data_34701 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34701 _Entry.Title ; GB1 in mammalian cells, 10 uM ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-15 _Entry.Accession_date 2022-01-15 _Entry.Last_release_date 2022-02-14 _Entry.Original_release_date 2022-02-14 _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 J. Gerez J. A. . . 34701 2 N. Prymaczok N. C. . . 34701 3 H. Kadavath H. . . . 34701 4 D. Gosh D. . . . 34701 5 M. Butikofer M. . . . 34701 6 P. Guntert P. . . . 34701 7 R. Riek R. . . . 34701 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'B1 domain of streptococcal protein G' . 34701 GB1 . 34701 'IMMUNE SYSTEM' . 34701 'in-cell NMR' . 34701 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34701 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 372 34701 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 . . 2023-02-09 2022-01-15 update BMRB 'update entry citation' 34701 1 . . 2022-12-16 2022-01-15 original author 'original release' 34701 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7QTS 'BMRB Entry Tracking System' 34701 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34701 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36460747 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Protein structure determination in human cells by in-cell NMR and a reporter system to optimize protein delivery or transexpression ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 5 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 1322 _Citation.Page_last 1322 _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 Juan Gerez J. A. . . 34701 1 2 Natalia Prymaczok N. C. . . 34701 1 3 Harindranath Kadavath H. . . . 34701 1 4 Dhiman Ghosh D. . . . 34701 1 5 Matthias Butikofer M. . . . 34701 1 6 Yanick Fleischmann Y. . . . 34701 1 7 Peter Guntert P. . . . 34701 1 8 Roland Riek R. . . . 34701 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34701 _Assembly.ID 1 _Assembly.Name 'Immunoglobulin G-binding protein G' _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 . . . . . . 34701 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34701 _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 ; MMQYKLILNGKTLKGETTTE AVDAATAEKVFKQYANDNGV DGEWTYDDATKTFTVTE ; _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6360.004 _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 'IgG-binding protein G' common 34701 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 . MET . 34701 1 2 . MET . 34701 1 3 . GLN . 34701 1 4 . TYR . 34701 1 5 . LYS . 34701 1 6 . LEU . 34701 1 7 . ILE . 34701 1 8 . LEU . 34701 1 9 . ASN . 34701 1 10 . GLY . 34701 1 11 . LYS . 34701 1 12 . THR . 34701 1 13 . LEU . 34701 1 14 . LYS . 34701 1 15 . GLY . 34701 1 16 . GLU . 34701 1 17 . THR . 34701 1 18 . THR . 34701 1 19 . THR . 34701 1 20 . GLU . 34701 1 21 . ALA . 34701 1 22 . VAL . 34701 1 23 . ASP . 34701 1 24 . ALA . 34701 1 25 . ALA . 34701 1 26 . THR . 34701 1 27 . ALA . 34701 1 28 . GLU . 34701 1 29 . LYS . 34701 1 30 . VAL . 34701 1 31 . PHE . 34701 1 32 . LYS . 34701 1 33 . GLN . 34701 1 34 . TYR . 34701 1 35 . ALA . 34701 1 36 . ASN . 34701 1 37 . ASP . 34701 1 38 . ASN . 34701 1 39 . GLY . 34701 1 40 . VAL . 34701 1 41 . ASP . 34701 1 42 . GLY . 34701 1 43 . GLU . 34701 1 44 . TRP . 34701 1 45 . THR . 34701 1 46 . TYR . 34701 1 47 . ASP . 34701 1 48 . ASP . 34701 1 49 . ALA . 34701 1 50 . THR . 34701 1 51 . LYS . 34701 1 52 . THR . 34701 1 53 . PHE . 34701 1 54 . THR . 34701 1 55 . VAL . 34701 1 56 . THR . 34701 1 57 . GLU . 34701 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 . MET 1 1 34701 1 . MET 2 2 34701 1 . GLN 3 3 34701 1 . TYR 4 4 34701 1 . LYS 5 5 34701 1 . LEU 6 6 34701 1 . ILE 7 7 34701 1 . LEU 8 8 34701 1 . ASN 9 9 34701 1 . GLY 10 10 34701 1 . LYS 11 11 34701 1 . THR 12 12 34701 1 . LEU 13 13 34701 1 . LYS 14 14 34701 1 . GLY 15 15 34701 1 . GLU 16 16 34701 1 . THR 17 17 34701 1 . THR 18 18 34701 1 . THR 19 19 34701 1 . GLU 20 20 34701 1 . ALA 21 21 34701 1 . VAL 22 22 34701 1 . ASP 23 23 34701 1 . ALA 24 24 34701 1 . ALA 25 25 34701 1 . THR 26 26 34701 1 . ALA 27 27 34701 1 . GLU 28 28 34701 1 . LYS 29 29 34701 1 . VAL 30 30 34701 1 . PHE 31 31 34701 1 . LYS 32 32 34701 1 . GLN 33 33 34701 1 . TYR 34 34 34701 1 . ALA 35 35 34701 1 . ASN 36 36 34701 1 . ASP 37 37 34701 1 . ASN 38 38 34701 1 . GLY 39 39 34701 1 . VAL 40 40 34701 1 . ASP 41 41 34701 1 . GLY 42 42 34701 1 . GLU 43 43 34701 1 . TRP 44 44 34701 1 . THR 45 45 34701 1 . TYR 46 46 34701 1 . ASP 47 47 34701 1 . ASP 48 48 34701 1 . ALA 49 49 34701 1 . THR 50 50 34701 1 . LYS 51 51 34701 1 . THR 52 52 34701 1 . PHE 53 53 34701 1 . THR 54 54 34701 1 . VAL 55 55 34701 1 . THR 56 56 34701 1 . GLU 57 57 34701 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 34701 _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 . 1306 organism . 'Streptococcus sp.' 'Streptococcus sp.' . . Bacteria . Streptococcus sp. . . . . . . . . . . . spg . 34701 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 34701 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34701 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34701 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 uM [U-13C; U-15N] GB1, in-cell' _Sample.Aggregate_sample_number . _Sample.Solvent_system in-cell _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 GB1 '[U-13C; U-15N]' . . 1 $entity_1 . . 10 . . uM . . . . 34701 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 34701 _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 . 'Not defined' 34701 1 pH 7.4 . pH 34701 1 pressure 1 . atm 34701 1 temperature 283 . K 34701 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34701 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'P. Guntert' . . 34701 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34701 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34701 _Software.ID 2 _Software.Type . _Software.Name OPALp _Software.Version 1.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'R. Koradi' . . 34701 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34701 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34701 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 34701 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34701 3 'peak picking' . 34701 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 34701 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34701 _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 HD' . 700 . . . 34701 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 34701 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N,13C-combined 1H,1H-NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34701 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 34701 _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34701 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 34701 _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 '3D 15N,13C-combined 1H,1H-NOESY' . . . 34701 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 MET HA H 1 3.614 0.004 . . . . . . A 2 MET HA . 34701 1 2 . 1 . 1 2 2 MET HG3 H 1 1.896 0.000 . . . . . . A 2 MET HG3 . 34701 1 3 . 1 . 1 2 2 MET HE1 H 1 1.893 0.003 . . . . . . A 2 MET HE1 . 34701 1 4 . 1 . 1 2 2 MET HE2 H 1 1.893 0.003 . . . . . . A 2 MET HE2 . 34701 1 5 . 1 . 1 2 2 MET HE3 H 1 1.893 0.003 . . . . . . A 2 MET HE3 . 34701 1 6 . 1 . 1 3 3 GLN H H 1 8.355 0.000 . . . . . . A 3 GLN H . 34701 1 7 . 1 . 1 3 3 GLN HA H 1 5.311 0.000 . . . . . . A 3 GLN HA . 34701 1 8 . 1 . 1 3 3 GLN HB2 H 1 1.788 0.003 . . . . . . A 3 GLN HB2 . 34701 1 9 . 1 . 1 3 3 GLN HB3 H 1 1.788 0.003 . . . . . . A 3 GLN HB3 . 34701 1 10 . 1 . 1 3 3 GLN HG2 H 1 2.188 0.009 . . . . . . A 3 GLN HG2 . 34701 1 11 . 1 . 1 3 3 GLN HG3 H 1 1.938 0.000 . . . . . . A 3 GLN HG3 . 34701 1 12 . 1 . 1 3 3 GLN HE21 H 1 7.848 0.000 . . . . . . A 3 GLN HE21 . 34701 1 13 . 1 . 1 3 3 GLN HE22 H 1 6.868 0.006 . . . . . . A 3 GLN HE22 . 34701 1 14 . 1 . 1 4 4 TYR H H 1 9.325 0.000 . . . . . . A 4 TYR H . 34701 1 15 . 1 . 1 4 4 TYR HA H 1 5.266 0.000 . . . . . . A 4 TYR HA . 34701 1 16 . 1 . 1 4 4 TYR HB2 H 1 2.586 0.000 . . . . . . A 4 TYR HB2 . 34701 1 17 . 1 . 1 4 4 TYR HB3 H 1 3.269 0.000 . . . . . . A 4 TYR HB3 . 34701 1 18 . 1 . 1 4 4 TYR HD1 H 1 6.962 0.000 . . . . . . A 4 TYR HD1 . 34701 1 19 . 1 . 1 5 5 LYS H H 1 9.008 0.000 . . . . . . A 5 LYS H . 34701 1 20 . 1 . 1 5 5 LYS HA H 1 5.097 0.000 . . . . . . A 5 LYS HA . 34701 1 21 . 1 . 1 5 5 LYS HB2 H 1 1.768 0.000 . . . . . . A 5 LYS HB2 . 34701 1 22 . 1 . 1 5 5 LYS HB3 H 1 1.868 0.000 . . . . . . A 5 LYS HB3 . 34701 1 23 . 1 . 1 5 5 LYS HG2 H 1 1.177 0.000 . . . . . . A 5 LYS HG2 . 34701 1 24 . 1 . 1 5 5 LYS HG3 H 1 1.265 0.000 . . . . . . A 5 LYS HG3 . 34701 1 25 . 1 . 1 5 5 LYS HD2 H 1 1.446 0.000 . . . . . . A 5 LYS HD2 . 34701 1 26 . 1 . 1 5 5 LYS HD3 H 1 1.502 0.024 . . . . . . A 5 LYS HD3 . 34701 1 27 . 1 . 1 5 5 LYS HE2 H 1 2.620 0.000 . . . . . . A 5 LYS HE2 . 34701 1 28 . 1 . 1 5 5 LYS HE3 H 1 2.740 0.024 . . . . . . A 5 LYS HE3 . 34701 1 29 . 1 . 1 6 6 LEU H H 1 8.479 0.000 . . . . . . A 6 LEU H . 34701 1 30 . 1 . 1 6 6 LEU HA H 1 5.101 0.000 . . . . . . A 6 LEU HA . 34701 1 31 . 1 . 1 6 6 LEU HB2 H 1 -1.341 0.000 . . . . . . A 6 LEU HB2 . 34701 1 32 . 1 . 1 6 6 LEU HB3 H 1 0.620 0.002 . . . . . . A 6 LEU HB3 . 34701 1 33 . 1 . 1 6 6 LEU HG H 1 0.781 0.000 . . . . . . A 6 LEU HG . 34701 1 34 . 1 . 1 6 6 LEU HD11 H 1 0.369 0.000 . . . . . . A 6 LEU HD11 . 34701 1 35 . 1 . 1 6 6 LEU HD12 H 1 0.369 0.000 . . . . . . A 6 LEU HD12 . 34701 1 36 . 1 . 1 6 6 LEU HD13 H 1 0.369 0.000 . . . . . . A 6 LEU HD13 . 34701 1 37 . 1 . 1 6 6 LEU HD21 H 1 0.437 0.000 . . . . . . A 6 LEU HD21 . 34701 1 38 . 1 . 1 6 6 LEU HD22 H 1 0.437 0.000 . . . . . . A 6 LEU HD22 . 34701 1 39 . 1 . 1 6 6 LEU HD23 H 1 0.437 0.000 . . . . . . A 6 LEU HD23 . 34701 1 40 . 1 . 1 7 7 ILE H H 1 9.020 0.000 . . . . . . A 7 ILE H . 34701 1 41 . 1 . 1 7 7 ILE HA H 1 4.262 0.000 . . . . . . A 7 ILE HA . 34701 1 42 . 1 . 1 7 7 ILE HB H 1 1.847 0.000 . . . . . . A 7 ILE HB . 34701 1 43 . 1 . 1 7 7 ILE HG12 H 1 0.938 0.000 . . . . . . A 7 ILE HG12 . 34701 1 44 . 1 . 1 7 7 ILE HG13 H 1 1.403 0.000 . . . . . . A 7 ILE HG13 . 34701 1 45 . 1 . 1 7 7 ILE HG21 H 1 0.639 0.005 . . . . . . A 7 ILE HG21 . 34701 1 46 . 1 . 1 7 7 ILE HG22 H 1 0.639 0.005 . . . . . . A 7 ILE HG22 . 34701 1 47 . 1 . 1 7 7 ILE HG23 H 1 0.639 0.005 . . . . . . A 7 ILE HG23 . 34701 1 48 . 1 . 1 7 7 ILE HD11 H 1 0.641 0.000 . . . . . . A 7 ILE HD11 . 34701 1 49 . 1 . 1 7 7 ILE HD12 H 1 0.641 0.000 . . . . . . A 7 ILE HD12 . 34701 1 50 . 1 . 1 7 7 ILE HD13 H 1 0.641 0.000 . . . . . . A 7 ILE HD13 . 34701 1 51 . 1 . 1 8 8 LEU H H 1 8.608 0.000 . . . . . . A 8 LEU H . 34701 1 52 . 1 . 1 8 8 LEU HA H 1 4.273 0.000 . . . . . . A 8 LEU HA . 34701 1 53 . 1 . 1 8 8 LEU HB2 H 1 1.262 0.000 . . . . . . A 8 LEU HB2 . 34701 1 54 . 1 . 1 8 8 LEU HB3 H 1 1.358 0.023 . . . . . . A 8 LEU HB3 . 34701 1 55 . 1 . 1 8 8 LEU HG H 1 1.160 0.001 . . . . . . A 8 LEU HG . 34701 1 56 . 1 . 1 8 8 LEU HD11 H 1 0.685 0.005 . . . . . . A 8 LEU HD11 . 34701 1 57 . 1 . 1 8 8 LEU HD12 H 1 0.685 0.005 . . . . . . A 8 LEU HD12 . 34701 1 58 . 1 . 1 8 8 LEU HD13 H 1 0.685 0.005 . . . . . . A 8 LEU HD13 . 34701 1 59 . 1 . 1 8 8 LEU HD21 H 1 0.607 0.000 . . . . . . A 8 LEU HD21 . 34701 1 60 . 1 . 1 8 8 LEU HD22 H 1 0.607 0.000 . . . . . . A 8 LEU HD22 . 34701 1 61 . 1 . 1 8 8 LEU HD23 H 1 0.607 0.000 . . . . . . A 8 LEU HD23 . 34701 1 62 . 1 . 1 9 9 ASN H H 1 8.819 0.000 . . . . . . A 9 ASN H . 34701 1 63 . 1 . 1 9 9 ASN HA H 1 5.146 0.000 . . . . . . A 9 ASN HA . 34701 1 64 . 1 . 1 9 9 ASN HB2 H 1 2.366 0.000 . . . . . . A 9 ASN HB2 . 34701 1 65 . 1 . 1 9 9 ASN HB3 H 1 2.867 0.000 . . . . . . A 9 ASN HB3 . 34701 1 66 . 1 . 1 9 9 ASN HD21 H 1 6.708 0.000 . . . . . . A 9 ASN HD21 . 34701 1 67 . 1 . 1 9 9 ASN HD22 H 1 7.100 0.001 . . . . . . A 9 ASN HD22 . 34701 1 68 . 1 . 1 10 10 GLY H H 1 7.848 0.000 . . . . . . A 10 GLY H . 34701 1 69 . 1 . 1 10 10 GLY HA2 H 1 3.983 0.000 . . . . . . A 10 GLY HA2 . 34701 1 70 . 1 . 1 10 10 GLY HA3 H 1 4.278 0.008 . . . . . . A 10 GLY HA3 . 34701 1 71 . 1 . 1 11 11 LYS H H 1 9.414 0.000 . . . . . . A 11 LYS H . 34701 1 72 . 1 . 1 11 11 LYS HA H 1 3.912 0.000 . . . . . . A 11 LYS HA . 34701 1 73 . 1 . 1 11 11 LYS HB2 H 1 1.669 0.000 . . . . . . A 11 LYS HB2 . 34701 1 74 . 1 . 1 11 11 LYS HB3 H 1 1.685 0.000 . . . . . . A 11 LYS HB3 . 34701 1 75 . 1 . 1 11 11 LYS HG2 H 1 1.316 0.000 . . . . . . A 11 LYS HG2 . 34701 1 76 . 1 . 1 11 11 LYS HG3 H 1 1.358 0.000 . . . . . . A 11 LYS HG3 . 34701 1 77 . 1 . 1 11 11 LYS HD2 H 1 1.516 0.000 . . . . . . A 11 LYS HD2 . 34701 1 78 . 1 . 1 11 11 LYS HD3 H 1 1.568 0.000 . . . . . . A 11 LYS HD3 . 34701 1 79 . 1 . 1 11 11 LYS HE2 H 1 2.844 0.000 . . . . . . A 11 LYS HE2 . 34701 1 80 . 1 . 1 11 11 LYS HE3 H 1 2.813 0.000 . . . . . . A 11 LYS HE3 . 34701 1 81 . 1 . 1 12 12 THR H H 1 8.755 0.000 . . . . . . A 12 THR H . 34701 1 82 . 1 . 1 12 12 THR HA H 1 4.245 0.000 . . . . . . A 12 THR HA . 34701 1 83 . 1 . 1 12 12 THR HB H 1 4.085 0.000 . . . . . . A 12 THR HB . 34701 1 84 . 1 . 1 12 12 THR HG21 H 1 0.982 0.000 . . . . . . A 12 THR HG21 . 34701 1 85 . 1 . 1 12 12 THR HG22 H 1 0.982 0.000 . . . . . . A 12 THR HG22 . 34701 1 86 . 1 . 1 12 12 THR HG23 H 1 0.982 0.000 . . . . . . A 12 THR HG23 . 34701 1 87 . 1 . 1 13 13 LEU H H 1 7.266 0.000 . . . . . . A 13 LEU H . 34701 1 88 . 1 . 1 13 13 LEU HA H 1 4.322 0.000 . . . . . . A 13 LEU HA . 34701 1 89 . 1 . 1 13 13 LEU HB2 H 1 1.265 0.000 . . . . . . A 13 LEU HB2 . 34701 1 90 . 1 . 1 13 13 LEU HB3 H 1 1.416 0.000 . . . . . . A 13 LEU HB3 . 34701 1 91 . 1 . 1 13 13 LEU HG H 1 1.254 0.000 . . . . . . A 13 LEU HG . 34701 1 92 . 1 . 1 13 13 LEU HD11 H 1 0.641 0.000 . . . . . . A 13 LEU HD11 . 34701 1 93 . 1 . 1 13 13 LEU HD12 H 1 0.641 0.000 . . . . . . A 13 LEU HD12 . 34701 1 94 . 1 . 1 13 13 LEU HD13 H 1 0.641 0.000 . . . . . . A 13 LEU HD13 . 34701 1 95 . 1 . 1 13 13 LEU HD21 H 1 0.731 0.000 . . . . . . A 13 LEU HD21 . 34701 1 96 . 1 . 1 13 13 LEU HD22 H 1 0.731 0.000 . . . . . . A 13 LEU HD22 . 34701 1 97 . 1 . 1 13 13 LEU HD23 H 1 0.731 0.000 . . . . . . A 13 LEU HD23 . 34701 1 98 . 1 . 1 14 14 LYS H H 1 8.081 0.000 . . . . . . A 14 LYS H . 34701 1 99 . 1 . 1 14 14 LYS HA H 1 5.095 0.000 . . . . . . A 14 LYS HA . 34701 1 100 . 1 . 1 14 14 LYS HB2 H 1 1.575 0.000 . . . . . . A 14 LYS HB2 . 34701 1 101 . 1 . 1 14 14 LYS HB3 H 1 1.744 0.000 . . . . . . A 14 LYS HB3 . 34701 1 102 . 1 . 1 14 14 LYS HG2 H 1 1.353 0.000 . . . . . . A 14 LYS HG2 . 34701 1 103 . 1 . 1 14 14 LYS HG3 H 1 1.303 0.000 . . . . . . A 14 LYS HG3 . 34701 1 104 . 1 . 1 14 14 LYS HD2 H 1 1.565 0.000 . . . . . . A 14 LYS HD2 . 34701 1 105 . 1 . 1 14 14 LYS HD3 H 1 1.608 0.000 . . . . . . A 14 LYS HD3 . 34701 1 106 . 1 . 1 14 14 LYS HE2 H 1 2.765 0.000 . . . . . . A 14 LYS HE2 . 34701 1 107 . 1 . 1 14 14 LYS HE3 H 1 2.854 0.000 . . . . . . A 14 LYS HE3 . 34701 1 108 . 1 . 1 15 15 GLY H H 1 8.356 0.006 . . . . . . A 15 GLY H . 34701 1 109 . 1 . 1 15 15 GLY HA2 H 1 3.996 0.000 . . . . . . A 15 GLY HA2 . 34701 1 110 . 1 . 1 15 15 GLY HA3 H 1 4.185 0.000 . . . . . . A 15 GLY HA3 . 34701 1 111 . 1 . 1 16 16 GLU H H 1 8.380 0.000 . . . . . . A 16 GLU H . 34701 1 112 . 1 . 1 16 16 GLU HA H 1 5.440 0.000 . . . . . . A 16 GLU HA . 34701 1 113 . 1 . 1 16 16 GLU HB2 H 1 1.850 0.000 . . . . . . A 16 GLU HB2 . 34701 1 114 . 1 . 1 16 16 GLU HB3 H 1 1.766 0.000 . . . . . . A 16 GLU HB3 . 34701 1 115 . 1 . 1 16 16 GLU HG2 H 1 2.102 0.000 . . . . . . A 16 GLU HG2 . 34701 1 116 . 1 . 1 16 16 GLU HG3 H 1 1.975 0.000 . . . . . . A 16 GLU HG3 . 34701 1 117 . 1 . 1 17 17 THR H H 1 8.644 0.000 . . . . . . A 17 THR H . 34701 1 118 . 1 . 1 17 17 THR HA H 1 4.573 0.000 . . . . . . A 17 THR HA . 34701 1 119 . 1 . 1 17 17 THR HB H 1 3.753 0.000 . . . . . . A 17 THR HB . 34701 1 120 . 1 . 1 17 17 THR HG21 H 1 0.220 0.004 . . . . . . A 17 THR HG21 . 34701 1 121 . 1 . 1 17 17 THR HG22 H 1 0.220 0.004 . . . . . . A 17 THR HG22 . 34701 1 122 . 1 . 1 17 17 THR HG23 H 1 0.220 0.004 . . . . . . A 17 THR HG23 . 34701 1 123 . 1 . 1 18 18 THR H H 1 7.962 0.000 . . . . . . A 18 THR H . 34701 1 124 . 1 . 1 18 18 THR HA H 1 5.708 0.000 . . . . . . A 18 THR HA . 34701 1 125 . 1 . 1 18 18 THR HB H 1 4.177 0.000 . . . . . . A 18 THR HB . 34701 1 126 . 1 . 1 18 18 THR HG21 H 1 1.051 0.004 . . . . . . A 18 THR HG21 . 34701 1 127 . 1 . 1 18 18 THR HG22 H 1 1.051 0.004 . . . . . . A 18 THR HG22 . 34701 1 128 . 1 . 1 18 18 THR HG23 H 1 1.051 0.004 . . . . . . A 18 THR HG23 . 34701 1 129 . 1 . 1 19 19 THR H H 1 8.895 0.000 . . . . . . A 19 THR H . 34701 1 130 . 1 . 1 19 19 THR HA H 1 4.546 0.000 . . . . . . A 19 THR HA . 34701 1 131 . 1 . 1 19 19 THR HB H 1 3.684 0.000 . . . . . . A 19 THR HB . 34701 1 132 . 1 . 1 19 19 THR HG21 H 1 0.323 0.000 . . . . . . A 19 THR HG21 . 34701 1 133 . 1 . 1 19 19 THR HG22 H 1 0.323 0.000 . . . . . . A 19 THR HG22 . 34701 1 134 . 1 . 1 19 19 THR HG23 H 1 0.323 0.000 . . . . . . A 19 THR HG23 . 34701 1 135 . 1 . 1 20 20 GLU H H 1 7.872 0.007 . . . . . . A 20 GLU H . 34701 1 136 . 1 . 1 20 20 GLU HA H 1 4.976 0.000 . . . . . . A 20 GLU HA . 34701 1 137 . 1 . 1 20 20 GLU HB2 H 1 1.831 0.000 . . . . . . A 20 GLU HB2 . 34701 1 138 . 1 . 1 20 20 GLU HB3 H 1 1.810 0.000 . . . . . . A 20 GLU HB3 . 34701 1 139 . 1 . 1 20 20 GLU HG2 H 1 2.180 0.000 . . . . . . A 20 GLU HG2 . 34701 1 140 . 1 . 1 20 20 GLU HG3 H 1 2.135 0.023 . . . . . . A 20 GLU HG3 . 34701 1 141 . 1 . 1 21 21 ALA H H 1 9.031 0.000 . . . . . . A 21 ALA H . 34701 1 142 . 1 . 1 21 21 ALA HA H 1 4.811 0.000 . . . . . . A 21 ALA HA . 34701 1 143 . 1 . 1 21 21 ALA HB1 H 1 1.180 0.024 . . . . . . A 21 ALA HB1 . 34701 1 144 . 1 . 1 21 21 ALA HB2 H 1 1.180 0.024 . . . . . . A 21 ALA HB2 . 34701 1 145 . 1 . 1 21 21 ALA HB3 H 1 1.180 0.024 . . . . . . A 21 ALA HB3 . 34701 1 146 . 1 . 1 22 22 VAL H H 1 8.404 0.000 . . . . . . A 22 VAL H . 34701 1 147 . 1 . 1 22 22 VAL HA H 1 3.965 0.001 . . . . . . A 22 VAL HA . 34701 1 148 . 1 . 1 22 22 VAL HB H 1 2.051 0.000 . . . . . . A 22 VAL HB . 34701 1 149 . 1 . 1 22 22 VAL HG11 H 1 0.862 0.000 . . . . . . A 22 VAL HG11 . 34701 1 150 . 1 . 1 22 22 VAL HG12 H 1 0.862 0.000 . . . . . . A 22 VAL HG12 . 34701 1 151 . 1 . 1 22 22 VAL HG13 H 1 0.862 0.000 . . . . . . A 22 VAL HG13 . 34701 1 152 . 1 . 1 22 22 VAL HG21 H 1 0.877 0.000 . . . . . . A 22 VAL HG21 . 34701 1 153 . 1 . 1 22 22 VAL HG22 H 1 0.877 0.000 . . . . . . A 22 VAL HG22 . 34701 1 154 . 1 . 1 22 22 VAL HG23 H 1 0.877 0.000 . . . . . . A 22 VAL HG23 . 34701 1 155 . 1 . 1 23 23 ASP H H 1 7.208 0.000 . . . . . . A 23 ASP H . 34701 1 156 . 1 . 1 23 23 ASP HA H 1 4.603 0.000 . . . . . . A 23 ASP HA . 34701 1 157 . 1 . 1 23 23 ASP HB2 H 1 2.849 0.000 . . . . . . A 23 ASP HB2 . 34701 1 158 . 1 . 1 23 23 ASP HB3 H 1 2.943 0.000 . . . . . . A 23 ASP HB3 . 34701 1 159 . 1 . 1 24 24 ALA H H 1 8.210 0.000 . . . . . . A 24 ALA H . 34701 1 160 . 1 . 1 24 24 ALA HA H 1 3.155 0.000 . . . . . . A 24 ALA HA . 34701 1 161 . 1 . 1 24 24 ALA HB1 H 1 1.049 0.000 . . . . . . A 24 ALA HB1 . 34701 1 162 . 1 . 1 24 24 ALA HB2 H 1 1.049 0.000 . . . . . . A 24 ALA HB2 . 34701 1 163 . 1 . 1 24 24 ALA HB3 H 1 1.049 0.000 . . . . . . A 24 ALA HB3 . 34701 1 164 . 1 . 1 25 25 ALA H H 1 8.018 0.000 . . . . . . A 25 ALA H . 34701 1 165 . 1 . 1 25 25 ALA HA H 1 3.810 0.000 . . . . . . A 25 ALA HA . 34701 1 166 . 1 . 1 25 25 ALA HB1 H 1 1.141 0.000 . . . . . . A 25 ALA HB1 . 34701 1 167 . 1 . 1 25 25 ALA HB2 H 1 1.141 0.000 . . . . . . A 25 ALA HB2 . 34701 1 168 . 1 . 1 25 25 ALA HB3 H 1 1.141 0.000 . . . . . . A 25 ALA HB3 . 34701 1 169 . 1 . 1 26 26 THR H H 1 8.185 0.000 . . . . . . A 26 THR H . 34701 1 170 . 1 . 1 26 26 THR HA H 1 3.556 0.006 . . . . . . A 26 THR HA . 34701 1 171 . 1 . 1 26 26 THR HB H 1 3.909 0.024 . . . . . . A 26 THR HB . 34701 1 172 . 1 . 1 26 26 THR HG21 H 1 1.072 0.000 . . . . . . A 26 THR HG21 . 34701 1 173 . 1 . 1 26 26 THR HG22 H 1 1.072 0.000 . . . . . . A 26 THR HG22 . 34701 1 174 . 1 . 1 26 26 THR HG23 H 1 1.072 0.000 . . . . . . A 26 THR HG23 . 34701 1 175 . 1 . 1 27 27 ALA H H 1 7.030 0.000 . . . . . . A 27 ALA H . 34701 1 176 . 1 . 1 27 27 ALA HA H 1 2.941 0.000 . . . . . . A 27 ALA HA . 34701 1 177 . 1 . 1 27 27 ALA HB1 H 1 0.409 0.000 . . . . . . A 27 ALA HB1 . 34701 1 178 . 1 . 1 27 27 ALA HB2 H 1 0.409 0.000 . . . . . . A 27 ALA HB2 . 34701 1 179 . 1 . 1 27 27 ALA HB3 H 1 0.409 0.000 . . . . . . A 27 ALA HB3 . 34701 1 180 . 1 . 1 28 28 GLU H H 1 8.281 0.000 . . . . . . A 28 GLU H . 34701 1 181 . 1 . 1 28 28 GLU HA H 1 2.849 0.000 . . . . . . A 28 GLU HA . 34701 1 182 . 1 . 1 28 28 GLU HB2 H 1 1.683 0.000 . . . . . . A 28 GLU HB2 . 34701 1 183 . 1 . 1 28 28 GLU HB3 H 1 1.752 0.000 . . . . . . A 28 GLU HB3 . 34701 1 184 . 1 . 1 28 28 GLU HG2 H 1 1.517 0.000 . . . . . . A 28 GLU HG2 . 34701 1 185 . 1 . 1 28 28 GLU HG3 H 1 1.440 0.000 . . . . . . A 28 GLU HG3 . 34701 1 186 . 1 . 1 29 29 LYS H H 1 6.794 0.001 . . . . . . A 29 LYS H . 34701 1 187 . 1 . 1 29 29 LYS HA H 1 3.568 0.000 . . . . . . A 29 LYS HA . 34701 1 188 . 1 . 1 29 29 LYS HB2 H 1 1.688 0.000 . . . . . . A 29 LYS HB2 . 34701 1 189 . 1 . 1 29 29 LYS HB3 H 1 1.670 0.000 . . . . . . A 29 LYS HB3 . 34701 1 190 . 1 . 1 29 29 LYS HG2 H 1 1.166 0.000 . . . . . . A 29 LYS HG2 . 34701 1 191 . 1 . 1 29 29 LYS HG3 H 1 1.380 0.000 . . . . . . A 29 LYS HG3 . 34701 1 192 . 1 . 1 29 29 LYS HD2 H 1 1.517 0.000 . . . . . . A 29 LYS HD2 . 34701 1 193 . 1 . 1 29 29 LYS HD3 H 1 1.466 0.000 . . . . . . A 29 LYS HD3 . 34701 1 194 . 1 . 1 29 29 LYS HE2 H 1 2.724 0.000 . . . . . . A 29 LYS HE2 . 34701 1 195 . 1 . 1 29 29 LYS HE3 H 1 2.730 0.000 . . . . . . A 29 LYS HE3 . 34701 1 196 . 1 . 1 30 30 VAL H H 1 7.140 0.000 . . . . . . A 30 VAL H . 34701 1 197 . 1 . 1 30 30 VAL HA H 1 3.461 0.000 . . . . . . A 30 VAL HA . 34701 1 198 . 1 . 1 30 30 VAL HB H 1 1.602 0.007 . . . . . . A 30 VAL HB . 34701 1 199 . 1 . 1 30 30 VAL HG11 H 1 0.650 0.000 . . . . . . A 30 VAL HG11 . 34701 1 200 . 1 . 1 30 30 VAL HG12 H 1 0.650 0.000 . . . . . . A 30 VAL HG12 . 34701 1 201 . 1 . 1 30 30 VAL HG13 H 1 0.650 0.000 . . . . . . A 30 VAL HG13 . 34701 1 202 . 1 . 1 30 30 VAL HG21 H 1 0.751 0.003 . . . . . . A 30 VAL HG21 . 34701 1 203 . 1 . 1 30 30 VAL HG22 H 1 0.751 0.003 . . . . . . A 30 VAL HG22 . 34701 1 204 . 1 . 1 30 30 VAL HG23 H 1 0.751 0.003 . . . . . . A 30 VAL HG23 . 34701 1 205 . 1 . 1 31 31 PHE H H 1 8.420 0.000 . . . . . . A 31 PHE H . 34701 1 206 . 1 . 1 31 31 PHE HA H 1 4.345 0.000 . . . . . . A 31 PHE HA . 34701 1 207 . 1 . 1 31 31 PHE HB2 H 1 2.775 0.021 . . . . . . A 31 PHE HB2 . 34701 1 208 . 1 . 1 31 31 PHE HB3 H 1 3.254 0.024 . . . . . . A 31 PHE HB3 . 34701 1 209 . 1 . 1 31 31 PHE HD1 H 1 6.585 0.000 . . . . . . A 31 PHE HD1 . 34701 1 210 . 1 . 1 31 31 PHE HE1 H 1 7.054 0.000 . . . . . . A 31 PHE HE1 . 34701 1 211 . 1 . 1 31 31 PHE HE2 H 1 7.014 0.000 . . . . . . A 31 PHE HE2 . 34701 1 212 . 1 . 1 31 31 PHE HZ H 1 7.178 0.000 . . . . . . A 31 PHE HZ . 34701 1 213 . 1 . 1 32 32 LYS H H 1 8.989 0.000 . . . . . . A 32 LYS H . 34701 1 214 . 1 . 1 32 32 LYS HA H 1 4.028 0.000 . . . . . . A 32 LYS HA . 34701 1 215 . 1 . 1 32 32 LYS HB2 H 1 1.412 0.000 . . . . . . A 32 LYS HB2 . 34701 1 216 . 1 . 1 32 32 LYS HB3 H 1 1.521 0.000 . . . . . . A 32 LYS HB3 . 34701 1 217 . 1 . 1 32 32 LYS HG2 H 1 0.361 0.000 . . . . . . A 32 LYS HG2 . 34701 1 218 . 1 . 1 32 32 LYS HG3 H 1 0.643 0.000 . . . . . . A 32 LYS HG3 . 34701 1 219 . 1 . 1 32 32 LYS HD2 H 1 0.884 0.000 . . . . . . A 32 LYS HD2 . 34701 1 220 . 1 . 1 32 32 LYS HD3 H 1 0.950 0.000 . . . . . . A 32 LYS HD3 . 34701 1 221 . 1 . 1 32 32 LYS HE2 H 1 1.451 0.000 . . . . . . A 32 LYS HE2 . 34701 1 222 . 1 . 1 32 32 LYS HE3 H 1 1.741 0.000 . . . . . . A 32 LYS HE3 . 34701 1 223 . 1 . 1 33 33 GLN H H 1 7.300 0.000 . . . . . . A 33 GLN H . 34701 1 224 . 1 . 1 33 33 GLN HA H 1 3.889 0.000 . . . . . . A 33 GLN HA . 34701 1 225 . 1 . 1 33 33 GLN HB2 H 1 2.048 0.000 . . . . . . A 33 GLN HB2 . 34701 1 226 . 1 . 1 33 33 GLN HB3 H 1 2.078 0.000 . . . . . . A 33 GLN HB3 . 34701 1 227 . 1 . 1 33 33 GLN HG2 H 1 2.266 0.000 . . . . . . A 33 GLN HG2 . 34701 1 228 . 1 . 1 33 33 GLN HG3 H 1 2.289 0.000 . . . . . . A 33 GLN HG3 . 34701 1 229 . 1 . 1 33 33 GLN HE21 H 1 6.832 0.000 . . . . . . A 33 GLN HE21 . 34701 1 230 . 1 . 1 33 33 GLN HE22 H 1 7.898 0.000 . . . . . . A 33 GLN HE22 . 34701 1 231 . 1 . 1 34 34 TYR H H 1 8.173 0.000 . . . . . . A 34 TYR H . 34701 1 232 . 1 . 1 34 34 TYR HA H 1 4.080 0.000 . . . . . . A 34 TYR HA . 34701 1 233 . 1 . 1 34 34 TYR HB2 H 1 3.189 0.000 . . . . . . A 34 TYR HB2 . 34701 1 234 . 1 . 1 34 34 TYR HB3 H 1 3.138 0.000 . . . . . . A 34 TYR HB3 . 34701 1 235 . 1 . 1 34 34 TYR HD1 H 1 6.923 0.000 . . . . . . A 34 TYR HD1 . 34701 1 236 . 1 . 1 34 34 TYR HD2 H 1 6.888 0.000 . . . . . . A 34 TYR HD2 . 34701 1 237 . 1 . 1 34 34 TYR HE1 H 1 6.723 0.002 . . . . . . A 34 TYR HE1 . 34701 1 238 . 1 . 1 34 34 TYR HE2 H 1 6.872 0.000 . . . . . . A 34 TYR HE2 . 34701 1 239 . 1 . 1 35 35 ALA H H 1 9.116 0.019 . . . . . . A 35 ALA H . 34701 1 240 . 1 . 1 35 35 ALA HA H 1 3.671 0.000 . . . . . . A 35 ALA HA . 34701 1 241 . 1 . 1 35 35 ALA HB1 H 1 1.703 0.000 . . . . . . A 35 ALA HB1 . 34701 1 242 . 1 . 1 35 35 ALA HB2 H 1 1.703 0.000 . . . . . . A 35 ALA HB2 . 34701 1 243 . 1 . 1 35 35 ALA HB3 H 1 1.703 0.000 . . . . . . A 35 ALA HB3 . 34701 1 244 . 1 . 1 36 36 ASN H H 1 8.106 0.001 . . . . . . A 36 ASN H . 34701 1 245 . 1 . 1 36 36 ASN HA H 1 4.319 0.016 . . . . . . A 36 ASN HA . 34701 1 246 . 1 . 1 36 36 ASN HB2 H 1 2.824 0.000 . . . . . . A 36 ASN HB2 . 34701 1 247 . 1 . 1 36 36 ASN HB3 H 1 2.788 0.004 . . . . . . A 36 ASN HB3 . 34701 1 248 . 1 . 1 36 36 ASN HD21 H 1 6.883 0.000 . . . . . . A 36 ASN HD21 . 34701 1 249 . 1 . 1 36 36 ASN HD22 H 1 7.530 0.003 . . . . . . A 36 ASN HD22 . 34701 1 250 . 1 . 1 37 37 ASP H H 1 8.850 0.008 . . . . . . A 37 ASP H . 34701 1 251 . 1 . 1 37 37 ASP HA H 1 4.219 0.000 . . . . . . A 37 ASP HA . 34701 1 252 . 1 . 1 37 37 ASP HB2 H 1 2.564 0.000 . . . . . . A 37 ASP HB2 . 34701 1 253 . 1 . 1 37 37 ASP HB3 H 1 2.421 0.000 . . . . . . A 37 ASP HB3 . 34701 1 254 . 1 . 1 38 38 ASN H H 1 7.285 0.000 . . . . . . A 38 ASN H . 34701 1 255 . 1 . 1 38 38 ASN HA H 1 4.447 0.000 . . . . . . A 38 ASN HA . 34701 1 256 . 1 . 1 38 38 ASN HB2 H 1 1.950 0.000 . . . . . . A 38 ASN HB2 . 34701 1 257 . 1 . 1 38 38 ASN HB3 H 1 2.585 0.023 . . . . . . A 38 ASN HB3 . 34701 1 258 . 1 . 1 38 38 ASN HD21 H 1 6.229 0.000 . . . . . . A 38 ASN HD21 . 34701 1 259 . 1 . 1 38 38 ASN HD22 H 1 6.563 0.000 . . . . . . A 38 ASN HD22 . 34701 1 260 . 1 . 1 39 39 GLY H H 1 7.684 0.000 . . . . . . A 39 GLY H . 34701 1 261 . 1 . 1 39 39 GLY HA2 H 1 3.793 0.000 . . . . . . A 39 GLY HA2 . 34701 1 262 . 1 . 1 40 40 VAL H H 1 8.004 0.000 . . . . . . A 40 VAL H . 34701 1 263 . 1 . 1 40 40 VAL HA H 1 4.011 0.000 . . . . . . A 40 VAL HA . 34701 1 264 . 1 . 1 40 40 VAL HB H 1 1.584 0.000 . . . . . . A 40 VAL HB . 34701 1 265 . 1 . 1 40 40 VAL HG11 H 1 0.521 0.000 . . . . . . A 40 VAL HG11 . 34701 1 266 . 1 . 1 40 40 VAL HG12 H 1 0.521 0.000 . . . . . . A 40 VAL HG12 . 34701 1 267 . 1 . 1 40 40 VAL HG13 H 1 0.521 0.000 . . . . . . A 40 VAL HG13 . 34701 1 268 . 1 . 1 40 40 VAL HG21 H 1 0.689 0.000 . . . . . . A 40 VAL HG21 . 34701 1 269 . 1 . 1 40 40 VAL HG22 H 1 0.689 0.000 . . . . . . A 40 VAL HG22 . 34701 1 270 . 1 . 1 40 40 VAL HG23 H 1 0.689 0.000 . . . . . . A 40 VAL HG23 . 34701 1 271 . 1 . 1 41 41 ASP H H 1 8.583 0.000 . . . . . . A 41 ASP H . 34701 1 272 . 1 . 1 41 41 ASP HA H 1 4.825 0.000 . . . . . . A 41 ASP HA . 34701 1 273 . 1 . 1 41 41 ASP HB2 H 1 2.464 0.021 . . . . . . A 41 ASP HB2 . 34701 1 274 . 1 . 1 41 41 ASP HB3 H 1 2.654 0.024 . . . . . . A 41 ASP HB3 . 34701 1 275 . 1 . 1 42 42 GLY H H 1 7.660 0.000 . . . . . . A 42 GLY H . 34701 1 276 . 1 . 1 42 42 GLY HA2 H 1 3.444 0.000 . . . . . . A 42 GLY HA2 . 34701 1 277 . 1 . 1 42 42 GLY HA3 H 1 4.204 0.000 . . . . . . A 42 GLY HA3 . 34701 1 278 . 1 . 1 43 43 GLU H H 1 8.032 0.000 . . . . . . A 43 GLU H . 34701 1 279 . 1 . 1 43 43 GLU HA H 1 4.549 0.012 . . . . . . A 43 GLU HA . 34701 1 280 . 1 . 1 43 43 GLU HB2 H 1 1.815 0.000 . . . . . . A 43 GLU HB2 . 34701 1 281 . 1 . 1 43 43 GLU HB3 H 1 1.912 0.000 . . . . . . A 43 GLU HB3 . 34701 1 282 . 1 . 1 43 43 GLU HG2 H 1 2.164 0.000 . . . . . . A 43 GLU HG2 . 34701 1 283 . 1 . 1 43 43 GLU HG3 H 1 2.206 0.000 . . . . . . A 43 GLU HG3 . 34701 1 284 . 1 . 1 44 44 TRP H H 1 9.306 0.000 . . . . . . A 44 TRP H . 34701 1 285 . 1 . 1 44 44 TRP HA H 1 5.190 0.000 . . . . . . A 44 TRP HA . 34701 1 286 . 1 . 1 44 44 TRP HB2 H 1 3.014 0.000 . . . . . . A 44 TRP HB2 . 34701 1 287 . 1 . 1 44 44 TRP HB3 H 1 3.296 0.000 . . . . . . A 44 TRP HB3 . 34701 1 288 . 1 . 1 44 44 TRP HD1 H 1 7.444 0.000 . . . . . . A 44 TRP HD1 . 34701 1 289 . 1 . 1 44 44 TRP HE1 H 1 10.436 0.000 . . . . . . A 44 TRP HE1 . 34701 1 290 . 1 . 1 44 44 TRP HE3 H 1 7.556 0.000 . . . . . . A 44 TRP HE3 . 34701 1 291 . 1 . 1 44 44 TRP HZ2 H 1 7.217 0.000 . . . . . . A 44 TRP HZ2 . 34701 1 292 . 1 . 1 44 44 TRP HZ3 H 1 6.480 0.000 . . . . . . A 44 TRP HZ3 . 34701 1 293 . 1 . 1 44 44 TRP HH2 H 1 6.623 0.000 . . . . . . A 44 TRP HH2 . 34701 1 294 . 1 . 1 45 45 THR H H 1 9.229 0.000 . . . . . . A 45 THR H . 34701 1 295 . 1 . 1 45 45 THR HA H 1 4.711 0.000 . . . . . . A 45 THR HA . 34701 1 296 . 1 . 1 45 45 THR HB H 1 4.167 0.000 . . . . . . A 45 THR HB . 34701 1 297 . 1 . 1 45 45 THR HG21 H 1 1.045 0.000 . . . . . . A 45 THR HG21 . 34701 1 298 . 1 . 1 45 45 THR HG22 H 1 1.045 0.000 . . . . . . A 45 THR HG22 . 34701 1 299 . 1 . 1 45 45 THR HG23 H 1 1.045 0.000 . . . . . . A 45 THR HG23 . 34701 1 300 . 1 . 1 46 46 TYR H H 1 8.518 0.000 . . . . . . A 46 TYR H . 34701 1 301 . 1 . 1 46 46 TYR HA H 1 4.094 0.000 . . . . . . A 46 TYR HA . 34701 1 302 . 1 . 1 46 46 TYR HB2 H 1 2.361 0.000 . . . . . . A 46 TYR HB2 . 34701 1 303 . 1 . 1 46 46 TYR HB3 H 1 2.807 0.000 . . . . . . A 46 TYR HB3 . 34701 1 304 . 1 . 1 47 47 ASP H H 1 7.931 0.006 . . . . . . A 47 ASP H . 34701 1 305 . 1 . 1 47 47 ASP HA H 1 4.460 0.000 . . . . . . A 47 ASP HA . 34701 1 306 . 1 . 1 47 47 ASP HB2 H 1 2.087 0.000 . . . . . . A 47 ASP HB2 . 34701 1 307 . 1 . 1 47 47 ASP HB3 H 1 2.488 0.021 . . . . . . A 47 ASP HB3 . 34701 1 308 . 1 . 1 48 48 ASP H H 1 8.513 0.000 . . . . . . A 48 ASP H . 34701 1 309 . 1 . 1 48 48 ASP HA H 1 3.932 0.000 . . . . . . A 48 ASP HA . 34701 1 310 . 1 . 1 48 48 ASP HB2 H 1 2.391 0.000 . . . . . . A 48 ASP HB2 . 34701 1 311 . 1 . 1 48 48 ASP HB3 H 1 2.706 0.000 . . . . . . A 48 ASP HB3 . 34701 1 312 . 1 . 1 49 49 ALA H H 1 8.303 0.000 . . . . . . A 49 ALA H . 34701 1 313 . 1 . 1 49 49 ALA HA H 1 3.955 0.009 . . . . . . A 49 ALA HA . 34701 1 314 . 1 . 1 49 49 ALA HB1 H 1 1.355 0.000 . . . . . . A 49 ALA HB1 . 34701 1 315 . 1 . 1 49 49 ALA HB2 H 1 1.355 0.000 . . . . . . A 49 ALA HB2 . 34701 1 316 . 1 . 1 49 49 ALA HB3 H 1 1.355 0.000 . . . . . . A 49 ALA HB3 . 34701 1 317 . 1 . 1 50 50 THR H H 1 6.885 0.000 . . . . . . A 50 THR H . 34701 1 318 . 1 . 1 50 50 THR HA H 1 4.269 0.000 . . . . . . A 50 THR HA . 34701 1 319 . 1 . 1 50 50 THR HB H 1 4.299 0.023 . . . . . . A 50 THR HB . 34701 1 320 . 1 . 1 50 50 THR HG21 H 1 0.927 0.000 . . . . . . A 50 THR HG21 . 34701 1 321 . 1 . 1 50 50 THR HG22 H 1 0.927 0.000 . . . . . . A 50 THR HG22 . 34701 1 322 . 1 . 1 50 50 THR HG23 H 1 0.927 0.000 . . . . . . A 50 THR HG23 . 34701 1 323 . 1 . 1 51 51 LYS H H 1 7.730 0.000 . . . . . . A 51 LYS H . 34701 1 324 . 1 . 1 51 51 LYS HA H 1 4.089 0.000 . . . . . . A 51 LYS HA . 34701 1 325 . 1 . 1 51 51 LYS HB2 H 1 1.997 0.000 . . . . . . A 51 LYS HB2 . 34701 1 326 . 1 . 1 51 51 LYS HB3 H 1 1.777 0.000 . . . . . . A 51 LYS HB3 . 34701 1 327 . 1 . 1 51 51 LYS HG2 H 1 1.127 0.000 . . . . . . A 51 LYS HG2 . 34701 1 328 . 1 . 1 51 51 LYS HG3 H 1 1.122 0.000 . . . . . . A 51 LYS HG3 . 34701 1 329 . 1 . 1 51 51 LYS HD2 H 1 0.993 0.000 . . . . . . A 51 LYS HD2 . 34701 1 330 . 1 . 1 51 51 LYS HD3 H 1 1.157 0.000 . . . . . . A 51 LYS HD3 . 34701 1 331 . 1 . 1 51 51 LYS HE2 H 1 2.735 0.000 . . . . . . A 51 LYS HE2 . 34701 1 332 . 1 . 1 51 51 LYS HE3 H 1 2.747 0.013 . . . . . . A 51 LYS HE3 . 34701 1 333 . 1 . 1 52 52 THR H H 1 7.240 0.000 . . . . . . A 52 THR H . 34701 1 334 . 1 . 1 52 52 THR HA H 1 5.381 0.000 . . . . . . A 52 THR HA . 34701 1 335 . 1 . 1 52 52 THR HB H 1 3.611 0.000 . . . . . . A 52 THR HB . 34701 1 336 . 1 . 1 52 52 THR HG21 H 1 0.833 0.000 . . . . . . A 52 THR HG21 . 34701 1 337 . 1 . 1 52 52 THR HG22 H 1 0.833 0.000 . . . . . . A 52 THR HG22 . 34701 1 338 . 1 . 1 52 52 THR HG23 H 1 0.833 0.000 . . . . . . A 52 THR HG23 . 34701 1 339 . 1 . 1 53 53 PHE H H 1 10.306 0.001 . . . . . . A 53 PHE H . 34701 1 340 . 1 . 1 53 53 PHE HA H 1 5.547 0.000 . . . . . . A 53 PHE HA . 34701 1 341 . 1 . 1 53 53 PHE HB2 H 1 3.123 0.000 . . . . . . A 53 PHE HB2 . 34701 1 342 . 1 . 1 53 53 PHE HB3 H 1 3.131 0.000 . . . . . . A 53 PHE HB3 . 34701 1 343 . 1 . 1 53 53 PHE HD1 H 1 7.764 0.000 . . . . . . A 53 PHE HD1 . 34701 1 344 . 1 . 1 53 53 PHE HE1 H 1 7.152 0.000 . . . . . . A 53 PHE HE1 . 34701 1 345 . 1 . 1 53 53 PHE HE2 H 1 7.111 0.000 . . . . . . A 53 PHE HE2 . 34701 1 346 . 1 . 1 53 53 PHE HZ H 1 6.928 0.023 . . . . . . A 53 PHE HZ . 34701 1 347 . 1 . 1 54 54 THR H H 1 9.036 0.000 . . . . . . A 54 THR H . 34701 1 348 . 1 . 1 54 54 THR HA H 1 5.128 0.000 . . . . . . A 54 THR HA . 34701 1 349 . 1 . 1 54 54 THR HB H 1 3.676 0.008 . . . . . . A 54 THR HB . 34701 1 350 . 1 . 1 54 54 THR HG21 H 1 0.809 0.000 . . . . . . A 54 THR HG21 . 34701 1 351 . 1 . 1 54 54 THR HG22 H 1 0.809 0.000 . . . . . . A 54 THR HG22 . 34701 1 352 . 1 . 1 54 54 THR HG23 H 1 0.809 0.000 . . . . . . A 54 THR HG23 . 34701 1 353 . 1 . 1 55 55 VAL H H 1 8.040 0.000 . . . . . . A 55 VAL H . 34701 1 354 . 1 . 1 55 55 VAL HA H 1 4.323 0.000 . . . . . . A 55 VAL HA . 34701 1 355 . 1 . 1 55 55 VAL HG11 H 1 0.258 0.000 . . . . . . A 55 VAL HG11 . 34701 1 356 . 1 . 1 55 55 VAL HG12 H 1 0.258 0.000 . . . . . . A 55 VAL HG12 . 34701 1 357 . 1 . 1 55 55 VAL HG13 H 1 0.258 0.000 . . . . . . A 55 VAL HG13 . 34701 1 358 . 1 . 1 55 55 VAL HG21 H 1 0.331 0.000 . . . . . . A 55 VAL HG21 . 34701 1 359 . 1 . 1 55 55 VAL HG22 H 1 0.331 0.000 . . . . . . A 55 VAL HG22 . 34701 1 360 . 1 . 1 55 55 VAL HG23 H 1 0.331 0.000 . . . . . . A 55 VAL HG23 . 34701 1 361 . 1 . 1 56 56 THR H H 1 8.258 0.000 . . . . . . A 56 THR H . 34701 1 362 . 1 . 1 56 56 THR HA H 1 4.539 0.000 . . . . . . A 56 THR HA . 34701 1 363 . 1 . 1 56 56 THR HB H 1 3.715 0.000 . . . . . . A 56 THR HB . 34701 1 364 . 1 . 1 56 56 THR HG21 H 1 1.131 0.000 . . . . . . A 56 THR HG21 . 34701 1 365 . 1 . 1 56 56 THR HG22 H 1 1.131 0.000 . . . . . . A 56 THR HG22 . 34701 1 366 . 1 . 1 56 56 THR HG23 H 1 1.131 0.000 . . . . . . A 56 THR HG23 . 34701 1 367 . 1 . 1 57 57 GLU H H 1 7.726 0.000 . . . . . . A 57 GLU H . 34701 1 368 . 1 . 1 57 57 GLU HA H 1 4.148 0.000 . . . . . . A 57 GLU HA . 34701 1 369 . 1 . 1 57 57 GLU HB2 H 1 1.780 0.000 . . . . . . A 57 GLU HB2 . 34701 1 370 . 1 . 1 57 57 GLU HB3 H 1 2.044 0.000 . . . . . . A 57 GLU HB3 . 34701 1 371 . 1 . 1 57 57 GLU HG2 H 1 2.233 0.000 . . . . . . A 57 GLU HG2 . 34701 1 372 . 1 . 1 57 57 GLU HG3 H 1 2.206 0.000 . . . . . . A 57 GLU HG3 . 34701 1 stop_ save_