data_5922 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5922 _Entry.Title ; Solution Structure of the HERG K+ channel S5-P extracellular linker ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-08-27 _Entry.Accession_date 2003-08-28 _Entry.Last_release_date . _Entry.Original_release_date . _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 A. Torres . M. . 5922 2 P. Bansal . S. . 5922 3 M. Sunde . . . 5922 4 C. Clarke . E. . 5922 5 J. Bursill . A. . 5922 6 D. Smith . J. . 5922 7 A. Bauskin . . . 5922 8 S. Breit . N. . 5922 9 T. Campbell . J. . 5922 10 P. Alewood . . . 5922 11 P. Kuchel . W. . 5922 12 J. Vandenberg . I. . 5922 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5922 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 250 5922 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 4 . . 2008-08-11 2003-08-27 update BMRB 'Updating non-standard residue' 5922 3 . . 2008-07-11 2003-08-27 update BMRB 'Updating non-standard residue' 5922 2 . . 2008-03-24 . update BMRB . 5922 1 . . 2003-12-19 2003-08-27 original author . 5922 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5922 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12902341 _Citation.Full_citation . _Citation.Title ; Structure of the HERG K+ channel S5P extracellular linker: Role of an amphipathic alpha-helix in c-type inactivation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 278 _Citation.Journal_issue 43 _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 42136 _Citation.Page_last 42148 _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.Entry_ID _Citation_author.Citation_ID 1 A. Torres . M. . 5922 1 2 P. Bansal . S. . 5922 1 3 M. Sunde . . . 5922 1 4 C. Clarke . E. . 5922 1 5 J. Bursill . A. . 5922 1 6 D. Smith . J. . 5922 1 7 A. Bauskin . . . 5922 1 8 S. Breit . N. . 5922 1 9 T. Campbell . J. . 5922 1 10 P. Alewood . F. . 5922 1 11 P. Kuchel . W. . 5922 1 12 J. Vandenberg . I. . 5922 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'two helices' 5922 1 'amphiphatic helix' 5922 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_HERG_S5-P _Assembly.Sf_category assembly _Assembly.Sf_framecode system_HERG_S5-P _Assembly.Entry_ID 5922 _Assembly.ID 1 _Assembly.Name 'Potassium voltage-gated channel subfamily H member 2' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5922 1 stop_ 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 'Potassium voltage-gated channel subfamily H member 2' 1 $HERG_S5-P . . . native . . . . . 5922 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 . PDB 1UJL . . . . . 'Met-5 and Met-10 replaced by Norleucines.' 5922 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Potassium voltage-gated channel subfamily H member 2' system 5922 1 'HERG S5-P' abbreviation 5922 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ion-channel 5922 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HERG_S5-P _Entity.Sf_category entity _Entity.Sf_framecode HERG_S5-P _Entity.Entry_ID 5922 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HERG S5-P linker' _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 ; AIGNXEQPHXDSRIGWLHNL GDQIGKPYNSSGLGGPSIKD KY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2005-12-09 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HERG S5-P linker' common 5922 1 'HERG S5-P' abbreviation 5922 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 . ALA . 5922 1 2 . ILE . 5922 1 3 . GLY . 5922 1 4 . ASN . 5922 1 5 . NLE . 5922 1 6 . GLU . 5922 1 7 . GLN . 5922 1 8 . PRO . 5922 1 9 . HIS . 5922 1 10 . NLE . 5922 1 11 . ASP . 5922 1 12 . SER . 5922 1 13 . ARG . 5922 1 14 . ILE . 5922 1 15 . GLY . 5922 1 16 . TRP . 5922 1 17 . LEU . 5922 1 18 . HIS . 5922 1 19 . ASN . 5922 1 20 . LEU . 5922 1 21 . GLY . 5922 1 22 . ASP . 5922 1 23 . GLN . 5922 1 24 . ILE . 5922 1 25 . GLY . 5922 1 26 . LYS . 5922 1 27 . PRO . 5922 1 28 . TYR . 5922 1 29 . ASN . 5922 1 30 . SER . 5922 1 31 . SER . 5922 1 32 . GLY . 5922 1 33 . LEU . 5922 1 34 . GLY . 5922 1 35 . GLY . 5922 1 36 . PRO . 5922 1 37 . SER . 5922 1 38 . ILE . 5922 1 39 . LYS . 5922 1 40 . ASP . 5922 1 41 . LYS . 5922 1 42 . TYR . 5922 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 . ALA 1 1 5922 1 . ILE 2 2 5922 1 . GLY 3 3 5922 1 . ASN 4 4 5922 1 . NLE 5 5 5922 1 . GLU 6 6 5922 1 . GLN 7 7 5922 1 . PRO 8 8 5922 1 . HIS 9 9 5922 1 . NLE 10 10 5922 1 . ASP 11 11 5922 1 . SER 12 12 5922 1 . ARG 13 13 5922 1 . ILE 14 14 5922 1 . GLY 15 15 5922 1 . TRP 16 16 5922 1 . LEU 17 17 5922 1 . HIS 18 18 5922 1 . ASN 19 19 5922 1 . LEU 20 20 5922 1 . GLY 21 21 5922 1 . ASP 22 22 5922 1 . GLN 23 23 5922 1 . ILE 24 24 5922 1 . GLY 25 25 5922 1 . LYS 26 26 5922 1 . PRO 27 27 5922 1 . TYR 28 28 5922 1 . ASN 29 29 5922 1 . SER 30 30 5922 1 . SER 31 31 5922 1 . GLY 32 32 5922 1 . LEU 33 33 5922 1 . GLY 34 34 5922 1 . GLY 35 35 5922 1 . PRO 36 36 5922 1 . SER 37 37 5922 1 . ILE 38 38 5922 1 . LYS 39 39 5922 1 . ASP 40 40 5922 1 . LYS 41 41 5922 1 . TYR 42 42 5922 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 5922 _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 $HERG_S5-P . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5922 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 5922 _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 $HERG_S5-P . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Met-5 and Met-10 replaced by norleucines' . . 5922 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 5922 _Chem_comp.ID NLE _Chem_comp.Provenance PDB _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLE _Chem_comp.PDB_code NLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code NLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,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 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 5922 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 5922 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 5922 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 5922 NLE CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 5922 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 5922 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5922 NLE 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 L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 5922 NLE '(2S)-2-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5922 NLE 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 C C C C . C . . N 0 . . . 1 no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 5922 NLE CA CA CA CA . C . . S 0 . . . 1 no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 5922 NLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 5922 NLE CD CD CD CD . C . . N 0 . . . 1 no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 5922 NLE CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 5922 NLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 5922 NLE H H H 1HN . H . . N 0 . . . 1 no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 5922 NLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 5922 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 5922 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 5922 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 5922 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 5922 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 5922 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 5922 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 5922 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 5922 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 5922 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 5922 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 5922 NLE N N N N . N . . N 0 . . . 1 no no . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 5922 NLE O O O O . O . . N 0 . . . 1 no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 5922 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 5922 NLE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 5922 NLE 2 . SING N H no N 2 . 5922 NLE 3 . SING N HN2 no N 3 . 5922 NLE 4 . SING CA C no N 4 . 5922 NLE 5 . SING CA CB no N 5 . 5922 NLE 6 . SING CA HA no N 6 . 5922 NLE 7 . DOUB C O no N 7 . 5922 NLE 8 . SING C OXT no N 8 . 5922 NLE 9 . SING OXT HXT no N 9 . 5922 NLE 10 . SING CB CG no N 10 . 5922 NLE 11 . SING CB HB2 no N 11 . 5922 NLE 12 . SING CB HB3 no N 12 . 5922 NLE 13 . SING CG CD no N 13 . 5922 NLE 14 . SING CG HG2 no N 14 . 5922 NLE 15 . SING CG HG3 no N 15 . 5922 NLE 16 . SING CD CE no N 16 . 5922 NLE 17 . SING CD HD2 no N 17 . 5922 NLE 18 . SING CD HD3 no N 18 . 5922 NLE 19 . SING CE HE1 no N 19 . 5922 NLE 20 . SING CE HE2 no N 20 . 5922 NLE 21 . SING CE HE3 no N 21 . 5922 NLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5922 _Sample.ID 1 _Sample.Type micelles _Sample.Sub_type . _Sample.Details 'SDS micelles' _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 'HERG S5-P linker' . . . 1 $HERG_S5-P . . 1.4 . . mM . . . . 5922 1 2 SDS . . . . . . . 100 . . mM . . . . 5922 1 3 D2O . . . . . . . 10 . . % . . . . 5922 1 4 H2O . . . . . . . 90 . . % . . . . 5922 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5922 _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 3.3 0.2 n/a 5922 1 temperature 303 1 K 5922 1 'ionic strength' 0 . M 5922 1 pressure 1 . atm 5922 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5922 _Software.ID 1 _Software.Name XWINNMR _Software.Version 3.1 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5922 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5922 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details 'Bartels, C., Xia, T., Billeter, M., Guntert, P., Wuthrich, K.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5922 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5922 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Guntert, P., Mumenthaler, C., Wuthrich, K.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5922 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5922 _Software.ID 4 _Software.Name CNS _Software.Version 1.1 _Software.Details ; Brunger, A. T., Adams, P.D., Clore, G.M., DeLano, W.L., Gros, P., Grosse-Kunstleve, R.W., Jiang, J.S., Kuszewski, J., Nilges, M., Pannu, N.S., Read, R.J., Rice, L.M., Simonson, T., Warren, G.L. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5922 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5922 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5922 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 600 . . . 5922 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 5922 _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 NOESY' . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5922 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 5922 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _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 $NMR_spectrometer _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_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5922 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5922 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5922 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5922 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 ALA HA H 1 4.245 0.010 . 1 . . . . . . . . 5922 1 2 . 1 1 1 1 ALA HB1 H 1 1.574 0.010 . 1 . . . . . . . . 5922 1 3 . 1 1 1 1 ALA HB2 H 1 1.574 0.010 . 1 . . . . . . . . 5922 1 4 . 1 1 1 1 ALA HB3 H 1 1.574 0.010 . 1 . . . . . . . . 5922 1 5 . 1 1 2 2 ILE H H 1 8.390 0.010 . 1 . . . . . . . . 5922 1 6 . 1 1 2 2 ILE HA H 1 4.131 0.010 . 1 . . . . . . . . 5922 1 7 . 1 1 2 2 ILE HB H 1 1.910 0.010 . 1 . . . . . . . . 5922 1 8 . 1 1 2 2 ILE HG12 H 1 1.250 0.010 . 1 . . . . . . . . 5922 1 9 . 1 1 2 2 ILE HG13 H 1 1.572 0.010 . 1 . . . . . . . . 5922 1 10 . 1 1 2 2 ILE HG21 H 1 0.966 0.010 . 1 . . . . . . . . 5922 1 11 . 1 1 2 2 ILE HG22 H 1 0.966 0.010 . 1 . . . . . . . . 5922 1 12 . 1 1 2 2 ILE HG23 H 1 0.966 0.010 . 1 . . . . . . . . 5922 1 13 . 1 1 2 2 ILE HD11 H 1 0.920 0.010 . 1 . . . . . . . . 5922 1 14 . 1 1 2 2 ILE HD12 H 1 0.920 0.010 . 1 . . . . . . . . 5922 1 15 . 1 1 2 2 ILE HD13 H 1 0.920 0.010 . 1 . . . . . . . . 5922 1 16 . 1 1 3 3 GLY H H 1 8.277 0.010 . 1 . . . . . . . . 5922 1 17 . 1 1 3 3 GLY HA2 H 1 3.926 0.010 . 1 . . . . . . . . 5922 1 18 . 1 1 4 4 ASN H H 1 8.157 0.010 . 1 . . . . . . . . 5922 1 19 . 1 1 4 4 ASN HA H 1 4.760 0.010 . 1 . . . . . . . . 5922 1 20 . 1 1 4 4 ASN HB2 H 1 2.755 0.010 . 1 . . . . . . . . 5922 1 21 . 1 1 4 4 ASN HB3 H 1 2.903 0.010 . 1 . . . . . . . . 5922 1 22 . 1 1 4 4 ASN HD21 H 1 6.818 0.010 . 1 . . . . . . . . 5922 1 23 . 1 1 4 4 ASN HD22 H 1 7.531 0.010 . 1 . . . . . . . . 5922 1 24 . 1 1 5 5 NLE H H 1 7.974 0.010 . 1 . . . . . . . . 5922 1 25 . 1 1 5 5 NLE HA H 1 4.212 0.010 . 1 . . . . . . . . 5922 1 26 . 1 1 5 5 NLE HB2 H 1 1.410 0.010 . 1 . . . . . . . . 5922 1 27 . 1 1 5 5 NLE HB3 H 1 1.815 0.010 . 1 . . . . . . . . 5922 1 28 . 1 1 5 5 NLE HG2 H 1 1.342 0.010 . 1 . . . . . . . . 5922 1 29 . 1 1 5 5 NLE HD2 H 1 0.902 0.010 . 1 . . . . . . . . 5922 1 30 . 1 1 6 6 GLU H H 1 7.963 0.010 . 1 . . . . . . . . 5922 1 31 . 1 1 6 6 GLU HA H 1 4.392 0.010 . 1 . . . . . . . . 5922 1 32 . 1 1 6 6 GLU HB2 H 1 1.980 0.010 . 1 . . . . . . . . 5922 1 33 . 1 1 6 6 GLU HB3 H 1 2.125 0.010 . 1 . . . . . . . . 5922 1 34 . 1 1 6 6 GLU HG2 H 1 2.463 0.010 . 1 . . . . . . . . 5922 1 35 . 1 1 7 7 GLN H H 1 8.064 0.010 . 1 . . . . . . . . 5922 1 36 . 1 1 7 7 GLN HA H 1 4.451 0.010 . 1 . . . . . . . . 5922 1 37 . 1 1 7 7 GLN HB2 H 1 1.969 0.010 . 1 . . . . . . . . 5922 1 38 . 1 1 7 7 GLN HB3 H 1 2.034 0.010 . 1 . . . . . . . . 5922 1 39 . 1 1 7 7 GLN HG2 H 1 2.324 0.010 . 1 . . . . . . . . 5922 1 40 . 1 1 7 7 GLN HE21 H 1 6.716 0.010 . 1 . . . . . . . . 5922 1 41 . 1 1 7 7 GLN HE22 H 1 7.456 0.010 . 1 . . . . . . . . 5922 1 42 . 1 1 8 8 PRO HA H 1 4.464 0.010 . 1 . . . . . . . . 5922 1 43 . 1 1 8 8 PRO HB2 H 1 2.022 0.010 . 1 . . . . . . . . 5922 1 44 . 1 1 8 8 PRO HB3 H 1 2.284 0.010 . 1 . . . . . . . . 5922 1 45 . 1 1 8 8 PRO HG2 H 1 1.873 0.010 . 1 . . . . . . . . 5922 1 46 . 1 1 8 8 PRO HG3 H 1 1.965 0.010 . 1 . . . . . . . . 5922 1 47 . 1 1 8 8 PRO HD2 H 1 3.663 0.010 . 1 . . . . . . . . 5922 1 48 . 1 1 8 8 PRO HD3 H 1 3.780 0.010 . 1 . . . . . . . . 5922 1 49 . 1 1 9 9 HIS H H 1 8.376 0.010 . 1 . . . . . . . . 5922 1 50 . 1 1 9 9 HIS HA H 1 4.773 0.010 . 1 . . . . . . . . 5922 1 51 . 1 1 9 9 HIS HB2 H 1 3.244 0.010 . 1 . . . . . . . . 5922 1 52 . 1 1 9 9 HIS HB3 H 1 3.297 0.010 . 1 . . . . . . . . 5922 1 53 . 1 1 9 9 HIS HD2 H 1 7.369 0.010 . 1 . . . . . . . . 5922 1 54 . 1 1 9 9 HIS HE1 H 1 8.623 0.010 . 1 . . . . . . . . 5922 1 55 . 1 1 10 10 NLE H H 1 8.114 0.010 . 1 . . . . . . . . 5922 1 56 . 1 1 10 10 NLE HA H 1 4.168 0.010 . 1 . . . . . . . . 5922 1 57 . 1 1 10 10 NLE HB2 H 1 1.812 0.010 . 1 . . . . . . . . 5922 1 58 . 1 1 10 10 NLE HG2 H 1 1.339 0.010 . 1 . . . . . . . . 5922 1 59 . 1 1 10 10 NLE HD2 H 1 0.890 0.010 . 1 . . . . . . . . 5922 1 60 . 1 1 11 11 ASP H H 1 8.439 0.010 . 1 . . . . . . . . 5922 1 61 . 1 1 11 11 ASP HA H 1 4.591 0.010 . 1 . . . . . . . . 5922 1 62 . 1 1 11 11 ASP HB2 H 1 2.931 0.010 . 1 . . . . . . . . 5922 1 63 . 1 1 12 12 SER H H 1 8.076 0.010 . 1 . . . . . . . . 5922 1 64 . 1 1 12 12 SER HA H 1 4.446 0.010 . 1 . . . . . . . . 5922 1 65 . 1 1 12 12 SER HB2 H 1 3.945 0.010 . 1 . . . . . . . . 5922 1 66 . 1 1 13 13 ARG H H 1 8.105 0.010 . 1 . . . . . . . . 5922 1 67 . 1 1 13 13 ARG HA H 1 4.408 0.010 . 1 . . . . . . . . 5922 1 68 . 1 1 13 13 ARG HB2 H 1 1.926 0.010 . 1 . . . . . . . . 5922 1 69 . 1 1 13 13 ARG HG2 H 1 1.702 0.010 . 1 . . . . . . . . 5922 1 70 . 1 1 13 13 ARG HD2 H 1 3.074 0.010 . 1 . . . . . . . . 5922 1 71 . 1 1 13 13 ARG HD3 H 1 3.122 0.010 . 1 . . . . . . . . 5922 1 72 . 1 1 13 13 ARG HE H 1 7.125 0.010 . 1 . . . . . . . . 5922 1 73 . 1 1 14 14 ILE H H 1 7.763 0.010 . 1 . . . . . . . . 5922 1 74 . 1 1 14 14 ILE HA H 1 4.050 0.010 . 1 . . . . . . . . 5922 1 75 . 1 1 14 14 ILE HB H 1 1.894 0.010 . 1 . . . . . . . . 5922 1 76 . 1 1 14 14 ILE HG12 H 1 1.223 0.010 . 1 . . . . . . . . 5922 1 77 . 1 1 14 14 ILE HG13 H 1 1.493 0.010 . 1 . . . . . . . . 5922 1 78 . 1 1 14 14 ILE HG21 H 1 0.857 0.010 . 1 . . . . . . . . 5922 1 79 . 1 1 14 14 ILE HG22 H 1 0.857 0.010 . 1 . . . . . . . . 5922 1 80 . 1 1 14 14 ILE HG23 H 1 0.857 0.010 . 1 . . . . . . . . 5922 1 81 . 1 1 14 14 ILE HD11 H 1 0.811 0.010 . 1 . . . . . . . . 5922 1 82 . 1 1 14 14 ILE HD12 H 1 0.811 0.010 . 1 . . . . . . . . 5922 1 83 . 1 1 14 14 ILE HD13 H 1 0.811 0.010 . 1 . . . . . . . . 5922 1 84 . 1 1 15 15 GLY H H 1 8.341 0.010 . 1 . . . . . . . . 5922 1 85 . 1 1 15 15 GLY HA2 H 1 3.902 0.010 . 1 . . . . . . . . 5922 1 86 . 1 1 15 15 GLY HA3 H 1 4.040 0.010 . 1 . . . . . . . . 5922 1 87 . 1 1 16 16 TRP H H 1 7.770 0.010 . 1 . . . . . . . . 5922 1 88 . 1 1 16 16 TRP HA H 1 4.414 0.010 . 1 . . . . . . . . 5922 1 89 . 1 1 16 16 TRP HB2 H 1 3.381 0.010 . 1 . . . . . . . . 5922 1 90 . 1 1 16 16 TRP HB3 H 1 3.431 0.010 . 1 . . . . . . . . 5922 1 91 . 1 1 16 16 TRP HD1 H 1 7.376 0.010 . 1 . . . . . . . . 5922 1 92 . 1 1 16 16 TRP HE3 H 1 7.418 0.010 . 1 . . . . . . . . 5922 1 93 . 1 1 16 16 TRP HE1 H 1 9.963 0.010 . 1 . . . . . . . . 5922 1 94 . 1 1 16 16 TRP HZ3 H 1 6.958 0.010 . 1 . . . . . . . . 5922 1 95 . 1 1 16 16 TRP HZ2 H 1 7.410 0.010 . 1 . . . . . . . . 5922 1 96 . 1 1 16 16 TRP HH2 H 1 7.065 0.010 . 1 . . . . . . . . 5922 1 97 . 1 1 17 17 LEU H H 1 7.758 0.010 . 1 . . . . . . . . 5922 1 98 . 1 1 17 17 LEU HA H 1 3.904 0.010 . 1 . . . . . . . . 5922 1 99 . 1 1 17 17 LEU HB2 H 1 1.487 0.010 . 1 . . . . . . . . 5922 1 100 . 1 1 17 17 LEU HD11 H 1 0.812 0.010 . 1 . . . . . . . . 5922 1 101 . 1 1 17 17 LEU HD12 H 1 0.812 0.010 . 1 . . . . . . . . 5922 1 102 . 1 1 17 17 LEU HD13 H 1 0.812 0.010 . 1 . . . . . . . . 5922 1 103 . 1 1 17 17 LEU HD21 H 1 0.890 0.010 . 1 . . . . . . . . 5922 1 104 . 1 1 17 17 LEU HD22 H 1 0.890 0.010 . 1 . . . . . . . . 5922 1 105 . 1 1 17 17 LEU HD23 H 1 0.890 0.010 . 1 . . . . . . . . 5922 1 106 . 1 1 17 17 LEU HG H 1 1.584 0.010 . 1 . . . . . . . . 5922 1 107 . 1 1 18 18 HIS H H 1 8.038 0.010 . 1 . . . . . . . . 5922 1 108 . 1 1 18 18 HIS HA H 1 4.404 0.010 . 1 . . . . . . . . 5922 1 109 . 1 1 18 18 HIS HB2 H 1 3.289 0.010 . 1 . . . . . . . . 5922 1 110 . 1 1 18 18 HIS HB3 H 1 3.339 0.010 . 1 . . . . . . . . 5922 1 111 . 1 1 18 18 HIS HD2 H 1 7.353 0.010 . 1 . . . . . . . . 5922 1 112 . 1 1 18 18 HIS HE1 H 1 8.645 0.010 . 1 . . . . . . . . 5922 1 113 . 1 1 19 19 ASN H H 1 8.065 0.010 . 1 . . . . . . . . 5922 1 114 . 1 1 19 19 ASN HA H 1 4.570 0.010 . 1 . . . . . . . . 5922 1 115 . 1 1 19 19 ASN HB2 H 1 2.766 0.010 . 1 . . . . . . . . 5922 1 116 . 1 1 19 19 ASN HB3 H 1 2.882 0.010 . 1 . . . . . . . . 5922 1 117 . 1 1 19 19 ASN HD21 H 1 6.855 0.010 . 1 . . . . . . . . 5922 1 118 . 1 1 19 19 ASN HD22 H 1 7.458 0.010 . 1 . . . . . . . . 5922 1 119 . 1 1 20 20 LEU H H 1 7.812 0.010 . 1 . . . . . . . . 5922 1 120 . 1 1 20 20 LEU HA H 1 4.118 0.010 . 1 . . . . . . . . 5922 1 121 . 1 1 20 20 LEU HB2 H 1 1.653 0.010 . 1 . . . . . . . . 5922 1 122 . 1 1 20 20 LEU HG H 1 1.602 0.010 . 1 . . . . . . . . 5922 1 123 . 1 1 20 20 LEU HD11 H 1 0.840 0.010 . 1 . . . . . . . . 5922 1 124 . 1 1 20 20 LEU HD12 H 1 0.840 0.010 . 1 . . . . . . . . 5922 1 125 . 1 1 20 20 LEU HD13 H 1 0.840 0.010 . 1 . . . . . . . . 5922 1 126 . 1 1 21 21 GLY H H 1 8.349 0.010 . 1 . . . . . . . . 5922 1 127 . 1 1 21 21 GLY HA2 H 1 3.860 0.010 . 1 . . . . . . . . 5922 1 128 . 1 1 22 22 ASP H H 1 7.934 0.010 . 1 . . . . . . . . 5922 1 129 . 1 1 22 22 ASP HA H 1 4.609 0.010 . 1 . . . . . . . . 5922 1 130 . 1 1 22 22 ASP HB2 H 1 2.958 0.010 . 1 . . . . . . . . 5922 1 131 . 1 1 23 23 GLN H H 1 8.046 0.010 . 1 . . . . . . . . 5922 1 132 . 1 1 23 23 GLN HA H 1 4.329 0.010 . 1 . . . . . . . . 5922 1 133 . 1 1 23 23 GLN HB2 H 1 2.115 0.010 . 1 . . . . . . . . 5922 1 134 . 1 1 23 23 GLN HG2 H 1 2.409 0.010 . 1 . . . . . . . . 5922 1 135 . 1 1 23 23 GLN HE21 H 1 6.717 0.010 . 1 . . . . . . . . 5922 1 136 . 1 1 23 23 GLN HE22 H 1 7.310 0.010 . 1 . . . . . . . . 5922 1 137 . 1 1 24 24 ILE H H 1 7.679 0.010 . 1 . . . . . . . . 5922 1 138 . 1 1 24 24 ILE HA H 1 4.159 0.010 . 1 . . . . . . . . 5922 1 139 . 1 1 24 24 ILE HB H 1 1.968 0.010 . 1 . . . . . . . . 5922 1 140 . 1 1 24 24 ILE HG12 H 1 1.283 0.010 . 1 . . . . . . . . 5922 1 141 . 1 1 24 24 ILE HG13 H 1 1.592 0.010 . 1 . . . . . . . . 5922 1 142 . 1 1 24 24 ILE HG21 H 1 0.976 0.010 . 1 . . . . . . . . 5922 1 143 . 1 1 24 24 ILE HG22 H 1 0.976 0.010 . 1 . . . . . . . . 5922 1 144 . 1 1 24 24 ILE HG23 H 1 0.976 0.010 . 1 . . . . . . . . 5922 1 145 . 1 1 24 24 ILE HD11 H 1 0.887 0.010 . 1 . . . . . . . . 5922 1 146 . 1 1 24 24 ILE HD12 H 1 0.887 0.010 . 1 . . . . . . . . 5922 1 147 . 1 1 24 24 ILE HD13 H 1 0.887 0.010 . 1 . . . . . . . . 5922 1 148 . 1 1 25 25 GLY H H 1 8.015 0.010 . 1 . . . . . . . . 5922 1 149 . 1 1 25 25 GLY HA2 H 1 3.905 0.010 . 1 . . . . . . . . 5922 1 150 . 1 1 25 25 GLY HA3 H 1 3.943 0.010 . 1 . . . . . . . . 5922 1 151 . 1 1 26 26 LYS H H 1 7.832 0.010 . 1 . . . . . . . . 5922 1 152 . 1 1 26 26 LYS HA H 1 4.541 0.010 . 1 . . . . . . . . 5922 1 153 . 1 1 26 26 LYS HB2 H 1 1.717 0.010 . 1 . . . . . . . . 5922 1 154 . 1 1 26 26 LYS HB3 H 1 1.739 0.010 . 1 . . . . . . . . 5922 1 155 . 1 1 26 26 LYS HG2 H 1 1.442 0.010 . 1 . . . . . . . . 5922 1 156 . 1 1 26 26 LYS HG3 H 1 1.461 0.010 . 1 . . . . . . . . 5922 1 157 . 1 1 26 26 LYS HZ1 H 1 7.434 0.010 . 1 . . . . . . . . 5922 1 158 . 1 1 26 26 LYS HZ2 H 1 7.434 0.010 . 1 . . . . . . . . 5922 1 159 . 1 1 26 26 LYS HZ3 H 1 7.434 0.010 . 1 . . . . . . . . 5922 1 160 . 1 1 27 27 PRO HA H 1 4.438 0.010 . 1 . . . . . . . . 5922 1 161 . 1 1 27 27 PRO HB2 H 1 1.858 0.010 . 1 . . . . . . . . 5922 1 162 . 1 1 27 27 PRO HG3 H 1 1.963 0.010 . 1 . . . . . . . . 5922 1 163 . 1 1 27 27 PRO HD2 H 1 3.632 0.010 . 1 . . . . . . . . 5922 1 164 . 1 1 27 27 PRO HD3 H 1 3.782 0.010 . 1 . . . . . . . . 5922 1 165 . 1 1 28 28 TYR H H 1 7.832 0.010 . 1 . . . . . . . . 5922 1 166 . 1 1 28 28 TYR HA H 1 4.531 0.010 . 1 . . . . . . . . 5922 1 167 . 1 1 28 28 TYR HB2 H 1 3.019 0.010 . 1 . . . . . . . . 5922 1 168 . 1 1 28 28 TYR HD1 H 1 7.078 0.010 . 1 . . . . . . . . 5922 1 169 . 1 1 28 28 TYR HE1 H 1 6.813 0.010 . 1 . . . . . . . . 5922 1 170 . 1 1 29 29 ASN H H 1 8.121 0.010 . 1 . . . . . . . . 5922 1 171 . 1 1 29 29 ASN HA H 1 4.697 0.010 . 1 . . . . . . . . 5922 1 172 . 1 1 29 29 ASN HB2 H 1 2.717 0.010 . 1 . . . . . . . . 5922 1 173 . 1 1 29 29 ASN HB3 H 1 2.841 0.010 . 1 . . . . . . . . 5922 1 174 . 1 1 29 29 ASN HD21 H 1 6.851 0.010 . 1 . . . . . . . . 5922 1 175 . 1 1 29 29 ASN HD22 H 1 7.540 0.010 . 1 . . . . . . . . 5922 1 176 . 1 1 30 30 SER H H 1 8.123 0.010 . 1 . . . . . . . . 5922 1 177 . 1 1 30 30 SER HA H 1 4.407 0.010 . 1 . . . . . . . . 5922 1 178 . 1 1 30 30 SER HB2 H 1 3.874 0.010 . 1 . . . . . . . . 5922 1 179 . 1 1 30 30 SER HB3 H 1 3.999 0.010 . 1 . . . . . . . . 5922 1 180 . 1 1 31 31 SER H H 1 8.268 0.010 . 1 . . . . . . . . 5922 1 181 . 1 1 31 31 SER HA H 1 4.444 0.010 . 1 . . . . . . . . 5922 1 182 . 1 1 31 31 SER HB2 H 1 3.950 0.010 . 1 . . . . . . . . 5922 1 183 . 1 1 32 32 GLY H H 1 8.202 0.010 . 1 . . . . . . . . 5922 1 184 . 1 1 32 32 GLY HA2 H 1 3.951 0.010 . 1 . . . . . . . . 5922 1 185 . 1 1 32 32 GLY HA3 H 1 4.027 0.010 . 1 . . . . . . . . 5922 1 186 . 1 1 33 33 LEU H H 1 8.003 0.010 . 1 . . . . . . . . 5922 1 187 . 1 1 33 33 LEU HA H 1 4.358 0.010 . 1 . . . . . . . . 5922 1 188 . 1 1 33 33 LEU HB2 H 1 1.637 0.010 . 1 . . . . . . . . 5922 1 189 . 1 1 33 33 LEU HD11 H 1 0.892 0.010 . 1 . . . . . . . . 5922 1 190 . 1 1 33 33 LEU HD12 H 1 0.892 0.010 . 1 . . . . . . . . 5922 1 191 . 1 1 33 33 LEU HD13 H 1 0.892 0.010 . 1 . . . . . . . . 5922 1 192 . 1 1 33 33 LEU HD21 H 1 0.941 0.010 . 1 . . . . . . . . 5922 1 193 . 1 1 33 33 LEU HD22 H 1 0.941 0.010 . 1 . . . . . . . . 5922 1 194 . 1 1 33 33 LEU HD23 H 1 0.941 0.010 . 1 . . . . . . . . 5922 1 195 . 1 1 33 33 LEU HG H 1 1.599 0.010 . 1 . . . . . . . . 5922 1 196 . 1 1 34 34 GLY H H 1 8.195 0.010 . 1 . . . . . . . . 5922 1 197 . 1 1 34 34 GLY HA2 H 1 3.978 0.010 . 1 . . . . . . . . 5922 1 198 . 1 1 35 35 GLY H H 1 8.062 0.010 . 1 . . . . . . . . 5922 1 199 . 1 1 35 35 GLY HA2 H 1 4.092 0.010 . 1 . . . . . . . . 5922 1 200 . 1 1 36 36 PRO HA H 1 4.461 0.010 . 1 . . . . . . . . 5922 1 201 . 1 1 36 36 PRO HB2 H 1 2.316 0.010 . 1 . . . . . . . . 5922 1 202 . 1 1 36 36 PRO HG2 H 1 1.962 0.010 . 1 . . . . . . . . 5922 1 203 . 1 1 36 36 PRO HG3 H 1 2.039 0.010 . 1 . . . . . . . . 5922 1 204 . 1 1 36 36 PRO HD2 H 1 3.645 0.010 . 1 . . . . . . . . 5922 1 205 . 1 1 36 36 PRO HD3 H 1 3.688 0.010 . 1 . . . . . . . . 5922 1 206 . 1 1 37 37 SER H H 1 8.167 0.010 . 1 . . . . . . . . 5922 1 207 . 1 1 37 37 SER HA H 1 4.476 0.010 . 1 . . . . . . . . 5922 1 208 . 1 1 37 37 SER HB2 H 1 3.915 0.010 . 1 . . . . . . . . 5922 1 209 . 1 1 37 37 SER HB3 H 1 3.973 0.010 . 1 . . . . . . . . 5922 1 210 . 1 1 38 38 ILE H H 1 8.078 0.010 . 1 . . . . . . . . 5922 1 211 . 1 1 38 38 ILE HA H 1 4.040 0.010 . 1 . . . . . . . . 5922 1 212 . 1 1 38 38 ILE HB H 1 2.028 0.010 . 1 . . . . . . . . 5922 1 213 . 1 1 38 38 ILE HG12 H 1 1.311 0.010 . 1 . . . . . . . . 5922 1 214 . 1 1 38 38 ILE HG13 H 1 1.629 0.010 . 1 . . . . . . . . 5922 1 215 . 1 1 38 38 ILE HG21 H 1 1.005 0.010 . 1 . . . . . . . . 5922 1 216 . 1 1 38 38 ILE HG22 H 1 1.005 0.010 . 1 . . . . . . . . 5922 1 217 . 1 1 38 38 ILE HG23 H 1 1.005 0.010 . 1 . . . . . . . . 5922 1 218 . 1 1 38 38 ILE HD11 H 1 0.948 0.010 . 1 . . . . . . . . 5922 1 219 . 1 1 38 38 ILE HD12 H 1 0.948 0.010 . 1 . . . . . . . . 5922 1 220 . 1 1 38 38 ILE HD13 H 1 0.948 0.010 . 1 . . . . . . . . 5922 1 221 . 1 1 39 39 LYS H H 1 8.014 0.010 . 1 . . . . . . . . 5922 1 222 . 1 1 39 39 LYS HA H 1 4.090 0.010 . 1 . . . . . . . . 5922 1 223 . 1 1 39 39 LYS HB2 H 1 1.799 0.010 . 1 . . . . . . . . 5922 1 224 . 1 1 39 39 LYS HB3 H 1 1.853 0.010 . 1 . . . . . . . . 5922 1 225 . 1 1 39 39 LYS HD2 H 1 1.719 0.010 . 1 . . . . . . . . 5922 1 226 . 1 1 39 39 LYS HG2 H 1 1.452 0.010 . 1 . . . . . . . . 5922 1 227 . 1 1 39 39 LYS HE2 H 1 3.010 0.010 . 1 . . . . . . . . 5922 1 228 . 1 1 39 39 LYS HZ1 H 1 7.433 0.010 . 1 . . . . . . . . 5922 1 229 . 1 1 39 39 LYS HZ2 H 1 7.433 0.010 . 1 . . . . . . . . 5922 1 230 . 1 1 39 39 LYS HZ3 H 1 7.433 0.010 . 1 . . . . . . . . 5922 1 231 . 1 1 40 40 ASP H H 1 7.884 0.010 . 1 . . . . . . . . 5922 1 232 . 1 1 40 40 ASP HA H 1 4.618 0.010 . 1 . . . . . . . . 5922 1 233 . 1 1 40 40 ASP HB2 H 1 2.932 0.010 . 1 . . . . . . . . 5922 1 234 . 1 1 41 41 LYS H H 1 7.758 0.010 . 1 . . . . . . . . 5922 1 235 . 1 1 41 41 LYS HA H 1 4.165 0.010 . 1 . . . . . . . . 5922 1 236 . 1 1 41 41 LYS HB2 H 1 1.606 0.010 . 1 . . . . . . . . 5922 1 237 . 1 1 41 41 LYS HB3 H 1 1.700 0.010 . 1 . . . . . . . . 5922 1 238 . 1 1 41 41 LYS HG2 H 1 1.117 0.010 . 1 . . . . . . . . 5922 1 239 . 1 1 41 41 LYS HG3 H 1 1.263 0.010 . 1 . . . . . . . . 5922 1 240 . 1 1 41 41 LYS HD2 H 1 1.621 0.010 . 1 . . . . . . . . 5922 1 241 . 1 1 41 41 LYS HE2 H 1 2.954 0.010 . 1 . . . . . . . . 5922 1 242 . 1 1 41 41 LYS HZ1 H 1 7.413 0.010 . 1 . . . . . . . . 5922 1 243 . 1 1 41 41 LYS HZ2 H 1 7.413 0.010 . 1 . . . . . . . . 5922 1 244 . 1 1 41 41 LYS HZ3 H 1 7.413 0.010 . 1 . . . . . . . . 5922 1 245 . 1 1 42 42 TYR H H 1 7.669 0.010 . 1 . . . . . . . . 5922 1 246 . 1 1 42 42 TYR HA H 1 4.681 0.010 . 1 . . . . . . . . 5922 1 247 . 1 1 42 42 TYR HB2 H 1 2.844 0.010 . 1 . . . . . . . . 5922 1 248 . 1 1 42 42 TYR HB3 H 1 3.159 0.010 . 1 . . . . . . . . 5922 1 249 . 1 1 42 42 TYR HD1 H 1 7.120 0.010 . 1 . . . . . . . . 5922 1 250 . 1 1 42 42 TYR HE1 H 1 6.787 0.010 . 1 . . . . . . . . 5922 1 stop_ save_