data_10001 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 10001 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 ; Signal assignments and chemical-shift structural analysis of uniformly 13C, 15N-labeled peptide, mastoparan-X, by multidimensional solid-state NMR under magic-angle spinning ; 'Structure analysis' . 10001 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID 1 6214 'Glycinated Mastoparan-X in the other condition' ; NMR spectra were obtained from Glycinated Mastoparan-X after the evaporation of methanol that contained it. ; 10001 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 10001 _Entry.Title ; A high resolution structure of mastoparan-X strongly bound to lipid-bilayer membrane determined by solid-state NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-07-31 _Entry.Accession_date 2005-08-01 _Entry.Last_release_date 2015-09-03 _Entry.Original_release_date 2015-09-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 'production 3.0.2.8' _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.ORCID _Entry_author.Entry_ID 1 Hideo Akutsu . . . . 10001 2 Toshimichi Fujiwara . . . . 10001 3 Yasuto Todokoro . . . . 10001 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 10001 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 73 10001 '15N chemical shifts' 20 10001 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 3 . . 2009-07-15 2005-07-31 update BMRB 'C-terminal a.a. is LEUCINE AMIDE' 10001 2 . . 2007-11-14 2005-07-31 update BMRB 'complete entry citation' 10001 1 . . 2006-06-28 2005-07-31 original author 'original release' 10001 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6214 'Mastopran X in the other condition' 10001 PDB 2CZP 'BMRB Entry Tracking System' 10001 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 10001 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16714348 _Citation.Full_citation . _Citation.Title ; Structure of Tightly Membrane-Bound Mastoparan-X, a G-protein-Activating Peptide, Determined by Solid-State NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophys. Journal' _Citation.Journal_volume 91 _Citation.Journal_issue 4 _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 1368 _Citation.Page_last 1379 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yasuto Todokoro . . . . 10001 1 2 Ikuko Yumen . . . . 10001 1 3 Kei Fukushima . . . . 10001 1 4 S.-W. Kang . . . . 10001 1 5 J.-S. Park . . . . 10001 1 6 Toshiyuki Kohno . . . . 10001 1 7 Kaori Wakamatsu . . . . 10001 1 8 Hideo Akutsu . . . . 10001 1 9 Toshimichi Fujiwara . . . . 10001 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 3D-structure 10001 1 Amidation 10001 1 'MASTOPARAN X' 10001 1 MP-X 10001 1 'Mast cell degranulation' 10001 1 Venom 10001 1 'membrane bound' 10001 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 10001 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12810033 _Citation.Full_citation . _Citation.Title ; Chemical shift referencing in MAS solid state NMR. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Magn. Reson.' _Citation.Journal_name_full 'Journal of Magnetic Resonance' _Citation.Journal_volume 162 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 479 _Citation.Page_last 486 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Morcombe Corey . R. . . 10001 2 2 Zilm Kurt . W. . . 10001 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 10001 _Assembly.ID 1 _Assembly.Name mastoparan-X _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 MP-X 1 $MP-X . . no native no no . . . 10001 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2CZP . . 'Minimized Average Structure from solid state NMR' . 'Structure from this entry' . 10001 1 stop_ loop_ _Assembly_systematic_name.Name _Assembly_systematic_name.Naming_system _Assembly_systematic_name.Entry_ID _Assembly_systematic_name.Assembly_ID mastoparan-X na 10001 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MP-X _Entity.Sf_category entity _Entity.Sf_framecode MP-X _Entity.Entry_ID 10001 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MP-X _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 ; INWKGIAAMAKKLX ; _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 14 _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 1556 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ILE . 10001 1 2 . ASN . 10001 1 3 . TRP . 10001 1 4 . LYS . 10001 1 5 . GLY . 10001 1 6 . ILE . 10001 1 7 . ALA . 10001 1 8 . ALA . 10001 1 9 . MET . 10001 1 10 . ALA . 10001 1 11 . LYS . 10001 1 12 . LYS . 10001 1 13 . LEU . 10001 1 14 . NLW . 10001 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 . ILE 1 1 10001 1 . ASN 2 2 10001 1 . TRP 3 3 10001 1 . LYS 4 4 10001 1 . GLY 5 5 10001 1 . ILE 6 6 10001 1 . ALA 7 7 10001 1 . ALA 8 8 10001 1 . MET 9 9 10001 1 . ALA 10 10 10001 1 . LYS 11 11 10001 1 . LYS 12 12 10001 1 . LEU 13 13 10001 1 . NLW 14 14 10001 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 10001 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MP-X . 7448 organism . 'Vespa simillima xanthoptera' wasps . . Eukaryota Metazoa Vespa simillima . . . . . . . . . . . . . 10001 1 stop_ loop_ _Natural_source_db.Entity_natural_src_ID _Natural_source_db.Entity_ID _Natural_source_db.Entity_label _Natural_source_db.Entity_chimera_segment_ID _Natural_source_db.Database_code _Natural_source_db.Database_type _Natural_source_db.Entry_code _Natural_source_db.Entry_type _Natural_source_db.ORF_code _Natural_source_db.Gene_locus_code _Natural_source_db.Gene_cDNA_code _Natural_source_db.Entry_ID _Natural_source_db.Entity_natural_src_list_ID 1 1 $MP-X . SWISS-PROT . P01515 . . . . 10001 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 10001 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MP-X . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli 'BL21 Star (DE3)' PLASMID . . . . pUBK19 . . ; MP-X was overexpressed as a recombinant fusion protein with Saccharomyces cerevisiae ubiquitin. ; 10001 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLW _Chem_comp.Entry_ID 10001 _Chem_comp.ID NLW _Chem_comp.Provenance PDB _Chem_comp.Name L-leucinamide _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLW _Chem_comp.PDB_code NLW _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2016-07-29 _Chem_comp.Modified_date 2016-07-29 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code NLW _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID Leu _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 'C6 H14 N2 O' _Chem_comp.Formula_weight 130.188 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5EXC _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)CC(C(=O)N)N SMILES 'OpenEye OEToolkits' 2.0.4 10001 NLW CC(C)C[C@@H](C(=O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.4 10001 NLW CC(C)C[C@H](N)C(N)=O SMILES_CANONICAL CACTVS 3.385 10001 NLW CC(C)C[CH](N)C(N)=O SMILES CACTVS 3.385 10001 NLW CC(CC(C(N)=O)N)C SMILES ACDLabs 12.01 10001 NLW FORGMRSGVSYZQR-YFKPBYRVSA-N InChIKey InChI 1.03 10001 NLW InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1 InChI InChI 1.03 10001 NLW stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2~{S})-2-azanyl-4-methyl-pentanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.4 10001 NLW L-leucinamide 'SYSTEMATIC NAME' ACDLabs 12.01 10001 NLW 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 CD2 CD2 CD2 C1 . C . . N 0 . . . 1 no no . . . . 2.067 . -6.769 . -4.970 . 3.027 -0.064 1.098 1 . 10001 NLW CG CG CG C2 . C . . N 0 . . . 1 no no . . . . 2.744 . -5.409 . -4.992 . 1.965 0.197 0.028 2 . 10001 NLW CD1 CD1 CD1 C3 . C . . N 0 . . . 1 no no . . . . 4.083 . -5.512 . -5.704 . 2.266 -0.653 -1.208 3 . 10001 NLW CB CB CB C4 . C . . N 0 . . . 1 no no . . . . 2.935 . -4.920 . -3.570 . 0.586 -0.173 0.578 4 . 10001 NLW CA CA CA C5 . C . . S 0 . . . 1 no no . . . . 1.637 . -4.897 . -2.746 . -0.490 0.217 -0.438 5 . 10001 NLW N N N N1 . N . . N 0 . . . 1 no no . . . . 0.886 . -3.695 . -3.108 . -0.493 1.675 -0.613 6 . 10001 NLW C C C C6 . C . . N 0 . . . 1 no no . . . . 2.003 . -4.922 . -1.271 . -1.839 -0.232 0.061 7 . 10001 NLW O O O O1 . O . . N 0 . . . 1 no no . . . . 1.882 . -5.984 . -0.618 . -2.584 0.563 0.592 8 . 10001 NLW NH2 NH2 NH2 N2 . N . . N 0 . . . 1 no no . . . . 2.882 . -4.019 . -0.864 . -2.217 -1.518 -0.083 9 . 10001 NLW H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 1.099 . -6.689 . -4.454 . 2.863 0.605 1.943 10 . 10001 NLW H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 1.905 . -7.114 . -6.002 . 2.958 -1.098 1.434 11 . 10001 NLW H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 2.707 . -7.489 . -4.439 . 4.017 0.117 0.679 12 . 10001 NLW H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 2.103 . -4.698 . -5.534 . 1.976 1.252 -0.245 13 . 10001 NLW H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 4.569 . -4.525 . -5.717 . 2.255 -1.708 -0.934 14 . 10001 NLW H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 4.726 . -6.230 . -5.174 . 1.510 -0.467 -1.970 15 . 10001 NLW H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 3.924 . -5.856 . -6.737 . 3.249 -0.389 -1.599 16 . 10001 NLW H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 3.654 . -5.584 . -3.068 . 0.543 -1.247 0.758 17 . 10001 NLW H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 3.342 . -3.899 . -3.605 . 0.412 0.360 1.513 18 . 10001 NLW H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 1.047 . -5.794 . -2.986 . -0.278 -0.263 -1.394 19 . 10001 NLW H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 0.036 . -3.661 . -2.582 . -1.150 1.953 -1.327 20 . 10001 NLW H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 1.436 . -2.885 . -2.905 . -0.687 2.144 0.259 21 . 10001 NLW H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 3.435 . -4.191 . -0.049 . -1.620 -2.154 -0.507 22 . 10001 NLW H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 2.993 . -3.165 . -1.372 . -3.085 -1.807 0.239 23 . 10001 NLW 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 CD1 CG no N 1 . 10001 NLW 2 . SING CG CD2 no N 2 . 10001 NLW 3 . SING CG CB no N 3 . 10001 NLW 4 . SING CB CA no N 4 . 10001 NLW 5 . SING N CA no N 5 . 10001 NLW 6 . SING CA C no N 6 . 10001 NLW 7 . SING C NH2 no N 7 . 10001 NLW 8 . DOUB C O no N 8 . 10001 NLW 9 . SING CD2 H1 no N 9 . 10001 NLW 10 . SING CD2 H2 no N 10 . 10001 NLW 11 . SING CD2 H3 no N 11 . 10001 NLW 12 . SING CG H4 no N 12 . 10001 NLW 13 . SING CD1 H5 no N 13 . 10001 NLW 14 . SING CD1 H6 no N 14 . 10001 NLW 15 . SING CD1 H7 no N 15 . 10001 NLW 16 . SING CB H8 no N 16 . 10001 NLW 17 . SING CB H9 no N 17 . 10001 NLW 18 . SING CA H10 no N 18 . 10001 NLW 19 . SING N H11 no N 19 . 10001 NLW 20 . SING N H12 no N 20 . 10001 NLW 21 . SING NH2 H14 no N 21 . 10001 NLW 22 . SING NH2 H15 no N 22 . 10001 NLW stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 10001 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'Mastoparan-X was bound with liposome (DPPC:DPPG=4:1).' _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 mastoparan-X '[U-95% 13C; U-95% 15N]' 1 $assembly 1 $MP-X . . 5 . . mg . . . . 10001 1 2 liposome . . . . . . . 50 . . mg . . . . 10001 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 10001 _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 7.4 0.1 pH 10001 1 temperature 253 0.1 K 10001 1 stop_ save_ save_condition_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_2 _Sample_condition_list.Entry_ID 10001 _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 pH 7.4 0.1 pH 10001 2 temperature 283 0.1 K 10001 2 stop_ save_ ############################ # Computer software used # ############################ save_Felix2000 _Software.Sf_category software _Software.Sf_framecode Felix2000 _Software.Entry_ID 10001 _Software.ID 1 _Software.Name Felix2000 _Software.Version 2000 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Inc.' . . 10001 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 10001 1 stop_ save_ save_spinsight _Software.Sf_category software _Software.Sf_framecode spinsight _Software.Entry_ID 10001 _Software.ID 2 _Software.Name spinsight _Software.Version 4.3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID VARIAN . . 10001 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 10001 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_CMX600infinity _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode CMX600infinity _NMR_spectrometer.Entry_ID 10001 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model CMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_CMX500infinity _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode CMX500infinity _NMR_spectrometer.Entry_ID 10001 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model CMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 10001 _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 CMX600infinity Varian CMX . 600 . . . 10001 1 2 CMX500infinity Varian CMX . 500 . . . 10001 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 10001 _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 '3D N-CA-CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 2 $CMX500infinity . . . . . . . . . . . . . . . . 10001 1 2 '3D Ni-COi+1-CAi+1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 2 $CMX500infinity . . . . . . . . . . . . . . . . 10001 1 3 '2D RFDR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $CMX600infinity . . . . . . . . . . . . . . . . 10001 1 4 '2D SPCz5' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $CMX600infinity . . . . . . . . . . . . . . . . 10001 1 5 '2D (CACB)i+1-(COCA)i' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $condition_2 . . . 2 $CMX500infinity . . . . . . . . . . . . . . . . 10001 1 6 '2D Ni-(COCA)i+1' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $condition_2 . . . 2 $CMX500infinity . . . . . . . . . . . . . . . . 10001 1 7 '2D N-CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $condition_2 . . . 2 $CMX500infinity . . . . . . . . . . . . . . . . 10001 1 8 '2D Ni-(COCACB)i+1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 2 $CMX500infinity . . . . . . . . . . . . . . . . 10001 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode ref_1 _Chem_shift_reference.Entry_ID 10001 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; The 13C chemical shift was referenced to the methyl signal of hexamethyl benzene resonating at 19.2 ppm which gives chemical shift relative to DSS (2, 2- dimethylsilapentane-5-sulfonic acid) (Morcombe and Zilm, 2003). The 15N chemical shift reference was computed from the ratios of resonance frequencies in the IUPAC recommendations. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 10001 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 10001 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_mpx_assign _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode mpx_assign _Assigned_chem_shift_list.Entry_ID 10001 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $ref_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 '3D N-CA-CO' 1 $sample_1 isotropic 10001 1 2 '3D Ni-COi+1-CAi+1' 1 $sample_1 isotropic 10001 1 3 '2D RFDR' 1 $sample_1 isotropic 10001 1 4 '2D SPCz5' 1 $sample_1 isotropic 10001 1 5 '2D (CACB)i+1-(COCA)i' 1 $sample_1 isotropic 10001 1 6 '2D Ni-(COCA)i+1' 1 $sample_1 isotropic 10001 1 7 '2D N-CA' 1 $sample_1 isotropic 10001 1 8 '2D Ni-(COCACB)i+1' 1 $sample_1 isotropic 10001 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $spinsight . . 10001 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 ILE C C 13 172.8 0.5 . 1 . . . . 1 ILE C . 10001 1 2 . 1 1 1 1 ILE CA C 13 59.2 0.6 . 1 . . . . 1 ILE CA . 10001 1 3 . 1 1 1 1 ILE CB C 13 37.5 0.6 . 1 . . . . 1 ILE CB . 10001 1 4 . 1 1 1 1 ILE CD1 C 13 12.9 0.4 . 5 . . . . 1 ILE CD1 . 10001 1 5 . 1 1 1 1 ILE CG1 C 13 27.5 0.5 . 1 . . . . 1 ILE CG1 . 10001 1 6 . 1 1 1 1 ILE CG2 C 13 15.7 0.4 . 1 . . . . 1 ILE CG2 . 10001 1 7 . 1 1 1 1 ILE N N 15 36.9 0.5 . 1 . . . . 1 ILE N . 10001 1 8 . 1 1 2 2 ASN C C 13 175.1 0.4 . 1 . . . . 2 ASN C . 10001 1 9 . 1 1 2 2 ASN CA C 13 50.6 0.4 . 1 . . . . 2 ASN CA . 10001 1 10 . 1 1 2 2 ASN CB C 13 37.1 0.5 . 1 . . . . 2 ASN CB . 10001 1 11 . 1 1 2 2 ASN CG C 13 178.5 0.5 . 1 . . . . 2 ASN CG . 10001 1 12 . 1 1 2 2 ASN N N 15 126.5 0.9 . 1 . . . . 2 ASN N . 10001 1 13 . 1 1 2 2 ASN ND2 N 15 111.6 2.0 . 1 . . . . 2 ASN ND2 . 10001 1 14 . 1 1 3 3 TRP C C 13 178.1 0.5 . 1 . . . . 3 TRP C . 10001 1 15 . 1 1 3 3 TRP CA C 13 59.5 0.6 . 1 . . . . 3 TRP CA . 10001 1 16 . 1 1 3 3 TRP CB C 13 31.9 0.6 . 1 . . . . 3 TRP CB . 10001 1 17 . 1 1 3 3 TRP CD1 C 13 128.2 0.7 . 1 . . . . 3 TRP CD1 . 10001 1 18 . 1 1 3 3 TRP CD2 C 13 128.8 0.6 . 1 . . . . 3 TRP CD2 . 10001 1 19 . 1 1 3 3 TRP CE2 C 13 140.2 0.4 . 1 . . . . 3 TRP CE2 . 10001 1 20 . 1 1 3 3 TRP CE3 C 13 120.2 0.9 . 1 . . . . 3 TRP CE3 . 10001 1 21 . 1 1 3 3 TRP CG C 13 109.4 0.6 . 1 . . . . 3 TRP CG . 10001 1 22 . 1 1 3 3 TRP CH2 C 13 123.4 0.6 . 1 . . . . 3 TRP CH2 . 10001 1 23 . 1 1 3 3 TRP CZ2 C 13 114.1 0.6 . 1 . . . . 3 TRP CZ2 . 10001 1 24 . 1 1 3 3 TRP CZ3 C 13 120.9 0.7 . 1 . . . . 3 TRP CZ3 . 10001 1 25 . 1 1 3 3 TRP N N 15 125.6 0.7 . 1 . . . . 3 TRP N . 10001 1 26 . 1 1 3 3 TRP NE1 N 15 131.9 0.8 . 1 . . . . 3 TRP NE1 . 10001 1 27 . 1 1 4 4 LYS C C 13 178.9 0.5 . 1 . . . . 4 LYS C . 10001 1 28 . 1 1 4 4 LYS CA C 13 59.9 0.6 . 1 . . . . 4 LYS CA . 10001 1 29 . 1 1 4 4 LYS CB C 13 32.4 0.6 . 1 . . . . 4 LYS CB . 10001 1 30 . 1 1 4 4 LYS CD C 13 30.4 1.2 . 1 . . . . 4 LYS CD . 10001 1 31 . 1 1 4 4 LYS CE C 13 41.8 0.5 . 5 . . . . 4 LYS CE . 10001 1 32 . 1 1 4 4 LYS CG C 13 27.5 0.4 . 1 . . . . 4 LYS CG . 10001 1 33 . 1 1 4 4 LYS N N 15 116.7 0.8 . 1 . . . . 4 LYS N . 10001 1 34 . 1 1 4 4 LYS NZ N 15 31.7 0.8 . 5 . . . . 4 LYS NZ . 10001 1 35 . 1 1 5 5 GLY C C 13 174.9 0.4 . 1 . . . . 5 GLY C . 10001 1 36 . 1 1 5 5 GLY CA C 13 47.2 0.4 . 1 . . . . 5 GLY CA . 10001 1 37 . 1 1 5 5 GLY N N 15 107.2 0.9 . 1 . . . . 5 GLY N . 10001 1 38 . 1 1 6 6 ILE C C 13 178.7 0.3 . 1 . . . . 6 ILE C . 10001 1 39 . 1 1 6 6 ILE CA C 13 65.5 0.4 . 1 . . . . 6 ILE CA . 10001 1 40 . 1 1 6 6 ILE CB C 13 37.2 0.4 . 1 . . . . 6 ILE CB . 10001 1 41 . 1 1 6 6 ILE CD1 C 13 12.9 0.4 . 5 . . . . 6 ILE CD1 . 10001 1 42 . 1 1 6 6 ILE CG1 C 13 27.2 0.5 . 1 . . . . 6 ILE CG1 . 10001 1 43 . 1 1 6 6 ILE CG2 C 13 17.9 0.3 . 1 . . . . 6 ILE CG2 . 10001 1 44 . 1 1 6 6 ILE N N 15 122.1 0.6 . 1 . . . . 6 ILE N . 10001 1 45 . 1 1 7 7 ALA C C 13 178.1 0.6 . 1 . . . . 7 ALA C . 10001 1 46 . 1 1 7 7 ALA CA C 13 54.9 0.7 . 1 . . . . 7 ALA CA . 10001 1 47 . 1 1 7 7 ALA CB C 13 18.1 0.6 . 1 . . . . 7 ALA CB . 10001 1 48 . 1 1 7 7 ALA N N 15 122.1 0.8 . 1 . . . . 7 ALA N . 10001 1 49 . 1 1 8 8 ALA C C 13 180.2 0.5 . 1 . . . . 8 ALA C . 10001 1 50 . 1 1 8 8 ALA CA C 13 54.7 0.6 . 1 . . . . 8 ALA CA . 10001 1 51 . 1 1 8 8 ALA CB C 13 17.9 0.7 . 1 . . . . 8 ALA CB . 10001 1 52 . 1 1 8 8 ALA N N 15 121.0 0.6 . 1 . . . . 8 ALA N . 10001 1 53 . 1 1 9 9 MET C C 13 177.4 0.5 . 1 . . . . 9 MET C . 10001 1 54 . 1 1 9 9 MET CA C 13 59.4 0.7 . 1 . . . . 9 MET CA . 10001 1 55 . 1 1 9 9 MET CB C 13 33.5 0.6 . 1 . . . . 9 MET CB . 10001 1 56 . 1 1 9 9 MET CE C 13 15.8 0.4 . 9 . . . . 9 MET CE . 10001 1 57 . 1 1 9 9 MET CG C 13 35.3 0.7 . 1 . . . . 9 MET CG . 10001 1 58 . 1 1 9 9 MET N N 15 118.1 0.7 . 1 . . . . 9 MET N . 10001 1 59 . 1 1 10 10 ALA C C 13 179.1 0.4 . 1 . . . . 10 ALA C . 10001 1 60 . 1 1 10 10 ALA CA C 13 55.1 0.5 . 1 . . . . 10 ALA CA . 10001 1 61 . 1 1 10 10 ALA CB C 13 18.0 0.5 . 1 . . . . 10 ALA CB . 10001 1 62 . 1 1 10 10 ALA N N 15 121.2 0.6 . 1 . . . . 10 ALA N . 10001 1 63 . 1 1 11 11 LYS C C 13 178.1 0.5 . 1 . . . . 11 LYS C . 10001 1 64 . 1 1 11 11 LYS CA C 13 59.6 0.6 . 1 . . . . 11 LYS CA . 10001 1 65 . 1 1 11 11 LYS CB C 13 31.6 0.5 . 1 . . . . 11 LYS CB . 10001 1 66 . 1 1 11 11 LYS CD C 13 30.4 1.2 . 1 . . . . 11 LYS CD . 10001 1 67 . 1 1 11 11 LYS CE C 13 41.8 0.5 . 5 . . . . 11 LYS CE . 10001 1 68 . 1 1 11 11 LYS CG C 13 27.0 0.4 . 1 . . . . 11 LYS CG . 10001 1 69 . 1 1 11 11 LYS N N 15 117.4 0.6 . 1 . . . . 11 LYS N . 10001 1 70 . 1 1 11 11 LYS NZ N 15 31.7 0.8 . 5 . . . . 11 LYS NZ . 10001 1 71 . 1 1 12 12 LYS C C 13 176.9 0.4 . 1 . . . . 12 LYS C . 10001 1 72 . 1 1 12 12 LYS CA C 13 56.9 0.7 . 1 . . . . 12 LYS CA . 10001 1 73 . 1 1 12 12 LYS CB C 13 31.7 0.4 . 1 . . . . 12 LYS CB . 10001 1 74 . 1 1 12 12 LYS CD C 13 30.4 1.2 . 1 . . . . 12 LYS CD . 10001 1 75 . 1 1 12 12 LYS CE C 13 41.8 0.5 . 5 . . . . 12 LYS CE . 10001 1 76 . 1 1 12 12 LYS CG C 13 27.0 0.4 . 1 . . . . 12 LYS CG . 10001 1 77 . 1 1 12 12 LYS N N 15 117.8 0.8 . 1 . . . . 12 LYS N . 10001 1 78 . 1 1 12 12 LYS NZ N 15 31.7 0.8 . 5 . . . . 12 LYS NZ . 10001 1 79 . 1 1 13 13 LEU C C 13 176.2 0.6 . 1 . . . . 13 LEU C . 10001 1 80 . 1 1 13 13 LEU CA C 13 56.8 0.6 . 1 . . . . 13 LEU CA . 10001 1 81 . 1 1 13 13 LEU CB C 13 43.6 0.5 . 1 . . . . 13 LEU CB . 10001 1 82 . 1 1 13 13 LEU CD1 C 13 24.3 0.7 . 5 . . . . 13 LEU CD1 . 10001 1 83 . 1 1 13 13 LEU CD2 C 13 23.3 0.7 . 5 . . . . 13 LEU CD2 . 10001 1 84 . 1 1 13 13 LEU CG C 13 27.5 0.5 . 1 . . . . 13 LEU CG . 10001 1 85 . 1 1 13 13 LEU N N 15 116.1 0.8 . 1 . . . . 13 LEU N . 10001 1 86 . 1 1 14 14 NLW C C 13 182.4 0.5 . 1 . . . . 14 LEU C . 10001 1 87 . 1 1 14 14 NLW CA C 13 55.9 0.6 . 1 . . . . 14 LEU CA . 10001 1 88 . 1 1 14 14 NLW CB C 13 44.5 0.5 . 1 . . . . 14 LEU CB . 10001 1 89 . 1 1 14 14 NLW CD1 C 13 24.3 0.7 . 5 . . . . 14 LEU CD1 . 10001 1 90 . 1 1 14 14 NLW CD2 C 13 23.3 0.7 . 5 . . . . 14 LEU CD2 . 10001 1 91 . 1 1 14 14 NLW CG C 13 27.1 0.5 . 1 . . . . 14 LEU CG . 10001 1 92 . 1 1 14 14 NLW N N 15 115.0 1.0 . 1 . . . . 14 LEU N . 10001 1 93 . 1 1 14 14 NLW N2 N 15 106.0 1.0 . 1 . . . . 14 LEU NH2 . 10001 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 4 10001 1 1 41 10001 1 2 31 10001 1 2 67 10001 1 2 75 10001 1 3 34 10001 1 3 70 10001 1 3 78 10001 1 4 82 10001 1 4 89 10001 1 5 83 10001 1 5 90 10001 1 stop_ save_