data_7068 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7068 _Entry.Title ; Solution structure and intermolecular interactions of the Copper form of third metal-binding domain of ATP7A, the menkes disease protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-04-10 _Entry.Accession_date 2006-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _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 . . . 7068 2 I. Bertini . . . 7068 3 F. Cantini . . . 7068 4 N. DellaMalva . . . 7068 5 A. Rosato . . . 7068 6 T. Herrmann . . . 7068 7 K. Wuthrich . . . 7068 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7068 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 243 7068 '15N chemical shifts' 78 7068 '1H chemical shifts' 536 7068 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 . . 2006-09-07 . original author 'original release' 7068 1 . . 2008-07-07 . update BMRB 'update entry citation' 7068 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 7069 'Copper-transporting ATPase 1 (E.C.3.6.3.4)' 7068 PDB 2GA7 'BMRB Entry Tracking System' 7068 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7068 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16873374 _Citation.Full_citation . _Citation.Title ; Solution structure and intermolecular interactions of the third metal-binding domain of ATP7A, the Menkes disease protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 281 _Citation.Journal_issue 39 _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 29141 _Citation.Page_last 29147 _Citation.Year 2006 _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 . . . 7068 1 2 I. Bertini . . . 7068 1 3 F. Cantini . . . 7068 1 4 N. DellaMalva . . . 7068 1 5 T. Herrmann . . . 7068 1 6 A. Rosato . . . 7068 1 7 K. Wuthrich . . . 7068 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID copper(I) 7068 1 'Menkes disease-associated protein' 7068 1 NMR 7068 1 'solution structure' 7068 1 SPINE 7068 1 'Structural Genomics' 7068 1 'Structural Proteomics in Europe' 7068 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system _Assembly.Sf_category assembly _Assembly.Sf_framecode system _Assembly.Entry_ID 7068 _Assembly.ID 1 _Assembly.Name 'Copper-transporting ATPase 1 (E.C.3.6.3.4)' _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 7068 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 'Copper-transporting ATPase 1' 1 $ATPase_1 . . . native . . . . . 7068 1 2 'COPPER (I) ION' 2 $CU1 . . . native . . . . . 7068 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 SING . 1 . 1 CYS 14 14 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . 7068 1 2 coordination SING . 1 . 1 CYS 17 17 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . 7068 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 2GA7 . . . . . . 7068 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Copper-transporting ATPase 1 (E.C.3.6.3.4)' abbreviation 7068 1 'Copper-transporting ATPase 1 (E.C.3.6.3.4)' system 7068 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ATPase_1 _Entity.Sf_category entity _Entity.Sf_framecode ATPase_1 _Entity.Entry_ID 7068 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Copper-transporting ATPase 1' _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 ; NDSTATFIIDGMHCKSCVSN IESTLSALQYVSSIVVSLEN RSAIVVYNASSVTPESLRKA IEAVSPGLYRVSITSEVEIE GRLEHHHHHH ; _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 90 _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 2GA7 . 'Solution Structure Of The Copper(I) Form Of The Third Metal- Binding Domain Of Atp7a Protein (Menkes Disease Protein)' . . . . . 98.89 90 100.00 100.00 4.08e-43 . . . . 7068 1 . . PDB 2G9O . 'Solution Structure Of The Apo Form Of The Third Metal- Binding Domain Of Atp7a Protein (Menkes Disease Protein)' . . . . . 98.89 90 100.00 100.00 4.08e-43 . . . . 7068 1 . . BMRB 7069 . 'Copper-transporting ATPase 1 (E.C.3.6.3.4)' . . . . . 100.00 90 100.00 100.00 7.82e-44 . . . . 7068 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Copper-transporting ATPase 1' abbreviation 7068 1 'Copper-transporting ATPase 1' common 7068 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 . ASN . 7068 1 2 . ASP . 7068 1 3 . SER . 7068 1 4 . THR . 7068 1 5 . ALA . 7068 1 6 . THR . 7068 1 7 . PHE . 7068 1 8 . ILE . 7068 1 9 . ILE . 7068 1 10 . ASP . 7068 1 11 . GLY . 7068 1 12 . MET . 7068 1 13 . HIS . 7068 1 14 . CYS . 7068 1 15 . LYS . 7068 1 16 . SER . 7068 1 17 . CYS . 7068 1 18 . VAL . 7068 1 19 . SER . 7068 1 20 . ASN . 7068 1 21 . ILE . 7068 1 22 . GLU . 7068 1 23 . SER . 7068 1 24 . THR . 7068 1 25 . LEU . 7068 1 26 . SER . 7068 1 27 . ALA . 7068 1 28 . LEU . 7068 1 29 . GLN . 7068 1 30 . TYR . 7068 1 31 . VAL . 7068 1 32 . SER . 7068 1 33 . SER . 7068 1 34 . ILE . 7068 1 35 . VAL . 7068 1 36 . VAL . 7068 1 37 . SER . 7068 1 38 . LEU . 7068 1 39 . GLU . 7068 1 40 . ASN . 7068 1 41 . ARG . 7068 1 42 . SER . 7068 1 43 . ALA . 7068 1 44 . ILE . 7068 1 45 . VAL . 7068 1 46 . VAL . 7068 1 47 . TYR . 7068 1 48 . ASN . 7068 1 49 . ALA . 7068 1 50 . SER . 7068 1 51 . SER . 7068 1 52 . VAL . 7068 1 53 . THR . 7068 1 54 . PRO . 7068 1 55 . GLU . 7068 1 56 . SER . 7068 1 57 . LEU . 7068 1 58 . ARG . 7068 1 59 . LYS . 7068 1 60 . ALA . 7068 1 61 . ILE . 7068 1 62 . GLU . 7068 1 63 . ALA . 7068 1 64 . VAL . 7068 1 65 . SER . 7068 1 66 . PRO . 7068 1 67 . GLY . 7068 1 68 . LEU . 7068 1 69 . TYR . 7068 1 70 . ARG . 7068 1 71 . VAL . 7068 1 72 . SER . 7068 1 73 . ILE . 7068 1 74 . THR . 7068 1 75 . SER . 7068 1 76 . GLU . 7068 1 77 . VAL . 7068 1 78 . GLU . 7068 1 79 . ILE . 7068 1 80 . GLU . 7068 1 81 . GLY . 7068 1 82 . ARG . 7068 1 83 . LEU . 7068 1 84 . GLU . 7068 1 85 . HIS . 7068 1 86 . HIS . 7068 1 87 . HIS . 7068 1 88 . HIS . 7068 1 89 . HIS . 7068 1 90 . HIS . 7068 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 . ASN 1 1 7068 1 . ASP 2 2 7068 1 . SER 3 3 7068 1 . THR 4 4 7068 1 . ALA 5 5 7068 1 . THR 6 6 7068 1 . PHE 7 7 7068 1 . ILE 8 8 7068 1 . ILE 9 9 7068 1 . ASP 10 10 7068 1 . GLY 11 11 7068 1 . MET 12 12 7068 1 . HIS 13 13 7068 1 . CYS 14 14 7068 1 . LYS 15 15 7068 1 . SER 16 16 7068 1 . CYS 17 17 7068 1 . VAL 18 18 7068 1 . SER 19 19 7068 1 . ASN 20 20 7068 1 . ILE 21 21 7068 1 . GLU 22 22 7068 1 . SER 23 23 7068 1 . THR 24 24 7068 1 . LEU 25 25 7068 1 . SER 26 26 7068 1 . ALA 27 27 7068 1 . LEU 28 28 7068 1 . GLN 29 29 7068 1 . TYR 30 30 7068 1 . VAL 31 31 7068 1 . SER 32 32 7068 1 . SER 33 33 7068 1 . ILE 34 34 7068 1 . VAL 35 35 7068 1 . VAL 36 36 7068 1 . SER 37 37 7068 1 . LEU 38 38 7068 1 . GLU 39 39 7068 1 . ASN 40 40 7068 1 . ARG 41 41 7068 1 . SER 42 42 7068 1 . ALA 43 43 7068 1 . ILE 44 44 7068 1 . VAL 45 45 7068 1 . VAL 46 46 7068 1 . TYR 47 47 7068 1 . ASN 48 48 7068 1 . ALA 49 49 7068 1 . SER 50 50 7068 1 . SER 51 51 7068 1 . VAL 52 52 7068 1 . THR 53 53 7068 1 . PRO 54 54 7068 1 . GLU 55 55 7068 1 . SER 56 56 7068 1 . LEU 57 57 7068 1 . ARG 58 58 7068 1 . LYS 59 59 7068 1 . ALA 60 60 7068 1 . ILE 61 61 7068 1 . GLU 62 62 7068 1 . ALA 63 63 7068 1 . VAL 64 64 7068 1 . SER 65 65 7068 1 . PRO 66 66 7068 1 . GLY 67 67 7068 1 . LEU 68 68 7068 1 . TYR 69 69 7068 1 . ARG 70 70 7068 1 . VAL 71 71 7068 1 . SER 72 72 7068 1 . ILE 73 73 7068 1 . THR 74 74 7068 1 . SER 75 75 7068 1 . GLU 76 76 7068 1 . VAL 77 77 7068 1 . GLU 78 78 7068 1 . ILE 79 79 7068 1 . GLU 80 80 7068 1 . GLY 81 81 7068 1 . ARG 82 82 7068 1 . LEU 83 83 7068 1 . GLU 84 84 7068 1 . HIS 85 85 7068 1 . HIS 86 86 7068 1 . HIS 87 87 7068 1 . HIS 88 88 7068 1 . HIS 89 89 7068 1 . HIS 90 90 7068 1 stop_ save_ save_CU1 _Entity.Sf_category entity _Entity.Sf_framecode CU1 _Entity.Entry_ID 7068 _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 . 7068 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 7068 _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 $ATPase_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7068 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 7068 _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 $ATPase_1 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7068 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 7068 _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 7068 CU1 [Cu+] SMILES CACTVS 3.341 7068 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 7068 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 7068 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7068 CU1 InChI=1S/Cu/q+1 InChI InChI 1.03 7068 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 7068 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 7068 CU1 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7068 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 . 7068 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7068 _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 'Copper-transporting ATPase 1' . . . 1 $ATPase_1 . . 1 . . mM . . . . 7068 1 2 phosphate_buffer . . . . . . . 100 . . mM . . . . 7068 1 3 H2O . . . . . . . 90 . . % . . . . 7068 1 4 D2O . . . . . . . 10 . . % . . . . 7068 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7068 _Sample.ID 2 _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 'Copper-transporting ATPase 1' [U-15N] . . 1 $ATPase_1 . . 0.5 . . mM . . . . 7068 2 2 phosphate_buffer . . . . . . . 100 . . mM . . . . 7068 2 3 H2O . . . . . . . 90 . . % . . . . 7068 2 4 D2O . . . . . . . 10 . . % . . . . 7068 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 7068 _Sample.ID 3 _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 'Copper-transporting ATPase 1' '[U-15N; U-13C]' . . 1 $ATPase_1 . . 0.5 . . mM . . . . 7068 3 2 phosphate_buffer . . . . . . . 100 . . mM . . . . 7068 3 3 H2O . . . . . . . 90 . . % . . . . 7068 3 4 D2O . . . . . . . 10 . . % . . . . 7068 3 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 7068 _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' 100 . mM 7068 1 pH 7 . pH 7068 1 pressure 1 . atm 7068 1 temperature 298 . K 7068 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 7068 _Software.ID 1 _Software.Name xwinnmr _Software.Version 1.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 7068 1 stop_ save_ save_Xeasy _Software.Sf_category software _Software.Sf_framecode Xeasy _Software.Entry_ID 7068 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7068 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 7068 _Software.ID 3 _Software.Name CARA _Software.Version 1.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7068 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 7068 _Software.ID 4 _Software.Name CYANA _Software.Version 2.1 _Software.Details 'Guntert, P. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 7068 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 7068 _Software.ID 5 _Software.Name AMBER _Software.Version 8.0 _Software.Details 'Case, D.A. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7068 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 7068 _NMR_spectrometer.ID 1 _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 7068 _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 Bruker AVANCE . 800 . . . 7068 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 7068 _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_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7068 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7068 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7068 1 4 CBCACONH . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7068 1 5 CBCANH . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7068 1 6 h(CCH)-TOCSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7068 1 7 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7068 1 8 15N-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7068 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 7068 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_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 7068 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_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 7068 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_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 7068 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CBCACONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_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 7068 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CBCANH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 7068 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name h(CCH)-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 7068 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 13C-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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 7068 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 15N-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 7068 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 dioxane 'methyl carbons' . . . . ppm 69.4 . direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7068 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7068 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect . . . . 1 $entry_citation . . 1 $entry_citation 7068 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 7068 _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 . 7068 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP H H 1 8.082 0.02 . . . . . . . . . . 7068 1 2 . 1 1 2 2 ASP HA H 1 4.716 0.02 . . . . . . . . . . 7068 1 3 . 1 1 2 2 ASP HB2 H 1 2.399 0.02 . . . . . . . . . . 7068 1 4 . 1 1 2 2 ASP HB3 H 1 2.262 0.02 . . . . . . . . . . 7068 1 5 . 1 1 2 2 ASP CA C 13 54.795 0.3 . . . . . . . . . . 7068 1 6 . 1 1 2 2 ASP CB C 13 41.960 0.3 . . . . . . . . . . 7068 1 7 . 1 1 2 2 ASP N N 15 120.474 0.2 . . . . . . . . . . 7068 1 8 . 1 1 3 3 SER H H 1 8.539 0.02 . . . . . . . . . . 7068 1 9 . 1 1 3 3 SER HA H 1 4.527 0.02 . . . . . . . . . . 7068 1 10 . 1 1 3 3 SER HB2 H 1 2.668 0.02 . . . . . . . . . . 7068 1 11 . 1 1 3 3 SER HB3 H 1 3.406 0.02 . . . . . . . . . . 7068 1 12 . 1 1 3 3 SER CA C 13 57.934 0.3 . . . . . . . . . . 7068 1 13 . 1 1 3 3 SER CB C 13 65.436 0.3 . . . . . . . . . . 7068 1 14 . 1 1 3 3 SER N N 15 118.290 0.2 . . . . . . . . . . 7068 1 15 . 1 1 4 4 THR H H 1 8.302 0.02 . . . . . . . . . . 7068 1 16 . 1 1 4 4 THR HA H 1 5.507 0.02 . . . . . . . . . . 7068 1 17 . 1 1 4 4 THR HB H 1 3.772 0.02 . . . . . . . . . . 7068 1 18 . 1 1 4 4 THR HG21 H 1 0.983 0.02 . . . . . . . . . . 7068 1 19 . 1 1 4 4 THR HG22 H 1 0.983 0.02 . . . . . . . . . . 7068 1 20 . 1 1 4 4 THR HG23 H 1 0.983 0.02 . . . . . . . . . . 7068 1 21 . 1 1 4 4 THR CA C 13 61.624 0.3 . . . . . . . . . . 7068 1 22 . 1 1 4 4 THR CB C 13 71.007 0.3 . . . . . . . . . . 7068 1 23 . 1 1 4 4 THR CG2 C 13 21.494 0.3 . . . . . . . . . . 7068 1 24 . 1 1 4 4 THR N N 15 115.753 0.2 . . . . . . . . . . 7068 1 25 . 1 1 5 5 ALA H H 1 9.605 0.02 . . . . . . . . . . 7068 1 26 . 1 1 5 5 ALA HA H 1 4.748 0.02 . . . . . . . . . . 7068 1 27 . 1 1 5 5 ALA HB1 H 1 1.103 0.02 . . . . . . . . . . 7068 1 28 . 1 1 5 5 ALA HB2 H 1 1.103 0.02 . . . . . . . . . . 7068 1 29 . 1 1 5 5 ALA HB3 H 1 1.103 0.02 . . . . . . . . . . 7068 1 30 . 1 1 5 5 ALA CA C 13 50.865 0.3 . . . . . . . . . . 7068 1 31 . 1 1 5 5 ALA CB C 13 22.841 0.3 . . . . . . . . . . 7068 1 32 . 1 1 5 5 ALA N N 15 130.325 0.2 . . . . . . . . . . 7068 1 33 . 1 1 6 6 THR H H 1 8.202 0.02 . . . . . . . . . . 7068 1 34 . 1 1 6 6 THR HA H 1 5.125 0.02 . . . . . . . . . . 7068 1 35 . 1 1 6 6 THR HB H 1 3.868 0.02 . . . . . . . . . . 7068 1 36 . 1 1 6 6 THR HG21 H 1 0.990 0.02 . . . . . . . . . . 7068 1 37 . 1 1 6 6 THR HG22 H 1 0.990 0.02 . . . . . . . . . . 7068 1 38 . 1 1 6 6 THR HG23 H 1 0.990 0.02 . . . . . . . . . . 7068 1 39 . 1 1 6 6 THR CA C 13 60.854 0.3 . . . . . . . . . . 7068 1 40 . 1 1 6 6 THR CB C 13 70.461 0.3 . . . . . . . . . . 7068 1 41 . 1 1 6 6 THR CG2 C 13 21.411 0.3 . . . . . . . . . . 7068 1 42 . 1 1 6 6 THR N N 15 113.684 0.2 . . . . . . . . . . 7068 1 43 . 1 1 7 7 PHE H H 1 8.930 0.02 . . . . . . . . . . 7068 1 44 . 1 1 7 7 PHE HA H 1 5.365 0.02 . . . . . . . . . . 7068 1 45 . 1 1 7 7 PHE HB2 H 1 2.907 0.02 . . . . . . . . . . 7068 1 46 . 1 1 7 7 PHE HB3 H 1 2.391 0.02 . . . . . . . . . . 7068 1 47 . 1 1 7 7 PHE HD1 H 1 6.809 0.02 . . . . . . . . . . 7068 1 48 . 1 1 7 7 PHE HD2 H 1 6.809 0.02 . . . . . . . . . . 7068 1 49 . 1 1 7 7 PHE HE1 H 1 6.862 0.02 . . . . . . . . . . 7068 1 50 . 1 1 7 7 PHE HE2 H 1 6.862 0.02 . . . . . . . . . . 7068 1 51 . 1 1 7 7 PHE CA C 13 55.915 0.3 . . . . . . . . . . 7068 1 52 . 1 1 7 7 PHE CB C 13 42.822 0.3 . . . . . . . . . . 7068 1 53 . 1 1 7 7 PHE N N 15 120.940 0.2 . . . . . . . . . . 7068 1 54 . 1 1 8 8 ILE H H 1 8.943 0.02 . . . . . . . . . . 7068 1 55 . 1 1 8 8 ILE HA H 1 4.911 0.02 . . . . . . . . . . 7068 1 56 . 1 1 8 8 ILE HB H 1 1.754 0.02 . . . . . . . . . . 7068 1 57 . 1 1 8 8 ILE HG12 H 1 1.407 0.02 . . . . . . . . . . 7068 1 58 . 1 1 8 8 ILE HG13 H 1 1.180 0.02 . . . . . . . . . . 7068 1 59 . 1 1 8 8 ILE HG21 H 1 0.872 0.02 . . . . . . . . . . 7068 1 60 . 1 1 8 8 ILE HG22 H 1 0.872 0.02 . . . . . . . . . . 7068 1 61 . 1 1 8 8 ILE HG23 H 1 0.872 0.02 . . . . . . . . . . 7068 1 62 . 1 1 8 8 ILE HD11 H 1 0.721 0.02 . . . . . . . . . . 7068 1 63 . 1 1 8 8 ILE HD12 H 1 0.721 0.02 . . . . . . . . . . 7068 1 64 . 1 1 8 8 ILE HD13 H 1 0.721 0.02 . . . . . . . . . . 7068 1 65 . 1 1 8 8 ILE CA C 13 59.215 0.3 . . . . . . . . . . 7068 1 66 . 1 1 8 8 ILE CB C 13 38.882 0.3 . . . . . . . . . . 7068 1 67 . 1 1 8 8 ILE CG1 C 13 27.425 0.3 . . . . . . . . . . 7068 1 68 . 1 1 8 8 ILE CG2 C 13 17.184 0.3 . . . . . . . . . . 7068 1 69 . 1 1 8 8 ILE CD1 C 13 11.589 0.3 . . . . . . . . . . 7068 1 70 . 1 1 8 8 ILE N N 15 122.788 0.2 . . . . . . . . . . 7068 1 71 . 1 1 9 9 ILE H H 1 8.645 0.02 . . . . . . . . . . 7068 1 72 . 1 1 9 9 ILE HA H 1 4.369 0.02 . . . . . . . . . . 7068 1 73 . 1 1 9 9 ILE HB H 1 1.395 0.02 . . . . . . . . . . 7068 1 74 . 1 1 9 9 ILE HG12 H 1 1.350 0.02 . . . . . . . . . . 7068 1 75 . 1 1 9 9 ILE HG13 H 1 0.690 0.02 . . . . . . . . . . 7068 1 76 . 1 1 9 9 ILE HG21 H 1 0.268 0.02 . . . . . . . . . . 7068 1 77 . 1 1 9 9 ILE HG22 H 1 0.268 0.02 . . . . . . . . . . 7068 1 78 . 1 1 9 9 ILE HG23 H 1 0.268 0.02 . . . . . . . . . . 7068 1 79 . 1 1 9 9 ILE HD11 H 1 0.598 0.02 . . . . . . . . . . 7068 1 80 . 1 1 9 9 ILE HD12 H 1 0.598 0.02 . . . . . . . . . . 7068 1 81 . 1 1 9 9 ILE HD13 H 1 0.598 0.02 . . . . . . . . . . 7068 1 82 . 1 1 9 9 ILE CA C 13 60.475 0.3 . . . . . . . . . . 7068 1 83 . 1 1 9 9 ILE CB C 13 39.973 0.3 . . . . . . . . . . 7068 1 84 . 1 1 9 9 ILE CG1 C 13 27.712 0.3 . . . . . . . . . . 7068 1 85 . 1 1 9 9 ILE CG2 C 13 18.014 0.3 . . . . . . . . . . 7068 1 86 . 1 1 9 9 ILE CD1 C 13 15.786 0.3 . . . . . . . . . . 7068 1 87 . 1 1 9 9 ILE N N 15 126.466 0.2 . . . . . . . . . . 7068 1 88 . 1 1 10 10 ASP H H 1 8.971 0.02 . . . . . . . . . . 7068 1 89 . 1 1 10 10 ASP HA H 1 4.950 0.02 . . . . . . . . . . 7068 1 90 . 1 1 10 10 ASP HB2 H 1 2.764 0.02 . . . . . . . . . . 7068 1 91 . 1 1 10 10 ASP HB3 H 1 2.610 0.02 . . . . . . . . . . 7068 1 92 . 1 1 10 10 ASP CA C 13 54.222 0.3 . . . . . . . . . . 7068 1 93 . 1 1 10 10 ASP CB C 13 43.211 0.3 . . . . . . . . . . 7068 1 94 . 1 1 10 10 ASP N N 15 127.394 0.2 . . . . . . . . . . 7068 1 95 . 1 1 11 11 GLY H H 1 8.322 0.02 . . . . . . . . . . 7068 1 96 . 1 1 11 11 GLY HA2 H 1 5.070 0.02 . . . . . . . . . . 7068 1 97 . 1 1 11 11 GLY HA3 H 1 3.606 0.02 . . . . . . . . . . 7068 1 98 . 1 1 11 11 GLY CA C 13 45.178 0.3 . . . . . . . . . . 7068 1 99 . 1 1 11 11 GLY N N 15 110.517 0.2 . . . . . . . . . . 7068 1 100 . 1 1 12 12 MET H H 1 8.401 0.02 . . . . . . . . . . 7068 1 101 . 1 1 12 12 MET HA H 1 5.364 0.02 . . . . . . . . . . 7068 1 102 . 1 1 12 12 MET HB2 H 1 1.621 0.02 . . . . . . . . . . 7068 1 103 . 1 1 12 12 MET CA C 13 57.456 0.3 . . . . . . . . . . 7068 1 104 . 1 1 12 12 MET CB C 13 34.379 0.3 . . . . . . . . . . 7068 1 105 . 1 1 12 12 MET N N 15 119.309 0.2 . . . . . . . . . . 7068 1 106 . 1 1 15 15 LYS HA H 1 3.939 0.02 . . . . . . . . . . 7068 1 107 . 1 1 15 15 LYS HB2 H 1 1.800 0.02 . . . . . . . . . . 7068 1 108 . 1 1 15 15 LYS HB3 H 1 1.800 0.02 . . . . . . . . . . 7068 1 109 . 1 1 15 15 LYS HG2 H 1 1.612 0.02 . . . . . . . . . . 7068 1 110 . 1 1 15 15 LYS HG3 H 1 1.612 0.02 . . . . . . . . . . 7068 1 111 . 1 1 15 15 LYS HD2 H 1 1.517 0.02 . . . . . . . . . . 7068 1 112 . 1 1 15 15 LYS HD3 H 1 1.360 0.02 . . . . . . . . . . 7068 1 113 . 1 1 15 15 LYS HE2 H 1 2.926 0.02 . . . . . . . . . . 7068 1 114 . 1 1 15 15 LYS HE3 H 1 2.926 0.02 . . . . . . . . . . 7068 1 115 . 1 1 15 15 LYS CA C 13 59.975 0.3 . . . . . . . . . . 7068 1 116 . 1 1 15 15 LYS CB C 13 32.056 0.3 . . . . . . . . . . 7068 1 117 . 1 1 15 15 LYS CG C 13 29.320 0.3 . . . . . . . . . . 7068 1 118 . 1 1 15 15 LYS CD C 13 25.359 0.3 . . . . . . . . . . 7068 1 119 . 1 1 15 15 LYS CE C 13 38.980 0.3 . . . . . . . . . . 7068 1 120 . 1 1 16 16 SER H H 1 9.297 0.02 . . . . . . . . . . 7068 1 121 . 1 1 16 16 SER HA H 1 4.365 0.02 . . . . . . . . . . 7068 1 122 . 1 1 16 16 SER HB2 H 1 3.795 0.02 . . . . . . . . . . 7068 1 123 . 1 1 16 16 SER HB3 H 1 3.924 0.02 . . . . . . . . . . 7068 1 124 . 1 1 16 16 SER CA C 13 62.175 0.3 . . . . . . . . . . 7068 1 125 . 1 1 16 16 SER CB C 13 62.500 0.3 . . . . . . . . . . 7068 1 126 . 1 1 16 16 SER N N 15 120.017 0.2 . . . . . . . . . . 7068 1 127 . 1 1 17 17 CYS H H 1 7.962 0.02 . . . . . . . . . . 7068 1 128 . 1 1 17 17 CYS HA H 1 3.810 0.02 . . . . . . . . . . 7068 1 129 . 1 1 17 17 CYS HB2 H 1 3.198 0.02 . . . . . . . . . . 7068 1 130 . 1 1 17 17 CYS HB3 H 1 2.611 0.02 . . . . . . . . . . 7068 1 131 . 1 1 17 17 CYS CA C 13 64.689 0.3 . . . . . . . . . . 7068 1 132 . 1 1 17 17 CYS CB C 13 29.867 0.3 . . . . . . . . . . 7068 1 133 . 1 1 17 17 CYS N N 15 124.512 0.2 . . . . . . . . . . 7068 1 134 . 1 1 18 18 VAL H H 1 6.421 0.02 . . . . . . . . . . 7068 1 135 . 1 1 18 18 VAL HA H 1 3.152 0.02 . . . . . . . . . . 7068 1 136 . 1 1 18 18 VAL HB H 1 2.210 0.02 . . . . . . . . . . 7068 1 137 . 1 1 18 18 VAL HG11 H 1 0.934 0.02 . . . . . . . . . . 7068 1 138 . 1 1 18 18 VAL HG12 H 1 0.934 0.02 . . . . . . . . . . 7068 1 139 . 1 1 18 18 VAL HG13 H 1 0.934 0.02 . . . . . . . . . . 7068 1 140 . 1 1 18 18 VAL HG21 H 1 0.822 0.02 . . . . . . . . . . 7068 1 141 . 1 1 18 18 VAL HG22 H 1 0.822 0.02 . . . . . . . . . . 7068 1 142 . 1 1 18 18 VAL HG23 H 1 0.822 0.02 . . . . . . . . . . 7068 1 143 . 1 1 18 18 VAL CA C 13 66.557 0.3 . . . . . . . . . . 7068 1 144 . 1 1 18 18 VAL CB C 13 31.702 0.3 . . . . . . . . . . 7068 1 145 . 1 1 18 18 VAL CG1 C 13 22.991 0.3 . . . . . . . . . . 7068 1 146 . 1 1 18 18 VAL CG2 C 13 20.780 0.3 . . . . . . . . . . 7068 1 147 . 1 1 18 18 VAL N N 15 116.246 0.2 . . . . . . . . . . 7068 1 148 . 1 1 19 19 SER H H 1 7.571 0.02 . . . . . . . . . . 7068 1 149 . 1 1 19 19 SER HA H 1 4.222 0.02 . . . . . . . . . . 7068 1 150 . 1 1 19 19 SER HB2 H 1 3.869 0.02 . . . . . . . . . . 7068 1 151 . 1 1 19 19 SER HB3 H 1 3.869 0.02 . . . . . . . . . . 7068 1 152 . 1 1 19 19 SER CA C 13 61.278 0.3 . . . . . . . . . . 7068 1 153 . 1 1 19 19 SER CB C 13 62.729 0.3 . . . . . . . . . . 7068 1 154 . 1 1 19 19 SER N N 15 111.562 0.2 . . . . . . . . . . 7068 1 155 . 1 1 20 20 ASN H H 1 8.541 0.02 . . . . . . . . . . 7068 1 156 . 1 1 20 20 ASN HA H 1 4.482 0.02 . . . . . . . . . . 7068 1 157 . 1 1 20 20 ASN HB2 H 1 2.900 0.02 . . . . . . . . . . 7068 1 158 . 1 1 20 20 ASN HB3 H 1 2.661 0.02 . . . . . . . . . . 7068 1 159 . 1 1 20 20 ASN HD21 H 1 7.469 0.02 . . . . . . . . . . 7068 1 160 . 1 1 20 20 ASN HD22 H 1 6.875 0.02 . . . . . . . . . . 7068 1 161 . 1 1 20 20 ASN CA C 13 55.982 0.3 . . . . . . . . . . 7068 1 162 . 1 1 20 20 ASN CB C 13 37.647 0.3 . . . . . . . . . . 7068 1 163 . 1 1 20 20 ASN N N 15 121.196 0.2 . . . . . . . . . . 7068 1 164 . 1 1 20 20 ASN ND2 N 15 111.250 0.2 . . . . . . . . . . 7068 1 165 . 1 1 21 21 ILE H H 1 8.180 0.02 . . . . . . . . . . 7068 1 166 . 1 1 21 21 ILE HA H 1 3.617 0.02 . . . . . . . . . . 7068 1 167 . 1 1 21 21 ILE HB H 1 1.671 0.02 . . . . . . . . . . 7068 1 168 . 1 1 21 21 ILE HG12 H 1 0.559 0.02 . . . . . . . . . . 7068 1 169 . 1 1 21 21 ILE HG13 H 1 0.559 0.02 . . . . . . . . . . 7068 1 170 . 1 1 21 21 ILE HG21 H 1 0.585 0.02 . . . . . . . . . . 7068 1 171 . 1 1 21 21 ILE HG22 H 1 0.585 0.02 . . . . . . . . . . 7068 1 172 . 1 1 21 21 ILE HG23 H 1 0.585 0.02 . . . . . . . . . . 7068 1 173 . 1 1 21 21 ILE HD11 H 1 0.211 0.02 . . . . . . . . . . 7068 1 174 . 1 1 21 21 ILE HD12 H 1 0.211 0.02 . . . . . . . . . . 7068 1 175 . 1 1 21 21 ILE HD13 H 1 0.211 0.02 . . . . . . . . . . 7068 1 176 . 1 1 21 21 ILE CA C 13 66.863 0.3 . . . . . . . . . . 7068 1 177 . 1 1 21 21 ILE CB C 13 38.677 0.3 . . . . . . . . . . 7068 1 178 . 1 1 21 21 ILE CG1 C 13 30.196 0.3 . . . . . . . . . . 7068 1 179 . 1 1 21 21 ILE CG2 C 13 18.668 0.3 . . . . . . . . . . 7068 1 180 . 1 1 21 21 ILE CD1 C 13 14.098 0.3 . . . . . . . . . . 7068 1 181 . 1 1 21 21 ILE N N 15 121.925 0.2 . . . . . . . . . . 7068 1 182 . 1 1 22 22 GLU H H 1 8.538 0.02 . . . . . . . . . . 7068 1 183 . 1 1 22 22 GLU HA H 1 3.736 0.02 . . . . . . . . . . 7068 1 184 . 1 1 22 22 GLU HB2 H 1 1.938 0.02 . . . . . . . . . . 7068 1 185 . 1 1 22 22 GLU HB3 H 1 1.909 0.02 . . . . . . . . . . 7068 1 186 . 1 1 22 22 GLU HG2 H 1 2.513 0.02 . . . . . . . . . . 7068 1 187 . 1 1 22 22 GLU HG3 H 1 2.058 0.02 . . . . . . . . . . 7068 1 188 . 1 1 22 22 GLU CA C 13 60.708 0.3 . . . . . . . . . . 7068 1 189 . 1 1 22 22 GLU CB C 13 29.666 0.3 . . . . . . . . . . 7068 1 190 . 1 1 22 22 GLU CG C 13 38.382 0.3 . . . . . . . . . . 7068 1 191 . 1 1 22 22 GLU N N 15 117.263 0.2 . . . . . . . . . . 7068 1 192 . 1 1 23 23 SER H H 1 8.746 0.02 . . . . . . . . . . 7068 1 193 . 1 1 23 23 SER HA H 1 3.934 0.02 . . . . . . . . . . 7068 1 194 . 1 1 23 23 SER HB2 H 1 4.025 0.02 . . . . . . . . . . 7068 1 195 . 1 1 23 23 SER HB3 H 1 4.025 0.02 . . . . . . . . . . 7068 1 196 . 1 1 23 23 SER CA C 13 61.999 0.3 . . . . . . . . . . 7068 1 197 . 1 1 23 23 SER CB C 13 62.707 0.3 . . . . . . . . . . 7068 1 198 . 1 1 23 23 SER N N 15 114.885 0.2 . . . . . . . . . . 7068 1 199 . 1 1 24 24 THR H H 1 7.600 0.02 . . . . . . . . . . 7068 1 200 . 1 1 24 24 THR HA H 1 3.847 0.02 . . . . . . . . . . 7068 1 201 . 1 1 24 24 THR HB H 1 4.001 0.02 . . . . . . . . . . 7068 1 202 . 1 1 24 24 THR HG21 H 1 1.076 0.02 . . . . . . . . . . 7068 1 203 . 1 1 24 24 THR HG22 H 1 1.076 0.02 . . . . . . . . . . 7068 1 204 . 1 1 24 24 THR HG23 H 1 1.076 0.02 . . . . . . . . . . 7068 1 205 . 1 1 24 24 THR CA C 13 66.842 0.3 . . . . . . . . . . 7068 1 206 . 1 1 24 24 THR CB C 13 68.602 0.3 . . . . . . . . . . 7068 1 207 . 1 1 24 24 THR CG2 C 13 21.096 0.3 . . . . . . . . . . 7068 1 208 . 1 1 24 24 THR N N 15 117.924 0.2 . . . . . . . . . . 7068 1 209 . 1 1 25 25 LEU H H 1 7.894 0.02 . . . . . . . . . . 7068 1 210 . 1 1 25 25 LEU HA H 1 3.946 0.02 . . . . . . . . . . 7068 1 211 . 1 1 25 25 LEU HB2 H 1 1.828 0.02 . . . . . . . . . . 7068 1 212 . 1 1 25 25 LEU HB3 H 1 1.318 0.02 . . . . . . . . . . 7068 1 213 . 1 1 25 25 LEU HG H 1 1.514 0.02 . . . . . . . . . . 7068 1 214 . 1 1 25 25 LEU HD11 H 1 0.557 0.02 . . . . . . . . . . 7068 1 215 . 1 1 25 25 LEU HD12 H 1 0.557 0.02 . . . . . . . . . . 7068 1 216 . 1 1 25 25 LEU HD13 H 1 0.557 0.02 . . . . . . . . . . 7068 1 217 . 1 1 25 25 LEU HD21 H 1 0.628 0.02 . . . . . . . . . . 7068 1 218 . 1 1 25 25 LEU HD22 H 1 0.628 0.02 . . . . . . . . . . 7068 1 219 . 1 1 25 25 LEU HD23 H 1 0.628 0.02 . . . . . . . . . . 7068 1 220 . 1 1 25 25 LEU CA C 13 57.339 0.3 . . . . . . . . . . 7068 1 221 . 1 1 25 25 LEU CB C 13 41.185 0.3 . . . . . . . . . . 7068 1 222 . 1 1 25 25 LEU CG C 13 30.268 0.3 . . . . . . . . . . 7068 1 223 . 1 1 25 25 LEU CD1 C 13 23.827 0.3 . . . . . . . . . . 7068 1 224 . 1 1 25 25 LEU CD2 C 13 24.153 0.3 . . . . . . . . . . 7068 1 225 . 1 1 25 25 LEU N N 15 121.900 0.2 . . . . . . . . . . 7068 1 226 . 1 1 26 26 SER H H 1 8.030 0.02 . . . . . . . . . . 7068 1 227 . 1 1 26 26 SER HA H 1 4.027 0.02 . . . . . . . . . . 7068 1 228 . 1 1 26 26 SER HB2 H 1 3.893 0.02 . . . . . . . . . . 7068 1 229 . 1 1 26 26 SER HB3 H 1 3.811 0.02 . . . . . . . . . . 7068 1 230 . 1 1 26 26 SER CA C 13 61.473 0.3 . . . . . . . . . . 7068 1 231 . 1 1 26 26 SER CB C 13 62.880 0.3 . . . . . . . . . . 7068 1 232 . 1 1 26 26 SER N N 15 111.223 0.2 . . . . . . . . . . 7068 1 233 . 1 1 27 27 ALA H H 1 6.708 0.02 . . . . . . . . . . 7068 1 234 . 1 1 27 27 ALA HA H 1 4.118 0.02 . . . . . . . . . . 7068 1 235 . 1 1 27 27 ALA HB1 H 1 1.366 0.02 . . . . . . . . . . 7068 1 236 . 1 1 27 27 ALA HB2 H 1 1.366 0.02 . . . . . . . . . . 7068 1 237 . 1 1 27 27 ALA HB3 H 1 1.366 0.02 . . . . . . . . . . 7068 1 238 . 1 1 27 27 ALA CA C 13 52.626 0.3 . . . . . . . . . . 7068 1 239 . 1 1 27 27 ALA CB C 13 18.995 0.3 . . . . . . . . . . 7068 1 240 . 1 1 27 27 ALA N N 15 119.932 0.2 . . . . . . . . . . 7068 1 241 . 1 1 28 28 LEU H H 1 7.211 0.02 . . . . . . . . . . 7068 1 242 . 1 1 28 28 LEU HA H 1 4.032 0.02 . . . . . . . . . . 7068 1 243 . 1 1 28 28 LEU HB2 H 1 1.669 0.02 . . . . . . . . . . 7068 1 244 . 1 1 28 28 LEU HB3 H 1 1.669 0.02 . . . . . . . . . . 7068 1 245 . 1 1 28 28 LEU HG H 1 0.838 0.02 . . . . . . . . . . 7068 1 246 . 1 1 28 28 LEU HD11 H 1 0.702 0.02 . . . . . . . . . . 7068 1 247 . 1 1 28 28 LEU HD12 H 1 0.702 0.02 . . . . . . . . . . 7068 1 248 . 1 1 28 28 LEU HD13 H 1 0.702 0.02 . . . . . . . . . . 7068 1 249 . 1 1 28 28 LEU CA C 13 54.501 0.3 . . . . . . . . . . 7068 1 250 . 1 1 28 28 LEU CB C 13 41.326 0.3 . . . . . . . . . . 7068 1 251 . 1 1 28 28 LEU CG C 13 25.192 0.3 . . . . . . . . . . 7068 1 252 . 1 1 28 28 LEU CD1 C 13 22.059 0.3 . . . . . . . . . . 7068 1 253 . 1 1 28 28 LEU N N 15 119.559 0.2 . . . . . . . . . . 7068 1 254 . 1 1 30 30 TYR HB2 H 1 3.492 0.02 . . . . . . . . . . 7068 1 255 . 1 1 30 30 TYR HB3 H 1 3.070 0.02 . . . . . . . . . . 7068 1 256 . 1 1 30 30 TYR HD1 H 1 6.972 0.02 . . . . . . . . . . 7068 1 257 . 1 1 30 30 TYR HD2 H 1 6.972 0.02 . . . . . . . . . . 7068 1 258 . 1 1 30 30 TYR HE1 H 1 6.708 0.02 . . . . . . . . . . 7068 1 259 . 1 1 30 30 TYR HE2 H 1 6.708 0.02 . . . . . . . . . . 7068 1 260 . 1 1 31 31 VAL H H 1 7.139 0.02 . . . . . . . . . . 7068 1 261 . 1 1 31 31 VAL HA H 1 4.272 0.02 . . . . . . . . . . 7068 1 262 . 1 1 31 31 VAL HB H 1 2.187 0.02 . . . . . . . . . . 7068 1 263 . 1 1 31 31 VAL HG11 H 1 0.764 0.02 . . . . . . . . . . 7068 1 264 . 1 1 31 31 VAL HG12 H 1 0.764 0.02 . . . . . . . . . . 7068 1 265 . 1 1 31 31 VAL HG13 H 1 0.764 0.02 . . . . . . . . . . 7068 1 266 . 1 1 31 31 VAL HG21 H 1 0.634 0.02 . . . . . . . . . . 7068 1 267 . 1 1 31 31 VAL HG22 H 1 0.634 0.02 . . . . . . . . . . 7068 1 268 . 1 1 31 31 VAL HG23 H 1 0.634 0.02 . . . . . . . . . . 7068 1 269 . 1 1 31 31 VAL CA C 13 62.786 0.3 . . . . . . . . . . 7068 1 270 . 1 1 31 31 VAL CB C 13 32.985 0.3 . . . . . . . . . . 7068 1 271 . 1 1 31 31 VAL CG1 C 13 23.307 0.3 . . . . . . . . . . 7068 1 272 . 1 1 31 31 VAL CG2 C 13 21.471 0.3 . . . . . . . . . . 7068 1 273 . 1 1 31 31 VAL N N 15 122.338 0.2 . . . . . . . . . . 7068 1 274 . 1 1 32 32 SER H H 1 9.105 0.02 . . . . . . . . . . 7068 1 275 . 1 1 32 32 SER HA H 1 4.509 0.02 . . . . . . . . . . 7068 1 276 . 1 1 32 32 SER HB2 H 1 3.684 0.02 . . . . . . . . . . 7068 1 277 . 1 1 32 32 SER HB3 H 1 3.610 0.02 . . . . . . . . . . 7068 1 278 . 1 1 32 32 SER CA C 13 59.293 0.3 . . . . . . . . . . 7068 1 279 . 1 1 32 32 SER CB C 13 63.621 0.3 . . . . . . . . . . 7068 1 280 . 1 1 32 32 SER N N 15 123.017 0.2 . . . . . . . . . . 7068 1 281 . 1 1 33 33 SER H H 1 7.734 0.02 . . . . . . . . . . 7068 1 282 . 1 1 33 33 SER HA H 1 4.568 0.02 . . . . . . . . . . 7068 1 283 . 1 1 33 33 SER HB2 H 1 3.741 0.02 . . . . . . . . . . 7068 1 284 . 1 1 33 33 SER HB3 H 1 3.632 0.02 . . . . . . . . . . 7068 1 285 . 1 1 33 33 SER CA C 13 58.042 0.3 . . . . . . . . . . 7068 1 286 . 1 1 33 33 SER CB C 13 64.687 0.3 . . . . . . . . . . 7068 1 287 . 1 1 33 33 SER N N 15 113.808 0.2 . . . . . . . . . . 7068 1 288 . 1 1 34 34 ILE H H 1 8.313 0.02 . . . . . . . . . . 7068 1 289 . 1 1 34 34 ILE HA H 1 5.259 0.02 . . . . . . . . . . 7068 1 290 . 1 1 34 34 ILE HB H 1 1.707 0.02 . . . . . . . . . . 7068 1 291 . 1 1 34 34 ILE HG12 H 1 1.370 0.02 . . . . . . . . . . 7068 1 292 . 1 1 34 34 ILE HG13 H 1 0.901 0.02 . . . . . . . . . . 7068 1 293 . 1 1 34 34 ILE HG21 H 1 0.633 0.02 . . . . . . . . . . 7068 1 294 . 1 1 34 34 ILE HG22 H 1 0.633 0.02 . . . . . . . . . . 7068 1 295 . 1 1 34 34 ILE HG23 H 1 0.633 0.02 . . . . . . . . . . 7068 1 296 . 1 1 34 34 ILE HD11 H 1 0.215 0.02 . . . . . . . . . . 7068 1 297 . 1 1 34 34 ILE HD12 H 1 0.215 0.02 . . . . . . . . . . 7068 1 298 . 1 1 34 34 ILE HD13 H 1 0.215 0.02 . . . . . . . . . . 7068 1 299 . 1 1 34 34 ILE CA C 13 59.339 0.3 . . . . . . . . . . 7068 1 300 . 1 1 34 34 ILE CB C 13 40.589 0.3 . . . . . . . . . . 7068 1 301 . 1 1 34 34 ILE CG1 C 13 29.352 0.3 . . . . . . . . . . 7068 1 302 . 1 1 34 34 ILE CG2 C 13 15.842 0.3 . . . . . . . . . . 7068 1 303 . 1 1 34 34 ILE N N 15 120.078 0.2 . . . . . . . . . . 7068 1 304 . 1 1 35 35 VAL H H 1 8.182 0.02 . . . . . . . . . . 7068 1 305 . 1 1 35 35 VAL HA H 1 4.391 0.02 . . . . . . . . . . 7068 1 306 . 1 1 35 35 VAL HB H 1 1.805 0.02 . . . . . . . . . . 7068 1 307 . 1 1 35 35 VAL HG11 H 1 0.837 0.02 . . . . . . . . . . 7068 1 308 . 1 1 35 35 VAL HG12 H 1 0.837 0.02 . . . . . . . . . . 7068 1 309 . 1 1 35 35 VAL HG13 H 1 0.837 0.02 . . . . . . . . . . 7068 1 310 . 1 1 35 35 VAL HG21 H 1 0.790 0.02 . . . . . . . . . . 7068 1 311 . 1 1 35 35 VAL HG22 H 1 0.790 0.02 . . . . . . . . . . 7068 1 312 . 1 1 35 35 VAL HG23 H 1 0.790 0.02 . . . . . . . . . . 7068 1 313 . 1 1 35 35 VAL CA C 13 61.059 0.3 . . . . . . . . . . 7068 1 314 . 1 1 35 35 VAL CB C 13 35.002 0.3 . . . . . . . . . . 7068 1 315 . 1 1 35 35 VAL CG1 C 13 20.907 0.3 . . . . . . . . . . 7068 1 316 . 1 1 35 35 VAL CG2 C 13 20.585 0.3 . . . . . . . . . . 7068 1 317 . 1 1 35 35 VAL N N 15 125.383 0.2 . . . . . . . . . . 7068 1 318 . 1 1 36 36 VAL H H 1 9.737 0.02 . . . . . . . . . . 7068 1 319 . 1 1 36 36 VAL HA H 1 4.763 0.02 . . . . . . . . . . 7068 1 320 . 1 1 36 36 VAL HB H 1 2.020 0.02 . . . . . . . . . . 7068 1 321 . 1 1 36 36 VAL HG11 H 1 0.824 0.02 . . . . . . . . . . 7068 1 322 . 1 1 36 36 VAL HG12 H 1 0.824 0.02 . . . . . . . . . . 7068 1 323 . 1 1 36 36 VAL HG13 H 1 0.824 0.02 . . . . . . . . . . 7068 1 324 . 1 1 36 36 VAL HG21 H 1 0.756 0.02 . . . . . . . . . . 7068 1 325 . 1 1 36 36 VAL HG22 H 1 0.756 0.02 . . . . . . . . . . 7068 1 326 . 1 1 36 36 VAL HG23 H 1 0.756 0.02 . . . . . . . . . . 7068 1 327 . 1 1 36 36 VAL CA C 13 60.887 0.3 . . . . . . . . . . 7068 1 328 . 1 1 36 36 VAL CB C 13 32.877 0.3 . . . . . . . . . . 7068 1 329 . 1 1 36 36 VAL CG1 C 13 23.380 0.3 . . . . . . . . . . 7068 1 330 . 1 1 36 36 VAL CG2 C 13 21.908 0.3 . . . . . . . . . . 7068 1 331 . 1 1 36 36 VAL N N 15 131.476 0.2 . . . . . . . . . . 7068 1 332 . 1 1 37 37 SER H H 1 8.771 0.02 . . . . . . . . . . 7068 1 333 . 1 1 37 37 SER HA H 1 4.766 0.02 . . . . . . . . . . 7068 1 334 . 1 1 37 37 SER HB2 H 1 3.829 0.02 . . . . . . . . . . 7068 1 335 . 1 1 37 37 SER HB3 H 1 3.705 0.02 . . . . . . . . . . 7068 1 336 . 1 1 37 37 SER CA C 13 55.176 0.3 . . . . . . . . . . 7068 1 337 . 1 1 37 37 SER CB C 13 64.070 0.3 . . . . . . . . . . 7068 1 338 . 1 1 37 37 SER N N 15 120.580 0.2 . . . . . . . . . . 7068 1 339 . 1 1 38 38 LEU H H 1 8.944 0.02 . . . . . . . . . . 7068 1 340 . 1 1 38 38 LEU HA H 1 4.679 0.02 . . . . . . . . . . 7068 1 341 . 1 1 38 38 LEU HB2 H 1 1.631 0.02 . . . . . . . . . . 7068 1 342 . 1 1 38 38 LEU HB3 H 1 1.349 0.02 . . . . . . . . . . 7068 1 343 . 1 1 38 38 LEU HG H 1 1.397 0.02 . . . . . . . . . . 7068 1 344 . 1 1 38 38 LEU HD11 H 1 0.630 0.02 . . . . . . . . . . 7068 1 345 . 1 1 38 38 LEU HD12 H 1 0.630 0.02 . . . . . . . . . . 7068 1 346 . 1 1 38 38 LEU HD13 H 1 0.630 0.02 . . . . . . . . . . 7068 1 347 . 1 1 38 38 LEU HD21 H 1 0.583 0.02 . . . . . . . . . . 7068 1 348 . 1 1 38 38 LEU HD22 H 1 0.583 0.02 . . . . . . . . . . 7068 1 349 . 1 1 38 38 LEU HD23 H 1 0.583 0.02 . . . . . . . . . . 7068 1 350 . 1 1 38 38 LEU CA C 13 57.947 0.3 . . . . . . . . . . 7068 1 351 . 1 1 38 38 LEU CB C 13 42.152 0.3 . . . . . . . . . . 7068 1 352 . 1 1 38 38 LEU CG C 13 26.765 0.3 . . . . . . . . . . 7068 1 353 . 1 1 38 38 LEU CD1 C 13 25.360 0.3 . . . . . . . . . . 7068 1 354 . 1 1 38 38 LEU CD2 C 13 23.710 0.3 . . . . . . . . . . 7068 1 355 . 1 1 38 38 LEU N N 15 130.046 0.2 . . . . . . . . . . 7068 1 356 . 1 1 39 39 GLU H H 1 8.855 0.02 . . . . . . . . . . 7068 1 357 . 1 1 39 39 GLU HA H 1 3.853 0.02 . . . . . . . . . . 7068 1 358 . 1 1 39 39 GLU HB2 H 1 1.861 0.02 . . . . . . . . . . 7068 1 359 . 1 1 39 39 GLU HB3 H 1 1.791 0.02 . . . . . . . . . . 7068 1 360 . 1 1 39 39 GLU HG2 H 1 2.270 0.02 . . . . . . . . . . 7068 1 361 . 1 1 39 39 GLU HG3 H 1 2.155 0.02 . . . . . . . . . . 7068 1 362 . 1 1 39 39 GLU CA C 13 60.048 0.3 . . . . . . . . . . 7068 1 363 . 1 1 39 39 GLU CB C 13 29.156 0.3 . . . . . . . . . . 7068 1 364 . 1 1 39 39 GLU CG C 13 36.565 0.3 . . . . . . . . . . 7068 1 365 . 1 1 39 39 GLU N N 15 117.755 0.2 . . . . . . . . . . 7068 1 366 . 1 1 40 40 ASN H H 1 7.624 0.02 . . . . . . . . . . 7068 1 367 . 1 1 40 40 ASN HA H 1 4.737 0.02 . . . . . . . . . . 7068 1 368 . 1 1 40 40 ASN HB2 H 1 2.795 0.02 . . . . . . . . . . 7068 1 369 . 1 1 40 40 ASN HB3 H 1 2.551 0.02 . . . . . . . . . . 7068 1 370 . 1 1 40 40 ASN HD21 H 1 7.365 0.02 . . . . . . . . . . 7068 1 371 . 1 1 40 40 ASN HD22 H 1 6.872 0.02 . . . . . . . . . . 7068 1 372 . 1 1 40 40 ASN CA C 13 52.555 0.3 . . . . . . . . . . 7068 1 373 . 1 1 40 40 ASN CB C 13 38.822 0.3 . . . . . . . . . . 7068 1 374 . 1 1 40 40 ASN N N 15 113.180 0.2 . . . . . . . . . . 7068 1 375 . 1 1 40 40 ASN ND2 N 15 112.648 0.2 . . . . . . . . . . 7068 1 376 . 1 1 41 41 ARG H H 1 7.625 0.02 . . . . . . . . . . 7068 1 377 . 1 1 41 41 ARG HA H 1 3.682 0.02 . . . . . . . . . . 7068 1 378 . 1 1 41 41 ARG HB2 H 1 2.177 0.02 . . . . . . . . . . 7068 1 379 . 1 1 41 41 ARG HB3 H 1 2.107 0.02 . . . . . . . . . . 7068 1 380 . 1 1 41 41 ARG HG2 H 1 1.607 0.02 . . . . . . . . . . 7068 1 381 . 1 1 41 41 ARG HG3 H 1 1.522 0.02 . . . . . . . . . . 7068 1 382 . 1 1 41 41 ARG HD2 H 1 3.285 0.02 . . . . . . . . . . 7068 1 383 . 1 1 41 41 ARG HD3 H 1 3.262 0.02 . . . . . . . . . . 7068 1 384 . 1 1 41 41 ARG CA C 13 57.337 0.3 . . . . . . . . . . 7068 1 385 . 1 1 41 41 ARG CB C 13 27.131 0.3 . . . . . . . . . . 7068 1 386 . 1 1 41 41 ARG CG C 13 28.217 0.3 . . . . . . . . . . 7068 1 387 . 1 1 41 41 ARG CD C 13 44.157 0.3 . . . . . . . . . . 7068 1 388 . 1 1 41 41 ARG N N 15 117.482 0.2 . . . . . . . . . . 7068 1 389 . 1 1 42 42 SER H H 1 7.912 0.02 . . . . . . . . . . 7068 1 390 . 1 1 42 42 SER HA H 1 5.675 0.02 . . . . . . . . . . 7068 1 391 . 1 1 42 42 SER HB2 H 1 3.779 0.02 . . . . . . . . . . 7068 1 392 . 1 1 42 42 SER HB3 H 1 3.540 0.02 . . . . . . . . . . 7068 1 393 . 1 1 42 42 SER CA C 13 56.392 0.3 . . . . . . . . . . 7068 1 394 . 1 1 42 42 SER CB C 13 68.228 0.3 . . . . . . . . . . 7068 1 395 . 1 1 42 42 SER N N 15 108.771 0.2 . . . . . . . . . . 7068 1 396 . 1 1 43 43 ALA H H 1 8.696 0.02 . . . . . . . . . . 7068 1 397 . 1 1 43 43 ALA HA H 1 5.339 0.02 . . . . . . . . . . 7068 1 398 . 1 1 43 43 ALA HB1 H 1 1.144 0.02 . . . . . . . . . . 7068 1 399 . 1 1 43 43 ALA HB2 H 1 1.144 0.02 . . . . . . . . . . 7068 1 400 . 1 1 43 43 ALA HB3 H 1 1.144 0.02 . . . . . . . . . . 7068 1 401 . 1 1 43 43 ALA CA C 13 50.667 0.3 . . . . . . . . . . 7068 1 402 . 1 1 43 43 ALA CB C 13 23.452 0.3 . . . . . . . . . . 7068 1 403 . 1 1 43 43 ALA N N 15 119.059 0.2 . . . . . . . . . . 7068 1 404 . 1 1 44 44 ILE H H 1 8.523 0.02 . . . . . . . . . . 7068 1 405 . 1 1 44 44 ILE HA H 1 4.806 0.02 . . . . . . . . . . 7068 1 406 . 1 1 44 44 ILE HB H 1 1.599 0.02 . . . . . . . . . . 7068 1 407 . 1 1 44 44 ILE HG12 H 1 0.987 0.02 . . . . . . . . . . 7068 1 408 . 1 1 44 44 ILE HG13 H 1 0.987 0.02 . . . . . . . . . . 7068 1 409 . 1 1 44 44 ILE HG21 H 1 0.740 0.02 . . . . . . . . . . 7068 1 410 . 1 1 44 44 ILE HG22 H 1 0.740 0.02 . . . . . . . . . . 7068 1 411 . 1 1 44 44 ILE HG23 H 1 0.740 0.02 . . . . . . . . . . 7068 1 412 . 1 1 44 44 ILE CA C 13 61.063 0.3 . . . . . . . . . . 7068 1 413 . 1 1 44 44 ILE CB C 13 40.300 0.3 . . . . . . . . . . 7068 1 414 . 1 1 44 44 ILE CG1 C 13 27.459 0.3 . . . . . . . . . . 7068 1 415 . 1 1 44 44 ILE CG2 C 13 17.217 0.3 . . . . . . . . . . 7068 1 416 . 1 1 44 44 ILE CD1 C 13 13.851 0.3 . . . . . . . . . . 7068 1 417 . 1 1 44 44 ILE N N 15 122.230 0.2 . . . . . . . . . . 7068 1 418 . 1 1 45 45 VAL H H 1 9.409 0.02 . . . . . . . . . . 7068 1 419 . 1 1 45 45 VAL HA H 1 4.903 0.02 . . . . . . . . . . 7068 1 420 . 1 1 45 45 VAL HB H 1 2.095 0.02 . . . . . . . . . . 7068 1 421 . 1 1 45 45 VAL HG11 H 1 1.062 0.02 . . . . . . . . . . 7068 1 422 . 1 1 45 45 VAL HG12 H 1 1.062 0.02 . . . . . . . . . . 7068 1 423 . 1 1 45 45 VAL HG13 H 1 1.062 0.02 . . . . . . . . . . 7068 1 424 . 1 1 45 45 VAL HG21 H 1 0.805 0.02 . . . . . . . . . . 7068 1 425 . 1 1 45 45 VAL HG22 H 1 0.805 0.02 . . . . . . . . . . 7068 1 426 . 1 1 45 45 VAL HG23 H 1 0.805 0.02 . . . . . . . . . . 7068 1 427 . 1 1 45 45 VAL CA C 13 61.009 0.3 . . . . . . . . . . 7068 1 428 . 1 1 45 45 VAL CB C 13 35.699 0.3 . . . . . . . . . . 7068 1 429 . 1 1 45 45 VAL CG1 C 13 23.405 0.3 . . . . . . . . . . 7068 1 430 . 1 1 45 45 VAL CG2 C 13 21.947 0.3 . . . . . . . . . . 7068 1 431 . 1 1 45 45 VAL N N 15 129.080 0.2 . . . . . . . . . . 7068 1 432 . 1 1 46 46 VAL H H 1 8.893 0.02 . . . . . . . . . . 7068 1 433 . 1 1 46 46 VAL HA H 1 5.191 0.02 . . . . . . . . . . 7068 1 434 . 1 1 46 46 VAL HB H 1 1.942 0.02 . . . . . . . . . . 7068 1 435 . 1 1 46 46 VAL HG11 H 1 0.760 0.02 . . . . . . . . . . 7068 1 436 . 1 1 46 46 VAL HG12 H 1 0.760 0.02 . . . . . . . . . . 7068 1 437 . 1 1 46 46 VAL HG13 H 1 0.760 0.02 . . . . . . . . . . 7068 1 438 . 1 1 46 46 VAL HG21 H 1 0.802 0.02 . . . . . . . . . . 7068 1 439 . 1 1 46 46 VAL HG22 H 1 0.802 0.02 . . . . . . . . . . 7068 1 440 . 1 1 46 46 VAL HG23 H 1 0.802 0.02 . . . . . . . . . . 7068 1 441 . 1 1 46 46 VAL CA C 13 61.427 0.3 . . . . . . . . . . 7068 1 442 . 1 1 46 46 VAL CB C 13 32.055 0.3 . . . . . . . . . . 7068 1 443 . 1 1 46 46 VAL CG1 C 13 21.620 0.3 . . . . . . . . . . 7068 1 444 . 1 1 46 46 VAL CG2 C 13 20.728 0.3 . . . . . . . . . . 7068 1 445 . 1 1 46 46 VAL N N 15 129.574 0.2 . . . . . . . . . . 7068 1 446 . 1 1 47 47 TYR H H 1 9.232 0.02 . . . . . . . . . . 7068 1 447 . 1 1 47 47 TYR HA H 1 5.577 0.02 . . . . . . . . . . 7068 1 448 . 1 1 47 47 TYR HB2 H 1 2.859 0.02 . . . . . . . . . . 7068 1 449 . 1 1 47 47 TYR HB3 H 1 2.659 0.02 . . . . . . . . . . 7068 1 450 . 1 1 47 47 TYR HD1 H 1 6.759 0.02 . . . . . . . . . . 7068 1 451 . 1 1 47 47 TYR HD2 H 1 6.759 0.02 . . . . . . . . . . 7068 1 452 . 1 1 47 47 TYR HE1 H 1 6.498 0.02 . . . . . . . . . . 7068 1 453 . 1 1 47 47 TYR HE2 H 1 6.498 0.02 . . . . . . . . . . 7068 1 454 . 1 1 47 47 TYR CA C 13 55.209 0.3 . . . . . . . . . . 7068 1 455 . 1 1 47 47 TYR CB C 13 42.525 0.3 . . . . . . . . . . 7068 1 456 . 1 1 47 47 TYR N N 15 125.016 0.2 . . . . . . . . . . 7068 1 457 . 1 1 48 48 ASN H H 1 8.305 0.02 . . . . . . . . . . 7068 1 458 . 1 1 48 48 ASN HA H 1 4.759 0.02 . . . . . . . . . . 7068 1 459 . 1 1 48 48 ASN HB2 H 1 3.004 0.02 . . . . . . . . . . 7068 1 460 . 1 1 48 48 ASN HB3 H 1 2.867 0.02 . . . . . . . . . . 7068 1 461 . 1 1 48 48 ASN HD21 H 1 7.762 0.02 . . . . . . . . . . 7068 1 462 . 1 1 48 48 ASN HD22 H 1 6.905 0.02 . . . . . . . . . . 7068 1 463 . 1 1 48 48 ASN CA C 13 52.390 0.3 . . . . . . . . . . 7068 1 464 . 1 1 48 48 ASN CB C 13 38.451 0.3 . . . . . . . . . . 7068 1 465 . 1 1 48 48 ASN N N 15 116.806 0.2 . . . . . . . . . . 7068 1 466 . 1 1 48 48 ASN ND2 N 15 111.881 0.2 . . . . . . . . . . 7068 1 467 . 1 1 49 49 ALA H H 1 8.468 0.02 . . . . . . . . . . 7068 1 468 . 1 1 49 49 ALA HA H 1 4.665 0.02 . . . . . . . . . . 7068 1 469 . 1 1 49 49 ALA HB1 H 1 1.371 0.02 . . . . . . . . . . 7068 1 470 . 1 1 49 49 ALA HB2 H 1 1.371 0.02 . . . . . . . . . . 7068 1 471 . 1 1 49 49 ALA HB3 H 1 1.371 0.02 . . . . . . . . . . 7068 1 472 . 1 1 49 49 ALA CA C 13 53.601 0.3 . . . . . . . . . . 7068 1 473 . 1 1 49 49 ALA CB C 13 18.977 0.3 . . . . . . . . . . 7068 1 474 . 1 1 49 49 ALA N N 15 129.385 0.2 . . . . . . . . . . 7068 1 475 . 1 1 50 50 SER H H 1 8.329 0.02 . . . . . . . . . . 7068 1 476 . 1 1 50 50 SER HA H 1 4.354 0.02 . . . . . . . . . . 7068 1 477 . 1 1 50 50 SER HB2 H 1 3.901 0.02 . . . . . . . . . . 7068 1 478 . 1 1 50 50 SER HB3 H 1 3.866 0.02 . . . . . . . . . . 7068 1 479 . 1 1 50 50 SER CA C 13 60.442 0.3 . . . . . . . . . . 7068 1 480 . 1 1 50 50 SER CB C 13 63.338 0.3 . . . . . . . . . . 7068 1 481 . 1 1 50 50 SER N N 15 112.469 0.2 . . . . . . . . . . 7068 1 482 . 1 1 52 52 VAL H H 1 7.624 0.02 . . . . . . . . . . 7068 1 483 . 1 1 52 52 VAL HA H 1 4.355 0.02 . . . . . . . . . . 7068 1 484 . 1 1 52 52 VAL HB H 1 1.795 0.02 . . . . . . . . . . 7068 1 485 . 1 1 52 52 VAL HG11 H 1 0.749 0.02 . . . . . . . . . . 7068 1 486 . 1 1 52 52 VAL HG12 H 1 0.749 0.02 . . . . . . . . . . 7068 1 487 . 1 1 52 52 VAL HG13 H 1 0.749 0.02 . . . . . . . . . . 7068 1 488 . 1 1 52 52 VAL CA C 13 60.527 0.3 . . . . . . . . . . 7068 1 489 . 1 1 52 52 VAL CB C 13 34.945 0.3 . . . . . . . . . . 7068 1 490 . 1 1 52 52 VAL CG1 C 13 20.709 0.3 . . . . . . . . . . 7068 1 491 . 1 1 52 52 VAL N N 15 119.697 0.2 . . . . . . . . . . 7068 1 492 . 1 1 53 53 THR H H 1 7.088 0.02 . . . . . . . . . . 7068 1 493 . 1 1 53 53 THR HA H 1 5.025 0.02 . . . . . . . . . . 7068 1 494 . 1 1 53 53 THR HB H 1 4.617 0.02 . . . . . . . . . . 7068 1 495 . 1 1 53 53 THR HG21 H 1 1.219 0.02 . . . . . . . . . . 7068 1 496 . 1 1 53 53 THR HG22 H 1 1.219 0.02 . . . . . . . . . . 7068 1 497 . 1 1 53 53 THR HG23 H 1 1.219 0.02 . . . . . . . . . . 7068 1 498 . 1 1 53 53 THR CA C 13 58.114 0.3 . . . . . . . . . . 7068 1 499 . 1 1 53 53 THR CB C 13 69.883 0.3 . . . . . . . . . . 7068 1 500 . 1 1 53 53 THR CG2 C 13 21.745 0.3 . . . . . . . . . . 7068 1 501 . 1 1 53 53 THR N N 15 111.232 0.2 . . . . . . . . . . 7068 1 502 . 1 1 54 54 PRO HA H 1 3.849 0.02 . . . . . . . . . . 7068 1 503 . 1 1 54 54 PRO HB2 H 1 2.046 0.02 . . . . . . . . . . 7068 1 504 . 1 1 54 54 PRO HB3 H 1 1.911 0.02 . . . . . . . . . . 7068 1 505 . 1 1 54 54 PRO HG2 H 1 2.236 0.02 . . . . . . . . . . 7068 1 506 . 1 1 54 54 PRO HG3 H 1 1.860 0.02 . . . . . . . . . . 7068 1 507 . 1 1 54 54 PRO HD2 H 1 3.869 0.02 . . . . . . . . . . 7068 1 508 . 1 1 54 54 PRO HD3 H 1 3.818 0.02 . . . . . . . . . . 7068 1 509 . 1 1 54 54 PRO CA C 13 65.895 0.3 . . . . . . . . . . 7068 1 510 . 1 1 54 54 PRO CB C 13 31.801 0.3 . . . . . . . . . . 7068 1 511 . 1 1 54 54 PRO CG C 13 28.392 0.3 . . . . . . . . . . 7068 1 512 . 1 1 54 54 PRO CD C 13 50.692 0.3 . . . . . . . . . . 7068 1 513 . 1 1 55 55 GLU H H 1 8.024 0.02 . . . . . . . . . . 7068 1 514 . 1 1 55 55 GLU HA H 1 4.365 0.02 . . . . . . . . . . 7068 1 515 . 1 1 55 55 GLU HB2 H 1 1.642 0.02 . . . . . . . . . . 7068 1 516 . 1 1 55 55 GLU HB3 H 1 1.642 0.02 . . . . . . . . . . 7068 1 517 . 1 1 55 55 GLU HG2 H 1 2.374 0.02 . . . . . . . . . . 7068 1 518 . 1 1 55 55 GLU HG3 H 1 2.042 0.02 . . . . . . . . . . 7068 1 519 . 1 1 55 55 GLU CA C 13 58.775 0.3 . . . . . . . . . . 7068 1 520 . 1 1 55 55 GLU CB C 13 28.944 0.3 . . . . . . . . . . 7068 1 521 . 1 1 55 55 GLU CG C 13 34.706 0.3 . . . . . . . . . . 7068 1 522 . 1 1 55 55 GLU N N 15 117.158 0.2 . . . . . . . . . . 7068 1 523 . 1 1 56 56 SER H H 1 7.727 0.02 . . . . . . . . . . 7068 1 524 . 1 1 56 56 SER HA H 1 3.981 0.02 . . . . . . . . . . 7068 1 525 . 1 1 56 56 SER HB2 H 1 3.753 0.02 . . . . . . . . . . 7068 1 526 . 1 1 56 56 SER HB3 H 1 3.873 0.02 . . . . . . . . . . 7068 1 527 . 1 1 56 56 SER CA C 13 61.852 0.3 . . . . . . . . . . 7068 1 528 . 1 1 56 56 SER CB C 13 62.715 0.3 . . . . . . . . . . 7068 1 529 . 1 1 56 56 SER N N 15 115.728 0.2 . . . . . . . . . . 7068 1 530 . 1 1 57 57 LEU H H 1 7.562 0.02 . . . . . . . . . . 7068 1 531 . 1 1 57 57 LEU HA H 1 3.731 0.02 . . . . . . . . . . 7068 1 532 . 1 1 57 57 LEU HB2 H 1 1.945 0.02 . . . . . . . . . . 7068 1 533 . 1 1 57 57 LEU HB3 H 1 0.716 0.02 . . . . . . . . . . 7068 1 534 . 1 1 57 57 LEU HG H 1 1.399 0.02 . . . . . . . . . . 7068 1 535 . 1 1 57 57 LEU HD11 H 1 0.506 0.02 . . . . . . . . . . 7068 1 536 . 1 1 57 57 LEU HD12 H 1 0.506 0.02 . . . . . . . . . . 7068 1 537 . 1 1 57 57 LEU HD13 H 1 0.506 0.02 . . . . . . . . . . 7068 1 538 . 1 1 57 57 LEU HD21 H 1 0.073 0.02 . . . . . . . . . . 7068 1 539 . 1 1 57 57 LEU HD22 H 1 0.073 0.02 . . . . . . . . . . 7068 1 540 . 1 1 57 57 LEU HD23 H 1 0.073 0.02 . . . . . . . . . . 7068 1 541 . 1 1 57 57 LEU CA C 13 57.640 0.3 . . . . . . . . . . 7068 1 542 . 1 1 57 57 LEU CB C 13 42.587 0.3 . . . . . . . . . . 7068 1 543 . 1 1 57 57 LEU CG C 13 25.282 0.3 . . . . . . . . . . 7068 1 544 . 1 1 57 57 LEU CD1 C 13 23.100 0.3 . . . . . . . . . . 7068 1 545 . 1 1 57 57 LEU CD2 C 13 24.955 0.3 . . . . . . . . . . 7068 1 546 . 1 1 57 57 LEU N N 15 122.181 0.2 . . . . . . . . . . 7068 1 547 . 1 1 58 58 ARG H H 1 8.396 0.02 . . . . . . . . . . 7068 1 548 . 1 1 58 58 ARG HA H 1 3.107 0.02 . . . . . . . . . . 7068 1 549 . 1 1 58 58 ARG HB2 H 1 2.233 0.02 . . . . . . . . . . 7068 1 550 . 1 1 58 58 ARG HB3 H 1 1.817 0.02 . . . . . . . . . . 7068 1 551 . 1 1 58 58 ARG HG2 H 1 1.268 0.02 . . . . . . . . . . 7068 1 552 . 1 1 58 58 ARG HG3 H 1 1.349 0.02 . . . . . . . . . . 7068 1 553 . 1 1 58 58 ARG HD2 H 1 3.526 0.02 . . . . . . . . . . 7068 1 554 . 1 1 58 58 ARG HD3 H 1 3.526 0.02 . . . . . . . . . . 7068 1 555 . 1 1 58 58 ARG CA C 13 59.969 0.3 . . . . . . . . . . 7068 1 556 . 1 1 58 58 ARG CB C 13 30.440 0.3 . . . . . . . . . . 7068 1 557 . 1 1 58 58 ARG CG C 13 26.591 0.3 . . . . . . . . . . 7068 1 558 . 1 1 58 58 ARG CD C 13 42.368 0.3 . . . . . . . . . . 7068 1 559 . 1 1 58 58 ARG N N 15 120.729 0.2 . . . . . . . . . . 7068 1 560 . 1 1 59 59 LYS H H 1 7.711 0.02 . . . . . . . . . . 7068 1 561 . 1 1 59 59 LYS HA H 1 3.776 0.02 . . . . . . . . . . 7068 1 562 . 1 1 59 59 LYS HB2 H 1 1.760 0.02 . . . . . . . . . . 7068 1 563 . 1 1 59 59 LYS HB3 H 1 1.732 0.02 . . . . . . . . . . 7068 1 564 . 1 1 59 59 LYS HG2 H 1 1.594 0.02 . . . . . . . . . . 7068 1 565 . 1 1 59 59 LYS HG3 H 1 1.594 0.02 . . . . . . . . . . 7068 1 566 . 1 1 59 59 LYS HD2 H 1 1.354 0.02 . . . . . . . . . . 7068 1 567 . 1 1 59 59 LYS HD3 H 1 1.607 0.02 . . . . . . . . . . 7068 1 568 . 1 1 59 59 LYS HE2 H 1 2.871 0.02 . . . . . . . . . . 7068 1 569 . 1 1 59 59 LYS HE3 H 1 2.871 0.02 . . . . . . . . . . 7068 1 570 . 1 1 59 59 LYS CA C 13 59.356 0.3 . . . . . . . . . . 7068 1 571 . 1 1 59 59 LYS CB C 13 32.320 0.3 . . . . . . . . . . 7068 1 572 . 1 1 59 59 LYS CG C 13 29.105 0.3 . . . . . . . . . . 7068 1 573 . 1 1 59 59 LYS CD C 13 25.636 0.3 . . . . . . . . . . 7068 1 574 . 1 1 59 59 LYS CE C 13 38.939 0.3 . . . . . . . . . . 7068 1 575 . 1 1 59 59 LYS N N 15 116.207 0.2 . . . . . . . . . . 7068 1 576 . 1 1 60 60 ALA H H 1 7.841 0.02 . . . . . . . . . . 7068 1 577 . 1 1 60 60 ALA HA H 1 3.980 0.02 . . . . . . . . . . 7068 1 578 . 1 1 60 60 ALA HB1 H 1 1.333 0.02 . . . . . . . . . . 7068 1 579 . 1 1 60 60 ALA HB2 H 1 1.333 0.02 . . . . . . . . . . 7068 1 580 . 1 1 60 60 ALA HB3 H 1 1.333 0.02 . . . . . . . . . . 7068 1 581 . 1 1 60 60 ALA CA C 13 54.939 0.3 . . . . . . . . . . 7068 1 582 . 1 1 60 60 ALA CB C 13 17.513 0.3 . . . . . . . . . . 7068 1 583 . 1 1 60 60 ALA N N 15 123.116 0.2 . . . . . . . . . . 7068 1 584 . 1 1 61 61 ILE H H 1 7.727 0.02 . . . . . . . . . . 7068 1 585 . 1 1 61 61 ILE HA H 1 3.416 0.02 . . . . . . . . . . 7068 1 586 . 1 1 61 61 ILE HB H 1 1.515 0.02 . . . . . . . . . . 7068 1 587 . 1 1 61 61 ILE HG12 H 1 0.197 0.02 . . . . . . . . . . 7068 1 588 . 1 1 61 61 ILE HG13 H 1 0.197 0.02 . . . . . . . . . . 7068 1 589 . 1 1 61 61 ILE HG21 H 1 0.497 0.02 . . . . . . . . . . 7068 1 590 . 1 1 61 61 ILE HG22 H 1 0.497 0.02 . . . . . . . . . . 7068 1 591 . 1 1 61 61 ILE HG23 H 1 0.497 0.02 . . . . . . . . . . 7068 1 592 . 1 1 61 61 ILE HD11 H 1 -0.207 0.02 . . . . . . . . . . 7068 1 593 . 1 1 61 61 ILE HD12 H 1 -0.207 0.02 . . . . . . . . . . 7068 1 594 . 1 1 61 61 ILE HD13 H 1 -0.207 0.02 . . . . . . . . . . 7068 1 595 . 1 1 61 61 ILE CA C 13 65.618 0.3 . . . . . . . . . . 7068 1 596 . 1 1 61 61 ILE CB C 13 37.367 0.3 . . . . . . . . . . 7068 1 597 . 1 1 61 61 ILE CG1 C 13 29.711 0.3 . . . . . . . . . . 7068 1 598 . 1 1 61 61 ILE CG2 C 13 18.888 0.3 . . . . . . . . . . 7068 1 599 . 1 1 61 61 ILE CD1 C 13 12.241 0.3 . . . . . . . . . . 7068 1 600 . 1 1 61 61 ILE N N 15 116.737 0.2 . . . . . . . . . . 7068 1 601 . 1 1 62 62 GLU H H 1 7.563 0.02 . . . . . . . . . . 7068 1 602 . 1 1 62 62 GLU HA H 1 3.749 0.02 . . . . . . . . . . 7068 1 603 . 1 1 62 62 GLU HB2 H 1 2.064 0.02 . . . . . . . . . . 7068 1 604 . 1 1 62 62 GLU HB3 H 1 1.992 0.02 . . . . . . . . . . 7068 1 605 . 1 1 62 62 GLU HG2 H 1 2.470 0.02 . . . . . . . . . . 7068 1 606 . 1 1 62 62 GLU HG3 H 1 2.138 0.02 . . . . . . . . . . 7068 1 607 . 1 1 62 62 GLU CA C 13 61.213 0.3 . . . . . . . . . . 7068 1 608 . 1 1 62 62 GLU CB C 13 29.621 0.3 . . . . . . . . . . 7068 1 609 . 1 1 62 62 GLU CG C 13 38.514 0.3 . . . . . . . . . . 7068 1 610 . 1 1 62 62 GLU N N 15 118.048 0.2 . . . . . . . . . . 7068 1 611 . 1 1 63 63 ALA H H 1 7.677 0.02 . . . . . . . . . . 7068 1 612 . 1 1 63 63 ALA HA H 1 4.056 0.02 . . . . . . . . . . 7068 1 613 . 1 1 63 63 ALA HB1 H 1 1.385 0.02 . . . . . . . . . . 7068 1 614 . 1 1 63 63 ALA HB2 H 1 1.385 0.02 . . . . . . . . . . 7068 1 615 . 1 1 63 63 ALA HB3 H 1 1.385 0.02 . . . . . . . . . . 7068 1 616 . 1 1 63 63 ALA CA C 13 53.087 0.3 . . . . . . . . . . 7068 1 617 . 1 1 63 63 ALA CB C 13 18.345 0.3 . . . . . . . . . . 7068 1 618 . 1 1 63 63 ALA N N 15 116.466 0.2 . . . . . . . . . . 7068 1 619 . 1 1 64 64 VAL H H 1 7.606 0.02 . . . . . . . . . . 7068 1 620 . 1 1 64 64 VAL HA H 1 3.567 0.02 . . . . . . . . . . 7068 1 621 . 1 1 64 64 VAL HB H 1 2.243 0.02 . . . . . . . . . . 7068 1 622 . 1 1 64 64 VAL HG11 H 1 1.147 0.02 . . . . . . . . . . 7068 1 623 . 1 1 64 64 VAL HG12 H 1 1.147 0.02 . . . . . . . . . . 7068 1 624 . 1 1 64 64 VAL HG13 H 1 1.147 0.02 . . . . . . . . . . 7068 1 625 . 1 1 64 64 VAL HG21 H 1 0.902 0.02 . . . . . . . . . . 7068 1 626 . 1 1 64 64 VAL HG22 H 1 0.902 0.02 . . . . . . . . . . 7068 1 627 . 1 1 64 64 VAL HG23 H 1 0.902 0.02 . . . . . . . . . . 7068 1 628 . 1 1 64 64 VAL CA C 13 66.111 0.3 . . . . . . . . . . 7068 1 629 . 1 1 64 64 VAL CB C 13 31.308 0.3 . . . . . . . . . . 7068 1 630 . 1 1 64 64 VAL CG1 C 13 23.776 0.3 . . . . . . . . . . 7068 1 631 . 1 1 64 64 VAL CG2 C 13 22.267 0.3 . . . . . . . . . . 7068 1 632 . 1 1 64 64 VAL N N 15 119.986 0.2 . . . . . . . . . . 7068 1 633 . 1 1 65 65 SER H H 1 6.501 0.02 . . . . . . . . . . 7068 1 634 . 1 1 65 65 SER HA H 1 4.395 0.02 . . . . . . . . . . 7068 1 635 . 1 1 65 65 SER HB2 H 1 2.802 0.02 . . . . . . . . . . 7068 1 636 . 1 1 65 65 SER HB3 H 1 2.711 0.02 . . . . . . . . . . 7068 1 637 . 1 1 65 65 SER CA C 13 55.496 0.3 . . . . . . . . . . 7068 1 638 . 1 1 65 65 SER CB C 13 62.632 0.3 . . . . . . . . . . 7068 1 639 . 1 1 65 65 SER N N 15 109.658 0.2 . . . . . . . . . . 7068 1 640 . 1 1 66 66 PRO HA H 1 4.171 0.02 . . . . . . . . . . 7068 1 641 . 1 1 66 66 PRO HB2 H 1 2.152 0.02 . . . . . . . . . . 7068 1 642 . 1 1 66 66 PRO HB3 H 1 1.809 0.02 . . . . . . . . . . 7068 1 643 . 1 1 66 66 PRO HG2 H 1 2.005 0.02 . . . . . . . . . . 7068 1 644 . 1 1 66 66 PRO HG3 H 1 1.863 0.02 . . . . . . . . . . 7068 1 645 . 1 1 66 66 PRO HD2 H 1 3.433 0.02 . . . . . . . . . . 7068 1 646 . 1 1 66 66 PRO HD3 H 1 3.399 0.02 . . . . . . . . . . 7068 1 647 . 1 1 66 66 PRO CA C 13 64.495 0.3 . . . . . . . . . . 7068 1 648 . 1 1 66 66 PRO CB C 13 31.949 0.3 . . . . . . . . . . 7068 1 649 . 1 1 66 66 PRO CG C 13 27.636 0.3 . . . . . . . . . . 7068 1 650 . 1 1 66 66 PRO CD C 13 50.254 0.3 . . . . . . . . . . 7068 1 651 . 1 1 67 67 GLY H H 1 8.778 0.02 . . . . . . . . . . 7068 1 652 . 1 1 67 67 GLY HA2 H 1 3.614 0.02 . . . . . . . . . . 7068 1 653 . 1 1 67 67 GLY HA3 H 1 4.105 0.02 . . . . . . . . . . 7068 1 654 . 1 1 67 67 GLY CA C 13 45.479 0.3 . . . . . . . . . . 7068 1 655 . 1 1 67 67 GLY N N 15 113.882 0.2 . . . . . . . . . . 7068 1 656 . 1 1 68 68 LEU H H 1 7.894 0.02 . . . . . . . . . . 7068 1 657 . 1 1 68 68 LEU HA H 1 4.357 0.02 . . . . . . . . . . 7068 1 658 . 1 1 68 68 LEU HB2 H 1 1.201 0.02 . . . . . . . . . . 7068 1 659 . 1 1 68 68 LEU HB3 H 1 1.089 0.02 . . . . . . . . . . 7068 1 660 . 1 1 68 68 LEU HG H 1 1.292 0.02 . . . . . . . . . . 7068 1 661 . 1 1 68 68 LEU HD11 H 1 0.680 0.02 . . . . . . . . . . 7068 1 662 . 1 1 68 68 LEU HD12 H 1 0.680 0.02 . . . . . . . . . . 7068 1 663 . 1 1 68 68 LEU HD13 H 1 0.680 0.02 . . . . . . . . . . 7068 1 664 . 1 1 68 68 LEU HD21 H 1 0.750 0.02 . . . . . . . . . . 7068 1 665 . 1 1 68 68 LEU HD22 H 1 0.750 0.02 . . . . . . . . . . 7068 1 666 . 1 1 68 68 LEU HD23 H 1 0.750 0.02 . . . . . . . . . . 7068 1 667 . 1 1 68 68 LEU CA C 13 55.911 0.3 . . . . . . . . . . 7068 1 668 . 1 1 68 68 LEU CB C 13 43.509 0.3 . . . . . . . . . . 7068 1 669 . 1 1 68 68 LEU CG C 13 27.142 0.3 . . . . . . . . . . 7068 1 670 . 1 1 68 68 LEU CD1 C 13 24.826 0.3 . . . . . . . . . . 7068 1 671 . 1 1 68 68 LEU CD2 C 13 23.669 0.3 . . . . . . . . . . 7068 1 672 . 1 1 68 68 LEU N N 15 121.876 0.2 . . . . . . . . . . 7068 1 673 . 1 1 69 69 TYR H H 1 7.387 0.02 . . . . . . . . . . 7068 1 674 . 1 1 69 69 TYR HA H 1 5.679 0.02 . . . . . . . . . . 7068 1 675 . 1 1 69 69 TYR HB2 H 1 2.841 0.02 . . . . . . . . . . 7068 1 676 . 1 1 69 69 TYR HB3 H 1 2.713 0.02 . . . . . . . . . . 7068 1 677 . 1 1 69 69 TYR HD1 H 1 6.879 0.02 . . . . . . . . . . 7068 1 678 . 1 1 69 69 TYR HD2 H 1 6.879 0.02 . . . . . . . . . . 7068 1 679 . 1 1 69 69 TYR HE1 H 1 6.598 0.02 . . . . . . . . . . 7068 1 680 . 1 1 69 69 TYR HE2 H 1 6.598 0.02 . . . . . . . . . . 7068 1 681 . 1 1 69 69 TYR CA C 13 53.724 0.3 . . . . . . . . . . 7068 1 682 . 1 1 69 69 TYR CB C 13 39.116 0.3 . . . . . . . . . . 7068 1 683 . 1 1 69 69 TYR N N 15 115.002 0.2 . . . . . . . . . . 7068 1 684 . 1 1 70 70 ARG H H 1 8.607 0.02 . . . . . . . . . . 7068 1 685 . 1 1 70 70 ARG HA H 1 4.759 0.02 . . . . . . . . . . 7068 1 686 . 1 1 70 70 ARG HB2 H 1 1.788 0.02 . . . . . . . . . . 7068 1 687 . 1 1 70 70 ARG HB3 H 1 1.689 0.02 . . . . . . . . . . 7068 1 688 . 1 1 70 70 ARG HG2 H 1 1.497 0.02 . . . . . . . . . . 7068 1 689 . 1 1 70 70 ARG HG3 H 1 1.534 0.02 . . . . . . . . . . 7068 1 690 . 1 1 70 70 ARG HD2 H 1 3.104 0.02 . . . . . . . . . . 7068 1 691 . 1 1 70 70 ARG HD3 H 1 3.068 0.02 . . . . . . . . . . 7068 1 692 . 1 1 70 70 ARG CA C 13 55.195 0.3 . . . . . . . . . . 7068 1 693 . 1 1 70 70 ARG CB C 13 32.033 0.3 . . . . . . . . . . 7068 1 694 . 1 1 70 70 ARG CG C 13 26.878 0.3 . . . . . . . . . . 7068 1 695 . 1 1 70 70 ARG CD C 13 43.343 0.3 . . . . . . . . . . 7068 1 696 . 1 1 70 70 ARG N N 15 123.751 0.2 . . . . . . . . . . 7068 1 697 . 1 1 71 71 VAL H H 1 9.974 0.02 . . . . . . . . . . 7068 1 698 . 1 1 71 71 VAL HA H 1 5.199 0.02 . . . . . . . . . . 7068 1 699 . 1 1 71 71 VAL HB H 1 1.896 0.02 . . . . . . . . . . 7068 1 700 . 1 1 71 71 VAL HG11 H 1 0.816 0.02 . . . . . . . . . . 7068 1 701 . 1 1 71 71 VAL HG12 H 1 0.816 0.02 . . . . . . . . . . 7068 1 702 . 1 1 71 71 VAL HG13 H 1 0.816 0.02 . . . . . . . . . . 7068 1 703 . 1 1 71 71 VAL HG21 H 1 0.924 0.02 . . . . . . . . . . 7068 1 704 . 1 1 71 71 VAL HG22 H 1 0.924 0.02 . . . . . . . . . . 7068 1 705 . 1 1 71 71 VAL HG23 H 1 0.924 0.02 . . . . . . . . . . 7068 1 706 . 1 1 71 71 VAL CA C 13 61.181 0.3 . . . . . . . . . . 7068 1 707 . 1 1 71 71 VAL CB C 13 33.656 0.3 . . . . . . . . . . 7068 1 708 . 1 1 71 71 VAL CG1 C 13 23.572 0.3 . . . . . . . . . . 7068 1 709 . 1 1 71 71 VAL CG2 C 13 23.092 0.3 . . . . . . . . . . 7068 1 710 . 1 1 71 71 VAL N N 15 128.851 0.2 . . . . . . . . . . 7068 1 711 . 1 1 72 72 SER H H 1 9.209 0.02 . . . . . . . . . . 7068 1 712 . 1 1 72 72 SER HA H 1 4.953 0.02 . . . . . . . . . . 7068 1 713 . 1 1 72 72 SER HB2 H 1 3.777 0.02 . . . . . . . . . . 7068 1 714 . 1 1 72 72 SER HB3 H 1 3.671 0.02 . . . . . . . . . . 7068 1 715 . 1 1 72 72 SER CA C 13 56.709 0.3 . . . . . . . . . . 7068 1 716 . 1 1 72 72 SER CB C 13 65.902 0.3 . . . . . . . . . . 7068 1 717 . 1 1 72 72 SER N N 15 122.522 0.2 . . . . . . . . . . 7068 1 718 . 1 1 73 73 ILE H H 1 8.928 0.02 . . . . . . . . . . 7068 1 719 . 1 1 73 73 ILE HA H 1 4.146 0.02 . . . . . . . . . . 7068 1 720 . 1 1 73 73 ILE HB H 1 1.626 0.02 . . . . . . . . . . 7068 1 721 . 1 1 73 73 ILE HG12 H 1 0.909 0.02 . . . . . . . . . . 7068 1 722 . 1 1 73 73 ILE HG13 H 1 1.513 0.02 . . . . . . . . . . 7068 1 723 . 1 1 73 73 ILE HG21 H 1 0.738 0.02 . . . . . . . . . . 7068 1 724 . 1 1 73 73 ILE HG22 H 1 0.738 0.02 . . . . . . . . . . 7068 1 725 . 1 1 73 73 ILE HG23 H 1 0.738 0.02 . . . . . . . . . . 7068 1 726 . 1 1 73 73 ILE HD11 H 1 0.832 0.02 . . . . . . . . . . 7068 1 727 . 1 1 73 73 ILE HD12 H 1 0.832 0.02 . . . . . . . . . . 7068 1 728 . 1 1 73 73 ILE HD13 H 1 0.832 0.02 . . . . . . . . . . 7068 1 729 . 1 1 73 73 ILE CA C 13 61.972 0.3 . . . . . . . . . . 7068 1 730 . 1 1 73 73 ILE CB C 13 39.350 0.3 . . . . . . . . . . 7068 1 731 . 1 1 73 73 ILE CG1 C 13 28.883 0.3 . . . . . . . . . . 7068 1 732 . 1 1 73 73 ILE CG2 C 13 17.468 0.3 . . . . . . . . . . 7068 1 733 . 1 1 73 73 ILE CD1 C 13 14.220 0.3 . . . . . . . . . . 7068 1 734 . 1 1 73 73 ILE N N 15 124.236 0.2 . . . . . . . . . . 7068 1 735 . 1 1 74 74 THR H H 1 8.410 0.02 . . . . . . . . . . 7068 1 736 . 1 1 74 74 THR HA H 1 4.433 0.02 . . . . . . . . . . 7068 1 737 . 1 1 74 74 THR HB H 1 4.038 0.02 . . . . . . . . . . 7068 1 738 . 1 1 74 74 THR HG21 H 1 0.995 0.02 . . . . . . . . . . 7068 1 739 . 1 1 74 74 THR HG22 H 1 0.995 0.02 . . . . . . . . . . 7068 1 740 . 1 1 74 74 THR HG23 H 1 0.995 0.02 . . . . . . . . . . 7068 1 741 . 1 1 74 74 THR CA C 13 61.474 0.3 . . . . . . . . . . 7068 1 742 . 1 1 74 74 THR CB C 13 69.741 0.3 . . . . . . . . . . 7068 1 743 . 1 1 74 74 THR CG2 C 13 21.947 0.3 . . . . . . . . . . 7068 1 744 . 1 1 74 74 THR N N 15 120.570 0.2 . . . . . . . . . . 7068 1 745 . 1 1 75 75 SER H H 1 7.966 0.02 . . . . . . . . . . 7068 1 746 . 1 1 75 75 SER HA H 1 4.439 0.02 . . . . . . . . . . 7068 1 747 . 1 1 75 75 SER HB2 H 1 3.852 0.02 . . . . . . . . . . 7068 1 748 . 1 1 75 75 SER HB3 H 1 3.789 0.02 . . . . . . . . . . 7068 1 749 . 1 1 75 75 SER CA C 13 57.963 0.3 . . . . . . . . . . 7068 1 750 . 1 1 75 75 SER CB C 13 63.994 0.3 . . . . . . . . . . 7068 1 751 . 1 1 75 75 SER N N 15 116.979 0.2 . . . . . . . . . . 7068 1 752 . 1 1 76 76 GLU H H 1 8.407 0.02 . . . . . . . . . . 7068 1 753 . 1 1 76 76 GLU HA H 1 4.217 0.02 . . . . . . . . . . 7068 1 754 . 1 1 76 76 GLU HB2 H 1 1.893 0.02 . . . . . . . . . . 7068 1 755 . 1 1 76 76 GLU HB3 H 1 1.893 0.02 . . . . . . . . . . 7068 1 756 . 1 1 76 76 GLU HG2 H 1 2.059 0.02 . . . . . . . . . . 7068 1 757 . 1 1 76 76 GLU HG3 H 1 2.071 0.02 . . . . . . . . . . 7068 1 758 . 1 1 76 76 GLU CA C 13 56.888 0.3 . . . . . . . . . . 7068 1 759 . 1 1 76 76 GLU CB C 13 30.620 0.3 . . . . . . . . . . 7068 1 760 . 1 1 76 76 GLU CG C 13 36.395 0.3 . . . . . . . . . . 7068 1 761 . 1 1 76 76 GLU N N 15 121.881 0.2 . . . . . . . . . . 7068 1 762 . 1 1 77 77 VAL H H 1 8.100 0.02 . . . . . . . . . . 7068 1 763 . 1 1 77 77 VAL HA H 1 4.034 0.02 . . . . . . . . . . 7068 1 764 . 1 1 77 77 VAL HB H 1 1.978 0.02 . . . . . . . . . . 7068 1 765 . 1 1 77 77 VAL HG11 H 1 0.862 0.02 . . . . . . . . . . 7068 1 766 . 1 1 77 77 VAL HG12 H 1 0.862 0.02 . . . . . . . . . . 7068 1 767 . 1 1 77 77 VAL HG13 H 1 0.862 0.02 . . . . . . . . . . 7068 1 768 . 1 1 77 77 VAL HG21 H 1 0.842 0.02 . . . . . . . . . . 7068 1 769 . 1 1 77 77 VAL HG22 H 1 0.842 0.02 . . . . . . . . . . 7068 1 770 . 1 1 77 77 VAL HG23 H 1 0.842 0.02 . . . . . . . . . . 7068 1 771 . 1 1 77 77 VAL CA C 13 62.414 0.3 . . . . . . . . . . 7068 1 772 . 1 1 77 77 VAL CB C 13 33.176 0.3 . . . . . . . . . . 7068 1 773 . 1 1 77 77 VAL CG1 C 13 21.108 0.3 . . . . . . . . . . 7068 1 774 . 1 1 77 77 VAL CG2 C 13 20.735 0.3 . . . . . . . . . . 7068 1 775 . 1 1 77 77 VAL N N 15 120.194 0.2 . . . . . . . . . . 7068 1 776 . 1 1 78 78 GLU H H 1 8.375 0.02 . . . . . . . . . . 7068 1 777 . 1 1 78 78 GLU HA H 1 4.254 0.02 . . . . . . . . . . 7068 1 778 . 1 1 78 78 GLU HB2 H 1 1.859 0.02 . . . . . . . . . . 7068 1 779 . 1 1 78 78 GLU HB3 H 1 1.981 0.02 . . . . . . . . . . 7068 1 780 . 1 1 78 78 GLU HG2 H 1 2.115 0.02 . . . . . . . . . . 7068 1 781 . 1 1 78 78 GLU HG3 H 1 2.185 0.02 . . . . . . . . . . 7068 1 782 . 1 1 78 78 GLU CA C 13 56.740 0.3 . . . . . . . . . . 7068 1 783 . 1 1 78 78 GLU CB C 13 30.360 0.3 . . . . . . . . . . 7068 1 784 . 1 1 78 78 GLU CG C 13 36.303 0.3 . . . . . . . . . . 7068 1 785 . 1 1 78 78 GLU N N 15 124.601 0.2 . . . . . . . . . . 7068 1 786 . 1 1 79 79 ILE H H 1 8.154 0.02 . . . . . . . . . . 7068 1 787 . 1 1 79 79 ILE HA H 1 4.057 0.02 . . . . . . . . . . 7068 1 788 . 1 1 79 79 ILE HB H 1 1.755 0.02 . . . . . . . . . . 7068 1 789 . 1 1 79 79 ILE HG12 H 1 1.382 0.02 . . . . . . . . . . 7068 1 790 . 1 1 79 79 ILE HG13 H 1 1.104 0.02 . . . . . . . . . . 7068 1 791 . 1 1 79 79 ILE HG21 H 1 0.802 0.02 . . . . . . . . . . 7068 1 792 . 1 1 79 79 ILE HG22 H 1 0.802 0.02 . . . . . . . . . . 7068 1 793 . 1 1 79 79 ILE HG23 H 1 0.802 0.02 . . . . . . . . . . 7068 1 794 . 1 1 79 79 ILE HD11 H 1 0.755 0.02 . . . . . . . . . . 7068 1 795 . 1 1 79 79 ILE HD12 H 1 0.755 0.02 . . . . . . . . . . 7068 1 796 . 1 1 79 79 ILE HD13 H 1 0.755 0.02 . . . . . . . . . . 7068 1 797 . 1 1 79 79 ILE CA C 13 61.511 0.3 . . . . . . . . . . 7068 1 798 . 1 1 79 79 ILE CB C 13 38.929 0.3 . . . . . . . . . . 7068 1 799 . 1 1 79 79 ILE CG1 C 13 27.038 0.3 . . . . . . . . . . 7068 1 800 . 1 1 79 79 ILE CG2 C 13 17.261 0.3 . . . . . . . . . . 7068 1 801 . 1 1 79 79 ILE CD1 C 13 13.215 0.3 . . . . . . . . . . 7068 1 802 . 1 1 79 79 ILE N N 15 122.316 0.2 . . . . . . . . . . 7068 1 803 . 1 1 80 80 GLU H H 1 8.411 0.02 . . . . . . . . . . 7068 1 804 . 1 1 80 80 GLU HA H 1 4.149 0.02 . . . . . . . . . . 7068 1 805 . 1 1 80 80 GLU HB2 H 1 1.930 0.02 . . . . . . . . . . 7068 1 806 . 1 1 80 80 GLU HB3 H 1 1.852 0.02 . . . . . . . . . . 7068 1 807 . 1 1 80 80 GLU HG2 H 1 2.171 0.02 . . . . . . . . . . 7068 1 808 . 1 1 80 80 GLU HG3 H 1 2.171 0.02 . . . . . . . . . . 7068 1 809 . 1 1 80 80 GLU CA C 13 57.302 0.3 . . . . . . . . . . 7068 1 810 . 1 1 80 80 GLU CB C 13 30.114 0.3 . . . . . . . . . . 7068 1 811 . 1 1 80 80 GLU CG C 13 36.310 0.3 . . . . . . . . . . 7068 1 812 . 1 1 80 80 GLU N N 15 124.618 0.2 . . . . . . . . . . 7068 1 813 . 1 1 81 81 GLY H H 1 8.385 0.02 . . . . . . . . . . 7068 1 814 . 1 1 81 81 GLY HA2 H 1 3.808 0.02 . . . . . . . . . . 7068 1 815 . 1 1 81 81 GLY HA3 H 1 3.808 0.02 . . . . . . . . . . 7068 1 816 . 1 1 81 81 GLY CA C 13 45.692 0.3 . . . . . . . . . . 7068 1 817 . 1 1 81 81 GLY N N 15 109.928 0.2 . . . . . . . . . . 7068 1 818 . 1 1 82 82 ARG H H 1 7.997 0.02 . . . . . . . . . . 7068 1 819 . 1 1 82 82 ARG HA H 1 4.680 0.02 . . . . . . . . . . 7068 1 820 . 1 1 82 82 ARG HB2 H 1 1.722 0.02 . . . . . . . . . . 7068 1 821 . 1 1 82 82 ARG HB3 H 1 1.638 0.02 . . . . . . . . . . 7068 1 822 . 1 1 82 82 ARG HG2 H 1 1.488 0.02 . . . . . . . . . . 7068 1 823 . 1 1 82 82 ARG HG3 H 1 1.439 0.02 . . . . . . . . . . 7068 1 824 . 1 1 82 82 ARG HD2 H 1 3.045 0.02 . . . . . . . . . . 7068 1 825 . 1 1 82 82 ARG HD3 H 1 3.045 0.02 . . . . . . . . . . 7068 1 826 . 1 1 82 82 ARG CA C 13 56.330 0.3 . . . . . . . . . . 7068 1 827 . 1 1 82 82 ARG CB C 13 30.899 0.3 . . . . . . . . . . 7068 1 828 . 1 1 82 82 ARG CG C 13 27.124 0.3 . . . . . . . . . . 7068 1 829 . 1 1 82 82 ARG CD C 13 43.354 0.3 . . . . . . . . . . 7068 1 830 . 1 1 82 82 ARG N N 15 120.190 0.2 . . . . . . . . . . 7068 1 831 . 1 1 83 83 LEU H H 1 8.209 0.02 . . . . . . . . . . 7068 1 832 . 1 1 83 83 LEU HA H 1 4.197 0.02 . . . . . . . . . . 7068 1 833 . 1 1 83 83 LEU HB2 H 1 1.490 0.02 . . . . . . . . . . 7068 1 834 . 1 1 83 83 LEU HB3 H 1 1.381 0.02 . . . . . . . . . . 7068 1 835 . 1 1 83 83 LEU HG H 1 1.449 0.02 . . . . . . . . . . 7068 1 836 . 1 1 83 83 LEU HD11 H 1 0.828 0.02 . . . . . . . . . . 7068 1 837 . 1 1 83 83 LEU HD12 H 1 0.828 0.02 . . . . . . . . . . 7068 1 838 . 1 1 83 83 LEU HD13 H 1 0.828 0.02 . . . . . . . . . . 7068 1 839 . 1 1 83 83 LEU HD21 H 1 0.777 0.02 . . . . . . . . . . 7068 1 840 . 1 1 83 83 LEU HD22 H 1 0.777 0.02 . . . . . . . . . . 7068 1 841 . 1 1 83 83 LEU HD23 H 1 0.777 0.02 . . . . . . . . . . 7068 1 842 . 1 1 83 83 LEU CA C 13 55.261 0.3 . . . . . . . . . . 7068 1 843 . 1 1 83 83 LEU CB C 13 42.492 0.3 . . . . . . . . . . 7068 1 844 . 1 1 83 83 LEU CG C 13 26.949 0.3 . . . . . . . . . . 7068 1 845 . 1 1 83 83 LEU CD1 C 13 24.966 0.3 . . . . . . . . . . 7068 1 846 . 1 1 83 83 LEU CD2 C 13 23.599 0.3 . . . . . . . . . . 7068 1 847 . 1 1 83 83 LEU N N 15 122.913 0.2 . . . . . . . . . . 7068 1 848 . 1 1 84 84 GLU H H 1 8.288 0.02 . . . . . . . . . . 7068 1 849 . 1 1 84 84 GLU HA H 1 4.079 0.02 . . . . . . . . . . 7068 1 850 . 1 1 84 84 GLU HB2 H 1 1.822 0.02 . . . . . . . . . . 7068 1 851 . 1 1 84 84 GLU HB3 H 1 1.776 0.02 . . . . . . . . . . 7068 1 852 . 1 1 84 84 GLU HG2 H 1 1.823 0.02 . . . . . . . . . . 7068 1 853 . 1 1 84 84 GLU HG3 H 1 1.722 0.02 . . . . . . . . . . 7068 1 854 . 1 1 84 84 GLU CA C 13 56.689 0.3 . . . . . . . . . . 7068 1 855 . 1 1 84 84 GLU CB C 13 30.487 0.3 . . . . . . . . . . 7068 1 856 . 1 1 84 84 GLU CG C 13 36.218 0.3 . . . . . . . . . . 7068 1 857 . 1 1 84 84 GLU N N 15 121.222 0.2 . . . . . . . . . . 7068 1 stop_ save_