data_16207 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16207 _Entry.Title ; NmerA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-03-10 _Entry.Accession_date 2009-03-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details '1H, 15N, 13C chemical shifts of NmerA, the N-terminal domain of MerA' _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 Volker Doetsch . . . 16207 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16207 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 173 16207 '15N chemical shifts' 62 16207 '1H chemical shifts' 444 16207 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 3 . . 2010-10-14 2009-03-10 update BMRB 'update entry citation' 16207 2 . . 2010-09-16 2009-03-10 update BMRB 'update entry citation' 16207 1 . . 2010-09-10 2009-03-10 original author 'original release' 16207 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16208 'NmerA holo form (complex with Mercury ion)' 16207 PDB 2KT2 'BMRB Entry Tracking System' 16207 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16207 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20828160 _Citation.Full_citation . _Citation.Title 'NmerA of Tn501 Mercuric Ion Reductase: Structural Modulation of the pK(a) Values of the Metal Binding Cysteine Thiols .' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 49 _Citation.Journal_issue 41 _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 8988 _Citation.Page_last 8998 _Citation.Year 2010 _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 Richard Ledwidge . . . 16207 1 2 Baoyu Hong . . . 16207 1 3 Volker Dotsch . . . 16207 1 4 Susan Miller . M. . 16207 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16207 _Assembly.ID 1 _Assembly.Name NmerA _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 NmerA 1 $NmerA A . yes native no no . . . 16207 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NmerA _Entity.Sf_category entity _Entity.Sf_framecode NmerA _Entity.Entry_ID 16207 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NmerA _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 ; MTHLKITGMTCDSCAAHVKE ALEKVPGVQSALVSYPKGTA QLAIVPGTSPDALTAAVAGL GYKATLADA ; _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 69 _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16208 . NmerA . . . . . 100.00 69 100.00 100.00 1.31e-39 . . . . 16207 1 2 no PDB 2KT2 . "Structure Of Nmera, The N-Terminal Hma Domain Of Tn501 Mercuric Reductase" . . . . . 100.00 69 100.00 100.00 1.31e-39 . . . . 16207 1 3 no PDB 2KT3 . "Structure Of Hg-Nmera, Hg(Ii) Complex Of The N-Terminal Domain Of Tn501 Mercuric Reductase" . . . . . 100.00 69 100.00 100.00 1.31e-39 . . . . 16207 1 4 no DBJ BAQ41837 . "mercuric reductase [Pseudomonas aeruginosa]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 5 no DBJ GAA19190 . "mercuric reductase MerA [Pseudomonas aeruginosa NCMG1179]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 6 no DBJ GAP34039 . "mercuric ion reductase [Ideonella sp. 201-F6]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 7 no EMBL CAA77323 . "merA protein (mercuric reductase) [Pseudomonas aeruginosa]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 8 no EMBL CAD10787 . "putative mercuric reductase [Pseudomonas putida]" . . . . . 100.00 527 100.00 100.00 4.64e-37 . . . . 16207 1 9 no EMBL CAD97551 . "mercuric reductase [uncultured bacterium]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 10 no EMBL CAI11285 . "mercuric-ion reductase fad flavoprotein [Cupriavidus metallidurans CH34]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 11 no EMBL CAI30249 . "hypothetical mercuric reductase MerA [Cupriavidus metallidurans CH34]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 12 no GB AAC38220 . "MerA [Pseudomonas stutzeri]" . . . . . 100.00 561 97.10 98.55 1.16e-35 . . . . 16207 1 13 no GB AAK18580 . "Tn501, mercuric reductase [Shigella flexneri 5a str. M90T]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 14 no GB AAR31066 . "mercury reductase [Ralstonia eutropha JMP134]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 15 no GB AAZ65793 . "Mercuric reductase MerA [Ralstonia eutropha JMP134]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 16 no GB ABF13033 . "mercuric reductase involved in Hg(II) resistance,MerA from Tn4380 [Cupriavidus metallidurans CH34]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 17 no REF NP_085424 . "Tn501, mercuric reductase [Shigella flexneri 5a str. M90T]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 18 no REF WP_003156770 . "MULTISPECIES: mercuric reductase [Proteobacteria]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 19 no REF WP_003158917 . "MULTISPECIES: mercuric reductase [Bacteria]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 20 no REF WP_005413388 . "Mercuric ion reductase [Stenotrophomonas maltophilia]" . . . . . 100.00 561 100.00 100.00 7.99e-37 . . . . 16207 1 21 no REF WP_011514825 . "MULTISPECIES: mercuric reductase [Burkholderiaceae]" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 1 22 no SP P00392 . "RecName: Full=Mercuric reductase; AltName: Full=Hg(II) reductase" . . . . . 100.00 561 100.00 100.00 7.68e-37 . . . . 16207 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 . 16207 1 2 . THR . 16207 1 3 . HIS . 16207 1 4 . LEU . 16207 1 5 . LYS . 16207 1 6 . ILE . 16207 1 7 . THR . 16207 1 8 . GLY . 16207 1 9 . MET . 16207 1 10 . THR . 16207 1 11 . CYS . 16207 1 12 . ASP . 16207 1 13 . SER . 16207 1 14 . CYS . 16207 1 15 . ALA . 16207 1 16 . ALA . 16207 1 17 . HIS . 16207 1 18 . VAL . 16207 1 19 . LYS . 16207 1 20 . GLU . 16207 1 21 . ALA . 16207 1 22 . LEU . 16207 1 23 . GLU . 16207 1 24 . LYS . 16207 1 25 . VAL . 16207 1 26 . PRO . 16207 1 27 . GLY . 16207 1 28 . VAL . 16207 1 29 . GLN . 16207 1 30 . SER . 16207 1 31 . ALA . 16207 1 32 . LEU . 16207 1 33 . VAL . 16207 1 34 . SER . 16207 1 35 . TYR . 16207 1 36 . PRO . 16207 1 37 . LYS . 16207 1 38 . GLY . 16207 1 39 . THR . 16207 1 40 . ALA . 16207 1 41 . GLN . 16207 1 42 . LEU . 16207 1 43 . ALA . 16207 1 44 . ILE . 16207 1 45 . VAL . 16207 1 46 . PRO . 16207 1 47 . GLY . 16207 1 48 . THR . 16207 1 49 . SER . 16207 1 50 . PRO . 16207 1 51 . ASP . 16207 1 52 . ALA . 16207 1 53 . LEU . 16207 1 54 . THR . 16207 1 55 . ALA . 16207 1 56 . ALA . 16207 1 57 . VAL . 16207 1 58 . ALA . 16207 1 59 . GLY . 16207 1 60 . LEU . 16207 1 61 . GLY . 16207 1 62 . TYR . 16207 1 63 . LYS . 16207 1 64 . ALA . 16207 1 65 . THR . 16207 1 66 . LEU . 16207 1 67 . ALA . 16207 1 68 . ASP . 16207 1 69 . ALA . 16207 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 16207 1 . THR 2 2 16207 1 . HIS 3 3 16207 1 . LEU 4 4 16207 1 . LYS 5 5 16207 1 . ILE 6 6 16207 1 . THR 7 7 16207 1 . GLY 8 8 16207 1 . MET 9 9 16207 1 . THR 10 10 16207 1 . CYS 11 11 16207 1 . ASP 12 12 16207 1 . SER 13 13 16207 1 . CYS 14 14 16207 1 . ALA 15 15 16207 1 . ALA 16 16 16207 1 . HIS 17 17 16207 1 . VAL 18 18 16207 1 . LYS 19 19 16207 1 . GLU 20 20 16207 1 . ALA 21 21 16207 1 . LEU 22 22 16207 1 . GLU 23 23 16207 1 . LYS 24 24 16207 1 . VAL 25 25 16207 1 . PRO 26 26 16207 1 . GLY 27 27 16207 1 . VAL 28 28 16207 1 . GLN 29 29 16207 1 . SER 30 30 16207 1 . ALA 31 31 16207 1 . LEU 32 32 16207 1 . VAL 33 33 16207 1 . SER 34 34 16207 1 . TYR 35 35 16207 1 . PRO 36 36 16207 1 . LYS 37 37 16207 1 . GLY 38 38 16207 1 . THR 39 39 16207 1 . ALA 40 40 16207 1 . GLN 41 41 16207 1 . LEU 42 42 16207 1 . ALA 43 43 16207 1 . ILE 44 44 16207 1 . VAL 45 45 16207 1 . PRO 46 46 16207 1 . GLY 47 47 16207 1 . THR 48 48 16207 1 . SER 49 49 16207 1 . PRO 50 50 16207 1 . ASP 51 51 16207 1 . ALA 52 52 16207 1 . LEU 53 53 16207 1 . THR 54 54 16207 1 . ALA 55 55 16207 1 . ALA 56 56 16207 1 . VAL 57 57 16207 1 . ALA 58 58 16207 1 . GLY 59 59 16207 1 . LEU 60 60 16207 1 . GLY 61 61 16207 1 . TYR 62 62 16207 1 . LYS 63 63 16207 1 . ALA 64 64 16207 1 . THR 65 65 16207 1 . LEU 66 66 16207 1 . ALA 67 67 16207 1 . ASP 68 68 16207 1 . ALA 69 69 16207 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 16207 _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 $NmerA . . organism . Tn501 . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16207 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 16207 _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 $NmerA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pet21 . . . . . . 16207 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16207 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'phosphate buffer pH 6.7, 1 mM NmerA' _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 NmerA '[U-100% 13C; U-100% 15N]' . . 1 $NmerA . . 1 . . mM . . . . 16207 1 2 'phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 16207 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 16207 _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' 50 . mM 16207 1 pH 6.7 . pH 16207 1 pressure 1 . atm 16207 1 temperature 298 . K 16207 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16207 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16207 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16207 1 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 16207 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16207 _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 . 500 . . . 16207 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 16207 _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 . . . . . . . . . . . . . . . . 16207 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16207 1 3 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16207 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 16207 _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 0.251 . . . . . . . . . 16207 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 16207 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101 . . . . . . . . . 16207 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 16207 _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' . . . 16207 1 2 '3D HNCA' . . . 16207 1 3 '3D HCCH-TOCSY' . . . 16207 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 THR HA H 1 4.530 0.020 . 1 . . . . 2 THR HA . 16207 1 2 . 1 1 2 2 THR HB H 1 3.734 0.020 . 1 . . . . 2 THR HB . 16207 1 3 . 1 1 2 2 THR HG21 H 1 1.086 0.020 . 1 . . . . 2 THR HG21 . 16207 1 4 . 1 1 2 2 THR HG22 H 1 1.086 0.020 . 1 . . . . 2 THR HG22 . 16207 1 5 . 1 1 2 2 THR HG23 H 1 1.086 0.020 . 1 . . . . 2 THR HG23 . 16207 1 6 . 1 1 3 3 HIS H H 1 9.036 0.020 . 1 . . . . 3 HIS H . 16207 1 7 . 1 1 3 3 HIS HA H 1 5.346 0.020 . 1 . . . . 3 HIS HA . 16207 1 8 . 1 1 3 3 HIS HB2 H 1 3.049 0.020 . 2 . . . . 3 HIS HB2 . 16207 1 9 . 1 1 3 3 HIS HB3 H 1 2.952 0.020 . 2 . . . . 3 HIS HB3 . 16207 1 10 . 1 1 3 3 HIS CA C 13 52.961 0.400 . 1 . . . . 3 HIS CA . 16207 1 11 . 1 1 3 3 HIS CB C 13 30.460 0.400 . 1 . . . . 3 HIS CB . 16207 1 12 . 1 1 3 3 HIS N N 15 122.778 0.400 . 1 . . . . 3 HIS N . 16207 1 13 . 1 1 4 4 LEU H H 1 8.924 0.020 . 1 . . . . 4 LEU H . 16207 1 14 . 1 1 4 4 LEU HA H 1 5.183 0.020 . 1 . . . . 4 LEU HA . 16207 1 15 . 1 1 4 4 LEU HB2 H 1 1.420 0.020 . 2 . . . . 4 LEU HB2 . 16207 1 16 . 1 1 4 4 LEU HB3 H 1 1.215 0.020 . 2 . . . . 4 LEU HB3 . 16207 1 17 . 1 1 4 4 LEU HD11 H 1 0.562 0.020 . 2 . . . . 4 LEU HD11 . 16207 1 18 . 1 1 4 4 LEU HD12 H 1 0.562 0.020 . 2 . . . . 4 LEU HD12 . 16207 1 19 . 1 1 4 4 LEU HD13 H 1 0.562 0.020 . 2 . . . . 4 LEU HD13 . 16207 1 20 . 1 1 4 4 LEU HD21 H 1 0.608 0.020 . 2 . . . . 4 LEU HD21 . 16207 1 21 . 1 1 4 4 LEU HD22 H 1 0.608 0.020 . 2 . . . . 4 LEU HD22 . 16207 1 22 . 1 1 4 4 LEU HD23 H 1 0.608 0.020 . 2 . . . . 4 LEU HD23 . 16207 1 23 . 1 1 4 4 LEU HG H 1 1.409 0.020 . 1 . . . . 4 LEU HG . 16207 1 24 . 1 1 4 4 LEU CA C 13 51.086 0.400 . 1 . . . . 4 LEU CA . 16207 1 25 . 1 1 4 4 LEU CB C 13 43.586 0.400 . 1 . . . . 4 LEU CB . 16207 1 26 . 1 1 4 4 LEU CD1 C 13 23.897 0.400 . 1 . . . . 4 LEU CD1 . 16207 1 27 . 1 1 4 4 LEU CD2 C 13 22.021 0.400 . 1 . . . . 4 LEU CD2 . 16207 1 28 . 1 1 4 4 LEU CG C 13 24.834 0.400 . 1 . . . . 4 LEU CG . 16207 1 29 . 1 1 4 4 LEU N N 15 115.752 0.400 . 1 . . . . 4 LEU N . 16207 1 30 . 1 1 5 5 LYS H H 1 8.996 0.020 . 1 . . . . 5 LYS H . 16207 1 31 . 1 1 5 5 LYS HA H 1 4.709 0.020 . 1 . . . . 5 LYS HA . 16207 1 32 . 1 1 5 5 LYS HB2 H 1 1.756 0.020 . 2 . . . . 5 LYS HB2 . 16207 1 33 . 1 1 5 5 LYS HB3 H 1 1.566 0.020 . 2 . . . . 5 LYS HB3 . 16207 1 34 . 1 1 5 5 LYS HD2 H 1 1.693 0.020 . 1 . . . . 5 LYS HD2 . 16207 1 35 . 1 1 5 5 LYS HD3 H 1 1.693 0.020 . 1 . . . . 5 LYS HD3 . 16207 1 36 . 1 1 5 5 LYS HE2 H 1 2.885 0.020 . 1 . . . . 5 LYS HE2 . 16207 1 37 . 1 1 5 5 LYS HE3 H 1 2.885 0.020 . 1 . . . . 5 LYS HE3 . 16207 1 38 . 1 1 5 5 LYS HG2 H 1 1.261 0.020 . 1 . . . . 5 LYS HG2 . 16207 1 39 . 1 1 5 5 LYS HG3 H 1 1.261 0.020 . 1 . . . . 5 LYS HG3 . 16207 1 40 . 1 1 5 5 LYS CA C 13 53.899 0.400 . 1 . . . . 5 LYS CA . 16207 1 41 . 1 1 5 5 LYS CB C 13 31.397 0.400 . 1 . . . . 5 LYS CB . 16207 1 42 . 1 1 5 5 LYS CG C 13 12.109 0.400 . 1 . . . . 5 LYS CG . 16207 1 43 . 1 1 5 5 LYS N N 15 119.832 0.400 . 1 . . . . 5 LYS N . 16207 1 44 . 1 1 6 6 ILE H H 1 8.586 0.020 . 1 . . . . 6 ILE H . 16207 1 45 . 1 1 6 6 ILE HA H 1 5.052 0.020 . 1 . . . . 6 ILE HA . 16207 1 46 . 1 1 6 6 ILE HB H 1 1.256 0.020 . 1 . . . . 6 ILE HB . 16207 1 47 . 1 1 6 6 ILE HD11 H 1 0.641 0.020 . 1 . . . . 6 ILE HD11 . 16207 1 48 . 1 1 6 6 ILE HD12 H 1 0.641 0.020 . 1 . . . . 6 ILE HD12 . 16207 1 49 . 1 1 6 6 ILE HD13 H 1 0.641 0.020 . 1 . . . . 6 ILE HD13 . 16207 1 50 . 1 1 6 6 ILE HG12 H 1 1.272 0.020 . 1 . . . . 6 ILE HG12 . 16207 1 51 . 1 1 6 6 ILE HG13 H 1 1.272 0.020 . 1 . . . . 6 ILE HG13 . 16207 1 52 . 1 1 6 6 ILE HG21 H 1 0.840 0.020 . 1 . . . . 6 ILE HG21 . 16207 1 53 . 1 1 6 6 ILE HG22 H 1 0.840 0.020 . 1 . . . . 6 ILE HG22 . 16207 1 54 . 1 1 6 6 ILE HG23 H 1 0.840 0.020 . 1 . . . . 6 ILE HG23 . 16207 1 55 . 1 1 6 6 ILE CA C 13 56.712 0.400 . 1 . . . . 6 ILE CA . 16207 1 56 . 1 1 6 6 ILE CB C 13 38.898 0.400 . 1 . . . . 6 ILE CB . 16207 1 57 . 1 1 6 6 ILE CD1 C 13 15.459 0.400 . 1 . . . . 6 ILE CD1 . 16207 1 58 . 1 1 6 6 ILE CG1 C 13 25.772 0.400 . 1 . . . . 6 ILE CG1 . 16207 1 59 . 1 1 6 6 ILE N N 15 121.645 0.400 . 1 . . . . 6 ILE N . 16207 1 60 . 1 1 7 7 THR H H 1 9.275 0.020 . 1 . . . . 7 THR H . 16207 1 61 . 1 1 7 7 THR HA H 1 4.604 0.020 . 1 . . . . 7 THR HA . 16207 1 62 . 1 1 7 7 THR HB H 1 4.020 0.020 . 1 . . . . 7 THR HB . 16207 1 63 . 1 1 7 7 THR HG1 H 1 8.948 0.020 . 1 . . . . 7 THR HG1 . 16207 1 64 . 1 1 7 7 THR HG21 H 1 1.110 0.020 . 1 . . . . 7 THR HG21 . 16207 1 65 . 1 1 7 7 THR HG22 H 1 1.110 0.020 . 1 . . . . 7 THR HG22 . 16207 1 66 . 1 1 7 7 THR HG23 H 1 1.110 0.020 . 1 . . . . 7 THR HG23 . 16207 1 67 . 1 1 7 7 THR CA C 13 58.587 0.400 . 1 . . . . 7 THR CA . 16207 1 68 . 1 1 7 7 THR CG2 C 13 19.209 0.400 . 1 . . . . 7 THR CG2 . 16207 1 69 . 1 1 7 7 THR N N 15 118.925 0.400 . 1 . . . . 7 THR N . 16207 1 70 . 1 1 8 8 GLY H H 1 8.659 0.020 . 1 . . . . 8 GLY H . 16207 1 71 . 1 1 8 8 GLY HA2 H 1 4.652 0.020 . 2 . . . . 8 GLY HA2 . 16207 1 72 . 1 1 8 8 GLY HA3 H 1 3.601 0.020 . 2 . . . . 8 GLY HA3 . 16207 1 73 . 1 1 8 8 GLY CA C 13 42.648 0.400 . 1 . . . . 8 GLY CA . 16207 1 74 . 1 1 8 8 GLY N N 15 106.687 0.400 . 1 . . . . 8 GLY N . 16207 1 75 . 1 1 9 9 MET H H 1 8.565 0.020 . 1 . . . . 9 MET H . 16207 1 76 . 1 1 9 9 MET HA H 1 4.050 0.020 . 1 . . . . 9 MET HA . 16207 1 77 . 1 1 9 9 MET HB2 H 1 2.519 0.020 . 2 . . . . 9 MET HB2 . 16207 1 78 . 1 1 9 9 MET HB3 H 1 1.544 0.020 . 2 . . . . 9 MET HB3 . 16207 1 79 . 1 1 9 9 MET HG2 H 1 1.988 0.020 . 2 . . . . 9 MET HG2 . 16207 1 80 . 1 1 9 9 MET HG3 H 1 1.090 0.020 . 2 . . . . 9 MET HG3 . 16207 1 81 . 1 1 9 9 MET CA C 13 55.774 0.400 . 1 . . . . 9 MET CA . 16207 1 82 . 1 1 9 9 MET CB C 13 33.272 0.400 . 1 . . . . 9 MET CB . 16207 1 83 . 1 1 9 9 MET CG C 13 29.522 0.400 . 1 . . . . 9 MET CG . 16207 1 84 . 1 1 9 9 MET N N 15 114.619 0.400 . 1 . . . . 9 MET N . 16207 1 85 . 1 1 10 10 THR H H 1 8.518 0.020 . 1 . . . . 10 THR H . 16207 1 86 . 1 1 10 10 THR HA H 1 4.462 0.020 . 1 . . . . 10 THR HA . 16207 1 87 . 1 1 10 10 THR HB H 1 4.318 0.020 . 1 . . . . 10 THR HB . 16207 1 88 . 1 1 10 10 THR HG21 H 1 1.142 0.020 . 1 . . . . 10 THR HG21 . 16207 1 89 . 1 1 10 10 THR HG22 H 1 1.142 0.020 . 1 . . . . 10 THR HG22 . 16207 1 90 . 1 1 10 10 THR HG23 H 1 1.142 0.020 . 1 . . . . 10 THR HG23 . 16207 1 91 . 1 1 10 10 THR CA C 13 59.524 0.400 . 1 . . . . 10 THR CA . 16207 1 92 . 1 1 10 10 THR CG2 C 13 19.209 0.400 . 1 . . . . 10 THR CG2 . 16207 1 93 . 1 1 10 10 THR N N 15 108.953 0.400 . 1 . . . . 10 THR N . 16207 1 94 . 1 1 11 11 CYS H H 1 7.212 0.020 . 1 . . . . 11 CYS H . 16207 1 95 . 1 1 11 11 CYS HA H 1 3.687 0.020 . 1 . . . . 11 CYS HA . 16207 1 96 . 1 1 11 11 CYS HB2 H 1 3.198 0.020 . 2 . . . . 11 CYS HB2 . 16207 1 97 . 1 1 11 11 CYS HB3 H 1 2.759 0.020 . 2 . . . . 11 CYS HB3 . 16207 1 98 . 1 1 11 11 CYS CA C 13 53.899 0.400 . 1 . . . . 11 CYS CA . 16207 1 99 . 1 1 11 11 CYS CB C 13 27.647 0.400 . 1 . . . . 11 CYS CB . 16207 1 100 . 1 1 11 11 CYS N N 15 111.220 0.400 . 1 . . . . 11 CYS N . 16207 1 101 . 1 1 12 12 ASP H H 1 8.564 0.020 . 1 . . . . 12 ASP H . 16207 1 102 . 1 1 12 12 ASP HA H 1 4.196 0.020 . 1 . . . . 12 ASP HA . 16207 1 103 . 1 1 12 12 ASP HB2 H 1 3.350 0.020 . 1 . . . . 12 ASP HB2 . 16207 1 104 . 1 1 12 12 ASP HB3 H 1 3.350 0.020 . 1 . . . . 12 ASP HB3 . 16207 1 105 . 1 1 12 12 ASP CA C 13 55.774 0.400 . 1 . . . . 12 ASP CA . 16207 1 106 . 1 1 12 12 ASP N N 15 116.432 0.400 . 1 . . . . 12 ASP N . 16207 1 107 . 1 1 13 13 SER HA H 1 4.192 0.020 . 1 . . . . 13 SER HA . 16207 1 108 . 1 1 13 13 SER HB2 H 1 3.875 0.020 . 1 . . . . 13 SER HB2 . 16207 1 109 . 1 1 13 13 SER HB3 H 1 3.875 0.020 . 1 . . . . 13 SER HB3 . 16207 1 110 . 1 1 14 14 CYS H H 1 7.595 0.020 . 1 . . . . 14 CYS H . 16207 1 111 . 1 1 14 14 CYS HA H 1 3.991 0.020 . 1 . . . . 14 CYS HA . 16207 1 112 . 1 1 14 14 CYS HB2 H 1 3.059 0.020 . 2 . . . . 14 CYS HB2 . 16207 1 113 . 1 1 14 14 CYS HB3 H 1 2.589 0.020 . 2 . . . . 14 CYS HB3 . 16207 1 114 . 1 1 14 14 CYS CA C 13 61.399 0.400 . 1 . . . . 14 CYS CA . 16207 1 115 . 1 1 14 14 CYS CB C 13 26.709 0.400 . 1 . . . . 14 CYS CB . 16207 1 116 . 1 1 14 14 CYS N N 15 117.112 0.400 . 1 . . . . 14 CYS N . 16207 1 117 . 1 1 15 15 ALA H H 1 7.094 0.020 . 1 . . . . 15 ALA H . 16207 1 118 . 1 1 15 15 ALA HA H 1 3.898 0.020 . 1 . . . . 15 ALA HA . 16207 1 119 . 1 1 15 15 ALA HB1 H 1 1.377 0.020 . 1 . . . . 15 ALA HB1 . 16207 1 120 . 1 1 15 15 ALA HB2 H 1 1.377 0.020 . 1 . . . . 15 ALA HB2 . 16207 1 121 . 1 1 15 15 ALA HB3 H 1 1.377 0.020 . 1 . . . . 15 ALA HB3 . 16207 1 122 . 1 1 15 15 ALA CA C 13 52.960 0.400 . 1 . . . . 15 ALA CA . 16207 1 123 . 1 1 15 15 ALA CB C 13 16.396 0.400 . 1 . . . . 15 ALA CB . 16207 1 124 . 1 1 15 15 ALA N N 15 115.752 0.400 . 1 . . . . 15 ALA N . 16207 1 125 . 1 1 16 16 ALA H H 1 7.625 0.020 . 1 . . . . 16 ALA H . 16207 1 126 . 1 1 16 16 ALA HA H 1 4.057 0.020 . 1 . . . . 16 ALA HA . 16207 1 127 . 1 1 16 16 ALA HB1 H 1 1.358 0.020 . 1 . . . . 16 ALA HB1 . 16207 1 128 . 1 1 16 16 ALA HB2 H 1 1.358 0.020 . 1 . . . . 16 ALA HB2 . 16207 1 129 . 1 1 16 16 ALA HB3 H 1 1.358 0.020 . 1 . . . . 16 ALA HB3 . 16207 1 130 . 1 1 16 16 ALA CA C 13 52.961 0.400 . 1 . . . . 16 ALA CA . 16207 1 131 . 1 1 16 16 ALA CB C 13 15.459 0.400 . 1 . . . . 16 ALA CB . 16207 1 132 . 1 1 16 16 ALA N N 15 116.659 0.400 . 1 . . . . 16 ALA N . 16207 1 133 . 1 1 17 17 HIS H H 1 7.828 0.020 . 1 . . . . 17 HIS H . 16207 1 134 . 1 1 17 17 HIS HA H 1 4.539 0.020 . 1 . . . . 17 HIS HA . 16207 1 135 . 1 1 17 17 HIS HB2 H 1 3.438 0.020 . 2 . . . . 17 HIS HB2 . 16207 1 136 . 1 1 17 17 HIS HB3 H 1 3.254 0.020 . 2 . . . . 17 HIS HB3 . 16207 1 137 . 1 1 17 17 HIS CA C 13 55.774 0.400 . 1 . . . . 17 HIS CA . 16207 1 138 . 1 1 17 17 HIS CB C 13 26.709 0.400 . 1 . . . . 17 HIS CB . 16207 1 139 . 1 1 17 17 HIS N N 15 113.486 0.400 . 1 . . . . 17 HIS N . 16207 1 140 . 1 1 18 18 VAL H H 1 8.314 0.020 . 1 . . . . 18 VAL H . 16207 1 141 . 1 1 18 18 VAL HA H 1 3.416 0.020 . 1 . . . . 18 VAL HA . 16207 1 142 . 1 1 18 18 VAL HB H 1 2.116 0.020 . 1 . . . . 18 VAL HB . 16207 1 143 . 1 1 18 18 VAL HG11 H 1 0.733 0.020 . 2 . . . . 18 VAL HG11 . 16207 1 144 . 1 1 18 18 VAL HG12 H 1 0.733 0.020 . 2 . . . . 18 VAL HG12 . 16207 1 145 . 1 1 18 18 VAL HG13 H 1 0.733 0.020 . 2 . . . . 18 VAL HG13 . 16207 1 146 . 1 1 18 18 VAL HG21 H 1 0.979 0.020 . 2 . . . . 18 VAL HG21 . 16207 1 147 . 1 1 18 18 VAL HG22 H 1 0.979 0.020 . 2 . . . . 18 VAL HG22 . 16207 1 148 . 1 1 18 18 VAL HG23 H 1 0.979 0.020 . 2 . . . . 18 VAL HG23 . 16207 1 149 . 1 1 18 18 VAL CA C 13 65.150 0.400 . 1 . . . . 18 VAL CA . 16207 1 150 . 1 1 18 18 VAL CB C 13 29.522 0.400 . 1 . . . . 18 VAL CB . 16207 1 151 . 1 1 18 18 VAL CG1 C 13 21.084 0.400 . 1 . . . . 18 VAL CG1 . 16207 1 152 . 1 1 18 18 VAL CG2 C 13 22.959 0.400 . 1 . . . . 18 VAL CG2 . 16207 1 153 . 1 1 18 18 VAL N N 15 117.311 0.400 . 1 . . . . 18 VAL N . 16207 1 154 . 1 1 19 19 LYS H H 1 8.348 0.020 . 1 . . . . 19 LYS H . 16207 1 155 . 1 1 19 19 LYS HA H 1 3.422 0.020 . 1 . . . . 19 LYS HA . 16207 1 156 . 1 1 19 19 LYS HB2 H 1 1.942 0.020 . 2 . . . . 19 LYS HB2 . 16207 1 157 . 1 1 19 19 LYS HB3 H 1 1.710 0.020 . 2 . . . . 19 LYS HB3 . 16207 1 158 . 1 1 19 19 LYS HD2 H 1 1.456 0.020 . 1 . . . . 19 LYS HD2 . 16207 1 159 . 1 1 19 19 LYS HD3 H 1 1.456 0.020 . 1 . . . . 19 LYS HD3 . 16207 1 160 . 1 1 19 19 LYS HE2 H 1 3.172 0.020 . 2 . . . . 19 LYS HE2 . 16207 1 161 . 1 1 19 19 LYS HE3 H 1 3.016 0.020 . 2 . . . . 19 LYS HE3 . 16207 1 162 . 1 1 19 19 LYS HG2 H 1 1.067 0.020 . 1 . . . . 19 LYS HG2 . 16207 1 163 . 1 1 19 19 LYS HG3 H 1 1.067 0.020 . 1 . . . . 19 LYS HG3 . 16207 1 164 . 1 1 19 19 LYS CA C 13 58.587 0.400 . 1 . . . . 19 LYS CA . 16207 1 165 . 1 1 19 19 LYS CB C 13 31.397 0.400 . 1 . . . . 19 LYS CB . 16207 1 166 . 1 1 19 19 LYS CE C 13 39.835 0.400 . 1 . . . . 19 LYS CE . 16207 1 167 . 1 1 19 19 LYS N N 15 117.112 0.400 . 1 . . . . 19 LYS N . 16207 1 168 . 1 1 20 20 GLU H H 1 7.778 0.020 . 1 . . . . 20 GLU H . 16207 1 169 . 1 1 20 20 GLU HA H 1 3.940 0.020 . 1 . . . . 20 GLU HA . 16207 1 170 . 1 1 20 20 GLU HB2 H 1 2.020 0.020 . 1 . . . . 20 GLU HB2 . 16207 1 171 . 1 1 20 20 GLU HB3 H 1 2.020 0.020 . 1 . . . . 20 GLU HB3 . 16207 1 172 . 1 1 20 20 GLU HG2 H 1 2.343 0.020 . 2 . . . . 20 GLU HG2 . 16207 1 173 . 1 1 20 20 GLU HG3 H 1 2.134 0.020 . 2 . . . . 20 GLU HG3 . 16207 1 174 . 1 1 20 20 GLU CA C 13 56.712 0.400 . 1 . . . . 20 GLU CA . 16207 1 175 . 1 1 20 20 GLU CB C 13 27.647 0.400 . 1 . . . . 20 GLU CB . 16207 1 176 . 1 1 20 20 GLU CG C 13 34.210 0.400 . 1 . . . . 20 GLU CG . 16207 1 177 . 1 1 20 20 GLU N N 15 112.353 0.400 . 1 . . . . 20 GLU N . 16207 1 178 . 1 1 21 21 ALA H H 1 7.794 0.020 . 1 . . . . 21 ALA H . 16207 1 179 . 1 1 21 21 ALA HA H 1 3.983 0.020 . 1 . . . . 21 ALA HA . 16207 1 180 . 1 1 21 21 ALA HB1 H 1 1.340 0.020 . 1 . . . . 21 ALA HB1 . 16207 1 181 . 1 1 21 21 ALA HB2 H 1 1.340 0.020 . 1 . . . . 21 ALA HB2 . 16207 1 182 . 1 1 21 21 ALA HB3 H 1 1.340 0.020 . 1 . . . . 21 ALA HB3 . 16207 1 183 . 1 1 21 21 ALA CA C 13 52.961 0.400 . 1 . . . . 21 ALA CA . 16207 1 184 . 1 1 21 21 ALA CB C 13 17.334 0.400 . 1 . . . . 21 ALA CB . 16207 1 185 . 1 1 21 21 ALA N N 15 115.526 0.400 . 1 . . . . 21 ALA N . 16207 1 186 . 1 1 22 22 LEU H H 1 8.362 0.020 . 1 . . . . 22 LEU H . 16207 1 187 . 1 1 22 22 LEU HA H 1 3.858 0.020 . 1 . . . . 22 LEU HA . 16207 1 188 . 1 1 22 22 LEU HB2 H 1 1.751 0.020 . 2 . . . . 22 LEU HB2 . 16207 1 189 . 1 1 22 22 LEU HB3 H 1 0.951 0.020 . 2 . . . . 22 LEU HB3 . 16207 1 190 . 1 1 22 22 LEU HD11 H 1 0.739 0.020 . 2 . . . . 22 LEU HD11 . 16207 1 191 . 1 1 22 22 LEU HD12 H 1 0.739 0.020 . 2 . . . . 22 LEU HD12 . 16207 1 192 . 1 1 22 22 LEU HD13 H 1 0.739 0.020 . 2 . . . . 22 LEU HD13 . 16207 1 193 . 1 1 22 22 LEU HD21 H 1 0.450 0.020 . 2 . . . . 22 LEU HD21 . 16207 1 194 . 1 1 22 22 LEU HD22 H 1 0.450 0.020 . 2 . . . . 22 LEU HD22 . 16207 1 195 . 1 1 22 22 LEU HD23 H 1 0.450 0.020 . 2 . . . . 22 LEU HD23 . 16207 1 196 . 1 1 22 22 LEU HG H 1 1.561 0.020 . 1 . . . . 22 LEU HG . 16207 1 197 . 1 1 22 22 LEU CA C 13 55.774 0.400 . 1 . . . . 22 LEU CA . 16207 1 198 . 1 1 22 22 LEU CB C 13 39.835 0.400 . 1 . . . . 22 LEU CB . 16207 1 199 . 1 1 22 22 LEU CD2 C 13 24.834 0.400 . 1 . . . . 22 LEU CD2 . 16207 1 200 . 1 1 22 22 LEU CG C 13 24.834 0.400 . 1 . . . . 22 LEU CG . 16207 1 201 . 1 1 22 22 LEU N N 15 113.713 0.400 . 1 . . . . 22 LEU N . 16207 1 202 . 1 1 23 23 GLU H H 1 8.055 0.020 . 1 . . . . 23 GLU H . 16207 1 203 . 1 1 23 23 GLU HA H 1 3.696 0.020 . 1 . . . . 23 GLU HA . 16207 1 204 . 1 1 23 23 GLU HB2 H 1 1.933 0.020 . 1 . . . . 23 GLU HB2 . 16207 1 205 . 1 1 23 23 GLU HB3 H 1 1.933 0.020 . 1 . . . . 23 GLU HB3 . 16207 1 206 . 1 1 23 23 GLU HG2 H 1 2.544 0.020 . 2 . . . . 23 GLU HG2 . 16207 1 207 . 1 1 23 23 GLU HG3 H 1 1.813 0.020 . 2 . . . . 23 GLU HG3 . 16207 1 208 . 1 1 23 23 GLU CA C 13 56.712 0.400 . 1 . . . . 23 GLU CA . 16207 1 209 . 1 1 23 23 GLU CB C 13 26.709 0.400 . 1 . . . . 23 GLU CB . 16207 1 210 . 1 1 23 23 GLU CG C 13 37.023 0.400 . 1 . . . . 23 GLU CG . 16207 1 211 . 1 1 23 23 GLU N N 15 109.860 0.400 . 1 . . . . 23 GLU N . 16207 1 212 . 1 1 24 24 LYS H H 1 7.142 0.020 . 1 . . . . 24 LYS H . 16207 1 213 . 1 1 24 24 LYS HA H 1 4.195 0.020 . 1 . . . . 24 LYS HA . 16207 1 214 . 1 1 24 24 LYS HB2 H 1 1.914 0.020 . 2 . . . . 24 LYS HB2 . 16207 1 215 . 1 1 24 24 LYS HB3 H 1 1.730 0.020 . 2 . . . . 24 LYS HB3 . 16207 1 216 . 1 1 24 24 LYS HD2 H 1 1.583 0.020 . 1 . . . . 24 LYS HD2 . 16207 1 217 . 1 1 24 24 LYS HD3 H 1 1.583 0.020 . 1 . . . . 24 LYS HD3 . 16207 1 218 . 1 1 24 24 LYS HE2 H 1 2.846 0.020 . 1 . . . . 24 LYS HE2 . 16207 1 219 . 1 1 24 24 LYS HE3 H 1 2.846 0.020 . 1 . . . . 24 LYS HE3 . 16207 1 220 . 1 1 24 24 LYS HG2 H 1 1.418 0.020 . 1 . . . . 24 LYS HG2 . 16207 1 221 . 1 1 24 24 LYS HG3 H 1 1.418 0.020 . 1 . . . . 24 LYS HG3 . 16207 1 222 . 1 1 24 24 LYS CA C 13 53.899 0.400 . 1 . . . . 24 LYS CA . 16207 1 223 . 1 1 24 24 LYS CB C 13 31.397 0.400 . 1 . . . . 24 LYS CB . 16207 1 224 . 1 1 24 24 LYS CD C 13 27.647 0.400 . 1 . . . . 24 LYS CD . 16207 1 225 . 1 1 24 24 LYS CE C 13 39.835 0.400 . 1 . . . . 24 LYS CE . 16207 1 226 . 1 1 24 24 LYS CG C 13 22.959 0.400 . 1 . . . . 24 LYS CG . 16207 1 227 . 1 1 24 24 LYS N N 15 112.580 0.400 . 1 . . . . 24 LYS N . 16207 1 228 . 1 1 25 25 VAL H H 1 7.702 0.020 . 1 . . . . 25 VAL H . 16207 1 229 . 1 1 25 25 VAL HA H 1 4.004 0.020 . 1 . . . . 25 VAL HA . 16207 1 230 . 1 1 25 25 VAL HB H 1 2.268 0.020 . 1 . . . . 25 VAL HB . 16207 1 231 . 1 1 25 25 VAL HG11 H 1 0.744 0.020 . 2 . . . . 25 VAL HG11 . 16207 1 232 . 1 1 25 25 VAL HG12 H 1 0.744 0.020 . 2 . . . . 25 VAL HG12 . 16207 1 233 . 1 1 25 25 VAL HG13 H 1 0.744 0.020 . 2 . . . . 25 VAL HG13 . 16207 1 234 . 1 1 25 25 VAL HG21 H 1 0.952 0.020 . 2 . . . . 25 VAL HG21 . 16207 1 235 . 1 1 25 25 VAL HG22 H 1 0.952 0.020 . 2 . . . . 25 VAL HG22 . 16207 1 236 . 1 1 25 25 VAL HG23 H 1 0.952 0.020 . 2 . . . . 25 VAL HG23 . 16207 1 237 . 1 1 25 25 VAL CA C 13 59.524 0.400 . 1 . . . . 25 VAL CA . 16207 1 238 . 1 1 25 25 VAL CB C 13 30.460 0.400 . 1 . . . . 25 VAL CB . 16207 1 239 . 1 1 25 25 VAL CG1 C 13 18.271 0.400 . 1 . . . . 25 VAL CG1 . 16207 1 240 . 1 1 25 25 VAL CG2 C 13 21.084 0.400 . 1 . . . . 25 VAL CG2 . 16207 1 241 . 1 1 25 25 VAL N N 15 121.872 0.400 . 1 . . . . 25 VAL N . 16207 1 242 . 1 1 26 26 PRO HA H 1 4.107 0.020 . 1 . . . . 26 PRO HA . 16207 1 243 . 1 1 26 26 PRO HB2 H 1 2.187 0.020 . 2 . . . . 26 PRO HB2 . 16207 1 244 . 1 1 26 26 PRO HB3 H 1 1.823 0.020 . 2 . . . . 26 PRO HB3 . 16207 1 245 . 1 1 26 26 PRO HD2 H 1 3.544 0.020 . 1 . . . . 26 PRO HD2 . 16207 1 246 . 1 1 26 26 PRO HD3 H 1 3.544 0.020 . 1 . . . . 26 PRO HD3 . 16207 1 247 . 1 1 26 26 PRO HG2 H 1 1.956 0.020 . 1 . . . . 26 PRO HG2 . 16207 1 248 . 1 1 26 26 PRO HG3 H 1 1.956 0.020 . 1 . . . . 26 PRO HG3 . 16207 1 249 . 1 1 26 26 PRO CA C 13 62.337 0.400 . 1 . . . . 26 PRO CA . 16207 1 250 . 1 1 26 26 PRO CB C 13 29.522 0.400 . 1 . . . . 26 PRO CB . 16207 1 251 . 1 1 26 26 PRO CD C 13 49.211 0.400 . 1 . . . . 26 PRO CD . 16207 1 252 . 1 1 26 26 PRO CG C 13 25.772 0.400 . 1 . . . . 26 PRO CG . 16207 1 253 . 1 1 27 27 GLY H H 1 8.315 0.020 . 1 . . . . 27 GLY H . 16207 1 254 . 1 1 27 27 GLY HA2 H 1 4.779 0.020 . 2 . . . . 27 GLY HA2 . 16207 1 255 . 1 1 27 27 GLY HA3 H 1 3.265 0.020 . 2 . . . . 27 GLY HA3 . 16207 1 256 . 1 1 27 27 GLY CA C 13 42.648 0.400 . 1 . . . . 27 GLY CA . 16207 1 257 . 1 1 27 27 GLY N N 15 108.273 0.400 . 1 . . . . 27 GLY N . 16207 1 258 . 1 1 28 28 VAL H H 1 7.961 0.020 . 1 . . . . 28 VAL H . 16207 1 259 . 1 1 28 28 VAL HA H 1 3.962 0.020 . 1 . . . . 28 VAL HA . 16207 1 260 . 1 1 28 28 VAL HB H 1 2.297 0.020 . 1 . . . . 28 VAL HB . 16207 1 261 . 1 1 28 28 VAL HG11 H 1 0.530 0.020 . 2 . . . . 28 VAL HG11 . 16207 1 262 . 1 1 28 28 VAL HG12 H 1 0.530 0.020 . 2 . . . . 28 VAL HG12 . 16207 1 263 . 1 1 28 28 VAL HG13 H 1 0.530 0.020 . 2 . . . . 28 VAL HG13 . 16207 1 264 . 1 1 28 28 VAL HG21 H 1 0.737 0.020 . 2 . . . . 28 VAL HG21 . 16207 1 265 . 1 1 28 28 VAL HG22 H 1 0.737 0.020 . 2 . . . . 28 VAL HG22 . 16207 1 266 . 1 1 28 28 VAL HG23 H 1 0.737 0.020 . 2 . . . . 28 VAL HG23 . 16207 1 267 . 1 1 28 28 VAL CA C 13 61.399 0.400 . 1 . . . . 28 VAL CA . 16207 1 268 . 1 1 28 28 VAL CB C 13 29.522 0.400 . 1 . . . . 28 VAL CB . 16207 1 269 . 1 1 28 28 VAL CG1 C 13 20.146 0.400 . 1 . . . . 28 VAL CG1 . 16207 1 270 . 1 1 28 28 VAL CG2 C 13 22.022 0.400 . 1 . . . . 28 VAL CG2 . 16207 1 271 . 1 1 28 28 VAL N N 15 115.979 0.400 . 1 . . . . 28 VAL N . 16207 1 272 . 1 1 29 29 GLN H H 1 9.140 0.020 . 1 . . . . 29 GLN H . 16207 1 273 . 1 1 29 29 GLN HA H 1 4.234 0.020 . 1 . . . . 29 GLN HA . 16207 1 274 . 1 1 29 29 GLN HB2 H 1 1.880 0.020 . 1 . . . . 29 GLN HB2 . 16207 1 275 . 1 1 29 29 GLN HB3 H 1 1.880 0.020 . 1 . . . . 29 GLN HB3 . 16207 1 276 . 1 1 29 29 GLN HG2 H 1 2.085 0.020 . 1 . . . . 29 GLN HG2 . 16207 1 277 . 1 1 29 29 GLN HG3 H 1 2.085 0.020 . 1 . . . . 29 GLN HG3 . 16207 1 278 . 1 1 29 29 GLN CA C 13 54.833 0.400 . 1 . . . . 29 GLN CA . 16207 1 279 . 1 1 29 29 GLN CB C 13 27.647 0.400 . 1 . . . . 29 GLN CB . 16207 1 280 . 1 1 29 29 GLN CG C 13 32.335 0.400 . 1 . . . . 29 GLN CG . 16207 1 281 . 1 1 29 29 GLN N N 15 124.365 0.400 . 1 . . . . 29 GLN N . 16207 1 282 . 1 1 30 30 SER H H 1 7.653 0.020 . 1 . . . . 30 SER H . 16207 1 283 . 1 1 30 30 SER HA H 1 4.455 0.020 . 1 . . . . 30 SER HA . 16207 1 284 . 1 1 30 30 SER HB2 H 1 3.719 0.020 . 1 . . . . 30 SER HB2 . 16207 1 285 . 1 1 30 30 SER HB3 H 1 3.719 0.020 . 1 . . . . 30 SER HB3 . 16207 1 286 . 1 1 30 30 SER CA C 13 55.774 0.400 . 1 . . . . 30 SER CA . 16207 1 287 . 1 1 30 30 SER CB C 13 62.337 0.400 . 1 . . . . 30 SER CB . 16207 1 288 . 1 1 30 30 SER N N 15 106.007 0.400 . 1 . . . . 30 SER N . 16207 1 289 . 1 1 31 31 ALA H H 1 9.429 0.020 . 1 . . . . 31 ALA H . 16207 1 290 . 1 1 31 31 ALA HA H 1 4.891 0.020 . 1 . . . . 31 ALA HA . 16207 1 291 . 1 1 31 31 ALA HB1 H 1 1.038 0.020 . 1 . . . . 31 ALA HB1 . 16207 1 292 . 1 1 31 31 ALA HB2 H 1 1.038 0.020 . 1 . . . . 31 ALA HB2 . 16207 1 293 . 1 1 31 31 ALA HB3 H 1 1.038 0.020 . 1 . . . . 31 ALA HB3 . 16207 1 294 . 1 1 31 31 ALA CA C 13 49.211 0.400 . 1 . . . . 31 ALA CA . 16207 1 295 . 1 1 31 31 ALA CB C 13 21.084 0.400 . 1 . . . . 31 ALA CB . 16207 1 296 . 1 1 31 31 ALA N N 15 120.965 0.400 . 1 . . . . 31 ALA N . 16207 1 297 . 1 1 32 32 LEU H H 1 8.427 0.020 . 1 . . . . 32 LEU H . 16207 1 298 . 1 1 32 32 LEU HA H 1 4.575 0.020 . 1 . . . . 32 LEU HA . 16207 1 299 . 1 1 32 32 LEU HB2 H 1 1.546 0.020 . 1 . . . . 32 LEU HB2 . 16207 1 300 . 1 1 32 32 LEU HB3 H 1 1.546 0.020 . 1 . . . . 32 LEU HB3 . 16207 1 301 . 1 1 32 32 LEU HD11 H 1 0.732 0.020 . 1 . . . . 32 LEU HD11 . 16207 1 302 . 1 1 32 32 LEU HD12 H 1 0.732 0.020 . 1 . . . . 32 LEU HD12 . 16207 1 303 . 1 1 32 32 LEU HD13 H 1 0.732 0.020 . 1 . . . . 32 LEU HD13 . 16207 1 304 . 1 1 32 32 LEU HG H 1 1.452 0.020 . 1 . . . . 32 LEU HG . 16207 1 305 . 1 1 32 32 LEU CA C 13 52.024 0.400 . 1 . . . . 32 LEU CA . 16207 1 306 . 1 1 32 32 LEU CB C 13 41.710 0.400 . 1 . . . . 32 LEU CB . 16207 1 307 . 1 1 32 32 LEU CD1 C 13 22.022 0.400 . 1 . . . . 32 LEU CD1 . 16207 1 308 . 1 1 32 32 LEU N N 15 119.605 0.400 . 1 . . . . 32 LEU N . 16207 1 309 . 1 1 33 33 VAL H H 1 8.858 0.020 . 1 . . . . 33 VAL H . 16207 1 310 . 1 1 33 33 VAL HA H 1 4.547 0.020 . 1 . . . . 33 VAL HA . 16207 1 311 . 1 1 33 33 VAL HB H 1 1.880 0.020 . 1 . . . . 33 VAL HB . 16207 1 312 . 1 1 33 33 VAL HG11 H 1 0.721 0.020 . 2 . . . . 33 VAL HG11 . 16207 1 313 . 1 1 33 33 VAL HG12 H 1 0.721 0.020 . 2 . . . . 33 VAL HG12 . 16207 1 314 . 1 1 33 33 VAL HG13 H 1 0.721 0.020 . 2 . . . . 33 VAL HG13 . 16207 1 315 . 1 1 33 33 VAL HG21 H 1 0.589 0.020 . 2 . . . . 33 VAL HG21 . 16207 1 316 . 1 1 33 33 VAL HG22 H 1 0.589 0.020 . 2 . . . . 33 VAL HG22 . 16207 1 317 . 1 1 33 33 VAL HG23 H 1 0.589 0.020 . 2 . . . . 33 VAL HG23 . 16207 1 318 . 1 1 33 33 VAL CA C 13 58.587 0.400 . 1 . . . . 33 VAL CA . 16207 1 319 . 1 1 33 33 VAL CB C 13 31.392 0.400 . 1 . . . . 33 VAL CB . 16207 1 320 . 1 1 33 33 VAL CG1 C 13 16.571 0.400 . 1 . . . . 33 VAL CG1 . 16207 1 321 . 1 1 33 33 VAL CG2 C 13 18.270 0.400 . 1 . . . . 33 VAL CG2 . 16207 1 322 . 1 1 33 33 VAL N N 15 123.005 0.400 . 1 . . . . 33 VAL N . 16207 1 323 . 1 1 34 34 SER H H 1 8.590 0.020 . 1 . . . . 34 SER H . 16207 1 324 . 1 1 34 34 SER HA H 1 4.779 0.020 . 1 . . . . 34 SER HA . 16207 1 325 . 1 1 34 34 SER HB2 H 1 3.639 0.020 . 1 . . . . 34 SER HB2 . 16207 1 326 . 1 1 34 34 SER HB3 H 1 3.639 0.020 . 1 . . . . 34 SER HB3 . 16207 1 327 . 1 1 34 34 SER CA C 13 52.961 0.400 . 1 . . . . 34 SER CA . 16207 1 328 . 1 1 34 34 SER CB C 13 61.399 0.400 . 1 . . . . 34 SER CB . 16207 1 329 . 1 1 34 34 SER N N 15 116.886 0.400 . 1 . . . . 34 SER N . 16207 1 330 . 1 1 35 35 TYR H H 1 9.361 0.020 . 1 . . . . 35 TYR H . 16207 1 331 . 1 1 35 35 TYR HA H 1 4.586 0.020 . 1 . . . . 35 TYR HA . 16207 1 332 . 1 1 35 35 TYR HB2 H 1 3.132 0.020 . 2 . . . . 35 TYR HB2 . 16207 1 333 . 1 1 35 35 TYR HB3 H 1 3.049 0.020 . 2 . . . . 35 TYR HB3 . 16207 1 334 . 1 1 35 35 TYR HD1 H 1 6.795 0.020 . 1 . . . . 35 TYR HD1 . 16207 1 335 . 1 1 35 35 TYR HD2 H 1 6.795 0.020 . 1 . . . . 35 TYR HD2 . 16207 1 336 . 1 1 35 35 TYR HE1 H 1 6.986 0.020 . 1 . . . . 35 TYR HE1 . 16207 1 337 . 1 1 35 35 TYR HE2 H 1 6.986 0.020 . 1 . . . . 35 TYR HE2 . 16207 1 338 . 1 1 35 35 TYR CA C 13 58.587 0.400 . 1 . . . . 35 TYR CA . 16207 1 339 . 1 1 35 35 TYR CB C 13 33.272 0.400 . 1 . . . . 35 TYR CB . 16207 1 340 . 1 1 35 35 TYR N N 15 124.138 0.400 . 1 . . . . 35 TYR N . 16207 1 341 . 1 1 36 36 PRO HA H 1 3.366 0.020 . 1 . . . . 36 PRO HA . 16207 1 342 . 1 1 36 36 PRO HB2 H 1 2.028 0.020 . 2 . . . . 36 PRO HB2 . 16207 1 343 . 1 1 36 36 PRO HB3 H 1 1.445 0.020 . 2 . . . . 36 PRO HB3 . 16207 1 344 . 1 1 36 36 PRO HD2 H 1 3.816 0.020 . 1 . . . . 36 PRO HD2 . 16207 1 345 . 1 1 36 36 PRO HD3 H 1 3.816 0.020 . 1 . . . . 36 PRO HD3 . 16207 1 346 . 1 1 36 36 PRO HG2 H 1 1.892 0.020 . 2 . . . . 36 PRO HG2 . 16207 1 347 . 1 1 36 36 PRO HG3 H 1 1.692 0.020 . 2 . . . . 36 PRO HG3 . 16207 1 348 . 1 1 36 36 PRO CA C 13 63.275 0.400 . 1 . . . . 36 PRO CA . 16207 1 349 . 1 1 36 36 PRO CB C 13 29.522 0.400 . 1 . . . . 36 PRO CB . 16207 1 350 . 1 1 36 36 PRO CD C 13 48.273 0.400 . 1 . . . . 36 PRO CD . 16207 1 351 . 1 1 36 36 PRO CG C 13 25.772 0.400 . 1 . . . . 36 PRO CG . 16207 1 352 . 1 1 37 37 LYS H H 1 7.357 0.020 . 1 . . . . 37 LYS H . 16207 1 353 . 1 1 37 37 LYS HA H 1 4.124 0.020 . 1 . . . . 37 LYS HA . 16207 1 354 . 1 1 37 37 LYS HB2 H 1 1.754 0.020 . 2 . . . . 37 LYS HB2 . 16207 1 355 . 1 1 37 37 LYS HB3 H 1 1.519 0.020 . 2 . . . . 37 LYS HB3 . 16207 1 356 . 1 1 37 37 LYS HD2 H 1 1.493 0.020 . 1 . . . . 37 LYS HD2 . 16207 1 357 . 1 1 37 37 LYS HD3 H 1 1.493 0.020 . 1 . . . . 37 LYS HD3 . 16207 1 358 . 1 1 37 37 LYS HG2 H 1 1.203 0.020 . 1 . . . . 37 LYS HG2 . 16207 1 359 . 1 1 37 37 LYS HG3 H 1 1.203 0.020 . 1 . . . . 37 LYS HG3 . 16207 1 360 . 1 1 37 37 LYS CA C 13 53.899 0.400 . 1 . . . . 37 LYS CA . 16207 1 361 . 1 1 37 37 LYS CB C 13 31.397 0.400 . 1 . . . . 37 LYS CB . 16207 1 362 . 1 1 37 37 LYS N N 15 106.687 0.400 . 1 . . . . 37 LYS N . 16207 1 363 . 1 1 38 38 GLY H H 1 7.972 0.020 . 1 . . . . 38 GLY H . 16207 1 364 . 1 1 38 38 GLY HA2 H 1 3.935 0.020 . 2 . . . . 38 GLY HA2 . 16207 1 365 . 1 1 38 38 GLY HA3 H 1 3.549 0.020 . 2 . . . . 38 GLY HA3 . 16207 1 366 . 1 1 38 38 GLY CA C 13 44.523 0.400 . 1 . . . . 38 GLY CA . 16207 1 367 . 1 1 38 38 GLY N N 15 107.140 0.400 . 1 . . . . 38 GLY N . 16207 1 368 . 1 1 39 39 THR H H 1 7.551 0.020 . 1 . . . . 39 THR H . 16207 1 369 . 1 1 39 39 THR HA H 1 5.301 0.020 . 1 . . . . 39 THR HA . 16207 1 370 . 1 1 39 39 THR HB H 1 4.071 0.020 . 1 . . . . 39 THR HB . 16207 1 371 . 1 1 39 39 THR HG1 H 1 6.854 0.020 . 1 . . . . 39 THR HG1 . 16207 1 372 . 1 1 39 39 THR HG21 H 1 0.997 0.020 . 1 . . . . 39 THR HG21 . 16207 1 373 . 1 1 39 39 THR HG22 H 1 0.997 0.020 . 1 . . . . 39 THR HG22 . 16207 1 374 . 1 1 39 39 THR HG23 H 1 0.997 0.020 . 1 . . . . 39 THR HG23 . 16207 1 375 . 1 1 39 39 THR CA C 13 56.712 0.400 . 1 . . . . 39 THR CA . 16207 1 376 . 1 1 39 39 THR CG2 C 13 20.146 0.400 . 1 . . . . 39 THR CG2 . 16207 1 377 . 1 1 39 39 THR N N 15 103.287 0.400 . 1 . . . . 39 THR N . 16207 1 378 . 1 1 40 40 ALA H H 1 8.669 0.020 . 1 . . . . 40 ALA H . 16207 1 379 . 1 1 40 40 ALA HA H 1 5.230 0.020 . 1 . . . . 40 ALA HA . 16207 1 380 . 1 1 40 40 ALA HB1 H 1 0.998 0.020 . 1 . . . . 40 ALA HB1 . 16207 1 381 . 1 1 40 40 ALA HB2 H 1 0.998 0.020 . 1 . . . . 40 ALA HB2 . 16207 1 382 . 1 1 40 40 ALA HB3 H 1 0.998 0.020 . 1 . . . . 40 ALA HB3 . 16207 1 383 . 1 1 40 40 ALA CA C 13 48.273 0.400 . 1 . . . . 40 ALA CA . 16207 1 384 . 1 1 40 40 ALA CB C 13 22.022 0.400 . 1 . . . . 40 ALA CB . 16207 1 385 . 1 1 40 40 ALA N N 15 115.752 0.400 . 1 . . . . 40 ALA N . 16207 1 386 . 1 1 41 41 GLN H H 1 8.860 0.020 . 1 . . . . 41 GLN H . 16207 1 387 . 1 1 41 41 GLN HA H 1 4.606 0.020 . 1 . . . . 41 GLN HA . 16207 1 388 . 1 1 41 41 GLN HB2 H 1 1.863 0.020 . 1 . . . . 41 GLN HB2 . 16207 1 389 . 1 1 41 41 GLN HB3 H 1 1.863 0.020 . 1 . . . . 41 GLN HB3 . 16207 1 390 . 1 1 41 41 GLN HG2 H 1 1.935 0.020 . 1 . . . . 41 GLN HG2 . 16207 1 391 . 1 1 41 41 GLN HG3 H 1 1.935 0.020 . 1 . . . . 41 GLN HG3 . 16207 1 392 . 1 1 41 41 GLN CA C 13 52.961 0.400 . 1 . . . . 41 GLN CA . 16207 1 393 . 1 1 41 41 GLN CB C 13 29.522 0.400 . 1 . . . . 41 GLN CB . 16207 1 394 . 1 1 41 41 GLN CG C 13 31.392 0.400 . 1 . . . . 41 GLN CG . 16207 1 395 . 1 1 41 41 GLN N N 15 116.886 0.400 . 1 . . . . 41 GLN N . 16207 1 396 . 1 1 42 42 LEU H H 1 9.195 0.020 . 1 . . . . 42 LEU H . 16207 1 397 . 1 1 42 42 LEU HA H 1 5.183 0.020 . 1 . . . . 42 LEU HA . 16207 1 398 . 1 1 42 42 LEU HB2 H 1 1.426 0.020 . 1 . . . . 42 LEU HB2 . 16207 1 399 . 1 1 42 42 LEU HB3 H 1 1.426 0.020 . 1 . . . . 42 LEU HB3 . 16207 1 400 . 1 1 42 42 LEU HD11 H 1 0.767 0.020 . 2 . . . . 42 LEU HD11 . 16207 1 401 . 1 1 42 42 LEU HD12 H 1 0.767 0.020 . 2 . . . . 42 LEU HD12 . 16207 1 402 . 1 1 42 42 LEU HD13 H 1 0.767 0.020 . 2 . . . . 42 LEU HD13 . 16207 1 403 . 1 1 42 42 LEU HD21 H 1 0.718 0.020 . 2 . . . . 42 LEU HD21 . 16207 1 404 . 1 1 42 42 LEU HD22 H 1 0.718 0.020 . 2 . . . . 42 LEU HD22 . 16207 1 405 . 1 1 42 42 LEU HD23 H 1 0.718 0.020 . 2 . . . . 42 LEU HD23 . 16207 1 406 . 1 1 42 42 LEU HG H 1 1.361 0.020 . 1 . . . . 42 LEU HG . 16207 1 407 . 1 1 42 42 LEU CA C 13 52.024 0.400 . 1 . . . . 42 LEU CA . 16207 1 408 . 1 1 42 42 LEU CB C 13 43.586 0.400 . 1 . . . . 42 LEU CB . 16207 1 409 . 1 1 42 42 LEU CD1 C 13 16.804 0.400 . 1 . . . . 42 LEU CD1 . 16207 1 410 . 1 1 42 42 LEU CD2 C 13 24.834 0.400 . 1 . . . . 42 LEU CD2 . 16207 1 411 . 1 1 42 42 LEU CG C 13 25.772 0.400 . 1 . . . . 42 LEU CG . 16207 1 412 . 1 1 42 42 LEU N N 15 121.872 0.400 . 1 . . . . 42 LEU N . 16207 1 413 . 1 1 43 43 ALA H H 1 8.183 0.020 . 1 . . . . 43 ALA H . 16207 1 414 . 1 1 43 43 ALA HA H 1 4.794 0.020 . 1 . . . . 43 ALA HA . 16207 1 415 . 1 1 43 43 ALA HB1 H 1 1.277 0.020 . 1 . . . . 43 ALA HB1 . 16207 1 416 . 1 1 43 43 ALA HB2 H 1 1.277 0.020 . 1 . . . . 43 ALA HB2 . 16207 1 417 . 1 1 43 43 ALA HB3 H 1 1.277 0.020 . 1 . . . . 43 ALA HB3 . 16207 1 418 . 1 1 43 43 ALA CA C 13 49.211 0.400 . 1 . . . . 43 ALA CA . 16207 1 419 . 1 1 43 43 ALA CB C 13 17.334 0.400 . 1 . . . . 43 ALA CB . 16207 1 420 . 1 1 43 43 ALA N N 15 122.325 0.400 . 1 . . . . 43 ALA N . 16207 1 421 . 1 1 44 44 ILE H H 1 8.373 0.020 . 1 . . . . 44 ILE H . 16207 1 422 . 1 1 44 44 ILE HA H 1 5.323 0.020 . 1 . . . . 44 ILE HA . 16207 1 423 . 1 1 44 44 ILE HB H 1 1.716 0.020 . 1 . . . . 44 ILE HB . 16207 1 424 . 1 1 44 44 ILE HD11 H 1 0.684 0.020 . 1 . . . . 44 ILE HD11 . 16207 1 425 . 1 1 44 44 ILE HD12 H 1 0.684 0.020 . 1 . . . . 44 ILE HD12 . 16207 1 426 . 1 1 44 44 ILE HD13 H 1 0.684 0.020 . 1 . . . . 44 ILE HD13 . 16207 1 427 . 1 1 44 44 ILE HG12 H 1 1.036 0.020 . 1 . . . . 44 ILE HG12 . 16207 1 428 . 1 1 44 44 ILE HG13 H 1 1.036 0.020 . 1 . . . . 44 ILE HG13 . 16207 1 429 . 1 1 44 44 ILE HG21 H 1 0.772 0.020 . 1 . . . . 44 ILE HG21 . 16207 1 430 . 1 1 44 44 ILE HG22 H 1 0.772 0.020 . 1 . . . . 44 ILE HG22 . 16207 1 431 . 1 1 44 44 ILE HG23 H 1 0.772 0.020 . 1 . . . . 44 ILE HG23 . 16207 1 432 . 1 1 44 44 ILE CA C 13 55.773 0.400 . 1 . . . . 44 ILE CA . 16207 1 433 . 1 1 44 44 ILE CB C 13 38.898 0.400 . 1 . . . . 44 ILE CB . 16207 1 434 . 1 1 44 44 ILE CD1 C 13 11.708 0.400 . 1 . . . . 44 ILE CD1 . 16207 1 435 . 1 1 44 44 ILE CG2 C 13 17.334 0.400 . 1 . . . . 44 ILE CG2 . 16207 1 436 . 1 1 44 44 ILE N N 15 112.806 0.400 . 1 . . . . 44 ILE N . 16207 1 437 . 1 1 45 45 VAL H H 1 8.859 0.020 . 1 . . . . 45 VAL H . 16207 1 438 . 1 1 45 45 VAL HA H 1 4.221 0.020 . 1 . . . . 45 VAL HA . 16207 1 439 . 1 1 45 45 VAL HB H 1 1.882 0.020 . 1 . . . . 45 VAL HB . 16207 1 440 . 1 1 45 45 VAL HG11 H 1 0.921 0.020 . 2 . . . . 45 VAL HG11 . 16207 1 441 . 1 1 45 45 VAL HG12 H 1 0.921 0.020 . 2 . . . . 45 VAL HG12 . 16207 1 442 . 1 1 45 45 VAL HG13 H 1 0.921 0.020 . 2 . . . . 45 VAL HG13 . 16207 1 443 . 1 1 45 45 VAL HG21 H 1 0.933 0.020 . 2 . . . . 45 VAL HG21 . 16207 1 444 . 1 1 45 45 VAL HG22 H 1 0.933 0.020 . 2 . . . . 45 VAL HG22 . 16207 1 445 . 1 1 45 45 VAL HG23 H 1 0.933 0.020 . 2 . . . . 45 VAL HG23 . 16207 1 446 . 1 1 45 45 VAL CA C 13 58.587 0.400 . 1 . . . . 45 VAL CA . 16207 1 447 . 1 1 45 45 VAL CB C 13 30.460 0.400 . 1 . . . . 45 VAL CB . 16207 1 448 . 1 1 45 45 VAL CG1 C 13 18.740 0.400 . 1 . . . . 45 VAL CG1 . 16207 1 449 . 1 1 45 45 VAL N N 15 120.002 0.400 . 1 . . . . 45 VAL N . 16207 1 450 . 1 1 46 46 PRO HA H 1 4.224 0.020 . 1 . . . . 46 PRO HA . 16207 1 451 . 1 1 46 46 PRO HB2 H 1 2.214 0.020 . 2 . . . . 46 PRO HB2 . 16207 1 452 . 1 1 46 46 PRO HB3 H 1 1.784 0.020 . 2 . . . . 46 PRO HB3 . 16207 1 453 . 1 1 46 46 PRO HD2 H 1 3.915 0.020 . 2 . . . . 46 PRO HD2 . 16207 1 454 . 1 1 46 46 PRO HD3 H 1 3.579 0.020 . 2 . . . . 46 PRO HD3 . 16207 1 455 . 1 1 46 46 PRO HG2 H 1 2.039 0.020 . 1 . . . . 46 PRO HG2 . 16207 1 456 . 1 1 46 46 PRO HG3 H 1 2.039 0.020 . 1 . . . . 46 PRO HG3 . 16207 1 457 . 1 1 46 46 PRO CA C 13 62.337 0.400 . 1 . . . . 46 PRO CA . 16207 1 458 . 1 1 46 46 PRO CB C 13 29.522 0.400 . 1 . . . . 46 PRO CB . 16207 1 459 . 1 1 46 46 PRO CD C 13 49.211 0.400 . 1 . . . . 46 PRO CD . 16207 1 460 . 1 1 46 46 PRO CG C 13 25.772 0.400 . 1 . . . . 46 PRO CG . 16207 1 461 . 1 1 47 47 GLY H H 1 8.780 0.020 . 1 . . . . 47 GLY H . 16207 1 462 . 1 1 47 47 GLY HA2 H 1 4.261 0.020 . 2 . . . . 47 GLY HA2 . 16207 1 463 . 1 1 47 47 GLY HA3 H 1 3.477 0.020 . 2 . . . . 47 GLY HA3 . 16207 1 464 . 1 1 47 47 GLY CA C 13 42.648 0.400 . 1 . . . . 47 GLY CA . 16207 1 465 . 1 1 47 47 GLY N N 15 108.953 0.400 . 1 . . . . 47 GLY N . 16207 1 466 . 1 1 48 48 THR H H 1 7.686 0.020 . 1 . . . . 48 THR H . 16207 1 467 . 1 1 48 48 THR HA H 1 3.844 0.020 . 1 . . . . 48 THR HA . 16207 1 468 . 1 1 48 48 THR HB H 1 3.833 0.020 . 1 . . . . 48 THR HB . 16207 1 469 . 1 1 48 48 THR HG1 H 1 6.260 0.020 . 1 . . . . 48 THR HG1 . 16207 1 470 . 1 1 48 48 THR HG21 H 1 1.049 0.020 . 1 . . . . 48 THR HG21 . 16207 1 471 . 1 1 48 48 THR HG22 H 1 1.049 0.020 . 1 . . . . 48 THR HG22 . 16207 1 472 . 1 1 48 48 THR HG23 H 1 1.049 0.020 . 1 . . . . 48 THR HG23 . 16207 1 473 . 1 1 48 48 THR CA C 13 62.337 0.400 . 1 . . . . 48 THR CA . 16207 1 474 . 1 1 48 48 THR CB C 13 67.025 0.400 . 1 . . . . 48 THR CB . 16207 1 475 . 1 1 48 48 THR CG2 C 13 18.271 0.400 . 1 . . . . 48 THR CG2 . 16207 1 476 . 1 1 48 48 THR N N 15 115.753 0.400 . 1 . . . . 48 THR N . 16207 1 477 . 1 1 49 49 SER H H 1 8.814 0.020 . 1 . . . . 49 SER H . 16207 1 478 . 1 1 49 49 SER HA H 1 4.599 0.020 . 1 . . . . 49 SER HA . 16207 1 479 . 1 1 49 49 SER HB2 H 1 3.314 0.020 . 1 . . . . 49 SER HB2 . 16207 1 480 . 1 1 49 49 SER HB3 H 1 3.314 0.020 . 1 . . . . 49 SER HB3 . 16207 1 481 . 1 1 49 49 SER CA C 13 53.899 0.400 . 1 . . . . 49 SER CA . 16207 1 482 . 1 1 49 49 SER CB C 13 62.337 0.400 . 1 . . . . 49 SER CB . 16207 1 483 . 1 1 49 49 SER N N 15 120.059 0.400 . 1 . . . . 49 SER N . 16207 1 484 . 1 1 50 50 PRO HA H 1 4.103 0.020 . 1 . . . . 50 PRO HA . 16207 1 485 . 1 1 50 50 PRO HB2 H 1 2.205 0.020 . 2 . . . . 50 PRO HB2 . 16207 1 486 . 1 1 50 50 PRO HB3 H 1 1.977 0.020 . 2 . . . . 50 PRO HB3 . 16207 1 487 . 1 1 50 50 PRO HD2 H 1 4.035 0.020 . 1 . . . . 50 PRO HD2 . 16207 1 488 . 1 1 50 50 PRO HD3 H 1 4.035 0.020 . 1 . . . . 50 PRO HD3 . 16207 1 489 . 1 1 50 50 PRO HG2 H 1 1.860 0.020 . 1 . . . . 50 PRO HG2 . 16207 1 490 . 1 1 50 50 PRO HG3 H 1 1.860 0.020 . 1 . . . . 50 PRO HG3 . 16207 1 491 . 1 1 50 50 PRO CA C 13 63.275 0.400 . 1 . . . . 50 PRO CA . 16207 1 492 . 1 1 50 50 PRO CB C 13 30.460 0.400 . 1 . . . . 50 PRO CB . 16207 1 493 . 1 1 50 50 PRO CD C 13 49.211 0.400 . 1 . . . . 50 PRO CD . 16207 1 494 . 1 1 50 50 PRO CG C 13 25.772 0.400 . 1 . . . . 50 PRO CG . 16207 1 495 . 1 1 51 51 ASP H H 1 7.759 0.020 . 1 . . . . 51 ASP H . 16207 1 496 . 1 1 51 51 ASP HA H 1 4.387 0.020 . 1 . . . . 51 ASP HA . 16207 1 497 . 1 1 51 51 ASP HB2 H 1 2.558 0.020 . 2 . . . . 51 ASP HB2 . 16207 1 498 . 1 1 51 51 ASP HB3 H 1 2.344 0.020 . 2 . . . . 51 ASP HB3 . 16207 1 499 . 1 1 51 51 ASP CA C 13 53.899 0.400 . 1 . . . . 51 ASP CA . 16207 1 500 . 1 1 51 51 ASP CB C 13 37.960 0.400 . 1 . . . . 51 ASP CB . 16207 1 501 . 1 1 51 51 ASP N N 15 111.900 0.400 . 1 . . . . 51 ASP N . 16207 1 502 . 1 1 52 52 ALA H H 1 7.606 0.020 . 1 . . . . 52 ALA H . 16207 1 503 . 1 1 52 52 ALA HA H 1 4.094 0.020 . 1 . . . . 52 ALA HA . 16207 1 504 . 1 1 52 52 ALA HB1 H 1 1.432 0.020 . 1 . . . . 52 ALA HB1 . 16207 1 505 . 1 1 52 52 ALA HB2 H 1 1.432 0.020 . 1 . . . . 52 ALA HB2 . 16207 1 506 . 1 1 52 52 ALA HB3 H 1 1.432 0.020 . 1 . . . . 52 ALA HB3 . 16207 1 507 . 1 1 52 52 ALA CA C 13 52.024 0.400 . 1 . . . . 52 ALA CA . 16207 1 508 . 1 1 52 52 ALA CB C 13 16.396 0.400 . 1 . . . . 52 ALA CB . 16207 1 509 . 1 1 52 52 ALA N N 15 117.792 0.400 . 1 . . . . 52 ALA N . 16207 1 510 . 1 1 53 53 LEU H H 1 7.412 0.020 . 1 . . . . 53 LEU H . 16207 1 511 . 1 1 53 53 LEU HA H 1 3.867 0.020 . 1 . . . . 53 LEU HA . 16207 1 512 . 1 1 53 53 LEU HB2 H 1 2.142 0.020 . 2 . . . . 53 LEU HB2 . 16207 1 513 . 1 1 53 53 LEU HB3 H 1 1.063 0.020 . 2 . . . . 53 LEU HB3 . 16207 1 514 . 1 1 53 53 LEU HD11 H 1 0.713 0.020 . 2 . . . . 53 LEU HD11 . 16207 1 515 . 1 1 53 53 LEU HD12 H 1 0.713 0.020 . 2 . . . . 53 LEU HD12 . 16207 1 516 . 1 1 53 53 LEU HD13 H 1 0.713 0.020 . 2 . . . . 53 LEU HD13 . 16207 1 517 . 1 1 53 53 LEU HD21 H 1 0.548 0.020 . 2 . . . . 53 LEU HD21 . 16207 1 518 . 1 1 53 53 LEU HD22 H 1 0.548 0.020 . 2 . . . . 53 LEU HD22 . 16207 1 519 . 1 1 53 53 LEU HD23 H 1 0.548 0.020 . 2 . . . . 53 LEU HD23 . 16207 1 520 . 1 1 53 53 LEU HG H 1 1.956 0.020 . 1 . . . . 53 LEU HG . 16207 1 521 . 1 1 53 53 LEU CA C 13 54.836 0.400 . 1 . . . . 53 LEU CA . 16207 1 522 . 1 1 53 53 LEU CB C 13 39.835 0.400 . 1 . . . . 53 LEU CB . 16207 1 523 . 1 1 53 53 LEU CD1 C 13 23.194 0.400 . 1 . . . . 53 LEU CD1 . 16207 1 524 . 1 1 53 53 LEU CD2 C 13 21.084 0.400 . 1 . . . . 53 LEU CD2 . 16207 1 525 . 1 1 53 53 LEU CG C 13 23.897 0.400 . 1 . . . . 53 LEU CG . 16207 1 526 . 1 1 53 53 LEU N N 15 111.900 0.400 . 1 . . . . 53 LEU N . 16207 1 527 . 1 1 54 54 THR H H 1 8.093 0.020 . 1 . . . . 54 THR H . 16207 1 528 . 1 1 54 54 THR HA H 1 3.638 0.020 . 1 . . . . 54 THR HA . 16207 1 529 . 1 1 54 54 THR HB H 1 4.278 0.020 . 1 . . . . 54 THR HB . 16207 1 530 . 1 1 54 54 THR HG1 H 1 5.448 0.020 . 1 . . . . 54 THR HG1 . 16207 1 531 . 1 1 54 54 THR HG21 H 1 1.061 0.020 . 1 . . . . 54 THR HG21 . 16207 1 532 . 1 1 54 54 THR HG22 H 1 1.061 0.020 . 1 . . . . 54 THR HG22 . 16207 1 533 . 1 1 54 54 THR HG23 H 1 1.061 0.020 . 1 . . . . 54 THR HG23 . 16207 1 534 . 1 1 54 54 THR CA C 13 63.275 0.400 . 1 . . . . 54 THR CA . 16207 1 535 . 1 1 54 54 THR CB C 13 65.150 0.400 . 1 . . . . 54 THR CB . 16207 1 536 . 1 1 54 54 THR CG2 C 13 20.146 0.400 . 1 . . . . 54 THR CG2 . 16207 1 537 . 1 1 54 54 THR N N 15 104.647 0.400 . 1 . . . . 54 THR N . 16207 1 538 . 1 1 55 55 ALA H H 1 8.090 0.020 . 1 . . . . 55 ALA H . 16207 1 539 . 1 1 55 55 ALA HA H 1 4.122 0.020 . 1 . . . . 55 ALA HA . 16207 1 540 . 1 1 55 55 ALA HB1 H 1 1.401 0.020 . 1 . . . . 55 ALA HB1 . 16207 1 541 . 1 1 55 55 ALA HB2 H 1 1.401 0.020 . 1 . . . . 55 ALA HB2 . 16207 1 542 . 1 1 55 55 ALA HB3 H 1 1.401 0.020 . 1 . . . . 55 ALA HB3 . 16207 1 543 . 1 1 55 55 ALA CA C 13 52.961 0.400 . 1 . . . . 55 ALA CA . 16207 1 544 . 1 1 55 55 ALA N N 15 121.419 0.400 . 1 . . . . 55 ALA N . 16207 1 545 . 1 1 56 56 ALA H H 1 7.395 0.020 . 1 . . . . 56 ALA H . 16207 1 546 . 1 1 56 56 ALA HA H 1 4.019 0.020 . 1 . . . . 56 ALA HA . 16207 1 547 . 1 1 56 56 ALA HB1 H 1 1.283 0.020 . 1 . . . . 56 ALA HB1 . 16207 1 548 . 1 1 56 56 ALA HB2 H 1 1.283 0.020 . 1 . . . . 56 ALA HB2 . 16207 1 549 . 1 1 56 56 ALA HB3 H 1 1.283 0.020 . 1 . . . . 56 ALA HB3 . 16207 1 550 . 1 1 56 56 ALA CA C 13 52.024 0.400 . 1 . . . . 56 ALA CA . 16207 1 551 . 1 1 56 56 ALA CB C 13 15.459 0.400 . 1 . . . . 56 ALA CB . 16207 1 552 . 1 1 56 56 ALA N N 15 116.659 0.400 . 1 . . . . 56 ALA N . 16207 1 553 . 1 1 57 57 VAL H H 1 7.100 0.020 . 1 . . . . 57 VAL H . 16207 1 554 . 1 1 57 57 VAL HA H 1 3.451 0.020 . 1 . . . . 57 VAL HA . 16207 1 555 . 1 1 57 57 VAL HB H 1 1.953 0.020 . 1 . . . . 57 VAL HB . 16207 1 556 . 1 1 57 57 VAL HG11 H 1 0.869 0.020 . 2 . . . . 57 VAL HG11 . 16207 1 557 . 1 1 57 57 VAL HG12 H 1 0.869 0.020 . 2 . . . . 57 VAL HG12 . 16207 1 558 . 1 1 57 57 VAL HG13 H 1 0.869 0.020 . 2 . . . . 57 VAL HG13 . 16207 1 559 . 1 1 57 57 VAL HG21 H 1 0.832 0.020 . 2 . . . . 57 VAL HG21 . 16207 1 560 . 1 1 57 57 VAL HG22 H 1 0.832 0.020 . 2 . . . . 57 VAL HG22 . 16207 1 561 . 1 1 57 57 VAL HG23 H 1 0.832 0.020 . 2 . . . . 57 VAL HG23 . 16207 1 562 . 1 1 57 57 VAL CA C 13 64.212 0.400 . 1 . . . . 57 VAL CA . 16207 1 563 . 1 1 57 57 VAL CB C 13 29.522 0.400 . 1 . . . . 57 VAL CB . 16207 1 564 . 1 1 57 57 VAL CG1 C 13 22.022 0.400 . 1 . . . . 57 VAL CG1 . 16207 1 565 . 1 1 57 57 VAL CG2 C 13 21.084 0.400 . 1 . . . . 57 VAL CG2 . 16207 1 566 . 1 1 57 57 VAL N N 15 110.993 0.400 . 1 . . . . 57 VAL N . 16207 1 567 . 1 1 58 58 ALA H H 1 8.184 0.020 . 1 . . . . 58 ALA H . 16207 1 568 . 1 1 58 58 ALA HA H 1 4.661 0.020 . 1 . . . . 58 ALA HA . 16207 1 569 . 1 1 58 58 ALA HB1 H 1 1.456 0.020 . 1 . . . . 58 ALA HB1 . 16207 1 570 . 1 1 58 58 ALA HB2 H 1 1.456 0.020 . 1 . . . . 58 ALA HB2 . 16207 1 571 . 1 1 58 58 ALA HB3 H 1 1.456 0.020 . 1 . . . . 58 ALA HB3 . 16207 1 572 . 1 1 58 58 ALA CA C 13 52.024 0.400 . 1 . . . . 58 ALA CA . 16207 1 573 . 1 1 58 58 ALA CB C 13 15.459 0.400 . 1 . . . . 58 ALA CB . 16207 1 574 . 1 1 58 58 ALA N N 15 118.925 0.400 . 1 . . . . 58 ALA N . 16207 1 575 . 1 1 59 59 GLY H H 1 8.006 0.020 . 1 . . . . 59 GLY H . 16207 1 576 . 1 1 59 59 GLY HA2 H 1 3.814 0.020 . 1 . . . . 59 GLY HA2 . 16207 1 577 . 1 1 59 59 GLY HA3 H 1 3.814 0.020 . 1 . . . . 59 GLY HA3 . 16207 1 578 . 1 1 59 59 GLY CA C 13 44.523 0.400 . 1 . . . . 59 GLY CA . 16207 1 579 . 1 1 59 59 GLY N N 15 101.701 0.400 . 1 . . . . 59 GLY N . 16207 1 580 . 1 1 60 60 LEU H H 1 7.287 0.020 . 1 . . . . 60 LEU H . 16207 1 581 . 1 1 60 60 LEU HA H 1 4.188 0.020 . 1 . . . . 60 LEU HA . 16207 1 582 . 1 1 60 60 LEU HB2 H 1 1.710 0.020 . 2 . . . . 60 LEU HB2 . 16207 1 583 . 1 1 60 60 LEU HB3 H 1 1.514 0.020 . 2 . . . . 60 LEU HB3 . 16207 1 584 . 1 1 60 60 LEU HD11 H 1 0.827 0.020 . 2 . . . . 60 LEU HD11 . 16207 1 585 . 1 1 60 60 LEU HD12 H 1 0.827 0.020 . 2 . . . . 60 LEU HD12 . 16207 1 586 . 1 1 60 60 LEU HD13 H 1 0.827 0.020 . 2 . . . . 60 LEU HD13 . 16207 1 587 . 1 1 60 60 LEU HD21 H 1 0.707 0.020 . 2 . . . . 60 LEU HD21 . 16207 1 588 . 1 1 60 60 LEU HD22 H 1 0.707 0.020 . 2 . . . . 60 LEU HD22 . 16207 1 589 . 1 1 60 60 LEU HD23 H 1 0.707 0.020 . 2 . . . . 60 LEU HD23 . 16207 1 590 . 1 1 60 60 LEU HG H 1 1.641 0.020 . 1 . . . . 60 LEU HG . 16207 1 591 . 1 1 60 60 LEU CA C 13 52.024 0.400 . 1 . . . . 60 LEU CA . 16207 1 592 . 1 1 60 60 LEU CB C 13 41.710 0.400 . 1 . . . . 60 LEU CB . 16207 1 593 . 1 1 60 60 LEU CD2 C 13 21.084 0.400 . 1 . . . . 60 LEU CD2 . 16207 1 594 . 1 1 60 60 LEU CG C 13 24.834 0.400 . 1 . . . . 60 LEU CG . 16207 1 595 . 1 1 60 60 LEU N N 15 113.939 0.400 . 1 . . . . 60 LEU N . 16207 1 596 . 1 1 61 61 GLY H H 1 3.674 0.020 . 1 . . . . 61 GLY H . 16207 1 597 . 1 1 61 61 GLY HA2 H 1 3.878 0.020 . 2 . . . . 61 GLY HA2 . 16207 1 598 . 1 1 61 61 GLY HA3 H 1 3.457 0.020 . 2 . . . . 61 GLY HA3 . 16207 1 599 . 1 1 61 61 GLY CA C 13 42.648 0.400 . 1 . . . . 61 GLY CA . 16207 1 600 . 1 1 61 61 GLY N N 15 42.648 0.400 . 1 . . . . 61 GLY N . 16207 1 601 . 1 1 62 62 TYR H H 1 6.704 0.020 . 1 . . . . 62 TYR H . 16207 1 602 . 1 1 62 62 TYR HA H 1 4.965 0.020 . 1 . . . . 62 TYR HA . 16207 1 603 . 1 1 62 62 TYR HB2 H 1 3.325 0.020 . 2 . . . . 62 TYR HB2 . 16207 1 604 . 1 1 62 62 TYR HB3 H 1 2.283 0.020 . 2 . . . . 62 TYR HB3 . 16207 1 605 . 1 1 62 62 TYR HD1 H 1 6.596 0.020 . 1 . . . . 62 TYR HD1 . 16207 1 606 . 1 1 62 62 TYR HD2 H 1 6.596 0.020 . 1 . . . . 62 TYR HD2 . 16207 1 607 . 1 1 62 62 TYR HE1 H 1 6.746 0.020 . 1 . . . . 62 TYR HE1 . 16207 1 608 . 1 1 62 62 TYR HE2 H 1 6.746 0.020 . 1 . . . . 62 TYR HE2 . 16207 1 609 . 1 1 62 62 TYR CA C 13 52.018 0.400 . 1 . . . . 62 TYR CA . 16207 1 610 . 1 1 62 62 TYR CB C 13 37.022 0.400 . 1 . . . . 62 TYR CB . 16207 1 611 . 1 1 62 62 TYR N N 15 114.846 0.400 . 1 . . . . 62 TYR N . 16207 1 612 . 1 1 63 63 LYS H H 1 8.005 0.020 . 1 . . . . 63 LYS H . 16207 1 613 . 1 1 63 63 LYS HA H 1 4.669 0.020 . 1 . . . . 63 LYS HA . 16207 1 614 . 1 1 63 63 LYS HB2 H 1 1.629 0.020 . 1 . . . . 63 LYS HB2 . 16207 1 615 . 1 1 63 63 LYS HB3 H 1 1.629 0.020 . 1 . . . . 63 LYS HB3 . 16207 1 616 . 1 1 63 63 LYS HD2 H 1 1.589 0.020 . 1 . . . . 63 LYS HD2 . 16207 1 617 . 1 1 63 63 LYS HD3 H 1 1.589 0.020 . 1 . . . . 63 LYS HD3 . 16207 1 618 . 1 1 63 63 LYS HE2 H 1 2.829 0.020 . 1 . . . . 63 LYS HE2 . 16207 1 619 . 1 1 63 63 LYS HE3 H 1 2.829 0.020 . 1 . . . . 63 LYS HE3 . 16207 1 620 . 1 1 63 63 LYS HG2 H 1 1.257 0.020 . 1 . . . . 63 LYS HG2 . 16207 1 621 . 1 1 63 63 LYS HG3 H 1 1.257 0.020 . 1 . . . . 63 LYS HG3 . 16207 1 622 . 1 1 63 63 LYS CA C 13 52.961 0.400 . 1 . . . . 63 LYS CA . 16207 1 623 . 1 1 63 63 LYS CB C 13 33.272 0.400 . 1 . . . . 63 LYS CB . 16207 1 624 . 1 1 63 63 LYS CD C 13 26.709 0.400 . 1 . . . . 63 LYS CD . 16207 1 625 . 1 1 63 63 LYS CE C 13 39.835 0.400 . 1 . . . . 63 LYS CE . 16207 1 626 . 1 1 63 63 LYS N N 15 114.166 0.400 . 1 . . . . 63 LYS N . 16207 1 627 . 1 1 64 64 ALA H H 1 8.999 0.020 . 1 . . . . 64 ALA H . 16207 1 628 . 1 1 64 64 ALA HA H 1 5.665 0.020 . 1 . . . . 64 ALA HA . 16207 1 629 . 1 1 64 64 ALA HB1 H 1 1.164 0.020 . 1 . . . . 64 ALA HB1 . 16207 1 630 . 1 1 64 64 ALA HB2 H 1 1.164 0.020 . 1 . . . . 64 ALA HB2 . 16207 1 631 . 1 1 64 64 ALA HB3 H 1 1.164 0.020 . 1 . . . . 64 ALA HB3 . 16207 1 632 . 1 1 64 64 ALA CA C 13 47.336 0.400 . 1 . . . . 64 ALA CA . 16207 1 633 . 1 1 64 64 ALA CB C 13 21.084 0.400 . 1 . . . . 64 ALA CB . 16207 1 634 . 1 1 64 64 ALA N N 15 122.325 0.400 . 1 . . . . 64 ALA N . 16207 1 635 . 1 1 65 65 THR H H 1 8.633 0.020 . 1 . . . . 65 THR H . 16207 1 636 . 1 1 65 65 THR HA H 1 4.453 0.020 . 1 . . . . 65 THR HA . 16207 1 637 . 1 1 65 65 THR HB H 1 3.978 0.020 . 1 . . . . 65 THR HB . 16207 1 638 . 1 1 65 65 THR HG1 H 1 8.031 0.020 . 1 . . . . 65 THR HG1 . 16207 1 639 . 1 1 65 65 THR HG21 H 1 1.106 0.020 . 1 . . . . 65 THR HG21 . 16207 1 640 . 1 1 65 65 THR HG22 H 1 1.106 0.020 . 1 . . . . 65 THR HG22 . 16207 1 641 . 1 1 65 65 THR HG23 H 1 1.106 0.020 . 1 . . . . 65 THR HG23 . 16207 1 642 . 1 1 65 65 THR CA C 13 57.649 0.400 . 1 . . . . 65 THR CA . 16207 1 643 . 1 1 65 65 THR CG2 C 13 20.146 0.400 . 1 . . . . 65 THR CG2 . 16207 1 644 . 1 1 65 65 THR N N 15 108.500 0.400 . 1 . . . . 65 THR N . 16207 1 645 . 1 1 66 66 LEU H H 1 8.682 0.020 . 1 . . . . 66 LEU H . 16207 1 646 . 1 1 66 66 LEU HA H 1 4.384 0.020 . 1 . . . . 66 LEU HA . 16207 1 647 . 1 1 66 66 LEU HB2 H 1 1.655 0.020 . 2 . . . . 66 LEU HB2 . 16207 1 648 . 1 1 66 66 LEU HB3 H 1 1.453 0.020 . 2 . . . . 66 LEU HB3 . 16207 1 649 . 1 1 66 66 LEU HD11 H 1 0.792 0.020 . 1 . . . . 66 LEU HD1 . 16207 1 650 . 1 1 66 66 LEU HD12 H 1 0.792 0.020 . 1 . . . . 66 LEU HD1 . 16207 1 651 . 1 1 66 66 LEU HD13 H 1 0.792 0.020 . 1 . . . . 66 LEU HD1 . 16207 1 652 . 1 1 66 66 LEU HD21 H 1 0.792 0.020 . 1 . . . . 66 LEU HD2 . 16207 1 653 . 1 1 66 66 LEU HD22 H 1 0.792 0.020 . 1 . . . . 66 LEU HD2 . 16207 1 654 . 1 1 66 66 LEU HD23 H 1 0.792 0.020 . 1 . . . . 66 LEU HD2 . 16207 1 655 . 1 1 66 66 LEU HG H 1 1.587 0.020 . 1 . . . . 66 LEU HG . 16207 1 656 . 1 1 66 66 LEU CA C 13 53.899 0.400 . 1 . . . . 66 LEU CA . 16207 1 657 . 1 1 66 66 LEU CB C 13 39.834 0.400 . 1 . . . . 66 LEU CB . 16207 1 658 . 1 1 66 66 LEU N N 15 121.645 0.400 . 1 . . . . 66 LEU N . 16207 1 659 . 1 1 67 67 ALA H H 1 8.446 0.020 . 1 . . . . 67 ALA H . 16207 1 660 . 1 1 67 67 ALA HA H 1 4.447 0.020 . 1 . . . . 67 ALA HA . 16207 1 661 . 1 1 67 67 ALA HB1 H 1 1.179 0.020 . 1 . . . . 67 ALA HB1 . 16207 1 662 . 1 1 67 67 ALA HB2 H 1 1.179 0.020 . 1 . . . . 67 ALA HB2 . 16207 1 663 . 1 1 67 67 ALA HB3 H 1 1.179 0.020 . 1 . . . . 67 ALA HB3 . 16207 1 664 . 1 1 67 67 ALA CA C 13 49.211 0.400 . 1 . . . . 67 ALA CA . 16207 1 665 . 1 1 67 67 ALA CB C 13 19.209 0.400 . 1 . . . . 67 ALA CB . 16207 1 666 . 1 1 67 67 ALA N N 15 123.458 0.400 . 1 . . . . 67 ALA N . 16207 1 667 . 1 1 68 68 ASP H H 1 8.224 0.020 . 1 . . . . 68 ASP H . 16207 1 668 . 1 1 68 68 ASP HA H 1 4.530 0.020 . 1 . . . . 68 ASP HA . 16207 1 669 . 1 1 68 68 ASP HB2 H 1 2.623 0.020 . 2 . . . . 68 ASP HB2 . 16207 1 670 . 1 1 68 68 ASP HB3 H 1 2.470 0.020 . 2 . . . . 68 ASP HB3 . 16207 1 671 . 1 1 68 68 ASP CA C 13 52.024 0.400 . 1 . . . . 68 ASP CA . 16207 1 672 . 1 1 68 68 ASP CB C 13 39.833 0.400 . 1 . . . . 68 ASP CB . 16207 1 673 . 1 1 68 68 ASP N N 15 115.526 0.400 . 1 . . . . 68 ASP N . 16207 1 674 . 1 1 69 69 ALA H H 1 7.775 0.020 . 1 . . . . 69 ALA H . 16207 1 675 . 1 1 69 69 ALA HA H 1 3.837 0.020 . 1 . . . . 69 ALA HA . 16207 1 676 . 1 1 69 69 ALA HB1 H 1 1.184 0.020 . 1 . . . . 69 ALA HB1 . 16207 1 677 . 1 1 69 69 ALA HB2 H 1 1.184 0.020 . 1 . . . . 69 ALA HB2 . 16207 1 678 . 1 1 69 69 ALA HB3 H 1 1.184 0.020 . 1 . . . . 69 ALA HB3 . 16207 1 679 . 1 1 69 69 ALA N N 15 124.365 0.400 . 1 . . . . 69 ALA N . 16207 1 stop_ save_