data_25676 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25676 _Entry.Title ; Backbone resonance assignments of the mutant NS4A N-terminal domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-30 _Entry.Accession_date 2015-07-01 _Entry.Last_release_date 2015-07-24 _Entry.Original_release_date 2015-07-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Yu-Fu Hung . . . 25676 2 Melanie Schwarten . . . 25676 3 Silke Hoffmann . . . 25676 4 Dieter Willbold . . . 25676 5 Ella Sklan . H. . 25676 6 Bernd Koenig . W. . 25676 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25676 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 134 25676 '15N chemical shifts' 41 25676 '1H chemical shifts' 41 25676 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 . . 2015-07-24 . original BMRB . 25676 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25586 'wt NS4A N-terminal domain of DENV' 25676 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25676 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.3390/v7072812 _Citation.PubMed_ID 26197333 _Citation.Full_citation . _Citation.Title ; Amino Terminal Region of Dengue Virus NS4A Cytosolic Domain Binds to Highly Curved Liposomes. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Viruses _Citation.Journal_name_full Viruses _Citation.Journal_volume 7 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 4119 _Citation.Page_last 4130 _Citation.Year 2015 _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.Entry_ID _Citation_author.Citation_ID 1 Yu-Fu Hung . . . 25676 1 2 Melanie Schwarten . . . 25676 1 3 Silke Hoffmann . . . 25676 1 4 Dieter Willbold . . . 25676 1 5 Ella Sklan . H. . 25676 1 6 Bernd Koenig . W. . 25676 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25676 _Assembly.ID 1 _Assembly.Name NS4A_mut _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'NS4A mut' 1 $molecule_1 A . yes native no no . . . 25676 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_molecule_1 _Entity.Sf_category entity _Entity.Sf_framecode molecule_1 _Entity.Entry_ID 25676 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name molecule_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 ; SLTLNEITEEGRLPTFMTQK ARDALDNLAVLHTAEAGGRA YNHALSEL ; _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 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Amino acid residues 1-48' _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 25180 . mutNS4A . . . . . 100.00 48 100.00 100.00 7.97e-25 . . . . 25676 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 1 SER . 25676 1 2 2 LEU . 25676 1 3 3 THR . 25676 1 4 4 LEU . 25676 1 5 5 ASN . 25676 1 6 6 GLU . 25676 1 7 7 ILE . 25676 1 8 8 THR . 25676 1 9 9 GLU . 25676 1 10 10 GLU . 25676 1 11 11 GLY . 25676 1 12 12 ARG . 25676 1 13 13 LEU . 25676 1 14 14 PRO . 25676 1 15 15 THR . 25676 1 16 16 PHE . 25676 1 17 17 MET . 25676 1 18 18 THR . 25676 1 19 19 GLN . 25676 1 20 20 LYS . 25676 1 21 21 ALA . 25676 1 22 22 ARG . 25676 1 23 23 ASP . 25676 1 24 24 ALA . 25676 1 25 25 LEU . 25676 1 26 26 ASP . 25676 1 27 27 ASN . 25676 1 28 28 LEU . 25676 1 29 29 ALA . 25676 1 30 30 VAL . 25676 1 31 31 LEU . 25676 1 32 32 HIS . 25676 1 33 33 THR . 25676 1 34 34 ALA . 25676 1 35 35 GLU . 25676 1 36 36 ALA . 25676 1 37 37 GLY . 25676 1 38 38 GLY . 25676 1 39 39 ARG . 25676 1 40 40 ALA . 25676 1 41 41 TYR . 25676 1 42 42 ASN . 25676 1 43 43 HIS . 25676 1 44 44 ALA . 25676 1 45 45 LEU . 25676 1 46 46 SER . 25676 1 47 47 GLU . 25676 1 48 48 LEU . 25676 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 25676 1 . LEU 2 2 25676 1 . THR 3 3 25676 1 . LEU 4 4 25676 1 . ASN 5 5 25676 1 . GLU 6 6 25676 1 . ILE 7 7 25676 1 . THR 8 8 25676 1 . GLU 9 9 25676 1 . GLU 10 10 25676 1 . GLY 11 11 25676 1 . ARG 12 12 25676 1 . LEU 13 13 25676 1 . PRO 14 14 25676 1 . THR 15 15 25676 1 . PHE 16 16 25676 1 . MET 17 17 25676 1 . THR 18 18 25676 1 . GLN 19 19 25676 1 . LYS 20 20 25676 1 . ALA 21 21 25676 1 . ARG 22 22 25676 1 . ASP 23 23 25676 1 . ALA 24 24 25676 1 . LEU 25 25 25676 1 . ASP 26 26 25676 1 . ASN 27 27 25676 1 . LEU 28 28 25676 1 . ALA 29 29 25676 1 . VAL 30 30 25676 1 . LEU 31 31 25676 1 . HIS 32 32 25676 1 . THR 33 33 25676 1 . ALA 34 34 25676 1 . GLU 35 35 25676 1 . ALA 36 36 25676 1 . GLY 37 37 25676 1 . GLY 38 38 25676 1 . ARG 39 39 25676 1 . ALA 40 40 25676 1 . TYR 41 41 25676 1 . ASN 42 42 25676 1 . HIS 43 43 25676 1 . ALA 44 44 25676 1 . LEU 45 45 25676 1 . SER 46 46 25676 1 . GLU 47 47 25676 1 . LEU 48 48 25676 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 25676 _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 $molecule_1 . 56636 virus . 'Aeropyrum pernix' 'Aeropyrum pernix' . . Archaea . Aeropyrum pernix . . . . . . . . . . . . . 25676 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 25676 _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 $molecule_1 . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli BL21(DE3) . . . . . pGEX-4T-2 . . . 25676 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NMR_sample _Sample.Sf_category sample _Sample.Sf_framecode NMR_sample _Sample.Entry_ID 25676 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 mutNS4A '[U-13C; U-15N]' . . 1 $molecule_1 . protein 200 . . uM . . . . 25676 1 2 'Sodium Phosphate' 'natural abundance' . . . . . buffer 50 . . mM . . . . 25676 1 3 'Sodium Azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 25676 1 4 'Sodium Chloride' 'natural abundance' . . . . . salt 150 . . mM . . . . 25676 1 5 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25676 1 6 D2O [U-2H] . . . . . solvent 10 . . % . . . . 25676 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 25676 _Sample_condition_list.ID 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' 200 . mM 25676 1 pH 6.8 . pH 25676 1 pressure 1.0 . atm 25676 1 temperature 303.0 . K 25676 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 25676 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 25676 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25676 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25676 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25676 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker 'Avance III HD' . 700 . . . 25676 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 25676 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25676 1 2 '3D HNCA' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25676 1 3 '3D HNCACO' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25676 1 4 '3D HNCACB' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25676 1 5 '3D HNCO' no . . . . . . . . . . 1 $NMR_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25676 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25676 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.00 internal direct 0.251449530 . . . . . . . . . 25676 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25676 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25676 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25676 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' 1 $NMR_sample isotropic 25676 1 2 '3D HNCA' 1 $NMR_sample isotropic 25676 1 3 '3D HNCACO' 1 $NMR_sample isotropic 25676 1 4 '3D HNCACB' 1 $NMR_sample isotropic 25676 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 1 $CcpNmr_Analysis . . 25676 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LEU C C 13 177.415 0.004 . 1 . 194 . . 2 LEU C . 25676 1 2 . 1 1 2 2 LEU CA C 13 55.334 . . 1 . 195 . . 2 LEU CA . 25676 1 3 . 1 1 2 2 LEU CB C 13 42.764 . . 1 . 186 . . 2 LEU CB . 25676 1 4 . 1 1 3 3 THR H H 1 8.362 0.001 . 1 . 25 . . 3 THR H . 25676 1 5 . 1 1 3 3 THR C C 13 174.411 0.001 . 1 . 193 . . 3 THR C . 25676 1 6 . 1 1 3 3 THR CA C 13 61.726 0.02 . 1 . 160 . . 3 THR CA . 25676 1 7 . 1 1 3 3 THR CB C 13 69.839 0.012 . 1 . 187 . . 3 THR CB . 25676 1 8 . 1 1 3 3 THR N N 15 116.160 0.013 . 1 . 26 . . 3 THR N . 25676 1 9 . 1 1 4 4 LEU H H 1 8.306 0.001 . 1 . 23 . . 4 LEU H . 25676 1 10 . 1 1 4 4 LEU C C 13 177.030 0.017 . 1 . 185 . . 4 LEU C . 25676 1 11 . 1 1 4 4 LEU CA C 13 55.410 0.006 . 1 . 158 . . 4 LEU CA . 25676 1 12 . 1 1 4 4 LEU CB C 13 42.280 0.008 . 1 . 156 . . 4 LEU CB . 25676 1 13 . 1 1 4 4 LEU N N 15 124.588 0.014 . 1 . 24 . . 4 LEU N . 25676 1 14 . 1 1 5 5 ASN H H 1 8.395 0.001 . 1 . 9 . . 5 ASN H . 25676 1 15 . 1 1 5 5 ASN C C 13 174.974 0.013 . 1 . 184 . . 5 ASN C . 25676 1 16 . 1 1 5 5 ASN CA C 13 53.496 0.012 . 1 . 159 . . 5 ASN CA . 25676 1 17 . 1 1 5 5 ASN CB C 13 38.918 0.003 . 1 . 157 . . 5 ASN CB . 25676 1 18 . 1 1 5 5 ASN N N 15 119.113 0.012 . 1 . 10 . . 5 ASN N . 25676 1 19 . 1 1 6 6 GLU H H 1 8.260 0.001 . 1 . 73 . . 6 GLU H . 25676 1 20 . 1 1 6 6 GLU C C 13 176.354 0.027 . 1 . 183 . . 6 GLU C . 25676 1 21 . 1 1 6 6 GLU CA C 13 56.746 0.028 . 1 . 180 . . 6 GLU CA . 25676 1 22 . 1 1 6 6 GLU CB C 13 30.477 0.002 . 1 . 182 . . 6 GLU CB . 25676 1 23 . 1 1 6 6 GLU N N 15 120.833 0.017 . 1 . 74 . . 6 GLU N . 25676 1 24 . 1 1 7 7 ILE H H 1 8.174 0.001 . 1 . 45 . . 7 ILE H . 25676 1 25 . 1 1 7 7 ILE C C 13 176.469 0.057 . 1 . 178 . . 7 ILE C . 25676 1 26 . 1 1 7 7 ILE CA C 13 61.274 0.005 . 1 . 179 . . 7 ILE CA . 25676 1 27 . 1 1 7 7 ILE CB C 13 38.548 . . 1 . 181 . . 7 ILE CB . 25676 1 28 . 1 1 7 7 ILE N N 15 121.812 0.01 . 1 . 46 . . 7 ILE N . 25676 1 29 . 1 1 8 8 THR H H 1 8.188 0.001 . 1 . 55 . . 8 THR H . 25676 1 30 . 1 1 8 8 THR C C 13 174.608 0.011 . 1 . 177 . . 8 THR C . 25676 1 31 . 1 1 8 8 THR CA C 13 61.708 0.028 . 1 . 174 . . 8 THR CA . 25676 1 32 . 1 1 8 8 THR CB C 13 69.945 0.0 . 1 . 173 . . 8 THR CB . 25676 1 33 . 1 1 8 8 THR N N 15 118.085 0.016 . 1 . 56 . . 8 THR N . 25676 1 34 . 1 1 9 9 GLU H H 1 8.424 0.001 . 1 . 61 . . 9 GLU H . 25676 1 35 . 1 1 9 9 GLU C C 13 176.626 0.009 . 1 . 172 . . 9 GLU C . 25676 1 36 . 1 1 9 9 GLU CA C 13 56.858 0.037 . 1 . 175 . . 9 GLU CA . 25676 1 37 . 1 1 9 9 GLU CB C 13 30.182 0.096 . 1 . 176 . . 9 GLU CB . 25676 1 38 . 1 1 9 9 GLU N N 15 123.192 0.014 . 1 . 62 . . 9 GLU N . 25676 1 39 . 1 1 10 10 GLU H H 1 8.444 0.001 . 1 . 47 . . 10 GLU H . 25676 1 40 . 1 1 10 10 GLU C C 13 177.202 0.012 . 1 . 167 . . 10 GLU C . 25676 1 41 . 1 1 10 10 GLU CA C 13 57.269 0.013 . 1 . 163 . . 10 GLU CA . 25676 1 42 . 1 1 10 10 GLU CB C 13 30.048 0.037 . 1 . 165 . . 10 GLU CB . 25676 1 43 . 1 1 10 10 GLU N N 15 121.816 0.009 . 1 . 48 . . 10 GLU N . 25676 1 44 . 1 1 11 11 GLY H H 1 8.410 0.001 . 1 . 17 . . 11 GLY H . 25676 1 45 . 1 1 11 11 GLY C C 13 174.079 0.011 . 1 . 166 . . 11 GLY C . 25676 1 46 . 1 1 11 11 GLY CA C 13 45.439 0.006 . 1 . 162 . . 11 GLY CA . 25676 1 47 . 1 1 11 11 GLY N N 15 109.570 0.012 . 1 . 18 . . 11 GLY N . 25676 1 48 . 1 1 12 12 ARG H H 1 7.913 0.001 . 1 . 5 . . 12 ARG H . 25676 1 49 . 1 1 12 12 ARG C C 13 176.070 0.012 . 1 . 168 . . 12 ARG C . 25676 1 50 . 1 1 12 12 ARG CA C 13 55.764 0.014 . 1 . 161 . . 12 ARG CA . 25676 1 51 . 1 1 12 12 ARG CB C 13 30.952 0.002 . 1 . 164 . . 12 ARG CB . 25676 1 52 . 1 1 12 12 ARG N N 15 119.949 0.013 . 1 . 6 . . 12 ARG N . 25676 1 53 . 1 1 13 13 LEU H H 1 8.225 0.001 . 1 . 35 . . 13 LEU H . 25676 1 54 . 1 1 13 13 LEU C C 13 175.419 . . 1 . 169 . . 13 LEU C . 25676 1 55 . 1 1 13 13 LEU CA C 13 53.196 0.034 . 1 . 170 . . 13 LEU CA . 25676 1 56 . 1 1 13 13 LEU CB C 13 41.718 . . 1 . 171 . . 13 LEU CB . 25676 1 57 . 1 1 13 13 LEU N N 15 124.400 0.008 . 1 . 36 . . 13 LEU N . 25676 1 58 . 1 1 14 14 PRO C C 13 177.089 0.011 . 1 . 154 . . 14 PRO C . 25676 1 59 . 1 1 14 14 PRO CA C 13 63.160 . . 1 . 151 . . 14 PRO CA . 25676 1 60 . 1 1 14 14 PRO CB C 13 32.063 . . 1 . 197 . . 14 PRO CB . 25676 1 61 . 1 1 15 15 THR H H 1 8.097 0.0 . 1 . 31 . . 15 THR H . 25676 1 62 . 1 1 15 15 THR C C 13 174.710 0.013 . 1 . 153 . . 15 THR C . 25676 1 63 . 1 1 15 15 THR CA C 13 62.438 0.006 . 1 . 150 . . 15 THR CA . 25676 1 64 . 1 1 15 15 THR CB C 13 69.585 0.021 . 1 . 196 . . 15 THR CB . 25676 1 65 . 1 1 15 15 THR N N 15 113.628 0.011 . 1 . 32 . . 15 THR N . 25676 1 66 . 1 1 16 16 PHE H H 1 8.048 0.003 . 1 . 75 . . 16 PHE H . 25676 1 67 . 1 1 16 16 PHE C C 13 175.621 . . 1 . 155 . . 16 PHE C . 25676 1 68 . 1 1 16 16 PHE CA C 13 57.934 . . 1 . 152 . . 16 PHE CA . 25676 1 69 . 1 1 16 16 PHE CB C 13 39.246 . . 1 . 198 . . 16 PHE CB . 25676 1 70 . 1 1 16 16 PHE N N 15 121.047 0.015 . 1 . 76 . . 16 PHE N . 25676 1 71 . 1 1 17 17 MET C C 13 176.224 0.008 . 1 . 202 . . 17 MET C . 25676 1 72 . 1 1 17 17 MET CA C 13 55.604 . . 1 . 201 . . 17 MET CA . 25676 1 73 . 1 1 17 17 MET CB C 13 33.171 . . 1 . 199 . . 17 MET CB . 25676 1 74 . 1 1 18 18 THR H H 1 8.002 0.001 . 1 . 27 . . 18 THR H . 25676 1 75 . 1 1 18 18 THR C C 13 174.648 0.019 . 1 . 203 . . 18 THR C . 25676 1 76 . 1 1 18 18 THR CA C 13 62.023 . . 1 . 149 . . 18 THR CA . 25676 1 77 . 1 1 18 18 THR CB C 13 69.860 . . 1 . 200 . . 18 THR CB . 25676 1 78 . 1 1 18 18 THR N N 15 114.568 0.011 . 1 . 28 . . 18 THR N . 25676 1 79 . 1 1 19 19 GLN H H 1 8.395 0.002 . 1 . 205 . . 19 GLN H . 25676 1 80 . 1 1 19 19 GLN C C 13 176.207 0.012 . 1 . 206 . . 19 GLN C . 25676 1 81 . 1 1 19 19 GLN CA C 13 56.525 0.01 . 1 . 208 . . 19 GLN CA . 25676 1 82 . 1 1 19 19 GLN CB C 13 29.185 0.004 . 1 . 207 . . 19 GLN CB . 25676 1 83 . 1 1 19 19 GLN N N 15 122.440 0.028 . 1 . 204 . . 19 GLN N . 25676 1 84 . 1 1 20 20 LYS H H 1 8.255 0.001 . 1 . 41 . . 20 LYS H . 25676 1 85 . 1 1 20 20 LYS C C 13 176.917 0.016 . 1 . 136 . . 20 LYS C . 25676 1 86 . 1 1 20 20 LYS CA C 13 56.915 0.009 . 1 . 142 . . 20 LYS CA . 25676 1 87 . 1 1 20 20 LYS CB C 13 32.935 0.005 . 1 . 148 . . 20 LYS CB . 25676 1 88 . 1 1 20 20 LYS N N 15 121.618 0.019 . 1 . 42 . . 20 LYS N . 25676 1 89 . 1 1 21 21 ALA H H 1 8.174 0.001 . 1 . 65 . . 21 ALA H . 25676 1 90 . 1 1 21 21 ALA C C 13 178.403 0.012 . 1 . 135 . . 21 ALA C . 25676 1 91 . 1 1 21 21 ALA CA C 13 53.040 0.008 . 1 . 141 . . 21 ALA CA . 25676 1 92 . 1 1 21 21 ALA CB C 13 19.085 0.001 . 1 . 147 . . 21 ALA CB . 25676 1 93 . 1 1 21 21 ALA N N 15 124.682 0.013 . 1 . 66 . . 21 ALA N . 25676 1 94 . 1 1 22 22 ARG H H 1 8.274 0.001 . 1 . 33 . . 22 ARG H . 25676 1 95 . 1 1 22 22 ARG C C 13 176.805 0.014 . 1 . 134 . . 22 ARG C . 25676 1 96 . 1 1 22 22 ARG CA C 13 57.059 0.005 . 1 . 140 . . 22 ARG CA . 25676 1 97 . 1 1 22 22 ARG CB C 13 30.589 0.001 . 1 . 146 . . 22 ARG CB . 25676 1 98 . 1 1 22 22 ARG N N 15 120.157 0.019 . 1 . 34 . . 22 ARG N . 25676 1 99 . 1 1 23 23 ASP H H 1 8.339 0.001 . 1 . 13 . . 23 ASP H . 25676 1 100 . 1 1 23 23 ASP C C 13 176.492 0.012 . 1 . 133 . . 23 ASP C . 25676 1 101 . 1 1 23 23 ASP CA C 13 54.912 0.004 . 1 . 139 . . 23 ASP CA . 25676 1 102 . 1 1 23 23 ASP CB C 13 41.031 0.004 . 1 . 145 . . 23 ASP CB . 25676 1 103 . 1 1 23 23 ASP N N 15 120.571 0.012 . 1 . 14 . . 23 ASP N . 25676 1 104 . 1 1 24 24 ALA H H 1 7.975 0.001 . 1 . 11 . . 24 ALA H . 25676 1 105 . 1 1 24 24 ALA C C 13 178.231 0.014 . 1 . 132 . . 24 ALA C . 25676 1 106 . 1 1 24 24 ALA CA C 13 53.082 0.0 . 1 . 138 . . 24 ALA CA . 25676 1 107 . 1 1 24 24 ALA CB C 13 19.016 0.005 . 1 . 144 . . 24 ALA CB . 25676 1 108 . 1 1 24 24 ALA N N 15 123.096 0.011 . 1 . 12 . . 24 ALA N . 25676 1 109 . 1 1 25 25 LEU H H 1 8.043 0.001 . 1 . 71 . . 25 LEU H . 25676 1 110 . 1 1 25 25 LEU C C 13 177.674 0.02 . 1 . 131 . . 25 LEU C . 25676 1 111 . 1 1 25 25 LEU CA C 13 55.676 0.015 . 1 . 137 . . 25 LEU CA . 25676 1 112 . 1 1 25 25 LEU CB C 13 42.056 0.008 . 1 . 143 . . 25 LEU CB . 25676 1 113 . 1 1 25 25 LEU N N 15 120.006 0.01 . 1 . 72 . . 25 LEU N . 25676 1 114 . 1 1 26 26 ASP H H 1 8.132 0.003 . 1 . 15 . . 26 ASP H . 25676 1 115 . 1 1 26 26 ASP C C 13 176.339 0.019 . 1 . 130 . . 26 ASP C . 25676 1 116 . 1 1 26 26 ASP CA C 13 54.707 0.014 . 1 . 123 . . 26 ASP CA . 25676 1 117 . 1 1 26 26 ASP CB C 13 41.057 0.004 . 1 . 129 . . 26 ASP CB . 25676 1 118 . 1 1 26 26 ASP N N 15 120.045 0.021 . 1 . 16 . . 26 ASP N . 25676 1 119 . 1 1 27 27 ASN H H 1 8.192 0.006 . 1 . 67 . . 27 ASN H . 25676 1 120 . 1 1 27 27 ASN C C 13 175.516 0.01 . 1 . 117 . . 27 ASN C . 25676 1 121 . 1 1 27 27 ASN CA C 13 53.651 0.059 . 1 . 122 . . 27 ASN CA . 25676 1 122 . 1 1 27 27 ASN CB C 13 38.679 0.009 . 1 . 128 . . 27 ASN CB . 25676 1 123 . 1 1 27 27 ASN N N 15 118.412 0.048 . 1 . 68 . . 27 ASN N . 25676 1 124 . 1 1 28 28 LEU H H 1 8.076 0.001 . 1 . 37 . . 28 LEU H . 25676 1 125 . 1 1 28 28 LEU C C 13 177.409 0.007 . 1 . 116 . . 28 LEU C . 25676 1 126 . 1 1 28 28 LEU CA C 13 55.690 0.002 . 1 . 121 . . 28 LEU CA . 25676 1 127 . 1 1 28 28 LEU CB C 13 42.039 0.007 . 1 . 127 . . 28 LEU CB . 25676 1 128 . 1 1 28 28 LEU N N 15 121.422 0.01 . 1 . 38 . . 28 LEU N . 25676 1 129 . 1 1 29 29 ALA H H 1 8.044 0.001 . 1 . 1 . . 29 ALA H . 25676 1 130 . 1 1 29 29 ALA C C 13 177.979 0.01 . 1 . 115 . . 29 ALA C . 25676 1 131 . 1 1 29 29 ALA CA C 13 52.962 0.018 . 1 . 120 . . 29 ALA CA . 25676 1 132 . 1 1 29 29 ALA CB C 13 18.963 0.017 . 1 . 126 . . 29 ALA CB . 25676 1 133 . 1 1 29 29 ALA N N 15 123.559 0.02 . 1 . 2 . . 29 ALA N . 25676 1 134 . 1 1 30 30 VAL H H 1 7.810 0.001 . 1 . 51 . . 30 VAL H . 25676 1 135 . 1 1 30 30 VAL C C 13 176.157 0.011 . 1 . 113 . . 30 VAL C . 25676 1 136 . 1 1 30 30 VAL CA C 13 62.480 0.007 . 1 . 118 . . 30 VAL CA . 25676 1 137 . 1 1 30 30 VAL CB C 13 32.532 0.001 . 1 . 125 . . 30 VAL CB . 25676 1 138 . 1 1 30 30 VAL N N 15 118.048 0.023 . 1 . 52 . . 30 VAL N . 25676 1 139 . 1 1 31 31 LEU H H 1 8.062 0.001 . 1 . 19 . . 31 LEU H . 25676 1 140 . 1 1 31 31 LEU C C 13 177.158 . . 1 . 114 . . 31 LEU C . 25676 1 141 . 1 1 31 31 LEU CA C 13 55.253 0.004 . 1 . 119 . . 31 LEU CA . 25676 1 142 . 1 1 31 31 LEU CB C 13 42.383 . . 1 . 124 . . 31 LEU CB . 25676 1 143 . 1 1 31 31 LEU N N 15 124.580 0.017 . 1 . 20 . . 31 LEU N . 25676 1 144 . 1 1 32 32 HIS C C 13 175.534 0.025 . 1 . 112 . . 32 HIS C . 25676 1 145 . 1 1 32 32 HIS CA C 13 56.195 . . 1 . 105 . . 32 HIS CA . 25676 1 146 . 1 1 33 33 THR H H 1 7.989 0.003 . 1 . 57 . . 33 THR H . 25676 1 147 . 1 1 33 33 THR C C 13 174.382 0.015 . 1 . 111 . . 33 THR C . 25676 1 148 . 1 1 33 33 THR CA C 13 61.897 0.007 . 1 . 102 . . 33 THR CA . 25676 1 149 . 1 1 33 33 THR CB C 13 69.838 0.006 . 1 . 108 . . 33 THR CB . 25676 1 150 . 1 1 33 33 THR N N 15 115.046 0.033 . 1 . 58 . . 33 THR N . 25676 1 151 . 1 1 34 34 ALA H H 1 8.344 0.001 . 1 . 69 . . 34 ALA H . 25676 1 152 . 1 1 34 34 ALA C C 13 177.974 0.014 . 1 . 110 . . 34 ALA C . 25676 1 153 . 1 1 34 34 ALA CA C 13 52.858 0.003 . 1 . 103 . . 34 ALA CA . 25676 1 154 . 1 1 34 34 ALA CB C 13 19.151 0.004 . 1 . 106 . . 34 ALA CB . 25676 1 155 . 1 1 34 34 ALA N N 15 125.995 0.01 . 1 . 70 . . 34 ALA N . 25676 1 156 . 1 1 35 35 GLU H H 1 8.326 0.001 . 1 . 43 . . 35 GLU H . 25676 1 157 . 1 1 35 35 GLU C C 13 176.594 0.008 . 1 . 109 . . 35 GLU C . 25676 1 158 . 1 1 35 35 GLU CA C 13 56.756 0.009 . 1 . 104 . . 35 GLU CA . 25676 1 159 . 1 1 35 35 GLU CB C 13 30.100 0.005 . 1 . 107 . . 35 GLU CB . 25676 1 160 . 1 1 35 35 GLU N N 15 119.806 0.02 . 1 . 44 . . 35 GLU N . 25676 1 161 . 1 1 36 36 ALA H H 1 8.264 0.001 . 1 . 39 . . 36 ALA H . 25676 1 162 . 1 1 36 36 ALA C C 13 178.338 0.012 . 1 . 96 . . 36 ALA C . 25676 1 163 . 1 1 36 36 ALA CA C 13 52.832 0.001 . 1 . 100 . . 36 ALA CA . 25676 1 164 . 1 1 36 36 ALA CB C 13 19.092 0.011 . 1 . 101 . . 36 ALA CB . 25676 1 165 . 1 1 36 36 ALA N N 15 124.763 0.013 . 1 . 40 . . 36 ALA N . 25676 1 166 . 1 1 37 37 GLY H H 1 8.323 0.001 . 1 . 7 . . 37 GLY H . 25676 1 167 . 1 1 37 37 GLY C C 13 174.831 0.019 . 1 . 95 . . 37 GLY C . 25676 1 168 . 1 1 37 37 GLY CA C 13 45.400 0.074 . 1 . 98 . . 37 GLY CA . 25676 1 169 . 1 1 37 37 GLY N N 15 107.933 0.014 . 1 . 8 . . 37 GLY N . 25676 1 170 . 1 1 38 38 GLY H H 1 8.208 0.003 . 1 . 3 . . 38 GLY H . 25676 1 171 . 1 1 38 38 GLY C C 13 174.180 0.013 . 1 . 97 . . 38 GLY C . 25676 1 172 . 1 1 38 38 GLY CA C 13 45.323 0.004 . 1 . 99 . . 38 GLY CA . 25676 1 173 . 1 1 38 38 GLY N N 15 108.506 0.014 . 1 . 4 . . 38 GLY N . 25676 1 174 . 1 1 39 39 ARG H H 1 8.120 0.002 . 1 . 189 . . 39 ARG H . 25676 1 175 . 1 1 39 39 ARG C C 13 175.948 0.017 . 1 . 190 . . 39 ARG C . 25676 1 176 . 1 1 39 39 ARG CA C 13 56.050 0.014 . 1 . 191 . . 39 ARG CA . 25676 1 177 . 1 1 39 39 ARG CB C 13 30.854 . . 1 . 192 . . 39 ARG CB . 25676 1 178 . 1 1 39 39 ARG N N 15 120.368 0.013 . 1 . 188 . . 39 ARG N . 25676 1 179 . 1 1 40 40 ALA H H 1 8.275 0.001 . 1 . 211 . . 40 ALA H . 25676 1 180 . 1 1 40 40 ALA C C 13 177.341 0.008 . 1 . 215 . . 40 ALA C . 25676 1 181 . 1 1 40 40 ALA CA C 13 52.343 0.033 . 1 . 210 . . 40 ALA CA . 25676 1 182 . 1 1 40 40 ALA CB C 13 19.200 . . 1 . 213 . . 40 ALA CB . 25676 1 183 . 1 1 40 40 ALA N N 15 124.697 0.023 . 1 . 212 . . 40 ALA N . 25676 1 184 . 1 1 41 41 TYR H H 1 8.077 0.001 . 1 . 59 . . 41 TYR H . 25676 1 185 . 1 1 41 41 TYR C C 13 175.341 . . 1 . 216 . . 41 TYR C . 25676 1 186 . 1 1 41 41 TYR CA C 13 57.863 . . 1 . 209 . . 41 TYR CA . 25676 1 187 . 1 1 41 41 TYR CB C 13 38.818 . . 1 . 214 . . 41 TYR CB . 25676 1 188 . 1 1 41 41 TYR N N 15 119.367 0.013 . 1 . 60 . . 41 TYR N . 25676 1 189 . 1 1 43 43 HIS C C 13 175.134 0.002 . 1 . 94 . . 43 HIS C . 25676 1 190 . 1 1 43 43 HIS CA C 13 56.610 . . 1 . 89 . . 43 HIS CA . 25676 1 191 . 1 1 43 43 HIS CB C 13 30.443 . . 1 . 91 . . 43 HIS CB . 25676 1 192 . 1 1 44 44 ALA H H 1 8.161 0.001 . 1 . 53 . . 44 ALA H . 25676 1 193 . 1 1 44 44 ALA C C 13 177.792 0.028 . 1 . 93 . . 44 ALA C . 25676 1 194 . 1 1 44 44 ALA CA C 13 52.693 0.011 . 1 . 88 . . 44 ALA CA . 25676 1 195 . 1 1 44 44 ALA CB C 13 19.058 0.026 . 1 . 90 . . 44 ALA CB . 25676 1 196 . 1 1 44 44 ALA N N 15 124.253 0.018 . 1 . 54 . . 44 ALA N . 25676 1 197 . 1 1 45 45 LEU H H 1 8.095 0.001 . 1 . 63 . . 45 LEU H . 25676 1 198 . 1 1 45 45 LEU C C 13 177.520 0.016 . 1 . 92 . . 45 LEU C . 25676 1 199 . 1 1 45 45 LEU CA C 13 55.298 0.007 . 1 . 83 . . 45 LEU CA . 25676 1 200 . 1 1 45 45 LEU CB C 13 42.172 0.003 . 1 . 87 . . 45 LEU CB . 25676 1 201 . 1 1 45 45 LEU N N 15 120.593 0.023 . 1 . 64 . . 45 LEU N . 25676 1 202 . 1 1 46 46 SER H H 1 8.104 0.003 . 1 . 21 . . 46 SER H . 25676 1 203 . 1 1 46 46 SER C C 13 174.301 0.006 . 1 . 79 . . 46 SER C . 25676 1 204 . 1 1 46 46 SER CA C 13 58.423 0.003 . 1 . 82 . . 46 SER CA . 25676 1 205 . 1 1 46 46 SER CB C 13 63.883 0.003 . 1 . 86 . . 46 SER CB . 25676 1 206 . 1 1 46 46 SER N N 15 115.628 0.011 . 1 . 22 . . 46 SER N . 25676 1 207 . 1 1 47 47 GLU H H 1 8.285 0.001 . 1 . 49 . . 47 GLU H . 25676 1 208 . 1 1 47 47 GLU C C 13 175.353 0.008 . 1 . 78 . . 47 GLU C . 25676 1 209 . 1 1 47 47 GLU CA C 13 56.468 0.043 . 1 . 81 . . 47 GLU CA . 25676 1 210 . 1 1 47 47 GLU CB C 13 30.328 0.0 . 1 . 85 . . 47 GLU CB . 25676 1 211 . 1 1 47 47 GLU N N 15 122.933 0.009 . 1 . 50 . . 47 GLU N . 25676 1 212 . 1 1 48 48 LEU H H 1 7.771 0.001 . 1 . 29 . . 48 LEU H . 25676 1 213 . 1 1 48 48 LEU C C 13 182.408 . . 1 . 77 . . 48 LEU C . 25676 1 214 . 1 1 48 48 LEU CA C 13 56.724 0.006 . 1 . 80 . . 48 LEU CA . 25676 1 215 . 1 1 48 48 LEU CB C 13 43.348 . . 1 . 84 . . 48 LEU CB . 25676 1 216 . 1 1 48 48 LEU N N 15 128.270 0.015 . 1 . 30 . . 48 LEU N . 25676 1 stop_ save_