8 GLY HA3 H 1 3.841 . . . . . . . A 33 GLY HA3 . 34508 1 67 . 1 . 1 8 8 GLY CA C 13 46.211 . . . . . . . A 33 GLY CA . 34508 1 68 . 1 . 1 9 9 LEU H H 1 7.765 . . . . . . . A 34 LEU H . 34508 1 69 . 1 . 1 9 9 LEU HA H 1 4.290 . . . . . . . A 34 LEU HA . 34508 1 70 . 1 . 1 9 9 LEU HB2 H 1 1.971 . . . . . . . A 34 LEU HB2 . 34508 1 71 . 1 . 1 9 9 LEU HB3 H 1 1.640 . . . . . . . A 34 LEU HB3 . 34508 1 72 . 1 . 1 9 9 LEU HG H 1 1.836 . . . . . . . A 34 LEU HG . 34508 1 73 . 1 . 1 9 9 LEU HD11 H 1 0.944 . . . . . . . A 34 LEU HD11 . 34508 1 74 . 1 . 1 9 9 LEU HD12 H 1 0.944 . . . . . . . A 34 LEU HD12 . 34508 1 75 . 1 . 1 9 9 LEU HD13 H 1 0.944 . . . . . . . A 34 LEU HD13 . 34508 1 76 . 1 . 1 9 9 LEU HD21 H 1 0.915 . . . . . . . A 34 LEU HD21 . 34508 1 77 . 1 . 1 9 9 LEU HD22 H 1 0.915 . . . . . . . A 34 LEU HD22 . 34508 1 78 . 1 . 1 9 9 LEU HD23 H 1 0.915 . . . . . . . A 34 LEU HD23 . 34508 1 79 . 1 . 1 9 9 LEU CA C 13 56.378 . . . . . . . A 34 LEU CA . 34508 1 80 . 1 . 1 9 9 LEU CB C 13 41.609 . . . . . . . A 34 LEU CB . 34508 1 81 . 1 . 1 9 9 LEU CG C 13 26.125 . . . . . . . A 34 LEU CG . 34508 1 82 . 1 . 1 9 9 LEU CD1 C 13 23.541 . . . . . . . A 34 LEU CD1 . 34508 1 83 . 1 . 1 9 9 LEU CD2 C 13 21.751 . . . . . . . A 34 LEU CD2 . 34508 1 84 . 1 . 1 10 10 MET H H 1 7.955 . . . . . . . A 35 MET H . 34508 1 85 . 1 . 1 10 10 MET HA H 1 4.436 . . . . . . . A 35 MET HA . 34508 1 86 . 1 . 1 10 10 MET HB2 H 1 2.296 . . . . . . . A 35 MET HB2 . 34508 1 87 . 1 . 1 10 10 MET HB3 H 1 2.158 . . . . . . . A 35 MET HB3 . 34508 1 88 . 1 . 1 10 10 MET HG2 H 1 2.737 . . . . . . . A 35 MET HG2 . 34508 1 89 . 1 . 1 10 10 MET HG3 H 1 2.588 . . . . . . . A 35 MET HG3 . 34508 1 90 . 1 . 1 10 10 MET CA C 13 56.725 . . . . . . . A 35 MET CA . 34508 1 91 . 1 . 1 10 10 MET CB C 13 32.454 . . . . . . . A 35 MET CB . 34508 1 92 . 1 . 1 10 10 MET CG C 13 31.514 . . . . . . . A 35 MET CG . 34508 1 93 . 1 . 1 11 11 VAL H H 1 8.112 . . . . . . . A 36 VAL H . 34508 1 94 . 1 . 1 11 11 VAL HA H 1 4.252 . . . . . . . A 36 VAL HA . 34508 1 95 . 1 . 1 11 11 VAL HB H 1 2.266 . . . . . . . A 36 VAL HB . 34508 1 96 . 1 . 1 11 11 VAL HG11 H 1 1.033 . . . . . . . A 36 VAL HG11 . 34508 1 97 . 1 . 1 11 11 VAL HG12 H 1 1.033 . . . . . . . A 36 VAL HG12 . 34508 1 98 . 1 . 1 11 11 VAL HG13 H 1 1.033 . . . . . . . A 36 VAL HG13 . 34508 1 99 . 1 . 1 11 11 VAL HG21 H 1 1.134 . . . . . . . A 36 VAL HG21 . 34508 1 100 . 1 . 1 11 11 VAL HG22 H 1 1.134 . . . . . . . A 36 VAL HG22 . 34508 1 101 . 1 . 1 11 11 VAL HG23 H 1 1.134 . . . . . . . A 36 VAL HG23 . 34508 1 102 . 1 . 1 11 11 VAL CA C 13 62.614 . . . . . . . A 36 VAL CA . 34508 1 103 . 1 . 1 11 11 VAL CB C 13 32.041 . . . . . . . A 36 VAL CB . 34508 1 104 . 1 . 1 11 11 VAL CG1 C 13 19.502 . . . . . . . A 36 VAL CG1 . 34508 1 105 . 1 . 1 11 11 VAL CG2 C 13 21.818 . . . . . . . A 36 VAL CG2 . 34508 1 106 . 1 . 1 12 12 GLY H H 1 7.921 . . . . . . . A 37 GLY H . 34508 1 107 . 1 . 1 12 12 GLY HA2 H 1 4.188 . . . . . . . A 37 GLY HA2 . 34508 1 108 . 1 . 1 12 12 GLY HA3 H 1 3.936 . . . . . . . A 37 GLY HA3 . 34508 1 109 . 1 . 1 12 12 GLY CA C 13 47.222 . . . . . . . A 37 GLY CA . 34508 1 110 . 1 . 1 13 13 PRO HA H 1 4.265 . . . . . . . A 38 PRO HA . 34508 1 111 . 1 . 1 13 13 PRO HB2 H 1 2.404 . . . . . . . A 38 PRO HB2 . 34508 1 112 . 1 . 1 13 13 PRO HG2 H 1 2.178 . . . . . . . A 38 PRO HG2 . 34508 1 113 . 1 . 1 13 13 PRO HG3 H 1 1.956 . . . . . . . A 38 PRO HG3 . 34508 1 114 . 1 . 1 13 13 PRO HD2 H 1 3.682 . . . . . . . A 38 PRO HD2 . 34508 1 115 . 1 . 1 13 13 PRO HD3 H 1 3.607 . . . . . . . A 38 PRO HD3 . 34508 1 116 . 1 . 1 13 13 PRO CA C 13 65.049 . . . . . . . A 38 PRO CA . 34508 1 117 . 1 . 1 13 13 PRO CB C 13 31.226 . . . . . . . A 38 PRO CB . 34508 1 118 . 1 . 1 13 13 PRO CG C 13 27.160 . . . . . . . A 38 PRO CG . 34508 1 119 . 1 . 1 13 13 PRO CD C 13 50.118 . . . . . . . A 38 PRO CD . 34508 1 120 . 1 . 1 14 14 VAL H H 1 7.423 . . . . . . . A 39 VAL H . 34508 1 121 . 1 . 1 14 14 VAL HA H 1 3.803 . . . . . . . A 39 VAL HA . 34508 1 122 . 1 . 1 14 14 VAL HB H 1 2.310 . . . . . . . A 39 VAL HB . 34508 1 123 . 1 . 1 14 14 VAL HG11 H 1 1.060 . . . . . . . A 39 VAL HG11 . 34508 1 124 . 1 . 1 14 14 VAL HG12 H 1 1.060 . . . . . . . A 39 VAL HG12 . 34508 1 125 . 1 . 1 14 14 VAL HG13 H 1 1.060 . . . . . . . A 39 VAL HG13 . 34508 1 126 . 1 . 1 14 14 VAL HG21 H 1 0.992 . . . . . . . A 39 VAL HG21 . 34508 1 127 . 1 . 1 14 14 VAL HG22 H 1 0.992 . . . . . . . A 39 VAL HG22 . 34508 1 128 . 1 . 1 14 14 VAL HG23 H 1 0.992 . . . . . . . A 39 VAL HG23 . 34508 1 129 . 1 . 1 14 14 VAL CA C 13 64.953 . . . . . . . A 39 VAL CA . 34508 1 130 . 1 . 1 14 14 VAL CB C 13 31.192 . . . . . . . A 39 VAL CB . 34508 1 131 . 1 . 1 14 14 VAL CG1 C 13 21.114 . . . . . . . A 39 VAL CG1 . 34508 1 132 . 1 . 1 14 14 VAL CG2 C 13 19.842 . . . . . . . A 39 VAL CG2 . 34508 1 133 . 1 . 1 15 15 VAL H H 1 8.016 . . . . . . . A 40 VAL H . 34508 1 134 . 1 . 1 15 15 VAL HA H 1 3.611 . . . . . . . A 40 VAL HA . 34508 1 135 . 1 . 1 15 15 VAL HB H 1 2.298 . . . . . . . A 40 VAL HB . 34508 1 136 . 1 . 1 15 15 VAL HG11 H 1 0.949 . . . . . . . A 40 VAL HG11 . 34508 1 137 . 1 . 1 15 15 VAL HG12 H 1 0.949 . . . . . . . A 40 VAL HG12 . 34508 1 138 . 1 . 1 15 15 VAL HG13 H 1 0.949 . . . . . . . A 40 VAL HG13 . 34508 1 139 . 1 . 1 15 15 VAL HG21 H 1 1.051 . . . . . . . A 40 VAL HG21 . 34508 1 140 . 1 . 1 15 15 VAL HG22 H 1 1.051 . . . . . . . A 40 VAL HG22 . 34508 1 141 . 1 . 1 15 15 VAL HG23 H 1 1.051 . . . . . . . A 40 VAL HG23 . 34508 1 142 . 1 . 1 15 15 VAL CA C 13 66.573 . . . . . . . A 40 VAL CA . 34508 1 143 . 1 . 1 15 15 VAL CB C 13 30.904 . . . . . . . A 40 VAL CB . 34508 1 144 . 1 . 1 15 15 VAL CG1 C 13 20.001 . . . . . . . A 40 VAL CG1 . 34508 1 145 . 1 . 1 15 15 VAL CG2 C 13 21.114 . . . . . . . A 40 VAL CG2 . 34508 1 146 . 1 . 1 16 16 ILE H H 1 8.129 . . . . . . . A 41 ILE H . 34508 1 147 . 1 . 1 16 16 ILE HA H 1 3.697 . . . . . . . A 41 ILE HA . 34508 1 148 . 1 . 1 16 16 ILE HB H 1 1.868 . . . . . . . A 41 ILE HB . 34508 1 149 . 1 . 1 16 16 ILE HG12 H 1 1.235 . . . . . . . A 41 ILE HG12 . 34508 1 150 . 1 . 1 16 16 ILE HG13 H 1 1.671 . . . . . . . A 41 ILE HG13 . 34508 1 151 . 1 . 1 16 16 ILE HG21 H 1 0.943 . . . . . . . A 41 ILE HG21 . 34508 1 152 . 1 . 1 16 16 ILE HG22 H 1 0.943 . . . . . . . A 41 ILE HG22 . 34508 1 153 . 1 . 1 16 16 ILE HG23 H 1 0.943 . . . . . . . A 41 ILE HG23 . 34508 1 154 . 1 . 1 16 16 ILE HD11 H 1 0.829 . . . . . . . A 41 ILE HD11 . 34508 1 155 . 1 . 1 16 16 ILE HD12 H 1 0.829 . . . . . . . A 41 ILE HD12 . 34508 1 156 . 1 . 1 16 16 ILE HD13 H 1 0.829 . . . . . . . A 41 ILE HD13 . 34508 1 157 . 1 . 1 16 16 ILE CA C 13 64.154 . . . . . . . A 41 ILE CA . 34508 1 158 . 1 . 1 16 16 ILE CB C 13 36.930 . . . . . . . A 41 ILE CB . 34508 1 159 . 1 . 1 16 16 ILE CG1 C 13 27.900 . . . . . . . A 41 ILE CG1 . 34508 1 160 . 1 . 1 16 16 ILE CG2 C 13 15.969 . . . . . . . A 41 ILE CG2 . 34508 1 161 . 1 . 1 16 16 ILE CD1 C 13 10.631 . . . . . . . A 41 ILE CD1 . 34508 1 162 . 1 . 1 17 17 ALA H H 1 7.874 . . . . . . . A 42 ALA H . 34508 1 163 . 1 . 1 17 17 ALA HA H 1 4.045 . . . . . . . A 42 ALA HA . 34508 1 164 . 1 . 1 17 17 ALA HB1 H 1 1.541 . . . . . . . A 42 ALA HB1 . 34508 1 165 . 1 . 1 17 17 ALA HB2 H 1 1.541 . . . . . . . A 42 ALA HB2 . 34508 1 166 . 1 . 1 17 17 ALA HB3 H 1 1.541 . . . . . . . A 42 ALA HB3 . 34508 1 167 . 1 . 1 17 17 ALA CA C 13 54.958 . . . . . . . A 42 ALA CA . 34508 1 168 . 1 . 1 17 17 ALA CB C 13 16.968 . . . . . . . A 42 ALA CB . 34508 1 169 . 1 . 1 18 18 THR H H 1 7.860 . . . . . . . A 43 THR H . 34508 1 170 . 1 . 1 18 18 THR HA H 1 3.890 . . . . . . . A 43 THR HA . 34508 1 171 . 1 . 1 18 18 THR HB H 1 4.550 . . . . . . . A 43 THR HB . 34508 1 172 . 1 . 1 18 18 THR HG21 H 1 1.281 . . . . . . . A 43 THR HG21 . 34508 1 173 . 1 . 1 18 18 THR HG22 H 1 1.281 . . . . . . . A 43 THR HG22 . 34508 1 174 . 1 . 1 18 18 THR HG23 H 1 1.281 . . . . . . . A 43 THR HG23 . 34508 1 175 . 1 . 1 18 18 THR CA C 13 66.779 . . . . . . . A 43 THR CA . 34508 1 176 . 1 . 1 18 18 THR CB C 13 68.350 . . . . . . . A 43 THR CB . 34508 1 177 . 1 . 1 18 18 THR CG2 C 13 19.531 . . . . . . . A 43 THR CG2 . 34508 1 178 . 1 . 1 19 19 VAL H H 1 8.252 . . . . . . . A 44 VAL H . 34508 1 179 . 1 . 1 19 19 VAL HA H 1 3.634 . . . . . . . A 44 VAL HA . 34508 1 180 . 1 . 1 19 19 VAL HB H 1 2.338 . . . . . . . A 44 VAL HB . 34508 1 181 . 1 . 1 19 19 VAL HG11 H 1 1.106 . . . . . . . A 44 VAL HG11 . 34508 1 182 . 1 . 1 19 19 VAL HG12 H 1 1.106 . . . . . . . A 44 VAL HG12 . 34508 1 183 . 1 . 1 19 19 VAL HG13 H 1 1.106 . . . . . . . A 44 VAL HG13 . 34508 1 184 . 1 . 1 19 19 VAL HG21 H 1 0.944 . . . . . . . A 44 VAL HG21 . 34508 1 185 . 1 . 1 19 19 VAL HG22 H 1 0.944 . . . . . . . A 44 VAL HG22 . 34508 1 186 . 1 . 1 19 19 VAL HG23 H 1 0.944 . . . . . . . A 44 VAL HG23 . 34508 1 187 . 1 . 1 19 19 VAL CA C 13 67.376 . . . . . . . A 44 VAL CA . 34508 1 188 . 1 . 1 19 19 VAL CB C 13 30.880 . . . . . . . A 44 VAL CB . 34508 1 189 . 1 . 1 19 19 VAL CG1 C 13 21.648 . . . . . . . A 44 VAL CG1 . 34508 1 190 . 1 . 1 19 19 VAL CG2 C 13 20.001 . . . . . . . A 44 VAL CG2 . 34508 1 191 . 1 . 1 20 20 ILE H H 1 8.450 . . . . . . . A 45 ILE H . 34508 1 192 . 1 . 1 20 20 ILE HA H 1 3.633 . . . . . . . A 45 ILE HA . 34508 1 193 . 1 . 1 20 20 ILE HB H 1 2.108 . . . . . . . A 45 ILE HB . 34508 1 194 . 1 . 1 20 20 ILE HG12 H 1 1.095 . . . . . . . A 45 ILE HG12 . 34508 1 195 . 1 . 1 20 20 ILE HG13 H 1 1.878 . . . . . . . A 45 ILE HG13 . 34508 1 196 . 1 . 1 20 20 ILE HG21 H 1 0.923 . . . . . . . A 45 ILE HG21 . 34508 1 197 . 1 . 1 20 20 ILE HG22 H 1 0.923 . . . . . . . A 45 ILE HG22 . 34508 1 198 . 1 . 1 20 20 ILE HG23 H 1 0.923 . . . . . . . A 45 ILE HG23 . 34508 1 199 . 1 . 1 20 20 ILE HD11 H 1 0.844 . . . . . . . A 45 ILE HD11 . 34508 1 200 . 1 . 1 20 20 ILE HD12 H 1 0.844 . . . . . . . A 45 ILE HD12 . 34508 1 201 . 1 . 1 20 20 ILE HD13 H 1 0.844 . . . . . . . A 45 ILE HD13 . 34508 1 202 . 1 . 1 20 20 ILE CA C 13 65.710 . . . . . . . A 45 ILE CA . 34508 1 203 . 1 . 1 20 20 ILE CB C 13 36.876 . . . . . . . A 45 ILE CB . 34508 1 204 . 1 . 1 20 20 ILE CG1 C 13 28.201 . . . . . . . A 45 ILE CG1 . 34508 1 205 . 1 . 1 20 20 ILE CG2 C 13 15.470 . . . . . . . A 45 ILE CG2 . 34508 1 206 . 1 . 1 20 20 ILE CD1 C 13 11.616 . . . . . . . A 45 ILE CD1 . 34508 1 207 . 1 . 1 21 21 VAL H H 1 8.247 . . . . . . . A 46 VAL H . 34508 1 208 . 1 . 1 21 21 VAL HA H 1 3.635 . . . . . . . A 46 VAL HA . 34508 1 209 . 1 . 1 21 21 VAL HB H 1 2.273 . . . . . . . A 46 VAL HB . 34508 1 210 . 1 . 1 21 21 VAL HG11 H 1 1.135 . . . . . . . A 46 VAL HG11 . 34508 1 211 . 1 . 1 21 21 VAL HG12 H 1 1.135 . . . . . . . A 46 VAL HG12 . 34508 1 212 . 1 . 1 21 21 VAL HG13 H 1 1.135 . . . . . . . A 46 VAL HG13 . 34508 1 213 . 1 . 1 21 21 VAL HG21 H 1 0.985 . . . . . . . A 46 VAL HG21 . 34508 1 214 . 1 . 1 21 21 VAL HG22 H 1 0.985 . . . . . . . A 46 VAL HG22 . 34508 1 215 . 1 . 1 21 21 VAL HG23 H 1 0.985 . . . . . . . A 46 VAL HG23 . 34508 1 216 . 1 . 1 21 21 VAL CA C 13 66.443 . . . . . . . A 46 VAL CA . 34508 1 217 . 1 . 1 21 21 VAL CB C 13 30.894 . . . . . . . A 46 VAL CB . 34508 1 218 . 1 . 1 21 21 VAL CG1 C 13 21.818 . . . . . . . A 46 VAL CG1 . 34508 1 219 . 1 . 1 21 21 VAL CG2 C 13 19.842 . . . . . . . A 46 VAL CG2 . 34508 1 220 . 1 . 1 22 22 ILE H H 1 8.559 . . . . . . . A 47 ILE H . 34508 1 221 . 1 . 1 22 22 ILE HA H 1 3.698 . . . . . . . A 47 ILE HA . 34508 1 222 . 1 . 1 22 22 ILE HB H 1 1.976 . . . . . . . A 47 ILE HB . 34508 1 223 . 1 . 1 22 22 ILE HG12 H 1 1.242 . . . . . . . A 47 ILE HG12 . 34508 1 224 . 1 . 1 22 22 ILE HG13 H 1 1.850 . . . . . . . A 47 ILE HG13 . 34508 1 225 . 1 . 1 22 22 ILE HG21 H 1 0.957 . . . . . . . A 47 ILE HG21 . 34508 1 226 . 1 . 1 22 22 ILE HG22 H 1 0.957 . . . . . . . A 47 ILE HG22 . 34508 1 227 . 1 . 1 22 22 ILE HG23 H 1 0.957 . . . . . . . A 47 ILE HG23 . 34508 1 228 . 1 . 1 22 22 ILE HD11 H 1 0.829 . . . . . . . A 47 ILE HD11 . 34508 1 229 . 1 . 1 22 22 ILE HD12 H 1 0.829 . . . . . . . A 47 ILE HD12 . 34508 1 230 . 1 . 1 22 22 ILE HD13 H 1 0.829 . . . . . . . A 47 ILE HD13 . 34508 1 231 . 1 . 1 22 22 ILE CA C 13 64.791 . . . . . . . A 47 ILE CA . 34508 1 232 . 1 . 1 22 22 ILE CB C 13 36.988 . . . . . . . A 47 ILE CB . 34508 1 233 . 1 . 1 22 22 ILE CG1 C 13 28.218 . . . . . . . A 47 ILE CG1 . 34508 1 234 . 1 . 1 22 22 ILE CG2 C 13 16.094 . . . . . . . A 47 ILE CG2 . 34508 1 235 . 1 . 1 22 22 ILE CD1 C 13 10.631 . . . . . . . A 47 ILE CD1 . 34508 1 236 . 1 . 1 23 23 THR H H 1 8.159 . . . . . . . A 48 THR H . 34508 1 237 . 1 . 1 23 23 THR HA H 1 3.845 . . . . . . . A 48 THR HA . 34508 1 238 . 1 . 1 23 23 THR HB H 1 4.545 . . . . . . . A 48 THR HB . 34508 1 239 . 1 . 1 23 23 THR HG1 H 1 5.683 . . . . . . . A 48 THR HG1 . 34508 1 240 . 1 . 1 23 23 THR HG21 H 1 1.244 . . . . . . . A 48 THR HG21 . 34508 1 241 . 1 . 1 23 23 THR HG22 H 1 1.244 . . . . . . . A 48 THR HG22 . 34508 1 242 . 1 . 1 23 23 THR HG23 H 1 1.244 . . . . . . . A 48 THR HG23 . 34508 1 243 . 1 . 1 23 23 THR CA C 13 67.296 . . . . . . . A 48 THR CA . 34508 1 244 . 1 . 1 23 23 THR CB C 13 68.040 . . . . . . . A 48 THR CB . 34508 1 245 . 1 . 1 23 23 THR CG2 C 13 19.366 . . . . . . . A 48 THR CG2 . 34508 1 246 . 1 . 1 24 24 LEU H H 1 8.497 . . . . . . . A 49 LEU H . 34508 1 247 . 1 . 1 24 24 LEU HA H 1 4.107 . . . . . . . A 49 LEU HA . 34508 1 248 . 1 . 1 24 24 LEU HB2 H 1 1.522 . . . . . . . A 49 LEU HB2 . 34508 1 249 . 1 . 1 24 24 LEU HB3 H 1 2.122 . . . . . . . A 49 LEU HB3 . 34508 1 250 . 1 . 1 24 24 LEU HG H 1 1.981 . . . . . . . A 49 LEU HG . 34508 1 251 . 1 . 1 24 24 LEU HD11 H 1 0.897 . . . . . . . A 49 LEU HD11 . 34508 1 252 . 1 . 1 24 24 LEU HD12 H 1 0.897 . . . . . . . A 49 LEU HD12 . 34508 1 253 . 1 . 1 24 24 LEU HD13 H 1 0.897 . . . . . . . A 49 LEU HD13 . 34508 1 254 . 1 . 1 24 24 LEU HD21 H 1 0.875 . . . . . . . A 49 LEU HD21 . 34508 1 255 . 1 . 1 24 24 LEU HD22 H 1 0.875 . . . . . . . A 49 LEU HD22 . 34508 1 256 . 1 . 1 24 24 LEU HD23 H 1 0.875 . . . . . . . A 49 LEU HD23 . 34508 1 257 . 1 . 1 24 24 LEU CA C 13 58.002 . . . . . . . A 49 LEU CA . 34508 1 258 . 1 . 1 24 24 LEU CB C 13 41.045 . . . . . . . A 49 LEU CB . 34508 1 259 . 1 . 1 24 24 LEU CG C 13 25.931 . . . . . . . A 49 LEU CG . 34508 1 260 . 1 . 1 24 24 LEU CD1 C 13 23.906 . . . . . . . A 49 LEU CD1 . 34508 1 261 . 1 . 1 24 24 LEU CD2 C 13 21.521 . . . . . . . A 49 LEU CD2 . 34508 1 262 . 1 . 1 25 25 VAL H H 1 8.627 . . . . . . . A 50 VAL H . 34508 1 263 . 1 . 1 25 25 VAL HA H 1 3.610 . . . . . . . A 50 VAL HA . 34508 1 264 . 1 . 1 25 25 VAL HB H 1 2.334 . . . . . . . A 50 VAL HB . 34508 1 265 . 1 . 1 25 25 VAL HG11 H 1 1.085 . . . . . . . A 50 VAL HG11 . 34508 1 266 . 1 . 1 25 25 VAL HG12 H 1 1.085 . . . . . . . A 50 VAL HG12 . 34508 1 267 . 1 . 1 25 25 VAL HG13 H 1 1.085 . . . . . . . A 50 VAL HG13 . 34508 1 268 . 1 . 1 25 25 VAL HG21 H 1 0.952 . . . . . . . A 50 VAL HG21 . 34508 1 269 . 1 . 1 25 25 VAL HG22 H 1 0.952 . . . . . . . A 50 VAL HG22 . 34508 1 270 . 1 . 1 25 25 VAL HG23 H 1 0.952 . . . . . . . A 50 VAL HG23 . 34508 1 271 . 1 . 1 25 25 VAL CA C 13 66.573 . . . . . . . A 50 VAL CA . 34508 1 272 . 1 . 1 25 25 VAL CB C 13 30.880 . . . . . . . A 50 VAL CB . 34508 1 273 . 1 . 1 25 25 VAL CG1 C 13 21.337 . . . . . . . A 50 VAL CG1 . 34508 1 274 . 1 . 1 25 25 VAL CG2 C 13 19.498 . . . . . . . A 50 VAL CG2 . 34508 1 275 . 1 . 1 26 26 MET H H 1 8.557 . . . . . . . A 51 MET H . 34508 1 276 . 1 . 1 26 26 MET HA H 1 4.201 . . . . . . . A 51 MET HA . 34508 1 277 . 1 . 1 26 26 MET HB2 H 1 2.107 . . . . . . . A 51 MET HB2 . 34508 1 278 . 1 . 1 26 26 MET HB3 H 1 2.432 . . . . . . . A 51 MET HB3 . 34508 1 279 . 1 . 1 26 26 MET HG2 H 1 2.804 . . . . . . . A 51 MET HG2 . 34508 1 280 . 1 . 1 26 26 MET HG3 H 1 2.672 . . . . . . . A 51 MET HG3 . 34508 1 281 . 1 . 1 26 26 MET CA C 13 58.059 . . . . . . . A 51 MET CA . 34508 1 282 . 1 . 1 26 26 MET CB C 13 31.040 . . . . . . . A 51 MET CB . 34508 1 283 . 1 . 1 26 26 MET CG C 13 31.949 . . . . . . . A 51 MET CG . 34508 1 284 . 1 . 1 27 27 LEU H H 1 8.540 . . . . . . . A 52 LEU H . 34508 1 285 . 1 . 1 27 27 LEU HA H 1 4.140 . . . . . . . A 52 LEU HA . 34508 1 286 . 1 . 1 27 27 LEU HB2 H 1 2.019 . . . . . . . A 52 LEU HB2 . 34508 1 287 . 1 . 1 27 27 LEU HB3 H 1 1.570 . . . . . . . A 52 LEU HB3 . 34508 1 288 . 1 . 1 27 27 LEU HG H 1 1.939 . . . . . . . A 52 LEU HG . 34508 1 289 . 1 . 1 27 27 LEU HD11 H 1 0.905 . . . . . . . A 52 LEU HD11 . 34508 1 290 . 1 . 1 27 27 LEU HD12 H 1 0.905 . . . . . . . A 52 LEU HD12 . 34508 1 291 . 1 . 1 27 27 LEU HD13 H 1 0.905 . . . . . . . A 52 LEU HD13 . 34508 1 292 . 1 . 1 27 27 LEU HD21 H 1 0.888 . . . . . . . A 52 LEU HD21 . 34508 1 293 . 1 . 1 27 27 LEU HD22 H 1 0.888 . . . . . . . A 52 LEU HD22 . 34508 1 294 . 1 . 1 27 27 LEU HD23 H 1 0.888 . . . . . . . A 52 LEU HD23 . 34508 1 295 . 1 . 1 27 27 LEU CA C 13 57.195 . . . . . . . A 52 LEU CA . 34508 1 296 . 1 . 1 27 27 LEU CB C 13 41.372 . . . . . . . A 52 LEU CB . 34508 1 297 . 1 . 1 27 27 LEU CG C 13 25.997 . . . . . . . A 52 LEU CG . 34508 1 298 . 1 . 1 27 27 LEU CD1 C 13 23.906 . . . . . . . A 52 LEU CD1 . 34508 1 299 . 1 . 1 27 27 LEU CD2 C 13 21.602 . . . . . . . A 52 LEU CD2 . 34508 1 300 . 1 . 1 28 28 LYS H H 1 8.205 . . . . . . . A 53 LYS H . 34508 1 301 . 1 . 1 28 28 LYS HA H 1 4.123 . . . . . . . A 53 LYS HA . 34508 1 302 . 1 . 1 28 28 LYS HB2 H 1 2.072 . . . . . . . A 53 LYS HB2 . 34508 1 303 . 1 . 1 28 28 LYS HB3 H 1 1.989 . . . . . . . A 53 LYS HB3 . 34508 1 304 . 1 . 1 28 28 LYS HD2 H 1 1.714 . . . . . . . A 53 LYS HD2 . 34508 1 305 . 1 . 1 28 28 LYS HD3 H 1 1.714 . . . . . . . A 53 LYS HD3 . 34508 1 306 . 1 . 1 28 28 LYS CA C 13 57.707 . . . . . . . A 53 LYS CA . 34508 1 307 . 1 . 1 28 28 LYS CB C 13 31.342 . . . . . . . A 53 LYS CB . 34508 1 308 . 1 . 1 28 28 LYS CD C 13 28.316 . . . . . . . A 53 LYS CD . 34508 1 309 . 1 . 1 29 29 LYS H H 1 8.246 . . . . . . . A 54 LYS H . 34508 1 310 . 1 . 1 29 29 LYS HA H 1 4.177 . . . . . . . A 54 LYS HA . 34508 1 311 . 1 . 1 29 29 LYS HB2 H 1 1.953 . . . . . . . A 54 LYS HB2 . 34508 1 312 . 1 . 1 29 29 LYS HB3 H 1 1.999 . . . . . . . A 54 LYS HB3 . 34508 1 313 . 1 . 1 29 29 LYS HD2 H 1 1.710 . . . . . . . A 54 LYS HD2 . 34508 1 314 . 1 . 1 29 29 LYS HD3 H 1 1.710 . . . . . . . A 54 LYS HD3 . 34508 1 315 . 1 . 1 29 29 LYS CA C 13 57.245 . . . . . . . A 54 LYS CA . 34508 1 316 . 1 . 1 29 29 LYS CB C 13 31.736 . . . . . . . A 54 LYS CB . 34508 1 317 . 1 . 1 29 29 LYS CD C 13 28.316 . . . . . . . A 54 LYS CD . 34508 1 318 . 1 . 1 30 30 LYS H H 1 8.000 . . . . . . . A 55 LYS H . 34508 1 319 . 1 . 1 30 30 LYS HA H 1 4.222 . . . . . . . A 55 LYS HA . 34508 1 320 . 1 . 1 30 30 LYS HB2 H 1 1.947 . . . . . . . A 55 LYS HB2 . 34508 1 321 . 1 . 1 30 30 LYS HB3 H 1 1.947 . . . . . . . A 55 LYS HB3 . 34508 1 322 . 1 . 1 30 30 LYS HD2 H 1 1.715 . . . . . . . A 55 LYS HD2 . 34508 1 323 . 1 . 1 30 30 LYS HD3 H 1 1.715 . . . . . . . A 55 LYS HD3 . 34508 1 324 . 1 . 1 30 30 LYS CA C 13 56.207 . . . . . . . A 55 LYS CA . 34508 1 325 . 1 . 1 30 30 LYS CB C 13 32.030 . . . . . . . A 55 LYS CB . 34508 1 326 . 1 . 1 30 30 LYS CD C 13 28.316 . . . . . . . A 55 LYS CD . 34508 1 stop_ save_