data_16642 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16642 _Entry.Title ; High resolution structure of the second SH3 domain of CD2AP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-21 _Entry.Accession_date 2009-12-21 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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 Jose-Luis 'Ortega Roldan' . . . 16642 2 Ana Azuaga . I. . 16642 3 Nico 'van Nuland' . A.J. . 16642 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 . 'not applicable' 'not applicable' . 16642 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID protein . 16642 'SH3 domain' . 16642 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16642 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 428 16642 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 2 . . 2011-07-01 2009-12-21 update BMRB 'update entry citation' 16642 1 . . 2011-05-04 2009-12-21 original author 'original release' 16642 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2FEI 'SH3-B of CMS' 16642 PDB 2JTE 'SH3-C of CD2AP' 16642 PDB 2KRN 'BMRB Entry Tracking System' 16642 PDB 2O2O 'SH3-B of CIN85' 16642 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16642 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21519904 _Citation.Full_citation . _Citation.Title 'Solution structure, dynamics and thermodynamics of the three SH3 domains of CD2AP.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 50 _Citation.Journal_issue 2 _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 103 _Citation.Page_last 117 _Citation.Year 2011 _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 'Jose L Ortega' Roldan . . . 16642 1 2 Martin Blackledge . . . 16642 1 3 Nico 'van Nuland' . A.J. . 16642 1 4 Ana Azuaga . I. . 16642 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CD2AP 16642 1 'SH3 domain' 16642 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16642 _Assembly.ID 1 _Assembly.Name 'CD2AP SH3-B monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'CD2AP SH3-B monomer' 1 $SH3-B A . yes native no no . . . 16642 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SH3-B _Entity.Sf_category entity _Entity.Sf_framecode SH3-B _Entity.Entry_ID 16642 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SH3-B _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMGRQCKVLFDYSPQNEDE LELIVGDVIDVIEEVEEGWW SGTLNNKLGLFPSNFVKELE ; _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6817.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2KRN . "High Resolution Structure Of The Second Sh3 Domain Of Cd2ap" . . . . . 100.00 60 100.00 100.00 4.94e-34 . . . . 16642 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 . GLY . 16642 1 2 . SER . 16642 1 3 . MET . 16642 1 4 . GLY . 16642 1 5 . ARG . 16642 1 6 . GLN . 16642 1 7 . CYS . 16642 1 8 . LYS . 16642 1 9 . VAL . 16642 1 10 . LEU . 16642 1 11 . PHE . 16642 1 12 . ASP . 16642 1 13 . TYR . 16642 1 14 . SER . 16642 1 15 . PRO . 16642 1 16 . GLN . 16642 1 17 . ASN . 16642 1 18 . GLU . 16642 1 19 . ASP . 16642 1 20 . GLU . 16642 1 21 . LEU . 16642 1 22 . GLU . 16642 1 23 . LEU . 16642 1 24 . ILE . 16642 1 25 . VAL . 16642 1 26 . GLY . 16642 1 27 . ASP . 16642 1 28 . VAL . 16642 1 29 . ILE . 16642 1 30 . ASP . 16642 1 31 . VAL . 16642 1 32 . ILE . 16642 1 33 . GLU . 16642 1 34 . GLU . 16642 1 35 . VAL . 16642 1 36 . GLU . 16642 1 37 . GLU . 16642 1 38 . GLY . 16642 1 39 . TRP . 16642 1 40 . TRP . 16642 1 41 . SER . 16642 1 42 . GLY . 16642 1 43 . THR . 16642 1 44 . LEU . 16642 1 45 . ASN . 16642 1 46 . ASN . 16642 1 47 . LYS . 16642 1 48 . LEU . 16642 1 49 . GLY . 16642 1 50 . LEU . 16642 1 51 . PHE . 16642 1 52 . PRO . 16642 1 53 . SER . 16642 1 54 . ASN . 16642 1 55 . PHE . 16642 1 56 . VAL . 16642 1 57 . LYS . 16642 1 58 . GLU . 16642 1 59 . LEU . 16642 1 60 . GLU . 16642 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 16642 1 . SER 2 2 16642 1 . MET 3 3 16642 1 . GLY 4 4 16642 1 . ARG 5 5 16642 1 . GLN 6 6 16642 1 . CYS 7 7 16642 1 . LYS 8 8 16642 1 . VAL 9 9 16642 1 . LEU 10 10 16642 1 . PHE 11 11 16642 1 . ASP 12 12 16642 1 . TYR 13 13 16642 1 . SER 14 14 16642 1 . PRO 15 15 16642 1 . GLN 16 16 16642 1 . ASN 17 17 16642 1 . GLU 18 18 16642 1 . ASP 19 19 16642 1 . GLU 20 20 16642 1 . LEU 21 21 16642 1 . GLU 22 22 16642 1 . LEU 23 23 16642 1 . ILE 24 24 16642 1 . VAL 25 25 16642 1 . GLY 26 26 16642 1 . ASP 27 27 16642 1 . VAL 28 28 16642 1 . ILE 29 29 16642 1 . ASP 30 30 16642 1 . VAL 31 31 16642 1 . ILE 32 32 16642 1 . GLU 33 33 16642 1 . GLU 34 34 16642 1 . VAL 35 35 16642 1 . GLU 36 36 16642 1 . GLU 37 37 16642 1 . GLY 38 38 16642 1 . TRP 39 39 16642 1 . TRP 40 40 16642 1 . SER 41 41 16642 1 . GLY 42 42 16642 1 . THR 43 43 16642 1 . LEU 44 44 16642 1 . ASN 45 45 16642 1 . ASN 46 46 16642 1 . LYS 47 47 16642 1 . LEU 48 48 16642 1 . GLY 49 49 16642 1 . LEU 50 50 16642 1 . PHE 51 51 16642 1 . PRO 52 52 16642 1 . SER 53 53 16642 1 . ASN 54 54 16642 1 . PHE 55 55 16642 1 . VAL 56 56 16642 1 . LYS 57 57 16642 1 . GLU 58 58 16642 1 . LEU 59 59 16642 1 . GLU 60 60 16642 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 16642 _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 $SH3-B . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 16642 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 16642 _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 $SH3-B . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGAT-2 . . . . . . 16642 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16642 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SH3-B 'natural abundance' . . 1 $SH3-B . . 1 . . mM . . . . 16642 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 16642 _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 . mM 16642 1 pH 6.0 . pH 16642 1 pressure 1 . atm 16642 1 temperature 298 . K 16642 1 stop_ save_ ############################ # Computer software used # ############################ save_RECOORD _Software.Sf_category software _Software.Sf_framecode RECOORD _Software.Entry_ID 16642 _Software.ID 1 _Software.Name RECOORD _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Nederveen et al' . . 16642 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16642 1 'structure solution' 16642 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16642 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16642 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NOE assignment' 16642 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 16642 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _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 16642 _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 Varian 'Uniform NMR System' . 600 . . . 16642 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 16642 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16642 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16642 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 16642 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16642 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16642 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16642 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 16642 _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-1H TOCSY' . . . 16642 1 2 '2D 1H-1H NOESY' . . . 16642 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 SER H H 1 8.7280 0.015 . 1 . . . . 2 SER HN . 16642 1 2 . 1 1 2 2 SER HA H 1 4.4830 0.015 . 1 . . . . 2 SER HA . 16642 1 3 . 1 1 2 2 SER HB2 H 1 3.8520 0.015 . 2 . . . . 2 SER HB1 . 16642 1 4 . 1 1 2 2 SER HB3 H 1 3.8520 0.015 . 2 . . . . 2 SER HB2 . 16642 1 5 . 1 1 3 3 MET H H 1 8.5360 0.015 . 1 . . . . 3 MET HN . 16642 1 6 . 1 1 3 3 MET HA H 1 4.5160 0.015 . 1 . . . . 3 MET HA . 16642 1 7 . 1 1 3 3 MET HB2 H 1 1.9250 0.015 . 2 . . . . 3 MET HB1 . 16642 1 8 . 1 1 3 3 MET HB3 H 1 2.0570 0.015 . 2 . . . . 3 MET HB2 . 16642 1 9 . 1 1 3 3 MET HG2 H 1 2.4410 0.015 . 2 . . . . 3 MET HG1 . 16642 1 10 . 1 1 3 3 MET HG3 H 1 2.5350 0.015 . 2 . . . . 3 MET HG2 . 16642 1 11 . 1 1 4 4 GLY H H 1 8.2600 0.015 . 1 . . . . 4 GLY HN . 16642 1 12 . 1 1 4 4 GLY HA2 H 1 3.9760 0.015 . 2 . . . . 4 GLY HA1 . 16642 1 13 . 1 1 4 4 GLY HA3 H 1 3.9760 0.015 . 2 . . . . 4 GLY HA2 . 16642 1 14 . 1 1 5 5 ARG H H 1 8.3260 0.015 . 1 . . . . 5 ARG HN . 16642 1 15 . 1 1 5 5 ARG HA H 1 4.5030 0.015 . 1 . . . . 5 ARG HA . 16642 1 16 . 1 1 5 5 ARG HB2 H 1 1.6880 0.015 . 2 . . . . 5 ARG HB1 . 16642 1 17 . 1 1 5 5 ARG HB3 H 1 1.8250 0.015 . 2 . . . . 5 ARG HB2 . 16642 1 18 . 1 1 5 5 ARG HD2 H 1 2.9330 0.015 . 2 . . . . 5 ARG HD1 . 16642 1 19 . 1 1 5 5 ARG HD3 H 1 3.0860 0.015 . 2 . . . . 5 ARG HD2 . 16642 1 20 . 1 1 5 5 ARG HE H 1 7.5050 0.015 . 1 . . . . 5 ARG HE . 16642 1 21 . 1 1 5 5 ARG HG2 H 1 1.4890 0.015 . 2 . . . . 5 ARG HG1 . 16642 1 22 . 1 1 5 5 ARG HG3 H 1 1.6880 0.015 . 2 . . . . 5 ARG HG2 . 16642 1 23 . 1 1 6 6 GLN H H 1 8.9250 0.015 . 1 . . . . 6 GLN HN . 16642 1 24 . 1 1 6 6 GLN HA H 1 5.6300 0.015 . 1 . . . . 6 GLN HA . 16642 1 25 . 1 1 6 6 GLN HB2 H 1 1.8240 0.015 . 2 . . . . 6 GLN HB1 . 16642 1 26 . 1 1 6 6 GLN HB3 H 1 2.0210 0.015 . 2 . . . . 6 GLN HB2 . 16642 1 27 . 1 1 6 6 GLN HE21 H 1 8.0310 0.015 . 2 . . . . 6 GLN HE21 . 16642 1 28 . 1 1 6 6 GLN HE22 H 1 6.5820 0.015 . 2 . . . . 6 GLN HE22 . 16642 1 29 . 1 1 6 6 GLN HG2 H 1 2.3060 0.015 . 2 . . . . 6 GLN HG1 . 16642 1 30 . 1 1 6 6 GLN HG3 H 1 2.4400 0.015 . 2 . . . . 6 GLN HG2 . 16642 1 31 . 1 1 7 7 CYS H H 1 8.9980 0.015 . 1 . . . . 7 CYS HN . 16642 1 32 . 1 1 7 7 CYS HA H 1 5.3140 0.015 . 1 . . . . 7 CYS HA . 16642 1 33 . 1 1 7 7 CYS HB2 H 1 2.5010 0.015 . 2 . . . . 7 CYS HB1 . 16642 1 34 . 1 1 7 7 CYS HB3 H 1 2.7690 0.015 . 2 . . . . 7 CYS HB2 . 16642 1 35 . 1 1 7 7 CYS HG H 1 1.3830 0.015 . 1 . . . . 7 CYS HG . 16642 1 36 . 1 1 8 8 LYS H H 1 8.9940 0.015 . 1 . . . . 8 LYS HN . 16642 1 37 . 1 1 8 8 LYS HA H 1 5.3450 0.015 . 1 . . . . 8 LYS HA . 16642 1 38 . 1 1 8 8 LYS HB2 H 1 1.5480 0.015 . 2 . . . . 8 LYS HB1 . 16642 1 39 . 1 1 8 8 LYS HB3 H 1 1.6850 0.015 . 2 . . . . 8 LYS HB2 . 16642 1 40 . 1 1 8 8 LYS HD2 H 1 1.6140 0.015 . 2 . . . . 8 LYS HD1 . 16642 1 41 . 1 1 8 8 LYS HD3 H 1 1.6150 0.015 . 2 . . . . 8 LYS HD2 . 16642 1 42 . 1 1 8 8 LYS HE2 H 1 2.8740 0.015 . 2 . . . . 8 LYS HE1 . 16642 1 43 . 1 1 8 8 LYS HE3 H 1 2.8740 0.015 . 2 . . . . 8 LYS HE2 . 16642 1 44 . 1 1 8 8 LYS HG2 H 1 1.2400 0.015 . 2 . . . . 8 LYS HG1 . 16642 1 45 . 1 1 8 8 LYS HG3 H 1 1.3180 0.015 . 2 . . . . 8 LYS HG2 . 16642 1 46 . 1 1 9 9 VAL H H 1 8.9660 0.015 . 1 . . . . 9 VAL HN . 16642 1 47 . 1 1 9 9 VAL HA H 1 3.8560 0.015 . 1 . . . . 9 VAL HA . 16642 1 48 . 1 1 9 9 VAL HB H 1 2.1550 0.015 . 1 . . . . 9 VAL HB . 16642 1 49 . 1 1 9 9 VAL HG11 H 1 0.9030 0.015 . 2 . . . . 9 VAL HG11 . 16642 1 50 . 1 1 9 9 VAL HG12 H 1 0.9030 0.015 . 2 . . . . 9 VAL HG11 . 16642 1 51 . 1 1 9 9 VAL HG13 H 1 0.9030 0.015 . 2 . . . . 9 VAL HG11 . 16642 1 52 . 1 1 9 9 VAL HG21 H 1 0.9460 0.015 . 2 . . . . 9 VAL HG21 . 16642 1 53 . 1 1 9 9 VAL HG22 H 1 0.9460 0.015 . 2 . . . . 9 VAL HG21 . 16642 1 54 . 1 1 9 9 VAL HG23 H 1 0.9460 0.015 . 2 . . . . 9 VAL HG21 . 16642 1 55 . 1 1 10 10 LEU H H 1 9.1570 0.015 . 1 . . . . 10 LEU HN . 16642 1 56 . 1 1 10 10 LEU HA H 1 4.0540 0.015 . 1 . . . . 10 LEU HA . 16642 1 57 . 1 1 10 10 LEU HB2 H 1 0.9910 0.015 . 2 . . . . 10 LEU HB1 . 16642 1 58 . 1 1 10 10 LEU HB3 H 1 0.9910 0.015 . 2 . . . . 10 LEU HB2 . 16642 1 59 . 1 1 10 10 LEU HD11 H 1 0.6180 0.015 . 2 . . . . 10 LEU HD11 . 16642 1 60 . 1 1 10 10 LEU HD12 H 1 0.6180 0.015 . 2 . . . . 10 LEU HD11 . 16642 1 61 . 1 1 10 10 LEU HD13 H 1 0.6180 0.015 . 2 . . . . 10 LEU HD11 . 16642 1 62 . 1 1 10 10 LEU HD21 H 1 0.5560 0.015 . 2 . . . . 10 LEU HD21 . 16642 1 63 . 1 1 10 10 LEU HD22 H 1 0.5560 0.015 . 2 . . . . 10 LEU HD21 . 16642 1 64 . 1 1 10 10 LEU HD23 H 1 0.5560 0.015 . 2 . . . . 10 LEU HD21 . 16642 1 65 . 1 1 10 10 LEU HG H 1 1.3240 0.015 . 1 . . . . 10 LEU HG . 16642 1 66 . 1 1 11 11 PHE H H 1 7.0530 0.015 . 1 . . . . 11 PHE HN . 16642 1 67 . 1 1 11 11 PHE HA H 1 4.6690 0.015 . 1 . . . . 11 PHE HA . 16642 1 68 . 1 1 11 11 PHE HB2 H 1 2.3750 0.015 . 2 . . . . 11 PHE HB1 . 16642 1 69 . 1 1 11 11 PHE HB3 H 1 3.0530 0.015 . 2 . . . . 11 PHE HB2 . 16642 1 70 . 1 1 11 11 PHE HD1 H 1 6.8560 0.015 . 3 . . . . 11 PHE HD1 . 16642 1 71 . 1 1 11 11 PHE HD2 H 1 6.8560 0.015 . 3 . . . . 11 PHE HD2 . 16642 1 72 . 1 1 11 11 PHE HE1 H 1 7.1590 0.015 . 3 . . . . 11 PHE HE1 . 16642 1 73 . 1 1 11 11 PHE HE2 H 1 7.1590 0.015 . 3 . . . . 11 PHE HE2 . 16642 1 74 . 1 1 12 12 ASP H H 1 8.0730 0.015 . 1 . . . . 12 ASP HN . 16642 1 75 . 1 1 12 12 ASP HA H 1 4.5150 0.015 . 1 . . . . 12 ASP HA . 16642 1 76 . 1 1 12 12 ASP HB2 H 1 2.4940 0.015 . 2 . . . . 12 ASP HB1 . 16642 1 77 . 1 1 12 12 ASP HB3 H 1 2.7940 0.015 . 2 . . . . 12 ASP HB2 . 16642 1 78 . 1 1 13 13 TYR H H 1 8.9690 0.015 . 1 . . . . 13 TYR HN . 16642 1 79 . 1 1 13 13 TYR HA H 1 4.7580 0.015 . 1 . . . . 13 TYR HA . 16642 1 80 . 1 1 13 13 TYR HB2 H 1 2.6170 0.015 . 2 . . . . 13 TYR HB1 . 16642 1 81 . 1 1 13 13 TYR HB3 H 1 2.9320 0.015 . 2 . . . . 13 TYR HB2 . 16642 1 82 . 1 1 13 13 TYR HD1 H 1 7.0590 0.015 . 3 . . . . 13 TYR HD1 . 16642 1 83 . 1 1 13 13 TYR HD2 H 1 7.0580 0.015 . 3 . . . . 13 TYR HD2 . 16642 1 84 . 1 1 13 13 TYR HE1 H 1 6.9130 0.015 . 3 . . . . 13 TYR HE1 . 16642 1 85 . 1 1 13 13 TYR HE2 H 1 6.9110 0.015 . 3 . . . . 13 TYR HE2 . 16642 1 86 . 1 1 14 14 SER H H 1 7.7030 0.015 . 1 . . . . 14 SER HN . 16642 1 87 . 1 1 14 14 SER HA H 1 4.8720 0.015 . 1 . . . . 14 SER HA . 16642 1 88 . 1 1 14 14 SER HB2 H 1 3.5240 0.015 . 2 . . . . 14 SER HB1 . 16642 1 89 . 1 1 14 14 SER HB3 H 1 3.6780 0.015 . 2 . . . . 14 SER HB2 . 16642 1 90 . 1 1 15 15 PRO HA H 1 4.3960 0.015 . 1 . . . . 15 PRO HA . 16642 1 91 . 1 1 15 15 PRO HB2 H 1 2.2880 0.015 . 2 . . . . 15 PRO HB1 . 16642 1 92 . 1 1 15 15 PRO HB3 H 1 2.2870 0.015 . 2 . . . . 15 PRO HB2 . 16642 1 93 . 1 1 15 15 PRO HD2 H 1 3.6810 0.015 . 2 . . . . 15 PRO HD1 . 16642 1 94 . 1 1 15 15 PRO HD3 H 1 3.7810 0.015 . 2 . . . . 15 PRO HD2 . 16642 1 95 . 1 1 15 15 PRO HG2 H 1 1.9380 0.015 . 2 . . . . 15 PRO HG1 . 16642 1 96 . 1 1 15 15 PRO HG3 H 1 2.0180 0.015 . 2 . . . . 15 PRO HG2 . 16642 1 97 . 1 1 16 16 GLN H H 1 9.1190 0.015 . 1 . . . . 16 GLN HN . 16642 1 98 . 1 1 16 16 GLN HA H 1 4.2350 0.015 . 1 . . . . 16 GLN HA . 16642 1 99 . 1 1 16 16 GLN HB2 H 1 2.0820 0.015 . 2 . . . . 16 GLN HB1 . 16642 1 100 . 1 1 16 16 GLN HB3 H 1 2.2600 0.015 . 2 . . . . 16 GLN HB2 . 16642 1 101 . 1 1 16 16 GLN HE21 H 1 7.6680 0.015 . 2 . . . . 16 GLN HE21 . 16642 1 102 . 1 1 16 16 GLN HE22 H 1 6.8250 0.015 . 2 . . . . 16 GLN HE22 . 16642 1 103 . 1 1 16 16 GLN HG2 H 1 2.3890 0.015 . 2 . . . . 16 GLN HG1 . 16642 1 104 . 1 1 16 16 GLN HG3 H 1 2.5790 0.015 . 2 . . . . 16 GLN HG2 . 16642 1 105 . 1 1 17 17 ASN H H 1 7.4080 0.015 . 1 . . . . 17 ASN HN . 16642 1 106 . 1 1 17 17 ASN HA H 1 4.7090 0.015 . 1 . . . . 17 ASN HA . 16642 1 107 . 1 1 17 17 ASN HB2 H 1 2.7450 0.015 . 2 . . . . 17 ASN HB1 . 16642 1 108 . 1 1 17 17 ASN HB3 H 1 2.8680 0.015 . 2 . . . . 17 ASN HB2 . 16642 1 109 . 1 1 17 17 ASN HD21 H 1 7.4610 0.015 . 2 . . . . 17 ASN HD21 . 16642 1 110 . 1 1 17 17 ASN HD22 H 1 6.5870 0.015 . 2 . . . . 17 ASN HD22 . 16642 1 111 . 1 1 18 18 GLU H H 1 8.8770 0.015 . 1 . . . . 18 GLU HN . 16642 1 112 . 1 1 18 18 GLU HA H 1 4.2530 0.015 . 1 . . . . 18 GLU HA . 16642 1 113 . 1 1 18 18 GLU HB2 H 1 2.0630 0.015 . 2 . . . . 18 GLU HB1 . 16642 1 114 . 1 1 18 18 GLU HB3 H 1 2.1350 0.015 . 2 . . . . 18 GLU HB2 . 16642 1 115 . 1 1 18 18 GLU HG2 H 1 2.3330 0.015 . 2 . . . . 18 GLU HG1 . 16642 1 116 . 1 1 18 18 GLU HG3 H 1 2.3340 0.015 . 2 . . . . 18 GLU HG2 . 16642 1 117 . 1 1 19 19 ASP H H 1 8.5180 0.015 . 1 . . . . 19 ASP HN . 16642 1 118 . 1 1 19 19 ASP HA H 1 4.7770 0.015 . 1 . . . . 19 ASP HA . 16642 1 119 . 1 1 19 19 ASP HB2 H 1 2.7900 0.015 . 2 . . . . 19 ASP HB1 . 16642 1 120 . 1 1 19 19 ASP HB3 H 1 2.8300 0.015 . 2 . . . . 19 ASP HB2 . 16642 1 121 . 1 1 20 20 GLU H H 1 7.4070 0.015 . 1 . . . . 20 GLU HN . 16642 1 122 . 1 1 20 20 GLU HA H 1 5.1980 0.015 . 1 . . . . 20 GLU HA . 16642 1 123 . 1 1 20 20 GLU HB2 H 1 2.2090 0.015 . 2 . . . . 20 GLU HB1 . 16642 1 124 . 1 1 20 20 GLU HB3 H 1 2.2080 0.015 . 2 . . . . 20 GLU HB2 . 16642 1 125 . 1 1 20 20 GLU HG2 H 1 2.4390 0.015 . 2 . . . . 20 GLU HG1 . 16642 1 126 . 1 1 20 20 GLU HG3 H 1 2.5250 0.015 . 2 . . . . 20 GLU HG2 . 16642 1 127 . 1 1 21 21 LEU H H 1 8.7090 0.015 . 1 . . . . 21 LEU HN . 16642 1 128 . 1 1 21 21 LEU HA H 1 4.3720 0.015 . 1 . . . . 21 LEU HA . 16642 1 129 . 1 1 21 21 LEU HB2 H 1 1.5380 0.015 . 2 . . . . 21 LEU HB1 . 16642 1 130 . 1 1 21 21 LEU HB3 H 1 1.5380 0.015 . 2 . . . . 21 LEU HB2 . 16642 1 131 . 1 1 21 21 LEU HD11 H 1 0.8270 0.015 . 2 . . . . 21 LEU HD11 . 16642 1 132 . 1 1 21 21 LEU HD12 H 1 0.8270 0.015 . 2 . . . . 21 LEU HD11 . 16642 1 133 . 1 1 21 21 LEU HD13 H 1 0.8270 0.015 . 2 . . . . 21 LEU HD11 . 16642 1 134 . 1 1 21 21 LEU HD21 H 1 0.7670 0.015 . 2 . . . . 21 LEU HD21 . 16642 1 135 . 1 1 21 21 LEU HD22 H 1 0.7670 0.015 . 2 . . . . 21 LEU HD21 . 16642 1 136 . 1 1 21 21 LEU HD23 H 1 0.7670 0.015 . 2 . . . . 21 LEU HD21 . 16642 1 137 . 1 1 21 21 LEU HG H 1 1.3510 0.015 . 1 . . . . 21 LEU HG . 16642 1 138 . 1 1 22 22 GLU H H 1 7.8600 0.015 . 1 . . . . 22 GLU HN . 16642 1 139 . 1 1 22 22 GLU HA H 1 4.5840 0.015 . 1 . . . . 22 GLU HA . 16642 1 140 . 1 1 22 22 GLU HB2 H 1 2.0730 0.015 . 2 . . . . 22 GLU HB1 . 16642 1 141 . 1 1 22 22 GLU HB3 H 1 2.0730 0.015 . 2 . . . . 22 GLU HB2 . 16642 1 142 . 1 1 22 22 GLU HG2 H 1 1.8310 0.015 . 2 . . . . 22 GLU HG1 . 16642 1 143 . 1 1 22 22 GLU HG3 H 1 2.4430 0.015 . 2 . . . . 22 GLU HG2 . 16642 1 144 . 1 1 23 23 LEU H H 1 8.8160 0.015 . 1 . . . . 23 LEU HN . 16642 1 145 . 1 1 23 23 LEU HA H 1 4.8130 0.015 . 1 . . . . 23 LEU HA . 16642 1 146 . 1 1 23 23 LEU HB2 H 1 1.7300 0.015 . 2 . . . . 23 LEU HB1 . 16642 1 147 . 1 1 23 23 LEU HB3 H 1 2.1210 0.015 . 2 . . . . 23 LEU HB2 . 16642 1 148 . 1 1 23 23 LEU HD11 H 1 0.8360 0.015 . 2 . . . . 23 LEU HD11 . 16642 1 149 . 1 1 23 23 LEU HD12 H 1 0.8360 0.015 . 2 . . . . 23 LEU HD11 . 16642 1 150 . 1 1 23 23 LEU HD13 H 1 0.8360 0.015 . 2 . . . . 23 LEU HD11 . 16642 1 151 . 1 1 23 23 LEU HD21 H 1 0.5700 0.015 . 2 . . . . 23 LEU HD21 . 16642 1 152 . 1 1 23 23 LEU HD22 H 1 0.5700 0.015 . 2 . . . . 23 LEU HD21 . 16642 1 153 . 1 1 23 23 LEU HD23 H 1 0.5700 0.015 . 2 . . . . 23 LEU HD21 . 16642 1 154 . 1 1 23 23 LEU HG H 1 1.9160 0.015 . 1 . . . . 23 LEU HG . 16642 1 155 . 1 1 24 24 ILE H H 1 8.8840 0.015 . 1 . . . . 24 ILE HN . 16642 1 156 . 1 1 24 24 ILE HA H 1 4.7670 0.015 . 1 . . . . 24 ILE HA . 16642 1 157 . 1 1 24 24 ILE HB H 1 1.8400 0.015 . 1 . . . . 24 ILE HB . 16642 1 158 . 1 1 24 24 ILE HD11 H 1 0.8040 0.015 . 1 . . . . 24 ILE HD11 . 16642 1 159 . 1 1 24 24 ILE HD12 H 1 0.8040 0.015 . 1 . . . . 24 ILE HD11 . 16642 1 160 . 1 1 24 24 ILE HD13 H 1 0.8040 0.015 . 1 . . . . 24 ILE HD11 . 16642 1 161 . 1 1 24 24 ILE HG12 H 1 1.1050 0.015 . 2 . . . . 24 ILE HG11 . 16642 1 162 . 1 1 24 24 ILE HG13 H 1 1.3370 0.015 . 2 . . . . 24 ILE HG12 . 16642 1 163 . 1 1 24 24 ILE HG21 H 1 0.9040 0.015 . 1 . . . . 24 ILE HG21 . 16642 1 164 . 1 1 24 24 ILE HG22 H 1 0.9040 0.015 . 1 . . . . 24 ILE HG21 . 16642 1 165 . 1 1 24 24 ILE HG23 H 1 0.9040 0.015 . 1 . . . . 24 ILE HG21 . 16642 1 166 . 1 1 25 25 VAL H H 1 8.0950 0.015 . 1 . . . . 25 VAL HN . 16642 1 167 . 1 1 25 25 VAL HA H 1 2.9350 0.015 . 1 . . . . 25 VAL HA . 16642 1 168 . 1 1 25 25 VAL HB H 1 1.8160 0.015 . 1 . . . . 25 VAL HB . 16642 1 169 . 1 1 25 25 VAL HG11 H 1 0.7990 0.015 . 2 . . . . 25 VAL HG11 . 16642 1 170 . 1 1 25 25 VAL HG12 H 1 0.7990 0.015 . 2 . . . . 25 VAL HG11 . 16642 1 171 . 1 1 25 25 VAL HG13 H 1 0.7990 0.015 . 2 . . . . 25 VAL HG11 . 16642 1 172 . 1 1 25 25 VAL HG21 H 1 0.9000 0.015 . 2 . . . . 25 VAL HG21 . 16642 1 173 . 1 1 25 25 VAL HG22 H 1 0.9000 0.015 . 2 . . . . 25 VAL HG21 . 16642 1 174 . 1 1 25 25 VAL HG23 H 1 0.9000 0.015 . 2 . . . . 25 VAL HG21 . 16642 1 175 . 1 1 26 26 GLY H H 1 8.4230 0.015 . 1 . . . . 26 GLY HN . 16642 1 176 . 1 1 26 26 GLY HA2 H 1 3.3770 0.015 . 2 . . . . 26 GLY HA1 . 16642 1 177 . 1 1 26 26 GLY HA3 H 1 4.5000 0.015 . 2 . . . . 26 GLY HA2 . 16642 1 178 . 1 1 27 27 ASP H H 1 8.3800 0.015 . 1 . . . . 27 ASP HN . 16642 1 179 . 1 1 27 27 ASP HA H 1 4.4960 0.015 . 1 . . . . 27 ASP HA . 16642 1 180 . 1 1 27 27 ASP HB2 H 1 2.3940 0.015 . 2 . . . . 27 ASP HB1 . 16642 1 181 . 1 1 27 27 ASP HB3 H 1 2.8010 0.015 . 2 . . . . 27 ASP HB2 . 16642 1 182 . 1 1 28 28 VAL H H 1 8.1470 0.015 . 1 . . . . 28 VAL HN . 16642 1 183 . 1 1 28 28 VAL HA H 1 4.8780 0.015 . 1 . . . . 28 VAL HA . 16642 1 184 . 1 1 28 28 VAL HB H 1 1.8670 0.015 . 1 . . . . 28 VAL HB . 16642 1 185 . 1 1 28 28 VAL HG11 H 1 0.7770 0.015 . 2 . . . . 28 VAL HG11 . 16642 1 186 . 1 1 28 28 VAL HG12 H 1 0.7770 0.015 . 2 . . . . 28 VAL HG11 . 16642 1 187 . 1 1 28 28 VAL HG13 H 1 0.7770 0.015 . 2 . . . . 28 VAL HG11 . 16642 1 188 . 1 1 28 28 VAL HG21 H 1 0.9170 0.015 . 2 . . . . 28 VAL HG21 . 16642 1 189 . 1 1 28 28 VAL HG22 H 1 0.9170 0.015 . 2 . . . . 28 VAL HG21 . 16642 1 190 . 1 1 28 28 VAL HG23 H 1 0.9170 0.015 . 2 . . . . 28 VAL HG21 . 16642 1 191 . 1 1 29 29 ILE H H 1 8.7760 0.015 . 1 . . . . 29 ILE HN . 16642 1 192 . 1 1 29 29 ILE HA H 1 4.2460 0.015 . 1 . . . . 29 ILE HA . 16642 1 193 . 1 1 29 29 ILE HB H 1 1.3440 0.015 . 1 . . . . 29 ILE HB . 16642 1 194 . 1 1 29 29 ILE HD11 H 1 -0.1860 0.015 . 1 . . . . 29 ILE HD11 . 16642 1 195 . 1 1 29 29 ILE HD12 H 1 -0.1860 0.015 . 1 . . . . 29 ILE HD11 . 16642 1 196 . 1 1 29 29 ILE HD13 H 1 -0.1860 0.015 . 1 . . . . 29 ILE HD11 . 16642 1 197 . 1 1 29 29 ILE HG12 H 1 0.5110 0.015 . 2 . . . . 29 ILE HG11 . 16642 1 198 . 1 1 29 29 ILE HG13 H 1 1.1080 0.015 . 2 . . . . 29 ILE HG12 . 16642 1 199 . 1 1 29 29 ILE HG21 H 1 0.4590 0.015 . 1 . . . . 29 ILE HG21 . 16642 1 200 . 1 1 29 29 ILE HG22 H 1 0.4590 0.015 . 1 . . . . 29 ILE HG21 . 16642 1 201 . 1 1 29 29 ILE HG23 H 1 0.4590 0.015 . 1 . . . . 29 ILE HG21 . 16642 1 202 . 1 1 30 30 ASP H H 1 8.1950 0.015 . 1 . . . . 30 ASP HN . 16642 1 203 . 1 1 30 30 ASP HA H 1 5.0820 0.015 . 1 . . . . 30 ASP HA . 16642 1 204 . 1 1 30 30 ASP HB2 H 1 2.6830 0.015 . 2 . . . . 30 ASP HB1 . 16642 1 205 . 1 1 30 30 ASP HB3 H 1 2.8230 0.015 . 2 . . . . 30 ASP HB2 . 16642 1 206 . 1 1 31 31 VAL H H 1 8.5710 0.015 . 1 . . . . 31 VAL HN . 16642 1 207 . 1 1 31 31 VAL HA H 1 3.9770 0.015 . 1 . . . . 31 VAL HA . 16642 1 208 . 1 1 31 31 VAL HB H 1 1.9020 0.015 . 1 . . . . 31 VAL HB . 16642 1 209 . 1 1 31 31 VAL HG11 H 1 0.7110 0.015 . 2 . . . . 31 VAL HG11 . 16642 1 210 . 1 1 31 31 VAL HG12 H 1 0.7110 0.015 . 2 . . . . 31 VAL HG11 . 16642 1 211 . 1 1 31 31 VAL HG13 H 1 0.7110 0.015 . 2 . . . . 31 VAL HG11 . 16642 1 212 . 1 1 31 31 VAL HG21 H 1 1.1610 0.015 . 2 . . . . 31 VAL HG21 . 16642 1 213 . 1 1 31 31 VAL HG22 H 1 1.1610 0.015 . 2 . . . . 31 VAL HG21 . 16642 1 214 . 1 1 31 31 VAL HG23 H 1 1.1610 0.015 . 2 . . . . 31 VAL HG21 . 16642 1 215 . 1 1 32 32 ILE H H 1 9.4570 0.015 . 1 . . . . 32 ILE HN . 16642 1 216 . 1 1 32 32 ILE HA H 1 4.2190 0.015 . 1 . . . . 32 ILE HA . 16642 1 217 . 1 1 32 32 ILE HB H 1 1.8340 0.015 . 1 . . . . 32 ILE HB . 16642 1 218 . 1 1 32 32 ILE HD11 H 1 0.8180 0.015 . 1 . . . . 32 ILE HD11 . 16642 1 219 . 1 1 32 32 ILE HD12 H 1 0.8180 0.015 . 1 . . . . 32 ILE HD11 . 16642 1 220 . 1 1 32 32 ILE HD13 H 1 0.8180 0.015 . 1 . . . . 32 ILE HD11 . 16642 1 221 . 1 1 32 32 ILE HG12 H 1 1.1630 0.015 . 2 . . . . 32 ILE HG11 . 16642 1 222 . 1 1 32 32 ILE HG13 H 1 1.5590 0.015 . 2 . . . . 32 ILE HG12 . 16642 1 223 . 1 1 32 32 ILE HG21 H 1 0.8530 0.015 . 1 . . . . 32 ILE HG21 . 16642 1 224 . 1 1 32 32 ILE HG22 H 1 0.8530 0.015 . 1 . . . . 32 ILE HG21 . 16642 1 225 . 1 1 32 32 ILE HG23 H 1 0.8530 0.015 . 1 . . . . 32 ILE HG21 . 16642 1 226 . 1 1 33 33 GLU H H 1 7.7000 0.015 . 1 . . . . 33 GLU HN . 16642 1 227 . 1 1 33 33 GLU HA H 1 4.4910 0.015 . 1 . . . . 33 GLU HA . 16642 1 228 . 1 1 33 33 GLU HB2 H 1 1.8940 0.015 . 2 . . . . 33 GLU HB1 . 16642 1 229 . 1 1 33 33 GLU HB3 H 1 1.9890 0.015 . 2 . . . . 33 GLU HB2 . 16642 1 230 . 1 1 33 33 GLU HG2 H 1 1.9890 0.015 . 2 . . . . 33 GLU HG1 . 16642 1 231 . 1 1 33 33 GLU HG3 H 1 1.9890 0.015 . 2 . . . . 33 GLU HG2 . 16642 1 232 . 1 1 34 34 GLU H H 1 8.4750 0.015 . 1 . . . . 34 GLU HN . 16642 1 233 . 1 1 34 34 GLU HA H 1 4.2520 0.015 . 1 . . . . 34 GLU HA . 16642 1 234 . 1 1 34 34 GLU HB2 H 1 1.6650 0.015 . 2 . . . . 34 GLU HB1 . 16642 1 235 . 1 1 34 34 GLU HB3 H 1 1.7500 0.015 . 2 . . . . 34 GLU HB2 . 16642 1 236 . 1 1 34 34 GLU HG2 H 1 1.0430 0.015 . 2 . . . . 34 GLU HG1 . 16642 1 237 . 1 1 34 34 GLU HG3 H 1 1.4770 0.015 . 2 . . . . 34 GLU HG2 . 16642 1 238 . 1 1 35 35 VAL H H 1 8.0960 0.015 . 1 . . . . 35 VAL HN . 16642 1 239 . 1 1 35 35 VAL HA H 1 3.9300 0.015 . 1 . . . . 35 VAL HA . 16642 1 240 . 1 1 35 35 VAL HB H 1 1.9870 0.015 . 1 . . . . 35 VAL HB . 16642 1 241 . 1 1 35 35 VAL HG11 H 1 0.9290 0.015 . 2 . . . . 35 VAL HG11 . 16642 1 242 . 1 1 35 35 VAL HG12 H 1 0.9290 0.015 . 2 . . . . 35 VAL HG11 . 16642 1 243 . 1 1 35 35 VAL HG13 H 1 0.9290 0.015 . 2 . . . . 35 VAL HG11 . 16642 1 244 . 1 1 35 35 VAL HG21 H 1 0.9280 0.015 . 2 . . . . 35 VAL HG21 . 16642 1 245 . 1 1 35 35 VAL HG22 H 1 0.9280 0.015 . 2 . . . . 35 VAL HG21 . 16642 1 246 . 1 1 35 35 VAL HG23 H 1 0.9280 0.015 . 2 . . . . 35 VAL HG21 . 16642 1 247 . 1 1 36 36 GLU H H 1 8.3750 0.015 . 1 . . . . 36 GLU HN . 16642 1 248 . 1 1 36 36 GLU HA H 1 4.6130 0.015 . 1 . . . . 36 GLU HA . 16642 1 249 . 1 1 36 36 GLU HB2 H 1 2.0830 0.015 . 2 . . . . 36 GLU HB1 . 16642 1 250 . 1 1 36 36 GLU HB3 H 1 2.2440 0.015 . 2 . . . . 36 GLU HB2 . 16642 1 251 . 1 1 36 36 GLU HG2 H 1 2.2840 0.015 . 2 . . . . 36 GLU HG1 . 16642 1 252 . 1 1 36 36 GLU HG3 H 1 2.3210 0.015 . 2 . . . . 36 GLU HG2 . 16642 1 253 . 1 1 37 37 GLU H H 1 8.9400 0.015 . 1 . . . . 37 GLU HN . 16642 1 254 . 1 1 37 37 GLU HA H 1 4.1010 0.015 . 1 . . . . 37 GLU HA . 16642 1 255 . 1 1 37 37 GLU HB2 H 1 2.0260 0.015 . 2 . . . . 37 GLU HB1 . 16642 1 256 . 1 1 37 37 GLU HB3 H 1 2.0800 0.015 . 2 . . . . 37 GLU HB2 . 16642 1 257 . 1 1 37 37 GLU HG2 H 1 2.2800 0.015 . 2 . . . . 37 GLU HG1 . 16642 1 258 . 1 1 37 37 GLU HG3 H 1 2.2870 0.015 . 2 . . . . 37 GLU HG2 . 16642 1 259 . 1 1 38 38 GLY H H 1 8.8500 0.015 . 1 . . . . 38 GLY HN . 16642 1 260 . 1 1 38 38 GLY HA2 H 1 3.6190 0.015 . 2 . . . . 38 GLY HA1 . 16642 1 261 . 1 1 38 38 GLY HA3 H 1 3.9630 0.015 . 2 . . . . 38 GLY HA2 . 16642 1 262 . 1 1 39 39 TRP H H 1 8.2940 0.015 . 1 . . . . 39 TRP HN . 16642 1 263 . 1 1 39 39 TRP HA H 1 4.8910 0.015 . 1 . . . . 39 TRP HA . 16642 1 264 . 1 1 39 39 TRP HB2 H 1 2.7310 0.015 . 2 . . . . 39 TRP HB1 . 16642 1 265 . 1 1 39 39 TRP HB3 H 1 2.9060 0.015 . 2 . . . . 39 TRP HB2 . 16642 1 266 . 1 1 39 39 TRP HD1 H 1 7.0900 0.015 . 1 . . . . 39 TRP HD1 . 16642 1 267 . 1 1 39 39 TRP HE1 H 1 9.9470 0.015 . 1 . . . . 39 TRP HE1 . 16642 1 268 . 1 1 39 39 TRP HE3 H 1 6.5070 0.015 . 1 . . . . 39 TRP HE3 . 16642 1 269 . 1 1 39 39 TRP HH2 H 1 7.1850 0.015 . 1 . . . . 39 TRP HH2 . 16642 1 270 . 1 1 39 39 TRP HZ2 H 1 7.3750 0.015 . 1 . . . . 39 TRP HZ2 . 16642 1 271 . 1 1 39 39 TRP HZ3 H 1 7.1460 0.015 . 1 . . . . 39 TRP HZ3 . 16642 1 272 . 1 1 40 40 TRP H H 1 8.4830 0.015 . 1 . . . . 40 TRP HN . 16642 1 273 . 1 1 40 40 TRP HA H 1 5.3480 0.015 . 1 . . . . 40 TRP HA . 16642 1 274 . 1 1 40 40 TRP HB2 H 1 1.9810 0.015 . 2 . . . . 40 TRP HB1 . 16642 1 275 . 1 1 40 40 TRP HB3 H 1 2.8540 0.015 . 2 . . . . 40 TRP HB2 . 16642 1 276 . 1 1 40 40 TRP HD1 H 1 7.1560 0.015 . 1 . . . . 40 TRP HD1 . 16642 1 277 . 1 1 40 40 TRP HE1 H 1 10.0640 0.015 . 1 . . . . 40 TRP HE1 . 16642 1 278 . 1 1 40 40 TRP HE3 H 1 7.4510 0.015 . 1 . . . . 40 TRP HE3 . 16642 1 279 . 1 1 40 40 TRP HH2 H 1 7.1700 0.015 . 1 . . . . 40 TRP HH2 . 16642 1 280 . 1 1 40 40 TRP HZ2 H 1 7.4180 0.015 . 1 . . . . 40 TRP HZ2 . 16642 1 281 . 1 1 40 40 TRP HZ3 H 1 6.8740 0.015 . 1 . . . . 40 TRP HZ3 . 16642 1 282 . 1 1 41 41 SER H H 1 9.1170 0.015 . 1 . . . . 41 SER HN . 16642 1 283 . 1 1 41 41 SER HA H 1 5.6950 0.015 . 1 . . . . 41 SER HA . 16642 1 284 . 1 1 41 41 SER HB2 H 1 3.7190 0.015 . 2 . . . . 41 SER HB1 . 16642 1 285 . 1 1 41 41 SER HB3 H 1 3.7850 0.015 . 2 . . . . 41 SER HB2 . 16642 1 286 . 1 1 42 42 GLY H H 1 9.3160 0.015 . 1 . . . . 42 GLY HN . 16642 1 287 . 1 1 42 42 GLY HA2 H 1 4.2240 0.015 . 2 . . . . 42 GLY HA1 . 16642 1 288 . 1 1 42 42 GLY HA3 H 1 4.8110 0.015 . 2 . . . . 42 GLY HA2 . 16642 1 289 . 1 1 43 43 THR H H 1 8.9570 0.015 . 1 . . . . 43 THR HN . 16642 1 290 . 1 1 43 43 THR HA H 1 5.6990 0.015 . 1 . . . . 43 THR HA . 16642 1 291 . 1 1 43 43 THR HB H 1 3.9650 0.015 . 1 . . . . 43 THR HB . 16642 1 292 . 1 1 43 43 THR HG21 H 1 1.1430 0.015 . 1 . . . . 43 THR HG21 . 16642 1 293 . 1 1 43 43 THR HG22 H 1 1.1430 0.015 . 1 . . . . 43 THR HG21 . 16642 1 294 . 1 1 43 43 THR HG23 H 1 1.1430 0.015 . 1 . . . . 43 THR HG21 . 16642 1 295 . 1 1 44 44 LEU H H 1 8.6330 0.015 . 1 . . . . 44 LEU HN . 16642 1 296 . 1 1 44 44 LEU HA H 1 4.6820 0.015 . 1 . . . . 44 LEU HA . 16642 1 297 . 1 1 44 44 LEU HB2 H 1 1.3320 0.015 . 2 . . . . 44 LEU HB1 . 16642 1 298 . 1 1 44 44 LEU HB3 H 1 1.7750 0.015 . 2 . . . . 44 LEU HB2 . 16642 1 299 . 1 1 44 44 LEU HD11 H 1 0.9100 0.015 . 2 . . . . 44 LEU HD11 . 16642 1 300 . 1 1 44 44 LEU HD12 H 1 0.9100 0.015 . 2 . . . . 44 LEU HD11 . 16642 1 301 . 1 1 44 44 LEU HD13 H 1 0.9100 0.015 . 2 . . . . 44 LEU HD11 . 16642 1 302 . 1 1 44 44 LEU HD21 H 1 0.8750 0.015 . 2 . . . . 44 LEU HD21 . 16642 1 303 . 1 1 44 44 LEU HD22 H 1 0.8750 0.015 . 2 . . . . 44 LEU HD21 . 16642 1 304 . 1 1 44 44 LEU HD23 H 1 0.8750 0.015 . 2 . . . . 44 LEU HD21 . 16642 1 305 . 1 1 44 44 LEU HG H 1 1.4730 0.015 . 1 . . . . 44 LEU HG . 16642 1 306 . 1 1 45 45 ASN H H 1 9.7900 0.015 . 1 . . . . 45 ASN HN . 16642 1 307 . 1 1 45 45 ASN HA H 1 4.3430 0.015 . 1 . . . . 45 ASN HA . 16642 1 308 . 1 1 45 45 ASN HB2 H 1 2.7810 0.015 . 2 . . . . 45 ASN HB1 . 16642 1 309 . 1 1 45 45 ASN HB3 H 1 2.9740 0.015 . 2 . . . . 45 ASN HB2 . 16642 1 310 . 1 1 45 45 ASN HD21 H 1 7.7760 0.015 . 2 . . . . 45 ASN HD21 . 16642 1 311 . 1 1 45 45 ASN HD22 H 1 7.1390 0.015 . 2 . . . . 45 ASN HD22 . 16642 1 312 . 1 1 46 46 ASN H H 1 8.8780 0.015 . 1 . . . . 46 ASN HN . 16642 1 313 . 1 1 46 46 ASN HA H 1 4.1840 0.015 . 1 . . . . 46 ASN HA . 16642 1 314 . 1 1 46 46 ASN HB2 H 1 3.0390 0.015 . 2 . . . . 46 ASN HB1 . 16642 1 315 . 1 1 46 46 ASN HB3 H 1 3.0470 0.015 . 2 . . . . 46 ASN HB2 . 16642 1 316 . 1 1 46 46 ASN HD21 H 1 7.5300 0.015 . 2 . . . . 46 ASN HD21 . 16642 1 317 . 1 1 46 46 ASN HD22 H 1 6.8960 0.015 . 2 . . . . 46 ASN HD22 . 16642 1 318 . 1 1 47 47 LYS H H 1 7.8800 0.015 . 1 . . . . 47 LYS HN . 16642 1 319 . 1 1 47 47 LYS HA H 1 4.5890 0.015 . 1 . . . . 47 LYS HA . 16642 1 320 . 1 1 47 47 LYS HB2 H 1 1.7890 0.015 . 2 . . . . 47 LYS HB1 . 16642 1 321 . 1 1 47 47 LYS HB3 H 1 1.9100 0.015 . 2 . . . . 47 LYS HB2 . 16642 1 322 . 1 1 47 47 LYS HD2 H 1 1.6870 0.015 . 2 . . . . 47 LYS HD1 . 16642 1 323 . 1 1 47 47 LYS HD3 H 1 1.6870 0.015 . 2 . . . . 47 LYS HD2 . 16642 1 324 . 1 1 47 47 LYS HE2 H 1 3.0780 0.015 . 2 . . . . 47 LYS HE1 . 16642 1 325 . 1 1 47 47 LYS HE3 H 1 3.0800 0.015 . 2 . . . . 47 LYS HE2 . 16642 1 326 . 1 1 47 47 LYS HG2 H 1 1.3370 0.015 . 2 . . . . 47 LYS HG1 . 16642 1 327 . 1 1 47 47 LYS HG3 H 1 1.4840 0.015 . 2 . . . . 47 LYS HG2 . 16642 1 328 . 1 1 48 48 LEU H H 1 8.3180 0.015 . 1 . . . . 48 LEU HN . 16642 1 329 . 1 1 48 48 LEU HA H 1 5.2140 0.015 . 1 . . . . 48 LEU HA . 16642 1 330 . 1 1 48 48 LEU HB2 H 1 1.7120 0.015 . 2 . . . . 48 LEU HB1 . 16642 1 331 . 1 1 48 48 LEU HB3 H 1 1.7080 0.015 . 2 . . . . 48 LEU HB2 . 16642 1 332 . 1 1 48 48 LEU HD11 H 1 0.8420 0.015 . 2 . . . . 48 LEU HD11 . 16642 1 333 . 1 1 48 48 LEU HD12 H 1 0.8420 0.015 . 2 . . . . 48 LEU HD11 . 16642 1 334 . 1 1 48 48 LEU HD13 H 1 0.8420 0.015 . 2 . . . . 48 LEU HD11 . 16642 1 335 . 1 1 48 48 LEU HD21 H 1 0.8430 0.015 . 2 . . . . 48 LEU HD21 . 16642 1 336 . 1 1 48 48 LEU HD22 H 1 0.8430 0.015 . 2 . . . . 48 LEU HD21 . 16642 1 337 . 1 1 48 48 LEU HD23 H 1 0.8430 0.015 . 2 . . . . 48 LEU HD21 . 16642 1 338 . 1 1 48 48 LEU HG H 1 1.4850 0.015 . 1 . . . . 48 LEU HG . 16642 1 339 . 1 1 49 49 GLY H H 1 9.0820 0.015 . 1 . . . . 49 GLY HN . 16642 1 340 . 1 1 49 49 GLY HA2 H 1 3.9100 0.015 . 2 . . . . 49 GLY HA1 . 16642 1 341 . 1 1 49 49 GLY HA3 H 1 4.4640 0.015 . 2 . . . . 49 GLY HA2 . 16642 1 342 . 1 1 50 50 LEU H H 1 8.6110 0.015 . 1 . . . . 50 LEU HN . 16642 1 343 . 1 1 50 50 LEU HA H 1 5.6550 0.015 . 1 . . . . 50 LEU HA . 16642 1 344 . 1 1 50 50 LEU HB2 H 1 1.6760 0.015 . 2 . . . . 50 LEU HB1 . 16642 1 345 . 1 1 50 50 LEU HB3 H 1 1.7310 0.015 . 2 . . . . 50 LEU HB2 . 16642 1 346 . 1 1 50 50 LEU HD11 H 1 0.8110 0.015 . 2 . . . . 50 LEU HD11 . 16642 1 347 . 1 1 50 50 LEU HD12 H 1 0.8110 0.015 . 2 . . . . 50 LEU HD11 . 16642 1 348 . 1 1 50 50 LEU HD13 H 1 0.8110 0.015 . 2 . . . . 50 LEU HD11 . 16642 1 349 . 1 1 50 50 LEU HD21 H 1 0.7270 0.015 . 2 . . . . 50 LEU HD21 . 16642 1 350 . 1 1 50 50 LEU HD22 H 1 0.7270 0.015 . 2 . . . . 50 LEU HD21 . 16642 1 351 . 1 1 50 50 LEU HD23 H 1 0.7270 0.015 . 2 . . . . 50 LEU HD21 . 16642 1 352 . 1 1 50 50 LEU HG H 1 1.7810 0.015 . 1 . . . . 50 LEU HG . 16642 1 353 . 1 1 51 51 PHE H H 1 9.2530 0.015 . 1 . . . . 51 PHE HN . 16642 1 354 . 1 1 51 51 PHE HA H 1 5.1530 0.015 . 1 . . . . 51 PHE HA . 16642 1 355 . 1 1 51 51 PHE HB2 H 1 2.7120 0.015 . 2 . . . . 51 PHE HB1 . 16642 1 356 . 1 1 51 51 PHE HB3 H 1 3.0910 0.015 . 2 . . . . 51 PHE HB2 . 16642 1 357 . 1 1 51 51 PHE HD1 H 1 6.8680 0.015 . 3 . . . . 51 PHE HD1 . 16642 1 358 . 1 1 51 51 PHE HD2 H 1 6.8680 0.015 . 3 . . . . 51 PHE HD2 . 16642 1 359 . 1 1 51 51 PHE HE1 H 1 6.9760 0.015 . 3 . . . . 51 PHE HE1 . 16642 1 360 . 1 1 51 51 PHE HE2 H 1 6.9760 0.015 . 3 . . . . 51 PHE HE2 . 16642 1 361 . 1 1 51 51 PHE HZ H 1 7.2690 0.015 . 1 . . . . 51 PHE HZ . 16642 1 362 . 1 1 52 52 PRO HA H 1 3.7340 0.015 . 1 . . . . 52 PRO HA . 16642 1 363 . 1 1 52 52 PRO HB2 H 1 1.2950 0.015 . 2 . . . . 52 PRO HB1 . 16642 1 364 . 1 1 52 52 PRO HB3 H 1 1.2950 0.015 . 2 . . . . 52 PRO HB2 . 16642 1 365 . 1 1 52 52 PRO HD2 H 1 2.7510 0.015 . 2 . . . . 52 PRO HD1 . 16642 1 366 . 1 1 52 52 PRO HD3 H 1 2.7980 0.015 . 2 . . . . 52 PRO HD2 . 16642 1 367 . 1 1 52 52 PRO HG2 H 1 0.1850 0.015 . 2 . . . . 52 PRO HG1 . 16642 1 368 . 1 1 52 52 PRO HG3 H 1 0.7160 0.015 . 2 . . . . 52 PRO HG2 . 16642 1 369 . 1 1 53 53 SER H H 1 7.5960 0.015 . 1 . . . . 53 SER HN . 16642 1 370 . 1 1 53 53 SER HA H 1 4.7700 0.015 . 1 . . . . 53 SER HA . 16642 1 371 . 1 1 53 53 SER HB2 H 1 1.7590 0.015 . 2 . . . . 53 SER HB1 . 16642 1 372 . 1 1 53 53 SER HB3 H 1 3.0030 0.015 . 2 . . . . 53 SER HB2 . 16642 1 373 . 1 1 54 54 ASN H H 1 8.3700 0.015 . 1 . . . . 54 ASN HN . 16642 1 374 . 1 1 54 54 ASN HA H 1 4.5990 0.015 . 1 . . . . 54 ASN HA . 16642 1 375 . 1 1 54 54 ASN HB2 H 1 2.6540 0.015 . 2 . . . . 54 ASN HB1 . 16642 1 376 . 1 1 54 54 ASN HB3 H 1 2.8050 0.015 . 2 . . . . 54 ASN HB2 . 16642 1 377 . 1 1 54 54 ASN HD21 H 1 7.4550 0.015 . 2 . . . . 54 ASN HD21 . 16642 1 378 . 1 1 54 54 ASN HD22 H 1 6.7230 0.015 . 2 . . . . 54 ASN HD22 . 16642 1 379 . 1 1 55 55 PHE H H 1 7.6340 0.015 . 1 . . . . 55 PHE HN . 16642 1 380 . 1 1 55 55 PHE HA H 1 4.7510 0.015 . 1 . . . . 55 PHE HA . 16642 1 381 . 1 1 55 55 PHE HB2 H 1 3.0590 0.015 . 2 . . . . 55 PHE HB1 . 16642 1 382 . 1 1 55 55 PHE HB3 H 1 3.6080 0.015 . 2 . . . . 55 PHE HB2 . 16642 1 383 . 1 1 55 55 PHE HD1 H 1 7.1570 0.015 . 3 . . . . 55 PHE HD1 . 16642 1 384 . 1 1 55 55 PHE HD2 H 1 7.1570 0.015 . 3 . . . . 55 PHE HD2 . 16642 1 385 . 1 1 55 55 PHE HE1 H 1 6.8540 0.015 . 3 . . . . 55 PHE HE1 . 16642 1 386 . 1 1 55 55 PHE HE2 H 1 6.8540 0.015 . 3 . . . . 55 PHE HE2 . 16642 1 387 . 1 1 56 56 VAL H H 1 7.2480 0.015 . 1 . . . . 56 VAL HN . 16642 1 388 . 1 1 56 56 VAL HA H 1 5.3470 0.015 . 1 . . . . 56 VAL HA . 16642 1 389 . 1 1 56 56 VAL HB H 1 1.7700 0.015 . 1 . . . . 56 VAL HB . 16642 1 390 . 1 1 56 56 VAL HG11 H 1 0.7040 0.015 . 2 . . . . 56 VAL HG11 . 16642 1 391 . 1 1 56 56 VAL HG12 H 1 0.7040 0.015 . 2 . . . . 56 VAL HG11 . 16642 1 392 . 1 1 56 56 VAL HG13 H 1 0.7040 0.015 . 2 . . . . 56 VAL HG11 . 16642 1 393 . 1 1 56 56 VAL HG21 H 1 0.8670 0.015 . 2 . . . . 56 VAL HG21 . 16642 1 394 . 1 1 56 56 VAL HG22 H 1 0.8670 0.015 . 2 . . . . 56 VAL HG21 . 16642 1 395 . 1 1 56 56 VAL HG23 H 1 0.8670 0.015 . 2 . . . . 56 VAL HG21 . 16642 1 396 . 1 1 57 57 LYS H H 1 8.7850 0.015 . 1 . . . . 57 LYS HN . 16642 1 397 . 1 1 57 57 LYS HA H 1 4.7550 0.015 . 1 . . . . 57 LYS HA . 16642 1 398 . 1 1 57 57 LYS HB2 H 1 1.6770 0.015 . 2 . . . . 57 LYS HB1 . 16642 1 399 . 1 1 57 57 LYS HB3 H 1 1.7550 0.015 . 2 . . . . 57 LYS HB2 . 16642 1 400 . 1 1 57 57 LYS HD2 H 1 1.7340 0.015 . 2 . . . . 57 LYS HD1 . 16642 1 401 . 1 1 57 57 LYS HD3 H 1 1.7340 0.015 . 2 . . . . 57 LYS HD2 . 16642 1 402 . 1 1 57 57 LYS HE2 H 1 2.9980 0.015 . 2 . . . . 57 LYS HE1 . 16642 1 403 . 1 1 57 57 LYS HE3 H 1 2.9980 0.015 . 2 . . . . 57 LYS HE2 . 16642 1 404 . 1 1 57 57 LYS HG2 H 1 1.4510 0.015 . 2 . . . . 57 LYS HG1 . 16642 1 405 . 1 1 57 57 LYS HG3 H 1 1.4510 0.015 . 2 . . . . 57 LYS HG2 . 16642 1 406 . 1 1 58 58 GLU H H 1 9.2550 0.015 . 1 . . . . 58 GLU HN . 16642 1 407 . 1 1 58 58 GLU HA H 1 4.4080 0.015 . 1 . . . . 58 GLU HA . 16642 1 408 . 1 1 58 58 GLU HB2 H 1 2.1390 0.015 . 2 . . . . 58 GLU HB1 . 16642 1 409 . 1 1 58 58 GLU HB3 H 1 2.1430 0.015 . 2 . . . . 58 GLU HB2 . 16642 1 410 . 1 1 58 58 GLU HG2 H 1 2.4380 0.015 . 2 . . . . 58 GLU HG1 . 16642 1 411 . 1 1 58 58 GLU HG3 H 1 2.4860 0.015 . 2 . . . . 58 GLU HG2 . 16642 1 412 . 1 1 59 59 LEU H H 1 8.4180 0.015 . 1 . . . . 59 LEU HN . 16642 1 413 . 1 1 59 59 LEU HA H 1 4.3980 0.015 . 1 . . . . 59 LEU HA . 16642 1 414 . 1 1 59 59 LEU HB2 H 1 1.5770 0.015 . 2 . . . . 59 LEU HB1 . 16642 1 415 . 1 1 59 59 LEU HB3 H 1 1.6780 0.015 . 2 . . . . 59 LEU HB2 . 16642 1 416 . 1 1 59 59 LEU HD11 H 1 0.8740 0.015 . 2 . . . . 59 LEU HD11 . 16642 1 417 . 1 1 59 59 LEU HD12 H 1 0.8740 0.015 . 2 . . . . 59 LEU HD11 . 16642 1 418 . 1 1 59 59 LEU HD13 H 1 0.8740 0.015 . 2 . . . . 59 LEU HD11 . 16642 1 419 . 1 1 59 59 LEU HD21 H 1 1.2390 0.015 . 2 . . . . 59 LEU HD21 . 16642 1 420 . 1 1 59 59 LEU HD22 H 1 1.2390 0.015 . 2 . . . . 59 LEU HD21 . 16642 1 421 . 1 1 59 59 LEU HD23 H 1 1.2390 0.015 . 2 . . . . 59 LEU HD21 . 16642 1 422 . 1 1 59 59 LEU HG H 1 1.6410 0.015 . 1 . . . . 59 LEU HG . 16642 1 423 . 1 1 60 60 GLU H H 1 8.0820 0.015 . 1 . . . . 60 GLU HN . 16642 1 424 . 1 1 60 60 GLU HA H 1 4.1650 0.015 . 1 . . . . 60 GLU HA . 16642 1 425 . 1 1 60 60 GLU HB2 H 1 1.9090 0.015 . 2 . . . . 60 GLU HB1 . 16642 1 426 . 1 1 60 60 GLU HB3 H 1 1.9090 0.015 . 2 . . . . 60 GLU HB2 . 16642 1 427 . 1 1 60 60 GLU HG2 H 1 2.0690 0.015 . 2 . . . . 60 GLU HG1 . 16642 1 428 . 1 1 60 60 GLU HG3 H 1 2.2230 0.015 . 2 . . . . 60 GLU HG2 . 16642 1 stop_ save_