data_11059 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11059 _Entry.Title ; Chemical shift assignment of PACAP27 bound to phospholipid membranes by magic angle spinning solid-state NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-11-25 _Entry.Accession_date 2008-11-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.120 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _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 Nobuyasu Komi . . . 11059 2 Kayo Okawa . . . 11059 3 Yukihiro Tateishi . . . 11059 4 Masahiro Shirakawa . . . 11059 5 Toshimichi Fujiwara . . . 11059 6 Hideo Akutsu . . . 11059 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute for Protein Research, Osaka University' . 11059 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11059 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 131 11059 '15N chemical shifts' 21 11059 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 2 . . 2013-09-12 2008-11-25 update BMRB 'update residue sequence: split 27 LEU_NH2' 11059 1 . . 2009-03-18 2008-11-25 original author 'original release' 11059 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11058 'Chemical shift data for PACAP21 which is PACAP27's C-terminal truncated form bound to membranes' 11059 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11059 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17996724 _Citation.Full_citation . _Citation.Title ; Structural analysis of pituitary adenylate cyclase-activating polypeptides bound to phospholipid membranes by magic angle spinning solid-state NMR. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et Biophysica Acta' _Citation.Journal_volume 1768 _Citation.Journal_issue 12 _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 3001 _Citation.Page_last 3011 _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 Nobuyasu Komi . . . 11059 1 2 Kayo Okawa . . . 11059 1 3 Yukihiro Tateishi . . . 11059 1 4 Masahiro Shirakawa . . . 11059 1 5 Toshimichi Fujiwara . . . 11059 1 6 Hideo Akutsu . . . 11059 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Extended conformation' 11059 1 Isotope-labeling 11059 1 'Membrane-bound peptide' 11059 1 'NMR signal assignment' 11059 1 PACAP27 11059 1 'Pituitary hormone' 11059 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11059 _Assembly.ID 1 _Assembly.Name 'pituitary adenylate cyclase-activating polypeptide (PACAP)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PACAP27 1 $PACAP27 A . yes native no no . . . 11059 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PACAP27 _Entity.Sf_category entity _Entity.Sf_framecode PACAP27 _Entity.Entry_ID 11059 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PACAP27 _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 ; HSDGIFTDSYSRYRKQMAVK KYLAAVLX ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3146.4 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11058 . PACAP21 . . . . . 71.43 21 100.00 100.00 1.51e-04 . . . . 11059 1 2 no PDB 1GEA . "Receptor-Bound Conformation Of Pacap21" . . . . . 71.43 21 100.00 100.00 1.51e-04 . . . . 11059 1 3 no PDB 2D2P . "The Solution Structure Of Micelle-Bound Peptide" . . . . . 96.43 39 100.00 100.00 2.30e-09 . . . . 11059 1 4 no PDB 2JOD . "Pac1-Rshort N-Terminal Ec Domain Pacap(6-38) Complex" . . . . . 78.57 33 100.00 100.00 5.03e-05 . . . . 11059 1 5 no DBJ BAA28355 . "PACAP ligand precursor [Mus musculus]" . . . . . 96.43 175 100.00 100.00 8.74e-09 . . . . 11059 1 6 no DBJ BAC21153 . "pituitary adenylate cyclase activating polypeptide, partial [Trachurus japonicus]" . . . . . 96.43 38 100.00 100.00 2.58e-09 . . . . 11059 1 7 no DBJ BAC21154 . "pituitary adenylate cyclase activating polypeptide [Acipenser schrenckii]" . . . . . 96.43 38 100.00 100.00 2.49e-09 . . . . 11059 1 8 no DBJ BAC21155 . "pituitary adenylate cyclase activating polypeptide [Dugesia japonica]" . . . . . 96.43 38 100.00 100.00 2.93e-09 . . . . 11059 1 9 no DBJ BAC21156 . "pituitary adenylate cyclase activating polypeptide, partial [Hydra vulgaris]" . . . . . 96.43 38 100.00 100.00 2.93e-09 . . . . 11059 1 10 no EMBL CAA42962 . "PACAP precursor [Homo sapiens]" . . . . . 96.43 176 100.00 100.00 4.49e-09 . . . . 11059 1 11 no EMBL CAA51705 . "unnamed protein product [Oncorhynchus nerka]" . . . . . 96.43 173 100.00 100.00 9.39e-09 . . . . 11059 1 12 no EMBL CAA55684 . "pituitary adenylate cyclase activating polypeptide [Clarias macrocephalus]" . . . . . 96.43 195 100.00 100.00 6.29e-09 . . . . 11059 1 13 no EMBL CAA56564 . "pituitary adenylate cyclase activating polypeptide [Rattus rattus]" . . . . . 96.43 175 100.00 100.00 9.18e-09 . . . . 11059 1 14 no EMBL CAG10213 . "unnamed protein product, partial [Tetraodon nigroviridis]" . . . . . 96.43 173 100.00 100.00 9.96e-09 . . . . 11059 1 15 no GB AAA31575 . "pituitary adenylate cyclase activating polypeptide precursor [Ovis sp.]" . . . . . 96.43 176 100.00 100.00 7.13e-09 . . . . 11059 1 16 no GB AAA41791 . "pituitary adenylate cyclase activating polypeptide precursor protein [Rattus norvegicus]" . . . . . 96.43 175 100.00 100.00 8.83e-09 . . . . 11059 1 17 no GB AAB20402 . "pituitary adenylate cyclase-activating polypeptide, PACAP [Rana ridibunda=frogs, Peptide, 38 aa]" . . . . . 96.43 38 100.00 100.00 2.37e-09 . . . . 11059 1 18 no GB AAB21469 . "pituitary adenylate cyclase activating polypeptide [Ovis aries]" . . . . . 96.43 176 100.00 100.00 7.13e-09 . . . . 11059 1 19 no GB AAB21470 . "pituitary adenylate cyclase activating polypeptide [Homo sapiens]" . . . . . 96.43 176 100.00 100.00 4.49e-09 . . . . 11059 1 20 no PRF 2107317A . "PACAP/somatoliberin-like peptide" . . . . . 96.43 195 100.00 100.00 6.29e-09 . . . . 11059 1 21 no REF NP_001001544 . "pituitary adenylate cyclase-activating polypeptide precursor [Sus scrofa]" . . . . . 96.43 176 100.00 100.00 8.52e-09 . . . . 11059 1 22 no REF NP_001009776 . "pituitary adenylate cyclase-activating polypeptide precursor [Ovis aries]" . . . . . 96.43 176 100.00 100.00 7.13e-09 . . . . 11059 1 23 no REF NP_001040020 . "pituitary adenylate cyclase-activating polypeptide precursor [Bos taurus]" . . . . . 96.43 176 100.00 100.00 8.11e-09 . . . . 11059 1 24 no REF NP_001081947 . "adenylate cyclase activating polypeptide 1 (pituitary) precursor [Xenopus laevis]" . . . . . 96.43 171 100.00 100.00 8.79e-09 . . . . 11059 1 25 no REF NP_001093203 . "pituitary adenylate cyclase-activating polypeptide preproprotein [Homo sapiens]" . . . . . 96.43 176 100.00 100.00 4.90e-09 . . . . 11059 1 26 no SP O70176 . "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" . . . . . 96.43 175 100.00 100.00 8.74e-09 . . . . 11059 1 27 no SP P0DJ95 . "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" . . . . . 96.43 56 100.00 100.00 3.37e-09 . . . . 11059 1 28 no SP P13589 . "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" . . . . . 96.43 175 100.00 100.00 8.83e-09 . . . . 11059 1 29 no SP P16613 . "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" . . . . . 96.43 176 100.00 100.00 7.13e-09 . . . . 11059 1 30 no SP P18509 . "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" . . . . . 96.43 176 100.00 100.00 4.90e-09 . . . . 11059 1 31 no TPG DAA15829 . "TPA: pituitary adenylate cyclase-activating polypeptide [Bos taurus]" . . . . . 96.43 176 100.00 100.00 8.11e-09 . . . . 11059 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 . HIS . 11059 1 2 . SER . 11059 1 3 . ASP . 11059 1 4 . GLY . 11059 1 5 . ILE . 11059 1 6 . PHE . 11059 1 7 . THR . 11059 1 8 . ASP . 11059 1 9 . SER . 11059 1 10 . TYR . 11059 1 11 . SER . 11059 1 12 . ARG . 11059 1 13 . TYR . 11059 1 14 . ARG . 11059 1 15 . LYS . 11059 1 16 . GLN . 11059 1 17 . MET . 11059 1 18 . ALA . 11059 1 19 . VAL . 11059 1 20 . LYS . 11059 1 21 . LYS . 11059 1 22 . TYR . 11059 1 23 . LEU . 11059 1 24 . ALA . 11059 1 25 . ALA . 11059 1 26 . VAL . 11059 1 27 . LEU . 11059 1 28 . NH2 . 11059 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 . HIS 1 1 11059 1 . SER 2 2 11059 1 . ASP 3 3 11059 1 . GLY 4 4 11059 1 . ILE 5 5 11059 1 . PHE 6 6 11059 1 . THR 7 7 11059 1 . ASP 8 8 11059 1 . SER 9 9 11059 1 . TYR 10 10 11059 1 . SER 11 11 11059 1 . ARG 12 12 11059 1 . TYR 13 13 11059 1 . ARG 14 14 11059 1 . LYS 15 15 11059 1 . GLN 16 16 11059 1 . MET 17 17 11059 1 . ALA 18 18 11059 1 . VAL 19 19 11059 1 . LYS 20 20 11059 1 . LYS 21 21 11059 1 . TYR 22 22 11059 1 . LEU 23 23 11059 1 . ALA 24 24 11059 1 . ALA 25 25 11059 1 . VAL 26 26 11059 1 . LEU 27 27 11059 1 . NH2 28 28 11059 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 11059 _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 $PACAP27 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 11059 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 11059 _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 $PACAP27 . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET21b . . . . . . 11059 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 11059 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 '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 11059 NH2 N SMILES ACDLabs 10.04 11059 NH2 [NH2] SMILES CACTVS 3.341 11059 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 11059 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 11059 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11059 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 11059 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 11059 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11059 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 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 11059 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 11059 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 11059 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 . 11059 NH2 2 . SING N HN2 no N 2 . 11059 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11059 _Sample.ID 1 _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; PACAP27 binded to DMPC bilayers that were used as membranes. The liposome with peptide was once dried and then hydorolyzed under 32% relative humidity. ; _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 PACAP27 '[U-13C; U-15N]' . . 1 $PACAP27 . . 4 . . mg . . . . 11059 1 2 DMPC '[U-98% 2H]' . . . . . . 25.4 . . uM . . . . 11059 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_233K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_233K _Sample_condition_list.Entry_ID 11059 _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 pressure 1 . atm 11059 1 temperature 233 . K 11059 1 stop_ save_ save_sample_conditions_273K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_273K _Sample_condition_list.Entry_ID 11059 _Sample_condition_list.ID 2 _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 pressure 1 . atm 11059 2 temperature 273 . K 11059 2 stop_ save_ save_sample_conditions_213K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_213K _Sample_condition_list.Entry_ID 11059 _Sample_condition_list.ID 3 _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 pressure 1 . atm 11059 3 temperature 213 . K 11059 3 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 11059 _Software.ID 1 _Software.Name FELIX _Software.Version 2002 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 11059 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11059 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 11059 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details ; Static magnetic field was 11.74 T. Broadband double and triple resonance MAS probes for the sample rotors with 3.2 and 4 mm diameters were used. ; _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Infinity-plus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11059 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details ; Static magnetic field was 14.09 T. Broadband double and triple resonance MAS probes for the sample rotors with 3.2 and 4 mm diameters were used. ; _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Infinity-plus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 11059 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details ; Static magnetic field was 16.44 T. Broadband double and triple resonance MAS probes for the sample rotors with 3.2 and 4 mm diameters were used. ; _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Infinity-plus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11059 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian Infinity-plus . 500 . . . 11059 1 2 spectrometer_2 Varian Infinity-plus . 600 . . . 11059 1 3 spectrometer_3 Varian Infinity-plus . 700 . . . 11059 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 11059 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 13C-13C DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_233K 16000 54.7 . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 11059 1 2 '2D 13C-13C RFDR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_233K 13500 54.7 . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 11059 1 3 '2D 13C-13C SPC-5' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_273K 16000 54.7 . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 11059 1 4 '2D 15N-13C' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_273K 12500 54.7 . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11059 1 5 '2D 15N-13C RFDR' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_273K 12500 54.7 . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11059 1 6 '2D CA-CA DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_213K 12500 54.7 . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11059 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11059 _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 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 11059 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 11059 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11059 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_273K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 13C-13C DARR' 1 $sample_1 isotropic 11059 1 2 '2D 13C-13C RFDR' 1 $sample_1 isotropic 11059 1 3 '2D 13C-13C SPC-5' 1 $sample_1 isotropic 11059 1 4 '2D 15N-13C' 1 $sample_1 isotropic 11059 1 5 '2D 15N-13C RFDR' 1 $sample_1 isotropic 11059 1 6 '2D CA-CA DARR' 1 $sample_1 isotropic 11059 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 HIS C C 13 174 2 . 1 . . . . 1 HIS C . 11059 1 2 . 1 1 1 1 HIS CA C 13 55.6 1.5 . 1 . . . . 1 HIS CA . 11059 1 3 . 1 1 1 1 HIS CB C 13 30 1 . 1 . . . . 1 HIS CB . 11059 1 4 . 1 1 1 1 HIS CG C 13 130 1 . 1 . . . . 1 HIS CG . 11059 1 5 . 1 1 1 1 HIS N N 15 38 1 . 1 . . . . 1 HIS N . 11059 1 6 . 1 1 2 2 SER C C 13 173 1.5 . 5 . . . . 2 SER C . 11059 1 7 . 1 1 2 2 SER CA C 13 56 1.5 . 5 . . . . 2 SER CA . 11059 1 8 . 1 1 2 2 SER CB C 13 66 2 . 5 . . . . 2 SER CB . 11059 1 9 . 1 1 3 3 ASP C C 13 174 2 . 1 . . . . 3 ASP C . 11059 1 10 . 1 1 3 3 ASP CA C 13 53 1.5 . 1 . . . . 3 ASP CA . 11059 1 11 . 1 1 3 3 ASP CB C 13 46 2 . 1 . . . . 3 ASP CB . 11059 1 12 . 1 1 3 3 ASP CG C 13 178 2 . 5 . . . . 3 ASP CG . 11059 1 13 . 1 1 3 3 ASP N N 15 122 1 . 1 . . . . 3 ASP N . 11059 1 14 . 1 1 4 4 GLY C C 13 171 1 . 1 . . . . 4 GLY C . 11059 1 15 . 1 1 4 4 GLY CA C 13 46 1.5 . 1 . . . . 4 GLY CA . 11059 1 16 . 1 1 4 4 GLY N N 15 105 1 . 1 . . . . 4 GLY N . 11059 1 17 . 1 1 5 5 ILE C C 13 175 1.7 . 1 . . . . 5 ILE C . 11059 1 18 . 1 1 5 5 ILE CA C 13 59.5 1 . 1 . . . . 5 ILE CA . 11059 1 19 . 1 1 5 5 ILE CB C 13 42 2 . 1 . . . . 5 ILE CB . 11059 1 20 . 1 1 5 5 ILE CD1 C 13 15 1 . 1 . . . . 5 ILE CD1 . 11059 1 21 . 1 1 5 5 ILE CG1 C 13 28 1 . 1 . . . . 5 ILE CG1 . 11059 1 22 . 1 1 5 5 ILE CG2 C 13 18 1 . 1 . . . . 5 ILE CG2 . 11059 1 23 . 1 1 5 5 ILE N N 15 124 2 . 1 . . . . 5 ILE N . 11059 1 24 . 1 1 6 6 PHE C C 13 174 2 . 1 . . . . 6 PHE C . 11059 1 25 . 1 1 6 6 PHE CA C 13 56 2.5 . 1 . . . . 6 PHE CA . 11059 1 26 . 1 1 6 6 PHE CB C 13 43 1.5 . 1 . . . . 6 PHE CB . 11059 1 27 . 1 1 6 6 PHE CD1 C 13 132 2 . 3 . . . . 6 PHE CD1 . 11059 1 28 . 1 1 6 6 PHE CD2 C 13 132 2 . 3 . . . . 6 PHE CD2 . 11059 1 29 . 1 1 6 6 PHE CG C 13 133 1 . 1 . . . . 6 PHE CG . 11059 1 30 . 1 1 6 6 PHE CZ C 13 130 1 . 1 . . . . 6 PHE CZ . 11059 1 31 . 1 1 7 7 THR C C 13 170 1 . 1 . . . . 7 THR C . 11059 1 32 . 1 1 7 7 THR CA C 13 59.5 1 . 1 . . . . 7 THR CA . 11059 1 33 . 1 1 7 7 THR CB C 13 72 1 . 1 . . . . 7 THR CB . 11059 1 34 . 1 1 7 7 THR CG2 C 13 19.5 1 . 1 . . . . 7 THR CG2 . 11059 1 35 . 1 1 7 7 THR N N 15 112 1 . 1 . . . . 7 THR N . 11059 1 36 . 1 1 8 8 ASP C C 13 174 2 . 1 . . . . 8 ASP C . 11059 1 37 . 1 1 8 8 ASP CA C 13 53 1.5 . 1 . . . . 8 ASP CA . 11059 1 38 . 1 1 8 8 ASP CB C 13 16 2 . 1 . . . . 8 ASP CB . 11059 1 39 . 1 1 8 8 ASP CG C 13 178 1 . 5 . . . . 8 ASP CG . 11059 1 40 . 1 1 9 9 SER C C 13 173 1.5 . 5 . . . . 9 SER C . 11059 1 41 . 1 1 9 9 SER CA C 13 56 1.5 . 5 . . . . 9 SER CA . 11059 1 42 . 1 1 9 9 SER CB C 13 66 2 . 5 . . . . 9 SER CB . 11059 1 43 . 1 1 10 10 TYR C C 13 174 2 . 1 . . . . 10 TYR C . 11059 1 44 . 1 1 10 10 TYR CA C 13 56 1.5 . 5 . . . . 10 TYR CA . 11059 1 45 . 1 1 10 10 TYR CB C 13 43 2 . 5 . . . . 10 TYR CB . 11059 1 46 . 1 1 10 10 TYR CD1 C 13 132 2 . 3 . . . . 10 TYR CD1 . 11059 1 47 . 1 1 10 10 TYR CD2 C 13 132 2 . 3 . . . . 10 TYR CD2 . 11059 1 48 . 1 1 10 10 TYR CE1 C 13 117 2 . 5 . . . . 10 TYR CE1 . 11059 1 49 . 1 1 10 10 TYR CE2 C 13 117 2 . 5 . . . . 10 TYR CE2 . 11059 1 50 . 1 1 10 10 TYR CG C 13 129 2 . 5 . . . . 10 TYR CG . 11059 1 51 . 1 1 10 10 TYR CZ C 13 158 2 . 5 . . . . 10 TYR CZ . 11059 1 52 . 1 1 10 10 TYR N N 15 122 2 . 1 . . . . 10 TYR N . 11059 1 53 . 1 1 11 11 SER C C 13 173 1.5 . 5 . . . . 11 SER C . 11059 1 54 . 1 1 11 11 SER CA C 13 56 1.5 . 5 . . . . 11 SER CA . 11059 1 55 . 1 1 11 11 SER CB C 13 66 2 . 5 . . . . 11 SER CB . 11059 1 56 . 1 1 12 12 ARG C C 13 174 2 . 1 . . . . 12 ARG C . 11059 1 57 . 1 1 12 12 ARG CA C 13 55 1.5 . 1 . . . . 12 ARG CA . 11059 1 58 . 1 1 12 12 ARG CB C 13 34 2 . 5 . . . . 12 ARG CB . 11059 1 59 . 1 1 12 12 ARG CD C 13 43.5 2 . 5 . . . . 12 ARG CD . 11059 1 60 . 1 1 12 12 ARG CG C 13 29.5 2 . 5 . . . . 12 ARG CG . 11059 1 61 . 1 1 12 12 ARG CZ C 13 160 2 . 5 . . . . 12 ARG CZ . 11059 1 62 . 1 1 12 12 ARG N N 15 122 2 . 1 . . . . 12 ARG N . 11059 1 63 . 1 1 12 12 ARG NE N 15 85 2 . 5 . . . . 12 ARG NE . 11059 1 64 . 1 1 13 13 TYR C C 13 174 2 . 1 . . . . 13 TYR C . 11059 1 65 . 1 1 13 13 TYR CA C 13 53 1.5 . 1 . . . . 13 TYR CA . 11059 1 66 . 1 1 13 13 TYR CB C 13 41 1.5 . 1 . . . . 13 TYR CB . 11059 1 67 . 1 1 13 13 TYR CD1 C 13 132 2 . 3 . . . . 13 TYR CD1 . 11059 1 68 . 1 1 13 13 TYR CD2 C 13 132 2 . 3 . . . . 13 TYR CD2 . 11059 1 69 . 1 1 13 13 TYR CE1 C 13 117 2 . 5 . . . . 13 TYR CE1 . 11059 1 70 . 1 1 13 13 TYR CE2 C 13 117 2 . 5 . . . . 13 TYR CE2 . 11059 1 71 . 1 1 13 13 TYR CG C 13 129 2 . 5 . . . . 13 TYR CG . 11059 1 72 . 1 1 13 13 TYR CZ C 13 158 2 . 5 . . . . 13 TYR CZ . 11059 1 73 . 1 1 14 14 ARG C C 13 174 2 . 1 . . . . 14 ARG C . 11059 1 74 . 1 1 14 14 ARG CA C 13 55 1.5 . 1 . . . . 14 ARG CA . 11059 1 75 . 1 1 14 14 ARG CB C 13 34 2 . 5 . . . . 14 ARG CB . 11059 1 76 . 1 1 14 14 ARG CD C 13 43.5 2 . 5 . . . . 14 ARG CD . 11059 1 77 . 1 1 14 14 ARG CG C 13 29.5 2 . 5 . . . . 14 ARG CG . 11059 1 78 . 1 1 14 14 ARG CZ C 13 160 2 . 5 . . . . 14 ARG CZ . 11059 1 79 . 1 1 14 14 ARG NE N 15 85 2 . 5 . . . . 14 ARG NE . 11059 1 80 . 1 1 15 15 LYS C C 13 174 2 . 1 . . . . 15 LYS C . 11059 1 81 . 1 1 15 15 LYS CA C 13 55 1.5 . 1 . . . . 15 LYS CA . 11059 1 82 . 1 1 15 15 LYS CB C 13 36 2 . 5 . . . . 15 LYS CB . 11059 1 83 . 1 1 15 15 LYS CD C 13 30 2 . 5 . . . . 15 LYS CD . 11059 1 84 . 1 1 15 15 LYS CE C 13 42 2 . 5 . . . . 15 LYS CE . 11059 1 85 . 1 1 15 15 LYS CG C 13 27 2 . 5 . . . . 15 LYS CG . 11059 1 86 . 1 1 15 15 LYS NZ N 15 32 2 . 5 . . . . 15 LYS NZ . 11059 1 87 . 1 1 16 16 GLN C C 13 174 2 . 1 . . . . 16 GLN C . 11059 1 88 . 1 1 16 16 GLN CA C 13 55 1.3 . 1 . . . . 16 GLN CA . 11059 1 89 . 1 1 16 16 GLN CB C 13 29 2 . 1 . . . . 16 GLN CB . 11059 1 90 . 1 1 16 16 GLN CD C 13 179 1 . 1 . . . . 16 GLN CD . 11059 1 91 . 1 1 16 16 GLN CG C 13 35 1 . 1 . . . . 16 GLN CG . 11059 1 92 . 1 1 17 17 MET C C 13 174 2 . 1 . . . . 17 MET C . 11059 1 93 . 1 1 17 17 MET CA C 13 54 1.5 . 1 . . . . 17 MET CA . 11059 1 94 . 1 1 18 18 ALA C C 13 175.6 1 . 5 . . . . 18 ALA C . 11059 1 95 . 1 1 18 18 ALA CA C 13 51 1.5 . 1 . . . . 18 ALA CA . 11059 1 96 . 1 1 18 18 ALA CB C 13 24 1.5 . 5 . . . . 18 ALA CB . 11059 1 97 . 1 1 18 18 ALA N N 15 122 1 . 1 . . . . 18 ALA N . 11059 1 98 . 1 1 19 19 VAL C C 13 175 1.7 . 1 . . . . 19 VAL C . 11059 1 99 . 1 1 19 19 VAL CA C 13 59.5 1 . 1 . . . . 19 VAL CA . 11059 1 100 . 1 1 19 19 VAL CB C 13 35 1.5 . 5 . . . . 19 VAL CB . 11059 1 101 . 1 1 19 19 VAL CG1 C 13 21 1 . 2 . . . . 19 VAL CG1 . 11059 1 102 . 1 1 19 19 VAL CG2 C 13 21 1 . 2 . . . . 19 VAL CG2 . 11059 1 103 . 1 1 19 19 VAL N N 15 120 2 . 1 . . . . 19 VAL N . 11059 1 104 . 1 1 20 20 LYS C C 13 174 2 . 1 . . . . 20 LYS C . 11059 1 105 . 1 1 20 20 LYS CA C 13 54.5 2 . 1 . . . . 20 LYS CA . 11059 1 106 . 1 1 20 20 LYS CB C 13 37 1 . 1 . . . . 20 LYS CB . 11059 1 107 . 1 1 20 20 LYS CD C 13 30 2 . 5 . . . . 20 LYS CD . 11059 1 108 . 1 1 20 20 LYS CE C 13 42 2 . 5 . . . . 20 LYS CE . 11059 1 109 . 1 1 20 20 LYS CG C 13 27 2 . 5 . . . . 20 LYS CG . 11059 1 110 . 1 1 20 20 LYS N N 15 125 2 . 1 . . . . 20 LYS N . 11059 1 111 . 1 1 20 20 LYS NZ N 15 32 2 . 5 . . . . 20 LYS NZ . 11059 1 112 . 1 1 21 21 LYS C C 13 174 2 . 1 . . . . 21 LYS C . 11059 1 113 . 1 1 21 21 LYS CA C 13 55 2 . 1 . . . . 21 LYS CA . 11059 1 114 . 1 1 21 21 LYS CB C 13 36 2 . 5 . . . . 21 LYS CB . 11059 1 115 . 1 1 21 21 LYS CD C 13 30 2 . 5 . . . . 21 LYS CD . 11059 1 116 . 1 1 21 21 LYS CE C 13 42 2 . 5 . . . . 21 LYS CE . 11059 1 117 . 1 1 21 21 LYS CG C 13 27 2 . 5 . . . . 21 LYS CG . 11059 1 118 . 1 1 21 21 LYS N N 15 125 2 . 1 . . . . 21 LYS N . 11059 1 119 . 1 1 21 21 LYS NZ N 15 32 2 . 5 . . . . 21 LYS NZ . 11059 1 120 . 1 1 22 22 TYR C C 13 174 2 . 1 . . . . 22 TYR C . 11059 1 121 . 1 1 22 22 TYR CA C 13 56 1.5 . 5 . . . . 22 TYR CA . 11059 1 122 . 1 1 22 22 TYR CB C 13 43 2 . 5 . . . . 22 TYR CB . 11059 1 123 . 1 1 22 22 TYR CD1 C 13 132 2 . 3 . . . . 22 TYR CD1 . 11059 1 124 . 1 1 22 22 TYR CD2 C 13 132 2 . 3 . . . . 22 TYR CD2 . 11059 1 125 . 1 1 22 22 TYR CE1 C 13 117 2 . 5 . . . . 22 TYR CE1 . 11059 1 126 . 1 1 22 22 TYR CE2 C 13 117 2 . 5 . . . . 22 TYR CE2 . 11059 1 127 . 1 1 22 22 TYR CG C 13 129 2 . 5 . . . . 22 TYR CG . 11059 1 128 . 1 1 22 22 TYR CZ C 13 158 2 . 5 . . . . 22 TYR CZ . 11059 1 129 . 1 1 23 23 LEU C C 13 174 2 . 1 . . . . 23 LEU C . 11059 1 130 . 1 1 23 23 LEU CA C 13 53 2 . 1 . . . . 23 LEU CA . 11059 1 131 . 1 1 23 23 LEU CB C 13 46 2 . 1 . . . . 23 LEU CB . 11059 1 132 . 1 1 23 23 LEU CG C 13 28 1 . 1 . . . . 23 LEU CG . 11059 1 133 . 1 1 24 24 ALA C C 13 175.6 1 . 5 . . . . 24 ALA C . 11059 1 134 . 1 1 24 24 ALA CA C 13 51 1.5 . 1 . . . . 24 ALA CA . 11059 1 135 . 1 1 24 24 ALA CB C 13 23 1.5 . 1 . . . . 24 ALA CB . 11059 1 136 . 1 1 24 24 ALA N N 15 122 1 . 1 . . . . 24 ALA N . 11059 1 137 . 1 1 25 25 ALA C C 13 175.6 1 . 5 . . . . 25 ALA C . 11059 1 138 . 1 1 25 25 ALA CA C 13 50 1.5 . 1 . . . . 25 ALA CA . 11059 1 139 . 1 1 25 25 ALA CB C 13 24 1.5 . 5 . . . . 25 ALA CB . 11059 1 140 . 1 1 25 25 ALA N N 15 125 1 . 1 . . . . 25 ALA N . 11059 1 141 . 1 1 26 26 VAL C C 13 175 1.7 . 1 . . . . 26 VAL C . 11059 1 142 . 1 1 26 26 VAL CA C 13 60 1 . 1 . . . . 26 VAL CA . 11059 1 143 . 1 1 26 26 VAL CB C 13 35 1.5 . 5 . . . . 26 VAL CB . 11059 1 144 . 1 1 26 26 VAL CG1 C 13 21 1 . 2 . . . . 26 VAL CG1 . 11059 1 145 . 1 1 26 26 VAL CG2 C 13 21 1 . 2 . . . . 26 VAL CG2 . 11059 1 146 . 1 1 26 26 VAL N N 15 120 2 . 1 . . . . 26 VAL N . 11059 1 147 . 1 1 27 27 LEU C C 13 181 2 . 1 . . . . 27 LEU C . 11059 1 148 . 1 1 27 27 LEU CA C 13 55 2 . 1 . . . . 27 LEU CA . 11059 1 149 . 1 1 27 27 LEU CB C 13 41 1.5 . 1 . . . . 27 LEU CB . 11059 1 150 . 1 1 27 27 LEU CG C 13 28 1 . 1 . . . . 27 LEU CG . 11059 1 151 . 1 1 27 27 LEU N N 15 125 2 . 1 . . . . 27 LEU N . 11059 1 152 . 1 1 28 28 NH2 N N 15 107 1 . 1 . . . . 27 LEU NH2 . 11059 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 6 11059 1 1 40 11059 1 1 53 11059 1 2 7 11059 1 2 41 11059 1 2 54 11059 1 3 8 11059 1 3 42 11059 1 3 55 11059 1 4 12 11059 1 4 39 11059 1 5 44 11059 1 5 121 11059 1 6 45 11059 1 6 122 11059 1 7 50 11059 1 7 71 11059 1 7 127 11059 1 8 48 11059 1 8 49 11059 1 8 69 11059 1 8 70 11059 1 8 125 11059 1 8 126 11059 1 9 51 11059 1 9 72 11059 1 9 128 11059 1 10 58 11059 1 10 75 11059 1 11 60 11059 1 11 77 11059 1 12 59 11059 1 12 76 11059 1 13 61 11059 1 13 78 11059 1 14 63 11059 1 14 79 11059 1 15 82 11059 1 15 114 11059 1 16 85 11059 1 16 109 11059 1 16 117 11059 1 17 83 11059 1 17 107 11059 1 17 115 11059 1 18 84 11059 1 18 108 11059 1 18 116 11059 1 19 86 11059 1 19 111 11059 1 19 119 11059 1 20 94 11059 1 20 133 11059 1 20 137 11059 1 21 96 11059 1 21 139 11059 1 22 100 11059 1 22 143 11059 1 stop_ save_