data_6446 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6446 _Entry.Title ; Structural and Functional Characterization of Transmembrane Segment IV of the NHE1 Isoform of the Na+/H+ Exchanger ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-12-28 _Entry.Accession_date 2004-12-28 _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 E. Slepkov . R. . 6446 2 J. Rainey . K. . 6446 3 X. Li . . . 6446 4 Y. Liu . . . 6446 5 F. Cheng . J. . 6446 6 D. Lindhout . A. . 6446 7 B. Sykes . D. . 6446 8 L. Fliegel . . . 6446 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6446 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 135 6446 '13C chemical shifts' 52 6446 '15N chemical shifts' 25 6446 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 . . 2008-07-11 2004-12-28 update BMRB 'Updating non-standard residue' 6446 2 . . 2008-03-24 . update BMRB . 6446 1 . . 2005-06-02 2004-12-28 original author . 6446 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6446 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15677483 _Citation.Full_citation . _Citation.Title 'The Na+/H+ Exchanger isoform 1' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 280 _Citation.Journal_issue 18 _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 17863 _Citation.Page_last 17872 _Citation.Year 2005 _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 E. Slepkov . R. . 6446 1 2 J. Rainey . K. . 6446 1 3 X. Li . . . 6446 1 4 Y. Liu . . . 6446 1 5 F. Cheng . J. . 6446 1 6 D. Lindhout . A. . 6446 1 7 B. Sykes . D. . 6446 1 8 L. Fliegel . . . 6446 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NHE1 isoform' 6446 1 transmembrane 6446 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system _Assembly.Sf_category assembly _Assembly.Sf_framecode system _Assembly.Entry_ID 6446 _Assembly.ID 1 _Assembly.Name 'Sodium/hydrogen exchanger 1' _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 6446 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 'Sodium/hydrogen exchanger 1 TM segment IV' 1 $exchanger_1 . . . native . . . . . 6446 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 1Y4E . . . . . . 6446 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Sodium/hydrogen exchanger 1' system 6446 1 NHE1 abbreviation 6446 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_exchanger_1 _Entity.Sf_category entity _Entity.Sf_framecode exchanger_1 _Entity.Entry_ID 6446 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Sodium/hydrogen exchanger 1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FLQSDVFFLFLLPPIILDAG YFLPLRX ; _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 27 _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 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1Y4E . "Nmr Structure Of Transmembrane Segment Iv Of The Nhe1 Isoform Of The Na+H+ EXCHANGER" . . . . . 96.30 27 100.00 100.00 5.86e-07 . . . . 6446 1 2 no DBJ BAE02258 . "unnamed protein product [Macaca fascicularis]" . . . . . 96.30 315 100.00 100.00 9.07e-07 . . . . 6446 1 3 no DBJ BAE29332 . "unnamed protein product [Mus musculus]" . . . . . 96.30 820 100.00 100.00 1.67e-06 . . . . 6446 1 4 no DBJ BAE32882 . "unnamed protein product [Mus musculus]" . . . . . 96.30 820 100.00 100.00 1.68e-06 . . . . 6446 1 5 no DBJ BAE38221 . "unnamed protein product [Mus musculus]" . . . . . 96.30 549 100.00 100.00 1.54e-06 . . . . 6446 1 6 no DBJ BAG36869 . "unnamed protein product [Homo sapiens]" . . . . . 96.30 815 100.00 100.00 1.65e-06 . . . . 6446 1 7 no EMBL CAA48771 . "Na/H exchanger [Cricetulus griseus]" . . . . . 96.30 822 100.00 100.00 1.60e-06 . . . . 6446 1 8 no GB AAA92976 . "Na+/H+ exchanger [Mus musculus]" . . . . . 96.30 820 100.00 100.00 1.67e-06 . . . . 6446 1 9 no GB AAA98479 . "sodium-hydrogen exchange protein-isoform 1 [Rattus norvegicus]" . . . . . 96.30 820 100.00 100.00 1.65e-06 . . . . 6446 1 10 no GB AAB59460 . "Na/H antiporter [Homo sapiens]" . . . . . 96.30 815 100.00 100.00 1.54e-06 . . . . 6446 1 11 no GB AAC60606 . "Na+/H+ exchanger NHE-1 isoform [Homo sapiens]" . . . . . 96.30 815 100.00 100.00 1.61e-06 . . . . 6446 1 12 no GB AAF21350 . "sodium/hydrogen exchanger isoform 1 [Homo sapiens]" . . . . . 96.30 815 100.00 100.00 1.61e-06 . . . . 6446 1 13 no REF NP_001233682 . "sodium/hydrogen exchanger 1 [Cricetulus griseus]" . . . . . 96.30 822 100.00 100.00 1.60e-06 . . . . 6446 1 14 no REF NP_001273957 . "sodium/hydrogen exchanger 1 [Canis lupus familiaris]" . . . . . 96.30 816 100.00 100.00 1.71e-06 . . . . 6446 1 15 no REF NP_003038 . "sodium/hydrogen exchanger 1 [Homo sapiens]" . . . . . 96.30 815 100.00 100.00 1.61e-06 . . . . 6446 1 16 no REF NP_036784 . "sodium/hydrogen exchanger 1 [Rattus norvegicus]" . . . . . 96.30 820 100.00 100.00 1.65e-06 . . . . 6446 1 17 no REF NP_058677 . "sodium/hydrogen exchanger 1 [Mus musculus]" . . . . . 96.30 820 100.00 100.00 1.67e-06 . . . . 6446 1 18 no SP P19634 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=APNH; AltName: Full=Na(+)/H(+) antiporter, amiloride-sensitive; AltNam" . . . . . 96.30 815 100.00 100.00 1.61e-06 . . . . 6446 1 19 no SP P26431 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 96.30 820 100.00 100.00 1.65e-06 . . . . 6446 1 20 no SP P48761 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 96.30 822 100.00 100.00 1.60e-06 . . . . 6446 1 21 no SP Q61165 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 96.30 820 100.00 100.00 1.67e-06 . . . . 6446 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Sodium/hydrogen exchanger 1' common 6446 1 'Sodium/hydrogen exchanger 1' abbreviation 6446 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 . PHE . 6446 1 2 . LEU . 6446 1 3 . GLN . 6446 1 4 . SER . 6446 1 5 . ASP . 6446 1 6 . VAL . 6446 1 7 . PHE . 6446 1 8 . PHE . 6446 1 9 . LEU . 6446 1 10 . PHE . 6446 1 11 . LEU . 6446 1 12 . LEU . 6446 1 13 . PRO . 6446 1 14 . PRO . 6446 1 15 . ILE . 6446 1 16 . ILE . 6446 1 17 . LEU . 6446 1 18 . ASP . 6446 1 19 . ALA . 6446 1 20 . GLY . 6446 1 21 . TYR . 6446 1 22 . PHE . 6446 1 23 . LEU . 6446 1 24 . PRO . 6446 1 25 . LEU . 6446 1 26 . ARG . 6446 1 27 . HSL . 6446 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 . PHE 1 1 6446 1 . LEU 2 2 6446 1 . GLN 3 3 6446 1 . SER 4 4 6446 1 . ASP 5 5 6446 1 . VAL 6 6 6446 1 . PHE 7 7 6446 1 . PHE 8 8 6446 1 . LEU 9 9 6446 1 . PHE 10 10 6446 1 . LEU 11 11 6446 1 . LEU 12 12 6446 1 . PRO 13 13 6446 1 . PRO 14 14 6446 1 . ILE 15 15 6446 1 . ILE 16 16 6446 1 . LEU 17 17 6446 1 . ASP 18 18 6446 1 . ALA 19 19 6446 1 . GLY 20 20 6446 1 . TYR 21 21 6446 1 . PHE 22 22 6446 1 . LEU 23 23 6446 1 . PRO 24 24 6446 1 . LEU 25 25 6446 1 . ARG 26 26 6446 1 . HSL 27 27 6446 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 6446 _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 $exchanger_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6446 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 6446 _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 $exchanger_1 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6446 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HSL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HSL _Chem_comp.Entry_ID 6446 _Chem_comp.ID HSL _Chem_comp.Provenance . _Chem_comp.Name 'HOMOSERINE LACTONE' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code HSL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-11-02 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code HSL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O2' _Chem_comp.Formula_weight 101.104 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2BR6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 2 11:36:02 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C1OCCC1N SMILES ACDLabs 10.04 6446 HSL N[C@H]1CCOC1=O SMILES_CANONICAL CACTVS 3.341 6446 HSL N[CH]1CCOC1=O SMILES CACTVS 3.341 6446 HSL C1COC(=O)[C@H]1N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6446 HSL C1COC(=O)C1N SMILES 'OpenEye OEToolkits' 1.5.0 6446 HSL InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1 InChI InChI 1.03 6446 HSL QJPWUUJVYOJNMH-VKHMYHEASA-N InChIKey InChI 1.03 6446 HSL 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 (3S)-3-aminodihydrofuran-2(3H)-one 'SYSTEMATIC NAME' ACDLabs 10.04 6446 HSL (3S)-3-aminooxolan-2-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6446 HSL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 9.025 . 20.909 . 13.586 . 1.246 1.580 -0.382 1 . 6446 HSL CA . CA . . C . . S 0 . . . . no no . . . . 8.697 . 22.129 . 13.455 . 0.344 0.769 0.447 2 . 6446 HSL C . C . . C . . N 0 . . . . no no . . . . 9.212 . 23.085 . 12.500 . 0.455 -0.693 0.069 3 . 6446 HSL O . O . . O . . N 0 . . . . no no . . . . 9.414 . 22.926 . 11.295 . 1.451 -1.367 0.187 4 . 6446 HSL CB . CB . . C . . N 0 . . . . no no . . . . 8.043 . 22.874 . 14.659 . -1.128 1.140 0.162 5 . 6446 HSL CG . CG . . C . . N 0 . . . . no no . . . . 8.719 . 24.234 . 14.576 . -1.793 -0.249 0.028 6 . 6446 HSL OD . OD . . O . . N 0 . . . . no no . . . . 9.411 . 24.344 . 13.239 . -0.717 -1.127 -0.415 7 . 6446 HSL H . H . . H . . N 0 . . . . no no . . . . 9.111 . 20.488 . 12.683 . 2.186 1.295 -0.153 8 . 6446 HSL H2 . H2 . . H . . N 0 . . . . no yes . . . . 9.900 . 20.849 . 14.067 . 1.085 1.307 -1.339 9 . 6446 HSL HA . HA . . H . . N 0 . . . . no no . . . . 8.067 . 21.553 . 12.761 . 0.573 0.908 1.503 10 . 6446 HSL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 6.950 . 22.946 . 14.560 . -1.556 1.697 0.995 11 . 6446 HSL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 8.180 . 22.366 . 15.625 . -1.214 1.702 -0.768 12 . 6446 HSL HG2 . HG2 . . H . . N 0 . . . . no no . . . . 7.967 . 25.031 . 14.673 . -2.182 -0.580 0.992 13 . 6446 HSL HG3 . HG3 . . H . . N 0 . . . . no no . . . . 9.452 . 24.340 . 15.389 . -2.591 -0.219 -0.715 14 . 6446 HSL 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 . 6446 HSL 2 . SING N H no N 2 . 6446 HSL 3 . SING N H2 no N 3 . 6446 HSL 4 . SING CA C no N 4 . 6446 HSL 5 . SING CA CB no N 5 . 6446 HSL 6 . SING CA HA no N 6 . 6446 HSL 7 . DOUB C O no N 7 . 6446 HSL 8 . SING C OD no N 8 . 6446 HSL 9 . SING CB CG no N 9 . 6446 HSL 10 . SING CB HB2 no N 10 . 6446 HSL 11 . SING CB HB3 no N 11 . 6446 HSL 12 . SING CG OD no N 12 . 6446 HSL 13 . SING CG HG2 no N 13 . 6446 HSL 14 . SING CG HG3 no N 14 . 6446 HSL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6446 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'CDC13/CD3OH/H2O ratio was actually 4:4:1 V:v:v' _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 'Sodium/hydrogen exchanger 1' . . . 1 $exchanger_1 . . 2 . . mM . . . . 6446 1 2 DSS . . . . . . . 1 . . mM . . . . 6446 1 3 CDCl3 . . . . . . . 44 . . % . . . . 6446 1 4 CD3OH . . . . . . . 44 . . % . . . . 6446 1 5 H2O . . . . . . . 11 . . % . . . . 6446 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6446 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'CDC13/CD3OH/H2O ratio was actually 4:4:1 V:v:v' _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 'Sodium/hydrogen exchanger 1' [U-15N] . . 1 $exchanger_1 . . 2 . . mM . . . . 6446 2 2 DSS . . . . . . . 1 . . mM . . . . 6446 2 3 CDCl3 . . . . . . . 44 . . % . . . . 6446 2 4 CD3OH . . . . . . . 44 . . % . . . . 6446 2 5 H2O . . . . . . . 11 . . % . . . . 6446 2 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 6446 _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 . . n/a 6446 1 temperature 303 . K 6446 1 pressure 1 . atm 6446 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6446 _Software.ID 1 _Software.Name VNMR _Software.Version various _Software.Details 'Varian Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6446 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6446 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details ; Frank Delaglio, Stephan Grzesiek, Guang Zhu, Geerten W. Vuister, John Pfeifer, and Ad Bax ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6446 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 6446 _Software.ID 3 _Software.Name SPARKY _Software.Version '3.109 and 3.110' _Software.Details 'T. D. Goddard and D. G. Kneller' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6446 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6446 _Software.ID 4 _Software.Name CNS _Software.Version 1.1 _Software.Details ; A.T.Brunger, P.D.Adams, G.M.Clore, W.L.Delano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6446 4 refinement 6446 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 6446 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6446 _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 Varian INOVA . 500 . . . 6446 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 6446 _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 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6446 1 2 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6446 1 3 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6446 1 4 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6446 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 6446 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6446 _NMR_spec_expt.ID 2 _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_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6446 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D TOCSY' _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_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6446 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name DQF-COSY _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_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6446 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNHA _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 6446 _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 . direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6446 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6446 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6446 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 6446 _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 . 6446 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 PHE CA C 13 49.586 0.5 . 1 . . . . . . . . 6446 1 2 . 1 1 1 1 PHE CB C 13 42.513 0.5 . 1 . . . . . . . . 6446 1 3 . 1 1 1 1 PHE HA H 1 3.951 0.05 . 1 . . . . . . . . 6446 1 4 . 1 1 1 1 PHE HB2 H 1 3.529 0.05 . 1 . . . . . . . . 6446 1 5 . 1 1 2 2 LEU CA C 13 57.161 0.5 . 1 . . . . . . . . 6446 1 6 . 1 1 2 2 LEU CB C 13 41.715 0.5 . 1 . . . . . . . . 6446 1 7 . 1 1 2 2 LEU HA H 1 4.363 0.05 . 1 . . . . . . . . 6446 1 8 . 1 1 2 2 LEU HB2 H 1 1.798 0.05 . 1 . . . . . . . . 6446 1 9 . 1 1 2 2 LEU HB3 H 1 1.799 0.05 . 1 . . . . . . . . 6446 1 10 . 1 1 2 2 LEU HD11 H 1 0.903 0.05 . 1 . . . . . . . . 6446 1 11 . 1 1 2 2 LEU HD12 H 1 0.903 0.05 . 1 . . . . . . . . 6446 1 12 . 1 1 2 2 LEU HD13 H 1 0.903 0.05 . 1 . . . . . . . . 6446 1 13 . 1 1 2 2 LEU HD21 H 1 0.957 0.05 . 1 . . . . . . . . 6446 1 14 . 1 1 2 2 LEU HD22 H 1 0.957 0.05 . 1 . . . . . . . . 6446 1 15 . 1 1 2 2 LEU HD23 H 1 0.957 0.05 . 1 . . . . . . . . 6446 1 16 . 1 1 2 2 LEU HG H 1 1.578 0.05 . 1 . . . . . . . . 6446 1 17 . 1 1 2 2 LEU H H 1 7.479 0.05 . 1 . . . . . . . . 6446 1 18 . 1 1 2 2 LEU N N 15 116.867 0.5 . 1 . . . . . . . . 6446 1 19 . 1 1 3 3 GLN CA C 13 57.582 0.5 . 1 . . . . . . . . 6446 1 20 . 1 1 3 3 GLN CB C 13 28.463 0.5 . 1 . . . . . . . . 6446 1 21 . 1 1 3 3 GLN HA H 1 4.182 0.05 . 1 . . . . . . . . 6446 1 22 . 1 1 3 3 GLN HB2 H 1 2.059 0.05 . 1 . . . . . . . . 6446 1 23 . 1 1 3 3 GLN HB3 H 1 2.146 0.05 . 1 . . . . . . . . 6446 1 24 . 1 1 3 3 GLN HE21 H 1 7.466 0.05 . 1 . . . . . . . . 6446 1 25 . 1 1 3 3 GLN HE22 H 1 6.646 0.05 . 1 . . . . . . . . 6446 1 26 . 1 1 3 3 GLN HG2 H 1 2.399 0.05 . 1 . . . . . . . . 6446 1 27 . 1 1 3 3 GLN HG3 H 1 2.404 0.05 . 1 . . . . . . . . 6446 1 28 . 1 1 3 3 GLN H H 1 8.783 0.05 . 1 . . . . . . . . 6446 1 29 . 1 1 3 3 GLN N N 15 119.307 0.5 . 1 . . . . . . . . 6446 1 30 . 1 1 3 3 GLN NE2 N 15 109.086 0.5 . 1 . . . . . . . . 6446 1 31 . 1 1 4 4 SER CA C 13 59.633 0.5 . 1 . . . . . . . . 6446 1 32 . 1 1 4 4 SER CB C 13 63.031 0.5 . 1 . . . . . . . . 6446 1 33 . 1 1 4 4 SER HA H 1 4.289 0.05 . 1 . . . . . . . . 6446 1 34 . 1 1 4 4 SER HB2 H 1 3.865 0.05 . 1 . . . . . . . . 6446 1 35 . 1 1 4 4 SER HB3 H 1 3.992 0.05 . 1 . . . . . . . . 6446 1 36 . 1 1 4 4 SER H H 1 7.904 0.05 . 1 . . . . . . . . 6446 1 37 . 1 1 4 4 SER N N 15 113.151 0.5 . 1 . . . . . . . . 6446 1 38 . 1 1 5 5 ASP CA C 13 54.502 0.5 . 1 . . . . . . . . 6446 1 39 . 1 1 5 5 ASP CB C 13 37.190 0.5 . 1 . . . . . . . . 6446 1 40 . 1 1 5 5 ASP HA H 1 4.639 0.05 . 1 . . . . . . . . 6446 1 41 . 1 1 5 5 ASP HB2 H 1 2.944 0.05 . 1 . . . . . . . . 6446 1 42 . 1 1 5 5 ASP HB3 H 1 2.998 0.05 . 1 . . . . . . . . 6446 1 43 . 1 1 5 5 ASP H H 1 8.144 0.05 . 1 . . . . . . . . 6446 1 44 . 1 1 5 5 ASP N N 15 119.096 0.5 . 1 . . . . . . . . 6446 1 45 . 1 1 6 6 VAL CA C 13 64.943 0.5 . 1 . . . . . . . . 6446 1 46 . 1 1 6 6 VAL CB C 13 31.410 0.5 . 1 . . . . . . . . 6446 1 47 . 1 1 6 6 VAL HA H 1 3.802 0.05 . 1 . . . . . . . . 6446 1 48 . 1 1 6 6 VAL HB H 1 2.117 0.05 . 1 . . . . . . . . 6446 1 49 . 1 1 6 6 VAL HG11 H 1 0.886 0.05 . 1 . . . . . . . . 6446 1 50 . 1 1 6 6 VAL HG12 H 1 0.886 0.05 . 1 . . . . . . . . 6446 1 51 . 1 1 6 6 VAL HG13 H 1 0.886 0.05 . 1 . . . . . . . . 6446 1 52 . 1 1 6 6 VAL HG21 H 1 0.972 0.05 . 1 . . . . . . . . 6446 1 53 . 1 1 6 6 VAL HG22 H 1 0.972 0.05 . 1 . . . . . . . . 6446 1 54 . 1 1 6 6 VAL HG23 H 1 0.972 0.05 . 1 . . . . . . . . 6446 1 55 . 1 1 6 6 VAL H H 1 7.785 0.05 . 1 . . . . . . . . 6446 1 56 . 1 1 6 6 VAL N N 15 117.748 0.5 . 1 . . . . . . . . 6446 1 57 . 1 1 7 7 PHE CA C 13 60.306 0.5 . 1 . . . . . . . . 6446 1 58 . 1 1 7 7 PHE CB C 13 38.475 0.5 . 1 . . . . . . . . 6446 1 59 . 1 1 7 7 PHE HA H 1 4.296 0.05 . 1 . . . . . . . . 6446 1 60 . 1 1 7 7 PHE HB2 H 1 3.056 0.05 . 1 . . . . . . . . 6446 1 61 . 1 1 7 7 PHE HB3 H 1 3.108 0.05 . 1 . . . . . . . . 6446 1 62 . 1 1 7 7 PHE H H 1 7.579 0.05 . 1 . . . . . . . . 6446 1 63 . 1 1 7 7 PHE N N 15 117.317 0.5 . 1 . . . . . . . . 6446 1 64 . 1 1 8 8 PHE CA C 13 55.172 0.5 . 1 . . . . . . . . 6446 1 65 . 1 1 8 8 PHE CB C 13 38.707 0.5 . 1 . . . . . . . . 6446 1 66 . 1 1 8 8 PHE HA H 1 4.285 0.05 . 1 . . . . . . . . 6446 1 67 . 1 1 8 8 PHE HB2 H 1 3.157 0.05 . 1 . . . . . . . . 6446 1 68 . 1 1 8 8 PHE HB3 H 1 3.235 0.05 . 1 . . . . . . . . 6446 1 69 . 1 1 8 8 PHE H H 1 7.715 0.05 . 1 . . . . . . . . 6446 1 70 . 1 1 8 8 PHE N N 15 115.671 0.5 . 1 . . . . . . . . 6446 1 71 . 1 1 9 9 LEU CA C 13 57.149 0.5 . 1 . . . . . . . . 6446 1 72 . 1 1 9 9 LEU CB C 13 41.504 0.5 . 1 . . . . . . . . 6446 1 73 . 1 1 9 9 LEU HA H 1 4.024 0.05 . 1 . . . . . . . . 6446 1 74 . 1 1 9 9 LEU HB2 H 1 1.756 0.05 . 1 . . . . . . . . 6446 1 75 . 1 1 9 9 LEU HB3 H 1 1.733 0.05 . 1 . . . . . . . . 6446 1 76 . 1 1 9 9 LEU HD11 H 1 0.911 0.05 . 1 . . . . . . . . 6446 1 77 . 1 1 9 9 LEU HD12 H 1 0.911 0.05 . 1 . . . . . . . . 6446 1 78 . 1 1 9 9 LEU HD13 H 1 0.911 0.05 . 1 . . . . . . . . 6446 1 79 . 1 1 9 9 LEU HD21 H 1 0.858 0.05 . 1 . . . . . . . . 6446 1 80 . 1 1 9 9 LEU HD22 H 1 0.858 0.05 . 1 . . . . . . . . 6446 1 81 . 1 1 9 9 LEU HD23 H 1 0.858 0.05 . 1 . . . . . . . . 6446 1 82 . 1 1 9 9 LEU HG H 1 1.410 0.05 . 1 . . . . . . . . 6446 1 83 . 1 1 9 9 LEU H H 1 7.702 0.05 . 1 . . . . . . . . 6446 1 84 . 1 1 9 9 LEU N N 15 116.853 0.5 . 1 . . . . . . . . 6446 1 85 . 1 1 10 10 PHE CA C 13 58.964 0.5 . 1 . . . . . . . . 6446 1 86 . 1 1 10 10 PHE CB C 13 39.023 0.5 . 1 . . . . . . . . 6446 1 87 . 1 1 10 10 PHE HA H 1 4.459 0.05 . 1 . . . . . . . . 6446 1 88 . 1 1 10 10 PHE HB2 H 1 3.118 0.05 . 1 . . . . . . . . 6446 1 89 . 1 1 10 10 PHE HB3 H 1 3.243 0.05 . 1 . . . . . . . . 6446 1 90 . 1 1 10 10 PHE H H 1 7.524 0.05 . 1 . . . . . . . . 6446 1 91 . 1 1 10 10 PHE N N 15 113.665 0.5 . 1 . . . . . . . . 6446 1 92 . 1 1 11 11 LEU CA C 13 54.704 0.5 . 1 . . . . . . . . 6446 1 93 . 1 1 11 11 LEU CB C 13 40.513 0.5 . 1 . . . . . . . . 6446 1 94 . 1 1 11 11 LEU HA H 1 4.206 0.05 . 1 . . . . . . . . 6446 1 95 . 1 1 11 11 LEU HB2 H 1 1.584 0.05 . 1 . . . . . . . . 6446 1 96 . 1 1 11 11 LEU HB3 H 1 1.577 0.05 . 1 . . . . . . . . 6446 1 97 . 1 1 11 11 LEU HG H 1 1.306 0.05 . 1 . . . . . . . . 6446 1 98 . 1 1 11 11 LEU H H 1 8.189 0.05 . 1 . . . . . . . . 6446 1 99 . 1 1 11 11 LEU N N 15 120.891 0.5 . 1 . . . . . . . . 6446 1 100 . 1 1 12 12 LEU CA C 13 56.155 0.5 . 1 . . . . . . . . 6446 1 101 . 1 1 12 12 LEU CB C 13 40.918 0.5 . 1 . . . . . . . . 6446 1 102 . 1 1 12 12 LEU HA H 1 4.441 0.05 . 1 . . . . . . . . 6446 1 103 . 1 1 12 12 LEU HB2 H 1 1.872 0.05 . 1 . . . . . . . . 6446 1 104 . 1 1 12 12 LEU HB3 H 1 1.869 0.05 . 1 . . . . . . . . 6446 1 105 . 1 1 12 12 LEU HG H 1 1.587 0.05 . 1 . . . . . . . . 6446 1 106 . 1 1 12 12 LEU HD11 H 1 0.980 0.05 . 1 . . . . . . . . 6446 1 107 . 1 1 12 12 LEU HD12 H 1 0.980 0.05 . 1 . . . . . . . . 6446 1 108 . 1 1 12 12 LEU HD13 H 1 0.980 0.05 . 1 . . . . . . . . 6446 1 109 . 1 1 12 12 LEU H H 1 7.767 0.05 . 1 . . . . . . . . 6446 1 110 . 1 1 12 12 LEU N N 15 120.365 0.5 . 1 . . . . . . . . 6446 1 111 . 1 1 13 13 PRO CA C 13 64.222 0.5 . 1 . . . . . . . . 6446 1 112 . 1 1 13 13 PRO CB C 13 30.842 0.5 . 1 . . . . . . . . 6446 1 113 . 1 1 13 13 PRO HA H 1 4.409 0.05 . 1 . . . . . . . . 6446 1 114 . 1 1 13 13 PRO HB2 H 1 2.252 0.05 . 1 . . . . . . . . 6446 1 115 . 1 1 13 13 PRO HB3 H 1 1.895 0.05 . 1 . . . . . . . . 6446 1 116 . 1 1 14 14 PRO CA C 13 65.649 0.5 . 1 . . . . . . . . 6446 1 117 . 1 1 14 14 PRO CB C 13 28.549 0.5 . 1 . . . . . . . . 6446 1 118 . 1 1 14 14 PRO HA H 1 4.274 0.05 . 1 . . . . . . . . 6446 1 119 . 1 1 14 14 PRO HB2 H 1 2.285 0.05 . 1 . . . . . . . . 6446 1 120 . 1 1 14 14 PRO HB3 H 1 1.956 0.05 . 1 . . . . . . . . 6446 1 121 . 1 1 14 14 PRO HD2 H 1 3.559 0.05 . 1 . . . . . . . . 6446 1 122 . 1 1 14 14 PRO HG2 H 1 2.021 0.05 . 1 . . . . . . . . 6446 1 123 . 1 1 15 15 ILE CA C 13 64.422 0.5 . 1 . . . . . . . . 6446 1 124 . 1 1 15 15 ILE CB C 13 37.549 0.5 . 1 . . . . . . . . 6446 1 125 . 1 1 15 15 ILE HA H 1 3.829 0.05 . 1 . . . . . . . . 6446 1 126 . 1 1 15 15 ILE HB H 1 2.116 0.05 . 1 . . . . . . . . 6446 1 127 . 1 1 15 15 ILE HG21 H 1 0.955 0.05 . 1 . . . . . . . . 6446 1 128 . 1 1 15 15 ILE HG22 H 1 0.955 0.05 . 1 . . . . . . . . 6446 1 129 . 1 1 15 15 ILE HG23 H 1 0.955 0.05 . 1 . . . . . . . . 6446 1 130 . 1 1 15 15 ILE HG12 H 1 1.229 0.05 . 1 . . . . . . . . 6446 1 131 . 1 1 15 15 ILE HG13 H 1 1.230 0.05 . 1 . . . . . . . . 6446 1 132 . 1 1 15 15 ILE H H 1 7.363 0.05 . 1 . . . . . . . . 6446 1 133 . 1 1 15 15 ILE N N 15 116.522 0.5 . 1 . . . . . . . . 6446 1 134 . 1 1 16 16 ILE CA C 13 64.067 0.5 . 1 . . . . . . . . 6446 1 135 . 1 1 16 16 ILE CB C 13 37.350 0.5 . 1 . . . . . . . . 6446 1 136 . 1 1 16 16 ILE HA H 1 3.750 0.05 . 1 . . . . . . . . 6446 1 137 . 1 1 16 16 ILE HB H 1 1.972 0.05 . 1 . . . . . . . . 6446 1 138 . 1 1 16 16 ILE HD11 H 1 0.905 0.05 . 1 . . . . . . . . 6446 1 139 . 1 1 16 16 ILE HD12 H 1 0.905 0.05 . 1 . . . . . . . . 6446 1 140 . 1 1 16 16 ILE HD13 H 1 0.905 0.05 . 1 . . . . . . . . 6446 1 141 . 1 1 16 16 ILE HG12 H 1 1.334 0.05 . 1 . . . . . . . . 6446 1 142 . 1 1 16 16 ILE HG13 H 1 1.235 0.05 . 1 . . . . . . . . 6446 1 143 . 1 1 16 16 ILE HG21 H 1 0.953 0.05 . 1 . . . . . . . . 6446 1 144 . 1 1 16 16 ILE HG22 H 1 0.953 0.05 . 1 . . . . . . . . 6446 1 145 . 1 1 16 16 ILE HG23 H 1 0.953 0.05 . 1 . . . . . . . . 6446 1 146 . 1 1 16 16 ILE H H 1 7.899 0.05 . 1 . . . . . . . . 6446 1 147 . 1 1 16 16 ILE N N 15 119.135 0.5 . 1 . . . . . . . . 6446 1 148 . 1 1 17 17 LEU CA C 13 57.363 0.5 . 1 . . . . . . . . 6446 1 149 . 1 1 17 17 LEU CB C 13 41.928 0.5 . 1 . . . . . . . . 6446 1 150 . 1 1 17 17 LEU HA H 1 4.104 0.05 . 1 . . . . . . . . 6446 1 151 . 1 1 17 17 LEU HB2 H 1 1.759 0.05 . 1 . . . . . . . . 6446 1 152 . 1 1 17 17 LEU HD11 H 1 0.941 0.05 . 1 . . . . . . . . 6446 1 153 . 1 1 17 17 LEU HD12 H 1 0.941 0.05 . 1 . . . . . . . . 6446 1 154 . 1 1 17 17 LEU HD13 H 1 0.941 0.05 . 1 . . . . . . . . 6446 1 155 . 1 1 17 17 LEU HD21 H 1 0.914 0.05 . 1 . . . . . . . . 6446 1 156 . 1 1 17 17 LEU HD22 H 1 0.914 0.05 . 1 . . . . . . . . 6446 1 157 . 1 1 17 17 LEU HD23 H 1 0.914 0.05 . 1 . . . . . . . . 6446 1 158 . 1 1 17 17 LEU HG H 1 1.626 0.05 . 1 . . . . . . . . 6446 1 159 . 1 1 17 17 LEU H H 1 8.107 0.05 . 1 . . . . . . . . 6446 1 160 . 1 1 17 17 LEU N N 15 118.732 0.5 . 1 . . . . . . . . 6446 1 161 . 1 1 18 18 ASP CA C 13 54.922 0.5 . 1 . . . . . . . . 6446 1 162 . 1 1 18 18 ASP CB C 13 37.578 0.5 . 1 . . . . . . . . 6446 1 163 . 1 1 18 18 ASP HA H 1 4.662 0.05 . 1 . . . . . . . . 6446 1 164 . 1 1 18 18 ASP HB2 H 1 3.128 0.05 . 1 . . . . . . . . 6446 1 165 . 1 1 18 18 ASP HB3 H 1 2.955 0.05 . 1 . . . . . . . . 6446 1 166 . 1 1 18 18 ASP H H 1 8.170 0.05 . 1 . . . . . . . . 6446 1 167 . 1 1 18 18 ASP N N 15 116.426 0.5 . 1 . . . . . . . . 6446 1 168 . 1 1 19 19 ALA CA C 13 55.943 0.5 . 1 . . . . . . . . 6446 1 169 . 1 1 19 19 ALA CB C 13 26.796 0.5 . 1 . . . . . . . . 6446 1 170 . 1 1 19 19 ALA HA H 1 4.291 0.05 . 1 . . . . . . . . 6446 1 171 . 1 1 19 19 ALA HB1 H 1 1.647 0.05 . 1 . . . . . . . . 6446 1 172 . 1 1 19 19 ALA HB2 H 1 1.647 0.05 . 1 . . . . . . . . 6446 1 173 . 1 1 19 19 ALA HB3 H 1 1.647 0.05 . 1 . . . . . . . . 6446 1 174 . 1 1 19 19 ALA H H 1 8.651 0.05 . 1 . . . . . . . . 6446 1 175 . 1 1 19 19 ALA N N 15 123.113 0.5 . 1 . . . . . . . . 6446 1 176 . 1 1 20 20 GLY CA C 13 46.379 0.5 . 1 . . . . . . . . 6446 1 177 . 1 1 20 20 GLY HA2 H 1 3.873 0.05 . 1 . . . . . . . . 6446 1 178 . 1 1 20 20 GLY HA3 H 1 3.776 0.05 . 1 . . . . . . . . 6446 1 179 . 1 1 20 20 GLY H H 1 8.213 0.05 . 1 . . . . . . . . 6446 1 180 . 1 1 20 20 GLY N N 15 103.144 0.5 . 1 . . . . . . . . 6446 1 181 . 1 1 21 21 TYR CA C 13 56.862 0.5 . 1 . . . . . . . . 6446 1 182 . 1 1 21 21 TYR CB C 13 38.321 0.5 . 1 . . . . . . . . 6446 1 183 . 1 1 21 21 TYR HA H 1 4.266 0.05 . 1 . . . . . . . . 6446 1 184 . 1 1 21 21 TYR HB2 H 1 2.828 0.05 . 1 . . . . . . . . 6446 1 185 . 1 1 21 21 TYR HB3 H 1 2.822 0.05 . 1 . . . . . . . . 6446 1 186 . 1 1 21 21 TYR H H 1 7.697 0.05 . 1 . . . . . . . . 6446 1 187 . 1 1 21 21 TYR N N 15 117.775 0.5 . 1 . . . . . . . . 6446 1 188 . 1 1 22 22 PHE CA C 13 58.875 0.5 . 1 . . . . . . . . 6446 1 189 . 1 1 22 22 PHE CB C 13 39.510 0.5 . 1 . . . . . . . . 6446 1 190 . 1 1 22 22 PHE HA H 1 4.540 0.05 . 1 . . . . . . . . 6446 1 191 . 1 1 22 22 PHE HB2 H 1 3.319 0.05 . 1 . . . . . . . . 6446 1 192 . 1 1 22 22 PHE HB3 H 1 3.044 0.05 . 1 . . . . . . . . 6446 1 193 . 1 1 22 22 PHE H H 1 7.760 0.05 . 1 . . . . . . . . 6446 1 194 . 1 1 22 22 PHE N N 15 114.045 0.5 . 1 . . . . . . . . 6446 1 195 . 1 1 23 23 LEU CA C 13 55.118 0.5 . 1 . . . . . . . . 6446 1 196 . 1 1 23 23 LEU CB C 13 42.361 0.5 . 1 . . . . . . . . 6446 1 197 . 1 1 23 23 LEU HA H 1 4.331 0.05 . 1 . . . . . . . . 6446 1 198 . 1 1 23 23 LEU HB2 H 1 1.766 0.05 . 1 . . . . . . . . 6446 1 199 . 1 1 23 23 LEU HD11 H 1 0.905 0.05 . 1 . . . . . . . . 6446 1 200 . 1 1 23 23 LEU HD12 H 1 0.905 0.05 . 1 . . . . . . . . 6446 1 201 . 1 1 23 23 LEU HD13 H 1 0.905 0.05 . 1 . . . . . . . . 6446 1 202 . 1 1 23 23 LEU HD21 H 1 0.901 0.05 . 1 . . . . . . . . 6446 1 203 . 1 1 23 23 LEU HD22 H 1 0.901 0.05 . 1 . . . . . . . . 6446 1 204 . 1 1 23 23 LEU HD23 H 1 0.901 0.05 . 1 . . . . . . . . 6446 1 205 . 1 1 23 23 LEU HG H 1 1.621 0.05 . 1 . . . . . . . . 6446 1 206 . 1 1 23 23 LEU H H 1 7.521 0.05 . 1 . . . . . . . . 6446 1 207 . 1 1 23 23 LEU N N 15 116.377 0.5 . 1 . . . . . . . . 6446 1 208 . 1 1 24 24 PRO CA C 13 68.713 0.5 . 1 . . . . . . . . 6446 1 209 . 1 1 24 24 PRO CB C 13 39.183 0.5 . 1 . . . . . . . . 6446 1 210 . 1 1 24 24 PRO HA H 1 4.322 0.05 . 1 . . . . . . . . 6446 1 211 . 1 1 24 24 PRO HB2 H 1 2.567 0.05 . 1 . . . . . . . . 6446 1 212 . 1 1 24 24 PRO HB3 H 1 3.397 0.05 . 1 . . . . . . . . 6446 1 213 . 1 1 24 24 PRO HG2 H 1 2.461 0.05 . 1 . . . . . . . . 6446 1 214 . 1 1 25 25 LEU CA C 13 55.147 0.5 . 1 . . . . . . . . 6446 1 215 . 1 1 25 25 LEU CB C 13 40.498 0.5 . 1 . . . . . . . . 6446 1 216 . 1 1 25 25 LEU HA H 1 4.288 0.05 . 1 . . . . . . . . 6446 1 217 . 1 1 25 25 LEU HB2 H 1 1.817 0.05 . 1 . . . . . . . . 6446 1 218 . 1 1 25 25 LEU HB3 H 1 1.800 0.05 . 1 . . . . . . . . 6446 1 219 . 1 1 25 25 LEU HG H 1 1.575 0.05 . 1 . . . . . . . . 6446 1 220 . 1 1 25 25 LEU H H 1 7.526 0.05 . 1 . . . . . . . . 6446 1 221 . 1 1 25 25 LEU N N 15 116.123 0.5 . 1 . . . . . . . . 6446 1 222 . 1 1 26 26 ARG CA C 13 57.646 0.5 . 1 . . . . . . . . 6446 1 223 . 1 1 26 26 ARG CB C 13 30.563 0.5 . 1 . . . . . . . . 6446 1 224 . 1 1 26 26 ARG HA H 1 4.336 0.05 . 1 . . . . . . . . 6446 1 225 . 1 1 26 26 ARG HB2 H 1 1.812 0.05 . 1 . . . . . . . . 6446 1 226 . 1 1 26 26 ARG HB3 H 1 1.929 0.05 . 1 . . . . . . . . 6446 1 227 . 1 1 26 26 ARG HD2 H 1 3.178 0.05 . 1 . . . . . . . . 6446 1 228 . 1 1 26 26 ARG HD3 H 1 3.178 0.05 . 1 . . . . . . . . 6446 1 229 . 1 1 26 26 ARG HE H 1 7.322 0.05 . 1 . . . . . . . . 6446 1 230 . 1 1 26 26 ARG HG2 H 1 1.672 0.05 . 1 . . . . . . . . 6446 1 231 . 1 1 26 26 ARG HG3 H 1 1.648 0.05 . 1 . . . . . . . . 6446 1 232 . 1 1 26 26 ARG H H 1 7.858 0.05 . 1 . . . . . . . . 6446 1 233 . 1 1 26 26 ARG N N 15 116.662 0.5 . 1 . . . . . . . . 6446 1 234 . 1 1 26 26 ARG NE N 15 108.582 0.5 . 1 . . . . . . . . 6446 1 235 . 1 1 27 27 HSL CB C 13 30.146 0.5 . 1 . . . . . . . . 6446 1 236 . 1 1 27 27 HSL HA H 1 4.532 0.05 . 1 . . . . . . . . 6446 1 237 . 1 1 27 27 HSL HB2 H 1 2.390 0.05 . 1 . . . . . . . . 6446 1 238 . 1 1 27 27 HSL HB3 H 1 2.571 0.05 . 1 . . . . . . . . 6446 1 239 . 1 1 27 27 HSL HG2 H 1 3.841 0.05 . 1 . . . . . . . . 6446 1 240 . 1 1 27 27 HSL HG3 H 1 3.841 0.05 . 1 . . . . . . . . 6446 1 241 . 1 1 27 27 HSL H H 1 8.219 0.05 . 1 . . . . . . . . 6446 1 242 . 1 1 27 27 HSL N N 15 112.928 0.5 . 1 . . . . . . . . 6446 1 stop_ save_