data_5768 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5768 _Entry.Title ; Solution structure of Copper-CopAS46V from Bacillus subtilis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-04-11 _Entry.Accession_date 2003-04-11 _Entry.Last_release_date 2003-09-08 _Entry.Original_release_date 2003-09-08 _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 L. Banci . . . 5768 2 I. Bertini . . . 5768 3 S. Ciofi-Baffoni . . . 5768 4 L. Gonnelli . . . 5768 5 X. Su . C. . 5768 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5768 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 77 5768 '1H chemical shifts' 467 5768 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 . . 2003-09-08 2003-04-11 original author . 5768 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5769 'free form' 5768 PDB 1OQ6 'BMRB Entry Tracking System' 5768 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5768 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22770441 _Citation.DOI . _Citation.PubMed_ID 12888353 _Citation.Full_citation . _Citation.Title ; A Core Mutation Affecting the Folding Properties of a Soluble Domain of the ATPase Protein CopA from Bacillus subtilis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 331 _Citation.Journal_issue 2 _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 473 _Citation.Page_last 484 _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 L. Banci . . . 5768 1 2 I. Bertini . . . 5768 1 3 S. Ciofi-Baffoni . . . 5768 1 4 L. Gonnelli . . . 5768 1 5 X. Su . C. . 5768 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CopA 5768 1 'copper protein' 5768 1 folding 5768 1 mutation 5768 1 NMR 5768 1 'P-type ATPase' 5768 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CopA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CopA _Assembly.Entry_ID 5768 _Assembly.ID 1 _Assembly.Name 'Potential copper-transporting ATPase' _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 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5768 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 CopA 1 $CopA_mutation . . . native . . . . . 5768 1 2 'copper ion (I)' 2 $CU1 . . . native . . . . . 5768 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 coordination single . 1 . 1 CYS 17 17 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . 5768 1 2 coordination single . 1 . 1 CYS 20 20 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . 5768 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 1OQ6 . . . . . . 5768 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CopA abbreviation 5768 1 'Potential copper-transporting ATPase' system 5768 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CopA_mutation _Entity.Sf_category entity _Entity.Sf_framecode CopA_mutation _Entity.Entry_ID 5768 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'CPx-type ATPase CopA' _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 ; MLSEQKEIAMQVSGMTCAAC AARIEKGLKRMPGVTDANVN LATETVNVIYDPAETGTAAI QEKIEKLGYHVVIEGR ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _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 . . PDB 1OQ3 . 'A Core Mutation Affecting The Folding Properties Of A Soluble Domain Of The Atpase Protein Copa From Bacillus Subtilis' . . . . . 98.68 76 100.00 100.00 6.78e-36 . . . . 5768 1 . . PDB 1OQ6 . 'Solution Structure Of Copper-S46v Copa From Bacillus Subtilis' . . . . . 98.68 76 100.00 100.00 6.78e-36 . . . . 5768 1 . . BMRB 5769 . 'CPx-type ATPase CopA' . . . . . 100.00 76 100.00 100.00 1.28e-36 . . . . 5768 1 . . PDB 1OPZ . 'A Core Mutation Affecting The Folding Properties Of A Soluble Domain Of The Atpase Protein Copa From Bacillus Subtilis' . . . . . 98.68 76 100.00 100.00 6.78e-36 . . . . 5768 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CopA abbreviation 5768 1 'CPx-type ATPase CopA' common 5768 1 S46V variant 5768 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 . MET . 5768 1 2 . LEU . 5768 1 3 . SER . 5768 1 4 . GLU . 5768 1 5 . GLN . 5768 1 6 . LYS . 5768 1 7 . GLU . 5768 1 8 . ILE . 5768 1 9 . ALA . 5768 1 10 . MET . 5768 1 11 . GLN . 5768 1 12 . VAL . 5768 1 13 . SER . 5768 1 14 . GLY . 5768 1 15 . MET . 5768 1 16 . THR . 5768 1 17 . CYS . 5768 1 18 . ALA . 5768 1 19 . ALA . 5768 1 20 . CYS . 5768 1 21 . ALA . 5768 1 22 . ALA . 5768 1 23 . ARG . 5768 1 24 . ILE . 5768 1 25 . GLU . 5768 1 26 . LYS . 5768 1 27 . GLY . 5768 1 28 . LEU . 5768 1 29 . LYS . 5768 1 30 . ARG . 5768 1 31 . MET . 5768 1 32 . PRO . 5768 1 33 . GLY . 5768 1 34 . VAL . 5768 1 35 . THR . 5768 1 36 . ASP . 5768 1 37 . ALA . 5768 1 38 . ASN . 5768 1 39 . VAL . 5768 1 40 . ASN . 5768 1 41 . LEU . 5768 1 42 . ALA . 5768 1 43 . THR . 5768 1 44 . GLU . 5768 1 45 . THR . 5768 1 46 . VAL . 5768 1 47 . ASN . 5768 1 48 . VAL . 5768 1 49 . ILE . 5768 1 50 . TYR . 5768 1 51 . ASP . 5768 1 52 . PRO . 5768 1 53 . ALA . 5768 1 54 . GLU . 5768 1 55 . THR . 5768 1 56 . GLY . 5768 1 57 . THR . 5768 1 58 . ALA . 5768 1 59 . ALA . 5768 1 60 . ILE . 5768 1 61 . GLN . 5768 1 62 . GLU . 5768 1 63 . LYS . 5768 1 64 . ILE . 5768 1 65 . GLU . 5768 1 66 . LYS . 5768 1 67 . LEU . 5768 1 68 . GLY . 5768 1 69 . TYR . 5768 1 70 . HIS . 5768 1 71 . VAL . 5768 1 72 . VAL . 5768 1 73 . ILE . 5768 1 74 . GLU . 5768 1 75 . GLY . 5768 1 76 . ARG . 5768 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 . MET 1 1 5768 1 . LEU 2 2 5768 1 . SER 3 3 5768 1 . GLU 4 4 5768 1 . GLN 5 5 5768 1 . LYS 6 6 5768 1 . GLU 7 7 5768 1 . ILE 8 8 5768 1 . ALA 9 9 5768 1 . MET 10 10 5768 1 . GLN 11 11 5768 1 . VAL 12 12 5768 1 . SER 13 13 5768 1 . GLY 14 14 5768 1 . MET 15 15 5768 1 . THR 16 16 5768 1 . CYS 17 17 5768 1 . ALA 18 18 5768 1 . ALA 19 19 5768 1 . CYS 20 20 5768 1 . ALA 21 21 5768 1 . ALA 22 22 5768 1 . ARG 23 23 5768 1 . ILE 24 24 5768 1 . GLU 25 25 5768 1 . LYS 26 26 5768 1 . GLY 27 27 5768 1 . LEU 28 28 5768 1 . LYS 29 29 5768 1 . ARG 30 30 5768 1 . MET 31 31 5768 1 . PRO 32 32 5768 1 . GLY 33 33 5768 1 . VAL 34 34 5768 1 . THR 35 35 5768 1 . ASP 36 36 5768 1 . ALA 37 37 5768 1 . ASN 38 38 5768 1 . VAL 39 39 5768 1 . ASN 40 40 5768 1 . LEU 41 41 5768 1 . ALA 42 42 5768 1 . THR 43 43 5768 1 . GLU 44 44 5768 1 . THR 45 45 5768 1 . VAL 46 46 5768 1 . ASN 47 47 5768 1 . VAL 48 48 5768 1 . ILE 49 49 5768 1 . TYR 50 50 5768 1 . ASP 51 51 5768 1 . PRO 52 52 5768 1 . ALA 53 53 5768 1 . GLU 54 54 5768 1 . THR 55 55 5768 1 . GLY 56 56 5768 1 . THR 57 57 5768 1 . ALA 58 58 5768 1 . ALA 59 59 5768 1 . ILE 60 60 5768 1 . GLN 61 61 5768 1 . GLU 62 62 5768 1 . LYS 63 63 5768 1 . ILE 64 64 5768 1 . GLU 65 65 5768 1 . LYS 66 66 5768 1 . LEU 67 67 5768 1 . GLY 68 68 5768 1 . TYR 69 69 5768 1 . HIS 70 70 5768 1 . VAL 71 71 5768 1 . VAL 72 72 5768 1 . ILE 73 73 5768 1 . GLU 74 74 5768 1 . GLY 75 75 5768 1 . ARG 76 76 5768 1 stop_ save_ save_CU1 _Entity.Sf_category entity _Entity.Sf_framecode CU1 _Entity.Entry_ID 5768 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CU1 _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 CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 . _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 . CU1 . 5768 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 5768 _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 $CopA_mutation . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis pLysS . . . . . . . . . . . . . . . yvgX . . . . 5768 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 5768 _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 $CopA_mutation . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5768 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 5768 _Chem_comp.ID CU1 _Chem_comp.Provenance . _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CU1 _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 CU1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _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 Thu Jun 16 11:21:40 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 [Cu+] SMILES ACDLabs 10.04 5768 CU1 [Cu+] SMILES CACTVS 3.341 5768 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 5768 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 5768 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5768 CU1 InChI=1S/Cu/q+1 InChI InChI 1.03 5768 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 5768 CU1 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 copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 5768 CU1 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5768 CU1 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 CU . CU . . CU . . N 1 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5768 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5768 _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 'CPx-type ATPase CopA' [U-15N] . . 1 $CopA_mutation . . 1.2 . . mM . . . . 5768 1 2 phosphate . . . . . . . 20 . . mM . . . . 5768 1 3 H2O . . . . . . . 90 . . % . . . . 5768 1 4 D2O . . . . . . . 10 . . % . . . . 5768 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5768 _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' 20 . mM 5768 1 pH 7.0 0.1 n/a 5768 1 pressure 1 . atm 5768 1 temperature 298 0.1 K 5768 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5768 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5768 1 stop_ save_ save_Xeasy _Software.Sf_category software _Software.Sf_framecode Xeasy _Software.Entry_ID 5768 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3 _Software.Details 'Xia, Bartels' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5768 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5768 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Gunter, Mumenthaler, Wuthrich' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5768 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5768 _Software.ID 4 _Software.Name AMBER _Software.Version 5.0 _Software.Details 'Pearlman, Case, Caldwell, Ross, cheatham, Ferguson, Seibel, Singh, Weiner, Kollman.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5768 4 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 5768 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5768 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5768 _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 AVANCE . 600 . . . 5768 1 2 NMR_spectrometer_2 Bruker AVANCE . 800 . . . 5768 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 5768 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5768 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5768 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5768 1 4 HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5768 1 5 HNHB . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5768 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 5768 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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 5768 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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 5768 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-separated 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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5768 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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 5768 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNHB _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 5768 _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 TMS 'methyl protons' . . . . ppm 0.00 external direct 1.0 external cylindrical perpendicular 1 $entry_citation . . 1 $entry_citation 5768 1 N 15 TMS 'methyl protons' . . . . ppm 0.00 external indirect 0.10132912 . . . 1 $entry_citation . . 1 $entry_citation 5768 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5768 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5768 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 3 3 SER N N 15 116.937 0.000 . . . . . . . . . . 5768 1 2 . 1 1 3 3 SER H H 1 8.270 0.000 . . . . . . . . . . 5768 1 3 . 1 1 3 3 SER HA H 1 4.346 0.000 . . . . . . . . . . 5768 1 4 . 1 1 3 3 SER HB2 H 1 3.746 0.001 . . . . . . . . . . 5768 1 5 . 1 1 4 4 GLU N N 15 122.747 0.000 . . . . . . . . . . 5768 1 6 . 1 1 4 4 GLU H H 1 8.384 0.000 . . . . . . . . . . 5768 1 7 . 1 1 4 4 GLU HA H 1 4.213 0.000 . . . . . . . . . . 5768 1 8 . 1 1 4 4 GLU HB2 H 1 1.902 0.000 . . . . . . . . . . 5768 1 9 . 1 1 4 4 GLU HB3 H 1 1.810 0.000 . . . . . . . . . . 5768 1 10 . 1 1 4 4 GLU HG2 H 1 2.119 0.000 . . . . . . . . . . 5768 1 11 . 1 1 4 4 GLU HG3 H 1 2.041 0.000 . . . . . . . . . . 5768 1 12 . 1 1 5 5 GLN N N 15 119.205 0.000 . . . . . . . . . . 5768 1 13 . 1 1 5 5 GLN H H 1 7.976 0.000 . . . . . . . . . . 5768 1 14 . 1 1 5 5 GLN HA H 1 4.406 0.000 . . . . . . . . . . 5768 1 15 . 1 1 5 5 GLN HB2 H 1 1.784 0.001 . . . . . . . . . . 5768 1 16 . 1 1 5 5 GLN HB3 H 1 1.647 0.000 . . . . . . . . . . 5768 1 17 . 1 1 5 5 GLN HG2 H 1 2.094 0.000 . . . . . . . . . . 5768 1 18 . 1 1 5 5 GLN HG3 H 1 2.015 0.000 . . . . . . . . . . 5768 1 19 . 1 1 5 5 GLN NE2 N 15 110.986 0.000 . . . . . . . . . . 5768 1 20 . 1 1 5 5 GLN HE21 H 1 7.311 0.001 . . . . . . . . . . 5768 1 21 . 1 1 5 5 GLN HE22 H 1 6.521 0.000 . . . . . . . . . . 5768 1 22 . 1 1 6 6 LYS N N 15 122.180 0.000 . . . . . . . . . . 5768 1 23 . 1 1 6 6 LYS H H 1 8.563 0.000 . . . . . . . . . . 5768 1 24 . 1 1 6 6 LYS HA H 1 4.377 0.000 . . . . . . . . . . 5768 1 25 . 1 1 6 6 LYS HB2 H 1 1.244 0.000 . . . . . . . . . . 5768 1 26 . 1 1 6 6 LYS HB3 H 1 0.640 0.000 . . . . . . . . . . 5768 1 27 . 1 1 6 6 LYS HG2 H 1 1.127 0.000 . . . . . . . . . . 5768 1 28 . 1 1 6 6 LYS HG3 H 1 1.084 0.000 . . . . . . . . . . 5768 1 29 . 1 1 6 6 LYS HD2 H 1 1.569 0.002 . . . . . . . . . . 5768 1 30 . 1 1 7 7 GLU N N 15 119.205 0.000 . . . . . . . . . . 5768 1 31 . 1 1 7 7 GLU H H 1 8.049 0.000 . . . . . . . . . . 5768 1 32 . 1 1 7 7 GLU HA H 1 5.489 0.004 . . . . . . . . . . 5768 1 33 . 1 1 7 7 GLU HB2 H 1 1.827 0.002 . . . . . . . . . . 5768 1 34 . 1 1 7 7 GLU HB3 H 1 1.749 0.000 . . . . . . . . . . 5768 1 35 . 1 1 7 7 GLU HG2 H 1 2.000 0.002 . . . . . . . . . . 5768 1 36 . 1 1 8 8 ILE N N 15 121.848 0.012 . . . . . . . . . . 5768 1 37 . 1 1 8 8 ILE H H 1 9.094 0.001 . . . . . . . . . . 5768 1 38 . 1 1 8 8 ILE HA H 1 4.701 0.000 . . . . . . . . . . 5768 1 39 . 1 1 8 8 ILE HB H 1 1.854 0.000 . . . . . . . . . . 5768 1 40 . 1 1 8 8 ILE HG21 H 1 0.880 0.002 . . . . . . . . . . 5768 1 41 . 1 1 8 8 ILE HG22 H 1 0.880 0.002 . . . . . . . . . . 5768 1 42 . 1 1 8 8 ILE HG23 H 1 0.880 0.002 . . . . . . . . . . 5768 1 43 . 1 1 8 8 ILE HG12 H 1 1.405 0.000 . . . . . . . . . . 5768 1 44 . 1 1 8 8 ILE HD11 H 1 1.077 0.000 . . . . . . . . . . 5768 1 45 . 1 1 8 8 ILE HD12 H 1 1.077 0.000 . . . . . . . . . . 5768 1 46 . 1 1 8 8 ILE HD13 H 1 1.077 0.000 . . . . . . . . . . 5768 1 47 . 1 1 9 9 ALA N N 15 127.282 0.000 . . . . . . . . . . 5768 1 48 . 1 1 9 9 ALA H H 1 8.154 0.000 . . . . . . . . . . 5768 1 49 . 1 1 9 9 ALA HA H 1 5.378 0.000 . . . . . . . . . . 5768 1 50 . 1 1 9 9 ALA HB1 H 1 1.159 0.000 . . . . . . . . . . 5768 1 51 . 1 1 9 9 ALA HB2 H 1 1.159 0.000 . . . . . . . . . . 5768 1 52 . 1 1 9 9 ALA HB3 H 1 1.159 0.000 . . . . . . . . . . 5768 1 53 . 1 1 10 10 MET N N 15 119.951 0.014 . . . . . . . . . . 5768 1 54 . 1 1 10 10 MET H H 1 8.903 0.000 . . . . . . . . . . 5768 1 55 . 1 1 10 10 MET HA H 1 4.613 0.000 . . . . . . . . . . 5768 1 56 . 1 1 10 10 MET HB2 H 1 1.789 0.000 . . . . . . . . . . 5768 1 57 . 1 1 10 10 MET HB3 H 1 1.619 0.000 . . . . . . . . . . 5768 1 58 . 1 1 10 10 MET HG2 H 1 2.383 0.001 . . . . . . . . . . 5768 1 59 . 1 1 10 10 MET HG3 H 1 2.181 0.001 . . . . . . . . . . 5768 1 60 . 1 1 11 11 GLN N N 15 123.977 0.016 . . . . . . . . . . 5768 1 61 . 1 1 11 11 GLN H H 1 8.903 0.000 . . . . . . . . . . 5768 1 62 . 1 1 11 11 GLN HA H 1 4.914 0.000 . . . . . . . . . . 5768 1 63 . 1 1 11 11 GLN HB2 H 1 2.003 0.002 . . . . . . . . . . 5768 1 64 . 1 1 11 11 GLN HG2 H 1 2.160 0.000 . . . . . . . . . . 5768 1 65 . 1 1 11 11 GLN NE2 N 15 111.269 0.000 . . . . . . . . . . 5768 1 66 . 1 1 11 11 GLN HE21 H 1 7.516 0.000 . . . . . . . . . . 5768 1 67 . 1 1 11 11 GLN HE22 H 1 6.837 0.001 . . . . . . . . . . 5768 1 68 . 1 1 12 12 VAL N N 15 123.597 0.000 . . . . . . . . . . 5768 1 69 . 1 1 12 12 VAL H H 1 8.439 0.000 . . . . . . . . . . 5768 1 70 . 1 1 12 12 VAL HA H 1 4.956 0.000 . . . . . . . . . . 5768 1 71 . 1 1 12 12 VAL HB H 1 1.550 0.000 . . . . . . . . . . 5768 1 72 . 1 1 12 12 VAL HG11 H 1 0.781 0.000 . . . . . . . . . . 5768 1 73 . 1 1 12 12 VAL HG12 H 1 0.781 0.000 . . . . . . . . . . 5768 1 74 . 1 1 12 12 VAL HG13 H 1 0.781 0.000 . . . . . . . . . . 5768 1 75 . 1 1 12 12 VAL HG21 H 1 0.666 0.001 . . . . . . . . . . 5768 1 76 . 1 1 12 12 VAL HG22 H 1 0.666 0.001 . . . . . . . . . . 5768 1 77 . 1 1 12 12 VAL HG23 H 1 0.666 0.001 . . . . . . . . . . 5768 1 78 . 1 1 13 13 SER N N 15 122.200 0.000 . . . . . . . . . . 5768 1 79 . 1 1 13 13 SER H H 1 9.448 0.000 . . . . . . . . . . 5768 1 80 . 1 1 13 13 SER HA H 1 4.819 0.004 . . . . . . . . . . 5768 1 81 . 1 1 13 13 SER HB2 H 1 3.842 0.000 . . . . . . . . . . 5768 1 82 . 1 1 13 13 SER HB3 H 1 3.698 0.000 . . . . . . . . . . 5768 1 83 . 1 1 14 14 GLY N N 15 109.002 0.000 . . . . . . . . . . 5768 1 84 . 1 1 14 14 GLY H H 1 8.546 0.000 . . . . . . . . . . 5768 1 85 . 1 1 14 14 GLY HA2 H 1 4.650 0.000 . . . . . . . . . . 5768 1 86 . 1 1 14 14 GLY HA3 H 1 3.651 0.000 . . . . . . . . . . 5768 1 87 . 1 1 15 15 MET N N 15 120.480 0.000 . . . . . . . . . . 5768 1 88 . 1 1 15 15 MET H H 1 9.178 0.000 . . . . . . . . . . 5768 1 89 . 1 1 15 15 MET HA H 1 4.751 0.000 . . . . . . . . . . 5768 1 90 . 1 1 15 15 MET HB2 H 1 2.485 0.000 . . . . . . . . . . 5768 1 91 . 1 1 15 15 MET HB3 H 1 1.300 0.000 . . . . . . . . . . 5768 1 92 . 1 1 15 15 MET HG2 H 1 2.022 0.009 . . . . . . . . . . 5768 1 93 . 1 1 15 15 MET HG3 H 1 1.664 0.000 . . . . . . . . . . 5768 1 94 . 1 1 16 16 THR N N 15 115.378 0.000 . . . . . . . . . . 5768 1 95 . 1 1 16 16 THR H H 1 9.109 0.002 . . . . . . . . . . 5768 1 96 . 1 1 16 16 THR HA H 1 4.474 0.000 . . . . . . . . . . 5768 1 97 . 1 1 16 16 THR HB H 1 3.213 0.000 . . . . . . . . . . 5768 1 98 . 1 1 16 16 THR HG21 H 1 1.097 0.000 . . . . . . . . . . 5768 1 99 . 1 1 16 16 THR HG22 H 1 1.097 0.000 . . . . . . . . . . 5768 1 100 . 1 1 16 16 THR HG23 H 1 1.097 0.000 . . . . . . . . . . 5768 1 101 . 1 1 17 17 CYS N N 15 115.662 0.000 . . . . . . . . . . 5768 1 102 . 1 1 17 17 CYS H H 1 7.915 0.000 . . . . . . . . . . 5768 1 103 . 1 1 17 17 CYS HA H 1 4.870 0.000 . . . . . . . . . . 5768 1 104 . 1 1 17 17 CYS HB2 H 1 3.324 0.000 . . . . . . . . . . 5768 1 105 . 1 1 17 17 CYS HB3 H 1 3.116 0.000 . . . . . . . . . . 5768 1 106 . 1 1 19 19 ALA N N 15 124.022 0.000 . . . . . . . . . . 5768 1 107 . 1 1 19 19 ALA H H 1 9.120 0.000 . . . . . . . . . . 5768 1 108 . 1 1 19 19 ALA HA H 1 4.212 0.000 . . . . . . . . . . 5768 1 109 . 1 1 19 19 ALA HB1 H 1 1.436 0.004 . . . . . . . . . . 5768 1 110 . 1 1 19 19 ALA HB2 H 1 1.436 0.004 . . . . . . . . . . 5768 1 111 . 1 1 19 19 ALA HB3 H 1 1.436 0.004 . . . . . . . . . . 5768 1 112 . 1 1 20 20 CYS N N 15 122.605 0.000 . . . . . . . . . . 5768 1 113 . 1 1 20 20 CYS H H 1 8.133 0.000 . . . . . . . . . . 5768 1 114 . 1 1 20 20 CYS HA H 1 3.984 0.000 . . . . . . . . . . 5768 1 115 . 1 1 20 20 CYS HB2 H 1 3.201 0.005 . . . . . . . . . . 5768 1 116 . 1 1 20 20 CYS HB3 H 1 2.503 0.003 . . . . . . . . . . 5768 1 117 . 1 1 21 21 ALA N N 15 118.779 0.000 . . . . . . . . . . 5768 1 118 . 1 1 21 21 ALA H H 1 6.524 0.000 . . . . . . . . . . 5768 1 119 . 1 1 21 21 ALA HA H 1 3.699 0.000 . . . . . . . . . . 5768 1 120 . 1 1 21 21 ALA HB1 H 1 1.317 0.001 . . . . . . . . . . 5768 1 121 . 1 1 21 21 ALA HB2 H 1 1.317 0.001 . . . . . . . . . . 5768 1 122 . 1 1 21 21 ALA HB3 H 1 1.317 0.001 . . . . . . . . . . 5768 1 123 . 1 1 22 22 ALA N N 15 117.504 0.000 . . . . . . . . . . 5768 1 124 . 1 1 22 22 ALA H H 1 7.576 0.000 . . . . . . . . . . 5768 1 125 . 1 1 22 22 ALA HA H 1 4.071 0.000 . . . . . . . . . . 5768 1 126 . 1 1 22 22 ALA HB1 H 1 1.377 0.000 . . . . . . . . . . 5768 1 127 . 1 1 22 22 ALA HB2 H 1 1.377 0.000 . . . . . . . . . . 5768 1 128 . 1 1 22 22 ALA HB3 H 1 1.377 0.000 . . . . . . . . . . 5768 1 129 . 1 1 23 23 ARG N N 15 117.504 0.000 . . . . . . . . . . 5768 1 130 . 1 1 23 23 ARG H H 1 7.718 0.000 . . . . . . . . . . 5768 1 131 . 1 1 23 23 ARG HA H 1 3.946 0.000 . . . . . . . . . . 5768 1 132 . 1 1 23 23 ARG HB2 H 1 1.997 0.000 . . . . . . . . . . 5768 1 133 . 1 1 23 23 ARG HG2 H 1 1.824 0.000 . . . . . . . . . . 5768 1 134 . 1 1 23 23 ARG HG3 H 1 1.571 0.000 . . . . . . . . . . 5768 1 135 . 1 1 23 23 ARG HD2 H 1 3.319 0.001 . . . . . . . . . . 5768 1 136 . 1 1 24 24 ILE N N 15 119.913 0.000 . . . . . . . . . . 5768 1 137 . 1 1 24 24 ILE H H 1 7.664 0.000 . . . . . . . . . . 5768 1 138 . 1 1 24 24 ILE HA H 1 3.423 0.001 . . . . . . . . . . 5768 1 139 . 1 1 24 24 ILE HB H 1 1.520 0.000 . . . . . . . . . . 5768 1 140 . 1 1 24 24 ILE HG21 H 1 0.313 0.000 . . . . . . . . . . 5768 1 141 . 1 1 24 24 ILE HG22 H 1 0.313 0.000 . . . . . . . . . . 5768 1 142 . 1 1 24 24 ILE HG23 H 1 0.313 0.000 . . . . . . . . . . 5768 1 143 . 1 1 24 24 ILE HG12 H 1 0.854 0.000 . . . . . . . . . . 5768 1 144 . 1 1 24 24 ILE HG13 H 1 0.463 0.002 . . . . . . . . . . 5768 1 145 . 1 1 24 24 ILE HD11 H 1 -0.092 0.000 . . . . . . . . . . 5768 1 146 . 1 1 24 24 ILE HD12 H 1 -0.092 0.000 . . . . . . . . . . 5768 1 147 . 1 1 24 24 ILE HD13 H 1 -0.092 0.000 . . . . . . . . . . 5768 1 148 . 1 1 25 25 GLU N N 15 118.354 0.000 . . . . . . . . . . 5768 1 149 . 1 1 25 25 GLU H H 1 8.272 0.000 . . . . . . . . . . 5768 1 150 . 1 1 25 25 GLU HA H 1 3.389 0.004 . . . . . . . . . . 5768 1 151 . 1 1 25 25 GLU HB2 H 1 2.041 0.000 . . . . . . . . . . 5768 1 152 . 1 1 25 25 GLU HB3 H 1 1.833 0.000 . . . . . . . . . . 5768 1 153 . 1 1 25 25 GLU HG2 H 1 2.445 0.000 . . . . . . . . . . 5768 1 154 . 1 1 26 26 LYS N N 15 115.469 0.000 . . . . . . . . . . 5768 1 155 . 1 1 26 26 LYS H H 1 8.242 0.000 . . . . . . . . . . 5768 1 156 . 1 1 26 26 LYS HA H 1 3.813 0.000 . . . . . . . . . . 5768 1 157 . 1 1 26 26 LYS HB2 H 1 1.801 0.000 . . . . . . . . . . 5768 1 158 . 1 1 26 26 LYS HB3 H 1 1.683 0.000 . . . . . . . . . . 5768 1 159 . 1 1 26 26 LYS HG2 H 1 1.304 0.000 . . . . . . . . . . 5768 1 160 . 1 1 26 26 LYS HD2 H 1 1.561 0.001 . . . . . . . . . . 5768 1 161 . 1 1 26 26 LYS HD3 H 1 1.484 0.009 . . . . . . . . . . 5768 1 162 . 1 1 26 26 LYS HE2 H 1 2.933 0.000 . . . . . . . . . . 5768 1 163 . 1 1 26 26 LYS HE3 H 1 2.845 0.000 . . . . . . . . . . 5768 1 164 . 1 1 27 27 GLY N N 15 104.325 0.000 . . . . . . . . . . 5768 1 165 . 1 1 27 27 GLY H H 1 7.767 0.000 . . . . . . . . . . 5768 1 166 . 1 1 27 27 GLY HA2 H 1 3.726 0.000 . . . . . . . . . . 5768 1 167 . 1 1 27 27 GLY HA3 H 1 3.439 0.000 . . . . . . . . . . 5768 1 168 . 1 1 28 28 LEU N N 15 119.953 0.011 . . . . . . . . . . 5768 1 169 . 1 1 28 28 LEU H H 1 8.221 0.000 . . . . . . . . . . 5768 1 170 . 1 1 28 28 LEU HA H 1 4.046 0.000 . . . . . . . . . . 5768 1 171 . 1 1 28 28 LEU HB2 H 1 1.650 0.000 . . . . . . . . . . 5768 1 172 . 1 1 28 28 LEU HB3 H 1 0.998 0.000 . . . . . . . . . . 5768 1 173 . 1 1 28 28 LEU HG H 1 1.108 0.000 . . . . . . . . . . 5768 1 174 . 1 1 28 28 LEU HD11 H 1 0.745 0.007 . . . . . . . . . . 5768 1 175 . 1 1 28 28 LEU HD12 H 1 0.745 0.007 . . . . . . . . . . 5768 1 176 . 1 1 28 28 LEU HD13 H 1 0.745 0.007 . . . . . . . . . . 5768 1 177 . 1 1 28 28 LEU HD21 H 1 0.480 0.002 . . . . . . . . . . 5768 1 178 . 1 1 28 28 LEU HD22 H 1 0.480 0.002 . . . . . . . . . . 5768 1 179 . 1 1 28 28 LEU HD23 H 1 0.480 0.002 . . . . . . . . . . 5768 1 180 . 1 1 29 29 LYS N N 15 114.642 0.000 . . . . . . . . . . 5768 1 181 . 1 1 29 29 LYS H H 1 7.969 0.000 . . . . . . . . . . 5768 1 182 . 1 1 29 29 LYS HA H 1 3.734 0.000 . . . . . . . . . . 5768 1 183 . 1 1 29 29 LYS HB2 H 1 1.826 0.002 . . . . . . . . . . 5768 1 184 . 1 1 29 29 LYS HB3 H 1 1.700 0.000 . . . . . . . . . . 5768 1 185 . 1 1 29 29 LYS HG2 H 1 1.458 0.000 . . . . . . . . . . 5768 1 186 . 1 1 29 29 LYS HD2 H 1 1.186 0.002 . . . . . . . . . . 5768 1 187 . 1 1 29 29 LYS HE2 H 1 3.344 0.000 . . . . . . . . . . 5768 1 188 . 1 1 29 29 LYS HE3 H 1 3.029 0.000 . . . . . . . . . . 5768 1 189 . 1 1 30 30 ARG N N 15 114.288 0.000 . . . . . . . . . . 5768 1 190 . 1 1 30 30 ARG H H 1 6.878 0.000 . . . . . . . . . . 5768 1 191 . 1 1 30 30 ARG HA H 1 4.236 0.000 . . . . . . . . . . 5768 1 192 . 1 1 30 30 ARG HB2 H 1 1.928 0.000 . . . . . . . . . . 5768 1 193 . 1 1 30 30 ARG HB3 H 1 1.675 0.000 . . . . . . . . . . 5768 1 194 . 1 1 30 30 ARG HG2 H 1 1.778 0.000 . . . . . . . . . . 5768 1 195 . 1 1 30 30 ARG HD2 H 1 3.088 0.002 . . . . . . . . . . 5768 1 196 . 1 1 31 31 MET N N 15 123.144 0.000 . . . . . . . . . . 5768 1 197 . 1 1 31 31 MET H H 1 7.768 0.000 . . . . . . . . . . 5768 1 198 . 1 1 31 31 MET HA H 1 4.448 0.000 . . . . . . . . . . 5768 1 199 . 1 1 31 31 MET HB2 H 1 2.048 0.001 . . . . . . . . . . 5768 1 200 . 1 1 31 31 MET HB3 H 1 2.126 0.000 . . . . . . . . . . 5768 1 201 . 1 1 31 31 MET HG2 H 1 2.633 0.001 . . . . . . . . . . 5768 1 202 . 1 1 31 31 MET HG3 H 1 2.460 0.000 . . . . . . . . . . 5768 1 203 . 1 1 32 32 PRO HA H 1 4.204 0.000 . . . . . . . . . . 5768 1 204 . 1 1 32 32 PRO HB2 H 1 2.247 0.000 . . . . . . . . . . 5768 1 205 . 1 1 32 32 PRO HB3 H 1 2.101 0.000 . . . . . . . . . . 5768 1 206 . 1 1 32 32 PRO HG2 H 1 1.923 0.000 . . . . . . . . . . 5768 1 207 . 1 1 32 32 PRO HG3 H 1 1.831 0.000 . . . . . . . . . . 5768 1 208 . 1 1 32 32 PRO HD2 H 1 4.011 0.005 . . . . . . . . . . 5768 1 209 . 1 1 32 32 PRO HD3 H 1 3.560 0.000 . . . . . . . . . . 5768 1 210 . 1 1 33 33 GLY N N 15 110.419 0.000 . . . . . . . . . . 5768 1 211 . 1 1 33 33 GLY H H 1 8.498 0.000 . . . . . . . . . . 5768 1 212 . 1 1 33 33 GLY HA2 H 1 4.145 0.000 . . . . . . . . . . 5768 1 213 . 1 1 33 33 GLY HA3 H 1 3.692 0.000 . . . . . . . . . . 5768 1 214 . 1 1 34 34 VAL N N 15 120.622 0.000 . . . . . . . . . . 5768 1 215 . 1 1 34 34 VAL H H 1 7.556 0.001 . . . . . . . . . . 5768 1 216 . 1 1 34 34 VAL HA H 1 4.048 0.000 . . . . . . . . . . 5768 1 217 . 1 1 34 34 VAL HB H 1 2.346 0.003 . . . . . . . . . . 5768 1 218 . 1 1 34 34 VAL HG11 H 1 0.746 0.000 . . . . . . . . . . 5768 1 219 . 1 1 34 34 VAL HG12 H 1 0.746 0.000 . . . . . . . . . . 5768 1 220 . 1 1 34 34 VAL HG13 H 1 0.746 0.000 . . . . . . . . . . 5768 1 221 . 1 1 34 34 VAL HG21 H 1 0.609 0.000 . . . . . . . . . . 5768 1 222 . 1 1 34 34 VAL HG22 H 1 0.609 0.000 . . . . . . . . . . 5768 1 223 . 1 1 34 34 VAL HG23 H 1 0.609 0.000 . . . . . . . . . . 5768 1 224 . 1 1 35 35 THR N N 15 124.916 0.000 . . . . . . . . . . 5768 1 225 . 1 1 35 35 THR H H 1 9.112 0.000 . . . . . . . . . . 5768 1 226 . 1 1 35 35 THR HA H 1 4.128 0.000 . . . . . . . . . . 5768 1 227 . 1 1 35 35 THR HB H 1 3.769 0.000 . . . . . . . . . . 5768 1 228 . 1 1 35 35 THR HG21 H 1 1.017 0.000 . . . . . . . . . . 5768 1 229 . 1 1 35 35 THR HG22 H 1 1.017 0.000 . . . . . . . . . . 5768 1 230 . 1 1 35 35 THR HG23 H 1 1.017 0.000 . . . . . . . . . . 5768 1 231 . 1 1 36 36 ASP N N 15 117.945 0.007 . . . . . . . . . . 5768 1 232 . 1 1 36 36 ASP H H 1 8.004 0.000 . . . . . . . . . . 5768 1 233 . 1 1 36 36 ASP HA H 1 4.617 0.000 . . . . . . . . . . 5768 1 234 . 1 1 36 36 ASP HB2 H 1 2.524 0.002 . . . . . . . . . . 5768 1 235 . 1 1 36 36 ASP HB3 H 1 2.272 0.000 . . . . . . . . . . 5768 1 236 . 1 1 37 37 ALA N N 15 121.047 0.000 . . . . . . . . . . 5768 1 237 . 1 1 37 37 ALA H H 1 8.155 0.000 . . . . . . . . . . 5768 1 238 . 1 1 37 37 ALA HA H 1 5.110 0.000 . . . . . . . . . . 5768 1 239 . 1 1 37 37 ALA HB1 H 1 1.122 0.000 . . . . . . . . . . 5768 1 240 . 1 1 37 37 ALA HB2 H 1 1.122 0.000 . . . . . . . . . . 5768 1 241 . 1 1 37 37 ALA HB3 H 1 1.122 0.000 . . . . . . . . . . 5768 1 242 . 1 1 38 38 ASN N N 15 117.235 0.008 . . . . . . . . . . 5768 1 243 . 1 1 38 38 ASN H H 1 8.708 0.000 . . . . . . . . . . 5768 1 244 . 1 1 38 38 ASN HA H 1 4.947 0.000 . . . . . . . . . . 5768 1 245 . 1 1 38 38 ASN HB2 H 1 2.477 0.000 . . . . . . . . . . 5768 1 246 . 1 1 38 38 ASN ND2 N 15 114.245 0.000 . . . . . . . . . . 5768 1 247 . 1 1 38 38 ASN HD21 H 1 7.586 0.002 . . . . . . . . . . 5768 1 248 . 1 1 38 38 ASN HD22 H 1 6.646 0.002 . . . . . . . . . . 5768 1 249 . 1 1 39 39 VAL N N 15 126.006 0.000 . . . . . . . . . . 5768 1 250 . 1 1 39 39 VAL H H 1 9.783 0.000 . . . . . . . . . . 5768 1 251 . 1 1 39 39 VAL HA H 1 4.346 0.000 . . . . . . . . . . 5768 1 252 . 1 1 39 39 VAL HB H 1 1.848 0.000 . . . . . . . . . . 5768 1 253 . 1 1 39 39 VAL HG11 H 1 0.840 0.004 . . . . . . . . . . 5768 1 254 . 1 1 39 39 VAL HG12 H 1 0.840 0.004 . . . . . . . . . . 5768 1 255 . 1 1 39 39 VAL HG13 H 1 0.840 0.004 . . . . . . . . . . 5768 1 256 . 1 1 39 39 VAL HG21 H 1 0.581 0.000 . . . . . . . . . . 5768 1 257 . 1 1 39 39 VAL HG22 H 1 0.581 0.000 . . . . . . . . . . 5768 1 258 . 1 1 39 39 VAL HG23 H 1 0.581 0.000 . . . . . . . . . . 5768 1 259 . 1 1 40 40 ASN N N 15 126.715 0.000 . . . . . . . . . . 5768 1 260 . 1 1 40 40 ASN H H 1 8.919 0.000 . . . . . . . . . . 5768 1 261 . 1 1 40 40 ASN HA H 1 4.777 0.000 . . . . . . . . . . 5768 1 262 . 1 1 40 40 ASN HB2 H 1 3.040 0.005 . . . . . . . . . . 5768 1 263 . 1 1 40 40 ASN HB3 H 1 2.394 0.000 . . . . . . . . . . 5768 1 264 . 1 1 40 40 ASN ND2 N 15 111.926 0.000 . . . . . . . . . . 5768 1 265 . 1 1 40 40 ASN HD21 H 1 7.353 0.000 . . . . . . . . . . 5768 1 266 . 1 1 40 40 ASN HD22 H 1 6.842 0.000 . . . . . . . . . . 5768 1 267 . 1 1 41 41 LEU N N 15 125.388 0.000 . . . . . . . . . . 5768 1 268 . 1 1 41 41 LEU H H 1 8.768 0.000 . . . . . . . . . . 5768 1 269 . 1 1 41 41 LEU HA H 1 3.721 0.000 . . . . . . . . . . 5768 1 270 . 1 1 41 41 LEU HB2 H 1 1.512 0.000 . . . . . . . . . . 5768 1 271 . 1 1 41 41 LEU HB3 H 1 1.436 0.000 . . . . . . . . . . 5768 1 272 . 1 1 41 41 LEU HG H 1 1.395 0.000 . . . . . . . . . . 5768 1 273 . 1 1 41 41 LEU HD11 H 1 0.635 0.000 . . . . . . . . . . 5768 1 274 . 1 1 41 41 LEU HD12 H 1 0.635 0.000 . . . . . . . . . . 5768 1 275 . 1 1 41 41 LEU HD13 H 1 0.635 0.000 . . . . . . . . . . 5768 1 276 . 1 1 41 41 LEU HD21 H 1 0.553 0.000 . . . . . . . . . . 5768 1 277 . 1 1 41 41 LEU HD22 H 1 0.553 0.000 . . . . . . . . . . 5768 1 278 . 1 1 41 41 LEU HD23 H 1 0.553 0.000 . . . . . . . . . . 5768 1 279 . 1 1 42 42 ALA N N 15 119.488 0.000 . . . . . . . . . . 5768 1 280 . 1 1 42 42 ALA H H 1 8.027 0.000 . . . . . . . . . . 5768 1 281 . 1 1 42 42 ALA HA H 1 4.051 0.000 . . . . . . . . . . 5768 1 282 . 1 1 42 42 ALA HB1 H 1 1.410 0.000 . . . . . . . . . . 5768 1 283 . 1 1 42 42 ALA HB2 H 1 1.410 0.000 . . . . . . . . . . 5768 1 284 . 1 1 42 42 ALA HB3 H 1 1.410 0.000 . . . . . . . . . . 5768 1 285 . 1 1 43 43 THR N N 15 104.184 0.000 . . . . . . . . . . 5768 1 286 . 1 1 43 43 THR H H 1 7.208 0.000 . . . . . . . . . . 5768 1 287 . 1 1 43 43 THR HA H 1 4.340 0.002 . . . . . . . . . . 5768 1 288 . 1 1 43 43 THR HB H 1 4.419 0.000 . . . . . . . . . . 5768 1 289 . 1 1 43 43 THR HG21 H 1 0.959 0.000 . . . . . . . . . . 5768 1 290 . 1 1 43 43 THR HG22 H 1 0.959 0.000 . . . . . . . . . . 5768 1 291 . 1 1 43 43 THR HG23 H 1 0.959 0.000 . . . . . . . . . . 5768 1 292 . 1 1 44 44 GLU N N 15 119.913 0.000 . . . . . . . . . . 5768 1 293 . 1 1 44 44 GLU H H 1 7.759 0.000 . . . . . . . . . . 5768 1 294 . 1 1 44 44 GLU HA H 1 3.368 0.000 . . . . . . . . . . 5768 1 295 . 1 1 44 44 GLU HB2 H 1 2.429 0.006 . . . . . . . . . . 5768 1 296 . 1 1 44 44 GLU HB3 H 1 2.210 0.000 . . . . . . . . . . 5768 1 297 . 1 1 44 44 GLU HG2 H 1 2.049 0.000 . . . . . . . . . . 5768 1 298 . 1 1 45 45 THR N N 15 110.034 0.010 . . . . . . . . . . 5768 1 299 . 1 1 45 45 THR H H 1 7.624 0.000 . . . . . . . . . . 5768 1 300 . 1 1 45 45 THR HA H 1 5.077 0.002 . . . . . . . . . . 5768 1 301 . 1 1 45 45 THR HB H 1 3.610 0.000 . . . . . . . . . . 5768 1 302 . 1 1 45 45 THR HG21 H 1 0.949 0.000 . . . . . . . . . . 5768 1 303 . 1 1 45 45 THR HG22 H 1 0.949 0.000 . . . . . . . . . . 5768 1 304 . 1 1 45 45 THR HG23 H 1 0.949 0.000 . . . . . . . . . . 5768 1 305 . 1 1 46 46 VAL N N 15 124.798 0.000 . . . . . . . . . . 5768 1 306 . 1 1 46 46 VAL H H 1 9.245 0.000 . . . . . . . . . . 5768 1 307 . 1 1 46 46 VAL HA H 1 4.526 0.007 . . . . . . . . . . 5768 1 308 . 1 1 46 46 VAL HB H 1 1.652 0.000 . . . . . . . . . . 5768 1 309 . 1 1 46 46 VAL HG11 H 1 0.955 0.000 . . . . . . . . . . 5768 1 310 . 1 1 46 46 VAL HG12 H 1 0.955 0.000 . . . . . . . . . . 5768 1 311 . 1 1 46 46 VAL HG13 H 1 0.955 0.000 . . . . . . . . . . 5768 1 312 . 1 1 46 46 VAL HG21 H 1 0.555 0.000 . . . . . . . . . . 5768 1 313 . 1 1 46 46 VAL HG22 H 1 0.555 0.000 . . . . . . . . . . 5768 1 314 . 1 1 46 46 VAL HG23 H 1 0.555 0.000 . . . . . . . . . . 5768 1 315 . 1 1 47 47 ASN N N 15 126.573 0.000 . . . . . . . . . . 5768 1 316 . 1 1 47 47 ASN H H 1 8.732 0.000 . . . . . . . . . . 5768 1 317 . 1 1 47 47 ASN HA H 1 5.511 0.004 . . . . . . . . . . 5768 1 318 . 1 1 47 47 ASN HB2 H 1 2.523 0.000 . . . . . . . . . . 5768 1 319 . 1 1 47 47 ASN ND2 N 15 112.119 0.000 . . . . . . . . . . 5768 1 320 . 1 1 47 47 ASN HD21 H 1 7.433 0.000 . . . . . . . . . . 5768 1 321 . 1 1 47 47 ASN HD22 H 1 6.780 0.000 . . . . . . . . . . 5768 1 322 . 1 1 48 48 VAL N N 15 124.164 0.000 . . . . . . . . . . 5768 1 323 . 1 1 48 48 VAL H H 1 9.150 0.000 . . . . . . . . . . 5768 1 324 . 1 1 48 48 VAL HA H 1 4.629 0.000 . . . . . . . . . . 5768 1 325 . 1 1 48 48 VAL HB H 1 1.866 0.000 . . . . . . . . . . 5768 1 326 . 1 1 48 48 VAL HG11 H 1 0.994 0.001 . . . . . . . . . . 5768 1 327 . 1 1 48 48 VAL HG12 H 1 0.994 0.001 . . . . . . . . . . 5768 1 328 . 1 1 48 48 VAL HG13 H 1 0.994 0.001 . . . . . . . . . . 5768 1 329 . 1 1 48 48 VAL HG21 H 1 0.730 0.007 . . . . . . . . . . 5768 1 330 . 1 1 48 48 VAL HG22 H 1 0.730 0.007 . . . . . . . . . . 5768 1 331 . 1 1 48 48 VAL HG23 H 1 0.730 0.007 . . . . . . . . . . 5768 1 332 . 1 1 49 49 ILE N N 15 127.707 0.000 . . . . . . . . . . 5768 1 333 . 1 1 49 49 ILE H H 1 8.452 0.000 . . . . . . . . . . 5768 1 334 . 1 1 49 49 ILE HA H 1 5.121 0.003 . . . . . . . . . . 5768 1 335 . 1 1 49 49 ILE HB H 1 1.460 0.000 . . . . . . . . . . 5768 1 336 . 1 1 49 49 ILE HG21 H 1 0.746 0.000 . . . . . . . . . . 5768 1 337 . 1 1 49 49 ILE HG22 H 1 0.746 0.000 . . . . . . . . . . 5768 1 338 . 1 1 49 49 ILE HG23 H 1 0.746 0.000 . . . . . . . . . . 5768 1 339 . 1 1 49 49 ILE HG12 H 1 0.884 0.003 . . . . . . . . . . 5768 1 340 . 1 1 49 49 ILE HD11 H 1 0.674 0.000 . . . . . . . . . . 5768 1 341 . 1 1 49 49 ILE HD12 H 1 0.674 0.000 . . . . . . . . . . 5768 1 342 . 1 1 49 49 ILE HD13 H 1 0.674 0.000 . . . . . . . . . . 5768 1 343 . 1 1 50 50 TYR N N 15 124.325 0.000 . . . . . . . . . . 5768 1 344 . 1 1 50 50 TYR H H 1 9.311 0.000 . . . . . . . . . . 5768 1 345 . 1 1 50 50 TYR HA H 1 5.490 0.000 . . . . . . . . . . 5768 1 346 . 1 1 50 50 TYR HB2 H 1 2.646 0.000 . . . . . . . . . . 5768 1 347 . 1 1 50 50 TYR HB3 H 1 2.469 0.000 . . . . . . . . . . 5768 1 348 . 1 1 50 50 TYR HD1 H 1 6.500 0.002 . . . . . . . . . . 5768 1 349 . 1 1 50 50 TYR HE1 H 1 6.392 0.000 . . . . . . . . . . 5768 1 350 . 1 1 51 51 ASP N N 15 119.205 0.000 . . . . . . . . . . 5768 1 351 . 1 1 51 51 ASP H H 1 8.847 0.000 . . . . . . . . . . 5768 1 352 . 1 1 51 51 ASP HA H 1 5.004 0.000 . . . . . . . . . . 5768 1 353 . 1 1 51 51 ASP HB2 H 1 2.956 0.001 . . . . . . . . . . 5768 1 354 . 1 1 51 51 ASP HB3 H 1 2.474 0.000 . . . . . . . . . . 5768 1 355 . 1 1 52 52 PRO HA H 1 5.081 0.000 . . . . . . . . . . 5768 1 356 . 1 1 52 52 PRO HB2 H 1 2.141 0.000 . . . . . . . . . . 5768 1 357 . 1 1 52 52 PRO HG2 H 1 1.915 0.002 . . . . . . . . . . 5768 1 358 . 1 1 52 52 PRO HG3 H 1 1.681 0.000 . . . . . . . . . . 5768 1 359 . 1 1 52 52 PRO HD2 H 1 4.022 0.004 . . . . . . . . . . 5768 1 360 . 1 1 52 52 PRO HD3 H 1 3.563 0.003 . . . . . . . . . . 5768 1 361 . 1 1 53 53 ALA N N 15 120.901 0.000 . . . . . . . . . . 5768 1 362 . 1 1 53 53 ALA H H 1 8.548 0.000 . . . . . . . . . . 5768 1 363 . 1 1 53 53 ALA HA H 1 4.240 0.000 . . . . . . . . . . 5768 1 364 . 1 1 53 53 ALA HB1 H 1 1.380 0.000 . . . . . . . . . . 5768 1 365 . 1 1 53 53 ALA HB2 H 1 1.380 0.000 . . . . . . . . . . 5768 1 366 . 1 1 53 53 ALA HB3 H 1 1.380 0.000 . . . . . . . . . . 5768 1 367 . 1 1 54 54 GLU N N 15 115.477 0.019 . . . . . . . . . . 5768 1 368 . 1 1 54 54 GLU H H 1 7.742 0.000 . . . . . . . . . . 5768 1 369 . 1 1 54 54 GLU HA H 1 4.403 0.000 . . . . . . . . . . 5768 1 370 . 1 1 54 54 GLU HB2 H 1 1.930 0.000 . . . . . . . . . . 5768 1 371 . 1 1 54 54 GLU HB3 H 1 1.758 0.000 . . . . . . . . . . 5768 1 372 . 1 1 54 54 GLU HG2 H 1 2.116 0.000 . . . . . . . . . . 5768 1 373 . 1 1 55 55 THR N N 15 114.055 0.011 . . . . . . . . . . 5768 1 374 . 1 1 55 55 THR H H 1 8.008 0.000 . . . . . . . . . . 5768 1 375 . 1 1 55 55 THR HA H 1 4.486 0.001 . . . . . . . . . . 5768 1 376 . 1 1 55 55 THR HB H 1 4.127 0.000 . . . . . . . . . . 5768 1 377 . 1 1 55 55 THR HG21 H 1 0.864 0.000 . . . . . . . . . . 5768 1 378 . 1 1 55 55 THR HG22 H 1 0.864 0.000 . . . . . . . . . . 5768 1 379 . 1 1 55 55 THR HG23 H 1 0.864 0.000 . . . . . . . . . . 5768 1 380 . 1 1 55 55 THR HG1 H 1 5.352 0.000 . . . . . . . . . . 5768 1 381 . 1 1 56 56 GLY N N 15 104.959 0.000 . . . . . . . . . . 5768 1 382 . 1 1 56 56 GLY H H 1 7.896 0.003 . . . . . . . . . . 5768 1 383 . 1 1 56 56 GLY HA2 H 1 4.138 0.000 . . . . . . . . . . 5768 1 384 . 1 1 56 56 GLY HA3 H 1 3.878 0.000 . . . . . . . . . . 5768 1 385 . 1 1 57 57 THR N N 15 110.037 0.000 . . . . . . . . . . 5768 1 386 . 1 1 57 57 THR H H 1 8.191 0.000 . . . . . . . . . . 5768 1 387 . 1 1 57 57 THR HA H 1 3.312 0.002 . . . . . . . . . . 5768 1 388 . 1 1 57 57 THR HB H 1 3.968 0.000 . . . . . . . . . . 5768 1 389 . 1 1 57 57 THR HG21 H 1 1.076 0.000 . . . . . . . . . . 5768 1 390 . 1 1 57 57 THR HG22 H 1 1.076 0.000 . . . . . . . . . . 5768 1 391 . 1 1 57 57 THR HG23 H 1 1.076 0.000 . . . . . . . . . . 5768 1 392 . 1 1 58 58 ALA N N 15 124.207 0.000 . . . . . . . . . . 5768 1 393 . 1 1 58 58 ALA H H 1 8.366 0.000 . . . . . . . . . . 5768 1 394 . 1 1 58 58 ALA HA H 1 3.994 0.000 . . . . . . . . . . 5768 1 395 . 1 1 58 58 ALA HB1 H 1 1.267 0.000 . . . . . . . . . . 5768 1 396 . 1 1 58 58 ALA HB2 H 1 1.267 0.000 . . . . . . . . . . 5768 1 397 . 1 1 58 58 ALA HB3 H 1 1.267 0.000 . . . . . . . . . . 5768 1 398 . 1 1 59 59 ALA N N 15 120.664 0.000 . . . . . . . . . . 5768 1 399 . 1 1 59 59 ALA H H 1 7.675 0.000 . . . . . . . . . . 5768 1 400 . 1 1 59 59 ALA HB1 H 1 1.291 0.000 . . . . . . . . . . 5768 1 401 . 1 1 59 59 ALA HB2 H 1 1.291 0.000 . . . . . . . . . . 5768 1 402 . 1 1 59 59 ALA HB3 H 1 1.291 0.000 . . . . . . . . . . 5768 1 403 . 1 1 60 60 ILE N N 15 120.313 0.009 . . . . . . . . . . 5768 1 404 . 1 1 60 60 ILE H H 1 7.473 0.000 . . . . . . . . . . 5768 1 405 . 1 1 60 60 ILE HA H 1 3.215 0.000 . . . . . . . . . . 5768 1 406 . 1 1 60 60 ILE HB H 1 1.462 0.000 . . . . . . . . . . 5768 1 407 . 1 1 60 60 ILE HG21 H 1 0.473 0.000 . . . . . . . . . . 5768 1 408 . 1 1 60 60 ILE HG22 H 1 0.473 0.000 . . . . . . . . . . 5768 1 409 . 1 1 60 60 ILE HG23 H 1 0.473 0.000 . . . . . . . . . . 5768 1 410 . 1 1 60 60 ILE HG12 H 1 1.785 0.002 . . . . . . . . . . 5768 1 411 . 1 1 60 60 ILE HG13 H 1 0.639 0.000 . . . . . . . . . . 5768 1 412 . 1 1 60 60 ILE HD11 H 1 -0.059 0.003 . . . . . . . . . . 5768 1 413 . 1 1 60 60 ILE HD12 H 1 -0.059 0.003 . . . . . . . . . . 5768 1 414 . 1 1 60 60 ILE HD13 H 1 -0.059 0.003 . . . . . . . . . . 5768 1 415 . 1 1 61 61 GLN N N 15 118.067 0.001 . . . . . . . . . . 5768 1 416 . 1 1 61 61 GLN H H 1 8.208 0.000 . . . . . . . . . . 5768 1 417 . 1 1 61 61 GLN HA H 1 3.636 0.000 . . . . . . . . . . 5768 1 418 . 1 1 61 61 GLN HB2 H 1 2.008 0.000 . . . . . . . . . . 5768 1 419 . 1 1 61 61 GLN HG2 H 1 2.286 0.000 . . . . . . . . . . 5768 1 420 . 1 1 61 61 GLN HG3 H 1 2.138 0.000 . . . . . . . . . . 5768 1 421 . 1 1 61 61 GLN NE2 N 15 109.143 0.000 . . . . . . . . . . 5768 1 422 . 1 1 61 61 GLN HE21 H 1 7.186 0.000 . . . . . . . . . . 5768 1 423 . 1 1 61 61 GLN HE22 H 1 6.564 0.001 . . . . . . . . . . 5768 1 424 . 1 1 62 62 GLU N N 15 117.476 0.000 . . . . . . . . . . 5768 1 425 . 1 1 62 62 GLU H H 1 8.017 0.000 . . . . . . . . . . 5768 1 426 . 1 1 62 62 GLU HA H 1 3.956 0.004 . . . . . . . . . . 5768 1 427 . 1 1 62 62 GLU HB2 H 1 2.069 0.000 . . . . . . . . . . 5768 1 428 . 1 1 62 62 GLU HB3 H 1 1.982 0.000 . . . . . . . . . . 5768 1 429 . 1 1 62 62 GLU HG2 H 1 2.282 0.000 . . . . . . . . . . 5768 1 430 . 1 1 63 63 LYS N N 15 119.602 0.000 . . . . . . . . . . 5768 1 431 . 1 1 63 63 LYS H H 1 7.632 0.000 . . . . . . . . . . 5768 1 432 . 1 1 63 63 LYS HA H 1 3.964 0.006 . . . . . . . . . . 5768 1 433 . 1 1 63 63 LYS HB2 H 1 1.964 0.001 . . . . . . . . . . 5768 1 434 . 1 1 63 63 LYS HB3 H 1 1.803 0.001 . . . . . . . . . . 5768 1 435 . 1 1 63 63 LYS HG2 H 1 1.472 0.000 . . . . . . . . . . 5768 1 436 . 1 1 63 63 LYS HG3 H 1 1.093 0.005 . . . . . . . . . . 5768 1 437 . 1 1 63 63 LYS HD2 H 1 1.600 0.001 . . . . . . . . . . 5768 1 438 . 1 1 63 63 LYS HE2 H 1 2.799 0.002 . . . . . . . . . . 5768 1 439 . 1 1 63 63 LYS HE3 H 1 2.666 0.000 . . . . . . . . . . 5768 1 440 . 1 1 64 64 ILE N N 15 117.712 0.000 . . . . . . . . . . 5768 1 441 . 1 1 64 64 ILE H H 1 7.535 0.000 . . . . . . . . . . 5768 1 442 . 1 1 64 64 ILE HA H 1 3.329 0.001 . . . . . . . . . . 5768 1 443 . 1 1 64 64 ILE HB H 1 1.843 0.000 . . . . . . . . . . 5768 1 444 . 1 1 64 64 ILE HG21 H 1 0.627 0.000 . . . . . . . . . . 5768 1 445 . 1 1 64 64 ILE HG22 H 1 0.627 0.000 . . . . . . . . . . 5768 1 446 . 1 1 64 64 ILE HG23 H 1 0.627 0.000 . . . . . . . . . . 5768 1 447 . 1 1 64 64 ILE HG12 H 1 0.885 0.000 . . . . . . . . . . 5768 1 448 . 1 1 64 64 ILE HG13 H 1 0.750 0.002 . . . . . . . . . . 5768 1 449 . 1 1 64 64 ILE HD11 H 1 0.684 0.000 . . . . . . . . . . 5768 1 450 . 1 1 64 64 ILE HD12 H 1 0.684 0.000 . . . . . . . . . . 5768 1 451 . 1 1 64 64 ILE HD13 H 1 0.684 0.000 . . . . . . . . . . 5768 1 452 . 1 1 65 65 GLU N N 15 118.185 0.000 . . . . . . . . . . 5768 1 453 . 1 1 65 65 GLU H H 1 7.896 0.000 . . . . . . . . . . 5768 1 454 . 1 1 65 65 GLU HA H 1 4.629 0.000 . . . . . . . . . . 5768 1 455 . 1 1 65 65 GLU HB2 H 1 2.128 0.004 . . . . . . . . . . 5768 1 456 . 1 1 65 65 GLU HB3 H 1 1.982 0.003 . . . . . . . . . . 5768 1 457 . 1 1 65 65 GLU HG2 H 1 2.462 0.000 . . . . . . . . . . 5768 1 458 . 1 1 65 65 GLU HG3 H 1 2.329 0.000 . . . . . . . . . . 5768 1 459 . 1 1 66 66 LYS N N 15 122.557 0.011 . . . . . . . . . . 5768 1 460 . 1 1 66 66 LYS H H 1 8.660 0.000 . . . . . . . . . . 5768 1 461 . 1 1 66 66 LYS HA H 1 3.969 0.000 . . . . . . . . . . 5768 1 462 . 1 1 66 66 LYS HB2 H 1 1.965 0.000 . . . . . . . . . . 5768 1 463 . 1 1 66 66 LYS HB3 H 1 1.832 0.002 . . . . . . . . . . 5768 1 464 . 1 1 66 66 LYS HG2 H 1 1.452 0.000 . . . . . . . . . . 5768 1 465 . 1 1 66 66 LYS HD2 H 1 1.546 0.002 . . . . . . . . . . 5768 1 466 . 1 1 66 66 LYS HE2 H 1 2.881 0.000 . . . . . . . . . . 5768 1 467 . 1 1 66 66 LYS HE3 H 1 2.832 0.000 . . . . . . . . . . 5768 1 468 . 1 1 67 67 LEU N N 15 118.303 0.000 . . . . . . . . . . 5768 1 469 . 1 1 67 67 LEU H H 1 7.853 0.000 . . . . . . . . . . 5768 1 470 . 1 1 67 67 LEU HA H 1 4.149 0.000 . . . . . . . . . . 5768 1 471 . 1 1 67 67 LEU HB2 H 1 2.223 0.001 . . . . . . . . . . 5768 1 472 . 1 1 67 67 LEU HB3 H 1 1.495 0.000 . . . . . . . . . . 5768 1 473 . 1 1 67 67 LEU HG H 1 1.926 0.002 . . . . . . . . . . 5768 1 474 . 1 1 67 67 LEU HD11 H 1 0.779 0.000 . . . . . . . . . . 5768 1 475 . 1 1 67 67 LEU HD12 H 1 0.779 0.000 . . . . . . . . . . 5768 1 476 . 1 1 67 67 LEU HD13 H 1 0.779 0.000 . . . . . . . . . . 5768 1 477 . 1 1 67 67 LEU HD21 H 1 0.753 0.000 . . . . . . . . . . 5768 1 478 . 1 1 67 67 LEU HD22 H 1 0.753 0.000 . . . . . . . . . . 5768 1 479 . 1 1 67 67 LEU HD23 H 1 0.753 0.000 . . . . . . . . . . 5768 1 480 . 1 1 68 68 GLY N N 15 104.132 0.000 . . . . . . . . . . 5768 1 481 . 1 1 68 68 GLY H H 1 7.647 0.000 . . . . . . . . . . 5768 1 482 . 1 1 68 68 GLY HA2 H 1 3.870 0.000 . . . . . . . . . . 5768 1 483 . 1 1 68 68 GLY HA3 H 1 3.361 0.000 . . . . . . . . . . 5768 1 484 . 1 1 69 69 TYR N N 15 119.720 0.000 . . . . . . . . . . 5768 1 485 . 1 1 69 69 TYR H H 1 7.166 0.000 . . . . . . . . . . 5768 1 486 . 1 1 69 69 TYR HA H 1 4.578 0.000 . . . . . . . . . . 5768 1 487 . 1 1 69 69 TYR HB2 H 1 3.083 0.000 . . . . . . . . . . 5768 1 488 . 1 1 69 69 TYR HB3 H 1 2.189 0.000 . . . . . . . . . . 5768 1 489 . 1 1 69 69 TYR HD1 H 1 6.691 0.002 . . . . . . . . . . 5768 1 490 . 1 1 69 69 TYR HE1 H 1 6.697 0.000 . . . . . . . . . . 5768 1 491 . 1 1 70 70 HIS N N 15 114.996 0.000 . . . . . . . . . . 5768 1 492 . 1 1 70 70 HIS H H 1 7.694 0.000 . . . . . . . . . . 5768 1 493 . 1 1 70 70 HIS HA H 1 5.067 0.000 . . . . . . . . . . 5768 1 494 . 1 1 70 70 HIS HB2 H 1 3.022 0.000 . . . . . . . . . . 5768 1 495 . 1 1 70 70 HIS HB3 H 1 2.886 0.000 . . . . . . . . . . 5768 1 496 . 1 1 71 71 VAL N N 15 125.034 0.000 . . . . . . . . . . 5768 1 497 . 1 1 71 71 VAL H H 1 8.856 0.000 . . . . . . . . . . 5768 1 498 . 1 1 71 71 VAL HA H 1 4.367 0.000 . . . . . . . . . . 5768 1 499 . 1 1 71 71 VAL HB H 1 1.852 0.000 . . . . . . . . . . 5768 1 500 . 1 1 71 71 VAL HG11 H 1 0.887 0.001 . . . . . . . . . . 5768 1 501 . 1 1 71 71 VAL HG12 H 1 0.887 0.001 . . . . . . . . . . 5768 1 502 . 1 1 71 71 VAL HG13 H 1 0.887 0.001 . . . . . . . . . . 5768 1 503 . 1 1 71 71 VAL HG21 H 1 0.784 0.001 . . . . . . . . . . 5768 1 504 . 1 1 71 71 VAL HG22 H 1 0.784 0.001 . . . . . . . . . . 5768 1 505 . 1 1 71 71 VAL HG23 H 1 0.784 0.001 . . . . . . . . . . 5768 1 506 . 1 1 72 72 VAL N N 15 128.340 0.000 . . . . . . . . . . 5768 1 507 . 1 1 72 72 VAL H H 1 8.454 0.000 . . . . . . . . . . 5768 1 508 . 1 1 72 72 VAL HA H 1 3.824 0.000 . . . . . . . . . . 5768 1 509 . 1 1 72 72 VAL HB H 1 1.758 0.003 . . . . . . . . . . 5768 1 510 . 1 1 72 72 VAL HG11 H 1 0.773 0.000 . . . . . . . . . . 5768 1 511 . 1 1 72 72 VAL HG12 H 1 0.773 0.000 . . . . . . . . . . 5768 1 512 . 1 1 72 72 VAL HG13 H 1 0.773 0.000 . . . . . . . . . . 5768 1 513 . 1 1 72 72 VAL HG21 H 1 0.695 0.000 . . . . . . . . . . 5768 1 514 . 1 1 72 72 VAL HG22 H 1 0.695 0.000 . . . . . . . . . . 5768 1 515 . 1 1 72 72 VAL HG23 H 1 0.695 0.000 . . . . . . . . . . 5768 1 516 . 1 1 73 73 ILE N N 15 126.715 0.000 . . . . . . . . . . 5768 1 517 . 1 1 73 73 ILE H H 1 8.197 0.000 . . . . . . . . . . 5768 1 518 . 1 1 73 73 ILE HA H 1 4.160 0.001 . . . . . . . . . . 5768 1 519 . 1 1 73 73 ILE HB H 1 1.734 0.000 . . . . . . . . . . 5768 1 520 . 1 1 73 73 ILE HG21 H 1 0.779 0.000 . . . . . . . . . . 5768 1 521 . 1 1 73 73 ILE HG22 H 1 0.779 0.000 . . . . . . . . . . 5768 1 522 . 1 1 73 73 ILE HG23 H 1 0.779 0.000 . . . . . . . . . . 5768 1 523 . 1 1 73 73 ILE HG12 H 1 1.341 0.000 . . . . . . . . . . 5768 1 524 . 1 1 73 73 ILE HG13 H 1 1.056 0.000 . . . . . . . . . . 5768 1 525 . 1 1 73 73 ILE HD11 H 1 0.711 0.002 . . . . . . . . . . 5768 1 526 . 1 1 73 73 ILE HD12 H 1 0.711 0.002 . . . . . . . . . . 5768 1 527 . 1 1 73 73 ILE HD13 H 1 0.711 0.002 . . . . . . . . . . 5768 1 528 . 1 1 74 74 GLU N N 15 125.742 0.000 . . . . . . . . . . 5768 1 529 . 1 1 74 74 GLU H H 1 8.548 0.002 . . . . . . . . . . 5768 1 530 . 1 1 74 74 GLU HA H 1 4.156 0.000 . . . . . . . . . . 5768 1 531 . 1 1 74 74 GLU HB2 H 1 1.959 0.002 . . . . . . . . . . 5768 1 532 . 1 1 74 74 GLU HB3 H 1 1.875 0.001 . . . . . . . . . . 5768 1 533 . 1 1 74 74 GLU HG2 H 1 2.168 0.000 . . . . . . . . . . 5768 1 534 . 1 1 75 75 GLY N N 15 110.273 0.000 . . . . . . . . . . 5768 1 535 . 1 1 75 75 GLY H H 1 8.438 0.000 . . . . . . . . . . 5768 1 536 . 1 1 75 75 GLY HA2 H 1 3.840 0.000 . . . . . . . . . . 5768 1 537 . 1 1 75 75 GLY HA3 H 1 3.775 0.000 . . . . . . . . . . 5768 1 538 . 1 1 76 76 ARG N N 15 125.273 0.008 . . . . . . . . . . 5768 1 539 . 1 1 76 76 ARG H H 1 7.720 0.000 . . . . . . . . . . 5768 1 540 . 1 1 76 76 ARG HA H 1 4.140 0.000 . . . . . . . . . . 5768 1 541 . 1 1 76 76 ARG HB2 H 1 1.762 0.000 . . . . . . . . . . 5768 1 542 . 1 1 76 76 ARG HB3 H 1 1.620 0.000 . . . . . . . . . . 5768 1 543 . 1 1 76 76 ARG HG2 H 1 1.487 0.000 . . . . . . . . . . 5768 1 544 . 1 1 76 76 ARG HD2 H 1 3.078 0.000 . . . . . . . . . . 5768 1 stop_ save_