data_7245 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 7245 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Structure-function study of TM VII of NHE1 isoform of Na+/H+ exchanger.' 'Structure analysis' ; The entires making up this deposition were used to determine the structure of the 7th transmembrane segment of the mammalian Na+/H+ exchanger, isoform 1 in DPC micelles. ; 7245 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7245 _Entry.Title ; Structural and Functional Characterization of TM VII of the NHE1 Isoform of the Na+/H+ Exchanger ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-07-25 _Entry.Accession_date 2006-07-26 _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 Jan Rainey . K. . 7245 2 Jie Ding . . . 7245 3 Carolyn Xu . . . 7245 4 Larry Fliegel . . . 7245 5 Brian Sykes . D. . 7245 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7245 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 69 7245 '15N chemical shifts' 6 7245 '1H chemical shifts' 226 7245 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-07-16 2006-07-25 update BMRB 'complete entry citation' 7245 1 . . 2006-08-12 2006-07-25 original author 'original release' 7245 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7245 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16861220 _Citation.Full_citation . _Citation.Title ; Structural and functional characterization of transmembrane segment VII of 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 281 _Citation.Journal_issue 40 _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 29817 _Citation.Page_last 29829 _Citation.Year 2006 _Citation.Details 'The first and second authors contributed equally to this publication.' 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 Jie Ding . . . 7245 1 2 Jan Rainey . K. . 7245 1 3 Carolyn Xu . . . 7245 1 4 Brian Sykes . D. . 7245 1 5 Larry Fliegel . . . 7245 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DPC micelle' 7245 1 'Membrane protein' 7245 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7245 _Assembly.ID 1 _Assembly.Name 'TM VII of Na+/H+ exchanger' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _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 protein 7245 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 'TM VII of Na+/H+ exchanger' 1 $TM_VII_peptide . . yes native no no . . . 7245 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TM_VII_peptide _Entity.Sf_category entity _Entity.Sf_framecode TM_VII_peptide _Entity.Entry_ID 7245 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'TM VII of Na+/H+ exchanger' _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 ; HINELLHILVFGESLLNDAV TVVLYKKX ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 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 BMRB 19484 . entity . . . . . 96.30 57 100.00 100.00 1.07e-07 . . . . 7245 1 2 no PDB 2HTG . "Structural And Functional Characterization Of Tm Vii Of The Nhe1 Isoform Of The Na+H+ EXCHANGER" . . . . . 96.30 28 100.00 100.00 1.43e-07 . . . . 7245 1 3 no PDB 2MDF . "Nmr Structure Of A Two-transmembrane Segment Tm Vi-vii Of Nhe1" . . . . . 96.30 57 100.00 100.00 1.07e-07 . . . . 7245 1 4 no DBJ BAE02258 . "unnamed protein product [Macaca fascicularis]" . . . . . 85.19 315 100.00 100.00 6.94e-05 . . . . 7245 1 5 no DBJ BAE29332 . "unnamed protein product [Mus musculus]" . . . . . 92.59 820 100.00 100.00 3.80e-06 . . . . 7245 1 6 no DBJ BAE32882 . "unnamed protein product [Mus musculus]" . . . . . 92.59 820 100.00 100.00 3.76e-06 . . . . 7245 1 7 no DBJ BAE38221 . "unnamed protein product [Mus musculus]" . . . . . 92.59 549 100.00 100.00 1.09e-05 . . . . 7245 1 8 no DBJ BAE75800 . "NHE1 [Takifugu obscurus]" . . . . . 92.59 730 100.00 100.00 6.00e-06 . . . . 7245 1 9 no EMBL CAA42558 . "Na(+)/H(+) exchanger [Oryctolagus cuniculus]" . . . . . 92.59 816 100.00 100.00 6.01e-06 . . . . 7245 1 10 no EMBL CAA43721 . "Na(+)/H(+) exchanger [Oryctolagus cuniculus]" . . . . . 92.59 816 100.00 100.00 5.84e-06 . . . . 7245 1 11 no EMBL CAA48771 . "Na/H exchanger [Cricetulus griseus]" . . . . . 92.59 822 100.00 100.00 3.77e-06 . . . . 7245 1 12 no EMBL CAA69925 . "Na+/H+ antiporter [Xenopus laevis]" . . . . . 92.59 781 100.00 100.00 8.04e-06 . . . . 7245 1 13 no EMBL CAB45232 . "sodium hydrogen exchanger [Cyprinus carpio]" . . . . . 92.59 698 100.00 100.00 8.24e-06 . . . . 7245 1 14 no GB AAA31092 . "Na+-H+ exchanger [Sus scrofa]" . . . . . 92.59 818 100.00 100.00 3.83e-06 . . . . 7245 1 15 no GB AAA91483 . "Na+/H+ antiporter protein [Bos taurus]" . . . . . 92.59 817 100.00 100.00 2.44e-06 . . . . 7245 1 16 no GB AAA92976 . "Na+/H+ exchanger [Mus musculus]" . . . . . 92.59 820 100.00 100.00 3.80e-06 . . . . 7245 1 17 no GB AAA98479 . "sodium-hydrogen exchange protein-isoform 1 [Rattus norvegicus]" . . . . . 92.59 820 100.00 100.00 3.76e-06 . . . . 7245 1 18 no GB AAB20633 . "Na(+)-H+ exchanger [Sus scrofa]" . . . . . 92.59 818 100.00 100.00 3.76e-06 . . . . 7245 1 19 no REF NP_001007104 . "sodium/hydrogen exchanger 1 [Sus scrofa]" . . . . . 92.59 818 100.00 100.00 3.76e-06 . . . . 7245 1 20 no REF NP_001038108 . "sodium/hydrogen exchanger 1 precursor [Gallus gallus]" . . . . . 92.59 803 100.00 100.00 3.27e-06 . . . . 7245 1 21 no REF NP_001081553 . "solute carrier family 9, subfamily A (NHE1, cation proton antiporter 1), member 1 [Xenopus laevis]" . . . . . 92.59 781 100.00 100.00 8.04e-06 . . . . 7245 1 22 no REF NP_001095191 . "sodium/hydrogen exchanger 1 [Oryctolagus cuniculus]" . . . . . 92.59 816 100.00 100.00 6.01e-06 . . . . 7245 1 23 no REF NP_001106952 . "sodium/hydrogen exchanger 1 precursor [Danio rerio]" . . . . . 92.59 653 100.00 100.00 2.69e-05 . . . . 7245 1 24 no SP P19634 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=APNH; AltName: Full=Na(+)/H(+) antiporter, amiloride-sensitive; AltNam" . . . . . 92.59 815 100.00 100.00 3.83e-06 . . . . 7245 1 25 no SP P23791 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 92.59 816 100.00 100.00 6.01e-06 . . . . 7245 1 26 no SP P26431 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 92.59 820 100.00 100.00 3.76e-06 . . . . 7245 1 27 no SP P48761 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 92.59 822 100.00 100.00 3.77e-06 . . . . 7245 1 28 no SP P48762 . "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" . . . . . 92.59 818 100.00 100.00 3.83e-06 . . . . 7245 1 29 no TPG DAA32066 . "TPA: sodium/hydrogen exchanger 1 [Bos taurus]" . . . . . 92.59 818 100.00 100.00 2.77e-06 . . . . 7245 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HIS . 7245 1 2 . ILE . 7245 1 3 . ASN . 7245 1 4 . GLU . 7245 1 5 . LEU . 7245 1 6 . LEU . 7245 1 7 . HIS . 7245 1 8 . ILE . 7245 1 9 . LEU . 7245 1 10 . VAL . 7245 1 11 . PHE . 7245 1 12 . GLY . 7245 1 13 . GLU . 7245 1 14 . SER . 7245 1 15 . LEU . 7245 1 16 . LEU . 7245 1 17 . ASN . 7245 1 18 . ASP . 7245 1 19 . ALA . 7245 1 20 . VAL . 7245 1 21 . THR . 7245 1 22 . VAL . 7245 1 23 . VAL . 7245 1 24 . LEU . 7245 1 25 . TYR . 7245 1 26 . LYS . 7245 1 27 . LYS . 7245 1 28 . NH2 . 7245 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . HIS 1 1 7245 1 . ILE 2 2 7245 1 . ASN 3 3 7245 1 . GLU 4 4 7245 1 . LEU 5 5 7245 1 . LEU 6 6 7245 1 . HIS 7 7 7245 1 . ILE 8 8 7245 1 . LEU 9 9 7245 1 . VAL 10 10 7245 1 . PHE 11 11 7245 1 . GLY 12 12 7245 1 . GLU 13 13 7245 1 . SER 14 14 7245 1 . LEU 15 15 7245 1 . LEU 16 16 7245 1 . ASN 17 17 7245 1 . ASP 18 18 7245 1 . ALA 19 19 7245 1 . VAL 20 20 7245 1 . THR 21 21 7245 1 . VAL 22 22 7245 1 . VAL 23 23 7245 1 . LEU 24 24 7245 1 . TYR 25 25 7245 1 . LYS 26 26 7245 1 . LYS 27 27 7245 1 . NH2 28 28 7245 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 7245 _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 $TM_VII_peptide . 9606 organism no 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7245 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 7245 _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 $TM_VII_peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7245 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 7245 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _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 . _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 . _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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 23 15:45:54 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 InChI=1/H3N/h1H3 InChI InChI 1.02b 7245 NH2 N SMILES ACDLabs 10.04 7245 NH2 [NH2] SMILES CACTVS 3.341 7245 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 7245 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 7245 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7245 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 7245 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 7245 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7245 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 7245 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 7245 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 7245 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 . 7245 NH2 2 . SING N HN2 no N 2 . 7245 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7245 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '90% H2O:10% D2O' _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 'TM VII' none . . 1 $TM_VII_peptide . . 1 . . mM . . . . 7245 1 2 DPC [U-2H] . . . . . . 75 . . mM . . . . 7245 1 3 DSS . . . . . . . 1 . . mM . . . . 7245 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7245 _Sample.ID 2 _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 15N labels selectively incorporated at L254, L258, G261, L264, A268, and L273. 90% H2O:10% D2O. ; _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 'TM VII' [15N]-L5,L9,G12,L15,A19,L24 . . 1 $TM_VII_peptide . . 1 . . mM . . . . 7245 2 2 DPC [U-2H] . . . . . . 75 . . mM . . . . 7245 2 3 DSS . . . . . . . 1 . . mM . . . . 7245 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7245 _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 4.8 0.1 pH 7245 1 temperature 303 0.05 K 7245 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz_spectrometer _NMR_spectrometer.Entry_ID 7245 _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_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 7245 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7245 _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 'HSQC (natural abundance)' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $800MHz_spectrometer . . . . . . . . . . . . . . . . 7245 1 2 NOESY no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $800MHz_spectrometer . . . . . . . . . . . . . . . . 7245 1 3 TOCSY no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $800MHz_spectrometer . . . . . . . . . . . . . . . . 7245 1 4 '15N-1H HSQC' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7245 1 5 '15N-edited NOESY-HSQC (at 500 MHz)' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 2 $500MHz_spectrometer . . . . . . . . . . . . . . . . 7245 1 6 '15N-edited TOCSY-HSQC (at 500 MHz)' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 2 $500MHz_spectrometer . . . . . . . . . . . . . . . . 7245 1 stop_ save_ save_HSQC_(natural_abundance) _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HSQC_(natural_abundance) _NMR_spec_expt.Entry_ID 7245 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 'HSQC (natural abundance)' _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 $800MHz_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_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NOESY _NMR_spec_expt.Entry_ID 7245 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 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 $800MHz_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_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode TOCSY _NMR_spec_expt.Entry_ID 7245 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 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 $800MHz_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_15N-1H_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 15N-1H_HSQC _NMR_spec_expt.Entry_ID 7245 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '15N-1H HSQC' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_15N-edited_NOESY-HSQC_(at_500_MHz) _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 15N-edited_NOESY-HSQC_(at_500_MHz) _NMR_spec_expt.Entry_ID 7245 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '15N-edited NOESY-HSQC (at 500 MHz)' _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 2 _NMR_spec_expt.NMR_spectrometer_label $500MHz_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_15N-edited_TOCSY-HSQC_(at_500_MHz) _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 15N-edited_TOCSY-HSQC_(at_500_MHz) _NMR_spec_expt.Entry_ID 7245 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '15N-edited TOCSY-HSQC (at 500 MHz)' _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 2 _NMR_spec_expt.NMR_spectrometer_label $500MHz_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_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7245 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 7245 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 7245 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 7245 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7245 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 isotropic 7245 1 . . 2 $sample_2 isotropic 7245 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 HIS HA H 1 4.38 0.05 . 1 . . . . 1 H HA . 7245 1 2 . 1 1 1 1 HIS HB2 H 1 3.45 0.05 . 1 . . . . 1 H HB2 . 7245 1 3 . 1 1 1 1 HIS HB3 H 1 3.34 0.05 . 1 . . . . 1 H HB3 . 7245 1 4 . 1 1 1 1 HIS HD2 H 1 7.42 0.05 . 1 . . . . 1 H HD2 . 7245 1 5 . 1 1 1 1 HIS HE1 H 1 8.59 0.05 . 1 . . . . 1 H HE1 . 7245 1 6 . 1 1 1 1 HIS CA C 13 56.2 0.6 . 1 . . . . 1 H CA . 7245 1 7 . 1 1 1 1 HIS CB C 13 29.3 0.5 . 1 . . . . 1 H CB . 7245 1 8 . 1 1 1 1 HIS CD2 C 13 120.4 0.5 . 1 . . . . 1 H CD2 . 7245 1 9 . 1 1 1 1 HIS CE1 C 13 137.3 0.5 . 1 . . . . 1 H CE1 . 7245 1 10 . 1 1 2 2 ILE H H 1 8.19 0.05 . 1 . . . . 2 I H . 7245 1 11 . 1 1 2 2 ILE HA H 1 4.10 0.05 . 1 . . . . 2 I HA . 7245 1 12 . 1 1 2 2 ILE HB H 1 1.98 0.05 . 1 . . . . 2 I HB . 7245 1 13 . 1 1 2 2 ILE HG12 H 1 1.56 0.05 . 1 . . . . 2 I HG12 . 7245 1 14 . 1 1 2 2 ILE HG13 H 1 1.30 0.05 . 1 . . . . 2 I HG13 . 7245 1 15 . 1 1 2 2 ILE HG21 H 1 0.96 0.05 . 5 . . . . 2 I HG2 . 7245 1 16 . 1 1 2 2 ILE HG22 H 1 0.96 0.05 . 5 . . . . 2 I HG2 . 7245 1 17 . 1 1 2 2 ILE HG23 H 1 0.96 0.05 . 5 . . . . 2 I HG2 . 7245 1 18 . 1 1 2 2 ILE HD11 H 1 0.91 0.05 . 5 . . . . 2 I HD1 . 7245 1 19 . 1 1 2 2 ILE HD12 H 1 0.91 0.05 . 5 . . . . 2 I HD1 . 7245 1 20 . 1 1 2 2 ILE HD13 H 1 0.91 0.05 . 5 . . . . 2 I HD1 . 7245 1 21 . 1 1 2 2 ILE CA C 13 62.2 0.2 . 1 . . . . 2 I CA . 7245 1 22 . 1 1 2 2 ILE CB C 13 37.9 0.5 . 1 . . . . 2 I CB . 7245 1 23 . 1 1 2 2 ILE CG1 C 13 27.8 0.5 . 1 . . . . 2 I CG1 . 7245 1 24 . 1 1 2 2 ILE CG2 C 13 17.2 0.5 . 1 . . . . 2 I CG2 . 7245 1 25 . 1 1 2 2 ILE CD1 C 13 13.1 0.5 . 1 . . . . 2 I CD1 . 7245 1 26 . 1 1 3 3 ASN H H 1 8.91 0.05 . 1 . . . . 3 N H . 7245 1 27 . 1 1 3 3 ASN HA H 1 4.44 0.05 . 1 . . . . 3 N HA . 7245 1 28 . 1 1 3 3 ASN HB2 H 1 2.85 0.05 . 1 . . . . 3 N HB2 . 7245 1 29 . 1 1 3 3 ASN HB3 H 1 2.78 0.05 . 1 . . . . 3 N HB3 . 7245 1 30 . 1 1 3 3 ASN HD21 H 1 7.73 0.05 . 1 . . . . 3 N HD21 . 7245 1 31 . 1 1 3 3 ASN HD22 H 1 6.90 0.05 . 1 . . . . 3 N HD22 . 7245 1 32 . 1 1 3 3 ASN CA C 13 55.5 0.5 . 1 . . . . 3 N CA . 7245 1 33 . 1 1 3 3 ASN CB C 13 37.5 0.5 . 1 . . . . 3 N CB . 7245 1 34 . 1 1 4 4 GLU H H 1 8.55 0.05 . 1 . . . . 4 E H . 7245 1 35 . 1 1 4 4 GLU HA H 1 4.17 0.05 . 1 . . . . 4 E HA . 7245 1 36 . 1 1 4 4 GLU HB2 H 1 2.19 0.05 . 1 . . . . 4 E HB2 . 7245 1 37 . 1 1 4 4 GLU HB3 H 1 2.06 0.05 . 1 . . . . 4 E HB3 . 7245 1 38 . 1 1 4 4 GLU HG2 H 1 2.48 0.05 . 1 . . . . 4 E HG2 . 7245 1 39 . 1 1 4 4 GLU HG3 H 1 2.39 0.05 . 1 . . . . 4 E HG3 . 7245 1 40 . 1 1 4 4 GLU CA C 13 58.2 0.2 . 1 . . . . 4 E CA . 7245 1 41 . 1 1 4 4 GLU CB C 13 28.1 0.5 . 1 . . . . 4 E CB . 7245 1 42 . 1 1 4 4 GLU CG C 13 34.5 0.5 . 1 . . . . 4 E CG . 7245 1 43 . 1 1 5 5 LEU H H 1 7.94 0.05 . 1 . . . . 5 L H . 7245 1 44 . 1 1 5 5 LEU HA H 1 4.12 0.05 . 1 . . . . 5 L HA . 7245 1 45 . 1 1 5 5 LEU HB2 H 1 1.79 0.05 . 4 . . . . 5 L HB2 . 7245 1 46 . 1 1 5 5 LEU HB3 H 1 1.74 0.05 . 4 . . . . 5 L HB3 . 7245 1 47 . 1 1 5 5 LEU HG H 1 1.74 0.05 . 4 . . . . 5 L HG . 7245 1 48 . 1 1 5 5 LEU HD11 H 1 0.96 0.05 . 5 . . . . 5 L HD1 . 7245 1 49 . 1 1 5 5 LEU HD12 H 1 0.96 0.05 . 5 . . . . 5 L HD1 . 7245 1 50 . 1 1 5 5 LEU HD13 H 1 0.96 0.05 . 5 . . . . 5 L HD1 . 7245 1 51 . 1 1 5 5 LEU HD21 H 1 0.91 0.05 . 5 . . . . 5 L HD2 . 7245 1 52 . 1 1 5 5 LEU HD22 H 1 0.91 0.05 . 5 . . . . 5 L HD2 . 7245 1 53 . 1 1 5 5 LEU HD23 H 1 0.91 0.05 . 5 . . . . 5 L HD2 . 7245 1 54 . 1 1 5 5 LEU CA C 13 57.2 0.5 . 1 . . . . 5 L CA . 7245 1 55 . 1 1 5 5 LEU N N 15 119.2 0.5 . 1 . . . . 5 L N . 7245 1 56 . 1 1 6 6 LEU H H 1 8.09 0.05 . 1 . . . . 6 L H . 7245 1 57 . 1 1 6 6 LEU HA H 1 4.03 0.05 . 1 . . . . 6 L HA . 7245 1 58 . 1 1 6 6 LEU HB2 H 1 1.79 0.05 . 4 . . . . 6 L HB2 . 7245 1 59 . 1 1 6 6 LEU HB3 H 1 1.79 0.05 . 4 . . . . 6 L HB3 . 7245 1 60 . 1 1 6 6 LEU HG H 1 1.79 0.05 . 4 . . . . 6 L HG . 7245 1 61 . 1 1 6 6 LEU HD11 H 1 0.88 0.05 . 1 . . . . 6 L HD1 . 7245 1 62 . 1 1 6 6 LEU HD12 H 1 0.88 0.05 . 1 . . . . 6 L HD1 . 7245 1 63 . 1 1 6 6 LEU HD13 H 1 0.88 0.05 . 1 . . . . 6 L HD1 . 7245 1 64 . 1 1 6 6 LEU HD21 H 1 0.85 0.05 . 1 . . . . 6 L HD2 . 7245 1 65 . 1 1 6 6 LEU HD22 H 1 0.85 0.05 . 1 . . . . 6 L HD2 . 7245 1 66 . 1 1 6 6 LEU HD23 H 1 0.85 0.05 . 1 . . . . 6 L HD2 . 7245 1 67 . 1 1 6 6 LEU CA C 13 57.6 0.3 . 1 . . . . 6 L CA . 7245 1 68 . 1 1 7 7 HIS H H 1 8.00 0.05 . 5 . . . . 7 H H . 7245 1 69 . 1 1 7 7 HIS HA H 1 4.43 0.05 . 1 . . . . 7 H HA . 7245 1 70 . 1 1 7 7 HIS HB2 H 1 3.37 0.05 . 1 . . . . 7 H HB2 . 7245 1 71 . 1 1 7 7 HIS HB3 H 1 3.37 0.05 . 1 . . . . 7 H HB3 . 7245 1 72 . 1 1 7 7 HIS HD2 H 1 7.27 0.05 . 1 . . . . 7 H HD2 . 7245 1 73 . 1 1 7 7 HIS HE1 H 1 8.61 0.05 . 1 . . . . 7 H HE1 . 7245 1 74 . 1 1 7 7 HIS CA C 13 57.8 0.2 . 1 . . . . 7 H CA . 7245 1 75 . 1 1 7 7 HIS CB C 13 27.6 0.5 . 1 . . . . 7 H CB . 7245 1 76 . 1 1 7 7 HIS CD2 C 13 119.3 0.5 . 1 . . . . 7 H CD2 . 7245 1 77 . 1 1 7 7 HIS CE1 C 13 136.3 0.5 . 1 . . . . 7 H CE1 . 7245 1 78 . 1 1 8 8 ILE H H 1 7.91 0.05 . 1 . . . . 8 I H . 7245 1 79 . 1 1 8 8 ILE HA H 1 3.81 0.05 . 1 . . . . 8 I HA . 7245 1 80 . 1 1 8 8 ILE HB H 1 2.13 0.05 . 5 . . . . 8 I HB . 7245 1 81 . 1 1 8 8 ILE HG12 H 1 1.21 0.05 . 1 . . . . 8 I HG12 . 7245 1 82 . 1 1 8 8 ILE HG21 H 1 0.96 0.05 . 1 . . . . 8 I HG2 . 7245 1 83 . 1 1 8 8 ILE HG22 H 1 0.96 0.05 . 1 . . . . 8 I HG2 . 7245 1 84 . 1 1 8 8 ILE HG23 H 1 0.96 0.05 . 1 . . . . 8 I HG2 . 7245 1 85 . 1 1 8 8 ILE HD11 H 1 0.90 0.05 . 1 . . . . 8 I HD1 . 7245 1 86 . 1 1 8 8 ILE HD12 H 1 0.90 0.05 . 1 . . . . 8 I HD1 . 7245 1 87 . 1 1 8 8 ILE HD13 H 1 0.90 0.05 . 1 . . . . 8 I HD1 . 7245 1 88 . 1 1 8 8 ILE CA C 13 64.1 0.4 . 1 . . . . 8 I CA . 7245 1 89 . 1 1 8 8 ILE CB C 13 37.4 0.5 . 1 . . . . 8 I CB . 7245 1 90 . 1 1 8 8 ILE CG2 C 13 17.3 0.5 . 1 . . . . 8 I CG2 . 7245 1 91 . 1 1 8 8 ILE CD1 C 13 13.2 0.5 . 1 . . . . 8 I CD1 . 7245 1 92 . 1 1 9 9 LEU H H 1 8.04 0.05 . 1 . . . . 9 L H . 7245 1 93 . 1 1 9 9 LEU HA H 1 4.04 0.05 . 1 . . . . 9 L HA . 7245 1 94 . 1 1 9 9 LEU HB2 H 1 1.72 0.05 . 4 . . . . 9 L HB2 . 7245 1 95 . 1 1 9 9 LEU HB3 H 1 1.72 0.05 . 4 . . . . 9 L HB3 . 7245 1 96 . 1 1 9 9 LEU HG H 1 1.72 0.05 . 4 . . . . 9 L HG . 7245 1 97 . 1 1 9 9 LEU HD11 H 1 0.96 0.05 . 1 . . . . 9 L HD1 . 7245 1 98 . 1 1 9 9 LEU HD12 H 1 0.96 0.05 . 1 . . . . 9 L HD1 . 7245 1 99 . 1 1 9 9 LEU HD13 H 1 0.96 0.05 . 1 . . . . 9 L HD1 . 7245 1 100 . 1 1 9 9 LEU HD21 H 1 0.91 0.05 . 1 . . . . 9 L HD2 . 7245 1 101 . 1 1 9 9 LEU HD22 H 1 0.91 0.05 . 1 . . . . 9 L HD2 . 7245 1 102 . 1 1 9 9 LEU HD23 H 1 0.91 0.05 . 1 . . . . 9 L HD2 . 7245 1 103 . 1 1 9 9 LEU CA C 13 57.5 0.3 . 1 . . . . 9 L CA . 7245 1 104 . 1 1 9 9 LEU N N 15 119.9 0.5 . 1 . . . . 9 L N . 7245 1 105 . 1 1 10 10 VAL H H 1 8.06 0.05 . 1 . . . . 10 V H . 7245 1 106 . 1 1 10 10 VAL HA H 1 3.75 0.05 . 1 . . . . 10 V HA . 7245 1 107 . 1 1 10 10 VAL HB H 1 2.11 0.05 . 5 . . . . 10 V HB . 7245 1 108 . 1 1 10 10 VAL HG11 H 1 1.06 0.05 . 1 . . . . 10 V HG1 . 7245 1 109 . 1 1 10 10 VAL HG12 H 1 1.06 0.05 . 1 . . . . 10 V HG1 . 7245 1 110 . 1 1 10 10 VAL HG13 H 1 1.06 0.05 . 1 . . . . 10 V HG1 . 7245 1 111 . 1 1 10 10 VAL HG21 H 1 0.93 0.05 . 1 . . . . 10 V HG2 . 7245 1 112 . 1 1 10 10 VAL HG22 H 1 0.93 0.05 . 1 . . . . 10 V HG2 . 7245 1 113 . 1 1 10 10 VAL HG23 H 1 0.93 0.05 . 1 . . . . 10 V HG2 . 7245 1 114 . 1 1 10 10 VAL CA C 13 65.8 0.2 . 1 . . . . 10 V CA . 7245 1 115 . 1 1 10 10 VAL CB C 13 31.4 0.5 . 1 . . . . 10 V CB . 7245 1 116 . 1 1 11 11 PHE H H 1 7.94 0.05 . 1 . . . . 11 F H . 7245 1 117 . 1 1 11 11 PHE HA H 1 4.43 0.05 . 1 . . . . 11 F HA . 7245 1 118 . 1 1 11 11 PHE HB2 H 1 3.20 0.05 . 1 . . . . 11 F HB2 . 7245 1 119 . 1 1 11 11 PHE HB3 H 1 3.20 0.05 . 1 . . . . 11 F HB3 . 7245 1 120 . 1 1 11 11 PHE HD1 H 1 7.24 0.05 . 1 . . . . 11 F HD1 . 7245 1 121 . 1 1 11 11 PHE HD2 H 1 7.24 0.05 . 1 . . . . 11 F HD2 . 7245 1 122 . 1 1 11 11 PHE HE1 H 1 7.31 0.05 . 4 . . . . 11 F HE1 . 7245 1 123 . 1 1 11 11 PHE HE2 H 1 7.31 0.05 . 4 . . . . 11 F HE2 . 7245 1 124 . 1 1 11 11 PHE HZ H 1 7.30 0.05 . 4 . . . . 11 F HZ . 7245 1 125 . 1 1 11 11 PHE CA C 13 60.1 0.15 . 1 . . . . 11 F CA . 7245 1 126 . 1 1 11 11 PHE CB C 13 38.3 0.5 . 1 . . . . 11 F CB . 7245 1 127 . 1 1 11 11 PHE CD1 C 13 131.2 0.5 . 1 . . . . 11 F CD1 . 7245 1 128 . 1 1 11 11 PHE CD2 C 13 131.2 0.5 . 1 . . . . 11 F CD2 . 7245 1 129 . 1 1 11 11 PHE CE1 C 13 130.9 0.5 . 1 . . . . 11 F CE1 . 7245 1 130 . 1 1 11 11 PHE CE2 C 13 130.9 0.5 . 1 . . . . 11 F CE2 . 7245 1 131 . 1 1 11 11 PHE CZ C 13 129.2 0.5 . 1 . . . . 11 F CZ . 7245 1 132 . 1 1 12 12 GLY H H 1 8.79 0.05 . 1 . . . . 12 G H . 7245 1 133 . 1 1 12 12 GLY HA2 H 1 3.73 0.05 . 1 . . . . 12 G HA2 . 7245 1 134 . 1 1 12 12 GLY HA3 H 1 3.65 0.05 . 1 . . . . 12 G HA3 . 7245 1 135 . 1 1 12 12 GLY CA C 13 46.7 0.1 . 1 . . . . 12 G CA . 7245 1 136 . 1 1 12 12 GLY N N 15 107.3 0.5 . 1 . . . . 12 G N . 7245 1 137 . 1 1 13 13 GLU H H 1 8.49 0.05 . 1 . . . . 13 E H . 7245 1 138 . 1 1 13 13 GLU HA H 1 3.89 0.05 . 5 . . . . 13 E HA . 7245 1 139 . 1 1 13 13 GLU HB2 H 1 2.25 0.05 . 5 . . . . 13 E HB2 . 7245 1 140 . 1 1 13 13 GLU HB3 H 1 2.21 0.05 . 1 . . . . 13 E HB3 . 7245 1 141 . 1 1 13 13 GLU HG2 H 1 2.56 0.05 . 1 . . . . 13 E HG2 . 7245 1 142 . 1 1 13 13 GLU HG3 H 1 2.38 0.05 . 1 . . . . 13 E HG3 . 7245 1 143 . 1 1 13 13 GLU CA C 13 59.1 0.2 . 1 . . . . 13 E CA . 7245 1 144 . 1 1 13 13 GLU CB C 13 27.6 0.5 . 1 . . . . 13 E CB . 7245 1 145 . 1 1 13 13 GLU CG C 13 33.3 0.5 . 1 . . . . 13 E CG . 7245 1 146 . 1 1 14 14 SER H H 1 8.01 0.05 . 5 . . . . 14 S H . 7245 1 147 . 1 1 14 14 SER HA H 1 4.25 0.05 . 1 . . . . 14 S HA . 7245 1 148 . 1 1 14 14 SER HB2 H 1 3.98 0.05 . 1 . . . . 14 S HB2 . 7245 1 149 . 1 1 14 14 SER HB3 H 1 3.98 0.05 . 1 . . . . 14 S HB3 . 7245 1 150 . 1 1 14 14 SER CA C 13 61.0 0.2 . 1 . . . . 14 S CA . 7245 1 151 . 1 1 14 14 SER CB C 13 62.2 0.5 . 1 . . . . 14 S CB . 7245 1 152 . 1 1 15 15 LEU H H 1 7.78 0.05 . 5 . . . . 15 L H . 7245 1 153 . 1 1 15 15 LEU HA H 1 4.16 0.05 . 1 . . . . 15 L HA . 7245 1 154 . 1 1 15 15 LEU HB2 H 1 1.77 0.05 . 4 . . . . 15 L HB2 . 7245 1 155 . 1 1 15 15 LEU HB3 H 1 1.77 0.05 . 4 . . . . 15 L HB3 . 7245 1 156 . 1 1 15 15 LEU HG H 1 1.77 0.05 . 4 . . . . 15 L HG . 7245 1 157 . 1 1 15 15 LEU HD11 H 1 0.82 0.05 . 4 . . . . 15 L HD1 . 7245 1 158 . 1 1 15 15 LEU HD12 H 1 0.82 0.05 . 4 . . . . 15 L HD1 . 7245 1 159 . 1 1 15 15 LEU HD13 H 1 0.82 0.05 . 4 . . . . 15 L HD1 . 7245 1 160 . 1 1 15 15 LEU HD21 H 1 0.82 0.05 . 4 . . . . 15 L HD2 . 7245 1 161 . 1 1 15 15 LEU HD22 H 1 0.82 0.05 . 4 . . . . 15 L HD2 . 7245 1 162 . 1 1 15 15 LEU HD23 H 1 0.82 0.05 . 4 . . . . 15 L HD2 . 7245 1 163 . 1 1 15 15 LEU CA C 13 56.7 0.4 . 1 . . . . 15 L CA . 7245 1 164 . 1 1 15 15 LEU N N 15 122.2 0.5 . 1 . . . . 15 L N . 7245 1 165 . 1 1 16 16 LEU H H 1 8.00 0.05 . 1 . . . . 16 L H . 7245 1 166 . 1 1 16 16 LEU HA H 1 4.03 0.05 . 1 . . . . 16 L HA . 7245 1 167 . 1 1 16 16 LEU HB2 H 1 1.66 0.05 . 4 . . . . 16 L HB2 . 7245 1 168 . 1 1 16 16 LEU HB3 H 1 1.66 0.05 . 4 . . . . 16 L HB3 . 7245 1 169 . 1 1 16 16 LEU HG H 1 1.66 0.05 . 4 . . . . 16 L HG . 7245 1 170 . 1 1 16 16 LEU HD11 H 1 0.90 0.05 . 1 . . . . 16 L HD1 . 7245 1 171 . 1 1 16 16 LEU HD12 H 1 0.90 0.05 . 1 . . . . 16 L HD1 . 7245 1 172 . 1 1 16 16 LEU HD13 H 1 0.90 0.05 . 1 . . . . 16 L HD1 . 7245 1 173 . 1 1 16 16 LEU HD21 H 1 0.86 0.05 . 1 . . . . 16 L HD2 . 7245 1 174 . 1 1 16 16 LEU HD22 H 1 0.86 0.05 . 1 . . . . 16 L HD2 . 7245 1 175 . 1 1 16 16 LEU HD23 H 1 0.86 0.05 . 1 . . . . 16 L HD2 . 7245 1 176 . 1 1 16 16 LEU CA C 13 57.6 0.3 . 1 . . . . 16 L CA . 7245 1 177 . 1 1 17 17 ASN H H 1 8.19 0.05 . 1 . . . . 17 N H . 7245 1 178 . 1 1 17 17 ASN HA H 1 4.40 0.05 . 1 . . . . 17 N HA . 7245 1 179 . 1 1 17 17 ASN HB2 H 1 2.88 0.05 . 1 . . . . 17 N HB2 . 7245 1 180 . 1 1 17 17 ASN HB3 H 1 2.82 0.05 . 1 . . . . 17 N HB3 . 7245 1 181 . 1 1 17 17 ASN HD21 H 1 7.56 0.05 . 1 . . . . 17 N HD21 . 7245 1 182 . 1 1 17 17 ASN HD22 H 1 6.79 0.05 . 1 . . . . 17 N HD22 . 7245 1 183 . 1 1 17 17 ASN CA C 13 55.6 0.5 . 1 . . . . 17 N CA . 7245 1 184 . 1 1 17 17 ASN CB C 13 38.3 0.5 . 1 . . . . 17 N CB . 7245 1 185 . 1 1 18 18 ASP H H 1 8.27 0.05 . 5 . . . . 18 D H . 7245 1 186 . 1 1 18 18 ASP HA H 1 4.44 0.05 . 5 . . . . 18 D HA . 7245 1 187 . 1 1 18 18 ASP HB2 H 1 2.73 0.05 . 1 . . . . 18 D HB2 . 7245 1 188 . 1 1 18 18 ASP HB3 H 1 2.71 0.05 . 1 . . . . 18 D HB3 . 7245 1 189 . 1 1 18 18 ASP CA C 13 56.0 0.5 . 1 . . . . 18 D CA . 7245 1 190 . 1 1 18 18 ASP CB C 13 37.8 0.5 . 1 . . . . 18 D CB . 7245 1 191 . 1 1 19 19 ALA H H 1 8.32 0.05 . 5 . . . . 19 A H . 7245 1 192 . 1 1 19 19 ALA HA H 1 4.05 0.05 . 1 . . . . 19 A HA . 7245 1 193 . 1 1 19 19 ALA HB1 H 1 1.50 0.05 . 5 . . . . 19 A HB . 7245 1 194 . 1 1 19 19 ALA HB2 H 1 1.50 0.05 . 5 . . . . 19 A HB . 7245 1 195 . 1 1 19 19 ALA HB3 H 1 1.50 0.05 . 5 . . . . 19 A HB . 7245 1 196 . 1 1 19 19 ALA CA C 13 54.8 0.2 . 1 . . . . 19 A CA . 7245 1 197 . 1 1 19 19 ALA CB C 13 18.0 0.5 . 1 . . . . 19 A CB . 7245 1 198 . 1 1 19 19 ALA N N 15 122.1 0.5 . 1 . . . . 19 A N . 7245 1 199 . 1 1 20 20 VAL H H 1 8.30 0.05 . 1 . . . . 20 V H . 7245 1 200 . 1 1 20 20 VAL HA H 1 3.58 0.05 . 1 . . . . 20 V HA . 7245 1 201 . 1 1 20 20 VAL HB H 1 2.27 0.05 . 1 . . . . 20 V HB . 7245 1 202 . 1 1 20 20 VAL HG11 H 1 1.09 0.05 . 5 . . . . 20 V HG1 . 7245 1 203 . 1 1 20 20 VAL HG12 H 1 1.09 0.05 . 5 . . . . 20 V HG1 . 7245 1 204 . 1 1 20 20 VAL HG13 H 1 1.09 0.05 . 5 . . . . 20 V HG1 . 7245 1 205 . 1 1 20 20 VAL HG21 H 1 0.97 0.05 . 5 . . . . 20 V HG2 . 7245 1 206 . 1 1 20 20 VAL HG22 H 1 0.97 0.05 . 5 . . . . 20 V HG2 . 7245 1 207 . 1 1 20 20 VAL HG23 H 1 0.97 0.05 . 5 . . . . 20 V HG2 . 7245 1 208 . 1 1 20 20 VAL CA C 13 66.1 0.2 . 1 . . . . 20 V CA . 7245 1 209 . 1 1 20 20 VAL CB C 13 31.4 0.5 . 1 . . . . 20 V CB . 7245 1 210 . 1 1 21 21 THR H H 1 7.99 0.05 . 5 . . . . 21 T H . 7245 1 211 . 1 1 21 21 THR HA H 1 3.90 0.05 . 5 . . . . 21 T HA . 7245 1 212 . 1 1 21 21 THR HB H 1 4.37 0.05 . 1 . . . . 21 T HB . 7245 1 213 . 1 1 21 21 THR HG21 H 1 1.25 0.05 . 1 . . . . 21 T HG2 . 7245 1 214 . 1 1 21 21 THR HG22 H 1 1.25 0.05 . 1 . . . . 21 T HG2 . 7245 1 215 . 1 1 21 21 THR HG23 H 1 1.25 0.05 . 1 . . . . 21 T HG2 . 7245 1 216 . 1 1 21 21 THR CA C 13 66.2 0.2 . 1 . . . . 21 T CA . 7245 1 217 . 1 1 21 21 THR CB C 13 68.2 0.5 . 1 . . . . 21 T CB . 7245 1 218 . 1 1 21 21 THR CG2 C 13 21.5 0.5 . 1 . . . . 21 T CG2 . 7245 1 219 . 1 1 22 22 VAL H H 1 7.78 0.05 . 5 . . . . 22 V H . 7245 1 220 . 1 1 22 22 VAL HA H 1 3.81 0.05 . 1 . . . . 22 V HA . 7245 1 221 . 1 1 22 22 VAL HB H 1 2.25 0.05 . 5 . . . . 22 V HB . 7245 1 222 . 1 1 22 22 VAL HG11 H 1 1.09 0.05 . 5 . . . . 22 V HG1 . 7245 1 223 . 1 1 22 22 VAL HG12 H 1 1.09 0.05 . 5 . . . . 22 V HG1 . 7245 1 224 . 1 1 22 22 VAL HG13 H 1 1.09 0.05 . 5 . . . . 22 V HG1 . 7245 1 225 . 1 1 22 22 VAL HG21 H 1 0.98 0.05 . 5 . . . . 22 V HG2 . 7245 1 226 . 1 1 22 22 VAL HG22 H 1 0.98 0.05 . 5 . . . . 22 V HG2 . 7245 1 227 . 1 1 22 22 VAL HG23 H 1 0.98 0.05 . 5 . . . . 22 V HG2 . 7245 1 228 . 1 1 22 22 VAL CA C 13 65.4 0.2 . 1 . . . . 22 V CA . 7245 1 229 . 1 1 22 22 VAL CB C 13 31.4 0.5 . 1 . . . . 22 V CB . 7245 1 230 . 1 1 23 23 VAL H H 1 7.94 0.05 . 1 . . . . 23 V H . 7245 1 231 . 1 1 23 23 VAL HA H 1 3.70 0.05 . 1 . . . . 23 V HA . 7245 1 232 . 1 1 23 23 VAL HB H 1 2.20 0.05 . 1 . . . . 23 V HB . 7245 1 233 . 1 1 23 23 VAL HG11 H 1 1.07 0.05 . 1 . . . . 23 V HG1 . 7245 1 234 . 1 1 23 23 VAL HG12 H 1 1.07 0.05 . 1 . . . . 23 V HG1 . 7245 1 235 . 1 1 23 23 VAL HG13 H 1 1.07 0.05 . 1 . . . . 23 V HG1 . 7245 1 236 . 1 1 23 23 VAL HG21 H 1 0.94 0.05 . 1 . . . . 23 V HG2 . 7245 1 237 . 1 1 23 23 VAL HG22 H 1 0.94 0.05 . 1 . . . . 23 V HG2 . 7245 1 238 . 1 1 23 23 VAL HG23 H 1 0.94 0.05 . 1 . . . . 23 V HG2 . 7245 1 239 . 1 1 23 23 VAL CA C 13 65.8 0.2 . 1 . . . . 23 V CA . 7245 1 240 . 1 1 23 23 VAL CB C 13 31.4 0.5 . 1 . . . . 23 V CB . 7245 1 241 . 1 1 24 24 LEU H H 1 8.25 0.05 . 1 . . . . 24 L H . 7245 1 242 . 1 1 24 24 LEU HA H 1 4.11 0.05 . 5 . . . . 24 L HA . 7245 1 243 . 1 1 24 24 LEU HB2 H 1 1.75 0.05 . 4 . . . . 24 L HB2 . 7245 1 244 . 1 1 24 24 LEU HB3 H 1 1.75 0.05 . 4 . . . . 24 L HB3 . 7245 1 245 . 1 1 24 24 LEU HG H 1 1.75 0.05 . 4 . . . . 24 L HG . 7245 1 246 . 1 1 24 24 LEU HD11 H 1 0.87 0.05 . 1 . . . . 24 L HD1 . 7245 1 247 . 1 1 24 24 LEU HD12 H 1 0.87 0.05 . 1 . . . . 24 L HD1 . 7245 1 248 . 1 1 24 24 LEU HD13 H 1 0.87 0.05 . 1 . . . . 24 L HD1 . 7245 1 249 . 1 1 24 24 LEU HD21 H 1 0.83 0.05 . 1 . . . . 24 L HD2 . 7245 1 250 . 1 1 24 24 LEU HD22 H 1 0.83 0.05 . 1 . . . . 24 L HD2 . 7245 1 251 . 1 1 24 24 LEU HD23 H 1 0.83 0.05 . 1 . . . . 24 L HD2 . 7245 1 252 . 1 1 24 24 LEU CA C 13 57.0 0.5 . 1 . . . . 24 L CA . 7245 1 253 . 1 1 24 24 LEU N N 15 118.1 0.5 . 1 . . . . 24 L N . 7245 1 254 . 1 1 25 25 TYR H H 1 7.88 0.05 . 1 . . . . 25 Y H . 7245 1 255 . 1 1 25 25 TYR HA H 1 4.46 0.05 . 5 . . . . 25 Y HA . 7245 1 256 . 1 1 25 25 TYR HB2 H 1 3.17 0.05 . 1 . . . . 25 Y HB2 . 7245 1 257 . 1 1 25 25 TYR HB3 H 1 3.17 0.05 . 1 . . . . 25 Y HB3 . 7245 1 258 . 1 1 25 25 TYR HD1 H 1 7.12 0.05 . 5 . . . . 25 Y HD1 . 7245 1 259 . 1 1 25 25 TYR HD2 H 1 7.12 0.05 . 5 . . . . 25 Y HD2 . 7245 1 260 . 1 1 25 25 TYR HE1 H 1 6.80 0.05 . 1 . . . . 25 Y HE1 . 7245 1 261 . 1 1 25 25 TYR HE2 H 1 6.80 0.05 . 1 . . . . 25 Y HE2 . 7245 1 262 . 1 1 25 25 TYR CA C 13 58.7 0.2 . 1 . . . . 25 Y CA . 7245 1 263 . 1 1 25 25 TYR CB C 13 37.9 0.5 . 1 . . . . 25 Y CB . 7245 1 264 . 1 1 25 25 TYR CD1 C 13 132.5 0.5 . 1 . . . . 25 Y CD1 . 7245 1 265 . 1 1 25 25 TYR CD2 C 13 132.5 0.5 . 1 . . . . 25 Y CD2 . 7245 1 266 . 1 1 25 25 TYR CE1 C 13 117.7 0.5 . 1 . . . . 25 Y CE1 . 7245 1 267 . 1 1 25 25 TYR CE2 C 13 117.7 0.5 . 1 . . . . 25 Y CE2 . 7245 1 268 . 1 1 26 26 LYS H H 1 7.99 0.05 . 5 . . . . 26 K H . 7245 1 269 . 1 1 26 26 LYS HA H 1 4.11 0.05 . 5 . . . . 26 K HA . 7245 1 270 . 1 1 26 26 LYS HB2 H 1 1.90 0.05 . 1 . . . . 26 K HB2 . 7245 1 271 . 1 1 26 26 LYS HB3 H 1 1.90 0.05 . 1 . . . . 26 K HB3 . 7245 1 272 . 1 1 26 26 LYS HG2 H 1 1.40 0.05 . 1 . . . . 26 K HG2 . 7245 1 273 . 1 1 26 26 LYS HG3 H 1 1.40 0.05 . 1 . . . . 26 K HG3 . 7245 1 274 . 1 1 26 26 LYS HD2 H 1 1.76 0.05 . 1 . . . . 26 K HD2 . 7245 1 275 . 1 1 26 26 LYS HD3 H 1 1.76 0.05 . 1 . . . . 26 K HD3 . 7245 1 276 . 1 1 26 26 LYS HE2 H 1 2.94 0.05 . 5 . . . . 26 K HE2 . 7245 1 277 . 1 1 26 26 LYS HE3 H 1 2.94 0.05 . 5 . . . . 26 K HE3 . 7245 1 278 . 1 1 26 26 LYS HZ1 H 1 7.77 0.05 . 1 . . . . 26 K HZ . 7245 1 279 . 1 1 26 26 LYS HZ2 H 1 7.77 0.05 . 1 . . . . 26 K HZ . 7245 1 280 . 1 1 26 26 LYS HZ3 H 1 7.77 0.05 . 1 . . . . 26 K HZ . 7245 1 281 . 1 1 26 26 LYS CA C 13 56.9 0.6 . 1 . . . . 26 K CA . 7245 1 282 . 1 1 26 26 LYS CB C 13 32.0 0.5 . 1 . . . . 26 K CB . 7245 1 283 . 1 1 27 27 LYS H H 1 8.10 0.05 . 1 . . . . 27 K H . 7245 1 284 . 1 1 27 27 LYS HA H 1 4.17 0.05 . 1 . . . . 27 K HA . 7245 1 285 . 1 1 27 27 LYS HB2 H 1 1.87 0.05 . 1 . . . . 27 K HB2 . 7245 1 286 . 1 1 27 27 LYS HB3 H 1 1.82 0.05 . 1 . . . . 27 K HB3 . 7245 1 287 . 1 1 27 27 LYS HG2 H 1 1.50 0.05 . 5 . . . . 27 K HG2 . 7245 1 288 . 1 1 27 27 LYS HG3 H 1 1.50 0.05 . 5 . . . . 27 K HG3 . 7245 1 289 . 1 1 27 27 LYS HD2 H 1 1.67 0.05 . 1 . . . . 27 K HD2 . 7245 1 290 . 1 1 27 27 LYS HD3 H 1 1.67 0.05 . 1 . . . . 27 K HD3 . 7245 1 291 . 1 1 27 27 LYS HE2 H 1 2.96 0.05 . 5 . . . . 27 K HE2 . 7245 1 292 . 1 1 27 27 LYS HE3 H 1 2.96 0.05 . 5 . . . . 27 K HE3 . 7245 1 293 . 1 1 27 27 LYS HZ1 H 1 7.76 0.05 . 1 . . . . 27 K HZ . 7245 1 294 . 1 1 27 27 LYS HZ2 H 1 7.76 0.05 . 1 . . . . 27 K HZ . 7245 1 295 . 1 1 27 27 LYS HZ3 H 1 7.76 0.05 . 1 . . . . 27 K HZ . 7245 1 296 . 1 1 27 27 LYS CA C 13 56.3 0.4 . 1 . . . . 27 K CA . 7245 1 297 . 1 1 27 27 LYS CB C 13 32.4 0.5 . 1 . . . . 27 K CB . 7245 1 298 . 1 1 27 27 LYS CG C 13 24.5 0.5 . 1 . . . . 27 K CG . 7245 1 299 . 1 1 28 28 NH2 HN1 H 1 7.30 0.05 . 1 . . . . 27 K H1 . 7245 1 300 . 1 1 28 28 NH2 HN2 H 1 7.11 0.05 . 5 . . . . 27 K H2 . 7245 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 45 7245 1 1 46 7245 1 1 47 7245 1 2 58 7245 1 2 59 7245 1 2 60 7245 1 3 94 7245 1 3 95 7245 1 3 96 7245 1 4 122 7245 1 4 123 7245 1 4 124 7245 1 5 154 7245 1 5 155 7245 1 5 156 7245 1 6 157 7245 1 6 158 7245 1 6 159 7245 1 6 160 7245 1 6 161 7245 1 6 162 7245 1 7 167 7245 1 7 168 7245 1 7 169 7245 1 8 244 7245 1 8 245 7245 1 8 246 7245 1 9 15 7245 1 9 16 7245 1 9 17 7245 1 9 48 7245 1 9 49 7245 1 9 50 7245 1 10 18 7245 1 10 19 7245 1 10 20 7245 1 10 51 7245 1 10 52 7245 1 10 53 7245 1 11 68 7245 1 12 80 7245 1 13 107 7245 1 13 221 7245 1 14 138 7245 1 15 139 7245 1 16 146 7245 1 17 152 7245 1 18 185 7245 1 19 186 7245 1 20 191 7245 1 21 193 7245 1 21 194 7245 1 21 195 7245 1 22 202 7245 1 22 203 7245 1 22 204 7245 1 22 222 7245 1 22 223 7245 1 22 224 7245 1 23 205 7245 1 23 206 7245 1 23 207 7245 1 23 225 7245 1 23 226 7245 1 23 227 7245 1 24 210 7245 1 25 211 7245 1 26 219 7245 1 27 243 7245 1 28 255 7245 1 29 258 7245 1 29 259 7245 1 30 268 7245 1 30 285 7245 1 31 269 7245 1 32 276 7245 1 32 277 7245 1 32 293 7245 1 32 294 7245 1 33 289 7245 1 33 290 7245 1 stop_ save_