data_11081 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11081 _Entry.Title ; Solution structure of the human DDEF1 SH3 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-14 _Entry.Accession_date 2009-12-14 _Entry.Last_release_date 2011-05-19 _Entry.Original_release_date 2011-05-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _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.Entry_ID 1 Shuji Kaieda . . . 11081 2 Chiyuki Matsui . . . 11081 3 Yuko Mimori-Kiyosue . . . 11081 4 Takahisa Ikegami . . . 11081 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID GAP . 11081 Protein . 11081 'SH3 domain' . 11081 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11081 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 279 11081 '15N chemical shifts' 60 11081 '1H chemical shifts' 423 11081 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 . . 2011-05-19 2009-12-14 original author . 11081 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11082 ; Chemical shift assignments of the complex between the DDEF1 SH3 domain and the APC SAMP1 motif ; 11081 PDB 2RQT 'BMRB Entry Tracking System' 11081 PDB 2RQU ; Solution structure of the complex between the DDEF1 SH3 domain and the APC SAMP1 motif ; 11081 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11081 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20509626 _Citation.Full_citation . _Citation.Title 'Structural basis of the recognition of the SAMP motif of adenomatous polyposis coli by the Src-homology 3 domain.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 49 _Citation.Journal_issue 25 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5143 _Citation.Page_last 5153 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shuji Kaieda . . . 11081 1 2 Chiyuki Matsui . . . 11081 1 3 Yuko Mimori-Kiyosue . . . 11081 1 4 Takahisa Ikegami . . . 11081 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11081 _Assembly.ID 1 _Assembly.Name 'DDEF1 SH3' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DDEF1 SH3' 1 $DDEF1_SH3 A . yes native no no . . . 11081 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DDEF1_SH3 _Entity.Sf_category entity _Entity.Sf_framecode DDEF1_SH3 _Entity.Entry_ID 11081 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DDEF1 SH3' _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 ; VRRVKTIYDCQADNDDELTF IEGEVIIVTGEEDQEWWIGH IEGQPERKGVFPVSFVHILS D ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7066.874 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11082 . "DDEF1 SH3" . . . . . 100.00 61 100.00 100.00 4.24e-35 . . . . 11081 1 2 no BMRB 11153 . "SH3 domain" . . . . . 100.00 76 100.00 100.00 1.25e-35 . . . . 11081 1 3 no PDB 2ED1 . "Solution Structure Of The Sh3 Domain Of 130 Kda Phosphatidylinositol 4,5-Biphosphate-Dependent Arf1 Gtpase- Activating Protein" . . . . . 100.00 76 100.00 100.00 1.25e-35 . . . . 11081 1 4 no PDB 2RQT . "Solution Structure Of The Human Ddef1 Sh3 Domain" . . . . . 100.00 61 100.00 100.00 4.24e-35 . . . . 11081 1 5 no PDB 2RQU . "Solution Structure Of The Complex Between The Ddef1 Sh3 Domain And The Apc Samp1 Motif" . . . . . 100.00 61 100.00 100.00 4.24e-35 . . . . 11081 1 6 no DBJ BAA86563 . "KIAA1249 protein [Homo sapiens]" . . . . . 100.00 949 100.00 100.00 1.76e-35 . . . . 11081 1 7 no DBJ BAC65759 . "mKIAA1249 protein [Mus musculus]" . . . . . 100.00 1079 100.00 100.00 2.47e-35 . . . . 11081 1 8 no DBJ BAE27250 . "unnamed protein product [Mus musculus]" . . . . . 100.00 1087 100.00 100.00 2.92e-35 . . . . 11081 1 9 no DBJ BAE34783 . "unnamed protein product [Mus musculus]" . . . . . 100.00 133 100.00 100.00 3.77e-36 . . . . 11081 1 10 no EMBL CAD97831 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 956 100.00 100.00 2.15e-35 . . . . 11081 1 11 no GB AAB82338 . "SrcSH3 binding protein [Mus musculus]" . . . . . 100.00 494 100.00 100.00 1.01e-36 . . . . 11081 1 12 no GB AAC98349 . "ADP-ribosylation factor-directed GTPase activating protein isoform a [Mus musculus]" . . . . . 100.00 1147 100.00 100.00 1.82e-35 . . . . 11081 1 13 no GB AAC98350 . "ADP-ribosylation factor-directed GTPase activating protein isoform b [Mus musculus]" . . . . . 100.00 1090 100.00 100.00 2.74e-35 . . . . 11081 1 14 no GB AAH02201 . "Asap1 protein, partial [Mus musculus]" . . . . . 100.00 430 100.00 100.00 9.67e-37 . . . . 11081 1 15 no GB AAH48818 . "Asap1 protein, partial [Mus musculus]" . . . . . 100.00 1167 100.00 100.00 1.37e-35 . . . . 11081 1 16 no REF NP_001037710 . "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 [Rattus norvegicus]" . . . . . 100.00 1144 100.00 100.00 1.81e-35 . . . . 11081 1 17 no REF NP_001234925 . "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2 [Homo sapiens]" . . . . . 100.00 1122 100.00 100.00 2.53e-35 . . . . 11081 1 18 no REF NP_001263390 . "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform b [Mus musculus]" . . . . . 100.00 1087 100.00 100.00 2.73e-35 . . . . 11081 1 19 no REF NP_001263391 . "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform c [Mus musculus]" . . . . . 100.00 1124 100.00 100.00 2.30e-35 . . . . 11081 1 20 no REF NP_001263392 . "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform d [Mus musculus]" . . . . . 100.00 1112 100.00 100.00 2.58e-35 . . . . 11081 1 21 no SP Q1AAU6 . "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" . . . . . 100.00 1144 100.00 100.00 1.81e-35 . . . . 11081 1 22 no SP Q9QWY8 . "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" . . . . . 100.00 1147 100.00 100.00 1.82e-35 . . . . 11081 1 23 no SP Q9ULH1 . "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" . . . . . 100.00 1129 100.00 100.00 2.32e-35 . . . . 11081 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 1069 VAL . 11081 1 2 1070 ARG . 11081 1 3 1071 ARG . 11081 1 4 1072 VAL . 11081 1 5 1073 LYS . 11081 1 6 1074 THR . 11081 1 7 1075 ILE . 11081 1 8 1076 TYR . 11081 1 9 1077 ASP . 11081 1 10 1078 CYS . 11081 1 11 1079 GLN . 11081 1 12 1080 ALA . 11081 1 13 1081 ASP . 11081 1 14 1082 ASN . 11081 1 15 1083 ASP . 11081 1 16 1084 ASP . 11081 1 17 1085 GLU . 11081 1 18 1086 LEU . 11081 1 19 1087 THR . 11081 1 20 1088 PHE . 11081 1 21 1089 ILE . 11081 1 22 1090 GLU . 11081 1 23 1091 GLY . 11081 1 24 1092 GLU . 11081 1 25 1093 VAL . 11081 1 26 1094 ILE . 11081 1 27 1095 ILE . 11081 1 28 1096 VAL . 11081 1 29 1097 THR . 11081 1 30 1098 GLY . 11081 1 31 1099 GLU . 11081 1 32 1100 GLU . 11081 1 33 1101 ASP . 11081 1 34 1102 GLN . 11081 1 35 1103 GLU . 11081 1 36 1104 TRP . 11081 1 37 1105 TRP . 11081 1 38 1106 ILE . 11081 1 39 1107 GLY . 11081 1 40 1108 HIS . 11081 1 41 1109 ILE . 11081 1 42 1110 GLU . 11081 1 43 1111 GLY . 11081 1 44 1112 GLN . 11081 1 45 1113 PRO . 11081 1 46 1114 GLU . 11081 1 47 1115 ARG . 11081 1 48 1116 LYS . 11081 1 49 1117 GLY . 11081 1 50 1118 VAL . 11081 1 51 1119 PHE . 11081 1 52 1120 PRO . 11081 1 53 1121 VAL . 11081 1 54 1122 SER . 11081 1 55 1123 PHE . 11081 1 56 1124 VAL . 11081 1 57 1125 HIS . 11081 1 58 1126 ILE . 11081 1 59 1127 LEU . 11081 1 60 1128 SER . 11081 1 61 1129 ASP . 11081 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 . VAL 1 1 11081 1 . ARG 2 2 11081 1 . ARG 3 3 11081 1 . VAL 4 4 11081 1 . LYS 5 5 11081 1 . THR 6 6 11081 1 . ILE 7 7 11081 1 . TYR 8 8 11081 1 . ASP 9 9 11081 1 . CYS 10 10 11081 1 . GLN 11 11 11081 1 . ALA 12 12 11081 1 . ASP 13 13 11081 1 . ASN 14 14 11081 1 . ASP 15 15 11081 1 . ASP 16 16 11081 1 . GLU 17 17 11081 1 . LEU 18 18 11081 1 . THR 19 19 11081 1 . PHE 20 20 11081 1 . ILE 21 21 11081 1 . GLU 22 22 11081 1 . GLY 23 23 11081 1 . GLU 24 24 11081 1 . VAL 25 25 11081 1 . ILE 26 26 11081 1 . ILE 27 27 11081 1 . VAL 28 28 11081 1 . THR 29 29 11081 1 . GLY 30 30 11081 1 . GLU 31 31 11081 1 . GLU 32 32 11081 1 . ASP 33 33 11081 1 . GLN 34 34 11081 1 . GLU 35 35 11081 1 . TRP 36 36 11081 1 . TRP 37 37 11081 1 . ILE 38 38 11081 1 . GLY 39 39 11081 1 . HIS 40 40 11081 1 . ILE 41 41 11081 1 . GLU 42 42 11081 1 . GLY 43 43 11081 1 . GLN 44 44 11081 1 . PRO 45 45 11081 1 . GLU 46 46 11081 1 . ARG 47 47 11081 1 . LYS 48 48 11081 1 . GLY 49 49 11081 1 . VAL 50 50 11081 1 . PHE 51 51 11081 1 . PRO 52 52 11081 1 . VAL 53 53 11081 1 . SER 54 54 11081 1 . PHE 55 55 11081 1 . VAL 56 56 11081 1 . HIS 57 57 11081 1 . ILE 58 58 11081 1 . LEU 59 59 11081 1 . SER 60 60 11081 1 . ASP 61 61 11081 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 11081 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DDEF1_SH3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 11081 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 11081 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DDEF1_SH3 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . . . . . . . pET32a . . . . . . 11081 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11081 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'DDEF1 SH3' [U-15N] . . 1 $DDEF1_SH3 . protein 0.7 . . mM . . . . 11081 1 2 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 11081 1 3 'sodium chloride' 'natural abundance' . . . . . salt 50 . . mM . . . . 11081 1 4 'sodium azide' 'natural abundance' . . . . . salt 0.02 . . % . . . . 11081 1 5 H2O . . . . . . solvent 90 . . % . . . . 11081 1 6 D2O . . . . . . solvent 10 . . % . . . . 11081 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11081 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'DDEF1 SH3' '[U-13C; U-15N]' . . 1 $DDEF1_SH3 . protein 0.7 . . mM . . . . 11081 2 2 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 11081 2 3 'sodium chloride' 'natural abundance' . . . . . salt 50 . . mM . . . . 11081 2 4 'sodium azide' 'natural abundance' . . . . . salt 0.02 . . % . . . . 11081 2 5 H2O . . . . . . solvent 90 . . % . . . . 11081 2 6 D2O . . . . . . solvent 10 . . % . . . . 11081 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 11081 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DDEF1 SH3' '[U-13C; U-15N]' . . 1 $DDEF1_SH3 . protein 0.7 . . mM . . . . 11081 3 2 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 11081 3 3 'sodium chloride' 'natural abundance' . . . . . salt 50 . . mM . . . . 11081 3 4 'sodium azide' 'natural abundance' . . . . . salt 0.02 . . % . . . . 11081 3 5 D2O . . . . . . solvent 100 . . % . . . . 11081 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 11081 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'DDEF1 SH3' '[U-15% 13C; U-15N]' . . 1 $DDEF1_SH3 . protein 0.7 . . mM . . . . 11081 4 2 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 11081 4 3 'sodium chloride' 'natural abundance' . . . . . salt 50 . . mM . . . . 11081 4 4 'sodium azide' 'natural abundance' . . . . . salt 0.02 . . % . . . . 11081 4 5 H2O . . . . . . solvent 90 . . % . . . . 11081 4 6 D2O . . . . . . solvent 10 . . % . . . . 11081 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 11081 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.2 . pH 11081 1 pressure 1 . atm 11081 1 temperature 298 . K 11081 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11081 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11081 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11081 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11081 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11081 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11081 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11081 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard and Kneller' . . 11081 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11081 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11081 _Software.ID 4 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 11081 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11081 4 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 11081 _Software.ID 5 _Software.Name ARIA _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rieping, Habeck, Bardiaux, Bernard, Malliavin, and Nilges' . . 11081 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11081 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11081 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11081 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 11081 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11081 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 11081 1 2 spectrometer_2 Bruker DRX . 600 . . . 11081 1 3 spectrometer_3 Bruker DRX . 800 . . . 11081 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 11081 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11081 1 2 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11081 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11081 1 4 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11081 1 5 '3D HN(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11081 1 6 '3D H(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 11081 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 11081 1 8 '3D 15N-edited NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 11081 1 9 '3D 13C-edited NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 11081 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11081 1 11 '2D 1H-13C CT-HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11081 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11081 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . . . . . 11081 1 H 1 water protons . . . . ppm 4.773 internal direct 1.0 . . . . . . . . . 11081 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 11081 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11081 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 11081 1 2 '3D HNCACB' 2 $sample_2 isotropic 11081 1 3 '3D CBCA(CO)NH' 2 $sample_2 isotropic 11081 1 4 '3D HNCO' 2 $sample_2 isotropic 11081 1 5 '3D HN(CA)CO' 2 $sample_2 isotropic 11081 1 6 '3D H(CCO)NH' 2 $sample_2 isotropic 11081 1 7 '3D HCCH-TOCSY' 3 $sample_3 isotropic 11081 1 8 '3D 15N-edited NOESY' 1 $sample_1 isotropic 11081 1 9 '3D 13C-edited NOESY' 3 $sample_3 isotropic 11081 1 10 '2D 1H-13C HSQC' 4 $sample_4 isotropic 11081 1 11 '2D 1H-13C CT-HSQC' 4 $sample_4 isotropic 11081 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 VAL HA H 1 4.036 0.005 . 1 . . . . 1069 VAL HA . 11081 1 2 . 1 1 1 1 VAL HB H 1 1.948 0.005 . 1 . . . . 1069 VAL HB . 11081 1 3 . 1 1 1 1 VAL HG11 H 1 0.892 0.005 . 1 . . . . 1069 VAL HG11 . 11081 1 4 . 1 1 1 1 VAL HG12 H 1 0.892 0.005 . 1 . . . . 1069 VAL HG12 . 11081 1 5 . 1 1 1 1 VAL HG13 H 1 0.892 0.005 . 1 . . . . 1069 VAL HG13 . 11081 1 6 . 1 1 1 1 VAL HG21 H 1 0.920 0.008 . 1 . . . . 1069 VAL HG21 . 11081 1 7 . 1 1 1 1 VAL HG22 H 1 0.920 0.008 . 1 . . . . 1069 VAL HG22 . 11081 1 8 . 1 1 1 1 VAL HG23 H 1 0.920 0.008 . 1 . . . . 1069 VAL HG23 . 11081 1 9 . 1 1 1 1 VAL C C 13 175.212 0.008 . 1 . . . . 1069 VAL CO . 11081 1 10 . 1 1 1 1 VAL CA C 13 62.260 0.082 . 1 . . . . 1069 VAL CA . 11081 1 11 . 1 1 1 1 VAL CB C 13 33.067 0.050 . 1 . . . . 1069 VAL CB . 11081 1 12 . 1 1 1 1 VAL CG1 C 13 21.534 0.036 . 1 . . . . 1069 VAL CG1 . 11081 1 13 . 1 1 1 1 VAL CG2 C 13 20.865 0.031 . 1 . . . . 1069 VAL CG2 . 11081 1 14 . 1 1 1 1 VAL N N 15 122.730 0.054 . 1 . . . . 1069 VAL N . 11081 1 15 . 1 1 2 2 ARG H H 1 8.640 0.006 . 1 . . . . 1070 ARG H . 11081 1 16 . 1 1 2 2 ARG HA H 1 4.475 0.004 . 1 . . . . 1070 ARG HA . 11081 1 17 . 1 1 2 2 ARG HB2 H 1 1.756 0.010 . 2 . . . . 1070 ARG HB2 . 11081 1 18 . 1 1 2 2 ARG HB3 H 1 1.809 0.009 . 2 . . . . 1070 ARG HB3 . 11081 1 19 . 1 1 2 2 ARG HD2 H 1 3.017 0.009 . 2 . . . . 1070 ARG HD2 . 11081 1 20 . 1 1 2 2 ARG HD3 H 1 2.994 0.003 . 2 . . . . 1070 ARG HD3 . 11081 1 21 . 1 1 2 2 ARG HG2 H 1 1.638 0.006 . 2 . . . . 1070 ARG HG2 . 11081 1 22 . 1 1 2 2 ARG HG3 H 1 1.502 0.004 . 2 . . . . 1070 ARG HG3 . 11081 1 23 . 1 1 2 2 ARG C C 13 174.220 0.007 . 1 . . . . 1070 ARG CO . 11081 1 24 . 1 1 2 2 ARG CA C 13 55.728 0.062 . 1 . . . . 1070 ARG CA . 11081 1 25 . 1 1 2 2 ARG CB C 13 32.096 0.073 . 1 . . . . 1070 ARG CB . 11081 1 26 . 1 1 2 2 ARG CD C 13 43.688 0.064 . 1 . . . . 1070 ARG CD . 11081 1 27 . 1 1 2 2 ARG CG C 13 26.508 0.076 . 1 . . . . 1070 ARG CG . 11081 1 28 . 1 1 2 2 ARG N N 15 127.214 0.037 . 1 . . . . 1070 ARG N . 11081 1 29 . 1 1 3 3 ARG H H 1 8.665 0.012 . 1 . . . . 1071 ARG H . 11081 1 30 . 1 1 3 3 ARG HA H 1 5.455 0.010 . 1 . . . . 1071 ARG HA . 11081 1 31 . 1 1 3 3 ARG HB2 H 1 1.703 0.013 . 2 . . . . 1071 ARG HB2 . 11081 1 32 . 1 1 3 3 ARG HB3 H 1 1.550 0.007 . 2 . . . . 1071 ARG HB3 . 11081 1 33 . 1 1 3 3 ARG HD2 H 1 3.153 0.007 . 2 . . . . 1071 ARG HD2 . 11081 1 34 . 1 1 3 3 ARG HD3 H 1 3.071 0.007 . 2 . . . . 1071 ARG HD3 . 11081 1 35 . 1 1 3 3 ARG HG2 H 1 1.562 0.006 . 2 . . . . 1071 ARG HG2 . 11081 1 36 . 1 1 3 3 ARG HG3 H 1 1.379 0.009 . 2 . . . . 1071 ARG HG3 . 11081 1 37 . 1 1 3 3 ARG C C 13 175.649 0.000 . 1 . . . . 1071 ARG CO . 11081 1 38 . 1 1 3 3 ARG CA C 13 54.588 0.053 . 1 . . . . 1071 ARG CA . 11081 1 39 . 1 1 3 3 ARG CB C 13 34.260 0.053 . 1 . . . . 1071 ARG CB . 11081 1 40 . 1 1 3 3 ARG CD C 13 43.415 0.060 . 1 . . . . 1071 ARG CD . 11081 1 41 . 1 1 3 3 ARG CG C 13 28.407 0.068 . 1 . . . . 1071 ARG CG . 11081 1 42 . 1 1 3 3 ARG N N 15 122.858 0.061 . 1 . . . . 1071 ARG N . 11081 1 43 . 1 1 4 4 VAL H H 1 8.930 0.005 . 1 . . . . 1072 VAL H . 11081 1 44 . 1 1 4 4 VAL HA H 1 5.091 0.041 . 1 . . . . 1072 VAL HA . 11081 1 45 . 1 1 4 4 VAL HB H 1 1.932 0.011 . 1 . . . . 1072 VAL HB . 11081 1 46 . 1 1 4 4 VAL HG11 H 1 1.052 0.009 . 1 . . . . 1072 VAL HG11 . 11081 1 47 . 1 1 4 4 VAL HG12 H 1 1.052 0.009 . 1 . . . . 1072 VAL HG12 . 11081 1 48 . 1 1 4 4 VAL HG13 H 1 1.052 0.009 . 1 . . . . 1072 VAL HG13 . 11081 1 49 . 1 1 4 4 VAL HG21 H 1 0.594 0.006 . 1 . . . . 1072 VAL HG21 . 11081 1 50 . 1 1 4 4 VAL HG22 H 1 0.594 0.006 . 1 . . . . 1072 VAL HG22 . 11081 1 51 . 1 1 4 4 VAL HG23 H 1 0.594 0.006 . 1 . . . . 1072 VAL HG23 . 11081 1 52 . 1 1 4 4 VAL C C 13 172.432 0.004 . 1 . . . . 1072 VAL CO . 11081 1 53 . 1 1 4 4 VAL CA C 13 58.010 0.066 . 1 . . . . 1072 VAL CA . 11081 1 54 . 1 1 4 4 VAL CB C 13 35.157 0.104 . 1 . . . . 1072 VAL CB . 11081 1 55 . 1 1 4 4 VAL CG1 C 13 22.786 0.014 . 1 . . . . 1072 VAL CG1 . 11081 1 56 . 1 1 4 4 VAL CG2 C 13 20.561 0.046 . 1 . . . . 1072 VAL CG2 . 11081 1 57 . 1 1 4 4 VAL N N 15 113.317 0.025 . 1 . . . . 1072 VAL N . 11081 1 58 . 1 1 5 5 LYS H H 1 9.053 0.002 . 1 . . . . 1073 LYS H . 11081 1 59 . 1 1 5 5 LYS HA H 1 5.391 0.006 . 1 . . . . 1073 LYS HA . 11081 1 60 . 1 1 5 5 LYS HB2 H 1 1.614 0.013 . 2 . . . . 1073 LYS HB2 . 11081 1 61 . 1 1 5 5 LYS HB3 H 1 1.457 0.006 . 2 . . . . 1073 LYS HB3 . 11081 1 62 . 1 1 5 5 LYS HD2 H 1 1.588 0.081 . 2 . . . . 1073 LYS HD2 . 11081 1 63 . 1 1 5 5 LYS HD3 H 1 1.601 0.009 . 2 . . . . 1073 LYS HD3 . 11081 1 64 . 1 1 5 5 LYS HE2 H 1 2.847 0.004 . 2 . . . . 1073 LYS HE2 . 11081 1 65 . 1 1 5 5 LYS HG2 H 1 1.350 0.011 . 2 . . . . 1073 LYS HG2 . 11081 1 66 . 1 1 5 5 LYS HG3 H 1 1.157 0.009 . 2 . . . . 1073 LYS HG3 . 11081 1 67 . 1 1 5 5 LYS C C 13 176.428 0.004 . 1 . . . . 1073 LYS CO . 11081 1 68 . 1 1 5 5 LYS CA C 13 53.286 0.068 . 1 . . . . 1073 LYS CA . 11081 1 69 . 1 1 5 5 LYS CB C 13 36.630 0.070 . 1 . . . . 1073 LYS CB . 11081 1 70 . 1 1 5 5 LYS CD C 13 29.469 0.017 . 1 . . . . 1073 LYS CD . 11081 1 71 . 1 1 5 5 LYS CE C 13 41.620 0.053 . 1 . . . . 1073 LYS CE . 11081 1 72 . 1 1 5 5 LYS CG C 13 24.803 0.054 . 1 . . . . 1073 LYS CG . 11081 1 73 . 1 1 5 5 LYS N N 15 122.061 0.025 . 1 . . . . 1073 LYS N . 11081 1 74 . 1 1 6 6 THR H H 1 9.288 0.020 . 1 . . . . 1074 THR H . 11081 1 75 . 1 1 6 6 THR HA H 1 4.413 0.010 . 1 . . . . 1074 THR HA . 11081 1 76 . 1 1 6 6 THR HB H 1 4.469 0.009 . 1 . . . . 1074 THR HB . 11081 1 77 . 1 1 6 6 THR HG1 H 1 5.599 0.002 . 1 . . . . 1074 THR HG1 . 11081 1 78 . 1 1 6 6 THR HG21 H 1 0.095 0.010 . 1 . . . . 1074 THR HG21 . 11081 1 79 . 1 1 6 6 THR HG22 H 1 0.095 0.010 . 1 . . . . 1074 THR HG22 . 11081 1 80 . 1 1 6 6 THR HG23 H 1 0.095 0.010 . 1 . . . . 1074 THR HG23 . 11081 1 81 . 1 1 6 6 THR C C 13 177.147 0.002 . 1 . . . . 1074 THR CO . 11081 1 82 . 1 1 6 6 THR CA C 13 61.507 0.123 . 1 . . . . 1074 THR CA . 11081 1 83 . 1 1 6 6 THR CB C 13 69.507 0.063 . 1 . . . . 1074 THR CB . 11081 1 84 . 1 1 6 6 THR CG2 C 13 22.953 0.001 . 1 . . . . 1074 THR CG2 . 11081 1 85 . 1 1 6 6 THR N N 15 118.365 0.152 . 1 . . . . 1074 THR N . 11081 1 86 . 1 1 7 7 ILE H H 1 8.836 0.010 . 1 . . . . 1075 ILE H . 11081 1 87 . 1 1 7 7 ILE HA H 1 4.308 0.007 . 1 . . . . 1075 ILE HA . 11081 1 88 . 1 1 7 7 ILE HB H 1 1.451 0.004 . 1 . . . . 1075 ILE HB . 11081 1 89 . 1 1 7 7 ILE HD11 H 1 0.400 0.006 . 1 . . . . 1075 ILE HD11 . 11081 1 90 . 1 1 7 7 ILE HD12 H 1 0.400 0.006 . 1 . . . . 1075 ILE HD12 . 11081 1 91 . 1 1 7 7 ILE HD13 H 1 0.400 0.006 . 1 . . . . 1075 ILE HD13 . 11081 1 92 . 1 1 7 7 ILE HG12 H 1 0.411 0.006 . 2 . . . . 1075 ILE HG12 . 11081 1 93 . 1 1 7 7 ILE HG13 H 1 0.291 0.031 . 2 . . . . 1075 ILE HG13 . 11081 1 94 . 1 1 7 7 ILE HG21 H 1 0.347 0.009 . 1 . . . . 1075 ILE HG21 . 11081 1 95 . 1 1 7 7 ILE HG22 H 1 0.347 0.009 . 1 . . . . 1075 ILE HG22 . 11081 1 96 . 1 1 7 7 ILE HG23 H 1 0.347 0.009 . 1 . . . . 1075 ILE HG23 . 11081 1 97 . 1 1 7 7 ILE C C 13 173.611 0.002 . 1 . . . . 1075 ILE CO . 11081 1 98 . 1 1 7 7 ILE CA C 13 61.125 0.200 . 1 . . . . 1075 ILE CA . 11081 1 99 . 1 1 7 7 ILE CB C 13 38.979 0.050 . 1 . . . . 1075 ILE CB . 11081 1 100 . 1 1 7 7 ILE CD1 C 13 13.760 0.026 . 1 . . . . 1075 ILE CD1 . 11081 1 101 . 1 1 7 7 ILE CG1 C 13 26.139 0.074 . 1 . . . . 1075 ILE CG1 . 11081 1 102 . 1 1 7 7 ILE CG2 C 13 17.407 0.077 . 1 . . . . 1075 ILE CG2 . 11081 1 103 . 1 1 7 7 ILE N N 15 118.138 0.043 . 1 . . . . 1075 ILE N . 11081 1 104 . 1 1 8 8 TYR H H 1 7.258 0.012 . 1 . . . . 1076 TYR H . 11081 1 105 . 1 1 8 8 TYR HA H 1 4.905 0.004 . 1 . . . . 1076 TYR HA . 11081 1 106 . 1 1 8 8 TYR HB2 H 1 3.121 0.005 . 2 . . . . 1076 TYR HB2 . 11081 1 107 . 1 1 8 8 TYR HB3 H 1 2.170 0.007 . 2 . . . . 1076 TYR HB3 . 11081 1 108 . 1 1 8 8 TYR HD1 H 1 6.590 0.008 . 3 . . . . 1076 TYR HD1 . 11081 1 109 . 1 1 8 8 TYR HD2 H 1 6.590 0.008 . 3 . . . . 1076 TYR HD2 . 11081 1 110 . 1 1 8 8 TYR HE1 H 1 6.615 0.004 . 3 . . . . 1076 TYR HE1 . 11081 1 111 . 1 1 8 8 TYR HE2 H 1 6.615 0.004 . 3 . . . . 1076 TYR HE2 . 11081 1 112 . 1 1 8 8 TYR C C 13 173.996 0.004 . 1 . . . . 1076 TYR CO . 11081 1 113 . 1 1 8 8 TYR CA C 13 54.741 0.086 . 1 . . . . 1076 TYR CA . 11081 1 114 . 1 1 8 8 TYR CB C 13 43.480 0.043 . 1 . . . . 1076 TYR CB . 11081 1 115 . 1 1 8 8 TYR CD1 C 13 133.340 0.045 . 3 . . . . 1076 TYR CD1 . 11081 1 116 . 1 1 8 8 TYR CD2 C 13 133.340 0.045 . 3 . . . . 1076 TYR CD2 . 11081 1 117 . 1 1 8 8 TYR CE1 C 13 117.481 0.074 . 3 . . . . 1076 TYR CE1 . 11081 1 118 . 1 1 8 8 TYR CE2 C 13 117.481 0.074 . 3 . . . . 1076 TYR CE2 . 11081 1 119 . 1 1 8 8 TYR N N 15 116.617 0.042 . 1 . . . . 1076 TYR N . 11081 1 120 . 1 1 9 9 ASP H H 1 8.250 0.002 . 1 . . . . 1077 ASP H . 11081 1 121 . 1 1 9 9 ASP HA H 1 4.657 0.009 . 1 . . . . 1077 ASP HA . 11081 1 122 . 1 1 9 9 ASP HB2 H 1 2.774 0.007 . 2 . . . . 1077 ASP HB2 . 11081 1 123 . 1 1 9 9 ASP HB3 H 1 2.592 0.006 . 2 . . . . 1077 ASP HB3 . 11081 1 124 . 1 1 9 9 ASP C C 13 175.727 0.005 . 1 . . . . 1077 ASP CO . 11081 1 125 . 1 1 9 9 ASP CA C 13 54.145 0.122 . 1 . . . . 1077 ASP CA . 11081 1 126 . 1 1 9 9 ASP CB C 13 41.607 0.039 . 1 . . . . 1077 ASP CB . 11081 1 127 . 1 1 9 9 ASP N N 15 117.525 0.041 . 1 . . . . 1077 ASP N . 11081 1 128 . 1 1 10 10 CYS H H 1 8.423 0.008 . 1 . . . . 1078 CYS H . 11081 1 129 . 1 1 10 10 CYS HA H 1 4.296 0.004 . 1 . . . . 1078 CYS HA . 11081 1 130 . 1 1 10 10 CYS HB2 H 1 1.990 0.004 . 2 . . . . 1078 CYS HB2 . 11081 1 131 . 1 1 10 10 CYS HB3 H 1 0.999 0.008 . 2 . . . . 1078 CYS HB3 . 11081 1 132 . 1 1 10 10 CYS C C 13 172.434 0.005 . 1 . . . . 1078 CYS CO . 11081 1 133 . 1 1 10 10 CYS CA C 13 58.569 0.069 . 1 . . . . 1078 CYS CA . 11081 1 134 . 1 1 10 10 CYS CB C 13 28.995 0.096 . 1 . . . . 1078 CYS CB . 11081 1 135 . 1 1 10 10 CYS N N 15 120.431 0.029 . 1 . . . . 1078 CYS N . 11081 1 136 . 1 1 11 11 GLN H H 1 8.635 0.006 . 1 . . . . 1079 GLN H . 11081 1 137 . 1 1 11 11 GLN HA H 1 4.527 0.008 . 1 . . . . 1079 GLN HA . 11081 1 138 . 1 1 11 11 GLN HB2 H 1 1.994 0.008 . 2 . . . . 1079 GLN HB2 . 11081 1 139 . 1 1 11 11 GLN HB3 H 1 1.939 0.009 . 2 . . . . 1079 GLN HB3 . 11081 1 140 . 1 1 11 11 GLN HG2 H 1 2.289 0.013 . 2 . . . . 1079 GLN HG2 . 11081 1 141 . 1 1 11 11 GLN HG3 H 1 2.266 0.010 . 2 . . . . 1079 GLN HG3 . 11081 1 142 . 1 1 11 11 GLN C C 13 174.691 0.000 . 1 . . . . 1079 GLN CO . 11081 1 143 . 1 1 11 11 GLN CA C 13 54.104 0.072 . 1 . . . . 1079 GLN CA . 11081 1 144 . 1 1 11 11 GLN CB C 13 29.054 0.074 . 1 . . . . 1079 GLN CB . 11081 1 145 . 1 1 11 11 GLN CG C 13 33.639 0.066 . 1 . . . . 1079 GLN CG . 11081 1 146 . 1 1 11 11 GLN N N 15 128.677 0.020 . 1 . . . . 1079 GLN N . 11081 1 147 . 1 1 12 12 ALA H H 1 8.043 0.018 . 1 . . . . 1080 ALA H . 11081 1 148 . 1 1 12 12 ALA HA H 1 4.248 0.002 . 1 . . . . 1080 ALA HA . 11081 1 149 . 1 1 12 12 ALA HB1 H 1 1.350 0.009 . 1 . . . . 1080 ALA HB1 . 11081 1 150 . 1 1 12 12 ALA HB2 H 1 1.350 0.009 . 1 . . . . 1080 ALA HB2 . 11081 1 151 . 1 1 12 12 ALA HB3 H 1 1.350 0.009 . 1 . . . . 1080 ALA HB3 . 11081 1 152 . 1 1 12 12 ALA C C 13 177.661 0.003 . 1 . . . . 1080 ALA CO . 11081 1 153 . 1 1 12 12 ALA CA C 13 52.663 0.103 . 1 . . . . 1080 ALA CA . 11081 1 154 . 1 1 12 12 ALA CB C 13 21.213 0.068 . 1 . . . . 1080 ALA CB . 11081 1 155 . 1 1 12 12 ALA N N 15 128.556 0.102 . 1 . . . . 1080 ALA N . 11081 1 156 . 1 1 13 13 ASP H H 1 8.744 0.014 . 1 . . . . 1081 ASP H . 11081 1 157 . 1 1 13 13 ASP HA H 1 4.716 0.008 . 1 . . . . 1081 ASP HA . 11081 1 158 . 1 1 13 13 ASP HB2 H 1 2.654 0.012 . 2 . . . . 1081 ASP HB2 . 11081 1 159 . 1 1 13 13 ASP HB3 H 1 2.643 0.000 . 2 . . . . 1081 ASP HB3 . 11081 1 160 . 1 1 13 13 ASP C C 13 175.491 0.007 . 1 . . . . 1081 ASP CO . 11081 1 161 . 1 1 13 13 ASP CA C 13 54.533 0.123 . 1 . . . . 1081 ASP CA . 11081 1 162 . 1 1 13 13 ASP CB C 13 42.426 0.050 . 1 . . . . 1081 ASP CB . 11081 1 163 . 1 1 13 13 ASP N N 15 120.628 0.104 . 1 . . . . 1081 ASP N . 11081 1 164 . 1 1 14 14 ASN H H 1 7.433 0.008 . 1 . . . . 1082 ASN H . 11081 1 165 . 1 1 14 14 ASN HA H 1 4.807 0.009 . 1 . . . . 1082 ASN HA . 11081 1 166 . 1 1 14 14 ASN HB2 H 1 2.732 0.009 . 2 . . . . 1082 ASN HB2 . 11081 1 167 . 1 1 14 14 ASN HB3 H 1 2.574 0.008 . 2 . . . . 1082 ASN HB3 . 11081 1 168 . 1 1 14 14 ASN HD21 H 1 7.705 0.003 . 2 . . . . 1082 ASN HD21 . 11081 1 169 . 1 1 14 14 ASN HD22 H 1 6.838 0.002 . 2 . . . . 1082 ASN HD22 . 11081 1 170 . 1 1 14 14 ASN C C 13 175.890 0.003 . 1 . . . . 1082 ASN CO . 11081 1 171 . 1 1 14 14 ASN CA C 13 52.199 0.043 . 1 . . . . 1082 ASN CA . 11081 1 172 . 1 1 14 14 ASN CB C 13 41.311 0.117 . 1 . . . . 1082 ASN CB . 11081 1 173 . 1 1 14 14 ASN N N 15 115.140 0.041 . 1 . . . . 1082 ASN N . 11081 1 174 . 1 1 14 14 ASN ND2 N 15 115.533 0.022 . 1 . . . . 1082 ASN ND2 . 11081 1 175 . 1 1 15 15 ASP H H 1 8.662 0.011 . 1 . . . . 1083 ASP H . 11081 1 176 . 1 1 15 15 ASP HA H 1 4.446 0.005 . 1 . . . . 1083 ASP HA . 11081 1 177 . 1 1 15 15 ASP HB2 H 1 2.753 0.005 . 2 . . . . 1083 ASP HB2 . 11081 1 178 . 1 1 15 15 ASP HB3 H 1 2.638 0.013 . 2 . . . . 1083 ASP HB3 . 11081 1 179 . 1 1 15 15 ASP C C 13 176.163 0.013 . 1 . . . . 1083 ASP CO . 11081 1 180 . 1 1 15 15 ASP CA C 13 56.541 0.086 . 1 . . . . 1083 ASP CA . 11081 1 181 . 1 1 15 15 ASP CB C 13 40.779 0.124 . 1 . . . . 1083 ASP CB . 11081 1 182 . 1 1 15 15 ASP N N 15 119.812 0.088 . 1 . . . . 1083 ASP N . 11081 1 183 . 1 1 16 16 ASP H H 1 8.427 0.009 . 1 . . . . 1084 ASP H . 11081 1 184 . 1 1 16 16 ASP HA H 1 4.660 0.006 . 1 . . . . 1084 ASP HA . 11081 1 185 . 1 1 16 16 ASP HB2 H 1 2.751 0.018 . 2 . . . . 1084 ASP HB2 . 11081 1 186 . 1 1 16 16 ASP HB3 H 1 2.635 0.004 . 2 . . . . 1084 ASP HB3 . 11081 1 187 . 1 1 16 16 ASP C C 13 176.461 0.010 . 1 . . . . 1084 ASP CO . 11081 1 188 . 1 1 16 16 ASP CA C 13 54.281 0.036 . 1 . . . . 1084 ASP CA . 11081 1 189 . 1 1 16 16 ASP CB C 13 40.333 0.090 . 1 . . . . 1084 ASP CB . 11081 1 190 . 1 1 16 16 ASP N N 15 116.762 0.074 . 1 . . . . 1084 ASP N . 11081 1 191 . 1 1 17 17 GLU H H 1 7.563 0.007 . 1 . . . . 1085 GLU H . 11081 1 192 . 1 1 17 17 GLU HA H 1 4.728 0.009 . 1 . . . . 1085 GLU HA . 11081 1 193 . 1 1 17 17 GLU HB2 H 1 2.159 0.030 . 2 . . . . 1085 GLU HB2 . 11081 1 194 . 1 1 17 17 GLU HB3 H 1 2.079 0.006 . 2 . . . . 1085 GLU HB3 . 11081 1 195 . 1 1 17 17 GLU HG2 H 1 2.164 0.009 . 2 . . . . 1085 GLU HG2 . 11081 1 196 . 1 1 17 17 GLU HG3 H 1 2.071 0.011 . 2 . . . . 1085 GLU HG3 . 11081 1 197 . 1 1 17 17 GLU C C 13 175.021 0.008 . 1 . . . . 1085 GLU CO . 11081 1 198 . 1 1 17 17 GLU CA C 13 55.045 0.083 . 1 . . . . 1085 GLU CA . 11081 1 199 . 1 1 17 17 GLU CB C 13 31.597 0.074 . 1 . . . . 1085 GLU CB . 11081 1 200 . 1 1 17 17 GLU CG C 13 36.598 0.064 . 1 . . . . 1085 GLU CG . 11081 1 201 . 1 1 17 17 GLU N N 15 120.081 0.024 . 1 . . . . 1085 GLU N . 11081 1 202 . 1 1 18 18 LEU H H 1 8.546 0.006 . 1 . . . . 1086 LEU H . 11081 1 203 . 1 1 18 18 LEU HA H 1 4.364 0.008 . 1 . . . . 1086 LEU HA . 11081 1 204 . 1 1 18 18 LEU HB2 H 1 1.848 0.005 . 2 . . . . 1086 LEU HB2 . 11081 1 205 . 1 1 18 18 LEU HB3 H 1 1.127 0.014 . 2 . . . . 1086 LEU HB3 . 11081 1 206 . 1 1 18 18 LEU HD11 H 1 0.863 0.006 . 1 . . . . 1086 LEU HD11 . 11081 1 207 . 1 1 18 18 LEU HD12 H 1 0.863 0.006 . 1 . . . . 1086 LEU HD12 . 11081 1 208 . 1 1 18 18 LEU HD13 H 1 0.863 0.006 . 1 . . . . 1086 LEU HD13 . 11081 1 209 . 1 1 18 18 LEU HD21 H 1 0.671 0.010 . 1 . . . . 1086 LEU HD21 . 11081 1 210 . 1 1 18 18 LEU HD22 H 1 0.671 0.010 . 1 . . . . 1086 LEU HD22 . 11081 1 211 . 1 1 18 18 LEU HD23 H 1 0.671 0.010 . 1 . . . . 1086 LEU HD23 . 11081 1 212 . 1 1 18 18 LEU HG H 1 1.620 0.010 . 1 . . . . 1086 LEU HG . 11081 1 213 . 1 1 18 18 LEU C C 13 175.329 0.009 . 1 . . . . 1086 LEU CO . 11081 1 214 . 1 1 18 18 LEU CA C 13 54.644 0.073 . 1 . . . . 1086 LEU CA . 11081 1 215 . 1 1 18 18 LEU CB C 13 45.006 0.063 . 1 . . . . 1086 LEU CB . 11081 1 216 . 1 1 18 18 LEU CD1 C 13 23.489 0.028 . 1 . . . . 1086 LEU CD1 . 11081 1 217 . 1 1 18 18 LEU CD2 C 13 25.615 0.054 . 1 . . . . 1086 LEU CD2 . 11081 1 218 . 1 1 18 18 LEU CG C 13 27.175 0.087 . 1 . . . . 1086 LEU CG . 11081 1 219 . 1 1 18 18 LEU N N 15 123.619 0.071 . 1 . . . . 1086 LEU N . 11081 1 220 . 1 1 19 19 THR H H 1 7.950 0.012 . 1 . . . . 1087 THR H . 11081 1 221 . 1 1 19 19 THR HA H 1 4.745 0.007 . 1 . . . . 1087 THR HA . 11081 1 222 . 1 1 19 19 THR HB H 1 4.078 0.006 . 1 . . . . 1087 THR HB . 11081 1 223 . 1 1 19 19 THR HG1 H 1 6.264 0.000 . 1 . . . . 1087 THR HG1 . 11081 1 224 . 1 1 19 19 THR HG21 H 1 1.366 0.009 . 1 . . . . 1087 THR HG21 . 11081 1 225 . 1 1 19 19 THR HG22 H 1 1.366 0.009 . 1 . . . . 1087 THR HG22 . 11081 1 226 . 1 1 19 19 THR HG23 H 1 1.366 0.009 . 1 . . . . 1087 THR HG23 . 11081 1 227 . 1 1 19 19 THR C C 13 174.644 0.002 . 1 . . . . 1087 THR CO . 11081 1 228 . 1 1 19 19 THR CA C 13 61.663 0.122 . 1 . . . . 1087 THR CA . 11081 1 229 . 1 1 19 19 THR CB C 13 70.446 0.101 . 1 . . . . 1087 THR CB . 11081 1 230 . 1 1 19 19 THR CG2 C 13 22.129 0.042 . 1 . . . . 1087 THR CG2 . 11081 1 231 . 1 1 19 19 THR N N 15 122.164 0.026 . 1 . . . . 1087 THR N . 11081 1 232 . 1 1 20 20 PHE H H 1 8.580 0.014 . 1 . . . . 1088 PHE H . 11081 1 233 . 1 1 20 20 PHE HA H 1 4.755 0.003 . 1 . . . . 1088 PHE HA . 11081 1 234 . 1 1 20 20 PHE HB2 H 1 3.476 0.008 . 2 . . . . 1088 PHE HB2 . 11081 1 235 . 1 1 20 20 PHE HB3 H 1 2.944 0.139 . 2 . . . . 1088 PHE HB3 . 11081 1 236 . 1 1 20 20 PHE HD1 H 1 6.890 0.010 . 3 . . . . 1088 PHE HD1 . 11081 1 237 . 1 1 20 20 PHE HD2 H 1 6.890 0.010 . 3 . . . . 1088 PHE HD2 . 11081 1 238 . 1 1 20 20 PHE HE1 H 1 7.575 0.004 . 3 . . . . 1088 PHE HE1 . 11081 1 239 . 1 1 20 20 PHE HE2 H 1 7.575 0.004 . 3 . . . . 1088 PHE HE2 . 11081 1 240 . 1 1 20 20 PHE HZ H 1 7.130 0.009 . 1 . . . . 1088 PHE HZ . 11081 1 241 . 1 1 20 20 PHE C C 13 174.701 0.014 . 1 . . . . 1088 PHE CO . 11081 1 242 . 1 1 20 20 PHE CA C 13 55.804 0.071 . 1 . . . . 1088 PHE CA . 11081 1 243 . 1 1 20 20 PHE CB C 13 40.299 0.083 . 1 . . . . 1088 PHE CB . 11081 1 244 . 1 1 20 20 PHE CD1 C 13 133.279 0.039 . 3 . . . . 1088 PHE CD1 . 11081 1 245 . 1 1 20 20 PHE CD2 C 13 133.279 0.039 . 3 . . . . 1088 PHE CD2 . 11081 1 246 . 1 1 20 20 PHE CE1 C 13 131.635 0.047 . 3 . . . . 1088 PHE CE1 . 11081 1 247 . 1 1 20 20 PHE CE2 C 13 131.635 0.047 . 3 . . . . 1088 PHE CE2 . 11081 1 248 . 1 1 20 20 PHE CZ C 13 128.733 0.026 . 1 . . . . 1088 PHE CZ . 11081 1 249 . 1 1 20 20 PHE N N 15 121.276 0.012 . 1 . . . . 1088 PHE N . 11081 1 250 . 1 1 21 21 ILE H H 1 9.428 0.005 . 1 . . . . 1089 ILE H . 11081 1 251 . 1 1 21 21 ILE HA H 1 5.081 0.006 . 1 . . . . 1089 ILE HA . 11081 1 252 . 1 1 21 21 ILE HB H 1 2.066 0.006 . 1 . . . . 1089 ILE HB . 11081 1 253 . 1 1 21 21 ILE HD11 H 1 0.858 0.005 . 1 . . . . 1089 ILE HD11 . 11081 1 254 . 1 1 21 21 ILE HD12 H 1 0.858 0.005 . 1 . . . . 1089 ILE HD12 . 11081 1 255 . 1 1 21 21 ILE HD13 H 1 0.858 0.005 . 1 . . . . 1089 ILE HD13 . 11081 1 256 . 1 1 21 21 ILE HG12 H 1 1.329 0.006 . 2 . . . . 1089 ILE HG12 . 11081 1 257 . 1 1 21 21 ILE HG13 H 1 1.024 0.009 . 2 . . . . 1089 ILE HG13 . 11081 1 258 . 1 1 21 21 ILE HG21 H 1 0.894 0.006 . 1 . . . . 1089 ILE HG21 . 11081 1 259 . 1 1 21 21 ILE HG22 H 1 0.894 0.006 . 1 . . . . 1089 ILE HG22 . 11081 1 260 . 1 1 21 21 ILE HG23 H 1 0.894 0.006 . 1 . . . . 1089 ILE HG23 . 11081 1 261 . 1 1 21 21 ILE C C 13 176.954 0.006 . 1 . . . . 1089 ILE CO . 11081 1 262 . 1 1 21 21 ILE CA C 13 59.504 0.077 . 1 . . . . 1089 ILE CA . 11081 1 263 . 1 1 21 21 ILE CB C 13 41.736 0.094 . 1 . . . . 1089 ILE CB . 11081 1 264 . 1 1 21 21 ILE CD1 C 13 13.904 0.158 . 1 . . . . 1089 ILE CD1 . 11081 1 265 . 1 1 21 21 ILE CG1 C 13 25.212 0.056 . 1 . . . . 1089 ILE CG1 . 11081 1 266 . 1 1 21 21 ILE CG2 C 13 17.872 0.100 . 1 . . . . 1089 ILE CG2 . 11081 1 267 . 1 1 21 21 ILE N N 15 116.576 0.012 . 1 . . . . 1089 ILE N . 11081 1 268 . 1 1 22 22 GLU H H 1 8.901 0.003 . 1 . . . . 1090 GLU H . 11081 1 269 . 1 1 22 22 GLU HA H 1 3.475 0.005 . 1 . . . . 1090 GLU HA . 11081 1 270 . 1 1 22 22 GLU HB2 H 1 1.837 0.010 . 2 . . . . 1090 GLU HB2 . 11081 1 271 . 1 1 22 22 GLU HB3 H 1 1.659 0.009 . 2 . . . . 1090 GLU HB3 . 11081 1 272 . 1 1 22 22 GLU HG2 H 1 2.023 0.006 . 2 . . . . 1090 GLU HG2 . 11081 1 273 . 1 1 22 22 GLU HG3 H 1 1.897 0.005 . 2 . . . . 1090 GLU HG3 . 11081 1 274 . 1 1 22 22 GLU C C 13 176.021 0.004 . 1 . . . . 1090 GLU CO . 11081 1 275 . 1 1 22 22 GLU CA C 13 58.110 0.073 . 1 . . . . 1090 GLU CA . 11081 1 276 . 1 1 22 22 GLU CB C 13 29.627 0.035 . 1 . . . . 1090 GLU CB . 11081 1 277 . 1 1 22 22 GLU CG C 13 35.327 0.057 . 1 . . . . 1090 GLU CG . 11081 1 278 . 1 1 22 22 GLU N N 15 123.577 0.039 . 1 . . . . 1090 GLU N . 11081 1 279 . 1 1 23 23 GLY H H 1 8.263 0.002 . 1 . . . . 1091 GLY H . 11081 1 280 . 1 1 23 23 GLY HA2 H 1 4.188 0.005 . 2 . . . . 1091 GLY HA2 . 11081 1 281 . 1 1 23 23 GLY HA3 H 1 3.464 0.005 . 2 . . . . 1091 GLY HA3 . 11081 1 282 . 1 1 23 23 GLY C C 13 174.454 0.002 . 1 . . . . 1091 GLY CO . 11081 1 283 . 1 1 23 23 GLY CA C 13 45.481 0.057 . 1 . . . . 1091 GLY CA . 11081 1 284 . 1 1 23 23 GLY N N 15 114.882 0.038 . 1 . . . . 1091 GLY N . 11081 1 285 . 1 1 24 24 GLU H H 1 7.872 0.013 . 1 . . . . 1092 GLU H . 11081 1 286 . 1 1 24 24 GLU HA H 1 4.421 0.005 . 1 . . . . 1092 GLU HA . 11081 1 287 . 1 1 24 24 GLU HB2 H 1 1.990 0.005 . 2 . . . . 1092 GLU HB2 . 11081 1 288 . 1 1 24 24 GLU HB3 H 1 1.883 0.011 . 2 . . . . 1092 GLU HB3 . 11081 1 289 . 1 1 24 24 GLU HG2 H 1 2.628 0.008 . 2 . . . . 1092 GLU HG2 . 11081 1 290 . 1 1 24 24 GLU HG3 H 1 1.869 0.013 . 2 . . . . 1092 GLU HG3 . 11081 1 291 . 1 1 24 24 GLU C C 13 173.978 0.001 . 1 . . . . 1092 GLU CO . 11081 1 292 . 1 1 24 24 GLU CA C 13 57.540 0.367 . 1 . . . . 1092 GLU CA . 11081 1 293 . 1 1 24 24 GLU CB C 13 31.532 0.362 . 1 . . . . 1092 GLU CB . 11081 1 294 . 1 1 24 24 GLU CG C 13 38.994 0.040 . 1 . . . . 1092 GLU CG . 11081 1 295 . 1 1 24 24 GLU N N 15 120.350 0.023 . 1 . . . . 1092 GLU N . 11081 1 296 . 1 1 25 25 VAL H H 1 8.450 0.023 . 1 . . . . 1093 VAL H . 11081 1 297 . 1 1 25 25 VAL HA H 1 4.848 0.008 . 1 . . . . 1093 VAL HA . 11081 1 298 . 1 1 25 25 VAL HB H 1 1.916 0.003 . 1 . . . . 1093 VAL HB . 11081 1 299 . 1 1 25 25 VAL HG11 H 1 0.787 0.004 . 1 . . . . 1093 VAL HG11 . 11081 1 300 . 1 1 25 25 VAL HG12 H 1 0.787 0.004 . 1 . . . . 1093 VAL HG12 . 11081 1 301 . 1 1 25 25 VAL HG13 H 1 0.787 0.004 . 1 . . . . 1093 VAL HG13 . 11081 1 302 . 1 1 25 25 VAL HG21 H 1 0.851 0.007 . 1 . . . . 1093 VAL HG21 . 11081 1 303 . 1 1 25 25 VAL HG22 H 1 0.851 0.007 . 1 . . . . 1093 VAL HG22 . 11081 1 304 . 1 1 25 25 VAL HG23 H 1 0.851 0.007 . 1 . . . . 1093 VAL HG23 . 11081 1 305 . 1 1 25 25 VAL C C 13 175.041 0.001 . 1 . . . . 1093 VAL CO . 11081 1 306 . 1 1 25 25 VAL CA C 13 61.192 0.122 . 1 . . . . 1093 VAL CA . 11081 1 307 . 1 1 25 25 VAL CB C 13 32.991 0.020 . 1 . . . . 1093 VAL CB . 11081 1 308 . 1 1 25 25 VAL CG1 C 13 21.614 0.010 . 1 . . . . 1093 VAL CG1 . 11081 1 309 . 1 1 25 25 VAL CG2 C 13 21.675 0.060 . 1 . . . . 1093 VAL CG2 . 11081 1 310 . 1 1 25 25 VAL N N 15 121.240 0.035 . 1 . . . . 1093 VAL N . 11081 1 311 . 1 1 26 26 ILE H H 1 8.860 0.019 . 1 . . . . 1094 ILE H . 11081 1 312 . 1 1 26 26 ILE HA H 1 4.243 0.006 . 1 . . . . 1094 ILE HA . 11081 1 313 . 1 1 26 26 ILE HB H 1 0.916 0.012 . 1 . . . . 1094 ILE HB . 11081 1 314 . 1 1 26 26 ILE HD11 H 1 -0.864 0.006 . 1 . . . . 1094 ILE HD11 . 11081 1 315 . 1 1 26 26 ILE HD12 H 1 -0.864 0.006 . 1 . . . . 1094 ILE HD12 . 11081 1 316 . 1 1 26 26 ILE HD13 H 1 -0.864 0.006 . 1 . . . . 1094 ILE HD13 . 11081 1 317 . 1 1 26 26 ILE HG12 H 1 0.844 0.008 . 2 . . . . 1094 ILE HG12 . 11081 1 318 . 1 1 26 26 ILE HG13 H 1 -0.001 0.256 . 2 . . . . 1094 ILE HG13 . 11081 1 319 . 1 1 26 26 ILE HG21 H 1 0.205 0.007 . 1 . . . . 1094 ILE HG21 . 11081 1 320 . 1 1 26 26 ILE HG22 H 1 0.205 0.007 . 1 . . . . 1094 ILE HG22 . 11081 1 321 . 1 1 26 26 ILE HG23 H 1 0.205 0.007 . 1 . . . . 1094 ILE HG23 . 11081 1 322 . 1 1 26 26 ILE C C 13 174.914 0.019 . 1 . . . . 1094 ILE CO . 11081 1 323 . 1 1 26 26 ILE CA C 13 59.104 0.125 . 1 . . . . 1094 ILE CA . 11081 1 324 . 1 1 26 26 ILE CB C 13 40.940 0.021 . 1 . . . . 1094 ILE CB . 11081 1 325 . 1 1 26 26 ILE CD1 C 13 13.186 0.050 . 1 . . . . 1094 ILE CD1 . 11081 1 326 . 1 1 26 26 ILE CG1 C 13 28.009 0.070 . 1 . . . . 1094 ILE CG1 . 11081 1 327 . 1 1 26 26 ILE CG2 C 13 17.243 0.007 . 1 . . . . 1094 ILE CG2 . 11081 1 328 . 1 1 26 26 ILE N N 15 127.693 0.058 . 1 . . . . 1094 ILE N . 11081 1 329 . 1 1 27 27 ILE H H 1 8.953 0.007 . 1 . . . . 1095 ILE H . 11081 1 330 . 1 1 27 27 ILE HA H 1 4.298 0.007 . 1 . . . . 1095 ILE HA . 11081 1 331 . 1 1 27 27 ILE HB H 1 0.937 0.013 . 1 . . . . 1095 ILE HB . 11081 1 332 . 1 1 27 27 ILE HD11 H 1 0.779 0.008 . 1 . . . . 1095 ILE HD11 . 11081 1 333 . 1 1 27 27 ILE HD12 H 1 0.779 0.008 . 1 . . . . 1095 ILE HD12 . 11081 1 334 . 1 1 27 27 ILE HD13 H 1 0.779 0.008 . 1 . . . . 1095 ILE HD13 . 11081 1 335 . 1 1 27 27 ILE HG12 H 1 1.331 0.010 . 2 . . . . 1095 ILE HG12 . 11081 1 336 . 1 1 27 27 ILE HG13 H 1 1.097 0.013 . 2 . . . . 1095 ILE HG13 . 11081 1 337 . 1 1 27 27 ILE HG21 H 1 0.682 0.018 . 1 . . . . 1095 ILE HG21 . 11081 1 338 . 1 1 27 27 ILE HG22 H 1 0.682 0.018 . 1 . . . . 1095 ILE HG22 . 11081 1 339 . 1 1 27 27 ILE HG23 H 1 0.682 0.018 . 1 . . . . 1095 ILE HG23 . 11081 1 340 . 1 1 27 27 ILE C C 13 175.185 0.002 . 1 . . . . 1095 ILE CO . 11081 1 341 . 1 1 27 27 ILE CA C 13 58.280 0.115 . 1 . . . . 1095 ILE CA . 11081 1 342 . 1 1 27 27 ILE CB C 13 35.998 0.129 . 1 . . . . 1095 ILE CB . 11081 1 343 . 1 1 27 27 ILE CD1 C 13 11.280 0.059 . 1 . . . . 1095 ILE CD1 . 11081 1 344 . 1 1 27 27 ILE CG1 C 13 26.911 0.041 . 1 . . . . 1095 ILE CG1 . 11081 1 345 . 1 1 27 27 ILE CG2 C 13 16.927 0.042 . 1 . . . . 1095 ILE CG2 . 11081 1 346 . 1 1 27 27 ILE N N 15 126.496 0.040 . 1 . . . . 1095 ILE N . 11081 1 347 . 1 1 28 28 VAL H H 1 8.541 0.025 . 1 . . . . 1096 VAL H . 11081 1 348 . 1 1 28 28 VAL HA H 1 4.319 0.008 . 1 . . . . 1096 VAL HA . 11081 1 349 . 1 1 28 28 VAL HB H 1 1.977 0.013 . 1 . . . . 1096 VAL HB . 11081 1 350 . 1 1 28 28 VAL HG11 H 1 0.966 0.010 . 1 . . . . 1096 VAL HG11 . 11081 1 351 . 1 1 28 28 VAL HG12 H 1 0.966 0.010 . 1 . . . . 1096 VAL HG12 . 11081 1 352 . 1 1 28 28 VAL HG13 H 1 0.966 0.010 . 1 . . . . 1096 VAL HG13 . 11081 1 353 . 1 1 28 28 VAL HG21 H 1 1.217 0.008 . 1 . . . . 1096 VAL HG21 . 11081 1 354 . 1 1 28 28 VAL HG22 H 1 1.217 0.008 . 1 . . . . 1096 VAL HG22 . 11081 1 355 . 1 1 28 28 VAL HG23 H 1 1.217 0.008 . 1 . . . . 1096 VAL HG23 . 11081 1 356 . 1 1 28 28 VAL C C 13 177.101 0.003 . 1 . . . . 1096 VAL CO . 11081 1 357 . 1 1 28 28 VAL CA C 13 63.592 0.075 . 1 . . . . 1096 VAL CA . 11081 1 358 . 1 1 28 28 VAL CB C 13 32.214 0.078 . 1 . . . . 1096 VAL CB . 11081 1 359 . 1 1 28 28 VAL CG1 C 13 21.935 0.026 . 1 . . . . 1096 VAL CG1 . 11081 1 360 . 1 1 28 28 VAL CG2 C 13 24.011 0.091 . 1 . . . . 1096 VAL CG2 . 11081 1 361 . 1 1 28 28 VAL N N 15 127.590 0.141 . 1 . . . . 1096 VAL N . 11081 1 362 . 1 1 29 29 THR H H 1 9.627 0.003 . 1 . . . . 1097 THR H . 11081 1 363 . 1 1 29 29 THR HA H 1 4.585 0.007 . 1 . . . . 1097 THR HA . 11081 1 364 . 1 1 29 29 THR HB H 1 4.458 0.011 . 1 . . . . 1097 THR HB . 11081 1 365 . 1 1 29 29 THR HG21 H 1 1.298 0.010 . 1 . . . . 1097 THR HG21 . 11081 1 366 . 1 1 29 29 THR HG22 H 1 1.298 0.010 . 1 . . . . 1097 THR HG22 . 11081 1 367 . 1 1 29 29 THR HG23 H 1 1.298 0.010 . 1 . . . . 1097 THR HG23 . 11081 1 368 . 1 1 29 29 THR C C 13 174.901 0.005 . 1 . . . . 1097 THR CO . 11081 1 369 . 1 1 29 29 THR CA C 13 61.480 0.064 . 1 . . . . 1097 THR CA . 11081 1 370 . 1 1 29 29 THR CB C 13 69.335 0.055 . 1 . . . . 1097 THR CB . 11081 1 371 . 1 1 29 29 THR CG2 C 13 21.459 0.033 . 1 . . . . 1097 THR CG2 . 11081 1 372 . 1 1 29 29 THR N N 15 119.737 0.144 . 1 . . . . 1097 THR N . 11081 1 373 . 1 1 30 30 GLY H H 1 7.991 0.007 . 1 . . . . 1098 GLY H . 11081 1 374 . 1 1 30 30 GLY HA2 H 1 4.101 0.010 . 2 . . . . 1098 GLY HA2 . 11081 1 375 . 1 1 30 30 GLY HA3 H 1 3.883 0.007 . 2 . . . . 1098 GLY HA3 . 11081 1 376 . 1 1 30 30 GLY C C 13 170.470 0.001 . 1 . . . . 1098 GLY CO . 11081 1 377 . 1 1 30 30 GLY CA C 13 45.629 0.071 . 1 . . . . 1098 GLY CA . 11081 1 378 . 1 1 30 30 GLY N N 15 110.841 0.067 . 1 . . . . 1098 GLY N . 11081 1 379 . 1 1 31 31 GLU H H 1 8.377 0.010 . 1 . . . . 1099 GLU H . 11081 1 380 . 1 1 31 31 GLU HA H 1 4.597 0.009 . 1 . . . . 1099 GLU HA . 11081 1 381 . 1 1 31 31 GLU HB2 H 1 1.759 0.013 . 2 . . . . 1099 GLU HB2 . 11081 1 382 . 1 1 31 31 GLU HB3 H 1 1.619 0.016 . 2 . . . . 1099 GLU HB3 . 11081 1 383 . 1 1 31 31 GLU HG2 H 1 1.559 0.013 . 2 . . . . 1099 GLU HG2 . 11081 1 384 . 1 1 31 31 GLU HG3 H 1 1.013 0.019 . 2 . . . . 1099 GLU HG3 . 11081 1 385 . 1 1 31 31 GLU C C 13 175.431 0.004 . 1 . . . . 1099 GLU CO . 11081 1 386 . 1 1 31 31 GLU CA C 13 55.206 0.101 . 1 . . . . 1099 GLU CA . 11081 1 387 . 1 1 31 31 GLU CB C 13 31.868 0.075 . 1 . . . . 1099 GLU CB . 11081 1 388 . 1 1 31 31 GLU CG C 13 34.454 0.037 . 1 . . . . 1099 GLU CG . 11081 1 389 . 1 1 31 31 GLU N N 15 117.910 0.137 . 1 . . . . 1099 GLU N . 11081 1 390 . 1 1 32 32 GLU H H 1 8.685 0.030 . 1 . . . . 1100 GLU H . 11081 1 391 . 1 1 32 32 GLU HA H 1 4.394 0.007 . 1 . . . . 1100 GLU HA . 11081 1 392 . 1 1 32 32 GLU HB2 H 1 2.068 0.028 . 2 . . . . 1100 GLU HB2 . 11081 1 393 . 1 1 32 32 GLU HB3 H 1 1.967 0.009 . 2 . . . . 1100 GLU HB3 . 11081 1 394 . 1 1 32 32 GLU HG2 H 1 2.142 0.021 . 2 . . . . 1100 GLU HG2 . 11081 1 395 . 1 1 32 32 GLU HG3 H 1 2.066 0.003 . 2 . . . . 1100 GLU HG3 . 11081 1 396 . 1 1 32 32 GLU C C 13 176.330 0.010 . 1 . . . . 1100 GLU CO . 11081 1 397 . 1 1 32 32 GLU CA C 13 58.387 0.122 . 1 . . . . 1100 GLU CA . 11081 1 398 . 1 1 32 32 GLU CB C 13 30.343 0.072 . 1 . . . . 1100 GLU CB . 11081 1 399 . 1 1 32 32 GLU CG C 13 36.141 0.030 . 1 . . . . 1100 GLU CG . 11081 1 400 . 1 1 32 32 GLU N N 15 124.534 0.023 . 1 . . . . 1100 GLU N . 11081 1 401 . 1 1 33 33 ASP H H 1 8.722 0.025 . 1 . . . . 1101 ASP H . 11081 1 402 . 1 1 33 33 ASP HA H 1 4.566 0.005 . 1 . . . . 1101 ASP HA . 11081 1 403 . 1 1 33 33 ASP HB2 H 1 3.170 0.016 . 2 . . . . 1101 ASP HB2 . 11081 1 404 . 1 1 33 33 ASP HB3 H 1 3.116 0.002 . 2 . . . . 1101 ASP HB3 . 11081 1 405 . 1 1 33 33 ASP C C 13 175.159 0.002 . 1 . . . . 1101 ASP CO . 11081 1 406 . 1 1 33 33 ASP CA C 13 53.782 0.043 . 1 . . . . 1101 ASP CA . 11081 1 407 . 1 1 33 33 ASP CB C 13 40.855 0.035 . 1 . . . . 1101 ASP CB . 11081 1 408 . 1 1 33 33 ASP N N 15 118.603 0.026 . 1 . . . . 1101 ASP N . 11081 1 409 . 1 1 34 34 GLN H H 1 8.226 0.010 . 1 . . . . 1102 GLN H . 11081 1 410 . 1 1 34 34 GLN HA H 1 4.393 0.007 . 1 . . . . 1102 GLN HA . 11081 1 411 . 1 1 34 34 GLN HB2 H 1 2.190 0.004 . 2 . . . . 1102 GLN HB2 . 11081 1 412 . 1 1 34 34 GLN HB3 H 1 2.124 0.005 . 2 . . . . 1102 GLN HB3 . 11081 1 413 . 1 1 34 34 GLN HG2 H 1 2.479 0.007 . 2 . . . . 1102 GLN HG2 . 11081 1 414 . 1 1 34 34 GLN C C 13 176.466 0.010 . 1 . . . . 1102 GLN CO . 11081 1 415 . 1 1 34 34 GLN CA C 13 58.036 0.090 . 1 . . . . 1102 GLN CA . 11081 1 416 . 1 1 34 34 GLN CB C 13 28.998 0.039 . 1 . . . . 1102 GLN CB . 11081 1 417 . 1 1 34 34 GLN CG C 13 34.291 0.019 . 1 . . . . 1102 GLN CG . 11081 1 418 . 1 1 34 34 GLN N N 15 113.020 0.092 . 1 . . . . 1102 GLN N . 11081 1 419 . 1 1 35 35 GLU H H 1 8.754 0.004 . 1 . . . . 1103 GLU H . 11081 1 420 . 1 1 35 35 GLU HA H 1 4.151 0.008 . 1 . . . . 1103 GLU HA . 11081 1 421 . 1 1 35 35 GLU HB2 H 1 2.033 0.007 . 2 . . . . 1103 GLU HB2 . 11081 1 422 . 1 1 35 35 GLU HB3 H 1 1.795 0.013 . 2 . . . . 1103 GLU HB3 . 11081 1 423 . 1 1 35 35 GLU HG2 H 1 2.072 0.002 . 2 . . . . 1103 GLU HG2 . 11081 1 424 . 1 1 35 35 GLU HG3 H 1 2.007 0.008 . 2 . . . . 1103 GLU HG3 . 11081 1 425 . 1 1 35 35 GLU C C 13 176.104 0.000 . 1 . . . . 1103 GLU CO . 11081 1 426 . 1 1 35 35 GLU CA C 13 56.638 0.032 . 1 . . . . 1103 GLU CA . 11081 1 427 . 1 1 35 35 GLU CB C 13 32.157 0.053 . 1 . . . . 1103 GLU CB . 11081 1 428 . 1 1 35 35 GLU CG C 13 36.942 0.036 . 1 . . . . 1103 GLU CG . 11081 1 429 . 1 1 35 35 GLU N N 15 116.952 0.056 . 1 . . . . 1103 GLU N . 11081 1 430 . 1 1 36 36 TRP H H 1 8.199 0.008 . 1 . . . . 1104 TRP H . 11081 1 431 . 1 1 36 36 TRP HA H 1 4.946 0.008 . 1 . . . . 1104 TRP HA . 11081 1 432 . 1 1 36 36 TRP HB2 H 1 2.939 0.010 . 2 . . . . 1104 TRP HB2 . 11081 1 433 . 1 1 36 36 TRP HB3 H 1 2.780 0.007 . 2 . . . . 1104 TRP HB3 . 11081 1 434 . 1 1 36 36 TRP HD1 H 1 7.636 0.011 . 1 . . . . 1104 TRP HD1 . 11081 1 435 . 1 1 36 36 TRP HE1 H 1 9.967 0.001 . 1 . . . . 1104 TRP HE1 . 11081 1 436 . 1 1 36 36 TRP HE3 H 1 7.119 0.010 . 1 . . . . 1104 TRP HE3 . 11081 1 437 . 1 1 36 36 TRP HH2 H 1 7.073 0.005 . 1 . . . . 1104 TRP HH2 . 11081 1 438 . 1 1 36 36 TRP HZ2 H 1 7.330 0.002 . 1 . . . . 1104 TRP HZ2 . 11081 1 439 . 1 1 36 36 TRP HZ3 H 1 6.816 0.008 . 1 . . . . 1104 TRP HZ3 . 11081 1 440 . 1 1 36 36 TRP C C 13 174.654 0.002 . 1 . . . . 1104 TRP CO . 11081 1 441 . 1 1 36 36 TRP CA C 13 56.258 0.056 . 1 . . . . 1104 TRP CA . 11081 1 442 . 1 1 36 36 TRP CB C 13 30.682 0.046 . 1 . . . . 1104 TRP CB . 11081 1 443 . 1 1 36 36 TRP CD1 C 13 128.808 0.023 . 1 . . . . 1104 TRP CD1 . 11081 1 444 . 1 1 36 36 TRP CE3 C 13 119.796 0.033 . 1 . . . . 1104 TRP CE3 . 11081 1 445 . 1 1 36 36 TRP CH2 C 13 124.378 0.000 . 1 . . . . 1104 TRP CH2 . 11081 1 446 . 1 1 36 36 TRP CZ2 C 13 114.500 0.033 . 1 . . . . 1104 TRP CZ2 . 11081 1 447 . 1 1 36 36 TRP CZ3 C 13 120.572 0.101 . 1 . . . . 1104 TRP CZ3 . 11081 1 448 . 1 1 36 36 TRP N N 15 122.763 0.028 . 1 . . . . 1104 TRP N . 11081 1 449 . 1 1 36 36 TRP NE1 N 15 128.801 0.017 . 1 . . . . 1104 TRP NE1 . 11081 1 450 . 1 1 37 37 TRP H H 1 8.332 0.016 . 1 . . . . 1105 TRP H . 11081 1 451 . 1 1 37 37 TRP HA H 1 5.251 0.009 . 1 . . . . 1105 TRP HA . 11081 1 452 . 1 1 37 37 TRP HB2 H 1 3.192 0.010 . 2 . . . . 1105 TRP HB2 . 11081 1 453 . 1 1 37 37 TRP HB3 H 1 2.213 0.013 . 2 . . . . 1105 TRP HB3 . 11081 1 454 . 1 1 37 37 TRP HD1 H 1 7.373 0.017 . 1 . . . . 1105 TRP HD1 . 11081 1 455 . 1 1 37 37 TRP HE1 H 1 9.536 0.004 . 1 . . . . 1105 TRP HE1 . 11081 1 456 . 1 1 37 37 TRP HE3 H 1 7.419 0.010 . 1 . . . . 1105 TRP HE3 . 11081 1 457 . 1 1 37 37 TRP HH2 H 1 7.087 0.005 . 1 . . . . 1105 TRP HH2 . 11081 1 458 . 1 1 37 37 TRP HZ2 H 1 7.421 0.003 . 1 . . . . 1105 TRP HZ2 . 11081 1 459 . 1 1 37 37 TRP HZ3 H 1 6.819 0.005 . 1 . . . . 1105 TRP HZ3 . 11081 1 460 . 1 1 37 37 TRP C C 13 172.192 0.001 . 1 . . . . 1105 TRP CO . 11081 1 461 . 1 1 37 37 TRP CA C 13 52.733 0.065 . 1 . . . . 1105 TRP CA . 11081 1 462 . 1 1 37 37 TRP CB C 13 33.899 0.034 . 1 . . . . 1105 TRP CB . 11081 1 463 . 1 1 37 37 TRP CD1 C 13 123.863 0.023 . 1 . . . . 1105 TRP CD1 . 11081 1 464 . 1 1 37 37 TRP CE3 C 13 120.334 0.043 . 1 . . . . 1105 TRP CE3 . 11081 1 465 . 1 1 37 37 TRP CH2 C 13 124.077 0.036 . 1 . . . . 1105 TRP CH2 . 11081 1 466 . 1 1 37 37 TRP CZ2 C 13 115.055 0.047 . 1 . . . . 1105 TRP CZ2 . 11081 1 467 . 1 1 37 37 TRP CZ3 C 13 119.814 0.066 . 1 . . . . 1105 TRP CZ3 . 11081 1 468 . 1 1 37 37 TRP N N 15 125.709 0.058 . 1 . . . . 1105 TRP N . 11081 1 469 . 1 1 37 37 TRP NE1 N 15 127.940 0.025 . 1 . . . . 1105 TRP NE1 . 11081 1 470 . 1 1 38 38 ILE H H 1 8.343 0.004 . 1 . . . . 1106 ILE H . 11081 1 471 . 1 1 38 38 ILE HA H 1 4.873 0.007 . 1 . . . . 1106 ILE HA . 11081 1 472 . 1 1 38 38 ILE HB H 1 1.269 0.010 . 1 . . . . 1106 ILE HB . 11081 1 473 . 1 1 38 38 ILE HD11 H 1 0.762 0.009 . 1 . . . . 1106 ILE HD11 . 11081 1 474 . 1 1 38 38 ILE HD12 H 1 0.762 0.009 . 1 . . . . 1106 ILE HD12 . 11081 1 475 . 1 1 38 38 ILE HD13 H 1 0.762 0.009 . 1 . . . . 1106 ILE HD13 . 11081 1 476 . 1 1 38 38 ILE HG12 H 1 1.344 0.008 . 2 . . . . 1106 ILE HG12 . 11081 1 477 . 1 1 38 38 ILE HG13 H 1 0.976 0.010 . 2 . . . . 1106 ILE HG13 . 11081 1 478 . 1 1 38 38 ILE HG21 H 1 0.851 0.007 . 1 . . . . 1106 ILE HG21 . 11081 1 479 . 1 1 38 38 ILE HG22 H 1 0.851 0.007 . 1 . . . . 1106 ILE HG22 . 11081 1 480 . 1 1 38 38 ILE HG23 H 1 0.851 0.007 . 1 . . . . 1106 ILE HG23 . 11081 1 481 . 1 1 38 38 ILE C C 13 176.059 0.006 . 1 . . . . 1106 ILE CO . 11081 1 482 . 1 1 38 38 ILE CA C 13 60.270 0.083 . 1 . . . . 1106 ILE CA . 11081 1 483 . 1 1 38 38 ILE CB C 13 41.635 0.038 . 1 . . . . 1106 ILE CB . 11081 1 484 . 1 1 38 38 ILE CD1 C 13 14.285 0.033 . 1 . . . . 1106 ILE CD1 . 11081 1 485 . 1 1 38 38 ILE CG1 C 13 28.190 0.050 . 1 . . . . 1106 ILE CG1 . 11081 1 486 . 1 1 38 38 ILE CG2 C 13 17.553 0.031 . 1 . . . . 1106 ILE CG2 . 11081 1 487 . 1 1 38 38 ILE N N 15 117.802 0.034 . 1 . . . . 1106 ILE N . 11081 1 488 . 1 1 39 39 GLY H H 1 8.766 0.018 . 1 . . . . 1107 GLY H . 11081 1 489 . 1 1 39 39 GLY HA2 H 1 4.841 0.010 . 2 . . . . 1107 GLY HA2 . 11081 1 490 . 1 1 39 39 GLY HA3 H 1 4.583 0.006 . 2 . . . . 1107 GLY HA3 . 11081 1 491 . 1 1 39 39 GLY C C 13 170.822 0.007 . 1 . . . . 1107 GLY CO . 11081 1 492 . 1 1 39 39 GLY CA C 13 47.118 0.092 . 1 . . . . 1107 GLY CA . 11081 1 493 . 1 1 39 39 GLY N N 15 112.548 0.040 . 1 . . . . 1107 GLY N . 11081 1 494 . 1 1 40 40 HIS H H 1 8.357 0.004 . 1 . . . . 1108 HIS H . 11081 1 495 . 1 1 40 40 HIS HA H 1 5.928 0.009 . 1 . . . . 1108 HIS HA . 11081 1 496 . 1 1 40 40 HIS HB2 H 1 3.351 0.010 . 2 . . . . 1108 HIS HB2 . 11081 1 497 . 1 1 40 40 HIS HB3 H 1 3.002 0.009 . 2 . . . . 1108 HIS HB3 . 11081 1 498 . 1 1 40 40 HIS HD2 H 1 6.825 0.006 . 1 . . . . 1108 HIS HD2 . 11081 1 499 . 1 1 40 40 HIS HE1 H 1 7.863 0.003 . 1 . . . . 1108 HIS HE1 . 11081 1 500 . 1 1 40 40 HIS C C 13 173.250 0.005 . 1 . . . . 1108 HIS CO . 11081 1 501 . 1 1 40 40 HIS CA C 13 53.260 0.026 . 1 . . . . 1108 HIS CA . 11081 1 502 . 1 1 40 40 HIS CB C 13 33.795 0.093 . 1 . . . . 1108 HIS CB . 11081 1 503 . 1 1 40 40 HIS CD2 C 13 125.050 0.063 . 1 . . . . 1108 HIS CD2 . 11081 1 504 . 1 1 40 40 HIS CE1 C 13 137.684 0.018 . 1 . . . . 1108 HIS CE1 . 11081 1 505 . 1 1 40 40 HIS N N 15 113.260 0.285 . 1 . . . . 1108 HIS N . 11081 1 506 . 1 1 41 41 ILE H H 1 8.350 0.024 . 1 . . . . 1109 ILE H . 11081 1 507 . 1 1 41 41 ILE HA H 1 4.253 0.004 . 1 . . . . 1109 ILE HA . 11081 1 508 . 1 1 41 41 ILE HB H 1 2.396 0.009 . 1 . . . . 1109 ILE HB . 11081 1 509 . 1 1 41 41 ILE HD11 H 1 0.602 0.005 . 1 . . . . 1109 ILE HD11 . 11081 1 510 . 1 1 41 41 ILE HD12 H 1 0.602 0.005 . 1 . . . . 1109 ILE HD12 . 11081 1 511 . 1 1 41 41 ILE HD13 H 1 0.602 0.005 . 1 . . . . 1109 ILE HD13 . 11081 1 512 . 1 1 41 41 ILE HG12 H 1 1.705 0.007 . 2 . . . . 1109 ILE HG12 . 11081 1 513 . 1 1 41 41 ILE HG13 H 1 1.293 0.008 . 2 . . . . 1109 ILE HG13 . 11081 1 514 . 1 1 41 41 ILE HG21 H 1 1.036 0.007 . 1 . . . . 1109 ILE HG21 . 11081 1 515 . 1 1 41 41 ILE HG22 H 1 1.036 0.007 . 1 . . . . 1109 ILE HG22 . 11081 1 516 . 1 1 41 41 ILE HG23 H 1 1.036 0.007 . 1 . . . . 1109 ILE HG23 . 11081 1 517 . 1 1 41 41 ILE C C 13 178.146 0.002 . 1 . . . . 1109 ILE CO . 11081 1 518 . 1 1 41 41 ILE CA C 13 58.667 0.102 . 1 . . . . 1109 ILE CA . 11081 1 519 . 1 1 41 41 ILE CB C 13 35.363 0.062 . 1 . . . . 1109 ILE CB . 11081 1 520 . 1 1 41 41 ILE CD1 C 13 8.892 0.028 . 1 . . . . 1109 ILE CD1 . 11081 1 521 . 1 1 41 41 ILE CG1 C 13 26.177 0.056 . 1 . . . . 1109 ILE CG1 . 11081 1 522 . 1 1 41 41 ILE CG2 C 13 16.293 0.052 . 1 . . . . 1109 ILE CG2 . 11081 1 523 . 1 1 41 41 ILE N N 15 122.782 0.176 . 1 . . . . 1109 ILE N . 11081 1 524 . 1 1 42 42 GLU H H 1 9.170 0.006 . 1 . . . . 1110 GLU H . 11081 1 525 . 1 1 42 42 GLU HA H 1 3.930 0.006 . 1 . . . . 1110 GLU HA . 11081 1 526 . 1 1 42 42 GLU HB2 H 1 2.090 0.012 . 2 . . . . 1110 GLU HB2 . 11081 1 527 . 1 1 42 42 GLU HB3 H 1 1.660 0.010 . 2 . . . . 1110 GLU HB3 . 11081 1 528 . 1 1 42 42 GLU HG2 H 1 2.080 0.008 . 2 . . . . 1110 GLU HG2 . 11081 1 529 . 1 1 42 42 GLU HG3 H 1 2.143 0.029 . 2 . . . . 1110 GLU HG3 . 11081 1 530 . 1 1 42 42 GLU C C 13 176.775 0.000 . 1 . . . . 1110 GLU CO . 11081 1 531 . 1 1 42 42 GLU CA C 13 59.035 0.034 . 1 . . . . 1110 GLU CA . 11081 1 532 . 1 1 42 42 GLU CB C 13 29.657 0.069 . 1 . . . . 1110 GLU CB . 11081 1 533 . 1 1 42 42 GLU CG C 13 36.712 0.017 . 1 . . . . 1110 GLU CG . 11081 1 534 . 1 1 42 42 GLU N N 15 132.349 0.033 . 1 . . . . 1110 GLU N . 11081 1 535 . 1 1 43 43 GLY HA2 H 1 3.802 0.008 . 2 . . . . 1111 GLY HA2 . 11081 1 536 . 1 1 43 43 GLY HA3 H 1 4.385 0.000 . 2 . . . . 1111 GLY HA3 . 11081 1 537 . 1 1 43 43 GLY CA C 13 44.971 0.000 . 1 . . . . 1111 GLY CA . 11081 1 538 . 1 1 44 44 GLN HA H 1 4.902 0.006 . 1 . . . . 1112 GLN HA . 11081 1 539 . 1 1 44 44 GLN HB2 H 1 2.085 0.008 . 2 . . . . 1112 GLN HB2 . 11081 1 540 . 1 1 44 44 GLN HB3 H 1 1.791 0.007 . 2 . . . . 1112 GLN HB3 . 11081 1 541 . 1 1 44 44 GLN HG2 H 1 2.376 0.023 . 2 . . . . 1112 GLN HG2 . 11081 1 542 . 1 1 44 44 GLN HG3 H 1 2.261 0.006 . 2 . . . . 1112 GLN HG3 . 11081 1 543 . 1 1 44 44 GLN CA C 13 53.669 0.036 . 1 . . . . 1112 GLN CA . 11081 1 544 . 1 1 44 44 GLN CB C 13 30.491 0.079 . 1 . . . . 1112 GLN CB . 11081 1 545 . 1 1 44 44 GLN CG C 13 34.007 0.070 . 1 . . . . 1112 GLN CG . 11081 1 546 . 1 1 45 45 PRO HA H 1 3.886 0.011 . 1 . . . . 1113 PRO HA . 11081 1 547 . 1 1 45 45 PRO HB2 H 1 1.654 0.009 . 2 . . . . 1113 PRO HB2 . 11081 1 548 . 1 1 45 45 PRO HD2 H 1 3.666 0.007 . 2 . . . . 1113 PRO HD2 . 11081 1 549 . 1 1 45 45 PRO HD3 H 1 3.345 0.008 . 2 . . . . 1113 PRO HD3 . 11081 1 550 . 1 1 45 45 PRO HG2 H 1 1.870 0.009 . 2 . . . . 1113 PRO HG2 . 11081 1 551 . 1 1 45 45 PRO HG3 H 1 1.799 0.003 . 2 . . . . 1113 PRO HG3 . 11081 1 552 . 1 1 45 45 PRO C C 13 176.444 0.002 . 1 . . . . 1113 PRO CO . 11081 1 553 . 1 1 45 45 PRO CA C 13 64.401 0.041 . 1 . . . . 1113 PRO CA . 11081 1 554 . 1 1 45 45 PRO CB C 13 31.497 0.051 . 1 . . . . 1113 PRO CB . 11081 1 555 . 1 1 45 45 PRO CD C 13 49.989 0.058 . 1 . . . . 1113 PRO CD . 11081 1 556 . 1 1 45 45 PRO CG C 13 27.228 0.024 . 1 . . . . 1113 PRO CG . 11081 1 557 . 1 1 46 46 GLU H H 1 9.179 0.019 . 1 . . . . 1114 GLU H . 11081 1 558 . 1 1 46 46 GLU HA H 1 4.221 0.007 . 1 . . . . 1114 GLU HA . 11081 1 559 . 1 1 46 46 GLU HB2 H 1 2.095 0.010 . 2 . . . . 1114 GLU HB2 . 11081 1 560 . 1 1 46 46 GLU HB3 H 1 1.978 0.008 . 2 . . . . 1114 GLU HB3 . 11081 1 561 . 1 1 46 46 GLU HG2 H 1 2.365 0.004 . 2 . . . . 1114 GLU HG2 . 11081 1 562 . 1 1 46 46 GLU HG3 H 1 2.198 0.006 . 2 . . . . 1114 GLU HG3 . 11081 1 563 . 1 1 46 46 GLU C C 13 177.660 0.002 . 1 . . . . 1114 GLU CO . 11081 1 564 . 1 1 46 46 GLU CA C 13 57.548 0.073 . 1 . . . . 1114 GLU CA . 11081 1 565 . 1 1 46 46 GLU CB C 13 28.124 0.060 . 1 . . . . 1114 GLU CB . 11081 1 566 . 1 1 46 46 GLU CG C 13 36.133 0.063 . 1 . . . . 1114 GLU CG . 11081 1 567 . 1 1 46 46 GLU N N 15 116.865 0.023 . 1 . . . . 1114 GLU N . 11081 1 568 . 1 1 47 47 ARG H H 1 8.347 0.004 . 1 . . . . 1115 ARG H . 11081 1 569 . 1 1 47 47 ARG HA H 1 4.537 0.009 . 1 . . . . 1115 ARG HA . 11081 1 570 . 1 1 47 47 ARG HB2 H 1 1.996 0.006 . 2 . . . . 1115 ARG HB2 . 11081 1 571 . 1 1 47 47 ARG HB3 H 1 1.984 0.005 . 2 . . . . 1115 ARG HB3 . 11081 1 572 . 1 1 47 47 ARG HD2 H 1 3.464 0.005 . 2 . . . . 1115 ARG HD2 . 11081 1 573 . 1 1 47 47 ARG HD3 H 1 3.060 0.011 . 2 . . . . 1115 ARG HD3 . 11081 1 574 . 1 1 47 47 ARG HG2 H 1 1.708 0.015 . 2 . . . . 1115 ARG HG2 . 11081 1 575 . 1 1 47 47 ARG C C 13 172.465 0.007 . 1 . . . . 1115 ARG CO . 11081 1 576 . 1 1 47 47 ARG CA C 13 55.719 0.102 . 1 . . . . 1115 ARG CA . 11081 1 577 . 1 1 47 47 ARG CB C 13 29.819 0.062 . 1 . . . . 1115 ARG CB . 11081 1 578 . 1 1 47 47 ARG CD C 13 44.477 0.033 . 1 . . . . 1115 ARG CD . 11081 1 579 . 1 1 47 47 ARG CG C 13 26.405 0.016 . 1 . . . . 1115 ARG CG . 11081 1 580 . 1 1 47 47 ARG N N 15 124.206 0.054 . 1 . . . . 1115 ARG N . 11081 1 581 . 1 1 48 48 LYS H H 1 7.787 0.017 . 1 . . . . 1116 LYS H . 11081 1 582 . 1 1 48 48 LYS HA H 1 5.615 0.006 . 1 . . . . 1116 LYS HA . 11081 1 583 . 1 1 48 48 LYS HB2 H 1 1.987 0.008 . 2 . . . . 1116 LYS HB2 . 11081 1 584 . 1 1 48 48 LYS HB3 H 1 1.824 0.009 . 2 . . . . 1116 LYS HB3 . 11081 1 585 . 1 1 48 48 LYS HD2 H 1 1.670 0.010 . 2 . . . . 1116 LYS HD2 . 11081 1 586 . 1 1 48 48 LYS HE2 H 1 2.979 0.006 . 2 . . . . 1116 LYS HE2 . 11081 1 587 . 1 1 48 48 LYS HG2 H 1 1.375 0.006 . 2 . . . . 1116 LYS HG2 . 11081 1 588 . 1 1 48 48 LYS C C 13 175.124 0.010 . 1 . . . . 1116 LYS CO . 11081 1 589 . 1 1 48 48 LYS CA C 13 53.913 0.036 . 1 . . . . 1116 LYS CA . 11081 1 590 . 1 1 48 48 LYS CB C 13 36.395 0.052 . 1 . . . . 1116 LYS CB . 11081 1 591 . 1 1 48 48 LYS CD C 13 29.520 0.034 . 1 . . . . 1116 LYS CD . 11081 1 592 . 1 1 48 48 LYS CE C 13 42.093 0.038 . 1 . . . . 1116 LYS CE . 11081 1 593 . 1 1 48 48 LYS CG C 13 23.415 0.036 . 1 . . . . 1116 LYS CG . 11081 1 594 . 1 1 48 48 LYS N N 15 120.625 0.089 . 1 . . . . 1116 LYS N . 11081 1 595 . 1 1 49 49 GLY H H 1 9.015 0.004 . 1 . . . . 1117 GLY H . 11081 1 596 . 1 1 49 49 GLY HA2 H 1 4.372 0.009 . 2 . . . . 1117 GLY HA2 . 11081 1 597 . 1 1 49 49 GLY HA3 H 1 4.131 0.009 . 2 . . . . 1117 GLY HA3 . 11081 1 598 . 1 1 49 49 GLY C C 13 171.487 0.006 . 1 . . . . 1117 GLY CO . 11081 1 599 . 1 1 49 49 GLY CA C 13 45.138 0.055 . 1 . . . . 1117 GLY CA . 11081 1 600 . 1 1 49 49 GLY N N 15 108.596 0.091 . 1 . . . . 1117 GLY N . 11081 1 601 . 1 1 50 50 VAL H H 1 8.522 0.030 . 1 . . . . 1118 VAL H . 11081 1 602 . 1 1 50 50 VAL HA H 1 5.585 0.008 . 1 . . . . 1118 VAL HA . 11081 1 603 . 1 1 50 50 VAL HB H 1 2.102 0.008 . 1 . . . . 1118 VAL HB . 11081 1 604 . 1 1 50 50 VAL HG11 H 1 0.996 0.011 . 1 . . . . 1118 VAL HG11 . 11081 1 605 . 1 1 50 50 VAL HG12 H 1 0.996 0.011 . 1 . . . . 1118 VAL HG12 . 11081 1 606 . 1 1 50 50 VAL HG13 H 1 0.996 0.011 . 1 . . . . 1118 VAL HG13 . 11081 1 607 . 1 1 50 50 VAL HG21 H 1 0.906 0.008 . 1 . . . . 1118 VAL HG21 . 11081 1 608 . 1 1 50 50 VAL HG22 H 1 0.906 0.008 . 1 . . . . 1118 VAL HG22 . 11081 1 609 . 1 1 50 50 VAL HG23 H 1 0.906 0.008 . 1 . . . . 1118 VAL HG23 . 11081 1 610 . 1 1 50 50 VAL C C 13 177.484 0.009 . 1 . . . . 1118 VAL CO . 11081 1 611 . 1 1 50 50 VAL CA C 13 60.482 0.054 . 1 . . . . 1118 VAL CA . 11081 1 612 . 1 1 50 50 VAL CB C 13 33.786 0.069 . 1 . . . . 1118 VAL CB . 11081 1 613 . 1 1 50 50 VAL CG1 C 13 22.233 0.077 . 1 . . . . 1118 VAL CG1 . 11081 1 614 . 1 1 50 50 VAL CG2 C 13 21.307 0.040 . 1 . . . . 1118 VAL CG2 . 11081 1 615 . 1 1 50 50 VAL N N 15 116.167 0.150 . 1 . . . . 1118 VAL N . 11081 1 616 . 1 1 51 51 PHE H H 1 9.452 0.016 . 1 . . . . 1119 PHE H . 11081 1 617 . 1 1 51 51 PHE HA H 1 5.686 0.008 . 1 . . . . 1119 PHE HA . 11081 1 618 . 1 1 51 51 PHE HB2 H 1 3.071 0.011 . 2 . . . . 1119 PHE HB2 . 11081 1 619 . 1 1 51 51 PHE HD1 H 1 6.913 0.009 . 3 . . . . 1119 PHE HD1 . 11081 1 620 . 1 1 51 51 PHE HD2 H 1 6.913 0.009 . 3 . . . . 1119 PHE HD2 . 11081 1 621 . 1 1 51 51 PHE HE1 H 1 7.321 0.004 . 3 . . . . 1119 PHE HE1 . 11081 1 622 . 1 1 51 51 PHE HE2 H 1 7.321 0.004 . 3 . . . . 1119 PHE HE2 . 11081 1 623 . 1 1 51 51 PHE HZ H 1 6.915 0.008 . 1 . . . . 1119 PHE HZ . 11081 1 624 . 1 1 51 51 PHE C C 13 170.138 0.000 . 1 . . . . 1119 PHE CO . 11081 1 625 . 1 1 51 51 PHE CA C 13 54.990 0.036 . 1 . . . . 1119 PHE CA . 11081 1 626 . 1 1 51 51 PHE CB C 13 40.777 0.028 . 1 . . . . 1119 PHE CB . 11081 1 627 . 1 1 51 51 PHE CD1 C 13 129.964 0.041 . 3 . . . . 1119 PHE CD1 . 11081 1 628 . 1 1 51 51 PHE CD2 C 13 129.964 0.041 . 3 . . . . 1119 PHE CD2 . 11081 1 629 . 1 1 51 51 PHE CE1 C 13 129.344 0.071 . 3 . . . . 1119 PHE CE1 . 11081 1 630 . 1 1 51 51 PHE CE2 C 13 129.344 0.071 . 3 . . . . 1119 PHE CE2 . 11081 1 631 . 1 1 51 51 PHE CZ C 13 129.993 0.028 . 1 . . . . 1119 PHE CZ . 11081 1 632 . 1 1 51 51 PHE N N 15 122.562 0.054 . 1 . . . . 1119 PHE N . 11081 1 633 . 1 1 52 52 PRO HA H 1 4.024 0.006 . 1 . . . . 1120 PRO HA . 11081 1 634 . 1 1 52 52 PRO HB2 H 1 1.322 0.004 . 2 . . . . 1120 PRO HB2 . 11081 1 635 . 1 1 52 52 PRO HB3 H 1 0.893 0.005 . 2 . . . . 1120 PRO HB3 . 11081 1 636 . 1 1 52 52 PRO HD2 H 1 4.010 0.006 . 2 . . . . 1120 PRO HD2 . 11081 1 637 . 1 1 52 52 PRO HD3 H 1 3.488 0.008 . 2 . . . . 1120 PRO HD3 . 11081 1 638 . 1 1 52 52 PRO HG2 H 1 1.031 0.009 . 2 . . . . 1120 PRO HG2 . 11081 1 639 . 1 1 52 52 PRO HG3 H 1 1.014 0.003 . 2 . . . . 1120 PRO HG3 . 11081 1 640 . 1 1 52 52 PRO C C 13 178.448 0.003 . 1 . . . . 1120 PRO CO . 11081 1 641 . 1 1 52 52 PRO CA C 13 60.693 0.036 . 1 . . . . 1120 PRO CA . 11081 1 642 . 1 1 52 52 PRO CB C 13 30.298 0.068 . 1 . . . . 1120 PRO CB . 11081 1 643 . 1 1 52 52 PRO CD C 13 50.851 0.036 . 1 . . . . 1120 PRO CD . 11081 1 644 . 1 1 52 52 PRO CG C 13 26.470 0.055 . 1 . . . . 1120 PRO CG . 11081 1 645 . 1 1 53 53 VAL H H 1 7.803 0.021 . 1 . . . . 1121 VAL H . 11081 1 646 . 1 1 53 53 VAL HA H 1 3.021 0.005 . 1 . . . . 1121 VAL HA . 11081 1 647 . 1 1 53 53 VAL HB H 1 1.063 0.007 . 1 . . . . 1121 VAL HB . 11081 1 648 . 1 1 53 53 VAL HG11 H 1 -0.006 0.008 . 1 . . . . 1121 VAL HG11 . 11081 1 649 . 1 1 53 53 VAL HG12 H 1 -0.006 0.008 . 1 . . . . 1121 VAL HG12 . 11081 1 650 . 1 1 53 53 VAL HG13 H 1 -0.006 0.008 . 1 . . . . 1121 VAL HG13 . 11081 1 651 . 1 1 53 53 VAL HG21 H 1 -0.541 0.003 . 1 . . . . 1121 VAL HG21 . 11081 1 652 . 1 1 53 53 VAL HG22 H 1 -0.541 0.003 . 1 . . . . 1121 VAL HG22 . 11081 1 653 . 1 1 53 53 VAL HG23 H 1 -0.541 0.003 . 1 . . . . 1121 VAL HG23 . 11081 1 654 . 1 1 53 53 VAL C C 13 177.424 0.001 . 1 . . . . 1121 VAL CO . 11081 1 655 . 1 1 53 53 VAL CA C 13 64.770 0.045 . 1 . . . . 1121 VAL CA . 11081 1 656 . 1 1 53 53 VAL CB C 13 31.333 0.041 . 1 . . . . 1121 VAL CB . 11081 1 657 . 1 1 53 53 VAL CG1 C 13 20.103 0.047 . 1 . . . . 1121 VAL CG1 . 11081 1 658 . 1 1 53 53 VAL CG2 C 13 20.612 0.045 . 1 . . . . 1121 VAL CG2 . 11081 1 659 . 1 1 53 53 VAL N N 15 126.811 0.054 . 1 . . . . 1121 VAL N . 11081 1 660 . 1 1 54 54 SER H H 1 8.353 0.018 . 1 . . . . 1122 SER H . 11081 1 661 . 1 1 54 54 SER HA H 1 4.227 0.008 . 1 . . . . 1122 SER HA . 11081 1 662 . 1 1 54 54 SER HB2 H 1 4.048 0.009 . 2 . . . . 1122 SER HB2 . 11081 1 663 . 1 1 54 54 SER HB3 H 1 3.857 0.004 . 2 . . . . 1122 SER HB3 . 11081 1 664 . 1 1 54 54 SER C C 13 175.520 0.001 . 1 . . . . 1122 SER CO . 11081 1 665 . 1 1 54 54 SER CA C 13 59.853 0.072 . 1 . . . . 1122 SER CA . 11081 1 666 . 1 1 54 54 SER CB C 13 62.997 0.086 . 1 . . . . 1122 SER CB . 11081 1 667 . 1 1 54 54 SER N N 15 112.741 0.099 . 1 . . . . 1122 SER N . 11081 1 668 . 1 1 55 55 PHE H H 1 7.964 0.002 . 1 . . . . 1123 PHE H . 11081 1 669 . 1 1 55 55 PHE HA H 1 4.916 0.007 . 1 . . . . 1123 PHE HA . 11081 1 670 . 1 1 55 55 PHE HB2 H 1 3.827 0.006 . 2 . . . . 1123 PHE HB2 . 11081 1 671 . 1 1 55 55 PHE HB3 H 1 3.606 0.009 . 2 . . . . 1123 PHE HB3 . 11081 1 672 . 1 1 55 55 PHE HD1 H 1 7.369 0.008 . 3 . . . . 1123 PHE HD1 . 11081 1 673 . 1 1 55 55 PHE HD2 H 1 7.369 0.008 . 3 . . . . 1123 PHE HD2 . 11081 1 674 . 1 1 55 55 PHE HE1 H 1 7.267 0.005 . 3 . . . . 1123 PHE HE1 . 11081 1 675 . 1 1 55 55 PHE HE2 H 1 7.267 0.005 . 3 . . . . 1123 PHE HE2 . 11081 1 676 . 1 1 55 55 PHE C C 13 175.364 0.010 . 1 . . . . 1123 PHE CO . 11081 1 677 . 1 1 55 55 PHE CA C 13 56.895 0.061 . 1 . . . . 1123 PHE CA . 11081 1 678 . 1 1 55 55 PHE CB C 13 38.501 0.048 . 1 . . . . 1123 PHE CB . 11081 1 679 . 1 1 55 55 PHE CD1 C 13 130.207 0.011 . 3 . . . . 1123 PHE CD1 . 11081 1 680 . 1 1 55 55 PHE CD2 C 13 130.207 0.011 . 3 . . . . 1123 PHE CD2 . 11081 1 681 . 1 1 55 55 PHE CE1 C 13 131.673 0.168 . 3 . . . . 1123 PHE CE1 . 11081 1 682 . 1 1 55 55 PHE CE2 C 13 131.673 0.168 . 3 . . . . 1123 PHE CE2 . 11081 1 683 . 1 1 55 55 PHE N N 15 121.452 0.057 . 1 . . . . 1123 PHE N . 11081 1 684 . 1 1 56 56 VAL H H 1 7.720 0.018 . 1 . . . . 1124 VAL H . 11081 1 685 . 1 1 56 56 VAL HA H 1 5.320 0.008 . 1 . . . . 1124 VAL HA . 11081 1 686 . 1 1 56 56 VAL HB H 1 1.788 0.021 . 1 . . . . 1124 VAL HB . 11081 1 687 . 1 1 56 56 VAL HG11 H 1 0.492 0.010 . 1 . . . . 1124 VAL HG11 . 11081 1 688 . 1 1 56 56 VAL HG12 H 1 0.492 0.010 . 1 . . . . 1124 VAL HG12 . 11081 1 689 . 1 1 56 56 VAL HG13 H 1 0.492 0.010 . 1 . . . . 1124 VAL HG13 . 11081 1 690 . 1 1 56 56 VAL HG21 H 1 0.876 0.007 . 1 . . . . 1124 VAL HG21 . 11081 1 691 . 1 1 56 56 VAL HG22 H 1 0.876 0.007 . 1 . . . . 1124 VAL HG22 . 11081 1 692 . 1 1 56 56 VAL HG23 H 1 0.876 0.007 . 1 . . . . 1124 VAL HG23 . 11081 1 693 . 1 1 56 56 VAL C C 13 173.637 0.004 . 1 . . . . 1124 VAL CO . 11081 1 694 . 1 1 56 56 VAL CA C 13 58.628 0.054 . 1 . . . . 1124 VAL CA . 11081 1 695 . 1 1 56 56 VAL CB C 13 35.817 0.043 . 1 . . . . 1124 VAL CB . 11081 1 696 . 1 1 56 56 VAL CG1 C 13 20.819 0.039 . 1 . . . . 1124 VAL CG1 . 11081 1 697 . 1 1 56 56 VAL CG2 C 13 17.818 0.044 . 1 . . . . 1124 VAL CG2 . 11081 1 698 . 1 1 56 56 VAL N N 15 110.919 0.038 . 1 . . . . 1124 VAL N . 11081 1 699 . 1 1 57 57 HIS H H 1 9.041 0.006 . 1 . . . . 1125 HIS H . 11081 1 700 . 1 1 57 57 HIS HA H 1 5.069 0.005 . 1 . . . . 1125 HIS HA . 11081 1 701 . 1 1 57 57 HIS HB2 H 1 2.999 0.007 . 2 . . . . 1125 HIS HB2 . 11081 1 702 . 1 1 57 57 HIS HB3 H 1 2.897 0.007 . 2 . . . . 1125 HIS HB3 . 11081 1 703 . 1 1 57 57 HIS HD2 H 1 6.876 0.011 . 1 . . . . 1125 HIS HD2 . 11081 1 704 . 1 1 57 57 HIS HE1 H 1 7.915 0.002 . 1 . . . . 1125 HIS HE1 . 11081 1 705 . 1 1 57 57 HIS C C 13 174.814 0.001 . 1 . . . . 1125 HIS CO . 11081 1 706 . 1 1 57 57 HIS CA C 13 53.200 0.070 . 1 . . . . 1125 HIS CA . 11081 1 707 . 1 1 57 57 HIS CB C 13 33.067 0.244 . 1 . . . . 1125 HIS CB . 11081 1 708 . 1 1 57 57 HIS CD2 C 13 120.032 0.035 . 1 . . . . 1125 HIS CD2 . 11081 1 709 . 1 1 57 57 HIS CE1 C 13 137.912 0.008 . 1 . . . . 1125 HIS CE1 . 11081 1 710 . 1 1 57 57 HIS N N 15 118.004 0.303 . 1 . . . . 1125 HIS N . 11081 1 711 . 1 1 58 58 ILE H H 1 8.766 0.042 . 1 . . . . 1126 ILE H . 11081 1 712 . 1 1 58 58 ILE HA H 1 3.996 0.006 . 1 . . . . 1126 ILE HA . 11081 1 713 . 1 1 58 58 ILE HB H 1 1.819 0.008 . 1 . . . . 1126 ILE HB . 11081 1 714 . 1 1 58 58 ILE HD11 H 1 1.006 0.008 . 1 . . . . 1126 ILE HD11 . 11081 1 715 . 1 1 58 58 ILE HD12 H 1 1.006 0.008 . 1 . . . . 1126 ILE HD12 . 11081 1 716 . 1 1 58 58 ILE HD13 H 1 1.006 0.008 . 1 . . . . 1126 ILE HD13 . 11081 1 717 . 1 1 58 58 ILE HG12 H 1 1.701 0.006 . 2 . . . . 1126 ILE HG12 . 11081 1 718 . 1 1 58 58 ILE HG13 H 1 1.296 0.007 . 2 . . . . 1126 ILE HG13 . 11081 1 719 . 1 1 58 58 ILE HG21 H 1 1.000 0.009 . 1 . . . . 1126 ILE HG21 . 11081 1 720 . 1 1 58 58 ILE HG22 H 1 1.000 0.009 . 1 . . . . 1126 ILE HG22 . 11081 1 721 . 1 1 58 58 ILE HG23 H 1 1.000 0.009 . 1 . . . . 1126 ILE HG23 . 11081 1 722 . 1 1 58 58 ILE C C 13 175.732 0.000 . 1 . . . . 1126 ILE CO . 11081 1 723 . 1 1 58 58 ILE CA C 13 62.706 0.094 . 1 . . . . 1126 ILE CA . 11081 1 724 . 1 1 58 58 ILE CB C 13 38.240 0.077 . 1 . . . . 1126 ILE CB . 11081 1 725 . 1 1 58 58 ILE CD1 C 13 13.321 0.038 . 1 . . . . 1126 ILE CD1 . 11081 1 726 . 1 1 58 58 ILE CG1 C 13 28.599 0.048 . 1 . . . . 1126 ILE CG1 . 11081 1 727 . 1 1 58 58 ILE CG2 C 13 17.941 0.031 . 1 . . . . 1126 ILE CG2 . 11081 1 728 . 1 1 58 58 ILE N N 15 125.253 0.219 . 1 . . . . 1126 ILE N . 11081 1 729 . 1 1 59 59 LEU H H 1 8.209 0.017 . 1 . . . . 1127 LEU H . 11081 1 730 . 1 1 59 59 LEU HA H 1 4.598 0.004 . 1 . . . . 1127 LEU HA . 11081 1 731 . 1 1 59 59 LEU HB2 H 1 1.656 0.009 . 2 . . . . 1127 LEU HB2 . 11081 1 732 . 1 1 59 59 LEU HB3 H 1 1.496 0.009 . 2 . . . . 1127 LEU HB3 . 11081 1 733 . 1 1 59 59 LEU HD11 H 1 0.788 0.010 . 1 . . . . 1127 LEU HD11 . 11081 1 734 . 1 1 59 59 LEU HD12 H 1 0.788 0.010 . 1 . . . . 1127 LEU HD12 . 11081 1 735 . 1 1 59 59 LEU HD13 H 1 0.788 0.010 . 1 . . . . 1127 LEU HD13 . 11081 1 736 . 1 1 59 59 LEU HD21 H 1 0.866 0.011 . 1 . . . . 1127 LEU HD21 . 11081 1 737 . 1 1 59 59 LEU HD22 H 1 0.866 0.011 . 1 . . . . 1127 LEU HD22 . 11081 1 738 . 1 1 59 59 LEU HD23 H 1 0.866 0.011 . 1 . . . . 1127 LEU HD23 . 11081 1 739 . 1 1 59 59 LEU HG H 1 1.547 0.003 . 1 . . . . 1127 LEU HG . 11081 1 740 . 1 1 59 59 LEU C C 13 177.049 0.002 . 1 . . . . 1127 LEU CO . 11081 1 741 . 1 1 59 59 LEU CA C 13 54.169 0.083 . 1 . . . . 1127 LEU CA . 11081 1 742 . 1 1 59 59 LEU CB C 13 42.446 0.041 . 1 . . . . 1127 LEU CB . 11081 1 743 . 1 1 59 59 LEU CD1 C 13 25.773 0.080 . 1 . . . . 1127 LEU CD1 . 11081 1 744 . 1 1 59 59 LEU CD2 C 13 23.345 0.101 . 1 . . . . 1127 LEU CD2 . 11081 1 745 . 1 1 59 59 LEU CG C 13 26.454 0.565 . 1 . . . . 1127 LEU CG . 11081 1 746 . 1 1 59 59 LEU N N 15 128.279 0.028 . 1 . . . . 1127 LEU N . 11081 1 747 . 1 1 60 60 SER H H 1 8.555 0.003 . 1 . . . . 1128 SER H . 11081 1 748 . 1 1 60 60 SER HA H 1 4.481 0.005 . 1 . . . . 1128 SER HA . 11081 1 749 . 1 1 60 60 SER HB2 H 1 3.888 0.005 . 2 . . . . 1128 SER HB2 . 11081 1 750 . 1 1 60 60 SER HB3 H 1 3.875 0.005 . 2 . . . . 1128 SER HB3 . 11081 1 751 . 1 1 60 60 SER C C 13 173.248 0.001 . 1 . . . . 1128 SER CO . 11081 1 752 . 1 1 60 60 SER CA C 13 58.359 0.078 . 1 . . . . 1128 SER CA . 11081 1 753 . 1 1 60 60 SER CB C 13 64.070 0.080 . 1 . . . . 1128 SER CB . 11081 1 754 . 1 1 60 60 SER N N 15 117.866 0.017 . 1 . . . . 1128 SER N . 11081 1 755 . 1 1 61 61 ASP H H 1 7.991 0.007 . 1 . . . . 1129 ASP H . 11081 1 756 . 1 1 61 61 ASP HA H 1 4.391 0.003 . 1 . . . . 1129 ASP HA . 11081 1 757 . 1 1 61 61 ASP HB2 H 1 2.648 0.004 . 2 . . . . 1129 ASP HB2 . 11081 1 758 . 1 1 61 61 ASP HB3 H 1 2.593 0.007 . 2 . . . . 1129 ASP HB3 . 11081 1 759 . 1 1 61 61 ASP C C 13 180.779 0.000 . 1 . . . . 1129 ASP CO . 11081 1 760 . 1 1 61 61 ASP CA C 13 55.659 0.074 . 1 . . . . 1129 ASP CA . 11081 1 761 . 1 1 61 61 ASP CB C 13 42.387 0.049 . 1 . . . . 1129 ASP CB . 11081 1 762 . 1 1 61 61 ASP N N 15 127.512 0.008 . 1 . . . . 1129 ASP N . 11081 1 stop_ save_