data_16062 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16062 _Entry.Title ; NMR solution structure of the pheromone En-1 of Euplotes nobilii at -1.5 C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-12-17 _Entry.Accession_date 2008-12-17 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Bill Pedrini . . . 16062 2 Claudio Alimenti . . . 16062 3 Adriana Vallesi . . . 16062 4 Pierangelo Luporini . . . 16062 5 Kurt Wuthrich . . . 16062 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' . 16062 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 16062 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16062 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 139 16062 '1H chemical shifts' 300 16062 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 . . 2010-06-02 2008-12-17 update BMRB 'edit assembly name' 16062 1 . . 2009-07-23 2008-12-17 original author 'original release' 16062 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 7326 'Chemical shifts of En-1 at 25 C' 16062 PDB 2KC6 'BMRB Entry Tracking System' 16062 PDB 2nsv 'Structure of En-1 at 25 C' 16062 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16062 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19621350 _Citation.Full_citation . _Citation.Title 'Molecular cold-adaptation: Comparative analysis of two homologous families of psychrophilic and mesophilic signal proteins of the protozoan ciliate, Euplotes' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'IUBMB Life' _Citation.Journal_name_full . _Citation.Journal_volume 61 _Citation.Journal_issue 8 _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 838 _Citation.Page_last 845 _Citation.Year 2009 _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 Claudio Alimenti . . . 16062 1 2 Adriana Vallesi . . . 16062 1 3 Bill Pedrini . . . 16062 1 4 Kurt Wuthrich . . . 16062 1 5 Pierangelo Luporini . . . 16062 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16062 _Assembly.ID 1 _Assembly.Name En-1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 En-1 1 $En-1 A . yes native no no . . . 16062 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . 16062 1 2 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 16062 1 3 disulfide single . 1 . 1 CYS 34 34 SG . 1 . 1 CYS 46 46 SG . . . . . . . . . . 16062 1 4 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 52 52 SG . . . . . . . . . . 16062 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_En-1 _Entity.Sf_category entity _Entity.Sf_framecode En-1 _Entity.Entry_ID 16062 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name En-1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NPEDWFTPDTCAYGDSNTAW TTCTTPGQTCYTCCSSCFDV VGEQACQMSAQC ; _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 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5630.097 _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 PDB 2KC6 . "Nmr Solution Structure Of The Pheromone En-1 Of Euplotes Nobilii At -1.5 C" . . . . . 100.00 52 100.00 100.00 1.00e-27 . . . . 16062 1 2 no PDB 2NSV . "Nmr Solution Structure Of The Pheromone En-1" . . . . . 100.00 52 100.00 100.00 1.00e-27 . . . . 16062 1 3 no GB ACQ66088 . "En-1 pheromone precursor [Euplotes nobilii]" . . . . . 100.00 83 100.00 100.00 3.37e-29 . . . . 16062 1 4 no SP P83441 . "RecName: Full=Mating pheromone En-1" . . . . . 100.00 52 100.00 100.00 1.00e-27 . . . . 16062 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'water borne pheromone' 16062 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 . ASN . 16062 1 2 . PRO . 16062 1 3 . GLU . 16062 1 4 . ASP . 16062 1 5 . TRP . 16062 1 6 . PHE . 16062 1 7 . THR . 16062 1 8 . PRO . 16062 1 9 . ASP . 16062 1 10 . THR . 16062 1 11 . CYS . 16062 1 12 . ALA . 16062 1 13 . TYR . 16062 1 14 . GLY . 16062 1 15 . ASP . 16062 1 16 . SER . 16062 1 17 . ASN . 16062 1 18 . THR . 16062 1 19 . ALA . 16062 1 20 . TRP . 16062 1 21 . THR . 16062 1 22 . THR . 16062 1 23 . CYS . 16062 1 24 . THR . 16062 1 25 . THR . 16062 1 26 . PRO . 16062 1 27 . GLY . 16062 1 28 . GLN . 16062 1 29 . THR . 16062 1 30 . CYS . 16062 1 31 . TYR . 16062 1 32 . THR . 16062 1 33 . CYS . 16062 1 34 . CYS . 16062 1 35 . SER . 16062 1 36 . SER . 16062 1 37 . CYS . 16062 1 38 . PHE . 16062 1 39 . ASP . 16062 1 40 . VAL . 16062 1 41 . VAL . 16062 1 42 . GLY . 16062 1 43 . GLU . 16062 1 44 . GLN . 16062 1 45 . ALA . 16062 1 46 . CYS . 16062 1 47 . GLN . 16062 1 48 . MET . 16062 1 49 . SER . 16062 1 50 . ALA . 16062 1 51 . GLN . 16062 1 52 . CYS . 16062 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 . ASN 1 1 16062 1 . PRO 2 2 16062 1 . GLU 3 3 16062 1 . ASP 4 4 16062 1 . TRP 5 5 16062 1 . PHE 6 6 16062 1 . THR 7 7 16062 1 . PRO 8 8 16062 1 . ASP 9 9 16062 1 . THR 10 10 16062 1 . CYS 11 11 16062 1 . ALA 12 12 16062 1 . TYR 13 13 16062 1 . GLY 14 14 16062 1 . ASP 15 15 16062 1 . SER 16 16 16062 1 . ASN 17 17 16062 1 . THR 18 18 16062 1 . ALA 19 19 16062 1 . TRP 20 20 16062 1 . THR 21 21 16062 1 . THR 22 22 16062 1 . CYS 23 23 16062 1 . THR 24 24 16062 1 . THR 25 25 16062 1 . PRO 26 26 16062 1 . GLY 27 27 16062 1 . GLN 28 28 16062 1 . THR 29 29 16062 1 . CYS 30 30 16062 1 . TYR 31 31 16062 1 . THR 32 32 16062 1 . CYS 33 33 16062 1 . CYS 34 34 16062 1 . SER 35 35 16062 1 . SER 36 36 16062 1 . CYS 37 37 16062 1 . PHE 38 38 16062 1 . ASP 39 39 16062 1 . VAL 40 40 16062 1 . VAL 41 41 16062 1 . GLY 42 42 16062 1 . GLU 43 43 16062 1 . GLN 44 44 16062 1 . ALA 45 45 16062 1 . CYS 46 46 16062 1 . GLN 47 47 16062 1 . MET 48 48 16062 1 . SER 49 49 16062 1 . ALA 50 50 16062 1 . GLN 51 51 16062 1 . CYS 52 52 16062 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 16062 _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 $En-1 . 184062 organism . 'Euplotes nobilii' 'Euplotes nobilii' . . Eukaryota . Euplotes nobilii AC-1 . . . . . . . . . . . . . . . En-Ant1 . . . . 16062 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 16062 _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 $En-1 . 'purified from the natural source' 'Euplotes nobilii' . . . Euplotes nobilii AC-4 . . . . . . . . . . . . . . . . . . . . . . 16062 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16062 _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 En-1 'natural abundance' . . 1 $En-1 . . 1.0 . . mM . . . . 16062 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16062 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 16062 _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 6.0 0.1 pH 16062 1 temperature 275.0 0.2 K 16062 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16062 _Sample_condition_list.ID 2 _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 6.0 0.1 pH 16062 2 temperature 271.7 0.1 K 16062 2 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16062 _Software.ID 1 _Software.Name CARA _Software.Version 1.4.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 16062 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16062 1 stop_ save_ save_ATNOS _Software.Sf_category software _Software.Sf_framecode ATNOS _Software.Entry_ID 16062 _Software.ID 2 _Software.Name ATNOS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert, Wuthrich' . . 16062 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 16062 2 stop_ save_ save_CANDID _Software.Sf_category software _Software.Sf_framecode CANDID _Software.Entry_ID 16062 _Software.ID 3 _Software.Name CANDID _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 16062 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'distance constraint calculation' 16062 3 'peak assignment' 16062 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16062 _Software.ID 4 _Software.Name CYANA _Software.Version 1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16062 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'torsion angle dynamics simulated annealing' 16062 4 stop_ save_ save_OPALp _Software.Sf_category software _Software.Sf_framecode OPALp _Software.Entry_ID 16062 _Software.ID 5 _Software.Name OPALp _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Luginbuhl, Guntert, Billeter and Wuthrich' . . 16062 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16062 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz _NMR_spectrometer.Entry_ID 16062 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_800MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz _NMR_spectrometer.Entry_ID 16062 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 16062 _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 600MHz Bruker Avance . 600 . . . 16062 1 2 800MHz Bruker Avance . 800 . . . 16062 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 16062 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $600MHz . . . . . . . . . . . . . . . . 16062 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $600MHz . . . . . . . . . . . . . . . . 16062 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $800MHz . . . . . . . . . . . . . . . . 16062 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $600MHz . . . . . . . . . . . . . . . . 16062 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $800MHz . . . . . . . . . . . . . . . . 16062 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 16062 _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 . . . . . . . . . 16062 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16062 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 16062 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 DQF-COSY' . . . 16062 1 2 '2D 1H-1H TOCSY' . . . 16062 1 3 '2D 1H-1H NOESY' . . . 16062 1 4 '2D 1H-13C HSQC' . . . 16062 1 5 '2D 1H-1H NOESY' . . . 16062 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CARA . . 16062 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASN HA H 1 3.402 0.008 . 1 . . . . 1 ASN HA . 16062 1 2 . 1 1 1 1 ASN HB2 H 1 2.565 0.008 . 2 . . . . 1 ASN QB . 16062 1 3 . 1 1 1 1 ASN HB3 H 1 2.565 0.008 . 2 . . . . 1 ASN QB . 16062 1 4 . 1 1 1 1 ASN HD21 H 1 6.836 0.008 . 2 . . . . 1 ASN HD21 . 16062 1 5 . 1 1 1 1 ASN HD22 H 1 7.522 0.008 . 2 . . . . 1 ASN HD22 . 16062 1 6 . 1 1 1 1 ASN CA C 13 51.070 0.200 . 1 . . . . 1 ASN CA . 16062 1 7 . 1 1 1 1 ASN CB C 13 35.185 0.200 . 1 . . . . 1 ASN CB . 16062 1 8 . 1 1 2 2 PRO HA H 1 3.996 0.008 . 1 . . . . 2 PRO HA . 16062 1 9 . 1 1 2 2 PRO HB2 H 1 2.273 0.008 . 2 . . . . 2 PRO HB2 . 16062 1 10 . 1 1 2 2 PRO HB3 H 1 1.776 0.008 . 2 . . . . 2 PRO HB3 . 16062 1 11 . 1 1 2 2 PRO HD2 H 1 3.151 0.008 . 2 . . . . 2 PRO HD2 . 16062 1 12 . 1 1 2 2 PRO HD3 H 1 2.900 0.008 . 2 . . . . 2 PRO HD3 . 16062 1 13 . 1 1 2 2 PRO HG2 H 1 1.272 0.008 . 2 . . . . 2 PRO HG2 . 16062 1 14 . 1 1 2 2 PRO HG3 H 1 0.524 0.008 . 2 . . . . 2 PRO HG3 . 16062 1 15 . 1 1 2 2 PRO CA C 13 66.442 0.200 . 1 . . . . 2 PRO CA . 16062 1 16 . 1 1 2 2 PRO CB C 13 30.824 0.200 . 1 . . . . 2 PRO CB . 16062 1 17 . 1 1 2 2 PRO CD C 13 49.196 0.200 . 1 . . . . 2 PRO CD . 16062 1 18 . 1 1 2 2 PRO CG C 13 26.324 0.200 . 1 . . . . 2 PRO CG . 16062 1 19 . 1 1 3 3 GLU H H 1 8.359 0.008 . 1 . . . . 3 GLU H . 16062 1 20 . 1 1 3 3 GLU HA H 1 4.085 0.008 . 1 . . . . 3 GLU HA . 16062 1 21 . 1 1 3 3 GLU HB2 H 1 1.890 0.008 . 2 . . . . 3 GLU QB . 16062 1 22 . 1 1 3 3 GLU HB3 H 1 1.890 0.008 . 2 . . . . 3 GLU QB . 16062 1 23 . 1 1 3 3 GLU HG2 H 1 2.278 0.008 . 2 . . . . 3 GLU HG2 . 16062 1 24 . 1 1 3 3 GLU HG3 H 1 2.232 0.008 . 2 . . . . 3 GLU HG3 . 16062 1 25 . 1 1 3 3 GLU CA C 13 58.481 0.200 . 1 . . . . 3 GLU CA . 16062 1 26 . 1 1 3 3 GLU CB C 13 28.167 0.200 . 1 . . . . 3 GLU CB . 16062 1 27 . 1 1 3 3 GLU CG C 13 34.602 0.200 . 1 . . . . 3 GLU CG . 16062 1 28 . 1 1 4 4 ASP H H 1 7.555 0.008 . 1 . . . . 4 ASP H . 16062 1 29 . 1 1 4 4 ASP HA H 1 4.379 0.008 . 1 . . . . 4 ASP HA . 16062 1 30 . 1 1 4 4 ASP HB2 H 1 2.549 0.008 . 2 . . . . 4 ASP HB2 . 16062 1 31 . 1 1 4 4 ASP HB3 H 1 1.882 0.008 . 2 . . . . 4 ASP HB3 . 16062 1 32 . 1 1 4 4 ASP CA C 13 55.752 0.200 . 1 . . . . 4 ASP CA . 16062 1 33 . 1 1 4 4 ASP CB C 13 40.237 0.200 . 1 . . . . 4 ASP CB . 16062 1 34 . 1 1 5 5 TRP H H 1 7.357 0.008 . 1 . . . . 5 TRP H . 16062 1 35 . 1 1 5 5 TRP HA H 1 5.331 0.008 . 1 . . . . 5 TRP HA . 16062 1 36 . 1 1 5 5 TRP HB2 H 1 3.804 0.008 . 2 . . . . 5 TRP HB2 . 16062 1 37 . 1 1 5 5 TRP HB3 H 1 3.538 0.008 . 2 . . . . 5 TRP HB3 . 16062 1 38 . 1 1 5 5 TRP HD1 H 1 7.578 0.008 . 1 . . . . 5 TRP HD1 . 16062 1 39 . 1 1 5 5 TRP HE1 H 1 10.493 0.008 . 1 . . . . 5 TRP HE1 . 16062 1 40 . 1 1 5 5 TRP HE3 H 1 6.950 0.008 . 1 . . . . 5 TRP HE3 . 16062 1 41 . 1 1 5 5 TRP HH2 H 1 6.978 0.008 . 1 . . . . 5 TRP HH2 . 16062 1 42 . 1 1 5 5 TRP HZ2 H 1 7.393 0.008 . 1 . . . . 5 TRP HZ2 . 16062 1 43 . 1 1 5 5 TRP HZ3 H 1 6.531 0.008 . 1 . . . . 5 TRP HZ3 . 16062 1 44 . 1 1 5 5 TRP CA C 13 54.949 0.200 . 1 . . . . 5 TRP CA . 16062 1 45 . 1 1 5 5 TRP CB C 13 31.983 0.200 . 1 . . . . 5 TRP CB . 16062 1 46 . 1 1 5 5 TRP CD1 C 13 126.168 0.200 . 1 . . . . 5 TRP CD1 . 16062 1 47 . 1 1 5 5 TRP CE3 C 13 119.114 0.200 . 1 . . . . 5 TRP CE3 . 16062 1 48 . 1 1 5 5 TRP CH2 C 13 122.654 0.200 . 1 . . . . 5 TRP CH2 . 16062 1 49 . 1 1 5 5 TRP CZ2 C 13 113.276 0.200 . 1 . . . . 5 TRP CZ2 . 16062 1 50 . 1 1 5 5 TRP CZ3 C 13 120.458 0.200 . 1 . . . . 5 TRP CZ3 . 16062 1 51 . 1 1 6 6 PHE H H 1 7.664 0.008 . 1 . . . . 6 PHE H . 16062 1 52 . 1 1 6 6 PHE HA H 1 5.144 0.008 . 1 . . . . 6 PHE HA . 16062 1 53 . 1 1 6 6 PHE HB2 H 1 3.821 0.008 . 2 . . . . 6 PHE HB2 . 16062 1 54 . 1 1 6 6 PHE HB3 H 1 3.184 0.008 . 2 . . . . 6 PHE HB3 . 16062 1 55 . 1 1 6 6 PHE HD1 H 1 7.407 0.008 . 3 . . . . 6 PHE QD . 16062 1 56 . 1 1 6 6 PHE HD2 H 1 7.407 0.008 . 3 . . . . 6 PHE QD . 16062 1 57 . 1 1 6 6 PHE HE1 H 1 7.503 0.008 . 3 . . . . 6 PHE QE . 16062 1 58 . 1 1 6 6 PHE HE2 H 1 7.503 0.008 . 3 . . . . 6 PHE QE . 16062 1 59 . 1 1 6 6 PHE HZ H 1 7.091 0.008 . 1 . . . . 6 PHE HZ . 16062 1 60 . 1 1 6 6 PHE CB C 13 39.765 0.200 . 1 . . . . 6 PHE CB . 16062 1 61 . 1 1 6 6 PHE CD1 C 13 131.468 0.200 . 3 . . . . 6 PHE CD1 . 16062 1 62 . 1 1 6 6 PHE CE1 C 13 130.650 0.200 . 3 . . . . 6 PHE CE1 . 16062 1 63 . 1 1 6 6 PHE CZ C 13 128.515 0.200 . 1 . . . . 6 PHE CZ . 16062 1 64 . 1 1 7 7 THR H H 1 8.099 0.008 . 1 . . . . 7 THR H . 16062 1 65 . 1 1 7 7 THR HA H 1 4.628 0.008 . 1 . . . . 7 THR HA . 16062 1 66 . 1 1 7 7 THR HB H 1 4.171 0.008 . 1 . . . . 7 THR HB . 16062 1 67 . 1 1 7 7 THR HG21 H 1 1.023 0.008 . 1 . . . . 7 THR QG2 . 16062 1 68 . 1 1 7 7 THR HG22 H 1 1.023 0.008 . 1 . . . . 7 THR QG2 . 16062 1 69 . 1 1 7 7 THR HG23 H 1 1.023 0.008 . 1 . . . . 7 THR QG2 . 16062 1 70 . 1 1 7 7 THR CA C 13 53.988 0.200 . 1 . . . . 7 THR CA . 16062 1 71 . 1 1 7 7 THR CB C 13 69.001 0.200 . 1 . . . . 7 THR CB . 16062 1 72 . 1 1 7 7 THR CG2 C 13 18.464 0.200 . 1 . . . . 7 THR CG2 . 16062 1 73 . 1 1 8 8 PRO HA H 1 3.311 0.008 . 1 . . . . 8 PRO HA . 16062 1 74 . 1 1 8 8 PRO HB2 H 1 2.169 0.008 . 2 . . . . 8 PRO HB2 . 16062 1 75 . 1 1 8 8 PRO HB3 H 1 1.872 0.008 . 2 . . . . 8 PRO HB3 . 16062 1 76 . 1 1 8 8 PRO HD2 H 1 3.684 0.008 . 2 . . . . 8 PRO HD2 . 16062 1 77 . 1 1 8 8 PRO HD3 H 1 2.700 0.008 . 2 . . . . 8 PRO HD3 . 16062 1 78 . 1 1 8 8 PRO HG2 H 1 1.961 0.008 . 2 . . . . 8 PRO HG2 . 16062 1 79 . 1 1 8 8 PRO HG3 H 1 1.835 0.008 . 2 . . . . 8 PRO HG3 . 16062 1 80 . 1 1 8 8 PRO CA C 13 63.015 0.200 . 1 . . . . 8 PRO CA . 16062 1 81 . 1 1 8 8 PRO CB C 13 31.169 0.200 . 1 . . . . 8 PRO CB . 16062 1 82 . 1 1 8 8 PRO CD C 13 50.659 0.200 . 1 . . . . 8 PRO CD . 16062 1 83 . 1 1 8 8 PRO CG C 13 25.673 0.200 . 1 . . . . 8 PRO CG . 16062 1 84 . 1 1 9 9 ASP H H 1 8.798 0.008 . 1 . . . . 9 ASP H . 16062 1 85 . 1 1 9 9 ASP HA H 1 4.249 0.008 . 1 . . . . 9 ASP HA . 16062 1 86 . 1 1 9 9 ASP HB2 H 1 2.618 0.008 . 2 . . . . 9 ASP HB2 . 16062 1 87 . 1 1 9 9 ASP HB3 H 1 2.670 0.008 . 2 . . . . 9 ASP HB3 . 16062 1 88 . 1 1 9 9 ASP CA C 13 56.899 0.200 . 1 . . . . 9 ASP CA . 16062 1 89 . 1 1 9 9 ASP CB C 13 39.412 0.200 . 1 . . . . 9 ASP CB . 16062 1 90 . 1 1 10 10 THR H H 1 6.936 0.008 . 1 . . . . 10 THR H . 16062 1 91 . 1 1 10 10 THR HA H 1 4.405 0.008 . 1 . . . . 10 THR HA . 16062 1 92 . 1 1 10 10 THR HB H 1 4.578 0.008 . 1 . . . . 10 THR HB . 16062 1 93 . 1 1 10 10 THR HG21 H 1 1.067 0.008 . 1 . . . . 10 THR QG2 . 16062 1 94 . 1 1 10 10 THR HG22 H 1 1.067 0.008 . 1 . . . . 10 THR QG2 . 16062 1 95 . 1 1 10 10 THR HG23 H 1 1.067 0.008 . 1 . . . . 10 THR QG2 . 16062 1 96 . 1 1 10 10 THR CA C 13 59.512 0.200 . 1 . . . . 10 THR CA . 16062 1 97 . 1 1 10 10 THR CB C 13 68.463 0.200 . 1 . . . . 10 THR CB . 16062 1 98 . 1 1 10 10 THR CG2 C 13 21.078 0.200 . 1 . . . . 10 THR CG2 . 16062 1 99 . 1 1 11 11 CYS H H 1 7.158 0.008 . 1 . . . . 11 CYS H . 16062 1 100 . 1 1 11 11 CYS HA H 1 4.563 0.008 . 1 . . . . 11 CYS HA . 16062 1 101 . 1 1 11 11 CYS HB2 H 1 3.439 0.008 . 2 . . . . 11 CYS HB2 . 16062 1 102 . 1 1 11 11 CYS HB3 H 1 2.883 0.008 . 2 . . . . 11 CYS HB3 . 16062 1 103 . 1 1 11 11 CYS CB C 13 40.355 0.200 . 1 . . . . 11 CYS CB . 16062 1 104 . 1 1 12 12 ALA H H 1 8.807 0.008 . 1 . . . . 12 ALA H . 16062 1 105 . 1 1 12 12 ALA HA H 1 3.909 0.008 . 1 . . . . 12 ALA HA . 16062 1 106 . 1 1 12 12 ALA HB1 H 1 0.727 0.008 . 1 . . . . 12 ALA QB . 16062 1 107 . 1 1 12 12 ALA HB2 H 1 0.727 0.008 . 1 . . . . 12 ALA QB . 16062 1 108 . 1 1 12 12 ALA HB3 H 1 0.727 0.008 . 1 . . . . 12 ALA QB . 16062 1 109 . 1 1 12 12 ALA CA C 13 52.884 0.200 . 1 . . . . 12 ALA CA . 16062 1 110 . 1 1 12 12 ALA CB C 13 17.564 0.200 . 1 . . . . 12 ALA CB . 16062 1 111 . 1 1 13 13 TYR H H 1 7.510 0.008 . 1 . . . . 13 TYR H . 16062 1 112 . 1 1 13 13 TYR HA H 1 4.841 0.008 . 1 . . . . 13 TYR HA . 16062 1 113 . 1 1 13 13 TYR HB2 H 1 3.302 0.008 . 2 . . . . 13 TYR HB2 . 16062 1 114 . 1 1 13 13 TYR HB3 H 1 2.677 0.008 . 2 . . . . 13 TYR HB3 . 16062 1 115 . 1 1 13 13 TYR HD1 H 1 7.136 0.008 . 3 . . . . 13 TYR QD . 16062 1 116 . 1 1 13 13 TYR HD2 H 1 7.136 0.008 . 3 . . . . 13 TYR QD . 16062 1 117 . 1 1 13 13 TYR HE1 H 1 7.056 0.008 . 3 . . . . 13 TYR QE . 16062 1 118 . 1 1 13 13 TYR HE2 H 1 7.056 0.008 . 3 . . . . 13 TYR QE . 16062 1 119 . 1 1 13 13 TYR CB C 13 38.900 0.200 . 1 . . . . 13 TYR CB . 16062 1 120 . 1 1 13 13 TYR CD1 C 13 131.957 0.200 . 3 . . . . 13 TYR CD1 . 16062 1 121 . 1 1 13 13 TYR CE1 C 13 118.049 0.200 . 3 . . . . 13 TYR CE1 . 16062 1 122 . 1 1 14 14 GLY H H 1 9.002 0.008 . 1 . . . . 14 GLY H . 16062 1 123 . 1 1 14 14 GLY HA2 H 1 4.144 0.008 . 2 . . . . 14 GLY HA2 . 16062 1 124 . 1 1 14 14 GLY HA3 H 1 3.971 0.008 . 2 . . . . 14 GLY HA3 . 16062 1 125 . 1 1 14 14 GLY CA C 13 46.044 0.200 . 1 . . . . 14 GLY CA . 16062 1 126 . 1 1 15 15 ASP H H 1 7.322 0.008 . 1 . . . . 15 ASP H . 16062 1 127 . 1 1 15 15 ASP HA H 1 4.789 0.008 . 1 . . . . 15 ASP HA . 16062 1 128 . 1 1 15 15 ASP HB2 H 1 2.678 0.008 . 2 . . . . 15 ASP HB2 . 16062 1 129 . 1 1 15 15 ASP HB3 H 1 2.788 0.008 . 2 . . . . 15 ASP HB3 . 16062 1 130 . 1 1 15 15 ASP CB C 13 43.563 0.200 . 1 . . . . 15 ASP CB . 16062 1 131 . 1 1 16 16 SER H H 1 8.796 0.008 . 1 . . . . 16 SER H . 16062 1 132 . 1 1 16 16 SER HA H 1 3.006 0.008 . 1 . . . . 16 SER HA . 16062 1 133 . 1 1 16 16 SER HB2 H 1 3.285 0.008 . 2 . . . . 16 SER HB2 . 16062 1 134 . 1 1 16 16 SER HB3 H 1 3.539 0.008 . 2 . . . . 16 SER HB3 . 16062 1 135 . 1 1 16 16 SER CA C 13 61.150 0.200 . 1 . . . . 16 SER CA . 16062 1 136 . 1 1 16 16 SER CB C 13 61.849 0.200 . 1 . . . . 16 SER CB . 16062 1 137 . 1 1 17 17 ASN H H 1 8.281 0.008 . 1 . . . . 17 ASN H . 16062 1 138 . 1 1 17 17 ASN HA H 1 4.679 0.008 . 1 . . . . 17 ASN HA . 16062 1 139 . 1 1 17 17 ASN HB2 H 1 2.841 0.008 . 2 . . . . 17 ASN QB . 16062 1 140 . 1 1 17 17 ASN HB3 H 1 2.841 0.008 . 2 . . . . 17 ASN QB . 16062 1 141 . 1 1 17 17 ASN HD21 H 1 7.158 0.008 . 2 . . . . 17 ASN HD21 . 16062 1 142 . 1 1 17 17 ASN HD22 H 1 7.973 0.008 . 2 . . . . 17 ASN HD22 . 16062 1 143 . 1 1 17 17 ASN CA C 13 56.624 0.200 . 1 . . . . 17 ASN CA . 16062 1 144 . 1 1 17 17 ASN CB C 13 38.066 0.200 . 1 . . . . 17 ASN CB . 16062 1 145 . 1 1 18 18 THR H H 1 9.130 0.008 . 1 . . . . 18 THR H . 16062 1 146 . 1 1 18 18 THR HA H 1 3.888 0.008 . 1 . . . . 18 THR HA . 16062 1 147 . 1 1 18 18 THR HB H 1 3.958 0.008 . 1 . . . . 18 THR HB . 16062 1 148 . 1 1 18 18 THR HG21 H 1 1.187 0.008 . 1 . . . . 18 THR QG2 . 16062 1 149 . 1 1 18 18 THR HG22 H 1 1.187 0.008 . 1 . . . . 18 THR QG2 . 16062 1 150 . 1 1 18 18 THR HG23 H 1 1.187 0.008 . 1 . . . . 18 THR QG2 . 16062 1 151 . 1 1 18 18 THR CA C 13 65.897 0.200 . 1 . . . . 18 THR CA . 16062 1 152 . 1 1 18 18 THR CB C 13 67.277 0.200 . 1 . . . . 18 THR CB . 16062 1 153 . 1 1 18 18 THR CG2 C 13 21.119 0.200 . 1 . . . . 18 THR CG2 . 16062 1 154 . 1 1 19 19 ALA H H 1 8.516 0.008 . 1 . . . . 19 ALA H . 16062 1 155 . 1 1 19 19 ALA HA H 1 4.049 0.008 . 1 . . . . 19 ALA HA . 16062 1 156 . 1 1 19 19 ALA HB1 H 1 1.751 0.008 . 1 . . . . 19 ALA QB . 16062 1 157 . 1 1 19 19 ALA HB2 H 1 1.751 0.008 . 1 . . . . 19 ALA QB . 16062 1 158 . 1 1 19 19 ALA HB3 H 1 1.751 0.008 . 1 . . . . 19 ALA QB . 16062 1 159 . 1 1 19 19 ALA CA C 13 55.280 0.200 . 1 . . . . 19 ALA CA . 16062 1 160 . 1 1 19 19 ALA CB C 13 19.411 0.200 . 1 . . . . 19 ALA CB . 16062 1 161 . 1 1 20 20 TRP H H 1 9.036 0.008 . 1 . . . . 20 TRP H . 16062 1 162 . 1 1 20 20 TRP HA H 1 4.110 0.008 . 1 . . . . 20 TRP HA . 16062 1 163 . 1 1 20 20 TRP HB2 H 1 3.489 0.008 . 2 . . . . 20 TRP HB2 . 16062 1 164 . 1 1 20 20 TRP HB3 H 1 3.488 0.008 . 2 . . . . 20 TRP HB3 . 16062 1 165 . 1 1 20 20 TRP HD1 H 1 7.066 0.008 . 1 . . . . 20 TRP HD1 . 16062 1 166 . 1 1 20 20 TRP HE1 H 1 10.318 0.008 . 1 . . . . 20 TRP HE1 . 16062 1 167 . 1 1 20 20 TRP HE3 H 1 6.682 0.008 . 1 . . . . 20 TRP HE3 . 16062 1 168 . 1 1 20 20 TRP HH2 H 1 6.772 0.008 . 1 . . . . 20 TRP HH2 . 16062 1 169 . 1 1 20 20 TRP HZ2 H 1 7.478 0.008 . 1 . . . . 20 TRP HZ2 . 16062 1 170 . 1 1 20 20 TRP HZ3 H 1 6.408 0.008 . 1 . . . . 20 TRP HZ3 . 16062 1 171 . 1 1 20 20 TRP CA C 13 61.191 0.200 . 1 . . . . 20 TRP CA . 16062 1 172 . 1 1 20 20 TRP CB C 13 28.615 0.200 . 1 . . . . 20 TRP CB . 16062 1 173 . 1 1 20 20 TRP CD1 C 13 125.983 0.200 . 1 . . . . 20 TRP CD1 . 16062 1 174 . 1 1 20 20 TRP CE3 C 13 118.939 0.200 . 1 . . . . 20 TRP CE3 . 16062 1 175 . 1 1 20 20 TRP CH2 C 13 122.121 0.200 . 1 . . . . 20 TRP CH2 . 16062 1 176 . 1 1 20 20 TRP CZ2 C 13 113.586 0.200 . 1 . . . . 20 TRP CZ2 . 16062 1 177 . 1 1 20 20 TRP CZ3 C 13 119.182 0.200 . 1 . . . . 20 TRP CZ3 . 16062 1 178 . 1 1 21 21 THR H H 1 8.630 0.008 . 1 . . . . 21 THR H . 16062 1 179 . 1 1 21 21 THR HA H 1 3.650 0.008 . 1 . . . . 21 THR HA . 16062 1 180 . 1 1 21 21 THR HB H 1 4.153 0.008 . 1 . . . . 21 THR HB . 16062 1 181 . 1 1 21 21 THR HG21 H 1 1.255 0.008 . 1 . . . . 21 THR QG2 . 16062 1 182 . 1 1 21 21 THR HG22 H 1 1.255 0.008 . 1 . . . . 21 THR QG2 . 16062 1 183 . 1 1 21 21 THR HG23 H 1 1.255 0.008 . 1 . . . . 21 THR QG2 . 16062 1 184 . 1 1 21 21 THR CA C 13 66.297 0.200 . 1 . . . . 21 THR CA . 16062 1 185 . 1 1 21 21 THR CB C 13 68.329 0.200 . 1 . . . . 21 THR CB . 16062 1 186 . 1 1 21 21 THR CG2 C 13 21.355 0.200 . 1 . . . . 21 THR CG2 . 16062 1 187 . 1 1 22 22 THR H H 1 8.509 0.008 . 1 . . . . 22 THR H . 16062 1 188 . 1 1 22 22 THR HA H 1 3.605 0.008 . 1 . . . . 22 THR HA . 16062 1 189 . 1 1 22 22 THR HB H 1 3.491 0.008 . 1 . . . . 22 THR HB . 16062 1 190 . 1 1 22 22 THR HG21 H 1 0.773 0.008 . 1 . . . . 22 THR QG2 . 16062 1 191 . 1 1 22 22 THR HG22 H 1 0.773 0.008 . 1 . . . . 22 THR QG2 . 16062 1 192 . 1 1 22 22 THR HG23 H 1 0.773 0.008 . 1 . . . . 22 THR QG2 . 16062 1 193 . 1 1 22 22 THR CA C 13 66.625 0.200 . 1 . . . . 22 THR CA . 16062 1 194 . 1 1 22 22 THR CB C 13 67.818 0.200 . 1 . . . . 22 THR CB . 16062 1 195 . 1 1 22 22 THR CG2 C 13 20.772 0.200 . 1 . . . . 22 THR CG2 . 16062 1 196 . 1 1 23 23 CYS H H 1 8.357 0.008 . 1 . . . . 23 CYS H . 16062 1 197 . 1 1 23 23 CYS HA H 1 4.332 0.008 . 1 . . . . 23 CYS HA . 16062 1 198 . 1 1 23 23 CYS HB2 H 1 3.234 0.008 . 2 . . . . 23 CYS HB2 . 16062 1 199 . 1 1 23 23 CYS HB3 H 1 2.808 0.008 . 2 . . . . 23 CYS HB3 . 16062 1 200 . 1 1 23 23 CYS CA C 13 57.046 0.200 . 1 . . . . 23 CYS CA . 16062 1 201 . 1 1 23 23 CYS CB C 13 40.331 0.200 . 1 . . . . 23 CYS CB . 16062 1 202 . 1 1 24 24 THR H H 1 7.178 0.008 . 1 . . . . 24 THR H . 16062 1 203 . 1 1 24 24 THR HA H 1 4.437 0.008 . 1 . . . . 24 THR HA . 16062 1 204 . 1 1 24 24 THR HB H 1 4.186 0.008 . 1 . . . . 24 THR HB . 16062 1 205 . 1 1 24 24 THR HG21 H 1 0.309 0.008 . 1 . . . . 24 THR QG2 . 16062 1 206 . 1 1 24 24 THR HG22 H 1 0.309 0.008 . 1 . . . . 24 THR QG2 . 16062 1 207 . 1 1 24 24 THR HG23 H 1 0.309 0.008 . 1 . . . . 24 THR QG2 . 16062 1 208 . 1 1 24 24 THR CA C 13 60.381 0.200 . 1 . . . . 24 THR CA . 16062 1 209 . 1 1 24 24 THR CB C 13 70.672 0.200 . 1 . . . . 24 THR CB . 16062 1 210 . 1 1 24 24 THR CG2 C 13 20.507 0.200 . 1 . . . . 24 THR CG2 . 16062 1 211 . 1 1 25 25 THR H H 1 7.220 0.008 . 1 . . . . 25 THR H . 16062 1 212 . 1 1 25 25 THR HA H 1 5.154 0.008 . 1 . . . . 25 THR HA . 16062 1 213 . 1 1 25 25 THR HB H 1 4.313 0.008 . 1 . . . . 25 THR HB . 16062 1 214 . 1 1 25 25 THR HG21 H 1 1.339 0.008 . 1 . . . . 25 THR QG2 . 16062 1 215 . 1 1 25 25 THR HG22 H 1 1.339 0.008 . 1 . . . . 25 THR QG2 . 16062 1 216 . 1 1 25 25 THR HG23 H 1 1.339 0.008 . 1 . . . . 25 THR QG2 . 16062 1 217 . 1 1 25 25 THR CA C 13 59.059 0.200 . 1 . . . . 25 THR CA . 16062 1 218 . 1 1 25 25 THR CB C 13 69.107 0.200 . 1 . . . . 25 THR CB . 16062 1 219 . 1 1 25 25 THR CG2 C 13 20.728 0.200 . 1 . . . . 25 THR CG2 . 16062 1 220 . 1 1 26 26 PRO HA H 1 4.549 0.008 . 1 . . . . 26 PRO HA . 16062 1 221 . 1 1 26 26 PRO HB2 H 1 1.859 0.008 . 2 . . . . 26 PRO HB2 . 16062 1 222 . 1 1 26 26 PRO HB3 H 1 2.313 0.008 . 2 . . . . 26 PRO HB3 . 16062 1 223 . 1 1 26 26 PRO HD2 H 1 4.203 0.008 . 2 . . . . 26 PRO HD2 . 16062 1 224 . 1 1 26 26 PRO HD3 H 1 3.601 0.008 . 2 . . . . 26 PRO HD3 . 16062 1 225 . 1 1 26 26 PRO HG2 H 1 2.127 0.008 . 2 . . . . 26 PRO QG . 16062 1 226 . 1 1 26 26 PRO HG3 H 1 2.127 0.008 . 2 . . . . 26 PRO QG . 16062 1 227 . 1 1 26 26 PRO CA C 13 64.733 0.200 . 1 . . . . 26 PRO CA . 16062 1 228 . 1 1 26 26 PRO CB C 13 32.055 0.200 . 1 . . . . 26 PRO CB . 16062 1 229 . 1 1 26 26 PRO CD C 13 50.249 0.200 . 1 . . . . 26 PRO CD . 16062 1 230 . 1 1 26 26 PRO CG C 13 27.425 0.200 . 1 . . . . 26 PRO CG . 16062 1 231 . 1 1 27 27 GLY H H 1 9.118 0.008 . 1 . . . . 27 GLY H . 16062 1 232 . 1 1 27 27 GLY HA2 H 1 4.555 0.008 . 2 . . . . 27 GLY HA2 . 16062 1 233 . 1 1 27 27 GLY HA3 H 1 3.937 0.008 . 2 . . . . 27 GLY HA3 . 16062 1 234 . 1 1 27 27 GLY CA C 13 43.918 0.200 . 1 . . . . 27 GLY CA . 16062 1 235 . 1 1 28 28 GLN H H 1 8.971 0.008 . 1 . . . . 28 GLN H . 16062 1 236 . 1 1 28 28 GLN HA H 1 4.167 0.008 . 1 . . . . 28 GLN HA . 16062 1 237 . 1 1 28 28 GLN HB2 H 1 2.200 0.008 . 2 . . . . 28 GLN QB . 16062 1 238 . 1 1 28 28 GLN HB3 H 1 2.200 0.008 . 2 . . . . 28 GLN QB . 16062 1 239 . 1 1 28 28 GLN HE21 H 1 7.773 0.008 . 2 . . . . 28 GLN HE21 . 16062 1 240 . 1 1 28 28 GLN HE22 H 1 7.043 0.008 . 2 . . . . 28 GLN HE22 . 16062 1 241 . 1 1 28 28 GLN HG2 H 1 2.505 0.008 . 2 . . . . 28 GLN HG2 . 16062 1 242 . 1 1 28 28 GLN HG3 H 1 2.543 0.008 . 2 . . . . 28 GLN HG3 . 16062 1 243 . 1 1 28 28 GLN CA C 13 58.650 0.200 . 1 . . . . 28 GLN CA . 16062 1 244 . 1 1 28 28 GLN CB C 13 28.853 0.200 . 1 . . . . 28 GLN CB . 16062 1 245 . 1 1 28 28 GLN CG C 13 33.066 0.200 . 1 . . . . 28 GLN CG . 16062 1 246 . 1 1 29 29 THR H H 1 8.533 0.008 . 1 . . . . 29 THR H . 16062 1 247 . 1 1 29 29 THR HA H 1 4.499 0.008 . 1 . . . . 29 THR HA . 16062 1 248 . 1 1 29 29 THR HB H 1 4.602 0.008 . 1 . . . . 29 THR HB . 16062 1 249 . 1 1 29 29 THR HG21 H 1 1.184 0.008 . 1 . . . . 29 THR QG2 . 16062 1 250 . 1 1 29 29 THR HG22 H 1 1.184 0.008 . 1 . . . . 29 THR QG2 . 16062 1 251 . 1 1 29 29 THR HG23 H 1 1.184 0.008 . 1 . . . . 29 THR QG2 . 16062 1 252 . 1 1 29 29 THR CA C 13 59.513 0.200 . 1 . . . . 29 THR CA . 16062 1 253 . 1 1 29 29 THR CB C 13 68.879 0.200 . 1 . . . . 29 THR CB . 16062 1 254 . 1 1 29 29 THR CG2 C 13 21.561 0.200 . 1 . . . . 29 THR CG2 . 16062 1 255 . 1 1 30 30 CYS H H 1 7.040 0.008 . 1 . . . . 30 CYS H . 16062 1 256 . 1 1 30 30 CYS HA H 1 3.823 0.008 . 1 . . . . 30 CYS HA . 16062 1 257 . 1 1 30 30 CYS HB2 H 1 3.760 0.008 . 2 . . . . 30 CYS HB2 . 16062 1 258 . 1 1 30 30 CYS HB3 H 1 2.950 0.008 . 2 . . . . 30 CYS HB3 . 16062 1 259 . 1 1 30 30 CYS CA C 13 59.787 0.200 . 1 . . . . 30 CYS CA . 16062 1 260 . 1 1 30 30 CYS CB C 13 41.483 0.200 . 1 . . . . 30 CYS CB . 16062 1 261 . 1 1 31 31 TYR H H 1 9.732 0.008 . 1 . . . . 31 TYR H . 16062 1 262 . 1 1 31 31 TYR HA H 1 3.780 0.008 . 1 . . . . 31 TYR HA . 16062 1 263 . 1 1 31 31 TYR HB2 H 1 3.299 0.008 . 2 . . . . 31 TYR HB2 . 16062 1 264 . 1 1 31 31 TYR HB3 H 1 4.133 0.008 . 2 . . . . 31 TYR HB3 . 16062 1 265 . 1 1 31 31 TYR HD1 H 1 7.044 0.008 . 3 . . . . 31 TYR QD . 16062 1 266 . 1 1 31 31 TYR HD2 H 1 7.044 0.008 . 3 . . . . 31 TYR QD . 16062 1 267 . 1 1 31 31 TYR HE1 H 1 6.845 0.008 . 3 . . . . 31 TYR QE . 16062 1 268 . 1 1 31 31 TYR HE2 H 1 6.845 0.008 . 3 . . . . 31 TYR QE . 16062 1 269 . 1 1 31 31 TYR CA C 13 64.210 0.200 . 1 . . . . 31 TYR CA . 16062 1 270 . 1 1 31 31 TYR CB C 13 39.118 0.200 . 1 . . . . 31 TYR CB . 16062 1 271 . 1 1 31 31 TYR CD1 C 13 132.153 0.200 . 3 . . . . 31 TYR CD1 . 16062 1 272 . 1 1 31 31 TYR CE1 C 13 117.389 0.200 . 3 . . . . 31 TYR CE1 . 16062 1 273 . 1 1 32 32 THR H H 1 9.792 0.008 . 1 . . . . 32 THR H . 16062 1 274 . 1 1 32 32 THR HA H 1 4.050 0.008 . 1 . . . . 32 THR HA . 16062 1 275 . 1 1 32 32 THR HB H 1 4.078 0.008 . 1 . . . . 32 THR HB . 16062 1 276 . 1 1 32 32 THR HG21 H 1 1.387 0.008 . 1 . . . . 32 THR QG2 . 16062 1 277 . 1 1 32 32 THR HG22 H 1 1.387 0.008 . 1 . . . . 32 THR QG2 . 16062 1 278 . 1 1 32 32 THR HG23 H 1 1.387 0.008 . 1 . . . . 32 THR QG2 . 16062 1 279 . 1 1 32 32 THR CA C 13 66.055 0.200 . 1 . . . . 32 THR CA . 16062 1 280 . 1 1 32 32 THR CB C 13 68.541 0.200 . 1 . . . . 32 THR CB . 16062 1 281 . 1 1 32 32 THR CG2 C 13 21.844 0.200 . 1 . . . . 32 THR CG2 . 16062 1 282 . 1 1 33 33 CYS H H 1 8.845 0.008 . 1 . . . . 33 CYS H . 16062 1 283 . 1 1 33 33 CYS HA H 1 4.948 0.008 . 1 . . . . 33 CYS HA . 16062 1 284 . 1 1 33 33 CYS HB2 H 1 4.005 0.008 . 2 . . . . 33 CYS HB2 . 16062 1 285 . 1 1 33 33 CYS HB3 H 1 3.438 0.008 . 2 . . . . 33 CYS HB3 . 16062 1 286 . 1 1 33 33 CYS CB C 13 37.503 0.200 . 1 . . . . 33 CYS CB . 16062 1 287 . 1 1 34 34 CYS H H 1 8.129 0.008 . 1 . . . . 34 CYS H . 16062 1 288 . 1 1 34 34 CYS HA H 1 4.718 0.008 . 1 . . . . 34 CYS HA . 16062 1 289 . 1 1 34 34 CYS HB2 H 1 3.237 0.008 . 2 . . . . 34 CYS HB2 . 16062 1 290 . 1 1 34 34 CYS HB3 H 1 2.901 0.008 . 2 . . . . 34 CYS HB3 . 16062 1 291 . 1 1 34 34 CYS CB C 13 33.988 0.200 . 1 . . . . 34 CYS CB . 16062 1 292 . 1 1 35 35 SER H H 1 7.542 0.008 . 1 . . . . 35 SER H . 16062 1 293 . 1 1 35 35 SER HA H 1 4.404 0.008 . 1 . . . . 35 SER HA . 16062 1 294 . 1 1 35 35 SER HB2 H 1 4.058 0.008 . 2 . . . . 35 SER HB2 . 16062 1 295 . 1 1 35 35 SER HB3 H 1 3.908 0.008 . 2 . . . . 35 SER HB3 . 16062 1 296 . 1 1 35 35 SER CA C 13 59.877 0.200 . 1 . . . . 35 SER CA . 16062 1 297 . 1 1 35 35 SER CB C 13 63.139 0.200 . 1 . . . . 35 SER CB . 16062 1 298 . 1 1 36 36 SER H H 1 7.129 0.008 . 1 . . . . 36 SER H . 16062 1 299 . 1 1 36 36 SER HA H 1 4.692 0.008 . 1 . . . . 36 SER HA . 16062 1 300 . 1 1 36 36 SER HB2 H 1 4.323 0.008 . 2 . . . . 36 SER HB2 . 16062 1 301 . 1 1 36 36 SER HB3 H 1 3.766 0.008 . 2 . . . . 36 SER HB3 . 16062 1 302 . 1 1 36 36 SER CB C 13 62.611 0.200 . 1 . . . . 36 SER CB . 16062 1 303 . 1 1 37 37 CYS H H 1 7.752 0.008 . 1 . . . . 37 CYS H . 16062 1 304 . 1 1 37 37 CYS HA H 1 4.464 0.008 . 1 . . . . 37 CYS HA . 16062 1 305 . 1 1 37 37 CYS HB2 H 1 3.173 0.008 . 2 . . . . 37 CYS HB2 . 16062 1 306 . 1 1 37 37 CYS HB3 H 1 2.723 0.008 . 2 . . . . 37 CYS HB3 . 16062 1 307 . 1 1 37 37 CYS CA C 13 59.010 0.200 . 1 . . . . 37 CYS CA . 16062 1 308 . 1 1 37 37 CYS CB C 13 48.093 0.200 . 1 . . . . 37 CYS CB . 16062 1 309 . 1 1 38 38 PHE H H 1 7.013 0.008 . 1 . . . . 38 PHE H . 16062 1 310 . 1 1 38 38 PHE HA H 1 5.633 0.008 . 1 . . . . 38 PHE HA . 16062 1 311 . 1 1 38 38 PHE HB2 H 1 3.166 0.008 . 2 . . . . 38 PHE HB2 . 16062 1 312 . 1 1 38 38 PHE HB3 H 1 2.956 0.008 . 2 . . . . 38 PHE HB3 . 16062 1 313 . 1 1 38 38 PHE HD1 H 1 7.717 0.008 . 3 . . . . 38 PHE QR . 16062 1 314 . 1 1 38 38 PHE HD2 H 1 7.717 0.008 . 3 . . . . 38 PHE QR . 16062 1 315 . 1 1 38 38 PHE HE1 H 1 7.717 0.008 . 3 . . . . 38 PHE QR . 16062 1 316 . 1 1 38 38 PHE HE2 H 1 7.717 0.008 . 3 . . . . 38 PHE QR . 16062 1 317 . 1 1 38 38 PHE CA C 13 55.379 0.200 . 1 . . . . 38 PHE CA . 16062 1 318 . 1 1 38 38 PHE CB C 13 42.836 0.200 . 1 . . . . 38 PHE CB . 16062 1 319 . 1 1 38 38 PHE CD1 C 13 132.727 0.200 . 3 . . . . 38 PHE CD1 . 16062 1 320 . 1 1 38 38 PHE CE1 C 13 129.169 0.200 . 3 . . . . 38 PHE CE1 . 16062 1 321 . 1 1 38 38 PHE CZ C 13 131.171 0.200 . 1 . . . . 38 PHE CZ . 16062 1 322 . 1 1 39 39 ASP H H 1 8.871 0.008 . 1 . . . . 39 ASP H . 16062 1 323 . 1 1 39 39 ASP HA H 1 4.392 0.008 . 1 . . . . 39 ASP HA . 16062 1 324 . 1 1 39 39 ASP HB2 H 1 2.779 0.008 . 2 . . . . 39 ASP HB2 . 16062 1 325 . 1 1 39 39 ASP HB3 H 1 3.411 0.008 . 2 . . . . 39 ASP HB3 . 16062 1 326 . 1 1 39 39 ASP CA C 13 52.467 0.200 . 1 . . . . 39 ASP CA . 16062 1 327 . 1 1 39 39 ASP CB C 13 39.511 0.200 . 1 . . . . 39 ASP CB . 16062 1 328 . 1 1 40 40 VAL H H 1 8.003 0.008 . 1 . . . . 40 VAL H . 16062 1 329 . 1 1 40 40 VAL HA H 1 3.985 0.008 . 1 . . . . 40 VAL HA . 16062 1 330 . 1 1 40 40 VAL HB H 1 2.184 0.008 . 1 . . . . 40 VAL HB . 16062 1 331 . 1 1 40 40 VAL HG11 H 1 1.034 0.008 . 2 . . . . 40 VAL QG1 . 16062 1 332 . 1 1 40 40 VAL HG12 H 1 1.034 0.008 . 2 . . . . 40 VAL QG1 . 16062 1 333 . 1 1 40 40 VAL HG13 H 1 1.034 0.008 . 2 . . . . 40 VAL QG1 . 16062 1 334 . 1 1 40 40 VAL HG21 H 1 1.079 0.008 . 2 . . . . 40 VAL QG2 . 16062 1 335 . 1 1 40 40 VAL HG22 H 1 1.079 0.008 . 2 . . . . 40 VAL QG2 . 16062 1 336 . 1 1 40 40 VAL HG23 H 1 1.079 0.008 . 2 . . . . 40 VAL QG2 . 16062 1 337 . 1 1 40 40 VAL CA C 13 65.558 0.200 . 1 . . . . 40 VAL CA . 16062 1 338 . 1 1 40 40 VAL CB C 13 29.014 0.200 . 1 . . . . 40 VAL CB . 16062 1 339 . 1 1 40 40 VAL CG1 C 13 20.050 0.200 . 2 . . . . 40 VAL CG1 . 16062 1 340 . 1 1 40 40 VAL CG2 C 13 20.509 0.200 . 2 . . . . 40 VAL CG2 . 16062 1 341 . 1 1 41 41 VAL H H 1 7.493 0.008 . 1 . . . . 41 VAL H . 16062 1 342 . 1 1 41 41 VAL HA H 1 3.528 0.008 . 1 . . . . 41 VAL HA . 16062 1 343 . 1 1 41 41 VAL HB H 1 1.865 0.008 . 1 . . . . 41 VAL HB . 16062 1 344 . 1 1 41 41 VAL HG11 H 1 0.972 0.008 . 2 . . . . 41 VAL QG1 . 16062 1 345 . 1 1 41 41 VAL HG12 H 1 0.972 0.008 . 2 . . . . 41 VAL QG1 . 16062 1 346 . 1 1 41 41 VAL HG13 H 1 0.972 0.008 . 2 . . . . 41 VAL QG1 . 16062 1 347 . 1 1 41 41 VAL HG21 H 1 0.555 0.008 . 2 . . . . 41 VAL QG2 . 16062 1 348 . 1 1 41 41 VAL HG22 H 1 0.555 0.008 . 2 . . . . 41 VAL QG2 . 16062 1 349 . 1 1 41 41 VAL HG23 H 1 0.555 0.008 . 2 . . . . 41 VAL QG2 . 16062 1 350 . 1 1 41 41 VAL CA C 13 65.014 0.200 . 1 . . . . 41 VAL CA . 16062 1 351 . 1 1 41 41 VAL CB C 13 31.518 0.200 . 1 . . . . 41 VAL CB . 16062 1 352 . 1 1 41 41 VAL CG1 C 13 21.746 0.200 . 2 . . . . 41 VAL CG1 . 16062 1 353 . 1 1 41 41 VAL CG2 C 13 20.678 0.200 . 2 . . . . 41 VAL CG2 . 16062 1 354 . 1 1 42 42 GLY H H 1 8.730 0.008 . 1 . . . . 42 GLY H . 16062 1 355 . 1 1 42 42 GLY HA2 H 1 2.573 0.008 . 2 . . . . 42 GLY HA2 . 16062 1 356 . 1 1 42 42 GLY HA3 H 1 3.224 0.008 . 2 . . . . 42 GLY HA3 . 16062 1 357 . 1 1 42 42 GLY CA C 13 47.496 0.200 . 1 . . . . 42 GLY CA . 16062 1 358 . 1 1 43 43 GLU H H 1 10.197 0.008 . 1 . . . . 43 GLU H . 16062 1 359 . 1 1 43 43 GLU HA H 1 3.776 0.008 . 1 . . . . 43 GLU HA . 16062 1 360 . 1 1 43 43 GLU HB2 H 1 2.134 0.008 . 2 . . . . 43 GLU HB2 . 16062 1 361 . 1 1 43 43 GLU HB3 H 1 2.011 0.008 . 2 . . . . 43 GLU HB3 . 16062 1 362 . 1 1 43 43 GLU HG2 H 1 1.718 0.008 . 2 . . . . 43 GLU HG2 . 16062 1 363 . 1 1 43 43 GLU HG3 H 1 1.623 0.008 . 2 . . . . 43 GLU HG3 . 16062 1 364 . 1 1 43 43 GLU CA C 13 58.892 0.200 . 1 . . . . 43 GLU CA . 16062 1 365 . 1 1 43 43 GLU CB C 13 29.300 0.200 . 1 . . . . 43 GLU CB . 16062 1 366 . 1 1 43 43 GLU CG C 13 34.837 0.200 . 1 . . . . 43 GLU CG . 16062 1 367 . 1 1 44 44 GLN H H 1 6.648 0.008 . 1 . . . . 44 GLN H . 16062 1 368 . 1 1 44 44 GLN HA H 1 4.028 0.008 . 1 . . . . 44 GLN HA . 16062 1 369 . 1 1 44 44 GLN HB2 H 1 2.059 0.008 . 2 . . . . 44 GLN QB . 16062 1 370 . 1 1 44 44 GLN HB3 H 1 2.059 0.008 . 2 . . . . 44 GLN QB . 16062 1 371 . 1 1 44 44 GLN HE21 H 1 7.731 0.008 . 2 . . . . 44 GLN HE21 . 16062 1 372 . 1 1 44 44 GLN HE22 H 1 6.920 0.008 . 2 . . . . 44 GLN HE22 . 16062 1 373 . 1 1 44 44 GLN HG2 H 1 2.378 0.008 . 2 . . . . 44 GLN HG2 . 16062 1 374 . 1 1 44 44 GLN HG3 H 1 2.538 0.008 . 2 . . . . 44 GLN HG3 . 16062 1 375 . 1 1 44 44 GLN CA C 13 57.875 0.200 . 1 . . . . 44 GLN CA . 16062 1 376 . 1 1 44 44 GLN CB C 13 27.790 0.200 . 1 . . . . 44 GLN CB . 16062 1 377 . 1 1 44 44 GLN CG C 13 33.648 0.200 . 1 . . . . 44 GLN CG . 16062 1 378 . 1 1 45 45 ALA H H 1 7.131 0.008 . 1 . . . . 45 ALA H . 16062 1 379 . 1 1 45 45 ALA HA H 1 4.076 0.008 . 1 . . . . 45 ALA HA . 16062 1 380 . 1 1 45 45 ALA HB1 H 1 1.253 0.008 . 1 . . . . 45 ALA QB . 16062 1 381 . 1 1 45 45 ALA HB2 H 1 1.253 0.008 . 1 . . . . 45 ALA QB . 16062 1 382 . 1 1 45 45 ALA HB3 H 1 1.253 0.008 . 1 . . . . 45 ALA QB . 16062 1 383 . 1 1 45 45 ALA CA C 13 54.601 0.200 . 1 . . . . 45 ALA CA . 16062 1 384 . 1 1 45 45 ALA CB C 13 17.623 0.200 . 1 . . . . 45 ALA CB . 16062 1 385 . 1 1 46 46 CYS H H 1 8.934 0.008 . 1 . . . . 46 CYS H . 16062 1 386 . 1 1 46 46 CYS HA H 1 3.116 0.008 . 1 . . . . 46 CYS HA . 16062 1 387 . 1 1 46 46 CYS HB2 H 1 2.310 0.008 . 2 . . . . 46 CYS QB . 16062 1 388 . 1 1 46 46 CYS HB3 H 1 2.310 0.008 . 2 . . . . 46 CYS QB . 16062 1 389 . 1 1 46 46 CYS CA C 13 58.321 0.200 . 1 . . . . 46 CYS CA . 16062 1 390 . 1 1 47 47 GLN H H 1 8.360 0.008 . 1 . . . . 47 GLN H . 16062 1 391 . 1 1 47 47 GLN HA H 1 3.352 0.008 . 1 . . . . 47 GLN HA . 16062 1 392 . 1 1 47 47 GLN HB2 H 1 1.776 0.008 . 2 . . . . 47 GLN HB2 . 16062 1 393 . 1 1 47 47 GLN HB3 H 1 2.276 0.008 . 2 . . . . 47 GLN HB3 . 16062 1 394 . 1 1 47 47 GLN HE21 H 1 6.582 0.008 . 2 . . . . 47 GLN HE21 . 16062 1 395 . 1 1 47 47 GLN HE22 H 1 7.613 0.008 . 2 . . . . 47 GLN HE22 . 16062 1 396 . 1 1 47 47 GLN HG2 H 1 2.250 0.008 . 2 . . . . 47 GLN HG2 . 16062 1 397 . 1 1 47 47 GLN HG3 H 1 0.908 0.008 . 2 . . . . 47 GLN HG3 . 16062 1 398 . 1 1 47 47 GLN CA C 13 58.364 0.200 . 1 . . . . 47 GLN CA . 16062 1 399 . 1 1 47 47 GLN CB C 13 26.924 0.200 . 1 . . . . 47 GLN CB . 16062 1 400 . 1 1 47 47 GLN CG C 13 32.890 0.200 . 1 . . . . 47 GLN CG . 16062 1 401 . 1 1 48 48 MET H H 1 8.112 0.008 . 1 . . . . 48 MET H . 16062 1 402 . 1 1 48 48 MET HA H 1 4.379 0.008 . 1 . . . . 48 MET HA . 16062 1 403 . 1 1 48 48 MET HB2 H 1 2.229 0.008 . 2 . . . . 48 MET QB . 16062 1 404 . 1 1 48 48 MET HB3 H 1 2.229 0.008 . 2 . . . . 48 MET QB . 16062 1 405 . 1 1 48 48 MET HG2 H 1 2.733 0.008 . 2 . . . . 48 MET HG2 . 16062 1 406 . 1 1 48 48 MET HG3 H 1 2.818 0.008 . 2 . . . . 48 MET HG3 . 16062 1 407 . 1 1 48 48 MET CA C 13 57.081 0.200 . 1 . . . . 48 MET CA . 16062 1 408 . 1 1 48 48 MET CB C 13 31.934 0.200 . 1 . . . . 48 MET CB . 16062 1 409 . 1 1 48 48 MET CG C 13 31.632 0.200 . 1 . . . . 48 MET CG . 16062 1 410 . 1 1 49 49 SER H H 1 7.672 0.008 . 1 . . . . 49 SER H . 16062 1 411 . 1 1 49 49 SER HA H 1 4.536 0.008 . 1 . . . . 49 SER HA . 16062 1 412 . 1 1 49 49 SER HB2 H 1 4.043 0.008 . 2 . . . . 49 SER HB2 . 16062 1 413 . 1 1 49 49 SER HB3 H 1 3.876 0.008 . 2 . . . . 49 SER HB3 . 16062 1 414 . 1 1 49 49 SER CA C 13 59.206 0.200 . 1 . . . . 49 SER CA . 16062 1 415 . 1 1 49 49 SER CB C 13 63.792 0.200 . 1 . . . . 49 SER CB . 16062 1 416 . 1 1 50 50 ALA H H 1 7.602 0.008 . 1 . . . . 50 ALA H . 16062 1 417 . 1 1 50 50 ALA HA H 1 4.187 0.008 . 1 . . . . 50 ALA HA . 16062 1 418 . 1 1 50 50 ALA HB1 H 1 1.650 0.008 . 1 . . . . 50 ALA QB . 16062 1 419 . 1 1 50 50 ALA HB2 H 1 1.650 0.008 . 1 . . . . 50 ALA QB . 16062 1 420 . 1 1 50 50 ALA HB3 H 1 1.650 0.008 . 1 . . . . 50 ALA QB . 16062 1 421 . 1 1 50 50 ALA CA C 13 52.637 0.200 . 1 . . . . 50 ALA CA . 16062 1 422 . 1 1 50 50 ALA CB C 13 17.896 0.200 . 1 . . . . 50 ALA CB . 16062 1 423 . 1 1 51 51 GLN H H 1 8.004 0.008 . 1 . . . . 51 GLN H . 16062 1 424 . 1 1 51 51 GLN HA H 1 4.584 0.008 . 1 . . . . 51 GLN HA . 16062 1 425 . 1 1 51 51 GLN HB2 H 1 2.098 0.008 . 2 . . . . 51 GLN HB2 . 16062 1 426 . 1 1 51 51 GLN HB3 H 1 2.127 0.008 . 2 . . . . 51 GLN HB3 . 16062 1 427 . 1 1 51 51 GLN HE21 H 1 7.702 0.008 . 2 . . . . 51 GLN HE21 . 16062 1 428 . 1 1 51 51 GLN HE22 H 1 6.988 0.008 . 2 . . . . 51 GLN HE22 . 16062 1 429 . 1 1 51 51 GLN HG2 H 1 2.359 0.008 . 2 . . . . 51 GLN HG2 . 16062 1 430 . 1 1 51 51 GLN HG3 H 1 2.474 0.008 . 2 . . . . 51 GLN HG3 . 16062 1 431 . 1 1 51 51 GLN CA C 13 54.256 0.200 . 1 . . . . 51 GLN CA . 16062 1 432 . 1 1 51 51 GLN CB C 13 28.525 0.200 . 1 . . . . 51 GLN CB . 16062 1 433 . 1 1 51 51 GLN CG C 13 33.246 0.200 . 1 . . . . 51 GLN CG . 16062 1 434 . 1 1 52 52 CYS H H 1 8.118 0.008 . 1 . . . . 52 CYS H . 16062 1 435 . 1 1 52 52 CYS HA H 1 4.573 0.008 . 1 . . . . 52 CYS HA . 16062 1 436 . 1 1 52 52 CYS HB2 H 1 3.444 0.008 . 2 . . . . 52 CYS HB2 . 16062 1 437 . 1 1 52 52 CYS HB3 H 1 2.556 0.008 . 2 . . . . 52 CYS HB3 . 16062 1 438 . 1 1 52 52 CYS CA C 13 52.808 0.200 . 1 . . . . 52 CYS CA . 16062 1 439 . 1 1 52 52 CYS CB C 13 38.736 0.200 . 1 . . . . 52 CYS CB . 16062 1 stop_ save_