data_11037 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11037 _Entry.Title ; 1H, 13C, and 15N chemical shift assignments for Thermus thermophilus HB8 TTHA1718 protein in living E. coli cells ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-03-20 _Entry.Accession_date 2008-03-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.120 _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 Daisuke Sakakibara . . . 11037 2 Atsuko Sasaki . . . 11037 3 Teppei Ikeya . . . 11037 4 Junpei Hamatsu . . . 11037 5 Hiroko Koyama . . . 11037 6 Masaki Mishima . . . 11037 7 Tsutomu Mikawa . . . 11037 8 Markus Waelchli . . . 11037 9 Brian Smith . O. . 11037 10 Masahiro Shirakawa . . . 11037 11 Peter Guentert . . . 11037 12 Yutaka Ito . . . 11037 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . ; Institute of Biophysical Chemistry and Center for Biomolecular Magnetic Resonance, J. W. Goethe-University Frankfurt ; . 11037 . . 'Department of Molecular Engineering, Kyoto University' . 11037 . . 'Institute Biomedical and Life Sciences, University of Glasgow' . 11037 . . 'Bruker BioSpin' . 11037 . . 'Research Group for Bio-supramolecular Structure-Function, RIKEN' . 11037 . . 'CREST/Japan Science and Technology Agency' . 11037 1 . 'Department of Chemistry, Tokyo Metropolitan University' . 11037 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11037 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 207 11037 '15N chemical shifts' 62 11037 '1H chemical shifts' 356 11037 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 . . 2009-03-13 2008-03-20 update BMRB 'complete entry citation' 11037 1 . . 2009-02-27 2008-03-20 original author 'original release' 11037 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11035 'Entry containing chemical shift data for the same protein in vitro' 11037 PDB 2roe 'Entry containing coordinates for the same protein in vitro' 11037 PDB 2rog 'Entry containing coordinates for the same protein in cell' 11037 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11037 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19262674 _Citation.Full_citation . _Citation.Title 'Protein structure determination in living cells by in-cell NMR spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 458 _Citation.Journal_issue 7234 _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 102 _Citation.Page_last 105 _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 Daisuke Sakakibara . . . 11037 1 2 Atsuko Sasaki . . . 11037 1 3 Teppei Ikeya . . . 11037 1 4 Junpei Hamatsu . . . 11037 1 5 Tomomi Hanashima . . . 11037 1 6 Masaki Mishima . . . 11037 1 7 Masatoshi Yoshimasu . . . 11037 1 8 Nobuhiro Hayashi . . . 11037 1 9 Tsutomu Mikawa . . . 11037 1 10 Markus Waelchli . . . 11037 1 11 Brian Smith . O. . 11037 1 12 Masahiro Shirakawa . . . 11037 1 13 Peter Guentert . . . 11037 1 14 Yutaka Ito . . . 11037 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11037 _Assembly.ID 1 _Assembly.Name TTHA1718 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'TTHA1718 heavy metal binding protein' 1 $entity_1 A . yes native no no . . . 11037 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11037 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'TTHA1718 heavy metal binding protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MLKLKVEGMTCNHCVMAVTK ALKKVPGVEKVEVSLEKGEA LVEGTADPKALVQAVEEEGY KAEVLA ; _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11035 . "TTHA1718 heavy metal binding protein" . . . . . 100.00 66 100.00 100.00 1.56e-35 . . . . 11037 1 2 no PDB 2ROE . "Solution Structure Of Thermus Thermophilus Hb8 Ttha1718 Protein In Vitro" . . . . . 100.00 66 100.00 100.00 1.56e-35 . . . . 11037 1 3 no PDB 2ROG . "Solution Structure Of Thermus Thermophilus Hb8 Ttha1718 Protein In Living E. Coli Cells" . . . . . 100.00 66 100.00 100.00 1.56e-35 . . . . 11037 1 4 no DBJ BAD71541 . "heavy metal binding protein [Thermus thermophilus HB8]" . . . . . 100.00 66 100.00 100.00 1.56e-35 . . . . 11037 1 5 no GB AAS81698 . "heavy metal binding protein [Thermus thermophilus HB27]" . . . . . 100.00 66 98.48 100.00 6.08e-35 . . . . 11037 1 6 no GB AEG34130 . "Heavy metal transport/detoxification protein [Thermus thermophilus SG0.5JP17-16]" . . . . . 100.00 66 100.00 100.00 1.56e-35 . . . . 11037 1 7 no GB AFH38237 . "copper chaperone [Thermus thermophilus JL-18]" . . . . . 100.00 66 98.48 98.48 2.24e-34 . . . . 11037 1 8 no REF WP_011173740 . "heavy metal-binding protein [Thermus thermophilus]" . . . . . 100.00 66 98.48 100.00 6.08e-35 . . . . 11037 1 9 no REF WP_011228864 . "heavy metal-binding protein [Thermus thermophilus]" . . . . . 100.00 66 100.00 100.00 1.56e-35 . . . . 11037 1 10 no REF WP_014629043 . "copper chaperone [Thermus thermophilus]" . . . . . 100.00 66 98.48 98.48 2.24e-34 . . . . 11037 1 11 no REF YP_144984 . "heavy metal binding protein [Thermus thermophilus HB8]" . . . . . 100.00 66 100.00 100.00 1.56e-35 . . . . 11037 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 11037 1 2 . LEU . 11037 1 3 . LYS . 11037 1 4 . LEU . 11037 1 5 . LYS . 11037 1 6 . VAL . 11037 1 7 . GLU . 11037 1 8 . GLY . 11037 1 9 . MET . 11037 1 10 . THR . 11037 1 11 . CYS . 11037 1 12 . ASN . 11037 1 13 . HIS . 11037 1 14 . CYS . 11037 1 15 . VAL . 11037 1 16 . MET . 11037 1 17 . ALA . 11037 1 18 . VAL . 11037 1 19 . THR . 11037 1 20 . LYS . 11037 1 21 . ALA . 11037 1 22 . LEU . 11037 1 23 . LYS . 11037 1 24 . LYS . 11037 1 25 . VAL . 11037 1 26 . PRO . 11037 1 27 . GLY . 11037 1 28 . VAL . 11037 1 29 . GLU . 11037 1 30 . LYS . 11037 1 31 . VAL . 11037 1 32 . GLU . 11037 1 33 . VAL . 11037 1 34 . SER . 11037 1 35 . LEU . 11037 1 36 . GLU . 11037 1 37 . LYS . 11037 1 38 . GLY . 11037 1 39 . GLU . 11037 1 40 . ALA . 11037 1 41 . LEU . 11037 1 42 . VAL . 11037 1 43 . GLU . 11037 1 44 . GLY . 11037 1 45 . THR . 11037 1 46 . ALA . 11037 1 47 . ASP . 11037 1 48 . PRO . 11037 1 49 . LYS . 11037 1 50 . ALA . 11037 1 51 . LEU . 11037 1 52 . VAL . 11037 1 53 . GLN . 11037 1 54 . ALA . 11037 1 55 . VAL . 11037 1 56 . GLU . 11037 1 57 . GLU . 11037 1 58 . GLU . 11037 1 59 . GLY . 11037 1 60 . TYR . 11037 1 61 . LYS . 11037 1 62 . ALA . 11037 1 63 . GLU . 11037 1 64 . VAL . 11037 1 65 . LEU . 11037 1 66 . ALA . 11037 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 11037 1 . LEU 2 2 11037 1 . LYS 3 3 11037 1 . LEU 4 4 11037 1 . LYS 5 5 11037 1 . VAL 6 6 11037 1 . GLU 7 7 11037 1 . GLY 8 8 11037 1 . MET 9 9 11037 1 . THR 10 10 11037 1 . CYS 11 11 11037 1 . ASN 12 12 11037 1 . HIS 13 13 11037 1 . CYS 14 14 11037 1 . VAL 15 15 11037 1 . MET 16 16 11037 1 . ALA 17 17 11037 1 . VAL 18 18 11037 1 . THR 19 19 11037 1 . LYS 20 20 11037 1 . ALA 21 21 11037 1 . LEU 22 22 11037 1 . LYS 23 23 11037 1 . LYS 24 24 11037 1 . VAL 25 25 11037 1 . PRO 26 26 11037 1 . GLY 27 27 11037 1 . VAL 28 28 11037 1 . GLU 29 29 11037 1 . LYS 30 30 11037 1 . VAL 31 31 11037 1 . GLU 32 32 11037 1 . VAL 33 33 11037 1 . SER 34 34 11037 1 . LEU 35 35 11037 1 . GLU 36 36 11037 1 . LYS 37 37 11037 1 . GLY 38 38 11037 1 . GLU 39 39 11037 1 . ALA 40 40 11037 1 . LEU 41 41 11037 1 . VAL 42 42 11037 1 . GLU 43 43 11037 1 . GLY 44 44 11037 1 . THR 45 45 11037 1 . ALA 46 46 11037 1 . ASP 47 47 11037 1 . PRO 48 48 11037 1 . LYS 49 49 11037 1 . ALA 50 50 11037 1 . LEU 51 51 11037 1 . VAL 52 52 11037 1 . GLN 53 53 11037 1 . ALA 54 54 11037 1 . VAL 55 55 11037 1 . GLU 56 56 11037 1 . GLU 57 57 11037 1 . GLU 58 58 11037 1 . GLY 59 59 11037 1 . TYR 60 60 11037 1 . LYS 61 61 11037 1 . ALA 62 62 11037 1 . GLU 63 63 11037 1 . VAL 64 64 11037 1 . LEU 65 65 11037 1 . ALA 66 66 11037 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 11037 _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_1 . 300852 organism . 'Thermus thermophilus' 'Thermus thermophilus' . . Bacteria . Thermus thermophilus HB8 . . . . . . . . . . . . . . . . . . . . 11037 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 11037 _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_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . . . . . . . pET11a . . . . . . 11037 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11037 _Sample.ID 1 _Sample.Type 'in living E. coli cells' _Sample.Sub_type . _Sample.Details '~60% slurry with M9 medium containing 10% D2O' _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 'TTHA1718 heavy metal binding protein' '[U-13C; U-15N]' . . 1 $entity_1 . protein . 3 4 mM . . . . 11037 1 2 H2O . . . . . . solvent 90 . . % . . . . 11037 1 3 D2O . . . . . . solvent 10 . . % . . . . 11037 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 11037 _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' 150 . mM 11037 1 pH 7.5 . pH 11037 1 pressure 1 . atm 11037 1 temperature 310 . K 11037 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 11037 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11037 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11037 1 stop_ save_ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 11037 _Software.ID 2 _Software.Name AZARA _Software.Version 2.7 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 11037 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 11037 2 processing 11037 2 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 11037 _Software.ID 3 _Software.Name ANSIG _Software.Version . _Software.Details 'OpenGL version' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . . 11037 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11037 3 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 11037 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11037 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 11037 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 11037 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11037 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11037 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11037 1 4 '3D CBCANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11037 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11037 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11037 1 7 '3D H(CCCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11037 1 8 '3D CC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11037 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11037 1 10 '4D HCC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11037 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11037 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11037 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 11037 _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 . . . . . . . . . 11037 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11037 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 11037 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 11037 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 11037 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 11037 1 3 '3D CBCA(CO)NH' 1 $sample_1 isotropic 11037 1 4 '3D CBCANH' 1 $sample_1 isotropic 11037 1 5 '3D HNCO' 1 $sample_1 isotropic 11037 1 6 '3D HN(CA)CO' 1 $sample_1 isotropic 11037 1 7 '3D H(CCCO)NH' 1 $sample_1 isotropic 11037 1 8 '3D CC(CO)NH' 1 $sample_1 isotropic 11037 1 9 '3D HCCH-TOCSY' 1 $sample_1 isotropic 11037 1 10 '4D HCC(CO)NH' 1 $sample_1 isotropic 11037 1 11 '3D 1H-15N NOESY' 1 $sample_1 isotropic 11037 1 12 '3D 1H-13C NOESY' 1 $sample_1 isotropic 11037 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 MET CA C 13 55.399 0.400 . 1 . . . . 1 MET CA . 11037 1 2 . 1 1 1 1 MET HA H 1 4.143 0.020 . 1 . . . . 1 MET HA . 11037 1 3 . 1 1 1 1 MET CB C 13 33.708 0.400 . 1 . . . . 1 MET CB . 11037 1 4 . 1 1 1 1 MET HB2 H 1 1.974 0.020 . 1 . . . . 1 MET HB2 . 11037 1 5 . 1 1 1 1 MET HB3 H 1 1.974 0.020 . 1 . . . . 1 MET HB3 . 11037 1 6 . 1 1 1 1 MET CG C 13 30.911 0.400 . 1 . . . . 1 MET CG . 11037 1 7 . 1 1 1 1 MET HG2 H 1 2.257 0.020 . 1 . . . . 1 MET HG2 . 11037 1 8 . 1 1 1 1 MET HG3 H 1 2.257 0.020 . 1 . . . . 1 MET HG3 . 11037 1 9 . 1 1 1 1 MET C C 13 171.607 0.400 . 1 . . . . 1 MET C . 11037 1 10 . 1 1 2 2 LEU N N 15 129.002 0.400 . 1 . . . . 2 LEU N . 11037 1 11 . 1 1 2 2 LEU H H 1 8.781 0.020 . 1 . . . . 2 LEU H . 11037 1 12 . 1 1 2 2 LEU CA C 13 54.245 0.400 . 1 . . . . 2 LEU CA . 11037 1 13 . 1 1 2 2 LEU HA H 1 4.492 0.020 . 1 . . . . 2 LEU HA . 11037 1 14 . 1 1 2 2 LEU CB C 13 45.155 0.400 . 1 . . . . 2 LEU CB . 11037 1 15 . 1 1 2 2 LEU HB3 H 1 1.478 0.020 . 1 . . . . 2 LEU HB3 . 11037 1 16 . 1 1 2 2 LEU HD11 H 1 0.706 0.020 . 1 . . . . 2 LEU HD1 . 11037 1 17 . 1 1 2 2 LEU HD12 H 1 0.706 0.020 . 1 . . . . 2 LEU HD1 . 11037 1 18 . 1 1 2 2 LEU HD13 H 1 0.706 0.020 . 1 . . . . 2 LEU HD1 . 11037 1 19 . 1 1 2 2 LEU HD21 H 1 0.706 0.020 . 1 . . . . 2 LEU HD2 . 11037 1 20 . 1 1 2 2 LEU HD22 H 1 0.706 0.020 . 1 . . . . 2 LEU HD2 . 11037 1 21 . 1 1 2 2 LEU HD23 H 1 0.706 0.020 . 1 . . . . 2 LEU HD2 . 11037 1 22 . 1 1 2 2 LEU CD1 C 13 24.638 0.400 . 1 . . . . 2 LEU CD1 . 11037 1 23 . 1 1 2 2 LEU CD2 C 13 24.638 0.400 . 1 . . . . 2 LEU CD2 . 11037 1 24 . 1 1 2 2 LEU C C 13 173.913 0.400 . 1 . . . . 2 LEU C . 11037 1 25 . 1 1 3 3 LYS N N 15 126.222 0.400 . 1 . . . . 3 LYS N . 11037 1 26 . 1 1 3 3 LYS H H 1 8.747 0.020 . 1 . . . . 3 LYS H . 11037 1 27 . 1 1 3 3 LYS CA C 13 54.895 0.400 . 1 . . . . 3 LYS CA . 11037 1 28 . 1 1 3 3 LYS HA H 1 5.016 0.020 . 1 . . . . 3 LYS HA . 11037 1 29 . 1 1 3 3 LYS CB C 13 35.071 0.400 . 1 . . . . 3 LYS CB . 11037 1 30 . 1 1 3 3 LYS HB2 H 1 1.492 0.020 . 2 . . . . 3 LYS HB2 . 11037 1 31 . 1 1 3 3 LYS HB3 H 1 1.601 0.020 . 2 . . . . 3 LYS HB3 . 11037 1 32 . 1 1 3 3 LYS C C 13 174.440 0.400 . 1 . . . . 3 LYS C . 11037 1 33 . 1 1 4 4 LEU N N 15 125.126 0.400 . 1 . . . . 4 LEU N . 11037 1 34 . 1 1 4 4 LEU H H 1 9.139 0.020 . 1 . . . . 4 LEU H . 11037 1 35 . 1 1 4 4 LEU CA C 13 53.202 0.400 . 1 . . . . 4 LEU CA . 11037 1 36 . 1 1 4 4 LEU HA H 1 5.025 0.020 . 1 . . . . 4 LEU HA . 11037 1 37 . 1 1 4 4 LEU CB C 13 44.568 0.400 . 1 . . . . 4 LEU CB . 11037 1 38 . 1 1 4 4 LEU HB2 H 1 1.218 0.020 . 1 . . . . 4 LEU HB2 . 11037 1 39 . 1 1 4 4 LEU HB3 H 1 1.218 0.020 . 1 . . . . 4 LEU HB3 . 11037 1 40 . 1 1 4 4 LEU HD11 H 1 0.538 0.020 . 1 . . . . 4 LEU HD1 . 11037 1 41 . 1 1 4 4 LEU HD12 H 1 0.538 0.020 . 1 . . . . 4 LEU HD1 . 11037 1 42 . 1 1 4 4 LEU HD13 H 1 0.538 0.020 . 1 . . . . 4 LEU HD1 . 11037 1 43 . 1 1 4 4 LEU HD21 H 1 0.538 0.020 . 1 . . . . 4 LEU HD2 . 11037 1 44 . 1 1 4 4 LEU HD22 H 1 0.538 0.020 . 1 . . . . 4 LEU HD2 . 11037 1 45 . 1 1 4 4 LEU HD23 H 1 0.538 0.020 . 1 . . . . 4 LEU HD2 . 11037 1 46 . 1 1 4 4 LEU CD1 C 13 25.618 0.400 . 1 . . . . 4 LEU CD1 . 11037 1 47 . 1 1 4 4 LEU C C 13 176.474 0.400 . 1 . . . . 4 LEU C . 11037 1 48 . 1 1 5 5 LYS N N 15 126.259 0.400 . 1 . . . . 5 LYS N . 11037 1 49 . 1 1 5 5 LYS H H 1 8.994 0.020 . 1 . . . . 5 LYS H . 11037 1 50 . 1 1 5 5 LYS CA C 13 55.405 0.400 . 1 . . . . 5 LYS CA . 11037 1 51 . 1 1 5 5 LYS HA H 1 4.601 0.020 . 1 . . . . 5 LYS HA . 11037 1 52 . 1 1 5 5 LYS CB C 13 33.670 0.400 . 1 . . . . 5 LYS CB . 11037 1 53 . 1 1 5 5 LYS HB2 H 1 1.629 0.020 . 1 . . . . 5 LYS HB2 . 11037 1 54 . 1 1 5 5 LYS CG C 13 24.913 0.400 . 1 . . . . 5 LYS CG . 11037 1 55 . 1 1 5 5 LYS C C 13 175.762 0.400 . 1 . . . . 5 LYS C . 11037 1 56 . 1 1 6 6 VAL N N 15 128.340 0.400 . 1 . . . . 6 VAL N . 11037 1 57 . 1 1 6 6 VAL H H 1 8.201 0.020 . 1 . . . . 6 VAL H . 11037 1 58 . 1 1 6 6 VAL CA C 13 61.080 0.400 . 1 . . . . 6 VAL CA . 11037 1 59 . 1 1 6 6 VAL HA H 1 4.743 0.020 . 1 . . . . 6 VAL HA . 11037 1 60 . 1 1 6 6 VAL CB C 13 34.109 0.400 . 1 . . . . 6 VAL CB . 11037 1 61 . 1 1 6 6 VAL HB H 1 1.313 0.020 . 1 . . . . 6 VAL HB . 11037 1 62 . 1 1 6 6 VAL CG1 C 13 20.497 0.400 . 1 . . . . 6 VAL CG1 . 11037 1 63 . 1 1 6 6 VAL HG11 H 1 0.578 0.020 . 2 . . . . 6 VAL HG11 . 11037 1 64 . 1 1 6 6 VAL HG12 H 1 0.578 0.020 . 2 . . . . 6 VAL HG12 . 11037 1 65 . 1 1 6 6 VAL HG13 H 1 0.578 0.020 . 2 . . . . 6 VAL HG13 . 11037 1 66 . 1 1 6 6 VAL CG2 C 13 21.300 0.400 . 1 . . . . 6 VAL CG2 . 11037 1 67 . 1 1 6 6 VAL HG21 H 1 0.669 0.020 . 2 . . . . 6 VAL HG21 . 11037 1 68 . 1 1 6 6 VAL HG22 H 1 0.669 0.020 . 2 . . . . 6 VAL HG22 . 11037 1 69 . 1 1 6 6 VAL HG23 H 1 0.669 0.020 . 2 . . . . 6 VAL HG23 . 11037 1 70 . 1 1 6 6 VAL C C 13 175.370 0.400 . 1 . . . . 6 VAL C . 11037 1 71 . 1 1 7 7 GLU N N 15 129.833 0.400 . 1 . . . . 7 GLU N . 11037 1 72 . 1 1 7 7 GLU H H 1 9.136 0.020 . 1 . . . . 7 GLU H . 11037 1 73 . 1 1 7 7 GLU CA C 13 55.221 0.400 . 1 . . . . 7 GLU CA . 11037 1 74 . 1 1 7 7 GLU HA H 1 4.580 0.020 . 1 . . . . 7 GLU HA . 11037 1 75 . 1 1 7 7 GLU HB2 H 1 1.854 0.020 . 1 . . . . 7 GLU HB2 . 11037 1 76 . 1 1 7 7 GLU HB3 H 1 1.854 0.020 . 1 . . . . 7 GLU HB3 . 11037 1 77 . 1 1 7 7 GLU HG2 H 1 2.059 0.020 . 1 . . . . 7 GLU HG2 . 11037 1 78 . 1 1 7 7 GLU HG3 H 1 2.059 0.020 . 1 . . . . 7 GLU HG3 . 11037 1 79 . 1 1 7 7 GLU C C 13 176.401 0.400 . 1 . . . . 7 GLU C . 11037 1 80 . 1 1 8 8 GLY N N 15 111.314 0.400 . 1 . . . . 8 GLY N . 11037 1 81 . 1 1 8 8 GLY H H 1 8.441 0.020 . 1 . . . . 8 GLY H . 11037 1 82 . 1 1 8 8 GLY CA C 13 44.998 0.400 . 1 . . . . 8 GLY CA . 11037 1 83 . 1 1 8 8 GLY HA2 H 1 3.598 0.020 . 2 . . . . 8 GLY HA2 . 11037 1 84 . 1 1 8 8 GLY HA3 H 1 4.543 0.020 . 2 . . . . 8 GLY HA3 . 11037 1 85 . 1 1 8 8 GLY C C 13 175.105 0.400 . 1 . . . . 8 GLY C . 11037 1 86 . 1 1 9 9 MET N N 15 121.764 0.400 . 1 . . . . 9 MET N . 11037 1 87 . 1 1 9 9 MET H H 1 8.837 0.020 . 1 . . . . 9 MET H . 11037 1 88 . 1 1 9 9 MET CA C 13 56.686 0.400 . 1 . . . . 9 MET CA . 11037 1 89 . 1 1 10 10 THR N N 15 118.667 0.400 . 1 . . . . 10 THR N . 11037 1 90 . 1 1 10 10 THR H H 1 10.270 0.020 . 1 . . . . 10 THR H . 11037 1 91 . 1 1 12 12 ASN ND2 N 15 114.414 0.400 . 1 . . . . 12 ASN ND2 . 11037 1 92 . 1 1 12 12 ASN HD22 H 1 7.564 0.020 . 1 . . . . 12 ASN HD22 . 11037 1 93 . 1 1 13 13 HIS HA H 1 4.196 0.020 . 1 . . . . 13 HIS HA . 11037 1 94 . 1 1 13 13 HIS HB2 H 1 3.230 0.020 . 1 . . . . 13 HIS HB2 . 11037 1 95 . 1 1 13 13 HIS HB3 H 1 3.230 0.020 . 1 . . . . 13 HIS HB3 . 11037 1 96 . 1 1 13 13 HIS HD2 H 1 7.162 0.020 . 1 . . . . 13 HIS HD2 . 11037 1 97 . 1 1 13 13 HIS C C 13 177.639 0.400 . 1 . . . . 13 HIS C . 11037 1 98 . 1 1 14 14 CYS N N 15 124.626 0.400 . 1 . . . . 14 CYS N . 11037 1 99 . 1 1 14 14 CYS H H 1 7.534 0.020 . 1 . . . . 14 CYS H . 11037 1 100 . 1 1 14 14 CYS CA C 13 62.695 0.400 . 1 . . . . 14 CYS CA . 11037 1 101 . 1 1 14 14 CYS C C 13 177.282 0.400 . 1 . . . . 14 CYS C . 11037 1 102 . 1 1 15 15 VAL N N 15 119.560 0.400 . 1 . . . . 15 VAL N . 11037 1 103 . 1 1 15 15 VAL H H 1 6.960 0.020 . 1 . . . . 15 VAL H . 11037 1 104 . 1 1 15 15 VAL CA C 13 66.009 0.400 . 1 . . . . 15 VAL CA . 11037 1 105 . 1 1 15 15 VAL HA H 1 3.253 0.020 . 1 . . . . 15 VAL HA . 11037 1 106 . 1 1 15 15 VAL HB H 1 2.192 0.020 . 1 . . . . 15 VAL HB . 11037 1 107 . 1 1 15 15 VAL CG1 C 13 20.694 0.400 . 1 . . . . 15 VAL CG1 . 11037 1 108 . 1 1 15 15 VAL HG11 H 1 0.664 0.020 . 2 . . . . 15 VAL HG11 . 11037 1 109 . 1 1 15 15 VAL HG12 H 1 0.664 0.020 . 2 . . . . 15 VAL HG12 . 11037 1 110 . 1 1 15 15 VAL HG13 H 1 0.664 0.020 . 2 . . . . 15 VAL HG13 . 11037 1 111 . 1 1 15 15 VAL CG2 C 13 23.725 0.400 . 1 . . . . 15 VAL CG2 . 11037 1 112 . 1 1 15 15 VAL HG21 H 1 0.910 0.020 . 2 . . . . 15 VAL HG21 . 11037 1 113 . 1 1 15 15 VAL HG22 H 1 0.910 0.020 . 2 . . . . 15 VAL HG22 . 11037 1 114 . 1 1 15 15 VAL HG23 H 1 0.910 0.020 . 2 . . . . 15 VAL HG23 . 11037 1 115 . 1 1 15 15 VAL C C 13 180.207 0.400 . 1 . . . . 15 VAL C . 11037 1 116 . 1 1 16 16 MET N N 15 123.233 0.400 . 1 . . . . 16 MET N . 11037 1 117 . 1 1 16 16 MET H H 1 8.003 0.020 . 1 . . . . 16 MET H . 11037 1 118 . 1 1 16 16 MET CA C 13 58.308 0.400 . 1 . . . . 16 MET CA . 11037 1 119 . 1 1 16 16 MET CB C 13 31.973 0.400 . 1 . . . . 16 MET CB . 11037 1 120 . 1 1 16 16 MET C C 13 177.839 0.400 . 1 . . . . 16 MET C . 11037 1 121 . 1 1 17 17 ALA N N 15 125.668 0.400 . 1 . . . . 17 ALA N . 11037 1 122 . 1 1 17 17 ALA H H 1 7.988 0.020 . 1 . . . . 17 ALA H . 11037 1 123 . 1 1 17 17 ALA CA C 13 55.315 0.400 . 1 . . . . 17 ALA CA . 11037 1 124 . 1 1 17 17 ALA HA H 1 3.941 0.020 . 1 . . . . 17 ALA HA . 11037 1 125 . 1 1 17 17 ALA CB C 13 18.064 0.400 . 1 . . . . 17 ALA CB . 11037 1 126 . 1 1 17 17 ALA HB1 H 1 1.526 0.020 . 1 . . . . 17 ALA HB1 . 11037 1 127 . 1 1 17 17 ALA HB2 H 1 1.526 0.020 . 1 . . . . 17 ALA HB2 . 11037 1 128 . 1 1 17 17 ALA HB3 H 1 1.526 0.020 . 1 . . . . 17 ALA HB3 . 11037 1 129 . 1 1 17 17 ALA C C 13 180.752 0.400 . 1 . . . . 17 ALA C . 11037 1 130 . 1 1 18 18 VAL N N 15 120.754 0.400 . 1 . . . . 18 VAL N . 11037 1 131 . 1 1 18 18 VAL H H 1 8.206 0.020 . 1 . . . . 18 VAL H . 11037 1 132 . 1 1 18 18 VAL CA C 13 67.269 0.400 . 1 . . . . 18 VAL CA . 11037 1 133 . 1 1 18 18 VAL HA H 1 3.145 0.020 . 1 . . . . 18 VAL HA . 11037 1 134 . 1 1 18 18 VAL CB C 13 31.998 0.400 . 1 . . . . 18 VAL CB . 11037 1 135 . 1 1 18 18 VAL CG1 C 13 24.044 0.400 . 1 . . . . 18 VAL CG1 . 11037 1 136 . 1 1 18 18 VAL HG11 H 1 0.323 0.020 . 2 . . . . 18 VAL HG11 . 11037 1 137 . 1 1 18 18 VAL HG12 H 1 0.323 0.020 . 2 . . . . 18 VAL HG12 . 11037 1 138 . 1 1 18 18 VAL HG13 H 1 0.323 0.020 . 2 . . . . 18 VAL HG13 . 11037 1 139 . 1 1 18 18 VAL CG2 C 13 21.408 0.400 . 1 . . . . 18 VAL CG2 . 11037 1 140 . 1 1 18 18 VAL HG21 H 1 0.584 0.020 . 2 . . . . 18 VAL HG21 . 11037 1 141 . 1 1 18 18 VAL HG22 H 1 0.584 0.020 . 2 . . . . 18 VAL HG22 . 11037 1 142 . 1 1 18 18 VAL HG23 H 1 0.584 0.020 . 2 . . . . 18 VAL HG23 . 11037 1 143 . 1 1 18 18 VAL C C 13 176.979 0.400 . 1 . . . . 18 VAL C . 11037 1 144 . 1 1 19 19 THR N N 15 117.760 0.400 . 1 . . . . 19 THR N . 11037 1 145 . 1 1 19 19 THR H H 1 8.021 0.020 . 1 . . . . 19 THR H . 11037 1 146 . 1 1 19 19 THR CA C 13 68.246 0.400 . 1 . . . . 19 THR CA . 11037 1 147 . 1 1 19 19 THR HG21 H 1 0.957 0.020 . 1 . . . . 19 THR HG21 . 11037 1 148 . 1 1 19 19 THR HG22 H 1 0.957 0.020 . 1 . . . . 19 THR HG22 . 11037 1 149 . 1 1 19 19 THR HG23 H 1 0.957 0.020 . 1 . . . . 19 THR HG23 . 11037 1 150 . 1 1 19 19 THR C C 13 175.196 0.400 . 1 . . . . 19 THR C . 11037 1 151 . 1 1 20 20 LYS N N 15 121.283 0.400 . 1 . . . . 20 LYS N . 11037 1 152 . 1 1 20 20 LYS H H 1 7.922 0.020 . 1 . . . . 20 LYS H . 11037 1 153 . 1 1 20 20 LYS CA C 13 59.495 0.400 . 1 . . . . 20 LYS CA . 11037 1 154 . 1 1 20 20 LYS HA H 1 3.624 0.020 . 1 . . . . 20 LYS HA . 11037 1 155 . 1 1 20 20 LYS CB C 13 32.243 0.400 . 1 . . . . 20 LYS CB . 11037 1 156 . 1 1 20 20 LYS HB2 H 1 1.671 0.020 . 1 . . . . 20 LYS HB2 . 11037 1 157 . 1 1 20 20 LYS HB3 H 1 1.671 0.020 . 1 . . . . 20 LYS HB3 . 11037 1 158 . 1 1 20 20 LYS HG2 H 1 1.214 0.020 . 1 . . . . 20 LYS HG2 . 11037 1 159 . 1 1 20 20 LYS C C 13 178.442 0.400 . 1 . . . . 20 LYS C . 11037 1 160 . 1 1 21 21 ALA N N 15 121.803 0.400 . 1 . . . . 21 ALA N . 11037 1 161 . 1 1 21 21 ALA H H 1 7.575 0.020 . 1 . . . . 21 ALA H . 11037 1 162 . 1 1 21 21 ALA CA C 13 55.035 0.400 . 1 . . . . 21 ALA CA . 11037 1 163 . 1 1 21 21 ALA HA H 1 3.928 0.020 . 1 . . . . 21 ALA HA . 11037 1 164 . 1 1 21 21 ALA CB C 13 18.199 0.400 . 1 . . . . 21 ALA CB . 11037 1 165 . 1 1 21 21 ALA HB1 H 1 1.220 0.020 . 1 . . . . 21 ALA HB1 . 11037 1 166 . 1 1 21 21 ALA HB2 H 1 1.220 0.020 . 1 . . . . 21 ALA HB2 . 11037 1 167 . 1 1 21 21 ALA HB3 H 1 1.220 0.020 . 1 . . . . 21 ALA HB3 . 11037 1 168 . 1 1 21 21 ALA C C 13 180.065 0.400 . 1 . . . . 21 ALA C . 11037 1 169 . 1 1 22 22 LEU N N 15 117.546 0.400 . 1 . . . . 22 LEU N . 11037 1 170 . 1 1 22 22 LEU H H 1 7.722 0.020 . 1 . . . . 22 LEU H . 11037 1 171 . 1 1 22 22 LEU CA C 13 57.459 0.400 . 1 . . . . 22 LEU CA . 11037 1 172 . 1 1 22 22 LEU HA H 1 3.831 0.020 . 1 . . . . 22 LEU HA . 11037 1 173 . 1 1 22 22 LEU CB C 13 42.982 0.400 . 1 . . . . 22 LEU CB . 11037 1 174 . 1 1 22 22 LEU CD1 C 13 26.459 0.400 . 1 . . . . 22 LEU CD1 . 11037 1 175 . 1 1 22 22 LEU HD11 H 1 0.293 0.020 . 2 . . . . 22 LEU HD11 . 11037 1 176 . 1 1 22 22 LEU HD12 H 1 0.293 0.020 . 2 . . . . 22 LEU HD12 . 11037 1 177 . 1 1 22 22 LEU HD13 H 1 0.293 0.020 . 2 . . . . 22 LEU HD13 . 11037 1 178 . 1 1 22 22 LEU CD2 C 13 24.972 0.400 . 1 . . . . 22 LEU CD2 . 11037 1 179 . 1 1 22 22 LEU HD21 H 1 0.576 0.020 . 2 . . . . 22 LEU HD21 . 11037 1 180 . 1 1 22 22 LEU HD22 H 1 0.576 0.020 . 2 . . . . 22 LEU HD22 . 11037 1 181 . 1 1 22 22 LEU HD23 H 1 0.576 0.020 . 2 . . . . 22 LEU HD23 . 11037 1 182 . 1 1 22 22 LEU C C 13 178.251 0.400 . 1 . . . . 22 LEU C . 11037 1 183 . 1 1 23 23 LYS N N 15 116.546 0.400 . 1 . . . . 23 LYS N . 11037 1 184 . 1 1 23 23 LYS H H 1 7.829 0.020 . 1 . . . . 23 LYS H . 11037 1 185 . 1 1 23 23 LYS CA C 13 58.576 0.400 . 1 . . . . 23 LYS CA . 11037 1 186 . 1 1 23 23 LYS HA H 1 3.611 0.020 . 1 . . . . 23 LYS HA . 11037 1 187 . 1 1 23 23 LYS CB C 13 32.209 0.400 . 1 . . . . 23 LYS CB . 11037 1 188 . 1 1 23 23 LYS HB2 H 1 1.607 0.020 . 1 . . . . 23 LYS HB2 . 11037 1 189 . 1 1 23 23 LYS HB3 H 1 1.607 0.020 . 1 . . . . 23 LYS HB3 . 11037 1 190 . 1 1 23 23 LYS C C 13 177.220 0.400 . 1 . . . . 23 LYS C . 11037 1 191 . 1 1 24 24 LYS N N 15 116.648 0.400 . 1 . . . . 24 LYS N . 11037 1 192 . 1 1 24 24 LYS H H 1 6.829 0.020 . 1 . . . . 24 LYS H . 11037 1 193 . 1 1 24 24 LYS CA C 13 56.443 0.400 . 1 . . . . 24 LYS CA . 11037 1 194 . 1 1 24 24 LYS HA H 1 4.043 0.020 . 1 . . . . 24 LYS HA . 11037 1 195 . 1 1 24 24 LYS CB C 13 32.795 0.400 . 1 . . . . 24 LYS CB . 11037 1 196 . 1 1 24 24 LYS HB2 H 1 1.734 0.020 . 1 . . . . 24 LYS HB2 . 11037 1 197 . 1 1 24 24 LYS HB3 H 1 1.734 0.020 . 1 . . . . 24 LYS HB3 . 11037 1 198 . 1 1 24 24 LYS CG C 13 24.964 0.400 . 1 . . . . 24 LYS CG . 11037 1 199 . 1 1 24 24 LYS HG2 H 1 1.435 0.020 . 1 . . . . 24 LYS HG2 . 11037 1 200 . 1 1 24 24 LYS HG3 H 1 1.435 0.020 . 1 . . . . 24 LYS HG3 . 11037 1 201 . 1 1 24 24 LYS C C 13 176.766 0.400 . 1 . . . . 24 LYS C . 11037 1 202 . 1 1 25 25 VAL N N 15 127.007 0.400 . 1 . . . . 25 VAL N . 11037 1 203 . 1 1 25 25 VAL H H 1 7.307 0.020 . 1 . . . . 25 VAL H . 11037 1 204 . 1 1 25 25 VAL CA C 13 61.063 0.400 . 1 . . . . 25 VAL CA . 11037 1 205 . 1 1 25 25 VAL HB H 1 2.038 0.020 . 1 . . . . 25 VAL HB . 11037 1 206 . 1 1 25 25 VAL HG11 H 1 0.895 0.020 . 1 . . . . 25 VAL HG1 . 11037 1 207 . 1 1 25 25 VAL HG12 H 1 0.895 0.020 . 1 . . . . 25 VAL HG1 . 11037 1 208 . 1 1 25 25 VAL HG13 H 1 0.895 0.020 . 1 . . . . 25 VAL HG1 . 11037 1 209 . 1 1 25 25 VAL HG21 H 1 0.895 0.020 . 1 . . . . 25 VAL HG2 . 11037 1 210 . 1 1 25 25 VAL HG22 H 1 0.895 0.020 . 1 . . . . 25 VAL HG2 . 11037 1 211 . 1 1 25 25 VAL HG23 H 1 0.895 0.020 . 1 . . . . 25 VAL HG2 . 11037 1 212 . 1 1 25 25 VAL CG1 C 13 21.071 0.400 . 1 . . . . 25 VAL CG1 . 11037 1 213 . 1 1 25 25 VAL C C 13 174.411 0.400 . 1 . . . . 25 VAL C . 11037 1 214 . 1 1 26 26 PRO CA C 13 64.026 0.400 . 1 . . . . 26 PRO CA . 11037 1 215 . 1 1 26 26 PRO HA H 1 4.079 0.020 . 1 . . . . 26 PRO HA . 11037 1 216 . 1 1 26 26 PRO CB C 13 32.031 0.400 . 1 . . . . 26 PRO CB . 11037 1 217 . 1 1 26 26 PRO C C 13 176.745 0.400 . 1 . . . . 26 PRO C . 11037 1 218 . 1 1 27 27 GLY N N 15 112.588 0.400 . 1 . . . . 27 GLY N . 11037 1 219 . 1 1 27 27 GLY H H 1 8.343 0.020 . 1 . . . . 27 GLY H . 11037 1 220 . 1 1 27 27 GLY CA C 13 44.752 0.400 . 1 . . . . 27 GLY CA . 11037 1 221 . 1 1 27 27 GLY HA2 H 1 3.330 0.020 . 2 . . . . 27 GLY HA2 . 11037 1 222 . 1 1 27 27 GLY HA3 H 1 4.056 0.020 . 2 . . . . 27 GLY HA3 . 11037 1 223 . 1 1 27 27 GLY C C 13 175.229 0.400 . 1 . . . . 27 GLY C . 11037 1 224 . 1 1 28 28 VAL N N 15 123.095 0.400 . 1 . . . . 28 VAL N . 11037 1 225 . 1 1 28 28 VAL H H 1 7.425 0.020 . 1 . . . . 28 VAL H . 11037 1 226 . 1 1 28 28 VAL CA C 13 65.122 0.400 . 1 . . . . 28 VAL CA . 11037 1 227 . 1 1 28 28 VAL HA H 1 3.558 0.020 . 1 . . . . 28 VAL HA . 11037 1 228 . 1 1 28 28 VAL CB C 13 31.829 0.400 . 1 . . . . 28 VAL CB . 11037 1 229 . 1 1 28 28 VAL HB H 1 1.937 0.020 . 1 . . . . 28 VAL HB . 11037 1 230 . 1 1 28 28 VAL CG1 C 13 22.405 0.400 . 1 . . . . 28 VAL CG1 . 11037 1 231 . 1 1 28 28 VAL HG11 H 1 0.541 0.020 . 2 . . . . 28 VAL HG11 . 11037 1 232 . 1 1 28 28 VAL HG12 H 1 0.541 0.020 . 2 . . . . 28 VAL HG12 . 11037 1 233 . 1 1 28 28 VAL HG13 H 1 0.541 0.020 . 2 . . . . 28 VAL HG13 . 11037 1 234 . 1 1 28 28 VAL CG2 C 13 24.889 0.400 . 1 . . . . 28 VAL CG2 . 11037 1 235 . 1 1 28 28 VAL HG21 H 1 0.724 0.020 . 2 . . . . 28 VAL HG21 . 11037 1 236 . 1 1 28 28 VAL HG22 H 1 0.724 0.020 . 2 . . . . 28 VAL HG22 . 11037 1 237 . 1 1 28 28 VAL HG23 H 1 0.724 0.020 . 2 . . . . 28 VAL HG23 . 11037 1 238 . 1 1 28 28 VAL C C 13 176.091 0.400 . 1 . . . . 28 VAL C . 11037 1 239 . 1 1 29 29 GLU N N 15 130.149 0.400 . 1 . . . . 29 GLU N . 11037 1 240 . 1 1 29 29 GLU H H 1 8.969 0.020 . 1 . . . . 29 GLU H . 11037 1 241 . 1 1 29 29 GLU CA C 13 56.509 0.400 . 1 . . . . 29 GLU CA . 11037 1 242 . 1 1 29 29 GLU HA H 1 4.335 0.020 . 1 . . . . 29 GLU HA . 11037 1 243 . 1 1 29 29 GLU CB C 13 31.726 0.400 . 1 . . . . 29 GLU CB . 11037 1 244 . 1 1 29 29 GLU CG C 13 35.853 0.400 . 1 . . . . 29 GLU CG . 11037 1 245 . 1 1 29 29 GLU HG2 H 1 2.122 0.020 . 1 . . . . 29 GLU HG2 . 11037 1 246 . 1 1 29 29 GLU HG3 H 1 2.122 0.020 . 1 . . . . 29 GLU HG3 . 11037 1 247 . 1 1 29 29 GLU C C 13 176.307 0.400 . 1 . . . . 29 GLU C . 11037 1 248 . 1 1 30 30 LYS N N 15 120.072 0.400 . 1 . . . . 30 LYS N . 11037 1 249 . 1 1 30 30 LYS H H 1 7.488 0.020 . 1 . . . . 30 LYS H . 11037 1 250 . 1 1 30 30 LYS CA C 13 55.868 0.400 . 1 . . . . 30 LYS CA . 11037 1 251 . 1 1 30 30 LYS HA H 1 4.384 0.020 . 1 . . . . 30 LYS HA . 11037 1 252 . 1 1 30 30 LYS CB C 13 36.166 0.400 . 1 . . . . 30 LYS CB . 11037 1 253 . 1 1 30 30 LYS HB2 H 1 1.604 0.020 . 1 . . . . 30 LYS HB2 . 11037 1 254 . 1 1 30 30 LYS HB3 H 1 1.604 0.020 . 1 . . . . 30 LYS HB3 . 11037 1 255 . 1 1 30 30 LYS C C 13 173.810 0.400 . 1 . . . . 30 LYS C . 11037 1 256 . 1 1 31 31 VAL N N 15 123.095 0.400 . 1 . . . . 31 VAL N . 11037 1 257 . 1 1 31 31 VAL H H 1 8.340 0.020 . 1 . . . . 31 VAL H . 11037 1 258 . 1 1 31 31 VAL CA C 13 60.165 0.400 . 1 . . . . 31 VAL CA . 11037 1 259 . 1 1 31 31 VAL HA H 1 4.908 0.020 . 1 . . . . 31 VAL HA . 11037 1 260 . 1 1 31 31 VAL CB C 13 35.416 0.400 . 1 . . . . 31 VAL CB . 11037 1 261 . 1 1 31 31 VAL HB H 1 1.694 0.020 . 1 . . . . 31 VAL HB . 11037 1 262 . 1 1 31 31 VAL HG11 H 1 0.702 0.020 . 1 . . . . 31 VAL HG1 . 11037 1 263 . 1 1 31 31 VAL HG12 H 1 0.702 0.020 . 1 . . . . 31 VAL HG1 . 11037 1 264 . 1 1 31 31 VAL HG13 H 1 0.702 0.020 . 1 . . . . 31 VAL HG1 . 11037 1 265 . 1 1 31 31 VAL HG21 H 1 0.702 0.020 . 1 . . . . 31 VAL HG2 . 11037 1 266 . 1 1 31 31 VAL HG22 H 1 0.702 0.020 . 1 . . . . 31 VAL HG2 . 11037 1 267 . 1 1 31 31 VAL HG23 H 1 0.702 0.020 . 1 . . . . 31 VAL HG2 . 11037 1 268 . 1 1 31 31 VAL CG1 C 13 22.352 0.400 . 1 . . . . 31 VAL CG1 . 11037 1 269 . 1 1 31 31 VAL C C 13 173.941 0.400 . 1 . . . . 31 VAL C . 11037 1 270 . 1 1 32 32 GLU N N 15 127.499 0.400 . 1 . . . . 32 GLU N . 11037 1 271 . 1 1 32 32 GLU H H 1 8.532 0.020 . 1 . . . . 32 GLU H . 11037 1 272 . 1 1 32 32 GLU CA C 13 55.531 0.400 . 1 . . . . 32 GLU CA . 11037 1 273 . 1 1 32 32 GLU HA H 1 4.470 0.020 . 1 . . . . 32 GLU HA . 11037 1 274 . 1 1 32 32 GLU CB C 13 32.936 0.400 . 1 . . . . 32 GLU CB . 11037 1 275 . 1 1 32 32 GLU HB2 H 1 1.775 0.020 . 1 . . . . 32 GLU HB2 . 11037 1 276 . 1 1 32 32 GLU HB3 H 1 1.775 0.020 . 1 . . . . 32 GLU HB3 . 11037 1 277 . 1 1 32 32 GLU HG2 H 1 1.946 0.020 . 1 . . . . 32 GLU HG2 . 11037 1 278 . 1 1 32 32 GLU HG3 H 1 1.946 0.020 . 1 . . . . 32 GLU HG3 . 11037 1 279 . 1 1 32 32 GLU C C 13 174.880 0.400 . 1 . . . . 32 GLU C . 11037 1 280 . 1 1 33 33 VAL N N 15 128.447 0.400 . 1 . . . . 33 VAL N . 11037 1 281 . 1 1 33 33 VAL H H 1 8.700 0.020 . 1 . . . . 33 VAL H . 11037 1 282 . 1 1 33 33 VAL CA C 13 61.471 0.400 . 1 . . . . 33 VAL CA . 11037 1 283 . 1 1 33 33 VAL HA H 1 4.444 0.020 . 1 . . . . 33 VAL HA . 11037 1 284 . 1 1 33 33 VAL CB C 13 33.214 0.400 . 1 . . . . 33 VAL CB . 11037 1 285 . 1 1 33 33 VAL HG11 H 1 0.566 0.020 . 1 . . . . 33 VAL HG1 . 11037 1 286 . 1 1 33 33 VAL HG12 H 1 0.566 0.020 . 1 . . . . 33 VAL HG1 . 11037 1 287 . 1 1 33 33 VAL HG13 H 1 0.566 0.020 . 1 . . . . 33 VAL HG1 . 11037 1 288 . 1 1 33 33 VAL HG21 H 1 0.566 0.020 . 1 . . . . 33 VAL HG2 . 11037 1 289 . 1 1 33 33 VAL HG22 H 1 0.566 0.020 . 1 . . . . 33 VAL HG2 . 11037 1 290 . 1 1 33 33 VAL HG23 H 1 0.566 0.020 . 1 . . . . 33 VAL HG2 . 11037 1 291 . 1 1 33 33 VAL CG1 C 13 22.262 0.400 . 1 . . . . 33 VAL CG1 . 11037 1 292 . 1 1 34 34 SER N N 15 121.975 0.400 . 1 . . . . 34 SER N . 11037 1 293 . 1 1 34 34 SER H H 1 8.489 0.020 . 1 . . . . 34 SER H . 11037 1 294 . 1 1 34 34 SER CA C 13 55.087 0.400 . 1 . . . . 34 SER CA . 11037 1 295 . 1 1 34 34 SER HA H 1 4.681 0.020 . 1 . . . . 34 SER HA . 11037 1 296 . 1 1 34 34 SER CB C 13 64.207 0.400 . 1 . . . . 34 SER CB . 11037 1 297 . 1 1 34 34 SER HB2 H 1 3.594 0.020 . 1 . . . . 34 SER HB2 . 11037 1 298 . 1 1 34 34 SER C C 13 175.561 0.400 . 1 . . . . 34 SER C . 11037 1 299 . 1 1 35 35 LEU N N 15 133.515 0.400 . 1 . . . . 35 LEU N . 11037 1 300 . 1 1 35 35 LEU H H 1 8.950 0.020 . 1 . . . . 35 LEU H . 11037 1 301 . 1 1 35 35 LEU CA C 13 57.854 0.400 . 1 . . . . 35 LEU CA . 11037 1 302 . 1 1 35 35 LEU HA H 1 3.774 0.020 . 1 . . . . 35 LEU HA . 11037 1 303 . 1 1 35 35 LEU CB C 13 41.682 0.400 . 1 . . . . 35 LEU CB . 11037 1 304 . 1 1 35 35 LEU HB2 H 1 1.620 0.020 . 1 . . . . 35 LEU HB2 . 11037 1 305 . 1 1 35 35 LEU HB3 H 1 1.620 0.020 . 1 . . . . 35 LEU HB3 . 11037 1 306 . 1 1 35 35 LEU CD1 C 13 23.367 0.400 . 1 . . . . 35 LEU CD1 . 11037 1 307 . 1 1 35 35 LEU HD11 H 1 0.470 0.020 . 2 . . . . 35 LEU HD11 . 11037 1 308 . 1 1 35 35 LEU HD12 H 1 0.470 0.020 . 2 . . . . 35 LEU HD12 . 11037 1 309 . 1 1 35 35 LEU HD13 H 1 0.470 0.020 . 2 . . . . 35 LEU HD13 . 11037 1 310 . 1 1 35 35 LEU CD2 C 13 25.174 0.400 . 1 . . . . 35 LEU CD2 . 11037 1 311 . 1 1 35 35 LEU HD21 H 1 0.569 0.020 . 2 . . . . 35 LEU HD21 . 11037 1 312 . 1 1 35 35 LEU HD22 H 1 0.569 0.020 . 2 . . . . 35 LEU HD22 . 11037 1 313 . 1 1 35 35 LEU HD23 H 1 0.569 0.020 . 2 . . . . 35 LEU HD23 . 11037 1 314 . 1 1 35 35 LEU C C 13 178.516 0.400 . 1 . . . . 35 LEU C . 11037 1 315 . 1 1 36 36 GLU N N 15 119.966 0.400 . 1 . . . . 36 GLU N . 11037 1 316 . 1 1 36 36 GLU H H 1 8.644 0.020 . 1 . . . . 36 GLU H . 11037 1 317 . 1 1 36 36 GLU CA C 13 59.779 0.400 . 1 . . . . 36 GLU CA . 11037 1 318 . 1 1 36 36 GLU HA H 1 3.749 0.020 . 1 . . . . 36 GLU HA . 11037 1 319 . 1 1 36 36 GLU CB C 13 29.145 0.400 . 1 . . . . 36 GLU CB . 11037 1 320 . 1 1 36 36 GLU HB2 H 1 1.798 0.020 . 1 . . . . 36 GLU HB2 . 11037 1 321 . 1 1 36 36 GLU HB3 H 1 1.798 0.020 . 1 . . . . 36 GLU HB3 . 11037 1 322 . 1 1 36 36 GLU HG2 H 1 2.117 0.020 . 1 . . . . 36 GLU HG2 . 11037 1 323 . 1 1 36 36 GLU HG3 H 1 2.117 0.020 . 1 . . . . 36 GLU HG3 . 11037 1 324 . 1 1 36 36 GLU C C 13 178.477 0.400 . 1 . . . . 36 GLU C . 11037 1 325 . 1 1 37 37 LYS N N 15 115.524 0.400 . 1 . . . . 37 LYS N . 11037 1 326 . 1 1 37 37 LYS H H 1 7.607 0.020 . 1 . . . . 37 LYS H . 11037 1 327 . 1 1 37 37 LYS CA C 13 55.697 0.400 . 1 . . . . 37 LYS CA . 11037 1 328 . 1 1 37 37 LYS HA H 1 4.114 0.020 . 1 . . . . 37 LYS HA . 11037 1 329 . 1 1 37 37 LYS CB C 13 33.268 0.400 . 1 . . . . 37 LYS CB . 11037 1 330 . 1 1 37 37 LYS HB2 H 1 1.240 0.020 . 2 . . . . 37 LYS HB2 . 11037 1 331 . 1 1 37 37 LYS HB3 H 1 1.682 0.020 . 2 . . . . 37 LYS HB3 . 11037 1 332 . 1 1 37 37 LYS CG C 13 25.383 0.400 . 1 . . . . 37 LYS CG . 11037 1 333 . 1 1 37 37 LYS HG2 H 1 1.173 0.020 . 1 . . . . 37 LYS HG2 . 11037 1 334 . 1 1 37 37 LYS HG3 H 1 1.173 0.020 . 1 . . . . 37 LYS HG3 . 11037 1 335 . 1 1 37 37 LYS C C 13 177.139 0.400 . 1 . . . . 37 LYS C . 11037 1 336 . 1 1 38 38 GLY N N 15 112.294 0.400 . 1 . . . . 38 GLY N . 11037 1 337 . 1 1 38 38 GLY H H 1 7.685 0.020 . 1 . . . . 38 GLY H . 11037 1 338 . 1 1 38 38 GLY CA C 13 47.114 0.400 . 1 . . . . 38 GLY CA . 11037 1 339 . 1 1 38 38 GLY HA2 H 1 3.475 0.020 . 2 . . . . 38 GLY HA2 . 11037 1 340 . 1 1 38 38 GLY HA3 H 1 3.826 0.020 . 2 . . . . 38 GLY HA3 . 11037 1 341 . 1 1 38 38 GLY C C 13 173.856 0.400 . 1 . . . . 38 GLY C . 11037 1 342 . 1 1 39 39 GLU N N 15 116.782 0.400 . 1 . . . . 39 GLU N . 11037 1 343 . 1 1 39 39 GLU H H 1 7.095 0.020 . 1 . . . . 39 GLU H . 11037 1 344 . 1 1 39 39 GLU CA C 13 53.748 0.400 . 1 . . . . 39 GLU CA . 11037 1 345 . 1 1 39 39 GLU HA H 1 5.312 0.020 . 1 . . . . 39 GLU HA . 11037 1 346 . 1 1 39 39 GLU CG C 13 35.876 0.400 . 1 . . . . 39 GLU CG . 11037 1 347 . 1 1 40 40 ALA N N 15 125.042 0.400 . 1 . . . . 40 ALA N . 11037 1 348 . 1 1 40 40 ALA H H 1 9.139 0.020 . 1 . . . . 40 ALA H . 11037 1 349 . 1 1 40 40 ALA CA C 13 49.726 0.400 . 1 . . . . 40 ALA CA . 11037 1 350 . 1 1 40 40 ALA HA H 1 5.048 0.020 . 1 . . . . 40 ALA HA . 11037 1 351 . 1 1 40 40 ALA CB C 13 22.779 0.400 . 1 . . . . 40 ALA CB . 11037 1 352 . 1 1 40 40 ALA HB1 H 1 0.895 0.020 . 1 . . . . 40 ALA HB1 . 11037 1 353 . 1 1 40 40 ALA HB2 H 1 0.895 0.020 . 1 . . . . 40 ALA HB2 . 11037 1 354 . 1 1 40 40 ALA HB3 H 1 0.895 0.020 . 1 . . . . 40 ALA HB3 . 11037 1 355 . 1 1 40 40 ALA C C 13 174.173 0.400 . 1 . . . . 40 ALA C . 11037 1 356 . 1 1 41 41 LEU N N 15 125.931 0.400 . 1 . . . . 41 LEU N . 11037 1 357 . 1 1 41 41 LEU H H 1 8.876 0.020 . 1 . . . . 41 LEU H . 11037 1 358 . 1 1 41 41 LEU CA C 13 53.663 0.400 . 1 . . . . 41 LEU CA . 11037 1 359 . 1 1 41 41 LEU HA H 1 4.927 0.020 . 1 . . . . 41 LEU HA . 11037 1 360 . 1 1 41 41 LEU CB C 13 43.330 0.400 . 1 . . . . 41 LEU CB . 11037 1 361 . 1 1 41 41 LEU HB2 H 1 1.488 0.020 . 1 . . . . 41 LEU HB2 . 11037 1 362 . 1 1 41 41 LEU HB3 H 1 1.488 0.020 . 1 . . . . 41 LEU HB3 . 11037 1 363 . 1 1 41 41 LEU HD11 H 1 0.712 0.020 . 1 . . . . 41 LEU HD1 . 11037 1 364 . 1 1 41 41 LEU HD12 H 1 0.712 0.020 . 1 . . . . 41 LEU HD1 . 11037 1 365 . 1 1 41 41 LEU HD13 H 1 0.712 0.020 . 1 . . . . 41 LEU HD1 . 11037 1 366 . 1 1 41 41 LEU HD21 H 1 0.712 0.020 . 1 . . . . 41 LEU HD2 . 11037 1 367 . 1 1 41 41 LEU HD22 H 1 0.712 0.020 . 1 . . . . 41 LEU HD2 . 11037 1 368 . 1 1 41 41 LEU HD23 H 1 0.712 0.020 . 1 . . . . 41 LEU HD2 . 11037 1 369 . 1 1 41 41 LEU CD1 C 13 24.638 0.400 . 1 . . . . 41 LEU CD1 . 11037 1 370 . 1 1 41 41 LEU CD2 C 13 24.638 0.400 . 1 . . . . 41 LEU CD2 . 11037 1 371 . 1 1 41 41 LEU C C 13 176.433 0.400 . 1 . . . . 41 LEU C . 11037 1 372 . 1 1 42 42 VAL N N 15 125.467 0.400 . 1 . . . . 42 VAL N . 11037 1 373 . 1 1 42 42 VAL H H 1 8.971 0.020 . 1 . . . . 42 VAL H . 11037 1 374 . 1 1 42 42 VAL CA C 13 60.997 0.400 . 1 . . . . 42 VAL CA . 11037 1 375 . 1 1 42 42 VAL HA H 1 4.664 0.020 . 1 . . . . 42 VAL HA . 11037 1 376 . 1 1 42 42 VAL CB C 13 34.959 0.400 . 1 . . . . 42 VAL CB . 11037 1 377 . 1 1 42 42 VAL HG11 H 1 0.696 0.020 . 1 . . . . 42 VAL HG1 . 11037 1 378 . 1 1 42 42 VAL HG12 H 1 0.696 0.020 . 1 . . . . 42 VAL HG1 . 11037 1 379 . 1 1 42 42 VAL HG13 H 1 0.696 0.020 . 1 . . . . 42 VAL HG1 . 11037 1 380 . 1 1 42 42 VAL HG21 H 1 0.696 0.020 . 1 . . . . 42 VAL HG2 . 11037 1 381 . 1 1 42 42 VAL HG22 H 1 0.696 0.020 . 1 . . . . 42 VAL HG2 . 11037 1 382 . 1 1 42 42 VAL HG23 H 1 0.696 0.020 . 1 . . . . 42 VAL HG2 . 11037 1 383 . 1 1 42 42 VAL CG1 C 13 21.364 0.400 . 1 . . . . 42 VAL CG1 . 11037 1 384 . 1 1 42 42 VAL C C 13 175.036 0.400 . 1 . . . . 42 VAL C . 11037 1 385 . 1 1 43 43 GLU N N 15 129.062 0.400 . 1 . . . . 43 GLU N . 11037 1 386 . 1 1 43 43 GLU H H 1 8.787 0.020 . 1 . . . . 43 GLU H . 11037 1 387 . 1 1 43 43 GLU CA C 13 54.448 0.400 . 1 . . . . 43 GLU CA . 11037 1 388 . 1 1 43 43 GLU HA H 1 4.755 0.020 . 1 . . . . 43 GLU HA . 11037 1 389 . 1 1 43 43 GLU CB C 13 32.194 0.400 . 1 . . . . 43 GLU CB . 11037 1 390 . 1 1 43 43 GLU HB2 H 1 2.004 0.020 . 1 . . . . 43 GLU HB2 . 11037 1 391 . 1 1 43 43 GLU HB3 H 1 2.004 0.020 . 1 . . . . 43 GLU HB3 . 11037 1 392 . 1 1 43 43 GLU HG2 H 1 2.068 0.020 . 1 . . . . 43 GLU HG2 . 11037 1 393 . 1 1 43 43 GLU HG3 H 1 2.068 0.020 . 1 . . . . 43 GLU HG3 . 11037 1 394 . 1 1 43 43 GLU C C 13 175.671 0.400 . 1 . . . . 43 GLU C . 11037 1 395 . 1 1 44 44 GLY N N 15 115.627 0.400 . 1 . . . . 44 GLY N . 11037 1 396 . 1 1 44 44 GLY H H 1 8.824 0.020 . 1 . . . . 44 GLY H . 11037 1 397 . 1 1 44 44 GLY CA C 13 43.967 0.400 . 1 . . . . 44 GLY CA . 11037 1 398 . 1 1 44 44 GLY HA2 H 1 3.817 0.020 . 2 . . . . 44 GLY HA2 . 11037 1 399 . 1 1 44 44 GLY HA3 H 1 4.983 0.020 . 2 . . . . 44 GLY HA3 . 11037 1 400 . 1 1 44 44 GLY C C 13 173.649 0.400 . 1 . . . . 44 GLY C . 11037 1 401 . 1 1 45 45 THR N N 15 114.450 0.400 . 1 . . . . 45 THR N . 11037 1 402 . 1 1 45 45 THR H H 1 8.270 0.020 . 1 . . . . 45 THR H . 11037 1 403 . 1 1 45 45 THR CA C 13 60.787 0.400 . 1 . . . . 45 THR CA . 11037 1 404 . 1 1 45 45 THR HA H 1 4.309 0.020 . 1 . . . . 45 THR HA . 11037 1 405 . 1 1 45 45 THR CB C 13 68.511 0.400 . 1 . . . . 45 THR CB . 11037 1 406 . 1 1 45 45 THR HB H 1 4.338 0.020 . 1 . . . . 45 THR HB . 11037 1 407 . 1 1 45 45 THR HG21 H 1 0.991 0.020 . 1 . . . . 45 THR HG21 . 11037 1 408 . 1 1 45 45 THR HG22 H 1 0.991 0.020 . 1 . . . . 45 THR HG22 . 11037 1 409 . 1 1 45 45 THR HG23 H 1 0.991 0.020 . 1 . . . . 45 THR HG23 . 11037 1 410 . 1 1 45 45 THR C C 13 174.007 0.400 . 1 . . . . 45 THR C . 11037 1 411 . 1 1 46 46 ALA N N 15 126.121 0.400 . 1 . . . . 46 ALA N . 11037 1 412 . 1 1 46 46 ALA H H 1 7.114 0.020 . 1 . . . . 46 ALA H . 11037 1 413 . 1 1 46 46 ALA CA C 13 51.282 0.400 . 1 . . . . 46 ALA CA . 11037 1 414 . 1 1 46 46 ALA HA H 1 4.165 0.020 . 1 . . . . 46 ALA HA . 11037 1 415 . 1 1 46 46 ALA CB C 13 21.311 0.400 . 1 . . . . 46 ALA CB . 11037 1 416 . 1 1 46 46 ALA HB1 H 1 0.960 0.020 . 1 . . . . 46 ALA HB1 . 11037 1 417 . 1 1 46 46 ALA HB2 H 1 0.960 0.020 . 1 . . . . 46 ALA HB2 . 11037 1 418 . 1 1 46 46 ALA HB3 H 1 0.960 0.020 . 1 . . . . 46 ALA HB3 . 11037 1 419 . 1 1 46 46 ALA C C 13 176.160 0.400 . 1 . . . . 46 ALA C . 11037 1 420 . 1 1 47 47 ASP N N 15 124.142 0.400 . 1 . . . . 47 ASP N . 11037 1 421 . 1 1 47 47 ASP H H 1 8.373 0.020 . 1 . . . . 47 ASP H . 11037 1 422 . 1 1 47 47 ASP CA C 13 51.309 0.400 . 1 . . . . 47 ASP CA . 11037 1 423 . 1 1 47 47 ASP CB C 13 42.002 0.400 . 1 . . . . 47 ASP CB . 11037 1 424 . 1 1 47 47 ASP HB2 H 1 2.564 0.020 . 1 . . . . 47 ASP HB2 . 11037 1 425 . 1 1 47 47 ASP HB3 H 1 2.564 0.020 . 1 . . . . 47 ASP HB3 . 11037 1 426 . 1 1 48 48 PRO CA C 13 65.323 0.400 . 1 . . . . 48 PRO CA . 11037 1 427 . 1 1 48 48 PRO HA H 1 3.857 0.020 . 1 . . . . 48 PRO HA . 11037 1 428 . 1 1 48 48 PRO CB C 13 32.408 0.400 . 1 . . . . 48 PRO CB . 11037 1 429 . 1 1 48 48 PRO C C 13 178.193 0.400 . 1 . . . . 48 PRO C . 11037 1 430 . 1 1 49 49 LYS N N 15 117.181 0.400 . 1 . . . . 49 LYS N . 11037 1 431 . 1 1 49 49 LYS H H 1 7.996 0.020 . 1 . . . . 49 LYS H . 11037 1 432 . 1 1 49 49 LYS CA C 13 59.291 0.400 . 1 . . . . 49 LYS CA . 11037 1 433 . 1 1 49 49 LYS HA H 1 3.814 0.020 . 1 . . . . 49 LYS HA . 11037 1 434 . 1 1 49 49 LYS CB C 13 31.571 0.400 . 1 . . . . 49 LYS CB . 11037 1 435 . 1 1 49 49 LYS HB2 H 1 1.667 0.020 . 1 . . . . 49 LYS HB2 . 11037 1 436 . 1 1 49 49 LYS HB3 H 1 1.667 0.020 . 1 . . . . 49 LYS HB3 . 11037 1 437 . 1 1 49 49 LYS HG2 H 1 1.396 0.020 . 1 . . . . 49 LYS HG2 . 11037 1 438 . 1 1 49 49 LYS HG3 H 1 1.396 0.020 . 1 . . . . 49 LYS HG3 . 11037 1 439 . 1 1 49 49 LYS C C 13 179.346 0.400 . 1 . . . . 49 LYS C . 11037 1 440 . 1 1 50 50 ALA N N 15 123.716 0.400 . 1 . . . . 50 ALA N . 11037 1 441 . 1 1 50 50 ALA H H 1 7.284 0.020 . 1 . . . . 50 ALA H . 11037 1 442 . 1 1 50 50 ALA CA C 13 54.115 0.400 . 1 . . . . 50 ALA CA . 11037 1 443 . 1 1 50 50 ALA HA H 1 4.037 0.020 . 1 . . . . 50 ALA HA . 11037 1 444 . 1 1 50 50 ALA CB C 13 18.612 0.400 . 1 . . . . 50 ALA CB . 11037 1 445 . 1 1 50 50 ALA HB1 H 1 1.417 0.020 . 1 . . . . 50 ALA HB1 . 11037 1 446 . 1 1 50 50 ALA HB2 H 1 1.417 0.020 . 1 . . . . 50 ALA HB2 . 11037 1 447 . 1 1 50 50 ALA HB3 H 1 1.417 0.020 . 1 . . . . 50 ALA HB3 . 11037 1 448 . 1 1 50 50 ALA C C 13 180.825 0.400 . 1 . . . . 50 ALA C . 11037 1 449 . 1 1 51 51 LEU N N 15 120.039 0.400 . 1 . . . . 51 LEU N . 11037 1 450 . 1 1 51 51 LEU H H 1 7.403 0.020 . 1 . . . . 51 LEU H . 11037 1 451 . 1 1 51 51 LEU CA C 13 57.567 0.400 . 1 . . . . 51 LEU CA . 11037 1 452 . 1 1 51 51 LEU HA H 1 3.845 0.020 . 1 . . . . 51 LEU HA . 11037 1 453 . 1 1 51 51 LEU CB C 13 41.285 0.400 . 1 . . . . 51 LEU CB . 11037 1 454 . 1 1 51 51 LEU HB2 H 1 0.949 0.020 . 2 . . . . 51 LEU HB2 . 11037 1 455 . 1 1 51 51 LEU HB3 H 1 1.910 0.020 . 2 . . . . 51 LEU HB3 . 11037 1 456 . 1 1 51 51 LEU CD1 C 13 23.173 0.400 . 1 . . . . 51 LEU CD1 . 11037 1 457 . 1 1 51 51 LEU HD11 H 1 0.538 0.020 . 2 . . . . 51 LEU HD11 . 11037 1 458 . 1 1 51 51 LEU HD12 H 1 0.538 0.020 . 2 . . . . 51 LEU HD12 . 11037 1 459 . 1 1 51 51 LEU HD13 H 1 0.538 0.020 . 2 . . . . 51 LEU HD13 . 11037 1 460 . 1 1 51 51 LEU CD2 C 13 27.165 0.400 . 1 . . . . 51 LEU CD2 . 11037 1 461 . 1 1 51 51 LEU HD21 H 1 0.603 0.020 . 2 . . . . 51 LEU HD21 . 11037 1 462 . 1 1 51 51 LEU HD22 H 1 0.603 0.020 . 2 . . . . 51 LEU HD22 . 11037 1 463 . 1 1 51 51 LEU HD23 H 1 0.603 0.020 . 2 . . . . 51 LEU HD23 . 11037 1 464 . 1 1 51 51 LEU C C 13 177.422 0.400 . 1 . . . . 51 LEU C . 11037 1 465 . 1 1 52 52 VAL N N 15 118.874 0.400 . 1 . . . . 52 VAL N . 11037 1 466 . 1 1 52 52 VAL H H 1 7.453 0.020 . 1 . . . . 52 VAL H . 11037 1 467 . 1 1 52 52 VAL CA C 13 66.873 0.400 . 1 . . . . 52 VAL CA . 11037 1 468 . 1 1 52 52 VAL HA H 1 3.125 0.020 . 1 . . . . 52 VAL HA . 11037 1 469 . 1 1 52 52 VAL HB H 1 1.921 0.020 . 1 . . . . 52 VAL HB . 11037 1 470 . 1 1 52 52 VAL HG11 H 1 0.782 0.020 . 1 . . . . 52 VAL HG1 . 11037 1 471 . 1 1 52 52 VAL HG12 H 1 0.782 0.020 . 1 . . . . 52 VAL HG1 . 11037 1 472 . 1 1 52 52 VAL HG13 H 1 0.782 0.020 . 1 . . . . 52 VAL HG1 . 11037 1 473 . 1 1 52 52 VAL HG21 H 1 0.782 0.020 . 1 . . . . 52 VAL HG2 . 11037 1 474 . 1 1 52 52 VAL HG22 H 1 0.782 0.020 . 1 . . . . 52 VAL HG2 . 11037 1 475 . 1 1 52 52 VAL HG23 H 1 0.782 0.020 . 1 . . . . 52 VAL HG2 . 11037 1 476 . 1 1 52 52 VAL CG1 C 13 22.707 0.400 . 1 . . . . 52 VAL CG1 . 11037 1 477 . 1 1 52 52 VAL C C 13 177.992 0.400 . 1 . . . . 52 VAL C . 11037 1 478 . 1 1 53 53 GLN N N 15 119.676 0.400 . 1 . . . . 53 GLN N . 11037 1 479 . 1 1 53 53 GLN H H 1 7.755 0.020 . 1 . . . . 53 GLN H . 11037 1 480 . 1 1 53 53 GLN CA C 13 58.813 0.400 . 1 . . . . 53 GLN CA . 11037 1 481 . 1 1 53 53 GLN HA H 1 3.908 0.020 . 1 . . . . 53 GLN HA . 11037 1 482 . 1 1 53 53 GLN CB C 13 28.487 0.400 . 1 . . . . 53 GLN CB . 11037 1 483 . 1 1 53 53 GLN HB2 H 1 1.985 0.020 . 1 . . . . 53 GLN HB2 . 11037 1 484 . 1 1 53 53 GLN HB3 H 1 1.985 0.020 . 1 . . . . 53 GLN HB3 . 11037 1 485 . 1 1 53 53 GLN CG C 13 33.753 0.400 . 1 . . . . 53 GLN CG . 11037 1 486 . 1 1 53 53 GLN HG3 H 1 2.421 0.020 . 1 . . . . 53 GLN HG3 . 11037 1 487 . 1 1 53 53 GLN NE2 N 15 113.584 0.400 . 1 . . . . 53 GLN NE2 . 11037 1 488 . 1 1 53 53 GLN HE21 H 1 6.615 0.020 . 2 . . . . 53 GLN HE21 . 11037 1 489 . 1 1 53 53 GLN HE22 H 1 7.470 0.020 . 2 . . . . 53 GLN HE22 . 11037 1 490 . 1 1 53 53 GLN C C 13 177.729 0.400 . 1 . . . . 53 GLN C . 11037 1 491 . 1 1 54 54 ALA N N 15 121.887 0.400 . 1 . . . . 54 ALA N . 11037 1 492 . 1 1 54 54 ALA H H 1 7.569 0.020 . 1 . . . . 54 ALA H . 11037 1 493 . 1 1 54 54 ALA CA C 13 54.878 0.400 . 1 . . . . 54 ALA CA . 11037 1 494 . 1 1 54 54 ALA HA H 1 3.914 0.020 . 1 . . . . 54 ALA HA . 11037 1 495 . 1 1 54 54 ALA CB C 13 18.129 0.400 . 1 . . . . 54 ALA CB . 11037 1 496 . 1 1 54 54 ALA HB1 H 1 1.220 0.020 . 1 . . . . 54 ALA HB1 . 11037 1 497 . 1 1 54 54 ALA HB2 H 1 1.220 0.020 . 1 . . . . 54 ALA HB2 . 11037 1 498 . 1 1 54 54 ALA HB3 H 1 1.220 0.020 . 1 . . . . 54 ALA HB3 . 11037 1 499 . 1 1 54 54 ALA C C 13 180.182 0.400 . 1 . . . . 54 ALA C . 11037 1 500 . 1 1 55 55 VAL N N 15 117.814 0.400 . 1 . . . . 55 VAL N . 11037 1 501 . 1 1 55 55 VAL H H 1 7.218 0.020 . 1 . . . . 55 VAL H . 11037 1 502 . 1 1 55 55 VAL CA C 13 66.606 0.400 . 1 . . . . 55 VAL CA . 11037 1 503 . 1 1 55 55 VAL HA H 1 3.338 0.020 . 1 . . . . 55 VAL HA . 11037 1 504 . 1 1 55 55 VAL HB H 1 1.931 0.020 . 1 . . . . 55 VAL HB . 11037 1 505 . 1 1 55 55 VAL CG1 C 13 24.153 0.400 . 1 . . . . 55 VAL CG1 . 11037 1 506 . 1 1 55 55 VAL HG11 H 1 0.787 0.020 . 1 . . . . 55 VAL HG11 . 11037 1 507 . 1 1 55 55 VAL HG12 H 1 0.787 0.020 . 1 . . . . 55 VAL HG12 . 11037 1 508 . 1 1 55 55 VAL HG13 H 1 0.787 0.020 . 1 . . . . 55 VAL HG13 . 11037 1 509 . 1 1 55 55 VAL HG21 H 1 0.787 0.020 . 1 . . . . 55 VAL HG21 . 11037 1 510 . 1 1 55 55 VAL HG22 H 1 0.787 0.020 . 1 . . . . 55 VAL HG22 . 11037 1 511 . 1 1 55 55 VAL HG23 H 1 0.787 0.020 . 1 . . . . 55 VAL HG23 . 11037 1 512 . 1 1 55 55 VAL C C 13 178.277 0.400 . 1 . . . . 55 VAL C . 11037 1 513 . 1 1 56 56 GLU N N 15 122.928 0.400 . 1 . . . . 56 GLU N . 11037 1 514 . 1 1 56 56 GLU H H 1 8.305 0.020 . 1 . . . . 56 GLU H . 11037 1 515 . 1 1 56 56 GLU CA C 13 58.965 0.400 . 1 . . . . 56 GLU CA . 11037 1 516 . 1 1 56 56 GLU HA H 1 4.510 0.020 . 1 . . . . 56 GLU HA . 11037 1 517 . 1 1 56 56 GLU HB2 H 1 1.870 0.020 . 1 . . . . 56 GLU HB2 . 11037 1 518 . 1 1 56 56 GLU HG2 H 1 2.276 0.020 . 2 . . . . 56 GLU HG2 . 11037 1 519 . 1 1 56 56 GLU HG3 H 1 2.534 0.020 . 2 . . . . 56 GLU HG3 . 11037 1 520 . 1 1 56 56 GLU C C 13 182.114 0.400 . 1 . . . . 56 GLU C . 11037 1 521 . 1 1 57 57 GLU N N 15 122.586 0.400 . 1 . . . . 57 GLU N . 11037 1 522 . 1 1 57 57 GLU H H 1 8.304 0.020 . 1 . . . . 57 GLU H . 11037 1 523 . 1 1 57 57 GLU CA C 13 58.721 0.400 . 1 . . . . 57 GLU CA . 11037 1 524 . 1 1 57 57 GLU HA H 1 3.902 0.020 . 1 . . . . 57 GLU HA . 11037 1 525 . 1 1 57 57 GLU CB C 13 29.005 0.400 . 1 . . . . 57 GLU CB . 11037 1 526 . 1 1 57 57 GLU HB2 H 1 1.985 0.020 . 1 . . . . 57 GLU HB2 . 11037 1 527 . 1 1 57 57 GLU HB3 H 1 1.985 0.020 . 1 . . . . 57 GLU HB3 . 11037 1 528 . 1 1 57 57 GLU CG C 13 35.761 0.400 . 1 . . . . 57 GLU CG . 11037 1 529 . 1 1 57 57 GLU HG2 H 1 2.220 0.020 . 2 . . . . 57 GLU HG2 . 11037 1 530 . 1 1 57 57 GLU HG3 H 1 2.448 0.020 . 2 . . . . 57 GLU HG3 . 11037 1 531 . 1 1 57 57 GLU C C 13 177.939 0.400 . 1 . . . . 57 GLU C . 11037 1 532 . 1 1 58 58 GLU N N 15 117.886 0.400 . 1 . . . . 58 GLU N . 11037 1 533 . 1 1 58 58 GLU H H 1 7.099 0.020 . 1 . . . . 58 GLU H . 11037 1 534 . 1 1 58 58 GLU CA C 13 55.325 0.400 . 1 . . . . 58 GLU CA . 11037 1 535 . 1 1 58 58 GLU HA H 1 4.212 0.020 . 1 . . . . 58 GLU HA . 11037 1 536 . 1 1 58 58 GLU CB C 13 29.185 0.400 . 1 . . . . 58 GLU CB . 11037 1 537 . 1 1 58 58 GLU HB2 H 1 1.965 0.020 . 2 . . . . 58 GLU HB2 . 11037 1 538 . 1 1 58 58 GLU HB3 H 1 2.397 0.020 . 2 . . . . 58 GLU HB3 . 11037 1 539 . 1 1 58 58 GLU HG2 H 1 2.225 0.020 . 1 . . . . 58 GLU HG2 . 11037 1 540 . 1 1 58 58 GLU HG3 H 1 2.225 0.020 . 1 . . . . 58 GLU HG3 . 11037 1 541 . 1 1 58 58 GLU C C 13 175.858 0.400 . 1 . . . . 58 GLU C . 11037 1 542 . 1 1 59 59 GLY N N 15 106.193 0.400 . 1 . . . . 59 GLY N . 11037 1 543 . 1 1 59 59 GLY H H 1 7.633 0.020 . 1 . . . . 59 GLY H . 11037 1 544 . 1 1 59 59 GLY CA C 13 44.183 0.400 . 1 . . . . 59 GLY CA . 11037 1 545 . 1 1 59 59 GLY HA2 H 1 3.388 0.020 . 2 . . . . 59 GLY HA2 . 11037 1 546 . 1 1 59 59 GLY HA3 H 1 3.862 0.020 . 2 . . . . 59 GLY HA3 . 11037 1 547 . 1 1 59 59 GLY C C 13 173.501 0.400 . 1 . . . . 59 GLY C . 11037 1 548 . 1 1 60 60 TYR N N 15 121.476 0.400 . 1 . . . . 60 TYR N . 11037 1 549 . 1 1 60 60 TYR H H 1 6.990 0.020 . 1 . . . . 60 TYR H . 11037 1 550 . 1 1 60 60 TYR CA C 13 23.573 0.400 . 1 . . . . 60 TYR CA . 11037 1 551 . 1 1 60 60 TYR HA H 1 4.510 0.020 . 1 . . . . 60 TYR HA . 11037 1 552 . 1 1 60 60 TYR CB C 13 39.363 0.400 . 1 . . . . 60 TYR CB . 11037 1 553 . 1 1 60 60 TYR HB2 H 1 2.149 0.020 . 2 . . . . 60 TYR HB2 . 11037 1 554 . 1 1 60 60 TYR HB3 H 1 3.008 0.020 . 2 . . . . 60 TYR HB3 . 11037 1 555 . 1 1 60 60 TYR CD1 C 13 132.624 0.400 . 1 . . . . 60 TYR CD1 . 11037 1 556 . 1 1 60 60 TYR HD1 H 1 6.624 0.020 . 1 . . . . 60 TYR HD1 . 11037 1 557 . 1 1 60 60 TYR HE1 H 1 6.654 0.020 . 1 . . . . 60 TYR HE1 . 11037 1 558 . 1 1 60 60 TYR HE2 H 1 6.654 0.020 . 1 . . . . 60 TYR HE2 . 11037 1 559 . 1 1 60 60 TYR HD2 H 1 6.624 0.020 . 1 . . . . 60 TYR HD2 . 11037 1 560 . 1 1 60 60 TYR C C 13 173.323 0.400 . 1 . . . . 60 TYR C . 11037 1 561 . 1 1 61 61 LYS N N 15 121.259 0.400 . 1 . . . . 61 LYS N . 11037 1 562 . 1 1 61 61 LYS H H 1 7.663 0.020 . 1 . . . . 61 LYS H . 11037 1 563 . 1 1 61 61 LYS CA C 13 22.056 0.400 . 1 . . . . 61 LYS CA . 11037 1 564 . 1 1 61 61 LYS HA H 1 4.552 0.020 . 1 . . . . 61 LYS HA . 11037 1 565 . 1 1 61 61 LYS CB C 13 34.445 0.400 . 1 . . . . 61 LYS CB . 11037 1 566 . 1 1 61 61 LYS C C 13 175.300 0.400 . 1 . . . . 61 LYS C . 11037 1 567 . 1 1 62 62 ALA N N 15 126.539 0.400 . 1 . . . . 62 ALA N . 11037 1 568 . 1 1 62 62 ALA H H 1 8.817 0.020 . 1 . . . . 62 ALA H . 11037 1 569 . 1 1 62 62 ALA CA C 13 17.007 0.400 . 1 . . . . 62 ALA CA . 11037 1 570 . 1 1 62 62 ALA HA H 1 5.632 0.020 . 1 . . . . 62 ALA HA . 11037 1 571 . 1 1 62 62 ALA CB C 13 23.960 0.400 . 1 . . . . 62 ALA CB . 11037 1 572 . 1 1 62 62 ALA HB1 H 1 1.186 0.020 . 1 . . . . 62 ALA HB1 . 11037 1 573 . 1 1 62 62 ALA HB2 H 1 1.186 0.020 . 1 . . . . 62 ALA HB2 . 11037 1 574 . 1 1 62 62 ALA HB3 H 1 1.186 0.020 . 1 . . . . 62 ALA HB3 . 11037 1 575 . 1 1 62 62 ALA C C 13 175.418 0.400 . 1 . . . . 62 ALA C . 11037 1 576 . 1 1 63 63 GLU N N 15 118.233 0.400 . 1 . . . . 63 GLU N . 11037 1 577 . 1 1 63 63 GLU H H 1 8.201 0.020 . 1 . . . . 63 GLU H . 11037 1 578 . 1 1 63 63 GLU CA C 13 21.289 0.400 . 1 . . . . 63 GLU CA . 11037 1 579 . 1 1 63 63 GLU HA H 1 4.465 0.020 . 1 . . . . 63 GLU HA . 11037 1 580 . 1 1 63 63 GLU CB C 13 33.446 0.400 . 1 . . . . 63 GLU CB . 11037 1 581 . 1 1 63 63 GLU HB2 H 1 1.834 0.020 . 1 . . . . 63 GLU HB2 . 11037 1 582 . 1 1 63 63 GLU HB3 H 1 1.834 0.020 . 1 . . . . 63 GLU HB3 . 11037 1 583 . 1 1 63 63 GLU CG C 13 35.881 0.400 . 1 . . . . 63 GLU CG . 11037 1 584 . 1 1 63 63 GLU HG2 H 1 2.075 0.020 . 1 . . . . 63 GLU HG2 . 11037 1 585 . 1 1 63 63 GLU HG3 H 1 2.075 0.020 . 1 . . . . 63 GLU HG3 . 11037 1 586 . 1 1 63 63 GLU C C 13 174.573 0.400 . 1 . . . . 63 GLU C . 11037 1 587 . 1 1 64 64 VAL N N 15 126.338 0.400 . 1 . . . . 64 VAL N . 11037 1 588 . 1 1 64 64 VAL H H 1 8.737 0.020 . 1 . . . . 64 VAL H . 11037 1 589 . 1 1 64 64 VAL CA C 13 30.448 0.400 . 1 . . . . 64 VAL CA . 11037 1 590 . 1 1 64 64 VAL HA H 1 3.954 0.020 . 1 . . . . 64 VAL HA . 11037 1 591 . 1 1 64 64 VAL CB C 13 31.947 0.400 . 1 . . . . 64 VAL CB . 11037 1 592 . 1 1 64 64 VAL CG1 C 13 21.973 0.400 . 1 . . . . 64 VAL CG1 . 11037 1 593 . 1 1 64 64 VAL HG11 H 1 0.791 0.020 . 2 . . . . 64 VAL HG11 . 11037 1 594 . 1 1 64 64 VAL HG12 H 1 0.791 0.020 . 2 . . . . 64 VAL HG12 . 11037 1 595 . 1 1 64 64 VAL HG13 H 1 0.791 0.020 . 2 . . . . 64 VAL HG13 . 11037 1 596 . 1 1 64 64 VAL CG2 C 13 21.263 0.400 . 1 . . . . 64 VAL CG2 . 11037 1 597 . 1 1 64 64 VAL HG21 H 1 0.847 0.020 . 2 . . . . 64 VAL HG21 . 11037 1 598 . 1 1 64 64 VAL HG22 H 1 0.847 0.020 . 2 . . . . 64 VAL HG22 . 11037 1 599 . 1 1 64 64 VAL HG23 H 1 0.847 0.020 . 2 . . . . 64 VAL HG23 . 11037 1 600 . 1 1 64 64 VAL C C 13 175.911 0.400 . 1 . . . . 64 VAL C . 11037 1 601 . 1 1 65 65 LEU N N 15 132.386 0.400 . 1 . . . . 65 LEU N . 11037 1 602 . 1 1 65 65 LEU H H 1 8.602 0.020 . 1 . . . . 65 LEU H . 11037 1 603 . 1 1 65 65 LEU CA C 13 21.296 0.400 . 1 . . . . 65 LEU CA . 11037 1 604 . 1 1 65 65 LEU HA H 1 4.389 0.020 . 1 . . . . 65 LEU HA . 11037 1 605 . 1 1 65 65 LEU CB C 13 42.617 0.400 . 1 . . . . 65 LEU CB . 11037 1 606 . 1 1 65 65 LEU HB2 H 1 1.437 0.020 . 1 . . . . 65 LEU HB2 . 11037 1 607 . 1 1 65 65 LEU HB3 H 1 1.437 0.020 . 1 . . . . 65 LEU HB3 . 11037 1 608 . 1 1 65 65 LEU CD1 C 13 22.936 0.400 . 1 . . . . 65 LEU CD1 . 11037 1 609 . 1 1 65 65 LEU HD11 H 1 0.729 0.020 . 2 . . . . 65 LEU HD11 . 11037 1 610 . 1 1 65 65 LEU HD12 H 1 0.729 0.020 . 2 . . . . 65 LEU HD12 . 11037 1 611 . 1 1 65 65 LEU HD13 H 1 0.729 0.020 . 2 . . . . 65 LEU HD13 . 11037 1 612 . 1 1 65 65 LEU CD2 C 13 25.179 0.400 . 1 . . . . 65 LEU CD2 . 11037 1 613 . 1 1 65 65 LEU HD21 H 1 0.742 0.020 . 2 . . . . 65 LEU HD21 . 11037 1 614 . 1 1 65 65 LEU HD22 H 1 0.742 0.020 . 2 . . . . 65 LEU HD22 . 11037 1 615 . 1 1 65 65 LEU HD23 H 1 0.742 0.020 . 2 . . . . 65 LEU HD23 . 11037 1 616 . 1 1 65 65 LEU C C 13 175.334 0.400 . 1 . . . . 65 LEU C . 11037 1 617 . 1 1 66 66 ALA N N 15 132.339 0.400 . 1 . . . . 66 ALA N . 11037 1 618 . 1 1 66 66 ALA H H 1 7.799 0.020 . 1 . . . . 66 ALA H . 11037 1 619 . 1 1 66 66 ALA CA C 13 20.565 0.400 . 1 . . . . 66 ALA CA . 11037 1 620 . 1 1 66 66 ALA HA H 1 4.001 0.020 . 1 . . . . 66 ALA HA . 11037 1 621 . 1 1 66 66 ALA CB C 13 20.206 0.400 . 1 . . . . 66 ALA CB . 11037 1 622 . 1 1 66 66 ALA HB1 H 1 1.185 0.020 . 1 . . . . 66 ALA HB1 . 11037 1 623 . 1 1 66 66 ALA HB2 H 1 1.185 0.020 . 1 . . . . 66 ALA HB2 . 11037 1 624 . 1 1 66 66 ALA HB3 H 1 1.185 0.020 . 1 . . . . 66 ALA HB3 . 11037 1 625 . 1 1 66 66 ALA C C 13 182.224 0.400 . 1 . . . . 66 ALA C . 11037 1 stop_ save_