data_25721 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25721 _Entry.Title ; 1H, 15n, 13C chemical shifts assignments of VirA DD in complex with VirFGDD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-20 _Entry.Accession_date 2015-07-20 _Entry.Last_release_date 2016-11-01 _Entry.Original_release_date 2016-11-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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.ORCID _Entry_author.Entry_ID 1 Jonathan Dorival . . . . 25721 2 Thibault Annaval . . . . 25721 3 Fanny Risser . . . . 25721 4 Sabrina Collin . . . . 25721 5 Pierre Roblin . . . . 25721 6 Christophe Jacob . . . . 25721 7 Arnaud Gruez . . . . 25721 8 Benjamin Chagot . . . . 25721 9 Kira Weissman . J. . . 25721 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25721 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 157 25721 '15N chemical shifts' 43 25721 '1H chemical shifts' 275 25721 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 . . 2016-11-01 . original BMRB . 25721 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25721 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26982529 _Citation.Full_citation . _Citation.Title ; Characterization of Intersubunit Communication in the Virginiamycin trans-Acyl Transferase Polyketide Synthase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 138 _Citation.Journal_issue 12 _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 4155 _Citation.Page_last 4167 _Citation.Year 2016 _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 Jonathan Dorival . . . . 25721 1 2 Thibault Annaval . . . . 25721 1 3 Fanny Risser . . . . 25721 1 4 Sabrina Collin . . . . 25721 1 5 Pierre Roblin . . . . 25721 1 6 Christophe Jacob . . . . 25721 1 7 Arnaud Gruez . . . . 25721 1 8 Benjamin Chagot . . . . 25721 1 9 Kira Weissman . J. . . 25721 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 25721 1 'docking domain' 25721 1 'polyketide synthase' 25721 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25721 _Assembly.ID 1 _Assembly.Name 'VirA DD' _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 'VirA DD' 1 $VirADD A . yes native no no . . . 25721 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VirADD _Entity.Sf_category entity _Entity.Sf_framecode VirADD _Entity.Entry_ID 25721 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name VirADD _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 ; GPGSYTGAGEPSQADLDALL SAVRDNRLSIEQAVTLLTPR R ; _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 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 . GLY . 25721 1 2 . PRO . 25721 1 3 . GLY . 25721 1 4 . SER . 25721 1 5 . TYR . 25721 1 6 . THR . 25721 1 7 . GLY . 25721 1 8 . ALA . 25721 1 9 . GLY . 25721 1 10 . GLU . 25721 1 11 . PRO . 25721 1 12 . SER . 25721 1 13 . GLN . 25721 1 14 . ALA . 25721 1 15 . ASP . 25721 1 16 . LEU . 25721 1 17 . ASP . 25721 1 18 . ALA . 25721 1 19 . LEU . 25721 1 20 . LEU . 25721 1 21 . SER . 25721 1 22 . ALA . 25721 1 23 . VAL . 25721 1 24 . ARG . 25721 1 25 . ASP . 25721 1 26 . ASN . 25721 1 27 . ARG . 25721 1 28 . LEU . 25721 1 29 . SER . 25721 1 30 . ILE . 25721 1 31 . GLU . 25721 1 32 . GLN . 25721 1 33 . ALA . 25721 1 34 . VAL . 25721 1 35 . THR . 25721 1 36 . LEU . 25721 1 37 . LEU . 25721 1 38 . THR . 25721 1 39 . PRO . 25721 1 40 . ARG . 25721 1 41 . ARG . 25721 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 25721 1 . PRO 2 2 25721 1 . GLY 3 3 25721 1 . SER 4 4 25721 1 . TYR 5 5 25721 1 . THR 6 6 25721 1 . GLY 7 7 25721 1 . ALA 8 8 25721 1 . GLY 9 9 25721 1 . GLU 10 10 25721 1 . PRO 11 11 25721 1 . SER 12 12 25721 1 . GLN 13 13 25721 1 . ALA 14 14 25721 1 . ASP 15 15 25721 1 . LEU 16 16 25721 1 . ASP 17 17 25721 1 . ALA 18 18 25721 1 . LEU 19 19 25721 1 . LEU 20 20 25721 1 . SER 21 21 25721 1 . ALA 22 22 25721 1 . VAL 23 23 25721 1 . ARG 24 24 25721 1 . ASP 25 25 25721 1 . ASN 26 26 25721 1 . ARG 27 27 25721 1 . LEU 28 28 25721 1 . SER 29 29 25721 1 . ILE 30 30 25721 1 . GLU 31 31 25721 1 . GLN 32 32 25721 1 . ALA 33 33 25721 1 . VAL 34 34 25721 1 . THR 35 35 25721 1 . LEU 36 36 25721 1 . LEU 37 37 25721 1 . THR 38 38 25721 1 . PRO 39 39 25721 1 . ARG 40 40 25721 1 . ARG 41 41 25721 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 25721 _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 $VirADD . 1961 organism . 'Streptomyces virginiae' 'high GC Gram+' . . Bacteria . Streptomyces virginiae . . . . . . . . . . . . . 25721 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 25721 _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 $VirADD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pBG102 (pet27 derivative)' . . . 25721 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25721 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1H, 13C, 15N VirADD in complex with unlabelled VirFG DD' _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 VirADD '[U-100% 13C; U-100% 15N]' . . 1 $VirADD . . 1.2 . . mM . . . . 25721 1 2 VirFGDD 'natural abundance' . . . . . . 2.4 . . mM . . . . 25721 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25721 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25721 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 25721 _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' 0.1 . M 25721 1 pH 6.5 . pH 25721 1 pressure 1 . atm 25721 1 temperature 298 . K 25721 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25721 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25721 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25721 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25721 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25721 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25721 2 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 25721 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'BRUKER Avance III equiped with TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25721 _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 . 600 'BRUKER Avance III equiped with TCI cryoprobe' . . 25721 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 25721 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25721 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25721 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25721 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25721 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25721 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25721 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25721 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25721 1 9 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25721 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25721 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 25721 _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.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 internal indirect 0.251449530 . . . . . 25721 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 25721 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 25721 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 25721 _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' . . . 25721 1 2 '3D CBCA(CO)NH' . . . 25721 1 3 '3D HNCO' . . . 25721 1 4 '3D HNCACB' . . . 25721 1 6 '3D HCCH-TOCSY' . . . 25721 1 10 '2D 1H-13C HSQC' . . . 25721 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 1 1 GLY HA2 H 1 3.981 0.003 . 1 . . . . 1 GLY HA . 25721 1 2 . 1 1 1 1 GLY HA3 H 1 3.981 0.003 . 1 . . . . 1 GLY HA . 25721 1 3 . 1 1 1 1 GLY CA C 13 43.391 0.012 . 1 . . . . 1 GLY CA . 25721 1 4 . 1 1 2 2 PRO HA H 1 4.468 0.005 . 1 . . . . 2 PRO HA . 25721 1 5 . 1 1 2 2 PRO HB2 H 1 2.304 0.002 . 2 . . . . 2 PRO HB2 . 25721 1 6 . 1 1 2 2 PRO HB3 H 1 1.985 0.001 . 2 . . . . 2 PRO HB3 . 25721 1 7 . 1 1 2 2 PRO HG2 H 1 2.024 0.003 . 1 . . . . 2 PRO QG . 25721 1 8 . 1 1 2 2 PRO HG3 H 1 2.024 0.003 . 1 . . . . 2 PRO QG . 25721 1 9 . 1 1 2 2 PRO HD2 H 1 3.601 0.002 . 2 . . . . 2 PRO HD2 . 25721 1 10 . 1 1 2 2 PRO HD3 H 1 3.575 0.002 . 2 . . . . 2 PRO HD3 . 25721 1 11 . 1 1 2 2 PRO CA C 13 63.461 0.020 . 1 . . . . 2 PRO CA . 25721 1 12 . 1 1 2 2 PRO CB C 13 32.218 0.048 . 1 . . . . 2 PRO CB . 25721 1 13 . 1 1 2 2 PRO CG C 13 27.150 0.055 . 1 . . . . 2 PRO CG . 25721 1 14 . 1 1 2 2 PRO CD C 13 49.691 0.025 . 1 . . . . 2 PRO CD . 25721 1 15 . 1 1 3 3 GLY H H 1 8.645 0.002 . 1 . . . . 3 GLY H . 25721 1 16 . 1 1 3 3 GLY HA2 H 1 3.953 0.004 . 1 . . . . 3 GLY HA . 25721 1 17 . 1 1 3 3 GLY HA3 H 1 3.953 0.004 . 1 . . . . 3 GLY HA . 25721 1 18 . 1 1 3 3 GLY C C 13 174.127 0.000 . 1 . . . . 3 GLY C . 25721 1 19 . 1 1 3 3 GLY CA C 13 45.254 0.081 . 1 . . . . 3 GLY CA . 25721 1 20 . 1 1 3 3 GLY N N 15 109.873 0.015 . 1 . . . . 3 GLY N . 25721 1 21 . 1 1 4 4 SER H H 1 8.120 0.002 . 1 . . . . 4 SER H . 25721 1 22 . 1 1 4 4 SER HA H 1 4.431 0.002 . 1 . . . . 4 SER HA . 25721 1 23 . 1 1 4 4 SER HB2 H 1 3.792 0.002 . 1 . . . . 4 SER HB . 25721 1 24 . 1 1 4 4 SER HB3 H 1 3.792 0.002 . 1 . . . . 4 SER HB . 25721 1 25 . 1 1 4 4 SER C C 13 174.157 0.000 . 1 . . . . 4 SER C . 25721 1 26 . 1 1 4 4 SER CA C 13 58.238 0.058 . 1 . . . . 4 SER CA . 25721 1 27 . 1 1 4 4 SER CB C 13 63.779 0.124 . 1 . . . . 4 SER CB . 25721 1 28 . 1 1 4 4 SER N N 15 115.543 0.010 . 1 . . . . 4 SER N . 25721 1 29 . 1 1 5 5 TYR H H 1 8.343 0.002 . 1 . . . . 5 TYR H . 25721 1 30 . 1 1 5 5 TYR HA H 1 4.661 0.002 . 1 . . . . 5 TYR HA . 25721 1 31 . 1 1 5 5 TYR HB2 H 1 3.014 0.002 . 1 . . . . 5 TYR QB . 25721 1 32 . 1 1 5 5 TYR HB3 H 1 3.014 0.002 . 1 . . . . 5 TYR QB . 25721 1 33 . 1 1 5 5 TYR HD1 H 1 7.109 0.000 . 1 . . . . 5 TYR QD . 25721 1 34 . 1 1 5 5 TYR HD2 H 1 7.109 0.000 . 1 . . . . 5 TYR QD . 25721 1 35 . 1 1 5 5 TYR HE1 H 1 6.803 0.000 . 1 . . . . 5 TYR QE . 25721 1 36 . 1 1 5 5 TYR HE2 H 1 6.803 0.000 . 1 . . . . 5 TYR QE . 25721 1 37 . 1 1 5 5 TYR C C 13 176.108 0.000 . 1 . . . . 5 TYR C . 25721 1 38 . 1 1 5 5 TYR CA C 13 58.011 0.045 . 1 . . . . 5 TYR CA . 25721 1 39 . 1 1 5 5 TYR CB C 13 38.725 0.071 . 1 . . . . 5 TYR CB . 25721 1 40 . 1 1 5 5 TYR CD1 C 13 133.111 0.000 . 1 . . . . 5 TYR CD1 . 25721 1 41 . 1 1 5 5 TYR CE1 C 13 117.970 0.000 . 1 . . . . 5 TYR CE1 . 25721 1 42 . 1 1 5 5 TYR N N 15 122.541 0.014 . 1 . . . . 5 TYR N . 25721 1 43 . 1 1 6 6 THR H H 1 8.178 0.002 . 1 . . . . 6 THR H . 25721 1 44 . 1 1 6 6 THR HA H 1 4.296 0.003 . 1 . . . . 6 THR HA . 25721 1 45 . 1 1 6 6 THR HB H 1 4.222 0.003 . 1 . . . . 6 THR HB . 25721 1 46 . 1 1 6 6 THR HG21 H 1 1.145 0.002 . 1 . . . . 6 THR QG2 . 25721 1 47 . 1 1 6 6 THR HG22 H 1 1.145 0.002 . 1 . . . . 6 THR QG2 . 25721 1 48 . 1 1 6 6 THR HG23 H 1 1.145 0.002 . 1 . . . . 6 THR QG2 . 25721 1 49 . 1 1 6 6 THR C C 13 174.868 0.000 . 1 . . . . 6 THR C . 25721 1 50 . 1 1 6 6 THR CA C 13 61.673 0.099 . 1 . . . . 6 THR CA . 25721 1 51 . 1 1 6 6 THR CB C 13 69.769 0.065 . 1 . . . . 6 THR CB . 25721 1 52 . 1 1 6 6 THR CG2 C 13 21.394 0.092 . 1 . . . . 6 THR CG2 . 25721 1 53 . 1 1 6 6 THR N N 15 116.217 0.023 . 1 . . . . 6 THR N . 25721 1 54 . 1 1 7 7 GLY H H 1 7.659 0.003 . 1 . . . . 7 GLY H . 25721 1 55 . 1 1 7 7 GLY HA2 H 1 3.880 0.011 . 2 . . . . 7 GLY HA2 . 25721 1 56 . 1 1 7 7 GLY HA3 H 1 3.846 0.000 . 2 . . . . 7 GLY HA3 . 25721 1 57 . 1 1 7 7 GLY C C 13 173.602 0.000 . 1 . . . . 7 GLY C . 25721 1 58 . 1 1 7 7 GLY CA C 13 45.309 0.063 . 1 . . . . 7 GLY CA . 25721 1 59 . 1 1 7 7 GLY N N 15 110.626 0.014 . 1 . . . . 7 GLY N . 25721 1 60 . 1 1 8 8 ALA H H 1 8.173 0.002 . 1 . . . . 8 ALA H . 25721 1 61 . 1 1 8 8 ALA HA H 1 4.345 0.003 . 1 . . . . 8 ALA HA . 25721 1 62 . 1 1 8 8 ALA HB1 H 1 1.363 0.002 . 1 . . . . 8 ALA HB . 25721 1 63 . 1 1 8 8 ALA HB2 H 1 1.363 0.002 . 1 . . . . 8 ALA HB . 25721 1 64 . 1 1 8 8 ALA HB3 H 1 1.363 0.002 . 1 . . . . 8 ALA HB . 25721 1 65 . 1 1 8 8 ALA C C 13 178.095 0.000 . 1 . . . . 8 ALA C . 25721 1 66 . 1 1 8 8 ALA CA C 13 52.473 0.100 . 1 . . . . 8 ALA CA . 25721 1 67 . 1 1 8 8 ALA CB C 13 19.299 0.057 . 1 . . . . 8 ALA CB . 25721 1 68 . 1 1 8 8 ALA N N 15 123.525 0.017 . 1 . . . . 8 ALA N . 25721 1 69 . 1 1 9 9 GLY H H 1 8.402 0.001 . 1 . . . . 9 GLY H . 25721 1 70 . 1 1 9 9 GLY HA2 H 1 3.928 0.001 . 1 . . . . 9 GLY QA . 25721 1 71 . 1 1 9 9 GLY HA3 H 1 3.928 0.001 . 1 . . . . 9 GLY QA . 25721 1 72 . 1 1 9 9 GLY C C 13 173.662 0.000 . 1 . . . . 9 GLY C . 25721 1 73 . 1 1 9 9 GLY CA C 13 45.086 0.071 . 1 . . . . 9 GLY CA . 25721 1 74 . 1 1 9 9 GLY N N 15 108.455 0.008 . 1 . . . . 9 GLY N . 25721 1 75 . 1 1 10 10 GLU H H 1 8.207 0.003 . 1 . . . . 10 GLU H . 25721 1 76 . 1 1 10 10 GLU HA H 1 4.588 0.003 . 1 . . . . 10 GLU HA . 25721 1 77 . 1 1 10 10 GLU HB2 H 1 1.877 0.001 . 2 . . . . 10 GLU HB2 . 25721 1 78 . 1 1 10 10 GLU HB3 H 1 1.992 0.064 . 2 . . . . 10 GLU HB3 . 25721 1 79 . 1 1 10 10 GLU HG2 H 1 2.261 0.003 . 1 . . . . 10 GLU QG . 25721 1 80 . 1 1 10 10 GLU HG3 H 1 2.261 0.003 . 1 . . . . 10 GLU QG . 25721 1 81 . 1 1 10 10 GLU C C 13 176.692 0.000 . 1 . . . . 10 GLU C . 25721 1 82 . 1 1 10 10 GLU CA C 13 54.228 0.048 . 1 . . . . 10 GLU CA . 25721 1 83 . 1 1 10 10 GLU CB C 13 29.708 0.091 . 1 . . . . 10 GLU CB . 25721 1 84 . 1 1 10 10 GLU CG C 13 35.893 0.016 . 1 . . . . 10 GLU CG . 25721 1 85 . 1 1 10 10 GLU N N 15 121.486 0.037 . 1 . . . . 10 GLU N . 25721 1 86 . 1 1 11 11 PRO HA H 1 4.459 0.009 . 1 . . . . 11 PRO HA . 25721 1 87 . 1 1 11 11 PRO HB2 H 1 2.167 0.001 . 2 . . . . 11 PRO HB2 . 25721 1 88 . 1 1 11 11 PRO HB3 H 1 1.892 0.066 . 2 . . . . 11 PRO HB3 . 25721 1 89 . 1 1 11 11 PRO HG2 H 1 2.005 0.000 . 2 . . . . 11 PRO HG2 . 25721 1 90 . 1 1 11 11 PRO HG3 H 1 1.931 0.002 . 2 . . . . 11 PRO HG3 . 25721 1 91 . 1 1 11 11 PRO HD2 H 1 3.804 0.002 . 2 . . . . 11 PRO HD2 . 25721 1 92 . 1 1 11 11 PRO HD3 H 1 3.691 0.002 . 2 . . . . 11 PRO HD3 . 25721 1 93 . 1 1 11 11 PRO CA C 13 63.317 0.178 . 1 . . . . 11 PRO CA . 25721 1 94 . 1 1 11 11 PRO CB C 13 31.937 0.146 . 1 . . . . 11 PRO CB . 25721 1 95 . 1 1 11 11 PRO CG C 13 27.357 0.196 . 1 . . . . 11 PRO CG . 25721 1 96 . 1 1 11 11 PRO CD C 13 50.520 0.197 . 1 . . . . 11 PRO CD . 25721 1 97 . 1 1 12 12 SER H H 1 8.720 0.008 . 1 . . . . 12 SER H . 25721 1 98 . 1 1 12 12 SER HA H 1 4.460 0.001 . 1 . . . . 12 SER HA . 25721 1 99 . 1 1 12 12 SER HB2 H 1 3.945 0.000 . 2 . . . . 12 SER HB2 . 25721 1 100 . 1 1 12 12 SER HB3 H 1 4.113 0.000 . 2 . . . . 12 SER HB3 . 25721 1 101 . 1 1 12 12 SER CA C 13 57.731 0.073 . 1 . . . . 12 SER CA . 25721 1 102 . 1 1 12 12 SER CB C 13 64.616 0.127 . 1 . . . . 12 SER CB . 25721 1 103 . 1 1 12 12 SER N N 15 117.136 0.025 . 1 . . . . 12 SER N . 25721 1 104 . 1 1 13 13 GLN H H 1 8.659 0.004 . 1 . . . . 13 GLN H . 25721 1 105 . 1 1 13 13 GLN HA H 1 4.099 0.002 . 1 . . . . 13 GLN HA . 25721 1 106 . 1 1 13 13 GLN HB2 H 1 2.065 0.002 . 1 . . . . 13 GLN QB . 25721 1 107 . 1 1 13 13 GLN HB3 H 1 2.065 0.002 . 1 . . . . 13 GLN QB . 25721 1 108 . 1 1 13 13 GLN HG2 H 1 2.363 0.005 . 1 . . . . 13 GLN QG . 25721 1 109 . 1 1 13 13 GLN HG3 H 1 2.363 0.005 . 1 . . . . 13 GLN QG . 25721 1 110 . 1 1 13 13 GLN HE21 H 1 6.766 0.000 . 2 . . . . 13 GLN HE21 . 25721 1 111 . 1 1 13 13 GLN HE22 H 1 7.635 0.000 . 2 . . . . 13 GLN HE22 . 25721 1 112 . 1 1 13 13 GLN C C 13 176.881 0.000 . 1 . . . . 13 GLN C . 25721 1 113 . 1 1 13 13 GLN CA C 13 57.807 0.035 . 1 . . . . 13 GLN CA . 25721 1 114 . 1 1 13 13 GLN CB C 13 28.694 0.097 . 1 . . . . 13 GLN CB . 25721 1 115 . 1 1 13 13 GLN CG C 13 33.851 0.050 . 1 . . . . 13 GLN CG . 25721 1 116 . 1 1 13 13 GLN N N 15 121.627 0.040 . 1 . . . . 13 GLN N . 25721 1 117 . 1 1 13 13 GLN NE2 N 15 112.535 0.003 . 1 . . . . 13 GLN NE2 . 25721 1 118 . 1 1 14 14 ALA H H 1 8.241 0.002 . 1 . . . . 14 ALA H . 25721 1 119 . 1 1 14 14 ALA HA H 1 4.195 0.003 . 1 . . . . 14 ALA HA . 25721 1 120 . 1 1 14 14 ALA HB1 H 1 1.349 0.002 . 1 . . . . 14 ALA HB . 25721 1 121 . 1 1 14 14 ALA HB2 H 1 1.349 0.002 . 1 . . . . 14 ALA HB . 25721 1 122 . 1 1 14 14 ALA HB3 H 1 1.349 0.002 . 1 . . . . 14 ALA HB . 25721 1 123 . 1 1 14 14 ALA C C 13 179.213 0.000 . 1 . . . . 14 ALA C . 25721 1 124 . 1 1 14 14 ALA CA C 13 53.976 0.029 . 1 . . . . 14 ALA CA . 25721 1 125 . 1 1 14 14 ALA CB C 13 18.619 0.072 . 1 . . . . 14 ALA CB . 25721 1 126 . 1 1 14 14 ALA N N 15 122.424 0.021 . 1 . . . . 14 ALA N . 25721 1 127 . 1 1 15 15 ASP H H 1 8.023 0.002 . 1 . . . . 15 ASP H . 25721 1 128 . 1 1 15 15 ASP HA H 1 4.474 0.005 . 1 . . . . 15 ASP HA . 25721 1 129 . 1 1 15 15 ASP HB2 H 1 2.776 0.002 . 2 . . . . 15 ASP HB2 . 25721 1 130 . 1 1 15 15 ASP HB3 H 1 2.684 0.002 . 2 . . . . 15 ASP HB3 . 25721 1 131 . 1 1 15 15 ASP C C 13 178.019 0.000 . 1 . . . . 15 ASP C . 25721 1 132 . 1 1 15 15 ASP CA C 13 55.575 0.099 . 1 . . . . 15 ASP CA . 25721 1 133 . 1 1 15 15 ASP CB C 13 40.517 0.097 . 1 . . . . 15 ASP CB . 25721 1 134 . 1 1 15 15 ASP N N 15 120.282 0.024 . 1 . . . . 15 ASP N . 25721 1 135 . 1 1 16 16 LEU HA H 1 3.983 0.003 . 1 . . . . 16 LEU HA . 25721 1 136 . 1 1 16 16 LEU HB2 H 1 1.814 0.001 . 2 . . . . 16 LEU HB2 . 25721 1 137 . 1 1 16 16 LEU HB3 H 1 1.337 0.004 . 2 . . . . 16 LEU HB3 . 25721 1 138 . 1 1 16 16 LEU HG H 1 1.667 0.015 . 1 . . . . 16 LEU HG . 25721 1 139 . 1 1 16 16 LEU HD11 H 1 0.854 0.002 . 2 . . . . 16 LEU QD1 . 25721 1 140 . 1 1 16 16 LEU HD12 H 1 0.854 0.002 . 2 . . . . 16 LEU QD1 . 25721 1 141 . 1 1 16 16 LEU HD13 H 1 0.854 0.002 . 2 . . . . 16 LEU QD1 . 25721 1 142 . 1 1 16 16 LEU HD21 H 1 0.786 0.002 . 2 . . . . 16 LEU QD2 . 25721 1 143 . 1 1 16 16 LEU HD22 H 1 0.786 0.002 . 2 . . . . 16 LEU QD2 . 25721 1 144 . 1 1 16 16 LEU HD23 H 1 0.786 0.002 . 2 . . . . 16 LEU QD2 . 25721 1 145 . 1 1 16 16 LEU CA C 13 57.669 0.038 . 1 . . . . 16 LEU CA . 25721 1 146 . 1 1 16 16 LEU CB C 13 41.897 0.031 . 1 . . . . 16 LEU CB . 25721 1 147 . 1 1 16 16 LEU CG C 13 26.895 0.061 . 1 . . . . 16 LEU CG . 25721 1 148 . 1 1 16 16 LEU CD1 C 13 25.174 0.079 . 1 . . . . 16 LEU CD1 . 25721 1 149 . 1 1 16 16 LEU CD2 C 13 24.139 0.056 . 1 . . . . 16 LEU CD2 . 25721 1 150 . 1 1 17 17 ASP H H 1 8.289 0.003 . 1 . . . . 17 ASP H . 25721 1 151 . 1 1 17 17 ASP HA H 1 4.233 0.002 . 1 . . . . 17 ASP HA . 25721 1 152 . 1 1 17 17 ASP HB2 H 1 2.723 0.146 . 2 . . . . 17 ASP HB2 . 25721 1 153 . 1 1 17 17 ASP HB3 H 1 2.696 0.016 . 2 . . . . 17 ASP HB3 . 25721 1 154 . 1 1 17 17 ASP C C 13 178.473 0.000 . 1 . . . . 17 ASP C . 25721 1 155 . 1 1 17 17 ASP CA C 13 58.021 0.063 . 1 . . . . 17 ASP CA . 25721 1 156 . 1 1 17 17 ASP CB C 13 41.405 0.036 . 1 . . . . 17 ASP CB . 25721 1 157 . 1 1 17 17 ASP N N 15 119.313 0.017 . 1 . . . . 17 ASP N . 25721 1 158 . 1 1 18 18 ALA H H 1 7.833 0.003 . 1 . . . . 18 ALA H . 25721 1 159 . 1 1 18 18 ALA HA H 1 4.117 0.004 . 1 . . . . 18 ALA HA . 25721 1 160 . 1 1 18 18 ALA HB1 H 1 1.478 0.002 . 1 . . . . 18 ALA HB . 25721 1 161 . 1 1 18 18 ALA HB2 H 1 1.478 0.002 . 1 . . . . 18 ALA HB . 25721 1 162 . 1 1 18 18 ALA HB3 H 1 1.478 0.002 . 1 . . . . 18 ALA HB . 25721 1 163 . 1 1 18 18 ALA C C 13 180.901 0.000 . 1 . . . . 18 ALA C . 25721 1 164 . 1 1 18 18 ALA CA C 13 54.872 0.111 . 1 . . . . 18 ALA CA . 25721 1 165 . 1 1 18 18 ALA CB C 13 18.227 0.065 . 1 . . . . 18 ALA CB . 25721 1 166 . 1 1 18 18 ALA N N 15 121.075 0.022 . 1 . . . . 18 ALA N . 25721 1 167 . 1 1 19 19 LEU H H 1 7.969 0.005 . 1 . . . . 19 LEU H . 25721 1 168 . 1 1 19 19 LEU HA H 1 3.930 0.004 . 1 . . . . 19 LEU HA . 25721 1 169 . 1 1 19 19 LEU HB2 H 1 1.718 0.005 . 2 . . . . 19 LEU HB2 . 25721 1 170 . 1 1 19 19 LEU HB3 H 1 1.748 0.001 . 2 . . . . 19 LEU HB3 . 25721 1 171 . 1 1 19 19 LEU HG H 1 1.567 0.004 . 1 . . . . 19 LEU HG . 25721 1 172 . 1 1 19 19 LEU HD11 H 1 0.804 0.001 . 2 . . . . 19 LEU QD1 . 25721 1 173 . 1 1 19 19 LEU HD12 H 1 0.804 0.001 . 2 . . . . 19 LEU QD1 . 25721 1 174 . 1 1 19 19 LEU HD13 H 1 0.804 0.001 . 2 . . . . 19 LEU QD1 . 25721 1 175 . 1 1 19 19 LEU HD21 H 1 0.727 0.001 . 2 . . . . 19 LEU QD2 . 25721 1 176 . 1 1 19 19 LEU HD22 H 1 0.727 0.001 . 2 . . . . 19 LEU QD2 . 25721 1 177 . 1 1 19 19 LEU HD23 H 1 0.727 0.001 . 2 . . . . 19 LEU QD2 . 25721 1 178 . 1 1 19 19 LEU C C 13 178.376 0.000 . 1 . . . . 19 LEU C . 25721 1 179 . 1 1 19 19 LEU CA C 13 58.709 0.022 . 1 . . . . 19 LEU CA . 25721 1 180 . 1 1 19 19 LEU CB C 13 42.297 0.072 . 1 . . . . 19 LEU CB . 25721 1 181 . 1 1 19 19 LEU CG C 13 26.781 0.266 . 1 . . . . 19 LEU CG . 25721 1 182 . 1 1 19 19 LEU CD1 C 13 26.391 0.124 . 1 . . . . 19 LEU CD1 . 25721 1 183 . 1 1 19 19 LEU CD2 C 13 25.239 0.139 . 1 . . . . 19 LEU CD2 . 25721 1 184 . 1 1 19 19 LEU N N 15 122.030 0.030 . 1 . . . . 19 LEU N . 25721 1 185 . 1 1 20 20 LEU H H 1 8.456 0.002 . 1 . . . . 20 LEU H . 25721 1 186 . 1 1 20 20 LEU HA H 1 3.699 0.004 . 1 . . . . 20 LEU HA . 25721 1 187 . 1 1 20 20 LEU HB2 H 1 0.944 0.001 . 2 . . . . 20 LEU HB2 . 25721 1 188 . 1 1 20 20 LEU HB3 H 1 1.775 0.002 . 2 . . . . 20 LEU HB3 . 25721 1 189 . 1 1 20 20 LEU HG H 1 1.520 0.006 . 1 . . . . 20 LEU HG . 25721 1 190 . 1 1 20 20 LEU HD11 H 1 0.434 0.001 . 2 . . . . 20 LEU QD1 . 25721 1 191 . 1 1 20 20 LEU HD12 H 1 0.434 0.001 . 2 . . . . 20 LEU QD1 . 25721 1 192 . 1 1 20 20 LEU HD13 H 1 0.434 0.001 . 2 . . . . 20 LEU QD1 . 25721 1 193 . 1 1 20 20 LEU HD21 H 1 -0.089 0.002 . 2 . . . . 20 LEU QD2 . 25721 1 194 . 1 1 20 20 LEU HD22 H 1 -0.089 0.002 . 2 . . . . 20 LEU QD2 . 25721 1 195 . 1 1 20 20 LEU HD23 H 1 -0.089 0.002 . 2 . . . . 20 LEU QD2 . 25721 1 196 . 1 1 20 20 LEU C C 13 179.732 0.000 . 1 . . . . 20 LEU C . 25721 1 197 . 1 1 20 20 LEU CA C 13 58.295 0.051 . 1 . . . . 20 LEU CA . 25721 1 198 . 1 1 20 20 LEU CB C 13 39.810 0.063 . 1 . . . . 20 LEU CB . 25721 1 199 . 1 1 20 20 LEU CG C 13 26.746 0.140 . 1 . . . . 20 LEU CG . 25721 1 200 . 1 1 20 20 LEU CD1 C 13 26.129 0.332 . 1 . . . . 20 LEU CD1 . 25721 1 201 . 1 1 20 20 LEU CD2 C 13 21.851 0.018 . 1 . . . . 20 LEU CD2 . 25721 1 202 . 1 1 20 20 LEU N N 15 119.076 0.021 . 1 . . . . 20 LEU N . 25721 1 203 . 1 1 21 21 SER H H 1 8.226 0.004 . 1 . . . . 21 SER H . 25721 1 204 . 1 1 21 21 SER HA H 1 4.184 0.002 . 1 . . . . 21 SER HA . 25721 1 205 . 1 1 21 21 SER HB2 H 1 4.021 0.001 . 2 . . . . 21 SER HB2 . 25721 1 206 . 1 1 21 21 SER HB3 H 1 3.934 0.002 . 2 . . . . 21 SER HB3 . 25721 1 207 . 1 1 21 21 SER CA C 13 62.452 0.061 . 1 . . . . 21 SER CA . 25721 1 208 . 1 1 21 21 SER CB C 13 62.682 0.037 . 1 . . . . 21 SER CB . 25721 1 209 . 1 1 21 21 SER N N 15 115.595 0.033 . 1 . . . . 21 SER N . 25721 1 210 . 1 1 22 22 ALA H H 1 7.972 0.002 . 1 . . . . 22 ALA H . 25721 1 211 . 1 1 22 22 ALA HA H 1 4.095 0.007 . 1 . . . . 22 ALA HA . 25721 1 212 . 1 1 22 22 ALA HB1 H 1 1.477 0.000 . 1 . . . . 22 ALA HB . 25721 1 213 . 1 1 22 22 ALA HB2 H 1 1.477 0.000 . 1 . . . . 22 ALA HB . 25721 1 214 . 1 1 22 22 ALA HB3 H 1 1.477 0.000 . 1 . . . . 22 ALA HB . 25721 1 215 . 1 1 22 22 ALA C C 13 180.215 0.000 . 1 . . . . 22 ALA C . 25721 1 216 . 1 1 22 22 ALA CA C 13 55.336 0.058 . 1 . . . . 22 ALA CA . 25721 1 217 . 1 1 22 22 ALA CB C 13 18.401 0.000 . 1 . . . . 22 ALA CB . 25721 1 218 . 1 1 22 22 ALA N N 15 123.396 0.030 . 1 . . . . 22 ALA N . 25721 1 219 . 1 1 23 23 VAL H H 1 8.370 0.002 . 1 . . . . 23 VAL H . 25721 1 220 . 1 1 23 23 VAL HA H 1 4.215 0.007 . 1 . . . . 23 VAL HA . 25721 1 221 . 1 1 23 23 VAL HB H 1 2.382 0.004 . 1 . . . . 23 VAL HB . 25721 1 222 . 1 1 23 23 VAL HG11 H 1 1.000 0.002 . 2 . . . . 23 VAL QG1 . 25721 1 223 . 1 1 23 23 VAL HG12 H 1 1.000 0.002 . 2 . . . . 23 VAL QG1 . 25721 1 224 . 1 1 23 23 VAL HG13 H 1 1.000 0.002 . 2 . . . . 23 VAL QG1 . 25721 1 225 . 1 1 23 23 VAL HG21 H 1 1.062 0.021 . 2 . . . . 23 VAL QG2 . 25721 1 226 . 1 1 23 23 VAL HG22 H 1 1.062 0.021 . 2 . . . . 23 VAL QG2 . 25721 1 227 . 1 1 23 23 VAL HG23 H 1 1.062 0.021 . 2 . . . . 23 VAL QG2 . 25721 1 228 . 1 1 23 23 VAL C C 13 180.140 0.000 . 1 . . . . 23 VAL C . 25721 1 229 . 1 1 23 23 VAL CA C 13 65.405 0.045 . 1 . . . . 23 VAL CA . 25721 1 230 . 1 1 23 23 VAL CB C 13 32.167 0.083 . 1 . . . . 23 VAL CB . 25721 1 231 . 1 1 23 23 VAL CG1 C 13 23.498 0.014 . 1 . . . . 23 VAL CG1 . 25721 1 232 . 1 1 23 23 VAL CG2 C 13 21.625 0.032 . 1 . . . . 23 VAL CG2 . 25721 1 233 . 1 1 23 23 VAL N N 15 119.528 0.017 . 1 . . . . 23 VAL N . 25721 1 234 . 1 1 24 24 ARG H H 1 8.571 0.002 . 1 . . . . 24 ARG H . 25721 1 235 . 1 1 24 24 ARG HA H 1 3.919 0.005 . 1 . . . . 24 ARG HA . 25721 1 236 . 1 1 24 24 ARG HB2 H 1 2.030 0.000 . 2 . . . . 24 ARG HB2 . 25721 1 237 . 1 1 24 24 ARG HB3 H 1 2.234 0.001 . 2 . . . . 24 ARG HB3 . 25721 1 238 . 1 1 24 24 ARG HG2 H 1 1.720 0.000 . 2 . . . . 24 ARG HG2 . 25721 1 239 . 1 1 24 24 ARG HG3 H 1 1.641 0.000 . 2 . . . . 24 ARG HG3 . 25721 1 240 . 1 1 24 24 ARG HD2 H 1 3.169 0.003 . 2 . . . . 24 ARG HD2 . 25721 1 241 . 1 1 24 24 ARG HD3 H 1 3.052 0.002 . 2 . . . . 24 ARG HD3 . 25721 1 242 . 1 1 24 24 ARG HE H 1 7.175 0.000 . 1 . . . . 24 ARG HE . 25721 1 243 . 1 1 24 24 ARG C C 13 177.204 0.000 . 1 . . . . 24 ARG C . 25721 1 244 . 1 1 24 24 ARG CA C 13 59.427 0.044 . 1 . . . . 24 ARG CA . 25721 1 245 . 1 1 24 24 ARG CB C 13 29.838 0.061 . 1 . . . . 24 ARG CB . 25721 1 246 . 1 1 24 24 ARG CG C 13 26.531 0.220 . 1 . . . . 24 ARG CG . 25721 1 247 . 1 1 24 24 ARG CD C 13 43.235 0.053 . 1 . . . . 24 ARG CD . 25721 1 248 . 1 1 24 24 ARG N N 15 122.567 0.020 . 1 . . . . 24 ARG N . 25721 1 249 . 1 1 24 24 ARG NE N 15 84.981 0.018 . 1 . . . . 24 ARG NE . 25721 1 250 . 1 1 25 25 ASP H H 1 8.064 0.003 . 1 . . . . 25 ASP H . 25721 1 251 . 1 1 25 25 ASP HA H 1 4.710 0.001 . 1 . . . . 25 ASP HA . 25721 1 252 . 1 1 25 25 ASP HB2 H 1 2.927 0.001 . 2 . . . . 25 ASP HB2 . 25721 1 253 . 1 1 25 25 ASP HB3 H 1 2.669 0.001 . 2 . . . . 25 ASP HB3 . 25721 1 254 . 1 1 25 25 ASP C C 13 175.613 0.000 . 1 . . . . 25 ASP C . 25721 1 255 . 1 1 25 25 ASP CA C 13 54.134 0.074 . 1 . . . . 25 ASP CA . 25721 1 256 . 1 1 25 25 ASP CB C 13 40.693 0.050 . 1 . . . . 25 ASP CB . 25721 1 257 . 1 1 25 25 ASP N N 15 115.555 0.024 . 1 . . . . 25 ASP N . 25721 1 258 . 1 1 26 26 ASN H H 1 7.852 0.003 . 1 . . . . 26 ASN H . 25721 1 259 . 1 1 26 26 ASN HA H 1 4.474 0.003 . 1 . . . . 26 ASN HA . 25721 1 260 . 1 1 26 26 ASN HB2 H 1 2.925 0.005 . 2 . . . . 26 ASN HB2 . 25721 1 261 . 1 1 26 26 ASN HB3 H 1 3.130 0.002 . 2 . . . . 26 ASN HB3 . 25721 1 262 . 1 1 26 26 ASN HD21 H 1 7.548 0.000 . 2 . . . . 26 ASN HD21 . 25721 1 263 . 1 1 26 26 ASN HD22 H 1 6.948 0.000 . 2 . . . . 26 ASN HD22 . 25721 1 264 . 1 1 26 26 ASN C C 13 174.935 0.000 . 1 . . . . 26 ASN C . 25721 1 265 . 1 1 26 26 ASN CA C 13 55.204 0.063 . 1 . . . . 26 ASN CA . 25721 1 266 . 1 1 26 26 ASN CB C 13 37.405 0.069 . 1 . . . . 26 ASN CB . 25721 1 267 . 1 1 26 26 ASN N N 15 113.668 0.030 . 1 . . . . 26 ASN N . 25721 1 268 . 1 1 26 26 ASN ND2 N 15 113.404 0.004 . 1 . . . . 26 ASN ND2 . 25721 1 269 . 1 1 27 27 ARG H H 1 8.687 0.007 . 1 . . . . 27 ARG H . 25721 1 270 . 1 1 27 27 ARG HA H 1 4.288 0.003 . 1 . . . . 27 ARG HA . 25721 1 271 . 1 1 27 27 ARG HB2 H 1 1.953 0.003 . 1 . . . . 27 ARG QB . 25721 1 272 . 1 1 27 27 ARG HB3 H 1 1.953 0.003 . 1 . . . . 27 ARG QB . 25721 1 273 . 1 1 27 27 ARG HG2 H 1 1.657 0.009 . 1 . . . . 27 ARG QG . 25721 1 274 . 1 1 27 27 ARG HG3 H 1 1.657 0.009 . 1 . . . . 27 ARG QG . 25721 1 275 . 1 1 27 27 ARG HD2 H 1 3.311 0.002 . 2 . . . . 27 ARG HD2 . 25721 1 276 . 1 1 27 27 ARG HD3 H 1 3.238 0.003 . 2 . . . . 27 ARG HD3 . 25721 1 277 . 1 1 27 27 ARG HE H 1 7.661 0.002 . 1 . . . . 27 ARG HE . 25721 1 278 . 1 1 27 27 ARG C C 13 175.970 0.000 . 1 . . . . 27 ARG C . 25721 1 279 . 1 1 27 27 ARG CA C 13 57.585 0.054 . 1 . . . . 27 ARG CA . 25721 1 280 . 1 1 27 27 ARG CB C 13 31.338 0.065 . 1 . . . . 27 ARG CB . 25721 1 281 . 1 1 27 27 ARG CG C 13 29.080 0.095 . 1 . . . . 27 ARG CG . 25721 1 282 . 1 1 27 27 ARG CD C 13 43.134 0.034 . 1 . . . . 27 ARG CD . 25721 1 283 . 1 1 27 27 ARG N N 15 117.077 0.023 . 1 . . . . 27 ARG N . 25721 1 284 . 1 1 27 27 ARG NE N 15 84.718 0.008 . 1 . . . . 27 ARG NE . 25721 1 285 . 1 1 28 28 LEU H H 1 7.093 0.004 . 1 . . . . 28 LEU H . 25721 1 286 . 1 1 28 28 LEU HA H 1 4.623 0.005 . 1 . . . . 28 LEU HA . 25721 1 287 . 1 1 28 28 LEU HB2 H 1 1.234 0.002 . 2 . . . . 28 LEU HB2 . 25721 1 288 . 1 1 28 28 LEU HB3 H 1 1.433 0.001 . 2 . . . . 28 LEU HB3 . 25721 1 289 . 1 1 28 28 LEU HG H 1 1.528 0.000 . 1 . . . . 28 LEU HG . 25721 1 290 . 1 1 28 28 LEU HD11 H 1 0.790 0.000 . 2 . . . . 28 LEU QD1 . 25721 1 291 . 1 1 28 28 LEU HD12 H 1 0.790 0.000 . 2 . . . . 28 LEU QD1 . 25721 1 292 . 1 1 28 28 LEU HD13 H 1 0.790 0.000 . 2 . . . . 28 LEU QD1 . 25721 1 293 . 1 1 28 28 LEU HD21 H 1 0.770 0.015 . 2 . . . . 28 LEU QD2 . 25721 1 294 . 1 1 28 28 LEU HD22 H 1 0.770 0.015 . 2 . . . . 28 LEU QD2 . 25721 1 295 . 1 1 28 28 LEU HD23 H 1 0.770 0.015 . 2 . . . . 28 LEU QD2 . 25721 1 296 . 1 1 28 28 LEU CA C 13 53.312 0.058 . 1 . . . . 28 LEU CA . 25721 1 297 . 1 1 28 28 LEU CB C 13 46.658 0.065 . 1 . . . . 28 LEU CB . 25721 1 298 . 1 1 28 28 LEU CG C 13 26.535 0.000 . 1 . . . . 28 LEU CG . 25721 1 299 . 1 1 28 28 LEU CD2 C 13 25.187 0.035 . 1 . . . . 28 LEU CD2 . 25721 1 300 . 1 1 28 28 LEU N N 15 119.134 0.023 . 1 . . . . 28 LEU N . 25721 1 301 . 1 1 29 29 SER H H 1 8.874 0.006 . 1 . . . . 29 SER H . 25721 1 302 . 1 1 29 29 SER HA H 1 4.515 0.005 . 1 . . . . 29 SER HA . 25721 1 303 . 1 1 29 29 SER HB2 H 1 4.414 0.000 . 2 . . . . 29 SER HB2 . 25721 1 304 . 1 1 29 29 SER HB3 H 1 3.967 0.001 . 2 . . . . 29 SER HB3 . 25721 1 305 . 1 1 29 29 SER C C 13 174.806 0.000 . 1 . . . . 29 SER C . 25721 1 306 . 1 1 29 29 SER CA C 13 56.872 0.048 . 1 . . . . 29 SER CA . 25721 1 307 . 1 1 29 29 SER CB C 13 65.078 0.043 . 1 . . . . 29 SER CB . 25721 1 308 . 1 1 29 29 SER N N 15 119.530 0.055 . 1 . . . . 29 SER N . 25721 1 309 . 1 1 30 30 ILE H H 1 8.930 0.002 . 1 . . . . 30 ILE H . 25721 1 310 . 1 1 30 30 ILE HA H 1 3.557 0.007 . 1 . . . . 30 ILE HA . 25721 1 311 . 1 1 30 30 ILE HB H 1 1.899 0.002 . 1 . . . . 30 ILE HB . 25721 1 312 . 1 1 30 30 ILE HG12 H 1 1.159 0.002 . 2 . . . . 30 ILE HG12 . 25721 1 313 . 1 1 30 30 ILE HG13 H 1 1.809 0.002 . 2 . . . . 30 ILE HG13 . 25721 1 314 . 1 1 30 30 ILE HG21 H 1 0.875 0.001 . 1 . . . . 30 ILE QG2 . 25721 1 315 . 1 1 30 30 ILE HG22 H 1 0.875 0.001 . 1 . . . . 30 ILE QG2 . 25721 1 316 . 1 1 30 30 ILE HG23 H 1 0.875 0.001 . 1 . . . . 30 ILE QG2 . 25721 1 317 . 1 1 30 30 ILE HD11 H 1 0.887 0.004 . 1 . . . . 30 ILE QD1 . 25721 1 318 . 1 1 30 30 ILE HD12 H 1 0.887 0.004 . 1 . . . . 30 ILE QD1 . 25721 1 319 . 1 1 30 30 ILE HD13 H 1 0.887 0.004 . 1 . . . . 30 ILE QD1 . 25721 1 320 . 1 1 30 30 ILE C C 13 177.498 0.000 . 1 . . . . 30 ILE C . 25721 1 321 . 1 1 30 30 ILE CA C 13 65.596 0.032 . 1 . . . . 30 ILE CA . 25721 1 322 . 1 1 30 30 ILE CB C 13 37.066 0.068 . 1 . . . . 30 ILE CB . 25721 1 323 . 1 1 30 30 ILE CG1 C 13 29.598 0.055 . 1 . . . . 30 ILE CG1 . 25721 1 324 . 1 1 30 30 ILE CG2 C 13 17.944 0.020 . 1 . . . . 30 ILE CG2 . 25721 1 325 . 1 1 30 30 ILE CD1 C 13 12.936 0.049 . 1 . . . . 30 ILE CD1 . 25721 1 326 . 1 1 30 30 ILE N N 15 121.834 0.016 . 1 . . . . 30 ILE N . 25721 1 327 . 1 1 31 31 GLU H H 1 8.662 0.002 . 1 . . . . 31 GLU H . 25721 1 328 . 1 1 31 31 GLU HA H 1 3.855 0.003 . 1 . . . . 31 GLU HA . 25721 1 329 . 1 1 31 31 GLU HB2 H 1 2.005 0.004 . 2 . . . . 31 GLU HB2 . 25721 1 330 . 1 1 31 31 GLU HB3 H 1 1.916 0.003 . 2 . . . . 31 GLU HB3 . 25721 1 331 . 1 1 31 31 GLU HG2 H 1 2.346 0.002 . 2 . . . . 31 GLU HG2 . 25721 1 332 . 1 1 31 31 GLU HG3 H 1 2.244 0.001 . 2 . . . . 31 GLU HG3 . 25721 1 333 . 1 1 31 31 GLU C C 13 179.626 0.000 . 1 . . . . 31 GLU C . 25721 1 334 . 1 1 31 31 GLU CA C 13 60.485 0.064 . 1 . . . . 31 GLU CA . 25721 1 335 . 1 1 31 31 GLU CB C 13 29.049 0.098 . 1 . . . . 31 GLU CB . 25721 1 336 . 1 1 31 31 GLU CG C 13 36.927 0.018 . 1 . . . . 31 GLU CG . 25721 1 337 . 1 1 31 31 GLU N N 15 117.356 0.024 . 1 . . . . 31 GLU N . 25721 1 338 . 1 1 32 32 GLN H H 1 7.953 0.002 . 1 . . . . 32 GLN H . 25721 1 339 . 1 1 32 32 GLN HA H 1 4.014 0.003 . 1 . . . . 32 GLN HA . 25721 1 340 . 1 1 32 32 GLN HB2 H 1 2.257 0.002 . 2 . . . . 32 GLN HB2 . 25721 1 341 . 1 1 32 32 GLN HB3 H 1 1.889 0.002 . 2 . . . . 32 GLN HB3 . 25721 1 342 . 1 1 32 32 GLN HG2 H 1 2.389 0.001 . 1 . . . . 32 GLN QG . 25721 1 343 . 1 1 32 32 GLN HG3 H 1 2.389 0.001 . 1 . . . . 32 GLN QG . 25721 1 344 . 1 1 32 32 GLN HE21 H 1 6.868 0.000 . 2 . . . . 32 GLN HE21 . 25721 1 345 . 1 1 32 32 GLN HE22 H 1 7.495 0.000 . 2 . . . . 32 GLN HE22 . 25721 1 346 . 1 1 32 32 GLN C C 13 179.031 0.000 . 1 . . . . 32 GLN C . 25721 1 347 . 1 1 32 32 GLN CA C 13 58.477 0.050 . 1 . . . . 32 GLN CA . 25721 1 348 . 1 1 32 32 GLN CB C 13 29.113 0.111 . 1 . . . . 32 GLN CB . 25721 1 349 . 1 1 32 32 GLN CG C 13 34.530 0.015 . 1 . . . . 32 GLN CG . 25721 1 350 . 1 1 32 32 GLN N N 15 118.762 0.023 . 1 . . . . 32 GLN N . 25721 1 351 . 1 1 32 32 GLN NE2 N 15 111.655 0.008 . 1 . . . . 32 GLN NE2 . 25721 1 352 . 1 1 33 33 ALA H H 1 8.471 0.003 . 1 . . . . 33 ALA H . 25721 1 353 . 1 1 33 33 ALA HA H 1 3.896 0.003 . 1 . . . . 33 ALA HA . 25721 1 354 . 1 1 33 33 ALA HB1 H 1 1.322 0.001 . 1 . . . . 33 ALA HB . 25721 1 355 . 1 1 33 33 ALA HB2 H 1 1.322 0.001 . 1 . . . . 33 ALA HB . 25721 1 356 . 1 1 33 33 ALA HB3 H 1 1.322 0.001 . 1 . . . . 33 ALA HB . 25721 1 357 . 1 1 33 33 ALA C C 13 178.826 0.000 . 1 . . . . 33 ALA C . 25721 1 358 . 1 1 33 33 ALA CA C 13 55.402 0.027 . 1 . . . . 33 ALA CA . 25721 1 359 . 1 1 33 33 ALA CB C 13 18.986 0.037 . 1 . . . . 33 ALA CB . 25721 1 360 . 1 1 33 33 ALA N N 15 122.866 0.033 . 1 . . . . 33 ALA N . 25721 1 361 . 1 1 34 34 VAL H H 1 8.503 0.003 . 1 . . . . 34 VAL H . 25721 1 362 . 1 1 34 34 VAL HA H 1 3.333 0.003 . 1 . . . . 34 VAL HA . 25721 1 363 . 1 1 34 34 VAL HB H 1 2.172 0.000 . 1 . . . . 34 VAL HB . 25721 1 364 . 1 1 34 34 VAL HG11 H 1 0.929 0.002 . 2 . . . . 34 VAL QG1 . 25721 1 365 . 1 1 34 34 VAL HG12 H 1 0.929 0.002 . 2 . . . . 34 VAL QG1 . 25721 1 366 . 1 1 34 34 VAL HG13 H 1 0.929 0.002 . 2 . . . . 34 VAL QG1 . 25721 1 367 . 1 1 34 34 VAL HG21 H 1 0.893 0.002 . 2 . . . . 34 VAL QG2 . 25721 1 368 . 1 1 34 34 VAL HG22 H 1 0.893 0.002 . 2 . . . . 34 VAL QG2 . 25721 1 369 . 1 1 34 34 VAL HG23 H 1 0.893 0.002 . 2 . . . . 34 VAL QG2 . 25721 1 370 . 1 1 34 34 VAL C C 13 179.370 0.000 . 1 . . . . 34 VAL C . 25721 1 371 . 1 1 34 34 VAL CA C 13 67.029 0.024 . 1 . . . . 34 VAL CA . 25721 1 372 . 1 1 34 34 VAL CB C 13 31.341 0.087 . 1 . . . . 34 VAL CB . 25721 1 373 . 1 1 34 34 VAL CG1 C 13 23.359 0.069 . 1 . . . . 34 VAL CG1 . 25721 1 374 . 1 1 34 34 VAL CG2 C 13 21.720 0.059 . 1 . . . . 34 VAL CG2 . 25721 1 375 . 1 1 34 34 VAL N N 15 116.040 0.026 . 1 . . . . 34 VAL N . 25721 1 376 . 1 1 35 35 THR H H 1 7.685 0.003 . 1 . . . . 35 THR H . 25721 1 377 . 1 1 35 35 THR HA H 1 3.947 0.003 . 1 . . . . 35 THR HA . 25721 1 378 . 1 1 35 35 THR HB H 1 4.290 0.004 . 1 . . . . 35 THR HB . 25721 1 379 . 1 1 35 35 THR HG21 H 1 1.269 0.004 . 1 . . . . 35 THR QG2 . 25721 1 380 . 1 1 35 35 THR HG22 H 1 1.269 0.004 . 1 . . . . 35 THR QG2 . 25721 1 381 . 1 1 35 35 THR HG23 H 1 1.269 0.004 . 1 . . . . 35 THR QG2 . 25721 1 382 . 1 1 35 35 THR C C 13 176.477 0.000 . 1 . . . . 35 THR C . 25721 1 383 . 1 1 35 35 THR CA C 13 66.330 0.092 . 1 . . . . 35 THR CA . 25721 1 384 . 1 1 35 35 THR CB C 13 68.678 0.070 . 1 . . . . 35 THR CB . 25721 1 385 . 1 1 35 35 THR CG2 C 13 21.873 0.037 . 1 . . . . 35 THR CG2 . 25721 1 386 . 1 1 35 35 THR N N 15 116.119 0.018 . 1 . . . . 35 THR N . 25721 1 387 . 1 1 36 36 LEU H H 1 7.561 0.002 . 1 . . . . 36 LEU H . 25721 1 388 . 1 1 36 36 LEU HA H 1 4.131 0.004 . 1 . . . . 36 LEU HA . 25721 1 389 . 1 1 36 36 LEU HB2 H 1 1.429 0.002 . 2 . . . . 36 LEU HB2 . 25721 1 390 . 1 1 36 36 LEU HB3 H 1 1.911 0.003 . 2 . . . . 36 LEU HB3 . 25721 1 391 . 1 1 36 36 LEU HG H 1 1.756 0.007 . 1 . . . . 36 LEU HG . 25721 1 392 . 1 1 36 36 LEU HD11 H 1 0.804 0.002 . 1 . . . . 36 LEU QD1 . 25721 1 393 . 1 1 36 36 LEU HD12 H 1 0.804 0.002 . 1 . . . . 36 LEU QD1 . 25721 1 394 . 1 1 36 36 LEU HD13 H 1 0.804 0.002 . 1 . . . . 36 LEU QD1 . 25721 1 395 . 1 1 36 36 LEU HD21 H 1 0.805 0.002 . 1 . . . . 36 LEU QD2 . 25721 1 396 . 1 1 36 36 LEU HD22 H 1 0.805 0.002 . 1 . . . . 36 LEU QD2 . 25721 1 397 . 1 1 36 36 LEU HD23 H 1 0.805 0.002 . 1 . . . . 36 LEU QD2 . 25721 1 398 . 1 1 36 36 LEU C C 13 177.976 0.000 . 1 . . . . 36 LEU C . 25721 1 399 . 1 1 36 36 LEU CA C 13 56.930 0.039 . 1 . . . . 36 LEU CA . 25721 1 400 . 1 1 36 36 LEU CB C 13 41.989 0.077 . 1 . . . . 36 LEU CB . 25721 1 401 . 1 1 36 36 LEU CG C 13 26.797 0.116 . 1 . . . . 36 LEU CG . 25721 1 402 . 1 1 36 36 LEU CD1 C 13 26.019 0.147 . 1 . . . . 36 LEU CD1 . 25721 1 403 . 1 1 36 36 LEU CD2 C 13 22.825 0.052 . 1 . . . . 36 LEU CD2 . 25721 1 404 . 1 1 36 36 LEU N N 15 121.060 0.022 . 1 . . . . 36 LEU N . 25721 1 405 . 1 1 37 37 LEU H H 1 7.440 0.002 . 1 . . . . 37 LEU H . 25721 1 406 . 1 1 37 37 LEU HA H 1 4.270 0.005 . 1 . . . . 37 LEU HA . 25721 1 407 . 1 1 37 37 LEU HB2 H 1 1.733 0.005 . 2 . . . . 37 LEU HB2 . 25721 1 408 . 1 1 37 37 LEU HB3 H 1 1.591 0.001 . 2 . . . . 37 LEU HB3 . 25721 1 409 . 1 1 37 37 LEU HG H 1 1.750 0.000 . 1 . . . . 37 LEU HG . 25721 1 410 . 1 1 37 37 LEU HD11 H 1 0.763 0.002 . 2 . . . . 37 LEU QD1 . 25721 1 411 . 1 1 37 37 LEU HD12 H 1 0.763 0.002 . 2 . . . . 37 LEU QD1 . 25721 1 412 . 1 1 37 37 LEU HD13 H 1 0.763 0.002 . 2 . . . . 37 LEU QD1 . 25721 1 413 . 1 1 37 37 LEU HD21 H 1 0.749 0.003 . 2 . . . . 37 LEU QD2 . 25721 1 414 . 1 1 37 37 LEU HD22 H 1 0.749 0.003 . 2 . . . . 37 LEU QD2 . 25721 1 415 . 1 1 37 37 LEU HD23 H 1 0.749 0.003 . 2 . . . . 37 LEU QD2 . 25721 1 416 . 1 1 37 37 LEU C C 13 176.826 0.000 . 1 . . . . 37 LEU C . 25721 1 417 . 1 1 37 37 LEU CA C 13 55.003 0.061 . 1 . . . . 37 LEU CA . 25721 1 418 . 1 1 37 37 LEU CB C 13 42.710 0.066 . 1 . . . . 37 LEU CB . 25721 1 419 . 1 1 37 37 LEU CG C 13 26.306 0.076 . 1 . . . . 37 LEU CG . 25721 1 420 . 1 1 37 37 LEU CD1 C 13 26.628 0.107 . 1 . . . . 37 LEU CD1 . 25721 1 421 . 1 1 37 37 LEU CD2 C 13 23.084 0.056 . 1 . . . . 37 LEU CD2 . 25721 1 422 . 1 1 37 37 LEU N N 15 117.457 0.021 . 1 . . . . 37 LEU N . 25721 1 423 . 1 1 38 38 THR H H 1 7.611 0.002 . 1 . . . . 38 THR H . 25721 1 424 . 1 1 38 38 THR HA H 1 4.548 0.003 . 1 . . . . 38 THR HA . 25721 1 425 . 1 1 38 38 THR HB H 1 4.220 0.002 . 1 . . . . 38 THR HB . 25721 1 426 . 1 1 38 38 THR HG21 H 1 1.253 0.003 . 1 . . . . 38 THR QG2 . 25721 1 427 . 1 1 38 38 THR HG22 H 1 1.253 0.003 . 1 . . . . 38 THR QG2 . 25721 1 428 . 1 1 38 38 THR HG23 H 1 1.253 0.003 . 1 . . . . 38 THR QG2 . 25721 1 429 . 1 1 38 38 THR CA C 13 60.441 0.049 . 1 . . . . 38 THR CA . 25721 1 430 . 1 1 38 38 THR CB C 13 69.923 0.032 . 1 . . . . 38 THR CB . 25721 1 431 . 1 1 38 38 THR CG2 C 13 20.941 0.072 . 1 . . . . 38 THR CG2 . 25721 1 432 . 1 1 38 38 THR N N 15 116.452 0.015 . 1 . . . . 38 THR N . 25721 1 433 . 1 1 39 39 PRO HA H 1 4.450 0.001 . 1 . . . . 39 PRO HA . 25721 1 434 . 1 1 39 39 PRO HB2 H 1 2.305 0.004 . 2 . . . . 39 PRO HB2 . 25721 1 435 . 1 1 39 39 PRO HB3 H 1 1.878 0.008 . 2 . . . . 39 PRO HB3 . 25721 1 436 . 1 1 39 39 PRO HG2 H 1 2.024 0.000 . 2 . . . . 39 PRO HG2 . 25721 1 437 . 1 1 39 39 PRO HG3 H 1 1.986 0.000 . 2 . . . . 39 PRO HG3 . 25721 1 438 . 1 1 39 39 PRO HD2 H 1 3.871 0.004 . 2 . . . . 39 PRO HD2 . 25721 1 439 . 1 1 39 39 PRO HD3 H 1 3.687 0.003 . 2 . . . . 39 PRO HD3 . 25721 1 440 . 1 1 39 39 PRO CA C 13 63.228 0.053 . 1 . . . . 39 PRO CA . 25721 1 441 . 1 1 39 39 PRO CB C 13 32.258 0.024 . 1 . . . . 39 PRO CB . 25721 1 442 . 1 1 39 39 PRO CG C 13 27.443 0.050 . 1 . . . . 39 PRO CG . 25721 1 443 . 1 1 39 39 PRO CD C 13 51.078 0.075 . 1 . . . . 39 PRO CD . 25721 1 444 . 1 1 40 40 ARG H H 1 8.498 0.002 . 1 . . . . 40 ARG H . 25721 1 445 . 1 1 40 40 ARG HA H 1 4.321 0.003 . 1 . . . . 40 ARG HA . 25721 1 446 . 1 1 40 40 ARG HB2 H 1 1.871 0.000 . 2 . . . . 40 ARG HB2 . 25721 1 447 . 1 1 40 40 ARG HB3 H 1 1.761 0.004 . 2 . . . . 40 ARG HB3 . 25721 1 448 . 1 1 40 40 ARG HG2 H 1 1.674 0.002 . 1 . . . . 40 ARG QG . 25721 1 449 . 1 1 40 40 ARG HG3 H 1 1.674 0.002 . 1 . . . . 40 ARG QG . 25721 1 450 . 1 1 40 40 ARG HD2 H 1 3.199 0.001 . 1 . . . . 40 ARG QD . 25721 1 451 . 1 1 40 40 ARG HD3 H 1 3.199 0.001 . 1 . . . . 40 ARG QD . 25721 1 452 . 1 1 40 40 ARG HE H 1 7.246 0.002 . 1 . . . . 40 ARG HE . 25721 1 453 . 1 1 40 40 ARG C C 13 175.518 0.000 . 1 . . . . 40 ARG C . 25721 1 454 . 1 1 40 40 ARG CA C 13 56.111 0.046 . 1 . . . . 40 ARG CA . 25721 1 455 . 1 1 40 40 ARG CB C 13 30.780 0.082 . 1 . . . . 40 ARG CB . 25721 1 456 . 1 1 40 40 ARG CG C 13 27.065 0.065 . 1 . . . . 40 ARG CG . 25721 1 457 . 1 1 40 40 ARG CD C 13 43.343 0.051 . 1 . . . . 40 ARG CD . 25721 1 458 . 1 1 40 40 ARG N N 15 122.221 0.015 . 1 . . . . 40 ARG N . 25721 1 459 . 1 1 40 40 ARG NE N 15 84.967 0.053 . 1 . . . . 40 ARG NE . 25721 1 460 . 1 1 41 41 ARG H H 1 8.011 0.002 . 1 . . . . 41 ARG H . 25721 1 461 . 1 1 41 41 ARG HA H 1 4.173 0.003 . 1 . . . . 41 ARG HA . 25721 1 462 . 1 1 41 41 ARG HB2 H 1 1.840 0.000 . 2 . . . . 41 ARG HB2 . 25721 1 463 . 1 1 41 41 ARG HB3 H 1 1.704 0.001 . 2 . . . . 41 ARG HB3 . 25721 1 464 . 1 1 41 41 ARG HG2 H 1 1.571 0.002 . 1 . . . . 41 ARG QG . 25721 1 465 . 1 1 41 41 ARG HG3 H 1 1.571 0.002 . 1 . . . . 41 ARG QG . 25721 1 466 . 1 1 41 41 ARG HD2 H 1 3.173 0.000 . 1 . . . . 41 ARG QD . 25721 1 467 . 1 1 41 41 ARG HD3 H 1 3.173 0.000 . 1 . . . . 41 ARG QD . 25721 1 468 . 1 1 41 41 ARG HE H 1 7.245 0.000 . 1 . . . . 41 ARG HE . 25721 1 469 . 1 1 41 41 ARG C C 13 180.943 0.000 . 1 . . . . 41 ARG C . 25721 1 470 . 1 1 41 41 ARG CA C 13 57.369 0.027 . 1 . . . . 41 ARG CA . 25721 1 471 . 1 1 41 41 ARG CB C 13 31.611 0.069 . 1 . . . . 41 ARG CB . 25721 1 472 . 1 1 41 41 ARG CG C 13 27.205 0.098 . 1 . . . . 41 ARG CG . 25721 1 473 . 1 1 41 41 ARG CD C 13 43.412 0.121 . 1 . . . . 41 ARG CD . 25721 1 474 . 1 1 41 41 ARG N N 15 127.661 0.008 . 1 . . . . 41 ARG N . 25721 1 475 . 1 1 41 41 ARG NE N 15 85.005 0.003 . 1 . . . . 41 ARG NE . 25721 1 stop_ save_