data_15747 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15747 _Entry.Title ; Structural and Functional Characterization of TM IX of the NHE1 Isoform of the Na+/H+ Exchanger ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-05-01 _Entry.Accession_date 2008-05-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details '31 residue peptide in dodecylphosphocholine micelles' _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 Tyler Reddy . . . 15747 2 J. Ding . . . 15747 3 X. Li . . . 15747 4 Brian Sykes . D. . 15747 5 Larry Fliegel . . . 15747 6 Jan Rainey . K. . 15747 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 15747 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'membrane peptide' . 15747 'dodecylphosphocholine micelle' . 15747 NHE1 . 15747 'Na+/H+ transporter' . 15747 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15747 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 235 15747 '13C chemical shifts' 97 15747 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 . . 2010-06-02 2008-05-01 update author 'edit assembly name' 15747 2 . . 2008-08-07 2008-05-01 update author 'complete entry citation' 15747 1 . . 2008-05-29 2008-05-01 original author 'original release' 15747 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15747 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18508767 _Citation.Full_citation . _Citation.Title 'Structural and Functional Characterization of TM IX of the NHE1 Isoform of the Na+/H+ Exchanger' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 283 _Citation.Journal_issue 32 _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 22018 _Citation.Page_last 22030 _Citation.Year 2008 _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 Tyler Reddy . . . 15747 1 2 J. Ding . . . 15747 1 3 X. Li . . . 15747 1 4 Brian Sykes . D. . 15747 1 5 Jan Rainey . K. . 15747 1 6 Larry Fliegel . . . 15747 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15747 _Assembly.ID 1 _Assembly.Name TMIX_peptide _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 TMIX_peptide 1 $TMIX_peptide A . yes native no no . . . 15747 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TMIX_peptide _Entity.Sf_category entity _Entity.Sf_framecode TMIX_peptide _Entity.Entry_ID 15747 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TMIX_peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XKSYMAYLSAELFHLSGIMA LIASGVVMRPKKX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3444.226 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2K3C . "Structural And Functional Characterization Of Tm Ix Of The Nhe1 Isoform Of The Na+H+ EXCHANGER" . . . . . 93.94 33 100.00 100.00 1.70e-11 . . . . 15747 1 2 no DBJ BAE29332 . "unnamed protein product [Mus musculus]" . . . . . 84.85 820 100.00 100.00 4.88e-08 . . . . 15747 1 3 no DBJ BAE32882 . "unnamed protein product [Mus musculus]" . . . . . 84.85 820 100.00 100.00 4.88e-08 . . . . 15747 1 4 no DBJ BAE38221 . "unnamed protein product [Mus musculus]" . . . . . 84.85 549 100.00 100.00 1.02e-07 . . . . 15747 1 5 no DBJ BAG36869 . "unnamed protein product [Homo sapiens]" . . . . . 84.85 815 100.00 100.00 4.59e-08 . . . . 15747 1 6 no DBJ BAG62158 . "unnamed protein product [Homo sapiens]" . . . . . 78.79 476 100.00 100.00 6.44e-07 . . . . 15747 1 7 no EMBL CAA42558 . "Na(+)/H(+) exchanger [Oryctolagus cuniculus]" . . . . . 84.85 816 100.00 100.00 7.43e-08 . . . . 15747 1 8 no EMBL CAA43721 . "Na(+)/H(+) exchanger [Oryctolagus cuniculus]" . . . . . 84.85 816 100.00 100.00 7.15e-08 . . . . 15747 1 9 no EMBL CAA48771 . "Na/H exchanger [Cricetulus griseus]" . . . . . 84.85 822 100.00 100.00 6.77e-08 . . . . 15747 1 10 no EMBL CAH23227 . "putative sodium hydrogen exchanger 1 [Ovis aries]" . . . . . 84.85 100 100.00 100.00 4.34e-09 . . . . 15747 1 11 no GB AAA31092 . "Na+-H+ exchanger [Sus scrofa]" . . . . . 84.85 818 100.00 100.00 5.26e-08 . . . . 15747 1 12 no GB AAA91483 . "Na+/H+ antiporter protein [Bos taurus]" . . . . . 84.85 817 100.00 100.00 5.36e-08 . . . . 15747 1 13 no GB AAA92976 . "Na+/H+ exchanger [Mus musculus]" . . . . . 84.85 820 100.00 100.00 4.88e-08 . . . . 15747 1 14 no GB AAA98479 . "sodium-hydrogen exchange protein-isoform 1 [Rattus norvegicus]" . . . . . 84.85 820 100.00 100.00 6.32e-08 . . . . 15747 1 15 no GB AAB20633 . "Na(+)-H+ exchanger [Sus scrofa]" . . . . . 84.85 818 100.00 100.00 5.26e-08 . . . . 15747 1 16 no REF NP_001007104 . "sodium/hydrogen exchanger 1 [Sus scrofa]" . . . . . 84.85 818 100.00 100.00 5.26e-08 . . . . 15747 1 17 no REF NP_001095191 . "sodium/hydrogen exchanger 1 [Oryctolagus cuniculus]" . . . . . 84.85 816 100.00 100.00 7.43e-08 . . . . 15747 1 18 no REF NP_001233682 . "sodium/hydrogen exchanger 1 [Cricetulus griseus]" . . . . . 84.85 822 100.00 100.00 6.77e-08 . . . . 15747 1 19 no REF NP_001273957 . "sodium/hydrogen exchanger 1 [Canis lupus familiaris]" . . . . . 84.85 816 100.00 100.00 4.64e-08 . . . . 15747 1 20 no REF NP_003038 . "sodium/hydrogen exchanger 1 [Homo sapiens]" . . . . . 84.85 815 100.00 100.00 4.77e-08 . . . . 15747 1 21 no SP P19634 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=APNH; AltName: Full=Na(+)/H(+) antiporter, amiloride-sensitive; AltNam" . . . . . 84.85 815 100.00 100.00 4.77e-08 . . . . 15747 1 22 no SP P23791 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 84.85 816 100.00 100.00 7.43e-08 . . . . 15747 1 23 no SP P26431 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 84.85 820 100.00 100.00 6.32e-08 . . . . 15747 1 24 no SP P48761 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 84.85 822 100.00 100.00 6.77e-08 . . . . 15747 1 25 no SP P48762 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 84.85 818 100.00 100.00 5.26e-08 . . . . 15747 1 26 no TPG DAA32066 . "TPA: sodium/hydrogen exchanger 1 [Bos taurus]" . . . . . 84.85 818 100.00 100.00 7.16e-08 . . . . 15747 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 0 ACE . 15747 1 2 1 LYS . 15747 1 3 2 SER . 15747 1 4 3 TYR . 15747 1 5 4 MET . 15747 1 6 5 ALA . 15747 1 7 6 TYR . 15747 1 8 7 LEU . 15747 1 9 8 SER . 15747 1 10 9 ALA . 15747 1 11 10 GLU . 15747 1 12 11 LEU . 15747 1 13 12 PHE . 15747 1 14 13 HIS . 15747 1 15 14 LEU . 15747 1 16 15 SER . 15747 1 17 16 GLY . 15747 1 18 17 ILE . 15747 1 19 18 MET . 15747 1 20 19 ALA . 15747 1 21 20 LEU . 15747 1 22 21 ILE . 15747 1 23 22 ALA . 15747 1 24 23 SER . 15747 1 25 24 GLY . 15747 1 26 25 VAL . 15747 1 27 26 VAL . 15747 1 28 27 MET . 15747 1 29 28 ARG . 15747 1 30 29 PRO . 15747 1 31 30 LYS . 15747 1 32 31 LYS . 15747 1 33 32 NH2 . 15747 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 . ACE 1 1 15747 1 . LYS 2 2 15747 1 . SER 3 3 15747 1 . TYR 4 4 15747 1 . MET 5 5 15747 1 . ALA 6 6 15747 1 . TYR 7 7 15747 1 . LEU 8 8 15747 1 . SER 9 9 15747 1 . ALA 10 10 15747 1 . GLU 11 11 15747 1 . LEU 12 12 15747 1 . PHE 13 13 15747 1 . HIS 14 14 15747 1 . LEU 15 15 15747 1 . SER 16 16 15747 1 . GLY 17 17 15747 1 . ILE 18 18 15747 1 . MET 19 19 15747 1 . ALA 20 20 15747 1 . LEU 21 21 15747 1 . ILE 22 22 15747 1 . ALA 23 23 15747 1 . SER 24 24 15747 1 . GLY 25 25 15747 1 . VAL 26 26 15747 1 . VAL 27 27 15747 1 . MET 28 28 15747 1 . ARG 29 29 15747 1 . PRO 30 30 15747 1 . LYS 31 31 15747 1 . LYS 32 32 15747 1 . NH2 33 33 15747 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 15747 _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 $TMIX_peptide . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15747 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 15747 _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 $TMIX_peptide . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . 'GL Biochem (Shanghai, China)' . . 15747 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 15747 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 15747 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 15747 ACE CC=O SMILES_CANONICAL CACTVS 3.341 15747 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15747 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 15747 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 15747 ACE O=CC SMILES ACDLabs 10.04 15747 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 15747 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15747 ACE 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 . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 15747 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 15747 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 15747 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 15747 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 15747 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 15747 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 15747 ACE 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 . DOUB C O no N 1 . 15747 ACE 2 . SING C CH3 no N 2 . 15747 ACE 3 . SING C H no N 3 . 15747 ACE 4 . SING CH3 H1 no N 4 . 15747 ACE 5 . SING CH3 H2 no N 5 . 15747 ACE 6 . SING CH3 H3 no N 6 . 15747 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 15747 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 15747 NH2 N SMILES ACDLabs 10.04 15747 NH2 [NH2] SMILES CACTVS 3.341 15747 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 15747 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 15747 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15747 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 15747 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 15747 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15747 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 15747 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 15747 NH2 N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 15747 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 15747 NH2 2 . SING N HN2 no N 2 . 15747 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_TMIX_peptide _Sample.Sf_category sample _Sample.Sf_framecode sample_TMIX_peptide _Sample.Entry_ID 15747 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 0.9 0.1 mM synthetic peptide in a 95% H2O, 5% D2O solution containing ~75 mM DPC-d38 and 0.25 mM (d6)-2,2-dimethyl-2-silapentane-5-sulfonic acid (DSS) for chemical shift referencing. Solution pH was adjusted to 5.05. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 'TMIX peptide' 'natural abundance' . . 1 $TMIX_peptide . . 0.9 0.8 1.0 mM 0.1 . . . 15747 1 2 DPC-d38 . . . . . . . 75 . . mM . . . . 15747 1 3 DSS . . . . . . . 0.25 . . mM . . . . 15747 1 4 H2O . . . . . . . 95 . . % . . . . 15747 1 5 D2O . . . . . . . 5 . . % . . . . 15747 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15747 _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 temperature 303.15 . K 15747 1 pH 5.05 . pH 15747 1 pressure 1 . atm 15747 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15747 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version 2.18 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15747 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15747 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15747 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.112 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15747 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 15747 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15747 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15747 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15747 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15747 _Software.ID 4 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15747 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15747 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15747 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15747 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 800 . . . 15747 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 15747 _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 1H-13C HSQC' no . . . . . . . . . . 1 $sample_TMIX_peptide isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15747 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_TMIX_peptide isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15747 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_TMIX_peptide isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15747 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15747 _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 0.00 internal direct 1.000000000 . . . . . . . . . 15747 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15747 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15747 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 15747 1 2 '2D 1H-1H TOCSY' . . . 15747 1 3 '2D 1H-1H NOESY' . . . 15747 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 15747 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 2 2 LYS H H 1 8.627 0.05 . 1 . . . . 1 K HN . 15747 1 2 . 1 1 2 2 LYS HA H 1 4.048 0.05 . 1 . . . . 1 K HA . 15747 1 3 . 1 1 2 2 LYS HB2 H 1 1.763 0.05 . 2 . . . . 1 K HB2 . 15747 1 4 . 1 1 2 2 LYS HD2 H 1 1.670 0.05 . 2 . . . . 1 K HD . 15747 1 5 . 1 1 2 2 LYS HD3 H 1 1.670 0.05 . 2 . . . . 1 K HD . 15747 1 6 . 1 1 2 2 LYS HE2 H 1 2.927 0.05 . 2 . . . . 1 K HE . 15747 1 7 . 1 1 2 2 LYS HE3 H 1 2.927 0.05 . 2 . . . . 1 K HE . 15747 1 8 . 1 1 2 2 LYS HG2 H 1 1.497 0.05 . 1 . . . . 1 K HG1 . 15747 1 9 . 1 1 2 2 LYS HG3 H 1 1.407 0.05 . 2 . . . . 1 K HG2 . 15747 1 10 . 1 1 2 2 LYS HZ1 H 1 7.653 0.05 . 1 . . . . 1 K HZ . 15747 1 11 . 1 1 2 2 LYS HZ2 H 1 7.653 0.05 . 1 . . . . 1 K HZ . 15747 1 12 . 1 1 2 2 LYS HZ3 H 1 7.653 0.05 . 1 . . . . 1 K HZ . 15747 1 13 . 1 1 2 2 LYS CA C 13 56.900 0.5 . 1 . . . . 1 K CA . 15747 1 14 . 1 1 2 2 LYS CB C 13 32.260 0.5 . 1 . . . . 1 K CB . 15747 1 15 . 1 1 2 2 LYS CD C 13 28.650 0.5 . 1 . . . . 1 K CD . 15747 1 16 . 1 1 2 2 LYS CE C 13 41.514 0.5 . 1 . . . . 1 K CE . 15747 1 17 . 1 1 2 2 LYS CG C 13 24.826 0.5 . 1 . . . . 1 K CG . 15747 1 18 . 1 1 3 3 SER H H 1 8.530 0.05 . 1 . . . . 2 S HN . 15747 1 19 . 1 1 3 3 SER HA H 1 4.337 0.05 . 1 . . . . 2 S HA . 15747 1 20 . 1 1 3 3 SER HB2 H 1 3.889 0.05 . 1 . . . . 2 S HB1 . 15747 1 21 . 1 1 3 3 SER HB3 H 1 3.787 0.05 . 2 . . . . 2 S HB2 . 15747 1 22 . 1 1 3 3 SER CA C 13 59.037 0.5 . 1 . . . . 2 S CA . 15747 1 23 . 1 1 3 3 SER CB C 13 62.649 0.5 . 1 . . . . 2 S CB . 15747 1 24 . 1 1 4 4 TYR H H 1 8.225 0.05 . 1 . . . . 3 Y HN . 15747 1 25 . 1 1 4 4 TYR HA H 1 4.485 0.05 . 1 . . . . 3 Y HA . 15747 1 26 . 1 1 4 4 TYR HB2 H 1 3.144 0.05 . 1 . . . . 3 Y HB1 . 15747 1 27 . 1 1 4 4 TYR HB3 H 1 3.100 0.05 . 2 . . . . 3 Y HB2 . 15747 1 28 . 1 1 4 4 TYR HD1 H 1 7.090 0.05 . 3 . . . . 3 Y HD . 15747 1 29 . 1 1 4 4 TYR HD2 H 1 7.090 0.05 . 3 . . . . 3 Y HD . 15747 1 30 . 1 1 4 4 TYR HE1 H 1 6.822 0.05 . 3 . . . . 3 Y HE . 15747 1 31 . 1 1 4 4 TYR HE2 H 1 6.822 0.05 . 3 . . . . 3 Y HE . 15747 1 32 . 1 1 4 4 TYR CB C 13 37.538 0.5 . 1 . . . . 3 Y CB . 15747 1 33 . 1 1 4 4 TYR CD1 C 13 132.542 0.5 . 3 . . . . 3 Y CD# . 15747 1 34 . 1 1 4 4 TYR CD2 C 13 132.542 0.5 . 3 . . . . 3 Y CD# . 15747 1 35 . 1 1 4 4 TYR CE1 C 13 118.412 0.5 . 3 . . . . 3 Y CE# . 15747 1 36 . 1 1 4 4 TYR CE2 C 13 118.412 0.5 . 3 . . . . 3 Y CE# . 15747 1 37 . 1 1 5 5 MET H H 1 8.231 0.05 . 1 . . . . 4 M HN . 15747 1 38 . 1 1 5 5 MET HA H 1 4.260 0.05 . 1 . . . . 4 M HA . 15747 1 39 . 1 1 5 5 MET HB2 H 1 2.163 0.05 . 5 . . . . 4 M HB1 . 15747 1 40 . 1 1 5 5 MET HB3 H 1 2.123 0.05 . 2 . . . . 4 M HB2 . 15747 1 41 . 1 1 5 5 MET HG2 H 1 2.716 0.05 . 5 . . . . 4 M HG1 . 15747 1 42 . 1 1 5 5 MET HG3 H 1 2.603 0.05 . 2 . . . . 4 M HG2 . 15747 1 43 . 1 1 5 5 MET CB C 13 31.042 0.5 . 1 . . . . 4 M CB . 15747 1 44 . 1 1 5 5 MET CG C 13 32.279 0.5 . 1 . . . . 4 M CG . 15747 1 45 . 1 1 6 6 ALA H H 1 8.049 0.05 . 1 . . . . 5 A HN . 15747 1 46 . 1 1 6 6 ALA HA H 1 4.140 0.05 . 1 . . . . 5 A HA . 15747 1 47 . 1 1 6 6 ALA HB1 H 1 1.408 0.05 . 1 . . . . 5 A HB . 15747 1 48 . 1 1 6 6 ALA HB2 H 1 1.408 0.05 . 1 . . . . 5 A HB . 15747 1 49 . 1 1 6 6 ALA HB3 H 1 1.408 0.05 . 1 . . . . 5 A HB . 15747 1 50 . 1 1 6 6 ALA CA C 13 54.402 0.5 . 1 . . . . 5 A CA . 15747 1 51 . 1 1 6 6 ALA CB C 13 17.687 0.5 . 1 . . . . 5 A CB . 15747 1 52 . 1 1 7 7 TYR H H 1 7.732 0.05 . 1 . . . . 6 Y HN . 15747 1 53 . 1 1 7 7 TYR HA H 1 4.321 0.05 . 1 . . . . 6 Y HA . 15747 1 54 . 1 1 7 7 TYR HB2 H 1 3.337 0.05 . 1 . . . . 6 Y HB1 . 15747 1 55 . 1 1 7 7 TYR HB3 H 1 3.167 0.05 . 2 . . . . 6 Y HB2 . 15747 1 56 . 1 1 7 7 TYR HD1 H 1 7.156 0.05 . 3 . . . . 6 Y HD . 15747 1 57 . 1 1 7 7 TYR HD2 H 1 7.156 0.05 . 3 . . . . 6 Y HD . 15747 1 58 . 1 1 7 7 TYR HE1 H 1 6.798 0.05 . 3 . . . . 6 Y HE . 15747 1 59 . 1 1 7 7 TYR HE2 H 1 6.798 0.05 . 3 . . . . 6 Y HE . 15747 1 60 . 1 1 7 7 TYR CB C 13 38.168 0.5 . 1 . . . . 6 Y CB . 15747 1 61 . 1 1 7 7 TYR CD1 C 13 133.029 0.5 . 3 . . . . 6 Y CD# . 15747 1 62 . 1 1 7 7 TYR CD2 C 13 133.029 0.5 . 3 . . . . 6 Y CD# . 15747 1 63 . 1 1 7 7 TYR CE1 C 13 118.431 0.5 . 3 . . . . 6 Y CE# . 15747 1 64 . 1 1 7 7 TYR CE2 C 13 118.431 0.5 . 3 . . . . 6 Y CE# . 15747 1 65 . 1 1 8 8 LEU H H 1 7.975 0.05 . 1 . . . . 7 L HN . 15747 1 66 . 1 1 8 8 LEU HA H 1 4.039 0.05 . 1 . . . . 7 L HA . 15747 1 67 . 1 1 8 8 LEU HB2 H 1 1.889 0.05 . 2 . . . . 7 L HB . 15747 1 68 . 1 1 8 8 LEU HB3 H 1 1.889 0.05 . 2 . . . . 7 L HB . 15747 1 69 . 1 1 8 8 LEU HD11 H 1 0.973 0.05 . 2 . . . . 7 L HD1 . 15747 1 70 . 1 1 8 8 LEU HD12 H 1 0.973 0.05 . 2 . . . . 7 L HD1 . 15747 1 71 . 1 1 8 8 LEU HD13 H 1 0.973 0.05 . 2 . . . . 7 L HD1 . 15747 1 72 . 1 1 8 8 LEU HD21 H 1 0.928 0.05 . 2 . . . . 7 L HD2 . 15747 1 73 . 1 1 8 8 LEU HD22 H 1 0.928 0.05 . 2 . . . . 7 L HD2 . 15747 1 74 . 1 1 8 8 LEU HD23 H 1 0.928 0.05 . 2 . . . . 7 L HD2 . 15747 1 75 . 1 1 8 8 LEU HG H 1 1.652 0.05 . 1 . . . . 7 L HG . 15747 1 76 . 1 1 8 8 LEU CA C 13 58.149 0.5 . 1 . . . . 7 L CA . 15747 1 77 . 1 1 8 8 LEU CB C 13 41.440 0.5 . 1 . . . . 7 L CB . 15747 1 78 . 1 1 8 8 LEU CD1 C 13 24.858 0.5 . 2 . . . . 7 L CD1 . 15747 1 79 . 1 1 8 8 LEU CD2 C 13 23.623 0.5 . 2 . . . . 7 L CD2 . 15747 1 80 . 1 1 9 9 SER H H 1 8.192 0.05 . 1 . . . . 8 S HN . 15747 1 81 . 1 1 9 9 SER HA H 1 4.098 0.05 . 1 . . . . 8 S HA . 15747 1 82 . 1 1 9 9 SER HB2 H 1 3.986 0.05 . 1 . . . . 8 S HB1 . 15747 1 83 . 1 1 9 9 SER HB3 H 1 3.921 0.05 . 2 . . . . 8 S HB2 . 15747 1 84 . 1 1 9 9 SER CB C 13 62.866 0.5 . 1 . . . . 8 S CB . 15747 1 85 . 1 1 10 10 ALA H H 1 7.852 0.05 . 1 . . . . 9 A HN . 15747 1 86 . 1 1 10 10 ALA HA H 1 4.243 0.05 . 1 . . . . 9 A HA . 15747 1 87 . 1 1 10 10 ALA HB1 H 1 1.546 0.05 . 1 . . . . 9 A HB . 15747 1 88 . 1 1 10 10 ALA HB2 H 1 1.546 0.05 . 1 . . . . 9 A HB . 15747 1 89 . 1 1 10 10 ALA HB3 H 1 1.546 0.05 . 1 . . . . 9 A HB . 15747 1 90 . 1 1 10 10 ALA CA C 13 53.997 0.5 . 1 . . . . 9 A CA . 15747 1 91 . 1 1 10 10 ALA CB C 13 18.151 0.5 . 1 . . . . 9 A CB . 15747 1 92 . 1 1 11 11 GLU H H 1 7.938 0.05 . 1 . . . . 10 E HN . 15747 1 93 . 1 1 11 11 GLU HA H 1 4.435 0.05 . 1 . . . . 10 E HA . 15747 1 94 . 1 1 11 11 GLU HB2 H 1 2.189 0.05 . 1 . . . . 10 E HB1 . 15747 1 95 . 1 1 11 11 GLU HB3 H 1 1.918 0.05 . 2 . . . . 10 E HB2 . 15747 1 96 . 1 1 11 11 GLU HG2 H 1 2.412 0.05 . 2 . . . . 10 E HG . 15747 1 97 . 1 1 11 11 GLU HG3 H 1 2.412 0.05 . 2 . . . . 10 E HG . 15747 1 98 . 1 1 11 11 GLU CB C 13 28.547 0.5 . 1 . . . . 10 E CB . 15747 1 99 . 1 1 11 11 GLU CG C 13 32.671 0.5 . 1 . . . . 10 E CG . 15747 1 100 . 1 1 12 12 LEU H H 1 7.843 0.05 . 1 . . . . 11 L HN . 15747 1 101 . 1 1 12 12 LEU HA H 1 3.993 0.05 . 1 . . . . 11 L HA . 15747 1 102 . 1 1 12 12 LEU HB2 H 1 1.821 0.05 . 2 . . . . 11 L HB . 15747 1 103 . 1 1 12 12 LEU HB3 H 1 1.821 0.05 . 2 . . . . 11 L HB . 15747 1 104 . 1 1 12 12 LEU HD11 H 1 0.925 0.05 . 2 . . . . 11 L HD1 . 15747 1 105 . 1 1 12 12 LEU HD12 H 1 0.925 0.05 . 2 . . . . 11 L HD1 . 15747 1 106 . 1 1 12 12 LEU HD13 H 1 0.925 0.05 . 2 . . . . 11 L HD1 . 15747 1 107 . 1 1 12 12 LEU HD21 H 1 0.838 0.05 . 2 . . . . 11 L HD2 . 15747 1 108 . 1 1 12 12 LEU HD22 H 1 0.838 0.05 . 2 . . . . 11 L HD2 . 15747 1 109 . 1 1 12 12 LEU HD23 H 1 0.838 0.05 . 2 . . . . 11 L HD2 . 15747 1 110 . 1 1 12 12 LEU HG H 1 1.548 0.05 . 1 . . . . 11 L HG . 15747 1 111 . 1 1 12 12 LEU CA C 13 57.197 0.5 . 1 . . . . 11 L CA . 15747 1 112 . 1 1 12 12 LEU CD1 C 13 25.498 0.5 . 2 . . . . 11 L CD1 . 15747 1 113 . 1 1 12 12 LEU CD2 C 13 23.516 0.5 . 2 . . . . 11 L CD2 . 15747 1 114 . 1 1 13 13 PHE H H 1 7.997 0.05 . 1 . . . . 12 F HN . 15747 1 115 . 1 1 13 13 PHE HA H 1 4.419 0.05 . 1 . . . . 12 F HA . 15747 1 116 . 1 1 13 13 PHE HB2 H 1 3.140 0.05 . 1 . . . . 12 F HB1 . 15747 1 117 . 1 1 13 13 PHE HB3 H 1 3.118 0.05 . 2 . . . . 12 F HB2 . 15747 1 118 . 1 1 13 13 PHE HD1 H 1 7.205 0.05 . 3 . . . . 12 F HD1 . 15747 1 119 . 1 1 13 13 PHE HD2 H 1 7.188 0.05 . 3 . . . . 12 F HD2 . 15747 1 120 . 1 1 13 13 PHE HE1 H 1 7.257 0.05 . 3 . . . . 12 F HE . 15747 1 121 . 1 1 13 13 PHE HE2 H 1 7.257 0.05 . 3 . . . . 12 F HE . 15747 1 122 . 1 1 13 13 PHE CA C 13 56.191 0.5 . 1 . . . . 12 F CA . 15747 1 123 . 1 1 13 13 PHE CD1 C 13 131.837 0.5 . 3 . . . . 12 F CD# . 15747 1 124 . 1 1 13 13 PHE CD2 C 13 131.837 0.5 . 3 . . . . 12 F CD# . 15747 1 125 . 1 1 13 13 PHE CE1 C 13 131.249 0.5 . 3 . . . . 12 F CE# . 15747 1 126 . 1 1 13 13 PHE CE2 C 13 131.249 0.5 . 3 . . . . 12 F CE# . 15747 1 127 . 1 1 13 13 PHE CZ C 13 129.762 0.5 . 1 . . . . 12 F CZ . 15747 1 128 . 1 1 14 14 HIS H H 1 7.729 0.05 . 1 . . . . 13 H HN . 15747 1 129 . 1 1 14 14 HIS HA H 1 4.514 0.05 . 1 . . . . 13 H HA . 15747 1 130 . 1 1 14 14 HIS HB2 H 1 3.337 0.05 . 1 . . . . 13 H HB1 . 15747 1 131 . 1 1 14 14 HIS HB3 H 1 3.166 0.05 . 2 . . . . 13 H HB2 . 15747 1 132 . 1 1 14 14 HIS HD1 H 1 8.699 0.05 . 1 . . . . 13 H HD1 . 15747 1 133 . 1 1 14 14 HIS HD2 H 1 7.375 0.05 . 1 . . . . 13 H HD2 . 15747 1 134 . 1 1 14 14 HIS HE1 H 1 8.618 0.05 . 1 . . . . 13 H HE1 . 15747 1 135 . 1 1 14 14 HIS CB C 13 28.299 0.5 . 1 . . . . 13 H CB . 15747 1 136 . 1 1 14 14 HIS CE1 C 13 137.088 0.5 . 1 . . . . 13 H CE1 . 15747 1 137 . 1 1 15 15 LEU H H 1 8.282 0.05 . 1 . . . . 14 L HN . 15747 1 138 . 1 1 15 15 LEU HA H 1 4.260 0.05 . 1 . . . . 14 L HA . 15747 1 139 . 1 1 15 15 LEU HB2 H 1 1.881 0.05 . 2 . . . . 14 L HB . 15747 1 140 . 1 1 15 15 LEU HB3 H 1 1.881 0.05 . 2 . . . . 14 L HB . 15747 1 141 . 1 1 15 15 LEU HD11 H 1 0.946 0.05 . 2 . . . . 14 L HD1 . 15747 1 142 . 1 1 15 15 LEU HD12 H 1 0.946 0.05 . 2 . . . . 14 L HD1 . 15747 1 143 . 1 1 15 15 LEU HD13 H 1 0.946 0.05 . 2 . . . . 14 L HD1 . 15747 1 144 . 1 1 15 15 LEU HD21 H 1 0.875 0.05 . 2 . . . . 14 L HD2 . 15747 1 145 . 1 1 15 15 LEU HD22 H 1 0.875 0.05 . 2 . . . . 14 L HD2 . 15747 1 146 . 1 1 15 15 LEU HD23 H 1 0.875 0.05 . 2 . . . . 14 L HD2 . 15747 1 147 . 1 1 15 15 LEU HG H 1 1.709 0.05 . 1 . . . . 14 L HG . 15747 1 148 . 1 1 15 15 LEU CA C 13 57.746 0.5 . 1 . . . . 14 L CA . 15747 1 149 . 1 1 15 15 LEU CD2 C 13 23.308 0.5 . 2 . . . . 14 L CD2 . 15747 1 150 . 1 1 16 16 SER H H 1 7.789 0.05 . 1 . . . . 15 S HN . 15747 1 151 . 1 1 16 16 SER HA H 1 4.130 0.05 . 1 . . . . 15 S HA . 15747 1 152 . 1 1 16 16 SER HB2 H 1 3.947 0.05 . 2 . . . . 15 S HB . 15747 1 153 . 1 1 16 16 SER HB3 H 1 3.947 0.05 . 2 . . . . 15 S HB . 15747 1 154 . 1 1 16 16 SER CA C 13 61.040 0.5 . 1 . . . . 15 S CA . 15747 1 155 . 1 1 17 17 GLY H H 1 8.502 0.05 . 1 . . . . 16 G HN . 15747 1 156 . 1 1 17 17 GLY HA2 H 1 4.071 0.05 . 1 . . . . 16 G HA1 . 15747 1 157 . 1 1 17 17 GLY HA3 H 1 3.955 0.05 . 2 . . . . 16 G HA2 . 15747 1 158 . 1 1 17 17 GLY CA C 13 46.125 0.5 . 1 . . . . 16 G CA . 15747 1 159 . 1 1 18 18 ILE H H 1 7.923 0.05 . 1 . . . . 17 I HN . 15747 1 160 . 1 1 18 18 ILE HA H 1 3.933 0.05 . 1 . . . . 17 I HA . 15747 1 161 . 1 1 18 18 ILE HB H 1 2.040 0.05 . 1 . . . . 17 I HB . 15747 1 162 . 1 1 18 18 ILE HD11 H 1 0.891 0.05 . 1 . . . . 17 I HD1 . 15747 1 163 . 1 1 18 18 ILE HD12 H 1 0.891 0.05 . 1 . . . . 17 I HD1 . 15747 1 164 . 1 1 18 18 ILE HD13 H 1 0.891 0.05 . 1 . . . . 17 I HD1 . 15747 1 165 . 1 1 18 18 ILE HG12 H 1 1.646 0.05 . 1 . . . . 17 I HG11 . 15747 1 166 . 1 1 18 18 ILE HG13 H 1 1.272 0.05 . 2 . . . . 17 I HG12 . 15747 1 167 . 1 1 18 18 ILE HG21 H 1 0.959 0.05 . 1 . . . . 17 I HG2 . 15747 1 168 . 1 1 18 18 ILE HG22 H 1 0.959 0.05 . 1 . . . . 17 I HG2 . 15747 1 169 . 1 1 18 18 ILE HG23 H 1 0.959 0.05 . 1 . . . . 17 I HG2 . 15747 1 170 . 1 1 18 18 ILE CA C 13 63.494 0.5 . 1 . . . . 17 I CA . 15747 1 171 . 1 1 18 18 ILE CB C 13 37.430 0.5 . 1 . . . . 17 I CB . 15747 1 172 . 1 1 18 18 ILE CD1 C 13 12.882 0.5 . 1 . . . . 17 I CD1 . 15747 1 173 . 1 1 18 18 ILE CG1 C 13 28.506 0.5 . 1 . . . . 17 I CG1 . 15747 1 174 . 1 1 18 18 ILE CG2 C 13 17.342 0.5 . 1 . . . . 17 I CG2 . 15747 1 175 . 1 1 19 19 MET H H 1 8.379 0.05 . 1 . . . . 18 M HN . 15747 1 176 . 1 1 19 19 MET HA H 1 4.190 0.05 . 1 . . . . 18 M HA . 15747 1 177 . 1 1 19 19 MET HB2 H 1 2.164 0.05 . 1 . . . . 18 M HB1 . 15747 1 178 . 1 1 19 19 MET HB3 H 1 2.101 0.05 . 2 . . . . 18 M HB2 . 15747 1 179 . 1 1 19 19 MET HG2 H 1 2.710 0.05 . 1 . . . . 18 M HG1 . 15747 1 180 . 1 1 19 19 MET HG3 H 1 2.557 0.05 . 2 . . . . 18 M HG2 . 15747 1 181 . 1 1 19 19 MET CA C 13 58.093 0.5 . 1 . . . . 18 M CA . 15747 1 182 . 1 1 19 19 MET CB C 13 31.047 0.5 . 1 . . . . 18 M CB . 15747 1 183 . 1 1 19 19 MET CG C 13 32.278 0.5 . 1 . . . . 18 M CG . 15747 1 184 . 1 1 20 20 ALA H H 1 7.947 0.05 . 1 . . . . 19 A HN . 15747 1 185 . 1 1 20 20 ALA HA H 1 4.142 0.05 . 1 . . . . 19 A HA . 15747 1 186 . 1 1 20 20 ALA HB1 H 1 1.505 0.05 . 1 . . . . 19 A HB . 15747 1 187 . 1 1 20 20 ALA HB2 H 1 1.505 0.05 . 1 . . . . 19 A HB . 15747 1 188 . 1 1 20 20 ALA HB3 H 1 1.505 0.05 . 1 . . . . 19 A HB . 15747 1 189 . 1 1 20 20 ALA CA C 13 54.412 0.5 . 1 . . . . 19 A CA . 15747 1 190 . 1 1 20 20 ALA CB C 13 17.646 0.5 . 1 . . . . 19 A CB . 15747 1 191 . 1 1 21 21 LEU H H 1 7.629 0.05 . 1 . . . . 20 L HN . 15747 1 192 . 1 1 21 21 LEU HA H 1 4.158 0.05 . 1 . . . . 20 L HA . 15747 1 193 . 1 1 21 21 LEU HB2 H 1 1.766 0.05 . 1 . . . . 20 L HB1 . 15747 1 194 . 1 1 21 21 LEU HB3 H 1 1.727 0.05 . 2 . . . . 20 L HB2 . 15747 1 195 . 1 1 21 21 LEU HD11 H 1 0.936 0.05 . 2 . . . . 20 L HD1 . 15747 1 196 . 1 1 21 21 LEU HD12 H 1 0.936 0.05 . 2 . . . . 20 L HD1 . 15747 1 197 . 1 1 21 21 LEU HD13 H 1 0.936 0.05 . 2 . . . . 20 L HD1 . 15747 1 198 . 1 1 21 21 LEU HD21 H 1 0.900 0.05 . 2 . . . . 20 L HD2 . 15747 1 199 . 1 1 21 21 LEU HD22 H 1 0.900 0.05 . 2 . . . . 20 L HD2 . 15747 1 200 . 1 1 21 21 LEU HD23 H 1 0.900 0.05 . 2 . . . . 20 L HD2 . 15747 1 201 . 1 1 21 21 LEU HG H 1 1.929 0.05 . 1 . . . . 20 L HG . 15747 1 202 . 1 1 21 21 LEU CA C 13 57.253 0.5 . 1 . . . . 20 L CA . 15747 1 203 . 1 1 21 21 LEU CB C 13 41.590 0.5 . 1 . . . . 20 L CB . 15747 1 204 . 1 1 21 21 LEU CD1 C 13 24.668 0.5 . 2 . . . . 20 L CD1 . 15747 1 205 . 1 1 21 21 LEU CD2 C 13 23.855 0.5 . 2 . . . . 20 L CD2 . 15747 1 206 . 1 1 21 21 LEU CG C 13 28.577 0.5 . 1 . . . . 20 L CG . 15747 1 207 . 1 1 22 22 ILE H H 1 8.066 0.05 . 1 . . . . 21 I HN . 15747 1 208 . 1 1 22 22 ILE HA H 1 3.762 0.05 . 1 . . . . 21 I HA . 15747 1 209 . 1 1 22 22 ILE HB H 1 2.003 0.05 . 1 . . . . 21 I HB . 15747 1 210 . 1 1 22 22 ILE HD11 H 1 0.854 0.05 . 1 . . . . 21 I HD1 . 15747 1 211 . 1 1 22 22 ILE HD12 H 1 0.854 0.05 . 1 . . . . 21 I HD1 . 15747 1 212 . 1 1 22 22 ILE HD13 H 1 0.854 0.05 . 1 . . . . 21 I HD1 . 15747 1 213 . 1 1 22 22 ILE HG12 H 1 1.802 0.05 . 1 . . . . 21 I HG11 . 15747 1 214 . 1 1 22 22 ILE HG13 H 1 1.115 0.05 . 2 . . . . 21 I HG12 . 15747 1 215 . 1 1 22 22 ILE HG21 H 1 0.905 0.05 . 1 . . . . 21 I HG2 . 15747 1 216 . 1 1 22 22 ILE HG22 H 1 0.905 0.05 . 1 . . . . 21 I HG2 . 15747 1 217 . 1 1 22 22 ILE HG23 H 1 0.905 0.05 . 1 . . . . 21 I HG2 . 15747 1 218 . 1 1 22 22 ILE CA C 13 64.195 0.5 . 1 . . . . 21 I CA . 15747 1 219 . 1 1 22 22 ILE CB C 13 37.651 0.5 . 1 . . . . 21 I CB . 15747 1 220 . 1 1 22 22 ILE CD1 C 13 13.238 0.5 . 1 . . . . 21 I CD1 . 15747 1 221 . 1 1 22 22 ILE CG1 C 13 28.364 0.5 . 1 . . . . 21 I CG1 . 15747 1 222 . 1 1 22 22 ILE CG2 C 13 17.107 0.5 . 1 . . . . 21 I CG2 . 15747 1 223 . 1 1 23 23 ALA H H 1 8.286 0.05 . 1 . . . . 22 A HN . 15747 1 224 . 1 1 23 23 ALA HA H 1 4.116 0.05 . 1 . . . . 22 A HA . 15747 1 225 . 1 1 23 23 ALA HB1 H 1 1.494 0.05 . 1 . . . . 22 A HB . 15747 1 226 . 1 1 23 23 ALA HB2 H 1 1.494 0.05 . 1 . . . . 22 A HB . 15747 1 227 . 1 1 23 23 ALA HB3 H 1 1.494 0.05 . 1 . . . . 22 A HB . 15747 1 228 . 1 1 23 23 ALA CA C 13 54.158 0.5 . 1 . . . . 22 A CA . 15747 1 229 . 1 1 23 23 ALA CB C 13 18.189 0.5 . 1 . . . . 22 A CB . 15747 1 230 . 1 1 24 24 SER H H 1 7.839 0.05 . 1 . . . . 23 S HN . 15747 1 231 . 1 1 24 24 SER HA H 1 4.332 0.05 . 1 . . . . 23 S HA . 15747 1 232 . 1 1 24 24 SER HB2 H 1 4.019 0.05 . 1 . . . . 23 S HB1 . 15747 1 233 . 1 1 24 24 SER HB3 H 1 3.998 0.05 . 2 . . . . 23 S HB2 . 15747 1 234 . 1 1 24 24 SER CA C 13 59.964 0.5 . 1 . . . . 23 S CA . 15747 1 235 . 1 1 24 24 SER CB C 13 62.414 0.5 . 1 . . . . 23 S CB . 15747 1 236 . 1 1 25 25 GLY H H 1 8.059 0.05 . 1 . . . . 24 G HN . 15747 1 237 . 1 1 25 25 GLY HA2 H 1 4.005 0.05 . 1 . . . . 24 G HA1 . 15747 1 238 . 1 1 25 25 GLY HA3 H 1 3.932 0.05 . 2 . . . . 24 G HA2 . 15747 1 239 . 1 1 25 25 GLY CA C 13 45.582 0.5 . 1 . . . . 24 G CA . 15747 1 240 . 1 1 26 26 VAL H H 1 7.791 0.05 . 1 . . . . 25 V HN . 15747 1 241 . 1 1 26 26 VAL HA H 1 4.028 0.05 . 1 . . . . 25 V HA . 15747 1 242 . 1 1 26 26 VAL HB H 1 2.177 0.05 . 1 . . . . 25 V HB . 15747 1 243 . 1 1 26 26 VAL HG11 H 1 0.980 0.05 . 2 . . . . 25 V HG1 . 15747 1 244 . 1 1 26 26 VAL HG12 H 1 0.980 0.05 . 2 . . . . 25 V HG1 . 15747 1 245 . 1 1 26 26 VAL HG13 H 1 0.980 0.05 . 2 . . . . 25 V HG1 . 15747 1 246 . 1 1 26 26 VAL HG21 H 1 0.940 0.05 . 2 . . . . 25 V HG2 . 15747 1 247 . 1 1 26 26 VAL HG22 H 1 0.940 0.05 . 2 . . . . 25 V HG2 . 15747 1 248 . 1 1 26 26 VAL HG23 H 1 0.940 0.05 . 2 . . . . 25 V HG2 . 15747 1 249 . 1 1 26 26 VAL CA C 13 63.240 0.5 . 1 . . . . 25 V CA . 15747 1 250 . 1 1 26 26 VAL CB C 13 32.014 0.5 . 1 . . . . 25 V CB . 15747 1 251 . 1 1 26 26 VAL CG1 C 13 20.891 0.5 . 2 . . . . 25 V CG1 . 15747 1 252 . 1 1 26 26 VAL CG2 C 13 21.055 0.5 . 2 . . . . 25 V CG2 . 15747 1 253 . 1 1 27 27 VAL H H 1 7.811 0.05 . 1 . . . . 26 V HN . 15747 1 254 . 1 1 27 27 VAL HA H 1 4.061 0.05 . 1 . . . . 26 V HA . 15747 1 255 . 1 1 27 27 VAL HB H 1 2.137 0.05 . 1 . . . . 26 V HB . 15747 1 256 . 1 1 27 27 VAL HG11 H 1 0.951 0.05 . 2 . . . . 26 V HG1 . 15747 1 257 . 1 1 27 27 VAL HG12 H 1 0.951 0.05 . 2 . . . . 26 V HG1 . 15747 1 258 . 1 1 27 27 VAL HG13 H 1 0.951 0.05 . 2 . . . . 26 V HG1 . 15747 1 259 . 1 1 27 27 VAL HG21 H 1 0.938 0.05 . 2 . . . . 26 V HG2 . 15747 1 260 . 1 1 27 27 VAL HG22 H 1 0.938 0.05 . 2 . . . . 26 V HG2 . 15747 1 261 . 1 1 27 27 VAL HG23 H 1 0.938 0.05 . 2 . . . . 26 V HG2 . 15747 1 262 . 1 1 27 27 VAL CA C 13 62.455 0.5 . 1 . . . . 26 V CA . 15747 1 263 . 1 1 27 27 VAL CB C 13 32.009 0.5 . 1 . . . . 26 V CB . 15747 1 264 . 1 1 27 27 VAL CG2 C 13 21.055 0.5 . 2 . . . . 26 V CG2 . 15747 1 265 . 1 1 28 28 MET H H 1 8.111 0.05 . 1 . . . . 27 M HN . 15747 1 266 . 1 1 28 28 MET HA H 1 4.478 0.05 . 1 . . . . 27 M HA . 15747 1 267 . 1 1 28 28 MET HB2 H 1 2.093 0.05 . 1 . . . . 27 M HB1 . 15747 1 268 . 1 1 28 28 MET HB3 H 1 2.032 0.05 . 2 . . . . 27 M HB2 . 15747 1 269 . 1 1 28 28 MET HG2 H 1 2.581 0.05 . 1 . . . . 27 M HG1 . 15747 1 270 . 1 1 28 28 MET HG3 H 1 2.514 0.05 . 2 . . . . 27 M HG2 . 15747 1 271 . 1 1 28 28 MET CA C 13 54.779 0.5 . 1 . . . . 27 M CA . 15747 1 272 . 1 1 28 28 MET CB C 13 32.677 0.5 . 1 . . . . 27 M CB . 15747 1 273 . 1 1 28 28 MET CG C 13 31.800 0.5 . 1 . . . . 27 M CG . 15747 1 274 . 1 1 29 29 ARG H H 1 8.122 0.05 . 1 . . . . 28 R HN . 15747 1 275 . 1 1 29 29 ARG HA H 1 4.534 0.05 . 1 . . . . 28 R HA . 15747 1 276 . 1 1 29 29 ARG HB2 H 1 1.847 0.05 . 1 . . . . 28 R HB1 . 15747 1 277 . 1 1 29 29 ARG HB3 H 1 1.764 0.05 . 2 . . . . 28 R HB2 . 15747 1 278 . 1 1 29 29 ARG HD2 H 1 3.219 0.05 . 1 . . . . 28 R HD1 . 15747 1 279 . 1 1 29 29 ARG HD3 H 1 3.201 0.05 . 2 . . . . 28 R HD2 . 15747 1 280 . 1 1 29 29 ARG HE H 1 7.454 0.05 . 1 . . . . 28 R HE . 15747 1 281 . 1 1 29 29 ARG HG2 H 1 1.679 0.05 . 2 . . . . 28 R HG . 15747 1 282 . 1 1 29 29 ARG HG3 H 1 1.679 0.05 . 2 . . . . 28 R HG . 15747 1 283 . 1 1 29 29 ARG CA C 13 53.784 0.5 . 1 . . . . 28 R CA . 15747 1 284 . 1 1 29 29 ARG CB C 13 29.643 0.5 . 1 . . . . 28 R CB . 15747 1 285 . 1 1 29 29 ARG CD C 13 43.068 0.5 . 1 . . . . 28 R CD . 15747 1 286 . 1 1 29 29 ARG CG C 13 26.624 0.5 . 1 . . . . 28 R CG . 15747 1 287 . 1 1 30 30 PRO HA H 1 4.422 0.05 . 1 . . . . 29 P HA . 15747 1 288 . 1 1 30 30 PRO HB2 H 1 2.297 0.05 . 1 . . . . 29 P HB1 . 15747 1 289 . 1 1 30 30 PRO HB3 H 1 1.885 0.05 . 2 . . . . 29 P HB2 . 15747 1 290 . 1 1 30 30 PRO HD2 H 1 3.789 0.05 . 1 . . . . 29 P HD1 . 15747 1 291 . 1 1 30 30 PRO HD3 H 1 3.634 0.05 . 2 . . . . 29 P HD2 . 15747 1 292 . 1 1 30 30 PRO HG2 H 1 2.034 0.05 . 1 . . . . 29 P HG1 . 15747 1 293 . 1 1 30 30 PRO HG3 H 1 1.992 0.05 . 2 . . . . 29 P HG2 . 15747 1 294 . 1 1 30 30 PRO CA C 13 62.686 0.5 . 1 . . . . 29 P CA . 15747 1 295 . 1 1 30 30 PRO CB C 13 31.694 0.5 . 1 . . . . 29 P CB . 15747 1 296 . 1 1 30 30 PRO CD C 13 50.130 0.5 . 1 . . . . 29 P CD . 15747 1 297 . 1 1 30 30 PRO CG C 13 27.027 0.5 . 1 . . . . 29 P CG . 15747 1 298 . 1 1 31 31 LYS H H 1 8.463 0.05 . 1 . . . . 30 K HN . 15747 1 299 . 1 1 31 31 LYS HA H 1 4.273 0.05 . 1 . . . . 30 K HA . 15747 1 300 . 1 1 31 31 LYS HB2 H 1 1.820 0.05 . 1 . . . . 30 K HB1 . 15747 1 301 . 1 1 31 31 LYS HB3 H 1 1.754 0.05 . 2 . . . . 30 K HB2 . 15747 1 302 . 1 1 31 31 LYS HD2 H 1 1.682 0.05 . 2 . . . . 30 K HD . 15747 1 303 . 1 1 31 31 LYS HD3 H 1 1.682 0.05 . 2 . . . . 30 K HD . 15747 1 304 . 1 1 31 31 LYS HE2 H 1 2.994 0.05 . 2 . . . . 30 K HE . 15747 1 305 . 1 1 31 31 LYS HE3 H 1 2.994 0.05 . 2 . . . . 30 K HE . 15747 1 306 . 1 1 31 31 LYS HG2 H 1 1.469 0.05 . 1 . . . . 30 K HG1 . 15747 1 307 . 1 1 31 31 LYS HG3 H 1 1.429 0.05 . 2 . . . . 30 K HG2 . 15747 1 308 . 1 1 31 31 LYS HZ1 H 1 7.559 0.05 . 1 . . . . 30 K HZ . 15747 1 309 . 1 1 31 31 LYS HZ2 H 1 7.559 0.05 . 1 . . . . 30 K HZ . 15747 1 310 . 1 1 31 31 LYS HZ3 H 1 7.559 0.05 . 1 . . . . 30 K HZ . 15747 1 311 . 1 1 31 31 LYS CA C 13 55.725 0.5 . 1 . . . . 30 K CA . 15747 1 312 . 1 1 31 31 LYS CB C 13 32.692 0.5 . 1 . . . . 30 K CB . 15747 1 313 . 1 1 31 31 LYS CD C 13 28.657 0.5 . 1 . . . . 30 K CD . 15747 1 314 . 1 1 31 31 LYS CE C 13 41.697 0.5 . 1 . . . . 30 K CE . 15747 1 315 . 1 1 31 31 LYS CG C 13 24.309 0.5 . 1 . . . . 30 K CG . 15747 1 316 . 1 1 32 32 LYS H H 1 8.301 0.05 . 1 . . . . 31 K HN . 15747 1 317 . 1 1 32 32 LYS HA H 1 4.266 0.05 . 1 . . . . 31 K HA . 15747 1 318 . 1 1 32 32 LYS HB2 H 1 1.819 0.05 . 1 . . . . 31 K HB1 . 15747 1 319 . 1 1 32 32 LYS HB3 H 1 1.750 0.05 . 2 . . . . 31 K HB2 . 15747 1 320 . 1 1 32 32 LYS HD2 H 1 1.678 0.05 . 2 . . . . 31 K HD . 15747 1 321 . 1 1 32 32 LYS HD3 H 1 1.678 0.05 . 2 . . . . 31 K HD . 15747 1 322 . 1 1 32 32 LYS HE2 H 1 2.977 0.05 . 2 . . . . 31 K HE . 15747 1 323 . 1 1 32 32 LYS HE3 H 1 2.977 0.05 . 2 . . . . 31 K HE . 15747 1 324 . 1 1 32 32 LYS HG2 H 1 1.452 0.05 . 1 . . . . 31 K HG1 . 15747 1 325 . 1 1 32 32 LYS HG3 H 1 1.404 0.05 . 2 . . . . 31 K HG2 . 15747 1 326 . 1 1 32 32 LYS HZ1 H 1 7.559 0.05 . 1 . . . . 31 K HZ . 15747 1 327 . 1 1 32 32 LYS HZ2 H 1 7.559 0.05 . 1 . . . . 31 K HZ . 15747 1 328 . 1 1 32 32 LYS HZ3 H 1 7.559 0.05 . 1 . . . . 31 K HZ . 15747 1 329 . 1 1 32 32 LYS CA C 13 55.725 0.5 . 1 . . . . 31 K CA . 15747 1 330 . 1 1 32 32 LYS CB C 13 32.692 0.5 . 1 . . . . 31 K CB . 15747 1 331 . 1 1 32 32 LYS CD C 13 28.657 0.5 . 1 . . . . 31 K CD . 15747 1 332 . 1 1 32 32 LYS CE C 13 41.702 0.5 . 1 . . . . 31 K CE . 15747 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 39 15747 1 1 41 15747 1 stop_ save_