data_7311 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7311 _Entry.Title ; Backbone 1H, 13C, and 15N and CB Assignments for Rat Islet Amyloid Polypeptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-10-01 _Entry.Accession_date 2006-10-02 _Entry.Last_release_date 2007-05-04 _Entry.Original_release_date 2007-05-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jessica Williamson . A. . 7311 2 Andrew Miranker . D. . 7311 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 7311 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 111 7311 '15N chemical shifts' 37 7311 '1H chemical shifts' 73 7311 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 . . 2007-05-04 2006-10-01 original author . 7311 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7311 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17123962 _Citation.Full_citation . _Citation.Title 'Direct Detection of Transient alpha-Helical States of Islet Amyloid Polypeptide' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 1 _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 110 _Citation.Page_last 117 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jessica Williamson . A. . 7311 1 2 Andrew Miranker . D. . 7311 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7311 _Assembly.ID 1 _Assembly.Name 'Rat Islet Amyloid Polypeptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _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 'Rat Islet Amyloid Polypeptide' 1 $Rat_IAPP . . yes 'natively unstructured' no no . . 'Multiple assignments for Gly24, Val26 and Leu27 are observed due to isomerizations of adjacent prolines.' 7311 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 7 7 SG . . . . . . . . . . 7311 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Rat_IAPP _Entity.Sf_category entity _Entity.Sf_framecode Rat_IAPP _Entity.Entry_ID 7311 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Rat Islet Amyliod Polypeptide' _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 ; KCNTATCATQRLANFLVRSS NNLGPVLPPTNVGSNTYX ; _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 disulfide bound' _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 'C-terminal tyrosine is amidated' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16314 . IAPP . . . . . 97.30 37 100.00 100.00 2.33e-15 . . . . 7311 1 2 no BMRB 20046 . IAPP . . . . . 51.35 19 100.00 100.00 3.58e-03 . . . . 7311 1 3 no PDB 2KJ7 . "Three-Dimensional Nmr Structure Of Rat Islet Amyloid Polypeptide In Dpc Micelles" . . . . . 97.30 38 100.00 100.00 2.36e-15 . . . . 7311 1 4 no DBJ BAA22051 . "islet amyloid polypeptide [Mus musculus]" . . . . . 97.30 93 100.00 100.00 2.96e-15 . . . . 7311 1 5 no EMBL CAA37003 . "islet amyloid polypeptide [Rattus norvegicus]" . . . . . 97.30 93 100.00 100.00 3.40e-15 . . . . 7311 1 6 no GB AAA37874 . "islet amyloid polypeptide [Mus musculus]" . . . . . 97.30 93 100.00 100.00 2.96e-15 . . . . 7311 1 7 no GB AAA40730 . "amylin precursor [Rattus norvegicus]" . . . . . 97.30 93 100.00 100.00 3.40e-15 . . . . 7311 1 8 no GB AAA41359 . "islet amyloid polypeptide [Rattus norvegicus]" . . . . . 97.30 93 100.00 100.00 3.40e-15 . . . . 7311 1 9 no GB AAH27527 . "Islet amyloid polypeptide [Mus musculus]" . . . . . 97.30 93 100.00 100.00 2.96e-15 . . . . 7311 1 10 no GB EDL10633 . "islet amyloid polypeptide [Mus musculus]" . . . . . 97.30 93 100.00 100.00 2.96e-15 . . . . 7311 1 11 no REF NP_034621 . "islet amyloid polypeptide precursor [Mus musculus]" . . . . . 97.30 93 100.00 100.00 2.96e-15 . . . . 7311 1 12 no REF NP_036718 . "islet amyloid polypeptide precursor [Rattus norvegicus]" . . . . . 97.30 93 100.00 100.00 3.40e-15 . . . . 7311 1 13 no REF XP_006155144 . "PREDICTED: islet amyloid polypeptide isoform X1 [Tupaia chinensis]" . . . . . 97.30 122 97.22 97.22 2.81e-14 . . . . 7311 1 14 no REF XP_006155145 . "PREDICTED: islet amyloid polypeptide isoform X2 [Tupaia chinensis]" . . . . . 97.30 92 97.22 97.22 2.44e-14 . . . . 7311 1 15 no REF XP_006237676 . "PREDICTED: islet amyloid polypeptide isoform X1 [Rattus norvegicus]" . . . . . 97.30 93 100.00 100.00 3.40e-15 . . . . 7311 1 16 no SP P12968 . "RecName: Full=Islet amyloid polypeptide; AltName: Full=Amylin; AltName: Full=Diabetes-associated peptide; Short=DAP; Flags: Pre" . . . . . 97.30 93 100.00 100.00 2.96e-15 . . . . 7311 1 17 no SP P12969 . "RecName: Full=Islet amyloid polypeptide; AltName: Full=Amylin; AltName: Full=Diabetes-associated peptide; Short=DAP; Flags: Pre" . . . . . 97.30 93 100.00 100.00 3.40e-15 . . . . 7311 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 . 7311 1 2 . CYS . 7311 1 3 . ASN . 7311 1 4 . THR . 7311 1 5 . ALA . 7311 1 6 . THR . 7311 1 7 . CYS . 7311 1 8 . ALA . 7311 1 9 . THR . 7311 1 10 . GLN . 7311 1 11 . ARG . 7311 1 12 . LEU . 7311 1 13 . ALA . 7311 1 14 . ASN . 7311 1 15 . PHE . 7311 1 16 . LEU . 7311 1 17 . VAL . 7311 1 18 . ARG . 7311 1 19 . SER . 7311 1 20 . SER . 7311 1 21 . ASN . 7311 1 22 . ASN . 7311 1 23 . LEU . 7311 1 24 . GLY . 7311 1 25 . PRO . 7311 1 26 . VAL . 7311 1 27 . LEU . 7311 1 28 . PRO . 7311 1 29 . PRO . 7311 1 30 . THR . 7311 1 31 . ASN . 7311 1 32 . VAL . 7311 1 33 . GLY . 7311 1 34 . SER . 7311 1 35 . ASN . 7311 1 36 . THR . 7311 1 37 . TYR . 7311 1 38 . NH2 . 7311 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 7311 1 . CYS 2 2 7311 1 . ASN 3 3 7311 1 . THR 4 4 7311 1 . ALA 5 5 7311 1 . THR 6 6 7311 1 . CYS 7 7 7311 1 . ALA 8 8 7311 1 . THR 9 9 7311 1 . GLN 10 10 7311 1 . ARG 11 11 7311 1 . LEU 12 12 7311 1 . ALA 13 13 7311 1 . ASN 14 14 7311 1 . PHE 15 15 7311 1 . LEU 16 16 7311 1 . VAL 17 17 7311 1 . ARG 18 18 7311 1 . SER 19 19 7311 1 . SER 20 20 7311 1 . ASN 21 21 7311 1 . ASN 22 22 7311 1 . LEU 23 23 7311 1 . GLY 24 24 7311 1 . PRO 25 25 7311 1 . VAL 26 26 7311 1 . LEU 27 27 7311 1 . PRO 28 28 7311 1 . PRO 29 29 7311 1 . THR 30 30 7311 1 . ASN 31 31 7311 1 . VAL 32 32 7311 1 . GLY 33 33 7311 1 . SER 34 34 7311 1 . ASN 35 35 7311 1 . THR 36 36 7311 1 . TYR 37 37 7311 1 . NH2 38 38 7311 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 7311 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Rat_IAPP . 10116 organism no . Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 7311 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 7311 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Rat_IAPP . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 7311 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 7311 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 7 12:25:22 2011 ; _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 7311 NH2 N SMILES ACDLabs 10.04 7311 NH2 [NH2] SMILES CACTVS 3.341 7311 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 7311 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 7311 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7311 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 7311 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 7311 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7311 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 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 7311 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 7311 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 7311 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 no N 1 . 7311 NH2 2 . SING N HN2 no N 2 . 7311 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7311 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Rat Islet Amyliod Polypeptide' '[U-13C; U-15N]' . . 1 $Rat_IAPP . protein 1.5 . . mM . . . . 7311 1 2 'potassium chloride' . . . . . . salt 0.1 . . mM . . . . 7311 1 3 'potassium phosphate' . . . . . . buffer 0.05 . . mM . . . . 7311 1 4 'deuterium oxide' . . . . . . solvent 10 . . % . . . . 7311 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7311 _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 5.5 0.1 pH 7311 1 temperature 278 1 K 7311 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 7311 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity-Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7311 _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 CBCANH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7311 1 2 CBCA(CO)NNH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7311 1 3 HNCO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7311 1 4 NOESY-15N-HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7311 1 5 TOCSY-15N-HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7311 1 6 15N-HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7311 1 stop_ save_ save_CBCANH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode CBCANH _NMR_spec_expt.Entry_ID 7311 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name CBCANH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_CBCA(CO)NNH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode CBCA(CO)NNH _NMR_spec_expt.Entry_ID 7311 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name CBCA(CO)NNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCO _NMR_spec_expt.Entry_ID 7311 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NOESY-15N-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NOESY-15N-HSQC _NMR_spec_expt.Entry_ID 7311 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name NOESY-15N-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_TOCSY-15N-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TOCSY-15N-HSQC _NMR_spec_expt.Entry_ID 7311 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name TOCSY-15N-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_15N-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 15N-HSQC _NMR_spec_expt.Entry_ID 7311 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 15N-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7311 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 46 internal indirect 0.2514598 . . . . . . . . . 7311 1 H 1 water protons . . . . ppm 4.96 internal direct 1.0000000 . . . . . . . . . 7311 1 N 15 water protons . . . . ppm 120 internal indirect 0.1013407 . . . . . . . . . 7311 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7311 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 'Multiple assignments for Gly24, Val26 and Leu27 are observed due to isomerizations of adjacent prolines.' _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 $sample_1 isotropic 7311 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 C C 13 171.846 . . 1 . . . . 1 LYS CO . 7311 1 2 . 1 1 1 1 LYS CA C 13 55.59 . . 1 . . . . 1 LYS CA . 7311 1 3 . 1 1 1 1 LYS CB C 13 33.578 . . 1 . . . . 1 LYS CB . 7311 1 4 . 1 1 2 2 CYS H H 1 9.002 0.001 . 1 . . . . 2 CYS H . 7311 1 5 . 1 1 2 2 CYS HA H 1 4.923 . . 1 . . . . 2 CYS HA . 7311 1 6 . 1 1 2 2 CYS C C 13 173.872 . . 1 . . . . 2 CYS CO . 7311 1 7 . 1 1 2 2 CYS CA C 13 55.65 0.045 . 1 . . . . 2 CYS CA . 7311 1 8 . 1 1 2 2 CYS CB C 13 41.438 0.01 . 1 . . . . 2 CYS CB . 7311 1 9 . 1 1 2 2 CYS N N 15 123.378 0.003 . 1 . . . . 2 CYS N . 7311 1 10 . 1 1 3 3 ASN H H 1 9.017 0.002 . 1 . . . . 3 ASN H . 7311 1 11 . 1 1 3 3 ASN HA H 1 4.945 . . 1 . . . . 3 ASN HA . 7311 1 12 . 1 1 3 3 ASN C C 13 174.705 . . 1 . . . . 3 ASN CO . 7311 1 13 . 1 1 3 3 ASN CA C 13 52.769 0.02 . 1 . . . . 3 ASN CA . 7311 1 14 . 1 1 3 3 ASN CB C 13 39.703 0.006 . 1 . . . . 3 ASN CB . 7311 1 15 . 1 1 3 3 ASN N N 15 125.646 0.013 . 1 . . . . 3 ASN N . 7311 1 16 . 1 1 4 4 THR H H 1 7.599 0.006 . 1 . . . . 4 THR H . 7311 1 17 . 1 1 4 4 THR HA H 1 4.446 . . 1 . . . . 4 THR HA . 7311 1 18 . 1 1 4 4 THR C C 13 174.542 . . 1 . . . . 4 THR CO . 7311 1 19 . 1 1 4 4 THR CA C 13 61.02 0.055 . 1 . . . . 4 THR CA . 7311 1 20 . 1 1 4 4 THR CB C 13 70.949 0.006 . 1 . . . . 4 THR CB . 7311 1 21 . 1 1 4 4 THR N N 15 111.988 0.016 . 1 . . . . 4 THR N . 7311 1 22 . 1 1 5 5 ALA H H 1 8.761 0.001 . 1 . . . . 5 ALA H . 7311 1 23 . 1 1 5 5 ALA HA H 1 4.138 . . 1 . . . . 5 ALA HA . 7311 1 24 . 1 1 5 5 ALA C C 13 179.382 . . 1 . . . . 5 ALA CO . 7311 1 25 . 1 1 5 5 ALA CA C 13 54.736 0.003 . 1 . . . . 5 ALA CA . 7311 1 26 . 1 1 5 5 ALA CB C 13 18.462 0.001 . 1 . . . . 5 ALA CB . 7311 1 27 . 1 1 5 5 ALA N N 15 124.092 0.003 . 1 . . . . 5 ALA N . 7311 1 28 . 1 1 6 6 THR H H 1 7.975 0.002 . 1 . . . . 6 THR H . 7311 1 29 . 1 1 6 6 THR HA H 1 4.165 . . 1 . . . . 6 THR HA . 7311 1 30 . 1 1 6 6 THR C C 13 175.058 . . 1 . . . . 6 THR CO . 7311 1 31 . 1 1 6 6 THR CA C 13 63.07 0.006 . 1 . . . . 6 THR CA . 7311 1 32 . 1 1 6 6 THR CB C 13 69.081 0.005 . 1 . . . . 6 THR CB . 7311 1 33 . 1 1 6 6 THR N N 15 111.007 0.027 . 1 . . . . 6 THR N . 7311 1 34 . 1 1 7 7 CYS H H 1 8.083 0.003 . 1 . . . . 7 CYS H . 7311 1 35 . 1 1 7 7 CYS HA H 1 4.414 . . 1 . . . . 7 CYS HA . 7311 1 36 . 1 1 7 7 CYS C C 13 174.983 . . 1 . . . . 7 CYS CO . 7311 1 37 . 1 1 7 7 CYS CA C 13 56.448 0.004 . 1 . . . . 7 CYS CA . 7311 1 38 . 1 1 7 7 CYS CB C 13 41.352 0.002 . 1 . . . . 7 CYS CB . 7311 1 39 . 1 1 7 7 CYS N N 15 121.664 0.037 . 1 . . . . 7 CYS N . 7311 1 40 . 1 1 8 8 ALA H H 1 8.217 0.003 . 1 . . . . 8 ALA H . 7311 1 41 . 1 1 8 8 ALA HA H 1 4.2 . . 1 . . . . 8 ALA HA . 7311 1 42 . 1 1 8 8 ALA C C 13 178.491 . . 1 . . . . 8 ALA CO . 7311 1 43 . 1 1 8 8 ALA CA C 13 53.928 0.091 . 1 . . . . 8 ALA CA . 7311 1 44 . 1 1 8 8 ALA CB C 13 18.809 0.117 . 1 . . . . 8 ALA CB . 7311 1 45 . 1 1 8 8 ALA N N 15 125.412 0.025 . 1 . . . . 8 ALA N . 7311 1 46 . 1 1 9 9 THR H H 1 8.155 0.004 . 1 . . . . 9 THR H . 7311 1 47 . 1 1 9 9 THR HA H 1 4.13 . . 1 . . . . 9 THR HA . 7311 1 48 . 1 1 9 9 THR C C 13 175.071 . . 1 . . . . 9 THR CO . 7311 1 49 . 1 1 9 9 THR CA C 13 63.293 0.1 . 1 . . . . 9 THR CA . 7311 1 50 . 1 1 9 9 THR CB C 13 69.162 0.014 . 1 . . . . 9 THR CB . 7311 1 51 . 1 1 9 9 THR N N 15 114.92 0.06 . 1 . . . . 9 THR N . 7311 1 52 . 1 1 10 10 GLN H H 1 8.201 0.006 . 1 . . . . 10 GLN H . 7311 1 53 . 1 1 10 10 GLN HA H 1 4.164 . . 1 . . . . 10 GLN HA . 7311 1 54 . 1 1 10 10 GLN C C 13 176.148 . . 1 . . . . 10 GLN CO . 7311 1 55 . 1 1 10 10 GLN CA C 13 56.576 0.19 . 1 . . . . 10 GLN CA . 7311 1 56 . 1 1 10 10 GLN CB C 13 28.996 0.126 . 1 . . . . 10 GLN CB . 7311 1 57 . 1 1 10 10 GLN N N 15 123.635 0.083 . 1 . . . . 10 GLN N . 7311 1 58 . 1 1 11 11 ARG H H 1 8.237 0.004 . 1 . . . . 11 ARG H . 7311 1 59 . 1 1 11 11 ARG HA H 1 4.188 . . 1 . . . . 11 ARG HA . 7311 1 60 . 1 1 11 11 ARG C C 13 176.721 . . 1 . . . . 11 ARG CO . 7311 1 61 . 1 1 11 11 ARG CA C 13 57.1 0.016 . 1 . . . . 11 ARG CA . 7311 1 62 . 1 1 11 11 ARG CB C 13 30.736 0.016 . 1 . . . . 11 ARG CB . 7311 1 63 . 1 1 11 11 ARG N N 15 122.584 0.02 . 1 . . . . 11 ARG N . 7311 1 64 . 1 1 12 12 LEU H H 1 8.109 0.011 . 1 . . . . 12 LEU H . 7311 1 65 . 1 1 12 12 LEU HA H 1 4.207 . . 1 . . . . 12 LEU HA . 7311 1 66 . 1 1 12 12 LEU C C 13 177.289 . . 1 . . . . 12 LEU CO . 7311 1 67 . 1 1 12 12 LEU CA C 13 55.584 0.001 . 1 . . . . 12 LEU CA . 7311 1 68 . 1 1 12 12 LEU CB C 13 42.174 0.005 . 1 . . . . 12 LEU CB . 7311 1 69 . 1 1 12 12 LEU N N 15 123.557 0.055 . 1 . . . . 12 LEU N . 7311 1 70 . 1 1 13 13 ALA H H 1 8.159 0.007 . 1 . . . . 13 ALA H . 7311 1 71 . 1 1 13 13 ALA HA H 1 4.132 . . 1 . . . . 13 ALA HA . 7311 1 72 . 1 1 13 13 ALA C C 13 177.652 . . 1 . . . . 13 ALA CO . 7311 1 73 . 1 1 13 13 ALA CA C 13 53.213 0.054 . 1 . . . . 13 ALA CA . 7311 1 74 . 1 1 13 13 ALA CB C 13 19.211 0.093 . 1 . . . . 13 ALA CB . 7311 1 75 . 1 1 13 13 ALA N N 15 124.59 0.023 . 1 . . . . 13 ALA N . 7311 1 76 . 1 1 14 14 ASN H H 1 8.222 0.004 . 1 . . . . 14 ASN H . 7311 1 77 . 1 1 14 14 ASN HA H 1 4.499 . . 1 . . . . 14 ASN HA . 7311 1 78 . 1 1 14 14 ASN C C 13 175.004 . . 1 . . . . 14 ASN CO . 7311 1 79 . 1 1 14 14 ASN CA C 13 53.565 0.096 . 1 . . . . 14 ASN CA . 7311 1 80 . 1 1 14 14 ASN CB C 13 38.632 0.036 . 1 . . . . 14 ASN CB . 7311 1 81 . 1 1 14 14 ASN N N 15 117.828 0.014 . 1 . . . . 14 ASN N . 7311 1 82 . 1 1 15 15 PHE H H 1 8.022 0.003 . 1 . . . . 15 PHE H . 7311 1 83 . 1 1 15 15 PHE HA H 1 4.444 . . 1 . . . . 15 PHE HA . 7311 1 84 . 1 1 15 15 PHE C C 13 175.5 . . 1 . . . . 15 PHE CO . 7311 1 85 . 1 1 15 15 PHE CA C 13 58.346 0.03 . 1 . . . . 15 PHE CA . 7311 1 86 . 1 1 15 15 PHE CB C 13 39.703 0.186 . 1 . . . . 15 PHE CB . 7311 1 87 . 1 1 15 15 PHE N N 15 121.257 0.012 . 1 . . . . 15 PHE N . 7311 1 88 . 1 1 16 16 LEU H H 1 8.064 0.004 . 1 . . . . 16 LEU H . 7311 1 89 . 1 1 16 16 LEU HA H 1 4.199 . . 1 . . . . 16 LEU HA . 7311 1 90 . 1 1 16 16 LEU C C 13 176.889 . . 1 . . . . 16 LEU CO . 7311 1 91 . 1 1 16 16 LEU CA C 13 55.472 0.064 . 1 . . . . 16 LEU CA . 7311 1 92 . 1 1 16 16 LEU CB C 13 42.27 0.002 . 1 . . . . 16 LEU CB . 7311 1 93 . 1 1 16 16 LEU N N 15 123.816 0.055 . 1 . . . . 16 LEU N . 7311 1 94 . 1 1 17 17 VAL H H 1 7.998 0.007 . 1 . . . . 17 VAL H . 7311 1 95 . 1 1 17 17 VAL HA H 1 3.955 . . 1 . . . . 17 VAL HA . 7311 1 96 . 1 1 17 17 VAL C C 13 176.01 . . 1 . . . . 17 VAL CO . 7311 1 97 . 1 1 17 17 VAL CA C 13 62.597 0.057 . 1 . . . . 17 VAL CA . 7311 1 98 . 1 1 17 17 VAL CB C 13 32.734 0.073 . 1 . . . . 17 VAL CB . 7311 1 99 . 1 1 17 17 VAL N N 15 122.491 0.009 . 1 . . . . 17 VAL N . 7311 1 100 . 1 1 18 18 ARG H H 1 8.387 0.004 . 1 . . . . 18 ARG H . 7311 1 101 . 1 1 18 18 ARG HA H 1 4.306 . . 1 . . . . 18 ARG HA . 7311 1 102 . 1 1 18 18 ARG C C 13 176.108 . . 1 . . . . 18 ARG CO . 7311 1 103 . 1 1 18 18 ARG CA C 13 56.18 0.041 . 1 . . . . 18 ARG CA . 7311 1 104 . 1 1 18 18 ARG CB C 13 30.809 0.025 . 1 . . . . 18 ARG CB . 7311 1 105 . 1 1 18 18 ARG N N 15 126.004 0.009 . 1 . . . . 18 ARG N . 7311 1 106 . 1 1 19 19 SER H H 1 8.417 0.009 . 1 . . . . 19 SER H . 7311 1 107 . 1 1 19 19 SER HA H 1 4.387 . . 1 . . . . 19 SER HA . 7311 1 108 . 1 1 19 19 SER C C 13 174.373 . . 1 . . . . 19 SER CO . 7311 1 109 . 1 1 19 19 SER CA C 13 58.469 0.081 . 1 . . . . 19 SER CA . 7311 1 110 . 1 1 19 19 SER CB C 13 63.942 0.006 . 1 . . . . 19 SER CB . 7311 1 111 . 1 1 19 19 SER N N 15 118.232 0.102 . 1 . . . . 19 SER N . 7311 1 112 . 1 1 20 20 SER H H 1 8.409 0.004 . 1 . . . . 20 SER H . 7311 1 113 . 1 1 20 20 SER HA H 1 4.378 . . 1 . . . . 20 SER HA . 7311 1 114 . 1 1 20 20 SER C C 13 173.936 . . 1 . . . . 20 SER CO . 7311 1 115 . 1 1 20 20 SER CA C 13 58.392 0.079 . 1 . . . . 20 SER CA . 7311 1 116 . 1 1 20 20 SER CB C 13 63.952 0.038 . 1 . . . . 20 SER CB . 7311 1 117 . 1 1 20 20 SER N N 15 118.557 0.065 . 1 . . . . 20 SER N . 7311 1 118 . 1 1 21 21 ASN H H 1 8.411 0.006 . 1 . . . . 21 ASN H . 7311 1 119 . 1 1 21 21 ASN HA H 1 4.632 . . 1 . . . . 21 ASN HA . 7311 1 120 . 1 1 21 21 ASN C C 13 174.444 . . 1 . . . . 21 ASN CO . 7311 1 121 . 1 1 21 21 ASN CA C 13 53.258 0.026 . 1 . . . . 21 ASN CA . 7311 1 122 . 1 1 21 21 ASN CB C 13 38.895 0.025 . 1 . . . . 21 ASN CB . 7311 1 123 . 1 1 21 21 ASN N N 15 121.094 0.03 . 1 . . . . 21 ASN N . 7311 1 124 . 1 1 22 22 ASN H H 1 8.365 0.005 . 1 . . . . 22 ASN H . 7311 1 125 . 1 1 22 22 ASN HA H 1 4.623 . . 1 . . . . 22 ASN HA . 7311 1 126 . 1 1 22 22 ASN C C 13 174.713 . . 1 . . . . 22 ASN CO . 7311 1 127 . 1 1 22 22 ASN CA C 13 53.36 0.015 . 1 . . . . 22 ASN CA . 7311 1 128 . 1 1 22 22 ASN CB C 13 38.846 0.008 . 1 . . . . 22 ASN CB . 7311 1 129 . 1 1 22 22 ASN N N 15 119.807 0.023 . 1 . . . . 22 ASN N . 7311 1 130 . 1 1 23 23 LEU H H 1 8.3 0.01 . 1 . . . . 23 LEU H . 7311 1 131 . 1 1 23 23 LEU HA H 1 4.316 . . 1 . . . . 23 LEU HA . 7311 1 132 . 1 1 23 23 LEU C C 13 177.249 0.031 . 1 . . . . 23 LEU CO . 7311 1 133 . 1 1 23 23 LEU CA C 13 54.996 0.004 . 1 . . . . 23 LEU CA . 7311 1 134 . 1 1 23 23 LEU CB C 13 42.152 0.115 . 1 . . . . 23 LEU CB . 7311 1 135 . 1 1 23 23 LEU N N 15 123.322 0.014 . 1 . . . . 23 LEU N . 7311 1 136 . 1 1 24 24 GLY H H 1 8.222 0.004 . 1 . . . . 24 GLY H . 7311 1 137 . 1 1 24 24 GLY CA C 13 44.444 . . 1 . . . . 24 GLY CA . 7311 1 138 . 1 1 24 24 GLY N N 15 110.493 0.012 . 1 . . . . 24 GLY N . 7311 1 139 . 1 1 25 25 PRO C C 13 176.458 . . 1 . . . . 25 PRO CO . 7311 1 140 . 1 1 25 25 PRO CA C 13 62.919 . . 1 . . . . 25 PRO CA . 7311 1 141 . 1 1 25 25 PRO CB C 13 32.156 . . 1 . . . . 25 PRO CB . 7311 1 142 . 1 1 26 26 VAL H H 1 8.357 0.004 . 1 . . . . 26 VAL H . 7311 1 143 . 1 1 26 26 VAL HA H 1 3.977 . . 1 . . . . 26 VAL HA . 7311 1 144 . 1 1 26 26 VAL C C 13 175.83 . . 1 . . . . 26 VAL CO . 7311 1 145 . 1 1 26 26 VAL CA C 13 62.296 0.042 . 1 . . . . 26 VAL CA . 7311 1 146 . 1 1 26 26 VAL CB C 13 32.816 0.001 . 1 . . . . 26 VAL CB . 7311 1 147 . 1 1 26 26 VAL N N 15 122.386 0.014 . 1 . . . . 26 VAL N . 7311 1 148 . 1 1 27 27 LEU H H 1 8.489 0.003 . 1 . . . . 27 LEU H . 7311 1 149 . 1 1 27 27 LEU HA H 1 4.579 . . 1 . . . . 27 LEU HA . 7311 1 150 . 1 1 27 27 LEU CA C 13 52.547 . . 1 . . . . 27 LEU CA . 7311 1 151 . 1 1 27 27 LEU CB C 13 41.581 . . 1 . . . . 27 LEU CB . 7311 1 152 . 1 1 27 27 LEU N N 15 129.906 0.02 . 1 . . . . 27 LEU N . 7311 1 153 . 1 1 29 29 PRO C C 13 176.742 . . 1 . . . . 29 PRO CO . 7311 1 154 . 1 1 29 29 PRO CA C 13 62.984 . . 1 . . . . 29 PRO CA . 7311 1 155 . 1 1 29 29 PRO CB C 13 32.213 . . 1 . . . . 29 PRO CB . 7311 1 156 . 1 1 30 30 THR H H 1 8.294 0.003 . 1 . . . . 30 THR H . 7311 1 157 . 1 1 30 30 THR HA H 1 4.242 . . 1 . . . . 30 THR HA . 7311 1 158 . 1 1 30 30 THR C C 13 173.902 . . 1 . . . . 30 THR CO . 7311 1 159 . 1 1 30 30 THR CA C 13 61.447 0.161 . 1 . . . . 30 THR CA . 7311 1 160 . 1 1 30 30 THR CB C 13 69.525 0.002 . 1 . . . . 30 THR CB . 7311 1 161 . 1 1 30 30 THR N N 15 115.199 0.042 . 1 . . . . 30 THR N . 7311 1 162 . 1 1 31 31 ASN H H 1 8.525 0.003 . 1 . . . . 31 ASN H . 7311 1 163 . 1 1 31 31 ASN HA H 1 4.677 . . 1 . . . . 31 ASN HA . 7311 1 164 . 1 1 31 31 ASN C C 13 174.856 . . 1 . . . . 31 ASN CO . 7311 1 165 . 1 1 31 31 ASN CA C 13 53.117 0.003 . 1 . . . . 31 ASN CA . 7311 1 166 . 1 1 31 31 ASN CB C 13 38.927 0.009 . 1 . . . . 31 ASN CB . 7311 1 167 . 1 1 31 31 ASN N N 15 122.164 0.035 . 1 . . . . 31 ASN N . 7311 1 168 . 1 1 32 32 VAL H H 1 8.207 0.002 . 1 . . . . 32 VAL H . 7311 1 169 . 1 1 32 32 VAL HA H 1 4.025 . . 1 . . . . 32 VAL HA . 7311 1 170 . 1 1 32 32 VAL C C 13 176.435 . . 1 . . . . 32 VAL CO . 7311 1 171 . 1 1 32 32 VAL CA C 13 62.433 0.006 . 1 . . . . 32 VAL CA . 7311 1 172 . 1 1 32 32 VAL CB C 13 32.714 0.01 . 1 . . . . 32 VAL CB . 7311 1 173 . 1 1 32 32 VAL N N 15 121.505 0.026 . 1 . . . . 32 VAL N . 7311 1 174 . 1 1 33 33 GLY H H 1 8.563 0.002 . 1 . . . . 33 GLY H . 7311 1 175 . 1 1 33 33 GLY HA2 H 1 3.924 . . 1 . . . . 33 GLY HA . 7311 1 176 . 1 1 33 33 GLY HA3 H 1 3.924 . . 1 . . . . 33 GLY HA . 7311 1 177 . 1 1 33 33 GLY C C 13 173.896 . . 1 . . . . 33 GLY CO . 7311 1 178 . 1 1 33 33 GLY CA C 13 45.219 0.004 . 1 . . . . 33 GLY CA . 7311 1 179 . 1 1 33 33 GLY N N 15 113.636 0.014 . 1 . . . . 33 GLY N . 7311 1 180 . 1 1 34 34 SER H H 1 8.252 0.005 . 1 . . . . 34 SER H . 7311 1 181 . 1 1 34 34 SER HA H 1 4.353 . . 1 . . . . 34 SER HA . 7311 1 182 . 1 1 34 34 SER C C 13 174.118 . . 1 . . . . 34 SER CO . 7311 1 183 . 1 1 34 34 SER CA C 13 58.303 0.005 . 1 . . . . 34 SER CA . 7311 1 184 . 1 1 34 34 SER CB C 13 63.951 . . 1 . . . . 34 SER CB . 7311 1 185 . 1 1 34 34 SER N N 15 116.674 0.022 . 1 . . . . 34 SER N . 7311 1 186 . 1 1 35 35 ASN H H 1 8.567 0.004 . 1 . . . . 35 ASN H . 7311 1 187 . 1 1 35 35 ASN HA H 1 4.697 . . 1 . . . . 35 ASN HA . 7311 1 188 . 1 1 35 35 ASN C C 13 175.024 . . 1 . . . . 35 ASN CO . 7311 1 189 . 1 1 35 35 ASN CA C 13 53.224 0.003 . 1 . . . . 35 ASN CA . 7311 1 190 . 1 1 35 35 ASN CB C 13 38.886 0.004 . 1 . . . . 35 ASN CB . 7311 1 191 . 1 1 35 35 ASN N N 15 121.784 0.022 . 1 . . . . 35 ASN N . 7311 1 192 . 1 1 36 36 THR H H 1 8.089 0.004 . 1 . . . . 36 THR H . 7311 1 193 . 1 1 36 36 THR HA H 1 4.141 . . 1 . . . . 36 THR HA . 7311 1 194 . 1 1 36 36 THR C C 13 173.833 0.009 . 1 . . . . 36 THR CO . 7311 1 195 . 1 1 36 36 THR CA C 13 62.203 0.093 . 1 . . . . 36 THR CA . 7311 1 196 . 1 1 36 36 THR CB C 13 69.686 0.141 . 1 . . . . 36 THR CB . 7311 1 197 . 1 1 36 36 THR N N 15 115.444 0.012 . 1 . . . . 36 THR N . 7311 1 198 . 1 1 37 37 TYR H H 1 8.172 0.004 . 1 . . . . 37 TYR H . 7311 1 199 . 1 1 37 37 TYR HA H 1 4.459 . . 1 . . . . 37 TYR HA . 7311 1 200 . 1 1 37 37 TYR CA C 13 57.742 . . 1 . . . . 37 TYR CA . 7311 1 201 . 1 1 37 37 TYR CB C 13 38.871 . . 1 . . . . 37 TYR CB . 7311 1 202 . 1 1 37 37 TYR N N 15 123.724 0.047 . 1 . . . . 37 TYR N . 7311 1 stop_ save_ save_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 7311 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 'Multiple assignments for Gly24, Val26 and Leu27 are observed due to isomerizations of adjacent prolines.' _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 $sample_1 isotropic 7311 2 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 24 24 GLY CA C 13 44.345 . . 1 . . . . 24 GLY CA . 7311 2 2 . 1 1 24 24 GLY H H 1 8.227 0.008 . 1 . . . . 24 GLY H . 7311 2 3 . 1 1 24 24 GLY N N 15 109.809 0.04 . 1 . . . . 24 GLY N . 7311 2 4 . 1 1 26 26 VAL CA C 13 62.417 0.059 . 1 . . . . 26 VAL CA . 7311 2 5 . 1 1 26 26 VAL CB C 13 32.36 0.015 . 1 . . . . 26 VAL CB . 7311 2 6 . 1 1 26 26 VAL C C 13 175.022 0.57 . 1 . . . . 26 VAL CO . 7311 2 7 . 1 1 26 26 VAL H H 1 8.578 0.004 . 1 . . . . 26 VAL H . 7311 2 8 . 1 1 26 26 VAL HA H 1 4.009 . . 1 . . . . 26 VAL HA . 7311 2 9 . 1 1 26 26 VAL N N 15 122.919 0.037 . 1 . . . . 26 VAL N . 7311 2 10 . 1 1 27 27 LEU CA C 13 52.571 . . 1 . . . . 27 LEU CA . 7311 2 11 . 1 1 27 27 LEU CB C 13 41.542 . . 1 . . . . 27 LEU CB . 7311 2 12 . 1 1 27 27 LEU H H 1 8.555 0.016 . 1 . . . . 27 LEU H . 7311 2 13 . 1 1 27 27 LEU HA H 1 4.572 . . 1 . . . . 27 LEU HA . 7311 2 14 . 1 1 27 27 LEU N N 15 130.181 0.019 . 1 . . . . 27 LEU N . 7311 2 stop_ save_ save_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 7311 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 'Multiple assignments for Gly24, Val26 and Leu27 are observed due to isomerizations of adjacent prolines.' _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 $sample_1 isotropic 7311 3 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 27 27 LEU CA C 13 51.767 . . 1 . . . . 27 LEU CA . 7311 3 2 . 1 1 27 27 LEU CB C 13 43.674 . . 1 . . . . 27 LEU CB . 7311 3 3 . 1 1 27 27 LEU H H 1 8.088 0.002 . 1 . . . . 27 LEU H . 7311 3 4 . 1 1 27 27 LEU HA H 1 4.393 . . 1 . . . . 27 LEU HA . 7311 3 5 . 1 1 27 27 LEU N N 15 126.906 0.049 . 1 . . . . 27 LEU N . 7311 3 stop_ save_