data_16350 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16350 _Entry.Title ; NMR solution structure of the pheromone En-A1 from Euplotes nobilii ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-06-15 _Entry.Accession_date 2009-06-15 _Entry.Last_release_date 2011-04-08 _Entry.Original_release_date 2011-04-08 _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 . . . 16350 2 Claudio Alimenti . . . 16350 3 Adriana Vallesi . . . 16350 4 Piero Luporini . . . 16350 5 Kurt Wuthrich . . . 16350 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' . 16350 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID protein . 16350 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16350 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 167 16350 '1H chemical shifts' 371 16350 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-04-08 2009-06-15 original author . 16350 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2jms 'En-6 structure' 16350 PDB 2kc6 'En-1 structure at -1.5 C' 16350 PDB 2KK2 'BMRB Entry Tracking System' 16350 PDB 2nsv 'En-1 structure' 16350 PDB 2nsw 'En-2 structure' 16350 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16350 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21300903 _Citation.Full_citation . _Citation.Title 'Antarctic and Arctic populations of the ciliate Euplotes nobilii show common pheromone-mediated cell-cell signaling and cross-mating.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 108 _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 3181 _Citation.Page_last 3186 _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 Graziano 'Di Giuseppe' . . . 16350 1 2 Fabrizio Erra . . . 16350 1 3 Fernando Dini . . . 16350 1 4 Claudio Alimenti . . . 16350 1 5 Adriana Vallesi . . . 16350 1 6 Bill Pedrini . . . 16350 1 7 Kurt Wuthrich . . . 16350 1 8 Pierangelo Luporini . . . 16350 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16350 _Assembly.ID 1 _Assembly.Name 'pheromone En-A1' _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 'pheromone En-A1' 1 $entity A . yes native no no . . . 16350 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 12 12 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . 16350 1 2 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . 16350 1 3 disulfide single . 1 . 1 CYS 35 35 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . 16350 1 4 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 58 58 SG . . . . . . . . . . 16350 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16350 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'pheromone En-A1' _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 ; YNPEDDYTPLTCPHTISVVW YECTENTANCGTACCDSCFE LTGNTMCLLQAGAAGSGCDM E ; _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 61 _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 6523.180 _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 2KK2 . "Nmr Solution Structure Of The Pheromone En-A1 From Euplotes Nobilii" . . . . . 100.00 61 100.00 100.00 1.54e-35 . . . . 16350 1 2 no GB ACQ66090 . "En-A1 pheromone precursor [Euplotes nobilii]" . . . . . 100.00 92 100.00 100.00 3.25e-37 . . . . 16350 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Mating pheromone' 16350 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 . TYR . 16350 1 2 . ASN . 16350 1 3 . PRO . 16350 1 4 . GLU . 16350 1 5 . ASP . 16350 1 6 . ASP . 16350 1 7 . TYR . 16350 1 8 . THR . 16350 1 9 . PRO . 16350 1 10 . LEU . 16350 1 11 . THR . 16350 1 12 . CYS . 16350 1 13 . PRO . 16350 1 14 . HIS . 16350 1 15 . THR . 16350 1 16 . ILE . 16350 1 17 . SER . 16350 1 18 . VAL . 16350 1 19 . VAL . 16350 1 20 . TRP . 16350 1 21 . TYR . 16350 1 22 . GLU . 16350 1 23 . CYS . 16350 1 24 . THR . 16350 1 25 . GLU . 16350 1 26 . ASN . 16350 1 27 . THR . 16350 1 28 . ALA . 16350 1 29 . ASN . 16350 1 30 . CYS . 16350 1 31 . GLY . 16350 1 32 . THR . 16350 1 33 . ALA . 16350 1 34 . CYS . 16350 1 35 . CYS . 16350 1 36 . ASP . 16350 1 37 . SER . 16350 1 38 . CYS . 16350 1 39 . PHE . 16350 1 40 . GLU . 16350 1 41 . LEU . 16350 1 42 . THR . 16350 1 43 . GLY . 16350 1 44 . ASN . 16350 1 45 . THR . 16350 1 46 . MET . 16350 1 47 . CYS . 16350 1 48 . LEU . 16350 1 49 . LEU . 16350 1 50 . GLN . 16350 1 51 . ALA . 16350 1 52 . GLY . 16350 1 53 . ALA . 16350 1 54 . ALA . 16350 1 55 . GLY . 16350 1 56 . SER . 16350 1 57 . GLY . 16350 1 58 . CYS . 16350 1 59 . ASP . 16350 1 60 . MET . 16350 1 61 . GLU . 16350 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 . TYR 1 1 16350 1 . ASN 2 2 16350 1 . PRO 3 3 16350 1 . GLU 4 4 16350 1 . ASP 5 5 16350 1 . ASP 6 6 16350 1 . TYR 7 7 16350 1 . THR 8 8 16350 1 . PRO 9 9 16350 1 . LEU 10 10 16350 1 . THR 11 11 16350 1 . CYS 12 12 16350 1 . PRO 13 13 16350 1 . HIS 14 14 16350 1 . THR 15 15 16350 1 . ILE 16 16 16350 1 . SER 17 17 16350 1 . VAL 18 18 16350 1 . VAL 19 19 16350 1 . TRP 20 20 16350 1 . TYR 21 21 16350 1 . GLU 22 22 16350 1 . CYS 23 23 16350 1 . THR 24 24 16350 1 . GLU 25 25 16350 1 . ASN 26 26 16350 1 . THR 27 27 16350 1 . ALA 28 28 16350 1 . ASN 29 29 16350 1 . CYS 30 30 16350 1 . GLY 31 31 16350 1 . THR 32 32 16350 1 . ALA 33 33 16350 1 . CYS 34 34 16350 1 . CYS 35 35 16350 1 . ASP 36 36 16350 1 . SER 37 37 16350 1 . CYS 38 38 16350 1 . PHE 39 39 16350 1 . GLU 40 40 16350 1 . LEU 41 41 16350 1 . THR 42 42 16350 1 . GLY 43 43 16350 1 . ASN 44 44 16350 1 . THR 45 45 16350 1 . MET 46 46 16350 1 . CYS 47 47 16350 1 . LEU 48 48 16350 1 . LEU 49 49 16350 1 . GLN 50 50 16350 1 . ALA 51 51 16350 1 . GLY 52 52 16350 1 . ALA 53 53 16350 1 . ALA 54 54 16350 1 . GLY 55 55 16350 1 . SER 56 56 16350 1 . GLY 57 57 16350 1 . CYS 58 58 16350 1 . ASP 59 59 16350 1 . MET 60 60 16350 1 . GLU 61 61 16350 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 16350 _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 $entity . 184062 organism . 'Euplotes nobilii' ciliates . . Eukaryota . Euplotes nobilii 4Pyrm4 . . . . . . . . . . . . . . . en-arc1 . . . . 16350 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 16350 _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 $entity . 'purified from the natural source' 'Euplotes nobilii' . . . Euplotes nobilii 4Pyrm4 . . . . . . . . . . . . . . . . . . . . . . 16350 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16350 _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-A1 'natural abundance' . . 1 $entity . . 1.0 . . mM . . . . 16350 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16350 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16350 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16350 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 16350 _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' 24.8 . mM 16350 1 pH 6.0 0.1 pH 16350 1 pressure 1 . atm 16350 1 temperature 298 0.5 K 16350 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16350 _Software.ID 1 _Software.Name CARA _Software.Version 1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 16350 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16350 1 stop_ save_ save_ATNOS _Software.Sf_category software _Software.Sf_framecode ATNOS _Software.Entry_ID 16350 _Software.ID 2 _Software.Name ATNOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 16350 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 16350 2 stop_ save_ save_CANDID _Software.Sf_category software _Software.Sf_framecode CANDID _Software.Entry_ID 16350 _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' . . 16350 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'collection of distance restraints' 16350 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16350 _Software.ID 4 _Software.Name CYANA _Software.Version 1.x _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16350 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'simulated annealing' 16350 4 stop_ save_ save_OPAL _Software.Sf_category software _Software.Sf_framecode OPAL _Software.Entry_ID 16350 _Software.ID 5 _Software.Name OPAL _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Luginbuhl, Guntert, Billeter and Wuthrich' . . 16350 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16350 5 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 16350 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16350 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16350 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 16350 1 2 spectrometer_2 Bruker Avance . 600 . . . 16350 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 16350 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16350 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16350 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16350 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16350 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 16350 _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 internal indirect 0.25144953 . . . . . . . . . 16350 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 16350 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 16350 _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 0.008 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _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' . . . 16350 1 2 '2D 1H-1H TOCSY' . . . 16350 1 3 '2D 1H-13C HSQC' . . . 16350 1 4 '2D 1H-1H NOESY' . . . 16350 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 . . 16350 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 TYR HA H 1 3.839 0.008 . 1 . . . . 1 TYR HA . 16350 1 2 . 1 1 1 1 TYR HB2 H 1 3.122 0.008 . 1 . . . . 1 TYR HB2 . 16350 1 3 . 1 1 1 1 TYR HB3 H 1 2.725 0.008 . 1 . . . . 1 TYR HB3 . 16350 1 4 . 1 1 1 1 TYR HD1 H 1 6.882 0.008 . 3 . . . . 1 TYR QD . 16350 1 5 . 1 1 1 1 TYR HD2 H 1 6.882 0.008 . 3 . . . . 1 TYR QD . 16350 1 6 . 1 1 1 1 TYR HE1 H 1 6.724 0.008 . 3 . . . . 1 TYR QE . 16350 1 7 . 1 1 1 1 TYR HE2 H 1 6.724 0.008 . 3 . . . . 1 TYR QE . 16350 1 8 . 1 1 1 1 TYR CA C 13 57.658 0.200 . 1 . . . . 1 TYR CA . 16350 1 9 . 1 1 1 1 TYR CB C 13 39.197 0.200 . 1 . . . . 1 TYR CB . 16350 1 10 . 1 1 1 1 TYR CD1 C 13 132.926 0.200 . 1 . . . . 1 TYR CD1 . 16350 1 11 . 1 1 1 1 TYR CE1 C 13 118.240 0.200 . 1 . . . . 1 TYR CE1 . 16350 1 12 . 1 1 2 2 ASN H H 1 7.849 0.008 . 1 . . . . 2 ASN H . 16350 1 13 . 1 1 2 2 ASN HA H 1 4.814 0.008 . 1 . . . . 2 ASN HA . 16350 1 14 . 1 1 2 2 ASN HB2 H 1 2.713 0.008 . 1 . . . . 2 ASN HB2 . 16350 1 15 . 1 1 2 2 ASN HB3 H 1 2.351 0.008 . 1 . . . . 2 ASN HB3 . 16350 1 16 . 1 1 2 2 ASN HD21 H 1 6.791 0.008 . 1 . . . . 2 ASN HD21 . 16350 1 17 . 1 1 2 2 ASN HD22 H 1 7.755 0.008 . 1 . . . . 2 ASN HD22 . 16350 1 18 . 1 1 2 2 ASN CB C 13 39.545 0.200 . 1 . . . . 2 ASN CB . 16350 1 19 . 1 1 3 3 PRO HA H 1 4.338 0.008 . 1 . . . . 3 PRO HA . 16350 1 20 . 1 1 3 3 PRO HB2 H 1 1.969 0.008 . 1 . . . . 3 PRO HB2 . 16350 1 21 . 1 1 3 3 PRO HB3 H 1 1.424 0.008 . 1 . . . . 3 PRO HB3 . 16350 1 22 . 1 1 3 3 PRO HD2 H 1 3.472 0.008 . 1 . . . . 3 PRO HD2 . 16350 1 23 . 1 1 3 3 PRO HD3 H 1 3.431 0.008 . 1 . . . . 3 PRO HD3 . 16350 1 24 . 1 1 3 3 PRO HG2 H 1 0.963 0.008 . 1 . . . . 3 PRO HG2 . 16350 1 25 . 1 1 3 3 PRO HG3 H 1 1.084 0.008 . 1 . . . . 3 PRO HG3 . 16350 1 26 . 1 1 3 3 PRO CA C 13 64.548 0.200 . 1 . . . . 3 PRO CA . 16350 1 27 . 1 1 3 3 PRO CB C 13 32.163 0.200 . 1 . . . . 3 PRO CB . 16350 1 28 . 1 1 3 3 PRO CD C 13 49.840 0.200 . 1 . . . . 3 PRO CD . 16350 1 29 . 1 1 3 3 PRO CG C 13 26.778 0.200 . 1 . . . . 3 PRO CG . 16350 1 30 . 1 1 4 4 GLU H H 1 9.020 0.008 . 1 . . . . 4 GLU H . 16350 1 31 . 1 1 4 4 GLU HA H 1 4.021 0.008 . 1 . . . . 4 GLU HA . 16350 1 32 . 1 1 4 4 GLU HB2 H 1 2.031 0.008 . 1 . . . . 4 GLU HB2 . 16350 1 33 . 1 1 4 4 GLU HB3 H 1 1.925 0.008 . 1 . . . . 4 GLU HB3 . 16350 1 34 . 1 1 4 4 GLU HG2 H 1 2.517 0.008 . 1 . . . . 4 GLU HG2 . 16350 1 35 . 1 1 4 4 GLU HG3 H 1 2.155 0.008 . 1 . . . . 4 GLU HG3 . 16350 1 36 . 1 1 4 4 GLU CA C 13 60.324 0.200 . 1 . . . . 4 GLU CA . 16350 1 37 . 1 1 4 4 GLU CB C 13 27.691 0.200 . 1 . . . . 4 GLU CB . 16350 1 38 . 1 1 4 4 GLU CG C 13 37.244 0.200 . 1 . . . . 4 GLU CG . 16350 1 39 . 1 1 5 5 ASP H H 1 8.413 0.008 . 1 . . . . 5 ASP H . 16350 1 40 . 1 1 5 5 ASP HA H 1 4.424 0.008 . 1 . . . . 5 ASP HA . 16350 1 41 . 1 1 5 5 ASP HB2 H 1 2.782 0.008 . 1 . . . . 5 ASP HB2 . 16350 1 42 . 1 1 5 5 ASP HB3 H 1 2.664 0.008 . 1 . . . . 5 ASP HB3 . 16350 1 43 . 1 1 5 5 ASP CA C 13 57.011 0.200 . 1 . . . . 5 ASP CA . 16350 1 44 . 1 1 5 5 ASP CB C 13 39.349 0.200 . 1 . . . . 5 ASP CB . 16350 1 45 . 1 1 6 6 ASP H H 1 8.149 0.008 . 1 . . . . 6 ASP H . 16350 1 46 . 1 1 6 6 ASP HA H 1 5.369 0.008 . 1 . . . . 6 ASP HA . 16350 1 47 . 1 1 6 6 ASP HB2 H 1 4.174 0.008 . 1 . . . . 6 ASP HB2 . 16350 1 48 . 1 1 6 6 ASP HB3 H 1 2.844 0.008 . 1 . . . . 6 ASP HB3 . 16350 1 49 . 1 1 6 6 ASP CA C 13 53.649 0.200 . 1 . . . . 6 ASP CA . 16350 1 50 . 1 1 6 6 ASP CB C 13 43.558 0.200 . 1 . . . . 6 ASP CB . 16350 1 51 . 1 1 7 7 TYR H H 1 7.326 0.008 . 1 . . . . 7 TYR H . 16350 1 52 . 1 1 7 7 TYR HA H 1 5.089 0.008 . 1 . . . . 7 TYR HA . 16350 1 53 . 1 1 7 7 TYR HB2 H 1 3.253 0.008 . 1 . . . . 7 TYR HB2 . 16350 1 54 . 1 1 7 7 TYR HB3 H 1 3.018 0.008 . 1 . . . . 7 TYR HB3 . 16350 1 55 . 1 1 7 7 TYR HD1 H 1 7.117 0.008 . 3 . . . . 7 TYR QD . 16350 1 56 . 1 1 7 7 TYR HD2 H 1 7.117 0.008 . 3 . . . . 7 TYR QD . 16350 1 57 . 1 1 7 7 TYR HE1 H 1 6.972 0.008 . 3 . . . . 7 TYR QE . 16350 1 58 . 1 1 7 7 TYR HE2 H 1 6.972 0.008 . 3 . . . . 7 TYR QE . 16350 1 59 . 1 1 7 7 TYR HH H 1 9.414 0.008 . 1 . . . . 7 TYR HH . 16350 1 60 . 1 1 7 7 TYR CB C 13 40.532 0.200 . 1 . . . . 7 TYR CB . 16350 1 61 . 1 1 7 7 TYR CD1 C 13 133.558 0.200 . 1 . . . . 7 TYR CD1 . 16350 1 62 . 1 1 7 7 TYR CE1 C 13 117.348 0.200 . 1 . . . . 7 TYR CE1 . 16350 1 63 . 1 1 8 8 THR H H 1 7.916 0.008 . 1 . . . . 8 THR H . 16350 1 64 . 1 1 8 8 THR HA H 1 4.598 0.008 . 1 . . . . 8 THR HA . 16350 1 65 . 1 1 8 8 THR HB H 1 4.154 0.008 . 1 . . . . 8 THR HB . 16350 1 66 . 1 1 8 8 THR HG21 H 1 0.913 0.008 . 1 . . . . 8 THR QG2 . 16350 1 67 . 1 1 8 8 THR HG22 H 1 0.913 0.008 . 1 . . . . 8 THR QG2 . 16350 1 68 . 1 1 8 8 THR HG23 H 1 0.913 0.008 . 1 . . . . 8 THR QG2 . 16350 1 69 . 1 1 8 8 THR CB C 13 69.070 0.200 . 1 . . . . 8 THR CB . 16350 1 70 . 1 1 8 8 THR CG2 C 13 24.200 0.200 . 1 . . . . 8 THR CG2 . 16350 1 71 . 1 1 9 9 PRO HA H 1 3.557 0.008 . 1 . . . . 9 PRO HA . 16350 1 72 . 1 1 9 9 PRO HB2 H 1 2.399 0.008 . 1 . . . . 9 PRO HB2 . 16350 1 73 . 1 1 9 9 PRO HB3 H 1 1.918 0.008 . 1 . . . . 9 PRO HB3 . 16350 1 74 . 1 1 9 9 PRO HD2 H 1 3.075 0.008 . 1 . . . . 9 PRO HD2 . 16350 1 75 . 1 1 9 9 PRO HD3 H 1 3.748 0.008 . 1 . . . . 9 PRO HD3 . 16350 1 76 . 1 1 9 9 PRO HG2 H 1 1.861 0.008 . 1 . . . . 9 PRO HG2 . 16350 1 77 . 1 1 9 9 PRO HG3 H 1 2.074 0.008 . 1 . . . . 9 PRO HG3 . 16350 1 78 . 1 1 9 9 PRO CA C 13 63.584 0.200 . 1 . . . . 9 PRO CA . 16350 1 79 . 1 1 9 9 PRO CB C 13 32.255 0.200 . 1 . . . . 9 PRO CB . 16350 1 80 . 1 1 9 9 PRO CD C 13 51.038 0.200 . 1 . . . . 9 PRO CD . 16350 1 81 . 1 1 9 9 PRO CG C 13 26.154 0.200 . 1 . . . . 9 PRO CG . 16350 1 82 . 1 1 10 10 LEU H H 1 8.637 0.008 . 1 . . . . 10 LEU H . 16350 1 83 . 1 1 10 10 LEU HA H 1 4.029 0.008 . 1 . . . . 10 LEU HA . 16350 1 84 . 1 1 10 10 LEU HB2 H 1 1.773 0.008 . 1 . . . . 10 LEU HB2 . 16350 1 85 . 1 1 10 10 LEU HB3 H 1 1.489 0.008 . 1 . . . . 10 LEU HB3 . 16350 1 86 . 1 1 10 10 LEU HD11 H 1 0.868 0.008 . 1 . . . . 10 LEU QD1 . 16350 1 87 . 1 1 10 10 LEU HD12 H 1 0.868 0.008 . 1 . . . . 10 LEU QD1 . 16350 1 88 . 1 1 10 10 LEU HD13 H 1 0.868 0.008 . 1 . . . . 10 LEU QD1 . 16350 1 89 . 1 1 10 10 LEU HD21 H 1 0.911 0.008 . 1 . . . . 10 LEU QD2 . 16350 1 90 . 1 1 10 10 LEU HD22 H 1 0.911 0.008 . 1 . . . . 10 LEU QD2 . 16350 1 91 . 1 1 10 10 LEU HD23 H 1 0.911 0.008 . 1 . . . . 10 LEU QD2 . 16350 1 92 . 1 1 10 10 LEU HG H 1 1.651 0.008 . 1 . . . . 10 LEU HG . 16350 1 93 . 1 1 10 10 LEU CA C 13 57.792 0.200 . 1 . . . . 10 LEU CA . 16350 1 94 . 1 1 10 10 LEU CB C 13 41.332 0.200 . 1 . . . . 10 LEU CB . 16350 1 95 . 1 1 10 10 LEU CD1 C 13 22.771 0.200 . 1 . . . . 10 LEU CD1 . 16350 1 96 . 1 1 10 10 LEU CD2 C 13 19.294 0.200 . 1 . . . . 10 LEU CD2 . 16350 1 97 . 1 1 10 10 LEU CG C 13 26.974 0.200 . 1 . . . . 10 LEU CG . 16350 1 98 . 1 1 11 11 THR H H 1 6.881 0.008 . 1 . . . . 11 THR H . 16350 1 99 . 1 1 11 11 THR HA H 1 4.410 0.008 . 1 . . . . 11 THR HA . 16350 1 100 . 1 1 11 11 THR HB H 1 4.644 0.008 . 1 . . . . 11 THR HB . 16350 1 101 . 1 1 11 11 THR HG21 H 1 1.075 0.008 . 1 . . . . 11 THR QG2 . 16350 1 102 . 1 1 11 11 THR HG22 H 1 1.075 0.008 . 1 . . . . 11 THR QG2 . 16350 1 103 . 1 1 11 11 THR HG23 H 1 1.075 0.008 . 1 . . . . 11 THR QG2 . 16350 1 104 . 1 1 11 11 THR CA C 13 59.705 0.200 . 1 . . . . 11 THR CA . 16350 1 105 . 1 1 11 11 THR CG2 C 13 21.151 0.200 . 1 . . . . 11 THR CG2 . 16350 1 106 . 1 1 12 12 CYS H H 1 7.107 0.008 . 1 . . . . 12 CYS H . 16350 1 107 . 1 1 12 12 CYS HA H 1 4.873 0.008 . 1 . . . . 12 CYS HA . 16350 1 108 . 1 1 12 12 CYS HB2 H 1 3.440 0.008 . 1 . . . . 12 CYS HB2 . 16350 1 109 . 1 1 12 12 CYS HB3 H 1 2.821 0.008 . 1 . . . . 12 CYS HB3 . 16350 1 110 . 1 1 12 12 CYS CB C 13 41.379 0.200 . 1 . . . . 12 CYS CB . 16350 1 111 . 1 1 13 13 PRO HA H 1 4.360 0.008 . 1 . . . . 13 PRO HA . 16350 1 112 . 1 1 13 13 PRO HB2 H 1 2.068 0.008 . 1 . . . . 13 PRO HB2 . 16350 1 113 . 1 1 13 13 PRO HB3 H 1 1.016 0.008 . 1 . . . . 13 PRO HB3 . 16350 1 114 . 1 1 13 13 PRO HD2 H 1 4.043 0.008 . 1 . . . . 13 PRO HD2 . 16350 1 115 . 1 1 13 13 PRO HD3 H 1 3.392 0.008 . 1 . . . . 13 PRO HD3 . 16350 1 116 . 1 1 13 13 PRO HG2 H 1 1.101 0.008 . 1 . . . . 13 PRO HG2 . 16350 1 117 . 1 1 13 13 PRO HG3 H 1 1.826 0.008 . 1 . . . . 13 PRO HG3 . 16350 1 118 . 1 1 13 13 PRO CA C 13 63.261 0.200 . 1 . . . . 13 PRO CA . 16350 1 119 . 1 1 13 13 PRO CB C 13 31.443 0.200 . 1 . . . . 13 PRO CB . 16350 1 120 . 1 1 13 13 PRO CD C 13 51.140 0.200 . 1 . . . . 13 PRO CD . 16350 1 121 . 1 1 13 13 PRO CG C 13 26.033 0.200 . 1 . . . . 13 PRO CG . 16350 1 122 . 1 1 14 14 HIS H H 1 7.224 0.008 . 1 . . . . 14 HIS H . 16350 1 123 . 1 1 14 14 HIS HA H 1 5.091 0.008 . 1 . . . . 14 HIS HA . 16350 1 124 . 1 1 14 14 HIS HB2 H 1 3.035 0.008 . 1 . . . . 14 HIS HB2 . 16350 1 125 . 1 1 14 14 HIS HB3 H 1 2.757 0.008 . 1 . . . . 14 HIS HB3 . 16350 1 126 . 1 1 14 14 HIS HD2 H 1 7.001 0.008 . 1 . . . . 14 HIS HD2 . 16350 1 127 . 1 1 14 14 HIS HE1 H 1 7.521 0.008 . 1 . . . . 14 HIS HE1 . 16350 1 128 . 1 1 14 14 HIS CA C 13 53.292 0.200 . 1 . . . . 14 HIS CA . 16350 1 129 . 1 1 14 14 HIS CB C 13 33.412 0.200 . 1 . . . . 14 HIS CB . 16350 1 130 . 1 1 14 14 HIS CD2 C 13 119.467 0.200 . 1 . . . . 14 HIS CD2 . 16350 1 131 . 1 1 14 14 HIS CE1 C 13 138.800 0.200 . 1 . . . . 14 HIS CE1 . 16350 1 132 . 1 1 15 15 THR H H 1 8.689 0.008 . 1 . . . . 15 THR H . 16350 1 133 . 1 1 15 15 THR HA H 1 4.393 0.008 . 1 . . . . 15 THR HA . 16350 1 134 . 1 1 15 15 THR HB H 1 4.648 0.008 . 1 . . . . 15 THR HB . 16350 1 135 . 1 1 15 15 THR HG21 H 1 1.407 0.008 . 1 . . . . 15 THR QG2 . 16350 1 136 . 1 1 15 15 THR HG22 H 1 1.407 0.008 . 1 . . . . 15 THR QG2 . 16350 1 137 . 1 1 15 15 THR HG23 H 1 1.407 0.008 . 1 . . . . 15 THR QG2 . 16350 1 138 . 1 1 15 15 THR CA C 13 61.671 0.200 . 1 . . . . 15 THR CA . 16350 1 139 . 1 1 15 15 THR CG2 C 13 21.536 0.200 . 1 . . . . 15 THR CG2 . 16350 1 140 . 1 1 16 16 ILE H H 1 8.689 0.008 . 1 . . . . 16 ILE H . 16350 1 141 . 1 1 16 16 ILE HA H 1 3.283 0.008 . 1 . . . . 16 ILE HA . 16350 1 142 . 1 1 16 16 ILE HB H 1 1.392 0.008 . 1 . . . . 16 ILE HB . 16350 1 143 . 1 1 16 16 ILE HD11 H 1 0.762 0.008 . 1 . . . . 16 ILE QD1 . 16350 1 144 . 1 1 16 16 ILE HD12 H 1 0.762 0.008 . 1 . . . . 16 ILE QD1 . 16350 1 145 . 1 1 16 16 ILE HD13 H 1 0.762 0.008 . 1 . . . . 16 ILE QD1 . 16350 1 146 . 1 1 16 16 ILE HG12 H 1 1.094 0.008 . 1 . . . . 16 ILE HG12 . 16350 1 147 . 1 1 16 16 ILE HG13 H 1 0.663 0.008 . 1 . . . . 16 ILE HG13 . 16350 1 148 . 1 1 16 16 ILE HG21 H 1 0.853 0.008 . 1 . . . . 16 ILE QG2 . 16350 1 149 . 1 1 16 16 ILE HG22 H 1 0.853 0.008 . 1 . . . . 16 ILE QG2 . 16350 1 150 . 1 1 16 16 ILE HG23 H 1 0.853 0.008 . 1 . . . . 16 ILE QG2 . 16350 1 151 . 1 1 16 16 ILE CA C 13 63.399 0.200 . 1 . . . . 16 ILE CA . 16350 1 152 . 1 1 16 16 ILE CB C 13 38.310 0.200 . 1 . . . . 16 ILE CB . 16350 1 153 . 1 1 16 16 ILE CD1 C 13 13.688 0.200 . 1 . . . . 16 ILE CD1 . 16350 1 154 . 1 1 16 16 ILE CG1 C 13 28.886 0.200 . 1 . . . . 16 ILE CG1 . 16350 1 155 . 1 1 16 16 ILE CG2 C 13 15.577 0.200 . 1 . . . . 16 ILE CG2 . 16350 1 156 . 1 1 17 17 SER H H 1 7.606 0.008 . 1 . . . . 17 SER H . 16350 1 157 . 1 1 17 17 SER HA H 1 4.257 0.008 . 1 . . . . 17 SER HA . 16350 1 158 . 1 1 17 17 SER HB2 H 1 3.928 0.008 . 1 . . . . 17 SER HB2 . 16350 1 159 . 1 1 17 17 SER HB3 H 1 3.872 0.008 . 1 . . . . 17 SER HB3 . 16350 1 160 . 1 1 17 17 SER CA C 13 60.324 0.200 . 1 . . . . 17 SER CA . 16350 1 161 . 1 1 17 17 SER CB C 13 62.783 0.200 . 1 . . . . 17 SER CB . 16350 1 162 . 1 1 18 18 VAL H H 1 7.029 0.008 . 1 . . . . 18 VAL H . 16350 1 163 . 1 1 18 18 VAL HA H 1 5.094 0.008 . 1 . . . . 18 VAL HA . 16350 1 164 . 1 1 18 18 VAL HB H 1 2.716 0.008 . 1 . . . . 18 VAL HB . 16350 1 165 . 1 1 18 18 VAL HG11 H 1 0.883 0.008 . 1 . . . . 18 VAL QG1 . 16350 1 166 . 1 1 18 18 VAL HG12 H 1 0.883 0.008 . 1 . . . . 18 VAL QG1 . 16350 1 167 . 1 1 18 18 VAL HG13 H 1 0.883 0.008 . 1 . . . . 18 VAL QG1 . 16350 1 168 . 1 1 18 18 VAL HG21 H 1 1.053 0.008 . 1 . . . . 18 VAL QG2 . 16350 1 169 . 1 1 18 18 VAL HG22 H 1 1.053 0.008 . 1 . . . . 18 VAL QG2 . 16350 1 170 . 1 1 18 18 VAL HG23 H 1 1.053 0.008 . 1 . . . . 18 VAL QG2 . 16350 1 171 . 1 1 18 18 VAL CA C 13 60.315 0.200 . 1 . . . . 18 VAL CA . 16350 1 172 . 1 1 18 18 VAL CB C 13 33.106 0.200 . 1 . . . . 18 VAL CB . 16350 1 173 . 1 1 18 18 VAL CG1 C 13 20.607 0.200 . 1 . . . . 18 VAL CG1 . 16350 1 174 . 1 1 18 18 VAL CG2 C 13 18.902 0.200 . 1 . . . . 18 VAL CG2 . 16350 1 175 . 1 1 19 19 VAL H H 1 7.601 0.008 . 1 . . . . 19 VAL H . 16350 1 176 . 1 1 19 19 VAL HA H 1 3.707 0.008 . 1 . . . . 19 VAL HA . 16350 1 177 . 1 1 19 19 VAL HB H 1 2.313 0.008 . 1 . . . . 19 VAL HB . 16350 1 178 . 1 1 19 19 VAL HG11 H 1 1.205 0.008 . 1 . . . . 19 VAL QG1 . 16350 1 179 . 1 1 19 19 VAL HG12 H 1 1.205 0.008 . 1 . . . . 19 VAL QG1 . 16350 1 180 . 1 1 19 19 VAL HG13 H 1 1.205 0.008 . 1 . . . . 19 VAL QG1 . 16350 1 181 . 1 1 19 19 VAL HG21 H 1 1.253 0.008 . 1 . . . . 19 VAL QG2 . 16350 1 182 . 1 1 19 19 VAL HG22 H 1 1.253 0.008 . 1 . . . . 19 VAL QG2 . 16350 1 183 . 1 1 19 19 VAL HG23 H 1 1.253 0.008 . 1 . . . . 19 VAL QG2 . 16350 1 184 . 1 1 19 19 VAL CA C 13 65.496 0.200 . 1 . . . . 19 VAL CA . 16350 1 185 . 1 1 19 19 VAL CB C 13 29.639 0.200 . 1 . . . . 19 VAL CB . 16350 1 186 . 1 1 19 19 VAL CG1 C 13 18.851 0.200 . 1 . . . . 19 VAL CG1 . 16350 1 187 . 1 1 19 19 VAL CG2 C 13 21.849 0.200 . 1 . . . . 19 VAL CG2 . 16350 1 188 . 1 1 20 20 TRP H H 1 9.111 0.008 . 1 . . . . 20 TRP H . 16350 1 189 . 1 1 20 20 TRP HA H 1 4.537 0.008 . 1 . . . . 20 TRP HA . 16350 1 190 . 1 1 20 20 TRP HB2 H 1 3.373 0.008 . 1 . . . . 20 TRP HB2 . 16350 1 191 . 1 1 20 20 TRP HB3 H 1 3.307 0.008 . 1 . . . . 20 TRP HB3 . 16350 1 192 . 1 1 20 20 TRP HD1 H 1 7.212 0.008 . 1 . . . . 20 TRP HD1 . 16350 1 193 . 1 1 20 20 TRP HE1 H 1 9.978 0.008 . 1 . . . . 20 TRP HE1 . 16350 1 194 . 1 1 20 20 TRP HE3 H 1 7.188 0.008 . 1 . . . . 20 TRP HE3 . 16350 1 195 . 1 1 20 20 TRP HH2 H 1 6.680 0.008 . 1 . . . . 20 TRP HH2 . 16350 1 196 . 1 1 20 20 TRP HZ2 H 1 7.333 0.008 . 1 . . . . 20 TRP HZ2 . 16350 1 197 . 1 1 20 20 TRP HZ3 H 1 5.990 0.008 . 1 . . . . 20 TRP HZ3 . 16350 1 198 . 1 1 20 20 TRP CA C 13 60.917 0.200 . 1 . . . . 20 TRP CA . 16350 1 199 . 1 1 20 20 TRP CB C 13 29.073 0.200 . 1 . . . . 20 TRP CB . 16350 1 200 . 1 1 20 20 TRP CD1 C 13 127.163 0.200 . 1 . . . . 20 TRP CD1 . 16350 1 201 . 1 1 20 20 TRP CE3 C 13 120.545 0.200 . 1 . . . . 20 TRP CE3 . 16350 1 202 . 1 1 20 20 TRP CH2 C 13 123.222 0.200 . 1 . . . . 20 TRP CH2 . 16350 1 203 . 1 1 20 20 TRP CZ2 C 13 114.224 0.200 . 1 . . . . 20 TRP CZ2 . 16350 1 204 . 1 1 20 20 TRP CZ3 C 13 119.913 0.200 . 1 . . . . 20 TRP CZ3 . 16350 1 205 . 1 1 21 21 TYR H H 1 8.743 0.008 . 1 . . . . 21 TYR H . 16350 1 206 . 1 1 21 21 TYR HA H 1 4.132 0.008 . 1 . . . . 21 TYR HA . 16350 1 207 . 1 1 21 21 TYR HB2 H 1 3.308 0.008 . 1 . . . . 21 TYR HB2 . 16350 1 208 . 1 1 21 21 TYR HB3 H 1 3.084 0.008 . 1 . . . . 21 TYR HB3 . 16350 1 209 . 1 1 21 21 TYR HD1 H 1 7.064 0.008 . 3 . . . . 21 TYR QD . 16350 1 210 . 1 1 21 21 TYR HD2 H 1 7.064 0.008 . 3 . . . . 21 TYR QD . 16350 1 211 . 1 1 21 21 TYR HE1 H 1 6.735 0.008 . 3 . . . . 21 TYR QE . 16350 1 212 . 1 1 21 21 TYR HE2 H 1 6.735 0.008 . 3 . . . . 21 TYR QE . 16350 1 213 . 1 1 21 21 TYR CA C 13 60.755 0.200 . 1 . . . . 21 TYR CA . 16350 1 214 . 1 1 21 21 TYR CB C 13 37.875 0.200 . 1 . . . . 21 TYR CB . 16350 1 215 . 1 1 21 21 TYR CD1 C 13 133.892 0.200 . 1 . . . . 21 TYR CD1 . 16350 1 216 . 1 1 21 21 TYR CE1 C 13 117.533 0.200 . 1 . . . . 21 TYR CE1 . 16350 1 217 . 1 1 22 22 GLU H H 1 8.736 0.008 . 1 . . . . 22 GLU H . 16350 1 218 . 1 1 22 22 GLU HA H 1 3.986 0.008 . 1 . . . . 22 GLU HA . 16350 1 219 . 1 1 22 22 GLU HB2 H 1 1.709 0.008 . 1 . . . . 22 GLU HB2 . 16350 1 220 . 1 1 22 22 GLU HB3 H 1 2.481 0.008 . 1 . . . . 22 GLU HB3 . 16350 1 221 . 1 1 22 22 GLU HG2 H 1 0.788 0.008 . 1 . . . . 22 GLU HG2 . 16350 1 222 . 1 1 22 22 GLU HG3 H 1 1.124 0.008 . 1 . . . . 22 GLU HG3 . 16350 1 223 . 1 1 22 22 GLU CA C 13 58.199 0.200 . 1 . . . . 22 GLU CA . 16350 1 224 . 1 1 22 22 GLU CB C 13 33.656 0.200 . 1 . . . . 22 GLU CB . 16350 1 225 . 1 1 22 22 GLU CG C 13 27.171 0.200 . 1 . . . . 22 GLU CG . 16350 1 226 . 1 1 23 23 CYS H H 1 8.113 0.008 . 1 . . . . 23 CYS H . 16350 1 227 . 1 1 23 23 CYS HB2 H 1 2.766 0.008 . 1 . . . . 23 CYS HB2 . 16350 1 228 . 1 1 23 23 CYS HB3 H 1 3.346 0.008 . 1 . . . . 23 CYS HB3 . 16350 1 229 . 1 1 23 23 CYS CB C 13 34.177 0.200 . 1 . . . . 23 CYS CB . 16350 1 230 . 1 1 24 24 THR H H 1 7.736 0.008 . 1 . . . . 24 THR H . 16350 1 231 . 1 1 24 24 THR HA H 1 4.398 0.008 . 1 . . . . 24 THR HA . 16350 1 232 . 1 1 24 24 THR HB H 1 3.434 0.008 . 1 . . . . 24 THR HB . 16350 1 233 . 1 1 24 24 THR HG1 H 1 3.294 0.008 . 1 . . . . 24 THR HG1 . 16350 1 234 . 1 1 24 24 THR HG21 H 1 -0.019 0.008 . 1 . . . . 24 THR QG2 . 16350 1 235 . 1 1 24 24 THR HG22 H 1 -0.019 0.008 . 1 . . . . 24 THR QG2 . 16350 1 236 . 1 1 24 24 THR HG23 H 1 -0.019 0.008 . 1 . . . . 24 THR QG2 . 16350 1 237 . 1 1 24 24 THR CA C 13 62.210 0.200 . 1 . . . . 24 THR CA . 16350 1 238 . 1 1 24 24 THR CB C 13 70.967 0.200 . 1 . . . . 24 THR CB . 16350 1 239 . 1 1 24 24 THR CG2 C 13 20.622 0.200 . 1 . . . . 24 THR CG2 . 16350 1 240 . 1 1 25 25 GLU H H 1 7.679 0.008 . 1 . . . . 25 GLU H . 16350 1 241 . 1 1 25 25 GLU HA H 1 4.533 0.008 . 1 . . . . 25 GLU HA . 16350 1 242 . 1 1 25 25 GLU HB2 H 1 1.898 0.008 . 1 . . . . 25 GLU HB2 . 16350 1 243 . 1 1 25 25 GLU HB3 H 1 1.809 0.008 . 1 . . . . 25 GLU HB3 . 16350 1 244 . 1 1 25 25 GLU HG2 H 1 2.308 0.008 . 1 . . . . 25 GLU HG2 . 16350 1 245 . 1 1 25 25 GLU HG3 H 1 2.121 0.008 . 1 . . . . 25 GLU HG3 . 16350 1 246 . 1 1 25 25 GLU CA C 13 56.661 0.200 . 1 . . . . 25 GLU CA . 16350 1 247 . 1 1 25 25 GLU CB C 13 32.738 0.200 . 1 . . . . 25 GLU CB . 16350 1 248 . 1 1 25 25 GLU CG C 13 35.978 0.200 . 1 . . . . 25 GLU CG . 16350 1 249 . 1 1 26 26 ASN H H 1 7.239 0.008 . 1 . . . . 26 ASN H . 16350 1 250 . 1 1 26 26 ASN HA H 1 4.433 0.008 . 1 . . . . 26 ASN HA . 16350 1 251 . 1 1 26 26 ASN HB2 H 1 1.993 0.008 . 1 . . . . 26 ASN HB2 . 16350 1 252 . 1 1 26 26 ASN HB3 H 1 3.008 0.008 . 1 . . . . 26 ASN HB3 . 16350 1 253 . 1 1 26 26 ASN HD21 H 1 7.039 0.008 . 1 . . . . 26 ASN HD21 . 16350 1 254 . 1 1 26 26 ASN HD22 H 1 9.578 0.008 . 1 . . . . 26 ASN HD22 . 16350 1 255 . 1 1 26 26 ASN CA C 13 52.351 0.200 . 1 . . . . 26 ASN CA . 16350 1 256 . 1 1 26 26 ASN CB C 13 37.246 0.200 . 1 . . . . 26 ASN CB . 16350 1 257 . 1 1 27 27 THR H H 1 8.927 0.008 . 1 . . . . 27 THR H . 16350 1 258 . 1 1 27 27 THR HA H 1 4.103 0.008 . 1 . . . . 27 THR HA . 16350 1 259 . 1 1 27 27 THR HB H 1 4.320 0.008 . 1 . . . . 27 THR HB . 16350 1 260 . 1 1 27 27 THR HG21 H 1 1.383 0.008 . 1 . . . . 27 THR QG2 . 16350 1 261 . 1 1 27 27 THR HG22 H 1 1.383 0.008 . 1 . . . . 27 THR QG2 . 16350 1 262 . 1 1 27 27 THR HG23 H 1 1.383 0.008 . 1 . . . . 27 THR QG2 . 16350 1 263 . 1 1 27 27 THR CA C 13 65.146 0.200 . 1 . . . . 27 THR CA . 16350 1 264 . 1 1 27 27 THR CB C 13 68.342 0.200 . 1 . . . . 27 THR CB . 16350 1 265 . 1 1 27 27 THR CG2 C 13 22.109 0.200 . 1 . . . . 27 THR CG2 . 16350 1 266 . 1 1 28 28 ALA H H 1 7.585 0.008 . 1 . . . . 28 ALA H . 16350 1 267 . 1 1 28 28 ALA HA H 1 4.158 0.008 . 1 . . . . 28 ALA HA . 16350 1 268 . 1 1 28 28 ALA HB1 H 1 1.340 0.008 . 1 . . . . 28 ALA QB . 16350 1 269 . 1 1 28 28 ALA HB2 H 1 1.340 0.008 . 1 . . . . 28 ALA QB . 16350 1 270 . 1 1 28 28 ALA HB3 H 1 1.340 0.008 . 1 . . . . 28 ALA QB . 16350 1 271 . 1 1 28 28 ALA CA C 13 54.291 0.200 . 1 . . . . 28 ALA CA . 16350 1 272 . 1 1 28 28 ALA CB C 13 18.716 0.200 . 1 . . . . 28 ALA CB . 16350 1 273 . 1 1 29 29 ASN H H 1 6.959 0.008 . 1 . . . . 29 ASN H . 16350 1 274 . 1 1 29 29 ASN HA H 1 5.164 0.008 . 1 . . . . 29 ASN HA . 16350 1 275 . 1 1 29 29 ASN HB2 H 1 2.742 0.008 . 1 . . . . 29 ASN HB2 . 16350 1 276 . 1 1 29 29 ASN HB3 H 1 2.704 0.008 . 1 . . . . 29 ASN HB3 . 16350 1 277 . 1 1 29 29 ASN HD21 H 1 7.125 0.008 . 1 . . . . 29 ASN HD21 . 16350 1 278 . 1 1 29 29 ASN HD22 H 1 7.932 0.008 . 1 . . . . 29 ASN HD22 . 16350 1 279 . 1 1 29 29 ASN CA C 13 52.898 0.200 . 1 . . . . 29 ASN CA . 16350 1 280 . 1 1 29 29 ASN CB C 13 42.711 0.200 . 1 . . . . 29 ASN CB . 16350 1 281 . 1 1 30 30 CYS H H 1 8.738 0.008 . 1 . . . . 30 CYS H . 16350 1 282 . 1 1 30 30 CYS HA H 1 4.475 0.008 . 1 . . . . 30 CYS HA . 16350 1 283 . 1 1 30 30 CYS HB2 H 1 3.485 0.008 . 1 . . . . 30 CYS HB2 . 16350 1 284 . 1 1 30 30 CYS HB3 H 1 2.759 0.008 . 1 . . . . 30 CYS HB3 . 16350 1 285 . 1 1 30 30 CYS CA C 13 58.681 0.200 . 1 . . . . 30 CYS CA . 16350 1 286 . 1 1 30 30 CYS CB C 13 51.426 0.200 . 1 . . . . 30 CYS CB . 16350 1 287 . 1 1 31 31 GLY H H 1 8.123 0.008 . 1 . . . . 31 GLY H . 16350 1 288 . 1 1 31 31 GLY HA2 H 1 5.112 0.008 . 1 . . . . 31 GLY HA2 . 16350 1 289 . 1 1 31 31 GLY HA3 H 1 3.515 0.008 . 1 . . . . 31 GLY HA3 . 16350 1 290 . 1 1 31 31 GLY CA C 13 44.039 0.200 . 1 . . . . 31 GLY CA . 16350 1 291 . 1 1 32 32 THR H H 1 7.837 0.008 . 1 . . . . 32 THR H . 16350 1 292 . 1 1 32 32 THR HA H 1 3.424 0.008 . 1 . . . . 32 THR HA . 16350 1 293 . 1 1 32 32 THR HB H 1 3.954 0.008 . 1 . . . . 32 THR HB . 16350 1 294 . 1 1 32 32 THR HG21 H 1 1.255 0.008 . 1 . . . . 32 THR QG2 . 16350 1 295 . 1 1 32 32 THR HG22 H 1 1.255 0.008 . 1 . . . . 32 THR QG2 . 16350 1 296 . 1 1 32 32 THR HG23 H 1 1.255 0.008 . 1 . . . . 32 THR QG2 . 16350 1 297 . 1 1 32 32 THR CA C 13 66.589 0.200 . 1 . . . . 32 THR CA . 16350 1 298 . 1 1 32 32 THR CB C 13 69.400 0.200 . 1 . . . . 32 THR CB . 16350 1 299 . 1 1 32 32 THR CG2 C 13 24.966 0.200 . 1 . . . . 32 THR CG2 . 16350 1 300 . 1 1 33 33 ALA H H 1 8.993 0.008 . 1 . . . . 33 ALA H . 16350 1 301 . 1 1 33 33 ALA HA H 1 4.118 0.008 . 1 . . . . 33 ALA HA . 16350 1 302 . 1 1 33 33 ALA HB1 H 1 1.400 0.008 . 1 . . . . 33 ALA QB . 16350 1 303 . 1 1 33 33 ALA HB2 H 1 1.400 0.008 . 1 . . . . 33 ALA QB . 16350 1 304 . 1 1 33 33 ALA HB3 H 1 1.400 0.008 . 1 . . . . 33 ALA QB . 16350 1 305 . 1 1 33 33 ALA CA C 13 55.260 0.200 . 1 . . . . 33 ALA CA . 16350 1 306 . 1 1 33 33 ALA CB C 13 17.049 0.200 . 1 . . . . 33 ALA CB . 16350 1 307 . 1 1 34 34 CYS H H 1 8.485 0.008 . 1 . . . . 34 CYS H . 16350 1 308 . 1 1 34 34 CYS HA H 1 4.258 0.008 . 1 . . . . 34 CYS HA . 16350 1 309 . 1 1 34 34 CYS HB2 H 1 3.235 0.008 . 1 . . . . 34 CYS HB2 . 16350 1 310 . 1 1 34 34 CYS HB3 H 1 3.129 0.008 . 1 . . . . 34 CYS HB3 . 16350 1 311 . 1 1 34 34 CYS CA C 13 60.594 0.200 . 1 . . . . 34 CYS CA . 16350 1 312 . 1 1 34 34 CYS CB C 13 34.128 0.200 . 1 . . . . 34 CYS CB . 16350 1 313 . 1 1 35 35 CYS H H 1 8.386 0.008 . 1 . . . . 35 CYS H . 16350 1 314 . 1 1 35 35 CYS HA H 1 4.604 0.008 . 1 . . . . 35 CYS HA . 16350 1 315 . 1 1 35 35 CYS HB2 H 1 2.957 0.008 . 1 . . . . 35 CYS QB . 16350 1 316 . 1 1 35 35 CYS HB3 H 1 2.957 0.008 . 1 . . . . 35 CYS QB . 16350 1 317 . 1 1 35 35 CYS CB C 13 35.832 0.200 . 1 . . . . 35 CYS CB . 16350 1 318 . 1 1 36 36 ASP H H 1 9.236 0.008 . 1 . . . . 36 ASP H . 16350 1 319 . 1 1 36 36 ASP HA H 1 4.476 0.008 . 1 . . . . 36 ASP HA . 16350 1 320 . 1 1 36 36 ASP HB2 H 1 2.852 0.008 . 1 . . . . 36 ASP HB2 . 16350 1 321 . 1 1 36 36 ASP HB3 H 1 2.770 0.008 . 1 . . . . 36 ASP HB3 . 16350 1 322 . 1 1 36 36 ASP CA C 13 56.230 0.200 . 1 . . . . 36 ASP CA . 16350 1 323 . 1 1 36 36 ASP CB C 13 38.654 0.200 . 1 . . . . 36 ASP CB . 16350 1 324 . 1 1 37 37 SER H H 1 8.061 0.008 . 1 . . . . 37 SER H . 16350 1 325 . 1 1 37 37 SER HA H 1 4.505 0.008 . 1 . . . . 37 SER HA . 16350 1 326 . 1 1 37 37 SER HB2 H 1 4.239 0.008 . 1 . . . . 37 SER QB . 16350 1 327 . 1 1 37 37 SER HB3 H 1 4.239 0.008 . 1 . . . . 37 SER QB . 16350 1 328 . 1 1 37 37 SER CA C 13 60.459 0.200 . 1 . . . . 37 SER CA . 16350 1 329 . 1 1 37 37 SER CB C 13 63.927 0.200 . 1 . . . . 37 SER CB . 16350 1 330 . 1 1 38 38 CYS H H 1 7.878 0.008 . 1 . . . . 38 CYS H . 16350 1 331 . 1 1 38 38 CYS HA H 1 4.501 0.008 . 1 . . . . 38 CYS HA . 16350 1 332 . 1 1 38 38 CYS HB2 H 1 3.347 0.008 . 1 . . . . 38 CYS HB2 . 16350 1 333 . 1 1 38 38 CYS HB3 H 1 2.932 0.008 . 1 . . . . 38 CYS HB3 . 16350 1 334 . 1 1 38 38 CYS CA C 13 60.136 0.200 . 1 . . . . 38 CYS CA . 16350 1 335 . 1 1 38 38 CYS CB C 13 49.830 0.200 . 1 . . . . 38 CYS CB . 16350 1 336 . 1 1 39 39 PHE H H 1 8.207 0.008 . 1 . . . . 39 PHE H . 16350 1 337 . 1 1 39 39 PHE HA H 1 5.628 0.008 . 1 . . . . 39 PHE HA . 16350 1 338 . 1 1 39 39 PHE HB2 H 1 2.995 0.008 . 1 . . . . 39 PHE HB2 . 16350 1 339 . 1 1 39 39 PHE HB3 H 1 2.724 0.008 . 1 . . . . 39 PHE HB3 . 16350 1 340 . 1 1 39 39 PHE HD1 H 1 7.445 0.008 . 3 . . . . 39 PHE QD . 16350 1 341 . 1 1 39 39 PHE HD2 H 1 7.445 0.008 . 3 . . . . 39 PHE QD . 16350 1 342 . 1 1 39 39 PHE HE1 H 1 7.071 0.008 . 3 . . . . 39 PHE QE . 16350 1 343 . 1 1 39 39 PHE HE2 H 1 7.071 0.008 . 3 . . . . 39 PHE QE . 16350 1 344 . 1 1 39 39 PHE HZ H 1 7.352 0.008 . 1 . . . . 39 PHE HZ . 16350 1 345 . 1 1 39 39 PHE CA C 13 56.354 0.200 . 1 . . . . 39 PHE CA . 16350 1 346 . 1 1 39 39 PHE CB C 13 43.758 0.200 . 1 . . . . 39 PHE CB . 16350 1 347 . 1 1 39 39 PHE CD1 C 13 132.926 0.200 . 1 . . . . 39 PHE CD1 . 16350 1 348 . 1 1 39 39 PHE CE1 C 13 129.877 0.200 . 1 . . . . 39 PHE CE1 . 16350 1 349 . 1 1 39 39 PHE CZ C 13 129.654 0.200 . 1 . . . . 39 PHE CZ . 16350 1 350 . 1 1 40 40 GLU H H 1 8.500 0.008 . 1 . . . . 40 GLU H . 16350 1 351 . 1 1 40 40 GLU HA H 1 5.081 0.008 . 1 . . . . 40 GLU HA . 16350 1 352 . 1 1 40 40 GLU HB2 H 1 2.253 0.008 . 1 . . . . 40 GLU HB2 . 16350 1 353 . 1 1 40 40 GLU HB3 H 1 1.994 0.008 . 1 . . . . 40 GLU HB3 . 16350 1 354 . 1 1 40 40 GLU HG2 H 1 2.510 0.008 . 1 . . . . 40 GLU QG . 16350 1 355 . 1 1 40 40 GLU HG3 H 1 2.510 0.008 . 1 . . . . 40 GLU QG . 16350 1 356 . 1 1 40 40 GLU CA C 13 52.307 0.200 . 1 . . . . 40 GLU CA . 16350 1 357 . 1 1 40 40 GLU CB C 13 33.029 0.200 . 1 . . . . 40 GLU CB . 16350 1 358 . 1 1 40 40 GLU CG C 13 33.126 0.200 . 1 . . . . 40 GLU CG . 16350 1 359 . 1 1 41 41 LEU H H 1 9.023 0.008 . 1 . . . . 41 LEU H . 16350 1 360 . 1 1 41 41 LEU HA H 1 3.939 0.008 . 1 . . . . 41 LEU HA . 16350 1 361 . 1 1 41 41 LEU HB2 H 1 2.102 0.008 . 1 . . . . 41 LEU HB2 . 16350 1 362 . 1 1 41 41 LEU HB3 H 1 1.630 0.008 . 1 . . . . 41 LEU HB3 . 16350 1 363 . 1 1 41 41 LEU HD11 H 1 0.954 0.008 . 1 . . . . 41 LEU QD1 . 16350 1 364 . 1 1 41 41 LEU HD12 H 1 0.954 0.008 . 1 . . . . 41 LEU QD1 . 16350 1 365 . 1 1 41 41 LEU HD13 H 1 0.954 0.008 . 1 . . . . 41 LEU QD1 . 16350 1 366 . 1 1 41 41 LEU HD21 H 1 1.020 0.008 . 1 . . . . 41 LEU QD2 . 16350 1 367 . 1 1 41 41 LEU HD22 H 1 1.020 0.008 . 1 . . . . 41 LEU QD2 . 16350 1 368 . 1 1 41 41 LEU HD23 H 1 1.020 0.008 . 1 . . . . 41 LEU QD2 . 16350 1 369 . 1 1 41 41 LEU HG H 1 1.588 0.008 . 1 . . . . 41 LEU HG . 16350 1 370 . 1 1 41 41 LEU CA C 13 55.637 0.200 . 1 . . . . 41 LEU CA . 16350 1 371 . 1 1 41 41 LEU CB C 13 39.759 0.200 . 1 . . . . 41 LEU CB . 16350 1 372 . 1 1 41 41 LEU CD1 C 13 21.844 0.200 . 1 . . . . 41 LEU CD1 . 16350 1 373 . 1 1 41 41 LEU CD2 C 13 25.585 0.200 . 1 . . . . 41 LEU CD2 . 16350 1 374 . 1 1 41 41 LEU CG C 13 27.062 0.200 . 1 . . . . 41 LEU CG . 16350 1 375 . 1 1 42 42 THR H H 1 7.722 0.008 . 1 . . . . 42 THR H . 16350 1 376 . 1 1 42 42 THR HA H 1 3.875 0.008 . 1 . . . . 42 THR HA . 16350 1 377 . 1 1 42 42 THR HB H 1 3.980 0.008 . 1 . . . . 42 THR HB . 16350 1 378 . 1 1 42 42 THR HG21 H 1 0.777 0.008 . 1 . . . . 42 THR QG2 . 16350 1 379 . 1 1 42 42 THR HG22 H 1 0.777 0.008 . 1 . . . . 42 THR QG2 . 16350 1 380 . 1 1 42 42 THR HG23 H 1 0.777 0.008 . 1 . . . . 42 THR QG2 . 16350 1 381 . 1 1 42 42 THR CA C 13 66.466 0.200 . 1 . . . . 42 THR CA . 16350 1 382 . 1 1 42 42 THR CB C 13 67.893 0.200 . 1 . . . . 42 THR CB . 16350 1 383 . 1 1 42 42 THR CG2 C 13 21.356 0.200 . 1 . . . . 42 THR CG2 . 16350 1 384 . 1 1 43 43 GLY H H 1 9.763 0.008 . 1 . . . . 43 GLY H . 16350 1 385 . 1 1 43 43 GLY HA2 H 1 4.098 0.008 . 1 . . . . 43 GLY HA2 . 16350 1 386 . 1 1 43 43 GLY HA3 H 1 3.784 0.008 . 1 . . . . 43 GLY HA3 . 16350 1 387 . 1 1 43 43 GLY CA C 13 47.897 0.200 . 1 . . . . 43 GLY CA . 16350 1 388 . 1 1 44 44 ASN H H 1 7.350 0.008 . 1 . . . . 44 ASN H . 16350 1 389 . 1 1 44 44 ASN HA H 1 3.985 0.008 . 1 . . . . 44 ASN HA . 16350 1 390 . 1 1 44 44 ASN HB2 H 1 2.860 0.008 . 1 . . . . 44 ASN HB2 . 16350 1 391 . 1 1 44 44 ASN HB3 H 1 2.472 0.008 . 1 . . . . 44 ASN HB3 . 16350 1 392 . 1 1 44 44 ASN HD21 H 1 6.723 0.008 . 1 . . . . 44 ASN HD21 . 16350 1 393 . 1 1 44 44 ASN HD22 H 1 7.891 0.008 . 1 . . . . 44 ASN HD22 . 16350 1 394 . 1 1 44 44 ASN CA C 13 58.339 0.200 . 1 . . . . 44 ASN CA . 16350 1 395 . 1 1 44 44 ASN CB C 13 39.157 0.200 . 1 . . . . 44 ASN CB . 16350 1 396 . 1 1 45 45 THR H H 1 7.869 0.008 . 1 . . . . 45 THR H . 16350 1 397 . 1 1 45 45 THR HA H 1 3.830 0.008 . 1 . . . . 45 THR HA . 16350 1 398 . 1 1 45 45 THR HB H 1 4.340 0.008 . 1 . . . . 45 THR HB . 16350 1 399 . 1 1 45 45 THR HG21 H 1 1.252 0.008 . 1 . . . . 45 THR QG2 . 16350 1 400 . 1 1 45 45 THR HG22 H 1 1.252 0.008 . 1 . . . . 45 THR QG2 . 16350 1 401 . 1 1 45 45 THR HG23 H 1 1.252 0.008 . 1 . . . . 45 THR QG2 . 16350 1 402 . 1 1 45 45 THR CA C 13 66.385 0.200 . 1 . . . . 45 THR CA . 16350 1 403 . 1 1 45 45 THR CB C 13 68.356 0.200 . 1 . . . . 45 THR CB . 16350 1 404 . 1 1 45 45 THR CG2 C 13 21.949 0.200 . 1 . . . . 45 THR CG2 . 16350 1 405 . 1 1 46 46 MET H H 1 8.726 0.008 . 1 . . . . 46 MET H . 16350 1 406 . 1 1 46 46 MET HA H 1 4.056 0.008 . 1 . . . . 46 MET HA . 16350 1 407 . 1 1 46 46 MET HB2 H 1 2.072 0.008 . 1 . . . . 46 MET HB2 . 16350 1 408 . 1 1 46 46 MET HB3 H 1 2.403 0.008 . 1 . . . . 46 MET HB3 . 16350 1 409 . 1 1 46 46 MET HE1 H 1 2.068 0.008 . 1 . . . . 46 MET HE . 16350 1 410 . 1 1 46 46 MET HE2 H 1 2.068 0.008 . 1 . . . . 46 MET HE . 16350 1 411 . 1 1 46 46 MET HE3 H 1 2.068 0.008 . 1 . . . . 46 MET HE . 16350 1 412 . 1 1 46 46 MET HG2 H 1 2.790 0.008 . 1 . . . . 46 MET HG2 . 16350 1 413 . 1 1 46 46 MET HG3 H 1 2.586 0.008 . 1 . . . . 46 MET HG3 . 16350 1 414 . 1 1 46 46 MET CA C 13 59.328 0.200 . 1 . . . . 46 MET CA . 16350 1 415 . 1 1 46 46 MET CB C 13 32.789 0.200 . 1 . . . . 46 MET CB . 16350 1 416 . 1 1 46 46 MET CE C 13 16.303 0.200 . 1 . . . . 46 MET CE . 16350 1 417 . 1 1 46 46 MET CG C 13 32.122 0.200 . 1 . . . . 46 MET CG . 16350 1 418 . 1 1 47 47 CYS H H 1 8.334 0.008 . 1 . . . . 47 CYS H . 16350 1 419 . 1 1 47 47 CYS HA H 1 3.761 0.008 . 1 . . . . 47 CYS HA . 16350 1 420 . 1 1 47 47 CYS HB2 H 1 3.352 0.008 . 1 . . . . 47 CYS HB2 . 16350 1 421 . 1 1 47 47 CYS HB3 H 1 2.372 0.008 . 1 . . . . 47 CYS HB3 . 16350 1 422 . 1 1 47 47 CYS CA C 13 59.759 0.200 . 1 . . . . 47 CYS CA . 16350 1 423 . 1 1 47 47 CYS CB C 13 34.183 0.200 . 1 . . . . 47 CYS CB . 16350 1 424 . 1 1 48 48 LEU H H 1 8.249 0.008 . 1 . . . . 48 LEU H . 16350 1 425 . 1 1 48 48 LEU HA H 1 3.745 0.008 . 1 . . . . 48 LEU HA . 16350 1 426 . 1 1 48 48 LEU HB2 H 1 1.895 0.008 . 1 . . . . 48 LEU HB2 . 16350 1 427 . 1 1 48 48 LEU HB3 H 1 1.322 0.008 . 1 . . . . 48 LEU HB3 . 16350 1 428 . 1 1 48 48 LEU HD11 H 1 0.878 0.008 . 1 . . . . 48 LEU QD1 . 16350 1 429 . 1 1 48 48 LEU HD12 H 1 0.878 0.008 . 1 . . . . 48 LEU QD1 . 16350 1 430 . 1 1 48 48 LEU HD13 H 1 0.878 0.008 . 1 . . . . 48 LEU QD1 . 16350 1 431 . 1 1 48 48 LEU HD21 H 1 0.934 0.008 . 1 . . . . 48 LEU QD2 . 16350 1 432 . 1 1 48 48 LEU HD22 H 1 0.934 0.008 . 1 . . . . 48 LEU QD2 . 16350 1 433 . 1 1 48 48 LEU HD23 H 1 0.934 0.008 . 1 . . . . 48 LEU QD2 . 16350 1 434 . 1 1 48 48 LEU HG H 1 1.790 0.008 . 1 . . . . 48 LEU HG . 16350 1 435 . 1 1 48 48 LEU CA C 13 57.685 0.200 . 1 . . . . 48 LEU CA . 16350 1 436 . 1 1 48 48 LEU CB C 13 41.692 0.200 . 1 . . . . 48 LEU CB . 16350 1 437 . 1 1 48 48 LEU CD1 C 13 24.351 0.200 . 1 . . . . 48 LEU CD1 . 16350 1 438 . 1 1 48 48 LEU CD2 C 13 25.871 0.200 . 1 . . . . 48 LEU CD2 . 16350 1 439 . 1 1 48 48 LEU CG C 13 26.549 0.200 . 1 . . . . 48 LEU CG . 16350 1 440 . 1 1 49 49 LEU H H 1 7.935 0.008 . 1 . . . . 49 LEU H . 16350 1 441 . 1 1 49 49 LEU HA H 1 4.022 0.008 . 1 . . . . 49 LEU HA . 16350 1 442 . 1 1 49 49 LEU HB2 H 1 1.603 0.008 . 1 . . . . 49 LEU HB2 . 16350 1 443 . 1 1 49 49 LEU HB3 H 1 1.818 0.008 . 1 . . . . 49 LEU HB3 . 16350 1 444 . 1 1 49 49 LEU HD11 H 1 0.884 0.008 . 1 . . . . 49 LEU QQD . 16350 1 445 . 1 1 49 49 LEU HD12 H 1 0.884 0.008 . 1 . . . . 49 LEU QQD . 16350 1 446 . 1 1 49 49 LEU HD13 H 1 0.884 0.008 . 1 . . . . 49 LEU QQD . 16350 1 447 . 1 1 49 49 LEU HD21 H 1 0.884 0.008 . 1 . . . . 49 LEU QQD . 16350 1 448 . 1 1 49 49 LEU HD22 H 1 0.884 0.008 . 1 . . . . 49 LEU QQD . 16350 1 449 . 1 1 49 49 LEU HD23 H 1 0.884 0.008 . 1 . . . . 49 LEU QQD . 16350 1 450 . 1 1 49 49 LEU HG H 1 1.772 0.008 . 1 . . . . 49 LEU HG . 16350 1 451 . 1 1 49 49 LEU CA C 13 57.361 0.200 . 1 . . . . 49 LEU CA . 16350 1 452 . 1 1 49 49 LEU CB C 13 41.941 0.200 . 1 . . . . 49 LEU CB . 16350 1 453 . 1 1 49 49 LEU CD1 C 13 23.200 0.200 . 1 . . . . 49 LEU CD1 . 16350 1 454 . 1 1 49 49 LEU CD2 C 13 24.824 0.200 . 1 . . . . 49 LEU CD2 . 16350 1 455 . 1 1 49 49 LEU CG C 13 26.549 0.200 . 1 . . . . 49 LEU CG . 16350 1 456 . 1 1 50 50 GLN H H 1 7.929 0.008 . 1 . . . . 50 GLN H . 16350 1 457 . 1 1 50 50 GLN HA H 1 4.106 0.008 . 1 . . . . 50 GLN HA . 16350 1 458 . 1 1 50 50 GLN HB2 H 1 1.763 0.008 . 1 . . . . 50 GLN HB2 . 16350 1 459 . 1 1 50 50 GLN HB3 H 1 2.326 0.008 . 1 . . . . 50 GLN HB3 . 16350 1 460 . 1 1 50 50 GLN HE21 H 1 7.746 0.008 . 1 . . . . 50 GLN HE21 . 16350 1 461 . 1 1 50 50 GLN HE22 H 1 7.026 0.008 . 1 . . . . 50 GLN HE22 . 16350 1 462 . 1 1 50 50 GLN HG2 H 1 2.410 0.008 . 1 . . . . 50 GLN HG2 . 16350 1 463 . 1 1 50 50 GLN HG3 H 1 2.233 0.008 . 1 . . . . 50 GLN HG3 . 16350 1 464 . 1 1 50 50 GLN CA C 13 57.641 0.200 . 1 . . . . 50 GLN CA . 16350 1 465 . 1 1 50 50 GLN CB C 13 28.111 0.200 . 1 . . . . 50 GLN CB . 16350 1 466 . 1 1 50 50 GLN CG C 13 32.645 0.200 . 1 . . . . 50 GLN CG . 16350 1 467 . 1 1 51 51 ALA H H 1 8.988 0.008 . 1 . . . . 51 ALA H . 16350 1 468 . 1 1 51 51 ALA HA H 1 4.280 0.008 . 1 . . . . 51 ALA HA . 16350 1 469 . 1 1 51 51 ALA HB1 H 1 1.333 0.008 . 1 . . . . 51 ALA QB . 16350 1 470 . 1 1 51 51 ALA HB2 H 1 1.333 0.008 . 1 . . . . 51 ALA QB . 16350 1 471 . 1 1 51 51 ALA HB3 H 1 1.333 0.008 . 1 . . . . 51 ALA QB . 16350 1 472 . 1 1 51 51 ALA CA C 13 54.129 0.200 . 1 . . . . 51 ALA CA . 16350 1 473 . 1 1 51 51 ALA CB C 13 17.975 0.200 . 1 . . . . 51 ALA CB . 16350 1 474 . 1 1 52 52 GLY H H 1 7.679 0.008 . 1 . . . . 52 GLY H . 16350 1 475 . 1 1 52 52 GLY HA2 H 1 4.133 0.008 . 1 . . . . 52 GLY HA2 . 16350 1 476 . 1 1 52 52 GLY HA3 H 1 3.590 0.008 . 1 . . . . 52 GLY HA3 . 16350 1 477 . 1 1 52 52 GLY CA C 13 44.398 0.200 . 1 . . . . 52 GLY CA . 16350 1 478 . 1 1 53 53 ALA H H 1 7.083 0.008 . 1 . . . . 53 ALA H . 16350 1 479 . 1 1 53 53 ALA HA H 1 4.173 0.008 . 1 . . . . 53 ALA HA . 16350 1 480 . 1 1 53 53 ALA HB1 H 1 1.460 0.008 . 1 . . . . 53 ALA QB . 16350 1 481 . 1 1 53 53 ALA HB2 H 1 1.460 0.008 . 1 . . . . 53 ALA QB . 16350 1 482 . 1 1 53 53 ALA HB3 H 1 1.460 0.008 . 1 . . . . 53 ALA QB . 16350 1 483 . 1 1 53 53 ALA CA C 13 52.189 0.200 . 1 . . . . 53 ALA CA . 16350 1 484 . 1 1 53 53 ALA CB C 13 18.679 0.200 . 1 . . . . 53 ALA CB . 16350 1 485 . 1 1 54 54 ALA H H 1 8.296 0.008 . 1 . . . . 54 ALA H . 16350 1 486 . 1 1 54 54 ALA HA H 1 4.174 0.008 . 1 . . . . 54 ALA HA . 16350 1 487 . 1 1 54 54 ALA HB1 H 1 1.423 0.008 . 1 . . . . 54 ALA QB . 16350 1 488 . 1 1 54 54 ALA HB2 H 1 1.423 0.008 . 1 . . . . 54 ALA QB . 16350 1 489 . 1 1 54 54 ALA HB3 H 1 1.423 0.008 . 1 . . . . 54 ALA QB . 16350 1 490 . 1 1 54 54 ALA CA C 13 53.536 0.200 . 1 . . . . 54 ALA CA . 16350 1 491 . 1 1 54 54 ALA CB C 13 17.887 0.200 . 1 . . . . 54 ALA CB . 16350 1 492 . 1 1 55 55 GLY H H 1 8.853 0.008 . 1 . . . . 55 GLY H . 16350 1 493 . 1 1 55 55 GLY HA2 H 1 3.807 0.008 . 1 . . . . 55 GLY HA2 . 16350 1 494 . 1 1 55 55 GLY HA3 H 1 4.128 0.008 . 1 . . . . 55 GLY HA3 . 16350 1 495 . 1 1 55 55 GLY CA C 13 45.093 0.200 . 1 . . . . 55 GLY CA . 16350 1 496 . 1 1 56 56 SER H H 1 8.222 0.008 . 1 . . . . 56 SER H . 16350 1 497 . 1 1 56 56 SER HA H 1 4.153 0.008 . 1 . . . . 56 SER HA . 16350 1 498 . 1 1 56 56 SER HB2 H 1 4.003 0.008 . 1 . . . . 56 SER HB2 . 16350 1 499 . 1 1 56 56 SER HB3 H 1 4.112 0.008 . 1 . . . . 56 SER HB3 . 16350 1 500 . 1 1 56 56 SER CA C 13 59.489 0.200 . 1 . . . . 56 SER CA . 16350 1 501 . 1 1 56 56 SER CB C 13 63.234 0.200 . 1 . . . . 56 SER CB . 16350 1 502 . 1 1 57 57 GLY H H 1 8.351 0.008 . 1 . . . . 57 GLY H . 16350 1 503 . 1 1 57 57 GLY HA2 H 1 4.006 0.008 . 1 . . . . 57 GLY HA2 . 16350 1 504 . 1 1 57 57 GLY HA3 H 1 3.792 0.008 . 1 . . . . 57 GLY HA3 . 16350 1 505 . 1 1 57 57 GLY CA C 13 45.452 0.200 . 1 . . . . 57 GLY CA . 16350 1 506 . 1 1 58 58 CYS H H 1 7.928 0.008 . 1 . . . . 58 CYS H . 16350 1 507 . 1 1 58 58 CYS HA H 1 4.455 0.008 . 1 . . . . 58 CYS HA . 16350 1 508 . 1 1 58 58 CYS HB2 H 1 2.675 0.008 . 1 . . . . 58 CYS HB2 . 16350 1 509 . 1 1 58 58 CYS HB3 H 1 2.357 0.008 . 1 . . . . 58 CYS HB3 . 16350 1 510 . 1 1 58 58 CYS CA C 13 53.456 0.200 . 1 . . . . 58 CYS CA . 16350 1 511 . 1 1 58 58 CYS CB C 13 40.151 0.200 . 1 . . . . 58 CYS CB . 16350 1 512 . 1 1 59 59 ASP H H 1 7.976 0.008 . 1 . . . . 59 ASP H . 16350 1 513 . 1 1 59 59 ASP HA H 1 4.697 0.008 . 1 . . . . 59 ASP HA . 16350 1 514 . 1 1 59 59 ASP HB2 H 1 2.971 0.008 . 1 . . . . 59 ASP HB2 . 16350 1 515 . 1 1 59 59 ASP HB3 H 1 2.765 0.008 . 1 . . . . 59 ASP HB3 . 16350 1 516 . 1 1 59 59 ASP CB C 13 39.400 0.200 . 1 . . . . 59 ASP CB . 16350 1 517 . 1 1 60 60 MET H H 1 8.347 0.008 . 1 . . . . 60 MET H . 16350 1 518 . 1 1 60 60 MET HA H 1 5.181 0.008 . 1 . . . . 60 MET HA . 16350 1 519 . 1 1 60 60 MET HB2 H 1 2.080 0.008 . 1 . . . . 60 MET HB2 . 16350 1 520 . 1 1 60 60 MET HB3 H 1 1.968 0.008 . 1 . . . . 60 MET HB3 . 16350 1 521 . 1 1 60 60 MET HE1 H 1 1.925 0.008 . 1 . . . . 60 MET HE . 16350 1 522 . 1 1 60 60 MET HE2 H 1 1.925 0.008 . 1 . . . . 60 MET HE . 16350 1 523 . 1 1 60 60 MET HE3 H 1 1.925 0.008 . 1 . . . . 60 MET HE . 16350 1 524 . 1 1 60 60 MET HG2 H 1 2.265 0.008 . 1 . . . . 60 MET HG2 . 16350 1 525 . 1 1 60 60 MET HG3 H 1 2.716 0.008 . 1 . . . . 60 MET HG3 . 16350 1 526 . 1 1 60 60 MET CA C 13 52.104 0.200 . 1 . . . . 60 MET CA . 16350 1 527 . 1 1 60 60 MET CB C 13 28.556 0.200 . 1 . . . . 60 MET CB . 16350 1 528 . 1 1 60 60 MET CE C 13 14.781 0.200 . 1 . . . . 60 MET CE . 16350 1 529 . 1 1 60 60 MET CG C 13 30.977 0.200 . 1 . . . . 60 MET CG . 16350 1 530 . 1 1 61 61 GLU H H 1 8.233 0.008 . 1 . . . . 61 GLU H . 16350 1 531 . 1 1 61 61 GLU HA H 1 4.112 0.008 . 1 . . . . 61 GLU HA . 16350 1 532 . 1 1 61 61 GLU HB2 H 1 2.140 0.008 . 1 . . . . 61 GLU HB2 . 16350 1 533 . 1 1 61 61 GLU HB3 H 1 1.859 0.008 . 1 . . . . 61 GLU HB3 . 16350 1 534 . 1 1 61 61 GLU HG2 H 1 2.265 0.008 . 1 . . . . 61 GLU QG . 16350 1 535 . 1 1 61 61 GLU HG3 H 1 2.265 0.008 . 1 . . . . 61 GLU QG . 16350 1 536 . 1 1 61 61 GLU CA C 13 57.685 0.200 . 1 . . . . 61 GLU CA . 16350 1 537 . 1 1 61 61 GLU CB C 13 30.646 0.200 . 1 . . . . 61 GLU CB . 16350 1 538 . 1 1 61 61 GLU CG C 13 35.695 0.200 . 1 . . . . 61 GLU CG . 16350 1 stop_ save_