data_52170 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52170 _Entry.Title ; 1H, 13C and 15N chemical shift assignment of PhoSL (Pholiota squarrosa Lectin) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-12 _Entry.Accession_date 2023-10-12 _Entry.Last_release_date 2023-10-13 _Entry.Original_release_date 2023-10-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Yuan-Chao Lou . . . . 52170 2 Chun-Chi Chou . . . . 52170 3 Chun-Hua Hsu . . . . 52170 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52170 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 179 52170 '15N chemical shifts' 41 52170 '1H chemical shifts' 267 52170 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-12-01 . original BMRB . 52170 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52170 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37995778 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural insights into the role of N-terminal integrity in PhoSL for core-fucosylated N-glycan recognition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Biol. Macromol.' _Citation.Journal_name_full 'International journal of biological macromolecules' _Citation.Journal_volume 255 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-0003 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 128309 _Citation.Page_last 128309 _Citation.Year 2023 _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 Yuan-Chao Lou . . . . 52170 1 2 Cheng-Fen Tu . . . . 52170 1 3 Chun-Chi Chou . . . . 52170 1 4 Hsin-Hong Yeh . . . . 52170 1 5 Chia-Yu Chien . . . . 52170 1 6 Sushant Sadotra . . . . 52170 1 7 Chinpan Chen . . . . 52170 1 8 Ruey-Bing Yang . . . . 52170 1 9 Chun-Hua Hsu . . . . 52170 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR spectroscopy, crystal structure, cancer diagnosis and therapy' 52170 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52170 _Assembly.ID 1 _Assembly.Name 'PhoSL trimer' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'the n-PhoSL forms a homo-trimer' _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 'PhoSL, chain 1' 1 $entity_1 . . yes native no no . . . 52170 1 2 'PhoSL, chain 2' 1 $entity_1 . . no native no no . . . 52170 1 3 'PhoSL, chain 3' 1 $entity_1 . . no native no no . . . 52170 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 52170 1 2 disulfide single . 2 . 1 CYS 10 10 SG . 2 . 1 CYS 17 17 SG . . . . . . . . . . . . 52170 1 3 disulfide single . 3 . 1 CYS 10 10 SG . 3 . 1 CYS 17 17 SG . . . . . . . . . . . . 52170 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52170 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; APVPVTKLVCDGDTYKCTAY LDFGDGRWVAQWDTNVFHTG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 52170 1 2 . PRO . 52170 1 3 . VAL . 52170 1 4 . PRO . 52170 1 5 . VAL . 52170 1 6 . THR . 52170 1 7 . LYS . 52170 1 8 . LEU . 52170 1 9 . VAL . 52170 1 10 . CYS . 52170 1 11 . ASP . 52170 1 12 . GLY . 52170 1 13 . ASP . 52170 1 14 . THR . 52170 1 15 . TYR . 52170 1 16 . LYS . 52170 1 17 . CYS . 52170 1 18 . THR . 52170 1 19 . ALA . 52170 1 20 . TYR . 52170 1 21 . LEU . 52170 1 22 . ASP . 52170 1 23 . PHE . 52170 1 24 . GLY . 52170 1 25 . ASP . 52170 1 26 . GLY . 52170 1 27 . ARG . 52170 1 28 . TRP . 52170 1 29 . VAL . 52170 1 30 . ALA . 52170 1 31 . GLN . 52170 1 32 . TRP . 52170 1 33 . ASP . 52170 1 34 . THR . 52170 1 35 . ASN . 52170 1 36 . VAL . 52170 1 37 . PHE . 52170 1 38 . HIS . 52170 1 39 . THR . 52170 1 40 . GLY . 52170 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 . ALA 1 1 52170 1 . PRO 2 2 52170 1 . VAL 3 3 52170 1 . PRO 4 4 52170 1 . VAL 5 5 52170 1 . THR 6 6 52170 1 . LYS 7 7 52170 1 . LEU 8 8 52170 1 . VAL 9 9 52170 1 . CYS 10 10 52170 1 . ASP 11 11 52170 1 . GLY 12 12 52170 1 . ASP 13 13 52170 1 . THR 14 14 52170 1 . TYR 15 15 52170 1 . LYS 16 16 52170 1 . CYS 17 17 52170 1 . THR 18 18 52170 1 . ALA 19 19 52170 1 . TYR 20 20 52170 1 . LEU 21 21 52170 1 . ASP 22 22 52170 1 . PHE 23 23 52170 1 . GLY 24 24 52170 1 . ASP 25 25 52170 1 . GLY 26 26 52170 1 . ARG 27 27 52170 1 . TRP 28 28 52170 1 . VAL 29 29 52170 1 . ALA 30 30 52170 1 . GLN 31 31 52170 1 . TRP 32 32 52170 1 . ASP 33 33 52170 1 . THR 34 34 52170 1 . ASN 35 35 52170 1 . VAL 36 36 52170 1 . PHE 37 37 52170 1 . HIS 38 38 52170 1 . THR 39 39 52170 1 . GLY 40 40 52170 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52170 _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 . 75321 organism . 'Pholiota squarrosa' 'Pholiota squarrosa' . . Eukaryota Fungi Pholiota squarrosa . . . . . . . . . . . . . 52170 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52170 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . plasmid . . pET29a . . . 52170 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52170 _Sample.ID 1 _Sample.Name 'NMR sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PhoSL (Pholiota squarrosa Lectin)' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.2 . . mM . . . . 52170 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 52170 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 52170 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52170 1 5 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 52170 1 6 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 52170 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 52170 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 52170 1 pH 6 . pH 52170 1 pressure 1 . atm 52170 1 temperature 298 . K 52170 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52170 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52170 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52170 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52170 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52170 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52170 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 52170 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52170 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52170 1 2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52170 1 3 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52170 1 4 '3D HCCH-TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52170 1 5 '3D 1H-15N TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52170 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 52170 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Ref1 _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 external indirect . . . . . . 52170 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52170 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 52170 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 52170 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name n-PhoSL _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52170 1 2 '3D HNCACB' . . . 52170 1 3 '3D HN(CA)CO' . . . 52170 1 4 '3D HCCH-TOCSY' . . . 52170 1 5 '3D 1H-15N TOCSY' . . . 52170 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 52170 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 ALA HA H 1 4.1780 0.02 . 1 . . . . . 1 ALA HA . 52170 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.4100 0.02 . 1 . . . . . 1 ALA HB1 . 52170 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.4100 0.02 . 1 . . . . . 1 ALA HB1 . 52170 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.4100 0.02 . 1 . . . . . 1 ALA HB1 . 52170 1 5 . 1 . 1 1 1 ALA CA C 13 51.0290 0.1 . 1 . . . . . 1 ALA CA . 52170 1 6 . 1 . 1 1 1 ALA CB C 13 17.8460 0.1 . 1 . . . . . 1 ALA CB . 52170 1 7 . 1 . 1 2 2 PRO HA H 1 4.3360 0.02 . 1 . . . . . 2 PRO HA . 52170 1 8 . 1 . 1 2 2 PRO HB2 H 1 1.7080 0.02 . 2 . . . . . 2 PRO HB1 . 52170 1 9 . 1 . 1 2 2 PRO HB3 H 1 2.0110 0.02 . 2 . . . . . 2 PRO HB2 . 52170 1 10 . 1 . 1 2 2 PRO HG2 H 1 2.0070 0.02 . 2 . . . . . 2 PRO HG1 . 52170 1 11 . 1 . 1 2 2 PRO HG3 H 1 2.1210 0.02 . 2 . . . . . 2 PRO HG2 . 52170 1 12 . 1 . 1 2 2 PRO HD2 H 1 3.5070 0.02 . 2 . . . . . 2 PRO HD1 . 52170 1 13 . 1 . 1 2 2 PRO HD3 H 1 3.5640 0.02 . 2 . . . . . 2 PRO HD2 . 52170 1 14 . 1 . 1 2 2 PRO C C 13 176.7640 0.1 . 1 . . . . . 2 PRO C . 52170 1 15 . 1 . 1 2 2 PRO CA C 13 62.5260 0.1 . 1 . . . . . 2 PRO CA . 52170 1 16 . 1 . 1 2 2 PRO CB C 13 31.7150 0.1 . 1 . . . . . 2 PRO CB . 52170 1 17 . 1 . 1 2 2 PRO CG C 13 27.5440 0.1 . 1 . . . . . 2 PRO CG . 52170 1 18 . 1 . 1 2 2 PRO CD C 13 50.0170 0.1 . 1 . . . . . 2 PRO CD . 52170 1 19 . 1 . 1 3 3 VAL H H 1 9.0300 0.02 . 1 . . . . . 3 VAL HN . 52170 1 20 . 1 . 1 3 3 VAL HA H 1 4.9960 0.02 . 1 . . . . . 3 VAL HA . 52170 1 21 . 1 . 1 3 3 VAL HB H 1 2.4550 0.02 . 1 . . . . . 3 VAL HB . 52170 1 22 . 1 . 1 3 3 VAL HG11 H 1 0.7710 0.02 . 2 . . . . . 3 VAL HG11 . 52170 1 23 . 1 . 1 3 3 VAL HG12 H 1 0.7710 0.02 . 2 . . . . . 3 VAL HG11 . 52170 1 24 . 1 . 1 3 3 VAL HG13 H 1 0.7710 0.02 . 2 . . . . . 3 VAL HG11 . 52170 1 25 . 1 . 1 3 3 VAL HG21 H 1 0.9060 0.02 . 2 . . . . . 3 VAL HG21 . 52170 1 26 . 1 . 1 3 3 VAL HG22 H 1 0.9060 0.02 . 2 . . . . . 3 VAL HG21 . 52170 1 27 . 1 . 1 3 3 VAL HG23 H 1 0.9060 0.02 . 2 . . . . . 3 VAL HG21 . 52170 1 28 . 1 . 1 3 3 VAL C C 13 172.5340 0.1 . 1 . . . . . 3 VAL C . 52170 1 29 . 1 . 1 3 3 VAL CA C 13 57.6930 0.1 . 1 . . . . . 3 VAL CA . 52170 1 30 . 1 . 1 3 3 VAL CB C 13 32.7490 0.1 . 1 . . . . . 3 VAL CB . 52170 1 31 . 1 . 1 3 3 VAL CG1 C 13 19.3660 0.1 . 2 . . . . . 3 VAL CG1 . 52170 1 32 . 1 . 1 3 3 VAL CG2 C 13 22.0640 0.1 . 2 . . . . . 3 VAL CG2 . 52170 1 33 . 1 . 1 3 3 VAL N N 15 119.7010 0.2 . 1 . . . . . 3 VAL N . 52170 1 34 . 1 . 1 4 4 PRO HA H 1 4.7210 0.02 . 1 . . . . . 4 PRO HA . 52170 1 35 . 1 . 1 4 4 PRO HB2 H 1 1.9720 0.02 . 1 . . . . . 4 PRO HB1 . 52170 1 36 . 1 . 1 4 4 PRO HB3 H 1 2.5230 0.02 . 1 . . . . . 4 PRO HB2 . 52170 1 37 . 1 . 1 4 4 PRO HG2 H 1 2.2800 0.02 . 2 . . . . . 4 PRO HG1 . 52170 1 38 . 1 . 1 4 4 PRO HG3 H 1 2.0410 0.02 . 2 . . . . . 4 PRO HG2 . 52170 1 39 . 1 . 1 4 4 PRO HD2 H 1 4.0100 0.02 . 2 . . . . . 4 PRO HD1 . 52170 1 40 . 1 . 1 4 4 PRO HD3 H 1 3.9330 0.02 . 2 . . . . . 4 PRO HD2 . 52170 1 41 . 1 . 1 4 4 PRO C C 13 175.3970 0.1 . 1 . . . . . 4 PRO C . 52170 1 42 . 1 . 1 4 4 PRO CA C 13 62.8970 0.1 . 1 . . . . . 4 PRO CA . 52170 1 43 . 1 . 1 4 4 PRO CB C 13 32.9540 0.1 . 1 . . . . . 4 PRO CB . 52170 1 44 . 1 . 1 4 4 PRO CG C 13 27.7100 0.1 . 1 . . . . . 4 PRO CG . 52170 1 45 . 1 . 1 4 4 PRO CD C 13 51.1900 0.1 . 1 . . . . . 4 PRO CD . 52170 1 46 . 1 . 1 5 5 VAL H H 1 7.6900 0.02 . 1 . . . . . 5 VAL HN . 52170 1 47 . 1 . 1 5 5 VAL HA H 1 4.6750 0.02 . 1 . . . . . 5 VAL HA . 52170 1 48 . 1 . 1 5 5 VAL HB H 1 1.9880 0.02 . 1 . . . . . 5 VAL HB . 52170 1 49 . 1 . 1 5 5 VAL HG11 H 1 0.9010 0.02 . 2 . . . . . 5 VAL HG11 . 52170 1 50 . 1 . 1 5 5 VAL HG12 H 1 0.9010 0.02 . 2 . . . . . 5 VAL HG11 . 52170 1 51 . 1 . 1 5 5 VAL HG13 H 1 0.9010 0.02 . 2 . . . . . 5 VAL HG11 . 52170 1 52 . 1 . 1 5 5 VAL HG21 H 1 1.0650 0.02 . 2 . . . . . 5 VAL HG21 . 52170 1 53 . 1 . 1 5 5 VAL HG22 H 1 1.0650 0.02 . 2 . . . . . 5 VAL HG21 . 52170 1 54 . 1 . 1 5 5 VAL HG23 H 1 1.0650 0.02 . 2 . . . . . 5 VAL HG21 . 52170 1 55 . 1 . 1 5 5 VAL C C 13 177.7860 0.1 . 1 . . . . . 5 VAL C . 52170 1 56 . 1 . 1 5 5 VAL CA C 13 61.1010 0.1 . 1 . . . . . 5 VAL CA . 52170 1 57 . 1 . 1 5 5 VAL CB C 13 33.4010 0.1 . 1 . . . . . 5 VAL CB . 52170 1 58 . 1 . 1 5 5 VAL CG1 C 13 23.2890 0.1 . 2 . . . . . 5 VAL CG1 . 52170 1 59 . 1 . 1 5 5 VAL CG2 C 13 22.2750 0.1 . 2 . . . . . 5 VAL CG2 . 52170 1 60 . 1 . 1 5 5 VAL N N 15 119.8560 0.2 . 1 . . . . . 5 VAL N . 52170 1 61 . 1 . 1 6 6 THR H H 1 9.3450 0.02 . 1 . . . . . 6 THR HN . 52170 1 62 . 1 . 1 6 6 THR HA H 1 4.3410 0.02 . 1 . . . . . 6 THR HA . 52170 1 63 . 1 . 1 6 6 THR HB H 1 4.2230 0.02 . 1 . . . . . 6 THR HB . 52170 1 64 . 1 . 1 6 6 THR HG21 H 1 1.2080 0.02 . 1 . . . . . 6 THR HG21 . 52170 1 65 . 1 . 1 6 6 THR HG22 H 1 1.2080 0.02 . 1 . . . . . 6 THR HG21 . 52170 1 66 . 1 . 1 6 6 THR HG23 H 1 1.2080 0.02 . 1 . . . . . 6 THR HG21 . 52170 1 67 . 1 . 1 6 6 THR C C 13 174.9230 0.1 . 1 . . . . . 6 THR C . 52170 1 68 . 1 . 1 6 6 THR CA C 13 62.8850 0.1 . 1 . . . . . 6 THR CA . 52170 1 69 . 1 . 1 6 6 THR CB C 13 68.7580 0.1 . 1 . . . . . 6 THR CB . 52170 1 70 . 1 . 1 6 6 THR CG2 C 13 22.3330 0.1 . 1 . . . . . 6 THR CG2 . 52170 1 71 . 1 . 1 6 6 THR N N 15 120.6470 0.2 . 1 . . . . . 6 THR N . 52170 1 72 . 1 . 1 7 7 LYS H H 1 7.3480 0.02 . 1 . . . . . 7 LYS HN . 52170 1 73 . 1 . 1 7 7 LYS HA H 1 4.5270 0.02 . 1 . . . . . 7 LYS HA . 52170 1 74 . 1 . 1 7 7 LYS HB2 H 1 1.6750 0.02 . 2 . . . . . 7 LYS HB1 . 52170 1 75 . 1 . 1 7 7 LYS HB3 H 1 1.9020 0.02 . 2 . . . . . 7 LYS HB2 . 52170 1 76 . 1 . 1 7 7 LYS HG2 H 1 1.3790 0.02 . 2 . . . . . 7 LYS HG1 . 52170 1 77 . 1 . 1 7 7 LYS HG3 H 1 1.1790 0.02 . 2 . . . . . 7 LYS HG2 . 52170 1 78 . 1 . 1 7 7 LYS HD2 H 1 1.3870 0.02 . 2 . . . . . 7 LYS HD1 . 52170 1 79 . 1 . 1 7 7 LYS HD3 H 1 1.3670 0.02 . 2 . . . . . 7 LYS HD2 . 52170 1 80 . 1 . 1 7 7 LYS HE2 H 1 2.5150 0.02 . 2 . . . . . 7 LYS HE1 . 52170 1 81 . 1 . 1 7 7 LYS HE3 H 1 2.4690 0.02 . 2 . . . . . 7 LYS HE2 . 52170 1 82 . 1 . 1 7 7 LYS C C 13 172.3440 0.1 . 1 . . . . . 7 LYS C . 52170 1 83 . 1 . 1 7 7 LYS CA C 13 56.5440 0.1 . 1 . . . . . 7 LYS CA . 52170 1 84 . 1 . 1 7 7 LYS CB C 13 34.9210 0.1 . 1 . . . . . 7 LYS CB . 52170 1 85 . 1 . 1 7 7 LYS CG C 13 24.5850 0.1 . 1 . . . . . 7 LYS CG . 52170 1 86 . 1 . 1 7 7 LYS CD C 13 29.1340 0.1 . 1 . . . . . 7 LYS CD . 52170 1 87 . 1 . 1 7 7 LYS CE C 13 41.5250 0.1 . 1 . . . . . 7 LYS CE . 52170 1 88 . 1 . 1 7 7 LYS N N 15 120.9500 0.2 . 1 . . . . . 7 LYS N . 52170 1 89 . 1 . 1 8 8 LEU H H 1 8.6150 0.02 . 1 . . . . . 8 LEU HN . 52170 1 90 . 1 . 1 8 8 LEU HA H 1 5.4310 0.02 . 1 . . . . . 8 LEU HA . 52170 1 91 . 1 . 1 8 8 LEU HB2 H 1 1.3280 0.02 . 2 . . . . . 8 LEU HB1 . 52170 1 92 . 1 . 1 8 8 LEU HB3 H 1 1.9470 0.02 . 2 . . . . . 8 LEU HB2 . 52170 1 93 . 1 . 1 8 8 LEU HG H 1 1.5240 0.02 . 1 . . . . . 8 LEU HG . 52170 1 94 . 1 . 1 8 8 LEU HD11 H 1 1.1240 0.02 . 2 . . . . . 8 LEU HD11 . 52170 1 95 . 1 . 1 8 8 LEU HD12 H 1 1.1240 0.02 . 2 . . . . . 8 LEU HD11 . 52170 1 96 . 1 . 1 8 8 LEU HD13 H 1 1.1240 0.02 . 2 . . . . . 8 LEU HD11 . 52170 1 97 . 1 . 1 8 8 LEU HD21 H 1 1.0240 0.02 . 2 . . . . . 8 LEU HD21 . 52170 1 98 . 1 . 1 8 8 LEU HD22 H 1 1.0240 0.02 . 2 . . . . . 8 LEU HD21 . 52170 1 99 . 1 . 1 8 8 LEU HD23 H 1 1.0240 0.02 . 2 . . . . . 8 LEU HD21 . 52170 1 100 . 1 . 1 8 8 LEU C C 13 174.8980 0.1 . 1 . . . . . 8 LEU C . 52170 1 101 . 1 . 1 8 8 LEU CA C 13 53.9590 0.1 . 1 . . . . . 8 LEU CA . 52170 1 102 . 1 . 1 8 8 LEU CB C 13 45.5120 0.1 . 1 . . . . . 8 LEU CB . 52170 1 103 . 1 . 1 8 8 LEU CG C 13 27.3500 0.1 . 1 . . . . . 8 LEU CG . 52170 1 104 . 1 . 1 8 8 LEU CD1 C 13 26.6410 0.1 . 2 . . . . . 8 LEU CD1 . 52170 1 105 . 1 . 1 8 8 LEU CD2 C 13 24.9930 0.1 . 2 . . . . . 8 LEU CD2 . 52170 1 106 . 1 . 1 8 8 LEU N N 15 127.8090 0.2 . 1 . . . . . 8 LEU N . 52170 1 107 . 1 . 1 9 9 VAL H H 1 8.7940 0.02 . 1 . . . . . 9 VAL HN . 52170 1 108 . 1 . 1 9 9 VAL HA H 1 5.2060 0.02 . 1 . . . . . 9 VAL HA . 52170 1 109 . 1 . 1 9 9 VAL HB H 1 1.9460 0.02 . 1 . . . . . 9 VAL HB . 52170 1 110 . 1 . 1 9 9 VAL HG11 H 1 0.7950 0.02 . 2 . . . . . 9 VAL HG11 . 52170 1 111 . 1 . 1 9 9 VAL HG12 H 1 0.7950 0.02 . 2 . . . . . 9 VAL HG11 . 52170 1 112 . 1 . 1 9 9 VAL HG13 H 1 0.7950 0.02 . 2 . . . . . 9 VAL HG11 . 52170 1 113 . 1 . 1 9 9 VAL HG21 H 1 0.9410 0.02 . 2 . . . . . 9 VAL HG21 . 52170 1 114 . 1 . 1 9 9 VAL HG22 H 1 0.9410 0.02 . 2 . . . . . 9 VAL HG21 . 52170 1 115 . 1 . 1 9 9 VAL HG23 H 1 0.9410 0.02 . 2 . . . . . 9 VAL HG21 . 52170 1 116 . 1 . 1 9 9 VAL C C 13 174.8510 0.1 . 1 . . . . . 9 VAL C . 52170 1 117 . 1 . 1 9 9 VAL CA C 13 58.5300 0.1 . 1 . . . . . 9 VAL CA . 52170 1 118 . 1 . 1 9 9 VAL CB C 13 35.5800 0.1 . 1 . . . . . 9 VAL CB . 52170 1 119 . 1 . 1 9 9 VAL CG1 C 13 21.5040 0.1 . 2 . . . . . 9 VAL CG1 . 52170 1 120 . 1 . 1 9 9 VAL CG2 C 13 19.0100 0.1 . 2 . . . . . 9 VAL CG2 . 52170 1 121 . 1 . 1 9 9 VAL N N 15 118.7550 0.2 . 1 . . . . . 9 VAL N . 52170 1 122 . 1 . 1 10 10 CYS H H 1 8.7190 0.02 . 1 . . . . . 10 CYS HN . 52170 1 123 . 1 . 1 10 10 CYS HA H 1 5.1650 0.02 . 1 . . . . . 10 CYS HA . 52170 1 124 . 1 . 1 10 10 CYS HB2 H 1 2.4240 0.02 . 2 . . . . . 10 CYS HB1 . 52170 1 125 . 1 . 1 10 10 CYS HB3 H 1 2.6890 0.02 . 2 . . . . . 10 CYS HB2 . 52170 1 126 . 1 . 1 10 10 CYS C C 13 171.7380 0.1 . 1 . . . . . 10 CYS C . 52170 1 127 . 1 . 1 10 10 CYS CA C 13 56.5010 0.1 . 1 . . . . . 10 CYS CA . 52170 1 128 . 1 . 1 10 10 CYS CB C 13 50.8710 0.1 . 1 . . . . . 10 CYS CB . 52170 1 129 . 1 . 1 10 10 CYS N N 15 115.6470 0.2 . 1 . . . . . 10 CYS N . 52170 1 130 . 1 . 1 11 11 ASP H H 1 7.9630 0.02 . 1 . . . . . 11 ASP HN . 52170 1 131 . 1 . 1 11 11 ASP HA H 1 4.8770 0.02 . 1 . . . . . 11 ASP HA . 52170 1 132 . 1 . 1 11 11 ASP HB2 H 1 1.8380 0.02 . 2 . . . . . 11 ASP HB1 . 52170 1 133 . 1 . 1 11 11 ASP HB3 H 1 3.2520 0.02 . 2 . . . . . 11 ASP HB2 . 52170 1 134 . 1 . 1 11 11 ASP C C 13 176.6340 0.1 . 1 . . . . . 11 ASP C . 52170 1 135 . 1 . 1 11 11 ASP CA C 13 52.4040 0.1 . 1 . . . . . 11 ASP CA . 52170 1 136 . 1 . 1 11 11 ASP CB C 13 44.4570 0.1 . 1 . . . . . 11 ASP CB . 52170 1 137 . 1 . 1 11 11 ASP N N 15 121.0480 0.2 . 1 . . . . . 11 ASP N . 52170 1 138 . 1 . 1 12 12 GLY H H 1 8.9640 0.02 . 1 . . . . . 12 GLY HN . 52170 1 139 . 1 . 1 12 12 GLY HA2 H 1 3.2720 0.02 . 2 . . . . . 12 GLY HA1 . 52170 1 140 . 1 . 1 12 12 GLY HA3 H 1 3.4660 0.02 . 2 . . . . . 12 GLY HA2 . 52170 1 141 . 1 . 1 12 12 GLY C C 13 172.4980 0.1 . 1 . . . . . 12 GLY C . 52170 1 142 . 1 . 1 12 12 GLY CA C 13 45.4210 0.1 . 1 . . . . . 12 GLY CA . 52170 1 143 . 1 . 1 12 12 GLY N N 15 113.6950 0.2 . 1 . . . . . 12 GLY N . 52170 1 144 . 1 . 1 13 13 ASP H H 1 8.7690 0.02 . 1 . . . . . 13 ASP HN . 52170 1 145 . 1 . 1 13 13 ASP HA H 1 4.6440 0.02 . 1 . . . . . 13 ASP HA . 52170 1 146 . 1 . 1 13 13 ASP HB2 H 1 2.5590 0.02 . 2 . . . . . 13 ASP HB1 . 52170 1 147 . 1 . 1 13 13 ASP HB3 H 1 2.5590 0.02 . 2 . . . . . 13 ASP HB2 . 52170 1 148 . 1 . 1 13 13 ASP C C 13 177.2390 0.1 . 1 . . . . . 13 ASP C . 52170 1 149 . 1 . 1 13 13 ASP CA C 13 55.2940 0.1 . 1 . . . . . 13 ASP CA . 52170 1 150 . 1 . 1 13 13 ASP CB C 13 41.6400 0.1 . 1 . . . . . 13 ASP CB . 52170 1 151 . 1 . 1 13 13 ASP N N 15 117.0320 0.2 . 1 . . . . . 13 ASP N . 52170 1 152 . 1 . 1 14 14 THR H H 1 6.9560 0.02 . 1 . . . . . 14 THR HN . 52170 1 153 . 1 . 1 14 14 THR HA H 1 4.1780 0.02 . 1 . . . . . 14 THR HA . 52170 1 154 . 1 . 1 14 14 THR HB H 1 4.2130 0.02 . 1 . . . . . 14 THR HB . 52170 1 155 . 1 . 1 14 14 THR HG21 H 1 0.9860 0.02 . 1 . . . . . 14 THR HG21 . 52170 1 156 . 1 . 1 14 14 THR HG22 H 1 0.9860 0.02 . 1 . . . . . 14 THR HG21 . 52170 1 157 . 1 . 1 14 14 THR HG23 H 1 0.9860 0.02 . 1 . . . . . 14 THR HG21 . 52170 1 158 . 1 . 1 14 14 THR C C 13 175.1260 0.1 . 1 . . . . . 14 THR C . 52170 1 159 . 1 . 1 14 14 THR CA C 13 60.8450 0.1 . 1 . . . . . 14 THR CA . 52170 1 160 . 1 . 1 14 14 THR CB C 13 69.7380 0.1 . 1 . . . . . 14 THR CB . 52170 1 161 . 1 . 1 14 14 THR CG2 C 13 21.6310 0.1 . 1 . . . . . 14 THR CG2 . 52170 1 162 . 1 . 1 14 14 THR N N 15 106.2820 0.2 . 1 . . . . . 14 THR N . 52170 1 163 . 1 . 1 15 15 TYR H H 1 7.8010 0.02 . 1 . . . . . 15 TYR HN . 52170 1 164 . 1 . 1 15 15 TYR HA H 1 3.8080 0.02 . 1 . . . . . 15 TYR HA . 52170 1 165 . 1 . 1 15 15 TYR HB2 H 1 3.8680 0.02 . 2 . . . . . 15 TYR HB1 . 52170 1 166 . 1 . 1 15 15 TYR HB3 H 1 3.3290 0.02 . 2 . . . . . 15 TYR HB2 . 52170 1 167 . 1 . 1 15 15 TYR HD1 H 1 7.0930 0.02 . 3 . . . . . 15 TYR HD1 . 52170 1 168 . 1 . 1 15 15 TYR HD2 H 1 7.0930 0.02 . 3 . . . . . 15 TYR HD2 . 52170 1 169 . 1 . 1 15 15 TYR HE1 H 1 7.0190 0.02 . 3 . . . . . 15 TYR HE1 . 52170 1 170 . 1 . 1 15 15 TYR HE2 H 1 7.0190 0.02 . 3 . . . . . 15 TYR HE2 . 52170 1 171 . 1 . 1 15 15 TYR C C 13 175.0530 0.1 . 1 . . . . . 15 TYR C . 52170 1 172 . 1 . 1 15 15 TYR CA C 13 59.3050 0.1 . 1 . . . . . 15 TYR CA . 52170 1 173 . 1 . 1 15 15 TYR CB C 13 33.3990 0.1 . 1 . . . . . 15 TYR CB . 52170 1 174 . 1 . 1 15 15 TYR CD1 C 13 132.5350 0.1 . 3 . . . . . 15 TYR CD1 . 52170 1 175 . 1 . 1 15 15 TYR CD2 C 13 132.5350 0.1 . 3 . . . . . 15 TYR CD2 . 52170 1 176 . 1 . 1 15 15 TYR CE1 C 13 118.6940 0.1 . 3 . . . . . 15 TYR CE1 . 52170 1 177 . 1 . 1 15 15 TYR CE2 C 13 118.6940 0.1 . 3 . . . . . 15 TYR CE2 . 52170 1 178 . 1 . 1 15 15 TYR N N 15 116.9340 0.2 . 1 . . . . . 15 TYR N . 52170 1 179 . 1 . 1 16 16 LYS H H 1 7.2350 0.02 . 1 . . . . . 16 LYS HN . 52170 1 180 . 1 . 1 16 16 LYS HA H 1 5.2250 0.02 . 1 . . . . . 16 LYS HA . 52170 1 181 . 1 . 1 16 16 LYS HB2 H 1 1.2250 0.02 . 2 . . . . . 16 LYS HB1 . 52170 1 182 . 1 . 1 16 16 LYS HB3 H 1 1.4190 0.02 . 2 . . . . . 16 LYS HB2 . 52170 1 183 . 1 . 1 16 16 LYS HG2 H 1 1.2110 0.02 . 2 . . . . . 16 LYS HG1 . 52170 1 184 . 1 . 1 16 16 LYS HG3 H 1 1.3590 0.02 . 2 . . . . . 16 LYS HG2 . 52170 1 185 . 1 . 1 16 16 LYS HD2 H 1 1.2070 0.02 . 2 . . . . . 16 LYS HD1 . 52170 1 186 . 1 . 1 16 16 LYS HD3 H 1 1.4930 0.02 . 2 . . . . . 16 LYS HD2 . 52170 1 187 . 1 . 1 16 16 LYS HE2 H 1 2.8790 0.02 . 2 . . . . . 16 LYS HE1 . 52170 1 188 . 1 . 1 16 16 LYS HE3 H 1 2.8790 0.02 . 2 . . . . . 16 LYS HE2 . 52170 1 189 . 1 . 1 16 16 LYS C C 13 178.7960 0.1 . 1 . . . . . 16 LYS C . 52170 1 190 . 1 . 1 16 16 LYS CA C 13 54.3670 0.1 . 1 . . . . . 16 LYS CA . 52170 1 191 . 1 . 1 16 16 LYS CB C 13 36.5940 0.1 . 1 . . . . . 16 LYS CB . 52170 1 192 . 1 . 1 16 16 LYS CG C 13 24.6190 0.1 . 1 . . . . . 16 LYS CG . 52170 1 193 . 1 . 1 16 16 LYS CD C 13 29.1810 0.1 . 1 . . . . . 16 LYS CD . 52170 1 194 . 1 . 1 16 16 LYS CE C 13 42.5850 0.1 . 1 . . . . . 16 LYS CE . 52170 1 195 . 1 . 1 16 16 LYS N N 15 115.4040 0.2 . 1 . . . . . 16 LYS N . 52170 1 196 . 1 . 1 17 17 CYS H H 1 8.1360 0.02 . 1 . . . . . 17 CYS HN . 52170 1 197 . 1 . 1 17 17 CYS HA H 1 4.8370 0.02 . 1 . . . . . 17 CYS HA . 52170 1 198 . 1 . 1 17 17 CYS HB2 H 1 0.7370 0.02 . 2 . . . . . 17 CYS HB1 . 52170 1 199 . 1 . 1 17 17 CYS HB3 H 1 1.9690 0.02 . 2 . . . . . 17 CYS HB2 . 52170 1 200 . 1 . 1 17 17 CYS C C 13 170.9420 0.1 . 1 . . . . . 17 CYS C . 52170 1 201 . 1 . 1 17 17 CYS CA C 13 56.9330 0.1 . 1 . . . . . 17 CYS CA . 52170 1 202 . 1 . 1 17 17 CYS CB C 13 44.8520 0.1 . 1 . . . . . 17 CYS CB . 52170 1 203 . 1 . 1 17 17 CYS N N 15 120.6500 0.2 . 1 . . . . . 17 CYS N . 52170 1 204 . 1 . 1 18 18 THR H H 1 9.0180 0.02 . 1 . . . . . 18 THR HN . 52170 1 205 . 1 . 1 18 18 THR HA H 1 4.4390 0.02 . 1 . . . . . 18 THR HA . 52170 1 206 . 1 . 1 18 18 THR HB H 1 3.5830 0.02 . 1 . . . . . 18 THR HB . 52170 1 207 . 1 . 1 18 18 THR HG21 H 1 0.5530 0.02 . 1 . . . . . 18 THR HG21 . 52170 1 208 . 1 . 1 18 18 THR HG22 H 1 0.5530 0.02 . 1 . . . . . 18 THR HG21 . 52170 1 209 . 1 . 1 18 18 THR HG23 H 1 0.5530 0.02 . 1 . . . . . 18 THR HG21 . 52170 1 210 . 1 . 1 18 18 THR C C 13 171.1680 0.1 . 1 . . . . . 18 THR C . 52170 1 211 . 1 . 1 18 18 THR CA C 13 62.1090 0.1 . 1 . . . . . 18 THR CA . 52170 1 212 . 1 . 1 18 18 THR CB C 13 70.8220 0.1 . 1 . . . . . 18 THR CB . 52170 1 213 . 1 . 1 18 18 THR CG2 C 13 20.9220 0.1 . 1 . . . . . 18 THR CG2 . 52170 1 214 . 1 . 1 18 18 THR N N 15 116.7180 0.2 . 1 . . . . . 18 THR N . 52170 1 215 . 1 . 1 19 19 ALA H H 1 9.6670 0.02 . 1 . . . . . 19 ALA HN . 52170 1 216 . 1 . 1 19 19 ALA HA H 1 5.2710 0.02 . 1 . . . . . 19 ALA HA . 52170 1 217 . 1 . 1 19 19 ALA HB1 H 1 1.6470 0.02 . 1 . . . . . 19 ALA HB1 . 52170 1 218 . 1 . 1 19 19 ALA HB2 H 1 1.6470 0.02 . 1 . . . . . 19 ALA HB1 . 52170 1 219 . 1 . 1 19 19 ALA HB3 H 1 1.6470 0.02 . 1 . . . . . 19 ALA HB1 . 52170 1 220 . 1 . 1 19 19 ALA C C 13 175.9210 0.1 . 1 . . . . . 19 ALA C . 52170 1 221 . 1 . 1 19 19 ALA CA C 13 49.1890 0.1 . 1 . . . . . 19 ALA CA . 52170 1 222 . 1 . 1 19 19 ALA CB C 13 21.4640 0.1 . 1 . . . . . 19 ALA CB . 52170 1 223 . 1 . 1 19 19 ALA N N 15 129.5720 0.2 . 1 . . . . . 19 ALA N . 52170 1 224 . 1 . 1 20 20 TYR H H 1 9.0100 0.02 . 1 . . . . . 20 TYR HN . 52170 1 225 . 1 . 1 20 20 TYR HA H 1 4.4960 0.02 . 1 . . . . . 20 TYR HA . 52170 1 226 . 1 . 1 20 20 TYR HB2 H 1 2.9870 0.02 . 2 . . . . . 20 TYR HB1 . 52170 1 227 . 1 . 1 20 20 TYR HB3 H 1 3.1170 0.02 . 2 . . . . . 20 TYR HB2 . 52170 1 228 . 1 . 1 20 20 TYR HD1 H 1 7.1970 0.02 . 3 . . . . . 20 TYR HD1 . 52170 1 229 . 1 . 1 20 20 TYR HD2 H 1 7.1970 0.02 . 3 . . . . . 20 TYR HD2 . 52170 1 230 . 1 . 1 20 20 TYR HE1 H 1 6.5800 0.02 . 3 . . . . . 20 TYR HE1 . 52170 1 231 . 1 . 1 20 20 TYR HE2 H 1 6.5800 0.02 . 3 . . . . . 20 TYR HE2 . 52170 1 232 . 1 . 1 20 20 TYR C C 13 176.0270 0.1 . 1 . . . . . 20 TYR C . 52170 1 233 . 1 . 1 20 20 TYR CA C 13 58.6780 0.1 . 1 . . . . . 20 TYR CA . 52170 1 234 . 1 . 1 20 20 TYR CB C 13 37.8580 0.1 . 1 . . . . . 20 TYR CB . 52170 1 235 . 1 . 1 20 20 TYR CD1 C 13 133.4950 0.1 . 3 . . . . . 20 TYR CD1 . 52170 1 236 . 1 . 1 20 20 TYR CD2 C 13 133.4950 0.1 . 3 . . . . . 20 TYR CD2 . 52170 1 237 . 1 . 1 20 20 TYR CE1 C 13 117.5760 0.1 . 3 . . . . . 20 TYR CE1 . 52170 1 238 . 1 . 1 20 20 TYR CE2 C 13 117.5760 0.1 . 3 . . . . . 20 TYR CE2 . 52170 1 239 . 1 . 1 20 20 TYR N N 15 124.0910 0.2 . 1 . . . . . 20 TYR N . 52170 1 240 . 1 . 1 21 21 LEU H H 1 8.1650 0.02 . 1 . . . . . 21 LEU HN . 52170 1 241 . 1 . 1 21 21 LEU HA H 1 4.9020 0.02 . 1 . . . . . 21 LEU HA . 52170 1 242 . 1 . 1 21 21 LEU HB2 H 1 1.2400 0.02 . 2 . . . . . 21 LEU HB1 . 52170 1 243 . 1 . 1 21 21 LEU HB3 H 1 1.8590 0.02 . 2 . . . . . 21 LEU HB2 . 52170 1 244 . 1 . 1 21 21 LEU HG H 1 1.7580 0.02 . 1 . . . . . 21 LEU HG . 52170 1 245 . 1 . 1 21 21 LEU HD11 H 1 0.5830 0.02 . 2 . . . . . 21 LEU HD11 . 52170 1 246 . 1 . 1 21 21 LEU HD12 H 1 0.5830 0.02 . 2 . . . . . 21 LEU HD11 . 52170 1 247 . 1 . 1 21 21 LEU HD13 H 1 0.5830 0.02 . 2 . . . . . 21 LEU HD11 . 52170 1 248 . 1 . 1 21 21 LEU HD21 H 1 0.6050 0.02 . 2 . . . . . 21 LEU HD21 . 52170 1 249 . 1 . 1 21 21 LEU HD22 H 1 0.6050 0.02 . 2 . . . . . 21 LEU HD21 . 52170 1 250 . 1 . 1 21 21 LEU HD23 H 1 0.6050 0.02 . 2 . . . . . 21 LEU HD21 . 52170 1 251 . 1 . 1 21 21 LEU C C 13 178.2970 0.1 . 1 . . . . . 21 LEU C . 52170 1 252 . 1 . 1 21 21 LEU CA C 13 54.2670 0.1 . 1 . . . . . 21 LEU CA . 52170 1 253 . 1 . 1 21 21 LEU CB C 13 42.0850 0.1 . 1 . . . . . 21 LEU CB . 52170 1 254 . 1 . 1 21 21 LEU CG C 13 27.2710 0.1 . 1 . . . . . 21 LEU CG . 52170 1 255 . 1 . 1 21 21 LEU CD1 C 13 24.3420 0.1 . 2 . . . . . 21 LEU CD1 . 52170 1 256 . 1 . 1 21 21 LEU CD2 C 13 23.6930 0.1 . 2 . . . . . 21 LEU CD2 . 52170 1 257 . 1 . 1 21 21 LEU N N 15 121.6160 0.2 . 1 . . . . . 21 LEU N . 52170 1 258 . 1 . 1 22 22 ASP H H 1 8.8530 0.02 . 1 . . . . . 22 ASP HN . 52170 1 259 . 1 . 1 22 22 ASP HA H 1 4.9170 0.02 . 1 . . . . . 22 ASP HA . 52170 1 260 . 1 . 1 22 22 ASP HB2 H 1 2.3320 0.02 . 2 . . . . . 22 ASP HB1 . 52170 1 261 . 1 . 1 22 22 ASP HB3 H 1 2.9700 0.02 . 2 . . . . . 22 ASP HB2 . 52170 1 262 . 1 . 1 22 22 ASP C C 13 174.0310 0.1 . 1 . . . . . 22 ASP C . 52170 1 263 . 1 . 1 22 22 ASP CA C 13 52.4630 0.1 . 1 . . . . . 22 ASP CA . 52170 1 264 . 1 . 1 22 22 ASP CB C 13 39.3800 0.1 . 1 . . . . . 22 ASP CB . 52170 1 265 . 1 . 1 22 22 ASP N N 15 124.6130 0.2 . 1 . . . . . 22 ASP N . 52170 1 266 . 1 . 1 23 23 PHE H H 1 7.4570 0.02 . 1 . . . . . 23 PHE HN . 52170 1 267 . 1 . 1 23 23 PHE HA H 1 4.6130 0.02 . 1 . . . . . 23 PHE HA . 52170 1 268 . 1 . 1 23 23 PHE HB2 H 1 2.3770 0.02 . 2 . . . . . 23 PHE HB1 . 52170 1 269 . 1 . 1 23 23 PHE HB3 H 1 3.3710 0.02 . 2 . . . . . 23 PHE HB2 . 52170 1 270 . 1 . 1 23 23 PHE HD1 H 1 6.6660 0.02 . 3 . . . . . 23 PHE HD1 . 52170 1 271 . 1 . 1 23 23 PHE HD2 H 1 6.6660 0.02 . 3 . . . . . 23 PHE HD2 . 52170 1 272 . 1 . 1 23 23 PHE HE1 H 1 6.6290 0.02 . 3 . . . . . 23 PHE HE1 . 52170 1 273 . 1 . 1 23 23 PHE HE2 H 1 6.6290 0.02 . 3 . . . . . 23 PHE HE2 . 52170 1 274 . 1 . 1 23 23 PHE HZ H 1 6.8270 0.02 . 1 . . . . . 23 PHE HZ . 52170 1 275 . 1 . 1 23 23 PHE C C 13 175.7070 0.1 . 1 . . . . . 23 PHE C . 52170 1 276 . 1 . 1 23 23 PHE CA C 13 57.9520 0.1 . 1 . . . . . 23 PHE CA . 52170 1 277 . 1 . 1 23 23 PHE CB C 13 41.9020 0.1 . 1 . . . . . 23 PHE CB . 52170 1 278 . 1 . 1 23 23 PHE CD1 C 13 131.2250 0.1 . 3 . . . . . 23 PHE CD1 . 52170 1 279 . 1 . 1 23 23 PHE CD2 C 13 131.2250 0.1 . 3 . . . . . 23 PHE CD2 . 52170 1 280 . 1 . 1 23 23 PHE CE1 C 13 131.0560 0.1 . 3 . . . . . 23 PHE CE1 . 52170 1 281 . 1 . 1 23 23 PHE CE2 C 13 131.0560 0.1 . 3 . . . . . 23 PHE CE2 . 52170 1 282 . 1 . 1 23 23 PHE CZ C 13 129.8800 0.1 . 1 . . . . . 23 PHE CZ . 52170 1 283 . 1 . 1 23 23 PHE N N 15 120.9130 0.2 . 1 . . . . . 23 PHE N . 52170 1 284 . 1 . 1 24 24 GLY H H 1 8.5920 0.02 . 1 . . . . . 24 GLY HN . 52170 1 285 . 1 . 1 24 24 GLY HA2 H 1 3.3820 0.02 . 2 . . . . . 24 GLY HA1 . 52170 1 286 . 1 . 1 24 24 GLY HA3 H 1 3.4410 0.02 . 2 . . . . . 24 GLY HA2 . 52170 1 287 . 1 . 1 24 24 GLY C C 13 174.3760 0.1 . 1 . . . . . 24 GLY C . 52170 1 288 . 1 . 1 24 24 GLY CA C 13 47.0530 0.1 . 1 . . . . . 24 GLY CA . 52170 1 289 . 1 . 1 24 24 GLY N N 15 117.9630 0.2 . 1 . . . . . 24 GLY N . 52170 1 290 . 1 . 1 25 25 ASP H H 1 8.5450 0.02 . 1 . . . . . 25 ASP HN . 52170 1 291 . 1 . 1 25 25 ASP HA H 1 4.5150 0.02 . 1 . . . . . 25 ASP HA . 52170 1 292 . 1 . 1 25 25 ASP HB2 H 1 2.7710 0.02 . 2 . . . . . 25 ASP HB1 . 52170 1 293 . 1 . 1 25 25 ASP HB3 H 1 3.2410 0.02 . 2 . . . . . 25 ASP HB2 . 52170 1 294 . 1 . 1 25 25 ASP C C 13 177.4420 0.1 . 1 . . . . . 25 ASP C . 52170 1 295 . 1 . 1 25 25 ASP CA C 13 53.6070 0.1 . 1 . . . . . 25 ASP CA . 52170 1 296 . 1 . 1 25 25 ASP CB C 13 39.9280 0.1 . 1 . . . . . 25 ASP CB . 52170 1 297 . 1 . 1 25 25 ASP N N 15 126.6150 0.2 . 1 . . . . . 25 ASP N . 52170 1 298 . 1 . 1 26 26 GLY H H 1 8.5140 0.02 . 1 . . . . . 26 GLY HN . 52170 1 299 . 1 . 1 26 26 GLY HA2 H 1 4.3810 0.02 . 2 . . . . . 26 GLY HA1 . 52170 1 300 . 1 . 1 26 26 GLY HA3 H 1 4.2840 0.02 . 2 . . . . . 26 GLY HA2 . 52170 1 301 . 1 . 1 26 26 GLY C C 13 176.6930 0.1 . 1 . . . . . 26 GLY C . 52170 1 302 . 1 . 1 26 26 GLY CA C 13 46.6700 0.1 . 1 . . . . . 26 GLY CA . 52170 1 303 . 1 . 1 26 26 GLY N N 15 107.1850 0.2 . 1 . . . . . 26 GLY N . 52170 1 304 . 1 . 1 27 27 ARG H H 1 8.3130 0.02 . 1 . . . . . 27 ARG HN . 52170 1 305 . 1 . 1 27 27 ARG HA H 1 4.5280 0.02 . 1 . . . . . 27 ARG HA . 52170 1 306 . 1 . 1 27 27 ARG HB2 H 1 1.3510 0.02 . 2 . . . . . 27 ARG HB1 . 52170 1 307 . 1 . 1 27 27 ARG HB3 H 1 1.8670 0.02 . 2 . . . . . 27 ARG HB2 . 52170 1 308 . 1 . 1 27 27 ARG HG2 H 1 1.3100 0.02 . 2 . . . . . 27 ARG HG1 . 52170 1 309 . 1 . 1 27 27 ARG HG3 H 1 1.4130 0.02 . 2 . . . . . 27 ARG HG2 . 52170 1 310 . 1 . 1 27 27 ARG HD2 H 1 3.0310 0.02 . 2 . . . . . 27 ARG HD1 . 52170 1 311 . 1 . 1 27 27 ARG HD3 H 1 3.0310 0.02 . 2 . . . . . 27 ARG HD2 . 52170 1 312 . 1 . 1 27 27 ARG HE H 1 6.8820 0.02 . 1 . . . . . 27 ARG HE . 52170 1 313 . 1 . 1 27 27 ARG C C 13 175.9440 0.1 . 1 . . . . . 27 ARG C . 52170 1 314 . 1 . 1 27 27 ARG CA C 13 55.4670 0.1 . 1 . . . . . 27 ARG CA . 52170 1 315 . 1 . 1 27 27 ARG CB C 13 29.0870 0.1 . 1 . . . . . 27 ARG CB . 52170 1 316 . 1 . 1 27 27 ARG CG C 13 27.2100 0.1 . 1 . . . . . 27 ARG CG . 52170 1 317 . 1 . 1 27 27 ARG CD C 13 43.4380 0.1 . 1 . . . . . 27 ARG CD . 52170 1 318 . 1 . 1 27 27 ARG N N 15 119.1120 0.2 . 1 . . . . . 27 ARG N . 52170 1 319 . 1 . 1 27 27 ARG NE N 15 84.8460 0.2 . 1 . . . . . 27 ARG NE . 52170 1 320 . 1 . 1 28 28 TRP H H 1 9.7570 0.02 . 1 . . . . . 28 TRP HN . 52170 1 321 . 1 . 1 28 28 TRP HA H 1 5.0150 0.02 . 1 . . . . . 28 TRP HA . 52170 1 322 . 1 . 1 28 28 TRP HB2 H 1 2.9320 0.02 . 2 . . . . . 28 TRP HB1 . 52170 1 323 . 1 . 1 28 28 TRP HB3 H 1 3.7110 0.02 . 2 . . . . . 28 TRP HB2 . 52170 1 324 . 1 . 1 28 28 TRP HD1 H 1 7.4160 0.02 . 1 . . . . . 28 TRP HD1 . 52170 1 325 . 1 . 1 28 28 TRP HE1 H 1 10.8100 0.02 . 1 . . . . . 28 TRP HE1 . 52170 1 326 . 1 . 1 28 28 TRP HE3 H 1 7.2850 0.02 . 1 . . . . . 28 TRP HE3 . 52170 1 327 . 1 . 1 28 28 TRP HZ2 H 1 7.4500 0.02 . 1 . . . . . 28 TRP HZ2 . 52170 1 328 . 1 . 1 28 28 TRP HZ3 H 1 7.1790 0.02 . 1 . . . . . 28 TRP HZ3 . 52170 1 329 . 1 . 1 28 28 TRP HH2 H 1 7.3140 0.02 . 1 . . . . . 28 TRP HH2 . 52170 1 330 . 1 . 1 28 28 TRP C C 13 176.0160 0.1 . 1 . . . . . 28 TRP C . 52170 1 331 . 1 . 1 28 28 TRP CA C 13 57.5250 0.1 . 1 . . . . . 28 TRP CA . 52170 1 332 . 1 . 1 28 28 TRP CB C 13 29.0270 0.1 . 1 . . . . . 28 TRP CB . 52170 1 333 . 1 . 1 28 28 TRP CD1 C 13 127.4300 0.1 . 1 . . . . . 28 TRP CD1 . 52170 1 334 . 1 . 1 28 28 TRP CE3 C 13 119.3520 0.1 . 1 . . . . . 28 TRP CE3 . 52170 1 335 . 1 . 1 28 28 TRP CZ2 C 13 114.7890 0.1 . 1 . . . . . 28 TRP CZ2 . 52170 1 336 . 1 . 1 28 28 TRP CZ3 C 13 121.9690 0.1 . 1 . . . . . 28 TRP CZ3 . 52170 1 337 . 1 . 1 28 28 TRP CH2 C 13 124.8860 0.1 . 1 . . . . . 28 TRP CH2 . 52170 1 338 . 1 . 1 28 28 TRP N N 15 123.7800 0.2 . 1 . . . . . 28 TRP N . 52170 1 339 . 1 . 1 28 28 TRP NE1 N 15 131.2130 0.2 . 1 . . . . . 28 TRP NE1 . 52170 1 340 . 1 . 1 29 29 VAL H H 1 8.7960 0.02 . 1 . . . . . 29 VAL HN . 52170 1 341 . 1 . 1 29 29 VAL HA H 1 5.2070 0.02 . 1 . . . . . 29 VAL HA . 52170 1 342 . 1 . 1 29 29 VAL HB H 1 1.4040 0.02 . 1 . . . . . 29 VAL HB . 52170 1 343 . 1 . 1 29 29 VAL HG11 H 1 -0.2260 0.02 . 2 . . . . . 29 VAL HG11 . 52170 1 344 . 1 . 1 29 29 VAL HG12 H 1 -0.2260 0.02 . 2 . . . . . 29 VAL HG11 . 52170 1 345 . 1 . 1 29 29 VAL HG13 H 1 -0.2260 0.02 . 2 . . . . . 29 VAL HG11 . 52170 1 346 . 1 . 1 29 29 VAL HG21 H 1 0.0610 0.02 . 2 . . . . . 29 VAL HG21 . 52170 1 347 . 1 . 1 29 29 VAL HG22 H 1 0.0610 0.02 . 2 . . . . . 29 VAL HG21 . 52170 1 348 . 1 . 1 29 29 VAL HG23 H 1 0.0610 0.02 . 2 . . . . . 29 VAL HG21 . 52170 1 349 . 1 . 1 29 29 VAL C C 13 173.4020 0.1 . 1 . . . . . 29 VAL C . 52170 1 350 . 1 . 1 29 29 VAL CA C 13 57.8090 0.1 . 1 . . . . . 29 VAL CA . 52170 1 351 . 1 . 1 29 29 VAL CB C 13 35.1150 0.1 . 1 . . . . . 29 VAL CB . 52170 1 352 . 1 . 1 29 29 VAL CG1 C 13 17.7140 0.1 . 2 . . . . . 29 VAL CG1 . 52170 1 353 . 1 . 1 29 29 VAL CG2 C 13 21.6180 0.1 . 2 . . . . . 29 VAL CG2 . 52170 1 354 . 1 . 1 29 29 VAL N N 15 114.8990 0.2 . 1 . . . . . 29 VAL N . 52170 1 355 . 1 . 1 30 30 ALA H H 1 8.8760 0.02 . 1 . . . . . 30 ALA HN . 52170 1 356 . 1 . 1 30 30 ALA HA H 1 5.4710 0.02 . 1 . . . . . 30 ALA HA . 52170 1 357 . 1 . 1 30 30 ALA HB1 H 1 1.5250 0.02 . 1 . . . . . 30 ALA HB1 . 52170 1 358 . 1 . 1 30 30 ALA HB2 H 1 1.5250 0.02 . 1 . . . . . 30 ALA HB1 . 52170 1 359 . 1 . 1 30 30 ALA HB3 H 1 1.5250 0.02 . 1 . . . . . 30 ALA HB1 . 52170 1 360 . 1 . 1 30 30 ALA C C 13 176.2890 0.1 . 1 . . . . . 30 ALA C . 52170 1 361 . 1 . 1 30 30 ALA CA C 13 49.6980 0.1 . 1 . . . . . 30 ALA CA . 52170 1 362 . 1 . 1 30 30 ALA CB C 13 22.4360 0.1 . 1 . . . . . 30 ALA CB . 52170 1 363 . 1 . 1 30 30 ALA N N 15 121.3160 0.2 . 1 . . . . . 30 ALA N . 52170 1 364 . 1 . 1 31 31 GLN H H 1 8.9890 0.02 . 1 . . . . . 31 GLN HN . 52170 1 365 . 1 . 1 31 31 GLN HA H 1 5.5750 0.02 . 1 . . . . . 31 GLN HA . 52170 1 366 . 1 . 1 31 31 GLN HB2 H 1 1.7300 0.02 . 2 . . . . . 31 GLN HB1 . 52170 1 367 . 1 . 1 31 31 GLN HB3 H 1 2.0520 0.02 . 2 . . . . . 31 GLN HB2 . 52170 1 368 . 1 . 1 31 31 GLN HG2 H 1 2.3610 0.02 . 2 . . . . . 31 GLN HG1 . 52170 1 369 . 1 . 1 31 31 GLN HG3 H 1 2.3610 0.02 . 2 . . . . . 31 GLN HG2 . 52170 1 370 . 1 . 1 31 31 GLN HE21 H 1 6.9100 0.02 . 2 . . . . . 31 GLN HE21 . 52170 1 371 . 1 . 1 31 31 GLN HE22 H 1 7.5980 0.02 . 2 . . . . . 31 GLN HE22 . 52170 1 372 . 1 . 1 31 31 GLN C C 13 174.7440 0.1 . 1 . . . . . 31 GLN C . 52170 1 373 . 1 . 1 31 31 GLN CA C 13 54.3710 0.1 . 1 . . . . . 31 GLN CA . 52170 1 374 . 1 . 1 31 31 GLN CB C 13 35.6540 0.1 . 1 . . . . . 31 GLN CB . 52170 1 375 . 1 . 1 31 31 GLN CG C 13 35.3670 0.1 . 1 . . . . . 31 GLN CG . 52170 1 376 . 1 . 1 31 31 GLN N N 15 121.2370 0.2 . 1 . . . . . 31 GLN N . 52170 1 377 . 1 . 1 31 31 GLN NE2 N 15 111.7680 0.2 . 1 . . . . . 31 GLN NE2 . 52170 1 378 . 1 . 1 32 32 TRP H H 1 8.1240 0.02 . 1 . . . . . 32 TRP HN . 52170 1 379 . 1 . 1 32 32 TRP HA H 1 5.2780 0.02 . 1 . . . . . 32 TRP HA . 52170 1 380 . 1 . 1 32 32 TRP HB2 H 1 3.3280 0.02 . 2 . . . . . 32 TRP HB1 . 52170 1 381 . 1 . 1 32 32 TRP HB3 H 1 3.6330 0.02 . 2 . . . . . 32 TRP HB2 . 52170 1 382 . 1 . 1 32 32 TRP HD1 H 1 6.2860 0.02 . 1 . . . . . 32 TRP HD1 . 52170 1 383 . 1 . 1 32 32 TRP HE3 H 1 7.3550 0.02 . 1 . . . . . 32 TRP HE3 . 52170 1 384 . 1 . 1 32 32 TRP HZ2 H 1 6.3500 0.02 . 1 . . . . . 32 TRP HZ2 . 52170 1 385 . 1 . 1 32 32 TRP HZ3 H 1 6.8908 0.02 . 1 . . . . . 32 TRP HZ3 . 52170 1 386 . 1 . 1 32 32 TRP HH2 H 1 6.9440 0.02 . 1 . . . . . 32 TRP HH2 . 52170 1 387 . 1 . 1 32 32 TRP C C 13 173.0330 0.1 . 1 . . . . . 32 TRP C . 52170 1 388 . 1 . 1 32 32 TRP CA C 13 56.3800 0.1 . 1 . . . . . 32 TRP CA . 52170 1 389 . 1 . 1 32 32 TRP CB C 13 31.7800 0.1 . 1 . . . . . 32 TRP CB . 52170 1 390 . 1 . 1 32 32 TRP CD1 C 13 128.6840 0.1 . 1 . . . . . 32 TRP CD1 . 52170 1 391 . 1 . 1 32 32 TRP CE3 C 13 121.4850 0.1 . 1 . . . . . 32 TRP CE3 . 52170 1 392 . 1 . 1 32 32 TRP CZ2 C 13 113.5510 0.1 . 1 . . . . . 32 TRP CZ2 . 52170 1 393 . 1 . 1 32 32 TRP CZ3 C 13 123.0290 0.1 . 1 . . . . . 32 TRP CZ3 . 52170 1 394 . 1 . 1 32 32 TRP CH2 C 13 122.9530 0.1 . 1 . . . . . 32 TRP CH2 . 52170 1 395 . 1 . 1 32 32 TRP N N 15 123.0540 0.2 . 1 . . . . . 32 TRP N . 52170 1 396 . 1 . 1 33 33 ASP H H 1 8.6010 0.02 . 1 . . . . . 33 ASP HN . 52170 1 397 . 1 . 1 33 33 ASP HA H 1 5.0670 0.02 . 1 . . . . . 33 ASP HA . 52170 1 398 . 1 . 1 33 33 ASP HB2 H 1 2.6830 0.02 . 2 . . . . . 33 ASP HB1 . 52170 1 399 . 1 . 1 33 33 ASP HB3 H 1 2.9260 0.02 . 2 . . . . . 33 ASP HB2 . 52170 1 400 . 1 . 1 33 33 ASP C C 13 176.3010 0.1 . 1 . . . . . 33 ASP C . 52170 1 401 . 1 . 1 33 33 ASP CA C 13 54.9660 0.1 . 1 . . . . . 33 ASP CA . 52170 1 402 . 1 . 1 33 33 ASP CB C 13 42.2580 0.1 . 1 . . . . . 33 ASP CB . 52170 1 403 . 1 . 1 33 33 ASP N N 15 120.0490 0.2 . 1 . . . . . 33 ASP N . 52170 1 404 . 1 . 1 34 34 THR H H 1 8.2260 0.02 . 1 . . . . . 34 THR HN . 52170 1 405 . 1 . 1 34 34 THR HA H 1 5.1040 0.02 . 1 . . . . . 34 THR HA . 52170 1 406 . 1 . 1 34 34 THR HB H 1 4.0290 0.02 . 1 . . . . . 34 THR HB . 52170 1 407 . 1 . 1 34 34 THR HG21 H 1 0.8960 0.02 . 1 . . . . . 34 THR HG21 . 52170 1 408 . 1 . 1 34 34 THR HG22 H 1 0.8960 0.02 . 1 . . . . . 34 THR HG21 . 52170 1 409 . 1 . 1 34 34 THR HG23 H 1 0.8960 0.02 . 1 . . . . . 34 THR HG21 . 52170 1 410 . 1 . 1 34 34 THR C C 13 172.8790 0.1 . 1 . . . . . 34 THR C . 52170 1 411 . 1 . 1 34 34 THR CA C 13 60.6590 0.1 . 1 . . . . . 34 THR CA . 52170 1 412 . 1 . 1 34 34 THR CB C 13 71.5600 0.1 . 1 . . . . . 34 THR CB . 52170 1 413 . 1 . 1 34 34 THR CG2 C 13 23.1740 0.1 . 1 . . . . . 34 THR CG2 . 52170 1 414 . 1 . 1 34 34 THR N N 15 112.3790 0.2 . 1 . . . . . 34 THR N . 52170 1 415 . 1 . 1 35 35 ASN H H 1 8.8240 0.02 . 1 . . . . . 35 ASN HN . 52170 1 416 . 1 . 1 35 35 ASN HA H 1 5.2820 0.02 . 1 . . . . . 35 ASN HA . 52170 1 417 . 1 . 1 35 35 ASN HB2 H 1 2.9410 0.02 . 2 . . . . . 35 ASN HB1 . 52170 1 418 . 1 . 1 35 35 ASN HB3 H 1 2.9410 0.02 . 2 . . . . . 35 ASN HB2 . 52170 1 419 . 1 . 1 35 35 ASN HD21 H 1 7.0010 0.02 . 2 . . . . . 35 ASN HD21 . 52170 1 420 . 1 . 1 35 35 ASN HD22 H 1 7.6210 0.02 . 2 . . . . . 35 ASN HD22 . 52170 1 421 . 1 . 1 35 35 ASN C C 13 175.7540 0.1 . 1 . . . . . 35 ASN C . 52170 1 422 . 1 . 1 35 35 ASN CA C 13 52.7910 0.1 . 1 . . . . . 35 ASN CA . 52170 1 423 . 1 . 1 35 35 ASN CB C 13 40.4190 0.1 . 1 . . . . . 35 ASN CB . 52170 1 424 . 1 . 1 35 35 ASN N N 15 119.4670 0.2 . 1 . . . . . 35 ASN N . 52170 1 425 . 1 . 1 35 35 ASN ND2 N 15 112.5920 0.2 . 1 . . . . . 35 ASN ND2 . 52170 1 426 . 1 . 1 36 36 VAL H H 1 7.8990 0.02 . 1 . . . . . 36 VAL HN . 52170 1 427 . 1 . 1 36 36 VAL HA H 1 5.4820 0.02 . 1 . . . . . 36 VAL HA . 52170 1 428 . 1 . 1 36 36 VAL HB H 1 1.7710 0.02 . 1 . . . . . 36 VAL HB . 52170 1 429 . 1 . 1 36 36 VAL HG11 H 1 0.7430 0.02 . 2 . . . . . 36 VAL HG11 . 52170 1 430 . 1 . 1 36 36 VAL HG12 H 1 0.7430 0.02 . 2 . . . . . 36 VAL HG11 . 52170 1 431 . 1 . 1 36 36 VAL HG13 H 1 0.7430 0.02 . 2 . . . . . 36 VAL HG11 . 52170 1 432 . 1 . 1 36 36 VAL HG21 H 1 0.9140 0.02 . 2 . . . . . 36 VAL HG21 . 52170 1 433 . 1 . 1 36 36 VAL HG22 H 1 0.9140 0.02 . 2 . . . . . 36 VAL HG21 . 52170 1 434 . 1 . 1 36 36 VAL HG23 H 1 0.9140 0.02 . 2 . . . . . 36 VAL HG21 . 52170 1 435 . 1 . 1 36 36 VAL C C 13 175.2910 0.1 . 1 . . . . . 36 VAL C . 52170 1 436 . 1 . 1 36 36 VAL CA C 13 61.3410 0.1 . 1 . . . . . 36 VAL CA . 52170 1 437 . 1 . 1 36 36 VAL CB C 13 33.9290 0.1 . 1 . . . . . 36 VAL CB . 52170 1 438 . 1 . 1 36 36 VAL CG1 C 13 21.6480 0.1 . 2 . . . . . 36 VAL CG1 . 52170 1 439 . 1 . 1 36 36 VAL CG2 C 13 20.8050 0.1 . 2 . . . . . 36 VAL CG2 . 52170 1 440 . 1 . 1 36 36 VAL N N 15 124.6980 0.2 . 1 . . . . . 36 VAL N . 52170 1 441 . 1 . 1 37 37 PHE H H 1 8.8930 0.02 . 1 . . . . . 37 PHE HN . 52170 1 442 . 1 . 1 37 37 PHE HA H 1 5.1280 0.02 . 1 . . . . . 37 PHE HA . 52170 1 443 . 1 . 1 37 37 PHE HB2 H 1 3.0210 0.02 . 2 . . . . . 37 PHE HB1 . 52170 1 444 . 1 . 1 37 37 PHE HB3 H 1 3.3000 0.02 . 2 . . . . . 37 PHE HB2 . 52170 1 445 . 1 . 1 37 37 PHE HD1 H 1 6.7940 0.02 . 3 . . . . . 37 PHE HD1 . 52170 1 446 . 1 . 1 37 37 PHE HD2 H 1 6.7940 0.02 . 3 . . . . . 37 PHE HD2 . 52170 1 447 . 1 . 1 37 37 PHE HE1 H 1 7.0070 0.02 . 3 . . . . . 37 PHE HE1 . 52170 1 448 . 1 . 1 37 37 PHE HE2 H 1 7.0070 0.02 . 3 . . . . . 37 PHE HE2 . 52170 1 449 . 1 . 1 37 37 PHE HZ H 1 6.9270 0.02 . 1 . . . . . 37 PHE HZ . 52170 1 450 . 1 . 1 37 37 PHE C C 13 171.5360 0.1 . 1 . . . . . 37 PHE C . 52170 1 451 . 1 . 1 37 37 PHE CA C 13 56.1520 0.1 . 1 . . . . . 37 PHE CA . 52170 1 452 . 1 . 1 37 37 PHE CB C 13 40.4130 0.1 . 1 . . . . . 37 PHE CB . 52170 1 453 . 1 . 1 37 37 PHE CD1 C 13 132.4000 0.1 . 3 . . . . . 37 PHE CD1 . 52170 1 454 . 1 . 1 37 37 PHE CD2 C 13 132.4000 0.1 . 3 . . . . . 37 PHE CD2 . 52170 1 455 . 1 . 1 37 37 PHE CE1 C 13 130.8520 0.1 . 3 . . . . . 37 PHE CE1 . 52170 1 456 . 1 . 1 37 37 PHE CE2 C 13 130.8520 0.1 . 3 . . . . . 37 PHE CE2 . 52170 1 457 . 1 . 1 37 37 PHE CZ C 13 129.4120 0.1 . 1 . . . . . 37 PHE CZ . 52170 1 458 . 1 . 1 37 37 PHE N N 15 122.5430 0.2 . 1 . . . . . 37 PHE N . 52170 1 459 . 1 . 1 38 38 HIS H H 1 8.5960 0.02 . 1 . . . . . 38 HIS HN . 52170 1 460 . 1 . 1 38 38 HIS HA H 1 4.0530 0.02 . 1 . . . . . 38 HIS HA . 52170 1 461 . 1 . 1 38 38 HIS HB2 H 1 0.6780 0.02 . 2 . . . . . 38 HIS HB1 . 52170 1 462 . 1 . 1 38 38 HIS HB3 H 1 2.4110 0.02 . 2 . . . . . 38 HIS HB2 . 52170 1 463 . 1 . 1 38 38 HIS HD2 H 1 5.5960 0.02 . 1 . . . . . 38 HIS HD2 . 52170 1 464 . 1 . 1 38 38 HIS HE1 H 1 8.2180 0.02 . 1 . . . . . 38 HIS HE1 . 52170 1 465 . 1 . 1 38 38 HIS C C 13 174.9700 0.1 . 1 . . . . . 38 HIS C . 52170 1 466 . 1 . 1 38 38 HIS CA C 13 54.8950 0.1 . 1 . . . . . 38 HIS CA . 52170 1 467 . 1 . 1 38 38 HIS CB C 13 28.4580 0.1 . 1 . . . . . 38 HIS CB . 52170 1 468 . 1 . 1 38 38 HIS CD2 C 13 119.0690 0.1 . 1 . . . . . 38 HIS CD2 . 52170 1 469 . 1 . 1 38 38 HIS CE1 C 13 135.4720 0.1 . 1 . . . . . 38 HIS CE1 . 52170 1 470 . 1 . 1 38 38 HIS N N 15 121.0250 0.2 . 1 . . . . . 38 HIS N . 52170 1 471 . 1 . 1 39 39 THR H H 1 8.0570 0.02 . 1 . . . . . 39 THR HN . 52170 1 472 . 1 . 1 39 39 THR HA H 1 4.3750 0.02 . 1 . . . . . 39 THR HA . 52170 1 473 . 1 . 1 39 39 THR HB H 1 4.1910 0.02 . 1 . . . . . 39 THR HB . 52170 1 474 . 1 . 1 39 39 THR HG21 H 1 1.0750 0.02 . 1 . . . . . 39 THR HG21 . 52170 1 475 . 1 . 1 39 39 THR HG22 H 1 1.0750 0.02 . 1 . . . . . 39 THR HG21 . 52170 1 476 . 1 . 1 39 39 THR HG23 H 1 1.0750 0.02 . 1 . . . . . 39 THR HG21 . 52170 1 477 . 1 . 1 39 39 THR C C 13 173.2950 0.1 . 1 . . . . . 39 THR C . 52170 1 478 . 1 . 1 39 39 THR CA C 13 61.6400 0.1 . 1 . . . . . 39 THR CA . 52170 1 479 . 1 . 1 39 39 THR CB C 13 70.6940 0.1 . 1 . . . . . 39 THR CB . 52170 1 480 . 1 . 1 39 39 THR CG2 C 13 22.0730 0.1 . 1 . . . . . 39 THR CG2 . 52170 1 481 . 1 . 1 39 39 THR N N 15 119.4510 0.2 . 1 . . . . . 39 THR N . 52170 1 482 . 1 . 1 40 40 GLY H H 1 7.7180 0.02 . 1 . . . . . 40 GLY HN . 52170 1 483 . 1 . 1 40 40 GLY HA2 H 1 3.6510 0.02 . 2 . . . . . 40 GLY HA1 . 52170 1 484 . 1 . 1 40 40 GLY HA3 H 1 3.6510 0.02 . 2 . . . . . 40 GLY HA2 . 52170 1 485 . 1 . 1 40 40 GLY C C 13 179.2710 0.1 . 1 . . . . . 40 GLY C . 52170 1 486 . 1 . 1 40 40 GLY CA C 13 46.1490 0.1 . 1 . . . . . 40 GLY CA . 52170 1 487 . 1 . 1 40 40 GLY N N 15 113.7960 0.2 . 1 . . . . . 40 GLY N . 52170 1 stop_ save_