data_51183 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51183 _Entry.Title ; Reduced Human Amylin HNz-PEGylated ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-11-16 _Entry.Accession_date 2021-11-16 _Entry.Last_release_date 2021-11-16 _Entry.Original_release_date 2021-11-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Chemical shift assignment of reduced PEG-amylin, PEGylated at HNz of Lys1.' _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 Talita 'de Araujo' . S. . 0000-0003-0509-0386 51183 2 'Luis Mauricio' Lima . T.R. . 0000-0001-6020-0504 51183 3 Marcius Almeida . S. . 0000-0003-4921-8185 51183 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51183 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 187 51183 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 . . 2021-12-01 . original BMRB . 51183 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51013 'Human Amylin HNa-PEGylated, alpha' 51183 BMRB 51014 'Human Amylin HNa-PEGylated, zeta' 51183 BMRB 51182 'Human Amylin Bis-PEGylated, zeta and alpha' 51183 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51183 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Unambiguous characterization of PEGylation site on human amylin by 2D NMR ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Peptide Science' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Luis Mauricio' Lima . T.R. . . 51183 1 2 Talita 'de Araujo' . S. . . 51183 1 3 Marcius Almeida . S. . . 51183 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Amylin 51183 1 Diabetes 51183 1 'Islet amyloid polypeptide' 51183 1 'NMR spectroscopy' 51183 1 PEGylation 51183 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51183 _Assembly.ID 1 _Assembly.Name 'Human Amylin HNz-PEGylated' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'Human Amylin' 1 $entity_1 . . yes native no no . . . 51183 1 2 'polyethylene glycol' 2 $entity_PEG . . no native no no . . . 51183 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51183 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KCNTATCATQRLANFLVHSS NNFGAILSSTNVGSNTYX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LYS . 51183 1 2 . CYS . 51183 1 3 . ASN . 51183 1 4 . THR . 51183 1 5 . ALA . 51183 1 6 . THR . 51183 1 7 . CYS . 51183 1 8 . ALA . 51183 1 9 . THR . 51183 1 10 . GLN . 51183 1 11 . ARG . 51183 1 12 . LEU . 51183 1 13 . ALA . 51183 1 14 . ASN . 51183 1 15 . PHE . 51183 1 16 . LEU . 51183 1 17 . VAL . 51183 1 18 . HIS . 51183 1 19 . SER . 51183 1 20 . SER . 51183 1 21 . ASN . 51183 1 22 . ASN . 51183 1 23 . PHE . 51183 1 24 . GLY . 51183 1 25 . ALA . 51183 1 26 . ILE . 51183 1 27 . LEU . 51183 1 28 . SER . 51183 1 29 . SER . 51183 1 30 . THR . 51183 1 31 . ASN . 51183 1 32 . VAL . 51183 1 33 . GLY . 51183 1 34 . SER . 51183 1 35 . ASN . 51183 1 36 . THR . 51183 1 37 . TYR . 51183 1 38 . NH2 . 51183 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 51183 1 . CYS 2 2 51183 1 . ASN 3 3 51183 1 . THR 4 4 51183 1 . ALA 5 5 51183 1 . THR 6 6 51183 1 . CYS 7 7 51183 1 . ALA 8 8 51183 1 . THR 9 9 51183 1 . GLN 10 10 51183 1 . ARG 11 11 51183 1 . LEU 12 12 51183 1 . ALA 13 13 51183 1 . ASN 14 14 51183 1 . PHE 15 15 51183 1 . LEU 16 16 51183 1 . VAL 17 17 51183 1 . HIS 18 18 51183 1 . SER 19 19 51183 1 . SER 20 20 51183 1 . ASN 21 21 51183 1 . ASN 22 22 51183 1 . PHE 23 23 51183 1 . GLY 24 24 51183 1 . ALA 25 25 51183 1 . ILE 26 26 51183 1 . LEU 27 27 51183 1 . SER 28 28 51183 1 . SER 29 29 51183 1 . THR 30 30 51183 1 . ASN 31 31 51183 1 . VAL 32 32 51183 1 . GLY 33 33 51183 1 . SER 34 34 51183 1 . ASN 35 35 51183 1 . THR 36 36 51183 1 . TYR 37 37 51183 1 . NH2 38 38 51183 1 stop_ save_ save_entity_PEG _Entity.Sf_category entity _Entity.Sf_framecode entity_PEG _Entity.Entry_ID 51183 _Entity.ID 2 _Entity.BMRB_code PEG _Entity.Name entity_PEG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PEG _Entity.Nonpolymer_comp_label $chem_comp_PEG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 106.120 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID DI(HYDROXYETHYL)ETHER BMRB 51183 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID DI(HYDROXYETHYL)ETHER BMRB 51183 2 PEG 'Three letter code' 51183 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PEG $chem_comp_PEG 51183 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51183 _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 . . . . . . . . . . . . 'UniProt Id.: P10997' 51183 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51183 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 51183 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PEG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PEG _Chem_comp.Entry_ID 51183 _Chem_comp.ID PEG _Chem_comp.Provenance PDB _Chem_comp.Name DI(HYDROXYETHYL)ETHER _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PEG _Chem_comp.PDB_code PEG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PEG _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 _Chem_comp.Mon_nstd_flag no _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 no _Chem_comp.Formula 'C4 H10 O3' _Chem_comp.Formula_weight 106.120 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DP7 _Chem_comp.Processing_site RCSB _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 C(COCCO)O SMILES 'OpenEye OEToolkits' 1.7.6 51183 PEG C(COCCO)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51183 PEG InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 InChI InChI 1.03 51183 PEG MTHSVFCYNBDYFN-UHFFFAOYSA-N InChIKey InChI 1.03 51183 PEG OCCOCCO SMILES ACDLabs 12.01 51183 PEG OCCOCCO SMILES CACTVS 3.370 51183 PEG OCCOCCO SMILES_CANONICAL CACTVS 3.370 51183 PEG 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 2,2'-oxydiethanol 'SYSTEMATIC NAME' ACDLabs 12.01 51183 PEG 2-(2-hydroxyethyloxy)ethanol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51183 PEG 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 C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 41.441 . 37.075 . 46.961 . -2.339 -0.042 -0.588 1 . 51183 PEG O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . 41.169 . 36.262 . 45.821 . -2.667 -0.784 0.588 2 . 51183 PEG C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 42.671 . 36.527 . 47.673 . -1.162 0.890 -0.292 3 . 51183 PEG O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 42.583 . 35.973 . 49.017 . 0.000 0.112 0.000 4 . 51183 PEG C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . 43.768 . 35.450 . 49.688 . 1.162 0.890 0.292 5 . 51183 PEG C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 43.382 . 34.037 . 50.091 . 2.339 -0.042 0.588 6 . 51183 PEG O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 44.336 . 33.237 . 50.766 . 2.667 -0.784 -0.589 7 . 51183 PEG H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . 41.630 . 38.110 . 46.640 . -2.065 -0.731 -1.388 8 . 51183 PEG H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 40.579 . 37.054 . 47.644 . -3.201 0.549 -0.897 9 . 51183 PEG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . 40.403 . 36.596 . 45.369 . -3.406 -1.397 0.473 10 . 51183 PEG H21 H21 H21 H21 . H . . N 0 . . . 1 N N . . . . 43.071 . 35.727 . 47.032 . -0.969 1.519 -1.161 11 . 51183 PEG H22 H22 H22 H22 . H . . N 0 . . . 1 N N . . . . 43.395 . 37.353 . 47.724 . -1.403 1.519 0.565 12 . 51183 PEG H31 H31 H31 H31 . H . . N 0 . . . 1 N N . . . . 44.629 . 35.438 . 49.004 . 1.403 1.519 -0.564 13 . 51183 PEG H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . 44.012 . 36.054 . 50.574 . 0.969 1.518 1.162 14 . 51183 PEG H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 42.503 . 34.116 . 50.748 . 3.201 0.548 0.898 15 . 51183 PEG H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . 43.104 . 33.502 . 49.171 . 2.065 -0.731 1.387 16 . 51183 PEG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N N . . . . 43.959 . 32.385 . 50.954 . 3.406 -1.397 -0.474 17 . 51183 PEG 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 C1 O1 N N 1 . 51183 PEG 2 . SING C1 C2 N N 2 . 51183 PEG 3 . SING C1 H11 N N 3 . 51183 PEG 4 . SING C1 H12 N N 4 . 51183 PEG 5 . SING O1 HO1 N N 5 . 51183 PEG 6 . SING C2 O2 N N 6 . 51183 PEG 7 . SING C2 H21 N N 7 . 51183 PEG 8 . SING C2 H22 N N 8 . 51183 PEG 9 . SING O2 C3 N N 9 . 51183 PEG 10 . SING C3 C4 N N 10 . 51183 PEG 11 . SING C3 H31 N N 11 . 51183 PEG 12 . SING C3 H32 N N 12 . 51183 PEG 13 . SING C4 O4 N N 13 . 51183 PEG 14 . SING C4 H41 N N 14 . 51183 PEG 15 . SING C4 H42 N N 15 . 51183 PEG 16 . SING O4 HO4 N N 16 . 51183 PEG stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 51183 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _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 no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _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=1/H3N/h1H3 InChI InChI 1.02b 51183 NH2 N SMILES ACDLabs 10.04 51183 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 51183 NH2 [NH2] SMILES CACTVS 3.341 51183 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 51183 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 51183 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51183 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 51183 NH2 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 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 51183 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 51183 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 51183 NH2 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 HN1 N N 1 . 51183 NH2 2 . SING N HN2 N N 2 . 51183 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51183 _Sample.ID 1 _Sample.Name 'Human Amylin HNz-PEGylated' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Human Amylin HNz-PEGylated' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 51183 1 2 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM . . . . 51183 1 3 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 51183 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 51183 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample condition' _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 4.5 . pH 51183 1 temperature 285 . K 51183 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51183 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version v4.0.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51183 1 'data analysis' . 51183 1 processing . 51183 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51183 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version v1.9.1.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51183 2 'data analysis' . 51183 2 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 51183 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III spectrometer operating at 1H frequency of 400 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51183 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51183 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 51183 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51183 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 51183 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Human Amylin HNz-PEGylated' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 51183 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51183 1 2 $software_2 . . 51183 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 4.023 0.020 . 1 . . . . . 1 LYS HA . 51183 1 2 . 1 . 1 1 1 LYS HB2 H 1 1.875 0.020 . 1 . . . . . 1 LYS HB2 . 51183 1 3 . 1 . 1 1 1 LYS HB3 H 1 1.875 0.020 . 1 . . . . . 1 LYS HB3 . 51183 1 4 . 1 . 1 1 1 LYS HG2 H 1 1.383 0.020 . 1 . . . . . 1 LYS HG2 . 51183 1 5 . 1 . 1 1 1 LYS HG3 H 1 1.383 0.020 . 1 . . . . . 1 LYS HG3 . 51183 1 6 . 1 . 1 1 1 LYS HD2 H 1 1.564 0.020 . 1 . . . . . 1 LYS HD2 . 51183 1 7 . 1 . 1 1 1 LYS HD3 H 1 1.564 0.020 . 1 . . . . . 1 LYS HD3 . 51183 1 8 . 1 . 1 1 1 LYS HE2 H 1 3.248 0.020 . 1 . . . . . 1 LYS HE2 . 51183 1 9 . 1 . 1 1 1 LYS HE3 H 1 3.248 0.020 . 1 . . . . . 1 LYS HE3 . 51183 1 10 . 1 . 1 1 1 LYS HZ1 H 1 8.233 0.020 . 1 . . . . . 1 LYS HZ1 . 51183 1 11 . 1 . 1 1 1 LYS HZ2 H 1 8.233 0.020 . 1 . . . . . 1 LYS HZ2 . 51183 1 12 . 1 . 1 1 1 LYS HZ3 H 1 8.233 0.020 . 1 . . . . . 1 LYS HZ3 . 51183 1 13 . 1 . 1 2 2 CYS H H 1 8.911 0.020 . 1 . . . . . 2 CYS H . 51183 1 14 . 1 . 1 2 2 CYS HA H 1 4.529 0.020 . 1 . . . . . 2 CYS HA . 51183 1 15 . 1 . 1 2 2 CYS HB2 H 1 2.902 0.020 . 2 . . . . . 2 CYS HB2 . 51183 1 16 . 1 . 1 2 2 CYS HB3 H 1 2.915 0.020 . 2 . . . . . 2 CYS HB3 . 51183 1 17 . 1 . 1 3 3 ASN H H 1 8.832 0.020 . 1 . . . . . 3 ASN H . 51183 1 18 . 1 . 1 3 3 ASN HA H 1 4.796 0.020 . 1 . . . . . 3 ASN HA . 51183 1 19 . 1 . 1 3 3 ASN HB2 H 1 2.810 0.020 . 1 . . . . . 3 ASN HB2 . 51183 1 20 . 1 . 1 3 3 ASN HB3 H 1 2.810 0.020 . 1 . . . . . 3 ASN HB3 . 51183 1 21 . 1 . 1 4 4 THR H H 1 8.293 0.020 . 1 . . . . . 4 THR H . 51183 1 22 . 1 . 1 4 4 THR HA H 1 4.564 0.020 . 1 . . . . . 4 THR HA . 51183 1 23 . 1 . 1 4 4 THR HB H 1 4.590 0.020 . 1 . . . . . 4 THR HB . 51183 1 24 . 1 . 1 4 4 THR HG21 H 1 1.299 0.020 . 1 . . . . . 4 THR HG21 . 51183 1 25 . 1 . 1 4 4 THR HG22 H 1 1.299 0.020 . 1 . . . . . 4 THR HG22 . 51183 1 26 . 1 . 1 4 4 THR HG23 H 1 1.299 0.020 . 1 . . . . . 4 THR HG23 . 51183 1 27 . 1 . 1 5 5 ALA H H 1 8.587 0.020 . 1 . . . . . 5 ALA H . 51183 1 28 . 1 . 1 5 5 ALA HA H 1 4.317 0.020 . 1 . . . . . 5 ALA HA . 51183 1 29 . 1 . 1 5 5 ALA HB1 H 1 1.409 0.020 . 1 . . . . . 5 ALA HB1 . 51183 1 30 . 1 . 1 5 5 ALA HB2 H 1 1.409 0.020 . 1 . . . . . 5 ALA HB2 . 51183 1 31 . 1 . 1 5 5 ALA HB3 H 1 1.409 0.020 . 1 . . . . . 5 ALA HB3 . 51183 1 32 . 1 . 1 7 7 CYS H H 1 8.421 0.020 . 1 . . . . . 7 CYS H . 51183 1 33 . 1 . 1 7 7 CYS HA H 1 4.491 0.020 . 1 . . . . . 7 CYS HA . 51183 1 34 . 1 . 1 7 7 CYS HB2 H 1 2.922 0.020 . 2 . . . . . 7 CYS HB2 . 51183 1 35 . 1 . 1 7 7 CYS HB3 H 1 2.940 0.020 . 2 . . . . . 7 CYS HB3 . 51183 1 36 . 1 . 1 8 8 ALA H H 1 8.449 0.020 . 1 . . . . . 8 ALA H . 51183 1 37 . 1 . 1 8 8 ALA HA H 1 4.377 0.020 . 1 . . . . . 8 ALA HA . 51183 1 38 . 1 . 1 8 8 ALA HB1 H 1 1.405 0.020 . 1 . . . . . 8 ALA HB1 . 51183 1 39 . 1 . 1 8 8 ALA HB2 H 1 1.405 0.020 . 1 . . . . . 8 ALA HB2 . 51183 1 40 . 1 . 1 8 8 ALA HB3 H 1 1.405 0.020 . 1 . . . . . 8 ALA HB3 . 51183 1 41 . 1 . 1 10 10 GLN H H 1 8.337 0.020 . 1 . . . . . 10 GLN H . 51183 1 42 . 1 . 1 10 10 GLN HA H 1 4.266 0.020 . 1 . . . . . 10 GLN HA . 51183 1 43 . 1 . 1 10 10 GLN HB2 H 1 2.066 0.020 . 2 . . . . . 10 GLN HB2 . 51183 1 44 . 1 . 1 10 10 GLN HB3 H 1 2.061 0.020 . 2 . . . . . 10 GLN HB3 . 51183 1 45 . 1 . 1 10 10 GLN HG2 H 1 2.344 0.020 . 2 . . . . . 10 GLN HG2 . 51183 1 46 . 1 . 1 10 10 GLN HG3 H 1 2.348 0.020 . 2 . . . . . 10 GLN HG3 . 51183 1 47 . 1 . 1 11 11 ARG H H 1 8.388 0.020 . 1 . . . . . 11 ARG H . 51183 1 48 . 1 . 1 11 11 ARG HA H 1 4.257 0.020 . 1 . . . . . 11 ARG HA . 51183 1 49 . 1 . 1 11 11 ARG HB2 H 1 1.776 0.020 . 1 . . . . . 11 ARG HB2 . 51183 1 50 . 1 . 1 11 11 ARG HB3 H 1 1.776 0.020 . 1 . . . . . 11 ARG HB3 . 51183 1 51 . 1 . 1 11 11 ARG HG2 H 1 1.574 0.020 . 2 . . . . . 11 ARG HG2 . 51183 1 52 . 1 . 1 11 11 ARG HG3 H 1 1.613 0.020 . 2 . . . . . 11 ARG HG3 . 51183 1 53 . 1 . 1 11 11 ARG HD2 H 1 3.144 0.020 . 1 . . . . . 11 ARG HD2 . 51183 1 54 . 1 . 1 11 11 ARG HD3 H 1 3.144 0.020 . 1 . . . . . 11 ARG HD3 . 51183 1 55 . 1 . 1 11 11 ARG HE H 1 7.212 0.020 . 1 . . . . . 11 ARG HE . 51183 1 56 . 1 . 1 13 13 ALA H H 1 8.287 0.020 . 1 . . . . . 13 ALA H . 51183 1 57 . 1 . 1 13 13 ALA HA H 1 4.187 0.020 . 1 . . . . . 13 ALA HA . 51183 1 58 . 1 . 1 13 13 ALA HB1 H 1 1.312 0.020 . 1 . . . . . 13 ALA HB1 . 51183 1 59 . 1 . 1 13 13 ALA HB2 H 1 1.312 0.020 . 1 . . . . . 13 ALA HB2 . 51183 1 60 . 1 . 1 13 13 ALA HB3 H 1 1.312 0.020 . 1 . . . . . 13 ALA HB3 . 51183 1 61 . 1 . 1 14 14 ASN H H 1 8.301 0.020 . 1 . . . . . 14 ASN H . 51183 1 62 . 1 . 1 14 14 ASN HA H 1 4.575 0.020 . 1 . . . . . 14 ASN HA . 51183 1 63 . 1 . 1 14 14 ASN HB2 H 1 2.707 0.020 . 1 . . . . . 14 ASN HB2 . 51183 1 64 . 1 . 1 14 14 ASN HB3 H 1 2.707 0.020 . 1 . . . . . 14 ASN HB3 . 51183 1 65 . 1 . 1 15 15 PHE H H 1 8.075 0.020 . 1 . . . . . 15 PHE H . 51183 1 66 . 1 . 1 15 15 PHE HA H 1 4.551 0.020 . 1 . . . . . 15 PHE HA . 51183 1 67 . 1 . 1 15 15 PHE HB2 H 1 3.062 0.020 . 2 . . . . . 15 PHE HB2 . 51183 1 68 . 1 . 1 15 15 PHE HB3 H 1 3.143 0.020 . 2 . . . . . 15 PHE HB3 . 51183 1 69 . 1 . 1 17 17 VAL H H 1 8.006 0.020 . 1 . . . . . 17 VAL H . 51183 1 70 . 1 . 1 17 17 VAL HA H 1 3.970 0.020 . 1 . . . . . 17 VAL HA . 51183 1 71 . 1 . 1 17 17 VAL HB H 1 2.013 0.020 . 1 . . . . . 17 VAL HB . 51183 1 72 . 1 . 1 17 17 VAL HG11 H 1 0.848 0.020 . 1 . . . . . 17 VAL HG11 . 51183 1 73 . 1 . 1 17 17 VAL HG12 H 1 0.848 0.020 . 1 . . . . . 17 VAL HG12 . 51183 1 74 . 1 . 1 17 17 VAL HG13 H 1 0.848 0.020 . 1 . . . . . 17 VAL HG13 . 51183 1 75 . 1 . 1 17 17 VAL HG21 H 1 0.911 0.020 . 1 . . . . . 17 VAL HG21 . 51183 1 76 . 1 . 1 17 17 VAL HG22 H 1 0.911 0.020 . 1 . . . . . 17 VAL HG22 . 51183 1 77 . 1 . 1 17 17 VAL HG23 H 1 0.911 0.020 . 1 . . . . . 17 VAL HG23 . 51183 1 78 . 1 . 1 18 18 HIS H H 1 8.638 0.020 . 1 . . . . . 18 HIS H . 51183 1 79 . 1 . 1 18 18 HIS HA H 1 4.720 0.020 . 1 . . . . . 18 HIS HA . 51183 1 80 . 1 . 1 18 18 HIS HB2 H 1 3.155 0.020 . 2 . . . . . 18 HIS HB2 . 51183 1 81 . 1 . 1 18 18 HIS HB3 H 1 3.243 0.020 . 2 . . . . . 18 HIS HB3 . 51183 1 82 . 1 . 1 18 18 HIS HD2 H 1 7.266 0.020 . 1 . . . . . 18 HIS HD2 . 51183 1 83 . 1 . 1 18 18 HIS HE1 H 1 8.570 0.020 . 1 . . . . . 18 HIS HE1 . 51183 1 84 . 1 . 1 19 19 SER H H 1 8.414 0.020 . 1 . . . . . 19 SER H . 51183 1 85 . 1 . 1 19 19 SER HA H 1 4.457 0.020 . 1 . . . . . 19 SER HA . 51183 1 86 . 1 . 1 19 19 SER HB2 H 1 3.794 0.020 . 2 . . . . . 19 SER HB2 . 51183 1 87 . 1 . 1 19 19 SER HB3 H 1 3.877 0.020 . 2 . . . . . 19 SER HB3 . 51183 1 88 . 1 . 1 20 20 SER H H 1 8.546 0.020 . 1 . . . . . 20 SER H . 51183 1 89 . 1 . 1 20 20 SER HA H 1 4.452 0.020 . 1 . . . . . 20 SER HA . 51183 1 90 . 1 . 1 20 20 SER HB2 H 1 3.853 0.020 . 1 . . . . . 20 SER HB2 . 51183 1 91 . 1 . 1 20 20 SER HB3 H 1 3.853 0.020 . 1 . . . . . 20 SER HB3 . 51183 1 92 . 1 . 1 21 21 ASN H H 1 8.473 0.020 . 1 . . . . . 21 ASN H . 51183 1 93 . 1 . 1 21 21 ASN HA H 1 4.646 0.020 . 1 . . . . . 21 ASN HA . 51183 1 94 . 1 . 1 21 21 ASN HB2 H 1 2.672 0.020 . 2 . . . . . 21 ASN HB2 . 51183 1 95 . 1 . 1 21 21 ASN HB3 H 1 2.707 0.020 . 2 . . . . . 21 ASN HB3 . 51183 1 96 . 1 . 1 22 22 ASN H H 1 8.355 0.020 . 1 . . . . . 22 ASN H . 51183 1 97 . 1 . 1 22 22 ASN HA H 1 4.648 0.020 . 1 . . . . . 22 ASN HA . 51183 1 98 . 1 . 1 22 22 ASN HB2 H 1 2.629 0.020 . 2 . . . . . 22 ASN HB2 . 51183 1 99 . 1 . 1 22 22 ASN HB3 H 1 2.730 0.020 . 2 . . . . . 22 ASN HB3 . 51183 1 100 . 1 . 1 23 23 PHE H H 1 8.288 0.020 . 1 . . . . . 23 PHE H . 51183 1 101 . 1 . 1 23 23 PHE HA H 1 4.533 0.020 . 1 . . . . . 23 PHE HA . 51183 1 102 . 1 . 1 23 23 PHE HB2 H 1 3.030 0.020 . 2 . . . . . 23 PHE HB2 . 51183 1 103 . 1 . 1 23 23 PHE HB3 H 1 3.177 0.020 . 2 . . . . . 23 PHE HB3 . 51183 1 104 . 1 . 1 24 24 GLY H H 1 8.358 0.020 . 1 . . . . . 24 GLY H . 51183 1 105 . 1 . 1 24 24 GLY HA2 H 1 3.823 0.020 . 2 . . . . . 24 GLY HA2 . 51183 1 106 . 1 . 1 24 24 GLY HA3 H 1 3.880 0.020 . 2 . . . . . 24 GLY HA3 . 51183 1 107 . 1 . 1 25 25 ALA H H 1 8.042 0.020 . 1 . . . . . 25 ALA H . 51183 1 108 . 1 . 1 25 25 ALA HA H 1 4.286 0.020 . 1 . . . . . 25 ALA HA . 51183 1 109 . 1 . 1 25 25 ALA HB1 H 1 1.341 0.020 . 1 . . . . . 25 ALA HB1 . 51183 1 110 . 1 . 1 25 25 ALA HB2 H 1 1.341 0.020 . 1 . . . . . 25 ALA HB2 . 51183 1 111 . 1 . 1 25 25 ALA HB3 H 1 1.341 0.020 . 1 . . . . . 25 ALA HB3 . 51183 1 112 . 1 . 1 26 26 ILE H H 1 8.241 0.020 . 1 . . . . . 26 ILE H . 51183 1 113 . 1 . 1 26 26 ILE HA H 1 4.098 0.020 . 1 . . . . . 26 ILE HA . 51183 1 114 . 1 . 1 26 26 ILE HB H 1 1.831 0.020 . 1 . . . . . 26 ILE HB . 51183 1 115 . 1 . 1 26 26 ILE HG12 H 1 1.172 0.020 . 2 . . . . . 26 ILE HG12 . 51183 1 116 . 1 . 1 26 26 ILE HG13 H 1 1.478 0.020 . 1 . . . . . 26 ILE HG13 . 51183 1 117 . 1 . 1 26 26 ILE HG21 H 1 0.873 0.020 . 1 . . . . . 26 ILE HG21 . 51183 1 118 . 1 . 1 26 26 ILE HG22 H 1 0.873 0.020 . 1 . . . . . 26 ILE HG22 . 51183 1 119 . 1 . 1 26 26 ILE HG23 H 1 0.873 0.020 . 1 . . . . . 26 ILE HG23 . 51183 1 120 . 1 . 1 26 26 ILE HD11 H 1 0.830 0.020 . 1 . . . . . 26 ILE HD11 . 51183 1 121 . 1 . 1 26 26 ILE HD12 H 1 0.830 0.020 . 1 . . . . . 26 ILE HD12 . 51183 1 122 . 1 . 1 26 26 ILE HD13 H 1 0.830 0.020 . 1 . . . . . 26 ILE HD13 . 51183 1 123 . 1 . 1 27 27 LEU H H 1 8.464 0.020 . 1 . . . . . 27 LEU H . 51183 1 124 . 1 . 1 27 27 LEU HA H 1 4.403 0.020 . 1 . . . . . 27 LEU HA . 51183 1 125 . 1 . 1 27 27 LEU HB2 H 1 1.583 0.020 . 1 . . . . . 27 LEU HB2 . 51183 1 126 . 1 . 1 27 27 LEU HB3 H 1 1.583 0.020 . 1 . . . . . 27 LEU HB3 . 51183 1 127 . 1 . 1 27 27 LEU HG H 1 1.632 0.020 . 1 . . . . . 27 LEU HG . 51183 1 128 . 1 . 1 27 27 LEU HD11 H 1 0.831 0.020 . 1 . . . . . 27 LEU HD11 . 51183 1 129 . 1 . 1 27 27 LEU HD12 H 1 0.831 0.020 . 1 . . . . . 27 LEU HD12 . 51183 1 130 . 1 . 1 27 27 LEU HD13 H 1 0.831 0.020 . 1 . . . . . 27 LEU HD13 . 51183 1 131 . 1 . 1 27 27 LEU HD21 H 1 0.901 0.020 . 1 . . . . . 27 LEU HD21 . 51183 1 132 . 1 . 1 27 27 LEU HD22 H 1 0.901 0.020 . 1 . . . . . 27 LEU HD22 . 51183 1 133 . 1 . 1 27 27 LEU HD23 H 1 0.901 0.020 . 1 . . . . . 27 LEU HD23 . 51183 1 134 . 1 . 1 28 28 SER H H 1 8.414 0.020 . 1 . . . . . 28 SER H . 51183 1 135 . 1 . 1 28 28 SER HA H 1 4.450 0.020 . 1 . . . . . 28 SER HA . 51183 1 136 . 1 . 1 28 28 SER HB2 H 1 3.838 0.020 . 1 . . . . . 28 SER HB2 . 51183 1 137 . 1 . 1 28 28 SER HB3 H 1 3.838 0.020 . 1 . . . . . 28 SER HB3 . 51183 1 138 . 1 . 1 29 29 SER H H 1 8.474 0.020 . 1 . . . . . 29 SER H . 51183 1 139 . 1 . 1 29 29 SER HA H 1 4.506 0.020 . 1 . . . . . 29 SER HA . 51183 1 140 . 1 . 1 29 29 SER HB2 H 1 3.855 0.020 . 1 . . . . . 29 SER HB2 . 51183 1 141 . 1 . 1 29 29 SER HB3 H 1 3.855 0.020 . 1 . . . . . 29 SER HB3 . 51183 1 142 . 1 . 1 30 30 THR H H 1 8.204 0.020 . 1 . . . . . 30 THR H . 51183 1 143 . 1 . 1 30 30 THR HA H 1 4.340 0.020 . 1 . . . . . 30 THR HA . 51183 1 144 . 1 . 1 30 30 THR HB H 1 4.229 0.020 . 1 . . . . . 30 THR HB . 51183 1 145 . 1 . 1 30 30 THR HG21 H 1 1.183 0.020 . 1 . . . . . 30 THR HG21 . 51183 1 146 . 1 . 1 30 30 THR HG22 H 1 1.183 0.020 . 1 . . . . . 30 THR HG22 . 51183 1 147 . 1 . 1 30 30 THR HG23 H 1 1.183 0.020 . 1 . . . . . 30 THR HG23 . 51183 1 148 . 1 . 1 31 31 ASN H H 1 8.456 0.020 . 1 . . . . . 31 ASN H . 51183 1 149 . 1 . 1 31 31 ASN HA H 1 4.747 0.020 . 1 . . . . . 31 ASN HA . 51183 1 150 . 1 . 1 31 31 ASN HB2 H 1 2.741 0.020 . 2 . . . . . 31 ASN HB2 . 51183 1 151 . 1 . 1 31 31 ASN HB3 H 1 2.816 0.020 . 2 . . . . . 31 ASN HB3 . 51183 1 152 . 1 . 1 32 32 VAL H H 1 8.223 0.020 . 1 . . . . . 32 VAL H . 51183 1 153 . 1 . 1 32 32 VAL HA H 1 4.095 0.020 . 1 . . . . . 32 VAL HA . 51183 1 154 . 1 . 1 32 32 VAL HB H 1 2.103 0.020 . 1 . . . . . 32 VAL HB . 51183 1 155 . 1 . 1 32 32 VAL HG11 H 1 0.920 0.020 . 1 . . . . . 32 VAL HG11 . 51183 1 156 . 1 . 1 32 32 VAL HG12 H 1 0.920 0.020 . 1 . . . . . 32 VAL HG12 . 51183 1 157 . 1 . 1 32 32 VAL HG13 H 1 0.920 0.020 . 1 . . . . . 32 VAL HG13 . 51183 1 158 . 1 . 1 32 32 VAL HG21 H 1 0.929 0.020 . 1 . . . . . 32 VAL HG21 . 51183 1 159 . 1 . 1 32 32 VAL HG22 H 1 0.929 0.020 . 1 . . . . . 32 VAL HG22 . 51183 1 160 . 1 . 1 32 32 VAL HG23 H 1 0.929 0.020 . 1 . . . . . 32 VAL HG23 . 51183 1 161 . 1 . 1 33 33 GLY H H 1 8.576 0.020 . 1 . . . . . 33 GLY H . 51183 1 162 . 1 . 1 33 33 GLY HA2 H 1 3.970 0.020 . 1 . . . . . 33 GLY HA2 . 51183 1 163 . 1 . 1 33 33 GLY HA3 H 1 3.970 0.020 . 1 . . . . . 33 GLY HA3 . 51183 1 164 . 1 . 1 34 34 SER H H 1 8.274 0.020 . 1 . . . . . 34 SER H . 51183 1 165 . 1 . 1 34 34 SER HA H 1 4.419 0.020 . 1 . . . . . 34 SER HA . 51183 1 166 . 1 . 1 34 34 SER HB2 H 1 3.816 0.020 . 2 . . . . . 34 SER HB2 . 51183 1 167 . 1 . 1 34 34 SER HB3 H 1 3.861 0.020 . 2 . . . . . 34 SER HB3 . 51183 1 168 . 1 . 1 35 35 ASN H H 1 8.585 0.020 . 1 . . . . . 35 ASN H . 51183 1 169 . 1 . 1 35 35 ASN HA H 1 4.751 0.020 . 1 . . . . . 35 ASN HA . 51183 1 170 . 1 . 1 35 35 ASN HB2 H 1 2.748 0.020 . 1 . . . . . 35 ASN HB2 . 51183 1 171 . 1 . 1 35 35 ASN HB3 H 1 2.748 0.020 . 1 . . . . . 35 ASN HB3 . 51183 1 172 . 1 . 1 36 36 THR H H 1 8.118 0.020 . 1 . . . . . 36 THR H . 51183 1 173 . 1 . 1 36 36 THR HA H 1 4.204 0.020 . 1 . . . . . 36 THR HA . 51183 1 174 . 1 . 1 36 36 THR HB H 1 4.090 0.020 . 1 . . . . . 36 THR HB . 51183 1 175 . 1 . 1 36 36 THR HG21 H 1 1.055 0.020 . 1 . . . . . 36 THR HG21 . 51183 1 176 . 1 . 1 36 36 THR HG22 H 1 1.055 0.020 . 1 . . . . . 36 THR HG22 . 51183 1 177 . 1 . 1 36 36 THR HG23 H 1 1.055 0.020 . 1 . . . . . 36 THR HG23 . 51183 1 178 . 1 . 1 37 37 TYR H H 1 8.196 0.020 . 1 . . . . . 37 TYR H . 51183 1 179 . 1 . 1 37 37 TYR HA H 1 4.525 0.020 . 1 . . . . . 37 TYR HA . 51183 1 180 . 1 . 1 37 37 TYR HB2 H 1 2.917 0.020 . 2 . . . . . 37 TYR HB2 . 51183 1 181 . 1 . 1 37 37 TYR HB3 H 1 3.075 0.020 . 2 . . . . . 37 TYR HB3 . 51183 1 182 . 1 . 1 37 37 TYR HD1 H 1 7.118 0.020 . 1 . . . . . 37 TYR HD1 . 51183 1 183 . 1 . 1 37 37 TYR HD2 H 1 7.118 0.020 . 1 . . . . . 37 TYR HD2 . 51183 1 184 . 1 . 1 37 37 TYR HE1 H 1 6.805 0.020 . 1 . . . . . 37 TYR HE1 . 51183 1 185 . 1 . 1 37 37 TYR HE2 H 1 6.805 0.020 . 1 . . . . . 37 TYR HE2 . 51183 1 186 . 1 . 1 38 38 NH2 HN1 H 1 7.127 0.020 . 1 . . . . . 38 NH2 HT21 . 51183 1 187 . 1 . 1 38 38 NH2 HN2 H 1 7.502 0.020 . 1 . . . . . 38 NH2 HT22 . 51183 1 stop_ save_ ######################### # Other kinds of data # ######################### save_other_data_types_1 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_1 _Other_data_type_list.Entry_ID 51183 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'Reduced Human Amylin HNz-PEGylated Tocsy Spectrum' _Other_data_type_list.Definition . _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'mixing time 60 ms' _Other_data_type_list.Text_data_format . _Other_data_type_list.Text_data . loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 1 '2D 1H-1H TOCSY' . . . 51183 1 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $software_1 . . 51183 1 stop_ save_