data_31214 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31214 _Entry.Title ; Structure of the human integrin beta2 transmembrane domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-11-14 _Entry.Accession_date 2024-11-14 _Entry.Last_release_date 2025-01-30 _Entry.Original_release_date 2025-01-30 _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 T. Ulmer T. S. . . 31214 2 H. Vu H. N. . . 31214 3 A. Situ A. J. . . 31214 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Integrin . 31214 'cell adhesion' . 31214 receptor . 31214 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31214 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 110 31214 '15N chemical shifts' 39 31214 '1H chemical shifts' 39 31214 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 . . 2025-09-24 . original BMRB . 31214 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9ECL 'BMRB Entry Tracking System' 31214 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31214 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Transmembrane Helix Destabilization Regulates Integrin alphaXbeta2 Signaling ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 T. Ulmer T. S. . . 31214 1 2 H. Vu H. N. . . 31214 1 3 A. Situ A. J. . . 31214 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31214 _Assembly.ID 1 _Assembly.Name 'Integrin beta-2' _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 . . . . . . 31214 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31214 _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 ; GESVAGPNIAAIVGGTVAGI VLIGILLLVIWKALIHLSDL REY ; _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 43 _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 4429.275 _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 '95 subunit beta' common 31214 1 'Cell surface adhesion glycoproteins LFA-1/CR3/p150' common 31214 1 'Complement receptor C3 subunit beta' common 31214 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 1 671 GLY . 31214 1 2 672 GLU . 31214 1 3 673 SER . 31214 1 4 674 VAL . 31214 1 5 675 ALA . 31214 1 6 676 GLY . 31214 1 7 677 PRO . 31214 1 8 678 ASN . 31214 1 9 679 ILE . 31214 1 10 680 ALA . 31214 1 11 681 ALA . 31214 1 12 682 ILE . 31214 1 13 683 VAL . 31214 1 14 684 GLY . 31214 1 15 685 GLY . 31214 1 16 686 THR . 31214 1 17 687 VAL . 31214 1 18 688 ALA . 31214 1 19 689 GLY . 31214 1 20 690 ILE . 31214 1 21 691 VAL . 31214 1 22 692 LEU . 31214 1 23 693 ILE . 31214 1 24 694 GLY . 31214 1 25 695 ILE . 31214 1 26 696 LEU . 31214 1 27 697 LEU . 31214 1 28 698 LEU . 31214 1 29 699 VAL . 31214 1 30 700 ILE . 31214 1 31 701 TRP . 31214 1 32 702 LYS . 31214 1 33 703 ALA . 31214 1 34 704 LEU . 31214 1 35 705 ILE . 31214 1 36 706 HIS . 31214 1 37 707 LEU . 31214 1 38 708 SER . 31214 1 39 709 ASP . 31214 1 40 710 LEU . 31214 1 41 711 ARG . 31214 1 42 712 GLU . 31214 1 43 713 TYR . 31214 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 . GLY 1 1 31214 1 . GLU 2 2 31214 1 . SER 3 3 31214 1 . VAL 4 4 31214 1 . ALA 5 5 31214 1 . GLY 6 6 31214 1 . PRO 7 7 31214 1 . ASN 8 8 31214 1 . ILE 9 9 31214 1 . ALA 10 10 31214 1 . ALA 11 11 31214 1 . ILE 12 12 31214 1 . VAL 13 13 31214 1 . GLY 14 14 31214 1 . GLY 15 15 31214 1 . THR 16 16 31214 1 . VAL 17 17 31214 1 . ALA 18 18 31214 1 . GLY 19 19 31214 1 . ILE 20 20 31214 1 . VAL 21 21 31214 1 . LEU 22 22 31214 1 . ILE 23 23 31214 1 . GLY 24 24 31214 1 . ILE 25 25 31214 1 . LEU 26 26 31214 1 . LEU 27 27 31214 1 . LEU 28 28 31214 1 . VAL 29 29 31214 1 . ILE 30 30 31214 1 . TRP 31 31 31214 1 . LYS 32 32 31214 1 . ALA 33 33 31214 1 . LEU 34 34 31214 1 . ILE 35 35 31214 1 . HIS 36 36 31214 1 . LEU 37 37 31214 1 . SER 38 38 31214 1 . ASP 39 39 31214 1 . LEU 40 40 31214 1 . ARG 41 41 31214 1 . GLU 42 42 31214 1 . TYR 43 43 31214 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 31214 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'ITGB2, CD18, MFI7' . 31214 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 31214 _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 'BL21-Gold(DE3)pLysS AG'" . . 866768 . . . . . . . . . . . . 31214 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31214 _Sample.ID 1 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 1.2 mM [U-100% 13C; U-100% 15N; U-80% 2H] alphaX peptide, 350 mM 1,2-dihexanoyl-sn-glycero-3-phosphoholine, 105 mM 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 25 mM HEPES, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'alphaX peptide' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 1.2 . . mM . . . . 31214 1 2 1,2-dihexanoyl-sn-glycero-3-phosphoholine none . . . . . . 350 . . mM . . . . 31214 1 3 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine none . . . . . . 105 . . mM . . . . 31214 1 4 HEPES none . . . . . . 25 . . mM . . . . 31214 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 31214 _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' 0.025 . M 31214 1 pH 7.4 . pH* 31214 1 pressure 1 . atm 31214 1 temperature 313.2 . K 31214 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31214 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 31214 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31214 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31214 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31214 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31214 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31214 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31214 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31214 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 31214 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 31214 _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 . 700 . . . 31214 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 31214 _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 HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31214 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31214 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31214 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31214 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31214 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 31214 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 na indirect 0.251449530 . . . . . 31214 1 H 1 water protons . . . . ppm 4.628 internal direct 1.0 . . . . . 31214 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 na indirect 0.101329118 . . . . . 31214 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 31214 _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 HNCA' . . . 31214 1 2 '3D HNCACB' . . . 31214 1 3 '3D HNCO' . . . 31214 1 4 '3D HN(CA)CO' . . . 31214 1 5 '2D 1H-15N HSQC' . . . 31214 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 3 3 SER H H 1 8.393 0.020 . 1 . . . . A 673 SER H . 31214 1 2 . 1 . 1 3 3 SER C C 13 174.422 0.3 . 1 . . . . A 673 SER C . 31214 1 3 . 1 . 1 3 3 SER CA C 13 57.778 0.3 . 1 . . . . A 673 SER CA . 31214 1 4 . 1 . 1 3 3 SER CB C 13 63.489 0.3 . 1 . . . . A 673 SER CB . 31214 1 5 . 1 . 1 3 3 SER N N 15 117.633 0.3 . 1 . . . . A 673 SER N . 31214 1 6 . 1 . 1 4 4 VAL H H 1 8.132 0.020 . 1 . . . . A 674 VAL H . 31214 1 7 . 1 . 1 4 4 VAL C C 13 175.513 0.3 . 1 . . . . A 674 VAL C . 31214 1 8 . 1 . 1 4 4 VAL CA C 13 61.536 0.3 . 1 . . . . A 674 VAL CA . 31214 1 9 . 1 . 1 4 4 VAL CB C 13 31.808 0.3 . 1 . . . . A 674 VAL CB . 31214 1 10 . 1 . 1 4 4 VAL N N 15 122.109 0.3 . 1 . . . . A 674 VAL N . 31214 1 11 . 1 . 1 5 5 ALA H H 1 8.241 0.020 . 1 . . . . A 675 ALA H . 31214 1 12 . 1 . 1 5 5 ALA C C 13 177.606 0.3 . 1 . . . . A 675 ALA C . 31214 1 13 . 1 . 1 5 5 ALA CA C 13 51.844 0.3 . 1 . . . . A 675 ALA CA . 31214 1 14 . 1 . 1 5 5 ALA CB C 13 18.746 0.3 . 1 . . . . A 675 ALA CB . 31214 1 15 . 1 . 1 5 5 ALA N N 15 127.397 0.3 . 1 . . . . A 675 ALA N . 31214 1 16 . 1 . 1 6 6 GLY H H 1 8.102 0.020 . 1 . . . . A 676 GLY H . 31214 1 17 . 1 . 1 6 6 GLY C C 13 171.992 0.3 . 1 . . . . A 676 GLY C . 31214 1 18 . 1 . 1 6 6 GLY CA C 13 44.390 0.3 . 1 . . . . A 676 GLY CA . 31214 1 19 . 1 . 1 6 6 GLY N N 15 108.216 0.3 . 1 . . . . A 676 GLY N . 31214 1 20 . 1 . 1 8 8 ASN H H 1 8.463 0.020 . 1 . . . . A 678 ASN H . 31214 1 21 . 1 . 1 8 8 ASN C C 13 175.926 0.3 . 1 . . . . A 678 ASN C . 31214 1 22 . 1 . 1 8 8 ASN CA C 13 52.640 0.3 . 1 . . . . A 678 ASN CA . 31214 1 23 . 1 . 1 8 8 ASN CB C 13 37.540 0.3 . 1 . . . . A 678 ASN CB . 31214 1 24 . 1 . 1 8 8 ASN N N 15 119.329 0.3 . 1 . . . . A 678 ASN N . 31214 1 25 . 1 . 1 9 9 ILE H H 1 8.183 0.020 . 1 . . . . A 679 ILE H . 31214 1 26 . 1 . 1 9 9 ILE C C 13 177.038 0.3 . 1 . . . . A 679 ILE C . 31214 1 27 . 1 . 1 9 9 ILE CA C 13 63.065 0.3 . 1 . . . . A 679 ILE CA . 31214 1 28 . 1 . 1 9 9 ILE CB C 13 36.375 0.3 . 1 . . . . A 679 ILE CB . 31214 1 29 . 1 . 1 9 9 ILE N N 15 122.789 0.3 . 1 . . . . A 679 ILE N . 31214 1 30 . 1 . 1 10 10 ALA H H 1 8.400 0.020 . 1 . . . . A 680 ALA H . 31214 1 31 . 1 . 1 10 10 ALA C C 13 179.468 0.3 . 1 . . . . A 680 ALA C . 31214 1 32 . 1 . 1 10 10 ALA CA C 13 55.105 0.3 . 1 . . . . A 680 ALA CA . 31214 1 33 . 1 . 1 10 10 ALA CB C 13 17.227 0.3 . 1 . . . . A 680 ALA CB . 31214 1 34 . 1 . 1 10 10 ALA N N 15 123.011 0.3 . 1 . . . . A 680 ALA N . 31214 1 35 . 1 . 1 11 11 ALA H H 1 7.711 0.020 . 1 . . . . A 681 ALA H . 31214 1 36 . 1 . 1 11 11 ALA C C 13 179.743 0.3 . 1 . . . . A 681 ALA C . 31214 1 37 . 1 . 1 11 11 ALA CA C 13 54.260 0.3 . 1 . . . . A 681 ALA CA . 31214 1 38 . 1 . 1 11 11 ALA CB C 13 17.531 0.3 . 1 . . . . A 681 ALA CB . 31214 1 39 . 1 . 1 11 11 ALA N N 15 119.462 0.3 . 1 . . . . A 681 ALA N . 31214 1 40 . 1 . 1 12 12 ILE H H 1 7.813 0.020 . 1 . . . . A 682 ILE H . 31214 1 41 . 1 . 1 12 12 ILE C C 13 178.944 0.3 . 1 . . . . A 682 ILE C . 31214 1 42 . 1 . 1 12 12 ILE CA C 13 64.132 0.3 . 1 . . . . A 682 ILE CA . 31214 1 43 . 1 . 1 12 12 ILE CB C 13 37.062 0.3 . 1 . . . . A 682 ILE CB . 31214 1 44 . 1 . 1 12 12 ILE N N 15 118.048 0.3 . 1 . . . . A 682 ILE N . 31214 1 45 . 1 . 1 13 13 VAL H H 1 8.685 0.020 . 1 . . . . A 683 VAL H . 31214 1 46 . 1 . 1 13 13 VAL C C 13 177.573 0.3 . 1 . . . . A 683 VAL C . 31214 1 47 . 1 . 1 13 13 VAL CA C 13 66.439 0.3 . 1 . . . . A 683 VAL CA . 31214 1 48 . 1 . 1 13 13 VAL CB C 13 30.424 0.3 . 1 . . . . A 683 VAL CB . 31214 1 49 . 1 . 1 13 13 VAL N N 15 121.754 0.3 . 1 . . . . A 683 VAL N . 31214 1 50 . 1 . 1 14 14 GLY H H 1 8.661 0.020 . 1 . . . . A 684 GLY H . 31214 1 51 . 1 . 1 14 14 GLY C C 13 175.171 0.3 . 1 . . . . A 684 GLY C . 31214 1 52 . 1 . 1 14 14 GLY CA C 13 47.145 0.3 . 1 . . . . A 684 GLY CA . 31214 1 53 . 1 . 1 14 14 GLY N N 15 107.234 0.3 . 1 . . . . A 684 GLY N . 31214 1 54 . 1 . 1 15 15 GLY H H 1 8.557 0.020 . 1 . . . . A 685 GLY H . 31214 1 55 . 1 . 1 15 15 GLY C C 13 174.687 0.3 . 1 . . . . A 685 GLY C . 31214 1 56 . 1 . 1 15 15 GLY CA C 13 46.814 0.3 . 1 . . . . A 685 GLY CA . 31214 1 57 . 1 . 1 15 15 GLY N N 15 108.243 0.3 . 1 . . . . A 685 GLY N . 31214 1 58 . 1 . 1 16 16 THR H H 1 7.931 0.020 . 1 . . . . A 686 THR H . 31214 1 59 . 1 . 1 16 16 THR CA C 13 67.486 0.3 . 1 . . . . A 686 THR CA . 31214 1 60 . 1 . 1 16 16 THR N N 15 118.795 0.3 . 1 . . . . A 686 THR N . 31214 1 61 . 1 . 1 17 17 VAL H H 1 8.230 0.020 . 1 . . . . A 687 VAL H . 31214 1 62 . 1 . 1 17 17 VAL C C 13 177.083 0.3 . 1 . . . . A 687 VAL C . 31214 1 63 . 1 . 1 17 17 VAL CA C 13 66.771 0.3 . 1 . . . . A 687 VAL CA . 31214 1 64 . 1 . 1 17 17 VAL CB C 13 30.222 0.3 . 1 . . . . A 687 VAL CB . 31214 1 65 . 1 . 1 17 17 VAL N N 15 120.256 0.3 . 1 . . . . A 687 VAL N . 31214 1 66 . 1 . 1 18 18 ALA H H 1 8.269 0.020 . 1 . . . . A 688 ALA H . 31214 1 67 . 1 . 1 18 18 ALA C C 13 178.867 0.3 . 1 . . . . A 688 ALA C . 31214 1 68 . 1 . 1 18 18 ALA CA C 13 55.055 0.3 . 1 . . . . A 688 ALA CA . 31214 1 69 . 1 . 1 18 18 ALA CB C 13 17.205 0.3 . 1 . . . . A 688 ALA CB . 31214 1 70 . 1 . 1 18 18 ALA N N 15 120.137 0.3 . 1 . . . . A 688 ALA N . 31214 1 71 . 1 . 1 19 19 GLY H H 1 8.350 0.020 . 1 . . . . A 689 GLY H . 31214 1 72 . 1 . 1 19 19 GLY C C 13 174.389 0.3 . 1 . . . . A 689 GLY C . 31214 1 73 . 1 . 1 19 19 GLY CA C 13 47.053 0.3 . 1 . . . . A 689 GLY CA . 31214 1 74 . 1 . 1 19 19 GLY N N 15 104.289 0.3 . 1 . . . . A 689 GLY N . 31214 1 75 . 1 . 1 20 20 ILE H H 1 8.187 0.020 . 1 . . . . A 690 ILE H . 31214 1 76 . 1 . 1 20 20 ILE C C 13 177.457 0.3 . 1 . . . . A 690 ILE C . 31214 1 77 . 1 . 1 20 20 ILE CA C 13 64.939 0.3 . 1 . . . . A 690 ILE CA . 31214 1 78 . 1 . 1 20 20 ILE CB C 13 36.500 0.3 . 1 . . . . A 690 ILE CB . 31214 1 79 . 1 . 1 20 20 ILE N N 15 121.242 0.3 . 1 . . . . A 690 ILE N . 31214 1 80 . 1 . 1 21 21 VAL H H 1 8.146 0.020 . 1 . . . . A 691 VAL H . 31214 1 81 . 1 . 1 21 21 VAL C C 13 177.253 0.3 . 1 . . . . A 691 VAL C . 31214 1 82 . 1 . 1 21 21 VAL CA C 13 66.549 0.3 . 1 . . . . A 691 VAL CA . 31214 1 83 . 1 . 1 21 21 VAL CB C 13 30.120 0.3 . 1 . . . . A 691 VAL CB . 31214 1 84 . 1 . 1 21 21 VAL N N 15 119.308 0.3 . 1 . . . . A 691 VAL N . 31214 1 85 . 1 . 1 22 22 LEU H H 1 8.281 0.020 . 1 . . . . A 692 LEU H . 31214 1 86 . 1 . 1 22 22 LEU C C 13 178.349 0.3 . 1 . . . . A 692 LEU C . 31214 1 87 . 1 . 1 22 22 LEU CA C 13 58.148 0.3 . 1 . . . . A 692 LEU CA . 31214 1 88 . 1 . 1 22 22 LEU CB C 13 40.609 0.3 . 1 . . . . A 692 LEU CB . 31214 1 89 . 1 . 1 22 22 LEU N N 15 118.885 0.3 . 1 . . . . A 692 LEU N . 31214 1 90 . 1 . 1 23 23 ILE H H 1 8.215 0.020 . 1 . . . . A 693 ILE H . 31214 1 91 . 1 . 1 23 23 ILE C C 13 177.501 0.3 . 1 . . . . A 693 ILE C . 31214 1 92 . 1 . 1 23 23 ILE CA C 13 64.485 0.3 . 1 . . . . A 693 ILE CA . 31214 1 93 . 1 . 1 23 23 ILE CB C 13 35.920 0.3 . 1 . . . . A 693 ILE CB . 31214 1 94 . 1 . 1 23 23 ILE N N 15 118.011 0.3 . 1 . . . . A 693 ILE N . 31214 1 95 . 1 . 1 24 24 GLY H H 1 8.476 0.020 . 1 . . . . A 694 GLY H . 31214 1 96 . 1 . 1 24 24 GLY C C 13 174.477 0.3 . 1 . . . . A 694 GLY C . 31214 1 97 . 1 . 1 24 24 GLY CA C 13 47.461 0.3 . 1 . . . . A 694 GLY CA . 31214 1 98 . 1 . 1 24 24 GLY N N 15 107.797 0.3 . 1 . . . . A 694 GLY N . 31214 1 99 . 1 . 1 25 25 ILE H H 1 8.415 0.020 . 1 . . . . A 695 ILE H . 31214 1 100 . 1 . 1 25 25 ILE C C 13 177.281 0.3 . 1 . . . . A 695 ILE C . 31214 1 101 . 1 . 1 25 25 ILE CA C 13 64.922 0.3 . 1 . . . . A 695 ILE CA . 31214 1 102 . 1 . 1 25 25 ILE CB C 13 36.432 0.3 . 1 . . . . A 695 ILE CB . 31214 1 103 . 1 . 1 25 25 ILE N N 15 120.293 0.3 . 1 . . . . A 695 ILE N . 31214 1 104 . 1 . 1 26 26 LEU H H 1 8.165 0.020 . 1 . . . . A 696 LEU H . 31214 1 105 . 1 . 1 26 26 LEU C C 13 178.404 0.3 . 1 . . . . A 696 LEU C . 31214 1 106 . 1 . 1 26 26 LEU CA C 13 57.911 0.3 . 1 . . . . A 696 LEU CA . 31214 1 107 . 1 . 1 26 26 LEU CB C 13 40.229 0.3 . 1 . . . . A 696 LEU CB . 31214 1 108 . 1 . 1 26 26 LEU N N 15 119.769 0.3 . 1 . . . . A 696 LEU N . 31214 1 109 . 1 . 1 28 28 LEU H H 1 7.981 0.020 . 1 . . . . A 698 LEU H . 31214 1 110 . 1 . 1 28 28 LEU C C 13 178.658 0.3 . 1 . . . . A 698 LEU C . 31214 1 111 . 1 . 1 28 28 LEU CA C 13 57.911 0.3 . 1 . . . . A 698 LEU CA . 31214 1 112 . 1 . 1 28 28 LEU CB C 13 40.782 0.3 . 1 . . . . A 698 LEU CB . 31214 1 113 . 1 . 1 28 28 LEU N N 15 119.416 0.3 . 1 . . . . A 698 LEU N . 31214 1 114 . 1 . 1 29 29 VAL H H 1 8.324 0.020 . 1 . . . . A 699 VAL H . 31214 1 115 . 1 . 1 29 29 VAL C C 13 177.683 0.3 . 1 . . . . A 699 VAL C . 31214 1 116 . 1 . 1 29 29 VAL CA C 13 66.436 0.3 . 1 . . . . A 699 VAL CA . 31214 1 117 . 1 . 1 29 29 VAL CB C 13 30.432 0.3 . 1 . . . . A 699 VAL CB . 31214 1 118 . 1 . 1 29 29 VAL N N 15 118.445 0.3 . 1 . . . . A 699 VAL N . 31214 1 119 . 1 . 1 30 30 ILE H H 1 8.325 0.020 . 1 . . . . A 700 ILE H . 31214 1 120 . 1 . 1 30 30 ILE C C 13 177.027 0.3 . 1 . . . . A 700 ILE C . 31214 1 121 . 1 . 1 30 30 ILE CA C 13 65.197 0.3 . 1 . . . . A 700 ILE CA . 31214 1 122 . 1 . 1 30 30 ILE CB C 13 36.583 0.3 . 1 . . . . A 700 ILE CB . 31214 1 123 . 1 . 1 30 30 ILE N N 15 119.684 0.3 . 1 . . . . A 700 ILE N . 31214 1 124 . 1 . 1 31 31 TRP H H 1 8.681 0.020 . 1 . . . . A 701 TRP H . 31214 1 125 . 1 . 1 31 31 TRP C C 13 177.303 0.3 . 1 . . . . A 701 TRP C . 31214 1 126 . 1 . 1 31 31 TRP CA C 13 60.165 0.3 . 1 . . . . A 701 TRP CA . 31214 1 127 . 1 . 1 31 31 TRP CB C 13 28.770 0.3 . 1 . . . . A 701 TRP CB . 31214 1 128 . 1 . 1 31 31 TRP N N 15 121.022 0.3 . 1 . . . . A 701 TRP N . 31214 1 129 . 1 . 1 32 32 LYS H H 1 8.334 0.020 . 1 . . . . A 702 LYS H . 31214 1 130 . 1 . 1 32 32 LYS C C 13 178.939 0.3 . 1 . . . . A 702 LYS C . 31214 1 131 . 1 . 1 32 32 LYS CA C 13 57.969 0.3 . 1 . . . . A 702 LYS CA . 31214 1 132 . 1 . 1 32 32 LYS CB C 13 30.916 0.3 . 1 . . . . A 702 LYS CB . 31214 1 133 . 1 . 1 32 32 LYS N N 15 115.795 0.3 . 1 . . . . A 702 LYS N . 31214 1 134 . 1 . 1 33 33 ALA H H 1 8.348 0.020 . 1 . . . . A 703 ALA H . 31214 1 135 . 1 . 1 33 33 ALA C C 13 179.093 0.3 . 1 . . . . A 703 ALA C . 31214 1 136 . 1 . 1 33 33 ALA CA C 13 54.664 0.3 . 1 . . . . A 703 ALA CA . 31214 1 137 . 1 . 1 33 33 ALA CB C 13 17.589 0.3 . 1 . . . . A 703 ALA CB . 31214 1 138 . 1 . 1 33 33 ALA N N 15 121.533 0.3 . 1 . . . . A 703 ALA N . 31214 1 139 . 1 . 1 34 34 LEU H H 1 8.321 0.020 . 1 . . . . A 704 LEU H . 31214 1 140 . 1 . 1 34 34 LEU C C 13 179.528 0.3 . 1 . . . . A 704 LEU C . 31214 1 141 . 1 . 1 34 34 LEU CA C 13 57.375 0.3 . 1 . . . . A 704 LEU CA . 31214 1 142 . 1 . 1 34 34 LEU CB C 13 40.482 0.3 . 1 . . . . A 704 LEU CB . 31214 1 143 . 1 . 1 34 34 LEU N N 15 117.760 0.3 . 1 . . . . A 704 LEU N . 31214 1 144 . 1 . 1 35 35 ILE H H 1 7.950 0.020 . 1 . . . . A 705 ILE H . 31214 1 145 . 1 . 1 35 35 ILE C C 13 178.107 0.3 . 1 . . . . A 705 ILE C . 31214 1 146 . 1 . 1 35 35 ILE CA C 13 63.065 0.3 . 1 . . . . A 705 ILE CA . 31214 1 147 . 1 . 1 35 35 ILE CB C 13 36.061 0.3 . 1 . . . . A 705 ILE CB . 31214 1 148 . 1 . 1 35 35 ILE N N 15 118.296 0.3 . 1 . . . . A 705 ILE N . 31214 1 149 . 1 . 1 36 36 HIS H H 1 7.781 0.020 . 1 . . . . A 706 HIS H . 31214 1 150 . 1 . 1 36 36 HIS C C 13 176.405 0.3 . 1 . . . . A 706 HIS C . 31214 1 151 . 1 . 1 36 36 HIS CA C 13 57.625 0.3 . 1 . . . . A 706 HIS CA . 31214 1 152 . 1 . 1 36 36 HIS CB C 13 28.276 0.3 . 1 . . . . A 706 HIS CB . 31214 1 153 . 1 . 1 36 36 HIS N N 15 118.963 0.3 . 1 . . . . A 706 HIS N . 31214 1 154 . 1 . 1 37 37 LEU H H 1 8.008 0.020 . 1 . . . . A 707 LEU H . 31214 1 155 . 1 . 1 37 37 LEU C C 13 177.953 0.3 . 1 . . . . A 707 LEU C . 31214 1 156 . 1 . 1 37 37 LEU CA C 13 56.647 0.3 . 1 . . . . A 707 LEU CA . 31214 1 157 . 1 . 1 37 37 LEU CB C 13 41.009 0.3 . 1 . . . . A 707 LEU CB . 31214 1 158 . 1 . 1 37 37 LEU N N 15 119.669 0.3 . 1 . . . . A 707 LEU N . 31214 1 159 . 1 . 1 38 38 SER H H 1 7.807 0.020 . 1 . . . . A 708 SER H . 31214 1 160 . 1 . 1 38 38 SER C C 13 174.747 0.3 . 1 . . . . A 708 SER C . 31214 1 161 . 1 . 1 38 38 SER CA C 13 59.677 0.3 . 1 . . . . A 708 SER CA . 31214 1 162 . 1 . 1 38 38 SER CB C 13 63.186 0.3 . 1 . . . . A 708 SER CB . 31214 1 163 . 1 . 1 38 38 SER N N 15 113.300 0.3 . 1 . . . . A 708 SER N . 31214 1 164 . 1 . 1 39 39 ASP H H 1 7.763 0.020 . 1 . . . . A 709 ASP H . 31214 1 165 . 1 . 1 39 39 ASP C C 13 176.366 0.3 . 1 . . . . A 709 ASP C . 31214 1 166 . 1 . 1 39 39 ASP CA C 13 54.485 0.3 . 1 . . . . A 709 ASP CA . 31214 1 167 . 1 . 1 39 39 ASP CB C 13 40.119 0.3 . 1 . . . . A 709 ASP CB . 31214 1 168 . 1 . 1 39 39 ASP N N 15 121.311 0.3 . 1 . . . . A 709 ASP N . 31214 1 169 . 1 . 1 40 40 LEU H H 1 7.698 0.020 . 1 . . . . A 710 LEU H . 31214 1 170 . 1 . 1 40 40 LEU C C 13 177.016 0.3 . 1 . . . . A 710 LEU C . 31214 1 171 . 1 . 1 40 40 LEU CA C 13 54.980 0.3 . 1 . . . . A 710 LEU CA . 31214 1 172 . 1 . 1 40 40 LEU CB C 13 40.835 0.3 . 1 . . . . A 710 LEU CB . 31214 1 173 . 1 . 1 40 40 LEU N N 15 120.958 0.3 . 1 . . . . A 710 LEU N . 31214 1 174 . 1 . 1 41 41 ARG H H 1 7.846 0.020 . 1 . . . . A 711 ARG H . 31214 1 175 . 1 . 1 41 41 ARG C C 13 175.733 0.3 . 1 . . . . A 711 ARG C . 31214 1 176 . 1 . 1 41 41 ARG CA C 13 55.603 0.3 . 1 . . . . A 711 ARG CA . 31214 1 177 . 1 . 1 41 41 ARG CB C 13 29.873 0.3 . 1 . . . . A 711 ARG CB . 31214 1 178 . 1 . 1 41 41 ARG N N 15 120.029 0.3 . 1 . . . . A 711 ARG N . 31214 1 179 . 1 . 1 42 42 GLU H H 1 8.063 0.020 . 1 . . . . A 712 GLU H . 31214 1 180 . 1 . 1 42 42 GLU C C 13 174.930 0.3 . 1 . . . . A 712 GLU C . 31214 1 181 . 1 . 1 42 42 GLU CA C 13 55.876 0.3 . 1 . . . . A 712 GLU CA . 31214 1 182 . 1 . 1 42 42 GLU CB C 13 29.405 0.3 . 1 . . . . A 712 GLU CB . 31214 1 183 . 1 . 1 42 42 GLU N N 15 120.981 0.3 . 1 . . . . A 712 GLU N . 31214 1 184 . 1 . 1 43 43 TYR H H 1 7.508 0.020 . 1 . . . . A 713 TYR H . 31214 1 185 . 1 . 1 43 43 TYR C C 13 179.952 0.3 . 1 . . . . A 713 TYR C . 31214 1 186 . 1 . 1 43 43 TYR CA C 13 58.770 0.3 . 1 . . . . A 713 TYR CA . 31214 1 187 . 1 . 1 43 43 TYR CB C 13 38.795 0.3 . 1 . . . . A 713 TYR CB . 31214 1 188 . 1 . 1 43 43 TYR N N 15 125.579 0.3 . 1 . . . . A 713 TYR N . 31214 1 stop_ save_