data_11428 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11428 _Entry.Title ; 1H, 15N chemical shift assignments for a disulfide-deficient mutant of the starch-binding domain of glucoamylase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-13 _Entry.Accession_date 2011-02-14 _Entry.Last_release_date 2011-09-28 _Entry.Original_release_date 2011-09-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.0.46 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Hayuki Sugimoto . . . 11428 2 Yasuo Noda . . . 11428 3 Shin-ichi Segawa . . . 11428 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Graduate school of Science and Technology, Kwansei Gakuin University' . 11428 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11428 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 109 11428 '1H chemical shifts' 616 11428 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-09-28 2011-02-13 original author . 11428 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4011 'Chemical shift assignments of the wild-type starch-binding domain of Aspersillus niger glucoamylase' 11428 PDB 1KUM 'Solution structure of the wild-type starch-binding domain of Aspergillus niger glucoamylase' 11428 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11428 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21801731 _Citation.Full_citation . _Citation.Title 'NMR analysis of a kinetically trapped intermediate of a disulfide-deficient mutant of the starch-binding domain of glucoamylase' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 412 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 304 _Citation.Page_last 315 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hayuki Sugimoto . . . 11428 1 2 Yasuo Noda . . . 11428 1 3 Shin-ichi Segawa . . . 11428 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'aromatic cluster' 11428 1 'disulfide bond' 11428 1 NMR 11428 1 'refolding intermediate' 11428 1 'starch-binding domain' 11428 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11428 _Assembly.ID 1 _Assembly.Name 'a disulfide-deficient mutant of the starch-binding domain of glucoamylase' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'a disulfide-deficient mutant of the starch-binding domain of glucoamylase' 1 $entity A . yes native no no . . . 11428 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 11428 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'a disulfide-deficient mutant of the starch-binding domain of glucoamylase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TSGTTPTAVAVTFDLTATTT YGENIYLVGSISQLGDWETS DGIALSADKYTSSDPLWYVT VTLPAGESFEYKFIRIESDD SVEWESDPNREYTVPQAGGT STATVTDTWR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; This molecule is a mutant protein (C3G and C98G) of the starch-binding domain of Aspergillus niger glucoamylase (residues 507-616). ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'the starch-binding domain of glucoamylase' _Entity.Mutation 'C3G and C98G' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12100 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4011 . "Starch binding domain" . . . . . 97.27 108 99.07 99.07 4.14e-67 . . . . 11428 1 2 no PDB 1AC0 . "Glucoamylase, Granular Starch-Binding Domain Complex With Cyclodextrin, Nmr, Minimized Average Structure" . . . . . 97.27 108 99.07 99.07 4.14e-67 . . . . 11428 1 3 no PDB 1ACZ . "Glucoamylase, Granular Starch-Binding Domain Complex With Cyclodextrin, Nmr, 5 Structures" . . . . . 96.36 108 99.06 99.06 5.09e-66 . . . . 11428 1 4 no PDB 1KUL . "Glucoamylase, Granular Starch-Binding Domain, Nmr, 5 Structures" . . . . . 97.27 108 99.07 99.07 4.14e-67 . . . . 11428 1 5 no PDB 1KUM . "Glucoamylase, Granular Starch-Binding Domain, Nmr, Minimized Average Structure" . . . . . 97.27 108 99.07 99.07 4.14e-67 . . . . 11428 1 6 no EMBL CAA25219 . "glucoamylase G1 [Aspergillus niger]" . . . . . 100.00 640 98.18 98.18 2.53e-63 . . . . 11428 1 7 no EMBL CAA25303 . "preproglucoamylase G1 [Aspergillus niger]" . . . . . 100.00 640 98.18 98.18 2.53e-63 . . . . 11428 1 8 no EMBL CAK38411 . "glucan 1,4-alpha-glucosidase glaA-Aspergillus niger [Aspergillus niger]" . . . . . 100.00 640 98.18 98.18 2.53e-63 . . . . 11428 1 9 no GB AAB59296 . "preproglucoamylase G1 [Aspergillus awamori]" . . . . . 100.00 640 98.18 98.18 2.53e-63 . . . . 11428 1 10 no GB AAP04499 . "glucoamylase [Aspergillus niger]" . . . . . 100.00 639 98.18 98.18 2.57e-63 . . . . 11428 1 11 no GB AAT58037 . "glucoamylase [Aspergillus ficuum]" . . . . . 99.09 640 98.17 98.17 9.16e-63 . . . . 11428 1 12 no GB AAT67041 . "glucoamylase [Aspergillus niger]" . . . . . 100.00 640 97.27 97.27 8.79e-63 . . . . 11428 1 13 no GB ABV82763 . "glucoamylase [synthetic construct]" . . . . . 100.00 649 98.18 98.18 2.65e-63 . . . . 11428 1 14 no PRF 1008149A . "glucoamylase G1" . . . . . 100.00 614 98.18 98.18 2.40e-63 . . . . 11428 1 15 no REF XP_001390530 . "glucoamylase [Aspergillus niger CBS 513.88]" . . . . . 100.00 640 98.18 98.18 2.53e-63 . . . . 11428 1 16 no SP P69327 . "RecName: Full=Glucoamylase; AltName: Full=1,4-alpha-D-glucan glucohydrolase; AltName: Full=Glucan 1,4-alpha-glucosidase; Flags:" . . . . . 100.00 640 98.18 98.18 2.53e-63 . . . . 11428 1 17 no SP P69328 . "RecName: Full=Glucoamylase; AltName: Full=1,4-alpha-D-glucan glucohydrolase; AltName: Full=Glucan 1,4-alpha-glucosidase; Flags:" . . . . . 100.00 640 98.18 98.18 2.53e-63 . . . . 11428 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'carbohydrate-binding activity' 11428 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 . THR . 11428 1 2 . SER . 11428 1 3 . GLY . 11428 1 4 . THR . 11428 1 5 . THR . 11428 1 6 . PRO . 11428 1 7 . THR . 11428 1 8 . ALA . 11428 1 9 . VAL . 11428 1 10 . ALA . 11428 1 11 . VAL . 11428 1 12 . THR . 11428 1 13 . PHE . 11428 1 14 . ASP . 11428 1 15 . LEU . 11428 1 16 . THR . 11428 1 17 . ALA . 11428 1 18 . THR . 11428 1 19 . THR . 11428 1 20 . THR . 11428 1 21 . TYR . 11428 1 22 . GLY . 11428 1 23 . GLU . 11428 1 24 . ASN . 11428 1 25 . ILE . 11428 1 26 . TYR . 11428 1 27 . LEU . 11428 1 28 . VAL . 11428 1 29 . GLY . 11428 1 30 . SER . 11428 1 31 . ILE . 11428 1 32 . SER . 11428 1 33 . GLN . 11428 1 34 . LEU . 11428 1 35 . GLY . 11428 1 36 . ASP . 11428 1 37 . TRP . 11428 1 38 . GLU . 11428 1 39 . THR . 11428 1 40 . SER . 11428 1 41 . ASP . 11428 1 42 . GLY . 11428 1 43 . ILE . 11428 1 44 . ALA . 11428 1 45 . LEU . 11428 1 46 . SER . 11428 1 47 . ALA . 11428 1 48 . ASP . 11428 1 49 . LYS . 11428 1 50 . TYR . 11428 1 51 . THR . 11428 1 52 . SER . 11428 1 53 . SER . 11428 1 54 . ASP . 11428 1 55 . PRO . 11428 1 56 . LEU . 11428 1 57 . TRP . 11428 1 58 . TYR . 11428 1 59 . VAL . 11428 1 60 . THR . 11428 1 61 . VAL . 11428 1 62 . THR . 11428 1 63 . LEU . 11428 1 64 . PRO . 11428 1 65 . ALA . 11428 1 66 . GLY . 11428 1 67 . GLU . 11428 1 68 . SER . 11428 1 69 . PHE . 11428 1 70 . GLU . 11428 1 71 . TYR . 11428 1 72 . LYS . 11428 1 73 . PHE . 11428 1 74 . ILE . 11428 1 75 . ARG . 11428 1 76 . ILE . 11428 1 77 . GLU . 11428 1 78 . SER . 11428 1 79 . ASP . 11428 1 80 . ASP . 11428 1 81 . SER . 11428 1 82 . VAL . 11428 1 83 . GLU . 11428 1 84 . TRP . 11428 1 85 . GLU . 11428 1 86 . SER . 11428 1 87 . ASP . 11428 1 88 . PRO . 11428 1 89 . ASN . 11428 1 90 . ARG . 11428 1 91 . GLU . 11428 1 92 . TYR . 11428 1 93 . THR . 11428 1 94 . VAL . 11428 1 95 . PRO . 11428 1 96 . GLN . 11428 1 97 . ALA . 11428 1 98 . GLY . 11428 1 99 . GLY . 11428 1 100 . THR . 11428 1 101 . SER . 11428 1 102 . THR . 11428 1 103 . ALA . 11428 1 104 . THR . 11428 1 105 . VAL . 11428 1 106 . THR . 11428 1 107 . ASP . 11428 1 108 . THR . 11428 1 109 . TRP . 11428 1 110 . ARG . 11428 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 . THR 1 1 11428 1 . SER 2 2 11428 1 . GLY 3 3 11428 1 . THR 4 4 11428 1 . THR 5 5 11428 1 . PRO 6 6 11428 1 . THR 7 7 11428 1 . ALA 8 8 11428 1 . VAL 9 9 11428 1 . ALA 10 10 11428 1 . VAL 11 11 11428 1 . THR 12 12 11428 1 . PHE 13 13 11428 1 . ASP 14 14 11428 1 . LEU 15 15 11428 1 . THR 16 16 11428 1 . ALA 17 17 11428 1 . THR 18 18 11428 1 . THR 19 19 11428 1 . THR 20 20 11428 1 . TYR 21 21 11428 1 . GLY 22 22 11428 1 . GLU 23 23 11428 1 . ASN 24 24 11428 1 . ILE 25 25 11428 1 . TYR 26 26 11428 1 . LEU 27 27 11428 1 . VAL 28 28 11428 1 . GLY 29 29 11428 1 . SER 30 30 11428 1 . ILE 31 31 11428 1 . SER 32 32 11428 1 . GLN 33 33 11428 1 . LEU 34 34 11428 1 . GLY 35 35 11428 1 . ASP 36 36 11428 1 . TRP 37 37 11428 1 . GLU 38 38 11428 1 . THR 39 39 11428 1 . SER 40 40 11428 1 . ASP 41 41 11428 1 . GLY 42 42 11428 1 . ILE 43 43 11428 1 . ALA 44 44 11428 1 . LEU 45 45 11428 1 . SER 46 46 11428 1 . ALA 47 47 11428 1 . ASP 48 48 11428 1 . LYS 49 49 11428 1 . TYR 50 50 11428 1 . THR 51 51 11428 1 . SER 52 52 11428 1 . SER 53 53 11428 1 . ASP 54 54 11428 1 . PRO 55 55 11428 1 . LEU 56 56 11428 1 . TRP 57 57 11428 1 . TYR 58 58 11428 1 . VAL 59 59 11428 1 . THR 60 60 11428 1 . VAL 61 61 11428 1 . THR 62 62 11428 1 . LEU 63 63 11428 1 . PRO 64 64 11428 1 . ALA 65 65 11428 1 . GLY 66 66 11428 1 . GLU 67 67 11428 1 . SER 68 68 11428 1 . PHE 69 69 11428 1 . GLU 70 70 11428 1 . TYR 71 71 11428 1 . LYS 72 72 11428 1 . PHE 73 73 11428 1 . ILE 74 74 11428 1 . ARG 75 75 11428 1 . ILE 76 76 11428 1 . GLU 77 77 11428 1 . SER 78 78 11428 1 . ASP 79 79 11428 1 . ASP 80 80 11428 1 . SER 81 81 11428 1 . VAL 82 82 11428 1 . GLU 83 83 11428 1 . TRP 84 84 11428 1 . GLU 85 85 11428 1 . SER 86 86 11428 1 . ASP 87 87 11428 1 . PRO 88 88 11428 1 . ASN 89 89 11428 1 . ARG 90 90 11428 1 . GLU 91 91 11428 1 . TYR 92 92 11428 1 . THR 93 93 11428 1 . VAL 94 94 11428 1 . PRO 95 95 11428 1 . GLN 96 96 11428 1 . ALA 97 97 11428 1 . GLY 98 98 11428 1 . GLY 99 99 11428 1 . THR 100 100 11428 1 . SER 101 101 11428 1 . THR 102 102 11428 1 . ALA 103 103 11428 1 . THR 104 104 11428 1 . VAL 105 105 11428 1 . THR 106 106 11428 1 . ASP 107 107 11428 1 . THR 108 108 11428 1 . TRP 109 109 11428 1 . ARG 110 110 11428 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 11428 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 5061 organism . 'Aspergillus niger' 'Aspergillus niger' . . Eukaryota Fungi Aspergillus niger . . . . . . . . . . . . . . . . . . . . . 11428 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 11428 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . pQE30 . . . . . . 11428 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11428 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'a disulfide-deficient mutant of the starch-binding domain of glucoamylase' '[U-99% 15N]' . . 1 $entity . protein 1 . . mM . . . . 11428 1 2 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 11428 1 3 H2O . . . . . . solvent 95 . . % . . . . 11428 1 4 D2O . . . . . . solvent 5 . . % . . . . 11428 1 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 11428 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.08 . M 11428 1 pH 7.0 . pH 11428 1 pressure 1 . atm 11428 1 temperature 278 . K 11428 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11428 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11428 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11428 1 processing 11428 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11428 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11428 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11428 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11428 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11428 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 11428 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 11428 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11428 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11428 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11428 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11428 1 5 '3D 1H-15N HSQC-NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11428 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11428 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11428 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.96 internal direct 1.000000000 . . . . . . . . . 11428 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 11428 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11428 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 11428 1 2 '3D 1H-15N NOESY' 1 $sample_1 isotropic 11428 1 3 '3D 1H-15N TOCSY' 1 $sample_1 isotropic 11428 1 4 '2D DQF-COSY' 1 $sample_1 isotropic 11428 1 5 '3D 1H-15N HSQC-NOESY-HSQC' 1 $sample_1 isotropic 11428 1 6 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11428 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 4 4 THR H H 1 8.23 0.03 . 5 . . . . 4 THR H . 11428 1 2 . 1 1 4 4 THR HA H 1 4.40 0.03 . 5 . . . . 4 THR HA . 11428 1 3 . 1 1 4 4 THR HB H 1 4.18 0.03 . 5 . . . . 4 THR HB . 11428 1 4 . 1 1 4 4 THR HG21 H 1 1.18 0.03 . 5 . . . . 4 THR MG . 11428 1 5 . 1 1 4 4 THR HG22 H 1 1.18 0.03 . 5 . . . . 4 THR MG . 11428 1 6 . 1 1 4 4 THR HG23 H 1 1.18 0.03 . 5 . . . . 4 THR MG . 11428 1 7 . 1 1 4 4 THR N N 15 114.0 0.1 . 5 . . . . 4 THR N . 11428 1 8 . 1 1 5 5 THR H H 1 8.46 0.03 . 5 . . . . 5 THR H . 11428 1 9 . 1 1 5 5 THR HA H 1 4.43 0.03 . 5 . . . . 5 THR HA . 11428 1 10 . 1 1 5 5 THR HB H 1 4.18 0.03 . 5 . . . . 5 THR HB . 11428 1 11 . 1 1 5 5 THR HG21 H 1 1.28 0.03 . 5 . . . . 5 THR MG . 11428 1 12 . 1 1 5 5 THR HG22 H 1 1.28 0.03 . 5 . . . . 5 THR MG . 11428 1 13 . 1 1 5 5 THR HG23 H 1 1.28 0.03 . 5 . . . . 5 THR MG . 11428 1 14 . 1 1 5 5 THR N N 15 116.4 0.1 . 5 . . . . 5 THR N . 11428 1 15 . 1 1 7 7 THR H H 1 8.42 0.03 . 1 . . . . 7 THR H . 11428 1 16 . 1 1 7 7 THR HA H 1 4.25 0.03 . 1 . . . . 7 THR HA . 11428 1 17 . 1 1 7 7 THR HG21 H 1 1.22 0.03 . 1 . . . . 7 THR MG . 11428 1 18 . 1 1 7 7 THR HG22 H 1 1.22 0.03 . 1 . . . . 7 THR MG . 11428 1 19 . 1 1 7 7 THR HG23 H 1 1.22 0.03 . 1 . . . . 7 THR MG . 11428 1 20 . 1 1 7 7 THR N N 15 114.8 0.1 . 1 . . . . 7 THR N . 11428 1 21 . 1 1 8 8 ALA H H 1 8.13 0.03 . 1 . . . . 8 ALA H . 11428 1 22 . 1 1 8 8 ALA HA H 1 4.67 0.03 . 1 . . . . 8 ALA HA . 11428 1 23 . 1 1 8 8 ALA HB1 H 1 1.21 0.03 . 1 . . . . 8 ALA MB . 11428 1 24 . 1 1 8 8 ALA HB2 H 1 1.21 0.03 . 1 . . . . 8 ALA MB . 11428 1 25 . 1 1 8 8 ALA HB3 H 1 1.21 0.03 . 1 . . . . 8 ALA MB . 11428 1 26 . 1 1 8 8 ALA N N 15 127.0 0.1 . 1 . . . . 8 ALA N . 11428 1 27 . 1 1 9 9 VAL H H 1 9.12 0.03 . 1 . . . . 9 VAL H . 11428 1 28 . 1 1 9 9 VAL HA H 1 4.08 0.03 . 1 . . . . 9 VAL HA . 11428 1 29 . 1 1 9 9 VAL HB H 1 1.71 0.03 . 1 . . . . 9 VAL HB . 11428 1 30 . 1 1 9 9 VAL HG11 H 1 0.80 0.03 . 2 . . . . 9 VAL MG1 . 11428 1 31 . 1 1 9 9 VAL HG12 H 1 0.80 0.03 . 2 . . . . 9 VAL MG1 . 11428 1 32 . 1 1 9 9 VAL HG13 H 1 0.80 0.03 . 2 . . . . 9 VAL MG1 . 11428 1 33 . 1 1 9 9 VAL HG21 H 1 0.48 0.03 . 2 . . . . 9 VAL MG2 . 11428 1 34 . 1 1 9 9 VAL HG22 H 1 0.48 0.03 . 2 . . . . 9 VAL MG2 . 11428 1 35 . 1 1 9 9 VAL HG23 H 1 0.48 0.03 . 2 . . . . 9 VAL MG2 . 11428 1 36 . 1 1 9 9 VAL N N 15 123.1 0.1 . 1 . . . . 9 VAL N . 11428 1 37 . 1 1 10 10 ALA H H 1 8.28 0.03 . 1 . . . . 10 ALA H . 11428 1 38 . 1 1 10 10 ALA HA H 1 4.51 0.03 . 1 . . . . 10 ALA HA . 11428 1 39 . 1 1 10 10 ALA HB1 H 1 1.27 0.03 . 1 . . . . 10 ALA MB . 11428 1 40 . 1 1 10 10 ALA HB2 H 1 1.27 0.03 . 1 . . . . 10 ALA MB . 11428 1 41 . 1 1 10 10 ALA HB3 H 1 1.27 0.03 . 1 . . . . 10 ALA MB . 11428 1 42 . 1 1 10 10 ALA N N 15 129.7 0.1 . 1 . . . . 10 ALA N . 11428 1 43 . 1 1 11 11 VAL H H 1 9.27 0.03 . 1 . . . . 11 VAL H . 11428 1 44 . 1 1 11 11 VAL HA H 1 4.44 0.03 . 1 . . . . 11 VAL HA . 11428 1 45 . 1 1 11 11 VAL HB H 1 2.16 0.03 . 1 . . . . 11 VAL HB . 11428 1 46 . 1 1 11 11 VAL HG11 H 1 1.02 0.03 . 2 . . . . 11 VAL MG1 . 11428 1 47 . 1 1 11 11 VAL HG12 H 1 1.02 0.03 . 2 . . . . 11 VAL MG1 . 11428 1 48 . 1 1 11 11 VAL HG13 H 1 1.02 0.03 . 2 . . . . 11 VAL MG1 . 11428 1 49 . 1 1 11 11 VAL HG21 H 1 0.00 0.03 . 2 . . . . 11 VAL MG2 . 11428 1 50 . 1 1 11 11 VAL HG22 H 1 0.00 0.03 . 2 . . . . 11 VAL MG2 . 11428 1 51 . 1 1 11 11 VAL HG23 H 1 0.00 0.03 . 2 . . . . 11 VAL MG2 . 11428 1 52 . 1 1 11 11 VAL N N 15 132.9 0.1 . 1 . . . . 11 VAL N . 11428 1 53 . 1 1 12 12 THR H H 1 9.27 0.03 . 1 . . . . 12 THR H . 11428 1 54 . 1 1 12 12 THR HA H 1 5.11 0.03 . 1 . . . . 12 THR HA . 11428 1 55 . 1 1 12 12 THR HB H 1 4.03 0.03 . 1 . . . . 12 THR HB . 11428 1 56 . 1 1 12 12 THR HG21 H 1 1.22 0.03 . 1 . . . . 12 THR MG . 11428 1 57 . 1 1 12 12 THR HG22 H 1 1.22 0.03 . 1 . . . . 12 THR MG . 11428 1 58 . 1 1 12 12 THR HG23 H 1 1.22 0.03 . 1 . . . . 12 THR MG . 11428 1 59 . 1 1 12 12 THR N N 15 125.6 0.1 . 1 . . . . 12 THR N . 11428 1 60 . 1 1 13 13 PHE H H 1 9.70 0.03 . 1 . . . . 13 PHE H . 11428 1 61 . 1 1 13 13 PHE HA H 1 4.73 0.03 . 1 . . . . 13 PHE HA . 11428 1 62 . 1 1 13 13 PHE HB2 H 1 3.20 0.03 . 2 . . . . 13 PHE HB2 . 11428 1 63 . 1 1 13 13 PHE HD1 H 1 7.17 0.03 . 3 . . . . 13 PHE HD1 . 11428 1 64 . 1 1 13 13 PHE HD2 H 1 7.17 0.03 . 3 . . . . 13 PHE HD2 . 11428 1 65 . 1 1 13 13 PHE HE1 H 1 6.38 0.03 . 3 . . . . 13 PHE HE1 . 11428 1 66 . 1 1 13 13 PHE HE2 H 1 6.38 0.03 . 3 . . . . 13 PHE HE2 . 11428 1 67 . 1 1 13 13 PHE HZ H 1 6.52 0.03 . 1 . . . . 13 PHE HZ . 11428 1 68 . 1 1 13 13 PHE N N 15 128.8 0.1 . 1 . . . . 13 PHE N . 11428 1 69 . 1 1 14 14 ASP H H 1 8.94 0.03 . 1 . . . . 14 ASP H . 11428 1 70 . 1 1 14 14 ASP HA H 1 5.33 0.03 . 1 . . . . 14 ASP HA . 11428 1 71 . 1 1 14 14 ASP HB2 H 1 2.54 0.03 . 2 . . . . 14 ASP HB2 . 11428 1 72 . 1 1 14 14 ASP N N 15 124.4 0.1 . 1 . . . . 14 ASP N . 11428 1 73 . 1 1 15 15 LEU H H 1 9.60 0.03 . 1 . . . . 15 LEU H . 11428 1 74 . 1 1 15 15 LEU HA H 1 5.08 0.03 . 1 . . . . 15 LEU HA . 11428 1 75 . 1 1 15 15 LEU HB2 H 1 2.24 0.03 . 2 . . . . 15 LEU HB2 . 11428 1 76 . 1 1 15 15 LEU HB3 H 1 0.53 0.03 . 2 . . . . 15 LEU HB3 . 11428 1 77 . 1 1 15 15 LEU HD11 H 1 0.44 0.03 . 2 . . . . 15 LEU MD1 . 11428 1 78 . 1 1 15 15 LEU HD12 H 1 0.44 0.03 . 2 . . . . 15 LEU MD1 . 11428 1 79 . 1 1 15 15 LEU HD13 H 1 0.44 0.03 . 2 . . . . 15 LEU MD1 . 11428 1 80 . 1 1 15 15 LEU HD21 H 1 0.17 0.03 . 2 . . . . 15 LEU MD2 . 11428 1 81 . 1 1 15 15 LEU HD22 H 1 0.17 0.03 . 2 . . . . 15 LEU MD2 . 11428 1 82 . 1 1 15 15 LEU HD23 H 1 0.17 0.03 . 2 . . . . 15 LEU MD2 . 11428 1 83 . 1 1 15 15 LEU HG H 1 1.08 0.03 . 1 . . . . 15 LEU HG . 11428 1 84 . 1 1 15 15 LEU N N 15 128.5 0.1 . 1 . . . . 15 LEU N . 11428 1 85 . 1 1 16 16 THR H H 1 8.97 0.03 . 1 . . . . 16 THR H . 11428 1 86 . 1 1 16 16 THR HA H 1 4.86 0.03 . 1 . . . . 16 THR HA . 11428 1 87 . 1 1 16 16 THR HB H 1 4.32 0.03 . 1 . . . . 16 THR HB . 11428 1 88 . 1 1 16 16 THR HG21 H 1 1.26 0.03 . 1 . . . . 16 THR MG . 11428 1 89 . 1 1 16 16 THR HG22 H 1 1.26 0.03 . 1 . . . . 16 THR MG . 11428 1 90 . 1 1 16 16 THR HG23 H 1 1.26 0.03 . 1 . . . . 16 THR MG . 11428 1 91 . 1 1 16 16 THR N N 15 125.2 0.1 . 1 . . . . 16 THR N . 11428 1 92 . 1 1 17 17 ALA H H 1 9.01 0.03 . 1 . . . . 17 ALA H . 11428 1 93 . 1 1 17 17 ALA HA H 1 4.50 0.03 . 1 . . . . 17 ALA HA . 11428 1 94 . 1 1 17 17 ALA HB1 H 1 1.04 0.03 . 1 . . . . 17 ALA MB . 11428 1 95 . 1 1 17 17 ALA HB2 H 1 1.04 0.03 . 1 . . . . 17 ALA MB . 11428 1 96 . 1 1 17 17 ALA HB3 H 1 1.04 0.03 . 1 . . . . 17 ALA MB . 11428 1 97 . 1 1 17 17 ALA N N 15 132.5 0.1 . 1 . . . . 17 ALA N . 11428 1 98 . 1 1 18 18 THR H H 1 8.75 0.03 . 1 . . . . 18 THR H . 11428 1 99 . 1 1 18 18 THR HA H 1 4.88 0.03 . 1 . . . . 18 THR HA . 11428 1 100 . 1 1 18 18 THR HB H 1 4.04 0.03 . 1 . . . . 18 THR HB . 11428 1 101 . 1 1 18 18 THR HG21 H 1 1.27 0.03 . 1 . . . . 18 THR MG . 11428 1 102 . 1 1 18 18 THR HG22 H 1 1.27 0.03 . 1 . . . . 18 THR MG . 11428 1 103 . 1 1 18 18 THR HG23 H 1 1.27 0.03 . 1 . . . . 18 THR MG . 11428 1 104 . 1 1 18 18 THR N N 15 119.3 0.1 . 1 . . . . 18 THR N . 11428 1 105 . 1 1 19 19 THR H H 1 9.04 0.03 . 1 . . . . 19 THR H . 11428 1 106 . 1 1 19 19 THR HA H 1 4.72 0.03 . 1 . . . . 19 THR HA . 11428 1 107 . 1 1 19 19 THR N N 15 120.0 0.1 . 1 . . . . 19 THR N . 11428 1 108 . 1 1 20 20 THR H H 1 8.87 0.03 . 1 . . . . 20 THR H . 11428 1 109 . 1 1 20 20 THR HA H 1 4.61 0.03 . 1 . . . . 20 THR HA . 11428 1 110 . 1 1 20 20 THR HB H 1 4.23 0.03 . 1 . . . . 20 THR HB . 11428 1 111 . 1 1 20 20 THR HG21 H 1 1.15 0.03 . 1 . . . . 20 THR MG . 11428 1 112 . 1 1 20 20 THR HG22 H 1 1.15 0.03 . 1 . . . . 20 THR MG . 11428 1 113 . 1 1 20 20 THR HG23 H 1 1.15 0.03 . 1 . . . . 20 THR MG . 11428 1 114 . 1 1 20 20 THR N N 15 114.0 0.1 . 1 . . . . 20 THR N . 11428 1 115 . 1 1 21 21 TYR H H 1 8.48 0.03 . 1 . . . . 21 TYR H . 11428 1 116 . 1 1 21 21 TYR HA H 1 4.28 0.03 . 1 . . . . 21 TYR HA . 11428 1 117 . 1 1 21 21 TYR HB2 H 1 3.07 0.03 . 2 . . . . 21 TYR HB2 . 11428 1 118 . 1 1 21 21 TYR HB3 H 1 2.89 0.03 . 2 . . . . 21 TYR HB3 . 11428 1 119 . 1 1 21 21 TYR HD1 H 1 7.10 0.03 . 3 . . . . 21 TYR HD1 . 11428 1 120 . 1 1 21 21 TYR HD2 H 1 7.10 0.03 . 3 . . . . 21 TYR HD2 . 11428 1 121 . 1 1 21 21 TYR HE1 H 1 6.83 0.03 . 3 . . . . 21 TYR HE1 . 11428 1 122 . 1 1 21 21 TYR HE2 H 1 6.83 0.03 . 3 . . . . 21 TYR HE2 . 11428 1 123 . 1 1 21 21 TYR N N 15 122.9 0.1 . 1 . . . . 21 TYR N . 11428 1 124 . 1 1 22 22 GLY H H 1 8.78 0.03 . 1 . . . . 22 GLY H . 11428 1 125 . 1 1 22 22 GLY HA2 H 1 3.89 0.03 . 2 . . . . 22 GLY HA2 . 11428 1 126 . 1 1 22 22 GLY HA3 H 1 3.34 0.03 . 2 . . . . 22 GLY HA3 . 11428 1 127 . 1 1 22 22 GLY N N 15 116.8 0.1 . 1 . . . . 22 GLY N . 11428 1 128 . 1 1 23 23 GLU H H 1 7.58 0.03 . 1 . . . . 23 GLU H . 11428 1 129 . 1 1 23 23 GLU HA H 1 4.64 0.03 . 1 . . . . 23 GLU HA . 11428 1 130 . 1 1 23 23 GLU HB2 H 1 1.99 0.03 . 2 . . . . 23 GLU HB2 . 11428 1 131 . 1 1 23 23 GLU HB3 H 1 1.77 0.03 . 2 . . . . 23 GLU HB3 . 11428 1 132 . 1 1 23 23 GLU N N 15 119.7 0.1 . 1 . . . . 23 GLU N . 11428 1 133 . 1 1 24 24 ASN H H 1 8.17 0.03 . 1 . . . . 24 ASN H . 11428 1 134 . 1 1 24 24 ASN HA H 1 5.22 0.03 . 1 . . . . 24 ASN HA . 11428 1 135 . 1 1 24 24 ASN HB2 H 1 2.72 0.03 . 2 . . . . 24 ASN HB2 . 11428 1 136 . 1 1 24 24 ASN HB3 H 1 2.51 0.03 . 2 . . . . 24 ASN HB3 . 11428 1 137 . 1 1 24 24 ASN HD21 H 1 7.80 0.03 . 2 . . . . 24 ASN HD21 . 11428 1 138 . 1 1 24 24 ASN HD22 H 1 6.81 0.03 . 2 . . . . 24 ASN HD22 . 11428 1 139 . 1 1 24 24 ASN N N 15 121.2 0.1 . 1 . . . . 24 ASN N . 11428 1 140 . 1 1 24 24 ASN ND2 N 15 115.1 0.1 . 1 . . . . 24 ASN ND2 . 11428 1 141 . 1 1 25 25 ILE H H 1 5.17 0.03 . 1 . . . . 25 ILE H . 11428 1 142 . 1 1 25 25 ILE HA H 1 4.95 0.03 . 1 . . . . 25 ILE HA . 11428 1 143 . 1 1 25 25 ILE HB H 1 0.43 0.03 . 1 . . . . 25 ILE HB . 11428 1 144 . 1 1 25 25 ILE HD11 H 1 -0.38 0.03 . 1 . . . . 25 ILE MD . 11428 1 145 . 1 1 25 25 ILE HD12 H 1 -0.38 0.03 . 1 . . . . 25 ILE MD . 11428 1 146 . 1 1 25 25 ILE HD13 H 1 -0.38 0.03 . 1 . . . . 25 ILE MD . 11428 1 147 . 1 1 25 25 ILE HG12 H 1 -0.28 0.03 . 2 . . . . 25 ILE HG12 . 11428 1 148 . 1 1 25 25 ILE HG21 H 1 0.74 0.03 . 1 . . . . 25 ILE MG . 11428 1 149 . 1 1 25 25 ILE HG22 H 1 0.74 0.03 . 1 . . . . 25 ILE MG . 11428 1 150 . 1 1 25 25 ILE HG23 H 1 0.74 0.03 . 1 . . . . 25 ILE MG . 11428 1 151 . 1 1 25 25 ILE N N 15 119.2 0.1 . 1 . . . . 25 ILE N . 11428 1 152 . 1 1 26 26 TYR H H 1 9.02 0.03 . 1 . . . . 26 TYR H . 11428 1 153 . 1 1 26 26 TYR HA H 1 5.21 0.03 . 1 . . . . 26 TYR HA . 11428 1 154 . 1 1 26 26 TYR HB2 H 1 2.55 0.03 . 2 . . . . 26 TYR HB2 . 11428 1 155 . 1 1 26 26 TYR HB3 H 1 2.29 0.03 . 2 . . . . 26 TYR HB3 . 11428 1 156 . 1 1 26 26 TYR HD1 H 1 6.62 0.03 . 3 . . . . 26 TYR HD1 . 11428 1 157 . 1 1 26 26 TYR HD2 H 1 6.62 0.03 . 3 . . . . 26 TYR HD2 . 11428 1 158 . 1 1 26 26 TYR HE1 H 1 6.18 0.03 . 3 . . . . 26 TYR HE1 . 11428 1 159 . 1 1 26 26 TYR HE2 H 1 6.18 0.03 . 3 . . . . 26 TYR HE2 . 11428 1 160 . 1 1 26 26 TYR N N 15 126.2 0.1 . 1 . . . . 26 TYR N . 11428 1 161 . 1 1 27 27 LEU H H 1 9.12 0.03 . 1 . . . . 27 LEU H . 11428 1 162 . 1 1 27 27 LEU HA H 1 4.62 0.03 . 1 . . . . 27 LEU HA . 11428 1 163 . 1 1 27 27 LEU HB2 H 1 1.49 0.03 . 2 . . . . 27 LEU HB2 . 11428 1 164 . 1 1 27 27 LEU HD11 H 1 -0.08 0.03 . 2 . . . . 27 LEU MD1 . 11428 1 165 . 1 1 27 27 LEU HD12 H 1 -0.08 0.03 . 2 . . . . 27 LEU MD1 . 11428 1 166 . 1 1 27 27 LEU HD13 H 1 -0.08 0.03 . 2 . . . . 27 LEU MD1 . 11428 1 167 . 1 1 27 27 LEU HD21 H 1 -0.34 0.03 . 2 . . . . 27 LEU MD2 . 11428 1 168 . 1 1 27 27 LEU HD22 H 1 -0.34 0.03 . 2 . . . . 27 LEU MD2 . 11428 1 169 . 1 1 27 27 LEU HD23 H 1 -0.34 0.03 . 2 . . . . 27 LEU MD2 . 11428 1 170 . 1 1 27 27 LEU HG H 1 0.78 0.03 . 1 . . . . 27 LEU HG . 11428 1 171 . 1 1 27 27 LEU N N 15 124.6 0.1 . 1 . . . . 27 LEU N . 11428 1 172 . 1 1 28 28 VAL H H 1 8.39 0.03 . 1 . . . . 28 VAL H . 11428 1 173 . 1 1 28 28 VAL HA H 1 5.07 0.03 . 1 . . . . 28 VAL HA . 11428 1 174 . 1 1 28 28 VAL HB H 1 1.90 0.03 . 1 . . . . 28 VAL HB . 11428 1 175 . 1 1 28 28 VAL HG11 H 1 0.82 0.03 . 2 . . . . 28 VAL MG1 . 11428 1 176 . 1 1 28 28 VAL HG12 H 1 0.82 0.03 . 2 . . . . 28 VAL MG1 . 11428 1 177 . 1 1 28 28 VAL HG13 H 1 0.82 0.03 . 2 . . . . 28 VAL MG1 . 11428 1 178 . 1 1 28 28 VAL HG21 H 1 0.73 0.03 . 2 . . . . 28 VAL MG2 . 11428 1 179 . 1 1 28 28 VAL HG22 H 1 0.73 0.03 . 2 . . . . 28 VAL MG2 . 11428 1 180 . 1 1 28 28 VAL HG23 H 1 0.73 0.03 . 2 . . . . 28 VAL MG2 . 11428 1 181 . 1 1 28 28 VAL N N 15 120.5 0.1 . 1 . . . . 28 VAL N . 11428 1 182 . 1 1 29 29 GLY H H 1 7.37 0.03 . 1 . . . . 29 GLY H . 11428 1 183 . 1 1 29 29 GLY HA2 H 1 3.57 0.03 . 2 . . . . 29 GLY HA2 . 11428 1 184 . 1 1 29 29 GLY HA3 H 1 2.63 0.03 . 2 . . . . 29 GLY HA3 . 11428 1 185 . 1 1 29 29 GLY N N 15 105.4 0.1 . 1 . . . . 29 GLY N . 11428 1 186 . 1 1 30 30 SER H H 1 8.31 0.03 . 1 . . . . 30 SER H . 11428 1 187 . 1 1 30 30 SER HA H 1 3.46 0.03 . 1 . . . . 30 SER HA . 11428 1 188 . 1 1 30 30 SER N N 15 111.3 0.1 . 1 . . . . 30 SER N . 11428 1 189 . 1 1 31 31 ILE H H 1 6.58 0.03 . 1 . . . . 31 ILE H . 11428 1 190 . 1 1 31 31 ILE HA H 1 4.93 0.03 . 1 . . . . 31 ILE HA . 11428 1 191 . 1 1 31 31 ILE HB H 1 2.28 0.03 . 1 . . . . 31 ILE HB . 11428 1 192 . 1 1 31 31 ILE HD11 H 1 0.37 0.03 . 1 . . . . 31 ILE MD . 11428 1 193 . 1 1 31 31 ILE HD12 H 1 0.37 0.03 . 1 . . . . 31 ILE MD . 11428 1 194 . 1 1 31 31 ILE HD13 H 1 0.37 0.03 . 1 . . . . 31 ILE MD . 11428 1 195 . 1 1 31 31 ILE HG12 H 1 0.86 0.03 . 2 . . . . 31 ILE HG12 . 11428 1 196 . 1 1 31 31 ILE HG13 H 1 0.56 0.03 . 2 . . . . 31 ILE HG13 . 11428 1 197 . 1 1 31 31 ILE HG21 H 1 1.08 0.03 . 1 . . . . 31 ILE MG . 11428 1 198 . 1 1 31 31 ILE HG22 H 1 1.08 0.03 . 1 . . . . 31 ILE MG . 11428 1 199 . 1 1 31 31 ILE HG23 H 1 1.08 0.03 . 1 . . . . 31 ILE MG . 11428 1 200 . 1 1 31 31 ILE N N 15 111.2 0.1 . 1 . . . . 31 ILE N . 11428 1 201 . 1 1 32 32 SER H H 1 9.21 0.03 . 1 . . . . 32 SER H . 11428 1 202 . 1 1 32 32 SER HA H 1 3.94 0.03 . 1 . . . . 32 SER HA . 11428 1 203 . 1 1 32 32 SER N N 15 122.5 0.1 . 1 . . . . 32 SER N . 11428 1 204 . 1 1 33 33 GLN H H 1 9.50 0.03 . 1 . . . . 33 GLN H . 11428 1 205 . 1 1 33 33 GLN HA H 1 3.96 0.03 . 1 . . . . 33 GLN HA . 11428 1 206 . 1 1 33 33 GLN HB2 H 1 1.77 0.03 . 2 . . . . 33 GLN HB2 . 11428 1 207 . 1 1 33 33 GLN HB3 H 1 1.50 0.03 . 2 . . . . 33 GLN HB3 . 11428 1 208 . 1 1 33 33 GLN HE21 H 1 7.72 0.03 . 2 . . . . 33 GLN HE21 . 11428 1 209 . 1 1 33 33 GLN HE22 H 1 6.96 0.03 . 2 . . . . 33 GLN HE22 . 11428 1 210 . 1 1 33 33 GLN HG2 H 1 2.67 0.03 . 2 . . . . 33 GLN HG2 . 11428 1 211 . 1 1 33 33 GLN HG3 H 1 2.50 0.03 . 2 . . . . 33 GLN HG3 . 11428 1 212 . 1 1 33 33 GLN N N 15 121.3 0.1 . 1 . . . . 33 GLN N . 11428 1 213 . 1 1 33 33 GLN NE2 N 15 109.6 0.1 . 1 . . . . 33 GLN NE2 . 11428 1 214 . 1 1 34 34 LEU H H 1 7.30 0.03 . 1 . . . . 34 LEU H . 11428 1 215 . 1 1 34 34 LEU HA H 1 4.37 0.03 . 1 . . . . 34 LEU HA . 11428 1 216 . 1 1 34 34 LEU HB2 H 1 1.37 0.03 . 2 . . . . 34 LEU HB2 . 11428 1 217 . 1 1 34 34 LEU HD11 H 1 0.33 0.03 . 2 . . . . 34 LEU MD1 . 11428 1 218 . 1 1 34 34 LEU HD12 H 1 0.33 0.03 . 2 . . . . 34 LEU MD1 . 11428 1 219 . 1 1 34 34 LEU HD13 H 1 0.33 0.03 . 2 . . . . 34 LEU MD1 . 11428 1 220 . 1 1 34 34 LEU HD21 H 1 0 0.03 . 2 . . . . 34 LEU MD2 . 11428 1 221 . 1 1 34 34 LEU HD22 H 1 0 0.03 . 2 . . . . 34 LEU MD2 . 11428 1 222 . 1 1 34 34 LEU HD23 H 1 0 0.03 . 2 . . . . 34 LEU MD2 . 11428 1 223 . 1 1 34 34 LEU HG H 1 0.82 0.03 . 1 . . . . 34 LEU HG . 11428 1 224 . 1 1 34 34 LEU N N 15 113.4 0.1 . 1 . . . . 34 LEU N . 11428 1 225 . 1 1 35 35 GLY H H 1 7.52 0.03 . 1 . . . . 35 GLY H . 11428 1 226 . 1 1 35 35 GLY HA2 H 1 3.99 0.03 . 2 . . . . 35 GLY HA2 . 11428 1 227 . 1 1 35 35 GLY HA3 H 1 3.72 0.03 . 2 . . . . 35 GLY HA3 . 11428 1 228 . 1 1 35 35 GLY N N 15 105.0 0.1 . 1 . . . . 35 GLY N . 11428 1 229 . 1 1 36 36 ASP H H 1 7.84 0.03 . 1 . . . . 36 ASP H . 11428 1 230 . 1 1 36 36 ASP HA H 1 4.19 0.03 . 1 . . . . 36 ASP HA . 11428 1 231 . 1 1 36 36 ASP HB2 H 1 2.95 0.03 . 2 . . . . 36 ASP HB2 . 11428 1 232 . 1 1 36 36 ASP HB3 H 1 2.29 0.03 . 2 . . . . 36 ASP HB3 . 11428 1 233 . 1 1 36 36 ASP N N 15 124.2 0.1 . 1 . . . . 36 ASP N . 11428 1 234 . 1 1 37 37 TRP H H 1 7.63 0.03 . 1 . . . . 37 TRP H . 11428 1 235 . 1 1 37 37 TRP HA H 1 4.20 0.03 . 1 . . . . 37 TRP HA . 11428 1 236 . 1 1 37 37 TRP HB2 H 1 3.70 0.03 . 2 . . . . 37 TRP HB2 . 11428 1 237 . 1 1 37 37 TRP HD1 H 1 7.15 0.03 . 1 . . . . 37 TRP HD1 . 11428 1 238 . 1 1 37 37 TRP HE1 H 1 10.16 0.03 . 1 . . . . 37 TRP HE1 . 11428 1 239 . 1 1 37 37 TRP HE3 H 1 7.58 0.03 . 1 . . . . 37 TRP HE3 . 11428 1 240 . 1 1 37 37 TRP HH2 H 1 6.72 0.03 . 1 . . . . 37 TRP HH2 . 11428 1 241 . 1 1 37 37 TRP HZ2 H 1 7.44 0.03 . 1 . . . . 37 TRP HZ2 . 11428 1 242 . 1 1 37 37 TRP HZ3 H 1 7.03 0.03 . 1 . . . . 37 TRP HZ3 . 11428 1 243 . 1 1 37 37 TRP N N 15 104.8 0.1 . 1 . . . . 37 TRP N . 11428 1 244 . 1 1 37 37 TRP NE1 N 15 128.1 0.1 . 1 . . . . 37 TRP NE1 . 11428 1 245 . 1 1 38 38 GLU H H 1 7.97 0.03 . 1 . . . . 38 GLU H . 11428 1 246 . 1 1 38 38 GLU HA H 1 4.67 0.03 . 1 . . . . 38 GLU HA . 11428 1 247 . 1 1 38 38 GLU HB2 H 1 2.15 0.03 . 2 . . . . 38 GLU HB2 . 11428 1 248 . 1 1 38 38 GLU HG2 H 1 2.44 0.03 . 2 . . . . 38 GLU HG2 . 11428 1 249 . 1 1 38 38 GLU N N 15 122.1 0.1 . 1 . . . . 38 GLU N . 11428 1 250 . 1 1 39 39 THR H H 1 8.74 0.03 . 1 . . . . 39 THR H . 11428 1 251 . 1 1 39 39 THR HA H 1 3.46 0.03 . 1 . . . . 39 THR HA . 11428 1 252 . 1 1 39 39 THR HG21 H 1 1.28 0.03 . 1 . . . . 39 THR MG . 11428 1 253 . 1 1 39 39 THR HG22 H 1 1.28 0.03 . 1 . . . . 39 THR MG . 11428 1 254 . 1 1 39 39 THR HG23 H 1 1.28 0.03 . 1 . . . . 39 THR MG . 11428 1 255 . 1 1 39 39 THR N N 15 119.9 0.1 . 1 . . . . 39 THR N . 11428 1 256 . 1 1 40 40 SER H H 1 8.58 0.03 . 1 . . . . 40 SER H . 11428 1 257 . 1 1 40 40 SER HA H 1 4.08 0.03 . 1 . . . . 40 SER HA . 11428 1 258 . 1 1 40 40 SER HB2 H 1 3.90 0.03 . 2 . . . . 40 SER HB2 . 11428 1 259 . 1 1 40 40 SER N N 15 116.5 0.1 . 1 . . . . 40 SER N . 11428 1 260 . 1 1 41 41 ASP H H 1 7.54 0.03 . 1 . . . . 41 ASP H . 11428 1 261 . 1 1 41 41 ASP HA H 1 5.05 0.03 . 1 . . . . 41 ASP HA . 11428 1 262 . 1 1 41 41 ASP HB2 H 1 3.08 0.03 . 2 . . . . 41 ASP HB2 . 11428 1 263 . 1 1 41 41 ASP HB3 H 1 2.49 0.03 . 2 . . . . 41 ASP HB3 . 11428 1 264 . 1 1 41 41 ASP N N 15 121.0 0.1 . 1 . . . . 41 ASP N . 11428 1 265 . 1 1 42 42 GLY H H 1 7.32 0.03 . 1 . . . . 42 GLY H . 11428 1 266 . 1 1 42 42 GLY HA2 H 1 4.12 0.03 . 2 . . . . 42 GLY HA2 . 11428 1 267 . 1 1 42 42 GLY HA3 H 1 3.23 0.03 . 2 . . . . 42 GLY HA3 . 11428 1 268 . 1 1 42 42 GLY N N 15 104.7 0.1 . 1 . . . . 42 GLY N . 11428 1 269 . 1 1 43 43 ILE H H 1 9.20 0.03 . 1 . . . . 43 ILE H . 11428 1 270 . 1 1 43 43 ILE HA H 1 4.30 0.03 . 1 . . . . 43 ILE HA . 11428 1 271 . 1 1 43 43 ILE HB H 1 1.85 0.03 . 1 . . . . 43 ILE HB . 11428 1 272 . 1 1 43 43 ILE HD11 H 1 0.82 0.03 . 1 . . . . 43 ILE MD . 11428 1 273 . 1 1 43 43 ILE HD12 H 1 0.82 0.03 . 1 . . . . 43 ILE MD . 11428 1 274 . 1 1 43 43 ILE HD13 H 1 0.82 0.03 . 1 . . . . 43 ILE MD . 11428 1 275 . 1 1 43 43 ILE HG12 H 1 1.28 0.03 . 2 . . . . 43 ILE HG12 . 11428 1 276 . 1 1 43 43 ILE HG21 H 1 0.88 0.03 . 1 . . . . 43 ILE MG . 11428 1 277 . 1 1 43 43 ILE HG22 H 1 0.88 0.03 . 1 . . . . 43 ILE MG . 11428 1 278 . 1 1 43 43 ILE HG23 H 1 0.88 0.03 . 1 . . . . 43 ILE MG . 11428 1 279 . 1 1 43 43 ILE N N 15 120.9 0.1 . 1 . . . . 43 ILE N . 11428 1 280 . 1 1 44 44 ALA H H 1 8.82 0.03 . 1 . . . . 44 ALA H . 11428 1 281 . 1 1 44 44 ALA HA H 1 3.49 0.03 . 1 . . . . 44 ALA HA . 11428 1 282 . 1 1 44 44 ALA HB1 H 1 1.20 0.03 . 1 . . . . 44 ALA MB . 11428 1 283 . 1 1 44 44 ALA HB2 H 1 1.20 0.03 . 1 . . . . 44 ALA MB . 11428 1 284 . 1 1 44 44 ALA HB3 H 1 1.20 0.03 . 1 . . . . 44 ALA MB . 11428 1 285 . 1 1 44 44 ALA N N 15 131.2 0.1 . 1 . . . . 44 ALA N . 11428 1 286 . 1 1 45 45 LEU H H 1 7.92 0.03 . 1 . . . . 45 LEU H . 11428 1 287 . 1 1 45 45 LEU HA H 1 4.50 0.03 . 1 . . . . 45 LEU HA . 11428 1 288 . 1 1 45 45 LEU HB2 H 1 2.17 0.03 . 2 . . . . 45 LEU HB2 . 11428 1 289 . 1 1 45 45 LEU HB3 H 1 1.48 0.03 . 2 . . . . 45 LEU HB3 . 11428 1 290 . 1 1 45 45 LEU HD11 H 1 0.99 0.03 . 2 . . . . 45 LEU MD1 . 11428 1 291 . 1 1 45 45 LEU HD12 H 1 0.99 0.03 . 2 . . . . 45 LEU MD1 . 11428 1 292 . 1 1 45 45 LEU HD13 H 1 0.99 0.03 . 2 . . . . 45 LEU MD1 . 11428 1 293 . 1 1 45 45 LEU HD21 H 1 0.81 0.03 . 2 . . . . 45 LEU MD2 . 11428 1 294 . 1 1 45 45 LEU HD22 H 1 0.81 0.03 . 2 . . . . 45 LEU MD2 . 11428 1 295 . 1 1 45 45 LEU HD23 H 1 0.81 0.03 . 2 . . . . 45 LEU MD2 . 11428 1 296 . 1 1 45 45 LEU HG H 1 1.66 0.03 . 1 . . . . 45 LEU HG . 11428 1 297 . 1 1 45 45 LEU N N 15 124.0 0.1 . 1 . . . . 45 LEU N . 11428 1 298 . 1 1 46 46 SER H H 1 9.04 0.03 . 1 . . . . 46 SER H . 11428 1 299 . 1 1 46 46 SER HA H 1 4.71 0.03 . 1 . . . . 46 SER HA . 11428 1 300 . 1 1 46 46 SER HB2 H 1 3.60 0.03 . 2 . . . . 46 SER HB2 . 11428 1 301 . 1 1 46 46 SER HB3 H 1 3.06 0.03 . 2 . . . . 46 SER HB3 . 11428 1 302 . 1 1 46 46 SER N N 15 112.4 0.1 . 1 . . . . 46 SER N . 11428 1 303 . 1 1 47 47 ALA H H 1 8.84 0.03 . 1 . . . . 47 ALA H . 11428 1 304 . 1 1 47 47 ALA HA H 1 4.12 0.03 . 1 . . . . 47 ALA HA . 11428 1 305 . 1 1 47 47 ALA HB1 H 1 -0.02 0.03 . 1 . . . . 47 ALA MB . 11428 1 306 . 1 1 47 47 ALA HB2 H 1 -0.02 0.03 . 1 . . . . 47 ALA MB . 11428 1 307 . 1 1 47 47 ALA HB3 H 1 -0.02 0.03 . 1 . . . . 47 ALA MB . 11428 1 308 . 1 1 47 47 ALA N N 15 131.2 0.1 . 1 . . . . 47 ALA N . 11428 1 309 . 1 1 48 48 ASP H H 1 8.38 0.03 . 1 . . . . 48 ASP H . 11428 1 310 . 1 1 48 48 ASP HA H 1 4.23 0.03 . 1 . . . . 48 ASP HA . 11428 1 311 . 1 1 48 48 ASP HB2 H 1 2.93 0.03 . 2 . . . . 48 ASP HB2 . 11428 1 312 . 1 1 48 48 ASP HB3 H 1 2.60 0.03 . 2 . . . . 48 ASP HB3 . 11428 1 313 . 1 1 48 48 ASP N N 15 120.5 0.1 . 1 . . . . 48 ASP N . 11428 1 314 . 1 1 49 49 LYS H H 1 9.52 0.03 . 1 . . . . 49 LYS H . 11428 1 315 . 1 1 49 49 LYS HA H 1 4.50 0.03 . 1 . . . . 49 LYS HA . 11428 1 316 . 1 1 49 49 LYS HB2 H 1 1.68 0.03 . 2 . . . . 49 LYS HB2 . 11428 1 317 . 1 1 49 49 LYS HG2 H 1 2.02 0.03 . 2 . . . . 49 LYS HG2 . 11428 1 318 . 1 1 49 49 LYS N N 15 120.3 0.1 . 1 . . . . 49 LYS N . 11428 1 319 . 1 1 50 50 TYR H H 1 7.54 0.03 . 1 . . . . 50 TYR H . 11428 1 320 . 1 1 50 50 TYR HA H 1 4.17 0.03 . 1 . . . . 50 TYR HA . 11428 1 321 . 1 1 50 50 TYR HB2 H 1 2.99 0.03 . 2 . . . . 50 TYR HB2 . 11428 1 322 . 1 1 50 50 TYR HB3 H 1 2.69 0.03 . 2 . . . . 50 TYR HB3 . 11428 1 323 . 1 1 50 50 TYR HD1 H 1 6.56 0.03 . 3 . . . . 50 TYR HD1 . 11428 1 324 . 1 1 50 50 TYR HD2 H 1 6.56 0.03 . 3 . . . . 50 TYR HD2 . 11428 1 325 . 1 1 50 50 TYR HE1 H 1 7.24 0.03 . 3 . . . . 50 TYR HE1 . 11428 1 326 . 1 1 50 50 TYR HE2 H 1 7.24 0.03 . 3 . . . . 50 TYR HE2 . 11428 1 327 . 1 1 50 50 TYR N N 15 124.5 0.1 . 1 . . . . 50 TYR N . 11428 1 328 . 1 1 51 51 THR H H 1 7.81 0.03 . 1 . . . . 51 THR H . 11428 1 329 . 1 1 51 51 THR HA H 1 4.71 0.03 . 1 . . . . 51 THR HA . 11428 1 330 . 1 1 51 51 THR HB H 1 3.81 0.03 . 1 . . . . 51 THR HB . 11428 1 331 . 1 1 51 51 THR HG21 H 1 1.25 0.03 . 1 . . . . 51 THR MG . 11428 1 332 . 1 1 51 51 THR HG22 H 1 1.25 0.03 . 1 . . . . 51 THR MG . 11428 1 333 . 1 1 51 51 THR HG23 H 1 1.25 0.03 . 1 . . . . 51 THR MG . 11428 1 334 . 1 1 51 51 THR N N 15 121.9 0.1 . 1 . . . . 51 THR N . 11428 1 335 . 1 1 52 52 SER H H 1 8.77 0.03 . 1 . . . . 52 SER H . 11428 1 336 . 1 1 52 52 SER HA H 1 4.07 0.03 . 1 . . . . 52 SER HA . 11428 1 337 . 1 1 52 52 SER HB2 H 1 3.95 0.03 . 2 . . . . 52 SER HB2 . 11428 1 338 . 1 1 52 52 SER N N 15 113.2 0.1 . 1 . . . . 52 SER N . 11428 1 339 . 1 1 53 53 SER H H 1 7.84 0.03 . 1 . . . . 53 SER H . 11428 1 340 . 1 1 53 53 SER HA H 1 4.27 0.03 . 1 . . . . 53 SER HA . 11428 1 341 . 1 1 53 53 SER HB2 H 1 3.74 0.03 . 2 . . . . 53 SER HB2 . 11428 1 342 . 1 1 53 53 SER N N 15 113.9 0.1 . 1 . . . . 53 SER N . 11428 1 343 . 1 1 54 54 ASP H H 1 7.46 0.03 . 1 . . . . 54 ASP H . 11428 1 344 . 1 1 54 54 ASP HA H 1 4.93 0.03 . 1 . . . . 54 ASP HA . 11428 1 345 . 1 1 54 54 ASP HB2 H 1 2.48 0.03 . 2 . . . . 54 ASP HB2 . 11428 1 346 . 1 1 54 54 ASP HB3 H 1 2.31 0.03 . 2 . . . . 54 ASP HB3 . 11428 1 347 . 1 1 54 54 ASP N N 15 121.6 0.1 . 1 . . . . 54 ASP N . 11428 1 348 . 1 1 55 55 PRO HA H 1 3.48 0.03 . 9 . . . . 55 PRO HA . 11428 1 349 . 1 1 55 55 PRO HB2 H 1 1.56 0.03 . 9 . . . . 55 PRO HB2 . 11428 1 350 . 1 1 55 55 PRO HD2 H 1 3.54 0.03 . 9 . . . . 55 PRO HD2 . 11428 1 351 . 1 1 55 55 PRO HD3 H 1 3.12 0.03 . 9 . . . . 55 PRO HD3 . 11428 1 352 . 1 1 55 55 PRO HG2 H 1 2.28 0.03 . 9 . . . . 55 PRO HG2 . 11428 1 353 . 1 1 55 55 PRO HG3 H 1 1.92 0.03 . 9 . . . . 55 PRO HG3 . 11428 1 354 . 1 1 56 56 LEU H H 1 7.62 0.03 . 1 . . . . 56 LEU H . 11428 1 355 . 1 1 56 56 LEU HA H 1 4.93 0.03 . 1 . . . . 56 LEU HA . 11428 1 356 . 1 1 56 56 LEU HB2 H 1 1.46 0.03 . 2 . . . . 56 LEU HB2 . 11428 1 357 . 1 1 56 56 LEU HD11 H 1 0.82 0.03 . 2 . . . . 56 LEU MD1 . 11428 1 358 . 1 1 56 56 LEU HD12 H 1 0.82 0.03 . 2 . . . . 56 LEU MD1 . 11428 1 359 . 1 1 56 56 LEU HD13 H 1 0.82 0.03 . 2 . . . . 56 LEU MD1 . 11428 1 360 . 1 1 56 56 LEU HD21 H 1 0.70 0.03 . 2 . . . . 56 LEU MD2 . 11428 1 361 . 1 1 56 56 LEU HD22 H 1 0.70 0.03 . 2 . . . . 56 LEU MD2 . 11428 1 362 . 1 1 56 56 LEU HD23 H 1 0.70 0.03 . 2 . . . . 56 LEU MD2 . 11428 1 363 . 1 1 56 56 LEU HG H 1 1.35 0.03 . 1 . . . . 56 LEU HG . 11428 1 364 . 1 1 56 56 LEU N N 15 128.6 0.1 . 1 . . . . 56 LEU N . 11428 1 365 . 1 1 57 57 TRP H H 1 9.89 0.03 . 1 . . . . 57 TRP H . 11428 1 366 . 1 1 57 57 TRP HA H 1 5.10 0.03 . 1 . . . . 57 TRP HA . 11428 1 367 . 1 1 57 57 TRP HB2 H 1 3.15 0.03 . 2 . . . . 57 TRP HB2 . 11428 1 368 . 1 1 57 57 TRP HB3 H 1 2.84 0.03 . 2 . . . . 57 TRP HB3 . 11428 1 369 . 1 1 57 57 TRP HD1 H 1 7.64 0.03 . 1 . . . . 57 TRP HD1 . 11428 1 370 . 1 1 57 57 TRP HE1 H 1 9.54 0.03 . 1 . . . . 57 TRP HE1 . 11428 1 371 . 1 1 57 57 TRP HE3 H 1 7.02 0.03 . 1 . . . . 57 TRP HE3 . 11428 1 372 . 1 1 57 57 TRP HH2 H 1 7.52 0.03 . 1 . . . . 57 TRP HH2 . 11428 1 373 . 1 1 57 57 TRP HZ2 H 1 7.41 0.03 . 1 . . . . 57 TRP HZ2 . 11428 1 374 . 1 1 57 57 TRP HZ3 H 1 7.19 0.03 . 1 . . . . 57 TRP HZ3 . 11428 1 375 . 1 1 57 57 TRP N N 15 129.6 0.1 . 1 . . . . 57 TRP N . 11428 1 376 . 1 1 57 57 TRP NE1 N 15 132.1 0.1 . 1 . . . . 57 TRP NE1 . 11428 1 377 . 1 1 58 58 TYR H H 1 8.53 0.03 . 1 . . . . 58 TYR H . 11428 1 378 . 1 1 58 58 TYR HA H 1 6.58 0.03 . 1 . . . . 58 TYR HA . 11428 1 379 . 1 1 58 58 TYR HB2 H 1 3.24 0.03 . 9 . . . . 58 TYR HB2 . 11428 1 380 . 1 1 58 58 TYR HD1 H 1 7.03 0.03 . 3 . . . . 58 TYR HD1 . 11428 1 381 . 1 1 58 58 TYR HD2 H 1 7.03 0.03 . 3 . . . . 58 TYR HD2 . 11428 1 382 . 1 1 58 58 TYR HE1 H 1 6.84 0.03 . 3 . . . . 58 TYR HE1 . 11428 1 383 . 1 1 58 58 TYR HE2 H 1 6.84 0.03 . 3 . . . . 58 TYR HE2 . 11428 1 384 . 1 1 58 58 TYR N N 15 115.6 0.1 . 1 . . . . 58 TYR N . 11428 1 385 . 1 1 59 59 VAL H H 1 8.78 0.03 . 1 . . . . 59 VAL H . 11428 1 386 . 1 1 59 59 VAL HA H 1 4.49 0.03 . 1 . . . . 59 VAL HA . 11428 1 387 . 1 1 59 59 VAL HB H 1 2.46 0.03 . 1 . . . . 59 VAL HB . 11428 1 388 . 1 1 59 59 VAL HG11 H 1 1.09 0.03 . 2 . . . . 59 VAL MG1 . 11428 1 389 . 1 1 59 59 VAL HG12 H 1 1.09 0.03 . 2 . . . . 59 VAL MG1 . 11428 1 390 . 1 1 59 59 VAL HG13 H 1 1.09 0.03 . 2 . . . . 59 VAL MG1 . 11428 1 391 . 1 1 59 59 VAL HG21 H 1 0.84 0.03 . 2 . . . . 59 VAL MG2 . 11428 1 392 . 1 1 59 59 VAL HG22 H 1 0.84 0.03 . 2 . . . . 59 VAL MG2 . 11428 1 393 . 1 1 59 59 VAL HG23 H 1 0.84 0.03 . 2 . . . . 59 VAL MG2 . 11428 1 394 . 1 1 59 59 VAL N N 15 118.8 0.1 . 1 . . . . 59 VAL N . 11428 1 395 . 1 1 60 60 THR H H 1 8.76 0.03 . 1 . . . . 60 THR H . 11428 1 396 . 1 1 60 60 THR HA H 1 5.66 0.03 . 1 . . . . 60 THR HA . 11428 1 397 . 1 1 60 60 THR HB H 1 3.85 0.03 . 1 . . . . 60 THR HB . 11428 1 398 . 1 1 60 60 THR HG21 H 1 1.06 0.03 . 1 . . . . 60 THR MG . 11428 1 399 . 1 1 60 60 THR HG22 H 1 1.06 0.03 . 1 . . . . 60 THR MG . 11428 1 400 . 1 1 60 60 THR HG23 H 1 1.06 0.03 . 1 . . . . 60 THR MG . 11428 1 401 . 1 1 60 60 THR N N 15 125.1 0.1 . 1 . . . . 60 THR N . 11428 1 402 . 1 1 61 61 VAL H H 1 9.55 0.03 . 1 . . . . 61 VAL H . 11428 1 403 . 1 1 61 61 VAL HA H 1 4.45 0.03 . 1 . . . . 61 VAL HA . 11428 1 404 . 1 1 61 61 VAL HB H 1 1.95 0.03 . 1 . . . . 61 VAL HB . 11428 1 405 . 1 1 61 61 VAL HG11 H 1 0.91 0.03 . 2 . . . . 61 VAL MG1 . 11428 1 406 . 1 1 61 61 VAL HG12 H 1 0.91 0.03 . 2 . . . . 61 VAL MG1 . 11428 1 407 . 1 1 61 61 VAL HG13 H 1 0.91 0.03 . 2 . . . . 61 VAL MG1 . 11428 1 408 . 1 1 61 61 VAL N N 15 127.8 0.1 . 1 . . . . 61 VAL N . 11428 1 409 . 1 1 62 62 THR H H 1 8.87 0.03 . 1 . . . . 62 THR H . 11428 1 410 . 1 1 62 62 THR HA H 1 4.84 0.03 . 1 . . . . 62 THR HA . 11428 1 411 . 1 1 62 62 THR HB H 1 3.97 0.03 . 1 . . . . 62 THR HB . 11428 1 412 . 1 1 62 62 THR HG21 H 1 1.04 0.03 . 1 . . . . 62 THR MG . 11428 1 413 . 1 1 62 62 THR HG22 H 1 1.04 0.03 . 1 . . . . 62 THR MG . 11428 1 414 . 1 1 62 62 THR HG23 H 1 1.04 0.03 . 1 . . . . 62 THR MG . 11428 1 415 . 1 1 62 62 THR N N 15 124.2 0.1 . 1 . . . . 62 THR N . 11428 1 416 . 1 1 63 63 LEU H H 1 9.23 0.03 . 1 . . . . 63 LEU H . 11428 1 417 . 1 1 63 63 LEU HA H 1 4.95 0.03 . 1 . . . . 63 LEU HA . 11428 1 418 . 1 1 63 63 LEU HB2 H 1 1.61 0.03 . 2 . . . . 63 LEU HB2 . 11428 1 419 . 1 1 63 63 LEU HD11 H 1 0.81 0.03 . 2 . . . . 63 LEU MD1 . 11428 1 420 . 1 1 63 63 LEU HD12 H 1 0.81 0.03 . 2 . . . . 63 LEU MD1 . 11428 1 421 . 1 1 63 63 LEU HD13 H 1 0.81 0.03 . 2 . . . . 63 LEU MD1 . 11428 1 422 . 1 1 63 63 LEU HD21 H 1 0.57 0.03 . 2 . . . . 63 LEU MD2 . 11428 1 423 . 1 1 63 63 LEU HD22 H 1 0.57 0.03 . 2 . . . . 63 LEU MD2 . 11428 1 424 . 1 1 63 63 LEU HD23 H 1 0.57 0.03 . 2 . . . . 63 LEU MD2 . 11428 1 425 . 1 1 63 63 LEU HG H 1 1.52 0.03 . 1 . . . . 63 LEU HG . 11428 1 426 . 1 1 63 63 LEU N N 15 130.3 0.1 . 1 . . . . 63 LEU N . 11428 1 427 . 1 1 64 64 PRO HA H 1 4.51 0.03 . 1 . . . . 64 PRO HA . 11428 1 428 . 1 1 64 64 PRO HB2 H 1 2.40 0.03 . 2 . . . . 64 PRO HB2 . 11428 1 429 . 1 1 64 64 PRO HB3 H 1 1.95 0.03 . 2 . . . . 64 PRO HB3 . 11428 1 430 . 1 1 64 64 PRO HD2 H 1 3.73 0.03 . 2 . . . . 64 PRO HD2 . 11428 1 431 . 1 1 64 64 PRO HD3 H 1 3.23 0.03 . 2 . . . . 64 PRO HD3 . 11428 1 432 . 1 1 65 65 ALA H H 1 8.33 0.03 . 1 . . . . 65 ALA H . 11428 1 433 . 1 1 65 65 ALA HA H 1 3.91 0.03 . 1 . . . . 65 ALA HA . 11428 1 434 . 1 1 65 65 ALA HB1 H 1 1.31 0.03 . 1 . . . . 65 ALA MB . 11428 1 435 . 1 1 65 65 ALA HB2 H 1 1.31 0.03 . 1 . . . . 65 ALA MB . 11428 1 436 . 1 1 65 65 ALA HB3 H 1 1.31 0.03 . 1 . . . . 65 ALA MB . 11428 1 437 . 1 1 65 65 ALA N N 15 125.0 0.1 . 1 . . . . 65 ALA N . 11428 1 438 . 1 1 66 66 GLY H H 1 7.51 0.03 . 1 . . . . 66 GLY H . 11428 1 439 . 1 1 66 66 GLY HA2 H 1 4.03 0.03 . 2 . . . . 66 GLY HA2 . 11428 1 440 . 1 1 66 66 GLY HA3 H 1 3.60 0.03 . 2 . . . . 66 GLY HA3 . 11428 1 441 . 1 1 66 66 GLY N N 15 110.9 0.1 . 1 . . . . 66 GLY N . 11428 1 442 . 1 1 67 67 GLU H H 1 7.39 0.03 . 1 . . . . 67 GLU H . 11428 1 443 . 1 1 67 67 GLU HA H 1 4.34 0.03 . 1 . . . . 67 GLU HA . 11428 1 444 . 1 1 67 67 GLU HB2 H 1 2.15 0.03 . 2 . . . . 67 GLU HB2 . 11428 1 445 . 1 1 67 67 GLU N N 15 121.7 0.1 . 1 . . . . 67 GLU N . 11428 1 446 . 1 1 68 68 SER H H 1 8.92 0.03 . 1 . . . . 68 SER H . 11428 1 447 . 1 1 68 68 SER HA H 1 5.65 0.03 . 1 . . . . 68 SER HA . 11428 1 448 . 1 1 68 68 SER HB2 H 1 3.91 0.03 . 2 . . . . 68 SER HB2 . 11428 1 449 . 1 1 68 68 SER HB3 H 1 3.74 0.03 . 2 . . . . 68 SER HB3 . 11428 1 450 . 1 1 68 68 SER N N 15 121.4 0.1 . 1 . . . . 68 SER N . 11428 1 451 . 1 1 69 69 PHE H H 1 8.60 0.03 . 1 . . . . 69 PHE H . 11428 1 452 . 1 1 69 69 PHE HA H 1 5.00 0.03 . 1 . . . . 69 PHE HA . 11428 1 453 . 1 1 69 69 PHE HB2 H 1 3.19 0.03 . 2 . . . . 69 PHE HB2 . 11428 1 454 . 1 1 69 69 PHE HD1 H 1 6.89 0.03 . 3 . . . . 69 PHE HD1 . 11428 1 455 . 1 1 69 69 PHE HD2 H 1 6.89 0.03 . 3 . . . . 69 PHE HD2 . 11428 1 456 . 1 1 69 69 PHE HE1 H 1 7.00 0.03 . 3 . . . . 69 PHE HE1 . 11428 1 457 . 1 1 69 69 PHE HE2 H 1 7.00 0.03 . 3 . . . . 69 PHE HE2 . 11428 1 458 . 1 1 69 69 PHE N N 15 118.7 0.1 . 1 . . . . 69 PHE N . 11428 1 459 . 1 1 70 70 GLU H H 1 8.91 0.03 . 1 . . . . 70 GLU H . 11428 1 460 . 1 1 70 70 GLU HA H 1 5.91 0.03 . 1 . . . . 70 GLU HA . 11428 1 461 . 1 1 70 70 GLU HB2 H 1 2.24 0.03 . 2 . . . . 70 GLU HB2 . 11428 1 462 . 1 1 70 70 GLU HB3 H 1 2.45 0.03 . 4 . . . . 70 GLU HB3 . 11428 1 463 . 1 1 70 70 GLU HG2 H 1 2.45 0.03 . 4 . . . . 70 GLU HG2 . 11428 1 464 . 1 1 70 70 GLU HG3 H 1 2.45 0.03 . 4 . . . . 70 GLU HG3 . 11428 1 465 . 1 1 70 70 GLU N N 15 120.2 0.1 . 1 . . . . 70 GLU N . 11428 1 466 . 1 1 71 71 TYR H H 1 9.02 0.03 . 1 . . . . 71 TYR H . 11428 1 467 . 1 1 71 71 TYR HA H 1 5.27 0.03 . 1 . . . . 71 TYR HA . 11428 1 468 . 1 1 71 71 TYR HB2 H 1 2.88 0.03 . 2 . . . . 71 TYR HB2 . 11428 1 469 . 1 1 71 71 TYR HD1 H 1 6.87 0.03 . 3 . . . . 71 TYR HD1 . 11428 1 470 . 1 1 71 71 TYR HD2 H 1 6.87 0.03 . 3 . . . . 71 TYR HD2 . 11428 1 471 . 1 1 71 71 TYR HE1 H 1 7.01 0.03 . 3 . . . . 71 TYR HE1 . 11428 1 472 . 1 1 71 71 TYR HE2 H 1 7.01 0.03 . 3 . . . . 71 TYR HE2 . 11428 1 473 . 1 1 71 71 TYR N N 15 117.0 0.1 . 1 . . . . 71 TYR N . 11428 1 474 . 1 1 72 72 LYS H H 1 9.20 0.03 . 1 . . . . 72 LYS H . 11428 1 475 . 1 1 72 72 LYS HA H 1 4.21 0.03 . 1 . . . . 72 LYS HA . 11428 1 476 . 1 1 72 72 LYS HB2 H 1 1.91 0.03 . 2 . . . . 72 LYS HB2 . 11428 1 477 . 1 1 72 72 LYS N N 15 118.2 0.1 . 1 . . . . 72 LYS N . 11428 1 478 . 1 1 73 73 PHE H H 1 8.99 0.03 . 1 . . . . 73 PHE H . 11428 1 479 . 1 1 73 73 PHE HA H 1 5.60 0.03 . 1 . . . . 73 PHE HA . 11428 1 480 . 1 1 73 73 PHE HB2 H 1 3.11 0.03 . 2 . . . . 73 PHE HB2 . 11428 1 481 . 1 1 73 73 PHE HB3 H 1 2.78 0.03 . 2 . . . . 73 PHE HB3 . 11428 1 482 . 1 1 73 73 PHE HD1 H 1 6.66 0.03 . 3 . . . . 73 PHE HD1 . 11428 1 483 . 1 1 73 73 PHE HD2 H 1 6.66 0.03 . 3 . . . . 73 PHE HD2 . 11428 1 484 . 1 1 73 73 PHE HE1 H 1 7.74 0.03 . 3 . . . . 73 PHE HE1 . 11428 1 485 . 1 1 73 73 PHE HE2 H 1 7.74 0.03 . 3 . . . . 73 PHE HE2 . 11428 1 486 . 1 1 73 73 PHE HZ H 1 7.04 0.03 . 1 . . . . 73 PHE HZ . 11428 1 487 . 1 1 73 73 PHE N N 15 116.7 0.1 . 1 . . . . 73 PHE N . 11428 1 488 . 1 1 74 74 ILE H H 1 9.03 0.03 . 1 . . . . 74 ILE H . 11428 1 489 . 1 1 74 74 ILE HA H 1 5.37 0.03 . 1 . . . . 74 ILE HA . 11428 1 490 . 1 1 74 74 ILE HB H 1 1.26 0.03 . 1 . . . . 74 ILE HB . 11428 1 491 . 1 1 74 74 ILE HD11 H 1 0.20 0.03 . 1 . . . . 74 ILE MD . 11428 1 492 . 1 1 74 74 ILE HD12 H 1 0.20 0.03 . 1 . . . . 74 ILE MD . 11428 1 493 . 1 1 74 74 ILE HD13 H 1 0.20 0.03 . 1 . . . . 74 ILE MD . 11428 1 494 . 1 1 74 74 ILE HG12 H 1 1.16 0.03 . 2 . . . . 74 ILE HG12 . 11428 1 495 . 1 1 74 74 ILE HG13 H 1 0.69 0.03 . 2 . . . . 74 ILE HG13 . 11428 1 496 . 1 1 74 74 ILE HG21 H 1 -0.26 0.03 . 1 . . . . 74 ILE MG . 11428 1 497 . 1 1 74 74 ILE HG22 H 1 -0.26 0.03 . 1 . . . . 74 ILE MG . 11428 1 498 . 1 1 74 74 ILE HG23 H 1 -0.26 0.03 . 1 . . . . 74 ILE MG . 11428 1 499 . 1 1 74 74 ILE N N 15 110.8 0.1 . 1 . . . . 74 ILE N . 11428 1 500 . 1 1 75 75 ARG H H 1 9.23 0.03 . 1 . . . . 75 ARG H . 11428 1 501 . 1 1 75 75 ARG HA H 1 4.77 0.03 . 1 . . . . 75 ARG HA . 11428 1 502 . 1 1 75 75 ARG N N 15 120.9 0.1 . 1 . . . . 75 ARG N . 11428 1 503 . 1 1 76 76 ILE H H 1 8.84 0.03 . 1 . . . . 76 ILE H . 11428 1 504 . 1 1 76 76 ILE HA H 1 4.89 0.03 . 1 . . . . 76 ILE HA . 11428 1 505 . 1 1 76 76 ILE HB H 1 1.74 0.03 . 1 . . . . 76 ILE HB . 11428 1 506 . 1 1 76 76 ILE HD11 H 1 0.20 0.03 . 1 . . . . 76 ILE MD . 11428 1 507 . 1 1 76 76 ILE HD12 H 1 0.20 0.03 . 1 . . . . 76 ILE MD . 11428 1 508 . 1 1 76 76 ILE HD13 H 1 0.20 0.03 . 1 . . . . 76 ILE MD . 11428 1 509 . 1 1 76 76 ILE HG12 H 1 1.27 0.03 . 2 . . . . 76 ILE HG12 . 11428 1 510 . 1 1 76 76 ILE HG13 H 1 0.82 0.03 . 2 . . . . 76 ILE HG13 . 11428 1 511 . 1 1 76 76 ILE HG21 H 1 0.88 0.03 . 1 . . . . 76 ILE MG . 11428 1 512 . 1 1 76 76 ILE HG22 H 1 0.88 0.03 . 1 . . . . 76 ILE MG . 11428 1 513 . 1 1 76 76 ILE HG23 H 1 0.88 0.03 . 1 . . . . 76 ILE MG . 11428 1 514 . 1 1 76 76 ILE N N 15 120.8 0.1 . 1 . . . . 76 ILE N . 11428 1 515 . 1 1 77 77 GLU H H 1 8.94 0.03 . 1 . . . . 77 GLU H . 11428 1 516 . 1 1 77 77 GLU HA H 1 4.37 0.03 . 1 . . . . 77 GLU HA . 11428 1 517 . 1 1 77 77 GLU HB2 H 1 2.27 0.03 . 2 . . . . 77 GLU HB2 . 11428 1 518 . 1 1 77 77 GLU HB3 H 1 2.22 0.03 . 2 . . . . 77 GLU HB3 . 11428 1 519 . 1 1 77 77 GLU HG2 H 1 2.38 0.03 . 2 . . . . 77 GLU HG2 . 11428 1 520 . 1 1 77 77 GLU N N 15 126.8 0.1 . 1 . . . . 77 GLU N . 11428 1 521 . 1 1 78 78 SER H H 1 9.30 0.03 . 1 . . . . 78 SER H . 11428 1 522 . 1 1 78 78 SER HA H 1 4.18 0.03 . 1 . . . . 78 SER HA . 11428 1 523 . 1 1 78 78 SER HB2 H 1 3.86 0.03 . 2 . . . . 78 SER HB2 . 11428 1 524 . 1 1 78 78 SER N N 15 117.6 0.1 . 1 . . . . 78 SER N . 11428 1 525 . 1 1 79 79 ASP H H 1 7.64 0.03 . 1 . . . . 79 ASP H . 11428 1 526 . 1 1 79 79 ASP HA H 1 4.59 0.03 . 1 . . . . 79 ASP HA . 11428 1 527 . 1 1 79 79 ASP HB2 H 1 3.07 0.03 . 2 . . . . 79 ASP HB2 . 11428 1 528 . 1 1 79 79 ASP HB3 H 1 2.52 0.03 . 2 . . . . 79 ASP HB3 . 11428 1 529 . 1 1 79 79 ASP N N 15 119.6 0.1 . 1 . . . . 79 ASP N . 11428 1 530 . 1 1 80 80 ASP H H 1 8.22 0.03 . 1 . . . . 80 ASP H . 11428 1 531 . 1 1 80 80 ASP HA H 1 4.20 0.03 . 1 . . . . 80 ASP HA . 11428 1 532 . 1 1 80 80 ASP HB2 H 1 3.15 0.03 . 2 . . . . 80 ASP HB2 . 11428 1 533 . 1 1 80 80 ASP HB3 H 1 2.83 0.03 . 2 . . . . 80 ASP HB3 . 11428 1 534 . 1 1 80 80 ASP N N 15 113.4 0.1 . 1 . . . . 80 ASP N . 11428 1 535 . 1 1 81 81 SER H H 1 8.14 0.03 . 1 . . . . 81 SER H . 11428 1 536 . 1 1 81 81 SER HA H 1 4.28 0.03 . 1 . . . . 81 SER HA . 11428 1 537 . 1 1 81 81 SER HB2 H 1 3.87 0.03 . 2 . . . . 81 SER HB2 . 11428 1 538 . 1 1 81 81 SER N N 15 117.2 0.1 . 1 . . . . 81 SER N . 11428 1 539 . 1 1 82 82 VAL H H 1 8.42 0.03 . 1 . . . . 82 VAL H . 11428 1 540 . 1 1 82 82 VAL HA H 1 4.99 0.03 . 1 . . . . 82 VAL HA . 11428 1 541 . 1 1 82 82 VAL HB H 1 1.95 0.03 . 1 . . . . 82 VAL HB . 11428 1 542 . 1 1 82 82 VAL HG11 H 1 0.87 0.03 . 2 . . . . 82 VAL MG1 . 11428 1 543 . 1 1 82 82 VAL HG12 H 1 0.87 0.03 . 2 . . . . 82 VAL MG1 . 11428 1 544 . 1 1 82 82 VAL HG13 H 1 0.87 0.03 . 2 . . . . 82 VAL MG1 . 11428 1 545 . 1 1 82 82 VAL HG21 H 1 0.56 0.03 . 2 . . . . 82 VAL MG2 . 11428 1 546 . 1 1 82 82 VAL HG22 H 1 0.56 0.03 . 2 . . . . 82 VAL MG2 . 11428 1 547 . 1 1 82 82 VAL HG23 H 1 0.56 0.03 . 2 . . . . 82 VAL MG2 . 11428 1 548 . 1 1 82 82 VAL N N 15 120.2 0.1 . 1 . . . . 82 VAL N . 11428 1 549 . 1 1 83 83 GLU H H 1 9.44 0.03 . 1 . . . . 83 GLU H . 11428 1 550 . 1 1 83 83 GLU HA H 1 4.95 0.03 . 1 . . . . 83 GLU HA . 11428 1 551 . 1 1 83 83 GLU HB2 H 1 2.09 0.03 . 2 . . . . 83 GLU HB2 . 11428 1 552 . 1 1 83 83 GLU HB3 H 1 1.95 0.03 . 2 . . . . 83 GLU HB3 . 11428 1 553 . 1 1 83 83 GLU HG2 H 1 2.34 0.03 . 2 . . . . 83 GLU HG2 . 11428 1 554 . 1 1 83 83 GLU N N 15 128.6 0.1 . 1 . . . . 83 GLU N . 11428 1 555 . 1 1 84 84 TRP H H 1 9.39 0.03 . 1 . . . . 84 TRP H . 11428 1 556 . 1 1 84 84 TRP HA H 1 4.79 0.03 . 1 . . . . 84 TRP HA . 11428 1 557 . 1 1 84 84 TRP HB2 H 1 3.42 0.03 . 2 . . . . 84 TRP HB2 . 11428 1 558 . 1 1 84 84 TRP HB3 H 1 3.07 0.03 . 2 . . . . 84 TRP HB3 . 11428 1 559 . 1 1 84 84 TRP HD1 H 1 7.30 0.03 . 1 . . . . 84 TRP HD1 . 11428 1 560 . 1 1 84 84 TRP HE1 H 1 10.49 0.03 . 1 . . . . 84 TRP HE1 . 11428 1 561 . 1 1 84 84 TRP HE3 H 1 7.24 0.03 . 1 . . . . 84 TRP HE3 . 11428 1 562 . 1 1 84 84 TRP HH2 H 1 7.35 0.03 . 1 . . . . 84 TRP HH2 . 11428 1 563 . 1 1 84 84 TRP HZ2 H 1 7.50 0.03 . 1 . . . . 84 TRP HZ2 . 11428 1 564 . 1 1 84 84 TRP HZ3 H 1 7.04 0.03 . 1 . . . . 84 TRP HZ3 . 11428 1 565 . 1 1 84 84 TRP N N 15 126.7 0.1 . 1 . . . . 84 TRP N . 11428 1 566 . 1 1 84 84 TRP NE1 N 15 130.6 0.1 . 1 . . . . 84 TRP NE1 . 11428 1 567 . 1 1 85 85 GLU H H 1 7.58 0.03 . 1 . . . . 85 GLU H . 11428 1 568 . 1 1 85 85 GLU HA H 1 3.62 0.03 . 1 . . . . 85 GLU HA . 11428 1 569 . 1 1 85 85 GLU HB2 H 1 1.85 0.03 . 2 . . . . 85 GLU HB2 . 11428 1 570 . 1 1 85 85 GLU HG2 H 1 2.04 0.03 . 2 . . . . 85 GLU HG2 . 11428 1 571 . 1 1 85 85 GLU N N 15 119.7 0.1 . 1 . . . . 85 GLU N . 11428 1 572 . 1 1 86 86 SER H H 1 8.13 0.03 . 9 . . . . 86 SER H . 11428 1 573 . 1 1 86 86 SER HA H 1 3.90 0.03 . 9 . . . . 86 SER HA . 11428 1 574 . 1 1 86 86 SER N N 15 122.1 0.1 . 9 . . . . 86 SER N . 11428 1 575 . 1 1 87 87 ASP H H 1 8.58 0.03 . 1 . . . . 87 ASP H . 11428 1 576 . 1 1 87 87 ASP HA H 1 4.13 0.03 . 1 . . . . 87 ASP HA . 11428 1 577 . 1 1 87 87 ASP HB2 H 1 2.58 0.03 . 2 . . . . 87 ASP HB2 . 11428 1 578 . 1 1 87 87 ASP HB3 H 1 2.37 0.03 . 2 . . . . 87 ASP HB3 . 11428 1 579 . 1 1 87 87 ASP N N 15 121.4 0.1 . 1 . . . . 87 ASP N . 11428 1 580 . 1 1 88 88 PRO HA H 1 4.47 0.03 . 9 . . . . 88 PRO HA . 11428 1 581 . 1 1 88 88 PRO HB2 H 1 2.28 0.03 . 9 . . . . 88 PRO HB2 . 11428 1 582 . 1 1 88 88 PRO HD2 H 1 3.41 0.03 . 9 . . . . 88 PRO HD2 . 11428 1 583 . 1 1 88 88 PRO HG2 H 1 1.92 0.03 . 9 . . . . 88 PRO HG2 . 11428 1 584 . 1 1 88 88 PRO HG3 H 1 1.56 0.03 . 9 . . . . 88 PRO HG3 . 11428 1 585 . 1 1 89 89 ASN H H 1 8.64 0.03 . 1 . . . . 89 ASN H . 11428 1 586 . 1 1 89 89 ASN HA H 1 4.34 0.03 . 1 . . . . 89 ASN HA . 11428 1 587 . 1 1 89 89 ASN HB2 H 1 2.92 0.03 . 2 . . . . 89 ASN HB2 . 11428 1 588 . 1 1 89 89 ASN HB3 H 1 2.70 0.03 . 2 . . . . 89 ASN HB3 . 11428 1 589 . 1 1 89 89 ASN HD21 H 1 8.04 0.03 . 2 . . . . 89 ASN HD21 . 11428 1 590 . 1 1 89 89 ASN HD22 H 1 6.45 0.03 . 2 . . . . 89 ASN HD22 . 11428 1 591 . 1 1 89 89 ASN N N 15 114.9 0.1 . 1 . . . . 89 ASN N . 11428 1 592 . 1 1 89 89 ASN ND2 N 15 111.3 0.1 . 1 . . . . 89 ASN ND2 . 11428 1 593 . 1 1 90 90 ARG H H 1 8.58 0.03 . 1 . . . . 90 ARG H . 11428 1 594 . 1 1 90 90 ARG HA H 1 4.13 0.03 . 1 . . . . 90 ARG HA . 11428 1 595 . 1 1 90 90 ARG HB2 H 1 1.13 0.03 . 2 . . . . 90 ARG HB2 . 11428 1 596 . 1 1 90 90 ARG HB3 H 1 -0.09 0.03 . 2 . . . . 90 ARG HB3 . 11428 1 597 . 1 1 90 90 ARG HG2 H 1 1.36 0.03 . 2 . . . . 90 ARG HG2 . 11428 1 598 . 1 1 90 90 ARG N N 15 123.1 0.1 . 1 . . . . 90 ARG N . 11428 1 599 . 1 1 91 91 GLU H H 1 8.55 0.03 . 1 . . . . 91 GLU H . 11428 1 600 . 1 1 91 91 GLU HA H 1 5.25 0.03 . 1 . . . . 91 GLU HA . 11428 1 601 . 1 1 91 91 GLU HB2 H 1 2.18 0.03 . 2 . . . . 91 GLU HB2 . 11428 1 602 . 1 1 91 91 GLU HB3 H 1 1.85 0.03 . 2 . . . . 91 GLU HB3 . 11428 1 603 . 1 1 91 91 GLU N N 15 117.6 0.1 . 1 . . . . 91 GLU N . 11428 1 604 . 1 1 92 92 TYR H H 1 8.28 0.03 . 1 . . . . 92 TYR H . 11428 1 605 . 1 1 92 92 TYR HA H 1 4.58 0.03 . 1 . . . . 92 TYR HA . 11428 1 606 . 1 1 92 92 TYR HB2 H 1 3.01 0.03 . 2 . . . . 92 TYR HB2 . 11428 1 607 . 1 1 92 92 TYR HB3 H 1 1.70 0.03 . 2 . . . . 92 TYR HB3 . 11428 1 608 . 1 1 92 92 TYR HD1 H 1 7.00 0.03 . 3 . . . . 92 TYR HD1 . 11428 1 609 . 1 1 92 92 TYR HD2 H 1 7.00 0.03 . 3 . . . . 92 TYR HD2 . 11428 1 610 . 1 1 92 92 TYR HE1 H 1 6.54 0.03 . 3 . . . . 92 TYR HE1 . 11428 1 611 . 1 1 92 92 TYR HE2 H 1 6.54 0.03 . 3 . . . . 92 TYR HE2 . 11428 1 612 . 1 1 92 92 TYR N N 15 123.1 0.1 . 1 . . . . 92 TYR N . 11428 1 613 . 1 1 93 93 THR H H 1 6.45 0.03 . 1 . . . . 93 THR H . 11428 1 614 . 1 1 93 93 THR HA H 1 4.69 0.03 . 1 . . . . 93 THR HA . 11428 1 615 . 1 1 93 93 THR HB H 1 3.41 0.03 . 1 . . . . 93 THR HB . 11428 1 616 . 1 1 93 93 THR HG21 H 1 0.79 0.03 . 1 . . . . 93 THR MG . 11428 1 617 . 1 1 93 93 THR HG22 H 1 0.79 0.03 . 1 . . . . 93 THR MG . 11428 1 618 . 1 1 93 93 THR HG23 H 1 0.79 0.03 . 1 . . . . 93 THR MG . 11428 1 619 . 1 1 93 93 THR N N 15 121.3 0.1 . 1 . . . . 93 THR N . 11428 1 620 . 1 1 94 94 VAL H H 1 8.77 0.03 . 1 . . . . 94 VAL H . 11428 1 621 . 1 1 94 94 VAL HA H 1 3.81 0.03 . 1 . . . . 94 VAL HA . 11428 1 622 . 1 1 94 94 VAL HB H 1 2.28 0.03 . 1 . . . . 94 VAL HB . 11428 1 623 . 1 1 94 94 VAL HG11 H 1 1.34 0.03 . 2 . . . . 94 VAL MG1 . 11428 1 624 . 1 1 94 94 VAL HG12 H 1 1.34 0.03 . 2 . . . . 94 VAL MG1 . 11428 1 625 . 1 1 94 94 VAL HG13 H 1 1.34 0.03 . 2 . . . . 94 VAL MG1 . 11428 1 626 . 1 1 94 94 VAL HG21 H 1 1.07 0.03 . 2 . . . . 94 VAL MG2 . 11428 1 627 . 1 1 94 94 VAL HG22 H 1 1.07 0.03 . 2 . . . . 94 VAL MG2 . 11428 1 628 . 1 1 94 94 VAL HG23 H 1 1.07 0.03 . 2 . . . . 94 VAL MG2 . 11428 1 629 . 1 1 94 94 VAL N N 15 128.7 0.1 . 1 . . . . 94 VAL N . 11428 1 630 . 1 1 95 95 PRO HA H 1 4.22 0.03 . 9 . . . . 95 PRO HA . 11428 1 631 . 1 1 95 95 PRO HB2 H 1 2.36 0.03 . 9 . . . . 95 PRO HB2 . 11428 1 632 . 1 1 95 95 PRO HB3 H 1 1.80 0.03 . 9 . . . . 95 PRO HB3 . 11428 1 633 . 1 1 95 95 PRO HD2 H 1 3.32 0.03 . 9 . . . . 95 PRO HD2 . 11428 1 634 . 1 1 95 95 PRO HG2 H 1 1.86 0.03 . 9 . . . . 95 PRO HG2 . 11428 1 635 . 1 1 96 96 GLN H H 1 8.11 0.03 . 1 . . . . 96 GLN H . 11428 1 636 . 1 1 96 96 GLN HA H 1 4.11 0.03 . 1 . . . . 96 GLN HA . 11428 1 637 . 1 1 96 96 GLN HB2 H 1 2.08 0.03 . 2 . . . . 96 GLN HB2 . 11428 1 638 . 1 1 96 96 GLN HB3 H 1 1.76 0.03 . 2 . . . . 96 GLN HB3 . 11428 1 639 . 1 1 96 96 GLN HE21 H 1 7.73 0.03 . 2 . . . . 96 GLN HE21 . 11428 1 640 . 1 1 96 96 GLN HE22 H 1 7.01 0.03 . 2 . . . . 96 GLN HE22 . 11428 1 641 . 1 1 96 96 GLN HG2 H 1 2.33 0.03 . 2 . . . . 96 GLN HG2 . 11428 1 642 . 1 1 96 96 GLN N N 15 117.5 0.1 . 1 . . . . 96 GLN N . 11428 1 643 . 1 1 96 96 GLN NE2 N 15 113.5 0.1 . 1 . . . . 96 GLN NE2 . 11428 1 644 . 1 1 97 97 ALA HA H 1 4.37 0.03 . 9 . . . . 97 ALA HA . 11428 1 645 . 1 1 97 97 ALA HB1 H 1 0.66 0.03 . 9 . . . . 97 ALA MB . 11428 1 646 . 1 1 97 97 ALA HB2 H 1 0.66 0.03 . 9 . . . . 97 ALA MB . 11428 1 647 . 1 1 97 97 ALA HB3 H 1 0.66 0.03 . 9 . . . . 97 ALA MB . 11428 1 648 . 1 1 98 98 GLY H H 1 8.55 0.03 . 1 . . . . 98 GLY H . 11428 1 649 . 1 1 98 98 GLY HA2 H 1 4.12 0.03 . 2 . . . . 98 GLY HA2 . 11428 1 650 . 1 1 98 98 GLY HA3 H 1 3.82 0.03 . 2 . . . . 98 GLY HA3 . 11428 1 651 . 1 1 98 98 GLY N N 15 109.0 0.1 . 1 . . . . 98 GLY N . 11428 1 652 . 1 1 99 99 GLY H H 1 8.69 0.03 . 1 . . . . 99 GLY H . 11428 1 653 . 1 1 99 99 GLY HA2 H 1 4.05 0.03 . 2 . . . . 99 GLY HA2 . 11428 1 654 . 1 1 99 99 GLY HA3 H 1 3.84 0.03 . 2 . . . . 99 GLY HA3 . 11428 1 655 . 1 1 99 99 GLY N N 15 111.3 0.1 . 1 . . . . 99 GLY N . 11428 1 656 . 1 1 100 100 THR H H 1 8.51 0.03 . 9 . . . . 100 THR H . 11428 1 657 . 1 1 100 100 THR HA H 1 4.19 0.03 . 9 . . . . 100 THR HA . 11428 1 658 . 1 1 100 100 THR HG21 H 1 1.33 0.03 . 9 . . . . 100 THR MG . 11428 1 659 . 1 1 100 100 THR HG22 H 1 1.33 0.03 . 9 . . . . 100 THR MG . 11428 1 660 . 1 1 100 100 THR HG23 H 1 1.33 0.03 . 9 . . . . 100 THR MG . 11428 1 661 . 1 1 100 100 THR N N 15 124.5 0.1 . 9 . . . . 100 THR N . 11428 1 662 . 1 1 101 101 SER H H 1 8.73 0.03 . 1 . . . . 101 SER H . 11428 1 663 . 1 1 101 101 SER HA H 1 4.59 0.03 . 1 . . . . 101 SER HA . 11428 1 664 . 1 1 101 101 SER HB2 H 1 4.10 0.03 . 2 . . . . 101 SER HB2 . 11428 1 665 . 1 1 101 101 SER N N 15 117.0 0.1 . 1 . . . . 101 SER N . 11428 1 666 . 1 1 102 102 THR H H 1 7.86 0.03 . 1 . . . . 102 THR H . 11428 1 667 . 1 1 102 102 THR HA H 1 5.21 0.03 . 1 . . . . 102 THR HA . 11428 1 668 . 1 1 102 102 THR HB H 1 4.24 0.03 . 1 . . . . 102 THR HB . 11428 1 669 . 1 1 102 102 THR HG21 H 1 1.27 0.03 . 1 . . . . 102 THR MG . 11428 1 670 . 1 1 102 102 THR HG22 H 1 1.27 0.03 . 1 . . . . 102 THR MG . 11428 1 671 . 1 1 102 102 THR HG23 H 1 1.27 0.03 . 1 . . . . 102 THR MG . 11428 1 672 . 1 1 102 102 THR N N 15 112.3 0.1 . 1 . . . . 102 THR N . 11428 1 673 . 1 1 103 103 ALA H H 1 8.33 0.03 . 1 . . . . 103 ALA H . 11428 1 674 . 1 1 103 103 ALA HA H 1 4.54 0.03 . 1 . . . . 103 ALA HA . 11428 1 675 . 1 1 103 103 ALA HB1 H 1 1.37 0.03 . 1 . . . . 103 ALA MB . 11428 1 676 . 1 1 103 103 ALA HB2 H 1 1.37 0.03 . 1 . . . . 103 ALA MB . 11428 1 677 . 1 1 103 103 ALA HB3 H 1 1.37 0.03 . 1 . . . . 103 ALA MB . 11428 1 678 . 1 1 103 103 ALA N N 15 122.7 0.1 . 1 . . . . 103 ALA N . 11428 1 679 . 1 1 104 104 THR H H 1 8.61 0.03 . 1 . . . . 104 THR H . 11428 1 680 . 1 1 104 104 THR HA H 1 5.16 0.03 . 1 . . . . 104 THR HA . 11428 1 681 . 1 1 104 104 THR HB H 1 3.78 0.03 . 1 . . . . 104 THR HB . 11428 1 682 . 1 1 104 104 THR HG21 H 1 1.02 0.03 . 1 . . . . 104 THR MG . 11428 1 683 . 1 1 104 104 THR HG22 H 1 1.02 0.03 . 1 . . . . 104 THR MG . 11428 1 684 . 1 1 104 104 THR HG23 H 1 1.02 0.03 . 1 . . . . 104 THR MG . 11428 1 685 . 1 1 104 104 THR N N 15 117.2 0.1 . 1 . . . . 104 THR N . 11428 1 686 . 1 1 105 105 VAL H H 1 9.42 0.03 . 1 . . . . 105 VAL H . 11428 1 687 . 1 1 105 105 VAL HA H 1 3.97 0.03 . 1 . . . . 105 VAL HA . 11428 1 688 . 1 1 105 105 VAL HB H 1 1.37 0.03 . 1 . . . . 105 VAL HB . 11428 1 689 . 1 1 105 105 VAL HG11 H 1 0.76 0.03 . 2 . . . . 105 VAL MG1 . 11428 1 690 . 1 1 105 105 VAL HG12 H 1 0.76 0.03 . 2 . . . . 105 VAL MG1 . 11428 1 691 . 1 1 105 105 VAL HG13 H 1 0.76 0.03 . 2 . . . . 105 VAL MG1 . 11428 1 692 . 1 1 105 105 VAL HG21 H 1 -0.29 0.03 . 2 . . . . 105 VAL MG2 . 11428 1 693 . 1 1 105 105 VAL HG22 H 1 -0.29 0.03 . 2 . . . . 105 VAL MG2 . 11428 1 694 . 1 1 105 105 VAL HG23 H 1 -0.29 0.03 . 2 . . . . 105 VAL MG2 . 11428 1 695 . 1 1 105 105 VAL N N 15 132.9 0.1 . 1 . . . . 105 VAL N . 11428 1 696 . 1 1 106 106 THR H H 1 8.71 0.03 . 1 . . . . 106 THR H . 11428 1 697 . 1 1 106 106 THR HA H 1 5.04 0.03 . 1 . . . . 106 THR HA . 11428 1 698 . 1 1 106 106 THR HB H 1 4.02 0.03 . 1 . . . . 106 THR HB . 11428 1 699 . 1 1 106 106 THR HG21 H 1 1.23 0.03 . 1 . . . . 106 THR MG . 11428 1 700 . 1 1 106 106 THR HG22 H 1 1.23 0.03 . 1 . . . . 106 THR MG . 11428 1 701 . 1 1 106 106 THR HG23 H 1 1.23 0.03 . 1 . . . . 106 THR MG . 11428 1 702 . 1 1 106 106 THR N N 15 124.4 0.1 . 1 . . . . 106 THR N . 11428 1 703 . 1 1 107 107 ASP H H 1 8.79 0.03 . 1 . . . . 107 ASP H . 11428 1 704 . 1 1 107 107 ASP HA H 1 5.41 0.03 . 1 . . . . 107 ASP HA . 11428 1 705 . 1 1 107 107 ASP HB2 H 1 2.69 0.03 . 2 . . . . 107 ASP HB2 . 11428 1 706 . 1 1 107 107 ASP N N 15 127.3 0.1 . 1 . . . . 107 ASP N . 11428 1 707 . 1 1 108 108 THR H H 1 9.28 0.03 . 1 . . . . 108 THR H . 11428 1 708 . 1 1 108 108 THR HA H 1 4.88 0.03 . 1 . . . . 108 THR HA . 11428 1 709 . 1 1 108 108 THR HB H 1 4.02 0.03 . 1 . . . . 108 THR HB . 11428 1 710 . 1 1 108 108 THR HG21 H 1 1.39 0.03 . 1 . . . . 108 THR MG . 11428 1 711 . 1 1 108 108 THR HG22 H 1 1.39 0.03 . 1 . . . . 108 THR MG . 11428 1 712 . 1 1 108 108 THR HG23 H 1 1.39 0.03 . 1 . . . . 108 THR MG . 11428 1 713 . 1 1 108 108 THR N N 15 117.6 0.1 . 1 . . . . 108 THR N . 11428 1 714 . 1 1 109 109 TRP H H 1 8.54 0.03 . 1 . . . . 109 TRP H . 11428 1 715 . 1 1 109 109 TRP HA H 1 4.60 0.03 . 1 . . . . 109 TRP HA . 11428 1 716 . 1 1 109 109 TRP HB2 H 1 3.25 0.03 . 9 . . . . 109 TRP HB2 . 11428 1 717 . 1 1 109 109 TRP HD1 H 1 7.18 0.03 . 1 . . . . 109 TRP HD1 . 11428 1 718 . 1 1 109 109 TRP HE1 H 1 10.79 0.03 . 1 . . . . 109 TRP HE1 . 11428 1 719 . 1 1 109 109 TRP HH2 H 1 7.27 0.03 . 1 . . . . 109 TRP HH2 . 11428 1 720 . 1 1 109 109 TRP HZ2 H 1 7.31 0.03 . 1 . . . . 109 TRP HZ2 . 11428 1 721 . 1 1 109 109 TRP HZ3 H 1 6.67 0.03 . 1 . . . . 109 TRP HZ3 . 11428 1 722 . 1 1 109 109 TRP N N 15 128.6 0.1 . 1 . . . . 109 TRP N . 11428 1 723 . 1 1 109 109 TRP NE1 N 15 133.4 0.1 . 1 . . . . 109 TRP NE1 . 11428 1 724 . 1 1 110 110 ARG HA H 1 4.44 0.03 . 1 . . . . 110 ARG HA . 11428 1 725 . 1 1 110 110 ARG N N 15 135.9 0.1 . 1 . . . . 110 ARG N . 11428 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 11428 1 1 8 11428 1 2 2 11428 1 2 9 11428 1 3 3 11428 1 3 10 11428 1 4 4 11428 1 4 5 11428 1 4 6 11428 1 4 11 11428 1 4 12 11428 1 4 13 11428 1 5 7 11428 1 5 14 11428 1 stop_ save_