data_18662 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18662 _Entry.Title ; Solution NMR structure of SH3 domain of growth arrest-specific protein 7 (GAS7)(fragment 1-60)from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8574A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-15 _Entry.Accession_date 2012-08-15 _Entry.Last_release_date 2012-10-09 _Entry.Original_release_date 2012-10-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Yunhuang Yang . . . 18662 2 Theresa Ramelot . A. . 18662 3 Lee Dan . . . 18662 4 Eitan Kohan . . . 18662 5 Haleema Janjua . . . 18662 6 Rong Xiao . . . 18662 7 Thomas Acton . . . 18662 8 John Everett . K. . 18662 9 Gaetano Montelione . T. . 18662 10 Michael Kennedy . A. . 18662 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'PSI, Protein Structure Initiative' 'Northeast Structural Genomics Consortium' . 18662 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG)' . 18662 'Protein NMR' . 18662 'Protein Structure Initiative' . 18662 PSI-Biology . 18662 'Structural Genomics' . 18662 'Target HR8574A' . 18662 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18662 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 18662 '15N chemical shifts' 64 18662 '1H chemical shifts' 413 18662 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 . . 2012-10-09 2012-08-15 original author . 18662 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LX7 'BMRB Entry Tracking System' 18662 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18662 _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 NMR structure of SH3 domain of growth arrest-specific protein 7 (GAS7) (fragment 1-60)from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8574A' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _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 Yunhuang Yang . . . 18662 1 2 Theresa Ramelot . A. . 18662 1 3 Lee Dan . . . 18662 1 4 Eitan Kohan . . . 18662 1 5 Haleema Janjua . . . 18662 1 6 Rong Xiao . . . 18662 1 7 Thomas Acton . . . 18662 1 8 John Everett . K. . 18662 1 9 Gaetano Montelione . T. . 18662 1 10 Michael Kennedy . A. . 18662 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID GAS7 18662 1 NESG 18662 1 'NMR structure' 18662 1 SH3 18662 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18662 _Assembly.ID 1 _Assembly.Name SH3_domain_of_GAS7 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SH3_domain_of_GAS7 1 $SH3_domain_of_GAS7 A . yes native no no . . . 18662 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SH3_domain_of_GAS7 _Entity.Sf_category entity _Entity.Sf_framecode SH3_domain_of_GAS7 _Entity.Entry_ID 18662 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SH3_domain_of_GAS7 _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 ; MSGARCRTLYPFSGERHGQG LRFAAGELITLLQVPDGGWW EGEKEDGLRGWFPASYVQLL ; _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'SH3 domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6718.633 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LX7 . "Solution Nmr Structure Of Sh3 Domain Of Growth Arrest-Specific Protein 7 (Gas7) (Fragment 1-60) From Homo Sapiens, Northeast St" . . . . . 100.00 60 100.00 100.00 1.31e-34 . . . . 18662 1 2 no DBJ BAC21639 . "hypothetical protein [Macaca fascicularis]" . . . . . 100.00 476 100.00 100.00 7.46e-34 . . . . 18662 1 3 no DBJ BAE89369 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 476 100.00 100.00 7.46e-34 . . . . 18662 1 4 no GB AAP92798 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 476 100.00 100.00 6.96e-34 . . . . 18662 1 5 no GB EAW90011 . "growth arrest-specific 7, isoform CRA_a [Homo sapiens]" . . . . . 100.00 476 100.00 100.00 6.96e-34 . . . . 18662 1 6 no GB ELK03871 . "Growth arrest-specific protein 7 [Pteropus alecto]" . . . . . 100.00 102 100.00 100.00 1.87e-34 . . . . 18662 1 7 no GB ELW53078 . "Growth arrest-specific protein 7 [Tupaia chinensis]" . . . . . 100.00 99 100.00 100.00 3.27e-34 . . . . 18662 1 8 no REF NP_958839 . "growth arrest-specific protein 7 isoform c [Homo sapiens]" . . . . . 100.00 476 100.00 100.00 6.96e-34 . . . . 18662 1 9 no REF XP_002747958 . "PREDICTED: growth arrest-specific protein 7 isoform X1 [Callithrix jacchus]" . . . . . 100.00 476 98.33 100.00 1.68e-33 . . . . 18662 1 10 no REF XP_002827074 . "PREDICTED: growth arrest-specific protein 7 [Pongo abelii]" . . . . . 100.00 476 100.00 100.00 7.24e-34 . . . . 18662 1 11 no REF XP_003274725 . "PREDICTED: growth arrest-specific protein 7 isoform X1 [Nomascus leucogenys]" . . . . . 100.00 476 100.00 100.00 6.96e-34 . . . . 18662 1 12 no REF XP_003315707 . "PREDICTED: LOW QUALITY PROTEIN: growth arrest-specific protein 7 [Pan troglodytes]" . . . . . 100.00 476 100.00 100.00 7.03e-34 . . . . 18662 1 13 no SP O60861 . "RecName: Full=Growth arrest-specific protein 7; Short=GAS-7" . . . . . 100.00 476 100.00 100.00 6.96e-34 . . . . 18662 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 1 MET . 18662 1 2 2 SER . 18662 1 3 3 GLY . 18662 1 4 4 ALA . 18662 1 5 5 ARG . 18662 1 6 6 CYS . 18662 1 7 7 ARG . 18662 1 8 8 THR . 18662 1 9 9 LEU . 18662 1 10 10 TYR . 18662 1 11 11 PRO . 18662 1 12 12 PHE . 18662 1 13 13 SER . 18662 1 14 14 GLY . 18662 1 15 15 GLU . 18662 1 16 16 ARG . 18662 1 17 17 HIS . 18662 1 18 18 GLY . 18662 1 19 19 GLN . 18662 1 20 20 GLY . 18662 1 21 21 LEU . 18662 1 22 22 ARG . 18662 1 23 23 PHE . 18662 1 24 24 ALA . 18662 1 25 25 ALA . 18662 1 26 26 GLY . 18662 1 27 27 GLU . 18662 1 28 28 LEU . 18662 1 29 29 ILE . 18662 1 30 30 THR . 18662 1 31 31 LEU . 18662 1 32 32 LEU . 18662 1 33 33 GLN . 18662 1 34 34 VAL . 18662 1 35 35 PRO . 18662 1 36 36 ASP . 18662 1 37 37 GLY . 18662 1 38 38 GLY . 18662 1 39 39 TRP . 18662 1 40 40 TRP . 18662 1 41 41 GLU . 18662 1 42 42 GLY . 18662 1 43 43 GLU . 18662 1 44 44 LYS . 18662 1 45 45 GLU . 18662 1 46 46 ASP . 18662 1 47 47 GLY . 18662 1 48 48 LEU . 18662 1 49 49 ARG . 18662 1 50 50 GLY . 18662 1 51 51 TRP . 18662 1 52 52 PHE . 18662 1 53 53 PRO . 18662 1 54 54 ALA . 18662 1 55 55 SER . 18662 1 56 56 TYR . 18662 1 57 57 VAL . 18662 1 58 58 GLN . 18662 1 59 59 LEU . 18662 1 60 60 LEU . 18662 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 18662 1 . SER 2 2 18662 1 . GLY 3 3 18662 1 . ALA 4 4 18662 1 . ARG 5 5 18662 1 . CYS 6 6 18662 1 . ARG 7 7 18662 1 . THR 8 8 18662 1 . LEU 9 9 18662 1 . TYR 10 10 18662 1 . PRO 11 11 18662 1 . PHE 12 12 18662 1 . SER 13 13 18662 1 . GLY 14 14 18662 1 . GLU 15 15 18662 1 . ARG 16 16 18662 1 . HIS 17 17 18662 1 . GLY 18 18 18662 1 . GLN 19 19 18662 1 . GLY 20 20 18662 1 . LEU 21 21 18662 1 . ARG 22 22 18662 1 . PHE 23 23 18662 1 . ALA 24 24 18662 1 . ALA 25 25 18662 1 . GLY 26 26 18662 1 . GLU 27 27 18662 1 . LEU 28 28 18662 1 . ILE 29 29 18662 1 . THR 30 30 18662 1 . LEU 31 31 18662 1 . LEU 32 32 18662 1 . GLN 33 33 18662 1 . VAL 34 34 18662 1 . PRO 35 35 18662 1 . ASP 36 36 18662 1 . GLY 37 37 18662 1 . GLY 38 38 18662 1 . TRP 39 39 18662 1 . TRP 40 40 18662 1 . GLU 41 41 18662 1 . GLY 42 42 18662 1 . GLU 43 43 18662 1 . LYS 44 44 18662 1 . GLU 45 45 18662 1 . ASP 46 46 18662 1 . GLY 47 47 18662 1 . LEU 48 48 18662 1 . ARG 49 49 18662 1 . GLY 50 50 18662 1 . TRP 51 51 18662 1 . PHE 52 52 18662 1 . PRO 53 53 18662 1 . ALA 54 54 18662 1 . SER 55 55 18662 1 . TYR 56 56 18662 1 . VAL 57 57 18662 1 . GLN 58 58 18662 1 . LEU 59 59 18662 1 . LEU 60 60 18662 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 18662 _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 $SH3_domain_of_GAS7 . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . GAS7 . . . . 18662 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 18662 _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 $SH3_domain_of_GAS7 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pMgK . . . . . . . . . . . . . . . HR8574A-1-60-AV6HT.2 . . . . . . 18662 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Sample.Sf_category sample _Sample.Sf_framecode NC_sample _Sample.Entry_ID 18662 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.262 mM HR8574A.005, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SH3_domain_of_GAS7 '[U-100% 13C; U-100% 15N]' . . 1 $SH3_domain_of_GAS7 . . 0.26 . . mM 0.02 . . . 18662 1 2 NaN3 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 18662 1 3 DTT 'natural abundance' . . . . . . 10 . . mM 0.05 . . . 18662 1 4 CaCL2 'natural abundance' . . . . . . 5 . . mM 0.025 . . . 18662 1 5 NaCL 'natural abundance' . . . . . . 100 . . mM 0.5 . . . 18662 1 6 'Proteinase Inhibitors' 'natural abundance' . . . . . . 1 . . x . . . . 18662 1 7 'MES pH 6.5' 'natural abundance' . . . . . . 20 . . mM 0.01 . . . 18662 1 8 D2O 'natural abundance' . . . . . . 10 . . % 0.005 . . . 18662 1 9 DSS 'natural abundance' . . . . . . 50 . . uM 0.025 . . . 18662 1 10 H2O 'natural abundance' . . . . . . 90 . . % 0.005 . . . 18662 1 stop_ save_ save_NC5_sample _Sample.Sf_category sample _Sample.Sf_framecode NC5_sample _Sample.Entry_ID 18662 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.45 mM HR8574A.006, U-15N/U-5%13C' _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 SH3_domain_of_GAS7 '[U-10% 13C; U-100% 15N]' . . 1 $SH3_domain_of_GAS7 . . 0.45 . . mM 0.02 . . . 18662 2 2 NaN3 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 18662 2 3 DTT 'natural abundance' . . . . . . 10 . . mM 0.05 . . . 18662 2 4 CaCL2 'natural abundance' . . . . . . 5 . . mM 0.025 . . . 18662 2 5 NaCL 'natural abundance' . . . . . . 100 . . mM 0.5 . . . 18662 2 6 'Proteinase Inhibitors' 'natural abundance' . . . . . . 1 . . x . . . . 18662 2 7 'MES pH 6.5' 'natural abundance' . . . . . . 20 . . mM 0.01 . . . 18662 2 8 D2O 'natural abundance' . . . . . . 10 . . % 0.005 . . . 18662 2 9 DSS 'natural abundance' . . . . . . 50 . . uM 0.025 . . . 18662 2 10 H2O 'natural abundance' . . . . . . 90 . . % 0.005 . . . 18662 2 stop_ save_ save_NC_sample_in_D2O _Sample.Sf_category sample _Sample.Sf_framecode NC_sample_in_D2O _Sample.Entry_ID 18662 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.26 mM HR8574A.005, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 SH3_domain_of_GAS7 '[U-100% 13C; U-100% 15N]' . . 1 $SH3_domain_of_GAS7 . . 0.26 . . mM 0.02 . . . 18662 3 2 NaN3 'natural abundance' . . . . . . 0.02 . . % 0.001 . . . 18662 3 3 DTT 'natural abundance' . . . . . . 10 . . mM 0.05 . . . 18662 3 4 CaCL2 'natural abundance' . . . . . . 5 . . mM 0.025 . . . 18662 3 5 NaCL 'natural abundance' . . . . . . 100 . . mM 0.5 . . . 18662 3 6 'Proteinase Inhibitors' 'natural abundance' . . . . . . 1 . . x . . . . 18662 3 7 'MES pH 6.5' 'natural abundance' . . . . . . 20 . . mM 0.01 . . . 18662 3 8 DSS 'natural abundance' . . . . . . 50 . . uM 0.025 . . . 18662 3 9 D2O 'natural abundance' . . . . . . 100 . . % 0.005 . . . 18662 3 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 18662 _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 pH 6.5 . pH 18662 1 pressure 1 . atm 18662 1 temperature 298 . K 18662 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18662 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18662 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinemen,structure solution,geometry optimization' 18662 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18662 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18662 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'refinement,geometry optimization,structure solution' 18662 2 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 18662 _Software.ID 3 _Software.Name AutoStruct _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 18662 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,refinement' 18662 3 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 18662 _Software.ID 4 _Software.Name AutoAssign _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 18662 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis,chemical shift assignment' 18662 4 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18662 _Software.ID 5 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18662 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18662 5 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18662 _Software.ID 6 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18662 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18662 6 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18662 _Software.ID 7 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18662 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18662 7 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 18662 _Software.ID 8 _Software.Name PINE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 18662 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18662 8 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18662 _Software.ID 9 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18662 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18662 9 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 18662 _Software.ID 10 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Cornilescu, Delaglio and Bax' . . 18662 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18662 10 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 18662 _Software.ID 11 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya, Montelione' . . 18662 11 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 18662 11 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 18662 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18662 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18662 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18662 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 . . . 18662 1 2 spectrometer_2 Varian INOVA . 600 . . . 18662 1 3 spectrometer_3 Bruker Avance . 600 . . . 18662 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 18662 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18662 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18662 1 3 '3D HNCO' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18662 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18662 1 5 '3D HNCACB' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18662 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18662 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18662 1 8 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18662 1 9 '4D CC-NOESY' no . . . . . . . . . . 3 $NC_sample_in_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18662 1 10 '3D HNCA' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18662 1 11 '3D HN(CO)CA' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18662 1 12 '3D H(CCO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18662 1 13 '3D C(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18662 1 14 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18662 1 15 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18662 1 16 '3D HCCH-COSY' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18662 1 17 '3D HNHA' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18662 1 18 '3D (H)CCH-TOCSY' no . . . . . . . . . . 3 $NC_sample_in_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18662 1 19 '2D 1H-13C HSQC-arom' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18662 1 20 '2D 1H-15N HSQC-Histidine' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18662 1 21 '2D 1H-13C HSQC - NC5' no . . . . . . . . . . 2 $NC5_sample isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18662 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18662 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18662 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18662 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18662 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 18662 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 18662 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18662 1 2 '2D 1H-13C HSQC' . . . 18662 1 4 '3D CBCA(CO)NH' . . . 18662 1 5 '3D HNCACB' . . . 18662 1 6 '3D 1H-15N NOESY' . . . 18662 1 7 '3D 1H-13C NOESY aliphatic' . . . 18662 1 8 '3D 1H-13C NOESY aromatic' . . . 18662 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 4.39 0.02 . 1 . . . A 1 MET HA . 18662 1 2 . 1 1 1 1 MET HB2 H 1 1.98 0.02 . 2 . . . A 1 MET HB2 . 18662 1 3 . 1 1 1 1 MET HB3 H 1 1.83 0.02 . 2 . . . A 1 MET HB3 . 18662 1 4 . 1 1 1 1 MET HG2 H 1 2.39 0.02 . 2 . . . A 1 MET HG2 . 18662 1 5 . 1 1 1 1 MET HG3 H 1 2.3 0.02 . 2 . . . A 1 MET HG3 . 18662 1 6 . 1 1 1 1 MET C C 13 175.6 0.2 . 1 . . . A 1 MET C . 18662 1 7 . 1 1 1 1 MET CA C 13 55.4 0.2 . 1 . . . A 1 MET CA . 18662 1 8 . 1 1 1 1 MET CB C 13 33 0.2 . 1 . . . A 1 MET CB . 18662 1 9 . 1 1 1 1 MET CG C 13 31.9 0.2 . 1 . . . A 1 MET CG . 18662 1 10 . 1 1 1 1 MET CE C 13 17.1 0.2 . 1 . . . A 1 MET CE . 18662 1 11 . 1 1 2 2 SER H H 1 8.12 0.02 . 1 . . . A 2 SER H . 18662 1 12 . 1 1 2 2 SER HA H 1 4.09 0.02 . 1 . . . A 2 SER HA . 18662 1 13 . 1 1 2 2 SER HB2 H 1 3.8 0.02 . 2 . . . A 2 SER HB2 . 18662 1 14 . 1 1 2 2 SER HB3 H 1 3.8 0.02 . 2 . . . A 2 SER HB3 . 18662 1 15 . 1 1 2 2 SER C C 13 175.2 0.2 . 1 . . . A 2 SER C . 18662 1 16 . 1 1 2 2 SER CA C 13 59.4 0.2 . 1 . . . A 2 SER CA . 18662 1 17 . 1 1 2 2 SER CB C 13 63.3 0.2 . 1 . . . A 2 SER CB . 18662 1 18 . 1 1 2 2 SER N N 15 116.1 0.2 . 1 . . . A 2 SER N . 18662 1 19 . 1 1 3 3 GLY H H 1 8.66 0.02 . 1 . . . A 3 GLY H . 18662 1 20 . 1 1 3 3 GLY HA2 H 1 4.15 0.02 . 2 . . . A 3 GLY HA2 . 18662 1 21 . 1 1 3 3 GLY HA3 H 1 3.72 0.02 . 2 . . . A 3 GLY HA3 . 18662 1 22 . 1 1 3 3 GLY C C 13 173.6 0.2 . 1 . . . A 3 GLY C . 18662 1 23 . 1 1 3 3 GLY CA C 13 45.3 0.2 . 1 . . . A 3 GLY CA . 18662 1 24 . 1 1 3 3 GLY N N 15 112.9 0.2 . 1 . . . A 3 GLY N . 18662 1 25 . 1 1 4 4 ALA H H 1 7.95 0.02 . 1 . . . A 4 ALA H . 18662 1 26 . 1 1 4 4 ALA HA H 1 4.36 0.02 . 1 . . . A 4 ALA HA . 18662 1 27 . 1 1 4 4 ALA HB1 H 1 1.4 0.02 . 1 . . . A 4 ALA HB . 18662 1 28 . 1 1 4 4 ALA HB2 H 1 1.4 0.02 . 1 . . . A 4 ALA HB . 18662 1 29 . 1 1 4 4 ALA HB3 H 1 1.4 0.02 . 1 . . . A 4 ALA HB . 18662 1 30 . 1 1 4 4 ALA C C 13 176.3 0.2 . 1 . . . A 4 ALA C . 18662 1 31 . 1 1 4 4 ALA CA C 13 52.4 0.2 . 1 . . . A 4 ALA CA . 18662 1 32 . 1 1 4 4 ALA CB C 13 19.8 0.2 . 1 . . . A 4 ALA CB . 18662 1 33 . 1 1 4 4 ALA N N 15 123.3 0.2 . 1 . . . A 4 ALA N . 18662 1 34 . 1 1 5 5 ARG H H 1 8.47 0.02 . 1 . . . A 5 ARG H . 18662 1 35 . 1 1 5 5 ARG HA H 1 5.28 0.02 . 1 . . . A 5 ARG HA . 18662 1 36 . 1 1 5 5 ARG HB2 H 1 1.77 0.02 . 2 . . . A 5 ARG HB2 . 18662 1 37 . 1 1 5 5 ARG HB3 H 1 1.77 0.02 . 2 . . . A 5 ARG HB3 . 18662 1 38 . 1 1 5 5 ARG HG2 H 1 1.76 0.02 . 2 . . . A 5 ARG HG2 . 18662 1 39 . 1 1 5 5 ARG HG3 H 1 1.7 0.02 . 2 . . . A 5 ARG HG3 . 18662 1 40 . 1 1 5 5 ARG HD2 H 1 3.14 0.02 . 2 . . . A 5 ARG HD2 . 18662 1 41 . 1 1 5 5 ARG HD3 H 1 3.14 0.02 . 2 . . . A 5 ARG HD3 . 18662 1 42 . 1 1 5 5 ARG C C 13 175.8 0.2 . 1 . . . A 5 ARG C . 18662 1 43 . 1 1 5 5 ARG CA C 13 54.7 0.2 . 1 . . . A 5 ARG CA . 18662 1 44 . 1 1 5 5 ARG CB C 13 33.6 0.2 . 1 . . . A 5 ARG CB . 18662 1 45 . 1 1 5 5 ARG CG C 13 27.7 0.2 . 1 . . . A 5 ARG CG . 18662 1 46 . 1 1 5 5 ARG CD C 13 43.9 0.2 . 1 . . . A 5 ARG CD . 18662 1 47 . 1 1 5 5 ARG N N 15 119.1 0.2 . 1 . . . A 5 ARG N . 18662 1 48 . 1 1 6 6 CYS H H 1 9.15 0.02 . 1 . . . A 6 CYS H . 18662 1 49 . 1 1 6 6 CYS HA H 1 5.38 0.02 . 1 . . . A 6 CYS HA . 18662 1 50 . 1 1 6 6 CYS HB2 H 1 2.89 0.02 . 2 . . . A 6 CYS HB2 . 18662 1 51 . 1 1 6 6 CYS HB3 H 1 2.51 0.02 . 2 . . . A 6 CYS HB3 . 18662 1 52 . 1 1 6 6 CYS C C 13 170.6 0.2 . 1 . . . A 6 CYS C . 18662 1 53 . 1 1 6 6 CYS CA C 13 55.9 0.2 . 1 . . . A 6 CYS CA . 18662 1 54 . 1 1 6 6 CYS CB C 13 33.1 0.2 . 1 . . . A 6 CYS CB . 18662 1 55 . 1 1 6 6 CYS N N 15 115.9 0.2 . 1 . . . A 6 CYS N . 18662 1 56 . 1 1 7 7 ARG H H 1 8.79 0.02 . 1 . . . A 7 ARG H . 18662 1 57 . 1 1 7 7 ARG HA H 1 5.47 0.02 . 1 . . . A 7 ARG HA . 18662 1 58 . 1 1 7 7 ARG HB2 H 1 1.61 0.02 . 2 . . . A 7 ARG HB2 . 18662 1 59 . 1 1 7 7 ARG HB3 H 1 1.53 0.02 . 2 . . . A 7 ARG HB3 . 18662 1 60 . 1 1 7 7 ARG HG2 H 1 1.5 0.02 . 2 . . . A 7 ARG HG2 . 18662 1 61 . 1 1 7 7 ARG HG3 H 1 1.31 0.02 . 2 . . . A 7 ARG HG3 . 18662 1 62 . 1 1 7 7 ARG HD2 H 1 3.09 0.02 . 2 . . . A 7 ARG HD2 . 18662 1 63 . 1 1 7 7 ARG HD3 H 1 3.09 0.02 . 2 . . . A 7 ARG HD3 . 18662 1 64 . 1 1 7 7 ARG C C 13 176.5 0.2 . 1 . . . A 7 ARG C . 18662 1 65 . 1 1 7 7 ARG CA C 13 53 0.2 . 1 . . . A 7 ARG CA . 18662 1 66 . 1 1 7 7 ARG CB C 13 33.9 0.2 . 1 . . . A 7 ARG CB . 18662 1 67 . 1 1 7 7 ARG CG C 13 27.4 0.2 . 1 . . . A 7 ARG CG . 18662 1 68 . 1 1 7 7 ARG CD C 13 43.2 0.2 . 1 . . . A 7 ARG CD . 18662 1 69 . 1 1 7 7 ARG N N 15 119.6 0.2 . 1 . . . A 7 ARG N . 18662 1 70 . 1 1 8 8 THR H H 1 9.14 0.02 . 1 . . . A 8 THR H . 18662 1 71 . 1 1 8 8 THR HA H 1 4.29 0.02 . 1 . . . A 8 THR HA . 18662 1 72 . 1 1 8 8 THR HB H 1 4.16 0.02 . 1 . . . A 8 THR HB . 18662 1 73 . 1 1 8 8 THR HG1 H 1 6.06 0.02 . 1 . . . A 8 THR HG1 . 18662 1 74 . 1 1 8 8 THR HG21 H 1 -0.19 0.02 . 1 . . . A 8 THR HG2 . 18662 1 75 . 1 1 8 8 THR HG22 H 1 -0.19 0.02 . 1 . . . A 8 THR HG2 . 18662 1 76 . 1 1 8 8 THR HG23 H 1 -0.19 0.02 . 1 . . . A 8 THR HG2 . 18662 1 77 . 1 1 8 8 THR C C 13 176.5 0.2 . 1 . . . A 8 THR C . 18662 1 78 . 1 1 8 8 THR CA C 13 61.3 0.2 . 1 . . . A 8 THR CA . 18662 1 79 . 1 1 8 8 THR CB C 13 70 0.2 . 1 . . . A 8 THR CB . 18662 1 80 . 1 1 8 8 THR CG2 C 13 22 0.2 . 1 . . . A 8 THR CG2 . 18662 1 81 . 1 1 8 8 THR N N 15 116.9 0.2 . 1 . . . A 8 THR N . 18662 1 82 . 1 1 9 9 LEU H H 1 9.34 0.02 . 1 . . . A 9 LEU H . 18662 1 83 . 1 1 9 9 LEU HA H 1 4.09 0.02 . 1 . . . A 9 LEU HA . 18662 1 84 . 1 1 9 9 LEU HB2 H 1 0.87 0.02 . 2 . . . A 9 LEU HB2 . 18662 1 85 . 1 1 9 9 LEU HB3 H 1 0.53 0.02 . 2 . . . A 9 LEU HB3 . 18662 1 86 . 1 1 9 9 LEU HG H 1 1.24 0.02 . 1 . . . A 9 LEU HG . 18662 1 87 . 1 1 9 9 LEU HD11 H 1 0.66 0.02 . 2 . . . A 9 LEU HD1 . 18662 1 88 . 1 1 9 9 LEU HD12 H 1 0.66 0.02 . 2 . . . A 9 LEU HD1 . 18662 1 89 . 1 1 9 9 LEU HD13 H 1 0.66 0.02 . 2 . . . A 9 LEU HD1 . 18662 1 90 . 1 1 9 9 LEU HD21 H 1 0.63 0.02 . 2 . . . A 9 LEU HD2 . 18662 1 91 . 1 1 9 9 LEU HD22 H 1 0.63 0.02 . 2 . . . A 9 LEU HD2 . 18662 1 92 . 1 1 9 9 LEU HD23 H 1 0.63 0.02 . 2 . . . A 9 LEU HD2 . 18662 1 93 . 1 1 9 9 LEU C C 13 175.7 0.2 . 1 . . . A 9 LEU C . 18662 1 94 . 1 1 9 9 LEU CA C 13 55.5 0.2 . 1 . . . A 9 LEU CA . 18662 1 95 . 1 1 9 9 LEU CB C 13 43.9 0.2 . 1 . . . A 9 LEU CB . 18662 1 96 . 1 1 9 9 LEU CG C 13 26.8 0.2 . 1 . . . A 9 LEU CG . 18662 1 97 . 1 1 9 9 LEU CD1 C 13 25.4 0.2 . 2 . . . A 9 LEU CD1 . 18662 1 98 . 1 1 9 9 LEU CD2 C 13 22.1 0.2 . 2 . . . A 9 LEU CD2 . 18662 1 99 . 1 1 9 9 LEU N N 15 124.1 0.2 . 1 . . . A 9 LEU N . 18662 1 100 . 1 1 10 10 TYR H H 1 7.21 0.02 . 1 . . . A 10 TYR H . 18662 1 101 . 1 1 10 10 TYR HA H 1 5.05 0.02 . 1 . . . A 10 TYR HA . 18662 1 102 . 1 1 10 10 TYR HB2 H 1 3.23 0.02 . 2 . . . A 10 TYR HB2 . 18662 1 103 . 1 1 10 10 TYR HB3 H 1 2.14 0.02 . 2 . . . A 10 TYR HB3 . 18662 1 104 . 1 1 10 10 TYR HD1 H 1 6.64 0.02 . 3 . . . A 10 TYR HD1 . 18662 1 105 . 1 1 10 10 TYR HD2 H 1 6.64 0.02 . 3 . . . A 10 TYR HD2 . 18662 1 106 . 1 1 10 10 TYR HE1 H 1 6.69 0.02 . 3 . . . A 10 TYR HE1 . 18662 1 107 . 1 1 10 10 TYR HE2 H 1 6.69 0.02 . 3 . . . A 10 TYR HE2 . 18662 1 108 . 1 1 10 10 TYR CA C 13 53 0.2 . 1 . . . A 10 TYR CA . 18662 1 109 . 1 1 10 10 TYR CB C 13 40.7 0.2 . 1 . . . A 10 TYR CB . 18662 1 110 . 1 1 10 10 TYR CD1 C 13 133.9 0.2 . 3 . . . A 10 TYR CD1 . 18662 1 111 . 1 1 10 10 TYR CD2 C 13 133.9 0.2 . 3 . . . A 10 TYR CD2 . 18662 1 112 . 1 1 10 10 TYR CE1 C 13 117.7 0.2 . 3 . . . A 10 TYR CE1 . 18662 1 113 . 1 1 10 10 TYR CE2 C 13 117.7 0.2 . 3 . . . A 10 TYR CE2 . 18662 1 114 . 1 1 10 10 TYR N N 15 115.2 0.2 . 1 . . . A 10 TYR N . 18662 1 115 . 1 1 11 11 PRO HA H 1 4.78 0.02 . 1 . . . A 11 PRO HA . 18662 1 116 . 1 1 11 11 PRO HB2 H 1 2.49 0.02 . 2 . . . A 11 PRO HB2 . 18662 1 117 . 1 1 11 11 PRO HB3 H 1 2.12 0.02 . 2 . . . A 11 PRO HB3 . 18662 1 118 . 1 1 11 11 PRO HG2 H 1 2.25 0.02 . 2 . . . A 11 PRO HG2 . 18662 1 119 . 1 1 11 11 PRO HG3 H 1 2.21 0.02 . 2 . . . A 11 PRO HG3 . 18662 1 120 . 1 1 11 11 PRO HD2 H 1 3.93 0.02 . 2 . . . A 11 PRO HD2 . 18662 1 121 . 1 1 11 11 PRO HD3 H 1 3.85 0.02 . 2 . . . A 11 PRO HD3 . 18662 1 122 . 1 1 11 11 PRO C C 13 175.7 0.2 . 1 . . . A 11 PRO C . 18662 1 123 . 1 1 11 11 PRO CA C 13 62.4 0.2 . 1 . . . A 11 PRO CA . 18662 1 124 . 1 1 11 11 PRO CB C 13 32.7 0.2 . 1 . . . A 11 PRO CB . 18662 1 125 . 1 1 11 11 PRO CG C 13 27.5 0.2 . 1 . . . A 11 PRO CG . 18662 1 126 . 1 1 11 11 PRO CD C 13 50.1 0.2 . 1 . . . A 11 PRO CD . 18662 1 127 . 1 1 12 12 PHE H H 1 8.59 0.02 . 1 . . . A 12 PHE H . 18662 1 128 . 1 1 12 12 PHE HA H 1 5.12 0.02 . 1 . . . A 12 PHE HA . 18662 1 129 . 1 1 12 12 PHE HB2 H 1 2.87 0.02 . 2 . . . A 12 PHE HB2 . 18662 1 130 . 1 1 12 12 PHE HB3 H 1 1.54 0.02 . 2 . . . A 12 PHE HB3 . 18662 1 131 . 1 1 12 12 PHE HD1 H 1 7.5 0.02 . 3 . . . A 12 PHE HD1 . 18662 1 132 . 1 1 12 12 PHE HD2 H 1 7.5 0.02 . 3 . . . A 12 PHE HD2 . 18662 1 133 . 1 1 12 12 PHE HE1 H 1 7.71 0.02 . 3 . . . A 12 PHE HE1 . 18662 1 134 . 1 1 12 12 PHE HE2 H 1 7.71 0.02 . 3 . . . A 12 PHE HE2 . 18662 1 135 . 1 1 12 12 PHE HZ H 1 7.61 0.02 . 1 . . . A 12 PHE HZ . 18662 1 136 . 1 1 12 12 PHE C C 13 174.9 0.2 . 1 . . . A 12 PHE C . 18662 1 137 . 1 1 12 12 PHE CA C 13 56.6 0.2 . 1 . . . A 12 PHE CA . 18662 1 138 . 1 1 12 12 PHE CB C 13 43.3 0.2 . 1 . . . A 12 PHE CB . 18662 1 139 . 1 1 12 12 PHE CD1 C 13 133.2 0.2 . 3 . . . A 12 PHE CD1 . 18662 1 140 . 1 1 12 12 PHE CD2 C 13 133.2 0.2 . 3 . . . A 12 PHE CD2 . 18662 1 141 . 1 1 12 12 PHE CE1 C 13 131.8 0.2 . 3 . . . A 12 PHE CE1 . 18662 1 142 . 1 1 12 12 PHE CE2 C 13 131.8 0.2 . 3 . . . A 12 PHE CE2 . 18662 1 143 . 1 1 12 12 PHE CZ C 13 130 0.2 . 1 . . . A 12 PHE CZ . 18662 1 144 . 1 1 12 12 PHE N N 15 119.8 0.2 . 1 . . . A 12 PHE N . 18662 1 145 . 1 1 13 13 SER H H 1 8.41 0.02 . 1 . . . A 13 SER H . 18662 1 146 . 1 1 13 13 SER HA H 1 4.23 0.02 . 1 . . . A 13 SER HA . 18662 1 147 . 1 1 13 13 SER HB2 H 1 3.9 0.02 . 2 . . . A 13 SER HB2 . 18662 1 148 . 1 1 13 13 SER HB3 H 1 3.79 0.02 . 2 . . . A 13 SER HB3 . 18662 1 149 . 1 1 13 13 SER CA C 13 58.4 0.2 . 1 . . . A 13 SER CA . 18662 1 150 . 1 1 13 13 SER CB C 13 64 0.2 . 1 . . . A 13 SER CB . 18662 1 151 . 1 1 13 13 SER N N 15 121.6 0.2 . 1 . . . A 13 SER N . 18662 1 152 . 1 1 14 14 GLY H H 1 5.12 0.02 . 1 . . . A 14 GLY H . 18662 1 153 . 1 1 14 14 GLY HA2 H 1 3.78 0.02 . 2 . . . A 14 GLY HA2 . 18662 1 154 . 1 1 14 14 GLY HA3 H 1 3.23 0.02 . 2 . . . A 14 GLY HA3 . 18662 1 155 . 1 1 14 14 GLY C C 13 172.8 0.2 . 1 . . . A 14 GLY C . 18662 1 156 . 1 1 14 14 GLY CA C 13 45.7 0.2 . 1 . . . A 14 GLY CA . 18662 1 157 . 1 1 14 14 GLY N N 15 106.8 0.2 . 1 . . . A 14 GLY N . 18662 1 158 . 1 1 15 15 GLU H H 1 7.63 0.02 . 1 . . . A 15 GLU H . 18662 1 159 . 1 1 15 15 GLU HA H 1 4.19 0.02 . 1 . . . A 15 GLU HA . 18662 1 160 . 1 1 15 15 GLU HB2 H 1 2.03 0.02 . 2 . . . A 15 GLU HB2 . 18662 1 161 . 1 1 15 15 GLU HB3 H 1 1.89 0.02 . 2 . . . A 15 GLU HB3 . 18662 1 162 . 1 1 15 15 GLU HG2 H 1 2.2 0.02 . 2 . . . A 15 GLU HG2 . 18662 1 163 . 1 1 15 15 GLU HG3 H 1 2.2 0.02 . 2 . . . A 15 GLU HG3 . 18662 1 164 . 1 1 15 15 GLU C C 13 176 0.2 . 1 . . . A 15 GLU C . 18662 1 165 . 1 1 15 15 GLU CA C 13 57.3 0.2 . 1 . . . A 15 GLU CA . 18662 1 166 . 1 1 15 15 GLU CB C 13 30.4 0.2 . 1 . . . A 15 GLU CB . 18662 1 167 . 1 1 15 15 GLU CG C 13 36.3 0.2 . 1 . . . A 15 GLU CG . 18662 1 168 . 1 1 15 15 GLU N N 15 118.5 0.2 . 1 . . . A 15 GLU N . 18662 1 169 . 1 1 16 16 ARG H H 1 8.05 0.02 . 1 . . . A 16 ARG H . 18662 1 170 . 1 1 16 16 ARG HA H 1 3.99 0.02 . 1 . . . A 16 ARG HA . 18662 1 171 . 1 1 16 16 ARG HB2 H 1 2.02 0.02 . 2 . . . A 16 ARG HB2 . 18662 1 172 . 1 1 16 16 ARG HB3 H 1 2.02 0.02 . 2 . . . A 16 ARG HB3 . 18662 1 173 . 1 1 16 16 ARG HG2 H 1 1.51 0.02 . 2 . . . A 16 ARG HG2 . 18662 1 174 . 1 1 16 16 ARG HG3 H 1 1.51 0.02 . 2 . . . A 16 ARG HG3 . 18662 1 175 . 1 1 16 16 ARG HD2 H 1 3.1 0.02 . 2 . . . A 16 ARG HD2 . 18662 1 176 . 1 1 16 16 ARG HD3 H 1 3.1 0.02 . 2 . . . A 16 ARG HD3 . 18662 1 177 . 1 1 16 16 ARG HE H 1 7.15 0.02 . 1 . . . A 16 ARG HE . 18662 1 178 . 1 1 16 16 ARG C C 13 174.5 0.2 . 1 . . . A 16 ARG C . 18662 1 179 . 1 1 16 16 ARG CA C 13 57 0.2 . 1 . . . A 16 ARG CA . 18662 1 180 . 1 1 16 16 ARG CB C 13 29.6 0.2 . 1 . . . A 16 ARG CB . 18662 1 181 . 1 1 16 16 ARG CG C 13 27.8 0.2 . 1 . . . A 16 ARG CG . 18662 1 182 . 1 1 16 16 ARG CD C 13 43.1 0.2 . 1 . . . A 16 ARG CD . 18662 1 183 . 1 1 16 16 ARG N N 15 115.3 0.2 . 1 . . . A 16 ARG N . 18662 1 184 . 1 1 16 16 ARG NE N 15 83.1 0.2 . 1 . . . A 16 ARG NE . 18662 1 185 . 1 1 17 17 HIS H H 1 7.97 0.02 . 1 . . . A 17 HIS H . 18662 1 186 . 1 1 17 17 HIS HA H 1 4.09 0.02 . 1 . . . A 17 HIS HA . 18662 1 187 . 1 1 17 17 HIS HB2 H 1 2.57 0.02 . 2 . . . A 17 HIS HB2 . 18662 1 188 . 1 1 17 17 HIS HB3 H 1 2.39 0.02 . 2 . . . A 17 HIS HB3 . 18662 1 189 . 1 1 17 17 HIS HD2 H 1 7.01 0.02 . 1 . . . A 17 HIS HD2 . 18662 1 190 . 1 1 17 17 HIS HE1 H 1 7.91 0.02 . 1 . . . A 17 HIS HE1 . 18662 1 191 . 1 1 17 17 HIS C C 13 175.5 0.2 . 1 . . . A 17 HIS C . 18662 1 192 . 1 1 17 17 HIS CA C 13 56.8 0.2 . 1 . . . A 17 HIS CA . 18662 1 193 . 1 1 17 17 HIS CB C 13 32.3 0.2 . 1 . . . A 17 HIS CB . 18662 1 194 . 1 1 17 17 HIS CD2 C 13 119.6 0.2 . 1 . . . A 17 HIS CD2 . 18662 1 195 . 1 1 17 17 HIS CE1 C 13 138.5 0.2 . 1 . . . A 17 HIS CE1 . 18662 1 196 . 1 1 17 17 HIS N N 15 119.6 0.2 . 1 . . . A 17 HIS N . 18662 1 197 . 1 1 17 17 HIS ND1 N 15 214.4 0.2 . 1 . . . A 17 HIS ND1 . 18662 1 198 . 1 1 17 17 HIS NE2 N 15 176.9 0.2 . 1 . . . A 17 HIS NE2 . 18662 1 199 . 1 1 18 18 GLY H H 1 8.34 0.02 . 1 . . . A 18 GLY H . 18662 1 200 . 1 1 18 18 GLY HA2 H 1 3.85 0.02 . 2 . . . A 18 GLY HA2 . 18662 1 201 . 1 1 18 18 GLY HA3 H 1 3.85 0.02 . 2 . . . A 18 GLY HA3 . 18662 1 202 . 1 1 18 18 GLY CA C 13 46.5 0.2 . 1 . . . A 18 GLY CA . 18662 1 203 . 1 1 18 18 GLY N N 15 113.1 0.2 . 1 . . . A 18 GLY N . 18662 1 204 . 1 1 19 19 GLN HA H 1 4.77 0.02 . 1 . . . A 19 GLN HA . 18662 1 205 . 1 1 19 19 GLN HB2 H 1 2.72 0.02 . 2 . . . A 19 GLN HB2 . 18662 1 206 . 1 1 19 19 GLN HB3 H 1 2.72 0.02 . 2 . . . A 19 GLN HB3 . 18662 1 207 . 1 1 19 19 GLN HG2 H 1 2.57 0.02 . 2 . . . A 19 GLN HG2 . 18662 1 208 . 1 1 19 19 GLN HG3 H 1 2.46 0.02 . 2 . . . A 19 GLN HG3 . 18662 1 209 . 1 1 19 19 GLN HE21 H 1 7.58 0.02 . 2 . . . A 19 GLN HE21 . 18662 1 210 . 1 1 19 19 GLN HE22 H 1 6.91 0.02 . 2 . . . A 19 GLN HE22 . 18662 1 211 . 1 1 19 19 GLN C C 13 176.1 0.2 . 1 . . . A 19 GLN C . 18662 1 212 . 1 1 19 19 GLN CA C 13 55 0.2 . 1 . . . A 19 GLN CA . 18662 1 213 . 1 1 19 19 GLN CB C 13 29.7 0.2 . 1 . . . A 19 GLN CB . 18662 1 214 . 1 1 19 19 GLN CG C 13 34.6 0.2 . 1 . . . A 19 GLN CG . 18662 1 215 . 1 1 19 19 GLN NE2 N 15 112.2 0.2 . 1 . . . A 19 GLN NE2 . 18662 1 216 . 1 1 20 20 GLY H H 1 8.24 0.02 . 1 . . . A 20 GLY H . 18662 1 217 . 1 1 20 20 GLY HA2 H 1 4.79 0.02 . 2 . . . A 20 GLY HA2 . 18662 1 218 . 1 1 20 20 GLY HA3 H 1 4.16 0.02 . 2 . . . A 20 GLY HA3 . 18662 1 219 . 1 1 20 20 GLY C C 13 173.7 0.2 . 1 . . . A 20 GLY C . 18662 1 220 . 1 1 20 20 GLY CA C 13 45.5 0.2 . 1 . . . A 20 GLY CA . 18662 1 221 . 1 1 20 20 GLY N N 15 108.2 0.2 . 1 . . . A 20 GLY N . 18662 1 222 . 1 1 21 21 LEU H H 1 9.28 0.02 . 1 . . . A 21 LEU H . 18662 1 223 . 1 1 21 21 LEU HA H 1 4.59 0.02 . 1 . . . A 21 LEU HA . 18662 1 224 . 1 1 21 21 LEU HB2 H 1 2.13 0.02 . 2 . . . A 21 LEU HB2 . 18662 1 225 . 1 1 21 21 LEU HB3 H 1 1.13 0.02 . 2 . . . A 21 LEU HB3 . 18662 1 226 . 1 1 21 21 LEU HG H 1 1.65 0.02 . 1 . . . A 21 LEU HG . 18662 1 227 . 1 1 21 21 LEU HD11 H 1 0.91 0.02 . 2 . . . A 21 LEU HD1 . 18662 1 228 . 1 1 21 21 LEU HD12 H 1 0.91 0.02 . 2 . . . A 21 LEU HD1 . 18662 1 229 . 1 1 21 21 LEU HD13 H 1 0.91 0.02 . 2 . . . A 21 LEU HD1 . 18662 1 230 . 1 1 21 21 LEU HD21 H 1 0.9 0.02 . 2 . . . A 21 LEU HD2 . 18662 1 231 . 1 1 21 21 LEU HD22 H 1 0.9 0.02 . 2 . . . A 21 LEU HD2 . 18662 1 232 . 1 1 21 21 LEU HD23 H 1 0.9 0.02 . 2 . . . A 21 LEU HD2 . 18662 1 233 . 1 1 21 21 LEU C C 13 172.5 0.2 . 1 . . . A 21 LEU C . 18662 1 234 . 1 1 21 21 LEU CA C 13 53.5 0.2 . 1 . . . A 21 LEU CA . 18662 1 235 . 1 1 21 21 LEU CB C 13 45 0.2 . 1 . . . A 21 LEU CB . 18662 1 236 . 1 1 21 21 LEU CG C 13 27.1 0.2 . 1 . . . A 21 LEU CG . 18662 1 237 . 1 1 21 21 LEU CD1 C 13 23.4 0.2 . 2 . . . A 21 LEU CD1 . 18662 1 238 . 1 1 21 21 LEU CD2 C 13 25.8 0.2 . 2 . . . A 21 LEU CD2 . 18662 1 239 . 1 1 21 21 LEU N N 15 128.1 0.2 . 1 . . . A 21 LEU N . 18662 1 240 . 1 1 22 22 ARG H H 1 7.62 0.02 . 1 . . . A 22 ARG H . 18662 1 241 . 1 1 22 22 ARG HA H 1 4.46 0.02 . 1 . . . A 22 ARG HA . 18662 1 242 . 1 1 22 22 ARG HB2 H 1 1.65 0.02 . 2 . . . A 22 ARG HB2 . 18662 1 243 . 1 1 22 22 ARG HB3 H 1 1.65 0.02 . 2 . . . A 22 ARG HB3 . 18662 1 244 . 1 1 22 22 ARG HG2 H 1 1.63 0.02 . 2 . . . A 22 ARG HG2 . 18662 1 245 . 1 1 22 22 ARG HG3 H 1 1.41 0.02 . 2 . . . A 22 ARG HG3 . 18662 1 246 . 1 1 22 22 ARG HD2 H 1 3.15 0.02 . 2 . . . A 22 ARG HD2 . 18662 1 247 . 1 1 22 22 ARG HD3 H 1 3.15 0.02 . 2 . . . A 22 ARG HD3 . 18662 1 248 . 1 1 22 22 ARG C C 13 176.7 0.2 . 1 . . . A 22 ARG C . 18662 1 249 . 1 1 22 22 ARG CA C 13 54.8 0.2 . 1 . . . A 22 ARG CA . 18662 1 250 . 1 1 22 22 ARG CB C 13 31.7 0.2 . 1 . . . A 22 ARG CB . 18662 1 251 . 1 1 22 22 ARG CG C 13 27.3 0.2 . 1 . . . A 22 ARG CG . 18662 1 252 . 1 1 22 22 ARG CD C 13 43.7 0.2 . 1 . . . A 22 ARG CD . 18662 1 253 . 1 1 22 22 ARG N N 15 121.9 0.2 . 1 . . . A 22 ARG N . 18662 1 254 . 1 1 23 23 PHE H H 1 8.61 0.02 . 1 . . . A 23 PHE H . 18662 1 255 . 1 1 23 23 PHE HA H 1 4.84 0.02 . 1 . . . A 23 PHE HA . 18662 1 256 . 1 1 23 23 PHE HB2 H 1 3.45 0.02 . 2 . . . A 23 PHE HB2 . 18662 1 257 . 1 1 23 23 PHE HB3 H 1 3 0.02 . 2 . . . A 23 PHE HB3 . 18662 1 258 . 1 1 23 23 PHE HD1 H 1 6.99 0.02 . 3 . . . A 23 PHE HD1 . 18662 1 259 . 1 1 23 23 PHE HD2 H 1 6.99 0.02 . 3 . . . A 23 PHE HD2 . 18662 1 260 . 1 1 23 23 PHE HE1 H 1 7.06 0.02 . 3 . . . A 23 PHE HE1 . 18662 1 261 . 1 1 23 23 PHE HE2 H 1 7.06 0.02 . 3 . . . A 23 PHE HE2 . 18662 1 262 . 1 1 23 23 PHE HZ H 1 7.5 0.02 . 1 . . . A 23 PHE HZ . 18662 1 263 . 1 1 23 23 PHE C C 13 175.3 0.2 . 1 . . . A 23 PHE C . 18662 1 264 . 1 1 23 23 PHE CA C 13 55.8 0.2 . 1 . . . A 23 PHE CA . 18662 1 265 . 1 1 23 23 PHE CB C 13 40.6 0.2 . 1 . . . A 23 PHE CB . 18662 1 266 . 1 1 23 23 PHE CD1 C 13 130.5 0.2 . 3 . . . A 23 PHE CD1 . 18662 1 267 . 1 1 23 23 PHE CD2 C 13 130.5 0.2 . 3 . . . A 23 PHE CD2 . 18662 1 268 . 1 1 23 23 PHE CE1 C 13 128.3 0.2 . 3 . . . A 23 PHE CE1 . 18662 1 269 . 1 1 23 23 PHE CE2 C 13 128.3 0.2 . 3 . . . A 23 PHE CE2 . 18662 1 270 . 1 1 23 23 PHE CZ C 13 131.8 0.2 . 1 . . . A 23 PHE CZ . 18662 1 271 . 1 1 23 23 PHE N N 15 117.2 0.2 . 1 . . . A 23 PHE N . 18662 1 272 . 1 1 24 24 ALA H H 1 9.38 0.02 . 1 . . . A 24 ALA H . 18662 1 273 . 1 1 24 24 ALA HA H 1 4.73 0.02 . 1 . . . A 24 ALA HA . 18662 1 274 . 1 1 24 24 ALA HB1 H 1 1.54 0.02 . 1 . . . A 24 ALA HB . 18662 1 275 . 1 1 24 24 ALA HB2 H 1 1.54 0.02 . 1 . . . A 24 ALA HB . 18662 1 276 . 1 1 24 24 ALA HB3 H 1 1.54 0.02 . 1 . . . A 24 ALA HB . 18662 1 277 . 1 1 24 24 ALA C C 13 178.1 0.2 . 1 . . . A 24 ALA C . 18662 1 278 . 1 1 24 24 ALA CA C 13 50.3 0.2 . 1 . . . A 24 ALA CA . 18662 1 279 . 1 1 24 24 ALA CB C 13 20.6 0.2 . 1 . . . A 24 ALA CB . 18662 1 280 . 1 1 24 24 ALA N N 15 125.2 0.2 . 1 . . . A 24 ALA N . 18662 1 281 . 1 1 25 25 ALA H H 1 8.65 0.02 . 1 . . . A 25 ALA H . 18662 1 282 . 1 1 25 25 ALA HA H 1 3.78 0.02 . 1 . . . A 25 ALA HA . 18662 1 283 . 1 1 25 25 ALA HB1 H 1 1.14 0.02 . 1 . . . A 25 ALA HB . 18662 1 284 . 1 1 25 25 ALA HB2 H 1 1.14 0.02 . 1 . . . A 25 ALA HB . 18662 1 285 . 1 1 25 25 ALA HB3 H 1 1.14 0.02 . 1 . . . A 25 ALA HB . 18662 1 286 . 1 1 25 25 ALA C C 13 177.8 0.2 . 1 . . . A 25 ALA C . 18662 1 287 . 1 1 25 25 ALA CA C 13 53.6 0.2 . 1 . . . A 25 ALA CA . 18662 1 288 . 1 1 25 25 ALA CB C 13 19.1 0.2 . 1 . . . A 25 ALA CB . 18662 1 289 . 1 1 25 25 ALA N N 15 121.9 0.2 . 1 . . . A 25 ALA N . 18662 1 290 . 1 1 26 26 GLY H H 1 8.42 0.02 . 1 . . . A 26 GLY H . 18662 1 291 . 1 1 26 26 GLY HA2 H 1 4.15 0.02 . 2 . . . A 26 GLY HA2 . 18662 1 292 . 1 1 26 26 GLY HA3 H 1 3.5 0.02 . 2 . . . A 26 GLY HA3 . 18662 1 293 . 1 1 26 26 GLY C C 13 174.6 0.2 . 1 . . . A 26 GLY C . 18662 1 294 . 1 1 26 26 GLY CA C 13 45.7 0.2 . 1 . . . A 26 GLY CA . 18662 1 295 . 1 1 26 26 GLY N N 15 111.6 0.2 . 1 . . . A 26 GLY N . 18662 1 296 . 1 1 27 27 GLU H H 1 8.07 0.02 . 1 . . . A 27 GLU H . 18662 1 297 . 1 1 27 27 GLU HA H 1 4.42 0.02 . 1 . . . A 27 GLU HA . 18662 1 298 . 1 1 27 27 GLU HB2 H 1 2.02 0.02 . 2 . . . A 27 GLU HB2 . 18662 1 299 . 1 1 27 27 GLU HB3 H 1 1.72 0.02 . 2 . . . A 27 GLU HB3 . 18662 1 300 . 1 1 27 27 GLU HG2 H 1 2.26 0.02 . 2 . . . A 27 GLU HG2 . 18662 1 301 . 1 1 27 27 GLU HG3 H 1 2.05 0.02 . 2 . . . A 27 GLU HG3 . 18662 1 302 . 1 1 27 27 GLU C C 13 174.9 0.2 . 1 . . . A 27 GLU C . 18662 1 303 . 1 1 27 27 GLU CA C 13 56.9 0.2 . 1 . . . A 27 GLU CA . 18662 1 304 . 1 1 27 27 GLU CB C 13 31.6 0.2 . 1 . . . A 27 GLU CB . 18662 1 305 . 1 1 27 27 GLU CG C 13 37.9 0.2 . 1 . . . A 27 GLU CG . 18662 1 306 . 1 1 27 27 GLU N N 15 120.7 0.2 . 1 . . . A 27 GLU N . 18662 1 307 . 1 1 28 28 LEU H H 1 8.55 0.02 . 1 . . . A 28 LEU H . 18662 1 308 . 1 1 28 28 LEU HA H 1 5.14 0.02 . 1 . . . A 28 LEU HA . 18662 1 309 . 1 1 28 28 LEU HB2 H 1 1.68 0.02 . 2 . . . A 28 LEU HB2 . 18662 1 310 . 1 1 28 28 LEU HB3 H 1 1.4 0.02 . 2 . . . A 28 LEU HB3 . 18662 1 311 . 1 1 28 28 LEU HG H 1 1.61 0.02 . 1 . . . A 28 LEU HG . 18662 1 312 . 1 1 28 28 LEU HD11 H 1 0.87 0.02 . 2 . . . A 28 LEU HD1 . 18662 1 313 . 1 1 28 28 LEU HD12 H 1 0.87 0.02 . 2 . . . A 28 LEU HD1 . 18662 1 314 . 1 1 28 28 LEU HD13 H 1 0.87 0.02 . 2 . . . A 28 LEU HD1 . 18662 1 315 . 1 1 28 28 LEU HD21 H 1 0.78 0.02 . 2 . . . A 28 LEU HD2 . 18662 1 316 . 1 1 28 28 LEU HD22 H 1 0.78 0.02 . 2 . . . A 28 LEU HD2 . 18662 1 317 . 1 1 28 28 LEU HD23 H 1 0.78 0.02 . 2 . . . A 28 LEU HD2 . 18662 1 318 . 1 1 28 28 LEU C C 13 176.5 0.2 . 1 . . . A 28 LEU C . 18662 1 319 . 1 1 28 28 LEU CA C 13 54 0.2 . 1 . . . A 28 LEU CA . 18662 1 320 . 1 1 28 28 LEU CB C 13 43.3 0.2 . 1 . . . A 28 LEU CB . 18662 1 321 . 1 1 28 28 LEU CG C 13 27.5 0.2 . 1 . . . A 28 LEU CG . 18662 1 322 . 1 1 28 28 LEU CD1 C 13 25.2 0.2 . 2 . . . A 28 LEU CD1 . 18662 1 323 . 1 1 28 28 LEU CD2 C 13 24.3 0.2 . 2 . . . A 28 LEU CD2 . 18662 1 324 . 1 1 28 28 LEU N N 15 121.8 0.2 . 1 . . . A 28 LEU N . 18662 1 325 . 1 1 29 29 ILE H H 1 8.75 0.02 . 1 . . . A 29 ILE H . 18662 1 326 . 1 1 29 29 ILE HA H 1 4.41 0.02 . 1 . . . A 29 ILE HA . 18662 1 327 . 1 1 29 29 ILE HB H 1 1.46 0.02 . 1 . . . A 29 ILE HB . 18662 1 328 . 1 1 29 29 ILE HG12 H 1 0.74 0.02 . 2 . . . A 29 ILE HG12 . 18662 1 329 . 1 1 29 29 ILE HG13 H 1 0.57 0.02 . 2 . . . A 29 ILE HG13 . 18662 1 330 . 1 1 29 29 ILE HG21 H 1 0.51 0.02 . 1 . . . A 29 ILE HG2 . 18662 1 331 . 1 1 29 29 ILE HG22 H 1 0.51 0.02 . 1 . . . A 29 ILE HG2 . 18662 1 332 . 1 1 29 29 ILE HG23 H 1 0.51 0.02 . 1 . . . A 29 ILE HG2 . 18662 1 333 . 1 1 29 29 ILE HD11 H 1 -0.17 0.02 . 1 . . . A 29 ILE HD1 . 18662 1 334 . 1 1 29 29 ILE HD12 H 1 -0.17 0.02 . 1 . . . A 29 ILE HD1 . 18662 1 335 . 1 1 29 29 ILE HD13 H 1 -0.17 0.02 . 1 . . . A 29 ILE HD1 . 18662 1 336 . 1 1 29 29 ILE C C 13 175.4 0.2 . 1 . . . A 29 ILE C . 18662 1 337 . 1 1 29 29 ILE CA C 13 59.1 0.2 . 1 . . . A 29 ILE CA . 18662 1 338 . 1 1 29 29 ILE CB C 13 41.8 0.2 . 1 . . . A 29 ILE CB . 18662 1 339 . 1 1 29 29 ILE CG1 C 13 27.8 0.2 . 1 . . . A 29 ILE CG1 . 18662 1 340 . 1 1 29 29 ILE CG2 C 13 17.6 0.2 . 1 . . . A 29 ILE CG2 . 18662 1 341 . 1 1 29 29 ILE CD1 C 13 13.3 0.2 . 1 . . . A 29 ILE CD1 . 18662 1 342 . 1 1 29 29 ILE N N 15 123.5 0.2 . 1 . . . A 29 ILE N . 18662 1 343 . 1 1 30 30 THR H H 1 8.81 0.02 . 1 . . . A 30 THR H . 18662 1 344 . 1 1 30 30 THR HA H 1 4.65 0.02 . 1 . . . A 30 THR HA . 18662 1 345 . 1 1 30 30 THR HB H 1 4.01 0.02 . 1 . . . A 30 THR HB . 18662 1 346 . 1 1 30 30 THR HG21 H 1 1.1 0.02 . 1 . . . A 30 THR HG2 . 18662 1 347 . 1 1 30 30 THR HG22 H 1 1.1 0.02 . 1 . . . A 30 THR HG2 . 18662 1 348 . 1 1 30 30 THR HG23 H 1 1.1 0.02 . 1 . . . A 30 THR HG2 . 18662 1 349 . 1 1 30 30 THR C C 13 174.4 0.2 . 1 . . . A 30 THR C . 18662 1 350 . 1 1 30 30 THR CA C 13 62.4 0.2 . 1 . . . A 30 THR CA . 18662 1 351 . 1 1 30 30 THR CB C 13 69.6 0.2 . 1 . . . A 30 THR CB . 18662 1 352 . 1 1 30 30 THR CG2 C 13 21.5 0.2 . 1 . . . A 30 THR CG2 . 18662 1 353 . 1 1 30 30 THR N N 15 123.2 0.2 . 1 . . . A 30 THR N . 18662 1 354 . 1 1 31 31 LEU H H 1 8.96 0.02 . 1 . . . A 31 LEU H . 18662 1 355 . 1 1 31 31 LEU HA H 1 4.28 0.02 . 1 . . . A 31 LEU HA . 18662 1 356 . 1 1 31 31 LEU HB2 H 1 1.82 0.02 . 2 . . . A 31 LEU HB2 . 18662 1 357 . 1 1 31 31 LEU HB3 H 1 0.91 0.02 . 2 . . . A 31 LEU HB3 . 18662 1 358 . 1 1 31 31 LEU HG H 1 1.59 0.02 . 1 . . . A 31 LEU HG . 18662 1 359 . 1 1 31 31 LEU HD11 H 1 0.56 0.02 . 2 . . . A 31 LEU HD1 . 18662 1 360 . 1 1 31 31 LEU HD12 H 1 0.56 0.02 . 2 . . . A 31 LEU HD1 . 18662 1 361 . 1 1 31 31 LEU HD13 H 1 0.56 0.02 . 2 . . . A 31 LEU HD1 . 18662 1 362 . 1 1 31 31 LEU HD21 H 1 1.02 0.02 . 2 . . . A 31 LEU HD2 . 18662 1 363 . 1 1 31 31 LEU HD22 H 1 1.02 0.02 . 2 . . . A 31 LEU HD2 . 18662 1 364 . 1 1 31 31 LEU HD23 H 1 1.02 0.02 . 2 . . . A 31 LEU HD2 . 18662 1 365 . 1 1 31 31 LEU C C 13 176.1 0.2 . 1 . . . A 31 LEU C . 18662 1 366 . 1 1 31 31 LEU CA C 13 56 0.2 . 1 . . . A 31 LEU CA . 18662 1 367 . 1 1 31 31 LEU CB C 13 41.8 0.2 . 1 . . . A 31 LEU CB . 18662 1 368 . 1 1 31 31 LEU CG C 13 27.6 0.2 . 1 . . . A 31 LEU CG . 18662 1 369 . 1 1 31 31 LEU CD1 C 13 25.5 0.2 . 2 . . . A 31 LEU CD1 . 18662 1 370 . 1 1 31 31 LEU CD2 C 13 25 0.2 . 2 . . . A 31 LEU CD2 . 18662 1 371 . 1 1 31 31 LEU N N 15 127.4 0.2 . 1 . . . A 31 LEU N . 18662 1 372 . 1 1 32 32 LEU H H 1 9.19 0.02 . 1 . . . A 32 LEU H . 18662 1 373 . 1 1 32 32 LEU HA H 1 4.46 0.02 . 1 . . . A 32 LEU HA . 18662 1 374 . 1 1 32 32 LEU HB2 H 1 1.35 0.02 . 2 . . . A 32 LEU HB2 . 18662 1 375 . 1 1 32 32 LEU HB3 H 1 1.23 0.02 . 2 . . . A 32 LEU HB3 . 18662 1 376 . 1 1 32 32 LEU HG H 1 1.44 0.02 . 1 . . . A 32 LEU HG . 18662 1 377 . 1 1 32 32 LEU HD11 H 1 0.65 0.02 . 2 . . . A 32 LEU HD1 . 18662 1 378 . 1 1 32 32 LEU HD12 H 1 0.65 0.02 . 2 . . . A 32 LEU HD1 . 18662 1 379 . 1 1 32 32 LEU HD13 H 1 0.65 0.02 . 2 . . . A 32 LEU HD1 . 18662 1 380 . 1 1 32 32 LEU HD21 H 1 0.74 0.02 . 2 . . . A 32 LEU HD2 . 18662 1 381 . 1 1 32 32 LEU HD22 H 1 0.74 0.02 . 2 . . . A 32 LEU HD2 . 18662 1 382 . 1 1 32 32 LEU HD23 H 1 0.74 0.02 . 2 . . . A 32 LEU HD2 . 18662 1 383 . 1 1 32 32 LEU C C 13 177.4 0.2 . 1 . . . A 32 LEU C . 18662 1 384 . 1 1 32 32 LEU CA C 13 55.4 0.2 . 1 . . . A 32 LEU CA . 18662 1 385 . 1 1 32 32 LEU CB C 13 43.6 0.2 . 1 . . . A 32 LEU CB . 18662 1 386 . 1 1 32 32 LEU CG C 13 27.1 0.2 . 1 . . . A 32 LEU CG . 18662 1 387 . 1 1 32 32 LEU CD1 C 13 25.3 0.2 . 2 . . . A 32 LEU CD1 . 18662 1 388 . 1 1 32 32 LEU CD2 C 13 22.3 0.2 . 2 . . . A 32 LEU CD2 . 18662 1 389 . 1 1 32 32 LEU N N 15 122.9 0.2 . 1 . . . A 32 LEU N . 18662 1 390 . 1 1 33 33 GLN H H 1 7.52 0.02 . 1 . . . A 33 GLN H . 18662 1 391 . 1 1 33 33 GLN HA H 1 4.55 0.02 . 1 . . . A 33 GLN HA . 18662 1 392 . 1 1 33 33 GLN HB2 H 1 2.17 0.02 . 2 . . . A 33 GLN HB2 . 18662 1 393 . 1 1 33 33 GLN HB3 H 1 1.78 0.02 . 2 . . . A 33 GLN HB3 . 18662 1 394 . 1 1 33 33 GLN HG2 H 1 2.3 0.02 . 2 . . . A 33 GLN HG2 . 18662 1 395 . 1 1 33 33 GLN HG3 H 1 2.23 0.02 . 2 . . . A 33 GLN HG3 . 18662 1 396 . 1 1 33 33 GLN HE21 H 1 8.16 0.02 . 2 . . . A 33 GLN HE21 . 18662 1 397 . 1 1 33 33 GLN HE22 H 1 7.13 0.02 . 2 . . . A 33 GLN HE22 . 18662 1 398 . 1 1 33 33 GLN C C 13 173.8 0.2 . 1 . . . A 33 GLN C . 18662 1 399 . 1 1 33 33 GLN CA C 13 56.5 0.2 . 1 . . . A 33 GLN CA . 18662 1 400 . 1 1 33 33 GLN CB C 13 33 0.2 . 1 . . . A 33 GLN CB . 18662 1 401 . 1 1 33 33 GLN CG C 13 34.4 0.2 . 1 . . . A 33 GLN CG . 18662 1 402 . 1 1 33 33 GLN N N 15 114.9 0.2 . 1 . . . A 33 GLN N . 18662 1 403 . 1 1 33 33 GLN NE2 N 15 115.6 0.2 . 1 . . . A 33 GLN NE2 . 18662 1 404 . 1 1 34 34 VAL H H 1 8.55 0.02 . 1 . . . A 34 VAL H . 18662 1 405 . 1 1 34 34 VAL HA H 1 4.17 0.02 . 1 . . . A 34 VAL HA . 18662 1 406 . 1 1 34 34 VAL HB H 1 1.34 0.02 . 1 . . . A 34 VAL HB . 18662 1 407 . 1 1 34 34 VAL HG11 H 1 -0.38 0.02 . 2 . . . A 34 VAL HG1 . 18662 1 408 . 1 1 34 34 VAL HG12 H 1 -0.38 0.02 . 2 . . . A 34 VAL HG1 . 18662 1 409 . 1 1 34 34 VAL HG13 H 1 -0.38 0.02 . 2 . . . A 34 VAL HG1 . 18662 1 410 . 1 1 34 34 VAL HG21 H 1 0.49 0.02 . 2 . . . A 34 VAL HG2 . 18662 1 411 . 1 1 34 34 VAL HG22 H 1 0.49 0.02 . 2 . . . A 34 VAL HG2 . 18662 1 412 . 1 1 34 34 VAL HG23 H 1 0.49 0.02 . 2 . . . A 34 VAL HG2 . 18662 1 413 . 1 1 34 34 VAL CA C 13 57.8 0.2 . 1 . . . A 34 VAL CA . 18662 1 414 . 1 1 34 34 VAL CB C 13 31.7 0.2 . 1 . . . A 34 VAL CB . 18662 1 415 . 1 1 34 34 VAL CG1 C 13 22 0.2 . 2 . . . A 34 VAL CG1 . 18662 1 416 . 1 1 34 34 VAL CG2 C 13 19.4 0.2 . 2 . . . A 34 VAL CG2 . 18662 1 417 . 1 1 34 34 VAL N N 15 115.7 0.2 . 1 . . . A 34 VAL N . 18662 1 418 . 1 1 35 35 PRO HA H 1 4.73 0.02 . 1 . . . A 35 PRO HA . 18662 1 419 . 1 1 35 35 PRO HB2 H 1 2.46 0.02 . 2 . . . A 35 PRO HB2 . 18662 1 420 . 1 1 35 35 PRO HB3 H 1 2.46 0.02 . 2 . . . A 35 PRO HB3 . 18662 1 421 . 1 1 35 35 PRO HG2 H 1 2.61 0.02 . 2 . . . A 35 PRO HG2 . 18662 1 422 . 1 1 35 35 PRO HG3 H 1 2.35 0.02 . 2 . . . A 35 PRO HG3 . 18662 1 423 . 1 1 35 35 PRO HD2 H 1 4.08 0.02 . 2 . . . A 35 PRO HD2 . 18662 1 424 . 1 1 35 35 PRO HD3 H 1 3.64 0.02 . 2 . . . A 35 PRO HD3 . 18662 1 425 . 1 1 35 35 PRO C C 13 176.7 0.2 . 1 . . . A 35 PRO C . 18662 1 426 . 1 1 35 35 PRO CA C 13 63.2 0.2 . 1 . . . A 35 PRO CA . 18662 1 427 . 1 1 35 35 PRO CB C 13 32.3 0.2 . 1 . . . A 35 PRO CB . 18662 1 428 . 1 1 35 35 PRO CG C 13 27.4 0.2 . 1 . . . A 35 PRO CG . 18662 1 429 . 1 1 35 35 PRO CD C 13 50.2 0.2 . 1 . . . A 35 PRO CD . 18662 1 430 . 1 1 36 36 ASP H H 1 8.39 0.02 . 1 . . . A 36 ASP H . 18662 1 431 . 1 1 36 36 ASP HA H 1 4.83 0.02 . 1 . . . A 36 ASP HA . 18662 1 432 . 1 1 36 36 ASP HB2 H 1 2.82 0.02 . 2 . . . A 36 ASP HB2 . 18662 1 433 . 1 1 36 36 ASP HB3 H 1 2.72 0.02 . 2 . . . A 36 ASP HB3 . 18662 1 434 . 1 1 36 36 ASP C C 13 177.7 0.2 . 1 . . . A 36 ASP C . 18662 1 435 . 1 1 36 36 ASP CA C 13 55.3 0.2 . 1 . . . A 36 ASP CA . 18662 1 436 . 1 1 36 36 ASP CB C 13 41.2 0.2 . 1 . . . A 36 ASP CB . 18662 1 437 . 1 1 36 36 ASP N N 15 117.6 0.2 . 1 . . . A 36 ASP N . 18662 1 438 . 1 1 37 37 GLY H H 1 8.79 0.02 . 1 . . . A 37 GLY H . 18662 1 439 . 1 1 37 37 GLY HA2 H 1 4.59 0.02 . 2 . . . A 37 GLY HA2 . 18662 1 440 . 1 1 37 37 GLY HA3 H 1 3.89 0.02 . 2 . . . A 37 GLY HA3 . 18662 1 441 . 1 1 37 37 GLY C C 13 175.8 0.2 . 1 . . . A 37 GLY C . 18662 1 442 . 1 1 37 37 GLY CA C 13 45.5 0.2 . 1 . . . A 37 GLY CA . 18662 1 443 . 1 1 37 37 GLY N N 15 109.7 0.2 . 1 . . . A 37 GLY N . 18662 1 444 . 1 1 38 38 GLY H H 1 9.25 0.02 . 1 . . . A 38 GLY H . 18662 1 445 . 1 1 38 38 GLY HA2 H 1 4.14 0.02 . 2 . . . A 38 GLY HA2 . 18662 1 446 . 1 1 38 38 GLY HA3 H 1 3.5 0.02 . 2 . . . A 38 GLY HA3 . 18662 1 447 . 1 1 38 38 GLY C C 13 174 0.2 . 1 . . . A 38 GLY C . 18662 1 448 . 1 1 38 38 GLY CA C 13 45.6 0.2 . 1 . . . A 38 GLY CA . 18662 1 449 . 1 1 38 38 GLY N N 15 108.8 0.2 . 1 . . . A 38 GLY N . 18662 1 450 . 1 1 39 39 TRP H H 1 8.27 0.02 . 1 . . . A 39 TRP H . 18662 1 451 . 1 1 39 39 TRP HA H 1 4.97 0.02 . 1 . . . A 39 TRP HA . 18662 1 452 . 1 1 39 39 TRP HB2 H 1 3.17 0.02 . 2 . . . A 39 TRP HB2 . 18662 1 453 . 1 1 39 39 TRP HB3 H 1 2.97 0.02 . 2 . . . A 39 TRP HB3 . 18662 1 454 . 1 1 39 39 TRP HD1 H 1 7.14 0.02 . 1 . . . A 39 TRP HD1 . 18662 1 455 . 1 1 39 39 TRP HE1 H 1 10.15 0.02 . 1 . . . A 39 TRP HE1 . 18662 1 456 . 1 1 39 39 TRP HE3 H 1 7.24 0.02 . 1 . . . A 39 TRP HE3 . 18662 1 457 . 1 1 39 39 TRP HZ2 H 1 7.49 0.02 . 1 . . . A 39 TRP HZ2 . 18662 1 458 . 1 1 39 39 TRP HZ3 H 1 6.81 0.02 . 1 . . . A 39 TRP HZ3 . 18662 1 459 . 1 1 39 39 TRP HH2 H 1 7.27 0.02 . 1 . . . A 39 TRP HH2 . 18662 1 460 . 1 1 39 39 TRP C C 13 174.4 0.2 . 1 . . . A 39 TRP C . 18662 1 461 . 1 1 39 39 TRP CA C 13 56.7 0.2 . 1 . . . A 39 TRP CA . 18662 1 462 . 1 1 39 39 TRP CB C 13 31.3 0.2 . 1 . . . A 39 TRP CB . 18662 1 463 . 1 1 39 39 TRP CD1 C 13 127.1 0.2 . 1 . . . A 39 TRP CD1 . 18662 1 464 . 1 1 39 39 TRP CE3 C 13 120.5 0.2 . 1 . . . A 39 TRP CE3 . 18662 1 465 . 1 1 39 39 TRP CZ2 C 13 114.7 0.2 . 1 . . . A 39 TRP CZ2 . 18662 1 466 . 1 1 39 39 TRP CZ3 C 13 120.8 0.2 . 1 . . . A 39 TRP CZ3 . 18662 1 467 . 1 1 39 39 TRP CH2 C 13 124.2 0.2 . 1 . . . A 39 TRP CH2 . 18662 1 468 . 1 1 39 39 TRP N N 15 122.2 0.2 . 1 . . . A 39 TRP N . 18662 1 469 . 1 1 39 39 TRP NE1 N 15 129.9 0.2 . 1 . . . A 39 TRP NE1 . 18662 1 470 . 1 1 40 40 TRP H H 1 8.84 0.02 . 1 . . . A 40 TRP H . 18662 1 471 . 1 1 40 40 TRP HA H 1 5.26 0.02 . 1 . . . A 40 TRP HA . 18662 1 472 . 1 1 40 40 TRP HB2 H 1 2.95 0.02 . 2 . . . A 40 TRP HB2 . 18662 1 473 . 1 1 40 40 TRP HB3 H 1 2.35 0.02 . 2 . . . A 40 TRP HB3 . 18662 1 474 . 1 1 40 40 TRP HD1 H 1 7.42 0.02 . 1 . . . A 40 TRP HD1 . 18662 1 475 . 1 1 40 40 TRP HE1 H 1 9.41 0.02 . 1 . . . A 40 TRP HE1 . 18662 1 476 . 1 1 40 40 TRP HE3 H 1 7.38 0.02 . 1 . . . A 40 TRP HE3 . 18662 1 477 . 1 1 40 40 TRP HZ2 H 1 7.31 0.02 . 1 . . . A 40 TRP HZ2 . 18662 1 478 . 1 1 40 40 TRP HZ3 H 1 6.83 0.02 . 1 . . . A 40 TRP HZ3 . 18662 1 479 . 1 1 40 40 TRP HH2 H 1 7.07 0.02 . 1 . . . A 40 TRP HH2 . 18662 1 480 . 1 1 40 40 TRP C C 13 172.1 0.2 . 1 . . . A 40 TRP C . 18662 1 481 . 1 1 40 40 TRP CA C 13 52.8 0.2 . 1 . . . A 40 TRP CA . 18662 1 482 . 1 1 40 40 TRP CB C 13 34.3 0.2 . 1 . . . A 40 TRP CB . 18662 1 483 . 1 1 40 40 TRP CD1 C 13 123.7 0.2 . 1 . . . A 40 TRP CD1 . 18662 1 484 . 1 1 40 40 TRP CE3 C 13 120.9 0.2 . 1 . . . A 40 TRP CE3 . 18662 1 485 . 1 1 40 40 TRP CZ2 C 13 114.1 0.2 . 1 . . . A 40 TRP CZ2 . 18662 1 486 . 1 1 40 40 TRP CZ3 C 13 121.6 0.2 . 1 . . . A 40 TRP CZ3 . 18662 1 487 . 1 1 40 40 TRP CH2 C 13 124.2 0.2 . 1 . . . A 40 TRP CH2 . 18662 1 488 . 1 1 40 40 TRP N N 15 124.6 0.2 . 1 . . . A 40 TRP N . 18662 1 489 . 1 1 40 40 TRP NE1 N 15 127.3 0.2 . 1 . . . A 40 TRP NE1 . 18662 1 490 . 1 1 41 41 GLU H H 1 8.01 0.02 . 1 . . . A 41 GLU H . 18662 1 491 . 1 1 41 41 GLU HA H 1 4.31 0.02 . 1 . . . A 41 GLU HA . 18662 1 492 . 1 1 41 41 GLU HB2 H 1 1.33 0.02 . 2 . . . A 41 GLU HB2 . 18662 1 493 . 1 1 41 41 GLU HB3 H 1 -0.98 0.02 . 2 . . . A 41 GLU HB3 . 18662 1 494 . 1 1 41 41 GLU HG2 H 1 1.57 0.02 . 2 . . . A 41 GLU HG2 . 18662 1 495 . 1 1 41 41 GLU HG3 H 1 0.73 0.02 . 2 . . . A 41 GLU HG3 . 18662 1 496 . 1 1 41 41 GLU C C 13 176.9 0.2 . 1 . . . A 41 GLU C . 18662 1 497 . 1 1 41 41 GLU CA C 13 53.2 0.2 . 1 . . . A 41 GLU CA . 18662 1 498 . 1 1 41 41 GLU CB C 13 32 0.2 . 1 . . . A 41 GLU CB . 18662 1 499 . 1 1 41 41 GLU CG C 13 35.9 0.2 . 1 . . . A 41 GLU CG . 18662 1 500 . 1 1 41 41 GLU N N 15 120.3 0.2 . 1 . . . A 41 GLU N . 18662 1 501 . 1 1 42 42 GLY H H 1 9.13 0.02 . 1 . . . A 42 GLY H . 18662 1 502 . 1 1 42 42 GLY HA2 H 1 4.99 0.02 . 2 . . . A 42 GLY HA2 . 18662 1 503 . 1 1 42 42 GLY HA3 H 1 3.73 0.02 . 2 . . . A 42 GLY HA3 . 18662 1 504 . 1 1 42 42 GLY C C 13 169.2 0.2 . 1 . . . A 42 GLY C . 18662 1 505 . 1 1 42 42 GLY CA C 13 45.6 0.2 . 1 . . . A 42 GLY CA . 18662 1 506 . 1 1 42 42 GLY N N 15 113.8 0.2 . 1 . . . A 42 GLY N . 18662 1 507 . 1 1 43 43 GLU H H 1 8.99 0.02 . 1 . . . A 43 GLU H . 18662 1 508 . 1 1 43 43 GLU HA H 1 5.54 0.02 . 1 . . . A 43 GLU HA . 18662 1 509 . 1 1 43 43 GLU HB2 H 1 1.92 0.02 . 2 . . . A 43 GLU HB2 . 18662 1 510 . 1 1 43 43 GLU HB3 H 1 1.92 0.02 . 2 . . . A 43 GLU HB3 . 18662 1 511 . 1 1 43 43 GLU HG2 H 1 2.41 0.02 . 2 . . . A 43 GLU HG2 . 18662 1 512 . 1 1 43 43 GLU HG3 H 1 2.03 0.02 . 2 . . . A 43 GLU HG3 . 18662 1 513 . 1 1 43 43 GLU C C 13 176.2 0.2 . 1 . . . A 43 GLU C . 18662 1 514 . 1 1 43 43 GLU CA C 13 54 0.2 . 1 . . . A 43 GLU CA . 18662 1 515 . 1 1 43 43 GLU CB C 13 35 0.2 . 1 . . . A 43 GLU CB . 18662 1 516 . 1 1 43 43 GLU CG C 13 36.3 0.2 . 1 . . . A 43 GLU CG . 18662 1 517 . 1 1 43 43 GLU N N 15 117.6 0.2 . 1 . . . A 43 GLU N . 18662 1 518 . 1 1 44 44 LYS H H 1 9.14 0.02 . 1 . . . A 44 LYS H . 18662 1 519 . 1 1 44 44 LYS HA H 1 4.78 0.02 . 1 . . . A 44 LYS HA . 18662 1 520 . 1 1 44 44 LYS HB2 H 1 2.31 0.02 . 2 . . . A 44 LYS HB2 . 18662 1 521 . 1 1 44 44 LYS HB3 H 1 2.31 0.02 . 2 . . . A 44 LYS HB3 . 18662 1 522 . 1 1 44 44 LYS HG2 H 1 1.79 0.02 . 2 . . . A 44 LYS HG2 . 18662 1 523 . 1 1 44 44 LYS HG3 H 1 1.39 0.02 . 2 . . . A 44 LYS HG3 . 18662 1 524 . 1 1 44 44 LYS HD2 H 1 2.05 0.02 . 2 . . . A 44 LYS HD2 . 18662 1 525 . 1 1 44 44 LYS HD3 H 1 1.87 0.02 . 2 . . . A 44 LYS HD3 . 18662 1 526 . 1 1 44 44 LYS HE2 H 1 3.19 0.02 . 2 . . . A 44 LYS HE2 . 18662 1 527 . 1 1 44 44 LYS HE3 H 1 3.12 0.02 . 2 . . . A 44 LYS HE3 . 18662 1 528 . 1 1 44 44 LYS C C 13 178.4 0.2 . 1 . . . A 44 LYS C . 18662 1 529 . 1 1 44 44 LYS CA C 13 56.1 0.2 . 1 . . . A 44 LYS CA . 18662 1 530 . 1 1 44 44 LYS CB C 13 34.1 0.2 . 1 . . . A 44 LYS CB . 18662 1 531 . 1 1 44 44 LYS CG C 13 26.6 0.2 . 1 . . . A 44 LYS CG . 18662 1 532 . 1 1 44 44 LYS CD C 13 29.6 0.2 . 1 . . . A 44 LYS CD . 18662 1 533 . 1 1 44 44 LYS CE C 13 42 0.2 . 1 . . . A 44 LYS CE . 18662 1 534 . 1 1 44 44 LYS N N 15 124.7 0.2 . 1 . . . A 44 LYS N . 18662 1 535 . 1 1 45 45 GLU H H 1 9.37 0.02 . 1 . . . A 45 GLU H . 18662 1 536 . 1 1 45 45 GLU HA H 1 4.07 0.02 . 1 . . . A 45 GLU HA . 18662 1 537 . 1 1 45 45 GLU HB2 H 1 2.15 0.02 . 2 . . . A 45 GLU HB2 . 18662 1 538 . 1 1 45 45 GLU HB3 H 1 2.15 0.02 . 2 . . . A 45 GLU HB3 . 18662 1 539 . 1 1 45 45 GLU HG2 H 1 2.49 0.02 . 2 . . . A 45 GLU HG2 . 18662 1 540 . 1 1 45 45 GLU HG3 H 1 2.31 0.02 . 2 . . . A 45 GLU HG3 . 18662 1 541 . 1 1 45 45 GLU C C 13 176.8 0.2 . 1 . . . A 45 GLU C . 18662 1 542 . 1 1 45 45 GLU CA C 13 59.5 0.2 . 1 . . . A 45 GLU CA . 18662 1 543 . 1 1 45 45 GLU CB C 13 29.9 0.2 . 1 . . . A 45 GLU CB . 18662 1 544 . 1 1 45 45 GLU CG C 13 37.3 0.2 . 1 . . . A 45 GLU CG . 18662 1 545 . 1 1 45 45 GLU N N 15 121.7 0.2 . 1 . . . A 45 GLU N . 18662 1 546 . 1 1 46 46 ASP H H 1 7.82 0.02 . 1 . . . A 46 ASP H . 18662 1 547 . 1 1 46 46 ASP HA H 1 4.51 0.02 . 1 . . . A 46 ASP HA . 18662 1 548 . 1 1 46 46 ASP HB2 H 1 3.08 0.02 . 2 . . . A 46 ASP HB2 . 18662 1 549 . 1 1 46 46 ASP HB3 H 1 2.63 0.02 . 2 . . . A 46 ASP HB3 . 18662 1 550 . 1 1 46 46 ASP C C 13 177.3 0.2 . 1 . . . A 46 ASP C . 18662 1 551 . 1 1 46 46 ASP CA C 13 53.5 0.2 . 1 . . . A 46 ASP CA . 18662 1 552 . 1 1 46 46 ASP CB C 13 40.2 0.2 . 1 . . . A 46 ASP CB . 18662 1 553 . 1 1 46 46 ASP N N 15 115.4 0.2 . 1 . . . A 46 ASP N . 18662 1 554 . 1 1 47 47 GLY H H 1 8.06 0.02 . 1 . . . A 47 GLY H . 18662 1 555 . 1 1 47 47 GLY HA2 H 1 4.34 0.02 . 2 . . . A 47 GLY HA2 . 18662 1 556 . 1 1 47 47 GLY HA3 H 1 3.7 0.02 . 2 . . . A 47 GLY HA3 . 18662 1 557 . 1 1 47 47 GLY C C 13 174.7 0.2 . 1 . . . A 47 GLY C . 18662 1 558 . 1 1 47 47 GLY CA C 13 45 0.2 . 1 . . . A 47 GLY CA . 18662 1 559 . 1 1 47 47 GLY N N 15 108.1 0.2 . 1 . . . A 47 GLY N . 18662 1 560 . 1 1 48 48 LEU H H 1 7.9 0.02 . 1 . . . A 48 LEU H . 18662 1 561 . 1 1 48 48 LEU HA H 1 4.31 0.02 . 1 . . . A 48 LEU HA . 18662 1 562 . 1 1 48 48 LEU HB2 H 1 1.84 0.02 . 2 . . . A 48 LEU HB2 . 18662 1 563 . 1 1 48 48 LEU HB3 H 1 1.54 0.02 . 2 . . . A 48 LEU HB3 . 18662 1 564 . 1 1 48 48 LEU HG H 1 1.71 0.02 . 1 . . . A 48 LEU HG . 18662 1 565 . 1 1 48 48 LEU HD11 H 1 1.04 0.02 . 2 . . . A 48 LEU HD1 . 18662 1 566 . 1 1 48 48 LEU HD12 H 1 1.04 0.02 . 2 . . . A 48 LEU HD1 . 18662 1 567 . 1 1 48 48 LEU HD13 H 1 1.04 0.02 . 2 . . . A 48 LEU HD1 . 18662 1 568 . 1 1 48 48 LEU HD21 H 1 1 0.02 . 2 . . . A 48 LEU HD2 . 18662 1 569 . 1 1 48 48 LEU HD22 H 1 1 0.02 . 2 . . . A 48 LEU HD2 . 18662 1 570 . 1 1 48 48 LEU HD23 H 1 1 0.02 . 2 . . . A 48 LEU HD2 . 18662 1 571 . 1 1 48 48 LEU C C 13 175.7 0.2 . 1 . . . A 48 LEU C . 18662 1 572 . 1 1 48 48 LEU CA C 13 56.5 0.2 . 1 . . . A 48 LEU CA . 18662 1 573 . 1 1 48 48 LEU CB C 13 41.9 0.2 . 1 . . . A 48 LEU CB . 18662 1 574 . 1 1 48 48 LEU CG C 13 27.5 0.2 . 1 . . . A 48 LEU CG . 18662 1 575 . 1 1 48 48 LEU CD1 C 13 24.9 0.2 . 2 . . . A 48 LEU CD1 . 18662 1 576 . 1 1 48 48 LEU CD2 C 13 24 0.2 . 2 . . . A 48 LEU CD2 . 18662 1 577 . 1 1 48 48 LEU N N 15 123.7 0.2 . 1 . . . A 48 LEU N . 18662 1 578 . 1 1 49 49 ARG H H 1 8.34 0.02 . 1 . . . A 49 ARG H . 18662 1 579 . 1 1 49 49 ARG HA H 1 5.77 0.02 . 1 . . . A 49 ARG HA . 18662 1 580 . 1 1 49 49 ARG HB2 H 1 1.8 0.02 . 2 . . . A 49 ARG HB2 . 18662 1 581 . 1 1 49 49 ARG HB3 H 1 1.8 0.02 . 2 . . . A 49 ARG HB3 . 18662 1 582 . 1 1 49 49 ARG HG2 H 1 1.73 0.02 . 2 . . . A 49 ARG HG2 . 18662 1 583 . 1 1 49 49 ARG HG3 H 1 1.58 0.02 . 2 . . . A 49 ARG HG3 . 18662 1 584 . 1 1 49 49 ARG HD2 H 1 3.14 0.02 . 2 . . . A 49 ARG HD2 . 18662 1 585 . 1 1 49 49 ARG HD3 H 1 3.06 0.02 . 2 . . . A 49 ARG HD3 . 18662 1 586 . 1 1 49 49 ARG C C 13 176.3 0.2 . 1 . . . A 49 ARG C . 18662 1 587 . 1 1 49 49 ARG CA C 13 54.3 0.2 . 1 . . . A 49 ARG CA . 18662 1 588 . 1 1 49 49 ARG CB C 13 35.1 0.2 . 1 . . . A 49 ARG CB . 18662 1 589 . 1 1 49 49 ARG CG C 13 26.8 0.2 . 1 . . . A 49 ARG CG . 18662 1 590 . 1 1 49 49 ARG CD C 13 44.2 0.2 . 1 . . . A 49 ARG CD . 18662 1 591 . 1 1 49 49 ARG N N 15 120.7 0.2 . 1 . . . A 49 ARG N . 18662 1 592 . 1 1 50 50 GLY H H 1 8.71 0.02 . 1 . . . A 50 GLY H . 18662 1 593 . 1 1 50 50 GLY HA2 H 1 4.51 0.02 . 2 . . . A 50 GLY HA2 . 18662 1 594 . 1 1 50 50 GLY HA3 H 1 4.39 0.02 . 2 . . . A 50 GLY HA3 . 18662 1 595 . 1 1 50 50 GLY C C 13 171.2 0.2 . 1 . . . A 50 GLY C . 18662 1 596 . 1 1 50 50 GLY CA C 13 46.1 0.2 . 1 . . . A 50 GLY CA . 18662 1 597 . 1 1 50 50 GLY N N 15 109.2 0.2 . 1 . . . A 50 GLY N . 18662 1 598 . 1 1 51 51 TRP H H 1 9.02 0.02 . 1 . . . A 51 TRP H . 18662 1 599 . 1 1 51 51 TRP HA H 1 5.77 0.02 . 1 . . . A 51 TRP HA . 18662 1 600 . 1 1 51 51 TRP HB2 H 1 2.85 0.02 . 2 . . . A 51 TRP HB2 . 18662 1 601 . 1 1 51 51 TRP HB3 H 1 2.85 0.02 . 2 . . . A 51 TRP HB3 . 18662 1 602 . 1 1 51 51 TRP HD1 H 1 7.51 0.02 . 1 . . . A 51 TRP HD1 . 18662 1 603 . 1 1 51 51 TRP HE1 H 1 10.03 0.02 . 1 . . . A 51 TRP HE1 . 18662 1 604 . 1 1 51 51 TRP HE3 H 1 7.15 0.02 . 1 . . . A 51 TRP HE3 . 18662 1 605 . 1 1 51 51 TRP HZ2 H 1 7.37 0.02 . 1 . . . A 51 TRP HZ2 . 18662 1 606 . 1 1 51 51 TRP HZ3 H 1 7.07 0.02 . 1 . . . A 51 TRP HZ3 . 18662 1 607 . 1 1 51 51 TRP HH2 H 1 6.98 0.02 . 1 . . . A 51 TRP HH2 . 18662 1 608 . 1 1 51 51 TRP C C 13 177.2 0.2 . 1 . . . A 51 TRP C . 18662 1 609 . 1 1 51 51 TRP CA C 13 56.7 0.2 . 1 . . . A 51 TRP CA . 18662 1 610 . 1 1 51 51 TRP CB C 13 31.3 0.2 . 1 . . . A 51 TRP CB . 18662 1 611 . 1 1 51 51 TRP CD1 C 13 128.0 0.2 . 1 . . . A 51 TRP CD1 . 18662 1 612 . 1 1 51 51 TRP CE3 C 13 119.8 0.2 . 1 . . . A 51 TRP CE3 . 18662 1 613 . 1 1 51 51 TRP CZ2 C 13 115.2 0.2 . 1 . . . A 51 TRP CZ2 . 18662 1 614 . 1 1 51 51 TRP CZ3 C 13 121.2 0.2 . 1 . . . A 51 TRP CZ3 . 18662 1 615 . 1 1 51 51 TRP CH2 C 13 123.7 0.2 . 1 . . . A 51 TRP CH2 . 18662 1 616 . 1 1 51 51 TRP N N 15 120.6 0.2 . 1 . . . A 51 TRP N . 18662 1 617 . 1 1 51 51 TRP NE1 N 15 130 0.2 . 1 . . . A 51 TRP NE1 . 18662 1 618 . 1 1 52 52 PHE H H 1 9.07 0.02 . 1 . . . A 52 PHE H . 18662 1 619 . 1 1 52 52 PHE HA H 1 4.95 0.02 . 1 . . . A 52 PHE HA . 18662 1 620 . 1 1 52 52 PHE HB2 H 1 3.34 0.02 . 2 . . . A 52 PHE HB2 . 18662 1 621 . 1 1 52 52 PHE HB3 H 1 2.64 0.02 . 2 . . . A 52 PHE HB3 . 18662 1 622 . 1 1 52 52 PHE HD1 H 1 7.06 0.02 . 3 . . . A 52 PHE HD1 . 18662 1 623 . 1 1 52 52 PHE HD2 H 1 7.06 0.02 . 3 . . . A 52 PHE HD2 . 18662 1 624 . 1 1 52 52 PHE HE1 H 1 7.06 0.02 . 3 . . . A 52 PHE HE1 . 18662 1 625 . 1 1 52 52 PHE HE2 H 1 7.06 0.02 . 3 . . . A 52 PHE HE2 . 18662 1 626 . 1 1 52 52 PHE HZ H 1 6.74 0.02 . 1 . . . A 52 PHE HZ . 18662 1 627 . 1 1 52 52 PHE CA C 13 55.6 0.2 . 1 . . . A 52 PHE CA . 18662 1 628 . 1 1 52 52 PHE CB C 13 38.8 0.2 . 1 . . . A 52 PHE CB . 18662 1 629 . 1 1 52 52 PHE CD1 C 13 133.7 0.2 . 3 . . . A 52 PHE CD1 . 18662 1 630 . 1 1 52 52 PHE CD2 C 13 133.7 0.2 . 3 . . . A 52 PHE CD2 . 18662 1 631 . 1 1 52 52 PHE CE1 C 13 130.5 0.2 . 3 . . . A 52 PHE CE1 . 18662 1 632 . 1 1 52 52 PHE CE2 C 13 130.5 0.2 . 3 . . . A 52 PHE CE2 . 18662 1 633 . 1 1 52 52 PHE CZ C 13 128.3 0.2 . 1 . . . A 52 PHE CZ . 18662 1 634 . 1 1 52 52 PHE N N 15 116.8 0.2 . 1 . . . A 52 PHE N . 18662 1 635 . 1 1 53 53 PRO HA H 1 3.66 0.02 . 1 . . . A 53 PRO HA . 18662 1 636 . 1 1 53 53 PRO HB2 H 1 1.3 0.02 . 2 . . . A 53 PRO HB2 . 18662 1 637 . 1 1 53 53 PRO HB3 H 1 1.14 0.02 . 2 . . . A 53 PRO HB3 . 18662 1 638 . 1 1 53 53 PRO HG2 H 1 0.33 0.02 . 2 . . . A 53 PRO HG2 . 18662 1 639 . 1 1 53 53 PRO HG3 H 1 0.21 0.02 . 2 . . . A 53 PRO HG3 . 18662 1 640 . 1 1 53 53 PRO HD2 H 1 1.92 0.02 . 2 . . . A 53 PRO HD2 . 18662 1 641 . 1 1 53 53 PRO HD3 H 1 1.83 0.02 . 2 . . . A 53 PRO HD3 . 18662 1 642 . 1 1 53 53 PRO C C 13 177.7 0.2 . 1 . . . A 53 PRO C . 18662 1 643 . 1 1 53 53 PRO CA C 13 61.2 0.2 . 1 . . . A 53 PRO CA . 18662 1 644 . 1 1 53 53 PRO CB C 13 30.7 0.2 . 1 . . . A 53 PRO CB . 18662 1 645 . 1 1 53 53 PRO CG C 13 27.2 0.2 . 1 . . . A 53 PRO CG . 18662 1 646 . 1 1 53 53 PRO CD C 13 49.9 0.2 . 1 . . . A 53 PRO CD . 18662 1 647 . 1 1 54 54 ALA H H 1 7.69 0.02 . 1 . . . A 54 ALA H . 18662 1 648 . 1 1 54 54 ALA HA H 1 2.87 0.02 . 1 . . . A 54 ALA HA . 18662 1 649 . 1 1 54 54 ALA HB1 H 1 -0.4 0.02 . 1 . . . A 54 ALA HB . 18662 1 650 . 1 1 54 54 ALA HB2 H 1 -0.4 0.02 . 1 . . . A 54 ALA HB . 18662 1 651 . 1 1 54 54 ALA HB3 H 1 -0.4 0.02 . 1 . . . A 54 ALA HB . 18662 1 652 . 1 1 54 54 ALA C C 13 178.2 0.2 . 1 . . . A 54 ALA C . 18662 1 653 . 1 1 54 54 ALA CA C 13 54.8 0.2 . 1 . . . A 54 ALA CA . 18662 1 654 . 1 1 54 54 ALA CB C 13 16 0.2 . 1 . . . A 54 ALA CB . 18662 1 655 . 1 1 54 54 ALA N N 15 129.5 0.2 . 1 . . . A 54 ALA N . 18662 1 656 . 1 1 55 55 SER H H 1 7.75 0.02 . 1 . . . A 55 SER H . 18662 1 657 . 1 1 55 55 SER HA H 1 4.18 0.02 . 1 . . . A 55 SER HA . 18662 1 658 . 1 1 55 55 SER HB2 H 1 4.12 0.02 . 2 . . . A 55 SER HB2 . 18662 1 659 . 1 1 55 55 SER HB3 H 1 3.79 0.02 . 2 . . . A 55 SER HB3 . 18662 1 660 . 1 1 55 55 SER C C 13 175.5 0.2 . 1 . . . A 55 SER C . 18662 1 661 . 1 1 55 55 SER CA C 13 59.4 0.2 . 1 . . . A 55 SER CA . 18662 1 662 . 1 1 55 55 SER CB C 13 63.3 0.2 . 1 . . . A 55 SER CB . 18662 1 663 . 1 1 55 55 SER N N 15 107.1 0.2 . 1 . . . A 55 SER N . 18662 1 664 . 1 1 56 56 TYR H H 1 8.2 0.02 . 1 . . . A 56 TYR H . 18662 1 665 . 1 1 56 56 TYR HA H 1 4.8 0.02 . 1 . . . A 56 TYR HA . 18662 1 666 . 1 1 56 56 TYR HB2 H 1 3.65 0.02 . 2 . . . A 56 TYR HB2 . 18662 1 667 . 1 1 56 56 TYR HB3 H 1 3.57 0.02 . 2 . . . A 56 TYR HB3 . 18662 1 668 . 1 1 56 56 TYR HD1 H 1 7.27 0.02 . 3 . . . A 56 TYR HD1 . 18662 1 669 . 1 1 56 56 TYR HD2 H 1 7.27 0.02 . 3 . . . A 56 TYR HD2 . 18662 1 670 . 1 1 56 56 TYR HE1 H 1 6.97 0.02 . 3 . . . A 56 TYR HE1 . 18662 1 671 . 1 1 56 56 TYR HE2 H 1 6.97 0.02 . 3 . . . A 56 TYR HE2 . 18662 1 672 . 1 1 56 56 TYR C C 13 175.1 0.2 . 1 . . . A 56 TYR C . 18662 1 673 . 1 1 56 56 TYR CA C 13 58.5 0.2 . 1 . . . A 56 TYR CA . 18662 1 674 . 1 1 56 56 TYR CB C 13 37.5 0.2 . 1 . . . A 56 TYR CB . 18662 1 675 . 1 1 56 56 TYR CD1 C 13 131.7 0.2 . 3 . . . A 56 TYR CD1 . 18662 1 676 . 1 1 56 56 TYR CD2 C 13 131.7 0.2 . 3 . . . A 56 TYR CD2 . 18662 1 677 . 1 1 56 56 TYR CE1 C 13 118.6 0.2 . 3 . . . A 56 TYR CE1 . 18662 1 678 . 1 1 56 56 TYR CE2 C 13 118.6 0.2 . 3 . . . A 56 TYR CE2 . 18662 1 679 . 1 1 56 56 TYR N N 15 121.4 0.2 . 1 . . . A 56 TYR N . 18662 1 680 . 1 1 57 57 VAL H H 1 7.47 0.02 . 1 . . . A 57 VAL H . 18662 1 681 . 1 1 57 57 VAL HA H 1 5.19 0.02 . 1 . . . A 57 VAL HA . 18662 1 682 . 1 1 57 57 VAL HB H 1 1.7 0.02 . 1 . . . A 57 VAL HB . 18662 1 683 . 1 1 57 57 VAL HG11 H 1 0.48 0.02 . 2 . . . A 57 VAL HG1 . 18662 1 684 . 1 1 57 57 VAL HG12 H 1 0.48 0.02 . 2 . . . A 57 VAL HG1 . 18662 1 685 . 1 1 57 57 VAL HG13 H 1 0.48 0.02 . 2 . . . A 57 VAL HG1 . 18662 1 686 . 1 1 57 57 VAL HG21 H 1 1.21 0.02 . 2 . . . A 57 VAL HG2 . 18662 1 687 . 1 1 57 57 VAL HG22 H 1 1.21 0.02 . 2 . . . A 57 VAL HG2 . 18662 1 688 . 1 1 57 57 VAL HG23 H 1 1.21 0.02 . 2 . . . A 57 VAL HG2 . 18662 1 689 . 1 1 57 57 VAL C C 13 173.3 0.2 . 1 . . . A 57 VAL C . 18662 1 690 . 1 1 57 57 VAL CA C 13 58.7 0.2 . 1 . . . A 57 VAL CA . 18662 1 691 . 1 1 57 57 VAL CB C 13 36.4 0.2 . 1 . . . A 57 VAL CB . 18662 1 692 . 1 1 57 57 VAL CG1 C 13 22.4 0.2 . 2 . . . A 57 VAL CG1 . 18662 1 693 . 1 1 57 57 VAL CG2 C 13 18.4 0.2 . 2 . . . A 57 VAL CG2 . 18662 1 694 . 1 1 57 57 VAL N N 15 109.3 0.2 . 1 . . . A 57 VAL N . 18662 1 695 . 1 1 58 58 GLN H H 1 8.77 0.02 . 1 . . . A 58 GLN H . 18662 1 696 . 1 1 58 58 GLN HA H 1 4.81 0.02 . 1 . . . A 58 GLN HA . 18662 1 697 . 1 1 58 58 GLN HB2 H 1 1.95 0.02 . 2 . . . A 58 GLN HB2 . 18662 1 698 . 1 1 58 58 GLN HB3 H 1 1.95 0.02 . 2 . . . A 58 GLN HB3 . 18662 1 699 . 1 1 58 58 GLN HG2 H 1 2.35 0.02 . 2 . . . A 58 GLN HG2 . 18662 1 700 . 1 1 58 58 GLN HG3 H 1 2.3 0.02 . 2 . . . A 58 GLN HG3 . 18662 1 701 . 1 1 58 58 GLN HE21 H 1 7.64 0.02 . 2 . . . A 58 GLN HE21 . 18662 1 702 . 1 1 58 58 GLN HE22 H 1 6.86 0.02 . 2 . . . A 58 GLN HE22 . 18662 1 703 . 1 1 58 58 GLN C C 13 175.4 0.2 . 1 . . . A 58 GLN C . 18662 1 704 . 1 1 58 58 GLN CA C 13 53.6 0.2 . 1 . . . A 58 GLN CA . 18662 1 705 . 1 1 58 58 GLN CB C 13 32.6 0.2 . 1 . . . A 58 GLN CB . 18662 1 706 . 1 1 58 58 GLN CG C 13 33.6 0.2 . 1 . . . A 58 GLN CG . 18662 1 707 . 1 1 58 58 GLN N N 15 119.7 0.2 . 1 . . . A 58 GLN N . 18662 1 708 . 1 1 58 58 GLN NE2 N 15 112.3 0.2 . 1 . . . A 58 GLN NE2 . 18662 1 709 . 1 1 59 59 LEU H H 1 9 0.02 . 1 . . . A 59 LEU H . 18662 1 710 . 1 1 59 59 LEU HA H 1 4.3 0.02 . 1 . . . A 59 LEU HA . 18662 1 711 . 1 1 59 59 LEU HB2 H 1 1.84 0.02 . 2 . . . A 59 LEU HB2 . 18662 1 712 . 1 1 59 59 LEU HB3 H 1 1.76 0.02 . 2 . . . A 59 LEU HB3 . 18662 1 713 . 1 1 59 59 LEU HG H 1 1.9 0.02 . 1 . . . A 59 LEU HG . 18662 1 714 . 1 1 59 59 LEU HD11 H 1 1 0.02 . 2 . . . A 59 LEU HD1 . 18662 1 715 . 1 1 59 59 LEU HD12 H 1 1 0.02 . 2 . . . A 59 LEU HD1 . 18662 1 716 . 1 1 59 59 LEU HD13 H 1 1 0.02 . 2 . . . A 59 LEU HD1 . 18662 1 717 . 1 1 59 59 LEU HD21 H 1 0.9 0.02 . 2 . . . A 59 LEU HD2 . 18662 1 718 . 1 1 59 59 LEU HD22 H 1 0.9 0.02 . 2 . . . A 59 LEU HD2 . 18662 1 719 . 1 1 59 59 LEU HD23 H 1 0.9 0.02 . 2 . . . A 59 LEU HD2 . 18662 1 720 . 1 1 59 59 LEU C C 13 176.6 0.2 . 1 . . . A 59 LEU C . 18662 1 721 . 1 1 59 59 LEU CA C 13 56.7 0.2 . 1 . . . A 59 LEU CA . 18662 1 722 . 1 1 59 59 LEU CB C 13 41.9 0.2 . 1 . . . A 59 LEU CB . 18662 1 723 . 1 1 59 59 LEU CG C 13 27.9 0.2 . 1 . . . A 59 LEU CG . 18662 1 724 . 1 1 59 59 LEU CD1 C 13 25.4 0.2 . 2 . . . A 59 LEU CD1 . 18662 1 725 . 1 1 59 59 LEU CD2 C 13 24.3 0.2 . 2 . . . A 59 LEU CD2 . 18662 1 726 . 1 1 59 59 LEU N N 15 128.9 0.2 . 1 . . . A 59 LEU N . 18662 1 727 . 1 1 60 60 LEU H H 1 8 0.02 . 1 . . . A 60 LEU H . 18662 1 728 . 1 1 60 60 LEU HA H 1 4.21 0.02 . 1 . . . A 60 LEU HA . 18662 1 729 . 1 1 60 60 LEU HB2 H 1 1.56 0.02 . 2 . . . A 60 LEU HB2 . 18662 1 730 . 1 1 60 60 LEU HB3 H 1 1.45 0.02 . 2 . . . A 60 LEU HB3 . 18662 1 731 . 1 1 60 60 LEU HG H 1 1.51 0.02 . 1 . . . A 60 LEU HG . 18662 1 732 . 1 1 60 60 LEU HD11 H 1 0.76 0.02 . 2 . . . A 60 LEU HD1 . 18662 1 733 . 1 1 60 60 LEU HD12 H 1 0.76 0.02 . 2 . . . A 60 LEU HD1 . 18662 1 734 . 1 1 60 60 LEU HD13 H 1 0.76 0.02 . 2 . . . A 60 LEU HD1 . 18662 1 735 . 1 1 60 60 LEU HD21 H 1 0.79 0.02 . 2 . . . A 60 LEU HD2 . 18662 1 736 . 1 1 60 60 LEU HD22 H 1 0.79 0.02 . 2 . . . A 60 LEU HD2 . 18662 1 737 . 1 1 60 60 LEU HD23 H 1 0.79 0.02 . 2 . . . A 60 LEU HD2 . 18662 1 738 . 1 1 60 60 LEU CA C 13 56.7 0.2 . 1 . . . A 60 LEU CA . 18662 1 739 . 1 1 60 60 LEU CB C 13 42.9 0.2 . 1 . . . A 60 LEU CB . 18662 1 740 . 1 1 60 60 LEU CG C 13 27.9 0.2 . 1 . . . A 60 LEU CG . 18662 1 741 . 1 1 60 60 LEU CD1 C 13 25.9 0.2 . 2 . . . A 60 LEU CD1 . 18662 1 742 . 1 1 60 60 LEU CD2 C 13 23.1 0.2 . 2 . . . A 60 LEU CD2 . 18662 1 743 . 1 1 60 60 LEU N N 15 129.1 0.2 . 1 . . . A 60 LEU N . 18662 1 stop_ save_