data_34069 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34069 _Entry.Title ; Solution structure of oxidized and amidated human IAPP (1-37), the diabetes II peptide. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-11-21 _Entry.Accession_date 2016-11-21 _Entry.Last_release_date 2017-03-20 _Entry.Original_release_date 2017-03-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 D. 'Rodriguez Camargo' D. C. . . 34069 2 K. Tripsianes K. . . . 34069 3 B. Reif B. . . . 34069 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Recombinant human IAPP' . 34069 'Type II Diabetes' . 34069 'protein fibril' . 34069 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34069 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 56 34069 '15N chemical shifts' 42 34069 '1H chemical shifts' 238 34069 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-03-23 . original BMRB . 34069 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5MGQ 'BMRB Entry Tracking System' 34069 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34069 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/srep44041 _Citation.PubMed_ID 28287098 _Citation.Full_citation . _Citation.Title ; The redox environment triggers conformational changes and aggregation of hIAPP in Type II Diabetes. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 44041 _Citation.Page_last 44041 _Citation.Year 2017 _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 D. 'Rodriguez Camargo' D. C. . . 34069 1 2 K. Tripsianes K. . . . 34069 1 3 K. Buday K. . . . 34069 1 4 A. Franko A. . . . 34069 1 5 C. Gobl C. . . . 34069 1 6 C. Hartlmuller C. . . . 34069 1 7 R. Sarkar R. . . . 34069 1 8 M. Aichler M. . . . 34069 1 9 G. Mettenleiter G. . . . 34069 1 10 M. Schulz M. . . . 34069 1 11 A. Boddrich A. . . . 34069 1 12 C. Erck C. . . . 34069 1 13 H. Martens H. . . . 34069 1 14 A. Walch A. K. . . 34069 1 15 T. Madl T. . . . 34069 1 16 E. Wanker E. E. . . 34069 1 17 M. Conrad M. . . . 34069 1 18 M. 'de Angelis' M. H. . . 34069 1 19 B. Reif B. . . . 34069 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34069 _Assembly.ID 1 _Assembly.Name 'Islet amyloid polypeptide' _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 . . . . . . 34069 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34069 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KCNTATCATQRLANFLVHSS NNFGAILSSTNVGSNTX ; _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 yes _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 . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3908.319 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Residue name "ATY" refers to amidation of C-terminal TYR.' _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 34069 1 DAP na 34069 1 'Diabetes-associated peptide' na 34069 1 'Insulinoma amyloid peptide' na 34069 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 . LYS . 34069 1 2 . CYS . 34069 1 3 . ASN . 34069 1 4 . THR . 34069 1 5 . ALA . 34069 1 6 . THR . 34069 1 7 . CYS . 34069 1 8 . ALA . 34069 1 9 . THR . 34069 1 10 . GLN . 34069 1 11 . ARG . 34069 1 12 . LEU . 34069 1 13 . ALA . 34069 1 14 . ASN . 34069 1 15 . PHE . 34069 1 16 . LEU . 34069 1 17 . VAL . 34069 1 18 . HIS . 34069 1 19 . SER . 34069 1 20 . SER . 34069 1 21 . ASN . 34069 1 22 . ASN . 34069 1 23 . PHE . 34069 1 24 . GLY . 34069 1 25 . ALA . 34069 1 26 . ILE . 34069 1 27 . LEU . 34069 1 28 . SER . 34069 1 29 . SER . 34069 1 30 . THR . 34069 1 31 . ASN . 34069 1 32 . VAL . 34069 1 33 . GLY . 34069 1 34 . SER . 34069 1 35 . ASN . 34069 1 36 . THR . 34069 1 37 . TYC . 34069 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 34069 1 . CYS 2 2 34069 1 . ASN 3 3 34069 1 . THR 4 4 34069 1 . ALA 5 5 34069 1 . THR 6 6 34069 1 . CYS 7 7 34069 1 . ALA 8 8 34069 1 . THR 9 9 34069 1 . GLN 10 10 34069 1 . ARG 11 11 34069 1 . LEU 12 12 34069 1 . ALA 13 13 34069 1 . ASN 14 14 34069 1 . PHE 15 15 34069 1 . LEU 16 16 34069 1 . VAL 17 17 34069 1 . HIS 18 18 34069 1 . SER 19 19 34069 1 . SER 20 20 34069 1 . ASN 21 21 34069 1 . ASN 22 22 34069 1 . PHE 23 23 34069 1 . GLY 24 24 34069 1 . ALA 25 25 34069 1 . ILE 26 26 34069 1 . LEU 27 27 34069 1 . SER 28 28 34069 1 . SER 29 29 34069 1 . THR 30 30 34069 1 . ASN 31 31 34069 1 . VAL 32 32 34069 1 . GLY 33 33 34069 1 . SER 34 34 34069 1 . ASN 35 35 34069 1 . THR 36 36 34069 1 . TYC 37 37 34069 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 34069 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . IAPP . 34069 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 34069 _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)' . ; Transformed plasmids containing T7 promoter driven expression are repressed until IPTG induction of T7 RNA polymerase from a lac promoter. ; 469008 . . . . . . . . . . . . 34069 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TYC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TYC _Chem_comp.Entry_ID 34069 _Chem_comp.ID TYC _Chem_comp.Provenance PDB _Chem_comp.Name L-TYROSINAMIDE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code TYC _Chem_comp.PDB_code TYC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TYC _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N2 O2' _Chem_comp.Formula_weight 180.204 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2BF9 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1 InChI InChI 1.03 34069 TYC N[C@@H](Cc1ccc(O)cc1)C(N)=O SMILES_CANONICAL CACTVS 3.341 34069 TYC N[CH](Cc1ccc(O)cc1)C(N)=O SMILES CACTVS 3.341 34069 TYC O=C(N)C(N)Cc1ccc(O)cc1 SMILES ACDLabs 10.04 34069 TYC PQFMNVGMJJMLAE-QMMMGPOBSA-N InChIKey InChI 1.03 34069 TYC c1cc(ccc1CC(C(=O)N)N)O SMILES 'OpenEye OEToolkits' 1.5.0 34069 TYC c1cc(ccc1C[C@@H](C(=O)N)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34069 TYC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S)-2-amino-3-(4-hydroxyphenyl)propanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34069 TYC L-tyrosinamide 'SYSTEMATIC NAME' ACDLabs 10.04 34069 TYC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 2.936 . 2.188 . 10.055 . 1.310 0.957 1.454 1 . 34069 TYC CA CA CA CA . C . . S 0 . . . 1 no no . . . . 2.401 . 3.263 . 9.256 . -0.026 0.428 1.757 2 . 34069 TYC C C C C . C . . N 0 . . . 1 no no . . . . 2.170 . 2.690 . 7.844 . -0.113 0.093 3.224 3 . 34069 TYC O O O O . O . . N 0 . . . 1 no no . . . . 2.650 . 1.571 . 7.634 . 0.880 -0.252 3.826 4 . 34069 TYC CB CB CB CB . C . . N 0 . . . 1 no no . . . . 3.310 . 4.444 . 9.142 . -0.275 -0.833 0.929 5 . 34069 TYC CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 4.237 . 4.840 . 10.234 . -0.188 -0.498 -0.536 6 . 34069 TYC CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 5.293 . 4.093 . 10.686 . 1.025 -0.585 -1.193 7 . 34069 TYC CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 3.974 . 6.080 . 10.806 . -1.323 -0.109 -1.224 8 . 34069 TYC CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 6.152 . 4.498 . 11.725 . 1.107 -0.277 -2.538 9 . 34069 TYC CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 4.819 . 6.500 . 11.813 . -1.245 0.204 -2.567 10 . 34069 TYC OH OH OH OH . O . . N 0 . . . 1 no no . . . . 6.661 . 6.276 . 13.288 . 0.049 0.421 -4.551 11 . 34069 TYC CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 5.876 . 5.741 . 12.277 . -0.028 0.118 -3.228 12 . 34069 TYC NXT NXT NXT NXT . N . . N 0 . . . 1 no no . . . . 1.494 . 3.434 . 6.993 . -1.295 0.177 3.865 13 . 34069 TYC H0 H0 H0 H0 . H . . N 0 . . . 1 no no . . . . 3.623 . 1.756 . 9.771 . 1.970 0.233 1.696 14 . 34069 TYC H H H H . H . . N 0 . . . 1 no no . . . . 2.188 . 1.522 . 10.250 . 1.357 1.069 0.452 15 . 34069 TYC HA HA HA HA . H . . N 0 . . . 1 no no . . . . 1.544 . 3.550 . 9.633 . -0.778 1.178 1.511 16 . 34069 TYC HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 3.853 . 4.304 . 8.351 . 0.476 -1.583 1.176 17 . 34069 TYC HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 2.747 . 5.213 . 8.961 . -1.267 -1.226 1.154 18 . 34069 TYC HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 5.452 . 3.270 . 10.282 . 1.909 -0.893 -0.655 19 . 34069 TYC HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 3.260 . 6.603 . 10.522 . -2.270 -0.042 -0.708 20 . 34069 TYC HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 6.857 . 3.968 . 12.021 . 2.055 -0.344 -3.050 21 . 34069 TYC HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 4.669 . 7.334 . 12.198 . -2.130 0.512 -3.102 22 . 34069 TYC HH HH HH HH . H . . N 0 . . . 1 no no . . . . 7.261 . 5.750 . 13.476 . -0.112 -0.399 -5.036 23 . 34069 TYC HT21 HT21 HT21 1HT2 . H . . N 0 . . . 0 no no . . . . 1.349 . 3.150 . 6.195 . -1.351 -0.038 4.809 24 . 34069 TYC HT22 HT22 HT22 2HT2 . H . . N 0 . . . 0 no no . . . . 1.199 . 4.205 . 7.236 . -2.090 0.454 3.383 25 . 34069 TYC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 34069 TYC 2 . SING N H0 no N 2 . 34069 TYC 3 . SING N H no N 3 . 34069 TYC 4 . SING CA C no N 4 . 34069 TYC 5 . SING CA CB no N 5 . 34069 TYC 6 . SING CA HA no N 6 . 34069 TYC 7 . DOUB C O no N 7 . 34069 TYC 8 . SING C NXT no N 8 . 34069 TYC 9 . SING CB CG no N 9 . 34069 TYC 10 . SING CB HB1 no N 10 . 34069 TYC 11 . SING CB HB2 no N 11 . 34069 TYC 12 . DOUB CG CD1 yes N 12 . 34069 TYC 13 . SING CG CD2 yes N 13 . 34069 TYC 14 . SING CD1 CE1 yes N 14 . 34069 TYC 15 . SING CD1 HD1 no N 15 . 34069 TYC 16 . DOUB CD2 CE2 yes N 16 . 34069 TYC 17 . SING CD2 HD2 no N 17 . 34069 TYC 18 . DOUB CE1 CZ yes N 18 . 34069 TYC 19 . SING CE1 HE1 no N 19 . 34069 TYC 20 . SING CE2 CZ yes N 20 . 34069 TYC 21 . SING CE2 HE2 no N 21 . 34069 TYC 22 . SING OH CZ no N 22 . 34069 TYC 23 . SING OH HH no N 23 . 34069 TYC 24 . SING NXT HT21 no N 24 . 34069 TYC 25 . SING NXT HT22 no N 25 . 34069 TYC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34069 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '150 uM [U-99% 13C; U-99% 15N] Islet Amyloid Polypeptide (IAPP or Amylin), 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Islet Amyloid Polypeptide (IAPP or Amylin)' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 34069 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 34069 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.3 . pH 34069 1 pressure 1 . atm 34069 1 temperature 278 . K 34069 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34069 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 34069 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34069 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34069 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34069 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34069 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34069 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34069 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34069 3 'peak picking' 34069 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34069 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34069 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34069 4 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 34069 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker Avance' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34069 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker Avance' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34069 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker Avance' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 34069 _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 Bruker 'Bruker Avance' . 500 . . . 34069 1 2 NMR_spectrometer_2 Bruker 'Bruker Avance' . 600 . . . 34069 1 3 NMR_spectrometer_3 Bruker 'Bruker Avance' . 750 . . . 34069 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 34069 _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 . . . . . . . . . . . . . . . . 34069 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34069 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34069 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34069 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34069 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34069 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 34069 _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 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25144953 . . . . . 34069 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 34069 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132912 . . . . . 34069 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 34069 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 34069 1 2 '2D 1H-13C HSQC' . . . 34069 1 3 '3D HNCACB' . . . 34069 1 4 '3D CBCA(CO)NH' . . . 34069 1 5 '3D HCCH-TOCSY' . . . 34069 1 6 '3D 1H-15N NOESY' . . . 34069 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 3.988 0.003 . 1 . 2 . A 1 LYS HA . 34069 1 2 . 1 1 1 1 LYS HB2 H 1 1.874 0.020 . 1 . 277 . A 1 LYS HB2 . 34069 1 3 . 1 1 1 1 LYS HB3 H 1 1.874 0.020 . 1 . 4 . A 1 LYS HB3 . 34069 1 4 . 1 1 1 1 LYS HG2 H 1 1.379 0.008 . 1 . 280 . A 1 LYS HG2 . 34069 1 5 . 1 1 1 1 LYS HG3 H 1 1.379 0.008 . 1 . 6 . A 1 LYS HG3 . 34069 1 6 . 1 1 1 1 LYS HD2 H 1 1.673 0.020 . 1 . 278 . A 1 LYS HD2 . 34069 1 7 . 1 1 1 1 LYS HD3 H 1 1.673 0.020 . 1 . 8 . A 1 LYS HD3 . 34069 1 8 . 1 1 1 1 LYS HE2 H 1 2.974 0.001 . 1 . 279 . A 1 LYS HE2 . 34069 1 9 . 1 1 1 1 LYS HE3 H 1 2.974 0.001 . 1 . 10 . A 1 LYS HE3 . 34069 1 10 . 1 1 1 1 LYS CA C 13 55.410 0.200 . 1 . 1 . A 1 LYS CA . 34069 1 11 . 1 1 1 1 LYS CB C 13 33.249 0.200 . 1 . 3 . A 1 LYS CB . 34069 1 12 . 1 1 1 1 LYS CG C 13 23.785 0.200 . 1 . 5 . A 1 LYS CG . 34069 1 13 . 1 1 1 1 LYS CD C 13 29.160 0.200 . 1 . 7 . A 1 LYS CD . 34069 1 14 . 1 1 1 1 LYS CE C 13 41.876 0.001 . 1 . 9 . A 1 LYS CE . 34069 1 15 . 1 1 2 2 CYS H H 1 9.044 0.020 . 1 . 12 . A 2 CYS H . 34069 1 16 . 1 1 2 2 CYS HA H 1 4.671 0.020 . 1 . 14 . A 2 CYS HA . 34069 1 17 . 1 1 2 2 CYS HB2 H 1 3.274 0.010 . 2 . 16 . A 2 CYS HB2 . 34069 1 18 . 1 1 2 2 CYS HB3 H 1 3.110 0.020 . 2 . 17 . A 2 CYS HB3 . 34069 1 19 . 1 1 2 2 CYS CA C 13 55.784 0.200 . 1 . 13 . A 2 CYS CA . 34069 1 20 . 1 1 2 2 CYS CB C 13 41.505 0.200 . 1 . 15 . A 2 CYS CB . 34069 1 21 . 1 1 2 2 CYS N N 15 122.372 0.200 . 1 . 11 . A 2 CYS N . 34069 1 22 . 1 1 3 3 ASN H H 1 9.027 0.020 . 1 . 19 . A 3 ASN H . 34069 1 23 . 1 1 3 3 ASN HA H 1 4.668 0.009 . 1 . 20 . A 3 ASN HA . 34069 1 24 . 1 1 3 3 ASN HB2 H 1 2.852 0.003 . 1 . 281 . A 3 ASN HB2 . 34069 1 25 . 1 1 3 3 ASN HB3 H 1 2.852 0.003 . 1 . 21 . A 3 ASN HB3 . 34069 1 26 . 1 1 3 3 ASN HD21 H 1 7.655 0.020 . 1 . 23 . A 3 ASN HD21 . 34069 1 27 . 1 1 3 3 ASN HD22 H 1 6.910 0.020 . 1 . 24 . A 3 ASN HD22 . 34069 1 28 . 1 1 3 3 ASN N N 15 124.528 0.049 . 1 . 18 . A 3 ASN N . 34069 1 29 . 1 1 3 3 ASN ND2 N 15 112.528 0.063 . 1 . 22 . A 3 ASN ND2 . 34069 1 30 . 1 1 4 4 THR H H 1 7.644 0.020 . 1 . 26 . A 4 THR H . 34069 1 31 . 1 1 4 4 THR HA H 1 4.490 0.002 . 1 . 28 . A 4 THR HA . 34069 1 32 . 1 1 4 4 THR HB H 1 4.543 0.003 . 1 . 30 . A 4 THR HB . 34069 1 33 . 1 1 4 4 THR HG21 H 1 1.255 0.003 . 1 . 31 . A 4 THR HG21 . 34069 1 34 . 1 1 4 4 THR HG22 H 1 1.255 0.003 . 1 . 31 . A 4 THR HG22 . 34069 1 35 . 1 1 4 4 THR HG23 H 1 1.255 0.003 . 1 . 31 . A 4 THR HG23 . 34069 1 36 . 1 1 4 4 THR CA C 13 61.256 0.200 . 1 . 27 . A 4 THR CA . 34069 1 37 . 1 1 4 4 THR CB C 13 70.992 0.200 . 1 . 29 . A 4 THR CB . 34069 1 38 . 1 1 4 4 THR CG2 C 13 21.708 0.200 . 1 . 32 . A 4 THR CG2 . 34069 1 39 . 1 1 4 4 THR N N 15 111.085 0.030 . 1 . 25 . A 4 THR N . 34069 1 40 . 1 1 5 5 ALA H H 1 8.773 0.021 . 1 . 34 . A 5 ALA H . 34069 1 41 . 1 1 5 5 ALA HA H 1 4.186 0.020 . 1 . 36 . A 5 ALA HA . 34069 1 42 . 1 1 5 5 ALA HB1 H 1 1.463 0.020 . 1 . 37 . A 5 ALA HB1 . 34069 1 43 . 1 1 5 5 ALA HB2 H 1 1.463 0.020 . 1 . 37 . A 5 ALA HB2 . 34069 1 44 . 1 1 5 5 ALA HB3 H 1 1.463 0.020 . 1 . 37 . A 5 ALA HB3 . 34069 1 45 . 1 1 5 5 ALA CA C 13 54.787 0.200 . 1 . 35 . A 5 ALA CA . 34069 1 46 . 1 1 5 5 ALA CB C 13 18.544 0.200 . 1 . 38 . A 5 ALA CB . 34069 1 47 . 1 1 5 5 ALA N N 15 122.949 0.013 . 1 . 33 . A 5 ALA N . 34069 1 48 . 1 1 6 6 THR H H 1 7.990 0.020 . 1 . 40 . A 6 THR H . 34069 1 49 . 1 1 6 6 THR HA H 1 4.251 0.002 . 1 . 42 . A 6 THR HA . 34069 1 50 . 1 1 6 6 THR HB H 1 4.185 0.020 . 1 . 44 . A 6 THR HB . 34069 1 51 . 1 1 6 6 THR HG21 H 1 1.185 0.020 . 1 . 45 . A 6 THR HG21 . 34069 1 52 . 1 1 6 6 THR HG22 H 1 1.185 0.020 . 1 . 45 . A 6 THR HG22 . 34069 1 53 . 1 1 6 6 THR HG23 H 1 1.185 0.020 . 1 . 45 . A 6 THR HG23 . 34069 1 54 . 1 1 6 6 THR CA C 13 63.480 0.200 . 1 . 41 . A 6 THR CA . 34069 1 55 . 1 1 6 6 THR CB C 13 69.199 0.200 . 1 . 43 . A 6 THR CB . 34069 1 56 . 1 1 6 6 THR N N 15 109.621 0.031 . 1 . 39 . A 6 THR N . 34069 1 57 . 1 1 7 7 CYS H H 1 8.153 0.001 . 1 . 47 . A 7 CYS H . 34069 1 58 . 1 1 7 7 CYS HA H 1 4.509 0.020 . 1 . 49 . A 7 CYS HA . 34069 1 59 . 1 1 7 7 CYS HB2 H 1 3.264 0.011 . 2 . 51 . A 7 CYS HB2 . 34069 1 60 . 1 1 7 7 CYS HB3 H 1 3.049 0.012 . 2 . 52 . A 7 CYS HB3 . 34069 1 61 . 1 1 7 7 CYS CA C 13 56.730 0.200 . 1 . 48 . A 7 CYS CA . 34069 1 62 . 1 1 7 7 CYS CB C 13 41.122 0.200 . 1 . 50 . A 7 CYS CB . 34069 1 63 . 1 1 7 7 CYS N N 15 120.674 0.011 . 1 . 46 . A 7 CYS N . 34069 1 64 . 1 1 8 8 ALA H H 1 8.239 0.001 . 1 . 54 . A 8 ALA H . 34069 1 65 . 1 1 8 8 ALA HA H 1 4.252 0.001 . 1 . 56 . A 8 ALA HA . 34069 1 66 . 1 1 8 8 ALA HB1 H 1 1.427 0.016 . 1 . 57 . A 8 ALA HB1 . 34069 1 67 . 1 1 8 8 ALA HB2 H 1 1.427 0.016 . 1 . 57 . A 8 ALA HB2 . 34069 1 68 . 1 1 8 8 ALA HB3 H 1 1.427 0.016 . 1 . 57 . A 8 ALA HB3 . 34069 1 69 . 1 1 8 8 ALA CA C 13 54.018 0.200 . 1 . 55 . A 8 ALA CA . 34069 1 70 . 1 1 8 8 ALA CB C 13 18.643 0.200 . 1 . 58 . A 8 ALA CB . 34069 1 71 . 1 1 8 8 ALA N N 15 124.554 0.030 . 1 . 53 . A 8 ALA N . 34069 1 72 . 1 1 9 9 THR H H 1 8.191 0.020 . 1 . 60 . A 9 THR H . 34069 1 73 . 1 1 9 9 THR HA H 1 4.242 0.020 . 1 . 62 . A 9 THR HA . 34069 1 74 . 1 1 9 9 THR HB H 1 4.190 0.020 . 1 . 64 . A 9 THR HB . 34069 1 75 . 1 1 9 9 THR HG21 H 1 1.202 0.006 . 1 . 65 . A 9 THR HG21 . 34069 1 76 . 1 1 9 9 THR HG22 H 1 1.202 0.006 . 1 . 65 . A 9 THR HG22 . 34069 1 77 . 1 1 9 9 THR HG23 H 1 1.202 0.006 . 1 . 65 . A 9 THR HG23 . 34069 1 78 . 1 1 9 9 THR CA C 13 63.688 0.200 . 1 . 61 . A 9 THR CA . 34069 1 79 . 1 1 9 9 THR CB C 13 69.230 0.200 . 1 . 63 . A 9 THR CB . 34069 1 80 . 1 1 9 9 THR N N 15 113.948 0.200 . 1 . 59 . A 9 THR N . 34069 1 81 . 1 1 10 10 GLN H H 1 8.289 0.002 . 1 . 67 . A 10 GLN H . 34069 1 82 . 1 1 10 10 GLN HA H 1 4.222 0.009 . 1 . 69 . A 10 GLN HA . 34069 1 83 . 1 1 10 10 GLN HB2 H 1 2.009 0.059 . 2 . 71 . A 10 GLN HB2 . 34069 1 84 . 1 1 10 10 GLN HB3 H 1 2.054 0.013 . 2 . 72 . A 10 GLN HB3 . 34069 1 85 . 1 1 10 10 GLN HG2 H 1 2.338 0.006 . 2 . 74 . A 10 GLN HG2 . 34069 1 86 . 1 1 10 10 GLN HG3 H 1 2.373 0.004 . 2 . 75 . A 10 GLN HG3 . 34069 1 87 . 1 1 10 10 GLN HE21 H 1 7.589 0.020 . 1 . 77 . A 10 GLN HE21 . 34069 1 88 . 1 1 10 10 GLN HE22 H 1 6.920 0.020 . 1 . 78 . A 10 GLN HE22 . 34069 1 89 . 1 1 10 10 GLN CA C 13 56.951 0.200 . 1 . 68 . A 10 GLN CA . 34069 1 90 . 1 1 10 10 GLN CB C 13 28.994 0.200 . 1 . 70 . A 10 GLN CB . 34069 1 91 . 1 1 10 10 GLN CG C 13 33.910 0.200 . 1 . 73 . A 10 GLN CG . 34069 1 92 . 1 1 10 10 GLN N N 15 122.840 0.062 . 1 . 66 . A 10 GLN N . 34069 1 93 . 1 1 10 10 GLN NE2 N 15 112.784 0.065 . 1 . 76 . A 10 GLN NE2 . 34069 1 94 . 1 1 11 11 ARG H H 1 8.334 0.002 . 1 . 80 . A 11 ARG H . 34069 1 95 . 1 1 11 11 ARG HA H 1 4.233 0.004 . 1 . 82 . A 11 ARG HA . 34069 1 96 . 1 1 11 11 ARG HB2 H 1 1.790 0.009 . 1 . 84 . A 11 ARG HB2 . 34069 1 97 . 1 1 11 11 ARG HB3 H 1 1.790 0.009 . 1 . 282 . A 11 ARG HB3 . 34069 1 98 . 1 1 11 11 ARG HG2 H 1 1.565 0.004 . 2 . 86 . A 11 ARG HG2 . 34069 1 99 . 1 1 11 11 ARG HG3 H 1 1.641 0.006 . 2 . 87 . A 11 ARG HG3 . 34069 1 100 . 1 1 11 11 ARG HD2 H 1 3.145 0.005 . 1 . 89 . A 11 ARG HD2 . 34069 1 101 . 1 1 11 11 ARG HD3 H 1 3.145 0.005 . 1 . 283 . A 11 ARG HD3 . 34069 1 102 . 1 1 11 11 ARG HE H 1 7.243 0.020 . 1 . 91 . A 11 ARG HE . 34069 1 103 . 1 1 11 11 ARG CA C 13 57.384 0.200 . 1 . 81 . A 11 ARG CA . 34069 1 104 . 1 1 11 11 ARG CB C 13 30.588 0.200 . 1 . 83 . A 11 ARG CB . 34069 1 105 . 1 1 11 11 ARG CG C 13 27.439 0.200 . 1 . 85 . A 11 ARG CG . 34069 1 106 . 1 1 11 11 ARG CD C 13 43.410 0.200 . 1 . 88 . A 11 ARG CD . 34069 1 107 . 1 1 11 11 ARG N N 15 122.101 0.011 . 1 . 79 . A 11 ARG N . 34069 1 108 . 1 1 11 11 ARG NE N 15 84.360 0.023 . 1 . 90 . A 11 ARG NE . 34069 1 109 . 1 1 12 12 LEU H H 1 8.212 0.020 . 1 . 93 . A 12 LEU H . 34069 1 110 . 1 1 12 12 LEU HA H 1 4.293 0.003 . 1 . 95 . A 12 LEU HA . 34069 1 111 . 1 1 12 12 LEU HB2 H 1 1.586 0.005 . 2 . 97 . A 12 LEU HB2 . 34069 1 112 . 1 1 12 12 LEU HB3 H 1 1.654 0.002 . 2 . 98 . A 12 LEU HB3 . 34069 1 113 . 1 1 12 12 LEU HD11 H 1 0.856 0.001 . 2 . 99 . A 12 LEU HD11 . 34069 1 114 . 1 1 12 12 LEU HD12 H 1 0.856 0.001 . 2 . 99 . A 12 LEU HD12 . 34069 1 115 . 1 1 12 12 LEU HD13 H 1 0.856 0.001 . 2 . 99 . A 12 LEU HD13 . 34069 1 116 . 1 1 12 12 LEU HD21 H 1 0.912 0.001 . 2 . 100 . A 12 LEU HD21 . 34069 1 117 . 1 1 12 12 LEU HD22 H 1 0.912 0.001 . 2 . 100 . A 12 LEU HD22 . 34069 1 118 . 1 1 12 12 LEU HD23 H 1 0.912 0.001 . 2 . 100 . A 12 LEU HD23 . 34069 1 119 . 1 1 12 12 LEU CA C 13 55.701 0.200 . 1 . 94 . A 12 LEU CA . 34069 1 120 . 1 1 12 12 LEU CB C 13 42.124 0.200 . 1 . 96 . A 12 LEU CB . 34069 1 121 . 1 1 12 12 LEU N N 15 122.970 0.200 . 1 . 92 . A 12 LEU N . 34069 1 122 . 1 1 13 13 ALA H H 1 8.258 0.002 . 1 . 102 . A 13 ALA H . 34069 1 123 . 1 1 13 13 ALA HA H 1 4.179 0.002 . 1 . 104 . A 13 ALA HA . 34069 1 124 . 1 1 13 13 ALA HB1 H 1 1.319 0.003 . 1 . 105 . A 13 ALA HB1 . 34069 1 125 . 1 1 13 13 ALA HB2 H 1 1.319 0.003 . 1 . 105 . A 13 ALA HB2 . 34069 1 126 . 1 1 13 13 ALA HB3 H 1 1.319 0.003 . 1 . 105 . A 13 ALA HB3 . 34069 1 127 . 1 1 13 13 ALA CA C 13 53.341 0.200 . 1 . 103 . A 13 ALA CA . 34069 1 128 . 1 1 13 13 ALA CB C 13 18.822 0.200 . 1 . 106 . A 13 ALA CB . 34069 1 129 . 1 1 13 13 ALA N N 15 124.021 0.043 . 1 . 101 . A 13 ALA N . 34069 1 130 . 1 1 14 14 ASN H H 1 8.277 0.009 . 1 . 108 . A 14 ASN H . 34069 1 131 . 1 1 14 14 ASN HA H 1 4.553 0.017 . 1 . 110 . A 14 ASN HA . 34069 1 132 . 1 1 14 14 ASN HB2 H 1 2.706 0.007 . 1 . 284 . A 14 ASN HB2 . 34069 1 133 . 1 1 14 14 ASN HB3 H 1 2.706 0.007 . 1 . 112 . A 14 ASN HB3 . 34069 1 134 . 1 1 14 14 ASN HD21 H 1 7.627 0.020 . 1 . 114 . A 14 ASN HD21 . 34069 1 135 . 1 1 14 14 ASN HD22 H 1 6.942 0.010 . 1 . 115 . A 14 ASN HD22 . 34069 1 136 . 1 1 14 14 ASN CA C 13 53.846 0.200 . 1 . 109 . A 14 ASN CA . 34069 1 137 . 1 1 14 14 ASN CB C 13 38.488 0.200 . 1 . 111 . A 14 ASN CB . 34069 1 138 . 1 1 14 14 ASN N N 15 117.050 0.037 . 1 . 107 . A 14 ASN N . 34069 1 139 . 1 1 14 14 ASN ND2 N 15 112.829 0.058 . 1 . 113 . A 14 ASN ND2 . 34069 1 140 . 1 1 15 15 PHE H H 1 8.075 0.002 . 1 . 117 . A 15 PHE H . 34069 1 141 . 1 1 15 15 PHE HA H 1 4.537 0.020 . 1 . 118 . A 15 PHE HA . 34069 1 142 . 1 1 15 15 PHE HB2 H 1 3.056 0.004 . 2 . 119 . A 15 PHE HB2 . 34069 1 143 . 1 1 15 15 PHE HB3 H 1 3.140 0.003 . 2 . 120 . A 15 PHE HB3 . 34069 1 144 . 1 1 15 15 PHE HD1 H 1 7.228 0.006 . 3 . 121 . A 15 PHE HD1 . 34069 1 145 . 1 1 15 15 PHE HD2 H 1 7.228 0.006 . 3 . 121 . A 15 PHE HD2 . 34069 1 146 . 1 1 15 15 PHE HE1 H 1 7.320 0.004 . 3 . 122 . A 15 PHE HE1 . 34069 1 147 . 1 1 15 15 PHE HE2 H 1 7.320 0.004 . 3 . 122 . A 15 PHE HE2 . 34069 1 148 . 1 1 15 15 PHE N N 15 120.304 0.040 . 1 . 116 . A 15 PHE N . 34069 1 149 . 1 1 16 16 LEU H H 1 8.099 0.001 . 1 . 124 . A 16 LEU H . 34069 1 150 . 1 1 16 16 LEU HA H 1 4.254 0.017 . 1 . 126 . A 16 LEU HA . 34069 1 151 . 1 1 16 16 LEU HB2 H 1 1.473 0.003 . 2 . 128 . A 16 LEU HB2 . 34069 1 152 . 1 1 16 16 LEU HB3 H 1 1.587 0.004 . 2 . 129 . A 16 LEU HB3 . 34069 1 153 . 1 1 16 16 LEU HD11 H 1 0.823 0.001 . 2 . 130 . A 16 LEU HD11 . 34069 1 154 . 1 1 16 16 LEU HD12 H 1 0.823 0.001 . 2 . 130 . A 16 LEU HD12 . 34069 1 155 . 1 1 16 16 LEU HD13 H 1 0.823 0.001 . 2 . 130 . A 16 LEU HD13 . 34069 1 156 . 1 1 16 16 LEU HD21 H 1 0.874 0.020 . 2 . 131 . A 16 LEU HD21 . 34069 1 157 . 1 1 16 16 LEU HD22 H 1 0.874 0.020 . 2 . 131 . A 16 LEU HD22 . 34069 1 158 . 1 1 16 16 LEU HD23 H 1 0.874 0.020 . 2 . 131 . A 16 LEU HD23 . 34069 1 159 . 1 1 16 16 LEU CA C 13 55.479 0.200 . 1 . 125 . A 16 LEU CA . 34069 1 160 . 1 1 16 16 LEU CB C 13 42.230 0.200 . 1 . 127 . A 16 LEU CB . 34069 1 161 . 1 1 16 16 LEU N N 15 122.958 0.038 . 1 . 123 . A 16 LEU N . 34069 1 162 . 1 1 17 17 VAL H H 1 8.025 0.020 . 1 . 133 . A 17 VAL H . 34069 1 163 . 1 1 17 17 VAL HA H 1 3.954 0.004 . 1 . 135 . A 17 VAL HA . 34069 1 164 . 1 1 17 17 VAL HB H 1 1.981 0.006 . 1 . 137 . A 17 VAL HB . 34069 1 165 . 1 1 17 17 VAL HG11 H 1 0.837 0.003 . 2 . 138 . A 17 VAL HG11 . 34069 1 166 . 1 1 17 17 VAL HG12 H 1 0.837 0.003 . 2 . 138 . A 17 VAL HG12 . 34069 1 167 . 1 1 17 17 VAL HG13 H 1 0.837 0.003 . 2 . 138 . A 17 VAL HG13 . 34069 1 168 . 1 1 17 17 VAL HG21 H 1 0.906 0.003 . 2 . 139 . A 17 VAL HG21 . 34069 1 169 . 1 1 17 17 VAL HG22 H 1 0.906 0.003 . 2 . 139 . A 17 VAL HG22 . 34069 1 170 . 1 1 17 17 VAL HG23 H 1 0.906 0.003 . 2 . 139 . A 17 VAL HG23 . 34069 1 171 . 1 1 17 17 VAL CA C 13 62.745 0.200 . 1 . 134 . A 17 VAL CA . 34069 1 172 . 1 1 17 17 VAL CB C 13 32.477 0.200 . 1 . 136 . A 17 VAL CB . 34069 1 173 . 1 1 17 17 VAL N N 15 121.206 0.054 . 1 . 132 . A 17 VAL N . 34069 1 174 . 1 1 18 18 HIS H H 1 8.626 0.020 . 1 . 141 . A 18 HIS H . 34069 1 175 . 1 1 18 18 HIS HA H 1 4.707 0.004 . 1 . 143 . A 18 HIS HA . 34069 1 176 . 1 1 18 18 HIS HB2 H 1 3.149 0.020 . 2 . 145 . A 18 HIS HB2 . 34069 1 177 . 1 1 18 18 HIS HB3 H 1 3.229 0.008 . 2 . 146 . A 18 HIS HB3 . 34069 1 178 . 1 1 18 18 HIS HD2 H 1 7.248 0.029 . 1 . 147 . A 18 HIS HD2 . 34069 1 179 . 1 1 18 18 HIS HE1 H 1 8.523 0.020 . 1 . 148 . A 18 HIS HE1 . 34069 1 180 . 1 1 18 18 HIS CA C 13 55.467 0.200 . 1 . 142 . A 18 HIS CA . 34069 1 181 . 1 1 18 18 HIS CB C 13 29.141 0.200 . 1 . 144 . A 18 HIS CB . 34069 1 182 . 1 1 18 18 HIS N N 15 122.454 0.015 . 1 . 140 . A 18 HIS N . 34069 1 183 . 1 1 19 19 SER H H 1 8.464 0.002 . 1 . 150 . A 19 SER H . 34069 1 184 . 1 1 19 19 SER HA H 1 4.436 0.020 . 1 . 151 . A 19 SER HA . 34069 1 185 . 1 1 19 19 SER HB2 H 1 3.782 0.007 . 2 . 152 . A 19 SER HB2 . 34069 1 186 . 1 1 19 19 SER HB3 H 1 3.864 0.005 . 2 . 153 . A 19 SER HB3 . 34069 1 187 . 1 1 19 19 SER N N 15 117.835 0.013 . 1 . 149 . A 19 SER N . 34069 1 188 . 1 1 20 20 SER H H 1 8.552 0.002 . 1 . 155 . A 20 SER H . 34069 1 189 . 1 1 20 20 SER HA H 1 4.440 0.005 . 1 . 156 . A 20 SER HA . 34069 1 190 . 1 1 20 20 SER HB2 H 1 3.828 0.020 . 2 . 157 . A 20 SER HB2 . 34069 1 191 . 1 1 20 20 SER HB3 H 1 3.868 0.001 . 2 . 158 . A 20 SER HB3 . 34069 1 192 . 1 1 20 20 SER N N 15 117.977 0.039 . 1 . 154 . A 20 SER N . 34069 1 193 . 1 1 21 21 ASN H H 1 8.488 0.014 . 1 . 160 . A 21 ASN H . 34069 1 194 . 1 1 21 21 ASN HA H 1 4.633 0.020 . 1 . 161 . A 21 ASN HA . 34069 1 195 . 1 1 21 21 ASN HB2 H 1 2.681 0.020 . 2 . 162 . A 21 ASN HB2 . 34069 1 196 . 1 1 21 21 ASN HB3 H 1 2.711 0.020 . 2 . 163 . A 21 ASN HB3 . 34069 1 197 . 1 1 21 21 ASN HD21 H 1 7.628 0.020 . 1 . 165 . A 21 ASN HD21 . 34069 1 198 . 1 1 21 21 ASN HD22 H 1 6.973 0.020 . 1 . 166 . A 21 ASN HD22 . 34069 1 199 . 1 1 21 21 ASN N N 15 120.295 0.060 . 1 . 159 . A 21 ASN N . 34069 1 200 . 1 1 21 21 ASN ND2 N 15 113.101 0.089 . 1 . 164 . A 21 ASN ND2 . 34069 1 201 . 1 1 22 22 ASN H H 1 8.365 0.003 . 1 . 168 . A 22 ASN H . 34069 1 202 . 1 1 22 22 ASN HA H 1 4.634 0.009 . 1 . 169 . A 22 ASN HA . 34069 1 203 . 1 1 22 22 ASN HB2 H 1 2.617 0.008 . 2 . 170 . A 22 ASN HB2 . 34069 1 204 . 1 1 22 22 ASN HB3 H 1 2.715 0.003 . 2 . 171 . A 22 ASN HB3 . 34069 1 205 . 1 1 22 22 ASN HD21 H 1 7.579 0.001 . 1 . 173 . A 22 ASN HD21 . 34069 1 206 . 1 1 22 22 ASN HD22 H 1 6.914 0.020 . 1 . 174 . A 22 ASN HD22 . 34069 1 207 . 1 1 22 22 ASN N N 15 118.947 0.054 . 1 . 167 . A 22 ASN N . 34069 1 208 . 1 1 22 22 ASN ND2 N 15 112.785 0.065 . 1 . 172 . A 22 ASN ND2 . 34069 1 209 . 1 1 23 23 PHE H H 1 8.304 0.001 . 1 . 176 . A 23 PHE H . 34069 1 210 . 1 1 23 23 PHE HA H 1 4.527 0.001 . 1 . 177 . A 23 PHE HA . 34069 1 211 . 1 1 23 23 PHE HB2 H 1 3.014 0.002 . 2 . 178 . A 23 PHE HB2 . 34069 1 212 . 1 1 23 23 PHE HB3 H 1 3.163 0.005 . 2 . 179 . A 23 PHE HB3 . 34069 1 213 . 1 1 23 23 PHE HD1 H 1 7.220 0.010 . 3 . 180 . A 23 PHE HD1 . 34069 1 214 . 1 1 23 23 PHE HD2 H 1 7.220 0.010 . 3 . 180 . A 23 PHE HD2 . 34069 1 215 . 1 1 23 23 PHE HE1 H 1 7.324 0.001 . 3 . 181 . A 23 PHE HE1 . 34069 1 216 . 1 1 23 23 PHE HE2 H 1 7.324 0.001 . 3 . 181 . A 23 PHE HE2 . 34069 1 217 . 1 1 23 23 PHE N N 15 120.680 0.048 . 1 . 175 . A 23 PHE N . 34069 1 218 . 1 1 24 24 GLY H H 1 8.371 0.001 . 1 . 183 . A 24 GLY H . 34069 1 219 . 1 1 24 24 GLY HA2 H 1 3.798 0.020 . 2 . 184 . A 24 GLY HA2 . 34069 1 220 . 1 1 24 24 GLY HA3 H 1 3.868 0.001 . 2 . 185 . A 24 GLY HA3 . 34069 1 221 . 1 1 24 24 GLY N N 15 110.477 0.015 . 1 . 182 . A 24 GLY N . 34069 1 222 . 1 1 25 25 ALA H H 1 8.049 0.020 . 1 . 187 . A 25 ALA H . 34069 1 223 . 1 1 25 25 ALA HA H 1 4.268 0.001 . 1 . 189 . A 25 ALA HA . 34069 1 224 . 1 1 25 25 ALA HB1 H 1 1.332 0.011 . 1 . 190 . A 25 ALA HB1 . 34069 1 225 . 1 1 25 25 ALA HB2 H 1 1.332 0.011 . 1 . 190 . A 25 ALA HB2 . 34069 1 226 . 1 1 25 25 ALA HB3 H 1 1.332 0.011 . 1 . 190 . A 25 ALA HB3 . 34069 1 227 . 1 1 25 25 ALA CA C 13 52.494 0.200 . 1 . 188 . A 25 ALA CA . 34069 1 228 . 1 1 25 25 ALA CB C 13 19.288 0.200 . 1 . 191 . A 25 ALA CB . 34069 1 229 . 1 1 25 25 ALA N N 15 123.740 0.012 . 1 . 186 . A 25 ALA N . 34069 1 230 . 1 1 26 26 ILE H H 1 8.271 0.020 . 1 . 193 . A 26 ILE H . 34069 1 231 . 1 1 26 26 ILE HA H 1 4.524 0.020 . 1 . 195 . A 26 ILE HA . 34069 1 232 . 1 1 26 26 ILE HB H 1 1.813 0.006 . 1 . 197 . A 26 ILE HB . 34069 1 233 . 1 1 26 26 ILE HG12 H 1 1.161 0.020 . 2 . 201 . A 26 ILE HG12 . 34069 1 234 . 1 1 26 26 ILE HG13 H 1 1.470 0.020 . 2 . 202 . A 26 ILE HG13 . 34069 1 235 . 1 1 26 26 ILE HG21 H 1 0.854 0.015 . 1 . 198 . A 26 ILE HG21 . 34069 1 236 . 1 1 26 26 ILE HG22 H 1 0.854 0.015 . 1 . 198 . A 26 ILE HG22 . 34069 1 237 . 1 1 26 26 ILE HG23 H 1 0.854 0.015 . 1 . 198 . A 26 ILE HG23 . 34069 1 238 . 1 1 26 26 ILE HD11 H 1 0.823 0.001 . 1 . 203 . A 26 ILE HD11 . 34069 1 239 . 1 1 26 26 ILE HD12 H 1 0.823 0.001 . 1 . 203 . A 26 ILE HD12 . 34069 1 240 . 1 1 26 26 ILE HD13 H 1 0.823 0.001 . 1 . 203 . A 26 ILE HD13 . 34069 1 241 . 1 1 26 26 ILE CA C 13 61.051 0.200 . 1 . 194 . A 26 ILE CA . 34069 1 242 . 1 1 26 26 ILE CB C 13 38.325 0.200 . 1 . 196 . A 26 ILE CB . 34069 1 243 . 1 1 26 26 ILE CG1 C 13 27.309 0.200 . 1 . 200 . A 26 ILE CG1 . 34069 1 244 . 1 1 26 26 ILE CG2 C 13 17.426 0.200 . 1 . 199 . A 26 ILE CG2 . 34069 1 245 . 1 1 26 26 ILE CD1 C 13 12.691 0.200 . 1 . 204 . A 26 ILE CD1 . 34069 1 246 . 1 1 26 26 ILE N N 15 120.913 0.004 . 1 . 192 . A 26 ILE N . 34069 1 247 . 1 1 27 27 LEU H H 1 8.491 0.020 . 1 . 206 . A 27 LEU H . 34069 1 248 . 1 1 27 27 LEU HA H 1 4.093 0.008 . 1 . 208 . A 27 LEU HA . 34069 1 249 . 1 1 27 27 LEU HB2 H 1 1.605 0.020 . 2 . 210 . A 27 LEU HB2 . 34069 1 250 . 1 1 27 27 LEU HB3 H 1 1.561 0.007 . 2 . 211 . A 27 LEU HB3 . 34069 1 251 . 1 1 27 27 LEU HG H 1 1.624 0.020 . 1 . 212 . A 27 LEU HG . 34069 1 252 . 1 1 27 27 LEU HD11 H 1 0.824 0.020 . 2 . 213 . A 27 LEU HD11 . 34069 1 253 . 1 1 27 27 LEU HD12 H 1 0.824 0.020 . 2 . 213 . A 27 LEU HD12 . 34069 1 254 . 1 1 27 27 LEU HD13 H 1 0.824 0.020 . 2 . 213 . A 27 LEU HD13 . 34069 1 255 . 1 1 27 27 LEU HD21 H 1 0.885 0.020 . 2 . 214 . A 27 LEU HD21 . 34069 1 256 . 1 1 27 27 LEU HD22 H 1 0.885 0.020 . 2 . 214 . A 27 LEU HD22 . 34069 1 257 . 1 1 27 27 LEU HD23 H 1 0.885 0.020 . 2 . 214 . A 27 LEU HD23 . 34069 1 258 . 1 1 27 27 LEU CA C 13 55.084 0.200 . 1 . 207 . A 27 LEU CA . 34069 1 259 . 1 1 27 27 LEU CB C 13 42.172 0.200 . 1 . 209 . A 27 LEU CB . 34069 1 260 . 1 1 27 27 LEU N N 15 127.308 0.006 . 1 . 205 . A 27 LEU N . 34069 1 261 . 1 1 28 28 SER H H 1 8.439 0.001 . 1 . 216 . A 28 SER H . 34069 1 262 . 1 1 28 28 SER HA H 1 4.407 0.020 . 1 . 217 . A 28 SER HA . 34069 1 263 . 1 1 28 28 SER HB2 H 1 3.822 0.004 . 2 . 218 . A 28 SER HB2 . 34069 1 264 . 1 1 28 28 SER HB3 H 1 3.881 0.003 . 2 . 219 . A 28 SER HB3 . 34069 1 265 . 1 1 28 28 SER N N 15 117.197 0.025 . 1 . 215 . A 28 SER N . 34069 1 266 . 1 1 29 29 SER H H 1 8.495 0.020 . 1 . 221 . A 29 SER H . 34069 1 267 . 1 1 29 29 SER HA H 1 4.497 0.003 . 1 . 222 . A 29 SER HA . 34069 1 268 . 1 1 29 29 SER HB2 H 1 3.843 0.005 . 2 . 223 . A 29 SER HB2 . 34069 1 269 . 1 1 29 29 SER HB3 H 1 3.917 0.003 . 2 . 224 . A 29 SER HB3 . 34069 1 270 . 1 1 29 29 SER N N 15 118.045 0.200 . 1 . 220 . A 29 SER N . 34069 1 271 . 1 1 30 30 THR H H 1 8.227 0.020 . 1 . 226 . A 30 THR H . 34069 1 272 . 1 1 30 30 THR HA H 1 4.324 0.020 . 1 . 228 . A 30 THR HA . 34069 1 273 . 1 1 30 30 THR HB H 1 4.226 0.001 . 1 . 230 . A 30 THR HB . 34069 1 274 . 1 1 30 30 THR HG21 H 1 1.167 0.020 . 1 . 231 . A 30 THR HG21 . 34069 1 275 . 1 1 30 30 THR HG22 H 1 1.167 0.020 . 1 . 231 . A 30 THR HG22 . 34069 1 276 . 1 1 30 30 THR HG23 H 1 1.167 0.020 . 1 . 231 . A 30 THR HG23 . 34069 1 277 . 1 1 30 30 THR CA C 13 61.989 0.200 . 1 . 227 . A 30 THR CA . 34069 1 278 . 1 1 30 30 THR CB C 13 69.508 0.200 . 1 . 229 . A 30 THR CB . 34069 1 279 . 1 1 30 30 THR N N 15 115.309 0.015 . 1 . 225 . A 30 THR N . 34069 1 280 . 1 1 31 31 ASN H H 1 8.473 0.020 . 1 . 233 . A 31 ASN H . 34069 1 281 . 1 1 31 31 ASN HA H 1 4.738 0.002 . 1 . 234 . A 31 ASN HA . 34069 1 282 . 1 1 31 31 ASN HB2 H 1 2.716 0.006 . 2 . 235 . A 31 ASN HB2 . 34069 1 283 . 1 1 31 31 ASN HB3 H 1 2.806 0.011 . 2 . 236 . A 31 ASN HB3 . 34069 1 284 . 1 1 31 31 ASN HD21 H 1 7.649 0.020 . 1 . 237 . A 31 ASN HD21 . 34069 1 285 . 1 1 31 31 ASN HD22 H 1 6.965 0.002 . 1 . 238 . A 31 ASN HD22 . 34069 1 286 . 1 1 31 31 ASN N N 15 121.590 0.049 . 1 . 232 . A 31 ASN N . 34069 1 287 . 1 1 32 32 VAL H H 1 8.246 0.006 . 1 . 240 . A 32 VAL H . 34069 1 288 . 1 1 32 32 VAL HA H 1 4.082 0.020 . 1 . 242 . A 32 VAL HA . 34069 1 289 . 1 1 32 32 VAL HB H 1 2.097 0.007 . 1 . 244 . A 32 VAL HB . 34069 1 290 . 1 1 32 32 VAL HG11 H 1 0.909 0.015 . 1 . 245 . A 32 VAL HG11 . 34069 1 291 . 1 1 32 32 VAL HG12 H 1 0.909 0.015 . 1 . 245 . A 32 VAL HG12 . 34069 1 292 . 1 1 32 32 VAL HG13 H 1 0.909 0.015 . 1 . 245 . A 32 VAL HG13 . 34069 1 293 . 1 1 32 32 VAL HG21 H 1 0.909 0.015 . 1 . 246 . A 32 VAL HG21 . 34069 1 294 . 1 1 32 32 VAL HG22 H 1 0.909 0.015 . 1 . 246 . A 32 VAL HG22 . 34069 1 295 . 1 1 32 32 VAL HG23 H 1 0.909 0.015 . 1 . 246 . A 32 VAL HG23 . 34069 1 296 . 1 1 32 32 VAL CA C 13 62.722 0.200 . 1 . 241 . A 32 VAL CA . 34069 1 297 . 1 1 32 32 VAL CB C 13 32.484 0.200 . 1 . 243 . A 32 VAL CB . 34069 1 298 . 1 1 32 32 VAL N N 15 120.808 0.035 . 1 . 239 . A 32 VAL N . 34069 1 299 . 1 1 33 33 GLY H H 1 8.591 0.005 . 1 . 248 . A 33 GLY H . 34069 1 300 . 1 1 33 33 GLY HA2 H 1 3.966 0.020 . 1 . 285 . A 33 GLY HA2 . 34069 1 301 . 1 1 33 33 GLY HA3 H 1 3.966 0.020 . 1 . 249 . A 33 GLY HA3 . 34069 1 302 . 1 1 33 33 GLY N N 15 112.627 0.029 . 1 . 247 . A 33 GLY N . 34069 1 303 . 1 1 34 34 SER H H 1 8.288 0.002 . 1 . 251 . A 34 SER H . 34069 1 304 . 1 1 34 34 SER HA H 1 4.410 0.020 . 1 . 252 . A 34 SER HA . 34069 1 305 . 1 1 34 34 SER HB2 H 1 3.822 0.005 . 2 . 253 . A 34 SER HB2 . 34069 1 306 . 1 1 34 34 SER HB3 H 1 3.862 0.006 . 2 . 254 . A 34 SER HB3 . 34069 1 307 . 1 1 34 34 SER N N 15 115.706 0.041 . 1 . 250 . A 34 SER N . 34069 1 308 . 1 1 35 35 ASN H H 1 8.597 0.020 . 1 . 256 . A 35 ASN H . 34069 1 309 . 1 1 35 35 ASN HA H 1 4.736 0.020 . 1 . 257 . A 35 ASN HA . 34069 1 310 . 1 1 35 35 ASN HB2 H 1 2.728 0.001 . 2 . 258 . A 35 ASN HB2 . 34069 1 311 . 1 1 35 35 ASN HB3 H 1 2.758 0.020 . 2 . 259 . A 35 ASN HB3 . 34069 1 312 . 1 1 35 35 ASN HD21 H 1 7.646 0.020 . 1 . 260 . A 35 ASN HD21 . 34069 1 313 . 1 1 35 35 ASN HD22 H 1 7.646 0.020 . 1 . 286 . A 35 ASN HD22 . 34069 1 314 . 1 1 35 35 ASN N N 15 120.865 0.075 . 1 . 255 . A 35 ASN N . 34069 1 315 . 1 1 36 36 THR H H 1 8.134 0.020 . 1 . 262 . A 36 THR H . 34069 1 316 . 1 1 36 36 THR HA H 1 4.202 0.029 . 1 . 264 . A 36 THR HA . 34069 1 317 . 1 1 36 36 THR HB H 1 4.080 0.020 . 1 . 266 . A 36 THR HB . 34069 1 318 . 1 1 36 36 THR HG21 H 1 1.046 0.014 . 1 . 267 . A 36 THR HG21 . 34069 1 319 . 1 1 36 36 THR HG22 H 1 1.046 0.014 . 1 . 267 . A 36 THR HG22 . 34069 1 320 . 1 1 36 36 THR HG23 H 1 1.046 0.014 . 1 . 267 . A 36 THR HG23 . 34069 1 321 . 1 1 36 36 THR CA C 13 62.273 0.200 . 1 . 263 . A 36 THR CA . 34069 1 322 . 1 1 36 36 THR CB C 13 69.537 0.200 . 1 . 265 . A 36 THR CB . 34069 1 323 . 1 1 36 36 THR N N 15 114.523 0.011 . 1 . 261 . A 36 THR N . 34069 1 324 . 1 1 37 37 TYC H H 1 8.210 0.002 . 1 . 269 . A 37 TYC H . 34069 1 325 . 1 1 37 37 TYC N N 15 122.839 0.065 . 1 . 268 . A 37 TYC N . 34069 1 326 . 1 1 37 37 TYC CA C 13 57.666 0.200 . 1 . 270 . A 37 TYC CA . 34069 1 327 . 1 1 37 37 TYC CB C 13 38.686 0.200 . 1 . 272 . A 37 TYC CB . 34069 1 328 . 1 1 37 37 TYC HA H 1 4.511 0.020 . 1 . 271 . A 37 TYC HA . 34069 1 329 . 1 1 37 37 TYC HB1 H 1 3.073 0.020 . 2 . 274 . A 37 TYC HB1 . 34069 1 330 . 1 1 37 37 TYC HB2 H 1 2.907 0.020 . 2 . 273 . A 37 TYC HB2 . 34069 1 331 . 1 1 37 37 TYC HD1 H 1 7.130 0.020 . 3 . 275 . A 37 TYC HD1 . 34069 1 332 . 1 1 37 37 TYC HD2 H 1 7.130 0.020 . 3 . 275 . A 37 TYC HD2 . 34069 1 333 . 1 1 37 37 TYC HE1 H 1 6.787 0.020 . 3 . 276 . A 37 TYC HE1 . 34069 1 334 . 1 1 37 37 TYC HE2 H 1 6.787 0.020 . 3 . 276 . A 37 TYC HE2 . 34069 1 335 . 1 1 37 37 TYC HT21 H 1 7.159 0.020 . 1 . 287 . A 37 TYC HT21 . 34069 1 336 . 1 1 37 37 TYC HT22 H 1 7.519 0.020 . 1 . 288 . A 37 TYC HT22 . 34069 1 stop_ save_