data_30061 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30061 _Entry.Title ; Structure of anastellin bound to beta-strands A and B from the third type III domain of fibronectin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-04-05 _Entry.Accession_date 2016-04-05 _Entry.Last_release_date 2016-04-08 _Entry.Original_release_date 2016-04-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Stine J. M. . . 30061 2 K. Briknarova K. . . . 30061 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'extracellular matrix protein' . 30061 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30061 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 418 30061 '15N chemical shifts' 91 30061 '1H chemical shifts' 651 30061 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 . . 2017-04-06 . original BMRB . 30061 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5J6Z 'BMRB Entry Tracking System' 30061 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30061 _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 ; Structure of anastellin bound to beta-strands A and B from the third type III domain of fibronectin ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Stine J. M. . . 30061 1 2 G. Ahl G. J.H. . . 30061 1 3 C. Schlenker C. . . . 30061 1 4 D. Rusnac D. V. . . 30061 1 5 K. Briknarova K. . . . 30061 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30061 _Assembly.ID 1 _Assembly.Name 'Fibronectin, Anastellin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30061 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30061 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30061 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSQTTAPDAPPDPTVDQVDD TSIVVRWSRP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 806-834' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3210.421 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CIG na 30061 1 'Cold-insoluble globulin' na 30061 1 FN na 30061 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 GLY . 30061 1 2 2 SER . 30061 1 3 3 GLN . 30061 1 4 4 THR . 30061 1 5 5 THR . 30061 1 6 6 ALA . 30061 1 7 7 PRO . 30061 1 8 8 ASP . 30061 1 9 9 ALA . 30061 1 10 10 PRO . 30061 1 11 11 PRO . 30061 1 12 12 ASP . 30061 1 13 13 PRO . 30061 1 14 14 THR . 30061 1 15 15 VAL . 30061 1 16 16 ASP . 30061 1 17 17 GLN . 30061 1 18 18 VAL . 30061 1 19 19 ASP . 30061 1 20 20 ASP . 30061 1 21 21 THR . 30061 1 22 22 SER . 30061 1 23 23 ILE . 30061 1 24 24 VAL . 30061 1 25 25 VAL . 30061 1 26 26 ARG . 30061 1 27 27 TRP . 30061 1 28 28 SER . 30061 1 29 29 ARG . 30061 1 30 30 PRO . 30061 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30061 1 . SER 2 2 30061 1 . GLN 3 3 30061 1 . THR 4 4 30061 1 . THR 5 5 30061 1 . ALA 6 6 30061 1 . PRO 7 7 30061 1 . ASP 8 8 30061 1 . ALA 9 9 30061 1 . PRO 10 10 30061 1 . PRO 11 11 30061 1 . ASP 12 12 30061 1 . PRO 13 13 30061 1 . THR 14 14 30061 1 . VAL 15 15 30061 1 . ASP 16 16 30061 1 . GLN 17 17 30061 1 . VAL 18 18 30061 1 . ASP 19 19 30061 1 . ASP 20 20 30061 1 . THR 21 21 30061 1 . SER 22 22 30061 1 . ILE 23 23 30061 1 . VAL 24 24 30061 1 . VAL 25 25 30061 1 . ARG 26 26 30061 1 . TRP 27 27 30061 1 . SER 28 28 30061 1 . ARG 29 29 30061 1 . PRO 30 30 30061 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30061 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MRGSNAPQPSHISKYILRWR PKNSVGRWKEATIPGHLNSY TIKGLKPGVVYEGQLISIQQ YGHQEVTRFDFTTTSTSTPG SRSHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10175.405 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CIG na 30061 2 'Cold-insoluble globulin' na 30061 2 FN na 30061 2 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 31 MET . 30061 2 2 32 ARG . 30061 2 3 33 GLY . 30061 2 4 34 SER . 30061 2 5 35 ASN . 30061 2 6 36 ALA . 30061 2 7 37 PRO . 30061 2 8 38 GLN . 30061 2 9 39 PRO . 30061 2 10 40 SER . 30061 2 11 41 HIS . 30061 2 12 42 ILE . 30061 2 13 43 SER . 30061 2 14 44 LYS . 30061 2 15 45 TYR . 30061 2 16 46 ILE . 30061 2 17 47 LEU . 30061 2 18 48 ARG . 30061 2 19 49 TRP . 30061 2 20 50 ARG . 30061 2 21 51 PRO . 30061 2 22 52 LYS . 30061 2 23 53 ASN . 30061 2 24 54 SER . 30061 2 25 55 VAL . 30061 2 26 56 GLY . 30061 2 27 57 ARG . 30061 2 28 58 TRP . 30061 2 29 59 LYS . 30061 2 30 60 GLU . 30061 2 31 61 ALA . 30061 2 32 62 THR . 30061 2 33 63 ILE . 30061 2 34 64 PRO . 30061 2 35 65 GLY . 30061 2 36 66 HIS . 30061 2 37 67 LEU . 30061 2 38 68 ASN . 30061 2 39 69 SER . 30061 2 40 70 TYR . 30061 2 41 71 THR . 30061 2 42 72 ILE . 30061 2 43 73 LYS . 30061 2 44 74 GLY . 30061 2 45 75 LEU . 30061 2 46 76 LYS . 30061 2 47 77 PRO . 30061 2 48 78 GLY . 30061 2 49 79 VAL . 30061 2 50 80 VAL . 30061 2 51 81 TYR . 30061 2 52 82 GLU . 30061 2 53 83 GLY . 30061 2 54 84 GLN . 30061 2 55 85 LEU . 30061 2 56 86 ILE . 30061 2 57 87 SER . 30061 2 58 88 ILE . 30061 2 59 89 GLN . 30061 2 60 90 GLN . 30061 2 61 91 TYR . 30061 2 62 92 GLY . 30061 2 63 93 HIS . 30061 2 64 94 GLN . 30061 2 65 95 GLU . 30061 2 66 96 VAL . 30061 2 67 97 THR . 30061 2 68 98 ARG . 30061 2 69 99 PHE . 30061 2 70 100 ASP . 30061 2 71 101 PHE . 30061 2 72 102 THR . 30061 2 73 103 THR . 30061 2 74 104 THR . 30061 2 75 105 SER . 30061 2 76 106 THR . 30061 2 77 107 SER . 30061 2 78 108 THR . 30061 2 79 109 PRO . 30061 2 80 110 GLY . 30061 2 81 111 SER . 30061 2 82 112 ARG . 30061 2 83 113 SER . 30061 2 84 114 HIS . 30061 2 85 115 HIS . 30061 2 86 116 HIS . 30061 2 87 117 HIS . 30061 2 88 118 HIS . 30061 2 89 119 HIS . 30061 2 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 30061 2 . ARG 2 2 30061 2 . GLY 3 3 30061 2 . SER 4 4 30061 2 . ASN 5 5 30061 2 . ALA 6 6 30061 2 . PRO 7 7 30061 2 . GLN 8 8 30061 2 . PRO 9 9 30061 2 . SER 10 10 30061 2 . HIS 11 11 30061 2 . ILE 12 12 30061 2 . SER 13 13 30061 2 . LYS 14 14 30061 2 . TYR 15 15 30061 2 . ILE 16 16 30061 2 . LEU 17 17 30061 2 . ARG 18 18 30061 2 . TRP 19 19 30061 2 . ARG 20 20 30061 2 . PRO 21 21 30061 2 . LYS 22 22 30061 2 . ASN 23 23 30061 2 . SER 24 24 30061 2 . VAL 25 25 30061 2 . GLY 26 26 30061 2 . ARG 27 27 30061 2 . TRP 28 28 30061 2 . LYS 29 29 30061 2 . GLU 30 30 30061 2 . ALA 31 31 30061 2 . THR 32 32 30061 2 . ILE 33 33 30061 2 . PRO 34 34 30061 2 . GLY 35 35 30061 2 . HIS 36 36 30061 2 . LEU 37 37 30061 2 . ASN 38 38 30061 2 . SER 39 39 30061 2 . TYR 40 40 30061 2 . THR 41 41 30061 2 . ILE 42 42 30061 2 . LYS 43 43 30061 2 . GLY 44 44 30061 2 . LEU 45 45 30061 2 . LYS 46 46 30061 2 . PRO 47 47 30061 2 . GLY 48 48 30061 2 . VAL 49 49 30061 2 . VAL 50 50 30061 2 . TYR 51 51 30061 2 . GLU 52 52 30061 2 . GLY 53 53 30061 2 . GLN 54 54 30061 2 . LEU 55 55 30061 2 . ILE 56 56 30061 2 . SER 57 57 30061 2 . ILE 58 58 30061 2 . GLN 59 59 30061 2 . GLN 60 60 30061 2 . TYR 61 61 30061 2 . GLY 62 62 30061 2 . HIS 63 63 30061 2 . GLN 64 64 30061 2 . GLU 65 65 30061 2 . VAL 66 66 30061 2 . THR 67 67 30061 2 . ARG 68 68 30061 2 . PHE 69 69 30061 2 . ASP 70 70 30061 2 . PHE 71 71 30061 2 . THR 72 72 30061 2 . THR 73 73 30061 2 . THR 74 74 30061 2 . SER 75 75 30061 2 . THR 76 76 30061 2 . SER 77 77 30061 2 . THR 78 78 30061 2 . PRO 79 79 30061 2 . GLY 80 80 30061 2 . SER 81 81 30061 2 . ARG 82 82 30061 2 . SER 83 83 30061 2 . HIS 84 84 30061 2 . HIS 85 85 30061 2 . HIS 86 86 30061 2 . HIS 87 87 30061 2 . HIS 88 88 30061 2 . HIS 89 89 30061 2 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 30061 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'FN1, FN' . 30061 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'FN1, FN' . 30061 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 30061 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli CodonPlus(DE3)-RIPL . . . . . . . . . 30061 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli M15[pREP4] . . . . . . . . . 30061 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30061 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.6 mM [U-99% 13C; U-99% 15N] AB, 0.6 mM anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 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 AB '[U-99% 13C; U-99% 15N]' . . 2 $entity_2 . . 0.6 . . mM . . . . 30061 1 2 anastellin 'natural abundance' . . 1 $entity_1 . . 0.6 . . mM . . . . 30061 1 3 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 30061 1 4 'potassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 30061 1 5 'sodium chloride' 'natural abundance' . . . . . . 140 . . mM . . . . 30061 1 6 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30061 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30061 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.6 mM AB, 0.6 mM [U-99% 13C; U-99% 15N] anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 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 AB 'natural abundance' . . 2 $entity_2 . . 0.6 . . mM . . . . 30061 2 2 anastellin '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 30061 2 3 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 30061 2 4 'potassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 30061 2 5 'sodium chloride' 'natural abundance' . . . . . . 140 . . mM . . . . 30061 2 6 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30061 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30061 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.6 mM [U-99% 15N] AB, 0.6 mM anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 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 AB '[U-99% 15N]' . . 2 $entity_2 . . 0.6 . . mM . . . . 30061 3 2 anastellin 'natural abundance' . . 1 $entity_1 . . 0.6 . . mM . . . . 30061 3 3 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 30061 3 4 'potassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 30061 3 5 'sodium chloride' 'natural abundance' . . . . . . 140 . . mM . . . . 30061 3 6 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30061 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30061 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.6 mM AB, 0.6 mM [U-99% 15N] anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 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 AB 'natural abundance' . . 2 $entity_2 . . 0.6 . . mM . . . . 30061 4 2 anastellin '[U-99% 15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 30061 4 3 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 30061 4 4 'potassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 30061 4 5 'sodium chloride' 'natural abundance' . . . . . . 140 . . mM . . . . 30061 4 6 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30061 4 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 30061 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 166 . mM 30061 1 pH 7.5 . pH 30061 1 pressure 100000 . Pa 30061 1 temperature 298 . K 30061 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30061 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30061 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30061 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30061 _Software.ID 2 _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' . . 30061 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30061 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30061 _Software.ID 3 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30061 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30061 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30061 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'NMR system' _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 30061 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Agilent 'NMR system' . 600 . . . 30061 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 30061 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 8 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 9 '3D CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 12 '3D 13C/15N-filtered, 13C(aliphatic)-edited NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 13 '2D 13C/15N-filtered, 13C(aliphatic)-selected NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 14 '3D 13C/15N-filtered, 15N-edited NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 15 '2D 13C,15N-filtered, 15N-selected NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 16 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 17 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 18 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 19 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 20 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 21 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 22 '3D H(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 23 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 24 '3D HN(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 25 '3D CCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 26 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 27 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 28 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 29 '2D HBCB(CGCD)HD' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 30 '3D 13C/15N-filtered, 13C(aliphatic)-edited NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 31 '2D 13C/15N-filtered, 13C(aliphatic)-selected NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 32 '3D 13C/15N-filtered, 13C(aromatic)-edited NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 33 '2D 13C/15N-filtered, 13C(aromatic)-selected NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 34 '3D 13C/15N-filtered, 15N-edited NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 35 '2D 13C/15N-filtered, 15N-selected NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 36 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 37 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 38 '3D 1H-15N TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 39 '2D DQF-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 40 '2D TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 41 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 42 '3D 1H-15N NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 43 '3D 1H-15N TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30061 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30061 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.755 internal indirect 0.25144953 . . . . . 30061 1 H 1 water protons . . . . ppm 4.755 internal direct 1.0 . . . . . 30061 1 N 15 water protons . . . . ppm 4.755 internal indirect 0.101329118 . . . . . 30061 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30061 _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 $chem_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' . . . 30061 1 2 '2D 1H-13C HSQC aliphatic' . . . 30061 1 3 '2D 1H-13C HSQC aromatic' . . . 30061 1 4 '3D HNCACB' . . . 30061 1 5 '3D C(CO)NH' . . . 30061 1 6 '3D H(CCO)NH' . . . 30061 1 7 '3D HNCO' . . . 30061 1 8 '3D HN(CA)CO' . . . 30061 1 9 '3D CCH-TOCSY' . . . 30061 1 10 '3D HCCH-TOCSY' . . . 30061 1 11 '3D 1H-13C NOESY aliphatic' . . . 30061 1 16 '2D 1H-15N HSQC' . . . 30061 1 17 '2D 1H-13C HSQC aliphatic' . . . 30061 1 18 '2D 1H-13C HSQC aromatic' . . . 30061 1 19 '3D HNCACB' . . . 30061 1 20 '3D CBCA(CO)NH' . . . 30061 1 21 '3D C(CO)NH' . . . 30061 1 22 '3D H(CCO)NH' . . . 30061 1 23 '3D HNCO' . . . 30061 1 24 '3D HN(CA)CO' . . . 30061 1 25 '3D CCH-TOCSY' . . . 30061 1 26 '3D HCCH-TOCSY' . . . 30061 1 27 '3D 1H-13C NOESY aliphatic' . . . 30061 1 28 '3D 1H-13C NOESY aromatic' . . . 30061 1 29 '2D HBCB(CGCD)HD' . . . 30061 1 36 '2D 1H-15N HSQC' . . . 30061 1 37 '3D 1H-15N NOESY' . . . 30061 1 38 '3D 1H-15N TOCSY' . . . 30061 1 39 '2D DQF-COSY' . . . 30061 1 40 '2D TOCSY' . . . 30061 1 41 '2D 1H-15N HSQC' . . . 30061 1 42 '3D 1H-15N NOESY' . . . 30061 1 43 '3D 1H-15N TOCSY' . . . 30061 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 30061 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 GLY HA2 H 1 3.859 0.007 . 1 . . . A 1 GLY HA2 . 30061 1 2 . 1 1 1 1 GLY HA3 H 1 3.859 0.007 . 1 . . . A 1 GLY HA3 . 30061 1 3 . 1 1 1 1 GLY CA C 13 43.978 0.131 . 1 . . . A 1 GLY CA . 30061 1 4 . 1 1 3 3 GLN HA H 1 4.462 0.005 . 1 . . . A 3 GLN HA . 30061 1 5 . 1 1 3 3 GLN HB2 H 1 2.032 0.002 . 2 . . . A 3 GLN HB2 . 30061 1 6 . 1 1 3 3 GLN HB3 H 1 2.158 0.004 . 2 . . . A 3 GLN HB3 . 30061 1 7 . 1 1 3 3 GLN HG2 H 1 2.397 0.003 . 1 . . . A 3 GLN HG2 . 30061 1 8 . 1 1 3 3 GLN HG3 H 1 2.397 0.003 . 1 . . . A 3 GLN HG3 . 30061 1 9 . 1 1 3 3 GLN HE21 H 1 7.554 0.012 . 1 . . . A 3 GLN HE21 . 30061 1 10 . 1 1 3 3 GLN HE22 H 1 6.861 0.012 . 1 . . . A 3 GLN HE22 . 30061 1 11 . 1 1 3 3 GLN CA C 13 56.192 0.167 . 1 . . . A 3 GLN CA . 30061 1 12 . 1 1 3 3 GLN CB C 13 29.676 0.181 . 1 . . . A 3 GLN CB . 30061 1 13 . 1 1 3 3 GLN CG C 13 34.017 0.123 . 1 . . . A 3 GLN CG . 30061 1 14 . 1 1 3 3 GLN NE2 N 15 112.545 0.001 . 1 . . . A 3 GLN NE2 . 30061 1 15 . 1 1 4 4 THR H H 1 8.265 0.022 . 1 . . . A 4 THR H . 30061 1 16 . 1 1 4 4 THR HA H 1 4.443 0.009 . 1 . . . A 4 THR HA . 30061 1 17 . 1 1 4 4 THR HB H 1 4.232 0.007 . 1 . . . A 4 THR HB . 30061 1 18 . 1 1 4 4 THR HG21 H 1 1.213 0.009 . 1 . . . A 4 THR HG21 . 30061 1 19 . 1 1 4 4 THR HG22 H 1 1.213 0.009 . 1 . . . A 4 THR HG22 . 30061 1 20 . 1 1 4 4 THR HG23 H 1 1.213 0.009 . 1 . . . A 4 THR HG23 . 30061 1 21 . 1 1 4 4 THR CA C 13 61.959 0.163 . 1 . . . A 4 THR CA . 30061 1 22 . 1 1 4 4 THR CB C 13 70.019 0.149 . 1 . . . A 4 THR CB . 30061 1 23 . 1 1 4 4 THR CG2 C 13 21.695 0.157 . 1 . . . A 4 THR CG2 . 30061 1 24 . 1 1 4 4 THR N N 15 115.692 0.013 . 1 . . . A 4 THR N . 30061 1 25 . 1 1 5 5 THR H H 1 8.174 0.001 . 1 . . . A 5 THR H . 30061 1 26 . 1 1 5 5 THR HA H 1 4.354 0.004 . 1 . . . A 5 THR HA . 30061 1 27 . 1 1 5 5 THR HB H 1 4.182 0.005 . 1 . . . A 5 THR HB . 30061 1 28 . 1 1 5 5 THR HG21 H 1 1.209 0.006 . 1 . . . A 5 THR HG21 . 30061 1 29 . 1 1 5 5 THR HG22 H 1 1.209 0.006 . 1 . . . A 5 THR HG22 . 30061 1 30 . 1 1 5 5 THR HG23 H 1 1.209 0.006 . 1 . . . A 5 THR HG23 . 30061 1 31 . 1 1 5 5 THR C C 13 173.821 0.000 . 1 . . . A 5 THR C . 30061 1 32 . 1 1 5 5 THR CA C 13 61.758 0.161 . 1 . . . A 5 THR CA . 30061 1 33 . 1 1 5 5 THR CB C 13 70.119 0.166 . 1 . . . A 5 THR CB . 30061 1 34 . 1 1 5 5 THR CG2 C 13 21.832 0.144 . 1 . . . A 5 THR CG2 . 30061 1 35 . 1 1 5 5 THR N N 15 116.823 0.003 . 1 . . . A 5 THR N . 30061 1 36 . 1 1 6 6 ALA H H 1 8.401 0.010 . 1 . . . A 6 ALA H . 30061 1 37 . 1 1 6 6 ALA HA H 1 4.325 0.002 . 1 . . . A 6 ALA HA . 30061 1 38 . 1 1 6 6 ALA HB1 H 1 1.524 0.001 . 1 . . . A 6 ALA HB1 . 30061 1 39 . 1 1 6 6 ALA HB2 H 1 1.524 0.001 . 1 . . . A 6 ALA HB2 . 30061 1 40 . 1 1 6 6 ALA HB3 H 1 1.524 0.001 . 1 . . . A 6 ALA HB3 . 30061 1 41 . 1 1 6 6 ALA C C 13 175.562 0.000 . 1 . . . A 6 ALA C . 30061 1 42 . 1 1 6 6 ALA CA C 13 50.760 0.103 . 1 . . . A 6 ALA CA . 30061 1 43 . 1 1 6 6 ALA CB C 13 18.459 0.137 . 1 . . . A 6 ALA CB . 30061 1 44 . 1 1 6 6 ALA N N 15 128.171 0.041 . 1 . . . A 6 ALA N . 30061 1 45 . 1 1 7 7 PRO HA H 1 4.424 0.004 . 1 . . . A 7 PRO HA . 30061 1 46 . 1 1 7 7 PRO HB2 H 1 1.927 0.008 . 2 . . . A 7 PRO HB2 . 30061 1 47 . 1 1 7 7 PRO HB3 H 1 2.282 0.011 . 2 . . . A 7 PRO HB3 . 30061 1 48 . 1 1 7 7 PRO HG2 H 1 2.014 0.006 . 1 . . . A 7 PRO HG2 . 30061 1 49 . 1 1 7 7 PRO HG3 H 1 2.014 0.006 . 1 . . . A 7 PRO HG3 . 30061 1 50 . 1 1 7 7 PRO HD2 H 1 3.674 0.015 . 2 . . . A 7 PRO HD2 . 30061 1 51 . 1 1 7 7 PRO HD3 H 1 3.806 0.008 . 2 . . . A 7 PRO HD3 . 30061 1 52 . 1 1 7 7 PRO C C 13 176.529 0.000 . 1 . . . A 7 PRO C . 30061 1 53 . 1 1 7 7 PRO CA C 13 63.402 0.095 . 1 . . . A 7 PRO CA . 30061 1 54 . 1 1 7 7 PRO CB C 13 32.207 0.135 . 1 . . . A 7 PRO CB . 30061 1 55 . 1 1 7 7 PRO CG C 13 27.478 0.170 . 1 . . . A 7 PRO CG . 30061 1 56 . 1 1 7 7 PRO CD C 13 50.559 0.116 . 1 . . . A 7 PRO CD . 30061 1 57 . 1 1 8 8 ASP H H 1 8.345 0.003 . 1 . . . A 8 ASP H . 30061 1 58 . 1 1 8 8 ASP HA H 1 4.561 0.005 . 1 . . . A 8 ASP HA . 30061 1 59 . 1 1 8 8 ASP HB2 H 1 2.645 0.008 . 1 . . . A 8 ASP HB2 . 30061 1 60 . 1 1 8 8 ASP HB3 H 1 2.645 0.008 . 1 . . . A 8 ASP HB3 . 30061 1 61 . 1 1 8 8 ASP C C 13 175.430 0.006 . 1 . . . A 8 ASP C . 30061 1 62 . 1 1 8 8 ASP CA C 13 54.186 0.114 . 1 . . . A 8 ASP CA . 30061 1 63 . 1 1 8 8 ASP CB C 13 41.180 0.125 . 1 . . . A 8 ASP CB . 30061 1 64 . 1 1 8 8 ASP N N 15 119.770 0.047 . 1 . . . A 8 ASP N . 30061 1 65 . 1 1 9 9 ALA H H 1 8.134 0.020 . 1 . . . A 9 ALA H . 30061 1 66 . 1 1 9 9 ALA HA H 1 4.619 0.013 . 1 . . . A 9 ALA HA . 30061 1 67 . 1 1 9 9 ALA HB1 H 1 1.376 0.004 . 1 . . . A 9 ALA HB1 . 30061 1 68 . 1 1 9 9 ALA HB2 H 1 1.376 0.004 . 1 . . . A 9 ALA HB2 . 30061 1 69 . 1 1 9 9 ALA HB3 H 1 1.376 0.004 . 1 . . . A 9 ALA HB3 . 30061 1 70 . 1 1 9 9 ALA C C 13 174.808 0.000 . 1 . . . A 9 ALA C . 30061 1 71 . 1 1 9 9 ALA CA C 13 50.702 0.040 . 1 . . . A 9 ALA CA . 30061 1 72 . 1 1 9 9 ALA CB C 13 18.781 0.043 . 1 . . . A 9 ALA CB . 30061 1 73 . 1 1 9 9 ALA N N 15 124.990 0.114 . 1 . . . A 9 ALA N . 30061 1 74 . 1 1 10 10 PRO HA H 1 4.494 0.005 . 1 . . . A 10 PRO HA . 30061 1 75 . 1 1 10 10 PRO HB2 H 1 1.733 0.004 . 2 . . . A 10 PRO HB2 . 30061 1 76 . 1 1 10 10 PRO HB3 H 1 2.214 0.002 . 2 . . . A 10 PRO HB3 . 30061 1 77 . 1 1 10 10 PRO HG2 H 1 2.012 0.016 . 1 . . . A 10 PRO HG2 . 30061 1 78 . 1 1 10 10 PRO HG3 H 1 2.012 0.016 . 1 . . . A 10 PRO HG3 . 30061 1 79 . 1 1 10 10 PRO HD2 H 1 3.809 0.004 . 2 . . . A 10 PRO HD2 . 30061 1 80 . 1 1 10 10 PRO HD3 H 1 3.648 0.009 . 2 . . . A 10 PRO HD3 . 30061 1 81 . 1 1 10 10 PRO CA C 13 63.303 0.063 . 1 . . . A 10 PRO CA . 30061 1 82 . 1 1 10 10 PRO CB C 13 32.589 0.039 . 1 . . . A 10 PRO CB . 30061 1 83 . 1 1 10 10 PRO CG C 13 27.807 0.000 . 1 . . . A 10 PRO CG . 30061 1 84 . 1 1 10 10 PRO CD C 13 50.612 0.024 . 1 . . . A 10 PRO CD . 30061 1 85 . 1 1 11 11 PRO C C 13 175.278 0.000 . 1 . . . A 11 PRO C . 30061 1 86 . 1 1 11 11 PRO CA C 13 63.039 0.000 . 1 . . . A 11 PRO CA . 30061 1 87 . 1 1 11 11 PRO CB C 13 32.158 0.000 . 1 . . . A 11 PRO CB . 30061 1 88 . 1 1 11 11 PRO CG C 13 27.391 0.000 . 1 . . . A 11 PRO CG . 30061 1 89 . 1 1 11 11 PRO CD C 13 50.353 0.000 . 1 . . . A 11 PRO CD . 30061 1 90 . 1 1 12 12 ASP H H 1 7.946 0.002 . 1 . . . A 12 ASP H . 30061 1 91 . 1 1 12 12 ASP HA H 1 4.785 0.005 . 1 . . . A 12 ASP HA . 30061 1 92 . 1 1 12 12 ASP HB2 H 1 2.540 0.027 . 1 . . . A 12 ASP HB2 . 30061 1 93 . 1 1 12 12 ASP HB3 H 1 2.552 0.009 . 1 . . . A 12 ASP HB3 . 30061 1 94 . 1 1 12 12 ASP C C 13 174.369 0.000 . 1 . . . A 12 ASP C . 30061 1 95 . 1 1 12 12 ASP CA C 13 52.276 0.022 . 1 . . . A 12 ASP CA . 30061 1 96 . 1 1 12 12 ASP CB C 13 43.856 0.057 . 1 . . . A 12 ASP CB . 30061 1 97 . 1 1 12 12 ASP N N 15 120.353 0.110 . 1 . . . A 12 ASP N . 30061 1 98 . 1 1 13 13 PRO HA H 1 4.848 0.006 . 1 . . . A 13 PRO HA . 30061 1 99 . 1 1 13 13 PRO HB2 H 1 0.947 0.015 . 2 . . . A 13 PRO HB2 . 30061 1 100 . 1 1 13 13 PRO HB3 H 1 1.585 0.004 . 2 . . . A 13 PRO HB3 . 30061 1 101 . 1 1 13 13 PRO HG2 H 1 1.349 0.010 . 2 . . . A 13 PRO HG2 . 30061 1 102 . 1 1 13 13 PRO HG3 H 1 1.416 0.020 . 2 . . . A 13 PRO HG3 . 30061 1 103 . 1 1 13 13 PRO HD2 H 1 3.532 0.028 . 2 . . . A 13 PRO HD2 . 30061 1 104 . 1 1 13 13 PRO HD3 H 1 3.614 0.028 . 2 . . . A 13 PRO HD3 . 30061 1 105 . 1 1 13 13 PRO C C 13 176.393 0.000 . 1 . . . A 13 PRO C . 30061 1 106 . 1 1 13 13 PRO CA C 13 62.767 0.037 . 1 . . . A 13 PRO CA . 30061 1 107 . 1 1 13 13 PRO CB C 13 32.212 0.046 . 1 . . . A 13 PRO CB . 30061 1 108 . 1 1 13 13 PRO CG C 13 27.494 0.055 . 1 . . . A 13 PRO CG . 30061 1 109 . 1 1 13 13 PRO CD C 13 50.461 0.109 . 1 . . . A 13 PRO CD . 30061 1 110 . 1 1 14 14 THR H H 1 9.110 0.008 . 1 . . . A 14 THR H . 30061 1 111 . 1 1 14 14 THR HA H 1 4.453 0.005 . 1 . . . A 14 THR HA . 30061 1 112 . 1 1 14 14 THR HB H 1 4.027 0.005 . 1 . . . A 14 THR HB . 30061 1 113 . 1 1 14 14 THR HG21 H 1 1.130 0.005 . 1 . . . A 14 THR HG21 . 30061 1 114 . 1 1 14 14 THR HG22 H 1 1.130 0.005 . 1 . . . A 14 THR HG22 . 30061 1 115 . 1 1 14 14 THR HG23 H 1 1.130 0.005 . 1 . . . A 14 THR HG23 . 30061 1 116 . 1 1 14 14 THR C C 13 172.825 0.000 . 1 . . . A 14 THR C . 30061 1 117 . 1 1 14 14 THR CA C 13 61.193 0.051 . 1 . . . A 14 THR CA . 30061 1 118 . 1 1 14 14 THR CB C 13 71.507 0.067 . 1 . . . A 14 THR CB . 30061 1 119 . 1 1 14 14 THR CG2 C 13 21.590 0.111 . 1 . . . A 14 THR CG2 . 30061 1 120 . 1 1 14 14 THR N N 15 116.288 0.063 . 1 . . . A 14 THR N . 30061 1 121 . 1 1 15 15 VAL H H 1 8.299 0.004 . 1 . . . A 15 VAL H . 30061 1 122 . 1 1 15 15 VAL HA H 1 4.839 0.011 . 1 . . . A 15 VAL HA . 30061 1 123 . 1 1 15 15 VAL HB H 1 1.981 0.003 . 1 . . . A 15 VAL HB . 30061 1 124 . 1 1 15 15 VAL HG11 H 1 0.876 0.018 . 2 . . . A 15 VAL HG11 . 30061 1 125 . 1 1 15 15 VAL HG12 H 1 0.876 0.018 . 2 . . . A 15 VAL HG12 . 30061 1 126 . 1 1 15 15 VAL HG13 H 1 0.876 0.018 . 2 . . . A 15 VAL HG13 . 30061 1 127 . 1 1 15 15 VAL HG21 H 1 0.788 0.013 . 2 . . . A 15 VAL HG21 . 30061 1 128 . 1 1 15 15 VAL HG22 H 1 0.788 0.013 . 2 . . . A 15 VAL HG22 . 30061 1 129 . 1 1 15 15 VAL HG23 H 1 0.788 0.013 . 2 . . . A 15 VAL HG23 . 30061 1 130 . 1 1 15 15 VAL C C 13 175.291 0.000 . 1 . . . A 15 VAL C . 30061 1 131 . 1 1 15 15 VAL CA C 13 61.164 0.175 . 1 . . . A 15 VAL CA . 30061 1 132 . 1 1 15 15 VAL CB C 13 34.737 0.012 . 1 . . . A 15 VAL CB . 30061 1 133 . 1 1 15 15 VAL CG1 C 13 21.102 0.038 . 2 . . . A 15 VAL CG1 . 30061 1 134 . 1 1 15 15 VAL CG2 C 13 22.205 0.053 . 2 . . . A 15 VAL CG2 . 30061 1 135 . 1 1 15 15 VAL N N 15 120.888 0.078 . 1 . . . A 15 VAL N . 30061 1 136 . 1 1 16 16 ASP H H 1 8.978 0.009 . 1 . . . A 16 ASP H . 30061 1 137 . 1 1 16 16 ASP HA H 1 5.001 0.009 . 1 . . . A 16 ASP HA . 30061 1 138 . 1 1 16 16 ASP HB2 H 1 2.529 0.008 . 2 . . . A 16 ASP HB2 . 30061 1 139 . 1 1 16 16 ASP HB3 H 1 2.373 0.009 . 2 . . . A 16 ASP HB3 . 30061 1 140 . 1 1 16 16 ASP C C 13 175.100 0.000 . 1 . . . A 16 ASP C . 30061 1 141 . 1 1 16 16 ASP CA C 13 52.880 0.085 . 1 . . . A 16 ASP CA . 30061 1 142 . 1 1 16 16 ASP CB C 13 43.652 0.033 . 1 . . . A 16 ASP CB . 30061 1 143 . 1 1 16 16 ASP N N 15 126.501 0.069 . 1 . . . A 16 ASP N . 30061 1 144 . 1 1 17 17 GLN HA H 1 3.756 0.000 . 1 . . . A 17 GLN HA . 30061 1 145 . 1 1 17 17 GLN HB2 H 1 2.108 0.017 . 2 . . . A 17 GLN HB2 . 30061 1 146 . 1 1 17 17 GLN HB3 H 1 2.057 0.008 . 2 . . . A 17 GLN HB3 . 30061 1 147 . 1 1 17 17 GLN HG2 H 1 2.342 0.010 . 1 . . . A 17 GLN HG2 . 30061 1 148 . 1 1 17 17 GLN HG3 H 1 2.342 0.010 . 1 . . . A 17 GLN HG3 . 30061 1 149 . 1 1 17 17 GLN HE21 H 1 7.149 0.004 . 1 . . . A 17 GLN HE21 . 30061 1 150 . 1 1 17 17 GLN HE22 H 1 7.399 0.002 . 1 . . . A 17 GLN HE22 . 30061 1 151 . 1 1 17 17 GLN CA C 13 57.775 0.000 . 1 . . . A 17 GLN CA . 30061 1 152 . 1 1 17 17 GLN CB C 13 30.000 0.042 . 1 . . . A 17 GLN CB . 30061 1 153 . 1 1 17 17 GLN CG C 13 36.501 0.058 . 1 . . . A 17 GLN CG . 30061 1 154 . 1 1 17 17 GLN NE2 N 15 112.035 0.081 . 1 . . . A 17 GLN NE2 . 30061 1 155 . 1 1 19 19 ASP HA H 1 4.651 0.007 . 1 . . . A 19 ASP HA . 30061 1 156 . 1 1 19 19 ASP HB2 H 1 3.151 0.008 . 2 . . . A 19 ASP HB2 . 30061 1 157 . 1 1 19 19 ASP HB3 H 1 2.900 0.003 . 2 . . . A 19 ASP HB3 . 30061 1 158 . 1 1 19 19 ASP C C 13 175.566 0.000 . 1 . . . A 19 ASP C . 30061 1 159 . 1 1 19 19 ASP CA C 13 53.546 0.073 . 1 . . . A 19 ASP CA . 30061 1 160 . 1 1 19 19 ASP CB C 13 40.923 0.074 . 1 . . . A 19 ASP CB . 30061 1 161 . 1 1 20 20 ASP H H 1 8.445 0.009 . 1 . . . A 20 ASP H . 30061 1 162 . 1 1 20 20 ASP HA H 1 4.378 0.004 . 1 . . . A 20 ASP HA . 30061 1 163 . 1 1 20 20 ASP HB2 H 1 2.729 0.002 . 1 . . . A 20 ASP HB2 . 30061 1 164 . 1 1 20 20 ASP HB3 H 1 2.729 0.002 . 1 . . . A 20 ASP HB3 . 30061 1 165 . 1 1 20 20 ASP C C 13 176.435 0.000 . 1 . . . A 20 ASP C . 30061 1 166 . 1 1 20 20 ASP CA C 13 57.200 0.072 . 1 . . . A 20 ASP CA . 30061 1 167 . 1 1 20 20 ASP CB C 13 40.954 0.046 . 1 . . . A 20 ASP CB . 30061 1 168 . 1 1 20 20 ASP N N 15 114.493 0.066 . 1 . . . A 20 ASP N . 30061 1 169 . 1 1 21 21 THR H H 1 8.280 0.019 . 1 . . . A 21 THR H . 30061 1 170 . 1 1 21 21 THR HA H 1 4.667 0.013 . 1 . . . A 21 THR HA . 30061 1 171 . 1 1 21 21 THR HB H 1 4.668 0.016 . 1 . . . A 21 THR HB . 30061 1 172 . 1 1 21 21 THR HG21 H 1 1.152 0.012 . 1 . . . A 21 THR HG21 . 30061 1 173 . 1 1 21 21 THR HG22 H 1 1.152 0.012 . 1 . . . A 21 THR HG22 . 30061 1 174 . 1 1 21 21 THR HG23 H 1 1.152 0.012 . 1 . . . A 21 THR HG23 . 30061 1 175 . 1 1 21 21 THR C C 13 173.947 0.000 . 1 . . . A 21 THR C . 30061 1 176 . 1 1 21 21 THR CA C 13 60.363 0.009 . 1 . . . A 21 THR CA . 30061 1 177 . 1 1 21 21 THR CB C 13 71.567 0.011 . 1 . . . A 21 THR CB . 30061 1 178 . 1 1 21 21 THR CG2 C 13 21.416 0.054 . 1 . . . A 21 THR CG2 . 30061 1 179 . 1 1 21 21 THR N N 15 104.718 0.108 . 1 . . . A 21 THR N . 30061 1 180 . 1 1 22 22 SER H H 1 7.628 0.011 . 1 . . . A 22 SER H . 30061 1 181 . 1 1 22 22 SER HA H 1 5.526 0.011 . 1 . . . A 22 SER HA . 30061 1 182 . 1 1 22 22 SER HB2 H 1 3.512 0.005 . 2 . . . A 22 SER HB2 . 30061 1 183 . 1 1 22 22 SER HB3 H 1 3.665 0.013 . 2 . . . A 22 SER HB3 . 30061 1 184 . 1 1 22 22 SER C C 13 172.932 0.000 . 1 . . . A 22 SER C . 30061 1 185 . 1 1 22 22 SER CA C 13 57.506 0.063 . 1 . . . A 22 SER CA . 30061 1 186 . 1 1 22 22 SER CB C 13 66.640 0.019 . 1 . . . A 22 SER CB . 30061 1 187 . 1 1 22 22 SER N N 15 115.996 0.079 . 1 . . . A 22 SER N . 30061 1 188 . 1 1 23 23 ILE HA H 1 4.821 0.005 . 1 . . . A 23 ILE HA . 30061 1 189 . 1 1 23 23 ILE HB H 1 1.547 0.009 . 1 . . . A 23 ILE HB . 30061 1 190 . 1 1 23 23 ILE HG12 H 1 0.516 0.018 . 2 . . . A 23 ILE HG12 . 30061 1 191 . 1 1 23 23 ILE HG13 H 1 1.007 0.016 . 2 . . . A 23 ILE HG13 . 30061 1 192 . 1 1 23 23 ILE HG21 H 1 0.628 0.011 . 1 . . . A 23 ILE HG21 . 30061 1 193 . 1 1 23 23 ILE HG22 H 1 0.628 0.011 . 1 . . . A 23 ILE HG22 . 30061 1 194 . 1 1 23 23 ILE HG23 H 1 0.628 0.011 . 1 . . . A 23 ILE HG23 . 30061 1 195 . 1 1 23 23 ILE HD11 H 1 0.077 0.006 . 1 . . . A 23 ILE HD11 . 30061 1 196 . 1 1 23 23 ILE HD12 H 1 0.077 0.006 . 1 . . . A 23 ILE HD12 . 30061 1 197 . 1 1 23 23 ILE HD13 H 1 0.077 0.006 . 1 . . . A 23 ILE HD13 . 30061 1 198 . 1 1 23 23 ILE C C 13 173.046 0.000 . 1 . . . A 23 ILE C . 30061 1 199 . 1 1 23 23 ILE CA C 13 59.139 0.010 . 1 . . . A 23 ILE CA . 30061 1 200 . 1 1 23 23 ILE CB C 13 43.137 0.022 . 1 . . . A 23 ILE CB . 30061 1 201 . 1 1 23 23 ILE CG1 C 13 26.601 0.016 . 1 . . . A 23 ILE CG1 . 30061 1 202 . 1 1 23 23 ILE CG2 C 13 19.254 0.012 . 1 . . . A 23 ILE CG2 . 30061 1 203 . 1 1 23 23 ILE CD1 C 13 15.202 0.032 . 1 . . . A 23 ILE CD1 . 30061 1 204 . 1 1 24 24 VAL H H 1 8.822 0.017 . 1 . . . A 24 VAL H . 30061 1 205 . 1 1 24 24 VAL HA H 1 4.581 0.010 . 1 . . . A 24 VAL HA . 30061 1 206 . 1 1 24 24 VAL HB H 1 1.772 0.006 . 1 . . . A 24 VAL HB . 30061 1 207 . 1 1 24 24 VAL HG11 H 1 0.667 0.006 . 2 . . . A 24 VAL HG11 . 30061 1 208 . 1 1 24 24 VAL HG12 H 1 0.667 0.006 . 2 . . . A 24 VAL HG12 . 30061 1 209 . 1 1 24 24 VAL HG13 H 1 0.667 0.006 . 2 . . . A 24 VAL HG13 . 30061 1 210 . 1 1 24 24 VAL HG21 H 1 0.746 0.009 . 2 . . . A 24 VAL HG21 . 30061 1 211 . 1 1 24 24 VAL HG22 H 1 0.746 0.009 . 2 . . . A 24 VAL HG22 . 30061 1 212 . 1 1 24 24 VAL HG23 H 1 0.746 0.009 . 2 . . . A 24 VAL HG23 . 30061 1 213 . 1 1 24 24 VAL C C 13 174.822 0.000 . 1 . . . A 24 VAL C . 30061 1 214 . 1 1 24 24 VAL CA C 13 61.259 0.066 . 1 . . . A 24 VAL CA . 30061 1 215 . 1 1 24 24 VAL CB C 13 34.422 0.013 . 1 . . . A 24 VAL CB . 30061 1 216 . 1 1 24 24 VAL CG1 C 13 21.151 0.014 . 2 . . . A 24 VAL CG1 . 30061 1 217 . 1 1 24 24 VAL CG2 C 13 21.691 0.025 . 2 . . . A 24 VAL CG2 . 30061 1 218 . 1 1 24 24 VAL N N 15 121.870 0.088 . 1 . . . A 24 VAL N . 30061 1 219 . 1 1 25 25 VAL H H 1 8.777 0.007 . 1 . . . A 25 VAL H . 30061 1 220 . 1 1 25 25 VAL HA H 1 4.688 0.013 . 1 . . . A 25 VAL HA . 30061 1 221 . 1 1 25 25 VAL HB H 1 1.990 0.011 . 1 . . . A 25 VAL HB . 30061 1 222 . 1 1 25 25 VAL HG11 H 1 0.677 0.011 . 2 . . . A 25 VAL HG11 . 30061 1 223 . 1 1 25 25 VAL HG12 H 1 0.677 0.011 . 2 . . . A 25 VAL HG12 . 30061 1 224 . 1 1 25 25 VAL HG13 H 1 0.677 0.011 . 2 . . . A 25 VAL HG13 . 30061 1 225 . 1 1 25 25 VAL HG21 H 1 0.826 0.008 . 2 . . . A 25 VAL HG21 . 30061 1 226 . 1 1 25 25 VAL HG22 H 1 0.826 0.008 . 2 . . . A 25 VAL HG22 . 30061 1 227 . 1 1 25 25 VAL HG23 H 1 0.826 0.008 . 2 . . . A 25 VAL HG23 . 30061 1 228 . 1 1 25 25 VAL C C 13 174.113 0.000 . 1 . . . A 25 VAL C . 30061 1 229 . 1 1 25 25 VAL CA C 13 60.505 0.079 . 1 . . . A 25 VAL CA . 30061 1 230 . 1 1 25 25 VAL CB C 13 33.601 0.033 . 1 . . . A 25 VAL CB . 30061 1 231 . 1 1 25 25 VAL CG1 C 13 22.259 0.009 . 2 . . . A 25 VAL CG1 . 30061 1 232 . 1 1 25 25 VAL CG2 C 13 21.808 0.031 . 2 . . . A 25 VAL CG2 . 30061 1 233 . 1 1 25 25 VAL N N 15 128.033 0.086 . 1 . . . A 25 VAL N . 30061 1 234 . 1 1 26 26 ARG H H 1 8.770 0.008 . 1 . . . A 26 ARG H . 30061 1 235 . 1 1 26 26 ARG HA H 1 4.727 0.018 . 1 . . . A 26 ARG HA . 30061 1 236 . 1 1 26 26 ARG HB2 H 1 1.434 0.012 . 2 . . . A 26 ARG HB2 . 30061 1 237 . 1 1 26 26 ARG HB3 H 1 1.481 0.015 . 2 . . . A 26 ARG HB3 . 30061 1 238 . 1 1 26 26 ARG HG2 H 1 1.272 0.005 . 1 . . . A 26 ARG HG2 . 30061 1 239 . 1 1 26 26 ARG HG3 H 1 1.272 0.004 . 1 . . . A 26 ARG HG3 . 30061 1 240 . 1 1 26 26 ARG HD2 H 1 2.919 0.003 . 1 . . . A 26 ARG HD2 . 30061 1 241 . 1 1 26 26 ARG HD3 H 1 2.919 0.003 . 1 . . . A 26 ARG HD3 . 30061 1 242 . 1 1 26 26 ARG HE H 1 7.543 0.023 . 1 . . . A 26 ARG HE . 30061 1 243 . 1 1 26 26 ARG C C 13 174.825 0.000 . 1 . . . A 26 ARG C . 30061 1 244 . 1 1 26 26 ARG CA C 13 54.694 0.057 . 1 . . . A 26 ARG CA . 30061 1 245 . 1 1 26 26 ARG CB C 13 33.700 0.028 . 1 . . . A 26 ARG CB . 30061 1 246 . 1 1 26 26 ARG CG C 13 28.255 0.010 . 1 . . . A 26 ARG CG . 30061 1 247 . 1 1 26 26 ARG CD C 13 43.405 0.029 . 1 . . . A 26 ARG CD . 30061 1 248 . 1 1 26 26 ARG N N 15 124.498 0.072 . 1 . . . A 26 ARG N . 30061 1 249 . 1 1 26 26 ARG NE N 15 85.684 0.088 . 1 . . . A 26 ARG NE . 30061 1 250 . 1 1 27 27 TRP H H 1 7.574 0.003 . 1 . . . A 27 TRP H . 30061 1 251 . 1 1 27 27 TRP HA H 1 5.015 0.007 . 1 . . . A 27 TRP HA . 30061 1 252 . 1 1 27 27 TRP HB2 H 1 2.788 0.009 . 2 . . . A 27 TRP HB2 . 30061 1 253 . 1 1 27 27 TRP HB3 H 1 3.031 0.009 . 2 . . . A 27 TRP HB3 . 30061 1 254 . 1 1 27 27 TRP HD1 H 1 6.701 0.009 . 1 . . . A 27 TRP HD1 . 30061 1 255 . 1 1 27 27 TRP HE1 H 1 7.383 0.008 . 1 . . . A 27 TRP HE1 . 30061 1 256 . 1 1 27 27 TRP HE3 H 1 6.701 0.007 . 1 . . . A 27 TRP HE3 . 30061 1 257 . 1 1 27 27 TRP HZ2 H 1 6.462 0.012 . 1 . . . A 27 TRP HZ2 . 30061 1 258 . 1 1 27 27 TRP HZ3 H 1 6.479 0.013 . 1 . . . A 27 TRP HZ3 . 30061 1 259 . 1 1 27 27 TRP HH2 H 1 6.478 0.012 . 1 . . . A 27 TRP HH2 . 30061 1 260 . 1 1 27 27 TRP C C 13 174.417 0.000 . 1 . . . A 27 TRP C . 30061 1 261 . 1 1 27 27 TRP CA C 13 56.154 0.048 . 1 . . . A 27 TRP CA . 30061 1 262 . 1 1 27 27 TRP CB C 13 30.290 0.023 . 1 . . . A 27 TRP CB . 30061 1 263 . 1 1 27 27 TRP CD1 C 13 126.150 0.000 . 1 . . . A 27 TRP CD1 . 30061 1 264 . 1 1 27 27 TRP CE3 C 13 120.541 0.000 . 1 . . . A 27 TRP CE3 . 30061 1 265 . 1 1 27 27 TRP CZ2 C 13 113.230 0.000 . 1 . . . A 27 TRP CZ2 . 30061 1 266 . 1 1 27 27 TRP CZ3 C 13 120.540 0.000 . 1 . . . A 27 TRP CZ3 . 30061 1 267 . 1 1 27 27 TRP CH2 C 13 122.783 0.000 . 1 . . . A 27 TRP CH2 . 30061 1 268 . 1 1 27 27 TRP N N 15 117.975 0.059 . 1 . . . A 27 TRP N . 30061 1 269 . 1 1 27 27 TRP NE1 N 15 126.797 0.095 . 1 . . . A 27 TRP NE1 . 30061 1 270 . 1 1 28 28 SER H H 1 8.682 0.008 . 1 . . . A 28 SER H . 30061 1 271 . 1 1 28 28 SER HA H 1 4.501 0.008 . 1 . . . A 28 SER HA . 30061 1 272 . 1 1 28 28 SER HB2 H 1 3.809 0.007 . 1 . . . A 28 SER HB2 . 30061 1 273 . 1 1 28 28 SER HB3 H 1 3.809 0.007 . 1 . . . A 28 SER HB3 . 30061 1 274 . 1 1 28 28 SER C C 13 174.033 0.000 . 1 . . . A 28 SER C . 30061 1 275 . 1 1 28 28 SER CA C 13 58.195 0.110 . 1 . . . A 28 SER CA . 30061 1 276 . 1 1 28 28 SER CB C 13 64.375 0.039 . 1 . . . A 28 SER CB . 30061 1 277 . 1 1 28 28 SER N N 15 115.589 0.089 . 1 . . . A 28 SER N . 30061 1 278 . 1 1 29 29 ARG H H 1 8.499 0.011 . 1 . . . A 29 ARG H . 30061 1 279 . 1 1 29 29 ARG HA H 1 4.728 0.018 . 1 . . . A 29 ARG HA . 30061 1 280 . 1 1 29 29 ARG HB2 H 1 1.755 0.008 . 2 . . . A 29 ARG HB2 . 30061 1 281 . 1 1 29 29 ARG HB3 H 1 1.948 0.011 . 2 . . . A 29 ARG HB3 . 30061 1 282 . 1 1 29 29 ARG HG2 H 1 1.752 0.008 . 1 . . . A 29 ARG HG2 . 30061 1 283 . 1 1 29 29 ARG HG3 H 1 1.756 0.002 . 1 . . . A 29 ARG HG3 . 30061 1 284 . 1 1 29 29 ARG HD2 H 1 3.271 0.003 . 1 . . . A 29 ARG HD2 . 30061 1 285 . 1 1 29 29 ARG HD3 H 1 3.271 0.003 . 1 . . . A 29 ARG HD3 . 30061 1 286 . 1 1 29 29 ARG C C 13 173.516 0.000 . 1 . . . A 29 ARG C . 30061 1 287 . 1 1 29 29 ARG CA C 13 54.207 0.022 . 1 . . . A 29 ARG CA . 30061 1 288 . 1 1 29 29 ARG CB C 13 30.723 0.027 . 1 . . . A 29 ARG CB . 30061 1 289 . 1 1 29 29 ARG CG C 13 27.467 0.019 . 1 . . . A 29 ARG CG . 30061 1 290 . 1 1 29 29 ARG CD C 13 43.686 0.016 . 1 . . . A 29 ARG CD . 30061 1 291 . 1 1 29 29 ARG N N 15 124.017 0.073 . 1 . . . A 29 ARG N . 30061 1 292 . 1 1 30 30 PRO HA H 1 4.274 0.006 . 1 . . . A 30 PRO HA . 30061 1 293 . 1 1 30 30 PRO HB2 H 1 2.272 0.010 . 2 . . . A 30 PRO HB2 . 30061 1 294 . 1 1 30 30 PRO HB3 H 1 1.925 0.005 . 2 . . . A 30 PRO HB3 . 30061 1 295 . 1 1 30 30 PRO HG2 H 1 2.030 0.014 . 1 . . . A 30 PRO HG2 . 30061 1 296 . 1 1 30 30 PRO HG3 H 1 2.030 0.013 . 1 . . . A 30 PRO HG3 . 30061 1 297 . 1 1 30 30 PRO HD2 H 1 3.699 0.008 . 2 . . . A 30 PRO HD2 . 30061 1 298 . 1 1 30 30 PRO HD3 H 1 3.872 0.007 . 2 . . . A 30 PRO HD3 . 30061 1 299 . 1 1 30 30 PRO CA C 13 65.110 0.078 . 1 . . . A 30 PRO CA . 30061 1 300 . 1 1 30 30 PRO CB C 13 32.399 0.011 . 1 . . . A 30 PRO CB . 30061 1 301 . 1 1 30 30 PRO CG C 13 27.632 0.137 . 1 . . . A 30 PRO CG . 30061 1 302 . 1 1 30 30 PRO CD C 13 50.663 0.031 . 1 . . . A 30 PRO CD . 30061 1 303 . 2 2 1 1 MET HA H 1 3.831 0.011 . 1 . . . B 31 MET HA . 30061 1 304 . 2 2 1 1 MET HB2 H 1 2.020 0.007 . 1 . . . B 31 MET HB2 . 30061 1 305 . 2 2 1 1 MET HB3 H 1 2.020 0.007 . 1 . . . B 31 MET HB3 . 30061 1 306 . 2 2 1 1 MET HG2 H 1 2.578 0.018 . 1 . . . B 31 MET HG2 . 30061 1 307 . 2 2 1 1 MET HG3 H 1 2.578 0.018 . 1 . . . B 31 MET HG3 . 30061 1 308 . 2 2 1 1 MET HE1 H 1 2.092 0.000 . 1 . . . B 31 MET HE1 . 30061 1 309 . 2 2 1 1 MET HE2 H 1 2.092 0.000 . 1 . . . B 31 MET HE2 . 30061 1 310 . 2 2 1 1 MET HE3 H 1 2.092 0.000 . 1 . . . B 31 MET HE3 . 30061 1 311 . 2 2 1 1 MET CA C 13 55.896 0.140 . 1 . . . B 31 MET CA . 30061 1 312 . 2 2 1 1 MET CB C 13 34.968 0.145 . 1 . . . B 31 MET CB . 30061 1 313 . 2 2 1 1 MET CG C 13 31.533 0.043 . 1 . . . B 31 MET CG . 30061 1 314 . 2 2 1 1 MET CE C 13 16.924 0.000 . 1 . . . B 31 MET CE . 30061 1 315 . 2 2 5 5 ASN HA H 1 4.732 0.001 . 1 . . . B 35 ASN HA . 30061 1 316 . 2 2 5 5 ASN HB2 H 1 2.736 0.004 . 2 . . . B 35 ASN HB2 . 30061 1 317 . 2 2 5 5 ASN HB3 H 1 2.815 0.004 . 2 . . . B 35 ASN HB3 . 30061 1 318 . 2 2 5 5 ASN HD21 H 1 7.576 0.000 . 1 . . . B 35 ASN HD21 . 30061 1 319 . 2 2 5 5 ASN HD22 H 1 6.903 0.000 . 1 . . . B 35 ASN HD22 . 30061 1 320 . 2 2 5 5 ASN CA C 13 53.421 0.000 . 1 . . . B 35 ASN CA . 30061 1 321 . 2 2 5 5 ASN CB C 13 38.909 0.077 . 1 . . . B 35 ASN CB . 30061 1 322 . 2 2 5 5 ASN ND2 N 15 113.041 0.004 . 1 . . . B 35 ASN ND2 . 30061 1 323 . 2 2 6 6 ALA H H 1 8.151 0.041 . 1 . . . B 36 ALA H . 30061 1 324 . 2 2 6 6 ALA HA H 1 4.577 0.008 . 1 . . . B 36 ALA HA . 30061 1 325 . 2 2 6 6 ALA HB1 H 1 1.328 0.006 . 1 . . . B 36 ALA HB1 . 30061 1 326 . 2 2 6 6 ALA HB2 H 1 1.328 0.006 . 1 . . . B 36 ALA HB2 . 30061 1 327 . 2 2 6 6 ALA HB3 H 1 1.328 0.006 . 1 . . . B 36 ALA HB3 . 30061 1 328 . 2 2 6 6 ALA CA C 13 50.746 0.102 . 1 . . . B 36 ALA CA . 30061 1 329 . 2 2 6 6 ALA CB C 13 18.242 0.012 . 1 . . . B 36 ALA CB . 30061 1 330 . 2 2 6 6 ALA N N 15 125.338 0.075 . 1 . . . B 36 ALA N . 30061 1 331 . 2 2 7 7 PRO HA H 1 4.411 0.006 . 1 . . . B 37 PRO HA . 30061 1 332 . 2 2 7 7 PRO HB2 H 1 2.244 0.016 . 2 . . . B 37 PRO HB2 . 30061 1 333 . 2 2 7 7 PRO HB3 H 1 1.844 0.008 . 2 . . . B 37 PRO HB3 . 30061 1 334 . 2 2 7 7 PRO HG2 H 1 1.992 0.011 . 1 . . . B 37 PRO HG2 . 30061 1 335 . 2 2 7 7 PRO HG3 H 1 1.992 0.011 . 1 . . . B 37 PRO HG3 . 30061 1 336 . 2 2 7 7 PRO HD2 H 1 3.766 0.011 . 2 . . . B 37 PRO HD2 . 30061 1 337 . 2 2 7 7 PRO HD3 H 1 3.615 0.012 . 2 . . . B 37 PRO HD3 . 30061 1 338 . 2 2 7 7 PRO C C 13 176.715 0.000 . 1 . . . B 37 PRO C . 30061 1 339 . 2 2 7 7 PRO CA C 13 63.314 0.214 . 1 . . . B 37 PRO CA . 30061 1 340 . 2 2 7 7 PRO CB C 13 32.133 0.031 . 1 . . . B 37 PRO CB . 30061 1 341 . 2 2 7 7 PRO CG C 13 27.446 0.010 . 1 . . . B 37 PRO CG . 30061 1 342 . 2 2 7 7 PRO CD C 13 50.547 0.139 . 1 . . . B 37 PRO CD . 30061 1 343 . 2 2 8 8 GLN H H 1 8.430 0.003 . 1 . . . B 38 GLN H . 30061 1 344 . 2 2 8 8 GLN HA H 1 4.589 0.007 . 1 . . . B 38 GLN HA . 30061 1 345 . 2 2 8 8 GLN HB2 H 1 1.867 0.012 . 2 . . . B 38 GLN HB2 . 30061 1 346 . 2 2 8 8 GLN HB3 H 1 2.083 0.007 . 2 . . . B 38 GLN HB3 . 30061 1 347 . 2 2 8 8 GLN HG2 H 1 2.391 0.005 . 1 . . . B 38 GLN HG2 . 30061 1 348 . 2 2 8 8 GLN HG3 H 1 2.391 0.005 . 1 . . . B 38 GLN HG3 . 30061 1 349 . 2 2 8 8 GLN HE21 H 1 6.871 0.003 . 1 . . . B 38 GLN HE21 . 30061 1 350 . 2 2 8 8 GLN HE22 H 1 7.535 0.002 . 1 . . . B 38 GLN HE22 . 30061 1 351 . 2 2 8 8 GLN C C 13 174.191 0.000 . 1 . . . B 38 GLN C . 30061 1 352 . 2 2 8 8 GLN CA C 13 53.678 0.115 . 1 . . . B 38 GLN CA . 30061 1 353 . 2 2 8 8 GLN CB C 13 29.082 0.026 . 1 . . . B 38 GLN CB . 30061 1 354 . 2 2 8 8 GLN CG C 13 33.564 0.040 . 1 . . . B 38 GLN CG . 30061 1 355 . 2 2 8 8 GLN N N 15 121.602 0.018 . 1 . . . B 38 GLN N . 30061 1 356 . 2 2 8 8 GLN NE2 N 15 112.807 0.027 . 1 . . . B 38 GLN NE2 . 30061 1 357 . 2 2 9 9 PRO HA H 1 4.419 0.020 . 1 . . . B 39 PRO HA . 30061 1 358 . 2 2 9 9 PRO HB2 H 1 2.286 0.012 . 2 . . . B 39 PRO HB2 . 30061 1 359 . 2 2 9 9 PRO HB3 H 1 1.934 0.006 . 2 . . . B 39 PRO HB3 . 30061 1 360 . 2 2 9 9 PRO HG2 H 1 2.040 0.023 . 1 . . . B 39 PRO HG2 . 30061 1 361 . 2 2 9 9 PRO HG3 H 1 2.040 0.023 . 1 . . . B 39 PRO HG3 . 30061 1 362 . 2 2 9 9 PRO HD2 H 1 3.668 0.023 . 2 . . . B 39 PRO HD2 . 30061 1 363 . 2 2 9 9 PRO HD3 H 1 3.762 0.017 . 2 . . . B 39 PRO HD3 . 30061 1 364 . 2 2 9 9 PRO C C 13 176.707 0.000 . 1 . . . B 39 PRO C . 30061 1 365 . 2 2 9 9 PRO CA C 13 63.453 0.131 . 1 . . . B 39 PRO CA . 30061 1 366 . 2 2 9 9 PRO CB C 13 32.192 0.121 . 1 . . . B 39 PRO CB . 30061 1 367 . 2 2 9 9 PRO CG C 13 27.475 0.065 . 1 . . . B 39 PRO CG . 30061 1 368 . 2 2 9 9 PRO CD C 13 50.671 0.089 . 1 . . . B 39 PRO CD . 30061 1 369 . 2 2 10 10 SER H H 1 8.371 0.007 . 1 . . . B 40 SER H . 30061 1 370 . 2 2 10 10 SER HA H 1 4.445 0.022 . 1 . . . B 40 SER HA . 30061 1 371 . 2 2 10 10 SER HB2 H 1 3.862 0.005 . 1 . . . B 40 SER HB2 . 30061 1 372 . 2 2 10 10 SER HB3 H 1 3.862 0.005 . 1 . . . B 40 SER HB3 . 30061 1 373 . 2 2 10 10 SER C C 13 174.267 0.000 . 1 . . . B 40 SER C . 30061 1 374 . 2 2 10 10 SER CA C 13 58.045 0.179 . 1 . . . B 40 SER CA . 30061 1 375 . 2 2 10 10 SER CB C 13 63.970 0.011 . 1 . . . B 40 SER CB . 30061 1 376 . 2 2 10 10 SER N N 15 115.594 0.040 . 1 . . . B 40 SER N . 30061 1 377 . 2 2 11 11 HIS HA H 1 4.594 0.018 . 1 . . . B 41 HIS HA . 30061 1 378 . 2 2 11 11 HIS HB2 H 1 3.080 0.009 . 1 . . . B 41 HIS HB2 . 30061 1 379 . 2 2 11 11 HIS HB3 H 1 3.084 0.012 . 1 . . . B 41 HIS HB3 . 30061 1 380 . 2 2 11 11 HIS C C 13 174.845 0.000 . 1 . . . B 41 HIS C . 30061 1 381 . 2 2 11 11 HIS CA C 13 56.496 0.253 . 1 . . . B 41 HIS CA . 30061 1 382 . 2 2 11 11 HIS CB C 13 31.034 0.143 . 1 . . . B 41 HIS CB . 30061 1 383 . 2 2 12 12 ILE H H 1 8.168 0.011 . 1 . . . B 42 ILE H . 30061 1 384 . 2 2 12 12 ILE HA H 1 4.027 0.007 . 1 . . . B 42 ILE HA . 30061 1 385 . 2 2 12 12 ILE HB H 1 1.770 0.008 . 1 . . . B 42 ILE HB . 30061 1 386 . 2 2 12 12 ILE HG12 H 1 1.374 0.007 . 2 . . . B 42 ILE HG12 . 30061 1 387 . 2 2 12 12 ILE HG13 H 1 1.052 0.014 . 2 . . . B 42 ILE HG13 . 30061 1 388 . 2 2 12 12 ILE HG21 H 1 0.257 0.007 . 1 . . . B 42 ILE HG21 . 30061 1 389 . 2 2 12 12 ILE HG22 H 1 0.257 0.007 . 1 . . . B 42 ILE HG22 . 30061 1 390 . 2 2 12 12 ILE HG23 H 1 0.257 0.007 . 1 . . . B 42 ILE HG23 . 30061 1 391 . 2 2 12 12 ILE HD11 H 1 0.737 0.016 . 1 . . . B 42 ILE HD11 . 30061 1 392 . 2 2 12 12 ILE HD12 H 1 0.737 0.016 . 1 . . . B 42 ILE HD12 . 30061 1 393 . 2 2 12 12 ILE HD13 H 1 0.737 0.016 . 1 . . . B 42 ILE HD13 . 30061 1 394 . 2 2 12 12 ILE C C 13 175.944 0.000 . 1 . . . B 42 ILE C . 30061 1 395 . 2 2 12 12 ILE CA C 13 60.207 0.159 . 1 . . . B 42 ILE CA . 30061 1 396 . 2 2 12 12 ILE CB C 13 37.807 0.049 . 1 . . . B 42 ILE CB . 30061 1 397 . 2 2 12 12 ILE CG1 C 13 27.632 0.090 . 1 . . . B 42 ILE CG1 . 30061 1 398 . 2 2 12 12 ILE CG2 C 13 17.563 0.020 . 1 . . . B 42 ILE CG2 . 30061 1 399 . 2 2 12 12 ILE CD1 C 13 12.104 0.010 . 1 . . . B 42 ILE CD1 . 30061 1 400 . 2 2 12 12 ILE N N 15 123.167 0.030 . 1 . . . B 42 ILE N . 30061 1 401 . 2 2 13 13 SER H H 1 8.825 0.008 . 1 . . . B 43 SER H . 30061 1 402 . 2 2 13 13 SER HA H 1 4.380 0.007 . 1 . . . B 43 SER HA . 30061 1 403 . 2 2 13 13 SER HB2 H 1 3.689 0.005 . 1 . . . B 43 SER HB2 . 30061 1 404 . 2 2 13 13 SER HB3 H 1 3.690 0.007 . 1 . . . B 43 SER HB3 . 30061 1 405 . 2 2 13 13 SER C C 13 175.019 0.000 . 1 . . . B 43 SER C . 30061 1 406 . 2 2 13 13 SER CA C 13 59.766 0.121 . 1 . . . B 43 SER CA . 30061 1 407 . 2 2 13 13 SER CB C 13 64.191 0.179 . 1 . . . B 43 SER CB . 30061 1 408 . 2 2 13 13 SER N N 15 122.407 0.018 . 1 . . . B 43 SER N . 30061 1 409 . 2 2 14 14 LYS H H 1 7.589 0.006 . 1 . . . B 44 LYS H . 30061 1 410 . 2 2 14 14 LYS HA H 1 4.524 0.010 . 1 . . . B 44 LYS HA . 30061 1 411 . 2 2 14 14 LYS HB2 H 1 1.945 0.007 . 2 . . . B 44 LYS HB2 . 30061 1 412 . 2 2 14 14 LYS HB3 H 1 1.663 0.010 . 2 . . . B 44 LYS HB3 . 30061 1 413 . 2 2 14 14 LYS HG2 H 1 1.041 0.017 . 2 . . . B 44 LYS HG2 . 30061 1 414 . 2 2 14 14 LYS HG3 H 1 1.139 0.011 . 2 . . . B 44 LYS HG3 . 30061 1 415 . 2 2 14 14 LYS HD2 H 1 1.495 0.005 . 1 . . . B 44 LYS HD2 . 30061 1 416 . 2 2 14 14 LYS HD3 H 1 1.495 0.005 . 1 . . . B 44 LYS HD3 . 30061 1 417 . 2 2 14 14 LYS HE2 H 1 2.780 0.018 . 2 . . . B 44 LYS HE2 . 30061 1 418 . 2 2 14 14 LYS HE3 H 1 2.788 0.023 . 2 . . . B 44 LYS HE3 . 30061 1 419 . 2 2 14 14 LYS C C 13 171.639 0.000 . 1 . . . B 44 LYS C . 30061 1 420 . 2 2 14 14 LYS CA C 13 55.415 0.072 . 1 . . . B 44 LYS CA . 30061 1 421 . 2 2 14 14 LYS CB C 13 34.938 0.060 . 1 . . . B 44 LYS CB . 30061 1 422 . 2 2 14 14 LYS CG C 13 23.320 0.031 . 1 . . . B 44 LYS CG . 30061 1 423 . 2 2 14 14 LYS CD C 13 29.630 0.028 . 1 . . . B 44 LYS CD . 30061 1 424 . 2 2 14 14 LYS CE C 13 42.105 0.021 . 1 . . . B 44 LYS CE . 30061 1 425 . 2 2 14 14 LYS N N 15 117.463 0.023 . 1 . . . B 44 LYS N . 30061 1 426 . 2 2 15 15 TYR H H 1 9.167 0.007 . 1 . . . B 45 TYR H . 30061 1 427 . 2 2 15 15 TYR HA H 1 5.475 0.010 . 1 . . . B 45 TYR HA . 30061 1 428 . 2 2 15 15 TYR HB2 H 1 2.536 0.011 . 2 . . . B 45 TYR HB2 . 30061 1 429 . 2 2 15 15 TYR HB3 H 1 2.402 0.010 . 2 . . . B 45 TYR HB3 . 30061 1 430 . 2 2 15 15 TYR HD1 H 1 6.777 0.010 . 3 . . . B 45 TYR HD1 . 30061 1 431 . 2 2 15 15 TYR HD2 H 1 6.777 0.010 . 3 . . . B 45 TYR HD2 . 30061 1 432 . 2 2 15 15 TYR HE1 H 1 6.955 0.012 . 3 . . . B 45 TYR HE1 . 30061 1 433 . 2 2 15 15 TYR HE2 H 1 6.955 0.012 . 3 . . . B 45 TYR HE2 . 30061 1 434 . 2 2 15 15 TYR C C 13 175.266 0.000 . 1 . . . B 45 TYR C . 30061 1 435 . 2 2 15 15 TYR CA C 13 56.181 0.129 . 1 . . . B 45 TYR CA . 30061 1 436 . 2 2 15 15 TYR CB C 13 41.757 0.046 . 1 . . . B 45 TYR CB . 30061 1 437 . 2 2 15 15 TYR CD1 C 13 134.090 0.082 . 3 . . . B 45 TYR CD1 . 30061 1 438 . 2 2 15 15 TYR CD2 C 13 134.090 0.082 . 3 . . . B 45 TYR CD2 . 30061 1 439 . 2 2 15 15 TYR CE1 C 13 118.804 0.051 . 3 . . . B 45 TYR CE1 . 30061 1 440 . 2 2 15 15 TYR CE2 C 13 118.804 0.051 . 3 . . . B 45 TYR CE2 . 30061 1 441 . 2 2 15 15 TYR N N 15 116.924 0.021 . 1 . . . B 45 TYR N . 30061 1 442 . 2 2 16 16 ILE H H 1 9.218 0.011 . 1 . . . B 46 ILE H . 30061 1 443 . 2 2 16 16 ILE HA H 1 4.826 0.026 . 1 . . . B 46 ILE HA . 30061 1 444 . 2 2 16 16 ILE HB H 1 1.546 0.007 . 1 . . . B 46 ILE HB . 30061 1 445 . 2 2 16 16 ILE HG21 H 1 0.654 0.008 . 1 . . . B 46 ILE HG21 . 30061 1 446 . 2 2 16 16 ILE HG22 H 1 0.654 0.008 . 1 . . . B 46 ILE HG22 . 30061 1 447 . 2 2 16 16 ILE HG23 H 1 0.654 0.008 . 1 . . . B 46 ILE HG23 . 30061 1 448 . 2 2 16 16 ILE HD11 H 1 0.666 0.014 . 1 . . . B 46 ILE HD11 . 30061 1 449 . 2 2 16 16 ILE HD12 H 1 0.666 0.014 . 1 . . . B 46 ILE HD12 . 30061 1 450 . 2 2 16 16 ILE HD13 H 1 0.666 0.014 . 1 . . . B 46 ILE HD13 . 30061 1 451 . 2 2 16 16 ILE C C 13 174.202 0.000 . 1 . . . B 46 ILE C . 30061 1 452 . 2 2 16 16 ILE CA C 13 60.222 0.084 . 1 . . . B 46 ILE CA . 30061 1 453 . 2 2 16 16 ILE CB C 13 40.794 0.069 . 1 . . . B 46 ILE CB . 30061 1 454 . 2 2 16 16 ILE CG1 C 13 27.428 0.000 . 1 . . . B 46 ILE CG1 . 30061 1 455 . 2 2 16 16 ILE CG2 C 13 17.375 0.099 . 1 . . . B 46 ILE CG2 . 30061 1 456 . 2 2 16 16 ILE CD1 C 13 13.572 0.037 . 1 . . . B 46 ILE CD1 . 30061 1 457 . 2 2 16 16 ILE N N 15 121.113 0.014 . 1 . . . B 46 ILE N . 30061 1 458 . 2 2 17 17 LEU H H 1 8.953 0.005 . 1 . . . B 47 LEU H . 30061 1 459 . 2 2 17 17 LEU HA H 1 5.491 0.010 . 1 . . . B 47 LEU HA . 30061 1 460 . 2 2 17 17 LEU HB2 H 1 1.074 0.015 . 2 . . . B 47 LEU HB2 . 30061 1 461 . 2 2 17 17 LEU HB3 H 1 1.656 0.021 . 2 . . . B 47 LEU HB3 . 30061 1 462 . 2 2 17 17 LEU HG H 1 0.847 0.004 . 1 . . . B 47 LEU HG . 30061 1 463 . 2 2 17 17 LEU HD11 H 1 1.001 0.013 . 1 . . . B 47 LEU HD11 . 30061 1 464 . 2 2 17 17 LEU HD12 H 1 1.001 0.013 . 1 . . . B 47 LEU HD12 . 30061 1 465 . 2 2 17 17 LEU HD13 H 1 1.001 0.013 . 1 . . . B 47 LEU HD13 . 30061 1 466 . 2 2 17 17 LEU HD21 H 1 1.001 0.013 . 1 . . . B 47 LEU HD21 . 30061 1 467 . 2 2 17 17 LEU HD22 H 1 1.001 0.013 . 1 . . . B 47 LEU HD22 . 30061 1 468 . 2 2 17 17 LEU HD23 H 1 1.001 0.013 . 1 . . . B 47 LEU HD23 . 30061 1 469 . 2 2 17 17 LEU C C 13 175.161 0.000 . 1 . . . B 47 LEU C . 30061 1 470 . 2 2 17 17 LEU CA C 13 52.941 0.122 . 1 . . . B 47 LEU CA . 30061 1 471 . 2 2 17 17 LEU CB C 13 46.040 0.053 . 1 . . . B 47 LEU CB . 30061 1 472 . 2 2 17 17 LEU CG C 13 27.176 0.036 . 1 . . . B 47 LEU CG . 30061 1 473 . 2 2 17 17 LEU CD1 C 13 24.490 0.020 . 1 . . . B 47 LEU CD1 . 30061 1 474 . 2 2 17 17 LEU CD2 C 13 24.490 0.020 . 1 . . . B 47 LEU CD2 . 30061 1 475 . 2 2 17 17 LEU N N 15 129.895 0.012 . 1 . . . B 47 LEU N . 30061 1 476 . 2 2 18 18 ARG H H 1 9.274 0.010 . 1 . . . B 48 ARG H . 30061 1 477 . 2 2 18 18 ARG HA H 1 6.054 0.007 . 1 . . . B 48 ARG HA . 30061 1 478 . 2 2 18 18 ARG HB2 H 1 1.714 0.009 . 2 . . . B 48 ARG HB2 . 30061 1 479 . 2 2 18 18 ARG HB3 H 1 1.252 0.009 . 2 . . . B 48 ARG HB3 . 30061 1 480 . 2 2 18 18 ARG HG2 H 1 1.349 0.007 . 2 . . . B 48 ARG HG2 . 30061 1 481 . 2 2 18 18 ARG HG3 H 1 1.252 0.012 . 2 . . . B 48 ARG HG3 . 30061 1 482 . 2 2 18 18 ARG HD2 H 1 2.293 0.006 . 2 . . . B 48 ARG HD2 . 30061 1 483 . 2 2 18 18 ARG HD3 H 1 2.474 0.005 . 2 . . . B 48 ARG HD3 . 30061 1 484 . 2 2 18 18 ARG HE H 1 6.912 0.008 . 1 . . . B 48 ARG HE . 30061 1 485 . 2 2 18 18 ARG C C 13 176.062 0.000 . 1 . . . B 48 ARG C . 30061 1 486 . 2 2 18 18 ARG CA C 13 53.752 0.061 . 1 . . . B 48 ARG CA . 30061 1 487 . 2 2 18 18 ARG CB C 13 34.692 0.109 . 1 . . . B 48 ARG CB . 30061 1 488 . 2 2 18 18 ARG CG C 13 27.502 0.051 . 1 . . . B 48 ARG CG . 30061 1 489 . 2 2 18 18 ARG CD C 13 43.372 0.049 . 1 . . . B 48 ARG CD . 30061 1 490 . 2 2 18 18 ARG N N 15 121.994 0.023 . 1 . . . B 48 ARG N . 30061 1 491 . 2 2 18 18 ARG NE N 15 83.232 0.000 . 1 . . . B 48 ARG NE . 30061 1 492 . 2 2 19 19 TRP H H 1 9.041 0.008 . 1 . . . B 49 TRP H . 30061 1 493 . 2 2 19 19 TRP HA H 1 6.580 0.013 . 1 . . . B 49 TRP HA . 30061 1 494 . 2 2 19 19 TRP HB2 H 1 3.838 0.018 . 2 . . . B 49 TRP HB2 . 30061 1 495 . 2 2 19 19 TRP HB3 H 1 3.213 0.014 . 2 . . . B 49 TRP HB3 . 30061 1 496 . 2 2 19 19 TRP HD1 H 1 6.741 0.010 . 1 . . . B 49 TRP HD1 . 30061 1 497 . 2 2 19 19 TRP HE1 H 1 10.163 0.005 . 1 . . . B 49 TRP HE1 . 30061 1 498 . 2 2 19 19 TRP HE3 H 1 6.986 0.033 . 1 . . . B 49 TRP HE3 . 30061 1 499 . 2 2 19 19 TRP HZ2 H 1 7.557 0.007 . 1 . . . B 49 TRP HZ2 . 30061 1 500 . 2 2 19 19 TRP HZ3 H 1 6.726 0.018 . 1 . . . B 49 TRP HZ3 . 30061 1 501 . 2 2 19 19 TRP HH2 H 1 7.186 0.015 . 1 . . . B 49 TRP HH2 . 30061 1 502 . 2 2 19 19 TRP C C 13 174.686 0.000 . 1 . . . B 49 TRP C . 30061 1 503 . 2 2 19 19 TRP CA C 13 57.963 0.060 . 1 . . . B 49 TRP CA . 30061 1 504 . 2 2 19 19 TRP CB C 13 33.321 0.064 . 1 . . . B 49 TRP CB . 30061 1 505 . 2 2 19 19 TRP CD1 C 13 125.245 0.118 . 1 . . . B 49 TRP CD1 . 30061 1 506 . 2 2 19 19 TRP CE3 C 13 119.960 0.000 . 1 . . . B 49 TRP CE3 . 30061 1 507 . 2 2 19 19 TRP CZ2 C 13 115.253 0.086 . 1 . . . B 49 TRP CZ2 . 30061 1 508 . 2 2 19 19 TRP CH2 C 13 124.199 0.110 . 1 . . . B 49 TRP CH2 . 30061 1 509 . 2 2 19 19 TRP N N 15 119.740 0.012 . 1 . . . B 49 TRP N . 30061 1 510 . 2 2 19 19 TRP NE1 N 15 129.238 0.019 . 1 . . . B 49 TRP NE1 . 30061 1 511 . 2 2 20 20 ARG H H 1 8.909 0.005 . 1 . . . B 50 ARG H . 30061 1 512 . 2 2 20 20 ARG HA H 1 5.143 0.009 . 1 . . . B 50 ARG HA . 30061 1 513 . 2 2 20 20 ARG HB2 H 1 1.444 0.010 . 2 . . . B 50 ARG HB2 . 30061 1 514 . 2 2 20 20 ARG HB3 H 1 1.290 0.011 . 2 . . . B 50 ARG HB3 . 30061 1 515 . 2 2 20 20 ARG HD2 H 1 3.426 0.010 . 2 . . . B 50 ARG HD2 . 30061 1 516 . 2 2 20 20 ARG HD3 H 1 3.000 0.004 . 2 . . . B 50 ARG HD3 . 30061 1 517 . 2 2 20 20 ARG HE H 1 6.528 0.002 . 1 . . . B 50 ARG HE . 30061 1 518 . 2 2 20 20 ARG C C 13 172.183 0.000 . 1 . . . B 50 ARG C . 30061 1 519 . 2 2 20 20 ARG CA C 13 54.507 0.000 . 1 . . . B 50 ARG CA . 30061 1 520 . 2 2 20 20 ARG CB C 13 30.452 0.047 . 1 . . . B 50 ARG CB . 30061 1 521 . 2 2 20 20 ARG CG C 13 23.744 0.000 . 1 . . . B 50 ARG CG . 30061 1 522 . 2 2 20 20 ARG CD C 13 43.161 0.000 . 1 . . . B 50 ARG CD . 30061 1 523 . 2 2 20 20 ARG N N 15 116.883 0.015 . 1 . . . B 50 ARG N . 30061 1 524 . 2 2 20 20 ARG NE N 15 87.185 0.017 . 1 . . . B 50 ARG NE . 30061 1 525 . 2 2 21 21 PRO HD2 H 1 3.418 0.008 . 1 . . . B 51 PRO HD2 . 30061 1 526 . 2 2 21 21 PRO HD3 H 1 3.418 0.008 . 1 . . . B 51 PRO HD3 . 30061 1 527 . 2 2 21 21 PRO C C 13 176.565 0.000 . 1 . . . B 51 PRO C . 30061 1 528 . 2 2 21 21 PRO CA C 13 63.674 0.000 . 1 . . . B 51 PRO CA . 30061 1 529 . 2 2 21 21 PRO CB C 13 31.219 0.000 . 1 . . . B 51 PRO CB . 30061 1 530 . 2 2 21 21 PRO CG C 13 28.111 0.000 . 1 . . . B 51 PRO CG . 30061 1 531 . 2 2 21 21 PRO CD C 13 50.509 0.000 . 1 . . . B 51 PRO CD . 30061 1 532 . 2 2 22 22 LYS H H 1 9.124 0.012 . 1 . . . B 52 LYS H . 30061 1 533 . 2 2 22 22 LYS HA H 1 3.799 0.006 . 1 . . . B 52 LYS HA . 30061 1 534 . 2 2 22 22 LYS HB2 H 1 1.505 0.009 . 2 . . . B 52 LYS HB2 . 30061 1 535 . 2 2 22 22 LYS HB3 H 1 1.255 0.008 . 2 . . . B 52 LYS HB3 . 30061 1 536 . 2 2 22 22 LYS HG2 H 1 1.281 0.018 . 2 . . . B 52 LYS HG2 . 30061 1 537 . 2 2 22 22 LYS HG3 H 1 1.229 0.029 . 2 . . . B 52 LYS HG3 . 30061 1 538 . 2 2 22 22 LYS HD2 H 1 1.500 0.004 . 1 . . . B 52 LYS HD2 . 30061 1 539 . 2 2 22 22 LYS HD3 H 1 1.499 0.004 . 1 . . . B 52 LYS HD3 . 30061 1 540 . 2 2 22 22 LYS HE2 H 1 2.879 0.010 . 1 . . . B 52 LYS HE2 . 30061 1 541 . 2 2 22 22 LYS HE3 H 1 2.879 0.010 . 1 . . . B 52 LYS HE3 . 30061 1 542 . 2 2 22 22 LYS C C 13 177.040 0.000 . 1 . . . B 52 LYS C . 30061 1 543 . 2 2 22 22 LYS CA C 13 58.260 0.125 . 1 . . . B 52 LYS CA . 30061 1 544 . 2 2 22 22 LYS CB C 13 32.989 0.046 . 1 . . . B 52 LYS CB . 30061 1 545 . 2 2 22 22 LYS CG C 13 25.461 0.129 . 1 . . . B 52 LYS CG . 30061 1 546 . 2 2 22 22 LYS CD C 13 29.642 0.022 . 1 . . . B 52 LYS CD . 30061 1 547 . 2 2 22 22 LYS CE C 13 42.084 0.001 . 1 . . . B 52 LYS CE . 30061 1 548 . 2 2 22 22 LYS N N 15 126.941 0.020 . 1 . . . B 52 LYS N . 30061 1 549 . 2 2 23 23 ASN H H 1 8.711 0.008 . 1 . . . B 53 ASN H . 30061 1 550 . 2 2 23 23 ASN HA H 1 4.414 0.008 . 1 . . . B 53 ASN HA . 30061 1 551 . 2 2 23 23 ASN HB2 H 1 2.907 0.010 . 1 . . . B 53 ASN HB2 . 30061 1 552 . 2 2 23 23 ASN HB3 H 1 2.907 0.010 . 1 . . . B 53 ASN HB3 . 30061 1 553 . 2 2 23 23 ASN HD21 H 1 7.554 0.013 . 1 . . . B 53 ASN HD21 . 30061 1 554 . 2 2 23 23 ASN HD22 H 1 6.872 0.004 . 1 . . . B 53 ASN HD22 . 30061 1 555 . 2 2 23 23 ASN C C 13 174.336 0.000 . 1 . . . B 53 ASN C . 30061 1 556 . 2 2 23 23 ASN CA C 13 54.380 0.126 . 1 . . . B 53 ASN CA . 30061 1 557 . 2 2 23 23 ASN CB C 13 37.284 0.061 . 1 . . . B 53 ASN CB . 30061 1 558 . 2 2 23 23 ASN N N 15 117.939 0.022 . 1 . . . B 53 ASN N . 30061 1 559 . 2 2 23 23 ASN ND2 N 15 112.846 0.013 . 1 . . . B 53 ASN ND2 . 30061 1 560 . 2 2 24 24 SER H H 1 7.568 0.008 . 1 . . . B 54 SER H . 30061 1 561 . 2 2 24 24 SER HA H 1 4.453 0.004 . 1 . . . B 54 SER HA . 30061 1 562 . 2 2 24 24 SER HB2 H 1 3.548 0.005 . 2 . . . B 54 SER HB2 . 30061 1 563 . 2 2 24 24 SER HB3 H 1 3.790 0.009 . 2 . . . B 54 SER HB3 . 30061 1 564 . 2 2 24 24 SER C C 13 174.290 0.000 . 1 . . . B 54 SER C . 30061 1 565 . 2 2 24 24 SER CA C 13 57.672 0.071 . 1 . . . B 54 SER CA . 30061 1 566 . 2 2 24 24 SER CB C 13 65.014 0.141 . 1 . . . B 54 SER CB . 30061 1 567 . 2 2 24 24 SER N N 15 113.565 0.018 . 1 . . . B 54 SER N . 30061 1 568 . 2 2 25 25 VAL H H 1 8.070 0.005 . 1 . . . B 55 VAL H . 30061 1 569 . 2 2 25 25 VAL HA H 1 4.353 0.013 . 1 . . . B 55 VAL HA . 30061 1 570 . 2 2 25 25 VAL HB H 1 2.299 0.005 . 1 . . . B 55 VAL HB . 30061 1 571 . 2 2 25 25 VAL HG11 H 1 0.835 0.010 . 2 . . . B 55 VAL HG11 . 30061 1 572 . 2 2 25 25 VAL HG12 H 1 0.835 0.010 . 2 . . . B 55 VAL HG12 . 30061 1 573 . 2 2 25 25 VAL HG13 H 1 0.835 0.010 . 2 . . . B 55 VAL HG13 . 30061 1 574 . 2 2 25 25 VAL HG21 H 1 0.779 0.014 . 2 . . . B 55 VAL HG21 . 30061 1 575 . 2 2 25 25 VAL HG22 H 1 0.779 0.014 . 2 . . . B 55 VAL HG22 . 30061 1 576 . 2 2 25 25 VAL HG23 H 1 0.779 0.014 . 2 . . . B 55 VAL HG23 . 30061 1 577 . 2 2 25 25 VAL C C 13 176.852 0.000 . 1 . . . B 55 VAL C . 30061 1 578 . 2 2 25 25 VAL CA C 13 61.108 0.117 . 1 . . . B 55 VAL CA . 30061 1 579 . 2 2 25 25 VAL CB C 13 31.602 0.195 . 1 . . . B 55 VAL CB . 30061 1 580 . 2 2 25 25 VAL CG1 C 13 21.406 0.004 . 2 . . . B 55 VAL CG1 . 30061 1 581 . 2 2 25 25 VAL CG2 C 13 18.849 0.010 . 2 . . . B 55 VAL CG2 . 30061 1 582 . 2 2 25 25 VAL N N 15 115.306 0.016 . 1 . . . B 55 VAL N . 30061 1 583 . 2 2 26 26 GLY H H 1 7.931 0.005 . 1 . . . B 56 GLY H . 30061 1 584 . 2 2 26 26 GLY HA2 H 1 3.731 0.008 . 2 . . . B 56 GLY HA2 . 30061 1 585 . 2 2 26 26 GLY HA3 H 1 4.086 0.006 . 2 . . . B 56 GLY HA3 . 30061 1 586 . 2 2 26 26 GLY C C 13 173.094 0.000 . 1 . . . B 56 GLY C . 30061 1 587 . 2 2 26 26 GLY CA C 13 44.385 0.139 . 1 . . . B 56 GLY CA . 30061 1 588 . 2 2 26 26 GLY N N 15 110.594 0.009 . 1 . . . B 56 GLY N . 30061 1 589 . 2 2 27 27 ARG H H 1 8.160 0.013 . 1 . . . B 57 ARG H . 30061 1 590 . 2 2 27 27 ARG HA H 1 4.194 0.004 . 1 . . . B 57 ARG HA . 30061 1 591 . 2 2 27 27 ARG HB2 H 1 1.816 0.008 . 2 . . . B 57 ARG HB2 . 30061 1 592 . 2 2 27 27 ARG HB3 H 1 1.709 0.014 . 2 . . . B 57 ARG HB3 . 30061 1 593 . 2 2 27 27 ARG HG2 H 1 1.684 0.010 . 1 . . . B 57 ARG HG2 . 30061 1 594 . 2 2 27 27 ARG HG3 H 1 1.684 0.010 . 1 . . . B 57 ARG HG3 . 30061 1 595 . 2 2 27 27 ARG HD2 H 1 3.204 0.005 . 1 . . . B 57 ARG HD2 . 30061 1 596 . 2 2 27 27 ARG HD3 H 1 3.204 0.005 . 1 . . . B 57 ARG HD3 . 30061 1 597 . 2 2 27 27 ARG C C 13 177.059 0.000 . 1 . . . B 57 ARG C . 30061 1 598 . 2 2 27 27 ARG CA C 13 56.261 0.102 . 1 . . . B 57 ARG CA . 30061 1 599 . 2 2 27 27 ARG CB C 13 30.990 0.101 . 1 . . . B 57 ARG CB . 30061 1 600 . 2 2 27 27 ARG CG C 13 27.165 0.019 . 1 . . . B 57 ARG CG . 30061 1 601 . 2 2 27 27 ARG CD C 13 43.401 0.014 . 1 . . . B 57 ARG CD . 30061 1 602 . 2 2 27 27 ARG N N 15 118.792 0.008 . 1 . . . B 57 ARG N . 30061 1 603 . 2 2 28 28 TRP H H 1 8.358 0.014 . 1 . . . B 58 TRP H . 30061 1 604 . 2 2 28 28 TRP HA H 1 4.157 0.012 . 1 . . . B 58 TRP HA . 30061 1 605 . 2 2 28 28 TRP HB2 H 1 2.802 0.006 . 2 . . . B 58 TRP HB2 . 30061 1 606 . 2 2 28 28 TRP HB3 H 1 3.006 0.010 . 2 . . . B 58 TRP HB3 . 30061 1 607 . 2 2 28 28 TRP HD1 H 1 7.308 0.010 . 1 . . . B 58 TRP HD1 . 30061 1 608 . 2 2 28 28 TRP HE1 H 1 10.049 0.008 . 1 . . . B 58 TRP HE1 . 30061 1 609 . 2 2 28 28 TRP HE3 H 1 7.262 0.016 . 1 . . . B 58 TRP HE3 . 30061 1 610 . 2 2 28 28 TRP HZ2 H 1 7.309 0.005 . 1 . . . B 58 TRP HZ2 . 30061 1 611 . 2 2 28 28 TRP HZ3 H 1 6.940 0.012 . 1 . . . B 58 TRP HZ3 . 30061 1 612 . 2 2 28 28 TRP HH2 H 1 6.951 0.008 . 1 . . . B 58 TRP HH2 . 30061 1 613 . 2 2 28 28 TRP C C 13 177.901 0.000 . 1 . . . B 58 TRP C . 30061 1 614 . 2 2 28 28 TRP CA C 13 57.994 0.032 . 1 . . . B 58 TRP CA . 30061 1 615 . 2 2 28 28 TRP CB C 13 29.368 0.069 . 1 . . . B 58 TRP CB . 30061 1 616 . 2 2 28 28 TRP CD1 C 13 128.328 0.103 . 1 . . . B 58 TRP CD1 . 30061 1 617 . 2 2 28 28 TRP CE3 C 13 119.864 0.072 . 1 . . . B 58 TRP CE3 . 30061 1 618 . 2 2 28 28 TRP CZ2 C 13 114.897 0.092 . 1 . . . B 58 TRP CZ2 . 30061 1 619 . 2 2 28 28 TRP CZ3 C 13 121.705 0.087 . 1 . . . B 58 TRP CZ3 . 30061 1 620 . 2 2 28 28 TRP CH2 C 13 124.527 0.107 . 1 . . . B 58 TRP CH2 . 30061 1 621 . 2 2 28 28 TRP N N 15 122.164 0.009 . 1 . . . B 58 TRP N . 30061 1 622 . 2 2 28 28 TRP NE1 N 15 130.487 0.019 . 1 . . . B 58 TRP NE1 . 30061 1 623 . 2 2 29 29 LYS H H 1 8.406 0.011 . 1 . . . B 59 LYS H . 30061 1 624 . 2 2 29 29 LYS HA H 1 4.175 0.012 . 1 . . . B 59 LYS HA . 30061 1 625 . 2 2 29 29 LYS HB2 H 1 0.298 0.006 . 2 . . . B 59 LYS HB2 . 30061 1 626 . 2 2 29 29 LYS HB3 H 1 0.681 0.007 . 2 . . . B 59 LYS HB3 . 30061 1 627 . 2 2 29 29 LYS HG2 H 1 1.224 0.020 . 2 . . . B 59 LYS HG2 . 30061 1 628 . 2 2 29 29 LYS HG3 H 1 1.298 0.018 . 2 . . . B 59 LYS HG3 . 30061 1 629 . 2 2 29 29 LYS HD2 H 1 1.704 0.009 . 2 . . . B 59 LYS HD2 . 30061 1 630 . 2 2 29 29 LYS HD3 H 1 1.721 0.014 . 2 . . . B 59 LYS HD3 . 30061 1 631 . 2 2 29 29 LYS HE2 H 1 3.113 0.005 . 1 . . . B 59 LYS HE2 . 30061 1 632 . 2 2 29 29 LYS HE3 H 1 3.113 0.005 . 1 . . . B 59 LYS HE3 . 30061 1 633 . 2 2 29 29 LYS C C 13 174.984 0.000 . 1 . . . B 59 LYS C . 30061 1 634 . 2 2 29 29 LYS CA C 13 56.055 0.119 . 1 . . . B 59 LYS CA . 30061 1 635 . 2 2 29 29 LYS CB C 13 32.288 0.075 . 1 . . . B 59 LYS CB . 30061 1 636 . 2 2 29 29 LYS CG C 13 25.807 0.091 . 1 . . . B 59 LYS CG . 30061 1 637 . 2 2 29 29 LYS CD C 13 29.023 0.051 . 1 . . . B 59 LYS CD . 30061 1 638 . 2 2 29 29 LYS CE C 13 42.558 0.029 . 1 . . . B 59 LYS CE . 30061 1 639 . 2 2 29 29 LYS N N 15 124.612 0.017 . 1 . . . B 59 LYS N . 30061 1 640 . 2 2 30 30 GLU H H 1 7.809 0.005 . 1 . . . B 60 GLU H . 30061 1 641 . 2 2 30 30 GLU HA H 1 5.490 0.007 . 1 . . . B 60 GLU HA . 30061 1 642 . 2 2 30 30 GLU HB2 H 1 1.724 0.007 . 1 . . . B 60 GLU HB2 . 30061 1 643 . 2 2 30 30 GLU HB3 H 1 1.724 0.007 . 1 . . . B 60 GLU HB3 . 30061 1 644 . 2 2 30 30 GLU HG2 H 1 1.924 0.019 . 2 . . . B 60 GLU HG2 . 30061 1 645 . 2 2 30 30 GLU HG3 H 1 1.901 0.009 . 2 . . . B 60 GLU HG3 . 30061 1 646 . 2 2 30 30 GLU C C 13 175.276 0.000 . 1 . . . B 60 GLU C . 30061 1 647 . 2 2 30 30 GLU CA C 13 54.654 0.127 . 1 . . . B 60 GLU CA . 30061 1 648 . 2 2 30 30 GLU CB C 13 34.943 0.018 . 1 . . . B 60 GLU CB . 30061 1 649 . 2 2 30 30 GLU CG C 13 36.972 0.022 . 1 . . . B 60 GLU CG . 30061 1 650 . 2 2 30 30 GLU N N 15 117.080 0.015 . 1 . . . B 60 GLU N . 30061 1 651 . 2 2 31 31 ALA H H 1 9.318 0.011 . 1 . . . B 61 ALA H . 30061 1 652 . 2 2 31 31 ALA HA H 1 4.720 0.033 . 1 . . . B 61 ALA HA . 30061 1 653 . 2 2 31 31 ALA HB1 H 1 1.192 0.006 . 1 . . . B 61 ALA HB1 . 30061 1 654 . 2 2 31 31 ALA HB2 H 1 1.192 0.006 . 1 . . . B 61 ALA HB2 . 30061 1 655 . 2 2 31 31 ALA HB3 H 1 1.192 0.006 . 1 . . . B 61 ALA HB3 . 30061 1 656 . 2 2 31 31 ALA C C 13 175.314 0.000 . 1 . . . B 61 ALA C . 30061 1 657 . 2 2 31 31 ALA CA C 13 51.530 0.155 . 1 . . . B 61 ALA CA . 30061 1 658 . 2 2 31 31 ALA CB C 13 22.648 0.035 . 1 . . . B 61 ALA CB . 30061 1 659 . 2 2 31 31 ALA N N 15 126.170 0.012 . 1 . . . B 61 ALA N . 30061 1 660 . 2 2 32 32 THR H H 1 8.468 0.005 . 1 . . . B 62 THR H . 30061 1 661 . 2 2 32 32 THR HA H 1 4.977 0.010 . 1 . . . B 62 THR HA . 30061 1 662 . 2 2 32 32 THR HB H 1 3.982 0.005 . 1 . . . B 62 THR HB . 30061 1 663 . 2 2 32 32 THR HG21 H 1 1.128 0.003 . 1 . . . B 62 THR HG21 . 30061 1 664 . 2 2 32 32 THR HG22 H 1 1.128 0.003 . 1 . . . B 62 THR HG22 . 30061 1 665 . 2 2 32 32 THR HG23 H 1 1.128 0.003 . 1 . . . B 62 THR HG23 . 30061 1 666 . 2 2 32 32 THR C C 13 174.196 0.000 . 1 . . . B 62 THR C . 30061 1 667 . 2 2 32 32 THR CA C 13 62.412 0.096 . 1 . . . B 62 THR CA . 30061 1 668 . 2 2 32 32 THR CB C 13 69.686 0.151 . 1 . . . B 62 THR CB . 30061 1 669 . 2 2 32 32 THR CG2 C 13 21.721 0.024 . 1 . . . B 62 THR CG2 . 30061 1 670 . 2 2 32 32 THR N N 15 116.804 0.024 . 1 . . . B 62 THR N . 30061 1 671 . 2 2 33 33 ILE H H 1 9.609 0.007 . 1 . . . B 63 ILE H . 30061 1 672 . 2 2 33 33 ILE HA H 1 4.859 0.021 . 1 . . . B 63 ILE HA . 30061 1 673 . 2 2 33 33 ILE HB H 1 1.946 0.007 . 1 . . . B 63 ILE HB . 30061 1 674 . 2 2 33 33 ILE HG12 H 1 1.367 0.010 . 2 . . . B 63 ILE HG12 . 30061 1 675 . 2 2 33 33 ILE HG13 H 1 1.282 0.010 . 2 . . . B 63 ILE HG13 . 30061 1 676 . 2 2 33 33 ILE HG21 H 1 1.345 0.004 . 1 . . . B 63 ILE HG21 . 30061 1 677 . 2 2 33 33 ILE HG22 H 1 1.345 0.004 . 1 . . . B 63 ILE HG22 . 30061 1 678 . 2 2 33 33 ILE HG23 H 1 1.345 0.004 . 1 . . . B 63 ILE HG23 . 30061 1 679 . 2 2 33 33 ILE HD11 H 1 0.565 0.008 . 1 . . . B 63 ILE HD11 . 30061 1 680 . 2 2 33 33 ILE HD12 H 1 0.565 0.008 . 1 . . . B 63 ILE HD12 . 30061 1 681 . 2 2 33 33 ILE HD13 H 1 0.565 0.008 . 1 . . . B 63 ILE HD13 . 30061 1 682 . 2 2 33 33 ILE C C 13 173.001 0.000 . 1 . . . B 63 ILE C . 30061 1 683 . 2 2 33 33 ILE CA C 13 58.935 0.021 . 1 . . . B 63 ILE CA . 30061 1 684 . 2 2 33 33 ILE CB C 13 42.498 0.068 . 1 . . . B 63 ILE CB . 30061 1 685 . 2 2 33 33 ILE CG1 C 13 30.184 0.044 . 1 . . . B 63 ILE CG1 . 30061 1 686 . 2 2 33 33 ILE CG2 C 13 20.169 0.043 . 1 . . . B 63 ILE CG2 . 30061 1 687 . 2 2 33 33 ILE CD1 C 13 16.195 0.017 . 1 . . . B 63 ILE CD1 . 30061 1 688 . 2 2 33 33 ILE N N 15 130.205 0.023 . 1 . . . B 63 ILE N . 30061 1 689 . 2 2 34 34 PRO HA H 1 4.594 0.007 . 1 . . . B 64 PRO HA . 30061 1 690 . 2 2 34 34 PRO HB2 H 1 2.635 0.009 . 2 . . . B 64 PRO HB2 . 30061 1 691 . 2 2 34 34 PRO HB3 H 1 2.027 0.016 . 2 . . . B 64 PRO HB3 . 30061 1 692 . 2 2 34 34 PRO HG2 H 1 2.182 0.007 . 1 . . . B 64 PRO HG2 . 30061 1 693 . 2 2 34 34 PRO HG3 H 1 2.182 0.007 . 1 . . . B 64 PRO HG3 . 30061 1 694 . 2 2 34 34 PRO HD2 H 1 3.959 0.018 . 1 . . . B 64 PRO HD2 . 30061 1 695 . 2 2 34 34 PRO HD3 H 1 3.959 0.018 . 1 . . . B 64 PRO HD3 . 30061 1 696 . 2 2 34 34 PRO C C 13 177.478 0.000 . 1 . . . B 64 PRO C . 30061 1 697 . 2 2 34 34 PRO CA C 13 63.617 0.100 . 1 . . . B 64 PRO CA . 30061 1 698 . 2 2 34 34 PRO CB C 13 33.423 0.074 . 1 . . . B 64 PRO CB . 30061 1 699 . 2 2 34 34 PRO CG C 13 27.774 0.045 . 1 . . . B 64 PRO CG . 30061 1 700 . 2 2 34 34 PRO CD C 13 51.274 0.112 . 1 . . . B 64 PRO CD . 30061 1 701 . 2 2 35 35 GLY H H 1 7.743 0.006 . 1 . . . B 65 GLY H . 30061 1 702 . 2 2 35 35 GLY HA2 H 1 3.891 0.010 . 2 . . . B 65 GLY HA2 . 30061 1 703 . 2 2 35 35 GLY HA3 H 1 3.715 0.014 . 2 . . . B 65 GLY HA3 . 30061 1 704 . 2 2 35 35 GLY C C 13 173.170 0.000 . 1 . . . B 65 GLY C . 30061 1 705 . 2 2 35 35 GLY CA C 13 47.034 0.115 . 1 . . . B 65 GLY CA . 30061 1 706 . 2 2 35 35 GLY N N 15 104.026 0.027 . 1 . . . B 65 GLY N . 30061 1 707 . 2 2 36 36 HIS H H 1 7.733 0.012 . 1 . . . B 66 HIS H . 30061 1 708 . 2 2 36 36 HIS HA H 1 4.869 0.011 . 1 . . . B 66 HIS HA . 30061 1 709 . 2 2 36 36 HIS HB2 H 1 2.929 0.005 . 2 . . . B 66 HIS HB2 . 30061 1 710 . 2 2 36 36 HIS HB3 H 1 3.417 0.005 . 2 . . . B 66 HIS HB3 . 30061 1 711 . 2 2 36 36 HIS HD2 H 1 6.964 0.009 . 1 . . . B 66 HIS HD2 . 30061 1 712 . 2 2 36 36 HIS HE1 H 1 7.548 0.000 . 1 . . . B 66 HIS HE1 . 30061 1 713 . 2 2 36 36 HIS C C 13 175.105 0.000 . 1 . . . B 66 HIS C . 30061 1 714 . 2 2 36 36 HIS CA C 13 56.382 0.015 . 1 . . . B 66 HIS CA . 30061 1 715 . 2 2 36 36 HIS CB C 13 30.218 0.065 . 1 . . . B 66 HIS CB . 30061 1 716 . 2 2 36 36 HIS N N 15 114.317 0.027 . 1 . . . B 66 HIS N . 30061 1 717 . 2 2 37 37 LEU H H 1 7.661 0.008 . 1 . . . B 67 LEU H . 30061 1 718 . 2 2 37 37 LEU HA H 1 4.433 0.012 . 1 . . . B 67 LEU HA . 30061 1 719 . 2 2 37 37 LEU HB2 H 1 1.841 0.006 . 2 . . . B 67 LEU HB2 . 30061 1 720 . 2 2 37 37 LEU HB3 H 1 1.456 0.008 . 2 . . . B 67 LEU HB3 . 30061 1 721 . 2 2 37 37 LEU HG H 1 0.946 0.004 . 1 . . . B 67 LEU HG . 30061 1 722 . 2 2 37 37 LEU HD11 H 1 0.785 0.014 . 1 . . . B 67 LEU HD11 . 30061 1 723 . 2 2 37 37 LEU HD12 H 1 0.785 0.014 . 1 . . . B 67 LEU HD12 . 30061 1 724 . 2 2 37 37 LEU HD13 H 1 0.785 0.014 . 1 . . . B 67 LEU HD13 . 30061 1 725 . 2 2 37 37 LEU HD21 H 1 0.785 0.014 . 1 . . . B 67 LEU HD21 . 30061 1 726 . 2 2 37 37 LEU HD22 H 1 0.785 0.014 . 1 . . . B 67 LEU HD22 . 30061 1 727 . 2 2 37 37 LEU HD23 H 1 0.785 0.014 . 1 . . . B 67 LEU HD23 . 30061 1 728 . 2 2 37 37 LEU C C 13 176.021 0.000 . 1 . . . B 67 LEU C . 30061 1 729 . 2 2 37 37 LEU CA C 13 54.432 0.000 . 1 . . . B 67 LEU CA . 30061 1 730 . 2 2 37 37 LEU CB C 13 43.276 0.031 . 1 . . . B 67 LEU CB . 30061 1 731 . 2 2 37 37 LEU CG C 13 25.465 0.032 . 1 . . . B 67 LEU CG . 30061 1 732 . 2 2 37 37 LEU CD1 C 13 22.820 0.036 . 1 . . . B 67 LEU CD1 . 30061 1 733 . 2 2 37 37 LEU CD2 C 13 22.820 0.036 . 1 . . . B 67 LEU CD2 . 30061 1 734 . 2 2 37 37 LEU N N 15 123.864 0.007 . 1 . . . B 67 LEU N . 30061 1 735 . 2 2 38 38 ASN H H 1 7.611 0.013 . 1 . . . B 68 ASN H . 30061 1 736 . 2 2 38 38 ASN HA H 1 3.648 0.009 . 1 . . . B 68 ASN HA . 30061 1 737 . 2 2 38 38 ASN HB2 H 1 2.177 0.009 . 2 . . . B 68 ASN HB2 . 30061 1 738 . 2 2 38 38 ASN HB3 H 1 2.304 0.010 . 2 . . . B 68 ASN HB3 . 30061 1 739 . 2 2 38 38 ASN HD21 H 1 7.111 0.005 . 1 . . . B 68 ASN HD21 . 30061 1 740 . 2 2 38 38 ASN HD22 H 1 6.529 0.015 . 1 . . . B 68 ASN HD22 . 30061 1 741 . 2 2 38 38 ASN C C 13 172.363 0.000 . 1 . . . B 68 ASN C . 30061 1 742 . 2 2 38 38 ASN CA C 13 51.503 0.135 . 1 . . . B 68 ASN CA . 30061 1 743 . 2 2 38 38 ASN CB C 13 38.860 0.073 . 1 . . . B 68 ASN CB . 30061 1 744 . 2 2 38 38 ASN N N 15 113.603 0.016 . 1 . . . B 68 ASN N . 30061 1 745 . 2 2 38 38 ASN ND2 N 15 111.271 0.047 . 1 . . . B 68 ASN ND2 . 30061 1 746 . 2 2 39 39 SER H H 1 6.492 0.009 . 1 . . . B 69 SER H . 30061 1 747 . 2 2 39 39 SER HA H 1 4.590 0.010 . 1 . . . B 69 SER HA . 30061 1 748 . 2 2 39 39 SER HB2 H 1 3.401 0.016 . 2 . . . B 69 SER HB2 . 30061 1 749 . 2 2 39 39 SER HB3 H 1 3.380 0.011 . 2 . . . B 69 SER HB3 . 30061 1 750 . 2 2 39 39 SER C C 13 172.725 0.000 . 1 . . . B 69 SER C . 30061 1 751 . 2 2 39 39 SER CA C 13 56.836 0.102 . 1 . . . B 69 SER CA . 30061 1 752 . 2 2 39 39 SER CB C 13 66.382 0.089 . 1 . . . B 69 SER CB . 30061 1 753 . 2 2 39 39 SER N N 15 108.989 0.013 . 1 . . . B 69 SER N . 30061 1 754 . 2 2 40 40 TYR H H 1 8.690 0.007 . 1 . . . B 70 TYR H . 30061 1 755 . 2 2 40 40 TYR HA H 1 4.383 0.008 . 1 . . . B 70 TYR HA . 30061 1 756 . 2 2 40 40 TYR HB2 H 1 3.236 0.008 . 2 . . . B 70 TYR HB2 . 30061 1 757 . 2 2 40 40 TYR HB3 H 1 2.488 0.008 . 2 . . . B 70 TYR HB3 . 30061 1 758 . 2 2 40 40 TYR HD1 H 1 6.829 0.013 . 3 . . . B 70 TYR HD1 . 30061 1 759 . 2 2 40 40 TYR HD2 H 1 6.829 0.013 . 3 . . . B 70 TYR HD2 . 30061 1 760 . 2 2 40 40 TYR HE1 H 1 6.711 0.010 . 3 . . . B 70 TYR HE1 . 30061 1 761 . 2 2 40 40 TYR HE2 H 1 6.711 0.010 . 3 . . . B 70 TYR HE2 . 30061 1 762 . 2 2 40 40 TYR C C 13 173.274 0.000 . 1 . . . B 70 TYR C . 30061 1 763 . 2 2 40 40 TYR CA C 13 59.432 0.142 . 1 . . . B 70 TYR CA . 30061 1 764 . 2 2 40 40 TYR CB C 13 43.029 0.073 . 1 . . . B 70 TYR CB . 30061 1 765 . 2 2 40 40 TYR CD1 C 13 133.379 0.095 . 3 . . . B 70 TYR CD1 . 30061 1 766 . 2 2 40 40 TYR CD2 C 13 133.379 0.095 . 3 . . . B 70 TYR CD2 . 30061 1 767 . 2 2 40 40 TYR CE1 C 13 118.630 0.092 . 3 . . . B 70 TYR CE1 . 30061 1 768 . 2 2 40 40 TYR CE2 C 13 118.630 0.092 . 3 . . . B 70 TYR CE2 . 30061 1 769 . 2 2 40 40 TYR N N 15 119.132 0.013 . 1 . . . B 70 TYR N . 30061 1 770 . 2 2 41 41 THR H H 1 7.280 0.007 . 1 . . . B 71 THR H . 30061 1 771 . 2 2 41 41 THR HA H 1 4.725 0.022 . 1 . . . B 71 THR HA . 30061 1 772 . 2 2 41 41 THR HB H 1 3.621 0.007 . 1 . . . B 71 THR HB . 30061 1 773 . 2 2 41 41 THR HG21 H 1 0.785 0.009 . 1 . . . B 71 THR HG21 . 30061 1 774 . 2 2 41 41 THR HG22 H 1 0.785 0.009 . 1 . . . B 71 THR HG22 . 30061 1 775 . 2 2 41 41 THR HG23 H 1 0.785 0.009 . 1 . . . B 71 THR HG23 . 30061 1 776 . 2 2 41 41 THR C C 13 172.592 0.000 . 1 . . . B 71 THR C . 30061 1 777 . 2 2 41 41 THR CA C 13 61.803 0.025 . 1 . . . B 71 THR CA . 30061 1 778 . 2 2 41 41 THR CB C 13 68.875 0.135 . 1 . . . B 71 THR CB . 30061 1 779 . 2 2 41 41 THR CG2 C 13 20.603 0.067 . 1 . . . B 71 THR CG2 . 30061 1 780 . 2 2 41 41 THR N N 15 124.062 0.019 . 1 . . . B 71 THR N . 30061 1 781 . 2 2 42 42 ILE H H 1 8.616 0.009 . 1 . . . B 72 ILE H . 30061 1 782 . 2 2 42 42 ILE HA H 1 3.587 0.007 . 1 . . . B 72 ILE HA . 30061 1 783 . 2 2 42 42 ILE HB H 1 1.053 0.012 . 1 . . . B 72 ILE HB . 30061 1 784 . 2 2 42 42 ILE HG12 H 1 -0.223 0.012 . 2 . . . B 72 ILE HG12 . 30061 1 785 . 2 2 42 42 ILE HG13 H 1 1.194 0.008 . 2 . . . B 72 ILE HG13 . 30061 1 786 . 2 2 42 42 ILE HG21 H 1 -0.052 0.004 . 1 . . . B 72 ILE HG21 . 30061 1 787 . 2 2 42 42 ILE HG22 H 1 -0.052 0.004 . 1 . . . B 72 ILE HG22 . 30061 1 788 . 2 2 42 42 ILE HG23 H 1 -0.052 0.004 . 1 . . . B 72 ILE HG23 . 30061 1 789 . 2 2 42 42 ILE HD11 H 1 -0.202 0.014 . 1 . . . B 72 ILE HD11 . 30061 1 790 . 2 2 42 42 ILE HD12 H 1 -0.202 0.014 . 1 . . . B 72 ILE HD12 . 30061 1 791 . 2 2 42 42 ILE HD13 H 1 -0.202 0.014 . 1 . . . B 72 ILE HD13 . 30061 1 792 . 2 2 42 42 ILE C C 13 174.575 0.000 . 1 . . . B 72 ILE C . 30061 1 793 . 2 2 42 42 ILE CA C 13 62.117 0.154 . 1 . . . B 72 ILE CA . 30061 1 794 . 2 2 42 42 ILE CB C 13 38.576 0.049 . 1 . . . B 72 ILE CB . 30061 1 795 . 2 2 42 42 ILE CG1 C 13 26.875 0.066 . 1 . . . B 72 ILE CG1 . 30061 1 796 . 2 2 42 42 ILE CG2 C 13 17.434 0.035 . 1 . . . B 72 ILE CG2 . 30061 1 797 . 2 2 42 42 ILE CD1 C 13 13.348 0.035 . 1 . . . B 72 ILE CD1 . 30061 1 798 . 2 2 42 42 ILE N N 15 128.396 0.012 . 1 . . . B 72 ILE N . 30061 1 799 . 2 2 43 43 LYS H H 1 7.946 0.005 . 1 . . . B 73 LYS H . 30061 1 800 . 2 2 43 43 LYS HA H 1 4.836 0.018 . 1 . . . B 73 LYS HA . 30061 1 801 . 2 2 43 43 LYS HB2 H 1 1.629 0.008 . 2 . . . B 73 LYS HB2 . 30061 1 802 . 2 2 43 43 LYS HB3 H 1 1.904 0.013 . 2 . . . B 73 LYS HB3 . 30061 1 803 . 2 2 43 43 LYS HG2 H 1 1.239 0.008 . 1 . . . B 73 LYS HG2 . 30061 1 804 . 2 2 43 43 LYS HG3 H 1 1.238 0.007 . 1 . . . B 73 LYS HG3 . 30061 1 805 . 2 2 43 43 LYS HD2 H 1 1.902 0.015 . 2 . . . B 73 LYS HD2 . 30061 1 806 . 2 2 43 43 LYS HD3 H 1 1.610 0.011 . 2 . . . B 73 LYS HD3 . 30061 1 807 . 2 2 43 43 LYS HE2 H 1 2.863 0.005 . 1 . . . B 73 LYS HE2 . 30061 1 808 . 2 2 43 43 LYS HE3 H 1 2.863 0.005 . 1 . . . B 73 LYS HE3 . 30061 1 809 . 2 2 43 43 LYS C C 13 176.861 0.000 . 1 . . . B 73 LYS C . 30061 1 810 . 2 2 43 43 LYS CA C 13 54.535 0.054 . 1 . . . B 73 LYS CA . 30061 1 811 . 2 2 43 43 LYS CB C 13 35.155 0.020 . 1 . . . B 73 LYS CB . 30061 1 812 . 2 2 43 43 LYS CG C 13 25.528 0.041 . 1 . . . B 73 LYS CG . 30061 1 813 . 2 2 43 43 LYS CD C 13 29.275 0.055 . 1 . . . B 73 LYS CD . 30061 1 814 . 2 2 43 43 LYS CE C 13 42.033 0.017 . 1 . . . B 73 LYS CE . 30061 1 815 . 2 2 43 43 LYS N N 15 125.295 0.022 . 1 . . . B 73 LYS N . 30061 1 816 . 2 2 44 44 GLY H H 1 8.790 0.005 . 1 . . . B 74 GLY H . 30061 1 817 . 2 2 44 44 GLY HA2 H 1 3.902 0.006 . 2 . . . B 74 GLY HA2 . 30061 1 818 . 2 2 44 44 GLY HA3 H 1 4.044 0.008 . 2 . . . B 74 GLY HA3 . 30061 1 819 . 2 2 44 44 GLY C C 13 175.526 0.000 . 1 . . . B 74 GLY C . 30061 1 820 . 2 2 44 44 GLY CA C 13 46.614 0.158 . 1 . . . B 74 GLY CA . 30061 1 821 . 2 2 44 44 GLY N N 15 107.892 0.013 . 1 . . . B 74 GLY N . 30061 1 822 . 2 2 45 45 LEU H H 1 8.668 0.010 . 1 . . . B 75 LEU H . 30061 1 823 . 2 2 45 45 LEU HA H 1 4.380 0.008 . 1 . . . B 75 LEU HA . 30061 1 824 . 2 2 45 45 LEU HB2 H 1 1.265 0.015 . 1 . . . B 75 LEU HB2 . 30061 1 825 . 2 2 45 45 LEU HB3 H 1 1.265 0.015 . 1 . . . B 75 LEU HB3 . 30061 1 826 . 2 2 45 45 LEU HG H 1 0.420 0.015 . 1 . . . B 75 LEU HG . 30061 1 827 . 2 2 45 45 LEU HD11 H 1 0.091 0.006 . 1 . . . B 75 LEU HD11 . 30061 1 828 . 2 2 45 45 LEU HD12 H 1 0.091 0.006 . 1 . . . B 75 LEU HD12 . 30061 1 829 . 2 2 45 45 LEU HD13 H 1 0.091 0.006 . 1 . . . B 75 LEU HD13 . 30061 1 830 . 2 2 45 45 LEU HD21 H 1 0.091 0.006 . 1 . . . B 75 LEU HD21 . 30061 1 831 . 2 2 45 45 LEU HD22 H 1 0.091 0.006 . 1 . . . B 75 LEU HD22 . 30061 1 832 . 2 2 45 45 LEU HD23 H 1 0.091 0.006 . 1 . . . B 75 LEU HD23 . 30061 1 833 . 2 2 45 45 LEU C C 13 175.964 0.000 . 1 . . . B 75 LEU C . 30061 1 834 . 2 2 45 45 LEU CA C 13 53.915 0.146 . 1 . . . B 75 LEU CA . 30061 1 835 . 2 2 45 45 LEU CB C 13 42.430 0.025 . 1 . . . B 75 LEU CB . 30061 1 836 . 2 2 45 45 LEU CG C 13 27.108 0.009 . 1 . . . B 75 LEU CG . 30061 1 837 . 2 2 45 45 LEU CD1 C 13 20.166 0.067 . 1 . . . B 75 LEU CD1 . 30061 1 838 . 2 2 45 45 LEU CD2 C 13 20.166 0.067 . 1 . . . B 75 LEU CD2 . 30061 1 839 . 2 2 45 45 LEU N N 15 120.816 0.018 . 1 . . . B 75 LEU N . 30061 1 840 . 2 2 46 46 LYS H H 1 8.311 0.004 . 1 . . . B 76 LYS H . 30061 1 841 . 2 2 46 46 LYS HA H 1 4.871 0.006 . 1 . . . B 76 LYS HA . 30061 1 842 . 2 2 46 46 LYS HB2 H 1 1.869 0.024 . 2 . . . B 76 LYS HB2 . 30061 1 843 . 2 2 46 46 LYS HB3 H 1 1.752 0.008 . 2 . . . B 76 LYS HB3 . 30061 1 844 . 2 2 46 46 LYS HG2 H 1 1.556 0.014 . 2 . . . B 76 LYS HG2 . 30061 1 845 . 2 2 46 46 LYS HG3 H 1 1.500 0.017 . 2 . . . B 76 LYS HG3 . 30061 1 846 . 2 2 46 46 LYS HD2 H 1 1.703 0.003 . 1 . . . B 76 LYS HD2 . 30061 1 847 . 2 2 46 46 LYS HD3 H 1 1.703 0.003 . 1 . . . B 76 LYS HD3 . 30061 1 848 . 2 2 46 46 LYS HE2 H 1 3.024 0.003 . 1 . . . B 76 LYS HE2 . 30061 1 849 . 2 2 46 46 LYS HE3 H 1 3.024 0.003 . 1 . . . B 76 LYS HE3 . 30061 1 850 . 2 2 46 46 LYS C C 13 174.660 0.000 . 1 . . . B 76 LYS C . 30061 1 851 . 2 2 46 46 LYS CA C 13 53.094 0.000 . 1 . . . B 76 LYS CA . 30061 1 852 . 2 2 46 46 LYS CB C 13 33.798 0.043 . 1 . . . B 76 LYS CB . 30061 1 853 . 2 2 46 46 LYS CG C 13 24.846 0.023 . 1 . . . B 76 LYS CG . 30061 1 854 . 2 2 46 46 LYS CD C 13 29.272 0.108 . 1 . . . B 76 LYS CD . 30061 1 855 . 2 2 46 46 LYS CE C 13 42.278 0.081 . 1 . . . B 76 LYS CE . 30061 1 856 . 2 2 46 46 LYS N N 15 120.495 0.029 . 1 . . . B 76 LYS N . 30061 1 857 . 2 2 48 48 GLY HA2 H 1 4.078 0.009 . 2 . . . B 78 GLY HA2 . 30061 1 858 . 2 2 48 48 GLY HA3 H 1 3.745 0.007 . 2 . . . B 78 GLY HA3 . 30061 1 859 . 2 2 48 48 GLY C C 13 173.833 0.000 . 1 . . . B 78 GLY C . 30061 1 860 . 2 2 48 48 GLY CA C 13 46.207 0.168 . 1 . . . B 78 GLY CA . 30061 1 861 . 2 2 49 49 VAL H H 1 7.368 0.004 . 1 . . . B 79 VAL H . 30061 1 862 . 2 2 49 49 VAL HA H 1 3.972 0.004 . 1 . . . B 79 VAL HA . 30061 1 863 . 2 2 49 49 VAL HB H 1 1.999 0.023 . 1 . . . B 79 VAL HB . 30061 1 864 . 2 2 49 49 VAL HG11 H 1 0.776 0.009 . 2 . . . B 79 VAL HG11 . 30061 1 865 . 2 2 49 49 VAL HG12 H 1 0.776 0.009 . 2 . . . B 79 VAL HG12 . 30061 1 866 . 2 2 49 49 VAL HG13 H 1 0.776 0.009 . 2 . . . B 79 VAL HG13 . 30061 1 867 . 2 2 49 49 VAL HG21 H 1 0.237 0.022 . 2 . . . B 79 VAL HG21 . 30061 1 868 . 2 2 49 49 VAL HG22 H 1 0.237 0.022 . 2 . . . B 79 VAL HG22 . 30061 1 869 . 2 2 49 49 VAL HG23 H 1 0.237 0.022 . 2 . . . B 79 VAL HG23 . 30061 1 870 . 2 2 49 49 VAL C C 13 175.080 0.000 . 1 . . . B 79 VAL C . 30061 1 871 . 2 2 49 49 VAL CA C 13 62.049 0.126 . 1 . . . B 79 VAL CA . 30061 1 872 . 2 2 49 49 VAL CB C 13 33.853 0.008 . 1 . . . B 79 VAL CB . 30061 1 873 . 2 2 49 49 VAL CG1 C 13 22.893 0.017 . 2 . . . B 79 VAL CG1 . 30061 1 874 . 2 2 49 49 VAL CG2 C 13 20.291 0.026 . 2 . . . B 79 VAL CG2 . 30061 1 875 . 2 2 49 49 VAL N N 15 121.696 0.018 . 1 . . . B 79 VAL N . 30061 1 876 . 2 2 50 50 VAL HA H 1 4.219 0.007 . 1 . . . B 80 VAL HA . 30061 1 877 . 2 2 50 50 VAL HB H 1 1.798 0.012 . 1 . . . B 80 VAL HB . 30061 1 878 . 2 2 50 50 VAL HG11 H 1 0.889 0.025 . 1 . . . B 80 VAL HG11 . 30061 1 879 . 2 2 50 50 VAL HG12 H 1 0.889 0.025 . 1 . . . B 80 VAL HG12 . 30061 1 880 . 2 2 50 50 VAL HG13 H 1 0.889 0.025 . 1 . . . B 80 VAL HG13 . 30061 1 881 . 2 2 50 50 VAL HG21 H 1 0.889 0.025 . 1 . . . B 80 VAL HG21 . 30061 1 882 . 2 2 50 50 VAL HG22 H 1 0.889 0.025 . 1 . . . B 80 VAL HG22 . 30061 1 883 . 2 2 50 50 VAL HG23 H 1 0.889 0.025 . 1 . . . B 80 VAL HG23 . 30061 1 884 . 2 2 50 50 VAL C C 13 175.221 0.000 . 1 . . . B 80 VAL C . 30061 1 885 . 2 2 50 50 VAL CA C 13 62.321 0.163 . 1 . . . B 80 VAL CA . 30061 1 886 . 2 2 50 50 VAL CB C 13 31.638 0.070 . 1 . . . B 80 VAL CB . 30061 1 887 . 2 2 50 50 VAL CG1 C 13 21.174 0.084 . 1 . . . B 80 VAL CG1 . 30061 1 888 . 2 2 50 50 VAL CG2 C 13 21.174 0.084 . 1 . . . B 80 VAL CG2 . 30061 1 889 . 2 2 51 51 TYR H H 1 9.382 0.008 . 1 . . . B 81 TYR H . 30061 1 890 . 2 2 51 51 TYR HA H 1 4.397 0.010 . 1 . . . B 81 TYR HA . 30061 1 891 . 2 2 51 51 TYR HB2 H 1 0.824 0.013 . 2 . . . B 81 TYR HB2 . 30061 1 892 . 2 2 51 51 TYR HB3 H 1 1.848 0.011 . 2 . . . B 81 TYR HB3 . 30061 1 893 . 2 2 51 51 TYR HD1 H 1 6.990 0.009 . 3 . . . B 81 TYR HD1 . 30061 1 894 . 2 2 51 51 TYR HD2 H 1 6.990 0.009 . 3 . . . B 81 TYR HD2 . 30061 1 895 . 2 2 51 51 TYR HE1 H 1 6.789 0.039 . 3 . . . B 81 TYR HE1 . 30061 1 896 . 2 2 51 51 TYR HE2 H 1 6.789 0.039 . 3 . . . B 81 TYR HE2 . 30061 1 897 . 2 2 51 51 TYR C C 13 174.482 0.000 . 1 . . . B 81 TYR C . 30061 1 898 . 2 2 51 51 TYR CA C 13 57.934 0.139 . 1 . . . B 81 TYR CA . 30061 1 899 . 2 2 51 51 TYR CB C 13 40.359 0.059 . 1 . . . B 81 TYR CB . 30061 1 900 . 2 2 51 51 TYR CD1 C 13 133.044 0.130 . 3 . . . B 81 TYR CD1 . 30061 1 901 . 2 2 51 51 TYR CD2 C 13 133.044 0.130 . 3 . . . B 81 TYR CD2 . 30061 1 902 . 2 2 51 51 TYR CE1 C 13 119.865 0.000 . 3 . . . B 81 TYR CE1 . 30061 1 903 . 2 2 51 51 TYR CE2 C 13 119.865 0.000 . 3 . . . B 81 TYR CE2 . 30061 1 904 . 2 2 51 51 TYR N N 15 128.886 0.017 . 1 . . . B 81 TYR N . 30061 1 905 . 2 2 52 52 GLU H H 1 8.922 0.007 . 1 . . . B 82 GLU H . 30061 1 906 . 2 2 52 52 GLU HA H 1 5.096 0.019 . 1 . . . B 82 GLU HA . 30061 1 907 . 2 2 52 52 GLU HB2 H 1 1.888 0.018 . 2 . . . B 82 GLU HB2 . 30061 1 908 . 2 2 52 52 GLU HB3 H 1 2.160 0.015 . 2 . . . B 82 GLU HB3 . 30061 1 909 . 2 2 52 52 GLU HG2 H 1 2.268 0.007 . 2 . . . B 82 GLU HG2 . 30061 1 910 . 2 2 52 52 GLU HG3 H 1 2.157 0.012 . 2 . . . B 82 GLU HG3 . 30061 1 911 . 2 2 52 52 GLU C C 13 174.774 0.000 . 1 . . . B 82 GLU C . 30061 1 912 . 2 2 52 52 GLU CA C 13 54.263 0.086 . 1 . . . B 82 GLU CA . 30061 1 913 . 2 2 52 52 GLU CB C 13 32.654 0.062 . 1 . . . B 82 GLU CB . 30061 1 914 . 2 2 52 52 GLU CG C 13 36.132 0.033 . 1 . . . B 82 GLU CG . 30061 1 915 . 2 2 52 52 GLU N N 15 117.634 0.040 . 1 . . . B 82 GLU N . 30061 1 916 . 2 2 53 53 GLY H H 1 9.070 0.011 . 1 . . . B 83 GLY H . 30061 1 917 . 2 2 53 53 GLY HA2 H 1 2.643 0.011 . 2 . . . B 83 GLY HA2 . 30061 1 918 . 2 2 53 53 GLY HA3 H 1 5.805 0.014 . 2 . . . B 83 GLY HA3 . 30061 1 919 . 2 2 53 53 GLY C C 13 174.194 0.000 . 1 . . . B 83 GLY C . 30061 1 920 . 2 2 53 53 GLY CA C 13 43.038 0.091 . 1 . . . B 83 GLY CA . 30061 1 921 . 2 2 53 53 GLY N N 15 109.129 0.022 . 1 . . . B 83 GLY N . 30061 1 922 . 2 2 54 54 GLN H H 1 9.260 0.005 . 1 . . . B 84 GLN H . 30061 1 923 . 2 2 54 54 GLN HA H 1 5.138 0.016 . 1 . . . B 84 GLN HA . 30061 1 924 . 2 2 54 54 GLN HB2 H 1 1.548 0.009 . 1 . . . B 84 GLN HB2 . 30061 1 925 . 2 2 54 54 GLN HB3 H 1 1.548 0.009 . 1 . . . B 84 GLN HB3 . 30061 1 926 . 2 2 54 54 GLN HG2 H 1 2.006 0.010 . 1 . . . B 84 GLN HG2 . 30061 1 927 . 2 2 54 54 GLN HG3 H 1 2.006 0.010 . 1 . . . B 84 GLN HG3 . 30061 1 928 . 2 2 54 54 GLN HE21 H 1 6.755 0.028 . 1 . . . B 84 GLN HE21 . 30061 1 929 . 2 2 54 54 GLN HE22 H 1 6.487 0.006 . 1 . . . B 84 GLN HE22 . 30061 1 930 . 2 2 54 54 GLN C C 13 173.916 0.000 . 1 . . . B 84 GLN C . 30061 1 931 . 2 2 54 54 GLN CA C 13 54.468 0.141 . 1 . . . B 84 GLN CA . 30061 1 932 . 2 2 54 54 GLN CB C 13 32.612 0.031 . 1 . . . B 84 GLN CB . 30061 1 933 . 2 2 54 54 GLN CG C 13 33.568 0.093 . 1 . . . B 84 GLN CG . 30061 1 934 . 2 2 54 54 GLN N N 15 118.772 0.017 . 1 . . . B 84 GLN N . 30061 1 935 . 2 2 54 54 GLN NE2 N 15 110.164 0.031 . 1 . . . B 84 GLN NE2 . 30061 1 936 . 2 2 55 55 LEU H H 1 9.127 0.005 . 1 . . . B 85 LEU H . 30061 1 937 . 2 2 55 55 LEU HA H 1 5.117 0.008 . 1 . . . B 85 LEU HA . 30061 1 938 . 2 2 55 55 LEU HB2 H 1 1.715 0.006 . 2 . . . B 85 LEU HB2 . 30061 1 939 . 2 2 55 55 LEU HB3 H 1 0.907 0.006 . 2 . . . B 85 LEU HB3 . 30061 1 940 . 2 2 55 55 LEU HG H 1 -0.112 0.007 . 1 . . . B 85 LEU HG . 30061 1 941 . 2 2 55 55 LEU HD11 H 1 -0.242 0.013 . 2 . . . B 85 LEU HD11 . 30061 1 942 . 2 2 55 55 LEU HD12 H 1 -0.242 0.013 . 2 . . . B 85 LEU HD12 . 30061 1 943 . 2 2 55 55 LEU HD13 H 1 -0.242 0.013 . 2 . . . B 85 LEU HD13 . 30061 1 944 . 2 2 55 55 LEU HD21 H 1 -0.261 0.027 . 2 . . . B 85 LEU HD21 . 30061 1 945 . 2 2 55 55 LEU HD22 H 1 -0.261 0.027 . 2 . . . B 85 LEU HD22 . 30061 1 946 . 2 2 55 55 LEU HD23 H 1 -0.261 0.027 . 2 . . . B 85 LEU HD23 . 30061 1 947 . 2 2 55 55 LEU C C 13 174.673 0.000 . 1 . . . B 85 LEU C . 30061 1 948 . 2 2 55 55 LEU CA C 13 53.860 0.059 . 1 . . . B 85 LEU CA . 30061 1 949 . 2 2 55 55 LEU CB C 13 44.592 0.049 . 1 . . . B 85 LEU CB . 30061 1 950 . 2 2 55 55 LEU CG C 13 25.887 0.052 . 1 . . . B 85 LEU CG . 30061 1 951 . 2 2 55 55 LEU CD1 C 13 21.889 0.034 . 2 . . . B 85 LEU CD1 . 30061 1 952 . 2 2 55 55 LEU CD2 C 13 21.830 0.054 . 2 . . . B 85 LEU CD2 . 30061 1 953 . 2 2 55 55 LEU N N 15 124.432 0.009 . 1 . . . B 85 LEU N . 30061 1 954 . 2 2 56 56 ILE H H 1 9.821 0.024 . 1 . . . B 86 ILE H . 30061 1 955 . 2 2 56 56 ILE HA H 1 5.014 0.011 . 1 . . . B 86 ILE HA . 30061 1 956 . 2 2 56 56 ILE HB H 1 1.890 0.011 . 1 . . . B 86 ILE HB . 30061 1 957 . 2 2 56 56 ILE HG12 H 1 0.885 0.013 . 2 . . . B 86 ILE HG12 . 30061 1 958 . 2 2 56 56 ILE HG13 H 1 1.369 0.009 . 2 . . . B 86 ILE HG13 . 30061 1 959 . 2 2 56 56 ILE HG21 H 1 0.650 0.006 . 1 . . . B 86 ILE HG21 . 30061 1 960 . 2 2 56 56 ILE HG22 H 1 0.650 0.006 . 1 . . . B 86 ILE HG22 . 30061 1 961 . 2 2 56 56 ILE HG23 H 1 0.650 0.006 . 1 . . . B 86 ILE HG23 . 30061 1 962 . 2 2 56 56 ILE HD11 H 1 0.601 0.015 . 1 . . . B 86 ILE HD11 . 30061 1 963 . 2 2 56 56 ILE HD12 H 1 0.601 0.015 . 1 . . . B 86 ILE HD12 . 30061 1 964 . 2 2 56 56 ILE HD13 H 1 0.601 0.015 . 1 . . . B 86 ILE HD13 . 30061 1 965 . 2 2 56 56 ILE C C 13 175.958 0.000 . 1 . . . B 86 ILE C . 30061 1 966 . 2 2 56 56 ILE CA C 13 60.186 0.040 . 1 . . . B 86 ILE CA . 30061 1 967 . 2 2 56 56 ILE CB C 13 39.640 0.058 . 1 . . . B 86 ILE CB . 30061 1 968 . 2 2 56 56 ILE CG1 C 13 28.068 0.075 . 1 . . . B 86 ILE CG1 . 30061 1 969 . 2 2 56 56 ILE CG2 C 13 17.592 0.063 . 1 . . . B 86 ILE CG2 . 30061 1 970 . 2 2 56 56 ILE CD1 C 13 13.573 0.016 . 1 . . . B 86 ILE CD1 . 30061 1 971 . 2 2 56 56 ILE N N 15 130.432 0.017 . 1 . . . B 86 ILE N . 30061 1 972 . 2 2 57 57 SER H H 1 9.115 0.004 . 1 . . . B 87 SER H . 30061 1 973 . 2 2 57 57 SER HA H 1 4.603 0.016 . 1 . . . B 87 SER HA . 30061 1 974 . 2 2 57 57 SER HB2 H 1 3.701 0.010 . 1 . . . B 87 SER HB2 . 30061 1 975 . 2 2 57 57 SER HB3 H 1 3.702 0.011 . 1 . . . B 87 SER HB3 . 30061 1 976 . 2 2 57 57 SER C C 13 173.629 0.000 . 1 . . . B 87 SER C . 30061 1 977 . 2 2 57 57 SER CA C 13 56.488 0.137 . 1 . . . B 87 SER CA . 30061 1 978 . 2 2 57 57 SER CB C 13 64.712 0.190 . 1 . . . B 87 SER CB . 30061 1 979 . 2 2 57 57 SER N N 15 121.654 0.039 . 1 . . . B 87 SER N . 30061 1 980 . 2 2 58 58 ILE H H 1 8.164 0.006 . 1 . . . B 88 ILE H . 30061 1 981 . 2 2 58 58 ILE HA H 1 4.402 0.009 . 1 . . . B 88 ILE HA . 30061 1 982 . 2 2 58 58 ILE HB H 1 1.792 0.008 . 1 . . . B 88 ILE HB . 30061 1 983 . 2 2 58 58 ILE HG12 H 1 1.245 0.012 . 2 . . . B 88 ILE HG12 . 30061 1 984 . 2 2 58 58 ILE HG13 H 1 0.948 0.009 . 2 . . . B 88 ILE HG13 . 30061 1 985 . 2 2 58 58 ILE HG21 H 1 0.803 0.009 . 1 . . . B 88 ILE HG21 . 30061 1 986 . 2 2 58 58 ILE HG22 H 1 0.803 0.009 . 1 . . . B 88 ILE HG22 . 30061 1 987 . 2 2 58 58 ILE HG23 H 1 0.803 0.009 . 1 . . . B 88 ILE HG23 . 30061 1 988 . 2 2 58 58 ILE HD11 H 1 0.636 0.006 . 1 . . . B 88 ILE HD11 . 30061 1 989 . 2 2 58 58 ILE HD12 H 1 0.636 0.006 . 1 . . . B 88 ILE HD12 . 30061 1 990 . 2 2 58 58 ILE HD13 H 1 0.636 0.006 . 1 . . . B 88 ILE HD13 . 30061 1 991 . 2 2 58 58 ILE C C 13 175.577 0.000 . 1 . . . B 88 ILE C . 30061 1 992 . 2 2 58 58 ILE CA C 13 60.844 0.069 . 1 . . . B 88 ILE CA . 30061 1 993 . 2 2 58 58 ILE CB C 13 37.581 0.115 . 1 . . . B 88 ILE CB . 30061 1 994 . 2 2 58 58 ILE CG1 C 13 27.614 0.057 . 1 . . . B 88 ILE CG1 . 30061 1 995 . 2 2 58 58 ILE CG2 C 13 17.332 0.027 . 1 . . . B 88 ILE CG2 . 30061 1 996 . 2 2 58 58 ILE CD1 C 13 12.850 0.040 . 1 . . . B 88 ILE CD1 . 30061 1 997 . 2 2 58 58 ILE N N 15 124.646 0.021 . 1 . . . B 88 ILE N . 30061 1 998 . 2 2 59 59 GLN H H 1 8.514 0.012 . 1 . . . B 89 GLN H . 30061 1 999 . 2 2 59 59 GLN HA H 1 4.754 0.016 . 1 . . . B 89 GLN HA . 30061 1 1000 . 2 2 59 59 GLN HB2 H 1 2.363 0.028 . 2 . . . B 89 GLN HB2 . 30061 1 1001 . 2 2 59 59 GLN HB3 H 1 1.950 0.011 . 2 . . . B 89 GLN HB3 . 30061 1 1002 . 2 2 59 59 GLN HG2 H 1 2.281 0.011 . 2 . . . B 89 GLN HG2 . 30061 1 1003 . 2 2 59 59 GLN HG3 H 1 2.417 0.018 . 2 . . . B 89 GLN HG3 . 30061 1 1004 . 2 2 59 59 GLN HE21 H 1 7.458 0.005 . 1 . . . B 89 GLN HE21 . 30061 1 1005 . 2 2 59 59 GLN HE22 H 1 6.887 0.014 . 1 . . . B 89 GLN HE22 . 30061 1 1006 . 2 2 59 59 GLN C C 13 177.078 0.000 . 1 . . . B 89 GLN C . 30061 1 1007 . 2 2 59 59 GLN CA C 13 55.252 0.000 . 1 . . . B 89 GLN CA . 30061 1 1008 . 2 2 59 59 GLN CB C 13 30.250 0.075 . 1 . . . B 89 GLN CB . 30061 1 1009 . 2 2 59 59 GLN CG C 13 34.064 0.052 . 1 . . . B 89 GLN CG . 30061 1 1010 . 2 2 59 59 GLN N N 15 125.496 0.024 . 1 . . . B 89 GLN N . 30061 1 1011 . 2 2 59 59 GLN NE2 N 15 111.449 0.033 . 1 . . . B 89 GLN NE2 . 30061 1 1012 . 2 2 60 60 GLN H H 1 8.475 0.011 . 1 . . . B 90 GLN H . 30061 1 1013 . 2 2 60 60 GLN HA H 1 3.921 0.005 . 1 . . . B 90 GLN HA . 30061 1 1014 . 2 2 60 60 GLN HB2 H 1 1.676 0.008 . 2 . . . B 90 GLN HB2 . 30061 1 1015 . 2 2 60 60 GLN HB3 H 1 1.829 0.006 . 2 . . . B 90 GLN HB3 . 30061 1 1016 . 2 2 60 60 GLN HG2 H 1 1.836 0.008 . 2 . . . B 90 GLN HG2 . 30061 1 1017 . 2 2 60 60 GLN HG3 H 1 1.979 0.008 . 2 . . . B 90 GLN HG3 . 30061 1 1018 . 2 2 60 60 GLN HE21 H 1 6.761 0.011 . 1 . . . B 90 GLN HE21 . 30061 1 1019 . 2 2 60 60 GLN HE22 H 1 7.250 0.006 . 1 . . . B 90 GLN HE22 . 30061 1 1020 . 2 2 60 60 GLN C C 13 176.393 0.000 . 1 . . . B 90 GLN C . 30061 1 1021 . 2 2 60 60 GLN CA C 13 58.395 0.074 . 1 . . . B 90 GLN CA . 30061 1 1022 . 2 2 60 60 GLN CB C 13 28.751 0.138 . 1 . . . B 90 GLN CB . 30061 1 1023 . 2 2 60 60 GLN CG C 13 33.026 0.122 . 1 . . . B 90 GLN CG . 30061 1 1024 . 2 2 60 60 GLN N N 15 120.841 0.017 . 1 . . . B 90 GLN N . 30061 1 1025 . 2 2 60 60 GLN NE2 N 15 111.225 0.020 . 1 . . . B 90 GLN NE2 . 30061 1 1026 . 2 2 61 61 TYR H H 1 8.170 0.009 . 1 . . . B 91 TYR H . 30061 1 1027 . 2 2 61 61 TYR HA H 1 4.585 0.010 . 1 . . . B 91 TYR HA . 30061 1 1028 . 2 2 61 61 TYR HB2 H 1 3.312 0.005 . 2 . . . B 91 TYR HB2 . 30061 1 1029 . 2 2 61 61 TYR HB3 H 1 3.064 0.020 . 2 . . . B 91 TYR HB3 . 30061 1 1030 . 2 2 61 61 TYR HD1 H 1 7.131 0.006 . 3 . . . B 91 TYR HD1 . 30061 1 1031 . 2 2 61 61 TYR HD2 H 1 7.131 0.006 . 3 . . . B 91 TYR HD2 . 30061 1 1032 . 2 2 61 61 TYR HE1 H 1 6.813 0.006 . 3 . . . B 91 TYR HE1 . 30061 1 1033 . 2 2 61 61 TYR HE2 H 1 6.813 0.006 . 3 . . . B 91 TYR HE2 . 30061 1 1034 . 2 2 61 61 TYR C C 13 176.485 0.000 . 1 . . . B 91 TYR C . 30061 1 1035 . 2 2 61 61 TYR CA C 13 58.034 0.065 . 1 . . . B 91 TYR CA . 30061 1 1036 . 2 2 61 61 TYR CB C 13 36.683 0.030 . 1 . . . B 91 TYR CB . 30061 1 1037 . 2 2 61 61 TYR CD1 C 13 133.263 0.079 . 3 . . . B 91 TYR CD1 . 30061 1 1038 . 2 2 61 61 TYR CD2 C 13 133.263 0.079 . 3 . . . B 91 TYR CD2 . 30061 1 1039 . 2 2 61 61 TYR CE1 C 13 118.533 0.085 . 3 . . . B 91 TYR CE1 . 30061 1 1040 . 2 2 61 61 TYR CE2 C 13 118.533 0.085 . 3 . . . B 91 TYR CE2 . 30061 1 1041 . 2 2 61 61 TYR N N 15 115.614 0.052 . 1 . . . B 91 TYR N . 30061 1 1042 . 2 2 62 62 GLY H H 1 7.974 0.007 . 1 . . . B 92 GLY H . 30061 1 1043 . 2 2 62 62 GLY HA2 H 1 4.248 0.012 . 2 . . . B 92 GLY HA2 . 30061 1 1044 . 2 2 62 62 GLY HA3 H 1 3.564 0.009 . 2 . . . B 92 GLY HA3 . 30061 1 1045 . 2 2 62 62 GLY C C 13 174.218 0.000 . 1 . . . B 92 GLY C . 30061 1 1046 . 2 2 62 62 GLY CA C 13 45.687 0.116 . 1 . . . B 92 GLY CA . 30061 1 1047 . 2 2 62 62 GLY N N 15 107.044 0.017 . 1 . . . B 92 GLY N . 30061 1 1048 . 2 2 63 63 HIS H H 1 7.653 0.023 . 1 . . . B 93 HIS H . 30061 1 1049 . 2 2 63 63 HIS HA H 1 4.461 0.008 . 1 . . . B 93 HIS HA . 30061 1 1050 . 2 2 63 63 HIS HB2 H 1 2.961 0.021 . 2 . . . B 93 HIS HB2 . 30061 1 1051 . 2 2 63 63 HIS HB3 H 1 3.062 0.018 . 2 . . . B 93 HIS HB3 . 30061 1 1052 . 2 2 63 63 HIS C C 13 174.269 0.000 . 1 . . . B 93 HIS C . 30061 1 1053 . 2 2 63 63 HIS CA C 13 57.527 0.050 . 1 . . . B 93 HIS CA . 30061 1 1054 . 2 2 63 63 HIS CB C 13 31.240 0.189 . 1 . . . B 93 HIS CB . 30061 1 1055 . 2 2 63 63 HIS N N 15 120.306 0.068 . 1 . . . B 93 HIS N . 30061 1 1056 . 2 2 64 64 GLN H H 1 7.990 0.036 . 1 . . . B 94 GLN H . 30061 1 1057 . 2 2 64 64 GLN HA H 1 5.253 0.012 . 1 . . . B 94 GLN HA . 30061 1 1058 . 2 2 64 64 GLN HB2 H 1 1.756 0.019 . 2 . . . B 94 GLN HB2 . 30061 1 1059 . 2 2 64 64 GLN HB3 H 1 1.711 0.011 . 2 . . . B 94 GLN HB3 . 30061 1 1060 . 2 2 64 64 GLN HG2 H 1 2.231 0.008 . 2 . . . B 94 GLN HG2 . 30061 1 1061 . 2 2 64 64 GLN HG3 H 1 2.070 0.006 . 2 . . . B 94 GLN HG3 . 30061 1 1062 . 2 2 64 64 GLN HE21 H 1 7.201 0.007 . 1 . . . B 94 GLN HE21 . 30061 1 1063 . 2 2 64 64 GLN HE22 H 1 6.542 0.006 . 1 . . . B 94 GLN HE22 . 30061 1 1064 . 2 2 64 64 GLN C C 13 174.767 0.000 . 1 . . . B 94 GLN C . 30061 1 1065 . 2 2 64 64 GLN CA C 13 54.381 0.069 . 1 . . . B 94 GLN CA . 30061 1 1066 . 2 2 64 64 GLN CB C 13 31.484 0.070 . 1 . . . B 94 GLN CB . 30061 1 1067 . 2 2 64 64 GLN CG C 13 33.473 0.059 . 1 . . . B 94 GLN CG . 30061 1 1068 . 2 2 64 64 GLN N N 15 123.232 0.118 . 1 . . . B 94 GLN N . 30061 1 1069 . 2 2 64 64 GLN NE2 N 15 109.565 0.019 . 1 . . . B 94 GLN NE2 . 30061 1 1070 . 2 2 65 65 GLU H H 1 8.145 0.009 . 1 . . . B 95 GLU H . 30061 1 1071 . 2 2 65 65 GLU HA H 1 4.620 0.014 . 1 . . . B 95 GLU HA . 30061 1 1072 . 2 2 65 65 GLU HB2 H 1 1.849 0.008 . 2 . . . B 95 GLU HB2 . 30061 1 1073 . 2 2 65 65 GLU HB3 H 1 2.051 0.005 . 2 . . . B 95 GLU HB3 . 30061 1 1074 . 2 2 65 65 GLU HG2 H 1 2.210 0.004 . 1 . . . B 95 GLU HG2 . 30061 1 1075 . 2 2 65 65 GLU HG3 H 1 2.210 0.004 . 1 . . . B 95 GLU HG3 . 30061 1 1076 . 2 2 65 65 GLU C C 13 174.647 0.000 . 1 . . . B 95 GLU C . 30061 1 1077 . 2 2 65 65 GLU CA C 13 55.238 0.000 . 1 . . . B 95 GLU CA . 30061 1 1078 . 2 2 65 65 GLU CB C 13 32.334 0.000 . 1 . . . B 95 GLU CB . 30061 1 1079 . 2 2 65 65 GLU CG C 13 36.156 0.000 . 1 . . . B 95 GLU CG . 30061 1 1080 . 2 2 65 65 GLU N N 15 121.141 0.024 . 1 . . . B 95 GLU N . 30061 1 1081 . 2 2 66 66 VAL H H 1 8.762 0.005 . 1 . . . B 96 VAL H . 30061 1 1082 . 2 2 66 66 VAL HA H 1 4.697 0.026 . 1 . . . B 96 VAL HA . 30061 1 1083 . 2 2 66 66 VAL HB H 1 1.949 0.014 . 1 . . . B 96 VAL HB . 30061 1 1084 . 2 2 66 66 VAL HG11 H 1 0.798 0.015 . 2 . . . B 96 VAL HG11 . 30061 1 1085 . 2 2 66 66 VAL HG12 H 1 0.798 0.015 . 2 . . . B 96 VAL HG12 . 30061 1 1086 . 2 2 66 66 VAL HG13 H 1 0.798 0.015 . 2 . . . B 96 VAL HG13 . 30061 1 1087 . 2 2 66 66 VAL HG21 H 1 0.726 0.013 . 2 . . . B 96 VAL HG21 . 30061 1 1088 . 2 2 66 66 VAL HG22 H 1 0.726 0.013 . 2 . . . B 96 VAL HG22 . 30061 1 1089 . 2 2 66 66 VAL HG23 H 1 0.726 0.013 . 2 . . . B 96 VAL HG23 . 30061 1 1090 . 2 2 66 66 VAL C C 13 175.286 0.000 . 1 . . . B 96 VAL C . 30061 1 1091 . 2 2 66 66 VAL CA C 13 61.872 0.123 . 1 . . . B 96 VAL CA . 30061 1 1092 . 2 2 66 66 VAL CB C 13 34.423 0.061 . 1 . . . B 96 VAL CB . 30061 1 1093 . 2 2 66 66 VAL CG1 C 13 21.391 0.037 . 2 . . . B 96 VAL CG1 . 30061 1 1094 . 2 2 66 66 VAL CG2 C 13 20.382 0.203 . 2 . . . B 96 VAL CG2 . 30061 1 1095 . 2 2 66 66 VAL N N 15 123.111 0.070 . 1 . . . B 96 VAL N . 30061 1 1096 . 2 2 67 67 THR HA H 1 4.714 0.014 . 1 . . . B 97 THR HA . 30061 1 1097 . 2 2 67 67 THR HB H 1 4.006 0.017 . 1 . . . B 97 THR HB . 30061 1 1098 . 2 2 67 67 THR HG21 H 1 1.345 0.003 . 1 . . . B 97 THR HG21 . 30061 1 1099 . 2 2 67 67 THR HG22 H 1 1.345 0.003 . 1 . . . B 97 THR HG22 . 30061 1 1100 . 2 2 67 67 THR HG23 H 1 1.345 0.003 . 1 . . . B 97 THR HG23 . 30061 1 1101 . 2 2 67 67 THR C C 13 173.446 0.000 . 1 . . . B 97 THR C . 30061 1 1102 . 2 2 67 67 THR CA C 13 62.042 0.032 . 1 . . . B 97 THR CA . 30061 1 1103 . 2 2 67 67 THR CB C 13 70.851 0.000 . 1 . . . B 97 THR CB . 30061 1 1104 . 2 2 67 67 THR CG2 C 13 22.548 0.042 . 1 . . . B 97 THR CG2 . 30061 1 1105 . 2 2 68 68 ARG H H 1 8.909 0.009 . 1 . . . B 98 ARG H . 30061 1 1106 . 2 2 68 68 ARG HA H 1 5.220 0.012 . 1 . . . B 98 ARG HA . 30061 1 1107 . 2 2 68 68 ARG HB2 H 1 2.128 0.021 . 2 . . . B 98 ARG HB2 . 30061 1 1108 . 2 2 68 68 ARG HB3 H 1 1.825 0.013 . 2 . . . B 98 ARG HB3 . 30061 1 1109 . 2 2 68 68 ARG HG2 H 1 1.582 0.007 . 2 . . . B 98 ARG HG2 . 30061 1 1110 . 2 2 68 68 ARG HG3 H 1 1.731 0.017 . 2 . . . B 98 ARG HG3 . 30061 1 1111 . 2 2 68 68 ARG HD2 H 1 3.272 0.005 . 1 . . . B 98 ARG HD2 . 30061 1 1112 . 2 2 68 68 ARG HD3 H 1 3.272 0.005 . 1 . . . B 98 ARG HD3 . 30061 1 1113 . 2 2 68 68 ARG C C 13 175.420 0.000 . 1 . . . B 98 ARG C . 30061 1 1114 . 2 2 68 68 ARG CA C 13 55.713 0.118 . 1 . . . B 98 ARG CA . 30061 1 1115 . 2 2 68 68 ARG CB C 13 32.238 0.099 . 1 . . . B 98 ARG CB . 30061 1 1116 . 2 2 68 68 ARG CG C 13 28.522 0.079 . 1 . . . B 98 ARG CG . 30061 1 1117 . 2 2 68 68 ARG CD C 13 43.341 0.047 . 1 . . . B 98 ARG CD . 30061 1 1118 . 2 2 68 68 ARG N N 15 127.479 0.018 . 1 . . . B 98 ARG N . 30061 1 1119 . 2 2 69 69 PHE H H 1 8.480 0.006 . 1 . . . B 99 PHE H . 30061 1 1120 . 2 2 69 69 PHE HA H 1 4.998 0.006 . 1 . . . B 99 PHE HA . 30061 1 1121 . 2 2 69 69 PHE HB2 H 1 3.259 0.009 . 2 . . . B 99 PHE HB2 . 30061 1 1122 . 2 2 69 69 PHE HB3 H 1 3.142 0.007 . 2 . . . B 99 PHE HB3 . 30061 1 1123 . 2 2 69 69 PHE HD1 H 1 6.997 0.006 . 3 . . . B 99 PHE HD1 . 30061 1 1124 . 2 2 69 69 PHE HD2 H 1 6.997 0.006 . 3 . . . B 99 PHE HD2 . 30061 1 1125 . 2 2 69 69 PHE HE1 H 1 6.831 0.012 . 3 . . . B 99 PHE HE1 . 30061 1 1126 . 2 2 69 69 PHE HE2 H 1 6.831 0.012 . 3 . . . B 99 PHE HE2 . 30061 1 1127 . 2 2 69 69 PHE HZ H 1 6.853 0.033 . 1 . . . B 99 PHE HZ . 30061 1 1128 . 2 2 69 69 PHE C C 13 171.601 0.000 . 1 . . . B 99 PHE C . 30061 1 1129 . 2 2 69 69 PHE CA C 13 56.631 0.039 . 1 . . . B 99 PHE CA . 30061 1 1130 . 2 2 69 69 PHE CB C 13 40.186 0.037 . 1 . . . B 99 PHE CB . 30061 1 1131 . 2 2 69 69 PHE CD1 C 13 133.073 0.081 . 3 . . . B 99 PHE CD1 . 30061 1 1132 . 2 2 69 69 PHE CD2 C 13 133.073 0.081 . 3 . . . B 99 PHE CD2 . 30061 1 1133 . 2 2 69 69 PHE CE1 C 13 130.365 0.112 . 3 . . . B 99 PHE CE1 . 30061 1 1134 . 2 2 69 69 PHE CE2 C 13 130.365 0.112 . 3 . . . B 99 PHE CE2 . 30061 1 1135 . 2 2 69 69 PHE N N 15 119.756 0.014 . 1 . . . B 99 PHE N . 30061 1 1136 . 2 2 70 70 ASP H H 1 8.606 0.005 . 1 . . . B 100 ASP H . 30061 1 1137 . 2 2 70 70 ASP HA H 1 5.783 0.008 . 1 . . . B 100 ASP HA . 30061 1 1138 . 2 2 70 70 ASP HB2 H 1 2.618 0.007 . 1 . . . B 100 ASP HB2 . 30061 1 1139 . 2 2 70 70 ASP HB3 H 1 2.619 0.007 . 1 . . . B 100 ASP HB3 . 30061 1 1140 . 2 2 70 70 ASP C C 13 176.368 0.000 . 1 . . . B 100 ASP C . 30061 1 1141 . 2 2 70 70 ASP CA C 13 52.931 0.081 . 1 . . . B 100 ASP CA . 30061 1 1142 . 2 2 70 70 ASP CB C 13 43.540 0.039 . 1 . . . B 100 ASP CB . 30061 1 1143 . 2 2 70 70 ASP N N 15 120.153 0.014 . 1 . . . B 100 ASP N . 30061 1 1144 . 2 2 71 71 PHE H H 1 8.872 0.014 . 1 . . . B 101 PHE H . 30061 1 1145 . 2 2 71 71 PHE HA H 1 5.183 0.010 . 1 . . . B 101 PHE HA . 30061 1 1146 . 2 2 71 71 PHE HB2 H 1 3.417 0.008 . 2 . . . B 101 PHE HB2 . 30061 1 1147 . 2 2 71 71 PHE HB3 H 1 3.044 0.009 . 2 . . . B 101 PHE HB3 . 30061 1 1148 . 2 2 71 71 PHE HD1 H 1 6.720 0.008 . 3 . . . B 101 PHE HD1 . 30061 1 1149 . 2 2 71 71 PHE HD2 H 1 6.720 0.008 . 3 . . . B 101 PHE HD2 . 30061 1 1150 . 2 2 71 71 PHE HE1 H 1 6.654 0.004 . 3 . . . B 101 PHE HE1 . 30061 1 1151 . 2 2 71 71 PHE HE2 H 1 6.654 0.004 . 3 . . . B 101 PHE HE2 . 30061 1 1152 . 2 2 71 71 PHE HZ H 1 6.565 0.007 . 1 . . . B 101 PHE HZ . 30061 1 1153 . 2 2 71 71 PHE C C 13 172.330 0.000 . 1 . . . B 101 PHE C . 30061 1 1154 . 2 2 71 71 PHE CA C 13 57.356 0.066 . 1 . . . B 101 PHE CA . 30061 1 1155 . 2 2 71 71 PHE CB C 13 41.773 0.099 . 1 . . . B 101 PHE CB . 30061 1 1156 . 2 2 71 71 PHE CD1 C 13 133.053 0.128 . 3 . . . B 101 PHE CD1 . 30061 1 1157 . 2 2 71 71 PHE CD2 C 13 133.053 0.128 . 3 . . . B 101 PHE CD2 . 30061 1 1158 . 2 2 71 71 PHE CE1 C 13 130.653 0.061 . 3 . . . B 101 PHE CE1 . 30061 1 1159 . 2 2 71 71 PHE CE2 C 13 130.653 0.061 . 3 . . . B 101 PHE CE2 . 30061 1 1160 . 2 2 71 71 PHE N N 15 114.145 0.033 . 1 . . . B 101 PHE N . 30061 1 stop_ save_