data_15822 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15822 _Entry.Title ; NMR solution structure of A3DK08 protein from Clostridium thermocellum: Northeast Structural Genomics Consortium Target CmR9 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-06-24 _Entry.Accession_date 2008-06-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'CASP target' _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 G Swapna . V.T . 15822 2 Wang Huang . . . 15822 3 Mei Jiang . . . 15822 4 Erika Foote . L. . 15822 5 Rong Xiao . . . 15822 6 Rajesh Nair . . . 15822 7 John Everett . . . 15822 8 Thomas Acton . B. . 15822 9 Burkhard Rost . . . 15822 10 Gaetano Montelione . T. . 15822 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Northeast Structural Genomics Consortium' . 15822 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15822 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 305 15822 '15N chemical shifts' 73 15822 '1H chemical shifts' 503 15822 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 . . 2009-06-11 2008-06-24 update BMRB 'added time domain data' 15822 1 . . 2008-08-21 2008-06-24 original author 'original release' 15822 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15822 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR Solution Structure of A3DK08 protein from Clostridium thermocellum: Northeast Structural Genomics Consortium Target CmR9' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 G Swapna . V.T . 15822 1 2 Wang Huang . . . 15822 1 3 Mei Jiang . . . 15822 1 4 Erika Foote . L. . 15822 1 5 Rong Xiao . . . 15822 1 6 Rajesh Nair . . . 15822 1 7 John Everett . . . 15822 1 8 Thomas Acton . B. . 15822 1 9 Burkhard Rost . . . 15822 1 10 Gaetano Montelione . . . 15822 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15822 _Assembly.ID 1 _Assembly.Name 'A3DK08 PROTEIN' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $A3DK08_Protein A . yes native no no . . . 15822 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A3DK08_Protein _Entity.Sf_category entity _Entity.Sf_framecode A3DK08_Protein _Entity.Entry_ID 15822 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name A3DK08_Protein _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKITKDMIIADVLQMDRGTA PIFINNGMHCLGCPSSMGES IEDACAVHGIDADKLVKELN EYFEKKEVLEHHHHHH ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9053.35 _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 PDB 2K53 . "Nmr Solution Structure Of A3dk08 Protein From Clostridium Thermocellum: Northeast Structural Genomics Consortium Target Cmr9" . . . . . 100.00 76 100.00 100.00 3.04e-47 . . . . 15822 1 2 no DBJ GAE89622 . "hypothetical protein JCM21531_3163 [[Clostridium] straminisolvens JCM 21531]" . . . . . 85.53 67 96.92 98.46 6.50e-38 . . . . 15822 1 3 no EMBL CDG37571 . "hypothetical protein CTHBC1_3006 [Ruminiclostridium thermocellum BC1]" . . . . . 89.47 68 100.00 100.00 2.66e-41 . . . . 15822 1 4 no GB ABN54287 . "Domain of unknown function DUF1858 [Ruminiclostridium thermocellum ATCC 27405]" . . . . . 89.47 68 100.00 100.00 2.66e-41 . . . . 15822 1 5 no GB ADU73722 . "Domain of unknown function DUF1858 [Ruminiclostridium thermocellum DSM 1313]" . . . . . 89.47 68 100.00 100.00 2.66e-41 . . . . 15822 1 6 no GB EEU00234 . "protein of unknown function DUF1858 [Ruminiclostridium thermocellum DSM 2360]" . . . . . 89.47 68 100.00 100.00 2.66e-41 . . . . 15822 1 7 no GB EFB38242 . "protein of unknown function DUF1858 [Ruminiclostridium thermocellum JW20]" . . . . . 89.47 68 100.00 100.00 2.66e-41 . . . . 15822 1 8 no GB EIC03356 . "protein of unknown function DUF1858 [Ruminiclostridium thermocellum YS]" . . . . . 89.47 68 100.00 100.00 2.66e-41 . . . . 15822 1 9 no REF WP_037294975 . "disulfide oxidoreductase [Ruminiclostridium thermocellum]" . . . . . 89.47 70 98.53 100.00 1.12e-40 . . . . 15822 1 10 no REF WP_038290015 . "disulfide oxidoreductase [[Clostridium] straminisolvens]" . . . . . 85.53 67 96.92 98.46 6.50e-38 . . . . 15822 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 . 15822 1 2 . LYS . 15822 1 3 . ILE . 15822 1 4 . THR . 15822 1 5 . LYS . 15822 1 6 . ASP . 15822 1 7 . MET . 15822 1 8 . ILE . 15822 1 9 . ILE . 15822 1 10 . ALA . 15822 1 11 . ASP . 15822 1 12 . VAL . 15822 1 13 . LEU . 15822 1 14 . GLN . 15822 1 15 . MET . 15822 1 16 . ASP . 15822 1 17 . ARG . 15822 1 18 . GLY . 15822 1 19 . THR . 15822 1 20 . ALA . 15822 1 21 . PRO . 15822 1 22 . ILE . 15822 1 23 . PHE . 15822 1 24 . ILE . 15822 1 25 . ASN . 15822 1 26 . ASN . 15822 1 27 . GLY . 15822 1 28 . MET . 15822 1 29 . HIS . 15822 1 30 . CYS . 15822 1 31 . LEU . 15822 1 32 . GLY . 15822 1 33 . CYS . 15822 1 34 . PRO . 15822 1 35 . SER . 15822 1 36 . SER . 15822 1 37 . MET . 15822 1 38 . GLY . 15822 1 39 . GLU . 15822 1 40 . SER . 15822 1 41 . ILE . 15822 1 42 . GLU . 15822 1 43 . ASP . 15822 1 44 . ALA . 15822 1 45 . CYS . 15822 1 46 . ALA . 15822 1 47 . VAL . 15822 1 48 . HIS . 15822 1 49 . GLY . 15822 1 50 . ILE . 15822 1 51 . ASP . 15822 1 52 . ALA . 15822 1 53 . ASP . 15822 1 54 . LYS . 15822 1 55 . LEU . 15822 1 56 . VAL . 15822 1 57 . LYS . 15822 1 58 . GLU . 15822 1 59 . LEU . 15822 1 60 . ASN . 15822 1 61 . GLU . 15822 1 62 . TYR . 15822 1 63 . PHE . 15822 1 64 . GLU . 15822 1 65 . LYS . 15822 1 66 . LYS . 15822 1 67 . GLU . 15822 1 68 . VAL . 15822 1 69 . LEU . 15822 1 70 . GLU . 15822 1 71 . HIS . 15822 1 72 . HIS . 15822 1 73 . HIS . 15822 1 74 . HIS . 15822 1 75 . HIS . 15822 1 76 . HIS . 15822 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 15822 1 . LYS 2 2 15822 1 . ILE 3 3 15822 1 . THR 4 4 15822 1 . LYS 5 5 15822 1 . ASP 6 6 15822 1 . MET 7 7 15822 1 . ILE 8 8 15822 1 . ILE 9 9 15822 1 . ALA 10 10 15822 1 . ASP 11 11 15822 1 . VAL 12 12 15822 1 . LEU 13 13 15822 1 . GLN 14 14 15822 1 . MET 15 15 15822 1 . ASP 16 16 15822 1 . ARG 17 17 15822 1 . GLY 18 18 15822 1 . THR 19 19 15822 1 . ALA 20 20 15822 1 . PRO 21 21 15822 1 . ILE 22 22 15822 1 . PHE 23 23 15822 1 . ILE 24 24 15822 1 . ASN 25 25 15822 1 . ASN 26 26 15822 1 . GLY 27 27 15822 1 . MET 28 28 15822 1 . HIS 29 29 15822 1 . CYS 30 30 15822 1 . LEU 31 31 15822 1 . GLY 32 32 15822 1 . CYS 33 33 15822 1 . PRO 34 34 15822 1 . SER 35 35 15822 1 . SER 36 36 15822 1 . MET 37 37 15822 1 . GLY 38 38 15822 1 . GLU 39 39 15822 1 . SER 40 40 15822 1 . ILE 41 41 15822 1 . GLU 42 42 15822 1 . ASP 43 43 15822 1 . ALA 44 44 15822 1 . CYS 45 45 15822 1 . ALA 46 46 15822 1 . VAL 47 47 15822 1 . HIS 48 48 15822 1 . GLY 49 49 15822 1 . ILE 50 50 15822 1 . ASP 51 51 15822 1 . ALA 52 52 15822 1 . ASP 53 53 15822 1 . LYS 54 54 15822 1 . LEU 55 55 15822 1 . VAL 56 56 15822 1 . LYS 57 57 15822 1 . GLU 58 58 15822 1 . LEU 59 59 15822 1 . ASN 60 60 15822 1 . GLU 61 61 15822 1 . TYR 62 62 15822 1 . PHE 63 63 15822 1 . GLU 64 64 15822 1 . LYS 65 65 15822 1 . LYS 66 66 15822 1 . GLU 67 67 15822 1 . VAL 68 68 15822 1 . LEU 69 69 15822 1 . GLU 70 70 15822 1 . HIS 71 71 15822 1 . HIS 72 72 15822 1 . HIS 73 73 15822 1 . HIS 74 74 15822 1 . HIS 75 75 15822 1 . HIS 76 76 15822 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 15822 _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 $A3DK08_Protein . 1515 organism . 'Clostridium thermocellum' 'Clostridium thermocellum' . . Bacteria . Clostridium thermocellum . . . . . . . . . . . . . . . . Cthe_3092 . . . . 15822 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 15822 _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 $A3DK08_Protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)+magic . . . . . . . . . . . . Vector . . 'pET 21-23C' . . . . . . 15822 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15822 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.91mM protein, 10mM DTT, 50uM DSS, 10% D2O, 0.02% NaN3, 5mM CaCl2, 100mM NaCl, 20mM MES, protease inhibitors added.' _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 'A3DK08 Protein' '[U-100% 13C; U-100% 15N]' . . 1 $A3DK08_Protein . . 0.91 . . mM 0.2 . . . 15822 1 2 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 15822 1 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 15822 1 4 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 15822 1 5 CaCl2 'natural abundance' . . . . . . 2 . . mM . . . . 15822 1 6 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 15822 1 7 MES 'natural abundance' . . . . . . 20 . . mM . . . . 15822 1 8 'protease inhibitor' 'natural abundance' . . . . . . 1x . . mM . . . . 15822 1 9 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15822 1 10 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15822 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15822 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.05mM protein, 10mM DTT, 50uM DSS, 10% D2O, 0.02% NaN3, 5mM CaCl2, 100mM NaCl, 20mM MES, protease inhibitors added.' _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 'A3DK08 Protein' '[U-10% 13C; U-99% 15N]' . . 1 $A3DK08_Protein . . 1.05 . . mM 0.2 . . . 15822 2 2 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 15822 2 3 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 15822 2 4 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 15822 2 5 CaCl2 'natural abundance' . . . . . . 2 . . mM . . . . 15822 2 6 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 15822 2 7 MES 'natural abundance' . . . . . . 20 . . mM . . . . 15822 2 8 'protease inhibitor' 'natural abundance' . . . . . . 1x . . mM . . . . 15822 2 9 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15822 2 10 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 15822 2 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 15822 _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' 105 . mM 15822 1 pH 6.5 . pH 15822 1 pressure 1 . atm 15822 1 temperature 293 . K 15822 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15822 _Software.ID 1 _Software.Name CNS _Software.Version 2.0.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15822 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15822 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15822 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15822 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15822 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15822 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with Chilliprobe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15822 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Equipped with Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15822 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 'Equipped with Chilliprobe' . . 15822 1 2 spectrometer_2 Bruker Avance . 800 'Equipped with Cryoprobe' . . 15822 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 15822 _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' yes 1 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15822 1 2 '2D 1H-15N HSQC' yes 2 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15822 1 3 '2D 1H-13C HSQC' yes 3 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15822 1 4 '2D 1H-13C HSQC' yes 4 . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15822 1 5 '3D CBCA(CO)NH' yes 5 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15822 1 6 '3D HNCACB' yes 6 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15822 1 7 '3D HNCO' yes 7 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15822 1 8 '3D HBHA(CO)NH' yes 8 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15822 1 9 '3D HCCH-TOCSY' yes 9 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15822 1 10 '3D 1H-13C NOESY' yes 10 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15822 1 11 '3D simultaneous CN NOESY' yes 11 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15822 1 stop_ save_ save_NMR_spectrometer_expt_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_1 _NMR_spec_expt.Entry_ID 15822 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_2D_V600_NHhsqc.fid/' . . . . . . . 15822 1 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_2D_V600_NHhsqc.fid/' . . . . . . . 15822 1 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_2D_V600_NHhsqc.fid/' . . . . . . . 15822 1 stop_ save_ save_NMR_spectrometer_expt_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_2 _NMR_spec_expt.Entry_ID 15822 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_2D_B800_NHhsqc/' . . . . . . . 15822 2 procs 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_2D_B800_NHhsqc/pdata/1/' . . . . . . . 15822 2 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_2D_B800_NHhsqc/' . . . . . . . 15822 2 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_2D_B800_NHhsqc/' . . . . . . . 15822 2 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_2D_B800_NHhsqc/' . . . . . . . 15822 2 stop_ save_ save_NMR_spectrometer_expt_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_3 _NMR_spec_expt.Entry_ID 15822 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_2D_V600_CHhsqc_aliphatic.fid/' . . . . . . . 15822 3 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_2D_V600_CHhsqc_aliphatic.fid/' . . . . . . . 15822 3 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_2D_V600_CHhsqc_aliphatic.fid/' . . . . . . . 15822 3 stop_ save_ save_NMR_spectrometer_expt_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_4 _NMR_spec_expt.Entry_ID 15822 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.005_NC5_NRCHHSQC.fid/' . . . . . . . 15822 4 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.005_NC5_NRCHHSQC.fid/' . . . . . . . 15822 4 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.005_NC5_NRCHHSQC.fid/' . . . . . . . 15822 4 stop_ save_ save_NMR_spectrometer_expt_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_5 _NMR_spec_expt.Entry_ID 15822 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_CBCAcoNH.fid/' . . . . . . . 15822 5 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_CBCAcoNH.fid/' . . . . . . . 15822 5 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_CBCAcoNH.fid/' . . . . . . . 15822 5 stop_ save_ save_NMR_spectrometer_expt_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_6 _NMR_spec_expt.Entry_ID 15822 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_HNCACB.fid/' . . . . . . . 15822 6 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_HNCACB.fid/' . . . . . . . 15822 6 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_HNCACB.fid/' . . . . . . . 15822 6 stop_ save_ save_NMR_spectrometer_expt_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_7 _NMR_spec_expt.Entry_ID 15822 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_HNCO.fid/' . . . . . . . 15822 7 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_HNCO.fid/' . . . . . . . 15822 7 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_HNCO.fid/' . . . . . . . 15822 7 stop_ save_ save_NMR_spectrometer_expt_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_8 _NMR_spec_expt.Entry_ID 15822 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D HBHA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_HBHAcoNH.fid/' . . . . . . . 15822 8 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_HBHAcoNH.fid/' . . . . . . . 15822 8 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_HBHAcoNH.fid/' . . . . . . . 15822 8 stop_ save_ save_NMR_spectrometer_expt_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_9 _NMR_spec_expt.Entry_ID 15822 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_HCCH_TOCSYarom.fid/' . . . . . . . 15822 9 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_HCCH_TOCSYarom.fid/' . . . . . . . 15822 9 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_V600_HCCH_TOCSYarom.fid/' . . . . . . . 15822 9 stop_ save_ save_NMR_spectrometer_expt_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_10 _NMR_spec_expt.Entry_ID 15822 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D 1H-13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_B800_13Cnoesy_Aromatic/' . . . . . . . 15822 10 procs 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_B800_13Cnoesy_Aromatic/pdata/1/' . . . . . . . 15822 10 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_B800_13Cnoesy_Aromatic/' . . . . . . . 15822 10 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_B800_13Cnoesy_Aromatic/' . . . . . . . 15822 10 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_B800_13Cnoesy_Aromatic/' . . . . . . . 15822 10 stop_ save_ save_NMR_spectrometer_expt_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_11 _NMR_spec_expt.Entry_ID 15822 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D simultaneous CN NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_B800_Simul_CNNOESY/' . . . . . . . 15822 11 procs 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_B800_Simul_CNNOESY/pdata/1/' . . . . . . . 15822 11 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_B800_Simul_CNNOESY/' . . . . . . . 15822 11 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_B800_Simul_CNNOESY/' . . . . . . . 15822 11 . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr15822/timedomain_data/CmR9.003_3D_B800_Simul_CNNOESY/' . . . . . . . 15822 11 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 15822 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Internal DSS was used to reference the proton Spectrum.' 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 0.0 external indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 15822 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 15822 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 15822 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 15822 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 15822 1 3 '2D 1H-13C HSQC' . . . 15822 1 4 '2D 1H-13C HSQC' . . . 15822 1 5 '3D CBCA(CO)NH' . . . 15822 1 6 '3D HNCACB' . . . 15822 1 7 '3D HNCO' . . . 15822 1 8 '3D HBHA(CO)NH' . . . 15822 1 9 '3D HCCH-TOCSY' . . . 15822 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 HA H 1 3.974 0.02 . 1 . . . . 1 Met HA . 15822 1 2 . 1 1 1 1 MET HB2 H 1 1.86 0.02 . 2 . . . . 1 Met HB2 . 15822 1 3 . 1 1 1 1 MET HB3 H 1 1.909 0.02 . 2 . . . . 1 Met HB3 . 15822 1 4 . 1 1 1 1 MET HE1 H 1 1.926 0.02 . 1 . . . . 1 Met HE . 15822 1 5 . 1 1 1 1 MET HE2 H 1 1.926 0.02 . 1 . . . . 1 Met HE . 15822 1 6 . 1 1 1 1 MET HE3 H 1 1.926 0.02 . 1 . . . . 1 Met HE . 15822 1 7 . 1 1 1 1 MET HG2 H 1 2.267 0.02 . 2 . . . . 1 Met HG2 . 15822 1 8 . 1 1 1 1 MET HG3 H 1 2.207 0.02 . 2 . . . . 1 Met HG3 . 15822 1 9 . 1 1 1 1 MET C C 13 171.602 0.2 . 1 . . . . 1 Met C . 15822 1 10 . 1 1 1 1 MET CA C 13 54.75 0.2 . 1 . . . . 1 Met CA . 15822 1 11 . 1 1 1 1 MET CB C 13 32.648 0.2 . 1 . . . . 1 Met CB . 15822 1 12 . 1 1 1 1 MET CE C 13 16.76 0.2 . 1 . . . . 1 Met CE . 15822 1 13 . 1 1 1 1 MET CG C 13 30.636 0.2 . 1 . . . . 1 Met CG . 15822 1 14 . 1 1 2 2 LYS H H 1 8.383 0.02 . 1 . . . . 2 Lys H . 15822 1 15 . 1 1 2 2 LYS HA H 1 4.314 0.02 . 1 . . . . 2 Lys HA . 15822 1 16 . 1 1 2 2 LYS HB2 H 1 1.665 0.02 . 2 . . . . 2 Lys HB2 . 15822 1 17 . 1 1 2 2 LYS HB3 H 1 1.665 0.02 . 2 . . . . 2 Lys HB3 . 15822 1 18 . 1 1 2 2 LYS HD2 H 1 1.543 0.02 . 2 . . . . 2 Lys HD2 . 15822 1 19 . 1 1 2 2 LYS HD3 H 1 1.543 0.02 . 2 . . . . 2 Lys HD3 . 15822 1 20 . 1 1 2 2 LYS HE2 H 1 2.84 0.02 . 2 . . . . 2 Lys HE2 . 15822 1 21 . 1 1 2 2 LYS HE3 H 1 2.84 0.02 . 2 . . . . 2 Lys HE3 . 15822 1 22 . 1 1 2 2 LYS HG2 H 1 1.205 0.02 . 2 . . . . 2 Lys HG2 . 15822 1 23 . 1 1 2 2 LYS HG3 H 1 1.313 0.02 . 2 . . . . 2 Lys HG3 . 15822 1 24 . 1 1 2 2 LYS C C 13 175.001 0.2 . 1 . . . . 2 Lys C . 15822 1 25 . 1 1 2 2 LYS CA C 13 56.188 0.2 . 1 . . . . 2 Lys CA . 15822 1 26 . 1 1 2 2 LYS CB C 13 33.481 0.2 . 1 . . . . 2 Lys CB . 15822 1 27 . 1 1 2 2 LYS CD C 13 28.857 0.2 . 1 . . . . 2 Lys CD . 15822 1 28 . 1 1 2 2 LYS CE C 13 41.99 0.2 . 1 . . . . 2 Lys CE . 15822 1 29 . 1 1 2 2 LYS CG C 13 24.598 0.2 . 1 . . . . 2 Lys CG . 15822 1 30 . 1 1 2 2 LYS N N 15 124.593 0.2 . 1 . . . . 2 Lys N . 15822 1 31 . 1 1 3 3 ILE H H 1 9.639 0.02 . 1 . . . . 3 Ile H . 15822 1 32 . 1 1 3 3 ILE HA H 1 4.510 0.02 . 1 . . . . 3 Ile HA . 15822 1 33 . 1 1 3 3 ILE HB H 1 1.929 0.02 . 1 . . . . 3 Ile HB . 15822 1 34 . 1 1 3 3 ILE HD11 H 1 0.596 0.02 . 1 . . . . 3 Ile HD1 . 15822 1 35 . 1 1 3 3 ILE HD12 H 1 0.596 0.02 . 1 . . . . 3 Ile HD1 . 15822 1 36 . 1 1 3 3 ILE HD13 H 1 0.596 0.02 . 1 . . . . 3 Ile HD1 . 15822 1 37 . 1 1 3 3 ILE HG12 H 1 1.61 0.02 . 2 . . . . 3 Ile HG12 . 15822 1 38 . 1 1 3 3 ILE HG13 H 1 1.246 0.02 . 2 . . . . 3 Ile HG13 . 15822 1 39 . 1 1 3 3 ILE HG21 H 1 0.935 0.02 . 1 . . . . 3 Ile HG2 . 15822 1 40 . 1 1 3 3 ILE HG22 H 1 0.935 0.02 . 1 . . . . 3 Ile HG2 . 15822 1 41 . 1 1 3 3 ILE HG23 H 1 0.935 0.02 . 1 . . . . 3 Ile HG2 . 15822 1 42 . 1 1 3 3 ILE C C 13 176.337 0.2 . 1 . . . . 3 Ile C . 15822 1 43 . 1 1 3 3 ILE CA C 13 58.009 0.2 . 1 . . . . 3 Ile CA . 15822 1 44 . 1 1 3 3 ILE CB C 13 36.405 0.2 . 1 . . . . 3 Ile CB . 15822 1 45 . 1 1 3 3 ILE CD1 C 13 10.194 0.2 . 1 . . . . 3 Ile CD1 . 15822 1 46 . 1 1 3 3 ILE CG1 C 13 27.87 0.2 . 1 . . . . 3 Ile CG1 . 15822 1 47 . 1 1 3 3 ILE CG2 C 13 18.58 0.2 . 1 . . . . 3 Ile CG2 . 15822 1 48 . 1 1 3 3 ILE N N 15 124.160 0.2 . 1 . . . . 3 Ile N . 15822 1 49 . 1 1 4 4 THR H H 1 7.637 0.02 . 1 . . . . 4 Thr H . 15822 1 50 . 1 1 4 4 THR HA H 1 4.795 0.02 . 1 . . . . 4 Thr HA . 15822 1 51 . 1 1 4 4 THR HB H 1 4.405 0.02 . 1 . . . . 4 Thr HB . 15822 1 52 . 1 1 4 4 THR HG21 H 1 1.105 0.02 . 1 . . . . 4 Thr HG2 . 15822 1 53 . 1 1 4 4 THR HG22 H 1 1.105 0.02 . 1 . . . . 4 Thr HG2 . 15822 1 54 . 1 1 4 4 THR HG23 H 1 1.105 0.02 . 1 . . . . 4 Thr HG2 . 15822 1 55 . 1 1 4 4 THR C C 13 175.818 0.2 . 1 . . . . 4 Thr C . 15822 1 56 . 1 1 4 4 THR CA C 13 59.550 0.2 . 1 . . . . 4 Thr CA . 15822 1 57 . 1 1 4 4 THR CB C 13 71.365 0.2 . 1 . . . . 4 Thr CB . 15822 1 58 . 1 1 4 4 THR CG2 C 13 22.141 0.2 . 1 . . . . 4 Thr CG2 . 15822 1 59 . 1 1 4 4 THR N N 15 115.631 0.2 . 1 . . . . 4 Thr N . 15822 1 60 . 1 1 5 5 LYS H H 1 9.100 0.02 . 1 . . . . 5 Lys H . 15822 1 61 . 1 1 5 5 LYS HA H 1 3.910 0.02 . 1 . . . . 5 Lys HA . 15822 1 62 . 1 1 5 5 LYS HB2 H 1 1.736 0.02 . 2 . . . . 5 Lys HB2 . 15822 1 63 . 1 1 5 5 LYS HB3 H 1 1.79 0.02 . 2 . . . . 5 Lys HB3 . 15822 1 64 . 1 1 5 5 LYS HD2 H 1 1.480 0.02 . 2 . . . . 5 Lys HD2 . 15822 1 65 . 1 1 5 5 LYS HD3 H 1 1.480 0.02 . 2 . . . . 5 Lys HD3 . 15822 1 66 . 1 1 5 5 LYS HE2 H 1 2.889 0.02 . 2 . . . . 5 Lys HE2 . 15822 1 67 . 1 1 5 5 LYS HE3 H 1 2.889 0.02 . 2 . . . . 5 Lys HE3 . 15822 1 68 . 1 1 5 5 LYS HG2 H 1 1.450 0.02 . 2 . . . . 5 Lys HG2 . 15822 1 69 . 1 1 5 5 LYS HG3 H 1 1.450 0.02 . 2 . . . . 5 Lys HG3 . 15822 1 70 . 1 1 5 5 LYS C C 13 173.504 0.2 . 1 . . . . 5 Lys C . 15822 1 71 . 1 1 5 5 LYS CA C 13 58.73 0.2 . 1 . . . . 5 Lys CA . 15822 1 72 . 1 1 5 5 LYS CB C 13 32.584 0.2 . 1 . . . . 5 Lys CB . 15822 1 73 . 1 1 5 5 LYS CD C 13 29.58 0.2 . 1 . . . . 5 Lys CD . 15822 1 74 . 1 1 5 5 LYS CE C 13 41.995 0.2 . 1 . . . . 5 Lys CE . 15822 1 75 . 1 1 5 5 LYS CG C 13 24.330 0.2 . 1 . . . . 5 Lys CG . 15822 1 76 . 1 1 5 5 LYS N N 15 117.257 0.2 . 1 . . . . 5 Lys N . 15822 1 77 . 1 1 6 6 ASP H H 1 8.542 0.02 . 1 . . . . 6 Asp H . 15822 1 78 . 1 1 6 6 ASP HA H 1 4.577 0.02 . 1 . . . . 6 Asp HA . 15822 1 79 . 1 1 6 6 ASP HB2 H 1 2.653 0.02 . 2 . . . . 6 Asp HB2 . 15822 1 80 . 1 1 6 6 ASP HB3 H 1 2.653 0.02 . 2 . . . . 6 Asp HB3 . 15822 1 81 . 1 1 6 6 ASP C C 13 176.227 0.2 . 1 . . . . 6 Asp C . 15822 1 82 . 1 1 6 6 ASP CA C 13 53.772 0.2 . 1 . . . . 6 Asp CA . 15822 1 83 . 1 1 6 6 ASP CB C 13 40.478 0.2 . 1 . . . . 6 Asp CB . 15822 1 84 . 1 1 6 6 ASP N N 15 115.528 0.2 . 1 . . . . 6 Asp N . 15822 1 85 . 1 1 7 7 MET H H 1 7.545 0.02 . 1 . . . . 7 Met H . 15822 1 86 . 1 1 7 7 MET HA H 1 4.037 0.02 . 1 . . . . 7 Met HA . 15822 1 87 . 1 1 7 7 MET HB2 H 1 1.981 0.02 . 2 . . . . 7 Met HB2 . 15822 1 88 . 1 1 7 7 MET HB3 H 1 1.981 0.02 . 2 . . . . 7 Met HB3 . 15822 1 89 . 1 1 7 7 MET HE1 H 1 2.224 0.02 . 1 . . . . 7 Met HE . 15822 1 90 . 1 1 7 7 MET HE2 H 1 2.224 0.02 . 1 . . . . 7 Met HE . 15822 1 91 . 1 1 7 7 MET HE3 H 1 2.224 0.02 . 1 . . . . 7 Met HE . 15822 1 92 . 1 1 7 7 MET HG2 H 1 2.476 0.02 . 2 . . . . 7 Met HG2 . 15822 1 93 . 1 1 7 7 MET HG3 H 1 2.967 0.02 . 2 . . . . 7 Met HG3 . 15822 1 94 . 1 1 7 7 MET C C 13 174.214 0.2 . 1 . . . . 7 Met C . 15822 1 95 . 1 1 7 7 MET CA C 13 57.578 0.2 . 1 . . . . 7 Met CA . 15822 1 96 . 1 1 7 7 MET CB C 13 33.295 0.2 . 1 . . . . 7 Met CB . 15822 1 97 . 1 1 7 7 MET CE C 13 17.68 0.2 . 1 . . . . 7 Met CE . 15822 1 98 . 1 1 7 7 MET CG C 13 33.86 0.2 . 1 . . . . 7 Met CG . 15822 1 99 . 1 1 7 7 MET N N 15 119.925 0.2 . 1 . . . . 7 Met N . 15822 1 100 . 1 1 8 8 ILE H H 1 8.721 0.02 . 1 . . . . 8 Ile H . 15822 1 101 . 1 1 8 8 ILE HA H 1 4.110 0.02 . 1 . . . . 8 Ile HA . 15822 1 102 . 1 1 8 8 ILE HB H 1 1.978 0.02 . 1 . . . . 8 Ile HB . 15822 1 103 . 1 1 8 8 ILE HD11 H 1 0.692 0.02 . 1 . . . . 8 Ile HD1 . 15822 1 104 . 1 1 8 8 ILE HD12 H 1 0.692 0.02 . 1 . . . . 8 Ile HD1 . 15822 1 105 . 1 1 8 8 ILE HD13 H 1 0.692 0.02 . 1 . . . . 8 Ile HD1 . 15822 1 106 . 1 1 8 8 ILE HG12 H 1 1.379 0.02 . 2 . . . . 8 Ile HG12 . 15822 1 107 . 1 1 8 8 ILE HG13 H 1 1.488 0.02 . 2 . . . . 8 Ile HG13 . 15822 1 108 . 1 1 8 8 ILE HG21 H 1 0.940 0.02 . 1 . . . . 8 Ile HG2 . 15822 1 109 . 1 1 8 8 ILE HG22 H 1 0.940 0.02 . 1 . . . . 8 Ile HG2 . 15822 1 110 . 1 1 8 8 ILE HG23 H 1 0.940 0.02 . 1 . . . . 8 Ile HG2 . 15822 1 111 . 1 1 8 8 ILE C C 13 178.731 0.2 . 1 . . . . 8 Ile C . 15822 1 112 . 1 1 8 8 ILE CA C 13 59.06 0.2 . 1 . . . . 8 Ile CA . 15822 1 113 . 1 1 8 8 ILE CB C 13 36.472 0.2 . 1 . . . . 8 Ile CB . 15822 1 114 . 1 1 8 8 ILE CD1 C 13 9.856 0.2 . 1 . . . . 8 Ile CD1 . 15822 1 115 . 1 1 8 8 ILE CG1 C 13 27.727 0.2 . 1 . . . . 8 Ile CG1 . 15822 1 116 . 1 1 8 8 ILE CG2 C 13 18.349 0.2 . 1 . . . . 8 Ile CG2 . 15822 1 117 . 1 1 8 8 ILE N N 15 121.085 0.2 . 1 . . . . 8 Ile N . 15822 1 118 . 1 1 9 9 ILE H H 1 8.522 0.02 . 1 . . . . 9 Ile H . 15822 1 119 . 1 1 9 9 ILE HA H 1 3.238 0.02 . 1 . . . . 9 Ile HA . 15822 1 120 . 1 1 9 9 ILE HB H 1 1.910 0.02 . 1 . . . . 9 Ile HB . 15822 1 121 . 1 1 9 9 ILE HD11 H 1 0.685 0.02 . 1 . . . . 9 Ile HD1 . 15822 1 122 . 1 1 9 9 ILE HD12 H 1 0.685 0.02 . 1 . . . . 9 Ile HD1 . 15822 1 123 . 1 1 9 9 ILE HD13 H 1 0.685 0.02 . 1 . . . . 9 Ile HD1 . 15822 1 124 . 1 1 9 9 ILE HG12 H 1 1.722 0.02 . 2 . . . . 9 Ile HG12 . 15822 1 125 . 1 1 9 9 ILE HG13 H 1 0.735 0.02 . 2 . . . . 9 Ile HG13 . 15822 1 126 . 1 1 9 9 ILE HG21 H 1 0.195 0.02 . 1 . . . . 9 Ile HG2 . 15822 1 127 . 1 1 9 9 ILE HG22 H 1 0.195 0.02 . 1 . . . . 9 Ile HG2 . 15822 1 128 . 1 1 9 9 ILE HG23 H 1 0.195 0.02 . 1 . . . . 9 Ile HG2 . 15822 1 129 . 1 1 9 9 ILE C C 13 178.227 0.2 . 1 . . . . 9 Ile C . 15822 1 130 . 1 1 9 9 ILE CA C 13 67.72 0.2 . 1 . . . . 9 Ile CA . 15822 1 131 . 1 1 9 9 ILE CB C 13 37.078 0.2 . 1 . . . . 9 Ile CB . 15822 1 132 . 1 1 9 9 ILE CD1 C 13 14.07 0.2 . 1 . . . . 9 Ile CD1 . 15822 1 133 . 1 1 9 9 ILE CG1 C 13 30.74 0.2 . 1 . . . . 9 Ile CG1 . 15822 1 134 . 1 1 9 9 ILE CG2 C 13 16.420 0.2 . 1 . . . . 9 Ile CG2 . 15822 1 135 . 1 1 9 9 ILE N N 15 128.907 0.2 . 1 . . . . 9 Ile N . 15822 1 136 . 1 1 10 10 ALA H H 1 8.578 0.02 . 1 . . . . 10 Ala H . 15822 1 137 . 1 1 10 10 ALA HA H 1 3.837 0.02 . 1 . . . . 10 Ala HA . 15822 1 138 . 1 1 10 10 ALA HB1 H 1 1.306 0.02 . 1 . . . . 10 Ala HB . 15822 1 139 . 1 1 10 10 ALA HB2 H 1 1.306 0.02 . 1 . . . . 10 Ala HB . 15822 1 140 . 1 1 10 10 ALA HB3 H 1 1.306 0.02 . 1 . . . . 10 Ala HB . 15822 1 141 . 1 1 10 10 ALA C C 13 179.790 0.2 . 1 . . . . 10 Ala C . 15822 1 142 . 1 1 10 10 ALA CA C 13 55.447 0.2 . 1 . . . . 10 Ala CA . 15822 1 143 . 1 1 10 10 ALA CB C 13 19.000 0.2 . 1 . . . . 10 Ala CB . 15822 1 144 . 1 1 10 10 ALA N N 15 118.416 0.2 . 1 . . . . 10 Ala N . 15822 1 145 . 1 1 11 11 ASP H H 1 7.10 0.02 . 1 . . . . 11 Asp H . 15822 1 146 . 1 1 11 11 ASP HA H 1 4.38 0.02 . 1 . . . . 11 Asp HA . 15822 1 147 . 1 1 11 11 ASP HB2 H 1 3.037 0.02 . 2 . . . . 11 Asp HB2 . 15822 1 148 . 1 1 11 11 ASP HB3 H 1 2.612 0.02 . 2 . . . . 11 Asp HB3 . 15822 1 149 . 1 1 11 11 ASP C C 13 178.903 0.2 . 1 . . . . 11 Asp C . 15822 1 150 . 1 1 11 11 ASP CA C 13 56.979 0.2 . 1 . . . . 11 Asp CA . 15822 1 151 . 1 1 11 11 ASP CB C 13 39.520 0.2 . 1 . . . . 11 Asp CB . 15822 1 152 . 1 1 11 11 ASP N N 15 116.224 0.2 . 1 . . . . 11 Asp N . 15822 1 153 . 1 1 12 12 VAL H H 1 7.723 0.02 . 1 . . . . 12 Val H . 15822 1 154 . 1 1 12 12 VAL HA H 1 3.862 0.02 . 1 . . . . 12 Val HA . 15822 1 155 . 1 1 12 12 VAL HB H 1 2.461 0.02 . 1 . . . . 12 Val HB . 15822 1 156 . 1 1 12 12 VAL HG11 H 1 1.351 0.02 . 1 . . . . 12 Val HG1 . 15822 1 157 . 1 1 12 12 VAL HG12 H 1 1.351 0.02 . 1 . . . . 12 Val HG1 . 15822 1 158 . 1 1 12 12 VAL HG13 H 1 1.351 0.02 . 1 . . . . 12 Val HG1 . 15822 1 159 . 1 1 12 12 VAL HG21 H 1 1.154 0.02 . 1 . . . . 12 Val HG2 . 15822 1 160 . 1 1 12 12 VAL HG22 H 1 1.154 0.02 . 1 . . . . 12 Val HG2 . 15822 1 161 . 1 1 12 12 VAL HG23 H 1 1.154 0.02 . 1 . . . . 12 Val HG2 . 15822 1 162 . 1 1 12 12 VAL C C 13 177.664 0.2 . 1 . . . . 12 Val C . 15822 1 163 . 1 1 12 12 VAL CA C 13 66.656 0.2 . 1 . . . . 12 Val CA . 15822 1 164 . 1 1 12 12 VAL CB C 13 31.98 0.2 . 1 . . . . 12 Val CB . 15822 1 165 . 1 1 12 12 VAL CG1 C 13 22.109 0.2 . 1 . . . . 12 Val CG1 . 15822 1 166 . 1 1 12 12 VAL CG2 C 13 22.978 0.2 . 1 . . . . 12 Val CG2 . 15822 1 167 . 1 1 12 12 VAL N N 15 123.054 0.2 . 1 . . . . 12 Val N . 15822 1 168 . 1 1 13 13 LEU H H 1 7.995 0.02 . 1 . . . . 13 Leu H . 15822 1 169 . 1 1 13 13 LEU HA H 1 3.945 0.02 . 1 . . . . 13 Leu HA . 15822 1 170 . 1 1 13 13 LEU HB2 H 1 1.327 0.02 . 2 . . . . 13 Leu HB2 . 15822 1 171 . 1 1 13 13 LEU HB3 H 1 1.623 0.02 . 2 . . . . 13 Leu HB3 . 15822 1 172 . 1 1 13 13 LEU HD11 H 1 0.639 0.02 . 1 . . . . 13 Leu HD1 . 15822 1 173 . 1 1 13 13 LEU HD12 H 1 0.639 0.02 . 1 . . . . 13 Leu HD1 . 15822 1 174 . 1 1 13 13 LEU HD13 H 1 0.639 0.02 . 1 . . . . 13 Leu HD1 . 15822 1 175 . 1 1 13 13 LEU HD21 H 1 0.783 0.02 . 1 . . . . 13 Leu HD2 . 15822 1 176 . 1 1 13 13 LEU HD22 H 1 0.783 0.02 . 1 . . . . 13 Leu HD2 . 15822 1 177 . 1 1 13 13 LEU HD23 H 1 0.783 0.02 . 1 . . . . 13 Leu HD2 . 15822 1 178 . 1 1 13 13 LEU HG H 1 1.476 0.02 . 1 . . . . 13 Leu HG . 15822 1 179 . 1 1 13 13 LEU C C 13 175.458 0.2 . 1 . . . . 13 Leu C . 15822 1 180 . 1 1 13 13 LEU CA C 13 57.259 0.2 . 1 . . . . 13 Leu CA . 15822 1 181 . 1 1 13 13 LEU CB C 13 42.14 0.2 . 1 . . . . 13 Leu CB . 15822 1 182 . 1 1 13 13 LEU CD1 C 13 26.809 0.2 . 1 . . . . 13 Leu CD1 . 15822 1 183 . 1 1 13 13 LEU CD2 C 13 23.12 0.2 . 1 . . . . 13 Leu CD2 . 15822 1 184 . 1 1 13 13 LEU CG C 13 27.16 0.2 . 1 . . . . 13 Leu CG . 15822 1 185 . 1 1 13 13 LEU N N 15 118.291 0.2 . 1 . . . . 13 Leu N . 15822 1 186 . 1 1 14 14 GLN H H 1 7.58 0.02 . 1 . . . . 14 Gln H . 15822 1 187 . 1 1 14 14 GLN HA H 1 3.988 0.02 . 1 . . . . 14 Gln HA . 15822 1 188 . 1 1 14 14 GLN HB2 H 1 2.105 0.02 . 2 . . . . 14 Gln HB2 . 15822 1 189 . 1 1 14 14 GLN HB3 H 1 2.170 0.02 . 2 . . . . 14 Gln HB3 . 15822 1 190 . 1 1 14 14 GLN HE21 H 1 6.839 0.02 . 2 . . . . 14 Gln HE21 . 15822 1 191 . 1 1 14 14 GLN HE22 H 1 7.454 0.02 . 2 . . . . 14 Gln HE22 . 15822 1 192 . 1 1 14 14 GLN HG2 H 1 2.422 0.02 . 2 . . . . 14 Gln HG2 . 15822 1 193 . 1 1 14 14 GLN HG3 H 1 2.422 0.02 . 2 . . . . 14 Gln HG3 . 15822 1 194 . 1 1 14 14 GLN C C 13 178.311 0.2 . 1 . . . . 14 Gln C . 15822 1 195 . 1 1 14 14 GLN CA C 13 57.659 0.2 . 1 . . . . 14 Gln CA . 15822 1 196 . 1 1 14 14 GLN CB C 13 28.70 0.2 . 1 . . . . 14 Gln CB . 15822 1 197 . 1 1 14 14 GLN CG C 13 34.036 0.2 . 1 . . . . 14 Gln CG . 15822 1 198 . 1 1 14 14 GLN N N 15 114.621 0.2 . 1 . . . . 14 Gln N . 15822 1 199 . 1 1 14 14 GLN NE2 N 15 112.00 0.2 . 1 . . . . 14 Gln NE2 . 15822 1 200 . 1 1 15 15 MET H H 1 7.675 0.02 . 1 . . . . 15 Met H . 15822 1 201 . 1 1 15 15 MET HA H 1 4.069 0.02 . 1 . . . . 15 Met HA . 15822 1 202 . 1 1 15 15 MET HB2 H 1 2.542 0.02 . 2 . . . . 15 Met HB2 . 15822 1 203 . 1 1 15 15 MET HB3 H 1 2.195 0.02 . 2 . . . . 15 Met HB3 . 15822 1 204 . 1 1 15 15 MET HE1 H 1 1.846 0.02 . 1 . . . . 15 Met HE . 15822 1 205 . 1 1 15 15 MET HE2 H 1 1.846 0.02 . 1 . . . . 15 Met HE . 15822 1 206 . 1 1 15 15 MET HE3 H 1 1.846 0.02 . 1 . . . . 15 Met HE . 15822 1 207 . 1 1 15 15 MET HG2 H 1 2.553 0.02 . 2 . . . . 15 Met HG2 . 15822 1 208 . 1 1 15 15 MET HG3 H 1 2.875 0.02 . 2 . . . . 15 Met HG3 . 15822 1 209 . 1 1 15 15 MET C C 13 177.780 0.2 . 1 . . . . 15 Met C . 15822 1 210 . 1 1 15 15 MET CA C 13 59.42 0.2 . 1 . . . . 15 Met CA . 15822 1 211 . 1 1 15 15 MET CB C 13 33.423 0.2 . 1 . . . . 15 Met CB . 15822 1 212 . 1 1 15 15 MET CE C 13 16.98 0.2 . 1 . . . . 15 Met CE . 15822 1 213 . 1 1 15 15 MET CG C 13 32.05 0.2 . 1 . . . . 15 Met CG . 15822 1 214 . 1 1 15 15 MET N N 15 119.587 0.2 . 1 . . . . 15 Met N . 15822 1 215 . 1 1 16 16 ASP H H 1 7.520 0.02 . 1 . . . . 16 Asp H . 15822 1 216 . 1 1 16 16 ASP HA H 1 4.613 0.02 . 1 . . . . 16 Asp HA . 15822 1 217 . 1 1 16 16 ASP HB2 H 1 3.147 0.02 . 2 . . . . 16 Asp HB2 . 15822 1 218 . 1 1 16 16 ASP HB3 H 1 2.857 0.02 . 2 . . . . 16 Asp HB3 . 15822 1 219 . 1 1 16 16 ASP C C 13 175.706 0.2 . 1 . . . . 16 Asp C . 15822 1 220 . 1 1 16 16 ASP CA C 13 55.090 0.2 . 1 . . . . 16 Asp CA . 15822 1 221 . 1 1 16 16 ASP CB C 13 43.46 0.2 . 1 . . . . 16 Asp CB . 15822 1 222 . 1 1 16 16 ASP N N 15 113.838 0.2 . 1 . . . . 16 Asp N . 15822 1 223 . 1 1 17 17 ARG H H 1 9.352 0.02 . 1 . . . . 17 Arg H . 15822 1 224 . 1 1 17 17 ARG HA H 1 4.253 0.02 . 1 . . . . 17 Arg HA . 15822 1 225 . 1 1 17 17 ARG HB2 H 1 1.944 0.02 . 2 . . . . 17 Arg HB2 . 15822 1 226 . 1 1 17 17 ARG HB3 H 1 1.944 0.02 . 2 . . . . 17 Arg HB3 . 15822 1 227 . 1 1 17 17 ARG HD2 H 1 3.193 0.02 . 2 . . . . 17 Arg HD2 . 15822 1 228 . 1 1 17 17 ARG HD3 H 1 3.193 0.02 . 2 . . . . 17 Arg HD3 . 15822 1 229 . 1 1 17 17 ARG HG2 H 1 1.826 0.02 . 2 . . . . 17 Arg HG2 . 15822 1 230 . 1 1 17 17 ARG HG3 H 1 1.751 0.02 . 2 . . . . 17 Arg HG3 . 15822 1 231 . 1 1 17 17 ARG C C 13 178.889 0.2 . 1 . . . . 17 Arg C . 15822 1 232 . 1 1 17 17 ARG CA C 13 58.566 0.2 . 1 . . . . 17 Arg CA . 15822 1 233 . 1 1 17 17 ARG CB C 13 29.28 0.2 . 1 . . . . 17 Arg CB . 15822 1 234 . 1 1 17 17 ARG CD C 13 43.124 0.2 . 1 . . . . 17 Arg CD . 15822 1 235 . 1 1 17 17 ARG CG C 13 27.33 0.2 . 1 . . . . 17 Arg CG . 15822 1 236 . 1 1 17 17 ARG N N 15 131.098 0.2 . 1 . . . . 17 Arg N . 15822 1 237 . 1 1 18 18 GLY H H 1 9.534 0.02 . 1 . . . . 18 Gly H . 15822 1 238 . 1 1 18 18 GLY HA2 H 1 3.857 0.02 . 2 . . . . 18 Gly HA2 . 15822 1 239 . 1 1 18 18 GLY HA3 H 1 3.946 0.02 . 2 . . . . 18 Gly HA3 . 15822 1 240 . 1 1 18 18 GLY C C 13 173.747 0.2 . 1 . . . . 18 Gly C . 15822 1 241 . 1 1 18 18 GLY CA C 13 45.82 0.2 . 1 . . . . 18 Gly CA . 15822 1 242 . 1 1 18 18 GLY N N 15 111.218 0.2 . 1 . . . . 18 Gly N . 15822 1 243 . 1 1 19 19 THR H H 1 7.486 0.02 . 1 . . . . 19 Thr H . 15822 1 244 . 1 1 19 19 THR HA H 1 3.293 0.02 . 1 . . . . 19 Thr HA . 15822 1 245 . 1 1 19 19 THR HB H 1 3.87 0.02 . 1 . . . . 19 Thr HB . 15822 1 246 . 1 1 19 19 THR HG21 H 1 0.828 0.02 . 1 . . . . 19 Thr HG2 . 15822 1 247 . 1 1 19 19 THR HG22 H 1 0.828 0.02 . 1 . . . . 19 Thr HG2 . 15822 1 248 . 1 1 19 19 THR HG23 H 1 0.828 0.02 . 1 . . . . 19 Thr HG2 . 15822 1 249 . 1 1 19 19 THR C C 13 177.067 0.2 . 1 . . . . 19 Thr C . 15822 1 250 . 1 1 19 19 THR CA C 13 63.09 0.2 . 1 . . . . 19 Thr CA . 15822 1 251 . 1 1 19 19 THR CB C 13 69.96 0.2 . 1 . . . . 19 Thr CB . 15822 1 252 . 1 1 19 19 THR CG2 C 13 24.41 0.2 . 1 . . . . 19 Thr CG2 . 15822 1 253 . 1 1 19 19 THR N N 15 106.889 0.2 . 1 . . . . 19 Thr N . 15822 1 254 . 1 1 20 20 ALA H H 1 7.648 0.02 . 1 . . . . 20 Ala H . 15822 1 255 . 1 1 20 20 ALA HA H 1 4.246 0.02 . 1 . . . . 20 Ala HA . 15822 1 256 . 1 1 20 20 ALA HB1 H 1 1.500 0.02 . 1 . . . . 20 Ala HB . 15822 1 257 . 1 1 20 20 ALA HB2 H 1 1.500 0.02 . 1 . . . . 20 Ala HB . 15822 1 258 . 1 1 20 20 ALA HB3 H 1 1.500 0.02 . 1 . . . . 20 Ala HB . 15822 1 259 . 1 1 20 20 ALA CA C 13 57.78 0.2 . 1 . . . . 20 Ala CA . 15822 1 260 . 1 1 20 20 ALA CB C 13 15.96 0.2 . 1 . . . . 20 Ala CB . 15822 1 261 . 1 1 20 20 ALA N N 15 125.258 0.2 . 1 . . . . 20 Ala N . 15822 1 262 . 1 1 21 21 PRO HA H 1 4.169 0.02 . 1 . . . . 21 Pro HA . 15822 1 263 . 1 1 21 21 PRO HB2 H 1 1.673 0.02 . 2 . . . . 21 Pro HB2 . 15822 1 264 . 1 1 21 21 PRO HB3 H 1 2.269 0.02 . 2 . . . . 21 Pro HB3 . 15822 1 265 . 1 1 21 21 PRO HD2 H 1 3.523 0.02 . 2 . . . . 21 Pro HD2 . 15822 1 266 . 1 1 21 21 PRO HD3 H 1 3.649 0.02 . 2 . . . . 21 Pro HD3 . 15822 1 267 . 1 1 21 21 PRO HG2 H 1 1.87 0.02 . 2 . . . . 21 Pro HG2 . 15822 1 268 . 1 1 21 21 PRO HG3 H 1 1.925 0.02 . 2 . . . . 21 Pro HG3 . 15822 1 269 . 1 1 21 21 PRO C C 13 177.812 0.2 . 1 . . . . 21 Pro C . 15822 1 270 . 1 1 21 21 PRO CA C 13 65.63 0.2 . 1 . . . . 21 Pro CA . 15822 1 271 . 1 1 21 21 PRO CB C 13 31.22 0.2 . 1 . . . . 21 Pro CB . 15822 1 272 . 1 1 21 21 PRO CD C 13 50.12 0.2 . 1 . . . . 21 Pro CD . 15822 1 273 . 1 1 21 21 PRO CG C 13 28.25 0.2 . 1 . . . . 21 Pro CG . 15822 1 274 . 1 1 22 22 ILE H H 1 7.12 0.02 . 1 . . . . 22 Ile H . 15822 1 275 . 1 1 22 22 ILE HA H 1 3.622 0.02 . 1 . . . . 22 Ile HA . 15822 1 276 . 1 1 22 22 ILE HB H 1 1.644 0.02 . 1 . . . . 22 Ile HB . 15822 1 277 . 1 1 22 22 ILE HD11 H 1 0.516 0.02 . 1 . . . . 22 Ile HD1 . 15822 1 278 . 1 1 22 22 ILE HD12 H 1 0.516 0.02 . 1 . . . . 22 Ile HD1 . 15822 1 279 . 1 1 22 22 ILE HD13 H 1 0.516 0.02 . 1 . . . . 22 Ile HD1 . 15822 1 280 . 1 1 22 22 ILE HG12 H 1 0.903 0.02 . 2 . . . . 22 Ile HG12 . 15822 1 281 . 1 1 22 22 ILE HG13 H 1 1.293 0.02 . 2 . . . . 22 Ile HG13 . 15822 1 282 . 1 1 22 22 ILE HG21 H 1 0.470 0.02 . 1 . . . . 22 Ile HG2 . 15822 1 283 . 1 1 22 22 ILE HG22 H 1 0.470 0.02 . 1 . . . . 22 Ile HG2 . 15822 1 284 . 1 1 22 22 ILE HG23 H 1 0.470 0.02 . 1 . . . . 22 Ile HG2 . 15822 1 285 . 1 1 22 22 ILE C C 13 179.561 0.2 . 1 . . . . 22 Ile C . 15822 1 286 . 1 1 22 22 ILE CA C 13 64.64 0.2 . 1 . . . . 22 Ile CA . 15822 1 287 . 1 1 22 22 ILE CB C 13 37.20 0.2 . 1 . . . . 22 Ile CB . 15822 1 288 . 1 1 22 22 ILE CD1 C 13 14.07 0.2 . 1 . . . . 22 Ile CD1 . 15822 1 289 . 1 1 22 22 ILE CG1 C 13 28.54 0.2 . 1 . . . . 22 Ile CG1 . 15822 1 290 . 1 1 22 22 ILE CG2 C 13 17.51 0.2 . 1 . . . . 22 Ile CG2 . 15822 1 291 . 1 1 22 22 ILE N N 15 117.089 0.2 . 1 . . . . 22 Ile N . 15822 1 292 . 1 1 23 23 PHE H H 1 7.411 0.02 . 1 . . . . 23 Phe H . 15822 1 293 . 1 1 23 23 PHE HA H 1 3.919 0.02 . 1 . . . . 23 Phe HA . 15822 1 294 . 1 1 23 23 PHE HB2 H 1 3.09 0.02 . 2 . . . . 23 Phe HB2 . 15822 1 295 . 1 1 23 23 PHE HB3 H 1 3.257 0.02 . 2 . . . . 23 Phe HB3 . 15822 1 296 . 1 1 23 23 PHE HD1 H 1 7.255 0.02 . 2 . . . . 23 Phe HD1 . 15822 1 297 . 1 1 23 23 PHE HD2 H 1 7.255 0.02 . 2 . . . . 23 Phe HD2 . 15822 1 298 . 1 1 23 23 PHE HE1 H 1 7.08 0.02 . 2 . . . . 23 Phe HE1 . 15822 1 299 . 1 1 23 23 PHE HE2 H 1 7.08 0.02 . 2 . . . . 23 Phe HE2 . 15822 1 300 . 1 1 23 23 PHE HZ H 1 6.917 0.02 . 1 . . . . 23 Phe HZ . 15822 1 301 . 1 1 23 23 PHE C C 13 178.486 0.2 . 1 . . . . 23 Phe C . 15822 1 302 . 1 1 23 23 PHE CA C 13 63.45 0.2 . 1 . . . . 23 Phe CA . 15822 1 303 . 1 1 23 23 PHE CB C 13 38.74 0.2 . 1 . . . . 23 Phe CB . 15822 1 304 . 1 1 23 23 PHE CD1 C 13 132.6 0.2 . 2 . . . . 23 Phe CD1 . 15822 1 305 . 1 1 23 23 PHE CD2 C 13 132.6 0.2 . 2 . . . . 23 Phe CD2 . 15822 1 306 . 1 1 23 23 PHE CE1 C 13 130.9 0.2 . 2 . . . . 23 Phe CE1 . 15822 1 307 . 1 1 23 23 PHE CE2 C 13 130.9 0.2 . 2 . . . . 23 Phe CE2 . 15822 1 308 . 1 1 23 23 PHE CZ C 13 129.3 0.2 . 1 . . . . 23 Phe CZ . 15822 1 309 . 1 1 23 23 PHE N N 15 118.753 0.2 . 1 . . . . 23 Phe N . 15822 1 310 . 1 1 24 24 ILE H H 1 8.077 0.02 . 1 . . . . 24 Ile H . 15822 1 311 . 1 1 24 24 ILE HA H 1 3.503 0.02 . 1 . . . . 24 Ile HA . 15822 1 312 . 1 1 24 24 ILE HB H 1 1.717 0.02 . 1 . . . . 24 Ile HB . 15822 1 313 . 1 1 24 24 ILE HD11 H 1 0.768 0.02 . 1 . . . . 24 Ile HD1 . 15822 1 314 . 1 1 24 24 ILE HD12 H 1 0.768 0.02 . 1 . . . . 24 Ile HD1 . 15822 1 315 . 1 1 24 24 ILE HD13 H 1 0.768 0.02 . 1 . . . . 24 Ile HD1 . 15822 1 316 . 1 1 24 24 ILE HG12 H 1 1.117 0.02 . 2 . . . . 24 Ile HG12 . 15822 1 317 . 1 1 24 24 ILE HG13 H 1 1.605 0.02 . 2 . . . . 24 Ile HG13 . 15822 1 318 . 1 1 24 24 ILE HG21 H 1 0.816 0.02 . 1 . . . . 24 Ile HG2 . 15822 1 319 . 1 1 24 24 ILE HG22 H 1 0.816 0.02 . 1 . . . . 24 Ile HG2 . 15822 1 320 . 1 1 24 24 ILE HG23 H 1 0.816 0.02 . 1 . . . . 24 Ile HG2 . 15822 1 321 . 1 1 24 24 ILE C C 13 180.431 0.2 . 1 . . . . 24 Ile C . 15822 1 322 . 1 1 24 24 ILE CA C 13 64.997 0.2 . 1 . . . . 24 Ile CA . 15822 1 323 . 1 1 24 24 ILE CB C 13 38.11 0.2 . 1 . . . . 24 Ile CB . 15822 1 324 . 1 1 24 24 ILE CD1 C 13 12.59 0.2 . 1 . . . . 24 Ile CD1 . 15822 1 325 . 1 1 24 24 ILE CG1 C 13 29.219 0.2 . 1 . . . . 24 Ile CG1 . 15822 1 326 . 1 1 24 24 ILE CG2 C 13 17.270 0.2 . 1 . . . . 24 Ile CG2 . 15822 1 327 . 1 1 24 24 ILE N N 15 120.410 0.2 . 1 . . . . 24 Ile N . 15822 1 328 . 1 1 25 25 ASN H H 1 8.971 0.02 . 1 . . . . 25 Asn H . 15822 1 329 . 1 1 25 25 ASN HA H 1 4.453 0.02 . 1 . . . . 25 Asn HA . 15822 1 330 . 1 1 25 25 ASN HB2 H 1 2.88 0.02 . 2 . . . . 25 Asn HB2 . 15822 1 331 . 1 1 25 25 ASN HB3 H 1 2.79 0.02 . 2 . . . . 25 Asn HB3 . 15822 1 332 . 1 1 25 25 ASN HD21 H 1 6.822 0.02 . 2 . . . . 25 Asn HD21 . 15822 1 333 . 1 1 25 25 ASN HD22 H 1 7.612 0.02 . 2 . . . . 25 Asn HD22 . 15822 1 334 . 1 1 25 25 ASN C C 13 176.784 0.2 . 1 . . . . 25 Asn C . 15822 1 335 . 1 1 25 25 ASN CA C 13 55.321 0.2 . 1 . . . . 25 Asn CA . 15822 1 336 . 1 1 25 25 ASN CB C 13 37.88 0.2 . 1 . . . . 25 Asn CB . 15822 1 337 . 1 1 25 25 ASN N N 15 120.191 0.2 . 1 . . . . 25 Asn N . 15822 1 338 . 1 1 25 25 ASN ND2 N 15 111.525 0.2 . 1 . . . . 25 Asn ND2 . 15822 1 339 . 1 1 26 26 ASN H H 1 7.315 0.02 . 1 . . . . 26 Asn H . 15822 1 340 . 1 1 26 26 ASN HA H 1 4.601 0.02 . 1 . . . . 26 Asn HA . 15822 1 341 . 1 1 26 26 ASN HB2 H 1 2.80 0.02 . 2 . . . . 26 Asn HB2 . 15822 1 342 . 1 1 26 26 ASN HB3 H 1 2.551 0.02 . 2 . . . . 26 Asn HB3 . 15822 1 343 . 1 1 26 26 ASN HD21 H 1 7.77 0.02 . 2 . . . . 26 Asn HD21 . 15822 1 344 . 1 1 26 26 ASN HD22 H 1 7.87 0.02 . 2 . . . . 26 Asn HD22 . 15822 1 345 . 1 1 26 26 ASN C C 13 173.732 0.2 . 1 . . . . 26 Asn C . 15822 1 346 . 1 1 26 26 ASN CA C 13 54.840 0.2 . 1 . . . . 26 Asn CA . 15822 1 347 . 1 1 26 26 ASN CB C 13 40.89 0.2 . 1 . . . . 26 Asn CB . 15822 1 348 . 1 1 26 26 ASN N N 15 116.5 0.2 . 1 . . . . 26 Asn N . 15822 1 349 . 1 1 26 26 ASN ND2 N 15 116.5 0.2 . 1 . . . . 26 Asn ND2 . 15822 1 350 . 1 1 27 27 GLY H H 1 7.88 0.02 . 1 . . . . 27 Gly H . 15822 1 351 . 1 1 27 27 GLY HA2 H 1 4.305 0.02 . 2 . . . . 27 Gly HA2 . 15822 1 352 . 1 1 27 27 GLY HA3 H 1 3.57 0.02 . 2 . . . . 27 Gly HA3 . 15822 1 353 . 1 1 27 27 GLY CA C 13 45.308 0.2 . 1 . . . . 27 Gly CA . 15822 1 354 . 1 1 27 27 GLY N N 15 104.918 0.2 . 1 . . . . 27 Gly N . 15822 1 355 . 1 1 28 28 MET H H 1 7.948 0.02 . 1 . . . . 28 Met H . 15822 1 356 . 1 1 28 28 MET HA H 1 4.19 0.02 . 1 . . . . 28 Met HA . 15822 1 357 . 1 1 28 28 MET HB2 H 1 1.918 0.02 . 2 . . . . 28 Met HB2 . 15822 1 358 . 1 1 28 28 MET HB3 H 1 1.573 0.02 . 2 . . . . 28 Met HB3 . 15822 1 359 . 1 1 28 28 MET HE1 H 1 1.862 0.02 . 1 . . . . 28 Met HE . 15822 1 360 . 1 1 28 28 MET HE2 H 1 1.862 0.02 . 1 . . . . 28 Met HE . 15822 1 361 . 1 1 28 28 MET HE3 H 1 1.862 0.02 . 1 . . . . 28 Met HE . 15822 1 362 . 1 1 28 28 MET HG2 H 1 2.058 0.02 . 2 . . . . 28 Met HG2 . 15822 1 363 . 1 1 28 28 MET HG3 H 1 1.915 0.02 . 2 . . . . 28 Met HG3 . 15822 1 364 . 1 1 28 28 MET C C 13 174.147 0.2 . 1 . . . . 28 Met C . 15822 1 365 . 1 1 28 28 MET CA C 13 54.335 0.2 . 1 . . . . 28 Met CA . 15822 1 366 . 1 1 28 28 MET CB C 13 31.978 0.2 . 1 . . . . 28 Met CB . 15822 1 367 . 1 1 28 28 MET CE C 13 18.65 0.2 . 1 . . . . 28 Met CE . 15822 1 368 . 1 1 28 28 MET CG C 13 32.45 0.2 . 1 . . . . 28 Met CG . 15822 1 369 . 1 1 28 28 MET N N 15 120.940 0.2 . 1 . . . . 28 Met N . 15822 1 370 . 1 1 29 29 HIS H H 1 7.994 0.02 . 1 . . . . 29 His H . 15822 1 371 . 1 1 29 29 HIS HA H 1 4.592 0.02 . 1 . . . . 29 His HA . 15822 1 372 . 1 1 29 29 HIS HB2 H 1 3.158 0.02 . 2 . . . . 29 His HB2 . 15822 1 373 . 1 1 29 29 HIS HB3 H 1 2.99 0.02 . 2 . . . . 29 His HB3 . 15822 1 374 . 1 1 29 29 HIS HD1 H 1 7.107 0.02 . 1 . . . . 29 His HD1 . 15822 1 375 . 1 1 29 29 HIS C C 13 177.664 0.2 . 1 . . . . 29 His C . 15822 1 376 . 1 1 29 29 HIS CA C 13 56.178 0.2 . 1 . . . . 29 His CA . 15822 1 377 . 1 1 29 29 HIS CB C 13 30.19 0.2 . 1 . . . . 29 His CB . 15822 1 378 . 1 1 29 29 HIS N N 15 121.779 0.2 . 1 . . . . 29 His N . 15822 1 379 . 1 1 30 30 CYS H H 1 7.867 0.02 . 1 . . . . 30 Cys H . 15822 1 380 . 1 1 30 30 CYS HA H 1 4.555 0.02 . 1 . . . . 30 Cys HA . 15822 1 381 . 1 1 30 30 CYS HB2 H 1 2.968 0.02 . 2 . . . . 30 Cys HB2 . 15822 1 382 . 1 1 30 30 CYS HB3 H 1 2.665 0.02 . 2 . . . . 30 Cys HB3 . 15822 1 383 . 1 1 30 30 CYS C C 13 174.265 0.2 . 1 . . . . 30 Cys C . 15822 1 384 . 1 1 30 30 CYS CA C 13 57.398 0.2 . 1 . . . . 30 Cys CA . 15822 1 385 . 1 1 30 30 CYS CB C 13 28.234 0.2 . 1 . . . . 30 Cys CB . 15822 1 386 . 1 1 30 30 CYS N N 15 116.2 0.2 . 1 . . . . 30 Cys N . 15822 1 387 . 1 1 31 31 LEU H H 1 7.845 0.02 . 1 . . . . 31 Leu H . 15822 1 388 . 1 1 31 31 LEU HA H 1 4.045 0.02 . 1 . . . . 31 Leu HA . 15822 1 389 . 1 1 31 31 LEU HB2 H 1 1.564 0.02 . 2 . . . . 31 Leu HB2 . 15822 1 390 . 1 1 31 31 LEU HB3 H 1 1.472 0.02 . 2 . . . . 31 Leu HB3 . 15822 1 391 . 1 1 31 31 LEU HD11 H 1 0.713 0.02 . 1 . . . . 31 Leu HD1 . 15822 1 392 . 1 1 31 31 LEU HD12 H 1 0.713 0.02 . 1 . . . . 31 Leu HD1 . 15822 1 393 . 1 1 31 31 LEU HD13 H 1 0.713 0.02 . 1 . . . . 31 Leu HD1 . 15822 1 394 . 1 1 31 31 LEU HD21 H 1 0.654 0.02 . 1 . . . . 31 Leu HD2 . 15822 1 395 . 1 1 31 31 LEU HD22 H 1 0.654 0.02 . 1 . . . . 31 Leu HD2 . 15822 1 396 . 1 1 31 31 LEU HD23 H 1 0.654 0.02 . 1 . . . . 31 Leu HD2 . 15822 1 397 . 1 1 31 31 LEU HG H 1 1.497 0.02 . 1 . . . . 31 Leu HG . 15822 1 398 . 1 1 31 31 LEU C C 13 177.285 0.2 . 1 . . . . 31 Leu C . 15822 1 399 . 1 1 31 31 LEU CA C 13 56.415 0.2 . 1 . . . . 31 Leu CA . 15822 1 400 . 1 1 31 31 LEU CB C 13 41.172 0.2 . 1 . . . . 31 Leu CB . 15822 1 401 . 1 1 31 31 LEU CD1 C 13 25.01 0.2 . 1 . . . . 31 Leu CD1 . 15822 1 402 . 1 1 31 31 LEU CD2 C 13 23.84 0.2 . 1 . . . . 31 Leu CD2 . 15822 1 403 . 1 1 31 31 LEU CG C 13 27.57 0.2 . 1 . . . . 31 Leu CG . 15822 1 404 . 1 1 31 31 LEU N N 15 122.518 0.2 . 1 . . . . 31 Leu N . 15822 1 405 . 1 1 32 32 GLY H H 1 8.292 0.02 . 1 . . . . 32 Gly H . 15822 1 406 . 1 1 32 32 GLY HA2 H 1 3.852 0.02 . 2 . . . . 32 Gly HA2 . 15822 1 407 . 1 1 32 32 GLY HA3 H 1 3.852 0.02 . 2 . . . . 32 Gly HA3 . 15822 1 408 . 1 1 32 32 GLY C C 13 173.868 0.2 . 1 . . . . 32 Gly C . 15822 1 409 . 1 1 32 32 GLY CA C 13 45.182 0.2 . 1 . . . . 32 Gly CA . 15822 1 410 . 1 1 32 32 GLY N N 15 108.193 0.2 . 1 . . . . 32 Gly N . 15822 1 411 . 1 1 33 33 CYS H H 1 7.747 0.02 . 1 . . . . 33 Cys H . 15822 1 412 . 1 1 33 33 CYS HA H 1 4.826 0.02 . 1 . . . . 33 Cys HA . 15822 1 413 . 1 1 33 33 CYS HB2 H 1 2.942 0.02 . 2 . . . . 33 Cys HB2 . 15822 1 414 . 1 1 33 33 CYS HB3 H 1 2.942 0.02 . 2 . . . . 33 Cys HB3 . 15822 1 415 . 1 1 33 33 CYS CA C 13 56.005 0.2 . 1 . . . . 33 Cys CA . 15822 1 416 . 1 1 33 33 CYS CB C 13 27.33 0.2 . 1 . . . . 33 Cys CB . 15822 1 417 . 1 1 33 33 CYS N N 15 120.574 0.2 . 1 . . . . 33 Cys N . 15822 1 418 . 1 1 34 34 PRO HA H 1 4.179 0.02 . 1 . . . . 34 Pro HA . 15822 1 419 . 1 1 34 34 PRO HB2 H 1 2.303 0.02 . 2 . . . . 34 Pro HB2 . 15822 1 420 . 1 1 34 34 PRO HB3 H 1 1.932 0.02 . 2 . . . . 34 Pro HB3 . 15822 1 421 . 1 1 34 34 PRO HD2 H 1 3.858 0.02 . 2 . . . . 34 Pro HD2 . 15822 1 422 . 1 1 34 34 PRO HD3 H 1 3.885 0.02 . 2 . . . . 34 Pro HD3 . 15822 1 423 . 1 1 34 34 PRO HG2 H 1 2.092 0.02 . 2 . . . . 34 Pro HG2 . 15822 1 424 . 1 1 34 34 PRO HG3 H 1 1.946 0.02 . 2 . . . . 34 Pro HG3 . 15822 1 425 . 1 1 34 34 PRO C C 13 178.582 0.2 . 1 . . . . 34 Pro C . 15822 1 426 . 1 1 34 34 PRO CA C 13 65.61 0.2 . 1 . . . . 34 Pro CA . 15822 1 427 . 1 1 34 34 PRO CB C 13 32.071 0.2 . 1 . . . . 34 Pro CB . 15822 1 428 . 1 1 34 34 PRO CD C 13 50.952 0.2 . 1 . . . . 34 Pro CD . 15822 1 429 . 1 1 34 34 PRO CG C 13 27.513 0.2 . 1 . . . . 34 Pro CG . 15822 1 430 . 1 1 35 35 SER H H 1 8.315 0.02 . 1 . . . . 35 Ser H . 15822 1 431 . 1 1 35 35 SER HA H 1 4.209 0.02 . 1 . . . . 35 Ser HA . 15822 1 432 . 1 1 35 35 SER HB2 H 1 3.925 0.02 . 2 . . . . 35 Ser HB2 . 15822 1 433 . 1 1 35 35 SER HB3 H 1 3.849 0.02 . 2 . . . . 35 Ser HB3 . 15822 1 434 . 1 1 35 35 SER C C 13 177.910 0.2 . 1 . . . . 35 Ser C . 15822 1 435 . 1 1 35 35 SER CA C 13 60.704 0.2 . 1 . . . . 35 Ser CA . 15822 1 436 . 1 1 35 35 SER CB C 13 62.59 0.2 . 1 . . . . 35 Ser CB . 15822 1 437 . 1 1 35 35 SER N N 15 112.899 0.2 . 1 . . . . 35 Ser N . 15822 1 438 . 1 1 36 36 SER H H 1 7.903 0.02 . 1 . . . . 36 Ser H . 15822 1 439 . 1 1 36 36 SER HA H 1 4.432 0.02 . 1 . . . . 36 Ser HA . 15822 1 440 . 1 1 36 36 SER HB2 H 1 3.887 0.02 . 2 . . . . 36 Ser HB2 . 15822 1 441 . 1 1 36 36 SER HB3 H 1 3.887 0.02 . 2 . . . . 36 Ser HB3 . 15822 1 442 . 1 1 36 36 SER C C 13 175.084 0.2 . 1 . . . . 36 Ser C . 15822 1 443 . 1 1 36 36 SER CA C 13 60.336 0.2 . 1 . . . . 36 Ser CA . 15822 1 444 . 1 1 36 36 SER CB C 13 63.92 0.2 . 1 . . . . 36 Ser CB . 15822 1 445 . 1 1 36 36 SER N N 15 117.747 0.2 . 1 . . . . 36 Ser N . 15822 1 446 . 1 1 37 37 MET H H 1 7.646 0.02 . 1 . . . . 37 Met H . 15822 1 447 . 1 1 37 37 MET HA H 1 4.114 0.02 . 1 . . . . 37 Met HA . 15822 1 448 . 1 1 37 37 MET HB2 H 1 1.874 0.02 . 2 . . . . 37 Met HB2 . 15822 1 449 . 1 1 37 37 MET HB3 H 1 2.000 0.02 . 2 . . . . 37 Met HB3 . 15822 1 450 . 1 1 37 37 MET HE1 H 1 1.906 0.02 . 2 . . . . 37 Met HE . 15822 1 451 . 1 1 37 37 MET HE2 H 1 1.906 0.02 . 2 . . . . 37 Met HE . 15822 1 452 . 1 1 37 37 MET HE3 H 1 1.906 0.02 . 2 . . . . 37 Met HE . 15822 1 453 . 1 1 37 37 MET HG2 H 1 2.34 0.02 . 2 . . . . 37 Met HG2 . 15822 1 454 . 1 1 37 37 MET HG3 H 1 2.55 0.02 . 2 . . . . 37 Met HG3 . 15822 1 455 . 1 1 37 37 MET C C 13 175.617 0.2 . 1 . . . . 37 Met C . 15822 1 456 . 1 1 37 37 MET CA C 13 56.922 0.2 . 1 . . . . 37 Met CA . 15822 1 457 . 1 1 37 37 MET CB C 13 32.891 0.2 . 1 . . . . 37 Met CB . 15822 1 458 . 1 1 37 37 MET CE C 13 17.49 0.2 . 1 . . . . 37 Met CE . 15822 1 459 . 1 1 37 37 MET CG C 13 32.44 0.2 . 1 . . . . 37 Met CG . 15822 1 460 . 1 1 37 37 MET N N 15 117.790 0.2 . 1 . . . . 37 Met N . 15822 1 461 . 1 1 38 38 GLY H H 1 7.742 0.02 . 1 . . . . 38 Gly H . 15822 1 462 . 1 1 38 38 GLY HA2 H 1 4.156 0.02 . 2 . . . . 38 Gly HA2 . 15822 1 463 . 1 1 38 38 GLY HA3 H 1 3.623 0.02 . 2 . . . . 38 Gly HA3 . 15822 1 464 . 1 1 38 38 GLY C C 13 174.147 0.2 . 1 . . . . 38 Gly C . 15822 1 465 . 1 1 38 38 GLY CA C 13 45.26 0.2 . 1 . . . . 38 Gly CA . 15822 1 466 . 1 1 38 38 GLY N N 15 104.897 0.2 . 1 . . . . 38 Gly N . 15822 1 467 . 1 1 39 39 GLU H H 1 7.288 0.02 . 1 . . . . 39 Glu H . 15822 1 468 . 1 1 39 39 GLU HA H 1 4.539 0.02 . 1 . . . . 39 Glu HA . 15822 1 469 . 1 1 39 39 GLU HB2 H 1 2.215 0.02 . 2 . . . . 39 Glu HB2 . 15822 1 470 . 1 1 39 39 GLU HB3 H 1 2.055 0.02 . 2 . . . . 39 Glu HB3 . 15822 1 471 . 1 1 39 39 GLU HG2 H 1 2.332 0.02 . 2 . . . . 39 Glu HG2 . 15822 1 472 . 1 1 39 39 GLU HG3 H 1 2.432 0.02 . 2 . . . . 39 Glu HG3 . 15822 1 473 . 1 1 39 39 GLU C C 13 173.845 0.2 . 1 . . . . 39 Glu C . 15822 1 474 . 1 1 39 39 GLU CA C 13 54.885 0.2 . 1 . . . . 39 Glu CA . 15822 1 475 . 1 1 39 39 GLU CB C 13 31.98 0.2 . 1 . . . . 39 Glu CB . 15822 1 476 . 1 1 39 39 GLU CG C 13 35.88 0.2 . 1 . . . . 39 Glu CG . 15822 1 477 . 1 1 39 39 GLU N N 15 119.469 0.2 . 1 . . . . 39 Glu N . 15822 1 478 . 1 1 40 40 SER H H 1 9.174 0.02 . 1 . . . . 40 Ser H . 15822 1 479 . 1 1 40 40 SER HA H 1 4.847 0.02 . 1 . . . . 40 Ser HA . 15822 1 480 . 1 1 40 40 SER HB2 H 1 3.875 0.02 . 2 . . . . 40 Ser HB2 . 15822 1 481 . 1 1 40 40 SER HB3 H 1 4.149 0.02 . 2 . . . . 40 Ser HB3 . 15822 1 482 . 1 1 40 40 SER C C 13 175.082 0.2 . 1 . . . . 40 Ser C . 15822 1 483 . 1 1 40 40 SER CA C 13 56.757 0.2 . 1 . . . . 40 Ser CA . 15822 1 484 . 1 1 40 40 SER CB C 13 65.397 0.2 . 1 . . . . 40 Ser CB . 15822 1 485 . 1 1 40 40 SER N N 15 115.819 0.2 . 1 . . . . 40 Ser N . 15822 1 486 . 1 1 41 41 ILE H H 1 8.739 0.02 . 1 . . . . 41 Ile H . 15822 1 487 . 1 1 41 41 ILE HA H 1 3.512 0.02 . 1 . . . . 41 Ile HA . 15822 1 488 . 1 1 41 41 ILE HB H 1 2.108 0.02 . 1 . . . . 41 Ile HB . 15822 1 489 . 1 1 41 41 ILE HD11 H 1 0.856 0.02 . 1 . . . . 41 Ile HD1 . 15822 1 490 . 1 1 41 41 ILE HD12 H 1 0.856 0.02 . 1 . . . . 41 Ile HD1 . 15822 1 491 . 1 1 41 41 ILE HD13 H 1 0.856 0.02 . 1 . . . . 41 Ile HD1 . 15822 1 492 . 1 1 41 41 ILE HG12 H 1 2.017 0.02 . 2 . . . . 41 Ile HG12 . 15822 1 493 . 1 1 41 41 ILE HG13 H 1 0.848 0.02 . 2 . . . . 41 Ile HG13 . 15822 1 494 . 1 1 41 41 ILE HG21 H 1 0.860 0.02 . 1 . . . . 41 Ile HG2 . 15822 1 495 . 1 1 41 41 ILE HG22 H 1 0.860 0.02 . 1 . . . . 41 Ile HG2 . 15822 1 496 . 1 1 41 41 ILE HG23 H 1 0.860 0.02 . 1 . . . . 41 Ile HG2 . 15822 1 497 . 1 1 41 41 ILE C C 13 178.832 0.2 . 1 . . . . 41 Ile C . 15822 1 498 . 1 1 41 41 ILE CA C 13 67.19 0.2 . 1 . . . . 41 Ile CA . 15822 1 499 . 1 1 41 41 ILE CB C 13 38.46 0.2 . 1 . . . . 41 Ile CB . 15822 1 500 . 1 1 41 41 ILE CD1 C 13 14.108 0.2 . 1 . . . . 41 Ile CD1 . 15822 1 501 . 1 1 41 41 ILE CG1 C 13 30.88 0.2 . 1 . . . . 41 Ile CG1 . 15822 1 502 . 1 1 41 41 ILE CG2 C 13 17.959 0.2 . 1 . . . . 41 Ile CG2 . 15822 1 503 . 1 1 41 41 ILE N N 15 121.236 0.2 . 1 . . . . 41 Ile N . 15822 1 504 . 1 1 42 42 GLU H H 1 8.932 0.02 . 1 . . . . 42 Glu H . 15822 1 505 . 1 1 42 42 GLU HA H 1 3.826 0.02 . 1 . . . . 42 Glu HA . 15822 1 506 . 1 1 42 42 GLU HB2 H 1 1.792 0.02 . 2 . . . . 42 Glu HB2 . 15822 1 507 . 1 1 42 42 GLU HB3 H 1 1.916 0.02 . 2 . . . . 42 Glu HB3 . 15822 1 508 . 1 1 42 42 GLU HG2 H 1 2.125 0.02 . 2 . . . . 42 Glu HG2 . 15822 1 509 . 1 1 42 42 GLU HG3 H 1 2.278 0.02 . 2 . . . . 42 Glu HG3 . 15822 1 510 . 1 1 42 42 GLU C C 13 178.134 0.2 . 1 . . . . 42 Glu C . 15822 1 511 . 1 1 42 42 GLU CA C 13 59.86 0.2 . 1 . . . . 42 Glu CA . 15822 1 512 . 1 1 42 42 GLU CB C 13 29.286 0.2 . 1 . . . . 42 Glu CB . 15822 1 513 . 1 1 42 42 GLU CG C 13 34.72 0.2 . 1 . . . . 42 Glu CG . 15822 1 514 . 1 1 42 42 GLU N N 15 117.512 0.2 . 1 . . . . 42 Glu N . 15822 1 515 . 1 1 43 43 ASP H H 1 8.09 0.02 . 1 . . . . 43 Asp H . 15822 1 516 . 1 1 43 43 ASP HA H 1 4.428 0.02 . 1 . . . . 43 Asp HA . 15822 1 517 . 1 1 43 43 ASP HB2 H 1 2.85 0.02 . 2 . . . . 43 Asp HB2 . 15822 1 518 . 1 1 43 43 ASP HB3 H 1 2.66 0.02 . 2 . . . . 43 Asp HB3 . 15822 1 519 . 1 1 43 43 ASP C C 13 179.021 0.2 . 1 . . . . 43 Asp C . 15822 1 520 . 1 1 43 43 ASP CA C 13 57.46 0.2 . 1 . . . . 43 Asp CA . 15822 1 521 . 1 1 43 43 ASP CB C 13 39.485 0.2 . 1 . . . . 43 Asp CB . 15822 1 522 . 1 1 43 43 ASP N N 15 122.750 0.2 . 1 . . . . 43 Asp N . 15822 1 523 . 1 1 44 44 ALA H H 1 8.807 0.02 . 1 . . . . 44 Ala H . 15822 1 524 . 1 1 44 44 ALA HA H 1 4.242 0.02 . 1 . . . . 44 Ala HA . 15822 1 525 . 1 1 44 44 ALA HB1 H 1 1.534 0.02 . 1 . . . . 44 Ala HB . 15822 1 526 . 1 1 44 44 ALA HB2 H 1 1.534 0.02 . 1 . . . . 44 Ala HB . 15822 1 527 . 1 1 44 44 ALA HB3 H 1 1.534 0.02 . 1 . . . . 44 Ala HB . 15822 1 528 . 1 1 44 44 ALA C C 13 181.423 0.2 . 1 . . . . 44 Ala C . 15822 1 529 . 1 1 44 44 ALA CA C 13 55.26 0.2 . 1 . . . . 44 Ala CA . 15822 1 530 . 1 1 44 44 ALA CB C 13 19.775 0.2 . 1 . . . . 44 Ala CB . 15822 1 531 . 1 1 44 44 ALA N N 15 123.434 0.2 . 1 . . . . 44 Ala N . 15822 1 532 . 1 1 45 45 CYS H H 1 8.663 0.02 . 1 . . . . 45 Cys H . 15822 1 533 . 1 1 45 45 CYS HA H 1 4.039 0.02 . 1 . . . . 45 Cys HA . 15822 1 534 . 1 1 45 45 CYS HB2 H 1 3.332 0.02 . 2 . . . . 45 Cys HB2 . 15822 1 535 . 1 1 45 45 CYS HB3 H 1 3.024 0.02 . 2 . . . . 45 Cys HB3 . 15822 1 536 . 1 1 45 45 CYS C C 13 176.954 0.2 . 1 . . . . 45 Cys C . 15822 1 537 . 1 1 45 45 CYS CA C 13 65.30 0.2 . 1 . . . . 45 Cys CA . 15822 1 538 . 1 1 45 45 CYS CB C 13 26.94 0.2 . 1 . . . . 45 Cys CB . 15822 1 539 . 1 1 45 45 CYS N N 15 115.424 0.2 . 1 . . . . 45 Cys N . 15822 1 540 . 1 1 46 46 ALA H H 1 7.844 0.02 . 1 . . . . 46 Ala H . 15822 1 541 . 1 1 46 46 ALA HA H 1 4.274 0.02 . 1 . . . . 46 Ala HA . 15822 1 542 . 1 1 46 46 ALA HB1 H 1 1.590 0.02 . 1 . . . . 46 Ala HB . 15822 1 543 . 1 1 46 46 ALA HB2 H 1 1.590 0.02 . 1 . . . . 46 Ala HB . 15822 1 544 . 1 1 46 46 ALA HB3 H 1 1.590 0.02 . 1 . . . . 46 Ala HB . 15822 1 545 . 1 1 46 46 ALA C C 13 180.730 0.2 . 1 . . . . 46 Ala C . 15822 1 546 . 1 1 46 46 ALA CA C 13 55.127 0.2 . 1 . . . . 46 Ala CA . 15822 1 547 . 1 1 46 46 ALA CB C 13 18.020 0.2 . 1 . . . . 46 Ala CB . 15822 1 548 . 1 1 46 46 ALA N N 15 122.366 0.2 . 1 . . . . 46 Ala N . 15822 1 549 . 1 1 47 47 VAL H H 1 7.503 0.02 . 1 . . . . 47 Val H . 15822 1 550 . 1 1 47 47 VAL HA H 1 3.69 0.02 . 1 . . . . 47 Val HA . 15822 1 551 . 1 1 47 47 VAL HB H 1 1.97 0.02 . 1 . . . . 47 Val HB . 15822 1 552 . 1 1 47 47 VAL HG11 H 1 0.491 0.02 . 1 . . . . 47 Val HG1 . 15822 1 553 . 1 1 47 47 VAL HG12 H 1 0.491 0.02 . 1 . . . . 47 Val HG1 . 15822 1 554 . 1 1 47 47 VAL HG13 H 1 0.491 0.02 . 1 . . . . 47 Val HG1 . 15822 1 555 . 1 1 47 47 VAL HG21 H 1 0.977 0.02 . 1 . . . . 47 Val HG2 . 15822 1 556 . 1 1 47 47 VAL HG22 H 1 0.977 0.02 . 1 . . . . 47 Val HG2 . 15822 1 557 . 1 1 47 47 VAL HG23 H 1 0.977 0.02 . 1 . . . . 47 Val HG2 . 15822 1 558 . 1 1 47 47 VAL C C 13 177.652 0.2 . 1 . . . . 47 Val C . 15822 1 559 . 1 1 47 47 VAL CA C 13 65.53 0.2 . 1 . . . . 47 Val CA . 15822 1 560 . 1 1 47 47 VAL CB C 13 32.14 0.2 . 1 . . . . 47 Val CB . 15822 1 561 . 1 1 47 47 VAL CG1 C 13 20.557 0.2 . 1 . . . . 47 Val CG1 . 15822 1 562 . 1 1 47 47 VAL CG2 C 13 22.27 0.2 . 1 . . . . 47 Val CG2 . 15822 1 563 . 1 1 47 47 VAL N N 15 116.850 0.2 . 1 . . . . 47 Val N . 15822 1 564 . 1 1 48 48 HIS H H 1 7.496 0.02 . 1 . . . . 48 His H . 15822 1 565 . 1 1 48 48 HIS HA H 1 4.629 0.02 . 1 . . . . 48 His HA . 15822 1 566 . 1 1 48 48 HIS HB2 H 1 2.746 0.02 . 2 . . . . 48 His HB2 . 15822 1 567 . 1 1 48 48 HIS HB3 H 1 3.46 0.02 . 2 . . . . 48 His HB3 . 15822 1 568 . 1 1 48 48 HIS HD2 H 1 7.28 0.02 . 1 . . . . 48 His HD2 . 15822 1 569 . 1 1 48 48 HIS C C 13 174.865 0.2 . 1 . . . . 48 His C . 15822 1 570 . 1 1 48 48 HIS CA C 13 56.985 0.2 . 1 . . . . 48 His CA . 15822 1 571 . 1 1 48 48 HIS CB C 13 31.033 0.2 . 1 . . . . 48 His CB . 15822 1 572 . 1 1 48 48 HIS CD2 C 13 122.7 0.2 . 1 . . . . 48 His CD2 . 15822 1 573 . 1 1 48 48 HIS N N 15 114.271 0.2 . 1 . . . . 48 His N . 15822 1 574 . 1 1 49 49 GLY H H 1 7.846 0.02 . 1 . . . . 49 Gly H . 15822 1 575 . 1 1 49 49 GLY HA2 H 1 4.002 0.02 . 2 . . . . 49 Gly HA2 . 15822 1 576 . 1 1 49 49 GLY HA3 H 1 4.002 0.02 . 2 . . . . 49 Gly HA3 . 15822 1 577 . 1 1 49 49 GLY C C 13 174.536 0.2 . 1 . . . . 49 Gly C . 15822 1 578 . 1 1 49 49 GLY CA C 13 47.189 0.2 . 1 . . . . 49 Gly CA . 15822 1 579 . 1 1 49 49 GLY N N 15 110.669 0.2 . 1 . . . . 49 Gly N . 15822 1 580 . 1 1 50 50 ILE H H 1 8.126 0.02 . 1 . . . . 50 Ile H . 15822 1 581 . 1 1 50 50 ILE HA H 1 4.295 0.02 . 1 . . . . 50 Ile HA . 15822 1 582 . 1 1 50 50 ILE HB H 1 1.637 0.02 . 1 . . . . 50 Ile HB . 15822 1 583 . 1 1 50 50 ILE HD11 H 1 0.73 0.02 . 1 . . . . 50 Ile HD1 . 15822 1 584 . 1 1 50 50 ILE HD12 H 1 0.73 0.02 . 1 . . . . 50 Ile HD1 . 15822 1 585 . 1 1 50 50 ILE HD13 H 1 0.73 0.02 . 1 . . . . 50 Ile HD1 . 15822 1 586 . 1 1 50 50 ILE HG12 H 1 1.19 0.02 . 2 . . . . 50 Ile HG12 . 15822 1 587 . 1 1 50 50 ILE HG13 H 1 1.429 0.02 . 2 . . . . 50 Ile HG13 . 15822 1 588 . 1 1 50 50 ILE HG21 H 1 0.959 0.02 . 1 . . . . 50 Ile HG2 . 15822 1 589 . 1 1 50 50 ILE HG22 H 1 0.959 0.02 . 1 . . . . 50 Ile HG2 . 15822 1 590 . 1 1 50 50 ILE HG23 H 1 0.959 0.02 . 1 . . . . 50 Ile HG2 . 15822 1 591 . 1 1 50 50 ILE C C 13 175.038 0.2 . 1 . . . . 50 Ile C . 15822 1 592 . 1 1 50 50 ILE CA C 13 59.759 0.2 . 1 . . . . 50 Ile CA . 15822 1 593 . 1 1 50 50 ILE CB C 13 41.222 0.2 . 1 . . . . 50 Ile CB . 15822 1 594 . 1 1 50 50 ILE CD1 C 13 14.160 0.2 . 1 . . . . 50 Ile CD1 . 15822 1 595 . 1 1 50 50 ILE CG1 C 13 27.570 0.2 . 1 . . . . 50 Ile CG1 . 15822 1 596 . 1 1 50 50 ILE CG2 C 13 18.088 0.2 . 1 . . . . 50 Ile CG2 . 15822 1 597 . 1 1 50 50 ILE N N 15 119.905 0.2 . 1 . . . . 50 Ile N . 15822 1 598 . 1 1 51 51 ASP H H 1 8.497 0.02 . 1 . . . . 51 Asp H . 15822 1 599 . 1 1 51 51 ASP HA H 1 4.523 0.02 . 1 . . . . 51 Asp HA . 15822 1 600 . 1 1 51 51 ASP HB2 H 1 2.926 0.02 . 2 . . . . 51 Asp HB2 . 15822 1 601 . 1 1 51 51 ASP HB3 H 1 2.599 0.02 . 2 . . . . 51 Asp HB3 . 15822 1 602 . 1 1 51 51 ASP C C 13 175.978 0.2 . 1 . . . . 51 Asp C . 15822 1 603 . 1 1 51 51 ASP CA C 13 54.1 0.2 . 1 . . . . 51 Asp CA . 15822 1 604 . 1 1 51 51 ASP CB C 13 40.99 0.2 . 1 . . . . 51 Asp CB . 15822 1 605 . 1 1 51 51 ASP N N 15 124.951 0.2 . 1 . . . . 51 Asp N . 15822 1 606 . 1 1 52 52 ALA H H 1 8.791 0.02 . 1 . . . . 52 Ala H . 15822 1 607 . 1 1 52 52 ALA HA H 1 4.329 0.02 . 1 . . . . 52 Ala HA . 15822 1 608 . 1 1 52 52 ALA HB1 H 1 1.379 0.02 . 1 . . . . 52 Ala HB . 15822 1 609 . 1 1 52 52 ALA HB2 H 1 1.379 0.02 . 1 . . . . 52 Ala HB . 15822 1 610 . 1 1 52 52 ALA HB3 H 1 1.379 0.02 . 1 . . . . 52 Ala HB . 15822 1 611 . 1 1 52 52 ALA CA C 13 55.07 0.2 . 1 . . . . 52 Ala CA . 15822 1 612 . 1 1 52 52 ALA CB C 13 19.48 0.2 . 1 . . . . 52 Ala CB . 15822 1 613 . 1 1 52 52 ALA N N 15 131.766 0.2 . 1 . . . . 52 Ala N . 15822 1 614 . 1 1 53 53 ASP H H 1 8.082 0.02 . 1 . . . . 53 Asp H . 15822 1 615 . 1 1 53 53 ASP HA H 1 4.321 0.02 . 1 . . . . 53 Asp HA . 15822 1 616 . 1 1 53 53 ASP HB2 H 1 2.819 0.02 . 2 . . . . 53 Asp HB2 . 15822 1 617 . 1 1 53 53 ASP HB3 H 1 2.57 0.02 . 2 . . . . 53 Asp HB3 . 15822 1 618 . 1 1 53 53 ASP CA C 13 57.50 0.2 . 1 . . . . 53 Asp CA . 15822 1 619 . 1 1 53 53 ASP CB C 13 39.94 0.2 . 1 . . . . 53 Asp CB . 15822 1 620 . 1 1 53 53 ASP N N 15 116.960 0.2 . 1 . . . . 53 Asp N . 15822 1 621 . 1 1 54 54 LYS H H 1 7.762 0.02 . 1 . . . . 54 Lys H . 15822 1 622 . 1 1 54 54 LYS HA H 1 3.958 0.02 . 1 . . . . 54 Lys HA . 15822 1 623 . 1 1 54 54 LYS HB2 H 1 1.805 0.02 . 2 . . . . 54 Lys HB2 . 15822 1 624 . 1 1 54 54 LYS HB3 H 1 1.805 0.02 . 2 . . . . 54 Lys HB3 . 15822 1 625 . 1 1 54 54 LYS HD2 H 1 1.71 0.02 . 2 . . . . 54 Lys HD2 . 15822 1 626 . 1 1 54 54 LYS HD3 H 1 1.71 0.02 . 2 . . . . 54 Lys HD3 . 15822 1 627 . 1 1 54 54 LYS HE2 H 1 3.058 0.02 . 2 . . . . 54 Lys HE2 . 15822 1 628 . 1 1 54 54 LYS HE3 H 1 2.913 0.02 . 2 . . . . 54 Lys HE3 . 15822 1 629 . 1 1 54 54 LYS HG2 H 1 1.335 0.02 . 2 . . . . 54 Lys HG2 . 15822 1 630 . 1 1 54 54 LYS HG3 H 1 1.335 0.02 . 2 . . . . 54 Lys HG3 . 15822 1 631 . 1 1 54 54 LYS C C 13 177.748 0.2 . 1 . . . . 54 Lys C . 15822 1 632 . 1 1 54 54 LYS CA C 13 59.355 0.2 . 1 . . . . 54 Lys CA . 15822 1 633 . 1 1 54 54 LYS CB C 13 32.920 0.2 . 1 . . . . 54 Lys CB . 15822 1 634 . 1 1 54 54 LYS CD C 13 29.93 0.2 . 1 . . . . 54 Lys CD . 15822 1 635 . 1 1 54 54 LYS CE C 13 42.0 0.2 . 1 . . . . 54 Lys CE . 15822 1 636 . 1 1 54 54 LYS CG C 13 24.79 0.2 . 1 . . . . 54 Lys CG . 15822 1 637 . 1 1 54 54 LYS N N 15 123.420 0.2 . 1 . . . . 54 Lys N . 15822 1 638 . 1 1 55 55 LEU H H 1 7.337 0.02 . 1 . . . . 55 Leu H . 15822 1 639 . 1 1 55 55 LEU HA H 1 3.822 0.02 . 1 . . . . 55 Leu HA . 15822 1 640 . 1 1 55 55 LEU HB2 H 1 1.808 0.02 . 2 . . . . 55 Leu HB2 . 15822 1 641 . 1 1 55 55 LEU HB3 H 1 1.236 0.02 . 2 . . . . 55 Leu HB3 . 15822 1 642 . 1 1 55 55 LEU HD11 H 1 0.481 0.02 . 1 . . . . 55 Leu HD1 . 15822 1 643 . 1 1 55 55 LEU HD12 H 1 0.481 0.02 . 1 . . . . 55 Leu HD1 . 15822 1 644 . 1 1 55 55 LEU HD13 H 1 0.481 0.02 . 1 . . . . 55 Leu HD1 . 15822 1 645 . 1 1 55 55 LEU HD21 H 1 0.754 0.02 . 1 . . . . 55 Leu HD2 . 15822 1 646 . 1 1 55 55 LEU HD22 H 1 0.754 0.02 . 1 . . . . 55 Leu HD2 . 15822 1 647 . 1 1 55 55 LEU HD23 H 1 0.754 0.02 . 1 . . . . 55 Leu HD2 . 15822 1 648 . 1 1 55 55 LEU HG H 1 1.211 0.02 . 1 . . . . 55 Leu HG . 15822 1 649 . 1 1 55 55 LEU C C 13 177.966 0.2 . 1 . . . . 55 Leu C . 15822 1 650 . 1 1 55 55 LEU CA C 13 58.258 0.2 . 1 . . . . 55 Leu CA . 15822 1 651 . 1 1 55 55 LEU CB C 13 41.908 0.2 . 1 . . . . 55 Leu CB . 15822 1 652 . 1 1 55 55 LEU CD1 C 13 23.947 0.2 . 1 . . . . 55 Leu CD1 . 15822 1 653 . 1 1 55 55 LEU CD2 C 13 27.49 0.2 . 1 . . . . 55 Leu CD2 . 15822 1 654 . 1 1 55 55 LEU CG C 13 27.310 0.2 . 1 . . . . 55 Leu CG . 15822 1 655 . 1 1 55 55 LEU N N 15 119.522 0.2 . 1 . . . . 55 Leu N . 15822 1 656 . 1 1 56 56 VAL H H 1 8.503 0.02 . 1 . . . . 56 Val H . 15822 1 657 . 1 1 56 56 VAL HA H 1 3.378 0.02 . 1 . . . . 56 Val HA . 15822 1 658 . 1 1 56 56 VAL HB H 1 2.161 0.02 . 1 . . . . 56 Val HB . 15822 1 659 . 1 1 56 56 VAL HG11 H 1 0.817 0.02 . 1 . . . . 56 Val HG1 . 15822 1 660 . 1 1 56 56 VAL HG12 H 1 0.817 0.02 . 1 . . . . 56 Val HG1 . 15822 1 661 . 1 1 56 56 VAL HG13 H 1 0.817 0.02 . 1 . . . . 56 Val HG1 . 15822 1 662 . 1 1 56 56 VAL HG21 H 1 0.952 0.02 . 1 . . . . 56 Val HG2 . 15822 1 663 . 1 1 56 56 VAL HG22 H 1 0.952 0.02 . 1 . . . . 56 Val HG2 . 15822 1 664 . 1 1 56 56 VAL HG23 H 1 0.952 0.02 . 1 . . . . 56 Val HG2 . 15822 1 665 . 1 1 56 56 VAL C C 13 177.576 0.2 . 1 . . . . 56 Val C . 15822 1 666 . 1 1 56 56 VAL CA C 13 67.46 0.2 . 1 . . . . 56 Val CA . 15822 1 667 . 1 1 56 56 VAL CB C 13 31.560 0.2 . 1 . . . . 56 Val CB . 15822 1 668 . 1 1 56 56 VAL CG1 C 13 22.66 0.2 . 1 . . . . 56 Val CG1 . 15822 1 669 . 1 1 56 56 VAL CG2 C 13 24.68 0.2 . 1 . . . . 56 Val CG2 . 15822 1 670 . 1 1 56 56 VAL N N 15 117.548 0.2 . 1 . . . . 56 Val N . 15822 1 671 . 1 1 57 57 LYS H H 1 8.003 0.02 . 1 . . . . 57 Lys H . 15822 1 672 . 1 1 57 57 LYS HA H 1 4.200 0.02 . 1 . . . . 57 Lys HA . 15822 1 673 . 1 1 57 57 LYS HB2 H 1 1.918 0.02 . 2 . . . . 57 Lys HB2 . 15822 1 674 . 1 1 57 57 LYS HB3 H 1 2.057 0.02 . 2 . . . . 57 Lys HB3 . 15822 1 675 . 1 1 57 57 LYS HD2 H 1 1.380 0.02 . 2 . . . . 57 Lys HD2 . 15822 1 676 . 1 1 57 57 LYS HD3 H 1 1.380 0.02 . 2 . . . . 57 Lys HD3 . 15822 1 677 . 1 1 57 57 LYS HE2 H 1 2.924 0.02 . 2 . . . . 57 Lys HE2 . 15822 1 678 . 1 1 57 57 LYS HE3 H 1 2.924 0.02 . 2 . . . . 57 Lys HE3 . 15822 1 679 . 1 1 57 57 LYS HG2 H 1 1.48 0.02 . 2 . . . . 57 Lys HG2 . 15822 1 680 . 1 1 57 57 LYS HG3 H 1 1.30 0.02 . 2 . . . . 57 Lys HG3 . 15822 1 681 . 1 1 57 57 LYS C C 13 179.196 0.2 . 1 . . . . 57 Lys C . 15822 1 682 . 1 1 57 57 LYS CA C 13 60.130 0.2 . 1 . . . . 57 Lys CA . 15822 1 683 . 1 1 57 57 LYS CB C 13 32.383 0.2 . 1 . . . . 57 Lys CB . 15822 1 684 . 1 1 57 57 LYS CD C 13 29.516 0.2 . 1 . . . . 57 Lys CD . 15822 1 685 . 1 1 57 57 LYS CE C 13 42.235 0.2 . 1 . . . . 57 Lys CE . 15822 1 686 . 1 1 57 57 LYS CG C 13 24.73 0.2 . 1 . . . . 57 Lys CG . 15822 1 687 . 1 1 57 57 LYS N N 15 122.289 0.2 . 1 . . . . 57 Lys N . 15822 1 688 . 1 1 58 58 GLU H H 1 8.035 0.02 . 1 . . . . 58 Glu H . 15822 1 689 . 1 1 58 58 GLU HA H 1 4.010 0.02 . 1 . . . . 58 Glu HA . 15822 1 690 . 1 1 58 58 GLU HB2 H 1 1.879 0.02 . 2 . . . . 58 Glu HB2 . 15822 1 691 . 1 1 58 58 GLU HB3 H 1 1.98 0.02 . 2 . . . . 58 Glu HB3 . 15822 1 692 . 1 1 58 58 GLU HG2 H 1 2.148 0.02 . 2 . . . . 58 Glu HG2 . 15822 1 693 . 1 1 58 58 GLU HG3 H 1 2.594 0.02 . 2 . . . . 58 Glu HG3 . 15822 1 694 . 1 1 58 58 GLU CA C 13 59.975 0.2 . 1 . . . . 58 Glu CA . 15822 1 695 . 1 1 58 58 GLU CB C 13 29.43 0.2 . 1 . . . . 58 Glu CB . 15822 1 696 . 1 1 58 58 GLU CG C 13 37.12 0.2 . 1 . . . . 58 Glu CG . 15822 1 697 . 1 1 58 58 GLU N N 15 119.482 0.2 . 1 . . . . 58 Glu N . 15822 1 698 . 1 1 59 59 LEU H H 1 8.560 0.02 . 1 . . . . 59 Leu H . 15822 1 699 . 1 1 59 59 LEU HA H 1 3.998 0.02 . 1 . . . . 59 Leu HA . 15822 1 700 . 1 1 59 59 LEU HB2 H 1 1.244 0.02 . 2 . . . . 59 Leu HB2 . 15822 1 701 . 1 1 59 59 LEU HB3 H 1 2.07 0.02 . 2 . . . . 59 Leu HB3 . 15822 1 702 . 1 1 59 59 LEU HD11 H 1 0.56 0.02 . 1 . . . . 59 Leu HD1 . 15822 1 703 . 1 1 59 59 LEU HD12 H 1 0.56 0.02 . 1 . . . . 59 Leu HD1 . 15822 1 704 . 1 1 59 59 LEU HD13 H 1 0.56 0.02 . 1 . . . . 59 Leu HD1 . 15822 1 705 . 1 1 59 59 LEU HD21 H 1 0.341 0.02 . 1 . . . . 59 Leu HD2 . 15822 1 706 . 1 1 59 59 LEU HD22 H 1 0.341 0.02 . 1 . . . . 59 Leu HD2 . 15822 1 707 . 1 1 59 59 LEU HD23 H 1 0.341 0.02 . 1 . . . . 59 Leu HD2 . 15822 1 708 . 1 1 59 59 LEU HG H 1 1.538 0.02 . 1 . . . . 59 Leu HG . 15822 1 709 . 1 1 59 59 LEU C C 13 178.239 0.2 . 1 . . . . 59 Leu C . 15822 1 710 . 1 1 59 59 LEU CA C 13 58.200 0.2 . 1 . . . . 59 Leu CA . 15822 1 711 . 1 1 59 59 LEU CB C 13 42.695 0.2 . 1 . . . . 59 Leu CB . 15822 1 712 . 1 1 59 59 LEU CD1 C 13 27.28 0.2 . 1 . . . . 59 Leu CD1 . 15822 1 713 . 1 1 59 59 LEU CD2 C 13 23.324 0.2 . 1 . . . . 59 Leu CD2 . 15822 1 714 . 1 1 59 59 LEU CG C 13 26.9 0.2 . 1 . . . . 59 Leu CG . 15822 1 715 . 1 1 59 59 LEU N N 15 121.725 0.2 . 1 . . . . 59 Leu N . 15822 1 716 . 1 1 60 60 ASN H H 1 8.684 0.02 . 1 . . . . 60 Asn H . 15822 1 717 . 1 1 60 60 ASN HA H 1 4.806 0.02 . 1 . . . . 60 Asn HA . 15822 1 718 . 1 1 60 60 ASN HB2 H 1 2.794 0.02 . 2 . . . . 60 Asn HB2 . 15822 1 719 . 1 1 60 60 ASN HB3 H 1 2.924 0.02 . 2 . . . . 60 Asn HB3 . 15822 1 720 . 1 1 60 60 ASN HD21 H 1 7.31 0.02 . 2 . . . . 60 Asn HD21 . 15822 1 721 . 1 1 60 60 ASN HD22 H 1 7.637 0.02 . 2 . . . . 60 Asn HD22 . 15822 1 722 . 1 1 60 60 ASN C C 13 178.495 0.2 . 1 . . . . 60 Asn C . 15822 1 723 . 1 1 60 60 ASN CA C 13 57.895 0.2 . 1 . . . . 60 Asn CA . 15822 1 724 . 1 1 60 60 ASN CB C 13 38.528 0.2 . 1 . . . . 60 Asn CB . 15822 1 725 . 1 1 60 60 ASN N N 15 117.410 0.2 . 1 . . . . 60 Asn N . 15822 1 726 . 1 1 60 60 ASN ND2 N 15 116.1 0.2 . 1 . . . . 60 Asn ND2 . 15822 1 727 . 1 1 61 61 GLU H H 1 8.602 0.02 . 1 . . . . 61 Glu H . 15822 1 728 . 1 1 61 61 GLU HA H 1 4.04 0.02 . 1 . . . . 61 Glu HA . 15822 1 729 . 1 1 61 61 GLU HB2 H 1 2.142 0.02 . 2 . . . . 61 Glu HB2 . 15822 1 730 . 1 1 61 61 GLU HB3 H 1 1.977 0.02 . 2 . . . . 61 Glu HB3 . 15822 1 731 . 1 1 61 61 GLU HG2 H 1 2.52 0.02 . 2 . . . . 61 Glu HG2 . 15822 1 732 . 1 1 61 61 GLU HG3 H 1 2.22 0.02 . 2 . . . . 61 Glu HG3 . 15822 1 733 . 1 1 61 61 GLU C C 13 178.325 0.2 . 1 . . . . 61 Glu C . 15822 1 734 . 1 1 61 61 GLU CA C 13 59.814 0.2 . 1 . . . . 61 Glu CA . 15822 1 735 . 1 1 61 61 GLU CB C 13 29.61 0.2 . 1 . . . . 61 Glu CB . 15822 1 736 . 1 1 61 61 GLU CG C 13 37.117 0.2 . 1 . . . . 61 Glu CG . 15822 1 737 . 1 1 61 61 GLU N N 15 121.480 0.2 . 1 . . . . 61 Glu N . 15822 1 738 . 1 1 62 62 TYR H H 1 7.698 0.02 . 1 . . . . 62 Tyr H . 15822 1 739 . 1 1 62 62 TYR HA H 1 3.978 0.02 . 1 . . . . 62 Tyr HA . 15822 1 740 . 1 1 62 62 TYR HB2 H 1 3.18 0.02 . 2 . . . . 62 Tyr HB2 . 15822 1 741 . 1 1 62 62 TYR HB3 H 1 2.870 0.02 . 2 . . . . 62 Tyr HB3 . 15822 1 742 . 1 1 62 62 TYR HD1 H 1 6.18 0.02 . 2 . . . . 62 Tyr HD1 . 15822 1 743 . 1 1 62 62 TYR HD2 H 1 6.18 0.02 . 2 . . . . 62 Tyr HD2 . 15822 1 744 . 1 1 62 62 TYR HE1 H 1 6.27 0.02 . 2 . . . . 62 Tyr HE1 . 15822 1 745 . 1 1 62 62 TYR HE2 H 1 6.27 0.02 . 2 . . . . 62 Tyr HE2 . 15822 1 746 . 1 1 62 62 TYR C C 13 177.947 0.2 . 1 . . . . 62 Tyr C . 15822 1 747 . 1 1 62 62 TYR CA C 13 61.6 0.2 . 1 . . . . 62 Tyr CA . 15822 1 748 . 1 1 62 62 TYR CB C 13 37.513 0.2 . 1 . . . . 62 Tyr CB . 15822 1 749 . 1 1 62 62 TYR CD1 C 13 132.9 0.2 . 2 . . . . 62 Tyr CD1 . 15822 1 750 . 1 1 62 62 TYR CD2 C 13 132.9 0.2 . 2 . . . . 62 Tyr CD2 . 15822 1 751 . 1 1 62 62 TYR CE1 C 13 117.5 0.2 . 2 . . . . 62 Tyr CE1 . 15822 1 752 . 1 1 62 62 TYR CE2 C 13 117.5 0.2 . 2 . . . . 62 Tyr CE2 . 15822 1 753 . 1 1 62 62 TYR N N 15 120.683 0.2 . 1 . . . . 62 Tyr N . 15822 1 754 . 1 1 63 63 PHE H H 1 7.982 0.02 . 1 . . . . 63 Phe H . 15822 1 755 . 1 1 63 63 PHE HA H 1 3.932 0.02 . 1 . . . . 63 Phe HA . 15822 1 756 . 1 1 63 63 PHE HB2 H 1 3.284 0.02 . 2 . . . . 63 Phe HB2 . 15822 1 757 . 1 1 63 63 PHE HB3 H 1 3.07 0.02 . 2 . . . . 63 Phe HB3 . 15822 1 758 . 1 1 63 63 PHE HD1 H 1 7.53 0.02 . 2 . . . . 63 Phe HD1 . 15822 1 759 . 1 1 63 63 PHE HD2 H 1 7.53 0.02 . 2 . . . . 63 Phe HD2 . 15822 1 760 . 1 1 63 63 PHE HE1 H 1 7.297 0.02 . 2 . . . . 63 Phe HE1 . 15822 1 761 . 1 1 63 63 PHE HE2 H 1 7.297 0.02 . 2 . . . . 63 Phe HE2 . 15822 1 762 . 1 1 63 63 PHE HZ H 1 7.265 0.02 . 1 . . . . 63 Phe HZ . 15822 1 763 . 1 1 63 63 PHE CA C 13 63.262 0.2 . 1 . . . . 63 Phe CA . 15822 1 764 . 1 1 63 63 PHE CB C 13 39.12 0.2 . 1 . . . . 63 Phe CB . 15822 1 765 . 1 1 63 63 PHE CD1 C 13 132.4 0.2 . 2 . . . . 63 Phe CD1 . 15822 1 766 . 1 1 63 63 PHE CD2 C 13 132.4 0.2 . 2 . . . . 63 Phe CD2 . 15822 1 767 . 1 1 63 63 PHE CE1 C 13 131.4 0.2 . 2 . . . . 63 Phe CE1 . 15822 1 768 . 1 1 63 63 PHE CE2 C 13 131.4 0.2 . 2 . . . . 63 Phe CE2 . 15822 1 769 . 1 1 63 63 PHE CZ C 13 129.7 0.2 . 1 . . . . 63 Phe CZ . 15822 1 770 . 1 1 63 63 PHE N N 15 117.730 0.2 . 1 . . . . 63 Phe N . 15822 1 771 . 1 1 64 64 GLU H H 1 8.554 0.02 . 1 . . . . 64 Glu H . 15822 1 772 . 1 1 64 64 GLU HA H 1 4.095 0.02 . 1 . . . . 64 Glu HA . 15822 1 773 . 1 1 64 64 GLU HB2 H 1 2.154 0.02 . 2 . . . . 64 Glu HB2 . 15822 1 774 . 1 1 64 64 GLU HB3 H 1 2.058 0.02 . 2 . . . . 64 Glu HB3 . 15822 1 775 . 1 1 64 64 GLU HG2 H 1 2.274 0.02 . 2 . . . . 64 Glu HG2 . 15822 1 776 . 1 1 64 64 GLU HG3 H 1 2.43 0.02 . 2 . . . . 64 Glu HG3 . 15822 1 777 . 1 1 64 64 GLU C C 13 178.921 0.2 . 1 . . . . 64 Glu C . 15822 1 778 . 1 1 64 64 GLU CA C 13 59.322 0.2 . 1 . . . . 64 Glu CA . 15822 1 779 . 1 1 64 64 GLU CB C 13 29.67 0.2 . 1 . . . . 64 Glu CB . 15822 1 780 . 1 1 64 64 GLU CG C 13 36.408 0.2 . 1 . . . . 64 Glu CG . 15822 1 781 . 1 1 64 64 GLU N N 15 121.392 0.2 . 1 . . . . 64 Glu N . 15822 1 782 . 1 1 65 65 LYS H H 1 7.85 0.02 . 1 . . . . 65 Lys H . 15822 1 783 . 1 1 65 65 LYS HA H 1 3.982 0.02 . 1 . . . . 65 Lys HA . 15822 1 784 . 1 1 65 65 LYS HB2 H 1 1.752 0.02 . 2 . . . . 65 Lys HB2 . 15822 1 785 . 1 1 65 65 LYS HB3 H 1 1.752 0.02 . 2 . . . . 65 Lys HB3 . 15822 1 786 . 1 1 65 65 LYS HD2 H 1 1.61 0.02 . 2 . . . . 65 Lys HD2 . 15822 1 787 . 1 1 65 65 LYS HD3 H 1 1.61 0.02 . 2 . . . . 65 Lys HD3 . 15822 1 788 . 1 1 65 65 LYS HE2 H 1 2.867 0.02 . 2 . . . . 65 Lys HE2 . 15822 1 789 . 1 1 65 65 LYS HE3 H 1 2.867 0.02 . 2 . . . . 65 Lys HE3 . 15822 1 790 . 1 1 65 65 LYS HG2 H 1 1.35 0.02 . 2 . . . . 65 Lys HG2 . 15822 1 791 . 1 1 65 65 LYS HG3 H 1 1.546 0.02 . 2 . . . . 65 Lys HG3 . 15822 1 792 . 1 1 65 65 LYS C C 13 178.374 0.2 . 1 . . . . 65 Lys C . 15822 1 793 . 1 1 65 65 LYS CA C 13 58.638 0.2 . 1 . . . . 65 Lys CA . 15822 1 794 . 1 1 65 65 LYS CB C 13 32.11 0.2 . 1 . . . . 65 Lys CB . 15822 1 795 . 1 1 65 65 LYS CD C 13 29.25 0.2 . 1 . . . . 65 Lys CD . 15822 1 796 . 1 1 65 65 LYS CE C 13 42.17 0.2 . 1 . . . . 65 Lys CE . 15822 1 797 . 1 1 65 65 LYS CG C 13 25.49 0.2 . 1 . . . . 65 Lys CG . 15822 1 798 . 1 1 65 65 LYS N N 15 118.746 0.2 . 1 . . . . 65 Lys N . 15822 1 799 . 1 1 66 66 LYS H H 1 7.503 0.02 . 1 . . . . 66 Lys H . 15822 1 800 . 1 1 66 66 LYS HA H 1 3.88 0.02 . 1 . . . . 66 Lys HA . 15822 1 801 . 1 1 66 66 LYS HB2 H 1 1.526 0.02 . 2 . . . . 66 Lys HB2 . 15822 1 802 . 1 1 66 66 LYS HB3 H 1 1.734 0.02 . 2 . . . . 66 Lys HB3 . 15822 1 803 . 1 1 66 66 LYS HD2 H 1 1.461 0.02 . 2 . . . . 66 Lys HD2 . 15822 1 804 . 1 1 66 66 LYS HD3 H 1 1.502 0.02 . 2 . . . . 66 Lys HD3 . 15822 1 805 . 1 1 66 66 LYS HE2 H 1 2.912 0.02 . 2 . . . . 66 Lys HE2 . 15822 1 806 . 1 1 66 66 LYS HE3 H 1 2.912 0.02 . 2 . . . . 66 Lys HE3 . 15822 1 807 . 1 1 66 66 LYS HG2 H 1 1.17 0.02 . 2 . . . . 66 Lys HG2 . 15822 1 808 . 1 1 66 66 LYS HG3 H 1 1.27 0.02 . 2 . . . . 66 Lys HG3 . 15822 1 809 . 1 1 66 66 LYS C C 13 177.925 0.2 . 1 . . . . 66 Lys C . 15822 1 810 . 1 1 66 66 LYS CA C 13 58.59 0.2 . 1 . . . . 66 Lys CA . 15822 1 811 . 1 1 66 66 LYS CB C 13 32.56 0.2 . 1 . . . . 66 Lys CB . 15822 1 812 . 1 1 66 66 LYS CD C 13 29.53 0.2 . 1 . . . . 66 Lys CD . 15822 1 813 . 1 1 66 66 LYS CE C 13 42.08 0.2 . 1 . . . . 66 Lys CE . 15822 1 814 . 1 1 66 66 LYS CG C 13 24.85 0.2 . 1 . . . . 66 Lys CG . 15822 1 815 . 1 1 66 66 LYS N N 15 119.241 0.2 . 1 . . . . 66 Lys N . 15822 1 816 . 1 1 67 67 GLU H H 1 7.876 0.02 . 1 . . . . 67 Glu H . 15822 1 817 . 1 1 67 67 GLU HA H 1 4.097 0.02 . 1 . . . . 67 Glu HA . 15822 1 818 . 1 1 67 67 GLU HB2 H 1 2.049 0.02 . 2 . . . . 67 Glu HB2 . 15822 1 819 . 1 1 67 67 GLU HB3 H 1 2.139 0.02 . 2 . . . . 67 Glu HB3 . 15822 1 820 . 1 1 67 67 GLU HG2 H 1 2.248 0.02 . 2 . . . . 67 Glu HG2 . 15822 1 821 . 1 1 67 67 GLU HG3 H 1 2.376 0.02 . 2 . . . . 67 Glu HG3 . 15822 1 822 . 1 1 67 67 GLU C C 13 178.016 0.2 . 1 . . . . 67 Glu C . 15822 1 823 . 1 1 67 67 GLU CA C 13 58.28 0.2 . 1 . . . . 67 Glu CA . 15822 1 824 . 1 1 67 67 GLU CB C 13 29.802 0.2 . 1 . . . . 67 Glu CB . 15822 1 825 . 1 1 67 67 GLU CG C 13 36.36 0.2 . 1 . . . . 67 Glu CG . 15822 1 826 . 1 1 67 67 GLU N N 15 119.096 0.2 . 1 . . . . 67 Glu N . 15822 1 827 . 1 1 68 68 VAL H H 1 7.719 0.02 . 1 . . . . 68 Val H . 15822 1 828 . 1 1 68 68 VAL HA H 1 3.797 0.02 . 1 . . . . 68 Val HA . 15822 1 829 . 1 1 68 68 VAL HB H 1 2.085 0.02 . 1 . . . . 68 Val HB . 15822 1 830 . 1 1 68 68 VAL HG11 H 1 0.878 0.02 . 1 . . . . 68 Val HG1 . 15822 1 831 . 1 1 68 68 VAL HG12 H 1 0.878 0.02 . 1 . . . . 68 Val HG1 . 15822 1 832 . 1 1 68 68 VAL HG13 H 1 0.878 0.02 . 1 . . . . 68 Val HG1 . 15822 1 833 . 1 1 68 68 VAL HG21 H 1 0.977 0.02 . 1 . . . . 68 Val HG2 . 15822 1 834 . 1 1 68 68 VAL HG22 H 1 0.977 0.02 . 1 . . . . 68 Val HG2 . 15822 1 835 . 1 1 68 68 VAL HG23 H 1 0.977 0.02 . 1 . . . . 68 Val HG2 . 15822 1 836 . 1 1 68 68 VAL C C 13 177.668 0.2 . 1 . . . . 68 Val C . 15822 1 837 . 1 1 68 68 VAL CA C 13 64.60 0.2 . 1 . . . . 68 Val CA . 15822 1 838 . 1 1 68 68 VAL CB C 13 32.05 0.2 . 1 . . . . 68 Val CB . 15822 1 839 . 1 1 68 68 VAL CG1 C 13 21.26 0.2 . 1 . . . . 68 Val CG1 . 15822 1 840 . 1 1 68 68 VAL CG2 C 13 21.83 0.2 . 1 . . . . 68 Val CG2 . 15822 1 841 . 1 1 68 68 VAL N N 15 119.409 0.2 . 1 . . . . 68 Val N . 15822 1 842 . 1 1 69 69 LEU H H 1 7.911 0.02 . 1 . . . . 69 Leu H . 15822 1 843 . 1 1 69 69 LEU HA H 1 4.127 0.02 . 1 . . . . 69 Leu HA . 15822 1 844 . 1 1 69 69 LEU HB2 H 1 1.687 0.02 . 2 . . . . 69 Leu HB2 . 15822 1 845 . 1 1 69 69 LEU HB3 H 1 1.507 0.02 . 2 . . . . 69 Leu HB3 . 15822 1 846 . 1 1 69 69 LEU HD11 H 1 0.83 0.02 . 1 . . . . 69 Leu HD1 . 15822 1 847 . 1 1 69 69 LEU HD12 H 1 0.83 0.02 . 1 . . . . 69 Leu HD1 . 15822 1 848 . 1 1 69 69 LEU HD13 H 1 0.83 0.02 . 1 . . . . 69 Leu HD1 . 15822 1 849 . 1 1 69 69 LEU HD21 H 1 0.80 0.02 . 1 . . . . 69 Leu HD2 . 15822 1 850 . 1 1 69 69 LEU HD22 H 1 0.80 0.02 . 1 . . . . 69 Leu HD2 . 15822 1 851 . 1 1 69 69 LEU HD23 H 1 0.80 0.02 . 1 . . . . 69 Leu HD2 . 15822 1 852 . 1 1 69 69 LEU HG H 1 1.608 0.02 . 1 . . . . 69 Leu HG . 15822 1 853 . 1 1 69 69 LEU C C 13 178.438 0.2 . 1 . . . . 69 Leu C . 15822 1 854 . 1 1 69 69 LEU CA C 13 56.461 0.2 . 1 . . . . 69 Leu CA . 15822 1 855 . 1 1 69 69 LEU CB C 13 42.153 0.2 . 1 . . . . 69 Leu CB . 15822 1 856 . 1 1 69 69 LEU CD1 C 13 25.00 0.2 . 1 . . . . 69 Leu CD1 . 15822 1 857 . 1 1 69 69 LEU CD2 C 13 23.4 0.2 . 1 . . . . 69 Leu CD2 . 15822 1 858 . 1 1 69 69 LEU CG C 13 26.90 0.2 . 1 . . . . 69 Leu CG . 15822 1 859 . 1 1 69 69 LEU N N 15 122.199 0.2 . 1 . . . . 69 Leu N . 15822 1 860 . 1 1 70 70 GLU H H 1 8.074 0.02 . 1 . . . . 70 Glu H . 15822 1 861 . 1 1 70 70 GLU HA H 1 4.114 0.02 . 1 . . . . 70 Glu HA . 15822 1 862 . 1 1 70 70 GLU HB2 H 1 1.891 0.02 . 2 . . . . 70 Glu HB2 . 15822 1 863 . 1 1 70 70 GLU HB3 H 1 1.891 0.02 . 2 . . . . 70 Glu HB3 . 15822 1 864 . 1 1 70 70 GLU HG2 H 1 2.264 0.02 . 2 . . . . 70 Glu HG2 . 15822 1 865 . 1 1 70 70 GLU HG3 H 1 2.122 0.02 . 2 . . . . 70 Glu HG3 . 15822 1 866 . 1 1 70 70 GLU C C 13 176.994 0.2 . 1 . . . . 70 Glu C . 15822 1 867 . 1 1 70 70 GLU CA C 13 57.400 0.2 . 1 . . . . 70 Glu CA . 15822 1 868 . 1 1 70 70 GLU CB C 13 29.922 0.2 . 1 . . . . 70 Glu CB . 15822 1 869 . 1 1 70 70 GLU CG C 13 36.27 0.2 . 1 . . . . 70 Glu CG . 15822 1 870 . 1 1 70 70 GLU N N 15 119.098 0.2 . 1 . . . . 70 Glu N . 15822 1 871 . 1 1 71 71 HIS H H 1 8.044 0.02 . 1 . . . . 71 His H . 15822 1 872 . 1 1 71 71 HIS HA H 1 4.509 0.02 . 1 . . . . 71 His HA . 15822 1 873 . 1 1 71 71 HIS HB2 H 1 3.084 0.02 . 2 . . . . 71 His HB2 . 15822 1 874 . 1 1 71 71 HIS HB3 H 1 3.084 0.02 . 2 . . . . 71 His HB3 . 15822 1 875 . 1 1 71 71 HIS C C 13 173.845 0.2 . 1 . . . . 71 His C . 15822 1 876 . 1 1 71 71 HIS CA C 13 56.42 0.2 . 1 . . . . 71 His CA . 15822 1 877 . 1 1 71 71 HIS CB C 13 29.923 0.2 . 1 . . . . 71 His CB . 15822 1 878 . 1 1 71 71 HIS N N 15 117.893 0.2 . 1 . . . . 71 His N . 15822 1 879 . 1 1 72 72 HIS H H 1 8.154 0.02 . 1 . . . . 72 His H . 15822 1 880 . 1 1 72 72 HIS CA C 13 57.253 0.2 . 1 . . . . 72 His CA . 15822 1 881 . 1 1 72 72 HIS N N 15 125.340 0.2 . 1 . . . . 72 His N . 15822 1 stop_ save_