data_5711 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5711 _Entry.Title ; Solution Structure of HP0371, Biotin Carboxyl Carrier protein from Helocobacter pylori ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-03-01 _Entry.Accession_date 2003-03-03 _Entry.Last_release_date 2009-03-17 _Entry.Original_release_date 2009-03-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jinwon Jung . . . 5711 2 Weontae Lee . . . 5711 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5711 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 211 5711 '15N chemical shifts' 68 5711 '1H chemical shifts' 440 5711 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2009-03-17 2003-03-01 original author . 5711 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5711 _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 ; Solution structure and backbone dynamics of the biotinylation domain of Helicobacter pylori biotin-carboxyl carrier protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'B. Korean Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 29 _Citation.Journal_issue 2 _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 347 _Citation.Page_last 351 _Citation.Year 2008 _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 Jinwon Jung . . . 5711 1 2 Chul-Jin Lee . . . 5711 1 3 'Young Ho' Jeon . . . 5711 1 4 Chaejoon Cheong . . . 5711 1 5 Weontae Lee . . . 5711 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_fabE _Assembly.Sf_category assembly _Assembly.Sf_framecode system_fabE _Assembly.Entry_ID 5711 _Assembly.ID 1 _Assembly.Name 'Biotinoyl domain of HP0371' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5711 1 stop_ 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 'Biotinoyl domain of HP0371' 1 $Biotinoyl_domain_of_HP0371 . . . native . . . . . 5711 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1OOB . 'SOLUTION STRUCTURE OF BIOTINYLATION DOMAIN OF HP0371' . . . . 5711 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Biotinoyl domain of HP0371' system 5711 1 fabE abbreviation 5711 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Biotin carboxyl carrier protein' 5711 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Biotinoyl_domain_of_HP0371 _Entity.Sf_category entity _Entity.Sf_framecode Biotinoyl_domain_of_HP0371 _Entity.Entry_ID 5711 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Biotinoyl domain of HP0371' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSVLSPMVGTFYHAPSPGAE PYVKAGDTLKKGQIVGIVEA MKIMNEIEVEYPCKVVSVEV GDAQPVEYGTKLIKVEKL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 DBJ BAJ55623 . "biotin carboxyl carrier protein [Helicobacter pylori F16]" . . . . . 97.44 156 100.00 100.00 9.57e-45 . . . . 5711 1 2 no DBJ BAJ56401 . "biotin carboxyl carrier protein [Helicobacter pylori F30]" . . . . . 97.44 156 98.68 100.00 1.44e-44 . . . . 5711 1 3 no DBJ BAJ58603 . "biotin carboxyl carrier protein [Helicobacter pylori F32]" . . . . . 97.44 156 100.00 100.00 7.87e-45 . . . . 5711 1 4 no DBJ BAJ60120 . "biotin carboxyl carrier protein [Helicobacter pylori F57]" . . . . . 97.44 156 100.00 100.00 7.79e-45 . . . . 5711 1 5 no DBJ BAM96952 . "biotin carboxyl carrier protein [Helicobacter pylori OK113]" . . . . . 97.44 156 98.68 100.00 1.14e-44 . . . . 5711 1 6 no EMBL CAX29567 . "Biotin carboxyl carrier protein of acetyl-CoA carboxylase (BCCP) [Helicobacter pylori B38]" . . . . . 97.44 160 100.00 100.00 8.47e-45 . . . . 5711 1 7 no EMBL CBI65976 . "acetyl-CoA carboxylase biotin carboxyl carrier protein [Helicobacter pylori B8]" . . . . . 97.44 160 100.00 100.00 6.82e-45 . . . . 5711 1 8 no GB AAD07435 . "biotin carboxyl carrier protein (fabE) [Helicobacter pylori 26695]" . . . . . 97.44 156 100.00 100.00 9.67e-45 . . . . 5711 1 9 no GB ABF85088 . "biotin carboxyl carrier protein [Helicobacter pylori HPAG1]" . . . . . 97.44 160 100.00 100.00 6.05e-45 . . . . 5711 1 10 no GB ACD48521 . "biotin carboxyl carrier protein (fabE) [Helicobacter pylori Shi470]" . . . . . 97.44 156 100.00 100.00 9.78e-45 . . . . 5711 1 11 no GB ACI27779 . "biotin carboxyl carrier protein [Helicobacter pylori G27]" . . . . . 97.44 157 100.00 100.00 7.12e-45 . . . . 5711 1 12 no GB ACJ08202 . "biotin carboxyl carrier protein [Helicobacter pylori P12]" . . . . . 97.44 156 100.00 100.00 9.67e-45 . . . . 5711 1 13 no REF NP_207169 . "biotin carboxyl carrier protein FabE [Helicobacter pylori 26695]" . . . . . 97.44 156 100.00 100.00 9.67e-45 . . . . 5711 1 14 no REF WP_001053746 . "acetyl-CoA carboxylase [Helicobacter pylori]" . . . . . 97.44 157 100.00 100.00 8.65e-45 . . . . 5711 1 15 no REF WP_001053747 . "acetyl-CoA carboxylase [Helicobacter pylori]" . . . . . 97.44 157 98.68 100.00 1.62e-44 . . . . 5711 1 16 no REF WP_001053748 . "acetyl-CoA carboxylase [Helicobacter pylori]" . . . . . 97.44 157 98.68 100.00 2.04e-44 . . . . 5711 1 17 no REF WP_001053749 . "acetyl-CoA carboxylase [Helicobacter pylori]" . . . . . 97.44 157 100.00 100.00 7.12e-45 . . . . 5711 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BCCP abbreviation 5711 1 'Biotinoyl domain of HP0371' common 5711 1 HP0371 variant 5711 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 . GLY . 5711 1 2 . SER . 5711 1 3 . VAL . 5711 1 4 . LEU . 5711 1 5 . SER . 5711 1 6 . PRO . 5711 1 7 . MET . 5711 1 8 . VAL . 5711 1 9 . GLY . 5711 1 10 . THR . 5711 1 11 . PHE . 5711 1 12 . TYR . 5711 1 13 . HIS . 5711 1 14 . ALA . 5711 1 15 . PRO . 5711 1 16 . SER . 5711 1 17 . PRO . 5711 1 18 . GLY . 5711 1 19 . ALA . 5711 1 20 . GLU . 5711 1 21 . PRO . 5711 1 22 . TYR . 5711 1 23 . VAL . 5711 1 24 . LYS . 5711 1 25 . ALA . 5711 1 26 . GLY . 5711 1 27 . ASP . 5711 1 28 . THR . 5711 1 29 . LEU . 5711 1 30 . LYS . 5711 1 31 . LYS . 5711 1 32 . GLY . 5711 1 33 . GLN . 5711 1 34 . ILE . 5711 1 35 . VAL . 5711 1 36 . GLY . 5711 1 37 . ILE . 5711 1 38 . VAL . 5711 1 39 . GLU . 5711 1 40 . ALA . 5711 1 41 . MET . 5711 1 42 . LYS . 5711 1 43 . ILE . 5711 1 44 . MET . 5711 1 45 . ASN . 5711 1 46 . GLU . 5711 1 47 . ILE . 5711 1 48 . GLU . 5711 1 49 . VAL . 5711 1 50 . GLU . 5711 1 51 . TYR . 5711 1 52 . PRO . 5711 1 53 . CYS . 5711 1 54 . LYS . 5711 1 55 . VAL . 5711 1 56 . VAL . 5711 1 57 . SER . 5711 1 58 . VAL . 5711 1 59 . GLU . 5711 1 60 . VAL . 5711 1 61 . GLY . 5711 1 62 . ASP . 5711 1 63 . ALA . 5711 1 64 . GLN . 5711 1 65 . PRO . 5711 1 66 . VAL . 5711 1 67 . GLU . 5711 1 68 . TYR . 5711 1 69 . GLY . 5711 1 70 . THR . 5711 1 71 . LYS . 5711 1 72 . LEU . 5711 1 73 . ILE . 5711 1 74 . LYS . 5711 1 75 . VAL . 5711 1 76 . GLU . 5711 1 77 . LYS . 5711 1 78 . LEU . 5711 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 . GLY 1 1 5711 1 . SER 2 2 5711 1 . VAL 3 3 5711 1 . LEU 4 4 5711 1 . SER 5 5 5711 1 . PRO 6 6 5711 1 . MET 7 7 5711 1 . VAL 8 8 5711 1 . GLY 9 9 5711 1 . THR 10 10 5711 1 . PHE 11 11 5711 1 . TYR 12 12 5711 1 . HIS 13 13 5711 1 . ALA 14 14 5711 1 . PRO 15 15 5711 1 . SER 16 16 5711 1 . PRO 17 17 5711 1 . GLY 18 18 5711 1 . ALA 19 19 5711 1 . GLU 20 20 5711 1 . PRO 21 21 5711 1 . TYR 22 22 5711 1 . VAL 23 23 5711 1 . LYS 24 24 5711 1 . ALA 25 25 5711 1 . GLY 26 26 5711 1 . ASP 27 27 5711 1 . THR 28 28 5711 1 . LEU 29 29 5711 1 . LYS 30 30 5711 1 . LYS 31 31 5711 1 . GLY 32 32 5711 1 . GLN 33 33 5711 1 . ILE 34 34 5711 1 . VAL 35 35 5711 1 . GLY 36 36 5711 1 . ILE 37 37 5711 1 . VAL 38 38 5711 1 . GLU 39 39 5711 1 . ALA 40 40 5711 1 . MET 41 41 5711 1 . LYS 42 42 5711 1 . ILE 43 43 5711 1 . MET 44 44 5711 1 . ASN 45 45 5711 1 . GLU 46 46 5711 1 . ILE 47 47 5711 1 . GLU 48 48 5711 1 . VAL 49 49 5711 1 . GLU 50 50 5711 1 . TYR 51 51 5711 1 . PRO 52 52 5711 1 . CYS 53 53 5711 1 . LYS 54 54 5711 1 . VAL 55 55 5711 1 . VAL 56 56 5711 1 . SER 57 57 5711 1 . VAL 58 58 5711 1 . GLU 59 59 5711 1 . VAL 60 60 5711 1 . GLY 61 61 5711 1 . ASP 62 62 5711 1 . ALA 63 63 5711 1 . GLN 64 64 5711 1 . PRO 65 65 5711 1 . VAL 66 66 5711 1 . GLU 67 67 5711 1 . TYR 68 68 5711 1 . GLY 69 69 5711 1 . THR 70 70 5711 1 . LYS 71 71 5711 1 . LEU 72 72 5711 1 . ILE 73 73 5711 1 . LYS 74 74 5711 1 . VAL 75 75 5711 1 . GLU 76 76 5711 1 . LYS 77 77 5711 1 . LEU 78 78 5711 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 5711 _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 $Biotinoyl_domain_of_HP0371 . . . . 'Helicobater pylori' 'Helicobater pylori' . . Eubacteria . Helicobater pylori . . . . . . . . 26695 . . . . . . . . . . . . 5711 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 5711 _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 $Biotinoyl_domain_of_HP0371 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 (DE3) . . . . . . . . . . . plasmid . . pET-15b . . . . . . 5711 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_15N _Sample.Sf_category sample _Sample.Sf_framecode sample_15N _Sample.Entry_ID 5711 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Biotinoyl domain of HP0371' '[U-95% 15N]' . . 1 $Biotinoyl_domain_of_HP0371 . . 2 . . mM . . . . 5711 1 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 5711 1 3 NaCl . . . . . . . 150 . . mM . . . . 5711 1 4 DTT . . . . . . . 1 . . mM . . . . 5711 1 stop_ save_ save_sample_13C_15N _Sample.Sf_category sample _Sample.Sf_framecode sample_13C_15N _Sample.Entry_ID 5711 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Biotinoyl domain of HP0371' '[U-95% 13C; U-95% 15N]' . . 1 $Biotinoyl_domain_of_HP0371 . . 0.7 . . mM . . . . 5711 2 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 5711 2 3 NaCl . . . . . . . 150 . . mM . . . . 5711 2 4 DTT . . . . . . . 1 . . mM . . . . 5711 2 stop_ save_ save_sample_13C _Sample.Sf_category sample _Sample.Sf_framecode sample_13C _Sample.Entry_ID 5711 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Biotinoyl domain of HP0371' '[U-95% 13C]' . . 1 $Biotinoyl_domain_of_HP0371 . . 0.4 . . mM . . . . 5711 3 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 5711 3 3 NaCl . . . . . . . 150 . . mM . . . . 5711 3 4 DTT . . . . . . . 1 . . mM . . . . 5711 3 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5711 _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' 0.3 . M 5711 1 pH 7.0 0.01 na 5711 1 temperature 298 0.1 K 5711 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5711 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'processing of data' 5711 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 5711 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.106 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignment' 5711 2 'peak picking' 5711 2 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 5711 _Software.ID 3 _Software.Name AutoAssign _Software.Version 1.7 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automated backbond assignment' 5711 3 stop_ save_ save_Cyana _Software.Sf_category software _Software.Sf_framecode Cyana _Software.Entry_ID 5711 _Software.ID 4 _Software.Name CYANA _Software.Version 1.0.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation with automated NOESY assignment' 5711 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5711 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5711 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA-UNITY-Plus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5711 _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 NMR_spectrometer_1 Bruker DRX . 500 . . . 5711 1 2 NMR_spectrometer_2 Varian INOVA-UNITY-Plus . 500 . . . 5711 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 5711 _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 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5711 1 2 '1H-13C CT-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5711 1 3 '1H-15C TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5711 1 4 '1H-15C NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5711 1 5 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5711 1 6 '1H-13C NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5711 1 7 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5711 1 8 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5711 1 9 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5711 1 10 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5711 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5711 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5711 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-13C CT-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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5711 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-15C 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5711 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-15C 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5711 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5711 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5711 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCA _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5711 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5711 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5711 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HNHA _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5711 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5711 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 5711 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5711 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5711 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H-15N HSQC' . . . 5711 1 2 '1H-13C CT-HSQC' . . . 5711 1 3 '1H-15C TOCSY' . . . 5711 1 4 '1H-15C NOESY' . . . 5711 1 5 HCCH-TOCSY . . . 5711 1 6 '1H-13C NOESY' . . . 5711 1 7 HNCA . . . 5711 1 8 HNCACB . . . 5711 1 9 CBCA(CO)NH . . . 5711 1 10 HNHA . . . 5711 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER CA C 13 55.5 0.15 . 1 . . . . . . . . 5711 1 2 . 1 1 2 2 SER CB C 13 63.9 0.3 . 1 . . . . . . . . 5711 1 3 . 1 1 2 2 SER HA H 1 5.438 0.027 . 1 . . . . . . . . 5711 1 4 . 1 1 2 2 SER HB2 H 1 3.589 0.027 . 2 . . . . . . . . 5711 1 5 . 1 1 2 2 SER HB3 H 1 3.482 0.027 . 2 . . . . . . . . 5711 1 6 . 1 1 3 3 VAL CA C 13 59.5 0.15 . 1 . . . . . . . . 5711 1 7 . 1 1 3 3 VAL CB C 13 30.4 0.3 . 1 . . . . . . . . 5711 1 8 . 1 1 3 3 VAL CG1 C 13 19.0 0.3 . 2 . . . . . . . . 5711 1 9 . 1 1 3 3 VAL CG2 C 13 19.1 0.3 . 2 . . . . . . . . 5711 1 10 . 1 1 3 3 VAL HA H 1 4.087 0.027 . 1 . . . . . . . . 5711 1 11 . 1 1 3 3 VAL HB H 1 1.707 0.027 . 1 . . . . . . . . 5711 1 12 . 1 1 3 3 VAL H H 1 8.503 0.006 . 1 . . . . . . . . 5711 1 13 . 1 1 3 3 VAL N N 15 123.96 0.0625 . 1 . . . . . . . . 5711 1 14 . 1 1 3 3 VAL HG11 H 1 0.774 0.027 . 2 . . . . . . . . 5711 1 15 . 1 1 3 3 VAL HG12 H 1 0.774 0.027 . 2 . . . . . . . . 5711 1 16 . 1 1 3 3 VAL HG13 H 1 0.774 0.027 . 2 . . . . . . . . 5711 1 17 . 1 1 3 3 VAL HG21 H 1 0.706 0.027 . 2 . . . . . . . . 5711 1 18 . 1 1 3 3 VAL HG22 H 1 0.706 0.027 . 2 . . . . . . . . 5711 1 19 . 1 1 3 3 VAL HG23 H 1 0.706 0.027 . 2 . . . . . . . . 5711 1 20 . 1 1 4 4 LEU CA C 13 50.5 0.15 . 1 . . . . . . . . 5711 1 21 . 1 1 4 4 LEU CB C 13 41.4 0.3 . 1 . . . . . . . . 5711 1 22 . 1 1 4 4 LEU CD1 C 13 21.3 0.3 . 2 . . . . . . . . 5711 1 23 . 1 1 4 4 LEU CD2 C 13 20.8 0.3 . 2 . . . . . . . . 5711 1 24 . 1 1 4 4 LEU CG C 13 24.5 0.3 . 1 . . . . . . . . 5711 1 25 . 1 1 4 4 LEU HA H 1 4.827 0.027 . 1 . . . . . . . . 5711 1 26 . 1 1 4 4 LEU HB2 H 1 1.895 0.027 . 2 . . . . . . . . 5711 1 27 . 1 1 4 4 LEU HB3 H 1 1.073 0.027 . 2 . . . . . . . . 5711 1 28 . 1 1 4 4 LEU HG H 1 0.583 0.027 . 1 . . . . . . . . 5711 1 29 . 1 1 4 4 LEU H H 1 8.763 0.006 . 1 . . . . . . . . 5711 1 30 . 1 1 4 4 LEU N N 15 127.65 0.0625 . 1 . . . . . . . . 5711 1 31 . 1 1 4 4 LEU HD11 H 1 0.648 0.027 . 2 . . . . . . . . 5711 1 32 . 1 1 4 4 LEU HD12 H 1 0.648 0.027 . 2 . . . . . . . . 5711 1 33 . 1 1 4 4 LEU HD13 H 1 0.648 0.027 . 2 . . . . . . . . 5711 1 34 . 1 1 4 4 LEU HD21 H 1 0.57 0.027 . 2 . . . . . . . . 5711 1 35 . 1 1 4 4 LEU HD22 H 1 0.57 0.027 . 2 . . . . . . . . 5711 1 36 . 1 1 4 4 LEU HD23 H 1 0.57 0.027 . 2 . . . . . . . . 5711 1 37 . 1 1 5 5 SER CA C 13 53.0 0.15 . 1 . . . . . . . . 5711 1 38 . 1 1 5 5 SER CB C 13 61.9 0.3 . 1 . . . . . . . . 5711 1 39 . 1 1 5 5 SER HA H 1 4.459 0.027 . 1 . . . . . . . . 5711 1 40 . 1 1 5 5 SER H H 1 8.636 0.006 . 1 . . . . . . . . 5711 1 41 . 1 1 5 5 SER N N 15 113.27 0.0625 . 1 . . . . . . . . 5711 1 42 . 1 1 5 5 SER HB2 H 1 3.504 0.027 . 1 . . . . . . . . 5711 1 43 . 1 1 6 6 PRO CA C 13 60.6 0.15 . 1 . . . . . . . . 5711 1 44 . 1 1 6 6 PRO CB C 13 30.0 0.3 . 1 . . . . . . . . 5711 1 45 . 1 1 6 6 PRO CD C 13 48.4 0.3 . 1 . . . . . . . . 5711 1 46 . 1 1 6 6 PRO CG C 13 25.0 0.3 . 1 . . . . . . . . 5711 1 47 . 1 1 6 6 PRO HA H 1 4.94 0.027 . 1 . . . . . . . . 5711 1 48 . 1 1 6 6 PRO HB2 H 1 2.322 0.027 . 2 . . . . . . . . 5711 1 49 . 1 1 6 6 PRO HB3 H 1 1.975 0.027 . 2 . . . . . . . . 5711 1 50 . 1 1 6 6 PRO HG2 H 1 2.123 0.027 . 2 . . . . . . . . 5711 1 51 . 1 1 6 6 PRO HD2 H 1 3.828 0.027 . 2 . . . . . . . . 5711 1 52 . 1 1 7 7 MET CA C 13 52.7 0.15 . 1 . . . . . . . . 5711 1 53 . 1 1 7 7 MET CB C 13 32.5 0.3 . 1 . . . . . . . . 5711 1 54 . 1 1 7 7 MET HA H 1 4.736 0.027 . 1 . . . . . . . . 5711 1 55 . 1 1 7 7 MET HB2 H 1 2.058 0.027 . 2 . . . . . . . . 5711 1 56 . 1 1 7 7 MET HB3 H 1 1.896 0.027 . 2 . . . . . . . . 5711 1 57 . 1 1 7 7 MET H H 1 7.625 0.006 . 1 . . . . . . . . 5711 1 58 . 1 1 7 7 MET N N 15 115.03 0.0625 . 1 . . . . . . . . 5711 1 59 . 1 1 8 8 VAL CA C 13 59.0 0.15 . 1 . . . . . . . . 5711 1 60 . 1 1 8 8 VAL CB C 13 30.2 0.3 . 1 . . . . . . . . 5711 1 61 . 1 1 8 8 VAL CG1 C 13 18.9 0.3 . 2 . . . . . . . . 5711 1 62 . 1 1 8 8 VAL CG2 C 13 18.7 0.3 . 2 . . . . . . . . 5711 1 63 . 1 1 8 8 VAL HA H 1 4.216 0.027 . 1 . . . . . . . . 5711 1 64 . 1 1 8 8 VAL HB H 1 1.904 0.027 . 1 . . . . . . . . 5711 1 65 . 1 1 8 8 VAL H H 1 7.913 0.006 . 1 . . . . . . . . 5711 1 66 . 1 1 8 8 VAL N N 15 119.93 0.0625 . 1 . . . . . . . . 5711 1 67 . 1 1 8 8 VAL HG11 H 1 1.122 0.027 . 2 . . . . . . . . 5711 1 68 . 1 1 8 8 VAL HG12 H 1 1.122 0.027 . 2 . . . . . . . . 5711 1 69 . 1 1 8 8 VAL HG13 H 1 1.122 0.027 . 2 . . . . . . . . 5711 1 70 . 1 1 8 8 VAL HG21 H 1 1.022 0.027 . 2 . . . . . . . . 5711 1 71 . 1 1 8 8 VAL HG22 H 1 1.022 0.027 . 2 . . . . . . . . 5711 1 72 . 1 1 8 8 VAL HG23 H 1 1.022 0.027 . 2 . . . . . . . . 5711 1 73 . 1 1 9 9 GLY CA C 13 43.9 0.15 . 1 . . . . . . . . 5711 1 74 . 1 1 9 9 GLY HA2 H 1 4.223 0.027 . 2 . . . . . . . . 5711 1 75 . 1 1 9 9 GLY HA3 H 1 4.039 0.027 . 2 . . . . . . . . 5711 1 76 . 1 1 9 9 GLY H H 1 7.838 0.006 . 1 . . . . . . . . 5711 1 77 . 1 1 9 9 GLY N N 15 113.27 0.0625 . 1 . . . . . . . . 5711 1 78 . 1 1 10 10 THR CA C 13 59.9 0.15 . 1 . . . . . . . . 5711 1 79 . 1 1 10 10 THR CB C 13 68.2 0.3 . 1 . . . . . . . . 5711 1 80 . 1 1 10 10 THR CG2 C 13 18.8 0.3 . 1 . . . . . . . . 5711 1 81 . 1 1 10 10 THR HA H 1 4.648 0.027 . 1 . . . . . . . . 5711 1 82 . 1 1 10 10 THR HB H 1 3.864 0.027 . 1 . . . . . . . . 5711 1 83 . 1 1 10 10 THR H H 1 8.807 0.006 . 1 . . . . . . . . 5711 1 84 . 1 1 10 10 THR N N 15 121.32 0.0625 . 1 . . . . . . . . 5711 1 85 . 1 1 10 10 THR HG21 H 1 0.495 0.027 . 1 . . . . . . . . 5711 1 86 . 1 1 10 10 THR HG22 H 1 0.495 0.027 . 1 . . . . . . . . 5711 1 87 . 1 1 10 10 THR HG23 H 1 0.495 0.027 . 1 . . . . . . . . 5711 1 88 . 1 1 11 11 PHE CA C 13 53.3 0.15 . 1 . . . . . . . . 5711 1 89 . 1 1 11 11 PHE CB C 13 39.5 0.3 . 1 . . . . . . . . 5711 1 90 . 1 1 11 11 PHE HA H 1 5.59 0.027 . 1 . . . . . . . . 5711 1 91 . 1 1 11 11 PHE HB2 H 1 3.033 0.027 . 2 . . . . . . . . 5711 1 92 . 1 1 11 11 PHE HB3 H 1 2.958 0.027 . 2 . . . . . . . . 5711 1 93 . 1 1 11 11 PHE H H 1 9.076 0.006 . 1 . . . . . . . . 5711 1 94 . 1 1 11 11 PHE N N 15 128.90 0.0625 . 1 . . . . . . . . 5711 1 95 . 1 1 11 11 PHE HD1 H 1 6.498 0.027 . 3 . . . . . . . . 5711 1 96 . 1 1 12 12 TYR CA C 13 54.4 0.15 . 1 . . . . . . . . 5711 1 97 . 1 1 12 12 TYR CB C 13 39.3 0.3 . 1 . . . . . . . . 5711 1 98 . 1 1 12 12 TYR HA H 1 4.916 0.027 . 1 . . . . . . . . 5711 1 99 . 1 1 12 12 TYR HB2 H 1 3.295 0.027 . 2 . . . . . . . . 5711 1 100 . 1 1 12 12 TYR HB3 H 1 2.469 0.027 . 2 . . . . . . . . 5711 1 101 . 1 1 12 12 TYR H H 1 9.176 0.006 . 1 . . . . . . . . 5711 1 102 . 1 1 12 12 TYR N N 15 123.46 0.0625 . 1 . . . . . . . . 5711 1 103 . 1 1 12 12 TYR HD1 H 1 7.09 0.027 . 3 . . . . . . . . 5711 1 104 . 1 1 12 12 TYR HE1 H 1 6.717 0.027 . 3 . . . . . . . . 5711 1 105 . 1 1 13 13 HIS CA C 13 53.1 0.15 . 1 . . . . . . . . 5711 1 106 . 1 1 13 13 HIS CB C 13 31.2 0.3 . 1 . . . . . . . . 5711 1 107 . 1 1 13 13 HIS HA H 1 4.405 0.027 . 1 . . . . . . . . 5711 1 108 . 1 1 13 13 HIS H H 1 9.087 0.006 . 1 . . . . . . . . 5711 1 109 . 1 1 13 13 HIS N N 15 117.59 0.0625 . 1 . . . . . . . . 5711 1 110 . 1 1 13 13 HIS HB2 H 1 3.139 0.027 . 2 . . . . . . . . 5711 1 111 . 1 1 14 14 ALA CA C 13 47.5 0.15 . 1 . . . . . . . . 5711 1 112 . 1 1 14 14 ALA CB C 13 20.6 0.3 . 1 . . . . . . . . 5711 1 113 . 1 1 14 14 ALA HA H 1 4.48 0.027 . 1 . . . . . . . . 5711 1 114 . 1 1 14 14 ALA H H 1 8.518 0.006 . 1 . . . . . . . . 5711 1 115 . 1 1 14 14 ALA N N 15 123.67 0.0625 . 1 . . . . . . . . 5711 1 116 . 1 1 14 14 ALA HB1 H 1 1.108 0.027 . 1 . . . . . . . . 5711 1 117 . 1 1 14 14 ALA HB2 H 1 1.108 0.027 . 1 . . . . . . . . 5711 1 118 . 1 1 14 14 ALA HB3 H 1 1.108 0.027 . 1 . . . . . . . . 5711 1 119 . 1 1 15 15 PRO CA C 13 61.8 0.15 . 1 . . . . . . . . 5711 1 120 . 1 1 15 15 PRO CB C 13 29.1 0.3 . 1 . . . . . . . . 5711 1 121 . 1 1 15 15 PRO CD C 13 47.2 0.3 . 1 . . . . . . . . 5711 1 122 . 1 1 15 15 PRO CG C 13 25.2 0.3 . 1 . . . . . . . . 5711 1 123 . 1 1 15 15 PRO HA H 1 4.277 0.027 . 1 . . . . . . . . 5711 1 124 . 1 1 15 15 PRO HB2 H 1 2.217 0.027 . 2 . . . . . . . . 5711 1 125 . 1 1 15 15 PRO HB3 H 1 1.771 0.027 . 2 . . . . . . . . 5711 1 126 . 1 1 15 15 PRO HG2 H 1 1.985 0.027 . 2 . . . . . . . . 5711 1 127 . 1 1 15 15 PRO HD2 H 1 1.756 0.027 . 2 . . . . . . . . 5711 1 128 . 1 1 15 15 PRO HD3 H 1 3.385 0.027 . 2 . . . . . . . . 5711 1 129 . 1 1 16 16 SER CA C 13 53.6 0.15 . 1 . . . . . . . . 5711 1 130 . 1 1 16 16 SER CB C 13 60.9 0.3 . 1 . . . . . . . . 5711 1 131 . 1 1 16 16 SER HA H 1 4.474 0.027 . 1 . . . . . . . . 5711 1 132 . 1 1 16 16 SER H H 1 6.749 0.006 . 1 . . . . . . . . 5711 1 133 . 1 1 16 16 SER N N 15 109.37 0.0625 . 1 . . . . . . . . 5711 1 134 . 1 1 16 16 SER HB2 H 1 3.643 0.027 . 2 . . . . . . . . 5711 1 135 . 1 1 18 18 GLY CA C 13 43.0 0.15 . 1 . . . . . . . . 5711 1 136 . 1 1 19 19 ALA CA C 13 48.6 0.15 . 1 . . . . . . . . 5711 1 137 . 1 1 19 19 ALA CB C 13 17.9 0.3 . 1 . . . . . . . . 5711 1 138 . 1 1 19 19 ALA HA H 1 4.376 0.027 . 1 . . . . . . . . 5711 1 139 . 1 1 19 19 ALA H H 1 7.543 0.006 . 1 . . . . . . . . 5711 1 140 . 1 1 19 19 ALA N N 15 122.89 0.0625 . 1 . . . . . . . . 5711 1 141 . 1 1 19 19 ALA HB1 H 1 1.296 0.027 . 1 . . . . . . . . 5711 1 142 . 1 1 19 19 ALA HB2 H 1 1.296 0.027 . 1 . . . . . . . . 5711 1 143 . 1 1 19 19 ALA HB3 H 1 1.296 0.027 . 1 . . . . . . . . 5711 1 144 . 1 1 20 20 GLU CA C 13 52.5 0.15 . 1 . . . . . . . . 5711 1 145 . 1 1 20 20 GLU CB C 13 26.8 0.3 . 1 . . . . . . . . 5711 1 146 . 1 1 20 20 GLU CG C 13 33.8 0.3 . 1 . . . . . . . . 5711 1 147 . 1 1 20 20 GLU HA H 1 4.27 0.027 . 1 . . . . . . . . 5711 1 148 . 1 1 20 20 GLU HB2 H 1 1.856 0.027 . 2 . . . . . . . . 5711 1 149 . 1 1 20 20 GLU HB3 H 1 1.779 0.027 . 2 . . . . . . . . 5711 1 150 . 1 1 20 20 GLU H H 1 8.187 0.006 . 1 . . . . . . . . 5711 1 151 . 1 1 20 20 GLU N N 15 119.95 0.0625 . 1 . . . . . . . . 5711 1 152 . 1 1 20 20 GLU HG2 H 1 2.296 0.027 . 1 . . . . . . . . 5711 1 153 . 1 1 21 21 PRO CA C 13 60.0 0.15 . 1 . . . . . . . . 5711 1 154 . 1 1 21 21 PRO CB C 13 30.2 0.3 . 1 . . . . . . . . 5711 1 155 . 1 1 21 21 PRO HA H 1 4.152 0.027 . 1 . . . . . . . . 5711 1 156 . 1 1 21 21 PRO HB2 H 1 2.186 0.027 . 2 . . . . . . . . 5711 1 157 . 1 1 21 21 PRO HB3 H 1 2.042 0.027 . 2 . . . . . . . . 5711 1 158 . 1 1 22 22 TYR CA C 13 60.6 0.15 . 1 . . . . . . . . 5711 1 159 . 1 1 22 22 TYR CB C 13 36.8 0.3 . 1 . . . . . . . . 5711 1 160 . 1 1 22 22 TYR HA H 1 4.021 0.027 . 1 . . . . . . . . 5711 1 161 . 1 1 22 22 TYR HB2 H 1 3.201 0.027 . 2 . . . . . . . . 5711 1 162 . 1 1 22 22 TYR HB3 H 1 2.654 0.027 . 2 . . . . . . . . 5711 1 163 . 1 1 22 22 TYR H H 1 8.415 0.006 . 1 . . . . . . . . 5711 1 164 . 1 1 22 22 TYR N N 15 118.82 0.0625 . 1 . . . . . . . . 5711 1 165 . 1 1 22 22 TYR HD1 H 1 7.127 0.027 . 3 . . . . . . . . 5711 1 166 . 1 1 23 23 VAL CA C 13 56.0 0.15 . 1 . . . . . . . . 5711 1 167 . 1 1 23 23 VAL CB C 13 34.8 0.3 . 1 . . . . . . . . 5711 1 168 . 1 1 23 23 VAL CG2 C 13 21.9 0.3 . 2 . . . . . . . . 5711 1 169 . 1 1 23 23 VAL HA H 1 4.823 0.027 . 1 . . . . . . . . 5711 1 170 . 1 1 23 23 VAL HB H 1 2.13 0.027 . 1 . . . . . . . . 5711 1 171 . 1 1 23 23 VAL H H 1 7.851 0.006 . 1 . . . . . . . . 5711 1 172 . 1 1 23 23 VAL N N 15 106.66 0.0625 . 1 . . . . . . . . 5711 1 173 . 1 1 23 23 VAL HG11 H 1 0.73 0.027 . 2 . . . . . . . . 5711 1 174 . 1 1 23 23 VAL HG12 H 1 0.73 0.027 . 2 . . . . . . . . 5711 1 175 . 1 1 23 23 VAL HG13 H 1 0.73 0.027 . 2 . . . . . . . . 5711 1 176 . 1 1 23 23 VAL HG21 H 1 1.008 0.027 . 2 . . . . . . . . 5711 1 177 . 1 1 23 23 VAL HG22 H 1 1.008 0.027 . 2 . . . . . . . . 5711 1 178 . 1 1 23 23 VAL HG23 H 1 1.008 0.027 . 2 . . . . . . . . 5711 1 179 . 1 1 24 24 LYS CA C 13 51.6 0.15 . 1 . . . . . . . . 5711 1 180 . 1 1 24 24 LYS CB C 13 33.9 0.3 . 1 . . . . . . . . 5711 1 181 . 1 1 24 24 LYS CE C 13 39.7 0.3 . 1 . . . . . . . . 5711 1 182 . 1 1 24 24 LYS CG C 13 21.4 0.3 . 1 . . . . . . . . 5711 1 183 . 1 1 24 24 LYS HA H 1 4.408 0.027 . 1 . . . . . . . . 5711 1 184 . 1 1 24 24 LYS HB2 H 1 1.751 0.027 . 2 . . . . . . . . 5711 1 185 . 1 1 24 24 LYS HB3 H 1 1.679 0.027 . 2 . . . . . . . . 5711 1 186 . 1 1 24 24 LYS HG2 H 1 1.492 0.027 . 2 . . . . . . . . 5711 1 187 . 1 1 24 24 LYS HG3 H 1 1.216 0.027 . 2 . . . . . . . . 5711 1 188 . 1 1 24 24 LYS HE2 H 1 2.988 0.027 . 1 . . . . . . . . 5711 1 189 . 1 1 24 24 LYS H H 1 8.151 0.006 . 1 . . . . . . . . 5711 1 190 . 1 1 24 24 LYS N N 15 116.74 0.0625 . 1 . . . . . . . . 5711 1 191 . 1 1 25 25 ALA CA C 13 51.8 0.15 . 1 . . . . . . . . 5711 1 192 . 1 1 25 25 ALA CB C 13 15.5 0.3 . 1 . . . . . . . . 5711 1 193 . 1 1 25 25 ALA HA H 1 3.536 0.027 . 1 . . . . . . . . 5711 1 194 . 1 1 25 25 ALA H H 1 8.517 0.006 . 1 . . . . . . . . 5711 1 195 . 1 1 25 25 ALA N N 15 121.82 0.0625 . 1 . . . . . . . . 5711 1 196 . 1 1 25 25 ALA HB1 H 1 1.287 0.027 . 1 . . . . . . . . 5711 1 197 . 1 1 25 25 ALA HB2 H 1 1.287 0.027 . 1 . . . . . . . . 5711 1 198 . 1 1 25 25 ALA HB3 H 1 1.287 0.027 . 1 . . . . . . . . 5711 1 199 . 1 1 26 26 GLY CA C 13 42.5 0.15 . 1 . . . . . . . . 5711 1 200 . 1 1 26 26 GLY HA2 H 1 4.461 0.027 . 2 . . . . . . . . 5711 1 201 . 1 1 26 26 GLY HA3 H 1 3.556 0.027 . 2 . . . . . . . . 5711 1 202 . 1 1 26 26 GLY H H 1 8.775 0.006 . 1 . . . . . . . . 5711 1 203 . 1 1 26 26 GLY N N 15 111.91 0.0625 . 1 . . . . . . . . 5711 1 204 . 1 1 27 27 ASP CA C 13 53.2 0.15 . 1 . . . . . . . . 5711 1 205 . 1 1 27 27 ASP CB C 13 39.4 0.3 . 1 . . . . . . . . 5711 1 206 . 1 1 27 27 ASP HA H 1 4.556 0.027 . 1 . . . . . . . . 5711 1 207 . 1 1 27 27 ASP HB2 H 1 2.726 0.027 . 2 . . . . . . . . 5711 1 208 . 1 1 27 27 ASP HB3 H 1 2.528 0.027 . 2 . . . . . . . . 5711 1 209 . 1 1 27 27 ASP H H 1 7.924 0.006 . 1 . . . . . . . . 5711 1 210 . 1 1 27 27 ASP N N 15 121.57 0.0625 . 1 . . . . . . . . 5711 1 211 . 1 1 28 28 THR CA C 13 60.3 0.15 . 1 . . . . . . . . 5711 1 212 . 1 1 28 28 THR CB C 13 67.2 0.3 . 1 . . . . . . . . 5711 1 213 . 1 1 28 28 THR HA H 1 4.688 0.027 . 1 . . . . . . . . 5711 1 214 . 1 1 28 28 THR HB H 1 4.035 0.027 . 1 . . . . . . . . 5711 1 215 . 1 1 28 28 THR H H 1 8.6 0.006 . 1 . . . . . . . . 5711 1 216 . 1 1 28 28 THR N N 15 116.69 0.0625 . 1 . . . . . . . . 5711 1 217 . 1 1 28 28 THR HG21 H 1 1.129 0.027 . 1 . . . . . . . . 5711 1 218 . 1 1 28 28 THR HG22 H 1 1.129 0.027 . 1 . . . . . . . . 5711 1 219 . 1 1 28 28 THR HG23 H 1 1.129 0.027 . 1 . . . . . . . . 5711 1 220 . 1 1 29 29 LEU CA C 13 50.4 0.15 . 1 . . . . . . . . 5711 1 221 . 1 1 29 29 LEU CB C 13 41.3 0.3 . 1 . . . . . . . . 5711 1 222 . 1 1 29 29 LEU CD2 C 13 22.8 0.3 . 2 . . . . . . . . 5711 1 223 . 1 1 29 29 LEU HA H 1 4.829 0.027 . 1 . . . . . . . . 5711 1 224 . 1 1 29 29 LEU HB2 H 1 1.634 0.027 . 2 . . . . . . . . 5711 1 225 . 1 1 29 29 LEU HB3 H 1 0.885 0.027 . 2 . . . . . . . . 5711 1 226 . 1 1 29 29 LEU H H 1 9.561 0.006 . 1 . . . . . . . . 5711 1 227 . 1 1 29 29 LEU N N 15 126.42 0.0625 . 1 . . . . . . . . 5711 1 228 . 1 1 29 29 LEU HD11 H 1 0.822 0.027 . 2 . . . . . . . . 5711 1 229 . 1 1 29 29 LEU HD12 H 1 0.822 0.027 . 2 . . . . . . . . 5711 1 230 . 1 1 29 29 LEU HD13 H 1 0.822 0.027 . 2 . . . . . . . . 5711 1 231 . 1 1 29 29 LEU HD21 H 1 0.751 0.027 . 2 . . . . . . . . 5711 1 232 . 1 1 29 29 LEU HD22 H 1 0.751 0.027 . 2 . . . . . . . . 5711 1 233 . 1 1 29 29 LEU HD23 H 1 0.751 0.027 . 2 . . . . . . . . 5711 1 234 . 1 1 30 30 LYS CA C 13 51.8 0.15 . 1 . . . . . . . . 5711 1 235 . 1 1 30 30 LYS CB C 13 32.2 0.3 . 1 . . . . . . . . 5711 1 236 . 1 1 30 30 LYS CE C 13 39.5 0.3 . 1 . . . . . . . . 5711 1 237 . 1 1 30 30 LYS HA H 1 4.359 0.027 . 1 . . . . . . . . 5711 1 238 . 1 1 30 30 LYS HB2 H 1 1.822 0.027 . 2 . . . . . . . . 5711 1 239 . 1 1 30 30 LYS HB3 H 1 1.622 0.027 . 2 . . . . . . . . 5711 1 240 . 1 1 30 30 LYS H H 1 8.251 0.006 . 1 . . . . . . . . 5711 1 241 . 1 1 30 30 LYS N N 15 120.80 0.0625 . 1 . . . . . . . . 5711 1 242 . 1 1 30 30 LYS HE2 H 1 2.942 0.027 . 1 . . . . . . . . 5711 1 243 . 1 1 30 30 LYS HG2 H 1 1.432 0.027 . 1 . . . . . . . . 5711 1 244 . 1 1 31 31 LYS CA C 13 56.6 0.15 . 1 . . . . . . . . 5711 1 245 . 1 1 31 31 LYS CB C 13 30.4 0.3 . 1 . . . . . . . . 5711 1 246 . 1 1 31 31 LYS HA H 1 3.263 0.027 . 1 . . . . . . . . 5711 1 247 . 1 1 31 31 LYS H H 1 8.256 0.006 . 1 . . . . . . . . 5711 1 248 . 1 1 31 31 LYS N N 15 118.81 0.0625 . 1 . . . . . . . . 5711 1 249 . 1 1 31 31 LYS HB2 H 1 1.655 0.027 . 1 . . . . . . . . 5711 1 250 . 1 1 31 31 LYS HD2 H 1 1.402 0.027 . 1 . . . . . . . . 5711 1 251 . 1 1 31 31 LYS HG2 H 1 1.185 0.027 . 1 . . . . . . . . 5711 1 252 . 1 1 32 32 GLY CA C 13 42.7 0.15 . 1 . . . . . . . . 5711 1 253 . 1 1 32 32 GLY HA2 H 1 4.133 0.027 . 2 . . . . . . . . 5711 1 254 . 1 1 32 32 GLY HA3 H 1 3.686 0.027 . 2 . . . . . . . . 5711 1 255 . 1 1 32 32 GLY H H 1 8.405 0.006 . 1 . . . . . . . . 5711 1 256 . 1 1 32 32 GLY N N 15 115.90 0.0625 . 1 . . . . . . . . 5711 1 257 . 1 1 33 33 GLN CA C 13 54.7 0.15 . 1 . . . . . . . . 5711 1 258 . 1 1 33 33 GLN CB C 13 27.0 0.3 . 1 . . . . . . . . 5711 1 259 . 1 1 33 33 GLN HA H 1 4.042 0.027 . 1 . . . . . . . . 5711 1 260 . 1 1 33 33 GLN HB2 H 1 2.19 0.027 . 1 . . . . . . . . 5711 1 261 . 1 1 33 33 GLN HG2 H 1 1.792 0.027 . 1 . . . . . . . . 5711 1 262 . 1 1 33 33 GLN H H 1 7.684 0.006 . 1 . . . . . . . . 5711 1 263 . 1 1 33 33 GLN N N 15 121.62 0.0625 . 1 . . . . . . . . 5711 1 264 . 1 1 33 33 GLN HG3 H 1 2.411 0.027 . 1 . . . . . . . . 5711 1 265 . 1 1 34 34 ILE CA C 13 57.9 0.15 . 1 . . . . . . . . 5711 1 266 . 1 1 34 34 ILE CB C 13 35.2 0.3 . 1 . . . . . . . . 5711 1 267 . 1 1 34 34 ILE CD1 C 13 10.0 0.3 . 1 . . . . . . . . 5711 1 268 . 1 1 34 34 ILE CG2 C 13 15.7 0.3 . 1 . . . . . . . . 5711 1 269 . 1 1 34 34 ILE HA H 1 4.244 0.027 . 1 . . . . . . . . 5711 1 270 . 1 1 34 34 ILE HB H 1 1.465 0.027 . 1 . . . . . . . . 5711 1 271 . 1 1 34 34 ILE H H 1 8.047 0.006 . 1 . . . . . . . . 5711 1 272 . 1 1 34 34 ILE N N 15 123.94 0.0625 . 1 . . . . . . . . 5711 1 273 . 1 1 34 34 ILE HD11 H 1 0.657 0.027 . 1 . . . . . . . . 5711 1 274 . 1 1 34 34 ILE HD12 H 1 0.657 0.027 . 1 . . . . . . . . 5711 1 275 . 1 1 34 34 ILE HD13 H 1 0.657 0.027 . 1 . . . . . . . . 5711 1 276 . 1 1 34 34 ILE HG12 H 1 0.159 0.027 . 1 . . . . . . . . 5711 1 277 . 1 1 34 34 ILE HG21 H 1 0.139 0.027 . 1 . . . . . . . . 5711 1 278 . 1 1 34 34 ILE HG22 H 1 0.139 0.027 . 1 . . . . . . . . 5711 1 279 . 1 1 34 34 ILE HG23 H 1 0.139 0.027 . 1 . . . . . . . . 5711 1 280 . 1 1 35 35 VAL CA C 13 57.5 0.15 . 1 . . . . . . . . 5711 1 281 . 1 1 35 35 VAL CB C 13 29.8 0.3 . 1 . . . . . . . . 5711 1 282 . 1 1 35 35 VAL CG1 C 13 20.5 0.3 . 2 . . . . . . . . 5711 1 283 . 1 1 35 35 VAL CG2 C 13 15.9 0.3 . 2 . . . . . . . . 5711 1 284 . 1 1 35 35 VAL HA H 1 4.466 0.027 . 1 . . . . . . . . 5711 1 285 . 1 1 35 35 VAL HB H 1 2.174 0.027 . 1 . . . . . . . . 5711 1 286 . 1 1 35 35 VAL H H 1 8.544 0.006 . 1 . . . . . . . . 5711 1 287 . 1 1 35 35 VAL N N 15 114.24 0.0625 . 1 . . . . . . . . 5711 1 288 . 1 1 35 35 VAL HG11 H 1 0.65 0.027 . 2 . . . . . . . . 5711 1 289 . 1 1 35 35 VAL HG12 H 1 0.65 0.027 . 2 . . . . . . . . 5711 1 290 . 1 1 35 35 VAL HG13 H 1 0.65 0.027 . 2 . . . . . . . . 5711 1 291 . 1 1 35 35 VAL HG21 H 1 0.492 0.027 . 2 . . . . . . . . 5711 1 292 . 1 1 35 35 VAL HG22 H 1 0.492 0.027 . 2 . . . . . . . . 5711 1 293 . 1 1 35 35 VAL HG23 H 1 0.492 0.027 . 2 . . . . . . . . 5711 1 294 . 1 1 36 36 GLY CA C 13 42.2 0.15 . 1 . . . . . . . . 5711 1 295 . 1 1 36 36 GLY HA2 H 1 4.237 0.027 . 2 . . . . . . . . 5711 1 296 . 1 1 36 36 GLY HA3 H 1 3.843 0.027 . 2 . . . . . . . . 5711 1 297 . 1 1 36 36 GLY H H 1 6.945 0.006 . 1 . . . . . . . . 5711 1 298 . 1 1 36 36 GLY N N 15 106.01 0.0625 . 1 . . . . . . . . 5711 1 299 . 1 1 37 37 ILE CA C 13 56.4 0.15 . 1 . . . . . . . . 5711 1 300 . 1 1 37 37 ILE CB C 13 41.5 0.3 . 1 . . . . . . . . 5711 1 301 . 1 1 37 37 ILE CD1 C 13 11.6 0.3 . 1 . . . . . . . . 5711 1 302 . 1 1 37 37 ILE CG1 C 13 26.1 0.3 . 1 . . . . . . . . 5711 1 303 . 1 1 37 37 ILE CG2 C 13 16.4 0.3 . 1 . . . . . . . . 5711 1 304 . 1 1 37 37 ILE HA H 1 5.119 0.027 . 1 . . . . . . . . 5711 1 305 . 1 1 37 37 ILE HB H 1 1.709 0.027 . 1 . . . . . . . . 5711 1 306 . 1 1 37 37 ILE H H 1 8.372 0.006 . 1 . . . . . . . . 5711 1 307 . 1 1 37 37 ILE N N 15 119.07 0.0625 . 1 . . . . . . . . 5711 1 308 . 1 1 37 37 ILE HD11 H 1 0.954 0.027 . 1 . . . . . . . . 5711 1 309 . 1 1 37 37 ILE HD12 H 1 0.954 0.027 . 1 . . . . . . . . 5711 1 310 . 1 1 37 37 ILE HD13 H 1 0.954 0.027 . 1 . . . . . . . . 5711 1 311 . 1 1 37 37 ILE HG12 H 1 0.937 0.027 . 1 . . . . . . . . 5711 1 312 . 1 1 37 37 ILE HG21 H 1 0.904 0.027 . 1 . . . . . . . . 5711 1 313 . 1 1 37 37 ILE HG22 H 1 0.904 0.027 . 1 . . . . . . . . 5711 1 314 . 1 1 37 37 ILE HG23 H 1 0.904 0.027 . 1 . . . . . . . . 5711 1 315 . 1 1 38 38 VAL CA C 13 59.0 0.15 . 1 . . . . . . . . 5711 1 316 . 1 1 38 38 VAL CB C 13 31.7 0.3 . 1 . . . . . . . . 5711 1 317 . 1 1 38 38 VAL CG1 C 13 20.1 0.3 . 2 . . . . . . . . 5711 1 318 . 1 1 38 38 VAL CG2 C 13 19.1 0.3 . 2 . . . . . . . . 5711 1 319 . 1 1 38 38 VAL HA H 1 5.078 0.027 . 1 . . . . . . . . 5711 1 320 . 1 1 38 38 VAL HB H 1 1.889 0.027 . 1 . . . . . . . . 5711 1 321 . 1 1 38 38 VAL H H 1 8.993 0.006 . 1 . . . . . . . . 5711 1 322 . 1 1 38 38 VAL N N 15 123.24 0.0625 . 1 . . . . . . . . 5711 1 323 . 1 1 38 38 VAL HG11 H 1 0.991 0.027 . 2 . . . . . . . . 5711 1 324 . 1 1 38 38 VAL HG12 H 1 0.991 0.027 . 2 . . . . . . . . 5711 1 325 . 1 1 38 38 VAL HG13 H 1 0.991 0.027 . 2 . . . . . . . . 5711 1 326 . 1 1 38 38 VAL HG21 H 1 0.61 0.027 . 2 . . . . . . . . 5711 1 327 . 1 1 38 38 VAL HG22 H 1 0.61 0.027 . 2 . . . . . . . . 5711 1 328 . 1 1 38 38 VAL HG23 H 1 0.61 0.027 . 2 . . . . . . . . 5711 1 329 . 1 1 39 39 GLU CA C 13 52.5 0.15 . 1 . . . . . . . . 5711 1 330 . 1 1 39 39 GLU CB C 13 30.1 0.3 . 1 . . . . . . . . 5711 1 331 . 1 1 39 39 GLU HA H 1 5.3 0.027 . 1 . . . . . . . . 5711 1 332 . 1 1 39 39 GLU HB2 H 1 2.111 0.027 . 2 . . . . . . . . 5711 1 333 . 1 1 39 39 GLU HB3 H 1 1.838 0.027 . 2 . . . . . . . . 5711 1 334 . 1 1 39 39 GLU H H 1 9.777 0.006 . 1 . . . . . . . . 5711 1 335 . 1 1 39 39 GLU N N 15 132.77 0.0625 . 1 . . . . . . . . 5711 1 336 . 1 1 39 39 GLU HG2 H 1 2.343 0.027 . 1 . . . . . . . . 5711 1 337 . 1 1 40 40 ALA CA C 13 50.1 0.15 . 1 . . . . . . . . 5711 1 338 . 1 1 40 40 ALA CB C 13 19.9 0.3 . 1 . . . . . . . . 5711 1 339 . 1 1 40 40 ALA HA H 1 4.663 0.027 . 1 . . . . . . . . 5711 1 340 . 1 1 40 40 ALA H H 1 8.715 0.006 . 1 . . . . . . . . 5711 1 341 . 1 1 40 40 ALA N N 15 130.01 0.0625 . 1 . . . . . . . . 5711 1 342 . 1 1 40 40 ALA HB1 H 1 1.473 0.027 . 1 . . . . . . . . 5711 1 343 . 1 1 40 40 ALA HB2 H 1 1.473 0.027 . 1 . . . . . . . . 5711 1 344 . 1 1 40 40 ALA HB3 H 1 1.473 0.027 . 1 . . . . . . . . 5711 1 345 . 1 1 41 41 MET CA C 13 54.0 0.15 . 1 . . . . . . . . 5711 1 346 . 1 1 41 41 MET CB C 13 27.3 0.3 . 1 . . . . . . . . 5711 1 347 . 1 1 41 41 MET HA H 1 4.058 0.027 . 1 . . . . . . . . 5711 1 348 . 1 1 41 41 MET HG3 H 1 2.589 0.027 . 1 . . . . . . . . 5711 1 349 . 1 1 42 42 LYS CA C 13 55.4 0.15 . 1 . . . . . . . . 5711 1 350 . 1 1 42 42 LYS CB C 13 27.3 0.3 . 1 . . . . . . . . 5711 1 351 . 1 1 42 42 LYS CG C 13 22.9 0.3 . 1 . . . . . . . . 5711 1 352 . 1 1 42 42 LYS HA H 1 3.733 0.027 . 1 . . . . . . . . 5711 1 353 . 1 1 42 42 LYS HB2 H 1 2.192 0.027 . 2 . . . . . . . . 5711 1 354 . 1 1 42 42 LYS HB3 H 1 1.97 0.027 . 2 . . . . . . . . 5711 1 355 . 1 1 42 42 LYS H H 1 8.869 0.006 . 1 . . . . . . . . 5711 1 356 . 1 1 42 42 LYS N N 15 108.64 0.0625 . 1 . . . . . . . . 5711 1 357 . 1 1 42 42 LYS HD2 H 1 1.604 0.027 . 1 . . . . . . . . 5711 1 358 . 1 1 42 42 LYS HE2 H 1 2.937 0.027 . 1 . . . . . . . . 5711 1 359 . 1 1 42 42 LYS HG2 H 1 1.335 0.027 . 1 . . . . . . . . 5711 1 360 . 1 1 43 43 ILE CA C 13 57.6 0.15 . 1 . . . . . . . . 5711 1 361 . 1 1 43 43 ILE CB C 13 36.5 0.3 . 1 . . . . . . . . 5711 1 362 . 1 1 43 43 ILE CD1 C 13 9.6 0.3 . 1 . . . . . . . . 5711 1 363 . 1 1 43 43 ILE CG1 C 13 24.6 0.3 . 1 . . . . . . . . 5711 1 364 . 1 1 43 43 ILE CG2 C 13 15.1 0.3 . 1 . . . . . . . . 5711 1 365 . 1 1 43 43 ILE HA H 1 4.19 0.027 . 1 . . . . . . . . 5711 1 366 . 1 1 43 43 ILE HB H 1 2.046 0.027 . 1 . . . . . . . . 5711 1 367 . 1 1 43 43 ILE HG12 H 1 1.515 0.027 . 2 . . . . . . . . 5711 1 368 . 1 1 43 43 ILE HG13 H 1 1.196 0.027 . 2 . . . . . . . . 5711 1 369 . 1 1 43 43 ILE H H 1 7.962 0.006 . 1 . . . . . . . . 5711 1 370 . 1 1 43 43 ILE N N 15 122.50 0.0625 . 1 . . . . . . . . 5711 1 371 . 1 1 43 43 ILE HD11 H 1 0.831 0.027 . 1 . . . . . . . . 5711 1 372 . 1 1 43 43 ILE HD12 H 1 0.831 0.027 . 1 . . . . . . . . 5711 1 373 . 1 1 43 43 ILE HD13 H 1 0.831 0.027 . 1 . . . . . . . . 5711 1 374 . 1 1 43 43 ILE HG21 H 1 0.813 0.027 . 1 . . . . . . . . 5711 1 375 . 1 1 43 43 ILE HG22 H 1 0.813 0.027 . 1 . . . . . . . . 5711 1 376 . 1 1 43 43 ILE HG23 H 1 0.813 0.027 . 1 . . . . . . . . 5711 1 377 . 1 1 44 44 MET CA C 13 51.9 0.15 . 1 . . . . . . . . 5711 1 378 . 1 1 44 44 MET CB C 13 29.4 0.3 . 1 . . . . . . . . 5711 1 379 . 1 1 44 44 MET CG C 13 30.1 0.3 . 1 . . . . . . . . 5711 1 380 . 1 1 44 44 MET HA H 1 4.385 0.027 . 1 . . . . . . . . 5711 1 381 . 1 1 44 44 MET HB2 H 1 2.188 0.027 . 2 . . . . . . . . 5711 1 382 . 1 1 44 44 MET HB3 H 1 1.732 0.027 . 2 . . . . . . . . 5711 1 383 . 1 1 44 44 MET HG2 H 1 2.679 0.027 . 2 . . . . . . . . 5711 1 384 . 1 1 44 44 MET HG3 H 1 2.464 0.027 . 2 . . . . . . . . 5711 1 385 . 1 1 44 44 MET H H 1 8.588 0.006 . 1 . . . . . . . . 5711 1 386 . 1 1 44 44 MET N N 15 124.62 0.0625 . 1 . . . . . . . . 5711 1 387 . 1 1 45 45 ASN CA C 13 50.9 0.15 . 1 . . . . . . . . 5711 1 388 . 1 1 45 45 ASN CB C 13 37.6 0.3 . 1 . . . . . . . . 5711 1 389 . 1 1 45 45 ASN HA H 1 4.783 0.027 . 1 . . . . . . . . 5711 1 390 . 1 1 45 45 ASN HB2 H 1 3.223 0.027 . 2 . . . . . . . . 5711 1 391 . 1 1 45 45 ASN HB3 H 1 2.427 0.027 . 2 . . . . . . . . 5711 1 392 . 1 1 45 45 ASN H H 1 8.099 0.006 . 1 . . . . . . . . 5711 1 393 . 1 1 45 45 ASN N N 15 123.05 0.0625 . 1 . . . . . . . . 5711 1 394 . 1 1 46 46 GLU CA C 13 54.7 0.15 . 1 . . . . . . . . 5711 1 395 . 1 1 46 46 GLU CB C 13 27.6 0.3 . 1 . . . . . . . . 5711 1 396 . 1 1 46 46 GLU HA H 1 4.244 0.027 . 1 . . . . . . . . 5711 1 397 . 1 1 46 46 GLU HB2 H 1 2.018 0.027 . 1 . . . . . . . . 5711 1 398 . 1 1 46 46 GLU H H 1 8.985 0.006 . 1 . . . . . . . . 5711 1 399 . 1 1 46 46 GLU N N 15 125.10 0.0625 . 1 . . . . . . . . 5711 1 400 . 1 1 47 47 ILE CA C 13 56.2 0.15 . 1 . . . . . . . . 5711 1 401 . 1 1 47 47 ILE CB C 13 34.3 0.3 . 1 . . . . . . . . 5711 1 402 . 1 1 47 47 ILE CD1 C 13 8.0 0.3 . 1 . . . . . . . . 5711 1 403 . 1 1 47 47 ILE CG2 C 13 14.9 0.3 . 1 . . . . . . . . 5711 1 404 . 1 1 47 47 ILE HA H 1 4.176 0.027 . 1 . . . . . . . . 5711 1 405 . 1 1 47 47 ILE HB H 1 1.691 0.027 . 1 . . . . . . . . 5711 1 406 . 1 1 47 47 ILE HG12 H 1 1.499 0.027 . 2 . . . . . . . . 5711 1 407 . 1 1 47 47 ILE HG13 H 1 1.133 0.027 . 2 . . . . . . . . 5711 1 408 . 1 1 47 47 ILE H H 1 8.456 0.006 . 1 . . . . . . . . 5711 1 409 . 1 1 47 47 ILE N N 15 125.02 0.0625 . 1 . . . . . . . . 5711 1 410 . 1 1 47 47 ILE HD11 H 1 0.57 0.027 . 1 . . . . . . . . 5711 1 411 . 1 1 47 47 ILE HD12 H 1 0.57 0.027 . 1 . . . . . . . . 5711 1 412 . 1 1 47 47 ILE HD13 H 1 0.57 0.027 . 1 . . . . . . . . 5711 1 413 . 1 1 47 47 ILE HG21 H 1 0.589 0.027 . 1 . . . . . . . . 5711 1 414 . 1 1 47 47 ILE HG22 H 1 0.589 0.027 . 1 . . . . . . . . 5711 1 415 . 1 1 47 47 ILE HG23 H 1 0.589 0.027 . 1 . . . . . . . . 5711 1 416 . 1 1 48 48 GLU CA C 13 51.3 0.15 . 1 . . . . . . . . 5711 1 417 . 1 1 48 48 GLU CB C 13 30.5 0.3 . 1 . . . . . . . . 5711 1 418 . 1 1 48 48 GLU CG C 13 33.1 0.3 . 1 . . . . . . . . 5711 1 419 . 1 1 48 48 GLU HA H 1 5.036 0.027 . 1 . . . . . . . . 5711 1 420 . 1 1 48 48 GLU HB2 H 1 1.621 0.027 . 2 . . . . . . . . 5711 1 421 . 1 1 48 48 GLU HB3 H 1 1.547 0.027 . 2 . . . . . . . . 5711 1 422 . 1 1 48 48 GLU HG2 H 1 2.028 0.027 . 2 . . . . . . . . 5711 1 423 . 1 1 48 48 GLU HG3 H 1 1.821 0.027 . 2 . . . . . . . . 5711 1 424 . 1 1 48 48 GLU H H 1 8.432 0.006 . 1 . . . . . . . . 5711 1 425 . 1 1 48 48 GLU N N 15 126.38 0.0625 . 1 . . . . . . . . 5711 1 426 . 1 1 49 49 VAL CA C 13 58.0 0.15 . 1 . . . . . . . . 5711 1 427 . 1 1 49 49 VAL CB C 13 30.8 0.3 . 1 . . . . . . . . 5711 1 428 . 1 1 49 49 VAL CG1 C 13 19.4 0.3 . 1 . . . . . . . . 5711 1 429 . 1 1 49 49 VAL CG2 C 13 19.4 0.3 . 1 . . . . . . . . 5711 1 430 . 1 1 49 49 VAL HA H 1 4.348 0.027 . 1 . . . . . . . . 5711 1 431 . 1 1 49 49 VAL HB H 1 1.699 0.027 . 1 . . . . . . . . 5711 1 432 . 1 1 49 49 VAL H H 1 7.847 0.006 . 1 . . . . . . . . 5711 1 433 . 1 1 49 49 VAL N N 15 115.21 0.0625 . 1 . . . . . . . . 5711 1 434 . 1 1 49 49 VAL HG11 H 1 0.729 0.027 . 2 . . . . . . . . 5711 1 435 . 1 1 49 49 VAL HG12 H 1 0.729 0.027 . 2 . . . . . . . . 5711 1 436 . 1 1 49 49 VAL HG13 H 1 0.729 0.027 . 2 . . . . . . . . 5711 1 437 . 1 1 49 49 VAL HG21 H 1 0.722 0.027 . 2 . . . . . . . . 5711 1 438 . 1 1 49 49 VAL HG22 H 1 0.722 0.027 . 2 . . . . . . . . 5711 1 439 . 1 1 49 49 VAL HG23 H 1 0.722 0.027 . 2 . . . . . . . . 5711 1 440 . 1 1 50 50 GLU CA C 13 54.7 0.15 . 1 . . . . . . . . 5711 1 441 . 1 1 50 50 GLU CB C 13 28.7 0.3 . 1 . . . . . . . . 5711 1 442 . 1 1 50 50 GLU CG C 13 34.7 0.3 . 1 . . . . . . . . 5711 1 443 . 1 1 50 50 GLU HA H 1 4.215 0.027 . 1 . . . . . . . . 5711 1 444 . 1 1 50 50 GLU H H 1 8.469 0.006 . 1 . . . . . . . . 5711 1 445 . 1 1 50 50 GLU N N 15 122.94 0.0625 . 1 . . . . . . . . 5711 1 446 . 1 1 50 50 GLU HB2 H 1 1.808 0.027 . 1 . . . . . . . . 5711 1 447 . 1 1 50 50 GLU HG2 H 1 2.202 0.027 . 1 . . . . . . . . 5711 1 448 . 1 1 51 51 TYR CA C 13 51.0 0.15 . 1 . . . . . . . . 5711 1 449 . 1 1 51 51 TYR CB C 13 34.4 0.3 . 1 . . . . . . . . 5711 1 450 . 1 1 51 51 TYR HA H 1 4.783 0.027 . 1 . . . . . . . . 5711 1 451 . 1 1 51 51 TYR HB2 H 1 3.197 0.027 . 2 . . . . . . . . 5711 1 452 . 1 1 51 51 TYR HB3 H 1 3.021 0.027 . 2 . . . . . . . . 5711 1 453 . 1 1 51 51 TYR H H 1 6.819 0.006 . 1 . . . . . . . . 5711 1 454 . 1 1 51 51 TYR N N 15 114.35 0.0625 . 1 . . . . . . . . 5711 1 455 . 1 1 51 51 TYR HD1 H 1 6.562 0.027 . 3 . . . . . . . . 5711 1 456 . 1 1 51 51 TYR HE1 H 1 6.589 0.027 . 3 . . . . . . . . 5711 1 457 . 1 1 52 52 PRO CA C 13 60.2 0.15 . 1 . . . . . . . . 5711 1 458 . 1 1 52 52 PRO CB C 13 29.8 0.3 . 1 . . . . . . . . 5711 1 459 . 1 1 52 52 PRO CD C 13 48.3 0.3 . 1 . . . . . . . . 5711 1 460 . 1 1 52 52 PRO CG C 13 25.3 0.3 . 1 . . . . . . . . 5711 1 461 . 1 1 52 52 PRO HA H 1 4.658 0.027 . 1 . . . . . . . . 5711 1 462 . 1 1 52 52 PRO HB2 H 1 2.415 0.027 . 2 . . . . . . . . 5711 1 463 . 1 1 52 52 PRO HB3 H 1 2.013 0.027 . 2 . . . . . . . . 5711 1 464 . 1 1 52 52 PRO HD2 H 1 3.925 0.027 . 2 . . . . . . . . 5711 1 465 . 1 1 52 52 PRO HD3 H 1 3.701 0.027 . 2 . . . . . . . . 5711 1 466 . 1 1 52 52 PRO HG2 H 1 2.267 0.027 . 2 . . . . . . . . 5711 1 467 . 1 1 52 52 PRO HG3 H 1 2.091 0.027 . 2 . . . . . . . . 5711 1 468 . 1 1 53 53 CYS CA C 13 54.0 0.15 . 1 . . . . . . . . 5711 1 469 . 1 1 53 53 CYS CB C 13 28.8 0.3 . 1 . . . . . . . . 5711 1 470 . 1 1 53 53 CYS HA H 1 5.189 0.027 . 1 . . . . . . . . 5711 1 471 . 1 1 53 53 CYS HB2 H 1 3.399 0.027 . 2 . . . . . . . . 5711 1 472 . 1 1 53 53 CYS HB3 H 1 2.413 0.027 . 2 . . . . . . . . 5711 1 473 . 1 1 53 53 CYS H H 1 8.152 0.006 . 1 . . . . . . . . 5711 1 474 . 1 1 53 53 CYS N N 15 115.96 0.0625 . 1 . . . . . . . . 5711 1 475 . 1 1 54 54 LYS CA C 13 51.5 0.15 . 1 . . . . . . . . 5711 1 476 . 1 1 54 54 LYS CB C 13 33.3 0.3 . 1 . . . . . . . . 5711 1 477 . 1 1 54 54 LYS CE C 13 39.4 0.3 . 1 . . . . . . . . 5711 1 478 . 1 1 54 54 LYS CG C 13 22.6 0.3 . 1 . . . . . . . . 5711 1 479 . 1 1 54 54 LYS HA H 1 5.381 0.027 . 1 . . . . . . . . 5711 1 480 . 1 1 54 54 LYS H H 1 8.974 0.006 . 1 . . . . . . . . 5711 1 481 . 1 1 54 54 LYS N N 15 118.88 0.0625 . 1 . . . . . . . . 5711 1 482 . 1 1 54 54 LYS HB3 H 1 1.608 0.027 . 1 . . . . . . . . 5711 1 483 . 1 1 54 54 LYS HD2 H 1 1.65 0.027 . 1 . . . . . . . . 5711 1 484 . 1 1 54 54 LYS HE2 H 1 2.838 0.027 . 1 . . . . . . . . 5711 1 485 . 1 1 54 54 LYS HG2 H 1 1.238 0.027 . 1 . . . . . . . . 5711 1 486 . 1 1 55 55 VAL CA C 13 61.8 0.15 . 1 . . . . . . . . 5711 1 487 . 1 1 55 55 VAL CB C 13 29.7 0.3 . 1 . . . . . . . . 5711 1 488 . 1 1 55 55 VAL CG1 C 13 20.1 0.3 . 2 . . . . . . . . 5711 1 489 . 1 1 55 55 VAL CG2 C 13 18.9 0.3 . 2 . . . . . . . . 5711 1 490 . 1 1 55 55 VAL HA H 1 3.738 0.027 . 1 . . . . . . . . 5711 1 491 . 1 1 55 55 VAL HB H 1 2.258 0.027 . 1 . . . . . . . . 5711 1 492 . 1 1 55 55 VAL H H 1 8.984 0.006 . 1 . . . . . . . . 5711 1 493 . 1 1 55 55 VAL N N 15 123.84 0.0625 . 1 . . . . . . . . 5711 1 494 . 1 1 55 55 VAL HG11 H 1 0.881 0.027 . 2 . . . . . . . . 5711 1 495 . 1 1 55 55 VAL HG12 H 1 0.881 0.027 . 2 . . . . . . . . 5711 1 496 . 1 1 55 55 VAL HG13 H 1 0.881 0.027 . 2 . . . . . . . . 5711 1 497 . 1 1 55 55 VAL HG21 H 1 0.579 0.027 . 2 . . . . . . . . 5711 1 498 . 1 1 55 55 VAL HG22 H 1 0.579 0.027 . 2 . . . . . . . . 5711 1 499 . 1 1 55 55 VAL HG23 H 1 0.579 0.027 . 2 . . . . . . . . 5711 1 500 . 1 1 56 56 VAL CA C 13 62.1 0.15 . 1 . . . . . . . . 5711 1 501 . 1 1 56 56 VAL CB C 13 30.3 0.3 . 1 . . . . . . . . 5711 1 502 . 1 1 56 56 VAL CG1 C 13 18.8 0.3 . 1 . . . . . . . . 5711 1 503 . 1 1 56 56 VAL CG2 C 13 19.0 0.3 . 1 . . . . . . . . 5711 1 504 . 1 1 56 56 VAL HA H 1 3.99 0.027 . 1 . . . . . . . . 5711 1 505 . 1 1 56 56 VAL HB H 1 1.641 0.027 . 1 . . . . . . . . 5711 1 506 . 1 1 56 56 VAL H H 1 9.286 0.006 . 1 . . . . . . . . 5711 1 507 . 1 1 56 56 VAL N N 15 132.22 0.0625 . 1 . . . . . . . . 5711 1 508 . 1 1 56 56 VAL HG11 H 1 0.872 0.027 . 2 . . . . . . . . 5711 1 509 . 1 1 56 56 VAL HG12 H 1 0.872 0.027 . 2 . . . . . . . . 5711 1 510 . 1 1 56 56 VAL HG13 H 1 0.872 0.027 . 2 . . . . . . . . 5711 1 511 . 1 1 56 56 VAL HG21 H 1 0.881 0.027 . 2 . . . . . . . . 5711 1 512 . 1 1 56 56 VAL HG22 H 1 0.881 0.027 . 2 . . . . . . . . 5711 1 513 . 1 1 56 56 VAL HG23 H 1 0.881 0.027 . 2 . . . . . . . . 5711 1 514 . 1 1 57 57 SER CA C 13 55.2 0.15 . 1 . . . . . . . . 5711 1 515 . 1 1 57 57 SER CB C 13 61.7 0.3 . 1 . . . . . . . . 5711 1 516 . 1 1 57 57 SER HA H 1 4.459 0.027 . 1 . . . . . . . . 5711 1 517 . 1 1 57 57 SER H H 1 7.597 0.006 . 1 . . . . . . . . 5711 1 518 . 1 1 57 57 SER N N 15 108.96 0.0625 . 1 . . . . . . . . 5711 1 519 . 1 1 57 57 SER HB2 H 1 3.718 0.027 . 1 . . . . . . . . 5711 1 520 . 1 1 58 58 VAL CA C 13 60.9 0.15 . 1 . . . . . . . . 5711 1 521 . 1 1 58 58 VAL CB C 13 29.2 0.3 . 1 . . . . . . . . 5711 1 522 . 1 1 58 58 VAL CG1 C 13 18.5 0.3 . 2 . . . . . . . . 5711 1 523 . 1 1 58 58 VAL CG2 C 13 17.8 0.3 . 2 . . . . . . . . 5711 1 524 . 1 1 58 58 VAL HA H 1 4.151 0.027 . 1 . . . . . . . . 5711 1 525 . 1 1 58 58 VAL HB H 1 2.043 0.027 . 1 . . . . . . . . 5711 1 526 . 1 1 58 58 VAL H H 1 8.966 0.006 . 1 . . . . . . . . 5711 1 527 . 1 1 58 58 VAL N N 15 125.78 0.0625 . 1 . . . . . . . . 5711 1 528 . 1 1 58 58 VAL HG11 H 1 0.953 0.027 . 2 . . . . . . . . 5711 1 529 . 1 1 58 58 VAL HG12 H 1 0.953 0.027 . 2 . . . . . . . . 5711 1 530 . 1 1 58 58 VAL HG13 H 1 0.953 0.027 . 2 . . . . . . . . 5711 1 531 . 1 1 58 58 VAL HG21 H 1 0.784 0.027 . 2 . . . . . . . . 5711 1 532 . 1 1 58 58 VAL HG22 H 1 0.784 0.027 . 2 . . . . . . . . 5711 1 533 . 1 1 58 58 VAL HG23 H 1 0.784 0.027 . 2 . . . . . . . . 5711 1 534 . 1 1 59 59 GLU CA C 13 55.2 0.15 . 1 . . . . . . . . 5711 1 535 . 1 1 59 59 GLU CB C 13 29.1 0.3 . 1 . . . . . . . . 5711 1 536 . 1 1 59 59 GLU HA H 1 4.14 0.027 . 1 . . . . . . . . 5711 1 537 . 1 1 59 59 GLU H H 1 8.259 0.006 . 1 . . . . . . . . 5711 1 538 . 1 1 59 59 GLU N N 15 125.50 0.0625 . 1 . . . . . . . . 5711 1 539 . 1 1 59 59 GLU HB2 H 1 1.813 0.027 . 1 . . . . . . . . 5711 1 540 . 1 1 59 59 GLU HG2 H 1 2.063 0.027 . 1 . . . . . . . . 5711 1 541 . 1 1 60 60 VAL CA C 13 58.8 0.15 . 1 . . . . . . . . 5711 1 542 . 1 1 60 60 VAL CB C 13 32.1 0.3 . 1 . . . . . . . . 5711 1 543 . 1 1 60 60 VAL CG1 C 13 19.8 0.3 . 2 . . . . . . . . 5711 1 544 . 1 1 60 60 VAL CG2 C 13 20.0 0.3 . 2 . . . . . . . . 5711 1 545 . 1 1 60 60 VAL HA H 1 4.22 0.027 . 1 . . . . . . . . 5711 1 546 . 1 1 60 60 VAL HB H 1 1.666 0.027 . 1 . . . . . . . . 5711 1 547 . 1 1 60 60 VAL H H 1 6.995 0.006 . 1 . . . . . . . . 5711 1 548 . 1 1 60 60 VAL N N 15 118.24 0.0625 . 1 . . . . . . . . 5711 1 549 . 1 1 60 60 VAL HG11 H 1 1.109 0.027 . 2 . . . . . . . . 5711 1 550 . 1 1 60 60 VAL HG12 H 1 1.109 0.027 . 2 . . . . . . . . 5711 1 551 . 1 1 60 60 VAL HG13 H 1 1.109 0.027 . 2 . . . . . . . . 5711 1 552 . 1 1 60 60 VAL HG21 H 1 0.828 0.027 . 2 . . . . . . . . 5711 1 553 . 1 1 60 60 VAL HG22 H 1 0.828 0.027 . 2 . . . . . . . . 5711 1 554 . 1 1 60 60 VAL HG23 H 1 0.828 0.027 . 2 . . . . . . . . 5711 1 555 . 1 1 61 61 GLY CA C 13 42.6 0.15 . 1 . . . . . . . . 5711 1 556 . 1 1 61 61 GLY HA2 H 1 4.156 0.027 . 2 . . . . . . . . 5711 1 557 . 1 1 61 61 GLY HA3 H 1 3.702 0.027 . 2 . . . . . . . . 5711 1 558 . 1 1 61 61 GLY H H 1 8.514 0.006 . 1 . . . . . . . . 5711 1 559 . 1 1 61 61 GLY N N 15 113.30 0.0625 . 1 . . . . . . . . 5711 1 560 . 1 1 62 62 ASP CA C 13 53.3 0.15 . 1 . . . . . . . . 5711 1 561 . 1 1 62 62 ASP CB C 13 40.1 0.3 . 1 . . . . . . . . 5711 1 562 . 1 1 62 62 ASP HA H 1 3.653 0.027 . 1 . . . . . . . . 5711 1 563 . 1 1 62 62 ASP HB2 H 1 2.11 0.027 . 2 . . . . . . . . 5711 1 564 . 1 1 62 62 ASP HB3 H 1 1.556 0.027 . 2 . . . . . . . . 5711 1 565 . 1 1 62 62 ASP H H 1 7.653 0.006 . 1 . . . . . . . . 5711 1 566 . 1 1 62 62 ASP N N 15 117.04 0.0625 . 1 . . . . . . . . 5711 1 567 . 1 1 63 63 ALA CA C 13 50.3 0.15 . 1 . . . . . . . . 5711 1 568 . 1 1 63 63 ALA CB C 13 14.4 0.3 . 1 . . . . . . . . 5711 1 569 . 1 1 63 63 ALA HA H 1 2.96 0.027 . 1 . . . . . . . . 5711 1 570 . 1 1 63 63 ALA H H 1 8.924 0.006 . 1 . . . . . . . . 5711 1 571 . 1 1 63 63 ALA N N 15 127.21 0.0625 . 1 . . . . . . . . 5711 1 572 . 1 1 63 63 ALA HB1 H 1 1.382 0.027 . 1 . . . . . . . . 5711 1 573 . 1 1 63 63 ALA HB2 H 1 1.382 0.027 . 1 . . . . . . . . 5711 1 574 . 1 1 63 63 ALA HB3 H 1 1.382 0.027 . 1 . . . . . . . . 5711 1 575 . 1 1 64 64 GLN CA C 13 50.3 0.15 . 1 . . . . . . . . 5711 1 576 . 1 1 64 64 GLN CB C 13 27.7 0.3 . 1 . . . . . . . . 5711 1 577 . 1 1 64 64 GLN CG C 13 31.2 0.3 . 1 . . . . . . . . 5711 1 578 . 1 1 64 64 GLN HA H 1 4.739 0.027 . 1 . . . . . . . . 5711 1 579 . 1 1 64 64 GLN HB2 H 1 2.155 0.027 . 2 . . . . . . . . 5711 1 580 . 1 1 64 64 GLN HB3 H 1 1.96 0.027 . 2 . . . . . . . . 5711 1 581 . 1 1 64 64 GLN H H 1 7.166 0.006 . 1 . . . . . . . . 5711 1 582 . 1 1 64 64 GLN N N 15 117.39 0.0625 . 1 . . . . . . . . 5711 1 583 . 1 1 64 64 GLN HG2 H 1 2.146 0.027 . 1 . . . . . . . . 5711 1 584 . 1 1 65 65 PRO CA C 13 60.3 0.15 . 1 . . . . . . . . 5711 1 585 . 1 1 65 65 PRO CB C 13 30.0 0.3 . 1 . . . . . . . . 5711 1 586 . 1 1 66 66 VAL CA C 13 57.0 0.15 . 1 . . . . . . . . 5711 1 587 . 1 1 66 66 VAL CB C 13 34.5 0.3 . 1 . . . . . . . . 5711 1 588 . 1 1 66 66 VAL CG1 C 13 22.5 0.3 . 2 . . . . . . . . 5711 1 589 . 1 1 66 66 VAL CG2 C 13 16.0 0.3 . 2 . . . . . . . . 5711 1 590 . 1 1 66 66 VAL HA H 1 4.687 0.027 . 1 . . . . . . . . 5711 1 591 . 1 1 66 66 VAL HB H 1 2.058 0.027 . 1 . . . . . . . . 5711 1 592 . 1 1 66 66 VAL H H 1 8.982 0.006 . 1 . . . . . . . . 5711 1 593 . 1 1 66 66 VAL N N 15 113.45 0.0625 . 1 . . . . . . . . 5711 1 594 . 1 1 66 66 VAL HG11 H 1 0.924 0.027 . 2 . . . . . . . . 5711 1 595 . 1 1 66 66 VAL HG12 H 1 0.924 0.027 . 2 . . . . . . . . 5711 1 596 . 1 1 66 66 VAL HG13 H 1 0.924 0.027 . 2 . . . . . . . . 5711 1 597 . 1 1 66 66 VAL HG21 H 1 0.729 0.027 . 2 . . . . . . . . 5711 1 598 . 1 1 66 66 VAL HG22 H 1 0.729 0.027 . 2 . . . . . . . . 5711 1 599 . 1 1 66 66 VAL HG23 H 1 0.729 0.027 . 2 . . . . . . . . 5711 1 600 . 1 1 67 67 GLU CA C 13 51.7 0.15 . 1 . . . . . . . . 5711 1 601 . 1 1 67 67 GLU CB C 13 30.0 0.3 . 1 . . . . . . . . 5711 1 602 . 1 1 67 67 GLU CG C 13 33.9 0.3 . 1 . . . . . . . . 5711 1 603 . 1 1 67 67 GLU HA H 1 4.637 0.027 . 1 . . . . . . . . 5711 1 604 . 1 1 67 67 GLU HB2 H 1 2.155 0.027 . 2 . . . . . . . . 5711 1 605 . 1 1 67 67 GLU HB3 H 1 1.702 0.027 . 2 . . . . . . . . 5711 1 606 . 1 1 67 67 GLU H H 1 8.445 0.006 . 1 . . . . . . . . 5711 1 607 . 1 1 67 67 GLU N N 15 120.53 0.0625 . 1 . . . . . . . . 5711 1 608 . 1 1 67 67 GLU HG2 H 1 2.152 0.027 . 1 . . . . . . . . 5711 1 609 . 1 1 68 68 TYR CA C 13 57.6 0.15 . 1 . . . . . . . . 5711 1 610 . 1 1 68 68 TYR CB C 13 35.2 0.3 . 1 . . . . . . . . 5711 1 611 . 1 1 68 68 TYR HA H 1 3.782 0.027 . 1 . . . . . . . . 5711 1 612 . 1 1 68 68 TYR HB2 H 1 2.865 0.027 . 2 . . . . . . . . 5711 1 613 . 1 1 68 68 TYR HB3 H 1 2.754 0.027 . 2 . . . . . . . . 5711 1 614 . 1 1 68 68 TYR H H 1 7.979 0.006 . 1 . . . . . . . . 5711 1 615 . 1 1 68 68 TYR N N 15 120.26 0.0625 . 1 . . . . . . . . 5711 1 616 . 1 1 69 69 GLY CA C 13 42.8 0.15 . 1 . . . . . . . . 5711 1 617 . 1 1 69 69 GLY HA2 H 1 3.986 0.027 . 2 . . . . . . . . 5711 1 618 . 1 1 69 69 GLY HA3 H 1 3.143 0.027 . 2 . . . . . . . . 5711 1 619 . 1 1 69 69 GLY H H 1 8.715 0.006 . 1 . . . . . . . . 5711 1 620 . 1 1 69 69 GLY N N 15 117.47 0.0625 . 1 . . . . . . . . 5711 1 621 . 1 1 70 70 THR CA C 13 62.5 0.15 . 1 . . . . . . . . 5711 1 622 . 1 1 70 70 THR CB C 13 67.9 0.3 . 1 . . . . . . . . 5711 1 623 . 1 1 70 70 THR HA H 1 3.801 0.027 . 1 . . . . . . . . 5711 1 624 . 1 1 70 70 THR HB H 1 3.664 0.027 . 1 . . . . . . . . 5711 1 625 . 1 1 70 70 THR H H 1 7.592 0.006 . 1 . . . . . . . . 5711 1 626 . 1 1 70 70 THR N N 15 118.29 0.0625 . 1 . . . . . . . . 5711 1 627 . 1 1 70 70 THR HG21 H 1 1.121 0.027 . 1 . . . . . . . . 5711 1 628 . 1 1 70 70 THR HG22 H 1 1.121 0.027 . 1 . . . . . . . . 5711 1 629 . 1 1 70 70 THR HG23 H 1 1.121 0.027 . 1 . . . . . . . . 5711 1 630 . 1 1 71 71 LYS CA C 13 54.9 0.15 . 1 . . . . . . . . 5711 1 631 . 1 1 71 71 LYS CB C 13 29.2 0.3 . 1 . . . . . . . . 5711 1 632 . 1 1 71 71 LYS CG C 13 22.8 0.3 . 1 . . . . . . . . 5711 1 633 . 1 1 71 71 LYS HA H 1 3.94 0.027 . 1 . . . . . . . . 5711 1 634 . 1 1 71 71 LYS HB2 H 1 1.684 0.027 . 2 . . . . . . . . 5711 1 635 . 1 1 71 71 LYS HB3 H 1 1.515 0.027 . 2 . . . . . . . . 5711 1 636 . 1 1 71 71 LYS H H 1 8.663 0.006 . 1 . . . . . . . . 5711 1 637 . 1 1 71 71 LYS N N 15 127.22 0.0625 . 1 . . . . . . . . 5711 1 638 . 1 1 71 71 LYS HD2 H 1 1.095 0.027 . 1 . . . . . . . . 5711 1 639 . 1 1 71 71 LYS HE2 H 1 2.91 0.027 . 1 . . . . . . . . 5711 1 640 . 1 1 71 71 LYS HG2 H 1 1.429 0.027 . 1 . . . . . . . . 5711 1 641 . 1 1 72 72 LEU CA C 13 54.2 0.15 . 1 . . . . . . . . 5711 1 642 . 1 1 72 72 LEU CB C 13 40.6 0.3 . 1 . . . . . . . . 5711 1 643 . 1 1 72 72 LEU CD1 C 13 19.7 0.3 . 2 . . . . . . . . 5711 1 644 . 1 1 72 72 LEU CG C 13 22.9 0.3 . 1 . . . . . . . . 5711 1 645 . 1 1 72 72 LEU HA H 1 3.924 0.027 . 1 . . . . . . . . 5711 1 646 . 1 1 72 72 LEU HG H 1 0.331 0.027 . 1 . . . . . . . . 5711 1 647 . 1 1 72 72 LEU H H 1 8.757 0.006 . 1 . . . . . . . . 5711 1 648 . 1 1 72 72 LEU N N 15 124.17 0.0625 . 1 . . . . . . . . 5711 1 649 . 1 1 72 72 LEU HB2 H 1 1.437 0.027 . 1 . . . . . . . . 5711 1 650 . 1 1 72 72 LEU HD11 H 1 -0.138 0.027 . 1 . . . . . . . . 5711 1 651 . 1 1 72 72 LEU HD12 H 1 -0.138 0.027 . 1 . . . . . . . . 5711 1 652 . 1 1 72 72 LEU HD13 H 1 -0.138 0.027 . 1 . . . . . . . . 5711 1 653 . 1 1 73 73 ILE CA C 13 56.6 0.15 . 1 . . . . . . . . 5711 1 654 . 1 1 73 73 ILE CB C 13 41.0 0.3 . 1 . . . . . . . . 5711 1 655 . 1 1 73 73 ILE CD1 C 13 11.1 0.3 . 1 . . . . . . . . 5711 1 656 . 1 1 73 73 ILE CG1 C 13 25.2 0.3 . 1 . . . . . . . . 5711 1 657 . 1 1 73 73 ILE CG2 C 13 16.7 0.3 . 1 . . . . . . . . 5711 1 658 . 1 1 73 73 ILE HA H 1 4.648 0.027 . 1 . . . . . . . . 5711 1 659 . 1 1 73 73 ILE HB H 1 1.617 0.027 . 1 . . . . . . . . 5711 1 660 . 1 1 73 73 ILE HG12 H 1 1.304 0.027 . 2 . . . . . . . . 5711 1 661 . 1 1 73 73 ILE HG13 H 1 1.074 0.027 . 2 . . . . . . . . 5711 1 662 . 1 1 73 73 ILE H H 1 6.88 0.006 . 1 . . . . . . . . 5711 1 663 . 1 1 73 73 ILE N N 15 111.93 0.0625 . 1 . . . . . . . . 5711 1 664 . 1 1 73 73 ILE HD11 H 1 0.742 0.027 . 1 . . . . . . . . 5711 1 665 . 1 1 73 73 ILE HD12 H 1 0.742 0.027 . 1 . . . . . . . . 5711 1 666 . 1 1 73 73 ILE HD13 H 1 0.742 0.027 . 1 . . . . . . . . 5711 1 667 . 1 1 73 73 ILE HG21 H 1 0.863 0.027 . 1 . . . . . . . . 5711 1 668 . 1 1 73 73 ILE HG22 H 1 0.863 0.027 . 1 . . . . . . . . 5711 1 669 . 1 1 73 73 ILE HG23 H 1 0.863 0.027 . 1 . . . . . . . . 5711 1 670 . 1 1 74 74 LYS CA C 13 53.5 0.15 . 1 . . . . . . . . 5711 1 671 . 1 1 74 74 LYS CB C 13 31.1 0.3 . 1 . . . . . . . . 5711 1 672 . 1 1 74 74 LYS CE C 13 39.3 0.3 . 1 . . . . . . . . 5711 1 673 . 1 1 74 74 LYS HA H 1 4.972 0.027 . 1 . . . . . . . . 5711 1 674 . 1 1 74 74 LYS HB2 H 1 1.828 0.027 . 2 . . . . . . . . 5711 1 675 . 1 1 74 74 LYS HB3 H 1 1.674 0.027 . 2 . . . . . . . . 5711 1 676 . 1 1 74 74 LYS H H 1 9.157 0.006 . 1 . . . . . . . . 5711 1 677 . 1 1 74 74 LYS N N 15 127.50 0.0625 . 1 . . . . . . . . 5711 1 678 . 1 1 74 74 LYS HD2 H 1 1.482 0.027 . 1 . . . . . . . . 5711 1 679 . 1 1 74 74 LYS HE2 H 1 2.856 0.027 . 1 . . . . . . . . 5711 1 680 . 1 1 75 75 VAL CA C 13 56.4 0.15 . 1 . . . . . . . . 5711 1 681 . 1 1 75 75 VAL CB C 13 34.1 0.3 . 1 . . . . . . . . 5711 1 682 . 1 1 75 75 VAL CG1 C 13 20.3 0.3 . 2 . . . . . . . . 5711 1 683 . 1 1 75 75 VAL CG2 C 13 15.2 0.3 . 2 . . . . . . . . 5711 1 684 . 1 1 75 75 VAL HA H 1 5.402 0.027 . 1 . . . . . . . . 5711 1 685 . 1 1 75 75 VAL HB H 1 1.874 0.027 . 1 . . . . . . . . 5711 1 686 . 1 1 75 75 VAL H H 1 8.542 0.006 . 1 . . . . . . . . 5711 1 687 . 1 1 75 75 VAL N N 15 117.69 0.0625 . 1 . . . . . . . . 5711 1 688 . 1 1 75 75 VAL HG11 H 1 0.751 0.027 . 2 . . . . . . . . 5711 1 689 . 1 1 75 75 VAL HG12 H 1 0.751 0.027 . 2 . . . . . . . . 5711 1 690 . 1 1 75 75 VAL HG13 H 1 0.751 0.027 . 2 . . . . . . . . 5711 1 691 . 1 1 75 75 VAL HG21 H 1 0.649 0.027 . 2 . . . . . . . . 5711 1 692 . 1 1 75 75 VAL HG22 H 1 0.649 0.027 . 2 . . . . . . . . 5711 1 693 . 1 1 75 75 VAL HG23 H 1 0.649 0.027 . 2 . . . . . . . . 5711 1 694 . 1 1 76 76 GLU CA C 13 51.8 0.15 . 1 . . . . . . . . 5711 1 695 . 1 1 76 76 GLU CB C 13 30.2 0.3 . 1 . . . . . . . . 5711 1 696 . 1 1 76 76 GLU CG C 13 33.5 0.3 . 1 . . . . . . . . 5711 1 697 . 1 1 76 76 GLU HA H 1 4.748 0.027 . 1 . . . . . . . . 5711 1 698 . 1 1 76 76 GLU H H 1 8.595 0.006 . 1 . . . . . . . . 5711 1 699 . 1 1 76 76 GLU N N 15 121.34 0.0625 . 1 . . . . . . . . 5711 1 700 . 1 1 76 76 GLU HB2 H 1 1.822 0.027 . 1 . . . . . . . . 5711 1 701 . 1 1 76 76 GLU HG2 H 1 2.141 0.027 . 1 . . . . . . . . 5711 1 702 . 1 1 77 77 LYS CA C 13 56.1 0.15 . 1 . . . . . . . . 5711 1 703 . 1 1 77 77 LYS CB C 13 30.5 0.3 . 1 . . . . . . . . 5711 1 704 . 1 1 77 77 LYS HA H 1 4.042 0.027 . 1 . . . . . . . . 5711 1 705 . 1 1 77 77 LYS H H 1 8.813 0.006 . 1 . . . . . . . . 5711 1 706 . 1 1 77 77 LYS N N 15 126.34 0.0625 . 1 . . . . . . . . 5711 1 707 . 1 1 78 78 LEU CA C 13 53.9 0.15 . 1 . . . . . . . . 5711 1 708 . 1 1 78 78 LEU CB C 13 41.2 0.3 . 1 . . . . . . . . 5711 1 709 . 1 1 78 78 LEU CD1 C 13 23.9 0.3 . 2 . . . . . . . . 5711 1 710 . 1 1 78 78 LEU CG C 13 25.3 0.3 . 1 . . . . . . . . 5711 1 711 . 1 1 78 78 LEU HA H 1 4.205 0.027 . 1 . . . . . . . . 5711 1 712 . 1 1 78 78 LEU HB2 H 1 1.566 0.027 . 2 . . . . . . . . 5711 1 713 . 1 1 78 78 LEU HB3 H 1 1.324 0.027 . 2 . . . . . . . . 5711 1 714 . 1 1 78 78 LEU HG H 1 1.481 0.027 . 1 . . . . . . . . 5711 1 715 . 1 1 78 78 LEU H H 1 7.467 0.006 . 1 . . . . . . . . 5711 1 716 . 1 1 78 78 LEU N N 15 129.73 0.0625 . 1 . . . . . . . . 5711 1 717 . 1 1 78 78 LEU HD11 H 1 0.835 0.027 . 1 . . . . . . . . 5711 1 718 . 1 1 78 78 LEU HD12 H 1 0.835 0.027 . 1 . . . . . . . . 5711 1 719 . 1 1 78 78 LEU HD13 H 1 0.835 0.027 . 1 . . . . . . . . 5711 1 stop_ save_