data_30099 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30099 _Entry.Title ; Structure of human islet amyloid polypeptide in complex with an engineered binding protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-05-23 _Entry.Accession_date 2016-05-23 _Entry.Last_release_date 2016-09-22 _Entry.Original_release_date 2016-09-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 E. Mirecka E. A. . . 30099 2 S. Feuerstein S. . . . 30099 3 L. Gremer L. . . . 30099 4 G. Schroeder G. F. . . 30099 5 M. Stoldt M. . . . 30099 6 D. Willbold D. . . . 30099 7 W. Hoyer W. . . . 30099 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID amyloid . 30099 beta-hairpin . 30099 hormone . 30099 'signaling protein' . 30099 'type 2 diabetes' . 30099 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30099 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 320 30099 '15N chemical shifts' 98 30099 '1H chemical shifts' 656 30099 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 . . 2016-09-22 . original BMRB . 30099 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5K5G 'BMRB Entry Tracking System' 30099 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30099 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27641459 _Citation.Full_citation . _Citation.Title ; beta-Hairpin of Islet Amyloid Polypeptide Bound to an Aggregation Inhibitor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 33474 _Citation.Page_last 33474 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 E. Mirecka E. A. . . 30099 1 2 S. Feuerstein S. . . . 30099 1 3 L. Gremer L. . . . 30099 1 4 G. Schroeder G. F. . . 30099 1 5 M. Stoldt M. . . . 30099 1 6 D. Willbold D. . . . 30099 1 7 W. Hoyer W. . . . 30099 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30099 _Assembly.ID 1 _Assembly.Name 'Islet amyloid polypeptide, HI18' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30099 1 2 'entity_2, 1' 2 $entity_2 B B yes . . . . . . 30099 1 3 'entity_2, 2' 2 $entity_2 C C yes . . . . . . 30099 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 2 'entity_2, 2' 2 CYS 38 38 SG . 3 'entity_2, 2' 2 CYS 38 38 SG . 'entity_2, 2' 28 CYS SG . 'entity_2, 2' 28 CYS SG 30099 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30099 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Islet amyloid polypeptide' _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 ; KCNTATCATQRLANFLVHSS NNFGAILSSTNVGSNTY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3909.304 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Amylin na 30099 1 DAP na 30099 1 'Diabetes-associated peptide' na 30099 1 'Insulinoma amyloid peptide' na 30099 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 LYS . 30099 1 2 2 CYS . 30099 1 3 3 ASN . 30099 1 4 4 THR . 30099 1 5 5 ALA . 30099 1 6 6 THR . 30099 1 7 7 CYS . 30099 1 8 8 ALA . 30099 1 9 9 THR . 30099 1 10 10 GLN . 30099 1 11 11 ARG . 30099 1 12 12 LEU . 30099 1 13 13 ALA . 30099 1 14 14 ASN . 30099 1 15 15 PHE . 30099 1 16 16 LEU . 30099 1 17 17 VAL . 30099 1 18 18 HIS . 30099 1 19 19 SER . 30099 1 20 20 SER . 30099 1 21 21 ASN . 30099 1 22 22 ASN . 30099 1 23 23 PHE . 30099 1 24 24 GLY . 30099 1 25 25 ALA . 30099 1 26 26 ILE . 30099 1 27 27 LEU . 30099 1 28 28 SER . 30099 1 29 29 SER . 30099 1 30 30 THR . 30099 1 31 31 ASN . 30099 1 32 32 VAL . 30099 1 33 33 GLY . 30099 1 34 34 SER . 30099 1 35 35 ASN . 30099 1 36 36 THR . 30099 1 37 37 TYR . 30099 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 . LYS 1 1 30099 1 . CYS 2 2 30099 1 . ASN 3 3 30099 1 . THR 4 4 30099 1 . ALA 5 5 30099 1 . THR 6 6 30099 1 . CYS 7 7 30099 1 . ALA 8 8 30099 1 . THR 9 9 30099 1 . GLN 10 10 30099 1 . ARG 11 11 30099 1 . LEU 12 12 30099 1 . ALA 13 13 30099 1 . ASN 14 14 30099 1 . PHE 15 15 30099 1 . LEU 16 16 30099 1 . VAL 17 17 30099 1 . HIS 18 18 30099 1 . SER 19 19 30099 1 . SER 20 20 30099 1 . ASN 21 21 30099 1 . ASN 22 22 30099 1 . PHE 23 23 30099 1 . GLY 24 24 30099 1 . ALA 25 25 30099 1 . ILE 26 26 30099 1 . LEU 27 27 30099 1 . SER 28 28 30099 1 . SER 29 29 30099 1 . THR 30 30 30099 1 . ASN 31 31 30099 1 . VAL 32 32 30099 1 . GLY 33 33 30099 1 . SER 34 34 30099 1 . ASN 35 35 30099 1 . THR 36 36 30099 1 . TYR 37 37 30099 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30099 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HI18 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MHHHHHHVNSVDNKFNKEME SAGGEIVYLPNLNPDQLCAF IHSIHDDPSQSANLLAEAKK LNDAQAPKW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 69 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7804.660 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 -9 MET . 30099 2 2 -8 HIS . 30099 2 3 -7 HIS . 30099 2 4 -6 HIS . 30099 2 5 -5 HIS . 30099 2 6 -4 HIS . 30099 2 7 -3 HIS . 30099 2 8 -2 VAL . 30099 2 9 -1 ASN . 30099 2 10 0 SER . 30099 2 11 1 VAL . 30099 2 12 2 ASP . 30099 2 13 3 ASN . 30099 2 14 4 LYS . 30099 2 15 5 PHE . 30099 2 16 6 ASN . 30099 2 17 7 LYS . 30099 2 18 8 GLU . 30099 2 19 9 MET . 30099 2 20 10 GLU . 30099 2 21 11 SER . 30099 2 22 12 ALA . 30099 2 23 13 GLY . 30099 2 24 14 GLY . 30099 2 25 15 GLU . 30099 2 26 16 ILE . 30099 2 27 17 VAL . 30099 2 28 18 TYR . 30099 2 29 19 LEU . 30099 2 30 20 PRO . 30099 2 31 21 ASN . 30099 2 32 22 LEU . 30099 2 33 23 ASN . 30099 2 34 24 PRO . 30099 2 35 25 ASP . 30099 2 36 26 GLN . 30099 2 37 27 LEU . 30099 2 38 28 CYS . 30099 2 39 29 ALA . 30099 2 40 30 PHE . 30099 2 41 31 ILE . 30099 2 42 32 HIS . 30099 2 43 33 SER . 30099 2 44 34 ILE . 30099 2 45 35 HIS . 30099 2 46 36 ASP . 30099 2 47 37 ASP . 30099 2 48 38 PRO . 30099 2 49 39 SER . 30099 2 50 40 GLN . 30099 2 51 41 SER . 30099 2 52 42 ALA . 30099 2 53 43 ASN . 30099 2 54 44 LEU . 30099 2 55 45 LEU . 30099 2 56 46 ALA . 30099 2 57 47 GLU . 30099 2 58 48 ALA . 30099 2 59 49 LYS . 30099 2 60 50 LYS . 30099 2 61 51 LEU . 30099 2 62 52 ASN . 30099 2 63 53 ASP . 30099 2 64 54 ALA . 30099 2 65 55 GLN . 30099 2 66 56 ALA . 30099 2 67 57 PRO . 30099 2 68 58 LYS . 30099 2 69 59 TRP . 30099 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 30099 2 . HIS 2 2 30099 2 . HIS 3 3 30099 2 . HIS 4 4 30099 2 . HIS 5 5 30099 2 . HIS 6 6 30099 2 . HIS 7 7 30099 2 . VAL 8 8 30099 2 . ASN 9 9 30099 2 . SER 10 10 30099 2 . VAL 11 11 30099 2 . ASP 12 12 30099 2 . ASN 13 13 30099 2 . LYS 14 14 30099 2 . PHE 15 15 30099 2 . ASN 16 16 30099 2 . LYS 17 17 30099 2 . GLU 18 18 30099 2 . MET 19 19 30099 2 . GLU 20 20 30099 2 . SER 21 21 30099 2 . ALA 22 22 30099 2 . GLY 23 23 30099 2 . GLY 24 24 30099 2 . GLU 25 25 30099 2 . ILE 26 26 30099 2 . VAL 27 27 30099 2 . TYR 28 28 30099 2 . LEU 29 29 30099 2 . PRO 30 30 30099 2 . ASN 31 31 30099 2 . LEU 32 32 30099 2 . ASN 33 33 30099 2 . PRO 34 34 30099 2 . ASP 35 35 30099 2 . GLN 36 36 30099 2 . LEU 37 37 30099 2 . CYS 38 38 30099 2 . ALA 39 39 30099 2 . PHE 40 40 30099 2 . ILE 41 41 30099 2 . HIS 42 42 30099 2 . SER 43 43 30099 2 . ILE 44 44 30099 2 . HIS 45 45 30099 2 . ASP 46 46 30099 2 . ASP 47 47 30099 2 . PRO 48 48 30099 2 . SER 49 49 30099 2 . GLN 50 50 30099 2 . SER 51 51 30099 2 . ALA 52 52 30099 2 . ASN 53 53 30099 2 . LEU 54 54 30099 2 . LEU 55 55 30099 2 . ALA 56 56 30099 2 . GLU 57 57 30099 2 . ALA 58 58 30099 2 . LYS 59 59 30099 2 . LYS 60 60 30099 2 . LEU 61 61 30099 2 . ASN 62 62 30099 2 . ASP 63 63 30099 2 . ALA 64 64 30099 2 . GLN 65 65 30099 2 . ALA 66 66 30099 2 . PRO 67 67 30099 2 . LYS 68 68 30099 2 . TRP 69 69 30099 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30099 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . PANCREAS . . . B-CELL . . . . IAPP . 30099 1 2 2 $entity_2 . 32630 . . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30099 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 30099 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . PLASMID . . PET302 . . . 30099 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . PLASMID . . PET302 . . . 30099 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30099 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.40 mM [U-13C; U-15N] ISLET AMYLOID POLYPEPTIDE, 0.48 mM HI18, 20 mM sodium phosphate, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 HI18 'natural abundance' . . 2 $entity_2 . . 0.48 . . mM . . . . 30099 1 2 'ISLET AMYLOID POLYPEPTIDE' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.40 . . mM . . . . 30099 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30099 1 4 H2O 'natural abundance' . . . . . . 93 . . % . . . . 30099 1 5 D2O 'natural abundance' . . . . . . 7 . . % . . . . 30099 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30099 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.48 mM ISLET AMYLOID POLYPEPTIDE, 0.40 mM [U-13C; U-15N] HI18, 20 mM sodium phosphate, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 HI18 '[U-13C; U-15N]' . . 2 $entity_2 . . 0.40 . . mM . . . . 30099 2 2 'ISLET AMYLOID POLYPEPTIDE' 'natural abundance' . . 1 $entity_1 . . 0.48 . . mM . . . . 30099 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30099 2 4 H2O 'natural abundance' . . . . . . 93 . . % . . . . 30099 2 5 D2O 'natural abundance' . . . . . . 7 . . % . . . . 30099 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30099 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 30099 1 pH 6.0 . pH 30099 1 pressure 1 . atm 30099 1 temperature 298 . K 30099 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30099 _Software.ID 1 _Software.Name ARIA _Software.Version 2.3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30099 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30099 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30099 _Software.ID 2 _Software.Name Analysis _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30099 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30099 2 'peak picking' 30099 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30099 _Software.ID 3 _Software.Name CNS _Software.Version 1.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30099 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30099 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30099 _Software.ID 4 _Software.Name NMRPipe _Software.Version 7.9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30099 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30099 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30099 _Software.ID 5 _Software.Name VNMRJ _Software.Version 2.3A _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30099 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30099 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30099 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30099 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30099 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian VNMRS . 800 . . . 30099 1 2 NMR_spectrometer_2 Varian VNMRS . 900 . . . 30099 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 30099 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30099 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30099 1 3 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30099 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30099 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30099 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30099 1 7 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30099 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30099 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30099 1 10 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30099 1 11 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30099 1 12 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30099 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30099 1 14 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30099 1 15 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30099 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30099 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.779 internal indirect 0.251 . . . . . 30099 1 H 1 water protons . . . . ppm 4.779 internal direct 1.0 . . . . . 30099 1 N 15 water protons . . . . ppm 4.779 internal indirect 0.101 . . . . . 30099 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30099 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Chemical shifts of chain A, B, C' _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' . . . 30099 1 2 '3D HNCA' . . . 30099 1 3 '3D HNHA' . . . 30099 1 4 '3D HNCACB' . . . 30099 1 5 '3D 1H-15N NOESY' . . . 30099 1 6 '3D HNCO' . . . 30099 1 7 '3D HCCH-COSY' . . . 30099 1 8 '3D 1H-13C NOESY' . . . 30099 1 13 '3D 1H-15N NOESY' . . . 30099 1 15 '3D 1H-13C NOESY' . . . 30099 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 30099 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 10 10 GLN H H 1 8.228 0.001 . 1 . 1333 . A 10 GLN H1 . 30099 1 2 . 1 1 10 10 GLN HA H 1 4.392 0.012 . 1 . 1337 . A 10 GLN HA . 30099 1 3 . 1 1 10 10 GLN HB2 H 1 1.976 0.02 . 2 . 1336 . A 10 GLN HB2 . 30099 1 4 . 1 1 10 10 GLN HB3 H 1 2.040 0.02 . 2 . 1335 . A 10 GLN HB3 . 30099 1 5 . 1 1 10 10 GLN HG2 H 1 2.314 0.006 . 2 . 1338 . A 10 GLN HG2 . 30099 1 6 . 1 1 10 10 GLN HG3 H 1 2.314 0.006 . 2 . 1341 . A 10 GLN HG3 . 30099 1 7 . 1 1 10 10 GLN HE21 H 1 6.842 . . 1 . 1344 . A 10 GLN HE21 . 30099 1 8 . 1 1 10 10 GLN HE22 H 1 7.470 . . 1 . 1343 . A 10 GLN HE22 . 30099 1 9 . 1 1 10 10 GLN CA C 13 55.777 0.016 . 1 . 1340 . A 10 GLN CA . 30099 1 10 . 1 1 10 10 GLN CB C 13 30.099 0.032 . 1 . 1339 . A 10 GLN CB . 30099 1 11 . 1 1 10 10 GLN CG C 13 33.933 0.031 . 1 . 1342 . A 10 GLN CG . 30099 1 12 . 1 1 10 10 GLN N N 15 122.695 0.011 . 1 . 1332 . A 10 GLN N . 30099 1 13 . 1 1 11 11 ARG H H 1 8.320 0.002 . 1 . 1334 . A 11 ARG H . 30099 1 14 . 1 1 11 11 ARG HA H 1 4.515 0.004 . 1 . 1345 . A 11 ARG HA . 30099 1 15 . 1 1 11 11 ARG HB2 H 1 1.688 0.007 . 2 . 1353 . A 11 ARG HB2 . 30099 1 16 . 1 1 11 11 ARG HB3 H 1 1.689 0.006 . 2 . 1348 . A 11 ARG HB3 . 30099 1 17 . 1 1 11 11 ARG HG2 H 1 1.515 0.006 . 2 . 1350 . A 11 ARG HG2 . 30099 1 18 . 1 1 11 11 ARG HG3 H 1 1.632 0.009 . 2 . 1347 . A 11 ARG HG3 . 30099 1 19 . 1 1 11 11 ARG HD2 H 1 3.099 0.007 . 2 . 1356 . A 11 ARG HD2 . 30099 1 20 . 1 1 11 11 ARG HD3 H 1 3.110 0.012 . 2 . 1355 . A 11 ARG HD3 . 30099 1 21 . 1 1 11 11 ARG CA C 13 55.642 0.035 . 1 . 1352 . A 11 ARG CA . 30099 1 22 . 1 1 11 11 ARG CB C 13 31.826 0.021 . 1 . 1354 . A 11 ARG CB . 30099 1 23 . 1 1 11 11 ARG CG C 13 27.252 0.041 . 1 . 1357 . A 11 ARG CG . 30099 1 24 . 1 1 11 11 ARG CD C 13 43.550 0.014 . 1 . 1358 . A 11 ARG CD . 30099 1 25 . 1 1 11 11 ARG N N 15 121.904 0.017 . 1 . 1346 . A 11 ARG N . 30099 1 26 . 1 1 12 12 LEU H H 1 8.385 0.004 . 1 . 1351 . A 12 LEU H . 30099 1 27 . 1 1 12 12 LEU HA H 1 4.537 0.006 . 1 . 1360 . A 12 LEU HA . 30099 1 28 . 1 1 12 12 LEU HB2 H 1 1.509 0.01 . 1 . 1363 . A 12 LEU HB2 . 30099 1 29 . 1 1 12 12 LEU HB3 H 1 1.509 0.01 . 1 . 1364 . A 12 LEU HB3 . 30099 1 30 . 1 1 12 12 LEU HG H 1 1.497 0.003 . 1 . 1367 . A 12 LEU HG . 30099 1 31 . 1 1 12 12 LEU HD11 H 1 0.847 0.009 . 2 . 1366 . A 12 LEU HD11 . 30099 1 32 . 1 1 12 12 LEU HD12 H 1 0.847 0.009 . 2 . 1366 . A 12 LEU HD12 . 30099 1 33 . 1 1 12 12 LEU HD13 H 1 0.847 0.009 . 2 . 1366 . A 12 LEU HD13 . 30099 1 34 . 1 1 12 12 LEU HD21 H 1 0.790 0.002 . 2 . 1368 . A 12 LEU HD21 . 30099 1 35 . 1 1 12 12 LEU HD22 H 1 0.790 0.002 . 2 . 1368 . A 12 LEU HD22 . 30099 1 36 . 1 1 12 12 LEU HD23 H 1 0.790 0.002 . 2 . 1368 . A 12 LEU HD23 . 30099 1 37 . 1 1 12 12 LEU CA C 13 54.315 0.023 . 1 . 1361 . A 12 LEU CA . 30099 1 38 . 1 1 12 12 LEU CB C 13 44.094 0.012 . 1 . 1362 . A 12 LEU CB . 30099 1 39 . 1 1 12 12 LEU CG C 13 27.096 0.063 . 1 . 1365 . A 12 LEU CG . 30099 1 40 . 1 1 12 12 LEU CD1 C 13 24.999 0.003 . 2 . 1369 . A 12 LEU CD1 . 30099 1 41 . 1 1 12 12 LEU CD2 C 13 24.326 0.024 . 2 . 1370 . A 12 LEU CD2 . 30099 1 42 . 1 1 12 12 LEU N N 15 123.150 0.062 . 1 . 1359 . A 12 LEU N . 30099 1 43 . 1 1 13 13 ALA H H 1 8.052 0.004 . 1 . 593 . A 13 ALA H . 30099 1 44 . 1 1 13 13 ALA HA H 1 4.895 0.008 . 1 . 576 . A 13 ALA HA . 30099 1 45 . 1 1 13 13 ALA HB1 H 1 1.045 0.005 . 1 . 577 . A 13 ALA HB1 . 30099 1 46 . 1 1 13 13 ALA HB2 H 1 1.045 0.005 . 1 . 577 . A 13 ALA HB2 . 30099 1 47 . 1 1 13 13 ALA HB3 H 1 1.045 0.005 . 1 . 577 . A 13 ALA HB3 . 30099 1 48 . 1 1 13 13 ALA CA C 13 50.978 0.031 . 1 . 575 . A 13 ALA CA . 30099 1 49 . 1 1 13 13 ALA CB C 13 19.994 0.031 . 1 . 580 . A 13 ALA CB . 30099 1 50 . 1 1 13 13 ALA N N 15 122.453 0.016 . 1 . 1371 . A 13 ALA N . 30099 1 51 . 1 1 14 14 ASN H H 1 8.472 0.01 . 1 . 594 . A 14 ASN H . 30099 1 52 . 1 1 14 14 ASN HA H 1 4.816 0.009 . 1 . 578 . A 14 ASN HA . 30099 1 53 . 1 1 14 14 ASN HB2 H 1 2.582 0.007 . 2 . 579 . A 14 ASN HB2 . 30099 1 54 . 1 1 14 14 ASN HB3 H 1 2.583 0.006 . 2 . 1177 . A 14 ASN HB3 . 30099 1 55 . 1 1 14 14 ASN HD21 H 1 6.711 0.003 . 1 . 1070 . A 14 ASN HD21 . 30099 1 56 . 1 1 14 14 ASN HD22 H 1 7.204 0.002 . 1 . 1069 . A 14 ASN HD22 . 30099 1 57 . 1 1 14 14 ASN C C 13 173.534 . . 1 . 561 . A 14 ASN C . 30099 1 58 . 1 1 14 14 ASN CA C 13 51.966 0.06 . 1 . 566 . A 14 ASN CA . 30099 1 59 . 1 1 14 14 ASN CB C 13 42.120 0.022 . 1 . 1068 . A 14 ASN CB . 30099 1 60 . 1 1 14 14 ASN N N 15 118.945 0.024 . 1 . 998 . A 14 ASN N . 30099 1 61 . 1 1 14 14 ASN ND2 N 15 112.198 0.026 . 1 . 1071 . A 14 ASN ND2 . 30099 1 62 . 1 1 15 15 PHE H H 1 8.844 0.006 . 1 . 50 . A 15 PHE H . 30099 1 63 . 1 1 15 15 PHE HA H 1 5.091 0.009 . 1 . 165 . A 15 PHE HA . 30099 1 64 . 1 1 15 15 PHE HB2 H 1 3.086 0.008 . 2 . 1176 . A 15 PHE HB2 . 30099 1 65 . 1 1 15 15 PHE HB3 H 1 2.910 0.009 . 2 . 1175 . A 15 PHE HB3 . 30099 1 66 . 1 1 15 15 PHE HD1 H 1 7.342 0.005 . 3 . 1174 . A 15 PHE HD1 . 30099 1 67 . 1 1 15 15 PHE HD2 H 1 7.342 0.005 . 3 . 1174 . A 15 PHE HD2 . 30099 1 68 . 1 1 15 15 PHE C C 13 173.825 . . 1 . 562 . A 15 PHE C . 30099 1 69 . 1 1 15 15 PHE CA C 13 57.999 0.078 . 1 . 82 . A 15 PHE CA . 30099 1 70 . 1 1 15 15 PHE CB C 13 41.572 0.029 . 1 . 560 . A 15 PHE CB . 30099 1 71 . 1 1 15 15 PHE N N 15 121.092 0.05 . 1 . 51 . A 15 PHE N . 30099 1 72 . 1 1 16 16 LEU H H 1 8.345 0.006 . 1 . 60 . A 16 LEU H . 30099 1 73 . 1 1 16 16 LEU HA H 1 5.168 . . 1 . 581 . A 16 LEU HA . 30099 1 74 . 1 1 16 16 LEU HB2 H 1 1.397 0.005 . 2 . 761 . A 16 LEU HB2 . 30099 1 75 . 1 1 16 16 LEU HB3 H 1 0.967 0.009 . 2 . 760 . A 16 LEU HB3 . 30099 1 76 . 1 1 16 16 LEU HG H 1 1.204 0.003 . 1 . 764 . A 16 LEU HG . 30099 1 77 . 1 1 16 16 LEU HD11 H 1 0.504 0.004 . 2 . 762 . A 16 LEU HD11 . 30099 1 78 . 1 1 16 16 LEU HD12 H 1 0.504 0.004 . 2 . 762 . A 16 LEU HD12 . 30099 1 79 . 1 1 16 16 LEU HD13 H 1 0.504 0.004 . 2 . 762 . A 16 LEU HD13 . 30099 1 80 . 1 1 16 16 LEU HD21 H 1 0.496 0.01 . 2 . 765 . A 16 LEU HD21 . 30099 1 81 . 1 1 16 16 LEU HD22 H 1 0.496 0.01 . 2 . 765 . A 16 LEU HD22 . 30099 1 82 . 1 1 16 16 LEU HD23 H 1 0.496 0.01 . 2 . 765 . A 16 LEU HD23 . 30099 1 83 . 1 1 16 16 LEU C C 13 173.404 . . 1 . 563 . A 16 LEU C . 30099 1 84 . 1 1 16 16 LEU CA C 13 53.488 0.03 . 1 . 83 . A 16 LEU CA . 30099 1 85 . 1 1 16 16 LEU CB C 13 44.569 0.058 . 1 . 570 . A 16 LEU CB . 30099 1 86 . 1 1 16 16 LEU CG C 13 25.347 0.02 . 1 . 767 . A 16 LEU CG . 30099 1 87 . 1 1 16 16 LEU CD1 C 13 27.762 0.029 . 2 . 763 . A 16 LEU CD1 . 30099 1 88 . 1 1 16 16 LEU CD2 C 13 24.306 0.045 . 2 . 766 . A 16 LEU CD2 . 30099 1 89 . 1 1 16 16 LEU N N 15 119.630 0.039 . 1 . 61 . A 16 LEU N . 30099 1 90 . 1 1 17 17 VAL H H 1 8.582 0.006 . 1 . 556 . A 17 VAL H . 30099 1 91 . 1 1 17 17 VAL HA H 1 4.585 0.021 . 1 . 559 . A 17 VAL HA . 30099 1 92 . 1 1 17 17 VAL HB H 1 1.781 0.009 . 1 . 628 . A 17 VAL HB . 30099 1 93 . 1 1 17 17 VAL HG11 H 1 0.780 0.008 . 2 . 629 . A 17 VAL HG11 . 30099 1 94 . 1 1 17 17 VAL HG12 H 1 0.780 0.008 . 2 . 629 . A 17 VAL HG12 . 30099 1 95 . 1 1 17 17 VAL HG13 H 1 0.780 0.008 . 2 . 629 . A 17 VAL HG13 . 30099 1 96 . 1 1 17 17 VAL HG21 H 1 0.859 0.008 . 2 . 630 . A 17 VAL HG21 . 30099 1 97 . 1 1 17 17 VAL HG22 H 1 0.859 0.008 . 2 . 630 . A 17 VAL HG22 . 30099 1 98 . 1 1 17 17 VAL HG23 H 1 0.859 0.008 . 2 . 630 . A 17 VAL HG23 . 30099 1 99 . 1 1 17 17 VAL C C 13 173.816 . . 1 . 564 . A 17 VAL C . 30099 1 100 . 1 1 17 17 VAL CA C 13 60.262 0.046 . 1 . 558 . A 17 VAL CA . 30099 1 101 . 1 1 17 17 VAL CB C 13 35.180 0.061 . 1 . 569 . A 17 VAL CB . 30099 1 102 . 1 1 17 17 VAL CG1 C 13 21.472 0.017 . 2 . 646 . A 17 VAL CG1 . 30099 1 103 . 1 1 17 17 VAL CG2 C 13 21.194 0.007 . 2 . 631 . A 17 VAL CG2 . 30099 1 104 . 1 1 17 17 VAL N N 15 116.758 0.085 . 1 . 557 . A 17 VAL N . 30099 1 105 . 1 1 18 18 HIS H H 1 8.924 0.005 . 1 . 553 . A 18 HIS H . 30099 1 106 . 1 1 18 18 HIS HA H 1 5.191 0.006 . 1 . 574 . A 18 HIS HA . 30099 1 107 . 1 1 18 18 HIS HB2 H 1 2.865 0.005 . 2 . 1489 . A 18 HIS HB2 . 30099 1 108 . 1 1 18 18 HIS HB3 H 1 3.178 0.006 . 2 . 1488 . A 18 HIS HB3 . 30099 1 109 . 1 1 18 18 HIS HD2 H 1 6.885 0.009 . 1 . 1023 . A 18 HIS HD2 . 30099 1 110 . 1 1 18 18 HIS C C 13 176.232 . . 1 . 565 . A 18 HIS C . 30099 1 111 . 1 1 18 18 HIS CA C 13 55.131 0.113 . 1 . 555 . A 18 HIS CA . 30099 1 112 . 1 1 18 18 HIS CB C 13 33.944 0.069 . 1 . 1487 . A 18 HIS CB . 30099 1 113 . 1 1 18 18 HIS N N 15 128.307 0.044 . 1 . 554 . A 18 HIS N . 30099 1 114 . 1 1 19 19 SER H H 1 8.361 0.005 . 1 . 550 . A 19 SER H . 30099 1 115 . 1 1 19 19 SER HA H 1 3.921 0.003 . 1 . 1376 . A 19 SER HA . 30099 1 116 . 1 1 19 19 SER HB2 H 1 3.777 0.017 . 1 . 1379 . A 19 SER HB2 . 30099 1 117 . 1 1 19 19 SER HB3 H 1 3.777 0.017 . 1 . 1378 . A 19 SER HB3 . 30099 1 118 . 1 1 19 19 SER CA C 13 60.382 0.111 . 1 . 552 . A 19 SER CA . 30099 1 119 . 1 1 19 19 SER CB C 13 62.338 0.047 . 1 . 1377 . A 19 SER CB . 30099 1 120 . 1 1 19 19 SER N N 15 121.988 0.035 . 1 . 551 . A 19 SER N . 30099 1 121 . 1 1 20 20 SER C C 13 174.715 . . 1 . 1031 . A 20 SER C . 30099 1 122 . 1 1 21 21 ASN H H 1 8.254 0.01 . 1 . 104 . A 21 ASN H . 30099 1 123 . 1 1 21 21 ASN C C 13 173.629 . . 1 . 535 . A 21 ASN C . 30099 1 124 . 1 1 21 21 ASN CA C 13 53.115 0.005 . 1 . 1032 . A 21 ASN CA . 30099 1 125 . 1 1 21 21 ASN CB C 13 38.633 . . 1 . 1033 . A 21 ASN CB . 30099 1 126 . 1 1 21 21 ASN N N 15 118.657 0.066 . 1 . 105 . A 21 ASN N . 30099 1 127 . 1 1 22 22 ASN H H 1 7.651 0.003 . 1 . 96 . A 22 ASN H . 30099 1 128 . 1 1 22 22 ASN HA H 1 4.287 0.0 . 1 . 1283 . A 22 ASN HA . 30099 1 129 . 1 1 22 22 ASN HB2 H 1 2.527 0.006 . 1 . 1178 . A 22 ASN HB2 . 30099 1 130 . 1 1 22 22 ASN HB3 H 1 2.527 0.006 . 1 . 1179 . A 22 ASN HB3 . 30099 1 131 . 1 1 22 22 ASN C C 13 173.705 . . 1 . 597 . A 22 ASN C . 30099 1 132 . 1 1 22 22 ASN CA C 13 53.065 0.071 . 1 . 116 . A 22 ASN CA . 30099 1 133 . 1 1 22 22 ASN CB C 13 39.526 0.065 . 1 . 596 . A 22 ASN CB . 30099 1 134 . 1 1 22 22 ASN N N 15 116.780 0.048 . 1 . 97 . A 22 ASN N . 30099 1 135 . 1 1 23 23 PHE H H 1 8.809 0.008 . 1 . 2 . A 23 PHE H . 30099 1 136 . 1 1 23 23 PHE HA H 1 5.102 0.003 . 1 . 502 . A 23 PHE HA . 30099 1 137 . 1 1 23 23 PHE HB2 H 1 3.077 0.01 . 2 . 1182 . A 23 PHE HB2 . 30099 1 138 . 1 1 23 23 PHE HB3 H 1 3.089 0.01 . 2 . 503 . A 23 PHE HB3 . 30099 1 139 . 1 1 23 23 PHE HD1 H 1 7.273 0.004 . 3 . 1180 . A 23 PHE HD1 . 30099 1 140 . 1 1 23 23 PHE HD2 H 1 7.273 0.004 . 3 . 1180 . A 23 PHE HD2 . 30099 1 141 . 1 1 23 23 PHE C C 13 175.312 . . 1 . 536 . A 23 PHE C . 30099 1 142 . 1 1 23 23 PHE CA C 13 58.086 0.068 . 1 . 95 . A 23 PHE CA . 30099 1 143 . 1 1 23 23 PHE CB C 13 41.577 0.024 . 1 . 1181 . A 23 PHE CB . 30099 1 144 . 1 1 23 23 PHE N N 15 123.706 0.095 . 1 . 3 . A 23 PHE N . 30099 1 145 . 1 1 24 24 GLY H H 1 8.431 0.005 . 1 . 28 . A 24 GLY H . 30099 1 146 . 1 1 24 24 GLY HA2 H 1 3.447 0.012 . 2 . 585 . A 24 GLY HA2 . 30099 1 147 . 1 1 24 24 GLY HA3 H 1 4.469 0.012 . 2 . 504 . A 24 GLY HA3 . 30099 1 148 . 1 1 24 24 GLY C C 13 169.704 . . 1 . 537 . A 24 GLY C . 30099 1 149 . 1 1 24 24 GLY CA C 13 45.568 0.041 . 1 . 89 . A 24 GLY CA . 30099 1 150 . 1 1 24 24 GLY N N 15 111.092 0.05 . 1 . 29 . A 24 GLY N . 30099 1 151 . 1 1 25 25 ALA H H 1 8.492 0.007 . 1 . 4 . A 25 ALA H . 30099 1 152 . 1 1 25 25 ALA HA H 1 5.177 0.006 . 1 . 484 . A 25 ALA HA . 30099 1 153 . 1 1 25 25 ALA HB1 H 1 1.124 0.006 . 1 . 506 . A 25 ALA HB1 . 30099 1 154 . 1 1 25 25 ALA HB2 H 1 1.124 0.006 . 1 . 506 . A 25 ALA HB2 . 30099 1 155 . 1 1 25 25 ALA HB3 H 1 1.124 0.006 . 1 . 506 . A 25 ALA HB3 . 30099 1 156 . 1 1 25 25 ALA C C 13 174.375 . . 1 . 538 . A 25 ALA C . 30099 1 157 . 1 1 25 25 ALA CA C 13 50.067 0.035 . 1 . 85 . A 25 ALA CA . 30099 1 158 . 1 1 25 25 ALA CB C 13 23.264 0.061 . 1 . 573 . A 25 ALA CB . 30099 1 159 . 1 1 25 25 ALA N N 15 119.105 0.042 . 1 . 5 . A 25 ALA N . 30099 1 160 . 1 1 26 26 ILE H H 1 8.488 0.006 . 1 . 20 . A 26 ILE H . 30099 1 161 . 1 1 26 26 ILE HA H 1 4.710 0.003 . 1 . 583 . A 26 ILE HA . 30099 1 162 . 1 1 26 26 ILE HB H 1 1.452 0.007 . 1 . 582 . A 26 ILE HB . 30099 1 163 . 1 1 26 26 ILE HG12 H 1 1.287 0.004 . 2 . 768 . A 26 ILE HG12 . 30099 1 164 . 1 1 26 26 ILE HG13 H 1 0.828 0.004 . 2 . 773 . A 26 ILE HG13 . 30099 1 165 . 1 1 26 26 ILE HG21 H 1 0.832 0.004 . 1 . 772 . A 26 ILE HG21 . 30099 1 166 . 1 1 26 26 ILE HG22 H 1 0.832 0.004 . 1 . 772 . A 26 ILE HG22 . 30099 1 167 . 1 1 26 26 ILE HG23 H 1 0.832 0.004 . 1 . 772 . A 26 ILE HG23 . 30099 1 168 . 1 1 26 26 ILE HD11 H 1 0.690 0.003 . 1 . 774 . A 26 ILE HD11 . 30099 1 169 . 1 1 26 26 ILE HD12 H 1 0.690 0.003 . 1 . 774 . A 26 ILE HD12 . 30099 1 170 . 1 1 26 26 ILE HD13 H 1 0.690 0.003 . 1 . 774 . A 26 ILE HD13 . 30099 1 171 . 1 1 26 26 ILE C C 13 174.300 . . 1 . 539 . A 26 ILE C . 30099 1 172 . 1 1 26 26 ILE CA C 13 58.747 0.042 . 1 . 505 . A 26 ILE CA . 30099 1 173 . 1 1 26 26 ILE CB C 13 41.831 0.056 . 1 . 572 . A 26 ILE CB . 30099 1 174 . 1 1 26 26 ILE CG1 C 13 28.329 0.039 . 1 . 769 . A 26 ILE CG1 . 30099 1 175 . 1 1 26 26 ILE CG2 C 13 16.273 0.022 . 1 . 770 . A 26 ILE CG2 . 30099 1 176 . 1 1 26 26 ILE CD1 C 13 14.305 0.037 . 1 . 775 . A 26 ILE CD1 . 30099 1 177 . 1 1 26 26 ILE N N 15 117.210 0.051 . 1 . 21 . A 26 ILE N . 30099 1 178 . 1 1 27 27 LEU H H 1 8.724 0.006 . 1 . 47 . A 27 LEU H . 30099 1 179 . 1 1 27 27 LEU HA H 1 4.903 0.005 . 1 . 584 . A 27 LEU HA . 30099 1 180 . 1 1 27 27 LEU HB2 H 1 1.419 0.012 . 2 . 625 . A 27 LEU HB2 . 30099 1 181 . 1 1 27 27 LEU HB3 H 1 1.538 0.007 . 2 . 624 . A 27 LEU HB3 . 30099 1 182 . 1 1 27 27 LEU HG H 1 1.506 0.012 . 1 . 791 . A 27 LEU HG . 30099 1 183 . 1 1 27 27 LEU HD11 H 1 0.680 0.006 . 2 . 627 . A 27 LEU HD11 . 30099 1 184 . 1 1 27 27 LEU HD12 H 1 0.680 0.006 . 2 . 627 . A 27 LEU HD12 . 30099 1 185 . 1 1 27 27 LEU HD13 H 1 0.680 0.006 . 2 . 627 . A 27 LEU HD13 . 30099 1 186 . 1 1 27 27 LEU HD21 H 1 0.794 0.007 . 2 . 626 . A 27 LEU HD21 . 30099 1 187 . 1 1 27 27 LEU HD22 H 1 0.794 0.007 . 2 . 626 . A 27 LEU HD22 . 30099 1 188 . 1 1 27 27 LEU HD23 H 1 0.794 0.007 . 2 . 626 . A 27 LEU HD23 . 30099 1 189 . 1 1 27 27 LEU C C 13 176.596 . . 1 . 540 . A 27 LEU C . 30099 1 190 . 1 1 27 27 LEU CA C 13 53.500 0.076 . 1 . 86 . A 27 LEU CA . 30099 1 191 . 1 1 27 27 LEU CB C 13 42.612 0.026 . 1 . 145 . A 27 LEU CB . 30099 1 192 . 1 1 27 27 LEU CG C 13 26.775 0.036 . 1 . 788 . A 27 LEU CG . 30099 1 193 . 1 1 27 27 LEU CD1 C 13 24.004 0.047 . 2 . 789 . A 27 LEU CD1 . 30099 1 194 . 1 1 27 27 LEU CD2 C 13 24.995 0.015 . 2 . 790 . A 27 LEU CD2 . 30099 1 195 . 1 1 27 27 LEU N N 15 128.187 0.046 . 1 . 48 . A 27 LEU N . 30099 1 196 . 1 1 28 28 SER H H 1 8.799 0.007 . 1 . 69 . A 28 SER H . 30099 1 197 . 1 1 28 28 SER HA H 1 4.581 0.005 . 1 . 166 . A 28 SER HA . 30099 1 198 . 1 1 28 28 SER HB2 H 1 3.780 0.02 . 2 . 508 . A 28 SER HB2 . 30099 1 199 . 1 1 28 28 SER HB3 H 1 3.798 0.03 . 2 . 507 . A 28 SER HB3 . 30099 1 200 . 1 1 28 28 SER C C 13 173.941 . . 1 . 541 . A 28 SER C . 30099 1 201 . 1 1 28 28 SER CA C 13 57.860 0.115 . 1 . 84 . A 28 SER CA . 30099 1 202 . 1 1 28 28 SER CB C 13 64.845 0.045 . 1 . 146 . A 28 SER CB . 30099 1 203 . 1 1 28 28 SER N N 15 119.334 0.048 . 1 . 70 . A 28 SER N . 30099 1 204 . 1 1 29 29 SER H H 1 8.612 0.004 . 1 . 12 . A 29 SER H . 30099 1 205 . 1 1 29 29 SER HA H 1 4.719 0.008 . 1 . 485 . A 29 SER HA . 30099 1 206 . 1 1 29 29 SER HB2 H 1 3.821 0.011 . 2 . 510 . A 29 SER HB2 . 30099 1 207 . 1 1 29 29 SER HB3 H 1 3.851 0.02 . 2 . 509 . A 29 SER HB3 . 30099 1 208 . 1 1 29 29 SER C C 13 174.618 . . 1 . 542 . A 29 SER C . 30099 1 209 . 1 1 29 29 SER CA C 13 58.173 0.094 . 1 . 87 . A 29 SER CA . 30099 1 210 . 1 1 29 29 SER CB C 13 64.165 0.034 . 1 . 124 . A 29 SER CB . 30099 1 211 . 1 1 29 29 SER N N 15 117.799 0.061 . 1 . 13 . A 29 SER N . 30099 1 212 . 1 1 30 30 THR H H 1 8.296 0.003 . 1 . 30 . A 30 THR H . 30099 1 213 . 1 1 30 30 THR HA H 1 4.358 0.007 . 1 . 156 . A 30 THR HA . 30099 1 214 . 1 1 30 30 THR HB H 1 4.178 0.002 . 1 . 511 . A 30 THR HB . 30099 1 215 . 1 1 30 30 THR HG21 H 1 1.132 0.003 . 1 . 512 . A 30 THR HG21 . 30099 1 216 . 1 1 30 30 THR HG22 H 1 1.132 0.003 . 1 . 512 . A 30 THR HG22 . 30099 1 217 . 1 1 30 30 THR HG23 H 1 1.132 0.003 . 1 . 512 . A 30 THR HG23 . 30099 1 218 . 1 1 30 30 THR C C 13 173.983 . . 1 . 543 . A 30 THR C . 30099 1 219 . 1 1 30 30 THR CA C 13 61.703 0.08 . 1 . 88 . A 30 THR CA . 30099 1 220 . 1 1 30 30 THR CB C 13 69.826 0.044 . 1 . 123 . A 30 THR CB . 30099 1 221 . 1 1 30 30 THR CG2 C 13 21.653 0.01 . 1 . 1380 . A 30 THR CG2 . 30099 1 222 . 1 1 30 30 THR N N 15 115.727 0.03 . 1 . 31 . A 30 THR N . 30099 1 223 . 2 2 25 25 GLU H H 1 8.205 0.006 . 1 . 740 . B 15 GLU H . 30099 1 224 . 2 2 25 25 GLU HA H 1 4.328 0.006 . 1 . 744 . B 15 GLU HA . 30099 1 225 . 2 2 25 25 GLU HB2 H 1 1.791 0.003 . 2 . 834 . B 15 GLU HB2 . 30099 1 226 . 2 2 25 25 GLU HB3 H 1 1.867 0.002 . 2 . 833 . B 15 GLU HB3 . 30099 1 227 . 2 2 25 25 GLU HG2 H 1 2.155 0.004 . 2 . 835 . B 15 GLU HG2 . 30099 1 228 . 2 2 25 25 GLU HG3 H 1 2.086 0.004 . 2 . 836 . B 15 GLU HG3 . 30099 1 229 . 2 2 25 25 GLU CA C 13 56.014 0.023 . 1 . 743 . B 15 GLU CA . 30099 1 230 . 2 2 25 25 GLU CB C 13 31.460 0.001 . 1 . 742 . B 15 GLU CB . 30099 1 231 . 2 2 25 25 GLU CG C 13 36.083 0.004 . 1 . 837 . B 15 GLU CG . 30099 1 232 . 2 2 25 25 GLU N N 15 119.608 0.027 . 1 . 741 . B 15 GLU N . 30099 1 233 . 2 2 26 26 ILE H H 1 8.096 0.009 . 1 . 242 . B 16 ILE H . 30099 1 234 . 2 2 26 26 ILE HA H 1 4.357 0.009 . 1 . 620 . B 16 ILE HA . 30099 1 235 . 2 2 26 26 ILE HB H 1 1.471 0.005 . 1 . 621 . B 16 ILE HB . 30099 1 236 . 2 2 26 26 ILE HG12 H 1 0.823 0.008 . 1 . 784 . B 16 ILE HG12 . 30099 1 237 . 2 2 26 26 ILE HG21 H 1 0.284 0.006 . 1 . 783 . B 16 ILE HG21 . 30099 1 238 . 2 2 26 26 ILE HG22 H 1 0.284 0.006 . 1 . 783 . B 16 ILE HG22 . 30099 1 239 . 2 2 26 26 ILE HG23 H 1 0.284 0.006 . 1 . 783 . B 16 ILE HG23 . 30099 1 240 . 2 2 26 26 ILE HD11 H 1 0.817 0.01 . 1 . 787 . B 16 ILE HD11 . 30099 1 241 . 2 2 26 26 ILE HD12 H 1 0.817 0.01 . 1 . 787 . B 16 ILE HD12 . 30099 1 242 . 2 2 26 26 ILE HD13 H 1 0.817 0.01 . 1 . 787 . B 16 ILE HD13 . 30099 1 243 . 2 2 26 26 ILE CA C 13 60.970 0.093 . 1 . 619 . B 16 ILE CA . 30099 1 244 . 2 2 26 26 ILE CB C 13 40.266 0.019 . 1 . 618 . B 16 ILE CB . 30099 1 245 . 2 2 26 26 ILE CG1 C 13 28.627 0.0 . 1 . 782 . B 16 ILE CG1 . 30099 1 246 . 2 2 26 26 ILE CG2 C 13 18.823 0.014 . 1 . 785 . B 16 ILE CG2 . 30099 1 247 . 2 2 26 26 ILE CD1 C 13 13.711 0.023 . 1 . 786 . B 16 ILE CD1 . 30099 1 248 . 2 2 26 26 ILE N N 15 121.439 0.054 . 1 . 243 . B 16 ILE N . 30099 1 249 . 2 2 27 27 VAL H H 1 8.671 0.007 . 1 . 237 . B 17 VAL H . 30099 1 250 . 2 2 27 27 VAL HA H 1 4.203 0.009 . 1 . 622 . B 17 VAL HA . 30099 1 251 . 2 2 27 27 VAL HB H 1 1.919 0.007 . 1 . 623 . B 17 VAL HB . 30099 1 252 . 2 2 27 27 VAL HG11 H 1 0.750 0.006 . 2 . 648 . B 17 VAL HG11 . 30099 1 253 . 2 2 27 27 VAL HG12 H 1 0.750 0.006 . 2 . 648 . B 17 VAL HG12 . 30099 1 254 . 2 2 27 27 VAL HG13 H 1 0.750 0.006 . 2 . 648 . B 17 VAL HG13 . 30099 1 255 . 2 2 27 27 VAL HG21 H 1 0.846 0.005 . 2 . 647 . B 17 VAL HG21 . 30099 1 256 . 2 2 27 27 VAL HG22 H 1 0.846 0.005 . 2 . 647 . B 17 VAL HG22 . 30099 1 257 . 2 2 27 27 VAL HG23 H 1 0.846 0.005 . 2 . 647 . B 17 VAL HG23 . 30099 1 258 . 2 2 27 27 VAL CA C 13 61.334 0.027 . 1 . 477 . B 17 VAL CA . 30099 1 259 . 2 2 27 27 VAL CB C 13 33.537 0.039 . 1 . 476 . B 17 VAL CB . 30099 1 260 . 2 2 27 27 VAL CG1 C 13 21.049 0.051 . 2 . 793 . B 17 VAL CG1 . 30099 1 261 . 2 2 27 27 VAL CG2 C 13 21.490 0.039 . 2 . 792 . B 17 VAL CG2 . 30099 1 262 . 2 2 27 27 VAL N N 15 128.271 0.116 . 1 . 238 . B 17 VAL N . 30099 1 263 . 2 2 28 28 TYR H H 1 8.476 0.01 . 1 . 262 . B 18 TYR H . 30099 1 264 . 2 2 28 28 TYR HA H 1 4.526 0.014 . 1 . 1104 . B 18 TYR HA . 30099 1 265 . 2 2 28 28 TYR HB2 H 1 2.781 0.003 . 2 . 1026 . B 18 TYR HB2 . 30099 1 266 . 2 2 28 28 TYR HB3 H 1 3.032 0.002 . 2 . 1028 . B 18 TYR HB3 . 30099 1 267 . 2 2 28 28 TYR HD1 H 1 7.033 0.009 . 3 . 1020 . B 18 TYR HD1 . 30099 1 268 . 2 2 28 28 TYR HD2 H 1 7.033 0.009 . 3 . 1020 . B 18 TYR HD2 . 30099 1 269 . 2 2 28 28 TYR HE1 H 1 6.579 0.005 . 3 . 1019 . B 18 TYR HE1 . 30099 1 270 . 2 2 28 28 TYR HE2 H 1 6.579 0.005 . 3 . 1019 . B 18 TYR HE2 . 30099 1 271 . 2 2 28 28 TYR CA C 13 58.067 0.052 . 1 . 467 . B 18 TYR CA . 30099 1 272 . 2 2 28 28 TYR CB C 13 39.528 0.043 . 1 . 1027 . B 18 TYR CB . 30099 1 273 . 2 2 28 28 TYR N N 15 127.038 0.119 . 1 . 263 . B 18 TYR N . 30099 1 274 . 2 2 29 29 LEU H H 1 8.128 0.011 . 1 . 999 . B 19 LEU H . 30099 1 275 . 2 2 29 29 LEU HA H 1 4.820 0.001 . 1 . 1040 . B 19 LEU HA . 30099 1 276 . 2 2 29 29 LEU HB2 H 1 1.472 0.012 . 2 . 1041 . B 19 LEU HB2 . 30099 1 277 . 2 2 29 29 LEU HB3 H 1 1.444 0.009 . 2 . 1037 . B 19 LEU HB3 . 30099 1 278 . 2 2 29 29 LEU HG H 1 1.361 0.022 . 1 . 946 . B 19 LEU HG . 30099 1 279 . 2 2 29 29 LEU HD11 H 1 0.521 0.01 . 2 . 1049 . B 19 LEU HD11 . 30099 1 280 . 2 2 29 29 LEU HD12 H 1 0.521 0.01 . 2 . 1049 . B 19 LEU HD12 . 30099 1 281 . 2 2 29 29 LEU HD13 H 1 0.521 0.01 . 2 . 1049 . B 19 LEU HD13 . 30099 1 282 . 2 2 29 29 LEU HD21 H 1 0.519 0.011 . 2 . 1043 . B 19 LEU HD21 . 30099 1 283 . 2 2 29 29 LEU HD22 H 1 0.519 0.011 . 2 . 1043 . B 19 LEU HD22 . 30099 1 284 . 2 2 29 29 LEU HD23 H 1 0.519 0.011 . 2 . 1043 . B 19 LEU HD23 . 30099 1 285 . 2 2 29 29 LEU CA C 13 52.077 0.021 . 1 . 1039 . B 19 LEU CA . 30099 1 286 . 2 2 29 29 LEU CB C 13 42.938 0.034 . 1 . 943 . B 19 LEU CB . 30099 1 287 . 2 2 29 29 LEU CG C 13 25.679 0.059 . 1 . 944 . B 19 LEU CG . 30099 1 288 . 2 2 29 29 LEU CD1 C 13 25.887 0.008 . 2 . 1051 . B 19 LEU CD1 . 30099 1 289 . 2 2 29 29 LEU CD2 C 13 23.060 0.037 . 2 . 1044 . B 19 LEU CD2 . 30099 1 290 . 2 2 29 29 LEU N N 15 120.767 0.026 . 1 . 1000 . B 19 LEU N . 30099 1 291 . 2 2 30 30 PRO HA H 1 4.594 0.013 . 1 . 1468 . B 20 PRO HA . 30099 1 292 . 2 2 30 30 PRO HB3 H 1 2.238 0.024 . 1 . 1486 . B 20 PRO HB3 . 30099 1 293 . 2 2 30 30 PRO HG2 H 1 1.866 0.042 . 2 . 1479 . B 20 PRO HG2 . 30099 1 294 . 2 2 30 30 PRO HG3 H 1 1.827 0.018 . 2 . 1480 . B 20 PRO HG3 . 30099 1 295 . 2 2 30 30 PRO HD2 H 1 3.336 0.007 . 2 . 1476 . B 20 PRO HD2 . 30099 1 296 . 2 2 30 30 PRO HD3 H 1 3.703 0.004 . 2 . 1473 . B 20 PRO HD3 . 30099 1 297 . 2 2 30 30 PRO CA C 13 64.695 0.126 . 1 . 1034 . B 20 PRO CA . 30099 1 298 . 2 2 30 30 PRO CB C 13 32.745 0.0 . 1 . 1485 . B 20 PRO CB . 30099 1 299 . 2 2 30 30 PRO CG C 13 27.238 0.072 . 1 . 1481 . B 20 PRO CG . 30099 1 300 . 2 2 30 30 PRO CD C 13 50.922 0.09 . 1 . 1474 . B 20 PRO CD . 30099 1 301 . 2 2 31 31 ASN H H 1 8.771 0.007 . 1 . 362 . B 21 ASN H . 30099 1 302 . 2 2 31 31 ASN HA H 1 4.928 0.01 . 1 . 1106 . B 21 ASN HA . 30099 1 303 . 2 2 31 31 ASN HB2 H 1 2.724 0.019 . 2 . 1324 . B 21 ASN HB2 . 30099 1 304 . 2 2 31 31 ASN HB3 H 1 2.914 0.01 . 2 . 1327 . B 21 ASN HB3 . 30099 1 305 . 2 2 31 31 ASN CA C 13 52.658 0.022 . 1 . 691 . B 21 ASN CA . 30099 1 306 . 2 2 31 31 ASN CB C 13 38.804 0.019 . 1 . 692 . B 21 ASN CB . 30099 1 307 . 2 2 31 31 ASN N N 15 113.297 0.068 . 1 . 363 . B 21 ASN N . 30099 1 308 . 2 2 32 32 LEU H H 1 6.931 0.015 . 1 . 304 . B 22 LEU H . 30099 1 309 . 2 2 32 32 LEU HA H 1 4.357 0.01 . 1 . 757 . B 22 LEU HA . 30099 1 310 . 2 2 32 32 LEU HB2 H 1 1.600 0.012 . 2 . 759 . B 22 LEU HB2 . 30099 1 311 . 2 2 32 32 LEU HB3 H 1 1.597 0.013 . 2 . 949 . B 22 LEU HB3 . 30099 1 312 . 2 2 32 32 LEU HG H 1 1.651 0.023 . 1 . 953 . B 22 LEU HG . 30099 1 313 . 2 2 32 32 LEU HD11 H 1 0.783 0.008 . 2 . 957 . B 22 LEU HD11 . 30099 1 314 . 2 2 32 32 LEU HD12 H 1 0.783 0.008 . 2 . 957 . B 22 LEU HD12 . 30099 1 315 . 2 2 32 32 LEU HD13 H 1 0.783 0.008 . 2 . 957 . B 22 LEU HD13 . 30099 1 316 . 2 2 32 32 LEU HD21 H 1 0.677 0.005 . 2 . 961 . B 22 LEU HD21 . 30099 1 317 . 2 2 32 32 LEU HD22 H 1 0.677 0.005 . 2 . 961 . B 22 LEU HD22 . 30099 1 318 . 2 2 32 32 LEU HD23 H 1 0.677 0.005 . 2 . 961 . B 22 LEU HD23 . 30099 1 319 . 2 2 32 32 LEU CA C 13 54.693 0.05 . 1 . 693 . B 22 LEU CA . 30099 1 320 . 2 2 32 32 LEU CB C 13 42.364 0.037 . 1 . 694 . B 22 LEU CB . 30099 1 321 . 2 2 32 32 LEU CG C 13 28.139 0.088 . 1 . 952 . B 22 LEU CG . 30099 1 322 . 2 2 32 32 LEU CD1 C 13 25.534 . . 2 . 956 . B 22 LEU CD1 . 30099 1 323 . 2 2 32 32 LEU CD2 C 13 22.869 0.026 . 2 . 960 . B 22 LEU CD2 . 30099 1 324 . 2 2 32 32 LEU N N 15 120.437 0.079 . 1 . 305 . B 22 LEU N . 30099 1 325 . 2 2 33 33 ASN H H 1 8.847 0.007 . 1 . 388 . B 23 ASN H . 30099 1 326 . 2 2 33 33 ASN HA H 1 4.750 0.023 . 1 . 1108 . B 23 ASN HA . 30099 1 327 . 2 2 33 33 ASN HB2 H 1 3.097 0.012 . 2 . 1319 . B 23 ASN HB2 . 30099 1 328 . 2 2 33 33 ASN HB3 H 1 2.739 0.007 . 2 . 1317 . B 23 ASN HB3 . 30099 1 329 . 2 2 33 33 ASN HD21 H 1 7.624 0.011 . 1 . 1320 . B 23 ASN HD21 . 30099 1 330 . 2 2 33 33 ASN HD22 H 1 7.167 0.004 . 1 . 1323 . B 23 ASN HD22 . 30099 1 331 . 2 2 33 33 ASN CA C 13 51.358 0.002 . 1 . 695 . B 23 ASN CA . 30099 1 332 . 2 2 33 33 ASN CB C 13 36.911 0.039 . 1 . 696 . B 23 ASN CB . 30099 1 333 . 2 2 33 33 ASN N N 15 121.816 0.061 . 1 . 389 . B 23 ASN N . 30099 1 334 . 2 2 34 34 PRO HA H 1 3.695 0.012 . 1 . 886 . B 24 PRO HA . 30099 1 335 . 2 2 34 34 PRO HB2 H 1 1.118 0.007 . 2 . 889 . B 24 PRO HB2 . 30099 1 336 . 2 2 34 34 PRO HB3 H 1 1.105 0.015 . 2 . 888 . B 24 PRO HB3 . 30099 1 337 . 2 2 34 34 PRO HG2 H 1 1.276 0.005 . 2 . 894 . B 24 PRO HG2 . 30099 1 338 . 2 2 34 34 PRO HG3 H 1 1.534 0.006 . 2 . 895 . B 24 PRO HG3 . 30099 1 339 . 2 2 34 34 PRO HD2 H 1 3.268 0.014 . 2 . 901 . B 24 PRO HD2 . 30099 1 340 . 2 2 34 34 PRO HD3 H 1 3.486 0.008 . 2 . 900 . B 24 PRO HD3 . 30099 1 341 . 2 2 34 34 PRO CA C 13 66.089 0.086 . 1 . 885 . B 24 PRO CA . 30099 1 342 . 2 2 34 34 PRO CB C 13 31.545 0.026 . 1 . 887 . B 24 PRO CB . 30099 1 343 . 2 2 34 34 PRO CG C 13 27.757 0.002 . 1 . 893 . B 24 PRO CG . 30099 1 344 . 2 2 34 34 PRO CD C 13 49.512 0.023 . 1 . 898 . B 24 PRO CD . 30099 1 345 . 2 2 35 35 ASP H H 1 7.874 0.012 . 1 . 228 . B 25 ASP H . 30099 1 346 . 2 2 35 35 ASP HA H 1 4.436 0.006 . 1 . 1109 . B 25 ASP HA . 30099 1 347 . 2 2 35 35 ASP HB2 H 1 2.675 0.011 . 1 . 1396 . B 25 ASP HB2 . 30099 1 348 . 2 2 35 35 ASP HB3 H 1 2.675 0.011 . 1 . 1395 . B 25 ASP HB3 . 30099 1 349 . 2 2 35 35 ASP CA C 13 57.662 0.07 . 1 . 464 . B 25 ASP CA . 30099 1 350 . 2 2 35 35 ASP CB C 13 40.003 0.087 . 1 . 1393 . B 25 ASP CB . 30099 1 351 . 2 2 35 35 ASP N N 15 116.588 0.047 . 1 . 229 . B 25 ASP N . 30099 1 352 . 2 2 36 36 GLN H H 1 8.281 0.006 . 1 . 1125 . B 26 GLN H . 30099 1 353 . 2 2 36 36 GLN HA H 1 4.049 0.0 . 1 . 1450 . B 26 GLN HA . 30099 1 354 . 2 2 36 36 GLN HB2 H 1 1.703 0.004 . 2 . 1457 . B 26 GLN HB2 . 30099 1 355 . 2 2 36 36 GLN HB3 H 1 2.446 0.004 . 2 . 1458 . B 26 GLN HB3 . 30099 1 356 . 2 2 36 36 GLN HG2 H 1 2.623 0.013 . 2 . 1449 . B 26 GLN HG2 . 30099 1 357 . 2 2 36 36 GLN HG3 H 1 2.312 0.032 . 2 . 1452 . B 26 GLN HG3 . 30099 1 358 . 2 2 36 36 GLN CA C 13 58.295 0.068 . 1 . 1128 . B 26 GLN CA . 30099 1 359 . 2 2 36 36 GLN CB C 13 28.353 0.017 . 1 . 1454 . B 26 GLN CB . 30099 1 360 . 2 2 36 36 GLN CG C 13 34.112 0.034 . 1 . 1446 . B 26 GLN CG . 30099 1 361 . 2 2 36 36 GLN N N 15 116.619 0.021 . 1 . 1124 . B 26 GLN N . 30099 1 362 . 2 2 37 37 LEU H H 1 8.581 0.007 . 1 . 306 . B 27 LEU H . 30099 1 363 . 2 2 37 37 LEU HA H 1 4.034 0.005 . 1 . 907 . B 27 LEU HA . 30099 1 364 . 2 2 37 37 LEU HB2 H 1 1.193 0.01 . 2 . 848 . B 27 LEU HB2 . 30099 1 365 . 2 2 37 37 LEU HB3 H 1 1.664 0.006 . 2 . 847 . B 27 LEU HB3 . 30099 1 366 . 2 2 37 37 LEU HG H 1 1.523 0.007 . 1 . 850 . B 27 LEU HG . 30099 1 367 . 2 2 37 37 LEU HD11 H 1 0.845 0.007 . 2 . 853 . B 27 LEU HD11 . 30099 1 368 . 2 2 37 37 LEU HD12 H 1 0.845 0.007 . 2 . 853 . B 27 LEU HD12 . 30099 1 369 . 2 2 37 37 LEU HD13 H 1 0.845 0.007 . 2 . 853 . B 27 LEU HD13 . 30099 1 370 . 2 2 37 37 LEU HD21 H 1 0.807 0.013 . 2 . 852 . B 27 LEU HD21 . 30099 1 371 . 2 2 37 37 LEU HD22 H 1 0.807 0.013 . 2 . 852 . B 27 LEU HD22 . 30099 1 372 . 2 2 37 37 LEU HD23 H 1 0.807 0.013 . 2 . 852 . B 27 LEU HD23 . 30099 1 373 . 2 2 37 37 LEU CA C 13 58.167 0.023 . 1 . 906 . B 27 LEU CA . 30099 1 374 . 2 2 37 37 LEU CB C 13 42.265 0.041 . 1 . 846 . B 27 LEU CB . 30099 1 375 . 2 2 37 37 LEU CG C 13 27.139 0.033 . 1 . 849 . B 27 LEU CG . 30099 1 376 . 2 2 37 37 LEU CD1 C 13 25.071 0.03 . 2 . 854 . B 27 LEU CD1 . 30099 1 377 . 2 2 37 37 LEU CD2 C 13 25.467 0.04 . 2 . 851 . B 27 LEU CD2 . 30099 1 378 . 2 2 37 37 LEU N N 15 121.171 0.048 . 1 . 307 . B 27 LEU N . 30099 1 379 . 2 2 39 39 ALA H H 1 8.032 0.006 . 1 . 291 . B 29 ALA H . 30099 1 380 . 2 2 39 39 ALA HA H 1 4.221 0.012 . 1 . 981 . B 29 ALA HA . 30099 1 381 . 2 2 39 39 ALA HB1 H 1 1.481 0.006 . 1 . 980 . B 29 ALA HB1 . 30099 1 382 . 2 2 39 39 ALA HB2 H 1 1.481 0.006 . 1 . 980 . B 29 ALA HB2 . 30099 1 383 . 2 2 39 39 ALA HB3 H 1 1.481 0.006 . 1 . 980 . B 29 ALA HB3 . 30099 1 384 . 2 2 39 39 ALA CA C 13 55.512 0.004 . 1 . 982 . B 29 ALA CA . 30099 1 385 . 2 2 39 39 ALA CB C 13 17.714 0.003 . 1 . 985 . B 29 ALA CB . 30099 1 386 . 2 2 39 39 ALA N N 15 122.258 0.039 . 1 . 292 . B 29 ALA N . 30099 1 387 . 2 2 40 40 PHE H H 1 7.790 0.006 . 1 . 904 . B 30 PHE H . 30099 1 388 . 2 2 40 40 PHE HA H 1 4.484 0.004 . 1 . 988 . B 30 PHE HA . 30099 1 389 . 2 2 40 40 PHE HB2 H 1 3.219 0.004 . 2 . 995 . B 30 PHE HB2 . 30099 1 390 . 2 2 40 40 PHE HB3 H 1 3.219 0.004 . 2 . 994 . B 30 PHE HB3 . 30099 1 391 . 2 2 40 40 PHE HD1 H 1 7.157 0.003 . 3 . 989 . B 30 PHE HD1 . 30099 1 392 . 2 2 40 40 PHE HD2 H 1 7.157 0.003 . 3 . 989 . B 30 PHE HD2 . 30099 1 393 . 2 2 40 40 PHE CA C 13 61.082 0.045 . 1 . 987 . B 30 PHE CA . 30099 1 394 . 2 2 40 40 PHE CB C 13 38.591 0.004 . 1 . 993 . B 30 PHE CB . 30099 1 395 . 2 2 40 40 PHE N N 15 120.027 0.0 . 1 . 905 . B 30 PHE N . 30099 1 396 . 2 2 41 41 ILE H H 1 8.297 0.012 . 1 . 873 . B 31 ILE H . 30099 1 397 . 2 2 41 41 ILE HA H 1 3.297 0.015 . 1 . 882 . B 31 ILE HA . 30099 1 398 . 2 2 41 41 ILE HB H 1 1.752 0.008 . 1 . 884 . B 31 ILE HB . 30099 1 399 . 2 2 41 41 ILE HG12 H 1 0.459 0.004 . 2 . 880 . B 31 ILE HG12 . 30099 1 400 . 2 2 41 41 ILE HG13 H 1 1.303 0.003 . 2 . 879 . B 31 ILE HG13 . 30099 1 401 . 2 2 41 41 ILE HG21 H 1 0.529 0.006 . 1 . 877 . B 31 ILE HG21 . 30099 1 402 . 2 2 41 41 ILE HG22 H 1 0.529 0.006 . 1 . 877 . B 31 ILE HG22 . 30099 1 403 . 2 2 41 41 ILE HG23 H 1 0.529 0.006 . 1 . 877 . B 31 ILE HG23 . 30099 1 404 . 2 2 41 41 ILE HD11 H 1 0.259 0.008 . 1 . 875 . B 31 ILE HD11 . 30099 1 405 . 2 2 41 41 ILE HD12 H 1 0.259 0.008 . 1 . 875 . B 31 ILE HD12 . 30099 1 406 . 2 2 41 41 ILE HD13 H 1 0.259 0.008 . 1 . 875 . B 31 ILE HD13 . 30099 1 407 . 2 2 41 41 ILE CA C 13 64.455 0.027 . 1 . 919 . B 31 ILE CA . 30099 1 408 . 2 2 41 41 ILE CB C 13 37.836 0.145 . 1 . 883 . B 31 ILE CB . 30099 1 409 . 2 2 41 41 ILE CG1 C 13 28.646 0.062 . 1 . 878 . B 31 ILE CG1 . 30099 1 410 . 2 2 41 41 ILE CG2 C 13 17.924 0.035 . 1 . 876 . B 31 ILE CG2 . 30099 1 411 . 2 2 41 41 ILE CD1 C 13 14.015 0.067 . 1 . 874 . B 31 ILE CD1 . 30099 1 412 . 2 2 41 41 ILE N N 15 119.697 0.029 . 1 . 903 . B 31 ILE N . 30099 1 413 . 2 2 42 42 HIS H H 1 8.196 0.006 . 1 . 312 . B 32 HIS H . 30099 1 414 . 2 2 42 42 HIS HA H 1 4.057 0.012 . 1 . 1077 . B 32 HIS HA . 30099 1 415 . 2 2 42 42 HIS HB2 H 1 3.221 0.006 . 2 . 1388 . B 32 HIS HB2 . 30099 1 416 . 2 2 42 42 HIS HB3 H 1 3.221 0.006 . 2 . 1387 . B 32 HIS HB3 . 30099 1 417 . 2 2 42 42 HIS CA C 13 60.828 0.056 . 1 . 697 . B 32 HIS CA . 30099 1 418 . 2 2 42 42 HIS CB C 13 28.782 0.068 . 1 . 1386 . B 32 HIS CB . 30099 1 419 . 2 2 42 42 HIS N N 15 117.182 0.036 . 1 . 313 . B 32 HIS N . 30099 1 420 . 2 2 43 43 SER H H 1 8.470 0.003 . 1 . 386 . B 33 SER H . 30099 1 421 . 2 2 43 43 SER HA H 1 4.283 0.014 . 1 . 1078 . B 33 SER HA . 30099 1 422 . 2 2 43 43 SER CA C 13 62.913 0.051 . 1 . 698 . B 33 SER CA . 30099 1 423 . 2 2 43 43 SER N N 15 116.850 0.021 . 1 . 387 . B 33 SER N . 30099 1 424 . 2 2 44 44 ILE H H 1 8.025 0.009 . 1 . 182 . B 34 ILE H . 30099 1 425 . 2 2 44 44 ILE HA H 1 3.642 0.01 . 1 . 738 . B 34 ILE HA . 30099 1 426 . 2 2 44 44 ILE HB H 1 1.724 0.006 . 1 . 739 . B 34 ILE HB . 30099 1 427 . 2 2 44 44 ILE HG12 H 1 1.208 0.013 . 2 . 799 . B 34 ILE HG12 . 30099 1 428 . 2 2 44 44 ILE HG13 H 1 1.002 0.01 . 2 . 797 . B 34 ILE HG13 . 30099 1 429 . 2 2 44 44 ILE HG21 H 1 0.722 0.007 . 1 . 801 . B 34 ILE HG21 . 30099 1 430 . 2 2 44 44 ILE HG22 H 1 0.722 0.007 . 1 . 801 . B 34 ILE HG22 . 30099 1 431 . 2 2 44 44 ILE HG23 H 1 0.722 0.007 . 1 . 801 . B 34 ILE HG23 . 30099 1 432 . 2 2 44 44 ILE HD11 H 1 0.665 0.009 . 1 . 802 . B 34 ILE HD11 . 30099 1 433 . 2 2 44 44 ILE HD12 H 1 0.665 0.009 . 1 . 802 . B 34 ILE HD12 . 30099 1 434 . 2 2 44 44 ILE HD13 H 1 0.665 0.009 . 1 . 802 . B 34 ILE HD13 . 30099 1 435 . 2 2 44 44 ILE CA C 13 63.721 0.036 . 1 . 699 . B 34 ILE CA . 30099 1 436 . 2 2 44 44 ILE CB C 13 37.355 0.055 . 1 . 700 . B 34 ILE CB . 30099 1 437 . 2 2 44 44 ILE CG1 C 13 28.160 0.029 . 1 . 798 . B 34 ILE CG1 . 30099 1 438 . 2 2 44 44 ILE CG2 C 13 17.795 0.035 . 1 . 800 . B 34 ILE CG2 . 30099 1 439 . 2 2 44 44 ILE CD1 C 13 13.015 0.037 . 1 . 803 . B 34 ILE CD1 . 30099 1 440 . 2 2 44 44 ILE N N 15 119.920 0.059 . 1 . 183 . B 34 ILE N . 30099 1 441 . 2 2 45 45 HIS H H 1 7.364 0.011 . 1 . 180 . B 35 HIS H . 30099 1 442 . 2 2 45 45 HIS HA H 1 4.198 0.015 . 1 . 640 . B 35 HIS HA . 30099 1 443 . 2 2 45 45 HIS HB2 H 1 3.278 0.022 . 2 . 642 . B 35 HIS HB2 . 30099 1 444 . 2 2 45 45 HIS HB3 H 1 3.305 0.021 . 2 . 641 . B 35 HIS HB3 . 30099 1 445 . 2 2 45 45 HIS CA C 13 59.211 0.045 . 1 . 634 . B 35 HIS CA . 30099 1 446 . 2 2 45 45 HIS CB C 13 28.959 0.11 . 1 . 636 . B 35 HIS CB . 30099 1 447 . 2 2 45 45 HIS N N 15 118.069 0.046 . 1 . 181 . B 35 HIS N . 30099 1 448 . 2 2 46 46 ASP H H 1 8.409 0.007 . 1 . 275 . B 36 ASP H . 30099 1 449 . 2 2 46 46 ASP HA H 1 4.420 0.01 . 1 . 1080 . B 36 ASP HA . 30099 1 450 . 2 2 46 46 ASP HB2 H 1 2.723 0.01 . 2 . 1392 . B 36 ASP HB2 . 30099 1 451 . 2 2 46 46 ASP HB3 H 1 2.723 0.01 . 2 . 1391 . B 36 ASP HB3 . 30099 1 452 . 2 2 46 46 ASP CA C 13 56.413 0.016 . 1 . 701 . B 36 ASP CA . 30099 1 453 . 2 2 46 46 ASP CB C 13 40.741 0.054 . 1 . 702 . B 36 ASP CB . 30099 1 454 . 2 2 46 46 ASP N N 15 118.358 0.044 . 1 . 276 . B 36 ASP N . 30099 1 455 . 2 2 47 47 ASP H H 1 7.514 0.007 . 1 . 372 . B 37 ASP H . 30099 1 456 . 2 2 47 47 ASP HA H 1 4.955 0.003 . 1 . 1083 . B 37 ASP HA . 30099 1 457 . 2 2 47 47 ASP HB2 H 1 2.957 0.009 . 2 . 1400 . B 37 ASP HB2 . 30099 1 458 . 2 2 47 47 ASP HB3 H 1 2.422 0.011 . 2 . 1399 . B 37 ASP HB3 . 30099 1 459 . 2 2 47 47 ASP CA C 13 51.579 0.032 . 1 . 703 . B 37 ASP CA . 30099 1 460 . 2 2 47 47 ASP CB C 13 40.482 0.075 . 1 . 704 . B 37 ASP CB . 30099 1 461 . 2 2 47 47 ASP N N 15 115.303 0.031 . 1 . 373 . B 37 ASP N . 30099 1 462 . 2 2 48 48 PRO HA H 1 4.447 0.014 . 1 . 1113 . B 38 PRO HA . 30099 1 463 . 2 2 48 48 PRO HB2 H 1 1.964 0.007 . 2 . 1115 . B 38 PRO HB2 . 30099 1 464 . 2 2 48 48 PRO HB3 H 1 2.395 0.011 . 2 . 1114 . B 38 PRO HB3 . 30099 1 465 . 2 2 48 48 PRO HG2 H 1 2.034 0.018 . 2 . 1303 . B 38 PRO HG2 . 30099 1 466 . 2 2 48 48 PRO HG3 H 1 2.034 0.017 . 2 . 1304 . B 38 PRO HG3 . 30099 1 467 . 2 2 48 48 PRO HD2 H 1 3.721 0.009 . 2 . 1302 . B 38 PRO HD2 . 30099 1 468 . 2 2 48 48 PRO HD3 H 1 3.479 0.015 . 2 . 1301 . B 38 PRO HD3 . 30099 1 469 . 2 2 48 48 PRO CA C 13 64.612 0.052 . 1 . 1035 . B 38 PRO CA . 30099 1 470 . 2 2 48 48 PRO CB C 13 31.802 0.052 . 1 . 705 . B 38 PRO CB . 30099 1 471 . 2 2 48 48 PRO CG C 13 27.245 0.054 . 1 . 1307 . B 38 PRO CG . 30099 1 472 . 2 2 48 48 PRO CD C 13 50.147 0.041 . 1 . 1300 . B 38 PRO CD . 30099 1 473 . 2 2 49 49 SER H H 1 8.408 0.006 . 1 . 340 . B 39 SER H . 30099 1 474 . 2 2 49 49 SER HA H 1 4.375 0.01 . 1 . 1085 . B 39 SER HA . 30099 1 475 . 2 2 49 49 SER HB2 H 1 4.024 0.01 . 1 . 1404 . B 39 SER HB2 . 30099 1 476 . 2 2 49 49 SER HB3 H 1 4.024 0.01 . 1 . 1405 . B 39 SER HB3 . 30099 1 477 . 2 2 49 49 SER CA C 13 61.338 0.032 . 1 . 466 . B 39 SER CA . 30099 1 478 . 2 2 49 49 SER CB C 13 62.578 . . 1 . 465 . B 39 SER CB . 30099 1 479 . 2 2 49 49 SER N N 15 115.297 0.033 . 1 . 341 . B 39 SER N . 30099 1 480 . 2 2 50 50 GLN H H 1 7.787 0.01 . 1 . 320 . B 40 GLN H . 30099 1 481 . 2 2 50 50 GLN HA H 1 4.692 0.01 . 1 . 1086 . B 40 GLN HA . 30099 1 482 . 2 2 50 50 GLN HB2 H 1 2.631 0.007 . 2 . 1409 . B 40 GLN HB2 . 30099 1 483 . 2 2 50 50 GLN HB3 H 1 1.914 0.017 . 2 . 1408 . B 40 GLN HB3 . 30099 1 484 . 2 2 50 50 GLN HG2 H 1 2.423 0.009 . 2 . 1418 . B 40 GLN HG2 . 30099 1 485 . 2 2 50 50 GLN HG3 H 1 2.253 0.004 . 2 . 1416 . B 40 GLN HG3 . 30099 1 486 . 2 2 50 50 GLN CA C 13 54.814 0.03 . 1 . 707 . B 40 GLN CA . 30099 1 487 . 2 2 50 50 GLN CB C 13 28.522 0.062 . 1 . 706 . B 40 GLN CB . 30099 1 488 . 2 2 50 50 GLN CG C 13 33.851 0.013 . 1 . 1417 . B 40 GLN CG . 30099 1 489 . 2 2 50 50 GLN N N 15 120.236 0.096 . 1 . 321 . B 40 GLN N . 30099 1 490 . 2 2 51 51 SER H H 1 7.725 0.008 . 1 . 394 . B 41 SER H . 30099 1 491 . 2 2 51 51 SER HA H 1 3.941 0.022 . 1 . 1088 . B 41 SER HA . 30099 1 492 . 2 2 51 51 SER HB2 H 1 4.001 0.004 . 1 . 1421 . B 41 SER HB2 . 30099 1 493 . 2 2 51 51 SER HB3 H 1 4.001 0.004 . 1 . 1420 . B 41 SER HB3 . 30099 1 494 . 2 2 51 51 SER CA C 13 63.261 0.038 . 1 . 708 . B 41 SER CA . 30099 1 495 . 2 2 51 51 SER CB C 13 62.856 0.037 . 1 . 1419 . B 41 SER CB . 30099 1 496 . 2 2 51 51 SER N N 15 115.615 0.034 . 1 . 395 . B 41 SER N . 30099 1 497 . 2 2 52 52 ALA H H 1 8.628 0.006 . 1 . 316 . B 42 ALA H . 30099 1 498 . 2 2 52 52 ALA HA H 1 4.164 0.006 . 1 . 996 . B 42 ALA HA . 30099 1 499 . 2 2 52 52 ALA HB1 H 1 1.428 0.005 . 1 . 997 . B 42 ALA HB1 . 30099 1 500 . 2 2 52 52 ALA HB2 H 1 1.428 0.005 . 1 . 997 . B 42 ALA HB2 . 30099 1 501 . 2 2 52 52 ALA HB3 H 1 1.428 0.005 . 1 . 997 . B 42 ALA HB3 . 30099 1 502 . 2 2 52 52 ALA CA C 13 55.802 0.033 . 1 . 709 . B 42 ALA CA . 30099 1 503 . 2 2 52 52 ALA CB C 13 17.766 0.019 . 1 . 710 . B 42 ALA CB . 30099 1 504 . 2 2 52 52 ALA N N 15 123.042 0.087 . 1 . 317 . B 42 ALA N . 30099 1 505 . 2 2 53 53 ASN H H 1 7.967 0.011 . 1 . 333 . B 43 ASN H . 30099 1 506 . 2 2 53 53 ASN HA H 1 4.548 0.007 . 1 . 1425 . B 43 ASN HA . 30099 1 507 . 2 2 53 53 ASN HB2 H 1 2.895 0.005 . 2 . 1429 . B 43 ASN HB2 . 30099 1 508 . 2 2 53 53 ASN HB3 H 1 2.895 0.005 . 2 . 1430 . B 43 ASN HB3 . 30099 1 509 . 2 2 53 53 ASN CA C 13 55.900 0.04 . 1 . 712 . B 43 ASN CA . 30099 1 510 . 2 2 53 53 ASN CB C 13 38.235 0.037 . 1 . 711 . B 43 ASN CB . 30099 1 511 . 2 2 53 53 ASN N N 15 118.633 0.07 . 1 . 334 . B 43 ASN N . 30099 1 512 . 2 2 54 54 LEU H H 1 8.698 0.013 . 1 . 376 . B 44 LEU H . 30099 1 513 . 2 2 54 54 LEU HA H 1 4.177 0.003 . 1 . 1090 . B 44 LEU HA . 30099 1 514 . 2 2 54 54 LEU HB2 H 1 1.947 0.008 . 2 . 864 . B 44 LEU HB2 . 30099 1 515 . 2 2 54 54 LEU HB3 H 1 1.423 0.022 . 2 . 866 . B 44 LEU HB3 . 30099 1 516 . 2 2 54 54 LEU HG H 1 1.863 0.009 . 1 . 868 . B 44 LEU HG . 30099 1 517 . 2 2 54 54 LEU HD11 H 1 0.996 0.008 . 2 . 870 . B 44 LEU HD11 . 30099 1 518 . 2 2 54 54 LEU HD12 H 1 0.996 0.008 . 2 . 870 . B 44 LEU HD12 . 30099 1 519 . 2 2 54 54 LEU HD13 H 1 0.996 0.008 . 2 . 870 . B 44 LEU HD13 . 30099 1 520 . 2 2 54 54 LEU HD21 H 1 0.706 0.012 . 2 . 872 . B 44 LEU HD21 . 30099 1 521 . 2 2 54 54 LEU HD22 H 1 0.706 0.012 . 2 . 872 . B 44 LEU HD22 . 30099 1 522 . 2 2 54 54 LEU HD23 H 1 0.706 0.012 . 2 . 872 . B 44 LEU HD23 . 30099 1 523 . 2 2 54 54 LEU CA C 13 57.951 0.009 . 1 . 713 . B 44 LEU CA . 30099 1 524 . 2 2 54 54 LEU CB C 13 42.223 0.043 . 1 . 865 . B 44 LEU CB . 30099 1 525 . 2 2 54 54 LEU CG C 13 27.278 0.004 . 1 . 867 . B 44 LEU CG . 30099 1 526 . 2 2 54 54 LEU CD1 C 13 22.823 0.039 . 2 . 869 . B 44 LEU CD1 . 30099 1 527 . 2 2 54 54 LEU CD2 C 13 26.199 0.052 . 2 . 871 . B 44 LEU CD2 . 30099 1 528 . 2 2 54 54 LEU N N 15 121.643 0.07 . 1 . 377 . B 44 LEU N . 30099 1 529 . 2 2 55 55 LEU H H 1 8.938 0.007 . 1 . 244 . B 45 LEU H . 30099 1 530 . 2 2 55 55 LEU HA H 1 4.122 0.02 . 1 . 813 . B 45 LEU HA . 30099 1 531 . 2 2 55 55 LEU HB2 H 1 1.868 0.001 . 2 . 815 . B 45 LEU HB2 . 30099 1 532 . 2 2 55 55 LEU HB3 H 1 1.838 0.009 . 2 . 811 . B 45 LEU HB3 . 30099 1 533 . 2 2 55 55 LEU HG H 1 1.657 0.004 . 1 . 812 . B 45 LEU HG . 30099 1 534 . 2 2 55 55 LEU HD11 H 1 0.882 0.008 . 2 . 1053 . B 45 LEU HD11 . 30099 1 535 . 2 2 55 55 LEU HD12 H 1 0.882 0.008 . 2 . 1053 . B 45 LEU HD12 . 30099 1 536 . 2 2 55 55 LEU HD13 H 1 0.882 0.008 . 2 . 1053 . B 45 LEU HD13 . 30099 1 537 . 2 2 55 55 LEU HD21 H 1 0.842 0.002 . 2 . 1055 . B 45 LEU HD21 . 30099 1 538 . 2 2 55 55 LEU HD22 H 1 0.842 0.002 . 2 . 1055 . B 45 LEU HD22 . 30099 1 539 . 2 2 55 55 LEU HD23 H 1 0.842 0.002 . 2 . 1055 . B 45 LEU HD23 . 30099 1 540 . 2 2 55 55 LEU CA C 13 58.074 0.041 . 1 . 436 . B 45 LEU CA . 30099 1 541 . 2 2 55 55 LEU CB C 13 41.516 0.029 . 1 . 437 . B 45 LEU CB . 30099 1 542 . 2 2 55 55 LEU CG C 13 27.596 0.043 . 1 . 816 . B 45 LEU CG . 30099 1 543 . 2 2 55 55 LEU CD1 C 13 25.422 0.01 . 2 . 1052 . B 45 LEU CD1 . 30099 1 544 . 2 2 55 55 LEU CD2 C 13 23.831 0.021 . 2 . 1054 . B 45 LEU CD2 . 30099 1 545 . 2 2 55 55 LEU N N 15 122.085 0.078 . 1 . 245 . B 45 LEU N . 30099 1 546 . 2 2 56 56 ALA H H 1 7.792 0.006 . 1 . 289 . B 46 ALA H . 30099 1 547 . 2 2 56 56 ALA HA H 1 4.081 0.006 . 1 . 1093 . B 46 ALA HA . 30099 1 548 . 2 2 56 56 ALA HB1 H 1 1.571 0.005 . 1 . 1116 . B 46 ALA HB1 . 30099 1 549 . 2 2 56 56 ALA HB2 H 1 1.571 0.005 . 1 . 1116 . B 46 ALA HB2 . 30099 1 550 . 2 2 56 56 ALA HB3 H 1 1.571 0.005 . 1 . 1116 . B 46 ALA HB3 . 30099 1 551 . 2 2 56 56 ALA CA C 13 55.464 0.029 . 1 . 435 . B 46 ALA CA . 30099 1 552 . 2 2 56 56 ALA CB C 13 17.751 0.015 . 1 . 434 . B 46 ALA CB . 30099 1 553 . 2 2 56 56 ALA N N 15 121.477 0.066 . 1 . 290 . B 46 ALA N . 30099 1 554 . 2 2 57 57 GLU H H 1 8.001 0.006 . 1 . 649 . B 47 GLU H . 30099 1 555 . 2 2 57 57 GLU HA H 1 4.042 0.01 . 1 . 1094 . B 47 GLU HA . 30099 1 556 . 2 2 57 57 GLU HB2 H 1 2.176 0.005 . 2 . 1432 . B 47 GLU HB2 . 30099 1 557 . 2 2 57 57 GLU HB3 H 1 2.175 0.005 . 2 . 1431 . B 47 GLU HB3 . 30099 1 558 . 2 2 57 57 GLU HG2 H 1 2.405 0.007 . 2 . 1441 . B 47 GLU HG2 . 30099 1 559 . 2 2 57 57 GLU HG3 H 1 2.410 0.007 . 2 . 1440 . B 47 GLU HG3 . 30099 1 560 . 2 2 57 57 GLU CA C 13 58.974 0.04 . 1 . 444 . B 47 GLU CA . 30099 1 561 . 2 2 57 57 GLU CB C 13 29.485 0.047 . 1 . 443 . B 47 GLU CB . 30099 1 562 . 2 2 57 57 GLU CG C 13 36.062 0.027 . 1 . 1439 . B 47 GLU CG . 30099 1 563 . 2 2 57 57 GLU N N 15 118.387 0.065 . 1 . 188 . B 47 GLU N . 30099 1 564 . 2 2 58 58 ALA H H 1 8.200 0.007 . 1 . 239 . B 48 ALA H . 30099 1 565 . 2 2 58 58 ALA HA H 1 4.005 0.012 . 1 . 754 . B 48 ALA HA . 30099 1 566 . 2 2 58 58 ALA HB1 H 1 0.852 0.008 . 1 . 755 . B 48 ALA HB1 . 30099 1 567 . 2 2 58 58 ALA HB2 H 1 0.852 0.008 . 1 . 755 . B 48 ALA HB2 . 30099 1 568 . 2 2 58 58 ALA HB3 H 1 0.852 0.008 . 1 . 755 . B 48 ALA HB3 . 30099 1 569 . 2 2 58 58 ALA CA C 13 55.092 0.025 . 1 . 714 . B 48 ALA CA . 30099 1 570 . 2 2 58 58 ALA CB C 13 16.877 0.044 . 1 . 715 . B 48 ALA CB . 30099 1 571 . 2 2 58 58 ALA N N 15 125.115 0.114 . 1 . 240 . B 48 ALA N . 30099 1 572 . 2 2 59 59 LYS H H 1 8.466 0.007 . 1 . 390 . B 49 LYS H . 30099 1 573 . 2 2 59 59 LYS HA H 1 3.674 0.006 . 1 . 748 . B 49 LYS HA . 30099 1 574 . 2 2 59 59 LYS HB2 H 1 1.964 0.006 . 2 . 844 . B 49 LYS HB2 . 30099 1 575 . 2 2 59 59 LYS HB3 H 1 1.742 0.006 . 2 . 845 . B 49 LYS HB3 . 30099 1 576 . 2 2 59 59 LYS HG2 H 1 1.483 0.04 . 2 . 925 . B 49 LYS HG2 . 30099 1 577 . 2 2 59 59 LYS HG3 H 1 1.434 0.013 . 2 . 924 . B 49 LYS HG3 . 30099 1 578 . 2 2 59 59 LYS HD2 H 1 1.744 0.006 . 2 . 938 . B 49 LYS HD2 . 30099 1 579 . 2 2 59 59 LYS HD3 H 1 1.621 0.02 . 2 . 935 . B 49 LYS HD3 . 30099 1 580 . 2 2 59 59 LYS HE2 H 1 3.050 0.012 . 1 . 929 . B 49 LYS HE2 . 30099 1 581 . 2 2 59 59 LYS HE3 H 1 3.050 0.012 . 1 . 930 . B 49 LYS HE3 . 30099 1 582 . 2 2 59 59 LYS CA C 13 59.408 0.045 . 1 . 716 . B 49 LYS CA . 30099 1 583 . 2 2 59 59 LYS CB C 13 32.461 0.035 . 1 . 717 . B 49 LYS CB . 30099 1 584 . 2 2 59 59 LYS CG C 13 25.411 0.055 . 1 . 923 . B 49 LYS CG . 30099 1 585 . 2 2 59 59 LYS CD C 13 29.331 0.109 . 1 . 934 . B 49 LYS CD . 30099 1 586 . 2 2 59 59 LYS CE C 13 42.035 0.257 . 1 . 939 . B 49 LYS CE . 30099 1 587 . 2 2 59 59 LYS N N 15 118.710 0.038 . 1 . 391 . B 49 LYS N . 30099 1 588 . 2 2 60 60 LYS H H 1 7.634 0.009 . 1 . 360 . B 50 LYS H . 30099 1 589 . 2 2 60 60 LYS HA H 1 4.083 0.004 . 1 . 1097 . B 50 LYS HA . 30099 1 590 . 2 2 60 60 LYS HB2 H 1 1.909 0.001 . 1 . 1293 . B 50 LYS HB2 . 30099 1 591 . 2 2 60 60 LYS HB3 H 1 1.909 0.001 . 1 . 1294 . B 50 LYS HB3 . 30099 1 592 . 2 2 60 60 LYS CA C 13 59.702 0.039 . 1 . 718 . B 50 LYS CA . 30099 1 593 . 2 2 60 60 LYS CB C 13 32.516 0.03 . 1 . 719 . B 50 LYS CB . 30099 1 594 . 2 2 60 60 LYS N N 15 119.802 0.058 . 1 . 361 . B 50 LYS N . 30099 1 595 . 2 2 61 61 LEU H H 1 7.974 0.008 . 1 . 230 . B 51 LEU H . 30099 1 596 . 2 2 61 61 LEU HA H 1 4.111 0.009 . 1 . 962 . B 51 LEU HA . 30099 1 597 . 2 2 61 61 LEU HB2 H 1 1.564 0.009 . 2 . 964 . B 51 LEU HB2 . 30099 1 598 . 2 2 61 61 LEU HB3 H 1 1.770 0.001 . 2 . 965 . B 51 LEU HB3 . 30099 1 599 . 2 2 61 61 LEU HG H 1 1.347 0.008 . 1 . 971 . B 51 LEU HG . 30099 1 600 . 2 2 61 61 LEU HD11 H 1 0.837 0.013 . 2 . 973 . B 51 LEU HD11 . 30099 1 601 . 2 2 61 61 LEU HD12 H 1 0.837 0.013 . 2 . 973 . B 51 LEU HD12 . 30099 1 602 . 2 2 61 61 LEU HD13 H 1 0.837 0.013 . 2 . 973 . B 51 LEU HD13 . 30099 1 603 . 2 2 61 61 LEU HD21 H 1 0.849 0.009 . 2 . 975 . B 51 LEU HD21 . 30099 1 604 . 2 2 61 61 LEU HD22 H 1 0.849 0.009 . 2 . 975 . B 51 LEU HD22 . 30099 1 605 . 2 2 61 61 LEU HD23 H 1 0.849 0.009 . 2 . 975 . B 51 LEU HD23 . 30099 1 606 . 2 2 61 61 LEU CA C 13 57.562 0.017 . 1 . 721 . B 51 LEU CA . 30099 1 607 . 2 2 61 61 LEU CB C 13 42.056 0.043 . 1 . 720 . B 51 LEU CB . 30099 1 608 . 2 2 61 61 LEU CG C 13 26.678 0.026 . 1 . 970 . B 51 LEU CG . 30099 1 609 . 2 2 61 61 LEU CD1 C 13 24.919 . . 2 . 972 . B 51 LEU CD1 . 30099 1 610 . 2 2 61 61 LEU CD2 C 13 23.268 0.049 . 2 . 974 . B 51 LEU CD2 . 30099 1 611 . 2 2 61 61 LEU N N 15 122.812 0.097 . 1 . 231 . B 51 LEU N . 30099 1 612 . 2 2 62 62 ASN H H 1 8.516 0.007 . 1 . 191 . B 52 ASN H . 30099 1 613 . 2 2 62 62 ASN HA H 1 3.812 0.018 . 1 . 1099 . B 52 ASN HA . 30099 1 614 . 2 2 62 62 ASN HB2 H 1 2.380 0.006 . 2 . 1314 . B 52 ASN HB2 . 30099 1 615 . 2 2 62 62 ASN HB3 H 1 3.072 0.003 . 2 . 1315 . B 52 ASN HB3 . 30099 1 616 . 2 2 62 62 ASN CA C 13 58.010 0.089 . 1 . 722 . B 52 ASN CA . 30099 1 617 . 2 2 62 62 ASN CB C 13 41.175 0.168 . 1 . 723 . B 52 ASN CB . 30099 1 618 . 2 2 62 62 ASN N N 15 117.295 0.119 . 1 . 192 . B 52 ASN N . 30099 1 619 . 2 2 63 63 ASP H H 1 8.340 0.007 . 1 . 299 . B 53 ASP H . 30099 1 620 . 2 2 63 63 ASP HA H 1 4.425 0.015 . 1 . 1101 . B 53 ASP HA . 30099 1 621 . 2 2 63 63 ASP HB2 H 1 2.721 0.005 . 2 . 1445 . B 53 ASP HB2 . 30099 1 622 . 2 2 63 63 ASP HB3 H 1 2.721 0.005 . 2 . 1444 . B 53 ASP HB3 . 30099 1 623 . 2 2 63 63 ASP CA C 13 56.838 0.042 . 1 . 687 . B 53 ASP CA . 30099 1 624 . 2 2 63 63 ASP CB C 13 39.886 0.044 . 1 . 686 . B 53 ASP CB . 30099 1 625 . 2 2 63 63 ASP N N 15 119.654 0.056 . 1 . 300 . B 53 ASP N . 30099 1 626 . 2 2 64 64 ALA H H 1 8.064 0.007 . 1 . 213 . B 54 ALA H . 30099 1 627 . 2 2 64 64 ALA HA H 1 4.229 0.006 . 1 . 1102 . B 54 ALA HA . 30099 1 628 . 2 2 64 64 ALA HB1 H 1 1.555 0.004 . 1 . 1118 . B 54 ALA HB1 . 30099 1 629 . 2 2 64 64 ALA HB2 H 1 1.555 0.004 . 1 . 1118 . B 54 ALA HB2 . 30099 1 630 . 2 2 64 64 ALA HB3 H 1 1.555 0.004 . 1 . 1118 . B 54 ALA HB3 . 30099 1 631 . 2 2 64 64 ALA CA C 13 54.149 0.018 . 1 . 478 . B 54 ALA CA . 30099 1 632 . 2 2 64 64 ALA CB C 13 18.428 0.028 . 1 . 479 . B 54 ALA CB . 30099 1 633 . 2 2 64 64 ALA N N 15 123.340 0.093 . 1 . 214 . B 54 ALA N . 30099 1 634 . 2 2 65 65 GLN H H 1 7.456 0.007 . 1 . 731 . B 55 GLN H . 30099 1 635 . 2 2 65 65 GLN HA H 1 4.377 0.007 . 1 . 1018 . B 55 GLN HA . 30099 1 636 . 2 2 65 65 GLN CA C 13 54.999 0.021 . 1 . 1004 . B 55 GLN CA . 30099 1 637 . 2 2 65 65 GLN CB C 13 28.317 . . 1 . 1003 . B 55 GLN CB . 30099 1 638 . 2 2 65 65 GLN N N 15 115.223 0.063 . 1 . 732 . B 55 GLN N . 30099 1 639 . 2 2 66 66 ALA H H 1 7.129 0.014 . 1 . 364 . B 56 ALA H . 30099 1 640 . 2 2 66 66 ALA HA H 1 4.310 0.004 . 1 . 1016 . B 56 ALA HA . 30099 1 641 . 2 2 66 66 ALA HB1 H 1 1.387 0.004 . 1 . 1120 . B 56 ALA HB1 . 30099 1 642 . 2 2 66 66 ALA HB2 H 1 1.387 0.004 . 1 . 1120 . B 56 ALA HB2 . 30099 1 643 . 2 2 66 66 ALA HB3 H 1 1.387 0.004 . 1 . 1120 . B 56 ALA HB3 . 30099 1 644 . 2 2 66 66 ALA CA C 13 50.944 0.014 . 1 . 474 . B 56 ALA CA . 30099 1 645 . 2 2 66 66 ALA CB C 13 17.878 0.001 . 1 . 473 . B 56 ALA CB . 30099 1 646 . 2 2 66 66 ALA N N 15 124.154 0.021 . 1 . 365 . B 56 ALA N . 30099 1 647 . 3 2 24 24 GLY H H 1 8.100 0.001 . 1 . 1461 . C 14 GLY H . 30099 1 648 . 3 2 24 24 GLY HA3 H 1 3.945 0.007 . 1 . 1463 . C 14 GLY HA3 . 30099 1 649 . 3 2 24 24 GLY CA C 13 45.110 0.003 . 1 . 1462 . C 14 GLY CA . 30099 1 650 . 3 2 24 24 GLY N N 15 108.144 0.005 . 1 . 1460 . C 14 GLY N . 30099 1 651 . 3 2 25 25 GLU H H 1 8.188 0.007 . 1 . 456 . C 15 GLU H . 30099 1 652 . 3 2 25 25 GLU HA H 1 4.358 0.004 . 1 . 838 . C 15 GLU HA . 30099 1 653 . 3 2 25 25 GLU HB2 H 1 1.969 0.004 . 2 . 839 . C 15 GLU HB2 . 30099 1 654 . 3 2 25 25 GLU HB3 H 1 1.860 0.002 . 2 . 840 . C 15 GLU HB3 . 30099 1 655 . 3 2 25 25 GLU HG2 H 1 2.099 0.006 . 2 . 842 . C 15 GLU HG2 . 30099 1 656 . 3 2 25 25 GLU HG3 H 1 2.185 0.003 . 2 . 841 . C 15 GLU HG3 . 30099 1 657 . 3 2 25 25 GLU CA C 13 55.716 0.03 . 1 . 458 . C 15 GLU CA . 30099 1 658 . 3 2 25 25 GLU CB C 13 31.175 0.011 . 1 . 459 . C 15 GLU CB . 30099 1 659 . 3 2 25 25 GLU CG C 13 36.094 0.025 . 1 . 843 . C 15 GLU CG . 30099 1 660 . 3 2 25 25 GLU N N 15 120.225 0.091 . 1 . 457 . C 15 GLU N . 30099 1 661 . 3 2 26 26 ILE H H 1 8.210 0.006 . 1 . 302 . C 16 ILE H . 30099 1 662 . 3 2 26 26 ILE HA H 1 3.916 0.013 . 1 . 599 . C 16 ILE HA . 30099 1 663 . 3 2 26 26 ILE HB H 1 1.297 0.005 . 1 . 632 . C 16 ILE HB . 30099 1 664 . 3 2 26 26 ILE HG12 H 1 0.545 0.017 . 1 . 777 . C 16 ILE HG12 . 30099 1 665 . 3 2 26 26 ILE HG21 H 1 -0.081 0.009 . 1 . 778 . C 16 ILE HG21 . 30099 1 666 . 3 2 26 26 ILE HG22 H 1 -0.081 0.009 . 1 . 778 . C 16 ILE HG22 . 30099 1 667 . 3 2 26 26 ILE HG23 H 1 -0.081 0.009 . 1 . 778 . C 16 ILE HG23 . 30099 1 668 . 3 2 26 26 ILE HD11 H 1 0.768 0.005 . 1 . 781 . C 16 ILE HD11 . 30099 1 669 . 3 2 26 26 ILE HD12 H 1 0.768 0.005 . 1 . 781 . C 16 ILE HD12 . 30099 1 670 . 3 2 26 26 ILE HD13 H 1 0.768 0.005 . 1 . 781 . C 16 ILE HD13 . 30099 1 671 . 3 2 26 26 ILE CA C 13 62.060 0.022 . 1 . 454 . C 16 ILE CA . 30099 1 672 . 3 2 26 26 ILE CB C 13 39.212 0.042 . 1 . 455 . C 16 ILE CB . 30099 1 673 . 3 2 26 26 ILE CG1 C 13 28.857 0.03 . 1 . 776 . C 16 ILE CG1 . 30099 1 674 . 3 2 26 26 ILE CG2 C 13 16.735 0.019 . 1 . 779 . C 16 ILE CG2 . 30099 1 675 . 3 2 26 26 ILE CD1 C 13 13.811 0.033 . 1 . 780 . C 16 ILE CD1 . 30099 1 676 . 3 2 26 26 ILE N N 15 123.835 0.053 . 1 . 303 . C 16 ILE N . 30099 1 677 . 3 2 27 27 VAL H H 1 8.806 0.01 . 1 . 200 . C 17 VAL H . 30099 1 678 . 3 2 27 27 VAL HA H 1 4.069 0.017 . 1 . 611 . C 17 VAL HA . 30099 1 679 . 3 2 27 27 VAL HB H 1 1.964 0.01 . 1 . 612 . C 17 VAL HB . 30099 1 680 . 3 2 27 27 VAL HG11 H 1 0.747 0.003 . 2 . 645 . C 17 VAL HG11 . 30099 1 681 . 3 2 27 27 VAL HG12 H 1 0.747 0.003 . 2 . 645 . C 17 VAL HG12 . 30099 1 682 . 3 2 27 27 VAL HG13 H 1 0.747 0.003 . 2 . 645 . C 17 VAL HG13 . 30099 1 683 . 3 2 27 27 VAL HG21 H 1 0.860 0.014 . 2 . 794 . C 17 VAL HG21 . 30099 1 684 . 3 2 27 27 VAL HG22 H 1 0.860 0.014 . 2 . 794 . C 17 VAL HG22 . 30099 1 685 . 3 2 27 27 VAL HG23 H 1 0.860 0.014 . 2 . 794 . C 17 VAL HG23 . 30099 1 686 . 3 2 27 27 VAL CA C 13 61.133 0.015 . 1 . 453 . C 17 VAL CA . 30099 1 687 . 3 2 27 27 VAL CB C 13 33.040 0.083 . 1 . 452 . C 17 VAL CB . 30099 1 688 . 3 2 27 27 VAL CG1 C 13 21.013 0.038 . 2 . 796 . C 17 VAL CG1 . 30099 1 689 . 3 2 27 27 VAL CG2 C 13 20.761 0.09 . 2 . 795 . C 17 VAL CG2 . 30099 1 690 . 3 2 27 27 VAL N N 15 129.921 0.179 . 1 . 201 . C 17 VAL N . 30099 1 691 . 3 2 28 28 TYR H H 1 8.368 0.008 . 1 . 335 . C 18 TYR H . 30099 1 692 . 3 2 28 28 TYR HA H 1 4.828 0.005 . 1 . 613 . C 18 TYR HA . 30099 1 693 . 3 2 28 28 TYR HB2 H 1 2.646 0.002 . 2 . 1025 . C 18 TYR HB2 . 30099 1 694 . 3 2 28 28 TYR HB3 H 1 3.001 0.003 . 2 . 1024 . C 18 TYR HB3 . 30099 1 695 . 3 2 28 28 TYR HD1 H 1 6.826 0.009 . 3 . 1022 . C 18 TYR HD1 . 30099 1 696 . 3 2 28 28 TYR HD2 H 1 6.826 0.009 . 3 . 1022 . C 18 TYR HD2 . 30099 1 697 . 3 2 28 28 TYR HE1 H 1 6.416 0.005 . 3 . 1021 . C 18 TYR HE1 . 30099 1 698 . 3 2 28 28 TYR HE2 H 1 6.416 0.005 . 3 . 1021 . C 18 TYR HE2 . 30099 1 699 . 3 2 28 28 TYR CA C 13 59.101 0.029 . 1 . 449 . C 18 TYR CA . 30099 1 700 . 3 2 28 28 TYR CB C 13 39.700 0.046 . 1 . 448 . C 18 TYR CB . 30099 1 701 . 3 2 28 28 TYR N N 15 125.385 0.095 . 1 . 336 . C 18 TYR N . 30099 1 702 . 3 2 29 29 LEU H H 1 8.350 0.006 . 1 . 1001 . C 19 LEU H . 30099 1 703 . 3 2 29 29 LEU HA H 1 4.834 0.013 . 1 . 942 . C 19 LEU HA . 30099 1 704 . 3 2 29 29 LEU HB2 H 1 1.520 0.016 . 2 . 1038 . C 19 LEU HB2 . 30099 1 705 . 3 2 29 29 LEU HB3 H 1 1.521 0.014 . 2 . 1046 . C 19 LEU HB3 . 30099 1 706 . 3 2 29 29 LEU HG H 1 1.385 0.006 . 1 . 947 . C 19 LEU HG . 30099 1 707 . 3 2 29 29 LEU HD11 H 1 0.524 0.008 . 2 . 1047 . C 19 LEU HD11 . 30099 1 708 . 3 2 29 29 LEU HD12 H 1 0.524 0.008 . 2 . 1047 . C 19 LEU HD12 . 30099 1 709 . 3 2 29 29 LEU HD13 H 1 0.524 0.008 . 2 . 1047 . C 19 LEU HD13 . 30099 1 710 . 3 2 29 29 LEU HD21 H 1 0.524 0.007 . 2 . 1045 . C 19 LEU HD21 . 30099 1 711 . 3 2 29 29 LEU HD22 H 1 0.524 0.007 . 2 . 1045 . C 19 LEU HD22 . 30099 1 712 . 3 2 29 29 LEU HD23 H 1 0.524 0.007 . 2 . 1045 . C 19 LEU HD23 . 30099 1 713 . 3 2 29 29 LEU CA C 13 52.009 0.025 . 1 . 941 . C 19 LEU CA . 30099 1 714 . 3 2 29 29 LEU CB C 13 42.962 0.02 . 1 . 1036 . C 19 LEU CB . 30099 1 715 . 3 2 29 29 LEU CG C 13 25.668 0.061 . 1 . 945 . C 19 LEU CG . 30099 1 716 . 3 2 29 29 LEU CD1 C 13 25.605 0.014 . 2 . 1050 . C 19 LEU CD1 . 30099 1 717 . 3 2 29 29 LEU CD2 C 13 23.008 0.009 . 2 . 1048 . C 19 LEU CD2 . 30099 1 718 . 3 2 29 29 LEU N N 15 119.671 0.039 . 1 . 1002 . C 19 LEU N . 30099 1 719 . 3 2 30 30 PRO HA H 1 4.629 0.004 . 1 . 1469 . C 20 PRO HA . 30099 1 720 . 3 2 30 30 PRO HB3 H 1 2.221 0.015 . 1 . 1484 . C 20 PRO HB3 . 30099 1 721 . 3 2 30 30 PRO HG2 H 1 1.921 0.012 . 2 . 1477 . C 20 PRO HG2 . 30099 1 722 . 3 2 30 30 PRO HG3 H 1 1.832 0.012 . 2 . 1478 . C 20 PRO HG3 . 30099 1 723 . 3 2 30 30 PRO HD2 H 1 3.746 0.002 . 2 . 1471 . C 20 PRO HD2 . 30099 1 724 . 3 2 30 30 PRO HD3 H 1 3.369 0.008 . 2 . 1475 . C 20 PRO HD3 . 30099 1 725 . 3 2 30 30 PRO CA C 13 64.720 0.058 . 1 . 655 . C 20 PRO CA . 30099 1 726 . 3 2 30 30 PRO CB C 13 32.599 0.0 . 1 . 1483 . C 20 PRO CB . 30099 1 727 . 3 2 30 30 PRO CG C 13 27.076 . . 1 . 1482 . C 20 PRO CG . 30099 1 728 . 3 2 30 30 PRO CD C 13 50.907 0.017 . 1 . 1470 . C 20 PRO CD . 30099 1 729 . 3 2 31 31 ASN H H 1 8.886 0.007 . 1 . 379 . C 21 ASN H . 30099 1 730 . 3 2 31 31 ASN HA H 1 4.915 0.011 . 1 . 1105 . C 21 ASN HA . 30099 1 731 . 3 2 31 31 ASN HB2 H 1 2.919 0.019 . 2 . 1326 . C 21 ASN HB2 . 30099 1 732 . 3 2 31 31 ASN HB3 H 1 2.719 0.009 . 2 . 1325 . C 21 ASN HB3 . 30099 1 733 . 3 2 31 31 ASN CA C 13 52.643 0.03 . 1 . 654 . C 21 ASN CA . 30099 1 734 . 3 2 31 31 ASN CB C 13 38.742 0.075 . 1 . 656 . C 21 ASN CB . 30099 1 735 . 3 2 31 31 ASN N N 15 113.550 0.065 . 1 . 380 . C 21 ASN N . 30099 1 736 . 3 2 32 32 LEU H H 1 6.988 0.009 . 1 . 186 . C 22 LEU H . 30099 1 737 . 3 2 32 32 LEU HA H 1 4.375 0.017 . 1 . 752 . C 22 LEU HA . 30099 1 738 . 3 2 32 32 LEU HB2 H 1 1.665 0.008 . 2 . 948 . C 22 LEU HB2 . 30099 1 739 . 3 2 32 32 LEU HB3 H 1 1.665 0.008 . 2 . 758 . C 22 LEU HB3 . 30099 1 740 . 3 2 32 32 LEU HG H 1 1.671 0.013 . 1 . 951 . C 22 LEU HG . 30099 1 741 . 3 2 32 32 LEU HD11 H 1 0.679 0.007 . 2 . 959 . C 22 LEU HD11 . 30099 1 742 . 3 2 32 32 LEU HD12 H 1 0.679 0.007 . 2 . 959 . C 22 LEU HD12 . 30099 1 743 . 3 2 32 32 LEU HD13 H 1 0.679 0.007 . 2 . 959 . C 22 LEU HD13 . 30099 1 744 . 3 2 32 32 LEU HD21 H 1 0.789 0.012 . 2 . 955 . C 22 LEU HD21 . 30099 1 745 . 3 2 32 32 LEU HD22 H 1 0.789 0.012 . 2 . 955 . C 22 LEU HD22 . 30099 1 746 . 3 2 32 32 LEU HD23 H 1 0.789 0.012 . 2 . 955 . C 22 LEU HD23 . 30099 1 747 . 3 2 32 32 LEU CA C 13 54.617 0.091 . 1 . 657 . C 22 LEU CA . 30099 1 748 . 3 2 32 32 LEU CB C 13 42.044 0.025 . 1 . 658 . C 22 LEU CB . 30099 1 749 . 3 2 32 32 LEU CG C 13 28.143 0.075 . 1 . 950 . C 22 LEU CG . 30099 1 750 . 3 2 32 32 LEU CD1 C 13 22.836 0.015 . 2 . 958 . C 22 LEU CD1 . 30099 1 751 . 3 2 32 32 LEU CD2 C 13 25.410 . . 2 . 954 . C 22 LEU CD2 . 30099 1 752 . 3 2 32 32 LEU N N 15 120.568 0.064 . 1 . 187 . C 22 LEU N . 30099 1 753 . 3 2 33 33 ASN H H 1 8.821 0.009 . 1 . 271 . C 23 ASN H . 30099 1 754 . 3 2 33 33 ASN HA H 1 4.771 0.019 . 1 . 1107 . C 23 ASN HA . 30099 1 755 . 3 2 33 33 ASN HB2 H 1 2.740 0.008 . 2 . 1316 . C 23 ASN HB2 . 30099 1 756 . 3 2 33 33 ASN HB3 H 1 3.104 0.006 . 2 . 1318 . C 23 ASN HB3 . 30099 1 757 . 3 2 33 33 ASN HD21 H 1 7.167 0.005 . 1 . 1322 . C 23 ASN HD21 . 30099 1 758 . 3 2 33 33 ASN HD22 H 1 7.615 0.002 . 1 . 1321 . C 23 ASN HD22 . 30099 1 759 . 3 2 33 33 ASN CA C 13 51.419 0.04 . 1 . 659 . C 23 ASN CA . 30099 1 760 . 3 2 33 33 ASN CB C 13 36.903 0.042 . 1 . 660 . C 23 ASN CB . 30099 1 761 . 3 2 33 33 ASN N N 15 121.798 0.159 . 1 . 272 . C 23 ASN N . 30099 1 762 . 3 2 34 34 PRO HA H 1 3.704 0.011 . 1 . 733 . C 24 PRO HA . 30099 1 763 . 3 2 34 34 PRO HB2 H 1 1.125 0.016 . 2 . 735 . C 24 PRO HB2 . 30099 1 764 . 3 2 34 34 PRO HB3 H 1 1.102 0.018 . 2 . 890 . C 24 PRO HB3 . 30099 1 765 . 3 2 34 34 PRO HG2 H 1 1.281 0.002 . 2 . 892 . C 24 PRO HG2 . 30099 1 766 . 3 2 34 34 PRO HG3 H 1 1.537 0.011 . 2 . 896 . C 24 PRO HG3 . 30099 1 767 . 3 2 34 34 PRO HD2 H 1 3.485 0.007 . 2 . 899 . C 24 PRO HD2 . 30099 1 768 . 3 2 34 34 PRO HD3 H 1 3.268 0.014 . 2 . 902 . C 24 PRO HD3 . 30099 1 769 . 3 2 34 34 PRO CA C 13 66.127 0.062 . 1 . 734 . C 24 PRO CA . 30099 1 770 . 3 2 34 34 PRO CB C 13 31.504 0.083 . 1 . 736 . C 24 PRO CB . 30099 1 771 . 3 2 34 34 PRO CG C 13 27.762 0.003 . 1 . 891 . C 24 PRO CG . 30099 1 772 . 3 2 34 34 PRO CD C 13 49.512 0.023 . 1 . 897 . C 24 PRO CD . 30099 1 773 . 3 2 35 35 ASP H H 1 7.860 0.004 . 1 . 308 . C 25 ASP H . 30099 1 774 . 3 2 35 35 ASP HA H 1 4.425 0.009 . 1 . 1111 . C 25 ASP HA . 30099 1 775 . 3 2 35 35 ASP HB2 H 1 2.679 0.01 . 2 . 1398 . C 25 ASP HB2 . 30099 1 776 . 3 2 35 35 ASP HB3 H 1 2.675 0.011 . 2 . 1397 . C 25 ASP HB3 . 30099 1 777 . 3 2 35 35 ASP CA C 13 57.649 0.06 . 1 . 1110 . C 25 ASP CA . 30099 1 778 . 3 2 35 35 ASP CB C 13 40.003 0.087 . 1 . 1394 . C 25 ASP CB . 30099 1 779 . 3 2 35 35 ASP N N 15 116.662 0.051 . 1 . 309 . C 25 ASP N . 30099 1 780 . 3 2 36 36 GLN H H 1 8.255 0.022 . 1 . 1122 . C 26 GLN H . 30099 1 781 . 3 2 36 36 GLN HA H 1 4.043 . . 1 . 1451 . C 26 GLN HA . 30099 1 782 . 3 2 36 36 GLN HB2 H 1 2.446 0.004 . 2 . 1459 . C 26 GLN HB2 . 30099 1 783 . 3 2 36 36 GLN HB3 H 1 1.703 0.003 . 2 . 1456 . C 26 GLN HB3 . 30099 1 784 . 3 2 36 36 GLN HG2 H 1 2.313 0.037 . 2 . 1453 . C 26 GLN HG2 . 30099 1 785 . 3 2 36 36 GLN HG3 H 1 2.624 0.014 . 2 . 1448 . C 26 GLN HG3 . 30099 1 786 . 3 2 36 36 GLN CA C 13 58.280 0.07 . 1 . 1129 . C 26 GLN CA . 30099 1 787 . 3 2 36 36 GLN CB C 13 28.352 0.017 . 1 . 1455 . C 26 GLN CB . 30099 1 788 . 3 2 36 36 GLN CG C 13 34.092 0.039 . 1 . 1447 . C 26 GLN CG . 30099 1 789 . 3 2 36 36 GLN N N 15 116.360 0.346 . 1 . 1123 . C 26 GLN N . 30099 1 790 . 3 2 37 37 LEU H H 1 8.500 0.004 . 1 . 384 . C 27 LEU H . 30099 1 791 . 3 2 37 37 LEU HA H 1 4.038 0.009 . 1 . 909 . C 27 LEU HA . 30099 1 792 . 3 2 37 37 LEU HB2 H 1 1.658 0.007 . 2 . 911 . C 27 LEU HB2 . 30099 1 793 . 3 2 37 37 LEU HB3 H 1 1.201 0.01 . 2 . 912 . C 27 LEU HB3 . 30099 1 794 . 3 2 37 37 LEU HG H 1 1.520 0.006 . 1 . 914 . C 27 LEU HG . 30099 1 795 . 3 2 37 37 LEU HD11 H 1 0.846 0.008 . 2 . 918 . C 27 LEU HD11 . 30099 1 796 . 3 2 37 37 LEU HD12 H 1 0.846 0.008 . 2 . 918 . C 27 LEU HD12 . 30099 1 797 . 3 2 37 37 LEU HD13 H 1 0.846 0.008 . 2 . 918 . C 27 LEU HD13 . 30099 1 798 . 3 2 37 37 LEU HD21 H 1 0.811 0.008 . 2 . 916 . C 27 LEU HD21 . 30099 1 799 . 3 2 37 37 LEU HD22 H 1 0.811 0.008 . 2 . 916 . C 27 LEU HD22 . 30099 1 800 . 3 2 37 37 LEU HD23 H 1 0.811 0.008 . 2 . 916 . C 27 LEU HD23 . 30099 1 801 . 3 2 37 37 LEU CA C 13 58.180 0.036 . 1 . 908 . C 27 LEU CA . 30099 1 802 . 3 2 37 37 LEU CB C 13 42.286 0.022 . 1 . 910 . C 27 LEU CB . 30099 1 803 . 3 2 37 37 LEU CG C 13 27.154 0.034 . 1 . 913 . C 27 LEU CG . 30099 1 804 . 3 2 37 37 LEU CD1 C 13 25.039 0.041 . 2 . 917 . C 27 LEU CD1 . 30099 1 805 . 3 2 37 37 LEU CD2 C 13 25.487 0.04 . 2 . 915 . C 27 LEU CD2 . 30099 1 806 . 3 2 37 37 LEU N N 15 121.174 0.054 . 1 . 385 . C 27 LEU N . 30099 1 807 . 3 2 39 39 ALA H H 1 8.035 0.01 . 1 . 206 . C 29 ALA H . 30099 1 808 . 3 2 39 39 ALA HA H 1 4.233 0.013 . 1 . 984 . C 29 ALA HA . 30099 1 809 . 3 2 39 39 ALA HB1 H 1 1.480 0.006 . 1 . 983 . C 29 ALA HB1 . 30099 1 810 . 3 2 39 39 ALA HB2 H 1 1.480 0.006 . 1 . 983 . C 29 ALA HB2 . 30099 1 811 . 3 2 39 39 ALA HB3 H 1 1.480 0.006 . 1 . 983 . C 29 ALA HB3 . 30099 1 812 . 3 2 39 39 ALA CA C 13 55.504 0.014 . 1 . 661 . C 29 ALA CA . 30099 1 813 . 3 2 39 39 ALA CB C 13 17.747 0.062 . 1 . 662 . C 29 ALA CB . 30099 1 814 . 3 2 39 39 ALA N N 15 122.061 0.033 . 1 . 207 . C 29 ALA N . 30099 1 815 . 3 2 40 40 PHE H H 1 7.815 0.006 . 1 . 254 . C 30 PHE H . 30099 1 816 . 3 2 40 40 PHE HA H 1 4.525 0.003 . 1 . 986 . C 30 PHE HA . 30099 1 817 . 3 2 40 40 PHE HB2 H 1 3.226 0.004 . 1 . 991 . C 30 PHE HB2 . 30099 1 818 . 3 2 40 40 PHE HB3 H 1 3.226 0.004 . 1 . 992 . C 30 PHE HB3 . 30099 1 819 . 3 2 40 40 PHE HD1 H 1 7.202 0.011 . 3 . 990 . C 30 PHE HD1 . 30099 1 820 . 3 2 40 40 PHE HD2 H 1 7.202 0.011 . 3 . 990 . C 30 PHE HD2 . 30099 1 821 . 3 2 40 40 PHE CA C 13 60.943 0.033 . 1 . 663 . C 30 PHE CA . 30099 1 822 . 3 2 40 40 PHE CB C 13 38.546 0.028 . 1 . 664 . C 30 PHE CB . 30099 1 823 . 3 2 40 40 PHE N N 15 120.028 0.071 . 1 . 255 . C 30 PHE N . 30099 1 824 . 3 2 41 41 ILE H H 1 8.371 0.009 . 1 . 252 . C 31 ILE H . 30099 1 825 . 3 2 41 41 ILE HA H 1 3.244 0.008 . 1 . 824 . C 31 ILE HA . 30099 1 826 . 3 2 41 41 ILE HB H 1 1.749 0.013 . 1 . 826 . C 31 ILE HB . 30099 1 827 . 3 2 41 41 ILE HG12 H 1 1.363 0.012 . 2 . 830 . C 31 ILE HG12 . 30099 1 828 . 3 2 41 41 ILE HG13 H 1 0.256 0.019 . 2 . 881 . C 31 ILE HG13 . 30099 1 829 . 3 2 41 41 ILE HG21 H 1 0.533 0.006 . 1 . 827 . C 31 ILE HG21 . 30099 1 830 . 3 2 41 41 ILE HG22 H 1 0.533 0.006 . 1 . 827 . C 31 ILE HG22 . 30099 1 831 . 3 2 41 41 ILE HG23 H 1 0.533 0.006 . 1 . 827 . C 31 ILE HG23 . 30099 1 832 . 3 2 41 41 ILE HD11 H 1 0.261 0.005 . 1 . 828 . C 31 ILE HD11 . 30099 1 833 . 3 2 41 41 ILE HD12 H 1 0.261 0.005 . 1 . 828 . C 31 ILE HD12 . 30099 1 834 . 3 2 41 41 ILE HD13 H 1 0.261 0.005 . 1 . 828 . C 31 ILE HD13 . 30099 1 835 . 3 2 41 41 ILE CA C 13 65.088 0.054 . 1 . 825 . C 31 ILE CA . 30099 1 836 . 3 2 41 41 ILE CB C 13 37.961 0.076 . 1 . 665 . C 31 ILE CB . 30099 1 837 . 3 2 41 41 ILE CG1 C 13 28.966 0.061 . 1 . 829 . C 31 ILE CG1 . 30099 1 838 . 3 2 41 41 ILE CG2 C 13 17.906 0.024 . 1 . 831 . C 31 ILE CG2 . 30099 1 839 . 3 2 41 41 ILE CD1 C 13 14.307 0.14 . 1 . 832 . C 31 ILE CD1 . 30099 1 840 . 3 2 41 41 ILE N N 15 120.225 0.054 . 1 . 253 . C 31 ILE N . 30099 1 841 . 3 2 42 42 HIS H H 1 8.274 0.008 . 1 . 374 . C 32 HIS H . 30099 1 842 . 3 2 42 42 HIS HA H 1 4.068 0.007 . 1 . 1076 . C 32 HIS HA . 30099 1 843 . 3 2 42 42 HIS HB2 H 1 3.225 0.007 . 2 . 1384 . C 32 HIS HB2 . 30099 1 844 . 3 2 42 42 HIS HB3 H 1 3.225 0.007 . 2 . 1385 . C 32 HIS HB3 . 30099 1 845 . 3 2 42 42 HIS CA C 13 60.891 0.067 . 1 . 666 . C 32 HIS CA . 30099 1 846 . 3 2 42 42 HIS CB C 13 28.818 0.052 . 1 . 1383 . C 32 HIS CB . 30099 1 847 . 3 2 42 42 HIS N N 15 117.244 0.036 . 1 . 375 . C 32 HIS N . 30099 1 848 . 3 2 43 43 SER H H 1 8.500 0.004 . 1 . 392 . C 33 SER H . 30099 1 849 . 3 2 43 43 SER HA H 1 4.290 0.014 . 1 . 1079 . C 33 SER HA . 30099 1 850 . 3 2 43 43 SER CA C 13 62.830 0.035 . 1 . 667 . C 33 SER CA . 30099 1 851 . 3 2 43 43 SER N N 15 116.961 0.057 . 1 . 393 . C 33 SER N . 30099 1 852 . 3 2 44 44 ILE H H 1 7.992 0.008 . 1 . 349 . C 34 ILE H . 30099 1 853 . 3 2 44 44 ILE HA H 1 3.636 0.015 . 1 . 643 . C 34 ILE HA . 30099 1 854 . 3 2 44 44 ILE HB H 1 1.858 0.01 . 1 . 737 . C 34 ILE HB . 30099 1 855 . 3 2 44 44 ILE HG12 H 1 1.288 0.006 . 2 . 806 . C 34 ILE HG12 . 30099 1 856 . 3 2 44 44 ILE HG13 H 1 1.049 0.012 . 2 . 805 . C 34 ILE HG13 . 30099 1 857 . 3 2 44 44 ILE HG21 H 1 0.780 0.009 . 1 . 808 . C 34 ILE HG21 . 30099 1 858 . 3 2 44 44 ILE HG22 H 1 0.780 0.009 . 1 . 808 . C 34 ILE HG22 . 30099 1 859 . 3 2 44 44 ILE HG23 H 1 0.780 0.009 . 1 . 808 . C 34 ILE HG23 . 30099 1 860 . 3 2 44 44 ILE HD11 H 1 0.659 0.016 . 1 . 810 . C 34 ILE HD11 . 30099 1 861 . 3 2 44 44 ILE HD12 H 1 0.659 0.016 . 1 . 810 . C 34 ILE HD12 . 30099 1 862 . 3 2 44 44 ILE HD13 H 1 0.659 0.016 . 1 . 810 . C 34 ILE HD13 . 30099 1 863 . 3 2 44 44 ILE CA C 13 63.702 0.15 . 1 . 644 . C 34 ILE CA . 30099 1 864 . 3 2 44 44 ILE CB C 13 37.267 0.077 . 1 . 668 . C 34 ILE CB . 30099 1 865 . 3 2 44 44 ILE CG1 C 13 28.623 0.026 . 1 . 804 . C 34 ILE CG1 . 30099 1 866 . 3 2 44 44 ILE CG2 C 13 17.700 0.021 . 1 . 807 . C 34 ILE CG2 . 30099 1 867 . 3 2 44 44 ILE CD1 C 13 12.961 0.031 . 1 . 809 . C 34 ILE CD1 . 30099 1 868 . 3 2 44 44 ILE N N 15 120.772 0.078 . 1 . 350 . C 34 ILE N . 30099 1 869 . 3 2 45 45 HIS H H 1 7.454 0.01 . 1 . 295 . C 35 HIS H . 30099 1 870 . 3 2 45 45 HIS HA H 1 4.174 0.004 . 1 . 637 . C 35 HIS HA . 30099 1 871 . 3 2 45 45 HIS HB2 H 1 3.248 0.016 . 2 . 638 . C 35 HIS HB2 . 30099 1 872 . 3 2 45 45 HIS HB3 H 1 3.329 0.032 . 2 . 639 . C 35 HIS HB3 . 30099 1 873 . 3 2 45 45 HIS CA C 13 59.576 0.052 . 1 . 633 . C 35 HIS CA . 30099 1 874 . 3 2 45 45 HIS CB C 13 29.377 0.055 . 1 . 635 . C 35 HIS CB . 30099 1 875 . 3 2 45 45 HIS N N 15 117.977 0.075 . 1 . 296 . C 35 HIS N . 30099 1 876 . 3 2 46 46 ASP H H 1 8.375 0.007 . 1 . 355 . C 36 ASP H . 30099 1 877 . 3 2 46 46 ASP HA H 1 4.417 0.007 . 1 . 1081 . C 36 ASP HA . 30099 1 878 . 3 2 46 46 ASP HB2 H 1 2.735 0.007 . 1 . 1389 . C 36 ASP HB2 . 30099 1 879 . 3 2 46 46 ASP HB3 H 1 2.735 0.007 . 1 . 1390 . C 36 ASP HB3 . 30099 1 880 . 3 2 46 46 ASP CA C 13 56.461 0.047 . 1 . 669 . C 36 ASP CA . 30099 1 881 . 3 2 46 46 ASP CB C 13 40.818 0.045 . 1 . 670 . C 36 ASP CB . 30099 1 882 . 3 2 46 46 ASP N N 15 118.005 0.046 . 1 . 356 . C 36 ASP N . 30099 1 883 . 3 2 47 47 ASP H H 1 7.455 0.007 . 1 . 310 . C 37 ASP H . 30099 1 884 . 3 2 47 47 ASP HA H 1 4.956 0.003 . 1 . 1082 . C 37 ASP HA . 30099 1 885 . 3 2 47 47 ASP HB2 H 1 2.424 0.016 . 2 . 1402 . C 37 ASP HB2 . 30099 1 886 . 3 2 47 47 ASP HB3 H 1 2.960 0.007 . 2 . 1403 . C 37 ASP HB3 . 30099 1 887 . 3 2 47 47 ASP CA C 13 51.576 0.044 . 1 . 671 . C 37 ASP CA . 30099 1 888 . 3 2 47 47 ASP CB C 13 40.413 0.055 . 1 . 1401 . C 37 ASP CB . 30099 1 889 . 3 2 47 47 ASP N N 15 115.366 0.041 . 1 . 311 . C 37 ASP N . 30099 1 890 . 3 2 48 48 PRO HA H 1 4.473 0.011 . 1 . 1292 . C 38 PRO HA . 30099 1 891 . 3 2 48 48 PRO HB2 H 1 1.963 0.004 . 2 . 1310 . C 38 PRO HB2 . 30099 1 892 . 3 2 48 48 PRO HB3 H 1 2.404 0.014 . 2 . 1308 . C 38 PRO HB3 . 30099 1 893 . 3 2 48 48 PRO HG2 H 1 2.017 0.013 . 2 . 1305 . C 38 PRO HG2 . 30099 1 894 . 3 2 48 48 PRO HG3 H 1 2.016 0.013 . 2 . 1306 . C 38 PRO HG3 . 30099 1 895 . 3 2 48 48 PRO HD2 H 1 3.507 0.017 . 2 . 1297 . C 38 PRO HD2 . 30099 1 896 . 3 2 48 48 PRO HD3 H 1 3.726 0.017 . 2 . 1299 . C 38 PRO HD3 . 30099 1 897 . 3 2 48 48 PRO CA C 13 64.579 0.035 . 1 . 674 . C 38 PRO CA . 30099 1 898 . 3 2 48 48 PRO CB C 13 31.850 0.08 . 1 . 1311 . C 38 PRO CB . 30099 1 899 . 3 2 48 48 PRO CG C 13 27.307 0.059 . 1 . 1309 . C 38 PRO CG . 30099 1 900 . 3 2 48 48 PRO CD C 13 50.154 0.052 . 1 . 1298 . C 38 PRO CD . 30099 1 901 . 3 2 49 49 SER H H 1 8.530 0.007 . 1 . 357 . C 39 SER H . 30099 1 902 . 3 2 49 49 SER HA H 1 4.375 0.007 . 1 . 1084 . C 39 SER HA . 30099 1 903 . 3 2 49 49 SER HB2 H 1 4.034 0.003 . 1 . 1406 . C 39 SER HB2 . 30099 1 904 . 3 2 49 49 SER HB3 H 1 4.034 0.003 . 1 . 1407 . C 39 SER HB3 . 30099 1 905 . 3 2 49 49 SER CA C 13 61.604 0.063 . 1 . 672 . C 39 SER CA . 30099 1 906 . 3 2 49 49 SER CB C 13 62.460 0.048 . 1 . 673 . C 39 SER CB . 30099 1 907 . 3 2 49 49 SER N N 15 115.470 0.044 . 1 . 358 . C 39 SER N . 30099 1 908 . 3 2 50 50 GLN H H 1 7.847 0.01 . 1 . 366 . C 40 GLN H . 30099 1 909 . 3 2 50 50 GLN HA H 1 4.729 0.018 . 1 . 1087 . C 40 GLN HA . 30099 1 910 . 3 2 50 50 GLN HB2 H 1 1.930 0.013 . 2 . 1411 . C 40 GLN HB2 . 30099 1 911 . 3 2 50 50 GLN HB3 H 1 2.663 0.015 . 2 . 1412 . C 40 GLN HB3 . 30099 1 912 . 3 2 50 50 GLN HG2 H 1 2.434 0.01 . 2 . 1415 . C 40 GLN HG2 . 30099 1 913 . 3 2 50 50 GLN HG3 H 1 2.261 0.005 . 2 . 1414 . C 40 GLN HG3 . 30099 1 914 . 3 2 50 50 GLN CA C 13 54.817 0.035 . 1 . 675 . C 40 GLN CA . 30099 1 915 . 3 2 50 50 GLN CB C 13 28.394 0.062 . 1 . 1410 . C 40 GLN CB . 30099 1 916 . 3 2 50 50 GLN CG C 13 33.867 0.024 . 1 . 1413 . C 40 GLN CG . 30099 1 917 . 3 2 50 50 GLN N N 15 120.502 0.065 . 1 . 367 . C 40 GLN N . 30099 1 918 . 3 2 51 51 SER H H 1 7.834 0.006 . 1 . 195 . C 41 SER H . 30099 1 919 . 3 2 51 51 SER HA H 1 3.976 0.014 . 1 . 1089 . C 41 SER HA . 30099 1 920 . 3 2 51 51 SER HB2 H 1 4.050 0.023 . 2 . 1423 . C 41 SER HB2 . 30099 1 921 . 3 2 51 51 SER HB3 H 1 4.050 0.023 . 2 . 1424 . C 41 SER HB3 . 30099 1 922 . 3 2 51 51 SER CA C 13 64.293 0.026 . 1 . 676 . C 41 SER CA . 30099 1 923 . 3 2 51 51 SER CB C 13 64.115 0.046 . 1 . 1422 . C 41 SER CB . 30099 1 924 . 3 2 51 51 SER N N 15 115.884 0.032 . 1 . 196 . C 41 SER N . 30099 1 925 . 3 2 52 52 ALA H H 1 8.818 0.009 . 1 . 353 . C 42 ALA H . 30099 1 926 . 3 2 52 52 ALA HA H 1 4.041 0.011 . 1 . 822 . C 42 ALA HA . 30099 1 927 . 3 2 52 52 ALA HB1 H 1 1.396 0.007 . 1 . 823 . C 42 ALA HB1 . 30099 1 928 . 3 2 52 52 ALA HB2 H 1 1.396 0.007 . 1 . 823 . C 42 ALA HB2 . 30099 1 929 . 3 2 52 52 ALA HB3 H 1 1.396 0.007 . 1 . 823 . C 42 ALA HB3 . 30099 1 930 . 3 2 52 52 ALA CA C 13 55.922 0.024 . 1 . 677 . C 42 ALA CA . 30099 1 931 . 3 2 52 52 ALA CB C 13 17.874 0.055 . 1 . 678 . C 42 ALA CB . 30099 1 932 . 3 2 52 52 ALA N N 15 122.416 0.088 . 1 . 354 . C 42 ALA N . 30099 1 933 . 3 2 53 53 ASN H H 1 8.030 0.008 . 1 . 211 . C 43 ASN H . 30099 1 934 . 3 2 53 53 ASN HA H 1 4.530 0.005 . 1 . 1426 . C 43 ASN HA . 30099 1 935 . 3 2 53 53 ASN HB2 H 1 2.891 0.003 . 2 . 1427 . C 43 ASN HB2 . 30099 1 936 . 3 2 53 53 ASN HB3 H 1 2.891 0.003 . 2 . 1428 . C 43 ASN HB3 . 30099 1 937 . 3 2 53 53 ASN CA C 13 55.996 0.055 . 1 . 679 . C 43 ASN CA . 30099 1 938 . 3 2 53 53 ASN CB C 13 38.201 0.07 . 1 . 680 . C 43 ASN CB . 30099 1 939 . 3 2 53 53 ASN N N 15 118.847 0.038 . 1 . 212 . C 43 ASN N . 30099 1 940 . 3 2 54 54 LEU H H 1 8.880 0.008 . 1 . 326 . C 44 LEU H . 30099 1 941 . 3 2 54 54 LEU HA H 1 4.186 0.007 . 1 . 1091 . C 44 LEU HA . 30099 1 942 . 3 2 54 54 LEU HB2 H 1 1.411 0.015 . 2 . 856 . C 44 LEU HB2 . 30099 1 943 . 3 2 54 54 LEU HB3 H 1 1.948 0.008 . 2 . 857 . C 44 LEU HB3 . 30099 1 944 . 3 2 54 54 LEU HG H 1 1.866 0.007 . 1 . 859 . C 44 LEU HG . 30099 1 945 . 3 2 54 54 LEU HD11 H 1 1.008 0.009 . 2 . 861 . C 44 LEU HD11 . 30099 1 946 . 3 2 54 54 LEU HD12 H 1 1.008 0.009 . 2 . 861 . C 44 LEU HD12 . 30099 1 947 . 3 2 54 54 LEU HD13 H 1 1.008 0.009 . 2 . 861 . C 44 LEU HD13 . 30099 1 948 . 3 2 54 54 LEU HD21 H 1 0.738 0.011 . 2 . 863 . C 44 LEU HD21 . 30099 1 949 . 3 2 54 54 LEU HD22 H 1 0.738 0.011 . 2 . 863 . C 44 LEU HD22 . 30099 1 950 . 3 2 54 54 LEU HD23 H 1 0.738 0.011 . 2 . 863 . C 44 LEU HD23 . 30099 1 951 . 3 2 54 54 LEU CA C 13 57.958 0.026 . 1 . 681 . C 44 LEU CA . 30099 1 952 . 3 2 54 54 LEU CB C 13 42.279 0.054 . 1 . 855 . C 44 LEU CB . 30099 1 953 . 3 2 54 54 LEU CG C 13 27.371 0.032 . 1 . 858 . C 44 LEU CG . 30099 1 954 . 3 2 54 54 LEU CD1 C 13 22.799 0.038 . 2 . 860 . C 44 LEU CD1 . 30099 1 955 . 3 2 54 54 LEU CD2 C 13 26.254 0.015 . 2 . 862 . C 44 LEU CD2 . 30099 1 956 . 3 2 54 54 LEU N N 15 121.185 0.048 . 1 . 327 . C 44 LEU N . 30099 1 957 . 3 2 55 55 LEU H H 1 8.724 0.007 . 1 . 277 . C 45 LEU H . 30099 1 958 . 3 2 55 55 LEU HA H 1 4.168 0.007 . 1 . 745 . C 45 LEU HA . 30099 1 959 . 3 2 55 55 LEU HB2 H 1 1.965 0.008 . 2 . 747 . C 45 LEU HB2 . 30099 1 960 . 3 2 55 55 LEU HB3 H 1 1.539 0.004 . 2 . 920 . C 45 LEU HB3 . 30099 1 961 . 3 2 55 55 LEU HG H 1 1.675 0.006 . 1 . 922 . C 45 LEU HG . 30099 1 962 . 3 2 55 55 LEU HD11 H 1 0.807 0.007 . 2 . 1056 . C 45 LEU HD11 . 30099 1 963 . 3 2 55 55 LEU HD12 H 1 0.807 0.007 . 2 . 1056 . C 45 LEU HD12 . 30099 1 964 . 3 2 55 55 LEU HD13 H 1 0.807 0.007 . 2 . 1056 . C 45 LEU HD13 . 30099 1 965 . 3 2 55 55 LEU HD21 H 1 0.830 0.002 . 2 . 1059 . C 45 LEU HD21 . 30099 1 966 . 3 2 55 55 LEU HD22 H 1 0.830 0.002 . 2 . 1059 . C 45 LEU HD22 . 30099 1 967 . 3 2 55 55 LEU HD23 H 1 0.830 0.002 . 2 . 1059 . C 45 LEU HD23 . 30099 1 968 . 3 2 55 55 LEU CA C 13 57.821 0.047 . 1 . 725 . C 45 LEU CA . 30099 1 969 . 3 2 55 55 LEU CB C 13 41.868 0.045 . 1 . 726 . C 45 LEU CB . 30099 1 970 . 3 2 55 55 LEU CG C 13 27.177 0.045 . 1 . 921 . C 45 LEU CG . 30099 1 971 . 3 2 55 55 LEU CD1 C 13 25.790 0.011 . 2 . 1057 . C 45 LEU CD1 . 30099 1 972 . 3 2 55 55 LEU CD2 C 13 23.870 0.026 . 2 . 1058 . C 45 LEU CD2 . 30099 1 973 . 3 2 55 55 LEU N N 15 121.596 0.079 . 1 . 278 . C 45 LEU N . 30099 1 974 . 3 2 56 56 ALA H H 1 7.849 0.007 . 1 . 324 . C 46 ALA H . 30099 1 975 . 3 2 56 56 ALA HA H 1 4.082 0.008 . 1 . 1092 . C 46 ALA HA . 30099 1 976 . 3 2 56 56 ALA HB1 H 1 1.575 0.004 . 1 . 1117 . C 46 ALA HB1 . 30099 1 977 . 3 2 56 56 ALA HB2 H 1 1.575 0.004 . 1 . 1117 . C 46 ALA HB2 . 30099 1 978 . 3 2 56 56 ALA HB3 H 1 1.575 0.004 . 1 . 1117 . C 46 ALA HB3 . 30099 1 979 . 3 2 56 56 ALA CA C 13 55.407 0.058 . 1 . 442 . C 46 ALA CA . 30099 1 980 . 3 2 56 56 ALA CB C 13 17.696 0.031 . 1 . 441 . C 46 ALA CB . 30099 1 981 . 3 2 56 56 ALA N N 15 121.717 0.079 . 1 . 325 . C 46 ALA N . 30099 1 982 . 3 2 57 57 GLU H H 1 8.093 0.006 . 1 . 382 . C 47 GLU H . 30099 1 983 . 3 2 57 57 GLU HA H 1 4.035 0.006 . 1 . 1095 . C 47 GLU HA . 30099 1 984 . 3 2 57 57 GLU HB2 H 1 2.177 0.005 . 2 . 1434 . C 47 GLU HB2 . 30099 1 985 . 3 2 57 57 GLU HB3 H 1 2.176 0.005 . 2 . 1435 . C 47 GLU HB3 . 30099 1 986 . 3 2 57 57 GLU HG2 H 1 2.412 0.007 . 2 . 1437 . C 47 GLU HG2 . 30099 1 987 . 3 2 57 57 GLU HG3 H 1 2.407 0.008 . 2 . 1438 . C 47 GLU HG3 . 30099 1 988 . 3 2 57 57 GLU CA C 13 59.051 0.034 . 1 . 438 . C 47 GLU CA . 30099 1 989 . 3 2 57 57 GLU CB C 13 29.491 0.042 . 1 . 1433 . C 47 GLU CB . 30099 1 990 . 3 2 57 57 GLU CG C 13 36.085 0.029 . 1 . 1436 . C 47 GLU CG . 30099 1 991 . 3 2 57 57 GLU N N 15 118.840 0.032 . 1 . 383 . C 47 GLU N . 30099 1 992 . 3 2 58 58 ALA H H 1 8.151 0.008 . 1 . 281 . C 48 ALA H . 30099 1 993 . 3 2 58 58 ALA HA H 1 3.991 0.011 . 1 . 753 . C 48 ALA HA . 30099 1 994 . 3 2 58 58 ALA HB1 H 1 0.788 0.005 . 1 . 756 . C 48 ALA HB1 . 30099 1 995 . 3 2 58 58 ALA HB2 H 1 0.788 0.005 . 1 . 756 . C 48 ALA HB2 . 30099 1 996 . 3 2 58 58 ALA HB3 H 1 0.788 0.005 . 1 . 756 . C 48 ALA HB3 . 30099 1 997 . 3 2 58 58 ALA CA C 13 55.004 0.033 . 1 . 440 . C 48 ALA CA . 30099 1 998 . 3 2 58 58 ALA CB C 13 16.813 0.029 . 1 . 439 . C 48 ALA CB . 30099 1 999 . 3 2 58 58 ALA N N 15 125.019 0.016 . 1 . 282 . C 48 ALA N . 30099 1 1000 . 3 2 59 59 LYS H H 1 8.455 0.009 . 1 . 202 . C 49 LYS H . 30099 1 1001 . 3 2 59 59 LYS HA H 1 3.672 0.008 . 1 . 749 . C 49 LYS HA . 30099 1 1002 . 3 2 59 59 LYS HB2 H 1 1.679 0.007 . 2 . 751 . C 49 LYS HB2 . 30099 1 1003 . 3 2 59 59 LYS HB3 H 1 2.009 0.006 . 2 . 750 . C 49 LYS HB3 . 30099 1 1004 . 3 2 59 59 LYS HG2 H 1 1.454 0.01 . 2 . 927 . C 49 LYS HG2 . 30099 1 1005 . 3 2 59 59 LYS HG3 H 1 1.454 0.01 . 2 . 928 . C 49 LYS HG3 . 30099 1 1006 . 3 2 59 59 LYS HD2 H 1 1.606 0.004 . 2 . 936 . C 49 LYS HD2 . 30099 1 1007 . 3 2 59 59 LYS HD3 H 1 1.743 0.004 . 2 . 937 . C 49 LYS HD3 . 30099 1 1008 . 3 2 59 59 LYS HE2 H 1 3.065 0.022 . 2 . 931 . C 49 LYS HE2 . 30099 1 1009 . 3 2 59 59 LYS HE3 H 1 3.030 0.016 . 2 . 932 . C 49 LYS HE3 . 30099 1 1010 . 3 2 59 59 LYS CA C 13 58.814 0.053 . 1 . 682 . C 49 LYS CA . 30099 1 1011 . 3 2 59 59 LYS CB C 13 32.168 0.035 . 1 . 683 . C 49 LYS CB . 30099 1 1012 . 3 2 59 59 LYS CG C 13 25.093 0.023 . 1 . 926 . C 49 LYS CG . 30099 1 1013 . 3 2 59 59 LYS CD C 13 29.329 0.109 . 1 . 933 . C 49 LYS CD . 30099 1 1014 . 3 2 59 59 LYS CE C 13 42.034 0.257 . 1 . 940 . C 49 LYS CE . 30099 1 1015 . 3 2 59 59 LYS N N 15 119.593 0.065 . 1 . 203 . C 49 LYS N . 30099 1 1016 . 3 2 60 60 LYS H H 1 7.737 0.007 . 1 . 208 . C 50 LYS H . 30099 1 1017 . 3 2 60 60 LYS HA H 1 4.084 0.007 . 1 . 1096 . C 50 LYS HA . 30099 1 1018 . 3 2 60 60 LYS HB2 H 1 1.902 0.002 . 2 . 1295 . C 50 LYS HB2 . 30099 1 1019 . 3 2 60 60 LYS HB3 H 1 1.902 0.002 . 2 . 1296 . C 50 LYS HB3 . 30099 1 1020 . 3 2 60 60 LYS CA C 13 59.796 0.004 . 1 . 460 . C 50 LYS CA . 30099 1 1021 . 3 2 60 60 LYS CB C 13 32.448 0.05 . 1 . 461 . C 50 LYS CB . 30099 1 1022 . 3 2 60 60 LYS N N 15 120.249 0.083 . 1 . 209 . C 50 LYS N . 30099 1 1023 . 3 2 61 61 LEU H H 1 7.907 0.007 . 1 . 273 . C 51 LEU H . 30099 1 1024 . 3 2 61 61 LEU HA H 1 4.119 0.008 . 1 . 963 . C 51 LEU HA . 30099 1 1025 . 3 2 61 61 LEU HB2 H 1 1.527 0.005 . 2 . 966 . C 51 LEU HB2 . 30099 1 1026 . 3 2 61 61 LEU HB3 H 1 1.869 0.007 . 2 . 967 . C 51 LEU HB3 . 30099 1 1027 . 3 2 61 61 LEU HG H 1 1.328 0.007 . 1 . 969 . C 51 LEU HG . 30099 1 1028 . 3 2 61 61 LEU HD11 H 1 0.842 0.008 . 2 . 977 . C 51 LEU HD11 . 30099 1 1029 . 3 2 61 61 LEU HD12 H 1 0.842 0.008 . 2 . 977 . C 51 LEU HD12 . 30099 1 1030 . 3 2 61 61 LEU HD13 H 1 0.842 0.008 . 2 . 977 . C 51 LEU HD13 . 30099 1 1031 . 3 2 61 61 LEU HD21 H 1 0.857 0.009 . 2 . 979 . C 51 LEU HD21 . 30099 1 1032 . 3 2 61 61 LEU HD22 H 1 0.857 0.009 . 2 . 979 . C 51 LEU HD22 . 30099 1 1033 . 3 2 61 61 LEU HD23 H 1 0.857 0.009 . 2 . 979 . C 51 LEU HD23 . 30099 1 1034 . 3 2 61 61 LEU CA C 13 57.625 0.023 . 1 . 462 . C 51 LEU CA . 30099 1 1035 . 3 2 61 61 LEU CB C 13 41.805 0.029 . 1 . 463 . C 51 LEU CB . 30099 1 1036 . 3 2 61 61 LEU CG C 13 26.730 0.046 . 1 . 968 . C 51 LEU CG . 30099 1 1037 . 3 2 61 61 LEU CD1 C 13 25.341 0.0 . 2 . 976 . C 51 LEU CD1 . 30099 1 1038 . 3 2 61 61 LEU CD2 C 13 23.029 0.115 . 2 . 978 . C 51 LEU CD2 . 30099 1 1039 . 3 2 61 61 LEU N N 15 122.923 0.076 . 1 . 274 . C 51 LEU N . 30099 1 1040 . 3 2 62 62 ASN H H 1 8.601 0.008 . 1 . 246 . C 52 ASN H . 30099 1 1041 . 3 2 62 62 ASN HA H 1 3.782 0.02 . 1 . 1098 . C 52 ASN HA . 30099 1 1042 . 3 2 62 62 ASN HB2 H 1 2.379 0.011 . 2 . 1312 . C 52 ASN HB2 . 30099 1 1043 . 3 2 62 62 ASN HB3 H 1 3.204 0.009 . 2 . 1313 . C 52 ASN HB3 . 30099 1 1044 . 3 2 62 62 ASN CA C 13 58.019 0.089 . 1 . 684 . C 52 ASN CA . 30099 1 1045 . 3 2 62 62 ASN CB C 13 41.349 0.057 . 1 . 685 . C 52 ASN CB . 30099 1 1046 . 3 2 62 62 ASN N N 15 117.530 0.062 . 1 . 247 . C 52 ASN N . 30099 1 1047 . 3 2 63 63 ASP H H 1 8.495 0.004 . 1 . 217 . C 53 ASP H . 30099 1 1048 . 3 2 63 63 ASP HA H 1 4.410 0.01 . 1 . 1100 . C 53 ASP HA . 30099 1 1049 . 3 2 63 63 ASP HB2 H 1 2.726 0.006 . 2 . 1443 . C 53 ASP HB2 . 30099 1 1050 . 3 2 63 63 ASP HB3 H 1 2.725 0.006 . 2 . 1442 . C 53 ASP HB3 . 30099 1 1051 . 3 2 63 63 ASP CA C 13 56.819 0.032 . 1 . 468 . C 53 ASP CA . 30099 1 1052 . 3 2 63 63 ASP CB C 13 39.683 0.164 . 1 . 724 . C 53 ASP CB . 30099 1 1053 . 3 2 63 63 ASP N N 15 120.166 0.053 . 1 . 218 . C 53 ASP N . 30099 1 1054 . 3 2 64 64 ALA H H 1 8.033 0.005 . 1 . 250 . C 54 ALA H . 30099 1 1055 . 3 2 64 64 ALA HA H 1 4.232 0.007 . 1 . 1103 . C 54 ALA HA . 30099 1 1056 . 3 2 64 64 ALA HB1 H 1 1.554 0.003 . 1 . 1119 . C 54 ALA HB1 . 30099 1 1057 . 3 2 64 64 ALA HB2 H 1 1.554 0.003 . 1 . 1119 . C 54 ALA HB2 . 30099 1 1058 . 3 2 64 64 ALA HB3 H 1 1.554 0.003 . 1 . 1119 . C 54 ALA HB3 . 30099 1 1059 . 3 2 64 64 ALA CA C 13 54.140 0.017 . 1 . 470 . C 54 ALA CA . 30099 1 1060 . 3 2 64 64 ALA CB C 13 18.430 0.033 . 1 . 469 . C 54 ALA CB . 30099 1 1061 . 3 2 64 64 ALA N N 15 123.644 0.081 . 1 . 251 . C 54 ALA N . 30099 1 1062 . 3 2 65 65 GLN H H 1 7.454 0.007 . 1 . 193 . C 55 GLN H . 30099 1 1063 . 3 2 65 65 GLN HA H 1 4.374 0.008 . 1 . 1017 . C 55 GLN HA . 30099 1 1064 . 3 2 65 65 GLN CA C 13 54.957 0.059 . 1 . 471 . C 55 GLN CA . 30099 1 1065 . 3 2 65 65 GLN CB C 13 28.371 0.054 . 1 . 472 . C 55 GLN CB . 30099 1 1066 . 3 2 65 65 GLN N N 15 115.231 0.052 . 1 . 194 . C 55 GLN N . 30099 1 1067 . 3 2 66 66 ALA H H 1 7.149 0.009 . 1 . 184 . C 56 ALA H . 30099 1 1068 . 3 2 66 66 ALA HA H 1 4.310 0.008 . 1 . 1112 . C 56 ALA HA . 30099 1 1069 . 3 2 66 66 ALA HB1 H 1 1.390 0.007 . 1 . 1121 . C 56 ALA HB1 . 30099 1 1070 . 3 2 66 66 ALA HB2 H 1 1.390 0.007 . 1 . 1121 . C 56 ALA HB2 . 30099 1 1071 . 3 2 66 66 ALA HB3 H 1 1.390 0.007 . 1 . 1121 . C 56 ALA HB3 . 30099 1 1072 . 3 2 66 66 ALA CA C 13 50.932 0.013 . 1 . 688 . C 56 ALA CA . 30099 1 1073 . 3 2 66 66 ALA CB C 13 17.869 0.007 . 1 . 689 . C 56 ALA CB . 30099 1 1074 . 3 2 66 66 ALA N N 15 124.316 0.071 . 1 . 185 . C 56 ALA N . 30099 1 stop_ save_