data_19673 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19673 _Entry.Title ; NMR structure of p75 transmembrane domain in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-12 _Entry.Accession_date 2013-12-12 _Entry.Last_release_date 2014-12-22 _Entry.Original_release_date 2014-12-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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.Entry_ID 1 Kirill Nadezhdin . . . 19673 2 Alexander Arseniev . . . 19673 3 Sergey Goncharuk . . . 19673 4 Konstantin Mineev . . . 19673 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19673 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID dimer . 19673 p75 . 19673 protein . 19673 transmembrane . 19673 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19673 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 170 19673 '15N chemical shifts' 42 19673 '1H chemical shifts' 291 19673 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 . . 2014-12-22 2013-12-12 original author . 19673 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19741 'p75 transmembrane domain C257A mutant' 19673 PDB 2MIC 'BMRB Entry Tracking System' 19673 PDB 2MJO 'p75 transmembrane domain C257A mutant' 19673 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19673 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure of dimeric p75 neurotrophin receptor transmembrane domain provides insight on neurotrophin signaling' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kirill Nadezhdin . . . 19673 1 2 Alexander Arseniev . . . 19673 1 3 Sergey Goncharuk . . . 19673 1 4 Konstantin Mineev . . . 19673 1 5 'Mar al' Vilar . . . 19673 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19673 _Assembly.ID 1 _Assembly.Name 'p75 transmembrane domain' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'p75 transmembrane domain, 1' 1 $p75-TM-wt A . yes native no no . . . 19673 1 2 'p75 transmembrane domain, 2' 1 $p75-TM-wt B . no native no no . . . 19673 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_p75-TM-wt _Entity.Sf_category entity _Entity.Sf_framecode p75-TM-wt _Entity.Entry_ID 19673 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name p75-TM-wt _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTRGTTDNLIPVYCSILAAV VVGLVAYIAFKRWNSSKQNK Q ; _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 . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4562.378 _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 19741 . entity . . . . . 100.00 41 97.56 97.56 1.86e-19 . . . . 19673 1 2 no BMRB 25646 . p75-TMICD . . . . . 97.56 199 97.50 97.50 9.96e-19 . . . . 19673 1 3 no BMRB 25647 . p75-TMDCD . . . . . 100.00 65 97.56 97.56 1.09e-19 . . . . 19673 1 4 no BMRB 25648 . p75-TMDCD . . . . . 100.00 65 97.56 97.56 1.09e-19 . . . . 19673 1 5 no PDB 2MJO . "Nmr Structure Of P75 Transmembrane Domain C257a Mutant In Dpc Micelles" . . . . . 100.00 41 97.56 97.56 1.86e-19 . . . . 19673 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 19673 1 2 . THR . 19673 1 3 . ARG . 19673 1 4 . GLY . 19673 1 5 . THR . 19673 1 6 . THR . 19673 1 7 . ASP . 19673 1 8 . ASN . 19673 1 9 . LEU . 19673 1 10 . ILE . 19673 1 11 . PRO . 19673 1 12 . VAL . 19673 1 13 . TYR . 19673 1 14 . CYS . 19673 1 15 . SER . 19673 1 16 . ILE . 19673 1 17 . LEU . 19673 1 18 . ALA . 19673 1 19 . ALA . 19673 1 20 . VAL . 19673 1 21 . VAL . 19673 1 22 . VAL . 19673 1 23 . GLY . 19673 1 24 . LEU . 19673 1 25 . VAL . 19673 1 26 . ALA . 19673 1 27 . TYR . 19673 1 28 . ILE . 19673 1 29 . ALA . 19673 1 30 . PHE . 19673 1 31 . LYS . 19673 1 32 . ARG . 19673 1 33 . TRP . 19673 1 34 . ASN . 19673 1 35 . SER . 19673 1 36 . SER . 19673 1 37 . LYS . 19673 1 38 . GLN . 19673 1 39 . ASN . 19673 1 40 . LYS . 19673 1 41 . GLN . 19673 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 19673 1 . THR 2 2 19673 1 . ARG 3 3 19673 1 . GLY 4 4 19673 1 . THR 5 5 19673 1 . THR 6 6 19673 1 . ASP 7 7 19673 1 . ASN 8 8 19673 1 . LEU 9 9 19673 1 . ILE 10 10 19673 1 . PRO 11 11 19673 1 . VAL 12 12 19673 1 . TYR 13 13 19673 1 . CYS 14 14 19673 1 . SER 15 15 19673 1 . ILE 16 16 19673 1 . LEU 17 17 19673 1 . ALA 18 18 19673 1 . ALA 19 19 19673 1 . VAL 20 20 19673 1 . VAL 21 21 19673 1 . VAL 22 22 19673 1 . GLY 23 23 19673 1 . LEU 24 24 19673 1 . VAL 25 25 19673 1 . ALA 26 26 19673 1 . TYR 27 27 19673 1 . ILE 28 28 19673 1 . ALA 29 29 19673 1 . PHE 30 30 19673 1 . LYS 31 31 19673 1 . ARG 32 32 19673 1 . TRP 33 33 19673 1 . ASN 34 34 19673 1 . SER 35 35 19673 1 . SER 36 36 19673 1 . LYS 37 37 19673 1 . GLN 38 38 19673 1 . ASN 39 39 19673 1 . LYS 40 40 19673 1 . GLN 41 41 19673 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 19673 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $p75-TM-wt . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 19673 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 19673 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $p75-TM-wt . 'cell free synthesis' 'E. coli - cell free' . . . . . . . . . . . . . . . . . . . . . pGEMEX-1 . . . . . . 19673 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19673 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 p75-TM-wt '[U-100% 13C; U-100% 15N]' . . 1 $p75-TM-wt . . 1.9 . . mM . . . . 19673 1 2 DPC '[U-98% 2H]' . . . . . . 95 . . mM . . . . 19673 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19673 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19673 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19673 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 19673 _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 pH 5.9 . pH 19673 1 pressure 1 . atm 19673 1 temperature 318 . K 19673 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19673 _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' . . 19673 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19673 1 'data analysis' 19673 1 processing 19673 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19673 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19673 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19673 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19673 _Software.ID 3 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller, R' . . 19673 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19673 3 'data analysis' 19673 3 'peak picking' 19673 3 stop_ save_ save_TALOS-N _Software.Sf_category software _Software.Sf_framecode TALOS-N _Software.Entry_ID 19673 _Software.ID 4 _Software.Name TALOS-N _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yang Shen, and Ad Bax' . . 19673 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'angles constrains prediction' 19673 4 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 19673 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19673 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _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 19673 _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 . 800 . . . 19673 1 2 spectrometer_2 Bruker Avance . 600 . . . 19673 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 19673 _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 . . . . . . . . . . . . . . . . . . . . . 19673 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19673 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19673 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19673 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19673 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19673 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19673 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19673 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19673 1 10 '3D 15N- and 13C-edited NOESY and 15N,13C-F1-filtered/F3-edited-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19673 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 19673 _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 TSP 'methyl carbon' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 19673 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 19673 1 N 15 water nitrogen . . . . na 0 na indirect 1.0 . . . . . . . . . 19673 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 19673 _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' . . . 19673 1 2 '2D 1H-13C HSQC aliphatic' . . . 19673 1 3 '3D HNCO' . . . 19673 1 4 '3D HNCA' . . . 19673 1 5 '3D HN(CO)CA' . . . 19673 1 6 '3D 1H-15N NOESY' . . . 19673 1 7 '3D 1H-15N TOCSY' . . . 19673 1 8 '3D 1H-13C NOESY aliphatic' . . . 19673 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 3 $CARA . . 19673 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 THR H H 1 8.213 0.000 . . . . . A 2 THR H . 19673 1 2 . 1 1 2 2 THR HA H 1 4.690 0.000 . . . . . A 2 THR HA . 19673 1 3 . 1 1 2 2 THR HB H 1 4.371 0.000 . . . . . A 2 THR HB . 19673 1 4 . 1 1 2 2 THR HG21 H 1 1.303 0.000 . . . . . A 2 THR HG21 . 19673 1 5 . 1 1 2 2 THR HG22 H 1 1.303 0.000 . . . . . A 2 THR HG22 . 19673 1 6 . 1 1 2 2 THR HG23 H 1 1.303 0.000 . . . . . A 2 THR HG23 . 19673 1 7 . 1 1 2 2 THR C C 13 174.181 0.000 . . . . . A 2 THR C . 19673 1 8 . 1 1 2 2 THR CA C 13 61.504 0.000 . . . . . A 2 THR CA . 19673 1 9 . 1 1 2 2 THR CB C 13 69.577 0.000 . . . . . A 2 THR CB . 19673 1 10 . 1 1 2 2 THR CG2 C 13 21.444 0.000 . . . . . A 2 THR CG2 . 19673 1 11 . 1 1 2 2 THR N N 15 114.282 0.000 . . . . . A 2 THR N . 19673 1 12 . 1 1 3 3 ARG H H 1 8.481 0.000 . . . . . A 3 ARG H . 19673 1 13 . 1 1 3 3 ARG HA H 1 4.512 0.000 . . . . . A 3 ARG HA . 19673 1 14 . 1 1 3 3 ARG HB2 H 1 2.031 0.000 . . . . . A 3 ARG HB2 . 19673 1 15 . 1 1 3 3 ARG HB3 H 1 1.925 0.000 . . . . . A 3 ARG HB3 . 19673 1 16 . 1 1 3 3 ARG HG2 H 1 1.796 0.000 . . . . . A 3 ARG HG2 . 19673 1 17 . 1 1 3 3 ARG HG3 H 1 1.796 0.000 . . . . . A 3 ARG HG3 . 19673 1 18 . 1 1 3 3 ARG HD2 H 1 3.320 0.000 . . . . . A 3 ARG HD2 . 19673 1 19 . 1 1 3 3 ARG HD3 H 1 3.320 0.000 . . . . . A 3 ARG HD3 . 19673 1 20 . 1 1 3 3 ARG C C 13 176.305 0.000 . . . . . A 3 ARG C . 19673 1 21 . 1 1 3 3 ARG CA C 13 56.127 0.000 . . . . . A 3 ARG CA . 19673 1 22 . 1 1 3 3 ARG CB C 13 30.716 0.000 . . . . . A 3 ARG CB . 19673 1 23 . 1 1 3 3 ARG CG C 13 26.905 0.000 . . . . . A 3 ARG CG . 19673 1 24 . 1 1 3 3 ARG CD C 13 43.130 0.000 . . . . . A 3 ARG CD . 19673 1 25 . 1 1 3 3 ARG N N 15 122.743 0.000 . . . . . A 3 ARG N . 19673 1 26 . 1 1 4 4 GLY H H 1 8.576 0.000 . . . . . A 4 GLY H . 19673 1 27 . 1 1 4 4 GLY HA2 H 1 4.696 0.000 . . . . . A 4 GLY HA2 . 19673 1 28 . 1 1 4 4 GLY HA3 H 1 4.154 0.000 . . . . . A 4 GLY HA3 . 19673 1 29 . 1 1 4 4 GLY C C 13 174.092 0.000 . . . . . A 4 GLY C . 19673 1 30 . 1 1 4 4 GLY CA C 13 45.169 0.000 . . . . . A 4 GLY CA . 19673 1 31 . 1 1 4 4 GLY N N 15 109.588 0.000 . . . . . A 4 GLY N . 19673 1 32 . 1 1 5 5 THR H H 1 8.155 0.000 . . . . . A 5 THR H . 19673 1 33 . 1 1 5 5 THR HA H 1 4.544 0.000 . . . . . A 5 THR HA . 19673 1 34 . 1 1 5 5 THR HB H 1 4.424 0.000 . . . . . A 5 THR HB . 19673 1 35 . 1 1 5 5 THR HG21 H 1 1.343 0.000 . . . . . A 5 THR HG21 . 19673 1 36 . 1 1 5 5 THR HG22 H 1 1.343 0.000 . . . . . A 5 THR HG22 . 19673 1 37 . 1 1 5 5 THR HG23 H 1 1.343 0.000 . . . . . A 5 THR HG23 . 19673 1 38 . 1 1 5 5 THR C C 13 174.864 0.000 . . . . . A 5 THR C . 19673 1 39 . 1 1 5 5 THR CA C 13 61.955 0.000 . . . . . A 5 THR CA . 19673 1 40 . 1 1 5 5 THR CB C 13 69.425 0.000 . . . . . A 5 THR CB . 19673 1 41 . 1 1 5 5 THR CG2 C 13 21.549 0.000 . . . . . A 5 THR CG2 . 19673 1 42 . 1 1 5 5 THR N N 15 113.251 0.000 . . . . . A 5 THR N . 19673 1 43 . 1 1 6 6 THR H H 1 8.243 0.000 . . . . . A 6 THR H . 19673 1 44 . 1 1 6 6 THR HA H 1 4.454 0.000 . . . . . A 6 THR HA . 19673 1 45 . 1 1 6 6 THR HB H 1 4.422 0.000 . . . . . A 6 THR HB . 19673 1 46 . 1 1 6 6 THR HG21 H 1 1.335 0.000 . . . . . A 6 THR HG21 . 19673 1 47 . 1 1 6 6 THR HG22 H 1 1.335 0.000 . . . . . A 6 THR HG22 . 19673 1 48 . 1 1 6 6 THR HG23 H 1 1.335 0.000 . . . . . A 6 THR HG23 . 19673 1 49 . 1 1 6 6 THR C C 13 174.181 0.000 . . . . . A 6 THR C . 19673 1 50 . 1 1 6 6 THR CA C 13 62.062 0.000 . . . . . A 6 THR CA . 19673 1 51 . 1 1 6 6 THR CB C 13 69.306 0.000 . . . . . A 6 THR CB . 19673 1 52 . 1 1 6 6 THR CG2 C 13 21.547 0.000 . . . . . A 6 THR CG2 . 19673 1 53 . 1 1 6 6 THR N N 15 114.461 0.000 . . . . . A 6 THR N . 19673 1 54 . 1 1 7 7 ASP H H 1 8.325 0.000 . . . . . A 7 ASP H . 19673 1 55 . 1 1 7 7 ASP HA H 1 4.678 0.000 . . . . . A 7 ASP HA . 19673 1 56 . 1 1 7 7 ASP HB2 H 1 2.777 0.000 . . . . . A 7 ASP HB2 . 19673 1 57 . 1 1 7 7 ASP HB3 H 1 2.777 0.000 . . . . . A 7 ASP HB3 . 19673 1 58 . 1 1 7 7 ASP C C 13 175.797 0.000 . . . . . A 7 ASP C . 19673 1 59 . 1 1 7 7 ASP CA C 13 54.813 0.000 . . . . . A 7 ASP CA . 19673 1 60 . 1 1 7 7 ASP CB C 13 41.012 0.000 . . . . . A 7 ASP CB . 19673 1 61 . 1 1 7 7 ASP N N 15 121.828 0.000 . . . . . A 7 ASP N . 19673 1 62 . 1 1 8 8 ASN H H 1 8.267 0.000 . . . . . A 8 ASN H . 19673 1 63 . 1 1 8 8 ASN HA H 1 4.828 0.000 . . . . . A 8 ASN HA . 19673 1 64 . 1 1 8 8 ASN HB2 H 1 2.973 0.000 . . . . . A 8 ASN HB2 . 19673 1 65 . 1 1 8 8 ASN HB3 H 1 2.896 0.000 . . . . . A 8 ASN HB3 . 19673 1 66 . 1 1 8 8 ASN HD21 H 1 7.702 0.000 . . . . . A 8 ASN HD21 . 19673 1 67 . 1 1 8 8 ASN HD22 H 1 6.970 0.000 . . . . . A 8 ASN HD22 . 19673 1 68 . 1 1 8 8 ASN C C 13 174.864 0.000 . . . . . A 8 ASN C . 19673 1 69 . 1 1 8 8 ASN CA C 13 53.127 0.000 . . . . . A 8 ASN CA . 19673 1 70 . 1 1 8 8 ASN CB C 13 38.696 0.000 . . . . . A 8 ASN CB . 19673 1 71 . 1 1 8 8 ASN N N 15 117.808 0.000 . . . . . A 8 ASN N . 19673 1 72 . 1 1 8 8 ASN ND2 N 15 112.102 0.000 . . . . . A 8 ASN ND2 . 19673 1 73 . 1 1 9 9 LEU H H 1 8.452 0.000 . . . . . A 9 LEU H . 19673 1 74 . 1 1 9 9 LEU HA H 1 4.330 0.000 . . . . . A 9 LEU HA . 19673 1 75 . 1 1 9 9 LEU HB2 H 1 1.760 0.000 . . . . . A 9 LEU HB2 . 19673 1 76 . 1 1 9 9 LEU HB3 H 1 1.462 0.000 . . . . . A 9 LEU HB3 . 19673 1 77 . 1 1 9 9 LEU HG H 1 1.721 0.000 . . . . . A 9 LEU HG . 19673 1 78 . 1 1 9 9 LEU HD11 H 1 1.049 0.000 . . . . . A 9 LEU HD11 . 19673 1 79 . 1 1 9 9 LEU HD12 H 1 1.049 0.000 . . . . . A 9 LEU HD12 . 19673 1 80 . 1 1 9 9 LEU HD13 H 1 1.049 0.000 . . . . . A 9 LEU HD13 . 19673 1 81 . 1 1 9 9 LEU HD21 H 1 0.939 0.000 . . . . . A 9 LEU HD21 . 19673 1 82 . 1 1 9 9 LEU HD22 H 1 0.939 0.000 . . . . . A 9 LEU HD22 . 19673 1 83 . 1 1 9 9 LEU HD23 H 1 0.939 0.000 . . . . . A 9 LEU HD23 . 19673 1 84 . 1 1 9 9 LEU CA C 13 55.819 0.000 . . . . . A 9 LEU CA . 19673 1 85 . 1 1 9 9 LEU CB C 13 42.404 0.000 . . . . . A 9 LEU CB . 19673 1 86 . 1 1 9 9 LEU CG C 13 26.815 0.000 . . . . . A 9 LEU CG . 19673 1 87 . 1 1 9 9 LEU CD1 C 13 25.049 0.000 . . . . . A 9 LEU CD1 . 19673 1 88 . 1 1 9 9 LEU CD2 C 13 23.314 0.000 . . . . . A 9 LEU CD2 . 19673 1 89 . 1 1 9 9 LEU N N 15 121.126 0.000 . . . . . A 9 LEU N . 19673 1 90 . 1 1 10 10 ILE H H 1 8.250 0.000 . . . . . A 10 ILE H . 19673 1 91 . 1 1 10 10 ILE HA H 1 4.186 0.000 . . . . . A 10 ILE HA . 19673 1 92 . 1 1 10 10 ILE HB H 1 2.245 0.000 . . . . . A 10 ILE HB . 19673 1 93 . 1 1 10 10 ILE HG12 H 1 1.826 0.000 . . . . . A 10 ILE HG12 . 19673 1 94 . 1 1 10 10 ILE HG13 H 1 1.349 0.000 . . . . . A 10 ILE HG13 . 19673 1 95 . 1 1 10 10 ILE HG21 H 1 1.063 0.000 . . . . . A 10 ILE HG21 . 19673 1 96 . 1 1 10 10 ILE HG22 H 1 1.063 0.000 . . . . . A 10 ILE HG22 . 19673 1 97 . 1 1 10 10 ILE HG23 H 1 1.063 0.000 . . . . . A 10 ILE HG23 . 19673 1 98 . 1 1 10 10 ILE HD11 H 1 1.052 0.000 . . . . . A 10 ILE HD11 . 19673 1 99 . 1 1 10 10 ILE HD12 H 1 1.052 0.000 . . . . . A 10 ILE HD12 . 19673 1 100 . 1 1 10 10 ILE HD13 H 1 1.052 0.000 . . . . . A 10 ILE HD13 . 19673 1 101 . 1 1 10 10 ILE CA C 13 62.841 0.000 . . . . . A 10 ILE CA . 19673 1 102 . 1 1 10 10 ILE CB C 13 35.767 0.000 . . . . . A 10 ILE CB . 19673 1 103 . 1 1 10 10 ILE CG1 C 13 28.976 0.000 . . . . . A 10 ILE CG1 . 19673 1 104 . 1 1 10 10 ILE CG2 C 13 17.556 0.000 . . . . . A 10 ILE CG2 . 19673 1 105 . 1 1 10 10 ILE CD1 C 13 12.447 0.000 . . . . . A 10 ILE CD1 . 19673 1 106 . 1 1 10 10 ILE N N 15 119.437 0.000 . . . . . A 10 ILE N . 19673 1 107 . 1 1 11 11 PRO HA H 1 4.380 0.000 . . . . . A 11 PRO HA . 19673 1 108 . 1 1 11 11 PRO HB2 H 1 2.490 0.000 . . . . . A 11 PRO HB2 . 19673 1 109 . 1 1 11 11 PRO HB3 H 1 1.879 0.000 . . . . . A 11 PRO HB3 . 19673 1 110 . 1 1 11 11 PRO HG2 H 1 2.215 0.000 . . . . . A 11 PRO HG2 . 19673 1 111 . 1 1 11 11 PRO HG3 H 1 2.118 0.000 . . . . . A 11 PRO HG3 . 19673 1 112 . 1 1 11 11 PRO HD2 H 1 3.866 0.000 . . . . . A 11 PRO HD2 . 19673 1 113 . 1 1 11 11 PRO HD3 H 1 3.684 0.000 . . . . . A 11 PRO HD3 . 19673 1 114 . 1 1 11 11 PRO CA C 13 64.946 0.000 . . . . . A 11 PRO CA . 19673 1 115 . 1 1 11 11 PRO CB C 13 31.591 0.000 . . . . . A 11 PRO CB . 19673 1 116 . 1 1 11 11 PRO CG C 13 28.057 0.000 . . . . . A 11 PRO CG . 19673 1 117 . 1 1 11 11 PRO CD C 13 49.798 0.000 . . . . . A 11 PRO CD . 19673 1 118 . 1 1 12 12 VAL H H 1 8.330 0.000 . . . . . A 12 VAL H . 19673 1 119 . 1 1 12 12 VAL HA H 1 3.836 0.000 . . . . . A 12 VAL HA . 19673 1 120 . 1 1 12 12 VAL HB H 1 2.261 0.000 . . . . . A 12 VAL HB . 19673 1 121 . 1 1 12 12 VAL HG11 H 1 1.145 0.000 . . . . . A 12 VAL HG11 . 19673 1 122 . 1 1 12 12 VAL HG12 H 1 1.145 0.000 . . . . . A 12 VAL HG12 . 19673 1 123 . 1 1 12 12 VAL HG13 H 1 1.145 0.000 . . . . . A 12 VAL HG13 . 19673 1 124 . 1 1 12 12 VAL HG21 H 1 0.965 0.000 . . . . . A 12 VAL HG21 . 19673 1 125 . 1 1 12 12 VAL HG22 H 1 0.965 0.000 . . . . . A 12 VAL HG22 . 19673 1 126 . 1 1 12 12 VAL HG23 H 1 0.965 0.000 . . . . . A 12 VAL HG23 . 19673 1 127 . 1 1 12 12 VAL CA C 13 65.990 0.000 . . . . . A 12 VAL CA . 19673 1 128 . 1 1 12 12 VAL CB C 13 31.136 0.000 . . . . . A 12 VAL CB . 19673 1 129 . 1 1 12 12 VAL CG1 C 13 22.291 0.000 . . . . . A 12 VAL CG1 . 19673 1 130 . 1 1 12 12 VAL CG2 C 13 20.681 0.000 . . . . . A 12 VAL CG2 . 19673 1 131 . 1 1 12 12 VAL N N 15 118.037 0.000 . . . . . A 12 VAL N . 19673 1 132 . 1 1 13 13 TYR H H 1 8.341 0.000 . . . . . A 13 TYR H . 19673 1 133 . 1 1 13 13 TYR HA H 1 4.430 0.000 . . . . . A 13 TYR HA . 19673 1 134 . 1 1 13 13 TYR HB2 H 1 3.164 0.000 . . . . . A 13 TYR HB2 . 19673 1 135 . 1 1 13 13 TYR HB3 H 1 3.164 0.000 . . . . . A 13 TYR HB3 . 19673 1 136 . 1 1 13 13 TYR HD1 H 1 7.080 0.000 . . . . . A 13 TYR HD1 . 19673 1 137 . 1 1 13 13 TYR HD2 H 1 7.080 0.000 . . . . . A 13 TYR HD2 . 19673 1 138 . 1 1 13 13 TYR HE1 H 1 6.879 0.000 . . . . . A 13 TYR HE1 . 19673 1 139 . 1 1 13 13 TYR HE2 H 1 6.879 0.000 . . . . . A 13 TYR HE2 . 19673 1 140 . 1 1 13 13 TYR CA C 13 59.774 0.000 . . . . . A 13 TYR CA . 19673 1 141 . 1 1 13 13 TYR CB C 13 37.035 0.000 . . . . . A 13 TYR CB . 19673 1 142 . 1 1 13 13 TYR CD1 C 13 131.480 0.000 . . . . . A 13 TYR CD1 . 19673 1 143 . 1 1 13 13 TYR CE1 C 13 118.139 0.000 . . . . . A 13 TYR CE1 . 19673 1 144 . 1 1 13 13 TYR N N 15 117.971 0.000 . . . . . A 13 TYR N . 19673 1 145 . 1 1 14 14 CYS H H 1 8.681 0.000 . . . . . A 14 CYS H . 19673 1 146 . 1 1 14 14 CYS HA H 1 4.361 0.000 . . . . . A 14 CYS HA . 19673 1 147 . 1 1 14 14 CYS HB2 H 1 3.320 0.000 . . . . . A 14 CYS HB2 . 19673 1 148 . 1 1 14 14 CYS HB3 H 1 3.147 0.000 . . . . . A 14 CYS HB3 . 19673 1 149 . 1 1 14 14 CYS C C 13 175.298 0.000 . . . . . A 14 CYS C . 19673 1 150 . 1 1 14 14 CYS CA C 13 59.085 0.000 . . . . . A 14 CYS CA . 19673 1 151 . 1 1 14 14 CYS CB C 13 41.529 0.000 . . . . . A 14 CYS CB . 19673 1 152 . 1 1 14 14 CYS N N 15 115.494 0.000 . . . . . A 14 CYS N . 19673 1 153 . 1 1 15 15 SER H H 1 7.923 0.000 . . . . . A 15 SER H . 19673 1 154 . 1 1 15 15 SER HA H 1 4.200 0.000 . . . . . A 15 SER HA . 19673 1 155 . 1 1 15 15 SER HB2 H 1 3.878 0.000 . . . . . A 15 SER HB2 . 19673 1 156 . 1 1 15 15 SER HB3 H 1 3.878 0.000 . . . . . A 15 SER HB3 . 19673 1 157 . 1 1 15 15 SER C C 13 174.951 0.000 . . . . . A 15 SER C . 19673 1 158 . 1 1 15 15 SER CA C 13 62.671 0.000 . . . . . A 15 SER CA . 19673 1 159 . 1 1 15 15 SER CB C 13 62.565 0.000 . . . . . A 15 SER CB . 19673 1 160 . 1 1 15 15 SER N N 15 116.691 0.000 . . . . . A 15 SER N . 19673 1 161 . 1 1 16 16 ILE H H 1 7.930 0.000 . . . . . A 16 ILE H . 19673 1 162 . 1 1 16 16 ILE HA H 1 3.765 0.000 . . . . . A 16 ILE HA . 19673 1 163 . 1 1 16 16 ILE HB H 1 2.118 0.000 . . . . . A 16 ILE HB . 19673 1 164 . 1 1 16 16 ILE HG12 H 1 2.006 0.000 . . . . . A 16 ILE HG12 . 19673 1 165 . 1 1 16 16 ILE HG13 H 1 1.137 0.000 . . . . . A 16 ILE HG13 . 19673 1 166 . 1 1 16 16 ILE HG21 H 1 0.996 0.000 . . . . . A 16 ILE HG21 . 19673 1 167 . 1 1 16 16 ILE HG22 H 1 0.996 0.000 . . . . . A 16 ILE HG22 . 19673 1 168 . 1 1 16 16 ILE HG23 H 1 0.996 0.000 . . . . . A 16 ILE HG23 . 19673 1 169 . 1 1 16 16 ILE HD11 H 1 0.964 0.000 . . . . . A 16 ILE HD11 . 19673 1 170 . 1 1 16 16 ILE HD12 H 1 0.964 0.000 . . . . . A 16 ILE HD12 . 19673 1 171 . 1 1 16 16 ILE HD13 H 1 0.964 0.000 . . . . . A 16 ILE HD13 . 19673 1 172 . 1 1 16 16 ILE C C 13 176.935 0.000 . . . . . A 16 ILE C . 19673 1 173 . 1 1 16 16 ILE CA C 13 65.116 0.000 . . . . . A 16 ILE CA . 19673 1 174 . 1 1 16 16 ILE CB C 13 37.362 0.000 . . . . . A 16 ILE CB . 19673 1 175 . 1 1 16 16 ILE CG1 C 13 28.925 0.000 . . . . . A 16 ILE CG1 . 19673 1 176 . 1 1 16 16 ILE CG2 C 13 17.050 0.000 . . . . . A 16 ILE CG2 . 19673 1 177 . 1 1 16 16 ILE CD1 C 13 13.432 0.000 . . . . . A 16 ILE CD1 . 19673 1 178 . 1 1 16 16 ILE N N 15 120.993 0.000 . . . . . A 16 ILE N . 19673 1 179 . 1 1 17 17 LEU H H 1 8.037 0.000 . . . . . A 17 LEU H . 19673 1 180 . 1 1 17 17 LEU HA H 1 4.062 0.000 . . . . . A 17 LEU HA . 19673 1 181 . 1 1 17 17 LEU HB2 H 1 2.013 0.000 . . . . . A 17 LEU HB2 . 19673 1 182 . 1 1 17 17 LEU HB3 H 1 1.771 0.000 . . . . . A 17 LEU HB3 . 19673 1 183 . 1 1 17 17 LEU HG H 1 1.954 0.000 . . . . . A 17 LEU HG . 19673 1 184 . 1 1 17 17 LEU HD11 H 1 1.021 0.000 . . . . . A 17 LEU HD11 . 19673 1 185 . 1 1 17 17 LEU HD12 H 1 1.021 0.000 . . . . . A 17 LEU HD12 . 19673 1 186 . 1 1 17 17 LEU HD13 H 1 1.021 0.000 . . . . . A 17 LEU HD13 . 19673 1 187 . 1 1 17 17 LEU HD21 H 1 0.990 0.000 . . . . . A 17 LEU HD21 . 19673 1 188 . 1 1 17 17 LEU HD22 H 1 0.990 0.000 . . . . . A 17 LEU HD22 . 19673 1 189 . 1 1 17 17 LEU HD23 H 1 0.990 0.000 . . . . . A 17 LEU HD23 . 19673 1 190 . 1 1 17 17 LEU C C 13 177.684 0.000 . . . . . A 17 LEU C . 19673 1 191 . 1 1 17 17 LEU CA C 13 57.952 0.000 . . . . . A 17 LEU CA . 19673 1 192 . 1 1 17 17 LEU CB C 13 41.552 0.000 . . . . . A 17 LEU CB . 19673 1 193 . 1 1 17 17 LEU CG C 13 26.593 0.000 . . . . . A 17 LEU CG . 19673 1 194 . 1 1 17 17 LEU CD1 C 13 24.469 0.000 . . . . . A 17 LEU CD1 . 19673 1 195 . 1 1 17 17 LEU CD2 C 13 23.978 0.000 . . . . . A 17 LEU CD2 . 19673 1 196 . 1 1 17 17 LEU N N 15 118.319 0.000 . . . . . A 17 LEU N . 19673 1 197 . 1 1 18 18 ALA H H 1 8.260 0.000 . . . . . A 18 ALA H . 19673 1 198 . 1 1 18 18 ALA HA H 1 4.015 0.000 . . . . . A 18 ALA HA . 19673 1 199 . 1 1 18 18 ALA HB1 H 1 1.572 0.000 . . . . . A 18 ALA HB1 . 19673 1 200 . 1 1 18 18 ALA HB2 H 1 1.572 0.000 . . . . . A 18 ALA HB2 . 19673 1 201 . 1 1 18 18 ALA HB3 H 1 1.572 0.000 . . . . . A 18 ALA HB3 . 19673 1 202 . 1 1 18 18 ALA C C 13 177.814 0.000 . . . . . A 18 ALA C . 19673 1 203 . 1 1 18 18 ALA CA C 13 55.299 0.000 . . . . . A 18 ALA CA . 19673 1 204 . 1 1 18 18 ALA CB C 13 17.626 0.000 . . . . . A 18 ALA CB . 19673 1 205 . 1 1 18 18 ALA N N 15 118.970 0.000 . . . . . A 18 ALA N . 19673 1 206 . 1 1 19 19 ALA H H 1 8.027 0.000 . . . . . A 19 ALA H . 19673 1 207 . 1 1 19 19 ALA HA H 1 3.994 0.000 . . . . . A 19 ALA HA . 19673 1 208 . 1 1 19 19 ALA HB1 H 1 1.582 0.000 . . . . . A 19 ALA HB1 . 19673 1 209 . 1 1 19 19 ALA HB2 H 1 1.582 0.000 . . . . . A 19 ALA HB2 . 19673 1 210 . 1 1 19 19 ALA HB3 H 1 1.582 0.000 . . . . . A 19 ALA HB3 . 19673 1 211 . 1 1 19 19 ALA C C 13 178.578 0.000 . . . . . A 19 ALA C . 19673 1 212 . 1 1 19 19 ALA CA C 13 55.299 0.000 . . . . . A 19 ALA CA . 19673 1 213 . 1 1 19 19 ALA CB C 13 17.662 0.000 . . . . . A 19 ALA CB . 19673 1 214 . 1 1 19 19 ALA N N 15 118.854 0.000 . . . . . A 19 ALA N . 19673 1 215 . 1 1 20 20 VAL H H 1 8.259 0.000 . . . . . A 20 VAL H . 19673 1 216 . 1 1 20 20 VAL HA H 1 3.646 0.000 . . . . . A 20 VAL HA . 19673 1 217 . 1 1 20 20 VAL HB H 1 2.419 0.000 . . . . . A 20 VAL HB . 19673 1 218 . 1 1 20 20 VAL HG11 H 1 1.135 0.000 . . . . . A 20 VAL HG11 . 19673 1 219 . 1 1 20 20 VAL HG12 H 1 1.135 0.000 . . . . . A 20 VAL HG12 . 19673 1 220 . 1 1 20 20 VAL HG13 H 1 1.135 0.000 . . . . . A 20 VAL HG13 . 19673 1 221 . 1 1 20 20 VAL HG21 H 1 0.977 0.000 . . . . . A 20 VAL HG21 . 19673 1 222 . 1 1 20 20 VAL HG22 H 1 0.977 0.000 . . . . . A 20 VAL HG22 . 19673 1 223 . 1 1 20 20 VAL HG23 H 1 0.977 0.000 . . . . . A 20 VAL HG23 . 19673 1 224 . 1 1 20 20 VAL C C 13 176.935 0.000 . . . . . A 20 VAL C . 19673 1 225 . 1 1 20 20 VAL CA C 13 66.504 0.000 . . . . . A 20 VAL CA . 19673 1 226 . 1 1 20 20 VAL CB C 13 31.019 0.000 . . . . . A 20 VAL CB . 19673 1 227 . 1 1 20 20 VAL CG1 C 13 22.771 0.000 . . . . . A 20 VAL CG1 . 19673 1 228 . 1 1 20 20 VAL CG2 C 13 21.005 0.000 . . . . . A 20 VAL CG2 . 19673 1 229 . 1 1 20 20 VAL N N 15 116.253 0.000 . . . . . A 20 VAL N . 19673 1 230 . 1 1 21 21 VAL H H 1 8.206 0.000 . . . . . A 21 VAL H . 19673 1 231 . 1 1 21 21 VAL HA H 1 3.639 0.000 . . . . . A 21 VAL HA . 19673 1 232 . 1 1 21 21 VAL HB H 1 2.302 0.000 . . . . . A 21 VAL HB . 19673 1 233 . 1 1 21 21 VAL HG11 H 1 1.128 0.000 . . . . . A 21 VAL HG11 . 19673 1 234 . 1 1 21 21 VAL HG12 H 1 1.128 0.000 . . . . . A 21 VAL HG12 . 19673 1 235 . 1 1 21 21 VAL HG13 H 1 1.128 0.000 . . . . . A 21 VAL HG13 . 19673 1 236 . 1 1 21 21 VAL HG21 H 1 0.968 0.000 . . . . . A 21 VAL HG21 . 19673 1 237 . 1 1 21 21 VAL HG22 H 1 0.968 0.000 . . . . . A 21 VAL HG22 . 19673 1 238 . 1 1 21 21 VAL HG23 H 1 0.968 0.000 . . . . . A 21 VAL HG23 . 19673 1 239 . 1 1 21 21 VAL C C 13 177.044 0.000 . . . . . A 21 VAL C . 19673 1 240 . 1 1 21 21 VAL CA C 13 67.502 0.000 . . . . . A 21 VAL CA . 19673 1 241 . 1 1 21 21 VAL CB C 13 30.901 0.000 . . . . . A 21 VAL CB . 19673 1 242 . 1 1 21 21 VAL CG1 C 13 23.455 0.000 . . . . . A 21 VAL CG1 . 19673 1 243 . 1 1 21 21 VAL CG2 C 13 20.937 0.000 . . . . . A 21 VAL CG2 . 19673 1 244 . 1 1 21 21 VAL N N 15 118.427 0.000 . . . . . A 21 VAL N . 19673 1 245 . 1 1 22 22 VAL H H 1 8.511 0.000 . . . . . A 22 VAL H . 19673 1 246 . 1 1 22 22 VAL HA H 1 3.576 0.000 . . . . . A 22 VAL HA . 19673 1 247 . 1 1 22 22 VAL HB H 1 2.267 0.000 . . . . . A 22 VAL HB . 19673 1 248 . 1 1 22 22 VAL HG11 H 1 1.132 0.000 . . . . . A 22 VAL HG11 . 19673 1 249 . 1 1 22 22 VAL HG12 H 1 1.132 0.000 . . . . . A 22 VAL HG12 . 19673 1 250 . 1 1 22 22 VAL HG13 H 1 1.132 0.000 . . . . . A 22 VAL HG13 . 19673 1 251 . 1 1 22 22 VAL HG21 H 1 0.978 0.000 . . . . . A 22 VAL HG21 . 19673 1 252 . 1 1 22 22 VAL HG22 H 1 0.978 0.000 . . . . . A 22 VAL HG22 . 19673 1 253 . 1 1 22 22 VAL HG23 H 1 0.978 0.000 . . . . . A 22 VAL HG23 . 19673 1 254 . 1 1 22 22 VAL C C 13 177.239 0.000 . . . . . A 22 VAL C . 19673 1 255 . 1 1 22 22 VAL CA C 13 67.107 0.000 . . . . . A 22 VAL CA . 19673 1 256 . 1 1 22 22 VAL CB C 13 30.698 0.000 . . . . . A 22 VAL CB . 19673 1 257 . 1 1 22 22 VAL CG1 C 13 23.118 0.000 . . . . . A 22 VAL CG1 . 19673 1 258 . 1 1 22 22 VAL CG2 C 13 21.093 0.000 . . . . . A 22 VAL CG2 . 19673 1 259 . 1 1 22 22 VAL N N 15 118.319 0.000 . . . . . A 22 VAL N . 19673 1 260 . 1 1 23 23 GLY H H 1 8.665 0.000 . . . . . A 23 GLY H . 19673 1 261 . 1 1 23 23 GLY HA2 H 1 3.783 0.000 . . . . . A 23 GLY HA2 . 19673 1 262 . 1 1 23 23 GLY HA3 H 1 3.686 0.000 . . . . . A 23 GLY HA3 . 19673 1 263 . 1 1 23 23 GLY C C 13 174.192 0.000 . . . . . A 23 GLY C . 19673 1 264 . 1 1 23 23 GLY CA C 13 47.329 0.000 . . . . . A 23 GLY CA . 19673 1 265 . 1 1 23 23 GLY N N 15 106.678 0.000 . . . . . A 23 GLY N . 19673 1 266 . 1 1 24 24 LEU H H 1 8.604 0.000 . . . . . A 24 LEU H . 19673 1 267 . 1 1 24 24 LEU HA H 1 4.287 0.000 . . . . . A 24 LEU HA . 19673 1 268 . 1 1 24 24 LEU HB2 H 1 2.046 0.000 . . . . . A 24 LEU HB2 . 19673 1 269 . 1 1 24 24 LEU HB3 H 1 1.823 0.000 . . . . . A 24 LEU HB3 . 19673 1 270 . 1 1 24 24 LEU HG H 1 1.986 0.000 . . . . . A 24 LEU HG . 19673 1 271 . 1 1 24 24 LEU HD11 H 1 1.023 0.000 . . . . . A 24 LEU HD11 . 19673 1 272 . 1 1 24 24 LEU HD12 H 1 1.023 0.000 . . . . . A 24 LEU HD12 . 19673 1 273 . 1 1 24 24 LEU HD13 H 1 1.023 0.000 . . . . . A 24 LEU HD13 . 19673 1 274 . 1 1 24 24 LEU HD21 H 1 0.968 0.000 . . . . . A 24 LEU HD21 . 19673 1 275 . 1 1 24 24 LEU HD22 H 1 0.968 0.000 . . . . . A 24 LEU HD22 . 19673 1 276 . 1 1 24 24 LEU HD23 H 1 0.968 0.000 . . . . . A 24 LEU HD23 . 19673 1 277 . 1 1 24 24 LEU C C 13 178.486 0.000 . . . . . A 24 LEU C . 19673 1 278 . 1 1 24 24 LEU CA C 13 58.118 0.000 . . . . . A 24 LEU CA . 19673 1 279 . 1 1 24 24 LEU CB C 13 41.878 0.000 . . . . . A 24 LEU CB . 19673 1 280 . 1 1 24 24 LEU CG C 13 26.682 0.000 . . . . . A 24 LEU CG . 19673 1 281 . 1 1 24 24 LEU CD1 C 13 24.876 0.000 . . . . . A 24 LEU CD1 . 19673 1 282 . 1 1 24 24 LEU CD2 C 13 24.138 0.000 . . . . . A 24 LEU CD2 . 19673 1 283 . 1 1 24 24 LEU N N 15 121.389 0.000 . . . . . A 24 LEU N . 19673 1 284 . 1 1 25 25 VAL H H 1 8.514 0.000 . . . . . A 25 VAL H . 19673 1 285 . 1 1 25 25 VAL HA H 1 3.652 0.000 . . . . . A 25 VAL HA . 19673 1 286 . 1 1 25 25 VAL HB H 1 2.355 0.000 . . . . . A 25 VAL HB . 19673 1 287 . 1 1 25 25 VAL HG11 H 1 1.171 0.000 . . . . . A 25 VAL HG11 . 19673 1 288 . 1 1 25 25 VAL HG12 H 1 1.171 0.000 . . . . . A 25 VAL HG12 . 19673 1 289 . 1 1 25 25 VAL HG13 H 1 1.171 0.000 . . . . . A 25 VAL HG13 . 19673 1 290 . 1 1 25 25 VAL HG21 H 1 1.019 0.000 . . . . . A 25 VAL HG21 . 19673 1 291 . 1 1 25 25 VAL HG22 H 1 1.019 0.000 . . . . . A 25 VAL HG22 . 19673 1 292 . 1 1 25 25 VAL HG23 H 1 1.019 0.000 . . . . . A 25 VAL HG23 . 19673 1 293 . 1 1 25 25 VAL C C 13 177.109 0.000 . . . . . A 25 VAL C . 19673 1 294 . 1 1 25 25 VAL CA C 13 66.991 0.000 . . . . . A 25 VAL CA . 19673 1 295 . 1 1 25 25 VAL CB C 13 30.792 0.000 . . . . . A 25 VAL CB . 19673 1 296 . 1 1 25 25 VAL CG1 C 13 22.992 0.000 . . . . . A 25 VAL CG1 . 19673 1 297 . 1 1 25 25 VAL CG2 C 13 21.360 0.000 . . . . . A 25 VAL CG2 . 19673 1 298 . 1 1 25 25 VAL N N 15 118.366 0.000 . . . . . A 25 VAL N . 19673 1 299 . 1 1 26 26 ALA H H 1 8.864 0.000 . . . . . A 26 ALA H . 19673 1 300 . 1 1 26 26 ALA HA H 1 4.083 0.000 . . . . . A 26 ALA HA . 19673 1 301 . 1 1 26 26 ALA HB1 H 1 1.627 0.000 . . . . . A 26 ALA HB1 . 19673 1 302 . 1 1 26 26 ALA HB2 H 1 1.627 0.000 . . . . . A 26 ALA HB2 . 19673 1 303 . 1 1 26 26 ALA HB3 H 1 1.627 0.000 . . . . . A 26 ALA HB3 . 19673 1 304 . 1 1 26 26 ALA C C 13 178.345 0.000 . . . . . A 26 ALA C . 19673 1 305 . 1 1 26 26 ALA CA C 13 55.254 0.000 . . . . . A 26 ALA CA . 19673 1 306 . 1 1 26 26 ALA CB C 13 17.728 0.000 . . . . . A 26 ALA CB . 19673 1 307 . 1 1 26 26 ALA N N 15 121.150 0.000 . . . . . A 26 ALA N . 19673 1 308 . 1 1 27 27 TYR H H 1 8.686 0.000 . . . . . A 27 TYR H . 19673 1 309 . 1 1 27 27 TYR HA H 1 4.290 0.000 . . . . . A 27 TYR HA . 19673 1 310 . 1 1 27 27 TYR HB2 H 1 3.467 0.000 . . . . . A 27 TYR HB2 . 19673 1 311 . 1 1 27 27 TYR HB3 H 1 3.305 0.000 . . . . . A 27 TYR HB3 . 19673 1 312 . 1 1 27 27 TYR HD1 H 1 7.095 0.000 . . . . . A 27 TYR HD1 . 19673 1 313 . 1 1 27 27 TYR HD2 H 1 7.095 0.000 . . . . . A 27 TYR HD2 . 19673 1 314 . 1 1 27 27 TYR HE1 H 1 6.915 0.000 . . . . . A 27 TYR HE1 . 19673 1 315 . 1 1 27 27 TYR HE2 H 1 6.915 0.000 . . . . . A 27 TYR HE2 . 19673 1 316 . 1 1 27 27 TYR C C 13 176.867 0.000 . . . . . A 27 TYR C . 19673 1 317 . 1 1 27 27 TYR CA C 13 61.979 0.000 . . . . . A 27 TYR CA . 19673 1 318 . 1 1 27 27 TYR CB C 13 38.526 0.000 . . . . . A 27 TYR CB . 19673 1 319 . 1 1 27 27 TYR CD2 C 13 132.456 0.000 . . . . . A 27 TYR CD2 . 19673 1 320 . 1 1 27 27 TYR CE2 C 13 117.677 0.000 . . . . . A 27 TYR CE2 . 19673 1 321 . 1 1 27 27 TYR N N 15 118.180 0.000 . . . . . A 27 TYR N . 19673 1 322 . 1 1 28 28 ILE H H 1 8.537 0.000 . . . . . A 28 ILE H . 19673 1 323 . 1 1 28 28 ILE HA H 1 3.595 0.000 . . . . . A 28 ILE HA . 19673 1 324 . 1 1 28 28 ILE HB H 1 2.158 0.000 . . . . . A 28 ILE HB . 19673 1 325 . 1 1 28 28 ILE HG12 H 1 2.141 0.000 . . . . . A 28 ILE HG12 . 19673 1 326 . 1 1 28 28 ILE HG13 H 1 1.410 0.000 . . . . . A 28 ILE HG13 . 19673 1 327 . 1 1 28 28 ILE HG21 H 1 1.033 0.000 . . . . . A 28 ILE HG21 . 19673 1 328 . 1 1 28 28 ILE HG22 H 1 1.033 0.000 . . . . . A 28 ILE HG22 . 19673 1 329 . 1 1 28 28 ILE HG23 H 1 1.033 0.000 . . . . . A 28 ILE HG23 . 19673 1 330 . 1 1 28 28 ILE HD11 H 1 1.037 0.000 . . . . . A 28 ILE HD11 . 19673 1 331 . 1 1 28 28 ILE HD12 H 1 1.037 0.000 . . . . . A 28 ILE HD12 . 19673 1 332 . 1 1 28 28 ILE HD13 H 1 1.037 0.000 . . . . . A 28 ILE HD13 . 19673 1 333 . 1 1 28 28 ILE C C 13 177.922 0.000 . . . . . A 28 ILE C . 19673 1 334 . 1 1 28 28 ILE CA C 13 64.740 0.000 . . . . . A 28 ILE CA . 19673 1 335 . 1 1 28 28 ILE CB C 13 37.375 0.000 . . . . . A 28 ILE CB . 19673 1 336 . 1 1 28 28 ILE CG1 C 13 28.936 0.000 . . . . . A 28 ILE CG1 . 19673 1 337 . 1 1 28 28 ILE CG2 C 13 17.352 0.000 . . . . . A 28 ILE CG2 . 19673 1 338 . 1 1 28 28 ILE CD1 C 13 13.016 0.000 . . . . . A 28 ILE CD1 . 19673 1 339 . 1 1 28 28 ILE N N 15 118.426 0.000 . . . . . A 28 ILE N . 19673 1 340 . 1 1 29 29 ALA H H 1 8.920 0.000 . . . . . A 29 ALA H . 19673 1 341 . 1 1 29 29 ALA HA H 1 4.013 0.000 . . . . . A 29 ALA HA . 19673 1 342 . 1 1 29 29 ALA HB1 H 1 1.486 0.000 . . . . . A 29 ALA HB1 . 19673 1 343 . 1 1 29 29 ALA HB2 H 1 1.486 0.000 . . . . . A 29 ALA HB2 . 19673 1 344 . 1 1 29 29 ALA HB3 H 1 1.486 0.000 . . . . . A 29 ALA HB3 . 19673 1 345 . 1 1 29 29 ALA C C 13 178.779 0.000 . . . . . A 29 ALA C . 19673 1 346 . 1 1 29 29 ALA CA C 13 55.299 0.000 . . . . . A 29 ALA CA . 19673 1 347 . 1 1 29 29 ALA CB C 13 17.974 0.000 . . . . . A 29 ALA CB . 19673 1 348 . 1 1 29 29 ALA N N 15 121.944 0.000 . . . . . A 29 ALA N . 19673 1 349 . 1 1 30 30 PHE H H 1 8.868 0.000 . . . . . A 30 PHE H . 19673 1 350 . 1 1 30 30 PHE HA H 1 4.347 0.000 . . . . . A 30 PHE HA . 19673 1 351 . 1 1 30 30 PHE HB2 H 1 3.384 0.000 . . . . . A 30 PHE HB2 . 19673 1 352 . 1 1 30 30 PHE HB3 H 1 3.325 0.000 . . . . . A 30 PHE HB3 . 19673 1 353 . 1 1 30 30 PHE HD1 H 1 7.318 0.000 . . . . . A 30 PHE HD1 . 19673 1 354 . 1 1 30 30 PHE HD2 H 1 7.318 0.000 . . . . . A 30 PHE HD2 . 19673 1 355 . 1 1 30 30 PHE HE1 H 1 7.494 0.000 . . . . . A 30 PHE HE1 . 19673 1 356 . 1 1 30 30 PHE HE2 H 1 7.494 0.000 . . . . . A 30 PHE HE2 . 19673 1 357 . 1 1 30 30 PHE HZ H 1 7.434 0.000 . . . . . A 30 PHE HZ . 19673 1 358 . 1 1 30 30 PHE C C 13 177.543 0.000 . . . . . A 30 PHE C . 19673 1 359 . 1 1 30 30 PHE CA C 13 61.206 0.000 . . . . . A 30 PHE CA . 19673 1 360 . 1 1 30 30 PHE CB C 13 39.066 0.000 . . . . . A 30 PHE CB . 19673 1 361 . 1 1 30 30 PHE CD2 C 13 131.700 0.000 . . . . . A 30 PHE CD2 . 19673 1 362 . 1 1 30 30 PHE CE2 C 13 131.052 0.000 . . . . . A 30 PHE CE2 . 19673 1 363 . 1 1 30 30 PHE CZ C 13 130.922 0.000 . . . . . A 30 PHE CZ . 19673 1 364 . 1 1 30 30 PHE N N 15 117.662 0.000 . . . . . A 30 PHE N . 19673 1 365 . 1 1 31 31 LYS H H 1 8.437 0.000 . . . . . A 31 LYS H . 19673 1 366 . 1 1 31 31 LYS HA H 1 3.994 0.000 . . . . . A 31 LYS HA . 19673 1 367 . 1 1 31 31 LYS HB2 H 1 1.897 0.000 . . . . . A 31 LYS HB2 . 19673 1 368 . 1 1 31 31 LYS HB3 H 1 1.799 0.000 . . . . . A 31 LYS HB3 . 19673 1 369 . 1 1 31 31 LYS HG2 H 1 1.374 0.000 . . . . . A 31 LYS HG2 . 19673 1 370 . 1 1 31 31 LYS HG3 H 1 1.296 0.000 . . . . . A 31 LYS HG3 . 19673 1 371 . 1 1 31 31 LYS HD2 H 1 1.679 0.000 . . . . . A 31 LYS HD2 . 19673 1 372 . 1 1 31 31 LYS HD3 H 1 1.679 0.000 . . . . . A 31 LYS HD3 . 19673 1 373 . 1 1 31 31 LYS HE2 H 1 3.087 0.000 . . . . . A 31 LYS HE2 . 19673 1 374 . 1 1 31 31 LYS HE3 H 1 2.964 0.000 . . . . . A 31 LYS HE3 . 19673 1 375 . 1 1 31 31 LYS C C 13 179.148 0.000 . . . . . A 31 LYS C . 19673 1 376 . 1 1 31 31 LYS CA C 13 57.831 0.000 . . . . . A 31 LYS CA . 19673 1 377 . 1 1 31 31 LYS CB C 13 31.119 0.000 . . . . . A 31 LYS CB . 19673 1 378 . 1 1 31 31 LYS CG C 13 23.962 0.000 . . . . . A 31 LYS CG . 19673 1 379 . 1 1 31 31 LYS CD C 13 27.790 0.000 . . . . . A 31 LYS CD . 19673 1 380 . 1 1 31 31 LYS CE C 13 41.553 0.000 . . . . . A 31 LYS CE . 19673 1 381 . 1 1 31 31 LYS N N 15 118.519 0.000 . . . . . A 31 LYS N . 19673 1 382 . 1 1 32 32 ARG H H 1 8.311 0.000 . . . . . A 32 ARG H . 19673 1 383 . 1 1 32 32 ARG HA H 1 4.265 0.000 . . . . . A 32 ARG HA . 19673 1 384 . 1 1 32 32 ARG HB2 H 1 1.996 0.000 . . . . . A 32 ARG HB2 . 19673 1 385 . 1 1 32 32 ARG HB3 H 1 1.996 0.000 . . . . . A 32 ARG HB3 . 19673 1 386 . 1 1 32 32 ARG HG2 H 1 1.737 0.000 . . . . . A 32 ARG HG2 . 19673 1 387 . 1 1 32 32 ARG HG3 H 1 1.737 0.000 . . . . . A 32 ARG HG3 . 19673 1 388 . 1 1 32 32 ARG HD2 H 1 3.252 0.000 . . . . . A 32 ARG HD2 . 19673 1 389 . 1 1 32 32 ARG HD3 H 1 3.137 0.000 . . . . . A 32 ARG HD3 . 19673 1 390 . 1 1 32 32 ARG HE H 1 7.759 0.000 . . . . . A 32 ARG HE . 19673 1 391 . 1 1 32 32 ARG C C 13 178.041 0.000 . . . . . A 32 ARG C . 19673 1 392 . 1 1 32 32 ARG CA C 13 57.623 0.000 . . . . . A 32 ARG CA . 19673 1 393 . 1 1 32 32 ARG CB C 13 29.828 0.000 . . . . . A 32 ARG CB . 19673 1 394 . 1 1 32 32 ARG CG C 13 27.234 0.000 . . . . . A 32 ARG CG . 19673 1 395 . 1 1 32 32 ARG CD C 13 42.611 0.000 . . . . . A 32 ARG CD . 19673 1 396 . 1 1 32 32 ARG N N 15 118.783 0.000 . . . . . A 32 ARG N . 19673 1 397 . 1 1 32 32 ARG NE N 15 120.295 0.000 . . . . . A 32 ARG NE . 19673 1 398 . 1 1 33 33 TRP H H 1 8.579 0.000 . . . . . A 33 TRP H . 19673 1 399 . 1 1 33 33 TRP HA H 1 4.515 0.000 . . . . . A 33 TRP HA . 19673 1 400 . 1 1 33 33 TRP HB2 H 1 3.418 0.000 . . . . . A 33 TRP HB2 . 19673 1 401 . 1 1 33 33 TRP HB3 H 1 3.418 0.000 . . . . . A 33 TRP HB3 . 19673 1 402 . 1 1 33 33 TRP HD1 H 1 7.312 0.000 . . . . . A 33 TRP HD1 . 19673 1 403 . 1 1 33 33 TRP HE3 H 1 7.572 0.000 . . . . . A 33 TRP HE3 . 19673 1 404 . 1 1 33 33 TRP HZ2 H 1 7.624 0.000 . . . . . A 33 TRP HZ2 . 19673 1 405 . 1 1 33 33 TRP HZ3 H 1 7.114 0.000 . . . . . A 33 TRP HZ3 . 19673 1 406 . 1 1 33 33 TRP HH2 H 1 7.256 0.000 . . . . . A 33 TRP HH2 . 19673 1 407 . 1 1 33 33 TRP C C 13 176.935 0.000 . . . . . A 33 TRP C . 19673 1 408 . 1 1 33 33 TRP CA C 13 59.427 0.000 . . . . . A 33 TRP CA . 19673 1 409 . 1 1 33 33 TRP CB C 13 28.903 0.000 . . . . . A 33 TRP CB . 19673 1 410 . 1 1 33 33 TRP CD1 C 13 126.271 0.000 . . . . . A 33 TRP CD1 . 19673 1 411 . 1 1 33 33 TRP CE3 C 13 120.530 0.000 . . . . . A 33 TRP CE3 . 19673 1 412 . 1 1 33 33 TRP CZ2 C 13 114.325 0.000 . . . . . A 33 TRP CZ2 . 19673 1 413 . 1 1 33 33 TRP CZ3 C 13 121.129 0.000 . . . . . A 33 TRP CZ3 . 19673 1 414 . 1 1 33 33 TRP CH2 C 13 123.834 0.000 . . . . . A 33 TRP CH2 . 19673 1 415 . 1 1 33 33 TRP N N 15 121.389 0.000 . . . . . A 33 TRP N . 19673 1 416 . 1 1 34 34 ASN H H 1 8.313 0.000 . . . . . A 34 ASN H . 19673 1 417 . 1 1 34 34 ASN HA H 1 4.518 0.000 . . . . . A 34 ASN HA . 19673 1 418 . 1 1 34 34 ASN HB2 H 1 2.723 0.000 . . . . . A 34 ASN HB2 . 19673 1 419 . 1 1 34 34 ASN HB3 H 1 2.532 0.000 . . . . . A 34 ASN HB3 . 19673 1 420 . 1 1 34 34 ASN HD21 H 1 7.302 0.000 . . . . . A 34 ASN HD21 . 19673 1 421 . 1 1 34 34 ASN HD22 H 1 6.670 0.000 . . . . . A 34 ASN HD22 . 19673 1 422 . 1 1 34 34 ASN C C 13 175.770 0.000 . . . . . A 34 ASN C . 19673 1 423 . 1 1 34 34 ASN CA C 13 54.119 0.000 . . . . . A 34 ASN CA . 19673 1 424 . 1 1 34 34 ASN CB C 13 38.987 0.000 . . . . . A 34 ASN CB . 19673 1 425 . 1 1 34 34 ASN N N 15 117.319 0.000 . . . . . A 34 ASN N . 19673 1 426 . 1 1 34 34 ASN ND2 N 15 112.261 0.000 . . . . . A 34 ASN ND2 . 19673 1 427 . 1 1 35 35 SER H H 1 7.952 0.000 . . . . . A 35 SER H . 19673 1 428 . 1 1 35 35 SER HA H 1 4.481 0.000 . . . . . A 35 SER HA . 19673 1 429 . 1 1 35 35 SER HB2 H 1 4.048 0.000 . . . . . A 35 SER HB2 . 19673 1 430 . 1 1 35 35 SER HB3 H 1 4.048 0.000 . . . . . A 35 SER HB3 . 19673 1 431 . 1 1 35 35 SER C C 13 174.852 0.000 . . . . . A 35 SER C . 19673 1 432 . 1 1 35 35 SER CA C 13 59.319 0.000 . . . . . A 35 SER CA . 19673 1 433 . 1 1 35 35 SER CB C 13 63.433 0.000 . . . . . A 35 SER CB . 19673 1 434 . 1 1 35 35 SER N N 15 114.896 0.000 . . . . . A 35 SER N . 19673 1 435 . 1 1 36 36 SER H H 1 8.094 0.000 . . . . . A 36 SER H . 19673 1 436 . 1 1 36 36 SER HA H 1 4.518 0.000 . . . . . A 36 SER HA . 19673 1 437 . 1 1 36 36 SER HB2 H 1 4.021 0.000 . . . . . A 36 SER HB2 . 19673 1 438 . 1 1 36 36 SER HB3 H 1 4.021 0.000 . . . . . A 36 SER HB3 . 19673 1 439 . 1 1 36 36 SER C C 13 174.485 0.000 . . . . . A 36 SER C . 19673 1 440 . 1 1 36 36 SER CA C 13 58.833 0.000 . . . . . A 36 SER CA . 19673 1 441 . 1 1 36 36 SER CB C 13 63.445 0.000 . . . . . A 36 SER CB . 19673 1 442 . 1 1 36 36 SER N N 15 117.172 0.000 . . . . . A 36 SER N . 19673 1 443 . 1 1 37 37 LYS H H 1 8.011 0.000 . . . . . A 37 LYS H . 19673 1 444 . 1 1 37 37 LYS HA H 1 4.374 0.000 . . . . . A 37 LYS HA . 19673 1 445 . 1 1 37 37 LYS HB2 H 1 1.891 0.000 . . . . . A 37 LYS HB2 . 19673 1 446 . 1 1 37 37 LYS HB3 H 1 1.796 0.000 . . . . . A 37 LYS HB3 . 19673 1 447 . 1 1 37 37 LYS HG2 H 1 1.428 0.000 . . . . . A 37 LYS HG2 . 19673 1 448 . 1 1 37 37 LYS HG3 H 1 1.428 0.000 . . . . . A 37 LYS HG3 . 19673 1 449 . 1 1 37 37 LYS HD2 H 1 1.698 0.000 . . . . . A 37 LYS HD2 . 19673 1 450 . 1 1 37 37 LYS HD3 H 1 1.698 0.000 . . . . . A 37 LYS HD3 . 19673 1 451 . 1 1 37 37 LYS HE2 H 1 2.991 0.000 . . . . . A 37 LYS HE2 . 19673 1 452 . 1 1 37 37 LYS HE3 H 1 2.991 0.000 . . . . . A 37 LYS HE3 . 19673 1 453 . 1 1 37 37 LYS C C 13 176.339 0.000 . . . . . A 37 LYS C . 19673 1 454 . 1 1 37 37 LYS CA C 13 56.197 0.000 . . . . . A 37 LYS CA . 19673 1 455 . 1 1 37 37 LYS CB C 13 32.357 0.000 . . . . . A 37 LYS CB . 19673 1 456 . 1 1 37 37 LYS CG C 13 24.218 0.000 . . . . . A 37 LYS CG . 19673 1 457 . 1 1 37 37 LYS CD C 13 28.606 0.000 . . . . . A 37 LYS CD . 19673 1 458 . 1 1 37 37 LYS CE C 13 41.853 0.000 . . . . . A 37 LYS CE . 19673 1 459 . 1 1 37 37 LYS N N 15 122.146 0.000 . . . . . A 37 LYS N . 19673 1 460 . 1 1 38 38 GLN H H 1 8.177 0.000 . . . . . A 38 GLN H . 19673 1 461 . 1 1 38 38 GLN HA H 1 4.418 0.000 . . . . . A 38 GLN HA . 19673 1 462 . 1 1 38 38 GLN HB2 H 1 2.206 0.000 . . . . . A 38 GLN HB2 . 19673 1 463 . 1 1 38 38 GLN HB3 H 1 2.073 0.000 . . . . . A 38 GLN HB3 . 19673 1 464 . 1 1 38 38 GLN HG2 H 1 2.459 0.000 . . . . . A 38 GLN HG2 . 19673 1 465 . 1 1 38 38 GLN HG3 H 1 2.459 0.000 . . . . . A 38 GLN HG3 . 19673 1 466 . 1 1 38 38 GLN C C 13 175.424 0.000 . . . . . A 38 GLN C . 19673 1 467 . 1 1 38 38 GLN CA C 13 55.646 0.000 . . . . . A 38 GLN CA . 19673 1 468 . 1 1 38 38 GLN CB C 13 29.129 0.000 . . . . . A 38 GLN CB . 19673 1 469 . 1 1 38 38 GLN CG C 13 33.505 0.000 . . . . . A 38 GLN CG . 19673 1 470 . 1 1 38 38 GLN N N 15 120.055 0.000 . . . . . A 38 GLN N . 19673 1 471 . 1 1 39 39 ASN H H 1 8.379 0.000 . . . . . A 39 ASN H . 19673 1 472 . 1 1 39 39 ASN HA H 1 4.808 0.000 . . . . . A 39 ASN HA . 19673 1 473 . 1 1 39 39 ASN HB2 H 1 2.864 0.000 . . . . . A 39 ASN HB2 . 19673 1 474 . 1 1 39 39 ASN HB3 H 1 2.864 0.000 . . . . . A 39 ASN HB3 . 19673 1 475 . 1 1 39 39 ASN C C 13 174.550 0.000 . . . . . A 39 ASN C . 19673 1 476 . 1 1 39 39 ASN CA C 13 53.040 0.000 . . . . . A 39 ASN CA . 19673 1 477 . 1 1 39 39 ASN N N 15 119.734 0.000 . . . . . A 39 ASN N . 19673 1 478 . 1 1 40 40 LYS H H 1 8.220 0.000 . . . . . A 40 LYS H . 19673 1 479 . 1 1 40 40 LYS HA H 1 4.450 0.000 . . . . . A 40 LYS HA . 19673 1 480 . 1 1 40 40 LYS HB2 H 1 1.974 0.000 . . . . . A 40 LYS HB2 . 19673 1 481 . 1 1 40 40 LYS HB3 H 1 1.861 0.000 . . . . . A 40 LYS HB3 . 19673 1 482 . 1 1 40 40 LYS HG2 H 1 1.534 0.000 . . . . . A 40 LYS HG2 . 19673 1 483 . 1 1 40 40 LYS HG3 H 1 1.534 0.000 . . . . . A 40 LYS HG3 . 19673 1 484 . 1 1 40 40 LYS HD2 H 1 1.796 0.000 . . . . . A 40 LYS HD2 . 19673 1 485 . 1 1 40 40 LYS HD3 H 1 1.796 0.000 . . . . . A 40 LYS HD3 . 19673 1 486 . 1 1 40 40 LYS HE2 H 1 3.114 0.000 . . . . . A 40 LYS HE2 . 19673 1 487 . 1 1 40 40 LYS HE3 H 1 3.114 0.000 . . . . . A 40 LYS HE3 . 19673 1 488 . 1 1 40 40 LYS CA C 13 56.131 0.000 . . . . . A 40 LYS CA . 19673 1 489 . 1 1 40 40 LYS CB C 13 32.775 0.000 . . . . . A 40 LYS CB . 19673 1 490 . 1 1 40 40 LYS CG C 13 24.242 0.000 . . . . . A 40 LYS CG . 19673 1 491 . 1 1 40 40 LYS CD C 13 28.690 0.000 . . . . . A 40 LYS CD . 19673 1 492 . 1 1 40 40 LYS CE C 13 41.932 0.000 . . . . . A 40 LYS CE . 19673 1 493 . 1 1 40 40 LYS N N 15 121.900 0.000 . . . . . A 40 LYS N . 19673 1 494 . 1 1 41 41 GLN H H 1 8.004 0.000 . . . . . A 41 GLN H . 19673 1 495 . 1 1 41 41 GLN HA H 1 4.287 0.000 . . . . . A 41 GLN HA . 19673 1 496 . 1 1 41 41 GLN HB2 H 1 2.205 0.000 . . . . . A 41 GLN HB2 . 19673 1 497 . 1 1 41 41 GLN HB3 H 1 2.036 0.000 . . . . . A 41 GLN HB3 . 19673 1 498 . 1 1 41 41 GLN HG2 H 1 2.404 0.000 . . . . . A 41 GLN HG2 . 19673 1 499 . 1 1 41 41 GLN HG3 H 1 2.404 0.000 . . . . . A 41 GLN HG3 . 19673 1 500 . 1 1 41 41 GLN CA C 13 57.168 0.000 . . . . . A 41 GLN CA . 19673 1 501 . 1 1 41 41 GLN CB C 13 30.260 0.000 . . . . . A 41 GLN CB . 19673 1 502 . 1 1 41 41 GLN CG C 13 34.111 0.000 . . . . . A 41 GLN CG . 19673 1 503 . 1 1 41 41 GLN N N 15 126.738 0.000 . . . . . A 41 GLN N . 19673 1 stop_ save_