data_27712 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27712 _Entry.Title ; 15N chemical shifts of calmodulin N-terminal lobe in complex with KN-93 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-04 _Entry.Accession_date 2018-12-04 _Entry.Last_release_date 2018-12-04 _Entry.Original_release_date 2018-12-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Jamil Saad . . . . 27712 2 Jiri Vlach . . . . 27712 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27712 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Saad Lab' . 27712 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27712 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 83 27712 '1H chemical shifts' 90 27712 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 . . 2019-04-17 2018-12-04 update BMRB 'update entry citation' 27712 1 . . 2019-02-11 2018-12-04 original author 'original release' 27712 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27712 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30753871 _Citation.Full_citation . _Citation.Title ; The KN-93 Molecule Inhibits Calcium/Calmodulin-Dependent Protein Kinase II (CaMKII) Activity by Binding to Ca ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 431 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 1440 _Citation.Page_last 1459 _Citation.Year 2019 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Melanie Wong M. H. . . 27712 1 2 Alexandra Samal A. B. . . 27712 1 3 Mike Lee M. . . . 27712 1 4 Jiri Vlach J. . . . 27712 1 5 Nikolai Novikov N. . . . 27712 1 6 Anita Niedziela-Majka A. . . . 27712 1 7 Joy Feng J. Y. . . 27712 1 8 Dmitry Koltun D. O. . . 27712 1 9 Katherine Brendza K. M. . . 27712 1 10 'Hyock Joo' Kwon H. J. . . 27712 1 11 Brian Schultz B. E. . . 27712 1 12 Roman Sakowicz R. . . . 27712 1 13 Jamil Saad J. S. . . 27712 1 14 Giuseppe Papalia G. A. . . 27712 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27712 _Assembly.ID 1 _Assembly.Name CaM-N _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 8895.7264 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CaM-N 1 $CaM-N A . yes native no no . . calmodulin 27712 1 2 'Ca, 1' 2 $entity_CA B . no native no no . . . 27712 1 3 'Ca, 2' 2 $entity_CA C . no native no no . . . 27712 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CaM-N _Entity.Sf_category entity _Entity.Sf_framecode CaM-N _Entity.Entry_ID 27712 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CaM-N _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD ; _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 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 1-80' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8895.7264 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details calmodulin _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes GenBank AAA40864.1 . AAA40864.1 . . . . . . . . . . . . . . 27712 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 1 ALA . 27712 1 2 2 ASP . 27712 1 3 3 GLN . 27712 1 4 4 LEU . 27712 1 5 5 THR . 27712 1 6 6 GLU . 27712 1 7 7 GLU . 27712 1 8 8 GLN . 27712 1 9 9 ILE . 27712 1 10 10 ALA . 27712 1 11 11 GLU . 27712 1 12 12 PHE . 27712 1 13 13 LYS . 27712 1 14 14 GLU . 27712 1 15 15 ALA . 27712 1 16 16 PHE . 27712 1 17 17 SER . 27712 1 18 18 LEU . 27712 1 19 19 PHE . 27712 1 20 20 ASP . 27712 1 21 21 LYS . 27712 1 22 22 ASP . 27712 1 23 23 GLY . 27712 1 24 24 ASP . 27712 1 25 25 GLY . 27712 1 26 26 THR . 27712 1 27 27 ILE . 27712 1 28 28 THR . 27712 1 29 29 THR . 27712 1 30 30 LYS . 27712 1 31 31 GLU . 27712 1 32 32 LEU . 27712 1 33 33 GLY . 27712 1 34 34 THR . 27712 1 35 35 VAL . 27712 1 36 36 MET . 27712 1 37 37 ARG . 27712 1 38 38 SER . 27712 1 39 39 LEU . 27712 1 40 40 GLY . 27712 1 41 41 GLN . 27712 1 42 42 ASN . 27712 1 43 43 PRO . 27712 1 44 44 THR . 27712 1 45 45 GLU . 27712 1 46 46 ALA . 27712 1 47 47 GLU . 27712 1 48 48 LEU . 27712 1 49 49 GLN . 27712 1 50 50 ASP . 27712 1 51 51 MET . 27712 1 52 52 ILE . 27712 1 53 53 ASN . 27712 1 54 54 GLU . 27712 1 55 55 VAL . 27712 1 56 56 ASP . 27712 1 57 57 ALA . 27712 1 58 58 ASP . 27712 1 59 59 GLY . 27712 1 60 60 ASN . 27712 1 61 61 GLY . 27712 1 62 62 THR . 27712 1 63 63 ILE . 27712 1 64 64 ASP . 27712 1 65 65 PHE . 27712 1 66 66 PRO . 27712 1 67 67 GLU . 27712 1 68 68 PHE . 27712 1 69 69 LEU . 27712 1 70 70 THR . 27712 1 71 71 MET . 27712 1 72 72 MET . 27712 1 73 73 ALA . 27712 1 74 74 ARG . 27712 1 75 75 LYS . 27712 1 76 76 MET . 27712 1 77 77 LYS . 27712 1 78 78 ASP . 27712 1 79 79 THR . 27712 1 80 80 ASP . 27712 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 27712 1 . ASP 2 2 27712 1 . GLN 3 3 27712 1 . LEU 4 4 27712 1 . THR 5 5 27712 1 . GLU 6 6 27712 1 . GLU 7 7 27712 1 . GLN 8 8 27712 1 . ILE 9 9 27712 1 . ALA 10 10 27712 1 . GLU 11 11 27712 1 . PHE 12 12 27712 1 . LYS 13 13 27712 1 . GLU 14 14 27712 1 . ALA 15 15 27712 1 . PHE 16 16 27712 1 . SER 17 17 27712 1 . LEU 18 18 27712 1 . PHE 19 19 27712 1 . ASP 20 20 27712 1 . LYS 21 21 27712 1 . ASP 22 22 27712 1 . GLY 23 23 27712 1 . ASP 24 24 27712 1 . GLY 25 25 27712 1 . THR 26 26 27712 1 . ILE 27 27 27712 1 . THR 28 28 27712 1 . THR 29 29 27712 1 . LYS 30 30 27712 1 . GLU 31 31 27712 1 . LEU 32 32 27712 1 . GLY 33 33 27712 1 . THR 34 34 27712 1 . VAL 35 35 27712 1 . MET 36 36 27712 1 . ARG 37 37 27712 1 . SER 38 38 27712 1 . LEU 39 39 27712 1 . GLY 40 40 27712 1 . GLN 41 41 27712 1 . ASN 42 42 27712 1 . PRO 43 43 27712 1 . THR 44 44 27712 1 . GLU 45 45 27712 1 . ALA 46 46 27712 1 . GLU 47 47 27712 1 . LEU 48 48 27712 1 . GLN 49 49 27712 1 . ASP 50 50 27712 1 . MET 51 51 27712 1 . ILE 52 52 27712 1 . ASN 53 53 27712 1 . GLU 54 54 27712 1 . VAL 55 55 27712 1 . ASP 56 56 27712 1 . ALA 57 57 27712 1 . ASP 58 58 27712 1 . GLY 59 59 27712 1 . ASN 60 60 27712 1 . GLY 61 61 27712 1 . THR 62 62 27712 1 . ILE 63 63 27712 1 . ASP 64 64 27712 1 . PHE 65 65 27712 1 . PRO 66 66 27712 1 . GLU 67 67 27712 1 . PHE 68 68 27712 1 . LEU 69 69 27712 1 . THR 70 70 27712 1 . MET 71 71 27712 1 . MET 72 72 27712 1 . ALA 73 73 27712 1 . ARG 74 74 27712 1 . LYS 75 75 27712 1 . MET 76 76 27712 1 . LYS 77 77 27712 1 . ASP 78 78 27712 1 . THR 79 79 27712 1 . ASP 80 80 27712 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 27712 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 27712 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 27712 2 CA 'Three letter code' 27712 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 1 CA $chem_comp_CA 27712 2 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 27712 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CaM-N . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 27712 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 27712 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CaM-N . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21 . . . . . pET28 . . . 27712 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 27712 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _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 Ca _Chem_comp.Formula_weight 40.078 _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 . _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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 27712 CA InChI=1S/Ca/q+2 InChI InChI 1.03 27712 CA [Ca++] SMILES CACTVS 3.341 27712 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 27712 CA [Ca+2] SMILES ACDLabs 10.04 27712 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 27712 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27712 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 27712 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27712 CA 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 CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27712 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_s1 _Sample.Sf_category sample _Sample.Sf_framecode s1 _Sample.Entry_ID 27712 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CaM-N '[[U-95% 15N]]' . . 1 $CaM-N . . 0.2 . . mM . . . . 27712 1 2 KN-93 'natural abundance' . . . . . . 0.5 . . mM . . . . 27712 1 3 Tris 'natural abundance' . . . . . . 25 . . mM . . . . 27712 1 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 27712 1 5 CaCl2 'natural abundance' . . . . . . 5 . . mM . . . . 27712 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond1 _Sample_condition_list.Entry_ID 27712 _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 'ionic strength' 0.110 . M 27712 1 pH 7.000 . pH 27712 1 pressure 1.000 . atm 27712 1 temperature 305.000 . K 27712 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 27712 _Software.ID 1 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 27712 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID analysis 27712 1 stop_ save_ save_nmrDraw _Software.Sf_category software _Software.Sf_framecode nmrDraw _Software.Entry_ID 27712 _Software.ID 2 _Software.Type . _Software.Name nmrDraw _Software.Version any _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'F. Delaglio' . . 27712 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum analysis' 27712 2 'Spectrum display' 27712 2 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 27712 _Software.ID 3 _Software.Type . _Software.Name nmrPipe _Software.Version any _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'F. Delaglio' . . 27712 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Spectrum processing' 27712 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_br700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode br700 _NMR_spectrometer.Entry_ID 27712 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27712 _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 br700 Bruker Avance . 700 . . . 27712 1 stop_ save_ save_CTCI _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode CTCI _NMR_spectrometer_probe.Entry_ID 27712 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model CTCI _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter . _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 27712 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 27712 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $s1 isotropic . . 1 $cond1 . . . 1 $br700 1 $CTCI . . . . . . . . . . . . . . 27712 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27712 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27712 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27712 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 27712 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC/HMQC' 1 $s1 isotropic 27712 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 27712 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.Ambiguity_set_ID _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 3 3 GLN H H 1 8.316 . . 1 . . 103 . . 3 GLN H . 27712 1 2 . 1 1 3 3 GLN HE21 H 1 6.831 . . 1 . . 173 . . 3 GLN HE21 . 27712 1 3 . 1 1 3 3 GLN HE22 H 1 7.539 . . 1 . . 171 . . 3 GLN HE22 . 27712 1 4 . 1 1 3 3 GLN N N 15 119.602 . . 1 . . 104 . . 3 GLN N . 27712 1 5 . 1 1 3 3 GLN NE2 N 15 112.497 0.001 . 1 . . 172 . . 3 GLN NE2 . 27712 1 6 . 1 1 4 4 LEU H H 1 8.268 . . 1 . . 156 . . 4 LEU H . 27712 1 7 . 1 1 4 4 LEU N N 15 123.075 . . 1 . . 157 . . 4 LEU N . 27712 1 8 . 1 1 5 5 THR H H 1 8.709 . . 1 . . 13 . . 5 THR H . 27712 1 9 . 1 1 5 5 THR N N 15 113.013 . . 1 . . 14 . . 5 THR N . 27712 1 10 . 1 1 6 6 GLU H H 1 9.029 . . 1 . . 27 . . 6 GLU H . 27712 1 11 . 1 1 6 6 GLU N N 15 120.561 . . 1 . . 28 . . 6 GLU N . 27712 1 12 . 1 1 7 7 GLU H H 1 8.736 . . 1 . . 49 . . 7 GLU H . 27712 1 13 . 1 1 7 7 GLU N N 15 119.554 . . 1 . . 50 . . 7 GLU N . 27712 1 14 . 1 1 8 8 GLN H H 1 7.730 . . 1 . . 68 . . 8 GLN H . 27712 1 15 . 1 1 8 8 GLN HE21 H 1 6.749 . . 1 . . 138 . . 8 GLN HE21 . 27712 1 16 . 1 1 8 8 GLN HE22 H 1 7.471 . . 1 . . 43 . . 8 GLN HE22 . 27712 1 17 . 1 1 8 8 GLN N N 15 120.363 . . 1 . . 69 . . 8 GLN N . 27712 1 18 . 1 1 8 8 GLN NE2 N 15 111.309 0.001 . 1 . . 44 . . 8 GLN NE2 . 27712 1 19 . 1 1 9 9 ILE H H 1 8.368 . . 1 . . 136 . . 9 ILE H . 27712 1 20 . 1 1 9 9 ILE N N 15 119.491 . . 1 . . 137 . . 9 ILE N . 27712 1 21 . 1 1 10 10 ALA H H 1 8.003 . . 1 . . 76 . . 10 ALA H . 27712 1 22 . 1 1 10 10 ALA N N 15 121.259 . . 1 . . 77 . . 10 ALA N . 27712 1 23 . 1 1 11 11 GLU H H 1 7.782 . . 1 . . 126 . . 11 GLU H . 27712 1 24 . 1 1 11 11 GLU N N 15 119.792 . . 1 . . 127 . . 11 GLU N . 27712 1 25 . 1 1 12 12 PHE H H 1 8.591 . . 1 . . 132 . . 12 PHE H . 27712 1 26 . 1 1 12 12 PHE N N 15 120.208 . . 1 . . 133 . . 12 PHE N . 27712 1 27 . 1 1 13 13 LYS H H 1 9.207 . . 1 . . 25 . . 13 LYS H . 27712 1 28 . 1 1 13 13 LYS N N 15 123.685 . . 1 . . 26 . . 13 LYS N . 27712 1 29 . 1 1 14 14 GLU H H 1 7.816 . . 1 . . 121 . . 14 GLU H . 27712 1 30 . 1 1 14 14 GLU N N 15 120.447 . . 1 . . 122 . . 14 GLU N . 27712 1 31 . 1 1 15 15 ALA H H 1 7.977 . . 1 . . 45 . . 15 ALA H . 27712 1 32 . 1 1 15 15 ALA N N 15 122.572 . . 1 . . 46 . . 15 ALA N . 27712 1 33 . 1 1 16 16 PHE H H 1 8.775 . . 1 . . 35 . . 16 PHE H . 27712 1 34 . 1 1 16 16 PHE N N 15 119.237 . . 1 . . 36 . . 16 PHE N . 27712 1 35 . 1 1 17 17 SER H H 1 7.974 . . 1 . . 84 . . 17 SER H . 27712 1 36 . 1 1 17 17 SER N N 15 112.792 . . 1 . . 85 . . 17 SER N . 27712 1 37 . 1 1 18 18 LEU H H 1 7.405 . . 1 . . 113 . . 18 LEU H . 27712 1 38 . 1 1 18 18 LEU N N 15 121.061 . . 1 . . 114 . . 18 LEU N . 27712 1 39 . 1 1 19 19 PHE H H 1 7.193 . . 1 . . 130 . . 19 PHE H . 27712 1 40 . 1 1 19 19 PHE N N 15 114.635 . . 1 . . 131 . . 19 PHE N . 27712 1 41 . 1 1 20 20 ASP H H 1 7.801 . . 1 . . 7 . . 20 ASP H . 27712 1 42 . 1 1 20 20 ASP N N 15 117.278 . . 1 . . 8 . . 20 ASP N . 27712 1 43 . 1 1 21 21 LYS H H 1 7.712 . . 1 . . 17 . . 21 LYS H . 27712 1 44 . 1 1 21 21 LYS N N 15 124.734 . . 1 . . 18 . . 21 LYS N . 27712 1 45 . 1 1 22 22 ASP H H 1 8.079 . . 1 . . 66 . . 22 ASP H . 27712 1 46 . 1 1 22 22 ASP N N 15 114.024 . . 1 . . 67 . . 22 ASP N . 27712 1 47 . 1 1 23 23 GLY H H 1 7.688 . . 1 . . 57 . . 23 GLY H . 27712 1 48 . 1 1 23 23 GLY N N 15 109.313 . . 1 . . 58 . . 23 GLY N . 27712 1 49 . 1 1 24 24 ASP H H 1 8.413 . . 1 . . 148 . . 24 ASP H . 27712 1 50 . 1 1 24 24 ASP N N 15 120.802 . . 1 . . 149 . . 24 ASP N . 27712 1 51 . 1 1 25 25 GLY H H 1 10.636 . . 1 . . 124 . . 25 GLY H . 27712 1 52 . 1 1 25 25 GLY N N 15 113.239 . . 1 . . 125 . . 25 GLY N . 27712 1 53 . 1 1 26 26 THR H H 1 8.171 . . 1 . . 101 . . 26 THR H . 27712 1 54 . 1 1 26 26 THR N N 15 112.832 . . 1 . . 102 . . 26 THR N . 27712 1 55 . 1 1 27 27 ILE H H 1 9.860 . . 1 . . 64 . . 27 ILE H . 27712 1 56 . 1 1 27 27 ILE N N 15 127.283 . . 1 . . 65 . . 27 ILE N . 27712 1 57 . 1 1 28 28 THR H H 1 8.406 . . 1 . . 152 . . 28 THR H . 27712 1 58 . 1 1 28 28 THR N N 15 116.482 . . 1 . . 153 . . 28 THR N . 27712 1 59 . 1 1 29 29 THR H H 1 9.094 . . 1 . . 74 . . 29 THR H . 27712 1 60 . 1 1 29 29 THR N N 15 113.034 . . 1 . . 75 . . 29 THR N . 27712 1 61 . 1 1 30 30 LYS H H 1 7.669 . . 1 . . 98 . . 30 LYS H . 27712 1 62 . 1 1 30 30 LYS N N 15 120.804 . . 1 . . 99 . . 30 LYS N . 27712 1 63 . 1 1 31 31 GLU H H 1 7.675 . . 1 . . 5 . . 31 GLU H . 27712 1 64 . 1 1 31 31 GLU N N 15 121.694 . . 1 . . 6 . . 31 GLU N . 27712 1 65 . 1 1 32 32 LEU H H 1 8.683 . . 1 . . 37 . . 32 LEU H . 27712 1 66 . 1 1 32 32 LEU N N 15 120.656 . . 1 . . 38 . . 32 LEU N . 27712 1 67 . 1 1 33 33 GLY H H 1 8.672 . . 1 . . 154 . . 33 GLY H . 27712 1 68 . 1 1 33 33 GLY N N 15 105.773 . . 1 . . 155 . . 33 GLY N . 27712 1 69 . 1 1 34 34 THR H H 1 7.933 . . 1 . . 70 . . 34 THR H . 27712 1 70 . 1 1 34 34 THR N N 15 118.142 . . 1 . . 71 . . 34 THR N . 27712 1 71 . 1 1 35 35 VAL H H 1 7.670 . . 1 . . 164 . . 35 VAL H . 27712 1 72 . 1 1 35 35 VAL N N 15 122.175 . . 1 . . 165 . . 35 VAL N . 27712 1 73 . 1 1 36 36 MET H H 1 8.551 . . 1 . . 19 . . 36 MET H . 27712 1 74 . 1 1 36 36 MET N N 15 118.487 . . 1 . . 20 . . 36 MET N . 27712 1 75 . 1 1 37 37 ARG H H 1 8.485 . . 1 . . 128 . . 37 ARG H . 27712 1 76 . 1 1 37 37 ARG N N 15 119.029 . . 1 . . 129 . . 37 ARG N . 27712 1 77 . 1 1 38 38 SER H H 1 7.929 . . 1 . . 55 . . 38 SER H . 27712 1 78 . 1 1 38 38 SER N N 15 118.970 . . 1 . . 56 . . 38 SER N . 27712 1 79 . 1 1 39 39 LEU H H 1 7.397 . . 1 . . 11 . . 39 LEU H . 27712 1 80 . 1 1 39 39 LEU N N 15 120.415 . . 1 . . 12 . . 39 LEU N . 27712 1 81 . 1 1 40 40 GLY H H 1 7.891 . . 1 . . 47 . . 40 GLY H . 27712 1 82 . 1 1 40 40 GLY N N 15 106.915 . . 1 . . 48 . . 40 GLY N . 27712 1 83 . 1 1 41 41 GLN H H 1 7.809 . . 1 . . 86 . . 41 GLN H . 27712 1 84 . 1 1 41 41 GLN HE21 H 1 7.338 . . 1 . . 59 . . 41 GLN HE21 . 27712 1 85 . 1 1 41 41 GLN HE22 H 1 6.708 . . 1 . . 39 . . 41 GLN HE22 . 27712 1 86 . 1 1 41 41 GLN N N 15 118.372 . . 1 . . 87 . . 41 GLN N . 27712 1 87 . 1 1 41 41 GLN NE2 N 15 111.319 0.0 . 1 . . 40 . . 41 GLN NE2 . 27712 1 88 . 1 1 42 42 ASN H H 1 8.706 . . 1 . . 21 . . 42 ASN H . 27712 1 89 . 1 1 42 42 ASN HD21 H 1 6.724 . . 1 . . 100 . . 42 ASN HD21 . 27712 1 90 . 1 1 42 42 ASN HD22 H 1 7.524 . . 1 . . 96 . . 42 ASN HD22 . 27712 1 91 . 1 1 42 42 ASN N N 15 116.477 . . 1 . . 22 . . 42 ASN N . 27712 1 92 . 1 1 42 42 ASN ND2 N 15 112.125 0.001 . 1 . . 97 . . 42 ASN ND2 . 27712 1 93 . 1 1 44 44 THR H H 1 8.752 . . 1 . . 117 . . 44 THR H . 27712 1 94 . 1 1 44 44 THR N N 15 112.930 . . 1 . . 118 . . 44 THR N . 27712 1 95 . 1 1 45 45 GLU H H 1 8.813 . . 1 . . 160 . . 45 GLU H . 27712 1 96 . 1 1 45 45 GLU N N 15 120.779 . . 1 . . 161 . . 45 GLU N . 27712 1 97 . 1 1 46 46 ALA H H 1 8.258 . . 1 . . 115 . . 46 ALA H . 27712 1 98 . 1 1 46 46 ALA N N 15 120.818 . . 1 . . 116 . . 46 ALA N . 27712 1 99 . 1 1 47 47 GLU H H 1 7.688 . . 1 . . 139 . . 47 GLU H . 27712 1 100 . 1 1 47 47 GLU N N 15 118.800 . . 1 . . 140 . . 47 GLU N . 27712 1 101 . 1 1 48 48 LEU H H 1 8.192 . . 1 . . 53 . . 48 LEU H . 27712 1 102 . 1 1 48 48 LEU N N 15 120.371 . . 1 . . 54 . . 48 LEU N . 27712 1 103 . 1 1 49 49 GLN H H 1 8.189 . . 1 . . 119 . . 49 GLN H . 27712 1 104 . 1 1 49 49 GLN HE21 H 1 7.496 . . 1 . . 145 . . 49 GLN HE21 . 27712 1 105 . 1 1 49 49 GLN HE22 H 1 6.911 . . 1 . . 143 . . 49 GLN HE22 . 27712 1 106 . 1 1 49 49 GLN N N 15 118.261 . . 1 . . 120 . . 49 GLN N . 27712 1 107 . 1 1 49 49 GLN NE2 N 15 113.054 0.0 . 1 . . 144 . . 49 GLN NE2 . 27712 1 108 . 1 1 50 50 ASP H H 1 8.086 . . 1 . . 146 . . 50 ASP H . 27712 1 109 . 1 1 50 50 ASP N N 15 120.067 . . 1 . . 147 . . 50 ASP N . 27712 1 110 . 1 1 51 51 MET H H 1 7.901 . . 1 . . 72 . . 51 MET H . 27712 1 111 . 1 1 51 51 MET N N 15 119.405 . . 1 . . 73 . . 51 MET N . 27712 1 112 . 1 1 52 52 ILE H H 1 7.718 . . 1 . . 90 . . 52 ILE H . 27712 1 113 . 1 1 52 52 ILE N N 15 118.193 . . 1 . . 91 . . 52 ILE N . 27712 1 114 . 1 1 53 53 ASN H H 1 8.658 . . 1 . . 51 . . 53 ASN H . 27712 1 115 . 1 1 53 53 ASN HD21 H 1 7.848 . . 1 . . 33 . . 53 ASN HD21 . 27712 1 116 . 1 1 53 53 ASN HD22 H 1 6.939 . . 1 . . 123 . . 53 ASN HD22 . 27712 1 117 . 1 1 53 53 ASN N N 15 118.026 . . 1 . . 52 . . 53 ASN N . 27712 1 118 . 1 1 53 53 ASN ND2 N 15 111.682 0.0 . 1 . . 34 . . 53 ASN ND2 . 27712 1 119 . 1 1 54 54 GLU H H 1 7.590 . . 1 . . 29 . . 54 GLU H . 27712 1 120 . 1 1 54 54 GLU N N 15 116.482 . . 1 . . 30 . . 54 GLU N . 27712 1 121 . 1 1 55 55 VAL H H 1 7.196 . . 1 . . 107 . . 55 VAL H . 27712 1 122 . 1 1 55 55 VAL N N 15 109.832 . . 1 . . 108 . . 55 VAL N . 27712 1 123 . 1 1 56 56 ASP H H 1 7.648 . . 1 . . 3 . . 56 ASP H . 27712 1 124 . 1 1 56 56 ASP N N 15 121.746 . . 1 . . 4 . . 56 ASP N . 27712 1 125 . 1 1 57 57 ALA H H 1 8.301 . . 1 . . 15 . . 57 ALA H . 27712 1 126 . 1 1 57 57 ALA N N 15 131.618 . . 1 . . 16 . . 57 ALA N . 27712 1 127 . 1 1 58 58 ASP H H 1 8.192 . . 1 . . 162 . . 58 ASP H . 27712 1 128 . 1 1 58 58 ASP N N 15 113.781 . . 1 . . 163 . . 58 ASP N . 27712 1 129 . 1 1 59 59 GLY H H 1 7.566 . . 1 . . 141 . . 59 GLY H . 27712 1 130 . 1 1 59 59 GLY N N 15 108.361 . . 1 . . 142 . . 59 GLY N . 27712 1 131 . 1 1 60 60 ASN H H 1 8.105 . . 1 . . 166 . . 60 ASN H . 27712 1 132 . 1 1 60 60 ASN HD21 H 1 7.753 . . 1 . . 168 . . 60 ASN HD21 . 27712 1 133 . 1 1 60 60 ASN HD22 H 1 6.966 . . 1 . . 9 . . 60 ASN HD22 . 27712 1 134 . 1 1 60 60 ASN N N 15 118.637 . . 1 . . 167 . . 60 ASN N . 27712 1 135 . 1 1 60 60 ASN ND2 N 15 115.181 0.001 . 1 . . 10 . . 60 ASN ND2 . 27712 1 136 . 1 1 61 61 GLY H H 1 10.620 . . 1 . . 31 . . 61 GLY H . 27712 1 137 . 1 1 61 61 GLY N N 15 113.618 . . 1 . . 32 . . 61 GLY N . 27712 1 138 . 1 1 62 62 THR H H 1 7.671 . . 1 . . 1 . . 62 THR H . 27712 1 139 . 1 1 62 62 THR N N 15 108.774 . . 1 . . 2 . . 62 THR N . 27712 1 140 . 1 1 63 63 ILE H H 1 8.899 . . 1 . . 94 . . 63 ILE H . 27712 1 141 . 1 1 63 63 ILE N N 15 124.367 . . 1 . . 95 . . 63 ILE N . 27712 1 142 . 1 1 64 64 ASP H H 1 8.801 . . 1 . . 150 . . 64 ASP H . 27712 1 143 . 1 1 64 64 ASP N N 15 128.220 . . 1 . . 151 . . 64 ASP N . 27712 1 144 . 1 1 65 65 PHE H H 1 8.960 . . 1 . . 80 . . 65 PHE H . 27712 1 145 . 1 1 65 65 PHE N N 15 118.711 . . 1 . . 81 . . 65 PHE N . 27712 1 146 . 1 1 67 67 GLU H H 1 8.084 . . 1 . . 105 . . 67 GLU H . 27712 1 147 . 1 1 67 67 GLU N N 15 117.797 . . 1 . . 106 . . 67 GLU N . 27712 1 148 . 1 1 68 68 PHE H H 1 8.797 . . 1 . . 23 . . 68 PHE H . 27712 1 149 . 1 1 68 68 PHE N N 15 123.864 . . 1 . . 24 . . 68 PHE N . 27712 1 150 . 1 1 69 69 LEU H H 1 8.486 . . 1 . . 41 . . 69 LEU H . 27712 1 151 . 1 1 69 69 LEU N N 15 119.150 . . 1 . . 42 . . 69 LEU N . 27712 1 152 . 1 1 70 70 THR H H 1 7.629 . . 1 . . 62 . . 70 THR H . 27712 1 153 . 1 1 70 70 THR N N 15 115.489 . . 1 . . 63 . . 70 THR N . 27712 1 154 . 1 1 71 71 MET H H 1 7.587 . . 1 . . 158 . . 71 MET H . 27712 1 155 . 1 1 71 71 MET N N 15 121.356 . . 1 . . 159 . . 71 MET N . 27712 1 156 . 1 1 72 72 MET H H 1 8.000 . . 1 . . 60 . . 72 MET H . 27712 1 157 . 1 1 72 72 MET N N 15 117.174 . . 1 . . 61 . . 72 MET N . 27712 1 158 . 1 1 73 73 ALA H H 1 8.215 . . 1 . . 92 . . 73 ALA H . 27712 1 159 . 1 1 73 73 ALA N N 15 121.745 . . 1 . . 93 . . 73 ALA N . 27712 1 160 . 1 1 74 74 ARG H H 1 7.519 . . 1 . . 88 . . 74 ARG H . 27712 1 161 . 1 1 74 74 ARG N N 15 116.687 . . 1 . . 89 . . 74 ARG N . 27712 1 162 . 1 1 75 75 LYS H H 1 7.705 . . 1 . . 111 . . 75 LYS H . 27712 1 163 . 1 1 75 75 LYS N N 15 118.554 . . 1 . . 112 . . 75 LYS N . 27712 1 164 . 1 1 76 76 MET H H 1 7.790 . . 1 . . 82 . . 76 MET H . 27712 1 165 . 1 1 76 76 MET N N 15 118.568 . . 1 . . 83 . . 76 MET N . 27712 1 166 . 1 1 77 77 LYS H H 1 7.801 . . 1 . . 109 . . 77 LYS H . 27712 1 167 . 1 1 77 77 LYS N N 15 120.300 . . 1 . . 110 . . 77 LYS N . 27712 1 168 . 1 1 78 78 ASP H H 1 8.225 . . 1 . . 78 . . 78 ASP H . 27712 1 169 . 1 1 78 78 ASP N N 15 121.534 . . 1 . . 79 . . 78 ASP N . 27712 1 170 . 1 1 79 79 THR H H 1 7.942 . . 1 . . 134 . . 79 THR H . 27712 1 171 . 1 1 79 79 THR N N 15 112.993 . . 1 . . 135 . . 79 THR N . 27712 1 172 . 1 1 80 80 ASP H H 1 7.983 . . 1 . . 169 . . 80 ASP H . 27712 1 173 . 1 1 80 80 ASP N N 15 128.004 . . 1 . . 170 . . 80 ASP N . 27712 1 stop_ save_