data_5945 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5945 _Entry.Title ; A Zinc Clasp Structure Tethers Lck to T Cell Coreceptors CD4 and CD8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-09-11 _Entry.Accession_date 2003-09-12 _Entry.Last_release_date 2003-12-19 _Entry.Original_release_date 2003-12-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 Peter Kim . W. . 5945 2 Zhen-Yu Sun . J. . 5945 3 Stephen Blacklow . C. . 5945 4 Gerhard Wagner . . . 5945 5 Michael Eck . J. . 5945 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5945 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 268 5945 '13C chemical shifts' 148 5945 '15N chemical shifts' 41 5945 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 1 . . 2003-12-19 2003-09-11 original author . 5945 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5944 'CD4 cytoplasmic tail - Lck N terminus' 5945 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5945 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14500983 _Citation.Full_citation . _Citation.Title 'A Zinc Clasp Structure Tethers Lck to T Cell Coreceptors CD4 and CD8' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Science (Washington, DC, U. S.)' _Citation.Journal_name_full . _Citation.Journal_volume 301 _Citation.Journal_issue 5640 _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 1725 _Citation.Page_last 1728 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Peter Kim . W. . 5945 1 2 Zhen-Yu Sun . J. . 5945 1 3 Stephen Blacklow . C. . 5945 1 4 Gerhard Wagner . . . 5945 1 5 Michael Eck . J. . 5945 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CD4 5945 1 CD8 5945 1 Lck 5945 1 Zinc 5945 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_CD8a-Lck _Assembly.Sf_category assembly _Assembly.Sf_framecode CD8a-Lck _Assembly.Entry_ID 5945 _Assembly.ID 1 _Assembly.Name 'CD8a cytoplasmic tail - Lck N terminus' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'other bound, and free' _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 dimer 5945 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 'CD8a cytoplasmic tail' 1 $CD8a . . . native . . . . . 5945 1 2 'Lck N-terminus' 2 $Lck . . . native . . . . . 5945 1 3 'ZINC (II) ION' 3 $ZN . . . native . . . . . 5945 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordinate single . 1 . 1 CYS 7 7 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . 5945 1 2 coordinate single . 1 . 1 CYS 9 9 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . 5945 1 3 coordinate single . 2 . 2 CYS 14 14 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . 5945 1 4 coordinate single . 2 . 2 CYS 17 17 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . 5945 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1Q69 . . . . . . 5945 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'CD8a cytoplasmic tail - Lck N terminus' system 5945 1 CD8a-Lck abbreviation 5945 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'T cell development' 5945 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CD8a _Entity.Sf_category entity _Entity.Sf_framecode CD8a _Entity.Entry_ID 5945 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CD8a _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 RNRRRVCKCPRPVVKSGDK _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound, and free' _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . SWISS-PROT P01732 . 'T-cell surface glycoprotein CD8 alpha chain precursor (T-lymphocyte differentiation antigen T8/Leu-2) (CD8a antigen)' . . . . . 100.00 235 100.00 100.00 1.26e-02 . . . . 5945 1 . . REF XP_001138871 . 'PREDICTED: similar to T-cell surface glycoprotein CD8 alpha chain precursor (T-lymphocyte differentiation antigen T8/Leu-2)' . . . . . 100.00 276 100.00 100.00 8.69e-02 . . . . 5945 1 . . REF XP_001138772 . 'PREDICTED: similar to CD8 antigen isoform 1 [Pan troglodytes]' . . . . . 94.74 239 100.00 100.00 6.82e-02 . . . . 5945 1 . . REF NP_741969 . 'CD8 antigen alpha polypeptide isoform 2 precursor [Homo sapiens]' . . . . . 94.74 198 100.00 100.00 1.22e-01 . . . . 5945 1 . . REF NP_001759 . 'CD8 antigen alpha polypeptide isoform 1 precursor [Homo sapiens]' . . . . . 100.00 235 100.00 100.00 1.26e-02 . . . . 5945 1 . . GenBank AAB04637 . 'cell surface glycoprotein T8 precursor' . . . . . 100.00 235 100.00 100.00 1.26e-02 . . . . 5945 1 . . GenBank AAA79218 . 'CD8 antigen' . . . . . 94.74 198 100.00 100.00 1.22e-01 . . . . 5945 1 . . GenBank AAA79217 . 'CD8 antigen' . . . . . 100.00 235 100.00 100.00 1.26e-02 . . . . 5945 1 . . GenBank AAA61133 . 'T-cell differentiation antigen Leu-2/T8' . . . . . 100.00 235 100.00 100.00 1.26e-02 . . . . 5945 1 . . GenBank AAA59674 . 'MHC CD8 alpha-chain (Leu-2/T8)' . . . . . 100.00 235 100.00 100.00 1.26e-02 . . . . 5945 1 . . DBJ BAG61892 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 276 100.00 100.00 7.54e-02 . . . . 5945 1 . . DBJ BAG53555 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 220 100.00 100.00 1.45e-02 . . . . 5945 1 . . PDB 1Q69 . 'Solution Structure Of T-Cell Surface Glycoprotein Cd8 Alpha Chain And Proto-Oncogene Tyrosine-Protein Kinase Lck Fragments' . . . . . 100.00 19 100.00 100.00 1.46e-01 . . . . 5945 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CD8a common 5945 1 CD8a abbreviation 5945 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 1 188 ARG . 5945 1 2 189 ASN . 5945 1 3 190 ARG . 5945 1 4 191 ARG . 5945 1 5 192 ARG . 5945 1 6 193 VAL . 5945 1 7 194 CYS . 5945 1 8 195 LYS . 5945 1 9 196 CYS . 5945 1 10 197 PRO . 5945 1 11 198 ARG . 5945 1 12 199 PRO . 5945 1 13 200 VAL . 5945 1 14 201 VAL . 5945 1 15 202 LYS . 5945 1 16 203 SER . 5945 1 17 204 GLY . 5945 1 18 205 ASP . 5945 1 19 206 LYS . 5945 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 . ARG 1 1 5945 1 . ASN 2 2 5945 1 . ARG 3 3 5945 1 . ARG 4 4 5945 1 . ARG 5 5 5945 1 . VAL 6 6 5945 1 . CYS 7 7 5945 1 . LYS 8 8 5945 1 . CYS 9 9 5945 1 . PRO 10 10 5945 1 . ARG 11 11 5945 1 . PRO 12 12 5945 1 . VAL 13 13 5945 1 . VAL 14 14 5945 1 . LYS 15 15 5945 1 . SER 16 16 5945 1 . GLY 17 17 5945 1 . ASP 18 18 5945 1 . LYS 19 19 5945 1 stop_ save_ save_Lck _Entity.Sf_category entity _Entity.Sf_framecode Lck _Entity.Entry_ID 5945 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Lck _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 ; SHPEDDWLENIDVCENCHYP IVPLDGKGT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound, and free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 'Met 14 in Lck was mutated to Leucine' _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . PDB 1Q69 . 'Solution Structure Of T-Cell Surface Glycoprotein Cd8 Alpha Chain And Proto-Oncogene Tyrosine-Protein Kinase Lck Fragments' . . . . . 100.00 29 100.00 100.00 8.14e-09 . . . . 5945 2 . . PDB 1Q68 . 'Solution Structure Of T-Cell Surface Glycoprotein Cd4 And Proto-Oncogene Tyrosine-Protein Kinase Lck Fragments' . . . . . 100.00 29 100.00 100.00 8.14e-09 . . . . 5945 2 . . BMRB 5944 . Lck . . . . . 100.00 29 100.00 100.00 8.14e-09 . . . . 5945 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Lck common 5945 2 Lck abbreviation 5945 2 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 7 SER . 5945 2 2 8 HIS . 5945 2 3 9 PRO . 5945 2 4 10 GLU . 5945 2 5 11 ASP . 5945 2 6 12 ASP . 5945 2 7 13 TRP . 5945 2 8 14 LEU . 5945 2 9 15 GLU . 5945 2 10 16 ASN . 5945 2 11 17 ILE . 5945 2 12 18 ASP . 5945 2 13 19 VAL . 5945 2 14 20 CYS . 5945 2 15 21 GLU . 5945 2 16 22 ASN . 5945 2 17 23 CYS . 5945 2 18 24 HIS . 5945 2 19 25 TYR . 5945 2 20 26 PRO . 5945 2 21 27 ILE . 5945 2 22 28 VAL . 5945 2 23 29 PRO . 5945 2 24 30 LEU . 5945 2 25 31 ASP . 5945 2 26 32 GLY . 5945 2 27 33 LYS . 5945 2 28 34 GLY . 5945 2 29 35 THR . 5945 2 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 . SER 1 1 5945 2 . HIS 2 2 5945 2 . PRO 3 3 5945 2 . GLU 4 4 5945 2 . ASP 5 5 5945 2 . ASP 6 6 5945 2 . TRP 7 7 5945 2 . LEU 8 8 5945 2 . GLU 9 9 5945 2 . ASN 10 10 5945 2 . ILE 11 11 5945 2 . ASP 12 12 5945 2 . VAL 13 13 5945 2 . CYS 14 14 5945 2 . GLU 15 15 5945 2 . ASN 16 16 5945 2 . CYS 17 17 5945 2 . HIS 18 18 5945 2 . TYR 19 19 5945 2 . PRO 20 20 5945 2 . ILE 21 21 5945 2 . VAL 22 22 5945 2 . PRO 23 23 5945 2 . LEU 24 24 5945 2 . ASP 25 25 5945 2 . GLY 26 26 5945 2 . LYS 27 27 5945 2 . GLY 28 28 5945 2 . THR 29 29 5945 2 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5945 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . 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 . ZN . 5945 3 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 5945 _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 $CD8a . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5945 1 2 2 $Lck . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5945 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 5945 _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 $CD8a . 'recombinant technology' 'Escherichia coli' 'E coli' . . Escherichia coli BL21-DE3 . . . . . . . . . . . . . . . . . . . . . . 5945 1 2 2 $Lck . 'recombinant technology' 'Escherichia coli' 'E coli' . . Escherichia coli BL21-DE3 . . . . . . . . . . . . . . . . . . . . . . 5945 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 5945 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 14 09:23:36 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 [Zn+2] SMILES ACDLabs 10.04 5945 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5945 ZN [Zn++] SMILES CACTVS 3.341 5945 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5945 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5945 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 5945 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5945 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 5945 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5945 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5945 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5945 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 CD8a . . . 1 $CD8a . . 0.5 . . mM . . . . 5945 1 2 Lck . . . 2 $Lck . . 0.5 . . mM . . . . 5945 1 stop_ save_ ####################### # Sample conditions # ####################### save_Condition_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Condition_set_1 _Sample_condition_list.Entry_ID 5945 _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 5.1 0.1 n/a 5945 1 temperature 298 1 K 5945 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5945 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5945 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5945 _Software.ID 2 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5945 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5945 _Software.ID 3 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5945 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5945 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Varian _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5945 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Varian _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5945 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Varian . 500 . . . 5945 1 2 NMR_spectrometer_2 Bruker Varian . 750 . . . 5945 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 5945 _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 HNCA . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_set_1 . . . . . . . . . . . . . . . . . . . . . 5945 1 2 HN(CO)CA . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_set_1 . . . . . . . . . . . . . . . . . . . . . 5945 1 3 HNCACB . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_set_1 . . . . . . . . . . . . . . . . . . . . . 5945 1 4 HN(CO)CACB . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_set_1 . . . . . . . . . . . . . . . . . . . . . 5945 1 5 CCONH . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_set_1 . . . . . . . . . . . . . . . . . . . . . 5945 1 6 HCCONH . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_set_1 . . . . . . . . . . . . . . . . . . . . . 5945 1 7 'HCCH TOCSY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_set_1 . . . . . . . . . . . . . . . . . . . . . 5945 1 8 15N-NOESY . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_set_1 . . . . . . . . . . . . . . . . . . . . . 5945 1 9 15N-TOCSY . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_set_1 . . . . . . . . . . . . . . . . . . . . . 5945 1 10 'D2O NOESY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_set_1 . . . . . . . . . . . . . . . . . . . . . 5945 1 11 'D2O TOCSY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_set_1 . . . . . . . . . . . . . . . . . . . . . 5945 1 12 'Cd-H HMQC' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_set_1 . . . . . . . . . . . . . . . . . . . . . 5945 1 13 'Cd-H NOESY-HMQC' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Condition_set_1 . . . . . . . . . . . . . . . . . . . . . 5945 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5945 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA _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_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5945 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HN(CO)CA _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_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5945 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _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_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5945 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(CO)CACB _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_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5945 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CCONH _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_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5945 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCCONH _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_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5945 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 'HCCH 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 . _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_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5945 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 15N-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 . _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_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5945 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name 15N-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 . _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_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5945 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name 'D2O 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 . _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_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5945 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name 'D2O 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 . _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_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5945 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name 'Cd-H HMQC' _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_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 5945 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name 'Cd-H NOESY-HMQC' _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_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5945 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5945 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5945 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5945 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5945 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; A minor conformational species with different chemical shifts was noted for residues Arg 191 and Val 200 - Ser 203. ; _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 . 5945 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 ARG CA C 13 55.072 . . 1 . . . . . . . . 5945 1 2 . 1 1 1 1 ARG HA H 1 4.058 . . 1 . . . . . . . . 5945 1 3 . 1 1 1 1 ARG CB C 13 30.804 . . 1 . . . . . . . . 5945 1 4 . 1 1 1 1 ARG HB2 H 1 1.919 . . 2 . . . . . . . . 5945 1 5 . 1 1 1 1 ARG CG C 13 26.019 . . 1 . . . . . . . . 5945 1 6 . 1 1 1 1 ARG HG2 H 1 1.660 . . 1 . . . . . . . . 5945 1 7 . 1 1 1 1 ARG HG3 H 1 1.629 . . 1 . . . . . . . . 5945 1 8 . 1 1 1 1 ARG CD C 13 43.109 . . 1 . . . . . . . . 5945 1 9 . 1 1 1 1 ARG HD2 H 1 3.188 . . 2 . . . . . . . . 5945 1 10 . 1 1 2 2 ASN H H 1 8.989 . . 1 . . . . . . . . 5945 1 11 . 1 1 2 2 ASN N N 15 122.641 . . 1 . . . . . . . . 5945 1 12 . 1 1 2 2 ASN CA C 13 53.148 . . 1 . . . . . . . . 5945 1 13 . 1 1 2 2 ASN HA H 1 4.767 . . 1 . . . . . . . . 5945 1 14 . 1 1 2 2 ASN CB C 13 38.666 . . 1 . . . . . . . . 5945 1 15 . 1 1 2 2 ASN HB2 H 1 2.846 . . 1 . . . . . . . . 5945 1 16 . 1 1 2 2 ASN HB3 H 1 2.785 . . 1 . . . . . . . . 5945 1 17 . 1 1 3 3 ARG H H 1 8.610 . . 1 . . . . . . . . 5945 1 18 . 1 1 3 3 ARG N N 15 122.870 . . 1 . . . . . . . . 5945 1 19 . 1 1 3 3 ARG CA C 13 55.921 . . 1 . . . . . . . . 5945 1 20 . 1 1 3 3 ARG HA H 1 4.346 . . 1 . . . . . . . . 5945 1 21 . 1 1 3 3 ARG CB C 13 30.804 . . 1 . . . . . . . . 5945 1 22 . 1 1 3 3 ARG HB2 H 1 1.851 . . 1 . . . . . . . . 5945 1 23 . 1 1 3 3 ARG HB3 H 1 1.730 . . 1 . . . . . . . . 5945 1 24 . 1 1 3 3 ARG CG C 13 27.045 . . 1 . . . . . . . . 5945 1 25 . 1 1 3 3 ARG HG2 H 1 1.653 . . 2 . . . . . . . . 5945 1 26 . 1 1 3 3 ARG CD C 13 43.109 . . 1 . . . . . . . . 5945 1 27 . 1 1 3 3 ARG HD2 H 1 3.184 . . 2 . . . . . . . . 5945 1 28 . 1 1 4 4 ARG H H 1 8.388 . . 1 . . . . . . . . 5945 1 29 . 1 1 4 4 ARG N N 15 122.870 . . 1 . . . . . . . . 5945 1 30 . 1 1 4 4 ARG CA C 13 56.041 . . 1 . . . . . . . . 5945 1 31 . 1 1 4 4 ARG HA H 1 4.273 . . 1 . . . . . . . . 5945 1 32 . 1 1 4 4 ARG CB C 13 30.804 . . 1 . . . . . . . . 5945 1 33 . 1 1 4 4 ARG HB2 H 1 1.784 . . 1 . . . . . . . . 5945 1 34 . 1 1 4 4 ARG HB3 H 1 1.740 . . 1 . . . . . . . . 5945 1 35 . 1 1 4 4 ARG CG C 13 27.045 . . 1 . . . . . . . . 5945 1 36 . 1 1 4 4 ARG HG2 H 1 1.582 . . 1 . . . . . . . . 5945 1 37 . 1 1 4 4 ARG HG3 H 1 1.544 . . 1 . . . . . . . . 5945 1 38 . 1 1 4 4 ARG CD C 13 43.109 . . 1 . . . . . . . . 5945 1 39 . 1 1 4 4 ARG HD2 H 1 3.057 . . 2 . . . . . . . . 5945 1 40 . 1 1 5 5 ARG H H 1 8.116 . . 1 . . . . . . . . 5945 1 41 . 1 1 5 5 ARG N N 15 123.745 . . 1 . . . . . . . . 5945 1 42 . 1 1 5 5 ARG CA C 13 55.759 . . 1 . . . . . . . . 5945 1 43 . 1 1 5 5 ARG HA H 1 4.164 . . 1 . . . . . . . . 5945 1 44 . 1 1 5 5 ARG CB C 13 30.121 . . 1 . . . . . . . . 5945 1 45 . 1 1 5 5 ARG HB2 H 1 1.378 . . 1 . . . . . . . . 5945 1 46 . 1 1 5 5 ARG HB3 H 1 1.213 . . 1 . . . . . . . . 5945 1 47 . 1 1 5 5 ARG CG C 13 26.703 . . 1 . . . . . . . . 5945 1 48 . 1 1 5 5 ARG HG2 H 1 1.290 . . 1 . . . . . . . . 5945 1 49 . 1 1 5 5 ARG HG3 H 1 1.125 . . 1 . . . . . . . . 5945 1 50 . 1 1 5 5 ARG CD C 13 42.767 . . 1 . . . . . . . . 5945 1 51 . 1 1 5 5 ARG HD2 H 1 2.918 . . 2 . . . . . . . . 5945 1 52 . 1 1 6 6 VAL H H 1 7.500 . . 1 . . . . . . . . 5945 1 53 . 1 1 6 6 VAL N N 15 115.114 . . 1 . . . . . . . . 5945 1 54 . 1 1 6 6 VAL CA C 13 58.883 . . 1 . . . . . . . . 5945 1 55 . 1 1 6 6 VAL HA H 1 4.801 . . 1 . . . . . . . . 5945 1 56 . 1 1 6 6 VAL CB C 13 35.248 . . 1 . . . . . . . . 5945 1 57 . 1 1 6 6 VAL HB H 1 2.366 . . 1 . . . . . . . . 5945 1 58 . 1 1 6 6 VAL CG1 C 13 21.576 . . 1 . . . . . . . . 5945 1 59 . 1 1 6 6 VAL HG11 H 1 0.812 . . 1 . . . . . . . . 5945 1 60 . 1 1 6 6 VAL HG12 H 1 0.812 . . 1 . . . . . . . . 5945 1 61 . 1 1 6 6 VAL HG13 H 1 0.812 . . 1 . . . . . . . . 5945 1 62 . 1 1 6 6 VAL CG2 C 13 21.908 . . 1 . . . . . . . . 5945 1 63 . 1 1 6 6 VAL HG21 H 1 0.741 . . 1 . . . . . . . . 5945 1 64 . 1 1 6 6 VAL HG22 H 1 0.741 . . 1 . . . . . . . . 5945 1 65 . 1 1 6 6 VAL HG23 H 1 0.741 . . 1 . . . . . . . . 5945 1 66 . 1 1 7 7 CYS H H 1 8.629 . . 1 . . . . . . . . 5945 1 67 . 1 1 7 7 CYS N N 15 123.745 . . 1 . . . . . . . . 5945 1 68 . 1 1 7 7 CYS CA C 13 60.665 . . 1 . . . . . . . . 5945 1 69 . 1 1 7 7 CYS HA H 1 4.513 . . 1 . . . . . . . . 5945 1 70 . 1 1 7 7 CYS CB C 13 30.121 . . 1 . . . . . . . . 5945 1 71 . 1 1 7 7 CYS HB2 H 1 2.808 . . 2 . . . . . . . . 5945 1 72 . 1 1 8 8 LYS H H 1 9.030 . . 1 . . . . . . . . 5945 1 73 . 1 1 8 8 LYS N N 15 130.864 . . 1 . . . . . . . . 5945 1 74 . 1 1 8 8 LYS CA C 13 54.504 . . 1 . . . . . . . . 5945 1 75 . 1 1 8 8 LYS HA H 1 4.666 . . 1 . . . . . . . . 5945 1 76 . 1 1 8 8 LYS CB C 13 32.172 . . 1 . . . . . . . . 5945 1 77 . 1 1 8 8 LYS HB2 H 1 2.092 . . 1 . . . . . . . . 5945 1 78 . 1 1 8 8 LYS HB3 H 1 1.649 . . 1 . . . . . . . . 5945 1 79 . 1 1 8 8 LYS CG C 13 23.968 . . 1 . . . . . . . . 5945 1 80 . 1 1 8 8 LYS HG2 H 1 1.523 . . 1 . . . . . . . . 5945 1 81 . 1 1 8 8 LYS HG3 H 1 1.469 . . 1 . . . . . . . . 5945 1 82 . 1 1 8 8 LYS CD C 13 28.754 . . 1 . . . . . . . . 5945 1 83 . 1 1 8 8 LYS HD2 H 1 1.700 . . 2 . . . . . . . . 5945 1 84 . 1 1 8 8 LYS CE C 13 41.742 . . 1 . . . . . . . . 5945 1 85 . 1 1 8 8 LYS HE2 H 1 2.971 . . 1 . . . . . . . . 5945 1 86 . 1 1 9 9 CYS H H 1 9.882 . . 1 . . . . . . . . 5945 1 87 . 1 1 9 9 CYS N N 15 129.651 . . 1 . . . . . . . . 5945 1 88 . 1 1 9 9 CYS CA C 13 60.641 . . 1 . . . . . . . . 5945 1 89 . 1 1 9 9 CYS HA H 1 4.201 . . 1 . . . . . . . . 5945 1 90 . 1 1 9 9 CYS CB C 13 28.070 . . 1 . . . . . . . . 5945 1 91 . 1 1 9 9 CYS HB2 H 1 2.936 . . 1 . . . . . . . . 5945 1 92 . 1 1 9 9 CYS HB3 H 1 2.452 . . 1 . . . . . . . . 5945 1 93 . 1 1 10 10 PRO CA C 13 63.760 . . 1 . . . . . . . . 5945 1 94 . 1 1 10 10 PRO HA H 1 4.334 . . 1 . . . . . . . . 5945 1 95 . 1 1 10 10 PRO CB C 13 31.583 . . 1 . . . . . . . . 5945 1 96 . 1 1 10 10 PRO HB2 H 1 2.328 . . 1 . . . . . . . . 5945 1 97 . 1 1 10 10 PRO CG C 13 27.417 . . 1 . . . . . . . . 5945 1 98 . 1 1 10 10 PRO CD C 13 50.219 . . 1 . . . . . . . . 5945 1 99 . 1 1 10 10 PRO HD2 H 1 3.884 . . 1 . . . . . . . . 5945 1 100 . 1 1 10 10 PRO HD3 H 1 3.717 . . 1 . . . . . . . . 5945 1 101 . 1 1 11 11 ARG H H 1 7.944 . . 1 . . . . . . . . 5945 1 102 . 1 1 11 11 ARG N N 15 119.370 . . 1 . . . . . . . . 5945 1 103 . 1 1 11 11 ARG CA C 13 53.050 . . 1 . . . . . . . . 5945 1 104 . 1 1 11 11 ARG HA H 1 4.648 . . 1 . . . . . . . . 5945 1 105 . 1 1 11 11 ARG CB C 13 30.463 . . 1 . . . . . . . . 5945 1 106 . 1 1 11 11 ARG HB2 H 1 1.803 . . 1 . . . . . . . . 5945 1 107 . 1 1 11 11 ARG HB3 H 1 1.660 . . 1 . . . . . . . . 5945 1 108 . 1 1 11 11 ARG CG C 13 26.703 . . 1 . . . . . . . . 5945 1 109 . 1 1 11 11 ARG HG2 H 1 1.603 . . 2 . . . . . . . . 5945 1 110 . 1 1 11 11 ARG CD C 13 43.109 . . 1 . . . . . . . . 5945 1 111 . 1 1 11 11 ARG HD2 H 1 3.221 . . 2 . . . . . . . . 5945 1 112 . 1 1 12 12 PRO CA C 13 62.915 . . 1 . . . . . . . . 5945 1 113 . 1 1 12 12 PRO HA H 1 4.474 . . 1 . . . . . . . . 5945 1 114 . 1 1 12 12 PRO CB C 13 32.513 . . 1 . . . . . . . . 5945 1 115 . 1 1 12 12 PRO HB2 H 1 2.553 . . 1 . . . . . . . . 5945 1 116 . 1 1 12 12 PRO HB3 H 1 1.780 . . 1 . . . . . . . . 5945 1 117 . 1 1 12 12 PRO CG C 13 27.386 . . 1 . . . . . . . . 5945 1 118 . 1 1 12 12 PRO HG2 H 1 2.103 . . 1 . . . . . . . . 5945 1 119 . 1 1 12 12 PRO HG3 H 1 1.997 . . 1 . . . . . . . . 5945 1 120 . 1 1 12 12 PRO CD C 13 50.629 . . 1 . . . . . . . . 5945 1 121 . 1 1 12 12 PRO HD2 H 1 3.633 . . 1 . . . . . . . . 5945 1 122 . 1 1 12 12 PRO HD3 H 1 3.589 . . 1 . . . . . . . . 5945 1 123 . 1 1 13 13 VAL H H 1 8.227 . . 1 . . . . . . . . 5945 1 124 . 1 1 13 13 VAL N N 15 123.307 . . 1 . . . . . . . . 5945 1 125 . 1 1 13 13 VAL CA C 13 61.990 . . 1 . . . . . . . . 5945 1 126 . 1 1 13 13 VAL HA H 1 4.169 . . 1 . . . . . . . . 5945 1 127 . 1 1 13 13 VAL CB C 13 33.197 . . 1 . . . . . . . . 5945 1 128 . 1 1 13 13 VAL HB H 1 1.972 . . 1 . . . . . . . . 5945 1 129 . 1 1 13 13 VAL CG1 C 13 20.892 . . 1 . . . . . . . . 5945 1 130 . 1 1 13 13 VAL HG11 H 1 0.988 . . 1 . . . . . . . . 5945 1 131 . 1 1 13 13 VAL HG12 H 1 0.988 . . 1 . . . . . . . . 5945 1 132 . 1 1 13 13 VAL HG13 H 1 0.988 . . 1 . . . . . . . . 5945 1 133 . 1 1 13 13 VAL CG2 C 13 20.892 . . 1 . . . . . . . . 5945 1 134 . 1 1 13 13 VAL HG21 H 1 0.906 . . 1 . . . . . . . . 5945 1 135 . 1 1 13 13 VAL HG22 H 1 0.906 . . 1 . . . . . . . . 5945 1 136 . 1 1 13 13 VAL HG23 H 1 0.906 . . 1 . . . . . . . . 5945 1 137 . 1 1 14 14 VAL H H 1 8.305 . . 1 . . . . . . . . 5945 1 138 . 1 1 14 14 VAL N N 15 125.495 . . 1 . . . . . . . . 5945 1 139 . 1 1 14 14 VAL CA C 13 61.542 . . 1 . . . . . . . . 5945 1 140 . 1 1 14 14 VAL HA H 1 4.244 . . 1 . . . . . . . . 5945 1 141 . 1 1 14 14 VAL CB C 13 33.197 . . 1 . . . . . . . . 5945 1 142 . 1 1 14 14 VAL HB H 1 2.011 . . 1 . . . . . . . . 5945 1 143 . 1 1 14 14 VAL CG1 C 13 20.892 . . 1 . . . . . . . . 5945 1 144 . 1 1 14 14 VAL CG2 C 13 20.780 . . 1 . . . . . . . . 5945 1 145 . 1 1 14 14 VAL HG11 H 1 0.905 . . 1 . . . . . . . . 5945 1 146 . 1 1 14 14 VAL HG12 H 1 0.905 . . 1 . . . . . . . . 5945 1 147 . 1 1 14 14 VAL HG13 H 1 0.905 . . 1 . . . . . . . . 5945 1 148 . 1 1 15 15 LYS H H 1 8.712 . . 1 . . . . . . . . 5945 1 149 . 1 1 15 15 LYS N N 15 127.026 . . 1 . . . . . . . . 5945 1 150 . 1 1 15 15 LYS CA C 13 56.188 . . 1 . . . . . . . . 5945 1 151 . 1 1 15 15 LYS HA H 1 4.367 . . 1 . . . . . . . . 5945 1 152 . 1 1 15 15 LYS CB C 13 33.001 . . 1 . . . . . . . . 5945 1 153 . 1 1 15 15 LYS HB2 H 1 1.845 . . 2 . . . . . . . . 5945 1 154 . 1 1 15 15 LYS CG C 13 24.483 . . 1 . . . . . . . . 5945 1 155 . 1 1 15 15 LYS HG2 H 1 1.438 . . 2 . . . . . . . . 5945 1 156 . 1 1 15 15 LYS CD C 13 29.046 . . 1 . . . . . . . . 5945 1 157 . 1 1 15 15 LYS HD2 H 1 1.702 . . 2 . . . . . . . . 5945 1 158 . 1 1 15 15 LYS CE C 13 41.942 . . 1 . . . . . . . . 5945 1 159 . 1 1 15 15 LYS HE2 H 1 3.001 . . 1 . . . . . . . . 5945 1 160 . 1 1 16 16 SER H H 1 8.482 . . 1 . . . . . . . . 5945 1 161 . 1 1 16 16 SER N N 15 118.932 . . 1 . . . . . . . . 5945 1 162 . 1 1 16 16 SER CA C 13 58.259 . . 1 . . . . . . . . 5945 1 163 . 1 1 16 16 SER HA H 1 4.478 . . 1 . . . . . . . . 5945 1 164 . 1 1 16 16 SER CB C 13 59.867 . . 1 . . . . . . . . 5945 1 165 . 1 1 16 16 SER HB2 H 1 3.906 . . 1 . . . . . . . . 5945 1 166 . 1 1 16 16 SER HB3 H 1 3.872 . . 1 . . . . . . . . 5945 1 167 . 1 1 17 17 GLY H H 1 8.489 . . 1 . . . . . . . . 5945 1 168 . 1 1 17 17 GLY N N 15 111.495 . . 1 . . . . . . . . 5945 1 169 . 1 1 17 17 GLY CA C 13 45.198 . . 1 . . . . . . . . 5945 1 170 . 1 1 17 17 GLY HA2 H 1 4.014 . . 2 . . . . . . . . 5945 1 171 . 1 1 18 18 ASP H H 1 8.308 . . 1 . . . . . . . . 5945 1 172 . 1 1 18 18 ASP N N 15 120.901 . . 1 . . . . . . . . 5945 1 173 . 1 1 18 18 ASP CA C 13 54.260 . . 1 . . . . . . . . 5945 1 174 . 1 1 18 18 ASP HA H 1 4.636 . . 1 . . . . . . . . 5945 1 175 . 1 1 18 18 ASP CB C 13 40.717 . . 1 . . . . . . . . 5945 1 176 . 1 1 18 18 ASP HB2 H 1 2.721 . . 1 . . . . . . . . 5945 1 177 . 1 1 18 18 ASP HB3 H 1 2.645 . . 1 . . . . . . . . 5945 1 178 . 1 1 19 19 LYS H H 1 7.881 . . 1 . . . . . . . . 5945 1 179 . 1 1 19 19 LYS N N 15 125.932 . . 1 . . . . . . . . 5945 1 180 . 1 1 19 19 LYS CA C 13 57.425 . . 1 . . . . . . . . 5945 1 181 . 1 1 19 19 LYS HA H 1 4.192 . . 1 . . . . . . . . 5945 1 182 . 1 1 19 19 LYS CB C 13 33.539 . . 1 . . . . . . . . 5945 1 183 . 1 1 19 19 LYS HB2 H 1 1.849 . . 1 . . . . . . . . 5945 1 184 . 1 1 19 19 LYS HB3 H 1 1.737 . . 1 . . . . . . . . 5945 1 185 . 1 1 19 19 LYS CG C 13 24.310 . . 1 . . . . . . . . 5945 1 186 . 1 1 19 19 LYS HG2 H 1 1.413 . . 2 . . . . . . . . 5945 1 187 . 1 1 19 19 LYS CD C 13 28.754 . . 1 . . . . . . . . 5945 1 188 . 1 1 19 19 LYS HD2 H 1 1.690 . . 2 . . . . . . . . 5945 1 189 . 1 1 19 19 LYS CE C 13 41.742 . . 1 . . . . . . . . 5945 1 190 . 1 1 19 19 LYS HE2 H 1 3.004 . . 1 . . . . . . . . 5945 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5945 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; A minor conformational species with different chemical shifts was noted for residues Glu 10 - Ile 17 ; _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 . 5945 2 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 . 2 2 2 2 HIS CA C 13 53.705 . . 1 . . . . . . . . 5945 2 2 . 2 2 2 2 HIS HA H 1 5.061 . . 1 . . . . . . . . 5945 2 3 . 2 2 2 2 HIS CB C 13 28.754 . . 1 . . . . . . . . 5945 2 4 . 2 2 2 2 HIS HB2 H 1 3.298 . . 1 . . . . . . . . 5945 2 5 . 2 2 2 2 HIS HB3 H 1 3.130 . . 1 . . . . . . . . 5945 2 6 . 2 2 3 3 PRO CA C 13 63.805 . . 1 . . . . . . . . 5945 2 7 . 2 2 3 3 PRO HA H 1 4.389 . . 1 . . . . . . . . 5945 2 8 . 2 2 3 3 PRO CB C 13 31.830 . . 1 . . . . . . . . 5945 2 9 . 2 2 3 3 PRO HB2 H 1 2.316 . . 1 . . . . . . . . 5945 2 10 . 2 2 3 3 PRO HB3 H 1 1.942 . . 1 . . . . . . . . 5945 2 11 . 2 2 3 3 PRO CG C 13 27.386 . . 1 . . . . . . . . 5945 2 12 . 2 2 3 3 PRO HG2 H 1 2.033 . . 2 . . . . . . . . 5945 2 13 . 2 2 3 3 PRO CD C 13 50.629 . . 1 . . . . . . . . 5945 2 14 . 2 2 3 3 PRO HD2 H 1 3.773 . . 1 . . . . . . . . 5945 2 15 . 2 2 3 3 PRO HD3 H 1 3.634 . . 1 . . . . . . . . 5945 2 16 . 2 2 4 4 GLU H H 1 8.868 . . 1 . . . . . . . . 5945 2 17 . 2 2 4 4 GLU N N 15 120.245 . . 1 . . . . . . . . 5945 2 18 . 2 2 4 4 GLU CA C 13 56.946 . . 1 . . . . . . . . 5945 2 19 . 2 2 4 4 GLU HA H 1 4.199 . . 1 . . . . . . . . 5945 2 20 . 2 2 4 4 GLU CB C 13 29.090 . . 1 . . . . . . . . 5945 2 21 . 2 2 4 4 GLU HB2 H 1 2.020 . . 2 . . . . . . . . 5945 2 22 . 2 2 4 4 GLU CG C 13 35.404 . . 1 . . . . . . . . 5945 2 23 . 2 2 4 4 GLU HG2 H 1 2.323 . . 2 . . . . . . . . 5945 2 24 . 2 2 5 5 ASP H H 1 8.174 . . 1 . . . . . . . . 5945 2 25 . 2 2 5 5 ASP N N 15 120.682 . . 1 . . . . . . . . 5945 2 26 . 2 2 5 5 ASP CA C 13 54.444 . . 1 . . . . . . . . 5945 2 27 . 2 2 5 5 ASP HA H 1 4.574 . . 1 . . . . . . . . 5945 2 28 . 2 2 5 5 ASP CB C 13 40.595 . . 1 . . . . . . . . 5945 2 29 . 2 2 5 5 ASP HB2 H 1 2.637 . . 2 . . . . . . . . 5945 2 30 . 2 2 6 6 ASP H H 1 8.162 . . 1 . . . . . . . . 5945 2 31 . 2 2 6 6 ASP N N 15 120.245 . . 1 . . . . . . . . 5945 2 32 . 2 2 6 6 ASP CA C 13 54.481 . . 1 . . . . . . . . 5945 2 33 . 2 2 6 6 ASP HA H 1 4.568 . . 1 . . . . . . . . 5945 2 34 . 2 2 6 6 ASP CB C 13 40.375 . . 1 . . . . . . . . 5945 2 35 . 2 2 6 6 ASP HB2 H 1 2.674 . . 2 . . . . . . . . 5945 2 36 . 2 2 7 7 TRP H H 1 7.987 . . 1 . . . . . . . . 5945 2 37 . 2 2 7 7 TRP N N 15 121.120 . . 1 . . . . . . . . 5945 2 38 . 2 2 7 7 TRP CA C 13 57.474 . . 1 . . . . . . . . 5945 2 39 . 2 2 7 7 TRP HA H 1 4.621 . . 1 . . . . . . . . 5945 2 40 . 2 2 7 7 TRP CB C 13 29.095 . . 1 . . . . . . . . 5945 2 41 . 2 2 7 7 TRP HB2 H 1 3.324 . . 1 . . . . . . . . 5945 2 42 . 2 2 7 7 TRP HB3 H 1 3.256 . . 1 . . . . . . . . 5945 2 43 . 2 2 7 7 TRP HD1 H 1 7.292 . . 1 . . . . . . . . 5945 2 44 . 2 2 7 7 TRP NE1 N 15 129.989 . . 1 . . . . . . . . 5945 2 45 . 2 2 7 7 TRP HE1 H 1 10.205 . . 1 . . . . . . . . 5945 2 46 . 2 2 7 7 TRP HE3 H 1 7.576 . . 1 . . . . . . . . 5945 2 47 . 2 2 7 7 TRP HZ2 H 1 7.455 . . 1 . . . . . . . . 5945 2 48 . 2 2 7 7 TRP HZ3 H 1 7.092 . . 1 . . . . . . . . 5945 2 49 . 2 2 7 7 TRP HH2 H 1 7.172 . . 1 . . . . . . . . 5945 2 50 . 2 2 8 8 LEU H H 1 7.776 . . 1 . . . . . . . . 5945 2 51 . 2 2 8 8 LEU N N 15 122.432 . . 1 . . . . . . . . 5945 2 52 . 2 2 8 8 LEU CA C 13 55.254 . . 1 . . . . . . . . 5945 2 53 . 2 2 8 8 LEU HA H 1 4.149 . . 1 . . . . . . . . 5945 2 54 . 2 2 8 8 LEU CB C 13 42.084 . . 1 . . . . . . . . 5945 2 55 . 2 2 8 8 LEU HB2 H 1 1.497 . . 1 . . . . . . . . 5945 2 56 . 2 2 8 8 LEU HB3 H 1 1.437 . . 1 . . . . . . . . 5945 2 57 . 2 2 8 8 LEU CG C 13 26.703 . . 1 . . . . . . . . 5945 2 58 . 2 2 8 8 LEU CD1 C 13 24.994 . . 1 . . . . . . . . 5945 2 59 . 2 2 8 8 LEU HD11 H 1 0.818 . . 1 . . . . . . . . 5945 2 60 . 2 2 8 8 LEU HD12 H 1 0.818 . . 1 . . . . . . . . 5945 2 61 . 2 2 8 8 LEU HD13 H 1 0.818 . . 1 . . . . . . . . 5945 2 62 . 2 2 8 8 LEU CD2 C 13 23.285 . . 1 . . . . . . . . 5945 2 63 . 2 2 8 8 LEU HD21 H 1 0.698 . . 1 . . . . . . . . 5945 2 64 . 2 2 8 8 LEU HD22 H 1 0.698 . . 1 . . . . . . . . 5945 2 65 . 2 2 8 8 LEU HD23 H 1 0.698 . . 1 . . . . . . . . 5945 2 66 . 2 2 8 8 LEU HG H 1 1.260 . . 1 . . . . . . . . 5945 2 67 . 2 2 9 9 GLU H H 1 7.964 . . 1 . . . . . . . . 5945 2 68 . 2 2 9 9 GLU N N 15 119.589 . . 1 . . . . . . . . 5945 2 69 . 2 2 9 9 GLU CA C 13 56.553 . . 1 . . . . . . . . 5945 2 70 . 2 2 9 9 GLU HA H 1 4.196 . . 1 . . . . . . . . 5945 2 71 . 2 2 9 9 GLU CB C 13 29.779 . . 1 . . . . . . . . 5945 2 72 . 2 2 9 9 GLU HB2 H 1 2.050 . . 1 . . . . . . . . 5945 2 73 . 2 2 9 9 GLU HB3 H 1 1.943 . . 1 . . . . . . . . 5945 2 74 . 2 2 9 9 GLU CG C 13 35.590 . . 1 . . . . . . . . 5945 2 75 . 2 2 9 9 GLU HG2 H 1 2.316 . . 2 . . . . . . . . 5945 2 76 . 2 2 10 10 ASN H H 1 8.309 . . 1 . . . . . . . . 5945 2 77 . 2 2 10 10 ASN N N 15 118.495 . . 1 . . . . . . . . 5945 2 78 . 2 2 10 10 ASN CA C 13 53.264 . . 1 . . . . . . . . 5945 2 79 . 2 2 10 10 ASN HA H 1 4.707 . . 1 . . . . . . . . 5945 2 80 . 2 2 10 10 ASN CB C 13 38.666 . . 1 . . . . . . . . 5945 2 81 . 2 2 10 10 ASN HB2 H 1 2.843 . . 1 . . . . . . . . 5945 2 82 . 2 2 10 10 ASN HB3 H 1 2.741 . . 1 . . . . . . . . 5945 2 83 . 2 2 11 11 ILE H H 1 7.697 . . 1 . . . . . . . . 5945 2 84 . 2 2 11 11 ILE N N 15 120.026 . . 1 . . . . . . . . 5945 2 85 . 2 2 11 11 ILE CA C 13 60.289 . . 1 . . . . . . . . 5945 2 86 . 2 2 11 11 ILE HA H 1 4.297 . . 1 . . . . . . . . 5945 2 87 . 2 2 11 11 ILE CB C 13 39.349 . . 1 . . . . . . . . 5945 2 88 . 2 2 11 11 ILE HB H 1 1.864 . . 1 . . . . . . . . 5945 2 89 . 2 2 11 11 ILE CG2 C 13 21.566 . . 1 . . . . . . . . 5945 2 90 . 2 2 11 11 ILE CG1 C 13 27.045 . . 1 . . . . . . . . 5945 2 91 . 2 2 11 11 ILE HG12 H 1 1.431 . . 1 . . . . . . . . 5945 2 92 . 2 2 11 11 ILE HG13 H 1 1.195 . . 1 . . . . . . . . 5945 2 93 . 2 2 11 11 ILE CD1 C 13 16.781 . . 1 . . . . . . . . 5945 2 94 . 2 2 11 11 ILE HD11 H 1 0.829 . . 1 . . . . . . . . 5945 2 95 . 2 2 11 11 ILE HD12 H 1 0.829 . . 1 . . . . . . . . 5945 2 96 . 2 2 11 11 ILE HD13 H 1 0.829 . . 1 . . . . . . . . 5945 2 97 . 2 2 11 11 ILE HG21 H 1 0.894 . . 1 . . . . . . . . 5945 2 98 . 2 2 11 11 ILE HG22 H 1 0.894 . . 1 . . . . . . . . 5945 2 99 . 2 2 11 11 ILE HG23 H 1 0.894 . . 1 . . . . . . . . 5945 2 100 . 2 2 12 12 ASP H H 1 8.572 . . 1 . . . . . . . . 5945 2 101 . 2 2 12 12 ASP N N 15 125.057 . . 1 . . . . . . . . 5945 2 102 . 2 2 12 12 ASP CA C 13 53.999 . . 1 . . . . . . . . 5945 2 103 . 2 2 12 12 ASP HA H 1 4.740 . . 1 . . . . . . . . 5945 2 104 . 2 2 12 12 ASP CB C 13 41.742 . . 1 . . . . . . . . 5945 2 105 . 2 2 12 12 ASP HB2 H 1 2.670 . . 2 . . . . . . . . 5945 2 106 . 2 2 13 13 VAL H H 1 8.274 . . 1 . . . . . . . . 5945 2 107 . 2 2 13 13 VAL N N 15 119.807 . . 1 . . . . . . . . 5945 2 108 . 2 2 13 13 VAL CA C 13 60.854 . . 1 . . . . . . . . 5945 2 109 . 2 2 13 13 VAL HA H 1 4.196 . . 1 . . . . . . . . 5945 2 110 . 2 2 13 13 VAL CB C 13 33.881 . . 1 . . . . . . . . 5945 2 111 . 2 2 13 13 VAL HB H 1 1.753 . . 1 . . . . . . . . 5945 2 112 . 2 2 13 13 VAL CG1 C 13 20.892 . . 1 . . . . . . . . 5945 2 113 . 2 2 13 13 VAL HG11 H 1 0.786 . . 1 . . . . . . . . 5945 2 114 . 2 2 13 13 VAL HG12 H 1 0.786 . . 1 . . . . . . . . 5945 2 115 . 2 2 13 13 VAL HG13 H 1 0.786 . . 1 . . . . . . . . 5945 2 116 . 2 2 13 13 VAL CG2 C 13 20.892 . . 1 . . . . . . . . 5945 2 117 . 2 2 13 13 VAL HG21 H 1 0.677 . . 1 . . . . . . . . 5945 2 118 . 2 2 13 13 VAL HG22 H 1 0.677 . . 1 . . . . . . . . 5945 2 119 . 2 2 13 13 VAL HG23 H 1 0.677 . . 1 . . . . . . . . 5945 2 120 . 2 2 14 14 CYS H H 1 8.202 . . 1 . . . . . . . . 5945 2 121 . 2 2 14 14 CYS N N 15 129.432 . . 1 . . . . . . . . 5945 2 122 . 2 2 14 14 CYS CA C 13 59.247 . . 1 . . . . . . . . 5945 2 123 . 2 2 14 14 CYS HA H 1 4.432 . . 1 . . . . . . . . 5945 2 124 . 2 2 14 14 CYS CB C 13 32.172 . . 1 . . . . . . . . 5945 2 125 . 2 2 14 14 CYS HB2 H 1 3.509 . . 1 . . . . . . . . 5945 2 126 . 2 2 14 14 CYS HB3 H 1 3.153 . . 1 . . . . . . . . 5945 2 127 . 2 2 15 15 GLU H H 1 9.429 . . 1 . . . . . . . . 5945 2 128 . 2 2 15 15 GLU N N 15 128.995 . . 1 . . . . . . . . 5945 2 129 . 2 2 15 15 GLU CA C 13 57.685 . . 1 . . . . . . . . 5945 2 130 . 2 2 15 15 GLU HA H 1 4.059 . . 1 . . . . . . . . 5945 2 131 . 2 2 15 15 GLU CB C 13 29.779 . . 1 . . . . . . . . 5945 2 132 . 2 2 15 15 GLU HB2 H 1 2.095 . . 1 . . . . . . . . 5945 2 133 . 2 2 15 15 GLU HB3 H 1 1.908 . . 1 . . . . . . . . 5945 2 134 . 2 2 15 15 GLU CG C 13 35.590 . . 1 . . . . . . . . 5945 2 135 . 2 2 15 15 GLU HG2 H 1 2.374 . . 2 . . . . . . . . 5945 2 136 . 2 2 16 16 ASN H H 1 9.557 . . 1 . . . . . . . . 5945 2 137 . 2 2 16 16 ASN N N 15 120.245 . . 1 . . . . . . . . 5945 2 138 . 2 2 16 16 ASN CA C 13 55.017 . . 1 . . . . . . . . 5945 2 139 . 2 2 16 16 ASN HA H 1 4.655 . . 1 . . . . . . . . 5945 2 140 . 2 2 16 16 ASN CB C 13 39.691 . . 1 . . . . . . . . 5945 2 141 . 2 2 16 16 ASN HB2 H 1 2.874 . . 2 . . . . . . . . 5945 2 142 . 2 2 17 17 CYS H H 1 8.558 . . 1 . . . . . . . . 5945 2 143 . 2 2 17 17 CYS N N 15 118.714 . . 1 . . . . . . . . 5945 2 144 . 2 2 17 17 CYS CA C 13 58.100 . . 1 . . . . . . . . 5945 2 145 . 2 2 17 17 CYS HA H 1 4.570 . . 1 . . . . . . . . 5945 2 146 . 2 2 17 17 CYS CB C 13 31.488 . . 1 . . . . . . . . 5945 2 147 . 2 2 17 17 CYS HB2 H 1 3.179 . . 1 . . . . . . . . 5945 2 148 . 2 2 17 17 CYS HB3 H 1 2.642 . . 1 . . . . . . . . 5945 2 149 . 2 2 18 18 HIS H H 1 7.504 . . 1 . . . . . . . . 5945 2 150 . 2 2 18 18 HIS N N 15 113.901 . . 1 . . . . . . . . 5945 2 151 . 2 2 18 18 HIS CA C 13 56.556 . . 1 . . . . . . . . 5945 2 152 . 2 2 18 18 HIS HA H 1 4.368 . . 1 . . . . . . . . 5945 2 153 . 2 2 18 18 HIS CB C 13 25.336 . . 1 . . . . . . . . 5945 2 154 . 2 2 18 18 HIS HB2 H 1 3.351 . . 1 . . . . . . . . 5945 2 155 . 2 2 18 18 HIS HB3 H 1 3.219 . . 1 . . . . . . . . 5945 2 156 . 2 2 18 18 HIS HD2 H 1 6.980 . . 1 . . . . . . . . 5945 2 157 . 2 2 19 19 TYR H H 1 8.261 . . 1 . . . . . . . . 5945 2 158 . 2 2 19 19 TYR N N 15 119.807 . . 1 . . . . . . . . 5945 2 159 . 2 2 19 19 TYR CA C 13 55.484 . . 1 . . . . . . . . 5945 2 160 . 2 2 19 19 TYR HA H 1 5.223 . . 1 . . . . . . . . 5945 2 161 . 2 2 19 19 TYR CB C 13 37.640 . . 1 . . . . . . . . 5945 2 162 . 2 2 19 19 TYR HB2 H 1 2.992 . . 1 . . . . . . . . 5945 2 163 . 2 2 19 19 TYR HB3 H 1 2.920 . . 1 . . . . . . . . 5945 2 164 . 2 2 19 19 TYR HD1 H 1 7.204 . . 2 . . . . . . . . 5945 2 165 . 2 2 19 19 TYR HE1 H 1 6.836 . . 2 . . . . . . . . 5945 2 166 . 2 2 20 20 PRO CA C 13 62.898 . . 1 . . . . . . . . 5945 2 167 . 2 2 20 20 PRO HA H 1 4.711 . . 1 . . . . . . . . 5945 2 168 . 2 2 20 20 PRO CB C 13 32.721 . . 1 . . . . . . . . 5945 2 169 . 2 2 20 20 PRO HB2 H 1 2.205 . . 1 . . . . . . . . 5945 2 170 . 2 2 20 20 PRO HB3 H 1 1.840 . . 1 . . . . . . . . 5945 2 171 . 2 2 20 20 PRO CG C 13 27.779 . . 1 . . . . . . . . 5945 2 172 . 2 2 20 20 PRO HG2 H 1 2.191 . . 1 . . . . . . . . 5945 2 173 . 2 2 20 20 PRO HG3 H 1 1.956 . . 1 . . . . . . . . 5945 2 174 . 2 2 20 20 PRO CD C 13 50.643 . . 1 . . . . . . . . 5945 2 175 . 2 2 20 20 PRO HD2 H 1 4.195 . . 1 . . . . . . . . 5945 2 176 . 2 2 20 20 PRO HD3 H 1 3.955 . . 1 . . . . . . . . 5945 2 177 . 2 2 21 21 ILE H H 1 8.435 . . 1 . . . . . . . . 5945 2 178 . 2 2 21 21 ILE N N 15 123.526 . . 1 . . . . . . . . 5945 2 179 . 2 2 21 21 ILE CA C 13 61.011 . . 1 . . . . . . . . 5945 2 180 . 2 2 21 21 ILE HA H 1 4.248 . . 1 . . . . . . . . 5945 2 181 . 2 2 21 21 ILE CB C 13 38.666 . . 1 . . . . . . . . 5945 2 182 . 2 2 21 21 ILE HB H 1 1.670 . . 1 . . . . . . . . 5945 2 183 . 2 2 21 21 ILE CG2 C 13 21.224 . . 1 . . . . . . . . 5945 2 184 . 2 2 21 21 ILE CG1 C 13 28.070 . . 1 . . . . . . . . 5945 2 185 . 2 2 21 21 ILE HG12 H 1 1.695 . . 1 . . . . . . . . 5945 2 186 . 2 2 21 21 ILE HG13 H 1 1.129 . . 1 . . . . . . . . 5945 2 187 . 2 2 21 21 ILE CD1 C 13 18.490 . . 1 . . . . . . . . 5945 2 188 . 2 2 21 21 ILE HD11 H 1 0.756 . . 1 . . . . . . . . 5945 2 189 . 2 2 21 21 ILE HD12 H 1 0.756 . . 1 . . . . . . . . 5945 2 190 . 2 2 21 21 ILE HD13 H 1 0.756 . . 1 . . . . . . . . 5945 2 191 . 2 2 21 21 ILE HG21 H 1 0.859 . . 1 . . . . . . . . 5945 2 192 . 2 2 21 21 ILE HG22 H 1 0.859 . . 1 . . . . . . . . 5945 2 193 . 2 2 21 21 ILE HG23 H 1 0.859 . . 1 . . . . . . . . 5945 2 194 . 2 2 22 22 VAL H H 1 8.456 . . 1 . . . . . . . . 5945 2 195 . 2 2 22 22 VAL N N 15 126.807 . . 1 . . . . . . . . 5945 2 196 . 2 2 22 22 VAL CA C 13 59.078 . . 1 . . . . . . . . 5945 2 197 . 2 2 22 22 VAL HA H 1 4.525 . . 1 . . . . . . . . 5945 2 198 . 2 2 22 22 VAL CB C 13 32.855 . . 1 . . . . . . . . 5945 2 199 . 2 2 22 22 VAL HB H 1 2.074 . . 1 . . . . . . . . 5945 2 200 . 2 2 22 22 VAL CG1 C 13 20.892 . . 1 . . . . . . . . 5945 2 201 . 2 2 22 22 VAL HG11 H 1 0.960 . . 1 . . . . . . . . 5945 2 202 . 2 2 22 22 VAL HG12 H 1 0.960 . . 1 . . . . . . . . 5945 2 203 . 2 2 22 22 VAL HG13 H 1 0.960 . . 1 . . . . . . . . 5945 2 204 . 2 2 22 22 VAL HG21 H 1 0.918 . . 1 . . . . . . . . 5945 2 205 . 2 2 22 22 VAL HG22 H 1 0.918 . . 1 . . . . . . . . 5945 2 206 . 2 2 22 22 VAL HG23 H 1 0.918 . . 1 . . . . . . . . 5945 2 207 . 2 2 23 23 PRO CA C 13 62.811 . . 1 . . . . . . . . 5945 2 208 . 2 2 23 23 PRO HA H 1 4.437 . . 1 . . . . . . . . 5945 2 209 . 2 2 23 23 PRO CB C 13 32.172 . . 1 . . . . . . . . 5945 2 210 . 2 2 23 23 PRO HB2 H 1 2.316 . . 2 . . . . . . . . 5945 2 211 . 2 2 23 23 PRO CG C 13 27.386 . . 1 . . . . . . . . 5945 2 212 . 2 2 23 23 PRO HG2 H 1 2.022 . . 2 . . . . . . . . 5945 2 213 . 2 2 23 23 PRO CD C 13 50.970 . . 1 . . . . . . . . 5945 2 214 . 2 2 23 23 PRO HD2 H 1 3.881 . . 1 . . . . . . . . 5945 2 215 . 2 2 23 23 PRO HD3 H 1 3.698 . . 1 . . . . . . . . 5945 2 216 . 2 2 24 24 LEU H H 1 8.412 . . 1 . . . . . . . . 5945 2 217 . 2 2 24 24 LEU N N 15 123.089 . . 1 . . . . . . . . 5945 2 218 . 2 2 24 24 LEU CA C 13 55.242 . . 1 . . . . . . . . 5945 2 219 . 2 2 24 24 LEU HA H 1 4.310 . . 1 . . . . . . . . 5945 2 220 . 2 2 24 24 LEU CB C 13 42.084 . . 1 . . . . . . . . 5945 2 221 . 2 2 24 24 LEU HB2 H 1 1.627 . . 2 . . . . . . . . 5945 2 222 . 2 2 24 24 LEU CG C 13 26.703 . . 1 . . . . . . . . 5945 2 223 . 2 2 24 24 LEU CD1 C 13 24.652 . . 1 . . . . . . . . 5945 2 224 . 2 2 24 24 LEU HD11 H 1 0.948 . . 1 . . . . . . . . 5945 2 225 . 2 2 24 24 LEU HD12 H 1 0.948 . . 1 . . . . . . . . 5945 2 226 . 2 2 24 24 LEU HD13 H 1 0.948 . . 1 . . . . . . . . 5945 2 227 . 2 2 24 24 LEU CD2 C 13 23.285 . . 1 . . . . . . . . 5945 2 228 . 2 2 24 24 LEU HD21 H 1 0.898 . . 1 . . . . . . . . 5945 2 229 . 2 2 24 24 LEU HD22 H 1 0.898 . . 1 . . . . . . . . 5945 2 230 . 2 2 24 24 LEU HD23 H 1 0.898 . . 1 . . . . . . . . 5945 2 231 . 2 2 24 24 LEU HG H 1 1.701 . . 1 . . . . . . . . 5945 2 232 . 2 2 25 25 ASP H H 1 8.311 . . 1 . . . . . . . . 5945 2 233 . 2 2 25 25 ASP N N 15 120.464 . . 1 . . . . . . . . 5945 2 234 . 2 2 25 25 ASP CA C 13 53.932 . . 1 . . . . . . . . 5945 2 235 . 2 2 25 25 ASP HA H 1 4.614 . . 1 . . . . . . . . 5945 2 236 . 2 2 25 25 ASP CB C 13 40.717 . . 1 . . . . . . . . 5945 2 237 . 2 2 25 25 ASP HB2 H 1 2.742 . . 2 . . . . . . . . 5945 2 238 . 2 2 26 26 GLY H H 1 8.296 . . 1 . . . . . . . . 5945 2 239 . 2 2 26 26 GLY N N 15 109.307 . . 1 . . . . . . . . 5945 2 240 . 2 2 26 26 GLY CA C 13 45.408 . . 1 . . . . . . . . 5945 2 241 . 2 2 26 26 GLY HA2 H 1 3.956 . . 2 . . . . . . . . 5945 2 242 . 2 2 27 27 LYS H H 1 8.219 . . 1 . . . . . . . . 5945 2 243 . 2 2 27 27 LYS N N 15 121.120 . . 1 . . . . . . . . 5945 2 244 . 2 2 27 27 LYS CA C 13 56.351 . . 1 . . . . . . . . 5945 2 245 . 2 2 27 27 LYS HA H 1 4.353 . . 1 . . . . . . . . 5945 2 246 . 2 2 27 27 LYS CB C 13 32.855 . . 1 . . . . . . . . 5945 2 247 . 2 2 27 27 LYS HB2 H 1 1.877 . . 2 . . . . . . . . 5945 2 248 . 2 2 27 27 LYS CG C 13 24.652 . . 1 . . . . . . . . 5945 2 249 . 2 2 27 27 LYS HG2 H 1 1.456 . . 2 . . . . . . . . 5945 2 250 . 2 2 27 27 LYS CD C 13 28.754 . . 1 . . . . . . . . 5945 2 251 . 2 2 27 27 LYS HD2 H 1 1.706 . . 2 . . . . . . . . 5945 2 252 . 2 2 27 27 LYS CE C 13 41.742 . . 1 . . . . . . . . 5945 2 253 . 2 2 27 27 LYS HE2 H 1 3.025 . . 1 . . . . . . . . 5945 2 254 . 2 2 28 28 GLY H H 1 8.505 . . 1 . . . . . . . . 5945 2 255 . 2 2 28 28 GLY N N 15 110.401 . . 1 . . . . . . . . 5945 2 256 . 2 2 28 28 GLY CA C 13 45.289 . . 1 . . . . . . . . 5945 2 257 . 2 2 28 28 GLY HA2 H 1 4.007 . . 2 . . . . . . . . 5945 2 258 . 2 2 29 29 THR H H 1 7.701 . . 1 . . . . . . . . 5945 2 259 . 2 2 29 29 THR N N 15 118.495 . . 1 . . . . . . . . 5945 2 260 . 2 2 29 29 THR CA C 13 62.878 . . 1 . . . . . . . . 5945 2 261 . 2 2 29 29 THR HA H 1 4.200 . . 1 . . . . . . . . 5945 2 262 . 2 2 29 29 THR CB C 13 66.703 . . 1 . . . . . . . . 5945 2 263 . 2 2 29 29 THR HB H 1 4.255 . . 1 . . . . . . . . 5945 2 264 . 2 2 29 29 THR CG2 C 13 21.918 . . 1 . . . . . . . . 5945 2 265 . 2 2 29 29 THR HG21 H 1 1.162 . . 1 . . . . . . . . 5945 2 266 . 2 2 29 29 THR HG22 H 1 1.162 . . 1 . . . . . . . . 5945 2 267 . 2 2 29 29 THR HG23 H 1 1.162 . . 1 . . . . . . . . 5945 2 stop_ save_