data_6482 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6482 _Entry.Title ; The loss of stability of a naturally occurring ATP7A mutant is the cause of Menkes disease ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-02-02 _Entry.Accession_date 2005-02-08 _Entry.Last_release_date 2005-11-14 _Entry.Original_release_date 2005-11-14 _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 . . . 6482 2 I. Bertini . . . 6482 3 F. Cantini . . . 6482 4 M. Migliardi . . . 6482 5 A. Rosato . . . 6482 6 S. Wang . . . 6482 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6482 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 70 6482 '1H chemical shifts' 476 6482 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-11-14 2005-02-02 original author . 6482 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6480 'CU(I) FORM' 6482 BMRB 6481 'APO FORM' 6482 BMRB 6483 'APO FORM A69P MUTANT' 6482 PDB 1YJT 'BMRB Entry Tracking System' 6482 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6482 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16083905 _Citation.Full_citation . _Citation.Title ; An Atomic-level Investigation of the Disease-causing A629P Mutant of the Menkes Protein, ATP7A. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 352 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 409 _Citation.Page_last 417 _Citation.Year 2005 _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 . . . 6482 1 2 I. Bertini . . . 6482 1 3 F. Cantini . . . 6482 1 4 M. Migliardi . . . 6482 1 5 A. Rosato . . . 6482 1 6 S. Wang . . . 6482 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID copper(I) 6482 1 'metal homeostasis' 6482 1 metallochaperone 6482 1 'protein-protein interaction' 6482 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ATPase_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ATPase_1 _Assembly.Entry_ID 6482 _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 'other bound and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.6.3.4 _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 6482 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 . . . . . 6482 1 2 'COPPER (I) ION' 2 $CU1 . . . native . . . . . 6482 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 15 15 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . 6482 1 2 coordination single . 1 . 1 CYS 18 18 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . 6482 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 1YJT . . . . . . 6482 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 6482 1 'Copper-transporting ATPase 1(E.C.3.6.3.4)' system 6482 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ATPase_1 _Entity.Sf_category entity _Entity.Sf_framecode ATPase_1 _Entity.Entry_ID 6482 _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 ; MGDGVLELVVRGMTCASCVH KIESSLTKHRGILYCSVALA TNKAHIKYDPEIIGPRDIIH TIESLGFEPSLVKIE ; _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 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound and free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . PDB 1YJV . 'Solution Structure Of The Cu(I) Form Of The Sixth Soluble Domain Of Menkes Protein' . . . . . 100.00 75 98.67 98.67 3.95e-35 . . . . 6482 1 . . PDB 1YJU . 'Solution Structure Of The Apo Form Of The Sixth Soluble Domain Of Menkes Protein' . . . . . 100.00 75 98.67 98.67 3.95e-35 . . . . 6482 1 . . PDB 1YJT . 'Solution Structure Of The Cu(I) Form Of The Sixth Soluble Domain A69p Mutant Of Menkes Protein' . . . . . 100.00 75 100.00 100.00 7.09e-36 . . . . 6482 1 . . PDB 1YJR . 'Solution Structure Of The Apo Form Of The Sixth Soluble Domain A69p Mutant Of Menkes Protein' . . . . . 100.00 75 100.00 100.00 7.09e-36 . . . . 6482 1 . . BMRB 6483 . 'Copper-transporting ATPase 1' . . . . . 100.00 75 100.00 100.00 7.09e-36 . . . . 6482 1 . . BMRB 6481 . 'Copper-transporting ATPase 1' . . . . . 100.00 75 98.67 98.67 3.95e-35 . . . . 6482 1 . . BMRB 6480 . 'Copper-transporting ATPase 1(E.C.3.6.3.4)' . . . . . 100.00 75 98.67 98.67 3.95e-35 . . . . 6482 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 6482 1 'Copper-transporting ATPase 1' common 6482 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 6482 1 2 . GLY . 6482 1 3 . ASP . 6482 1 4 . GLY . 6482 1 5 . VAL . 6482 1 6 . LEU . 6482 1 7 . GLU . 6482 1 8 . LEU . 6482 1 9 . VAL . 6482 1 10 . VAL . 6482 1 11 . ARG . 6482 1 12 . GLY . 6482 1 13 . MET . 6482 1 14 . THR . 6482 1 15 . CYS . 6482 1 16 . ALA . 6482 1 17 . SER . 6482 1 18 . CYS . 6482 1 19 . VAL . 6482 1 20 . HIS . 6482 1 21 . LYS . 6482 1 22 . ILE . 6482 1 23 . GLU . 6482 1 24 . SER . 6482 1 25 . SER . 6482 1 26 . LEU . 6482 1 27 . THR . 6482 1 28 . LYS . 6482 1 29 . HIS . 6482 1 30 . ARG . 6482 1 31 . GLY . 6482 1 32 . ILE . 6482 1 33 . LEU . 6482 1 34 . TYR . 6482 1 35 . CYS . 6482 1 36 . SER . 6482 1 37 . VAL . 6482 1 38 . ALA . 6482 1 39 . LEU . 6482 1 40 . ALA . 6482 1 41 . THR . 6482 1 42 . ASN . 6482 1 43 . LYS . 6482 1 44 . ALA . 6482 1 45 . HIS . 6482 1 46 . ILE . 6482 1 47 . LYS . 6482 1 48 . TYR . 6482 1 49 . ASP . 6482 1 50 . PRO . 6482 1 51 . GLU . 6482 1 52 . ILE . 6482 1 53 . ILE . 6482 1 54 . GLY . 6482 1 55 . PRO . 6482 1 56 . ARG . 6482 1 57 . ASP . 6482 1 58 . ILE . 6482 1 59 . ILE . 6482 1 60 . HIS . 6482 1 61 . THR . 6482 1 62 . ILE . 6482 1 63 . GLU . 6482 1 64 . SER . 6482 1 65 . LEU . 6482 1 66 . GLY . 6482 1 67 . PHE . 6482 1 68 . GLU . 6482 1 69 . PRO . 6482 1 70 . SER . 6482 1 71 . LEU . 6482 1 72 . VAL . 6482 1 73 . LYS . 6482 1 74 . ILE . 6482 1 75 . GLU . 6482 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6482 1 . GLY 2 2 6482 1 . ASP 3 3 6482 1 . GLY 4 4 6482 1 . VAL 5 5 6482 1 . LEU 6 6 6482 1 . GLU 7 7 6482 1 . LEU 8 8 6482 1 . VAL 9 9 6482 1 . VAL 10 10 6482 1 . ARG 11 11 6482 1 . GLY 12 12 6482 1 . MET 13 13 6482 1 . THR 14 14 6482 1 . CYS 15 15 6482 1 . ALA 16 16 6482 1 . SER 17 17 6482 1 . CYS 18 18 6482 1 . VAL 19 19 6482 1 . HIS 20 20 6482 1 . LYS 21 21 6482 1 . ILE 22 22 6482 1 . GLU 23 23 6482 1 . SER 24 24 6482 1 . SER 25 25 6482 1 . LEU 26 26 6482 1 . THR 27 27 6482 1 . LYS 28 28 6482 1 . HIS 29 29 6482 1 . ARG 30 30 6482 1 . GLY 31 31 6482 1 . ILE 32 32 6482 1 . LEU 33 33 6482 1 . TYR 34 34 6482 1 . CYS 35 35 6482 1 . SER 36 36 6482 1 . VAL 37 37 6482 1 . ALA 38 38 6482 1 . LEU 39 39 6482 1 . ALA 40 40 6482 1 . THR 41 41 6482 1 . ASN 42 42 6482 1 . LYS 43 43 6482 1 . ALA 44 44 6482 1 . HIS 45 45 6482 1 . ILE 46 46 6482 1 . LYS 47 47 6482 1 . TYR 48 48 6482 1 . ASP 49 49 6482 1 . PRO 50 50 6482 1 . GLU 51 51 6482 1 . ILE 52 52 6482 1 . ILE 53 53 6482 1 . GLY 54 54 6482 1 . PRO 55 55 6482 1 . ARG 56 56 6482 1 . ASP 57 57 6482 1 . ILE 58 58 6482 1 . ILE 59 59 6482 1 . HIS 60 60 6482 1 . THR 61 61 6482 1 . ILE 62 62 6482 1 . GLU 63 63 6482 1 . SER 64 64 6482 1 . LEU 65 65 6482 1 . GLY 66 66 6482 1 . PHE 67 67 6482 1 . GLU 68 68 6482 1 . PRO 69 69 6482 1 . SER 70 70 6482 1 . LEU 71 71 6482 1 . VAL 72 72 6482 1 . LYS 73 73 6482 1 . ILE 74 74 6482 1 . GLU 75 75 6482 1 stop_ save_ save_CU1 _Entity.Sf_category entity _Entity.Sf_framecode CU1 _Entity.Entry_ID 6482 _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 . 6482 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 6482 _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 . . . . . . . . . . . . . . . . . . . . . 6482 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 6482 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6482 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 6482 _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 6482 CU1 [Cu+] SMILES CACTVS 3.341 6482 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 6482 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 6482 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6482 CU1 InChI=1S/Cu/q+1 InChI InChI 1.03 6482 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 6482 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 6482 CU1 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6482 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 . 6482 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6482 _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' [U-15N] . . 1 $ATPase_1 . . 0.8 . . mM . . . . 6482 1 2 DTT . . . . . . . 5 . . mM . . . . 6482 1 3 'phosphate buffer' . . . . . . . 100 . . mM . . . . 6482 1 4 H2O . . . . . . . 90 . . % . . . . 6482 1 5 D2O . . . . . . . 10 . . % . . . . 6482 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6482 _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; U-13C]' . . 1 $ATPase_1 . . 0.8 . . mM . . . . 6482 2 2 DTT . . . . . . . 5 . . mM . . . . 6482 2 3 'phosphate buffer' . . . . . . . 100 . . mM . . . . 6482 2 4 H2O . . . . . . . 90 . . % . . . . 6482 2 5 D2O . . . . . . . 10 . . % . . . . 6482 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6482 _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' . . . 1 $ATPase_1 . . 1.0 . . mM . . . . 6482 3 2 DTT . . . . . . . 5 . . mM . . . . 6482 3 3 'phosphate buffer' . . . . . . . 100 . . mM . . . . 6482 3 4 H2O . . . . . . . 90 . . % . . . . 6482 3 5 D2O . . . . . . . 10 . . % . . . . 6482 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 6482 _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 6482 1 pH 7 . pH 6482 1 pressure 1 . atm 6482 1 temperature 298 . K 6482 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6482 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6482 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 6482 _Software.ID 2 _Software.Name CARA _Software.Version 1.2 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6482 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6482 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6482 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6482 _Software.ID 4 _Software.Name AMBER _Software.Version 5.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6482 4 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 6482 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6482 _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 . 500 . . . 6482 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 6482 _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 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6482 1 2 CBCANH . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6482 1 3 CBCACONH . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6482 1 4 HNCO . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6482 1 5 HNCACO . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6482 1 6 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6482 1 7 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6482 1 8 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6482 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 6482 _NMR_spec_expt.ID 1 _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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6482 _NMR_spec_expt.ID 2 _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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6482 _NMR_spec_expt.ID 3 _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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6482 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCO _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 6482 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACO _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 6482 _NMR_spec_expt.ID 6 _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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6482 _NMR_spec_expt.ID 7 _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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6482 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 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 6482 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 Water protons . . . . ppm . . direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6482 1 N 15 Urea 'amide nitrogen' . . . . ppm . . direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6482 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 6482 _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 . 6482 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 ASP H H 1 8.214 0.02 . . . . . . . . . . 6482 1 2 . 1 1 3 3 ASP N N 15 119.106 0.2 . . . . . . . . . . 6482 1 3 . 1 1 3 3 ASP HB2 H 1 2.495 0.02 . . . . . . . . . . 6482 1 4 . 1 1 3 3 ASP HA H 1 4.525 0.02 . . . . . . . . . . 6482 1 5 . 1 1 4 4 GLY H H 1 8.148 0.02 . . . . . . . . . . 6482 1 6 . 1 1 4 4 GLY HA2 H 1 2.797 0.02 . . . . . . . . . . 6482 1 7 . 1 1 4 4 GLY HA3 H 1 3.282 0.02 . . . . . . . . . . 6482 1 8 . 1 1 4 4 GLY N N 15 108.307 0.2 . . . . . . . . . . 6482 1 9 . 1 1 5 5 VAL H H 1 7.955 0.02 . . . . . . . . . . 6482 1 10 . 1 1 5 5 VAL HA H 1 4.840 0.02 . . . . . . . . . . 6482 1 11 . 1 1 5 5 VAL HB H 1 1.833 0.02 . . . . . . . . . . 6482 1 12 . 1 1 5 5 VAL HG11 H 1 0.774 0.005 . . . . . . . . . . 6482 1 13 . 1 1 5 5 VAL HG12 H 1 0.774 0.005 . . . . . . . . . . 6482 1 14 . 1 1 5 5 VAL HG13 H 1 0.774 0.005 . . . . . . . . . . 6482 1 15 . 1 1 5 5 VAL HG21 H 1 0.744 0.016 . . . . . . . . . . 6482 1 16 . 1 1 5 5 VAL HG22 H 1 0.744 0.016 . . . . . . . . . . 6482 1 17 . 1 1 5 5 VAL HG23 H 1 0.744 0.016 . . . . . . . . . . 6482 1 18 . 1 1 5 5 VAL N N 15 121.210 0.2 . . . . . . . . . . 6482 1 19 . 1 1 6 6 LEU H H 1 9.358 0.02 . . . . . . . . . . 6482 1 20 . 1 1 6 6 LEU HA H 1 4.922 0.02 . . . . . . . . . . 6482 1 21 . 1 1 6 6 LEU HB2 H 1 1.594 0.02 . . . . . . . . . . 6482 1 22 . 1 1 6 6 LEU HB3 H 1 1.351 0.02 . . . . . . . . . . 6482 1 23 . 1 1 6 6 LEU HG H 1 0.807 0.02 . . . . . . . . . . 6482 1 24 . 1 1 6 6 LEU HD11 H 1 0.637 0.02 . . . . . . . . . . 6482 1 25 . 1 1 6 6 LEU HD12 H 1 0.637 0.02 . . . . . . . . . . 6482 1 26 . 1 1 6 6 LEU HD13 H 1 0.637 0.02 . . . . . . . . . . 6482 1 27 . 1 1 6 6 LEU HD21 H 1 0.617 0.02 . . . . . . . . . . 6482 1 28 . 1 1 6 6 LEU HD22 H 1 0.617 0.02 . . . . . . . . . . 6482 1 29 . 1 1 6 6 LEU HD23 H 1 0.617 0.02 . . . . . . . . . . 6482 1 30 . 1 1 6 6 LEU N N 15 129.285 0.027 . . . . . . . . . . 6482 1 31 . 1 1 7 7 GLU H H 1 8.553 0.02 . . . . . . . . . . 6482 1 32 . 1 1 7 7 GLU HA H 1 5.261 0.02 . . . . . . . . . . 6482 1 33 . 1 1 7 7 GLU HB2 H 1 1.868 0.02 . . . . . . . . . . 6482 1 34 . 1 1 7 7 GLU HG2 H 1 1.987 0.02 . . . . . . . . . . 6482 1 35 . 1 1 7 7 GLU HG3 H 1 2.103 0.02 . . . . . . . . . . 6482 1 36 . 1 1 7 7 GLU N N 15 125.127 0.2 . . . . . . . . . . 6482 1 37 . 1 1 8 8 LEU H H 1 8.585 0.02 . . . . . . . . . . 6482 1 38 . 1 1 8 8 LEU HA H 1 5.160 0.02 . . . . . . . . . . 6482 1 39 . 1 1 8 8 LEU HB2 H 1 1.312 0.02 . . . . . . . . . . 6482 1 40 . 1 1 8 8 LEU HG H 1 0.794 0.007 . . . . . . . . . . 6482 1 41 . 1 1 8 8 LEU HD11 H 1 0.648 0.02 . . . . . . . . . . 6482 1 42 . 1 1 8 8 LEU HD12 H 1 0.648 0.02 . . . . . . . . . . 6482 1 43 . 1 1 8 8 LEU HD13 H 1 0.648 0.02 . . . . . . . . . . 6482 1 44 . 1 1 8 8 LEU HD21 H 1 0.507 0.02 . . . . . . . . . . 6482 1 45 . 1 1 8 8 LEU HD22 H 1 0.507 0.02 . . . . . . . . . . 6482 1 46 . 1 1 8 8 LEU HD23 H 1 0.507 0.02 . . . . . . . . . . 6482 1 47 . 1 1 8 8 LEU N N 15 121.096 0.2 . . . . . . . . . . 6482 1 48 . 1 1 9 9 VAL H H 1 8.774 0.02 . . . . . . . . . . 6482 1 49 . 1 1 9 9 VAL HA H 1 4.570 0.02 . . . . . . . . . . 6482 1 50 . 1 1 9 9 VAL HB H 1 1.846 0.02 . . . . . . . . . . 6482 1 51 . 1 1 9 9 VAL HG11 H 1 0.854 0.014 . . . . . . . . . . 6482 1 52 . 1 1 9 9 VAL HG12 H 1 0.854 0.014 . . . . . . . . . . 6482 1 53 . 1 1 9 9 VAL HG13 H 1 0.854 0.014 . . . . . . . . . . 6482 1 54 . 1 1 9 9 VAL HG21 H 1 0.822 0.004 . . . . . . . . . . 6482 1 55 . 1 1 9 9 VAL HG22 H 1 0.822 0.004 . . . . . . . . . . 6482 1 56 . 1 1 9 9 VAL HG23 H 1 0.822 0.004 . . . . . . . . . . 6482 1 57 . 1 1 9 9 VAL N N 15 121.951 0.2 . . . . . . . . . . 6482 1 58 . 1 1 10 10 VAL H H 1 8.831 0.02 . . . . . . . . . . 6482 1 59 . 1 1 10 10 VAL HA H 1 4.111 0.02 . . . . . . . . . . 6482 1 60 . 1 1 10 10 VAL HB H 1 1.626 0.02 . . . . . . . . . . 6482 1 61 . 1 1 10 10 VAL HG11 H 1 0.438 0.02 . . . . . . . . . . 6482 1 62 . 1 1 10 10 VAL HG12 H 1 0.438 0.02 . . . . . . . . . . 6482 1 63 . 1 1 10 10 VAL HG13 H 1 0.438 0.02 . . . . . . . . . . 6482 1 64 . 1 1 10 10 VAL HG21 H 1 0.516 0.02 . . . . . . . . . . 6482 1 65 . 1 1 10 10 VAL HG22 H 1 0.516 0.02 . . . . . . . . . . 6482 1 66 . 1 1 10 10 VAL HG23 H 1 0.516 0.02 . . . . . . . . . . 6482 1 67 . 1 1 10 10 VAL N N 15 126.465 0.2 . . . . . . . . . . 6482 1 68 . 1 1 11 11 ARG H H 1 8.161 0.02 . . . . . . . . . . 6482 1 69 . 1 1 11 11 ARG HA H 1 4.544 0.02 . . . . . . . . . . 6482 1 70 . 1 1 11 11 ARG HB2 H 1 1.911 0.02 . . . . . . . . . . 6482 1 71 . 1 1 11 11 ARG HG2 H 1 1.684 0.007 . . . . . . . . . . 6482 1 72 . 1 1 11 11 ARG HG3 H 1 1.556 0.02 . . . . . . . . . . 6482 1 73 . 1 1 11 11 ARG N N 15 125.722 0.004 . . . . . . . . . . 6482 1 74 . 1 1 11 11 ARG HD2 H 1 3.109 0.02 . . . . . . . . . . 6482 1 75 . 1 1 12 12 GLY H H 1 8.462 0.02 . . . . . . . . . . 6482 1 76 . 1 1 12 12 GLY HA2 H 1 3.619 0.02 . . . . . . . . . . 6482 1 77 . 1 1 12 12 GLY N N 15 108.657 0.2 . . . . . . . . . . 6482 1 78 . 1 1 13 13 MET H H 1 8.713 0.02 . . . . . . . . . . 6482 1 79 . 1 1 13 13 MET HA H 1 4.968 0.002 . . . . . . . . . . 6482 1 80 . 1 1 13 13 MET HG3 H 1 1.976 0.02 . . . . . . . . . . 6482 1 81 . 1 1 13 13 MET HE1 H 1 1.727 0.02 . . . . . . . . . . 6482 1 82 . 1 1 13 13 MET HE2 H 1 1.727 0.02 . . . . . . . . . . 6482 1 83 . 1 1 13 13 MET HE3 H 1 1.727 0.02 . . . . . . . . . . 6482 1 84 . 1 1 13 13 MET N N 15 119.604 0.013 . . . . . . . . . . 6482 1 85 . 1 1 13 13 MET HG2 H 1 2.290 0.02 . . . . . . . . . . 6482 1 86 . 1 1 13 13 MET HB3 H 1 1.259 0.02 . . . . . . . . . . 6482 1 87 . 1 1 13 13 MET HB2 H 1 1.427 0.02 . . . . . . . . . . 6482 1 88 . 1 1 14 14 THR H H 1 9.328 0.02 . . . . . . . . . . 6482 1 89 . 1 1 14 14 THR HA H 1 4.573 0.02 . . . . . . . . . . 6482 1 90 . 1 1 14 14 THR HB H 1 4.397 0.005 . . . . . . . . . . 6482 1 91 . 1 1 14 14 THR HG21 H 1 1.069 0.02 . . . . . . . . . . 6482 1 92 . 1 1 14 14 THR HG22 H 1 1.069 0.02 . . . . . . . . . . 6482 1 93 . 1 1 14 14 THR HG23 H 1 1.069 0.02 . . . . . . . . . . 6482 1 94 . 1 1 14 14 THR N N 15 114.368 0.2 . . . . . . . . . . 6482 1 95 . 1 1 15 15 CYS H H 1 7.989 0.02 . . . . . . . . . . 6482 1 96 . 1 1 15 15 CYS HA H 1 4.868 0.02 . . . . . . . . . . 6482 1 97 . 1 1 15 15 CYS HB2 H 1 3.327 0.009 . . . . . . . . . . 6482 1 98 . 1 1 15 15 CYS HB3 H 1 3.149 0.012 . . . . . . . . . . 6482 1 99 . 1 1 15 15 CYS N N 15 117.019 0.2 . . . . . . . . . . 6482 1 100 . 1 1 16 16 ALA HA H 1 4.026 0.02 . . . . . . . . . . 6482 1 101 . 1 1 16 16 ALA HB1 H 1 1.428 0.004 . . . . . . . . . . 6482 1 102 . 1 1 16 16 ALA HB2 H 1 1.428 0.004 . . . . . . . . . . 6482 1 103 . 1 1 16 16 ALA HB3 H 1 1.428 0.004 . . . . . . . . . . 6482 1 104 . 1 1 17 17 SER H H 1 9.360 0.002 . . . . . . . . . . 6482 1 105 . 1 1 17 17 SER N N 15 117.964 0.2 . . . . . . . . . . 6482 1 106 . 1 1 17 17 SER HA H 1 4.362 0.02 . . . . . . . . . . 6482 1 107 . 1 1 17 17 SER HB2 H 1 4.055 0.02 . . . . . . . . . . 6482 1 108 . 1 1 17 17 SER HB3 H 1 3.949 0.02 . . . . . . . . . . 6482 1 109 . 1 1 18 18 CYS H H 1 8.220 0.001 . . . . . . . . . . 6482 1 110 . 1 1 18 18 CYS N N 15 126.089 0.001 . . . . . . . . . . 6482 1 111 . 1 1 18 18 CYS HA H 1 3.938 0.011 . . . . . . . . . . 6482 1 112 . 1 1 18 18 CYS HB2 H 1 3.279 0.02 . . . . . . . . . . 6482 1 113 . 1 1 18 18 CYS HB3 H 1 2.663 0.02 . . . . . . . . . . 6482 1 114 . 1 1 19 19 VAL H H 1 6.422 0.02 . . . . . . . . . . 6482 1 115 . 1 1 19 19 VAL HA H 1 3.086 0.02 . . . . . . . . . . 6482 1 116 . 1 1 19 19 VAL HB H 1 2.139 0.02 . . . . . . . . . . 6482 1 117 . 1 1 19 19 VAL HG11 H 1 0.865 0.02 . . . . . . . . . . 6482 1 118 . 1 1 19 19 VAL HG12 H 1 0.865 0.02 . . . . . . . . . . 6482 1 119 . 1 1 19 19 VAL HG13 H 1 0.865 0.02 . . . . . . . . . . 6482 1 120 . 1 1 19 19 VAL HG21 H 1 0.787 0.02 . . . . . . . . . . 6482 1 121 . 1 1 19 19 VAL HG22 H 1 0.787 0.02 . . . . . . . . . . 6482 1 122 . 1 1 19 19 VAL HG23 H 1 0.787 0.02 . . . . . . . . . . 6482 1 123 . 1 1 19 19 VAL N N 15 117.251 0.037 . . . . . . . . . . 6482 1 124 . 1 1 20 20 HIS H H 1 7.663 0.02 . . . . . . . . . . 6482 1 125 . 1 1 20 20 HIS HA H 1 4.373 0.02 . . . . . . . . . . 6482 1 126 . 1 1 20 20 HIS HB2 H 1 3.165 0.020 . . . . . . . . . . 6482 1 127 . 1 1 20 20 HIS HD2 H 1 7.028 0.02 . . . . . . . . . . 6482 1 128 . 1 1 20 20 HIS N N 15 116.321 0.044 . . . . . . . . . . 6482 1 129 . 1 1 20 20 HIS HE1 H 1 7.903 0.02 . . . . . . . . . . 6482 1 130 . 1 1 20 20 HIS HB3 H 1 3.198 0.02 . . . . . . . . . . 6482 1 131 . 1 1 21 21 LYS H H 1 8.182 0.02 . . . . . . . . . . 6482 1 132 . 1 1 21 21 LYS HA H 1 3.881 0.02 . . . . . . . . . . 6482 1 133 . 1 1 21 21 LYS HB2 H 1 2.040 0.02 . . . . . . . . . . 6482 1 134 . 1 1 21 21 LYS HG2 H 1 1.594 0.02 . . . . . . . . . . 6482 1 135 . 1 1 21 21 LYS HG3 H 1 1.466 0.02 . . . . . . . . . . 6482 1 136 . 1 1 21 21 LYS HD2 H 1 1.802 0.02 . . . . . . . . . . 6482 1 137 . 1 1 21 21 LYS HE2 H 1 2.979 0.02 . . . . . . . . . . 6482 1 138 . 1 1 21 21 LYS N N 15 121.287 0.2 . . . . . . . . . . 6482 1 139 . 1 1 21 21 LYS HB3 H 1 2.107 0.02 . . . . . . . . . . 6482 1 140 . 1 1 22 22 ILE H H 1 7.562 0.004 . . . . . . . . . . 6482 1 141 . 1 1 22 22 ILE HA H 1 3.384 0.02 . . . . . . . . . . 6482 1 142 . 1 1 22 22 ILE HB H 1 1.492 0.008 . . . . . . . . . . 6482 1 143 . 1 1 22 22 ILE HG21 H 1 0.303 0.02 . . . . . . . . . . 6482 1 144 . 1 1 22 22 ILE HG22 H 1 0.303 0.02 . . . . . . . . . . 6482 1 145 . 1 1 22 22 ILE HG23 H 1 0.303 0.02 . . . . . . . . . . 6482 1 146 . 1 1 22 22 ILE HG12 H 1 0.464 0.02 . . . . . . . . . . 6482 1 147 . 1 1 22 22 ILE HG13 H 1 1.555 0.02 . . . . . . . . . . 6482 1 148 . 1 1 22 22 ILE HD11 H 1 -0.099 0.003 . . . . . . . . . . 6482 1 149 . 1 1 22 22 ILE HD12 H 1 -0.099 0.003 . . . . . . . . . . 6482 1 150 . 1 1 22 22 ILE HD13 H 1 -0.099 0.003 . . . . . . . . . . 6482 1 151 . 1 1 22 22 ILE N N 15 118.469 0.010 . . . . . . . . . . 6482 1 152 . 1 1 23 23 GLU H H 1 8.497 0.02 . . . . . . . . . . 6482 1 153 . 1 1 23 23 GLU HA H 1 3.693 0.003 . . . . . . . . . . 6482 1 154 . 1 1 23 23 GLU HB2 H 1 1.918 0.005 . . . . . . . . . . 6482 1 155 . 1 1 23 23 GLU HB3 H 1 1.844 0.02 . . . . . . . . . . 6482 1 156 . 1 1 23 23 GLU HG2 H 1 2.399 0.008 . . . . . . . . . . 6482 1 157 . 1 1 23 23 GLU N N 15 117.517 0.008 . . . . . . . . . . 6482 1 158 . 1 1 24 24 SER H H 1 8.562 0.02 . . . . . . . . . . 6482 1 159 . 1 1 24 24 SER HA H 1 3.951 0.02 . . . . . . . . . . 6482 1 160 . 1 1 24 24 SER HB2 H 1 3.654 0.02 . . . . . . . . . . 6482 1 161 . 1 1 24 24 SER HB3 H 1 3.575 0.02 . . . . . . . . . . 6482 1 162 . 1 1 24 24 SER N N 15 113.278 0.021 . . . . . . . . . . 6482 1 163 . 1 1 25 25 SER H H 1 7.296 0.001 . . . . . . . . . . 6482 1 164 . 1 1 25 25 SER HA H 1 4.187 0.02 . . . . . . . . . . 6482 1 165 . 1 1 25 25 SER HB2 H 1 3.883 0.02 . . . . . . . . . . 6482 1 166 . 1 1 25 25 SER HB3 H 1 3.718 0.02 . . . . . . . . . . 6482 1 167 . 1 1 25 25 SER N N 15 115.431 0.006 . . . . . . . . . . 6482 1 168 . 1 1 26 26 LEU H H 1 8.187 0.02 . . . . . . . . . . 6482 1 169 . 1 1 26 26 LEU HA H 1 4.028 0.02 . . . . . . . . . . 6482 1 170 . 1 1 26 26 LEU HB2 H 1 1.908 0.02 . . . . . . . . . . 6482 1 171 . 1 1 26 26 LEU HB3 H 1 1.637 0.003 . . . . . . . . . . 6482 1 172 . 1 1 26 26 LEU HG H 1 1.233 0.006 . . . . . . . . . . 6482 1 173 . 1 1 26 26 LEU HD11 H 1 0.623 0.005 . . . . . . . . . . 6482 1 174 . 1 1 26 26 LEU HD12 H 1 0.623 0.005 . . . . . . . . . . 6482 1 175 . 1 1 26 26 LEU HD13 H 1 0.623 0.005 . . . . . . . . . . 6482 1 176 . 1 1 26 26 LEU HD21 H 1 0.592 0.02 . . . . . . . . . . 6482 1 177 . 1 1 26 26 LEU HD22 H 1 0.592 0.02 . . . . . . . . . . 6482 1 178 . 1 1 26 26 LEU HD23 H 1 0.592 0.02 . . . . . . . . . . 6482 1 179 . 1 1 26 26 LEU N N 15 119.911 0.005 . . . . . . . . . . 6482 1 180 . 1 1 27 27 THR H H 1 7.729 0.001 . . . . . . . . . . 6482 1 181 . 1 1 27 27 THR HA H 1 3.840 0.02 . . . . . . . . . . 6482 1 182 . 1 1 27 27 THR HB H 1 4.254 0.02 . . . . . . . . . . 6482 1 183 . 1 1 27 27 THR HG21 H 1 1.183 0.02 . . . . . . . . . . 6482 1 184 . 1 1 27 27 THR HG22 H 1 1.183 0.02 . . . . . . . . . . 6482 1 185 . 1 1 27 27 THR HG23 H 1 1.183 0.02 . . . . . . . . . . 6482 1 186 . 1 1 27 27 THR N N 15 107.529 0.006 . . . . . . . . . . 6482 1 187 . 1 1 28 28 LYS H H 1 6.858 0.02 . . . . . . . . . . 6482 1 188 . 1 1 28 28 LYS HA H 1 4.210 0.02 . . . . . . . . . . 6482 1 189 . 1 1 28 28 LYS HB2 H 1 1.830 0.02 . . . . . . . . . . 6482 1 190 . 1 1 28 28 LYS HB3 H 1 1.703 0.02 . . . . . . . . . . 6482 1 191 . 1 1 28 28 LYS HG2 H 1 1.504 0.02 . . . . . . . . . . 6482 1 192 . 1 1 28 28 LYS HG3 H 1 1.390 0.02 . . . . . . . . . . 6482 1 193 . 1 1 28 28 LYS HD2 H 1 1.599 0.02 . . . . . . . . . . 6482 1 194 . 1 1 28 28 LYS N N 15 117.174 0.2 . . . . . . . . . . 6482 1 195 . 1 1 29 29 HIS H H 1 7.673 0.02 . . . . . . . . . . 6482 1 196 . 1 1 29 29 HIS N N 15 121.187 0.2 . . . . . . . . . . 6482 1 197 . 1 1 29 29 HIS HA H 1 4.312 0.003 . . . . . . . . . . 6482 1 198 . 1 1 29 29 HIS HB2 H 1 3.105 0.02 . . . . . . . . . . 6482 1 199 . 1 1 29 29 HIS HB3 H 1 2.995 0.02 . . . . . . . . . . 6482 1 200 . 1 1 29 29 HIS HD2 H 1 7.056 0.02 . . . . . . . . . . 6482 1 201 . 1 1 30 30 ARG H H 1 8.526 0.02 . . . . . . . . . . 6482 1 202 . 1 1 30 30 ARG N N 15 127.378 0.2 . . . . . . . . . . 6482 1 203 . 1 1 30 30 ARG HA H 1 4.024 0.02 . . . . . . . . . . 6482 1 204 . 1 1 31 31 GLY H H 1 9.289 0.02 . . . . . . . . . . 6482 1 205 . 1 1 31 31 GLY N N 15 110.503 0.2 . . . . . . . . . . 6482 1 206 . 1 1 31 31 GLY HA2 H 1 4.043 0.02 . . . . . . . . . . 6482 1 207 . 1 1 31 31 GLY HA3 H 1 3.637 0.02 . . . . . . . . . . 6482 1 208 . 1 1 32 32 ILE H H 1 7.625 0.02 . . . . . . . . . . 6482 1 209 . 1 1 32 32 ILE HA H 1 4.168 0.02 . . . . . . . . . . 6482 1 210 . 1 1 32 32 ILE HB H 1 2.417 0.008 . . . . . . . . . . 6482 1 211 . 1 1 32 32 ILE HG13 H 1 1.138 0.02 . . . . . . . . . . 6482 1 212 . 1 1 32 32 ILE HG12 H 1 1.516 0.02 . . . . . . . . . . 6482 1 213 . 1 1 32 32 ILE HG21 H 1 0.699 0.007 . . . . . . . . . . 6482 1 214 . 1 1 32 32 ILE HG22 H 1 0.699 0.007 . . . . . . . . . . 6482 1 215 . 1 1 32 32 ILE HG23 H 1 0.699 0.007 . . . . . . . . . . 6482 1 216 . 1 1 32 32 ILE HD11 H 1 0.587 0.002 . . . . . . . . . . 6482 1 217 . 1 1 32 32 ILE HD12 H 1 0.587 0.002 . . . . . . . . . . 6482 1 218 . 1 1 32 32 ILE HD13 H 1 0.587 0.002 . . . . . . . . . . 6482 1 219 . 1 1 32 32 ILE N N 15 119.442 0.037 . . . . . . . . . . 6482 1 220 . 1 1 33 33 LEU H H 1 8.800 0.02 . . . . . . . . . . 6482 1 221 . 1 1 33 33 LEU HA H 1 4.371 0.02 . . . . . . . . . . 6482 1 222 . 1 1 33 33 LEU HB3 H 1 1.508 0.02 . . . . . . . . . . 6482 1 223 . 1 1 33 33 LEU HG H 1 1.227 0.02 . . . . . . . . . . 6482 1 224 . 1 1 33 33 LEU HD11 H 1 0.758 0.014 . . . . . . . . . . 6482 1 225 . 1 1 33 33 LEU HD12 H 1 0.758 0.014 . . . . . . . . . . 6482 1 226 . 1 1 33 33 LEU HD13 H 1 0.758 0.014 . . . . . . . . . . 6482 1 227 . 1 1 33 33 LEU HD21 H 1 0.708 0.02 . . . . . . . . . . 6482 1 228 . 1 1 33 33 LEU HD22 H 1 0.708 0.02 . . . . . . . . . . 6482 1 229 . 1 1 33 33 LEU HD23 H 1 0.708 0.02 . . . . . . . . . . 6482 1 230 . 1 1 33 33 LEU N N 15 128.566 0.2 . . . . . . . . . . 6482 1 231 . 1 1 34 34 TYR H H 1 7.768 0.02 . . . . . . . . . . 6482 1 232 . 1 1 34 34 TYR HA H 1 4.534 0.02 . . . . . . . . . . 6482 1 233 . 1 1 34 34 TYR HB2 H 1 2.439 0.02 . . . . . . . . . . 6482 1 234 . 1 1 34 34 TYR HD1 H 1 6.951 0.012 . . . . . . . . . . 6482 1 235 . 1 1 34 34 TYR HE1 H 1 6.710 0.02 . . . . . . . . . . 6482 1 236 . 1 1 34 34 TYR N N 15 117.831 0.2 . . . . . . . . . . 6482 1 237 . 1 1 34 34 TYR HB3 H 1 3.226 0.005 . . . . . . . . . . 6482 1 238 . 1 1 35 35 CYS H H 1 8.157 0.02 . . . . . . . . . . 6482 1 239 . 1 1 35 35 CYS N N 15 125.308 0.2 . . . . . . . . . . 6482 1 240 . 1 1 35 35 CYS HA H 1 4.947 0.02 . . . . . . . . . . 6482 1 241 . 1 1 35 35 CYS HB3 H 1 2.326 0.02 . . . . . . . . . . 6482 1 242 . 1 1 35 35 CYS HB2 H 1 2.511 0.02 . . . . . . . . . . 6482 1 243 . 1 1 35 35 CYS HG H 1 0.966 0.02 . . . . . . . . . . 6482 1 244 . 1 1 36 36 SER H H 1 8.577 0.02 . . . . . . . . . . 6482 1 245 . 1 1 36 36 SER HA H 1 4.765 0.02 . . . . . . . . . . 6482 1 246 . 1 1 36 36 SER HB2 H 1 3.612 0.02 . . . . . . . . . . 6482 1 247 . 1 1 36 36 SER N N 15 121.835 0.2 . . . . . . . . . . 6482 1 248 . 1 1 37 37 VAL H H 1 9.464 0.02 . . . . . . . . . . 6482 1 249 . 1 1 37 37 VAL HA H 1 4.589 0.028 . . . . . . . . . . 6482 1 250 . 1 1 37 37 VAL HB H 1 1.892 0.02 . . . . . . . . . . 6482 1 251 . 1 1 37 37 VAL HG11 H 1 0.562 0.010 . . . . . . . . . . 6482 1 252 . 1 1 37 37 VAL HG12 H 1 0.562 0.010 . . . . . . . . . . 6482 1 253 . 1 1 37 37 VAL HG13 H 1 0.562 0.010 . . . . . . . . . . 6482 1 254 . 1 1 37 37 VAL HG21 H 1 0.614 0.008 . . . . . . . . . . 6482 1 255 . 1 1 37 37 VAL HG22 H 1 0.614 0.008 . . . . . . . . . . 6482 1 256 . 1 1 37 37 VAL HG23 H 1 0.614 0.008 . . . . . . . . . . 6482 1 257 . 1 1 37 37 VAL N N 15 129.125 0.2 . . . . . . . . . . 6482 1 258 . 1 1 38 38 ALA H H 1 8.474 0.02 . . . . . . . . . . 6482 1 259 . 1 1 38 38 ALA HA H 1 4.609 0.02 . . . . . . . . . . 6482 1 260 . 1 1 38 38 ALA HB1 H 1 1.323 0.02 . . . . . . . . . . 6482 1 261 . 1 1 38 38 ALA HB2 H 1 1.323 0.02 . . . . . . . . . . 6482 1 262 . 1 1 38 38 ALA HB3 H 1 1.323 0.02 . . . . . . . . . . 6482 1 263 . 1 1 38 38 ALA N N 15 129.732 0.2 . . . . . . . . . . 6482 1 264 . 1 1 39 39 LEU H H 1 8.606 0.02 . . . . . . . . . . 6482 1 265 . 1 1 39 39 LEU HA H 1 3.754 0.02 . . . . . . . . . . 6482 1 266 . 1 1 39 39 LEU HB2 H 1 1.582 0.005 . . . . . . . . . . 6482 1 267 . 1 1 39 39 LEU HG H 1 1.355 0.02 . . . . . . . . . . 6482 1 268 . 1 1 39 39 LEU HD21 H 1 0.855 0.02 . . . . . . . . . . 6482 1 269 . 1 1 39 39 LEU HD22 H 1 0.855 0.02 . . . . . . . . . . 6482 1 270 . 1 1 39 39 LEU HD23 H 1 0.855 0.02 . . . . . . . . . . 6482 1 271 . 1 1 39 39 LEU HD11 H 1 0.601 0.004 . . . . . . . . . . 6482 1 272 . 1 1 39 39 LEU HD12 H 1 0.601 0.004 . . . . . . . . . . 6482 1 273 . 1 1 39 39 LEU HD13 H 1 0.601 0.004 . . . . . . . . . . 6482 1 274 . 1 1 39 39 LEU N N 15 125.263 0.2 . . . . . . . . . . 6482 1 275 . 1 1 40 40 ALA H H 1 8.542 0.02 . . . . . . . . . . 6482 1 276 . 1 1 40 40 ALA HA H 1 3.953 0.02 . . . . . . . . . . 6482 1 277 . 1 1 40 40 ALA HB1 H 1 1.339 0.02 . . . . . . . . . . 6482 1 278 . 1 1 40 40 ALA HB2 H 1 1.339 0.02 . . . . . . . . . . 6482 1 279 . 1 1 40 40 ALA HB3 H 1 1.339 0.02 . . . . . . . . . . 6482 1 280 . 1 1 40 40 ALA N N 15 116.222 0.2 . . . . . . . . . . 6482 1 281 . 1 1 41 41 THR H H 1 6.676 0.02 . . . . . . . . . . 6482 1 282 . 1 1 41 41 THR HA H 1 4.266 0.02 . . . . . . . . . . 6482 1 283 . 1 1 41 41 THR HB H 1 3.753 0.02 . . . . . . . . . . 6482 1 284 . 1 1 41 41 THR HG21 H 1 1.034 0.02 . . . . . . . . . . 6482 1 285 . 1 1 41 41 THR HG22 H 1 1.034 0.02 . . . . . . . . . . 6482 1 286 . 1 1 41 41 THR HG23 H 1 1.034 0.02 . . . . . . . . . . 6482 1 287 . 1 1 41 41 THR N N 15 100.580 0.013 . . . . . . . . . . 6482 1 288 . 1 1 42 42 ASN H H 1 7.744 0.02 . . . . . . . . . . 6482 1 289 . 1 1 42 42 ASN HA H 1 3.944 0.02 . . . . . . . . . . 6482 1 290 . 1 1 42 42 ASN HB2 H 1 3.044 0.02 . . . . . . . . . . 6482 1 291 . 1 1 42 42 ASN HB3 H 1 3.111 0.02 . . . . . . . . . . 6482 1 292 . 1 1 42 42 ASN HD21 H 1 7.132 0.02 . . . . . . . . . . 6482 1 293 . 1 1 42 42 ASN HD22 H 1 6.763 0.02 . . . . . . . . . . 6482 1 294 . 1 1 42 42 ASN N N 15 115.645 0.2 . . . . . . . . . . 6482 1 295 . 1 1 42 42 ASN ND2 N 15 112.369 0.2 . . . . . . . . . . 6482 1 296 . 1 1 43 43 LYS H H 1 7.499 0.02 . . . . . . . . . . 6482 1 297 . 1 1 43 43 LYS HA H 1 5.119 0.02 . . . . . . . . . . 6482 1 298 . 1 1 43 43 LYS HB2 H 1 1.561 0.006 . . . . . . . . . . 6482 1 299 . 1 1 43 43 LYS HB3 H 1 1.524 0.02 . . . . . . . . . . 6482 1 300 . 1 1 43 43 LYS HG2 H 1 1.172 0.02 . . . . . . . . . . 6482 1 301 . 1 1 43 43 LYS HD2 H 1 1.419 0.02 . . . . . . . . . . 6482 1 302 . 1 1 43 43 LYS HE2 H 1 2.789 0.02 . . . . . . . . . . 6482 1 303 . 1 1 43 43 LYS N N 15 115.876 0.2 . . . . . . . . . . 6482 1 304 . 1 1 44 44 ALA H H 1 9.082 0.02 . . . . . . . . . . 6482 1 305 . 1 1 44 44 ALA HA H 1 5.175 0.016 . . . . . . . . . . 6482 1 306 . 1 1 44 44 ALA HB1 H 1 0.935 0.02 . . . . . . . . . . 6482 1 307 . 1 1 44 44 ALA HB2 H 1 0.935 0.02 . . . . . . . . . . 6482 1 308 . 1 1 44 44 ALA HB3 H 1 0.935 0.02 . . . . . . . . . . 6482 1 309 . 1 1 44 44 ALA N N 15 123.811 0.2 . . . . . . . . . . 6482 1 310 . 1 1 45 45 HIS H H 1 8.982 0.02 . . . . . . . . . . 6482 1 311 . 1 1 45 45 HIS HA H 1 5.012 0.02 . . . . . . . . . . 6482 1 312 . 1 1 45 45 HIS HB2 H 1 3.245 0.02 . . . . . . . . . . 6482 1 313 . 1 1 45 45 HIS HB3 H 1 3.028 0.02 . . . . . . . . . . 6482 1 314 . 1 1 45 45 HIS HD2 H 1 6.754 0.02 . . . . . . . . . . 6482 1 315 . 1 1 45 45 HIS N N 15 122.903 0.2 . . . . . . . . . . 6482 1 316 . 1 1 45 45 HIS HE1 H 1 7.620 0.02 . . . . . . . . . . 6482 1 317 . 1 1 46 46 ILE H H 1 8.778 0.02 . . . . . . . . . . 6482 1 318 . 1 1 46 46 ILE HA H 1 4.904 0.02 . . . . . . . . . . 6482 1 319 . 1 1 46 46 ILE HB H 1 1.679 0.02 . . . . . . . . . . 6482 1 320 . 1 1 46 46 ILE HG21 H 1 0.621 0.02 . . . . . . . . . . 6482 1 321 . 1 1 46 46 ILE HG22 H 1 0.621 0.02 . . . . . . . . . . 6482 1 322 . 1 1 46 46 ILE HG23 H 1 0.621 0.02 . . . . . . . . . . 6482 1 323 . 1 1 46 46 ILE HG12 H 1 0.879 0.02 . . . . . . . . . . 6482 1 324 . 1 1 46 46 ILE HD11 H 1 0.501 0.02 . . . . . . . . . . 6482 1 325 . 1 1 46 46 ILE HD12 H 1 0.501 0.02 . . . . . . . . . . 6482 1 326 . 1 1 46 46 ILE HD13 H 1 0.501 0.02 . . . . . . . . . . 6482 1 327 . 1 1 46 46 ILE N N 15 125.893 0.822 . . . . . . . . . . 6482 1 328 . 1 1 47 47 LYS H H 1 8.860 0.001 . . . . . . . . . . 6482 1 329 . 1 1 47 47 LYS HA H 1 5.574 0.02 . . . . . . . . . . 6482 1 330 . 1 1 47 47 LYS HB2 H 1 1.644 0.02 . . . . . . . . . . 6482 1 331 . 1 1 47 47 LYS HB3 H 1 1.807 0.02 . . . . . . . . . . 6482 1 332 . 1 1 47 47 LYS HG3 H 1 1.332 0.02 . . . . . . . . . . 6482 1 333 . 1 1 47 47 LYS HG2 H 1 1.416 0.02 . . . . . . . . . . 6482 1 334 . 1 1 47 47 LYS HE2 H 1 2.609 0.02 . . . . . . . . . . 6482 1 335 . 1 1 47 47 LYS N N 15 125.976 0.038 . . . . . . . . . . 6482 1 336 . 1 1 47 47 LYS HD2 H 1 1.528 0.02 . . . . . . . . . . 6482 1 337 . 1 1 48 48 TYR H H 1 9.080 0.02 . . . . . . . . . . 6482 1 338 . 1 1 48 48 TYR HA H 1 5.423 0.006 . . . . . . . . . . 6482 1 339 . 1 1 48 48 TYR HB2 H 1 2.716 0.02 . . . . . . . . . . 6482 1 340 . 1 1 48 48 TYR HB3 H 1 2.399 0.02 . . . . . . . . . . 6482 1 341 . 1 1 48 48 TYR HD1 H 1 6.629 0.02 . . . . . . . . . . 6482 1 342 . 1 1 48 48 TYR HE1 H 1 6.570 0.02 . . . . . . . . . . 6482 1 343 . 1 1 48 48 TYR N N 15 123.171 0.2 . . . . . . . . . . 6482 1 344 . 1 1 49 49 ASP H H 1 8.874 0.02 . . . . . . . . . . 6482 1 345 . 1 1 49 49 ASP HA H 1 5.045 0.02 . . . . . . . . . . 6482 1 346 . 1 1 49 49 ASP HB2 H 1 2.973 0.02 . . . . . . . . . . 6482 1 347 . 1 1 49 49 ASP HB3 H 1 2.424 0.02 . . . . . . . . . . 6482 1 348 . 1 1 49 49 ASP N N 15 120.179 0.2 . . . . . . . . . . 6482 1 349 . 1 1 50 50 PRO HA H 1 5.284 0.02 . . . . . . . . . . 6482 1 350 . 1 1 50 50 PRO HG2 H 1 1.836 0.02 . . . . . . . . . . 6482 1 351 . 1 1 50 50 PRO HG3 H 1 1.540 0.02 . . . . . . . . . . 6482 1 352 . 1 1 50 50 PRO HD2 H 1 3.838 0.02 . . . . . . . . . . 6482 1 353 . 1 1 50 50 PRO HD3 H 1 3.931 0.02 . . . . . . . . . . 6482 1 354 . 1 1 51 51 GLU H H 1 8.363 0.02 . . . . . . . . . . 6482 1 355 . 1 1 51 51 GLU HA H 1 4.121 0.02 . . . . . . . . . . 6482 1 356 . 1 1 51 51 GLU HB2 H 1 1.978 0.02 . . . . . . . . . . 6482 1 357 . 1 1 51 51 GLU HG2 H 1 2.150 0.02 . . . . . . . . . . 6482 1 358 . 1 1 51 51 GLU HG3 H 1 2.325 0.02 . . . . . . . . . . 6482 1 359 . 1 1 51 51 GLU N N 15 116.248 0.2 . . . . . . . . . . 6482 1 360 . 1 1 52 52 ILE H H 1 7.935 0.02 . . . . . . . . . . 6482 1 361 . 1 1 52 52 ILE HA H 1 4.110 0.02 . . . . . . . . . . 6482 1 362 . 1 1 52 52 ILE HB H 1 1.813 0.02 . . . . . . . . . . 6482 1 363 . 1 1 52 52 ILE HG21 H 1 0.979 0.02 . . . . . . . . . . 6482 1 364 . 1 1 52 52 ILE HG22 H 1 0.979 0.02 . . . . . . . . . . 6482 1 365 . 1 1 52 52 ILE HG23 H 1 0.979 0.02 . . . . . . . . . . 6482 1 366 . 1 1 52 52 ILE HG12 H 1 1.361 0.02 . . . . . . . . . . 6482 1 367 . 1 1 52 52 ILE HD11 H 1 0.726 0.02 . . . . . . . . . . 6482 1 368 . 1 1 52 52 ILE HD12 H 1 0.726 0.02 . . . . . . . . . . 6482 1 369 . 1 1 52 52 ILE HD13 H 1 0.726 0.02 . . . . . . . . . . 6482 1 370 . 1 1 52 52 ILE N N 15 117.329 0.2 . . . . . . . . . . 6482 1 371 . 1 1 53 53 ILE H H 1 8.364 0.02 . . . . . . . . . . 6482 1 372 . 1 1 53 53 ILE HA H 1 4.464 0.02 . . . . . . . . . . 6482 1 373 . 1 1 53 53 ILE HG12 H 1 1.203 0.02 . . . . . . . . . . 6482 1 374 . 1 1 53 53 ILE HD11 H 1 0.509 0.02 . . . . . . . . . . 6482 1 375 . 1 1 53 53 ILE HD12 H 1 0.509 0.02 . . . . . . . . . . 6482 1 376 . 1 1 53 53 ILE HD13 H 1 0.509 0.02 . . . . . . . . . . 6482 1 377 . 1 1 53 53 ILE HB H 1 1.638 0.02 . . . . . . . . . . 6482 1 378 . 1 1 53 53 ILE HG13 H 1 1.558 0.015 . . . . . . . . . . 6482 1 379 . 1 1 53 53 ILE HG21 H 1 0.709 0.014 . . . . . . . . . . 6482 1 380 . 1 1 53 53 ILE HG22 H 1 0.709 0.014 . . . . . . . . . . 6482 1 381 . 1 1 53 53 ILE HG23 H 1 0.709 0.014 . . . . . . . . . . 6482 1 382 . 1 1 53 53 ILE N N 15 121.195 0.2 . . . . . . . . . . 6482 1 383 . 1 1 54 54 GLY H H 1 7.952 0.02 . . . . . . . . . . 6482 1 384 . 1 1 54 54 GLY HA2 H 1 4.804 0.008 . . . . . . . . . . 6482 1 385 . 1 1 54 54 GLY HA3 H 1 3.705 0.02 . . . . . . . . . . 6482 1 386 . 1 1 54 54 GLY N N 15 108.087 0.2 . . . . . . . . . . 6482 1 387 . 1 1 55 55 PRO HB2 H 1 1.996 0.02 . . . . . . . . . . 6482 1 388 . 1 1 55 55 PRO HB3 H 1 1.855 0.02 . . . . . . . . . . 6482 1 389 . 1 1 55 55 PRO HG2 H 1 2.120 0.02 . . . . . . . . . . 6482 1 390 . 1 1 55 55 PRO HD2 H 1 3.555 0.02 . . . . . . . . . . 6482 1 391 . 1 1 55 55 PRO HA H 1 3.562 0.02 . . . . . . . . . . 6482 1 392 . 1 1 56 56 ARG H H 1 8.552 0.007 . . . . . . . . . . 6482 1 393 . 1 1 56 56 ARG HA H 1 3.740 0.02 . . . . . . . . . . 6482 1 394 . 1 1 56 56 ARG HB2 H 1 1.550 0.02 . . . . . . . . . . 6482 1 395 . 1 1 56 56 ARG HB3 H 1 1.609 0.02 . . . . . . . . . . 6482 1 396 . 1 1 56 56 ARG HG2 H 1 1.719 0.02 . . . . . . . . . . 6482 1 397 . 1 1 56 56 ARG N N 15 115.260 0.2 . . . . . . . . . . 6482 1 398 . 1 1 57 57 ASP H H 1 7.221 0.02 . . . . . . . . . . 6482 1 399 . 1 1 57 57 ASP HA H 1 4.350 0.02 . . . . . . . . . . 6482 1 400 . 1 1 57 57 ASP HB2 H 1 2.738 0.02 . . . . . . . . . . 6482 1 401 . 1 1 57 57 ASP HB3 H 1 2.648 0.02 . . . . . . . . . . 6482 1 402 . 1 1 57 57 ASP N N 15 117.397 0.044 . . . . . . . . . . 6482 1 403 . 1 1 58 58 ILE H H 1 7.283 0.173 . . . . . . . . . . 6482 1 404 . 1 1 58 58 ILE HA H 1 3.104 0.02 . . . . . . . . . . 6482 1 405 . 1 1 58 58 ILE HB H 1 1.488 0.02 . . . . . . . . . . 6482 1 406 . 1 1 58 58 ILE HG21 H 1 0.396 0.001 . . . . . . . . . . 6482 1 407 . 1 1 58 58 ILE HG22 H 1 0.396 0.001 . . . . . . . . . . 6482 1 408 . 1 1 58 58 ILE HG23 H 1 0.396 0.001 . . . . . . . . . . 6482 1 409 . 1 1 58 58 ILE HG12 H 1 0.517 0.007 . . . . . . . . . . 6482 1 410 . 1 1 58 58 ILE HD11 H 1 -0.094 0.009 . . . . . . . . . . 6482 1 411 . 1 1 58 58 ILE HD12 H 1 -0.094 0.009 . . . . . . . . . . 6482 1 412 . 1 1 58 58 ILE HD13 H 1 -0.094 0.009 . . . . . . . . . . 6482 1 413 . 1 1 58 58 ILE N N 15 121.753 0.390 . . . . . . . . . . 6482 1 414 . 1 1 58 58 ILE HG13 H 1 1.407 0.002 . . . . . . . . . . 6482 1 415 . 1 1 59 59 ILE H H 1 8.199 0.02 . . . . . . . . . . 6482 1 416 . 1 1 59 59 ILE HA H 1 3.192 0.02 . . . . . . . . . . 6482 1 417 . 1 1 59 59 ILE HB H 1 1.717 0.02 . . . . . . . . . . 6482 1 418 . 1 1 59 59 ILE HG21 H 1 0.747 0.02 . . . . . . . . . . 6482 1 419 . 1 1 59 59 ILE HG22 H 1 0.747 0.02 . . . . . . . . . . 6482 1 420 . 1 1 59 59 ILE HG23 H 1 0.747 0.02 . . . . . . . . . . 6482 1 421 . 1 1 59 59 ILE HG12 H 1 1.504 0.02 . . . . . . . . . . 6482 1 422 . 1 1 59 59 ILE HD11 H 1 0.630 0.02 . . . . . . . . . . 6482 1 423 . 1 1 59 59 ILE HD12 H 1 0.630 0.02 . . . . . . . . . . 6482 1 424 . 1 1 59 59 ILE HD13 H 1 0.630 0.02 . . . . . . . . . . 6482 1 425 . 1 1 59 59 ILE N N 15 119.779 0.080 . . . . . . . . . . 6482 1 426 . 1 1 60 60 HIS H H 1 8.069 0.001 . . . . . . . . . . 6482 1 427 . 1 1 60 60 HIS HA H 1 4.492 0.02 . . . . . . . . . . 6482 1 428 . 1 1 60 60 HIS HB2 H 1 3.234 0.02 . . . . . . . . . . 6482 1 429 . 1 1 60 60 HIS HD2 H 1 7.131 0.02 . . . . . . . . . . 6482 1 430 . 1 1 60 60 HIS N N 15 117.281 0.2 . . . . . . . . . . 6482 1 431 . 1 1 61 61 THR H H 1 8.020 0.02 . . . . . . . . . . 6482 1 432 . 1 1 61 61 THR HA H 1 3.734 0.02 . . . . . . . . . . 6482 1 433 . 1 1 61 61 THR HB H 1 4.101 0.02 . . . . . . . . . . 6482 1 434 . 1 1 61 61 THR HG21 H 1 0.854 0.02 . . . . . . . . . . 6482 1 435 . 1 1 61 61 THR HG22 H 1 0.854 0.02 . . . . . . . . . . 6482 1 436 . 1 1 61 61 THR HG23 H 1 0.854 0.02 . . . . . . . . . . 6482 1 437 . 1 1 61 61 THR N N 15 117.520 0.2 . . . . . . . . . . 6482 1 438 . 1 1 62 62 ILE H H 1 7.725 0.02 . . . . . . . . . . 6482 1 439 . 1 1 62 62 ILE HA H 1 3.481 0.02 . . . . . . . . . . 6482 1 440 . 1 1 62 62 ILE HB H 1 1.755 0.02 . . . . . . . . . . 6482 1 441 . 1 1 62 62 ILE HG21 H 1 0.733 0.02 . . . . . . . . . . 6482 1 442 . 1 1 62 62 ILE HG22 H 1 0.733 0.02 . . . . . . . . . . 6482 1 443 . 1 1 62 62 ILE HG23 H 1 0.733 0.02 . . . . . . . . . . 6482 1 444 . 1 1 62 62 ILE HG12 H 1 0.572 0.007 . . . . . . . . . . 6482 1 445 . 1 1 62 62 ILE HD11 H 1 0.432 0.006 . . . . . . . . . . 6482 1 446 . 1 1 62 62 ILE HD12 H 1 0.432 0.006 . . . . . . . . . . 6482 1 447 . 1 1 62 62 ILE HD13 H 1 0.432 0.006 . . . . . . . . . . 6482 1 448 . 1 1 62 62 ILE N N 15 121.399 0.2 . . . . . . . . . . 6482 1 449 . 1 1 63 63 GLU H H 1 8.483 0.02 . . . . . . . . . . 6482 1 450 . 1 1 63 63 GLU HA H 1 4.588 0.02 . . . . . . . . . . 6482 1 451 . 1 1 63 63 GLU HB3 H 1 1.950 0.007 . . . . . . . . . . 6482 1 452 . 1 1 63 63 GLU HB2 H 1 2.199 0.02 . . . . . . . . . . 6482 1 453 . 1 1 63 63 GLU HG3 H 1 2.401 0.02 . . . . . . . . . . 6482 1 454 . 1 1 63 63 GLU N N 15 120.325 0.2 . . . . . . . . . . 6482 1 455 . 1 1 63 63 GLU HG2 H 1 2.275 0.02 . . . . . . . . . . 6482 1 456 . 1 1 64 64 SER H H 1 8.238 0.02 . . . . . . . . . . 6482 1 457 . 1 1 64 64 SER HA H 1 4.142 0.015 . . . . . . . . . . 6482 1 458 . 1 1 64 64 SER HB2 H 1 3.891 0.02 . . . . . . . . . . 6482 1 459 . 1 1 64 64 SER HB3 H 1 3.788 0.02 . . . . . . . . . . 6482 1 460 . 1 1 64 64 SER N N 15 116.725 0.2 . . . . . . . . . . 6482 1 461 . 1 1 65 65 LEU H H 1 7.327 0.02 . . . . . . . . . . 6482 1 462 . 1 1 65 65 LEU HA H 1 4.218 0.02 . . . . . . . . . . 6482 1 463 . 1 1 65 65 LEU HB2 H 1 2.176 0.02 . . . . . . . . . . 6482 1 464 . 1 1 65 65 LEU HB3 H 1 1.977 0.02 . . . . . . . . . . 6482 1 465 . 1 1 65 65 LEU HG H 1 1.583 0.02 . . . . . . . . . . 6482 1 466 . 1 1 65 65 LEU HD21 H 1 0.793 0.02 . . . . . . . . . . 6482 1 467 . 1 1 65 65 LEU HD22 H 1 0.793 0.02 . . . . . . . . . . 6482 1 468 . 1 1 65 65 LEU HD23 H 1 0.793 0.02 . . . . . . . . . . 6482 1 469 . 1 1 65 65 LEU HD11 H 1 0.830 0.003 . . . . . . . . . . 6482 1 470 . 1 1 65 65 LEU HD12 H 1 0.830 0.003 . . . . . . . . . . 6482 1 471 . 1 1 65 65 LEU HD13 H 1 0.830 0.003 . . . . . . . . . . 6482 1 472 . 1 1 65 65 LEU N N 15 120.209 0.2 . . . . . . . . . . 6482 1 473 . 1 1 66 66 GLY H H 1 7.832 0.02 . . . . . . . . . . 6482 1 474 . 1 1 66 66 GLY HA2 H 1 3.812 0.02 . . . . . . . . . . 6482 1 475 . 1 1 66 66 GLY HA3 H 1 3.478 0.02 . . . . . . . . . . 6482 1 476 . 1 1 66 66 GLY N N 15 104.131 0.2 . . . . . . . . . . 6482 1 477 . 1 1 67 67 PHE H H 1 6.762 0.001 . . . . . . . . . . 6482 1 478 . 1 1 67 67 PHE HA H 1 4.846 0.02 . . . . . . . . . . 6482 1 479 . 1 1 67 67 PHE HB2 H 1 3.100 0.02 . . . . . . . . . . 6482 1 480 . 1 1 67 67 PHE HB3 H 1 2.164 0.02 . . . . . . . . . . 6482 1 481 . 1 1 67 67 PHE HD1 H 1 6.844 0.02 . . . . . . . . . . 6482 1 482 . 1 1 67 67 PHE HE1 H 1 7.198 0.006 . . . . . . . . . . 6482 1 483 . 1 1 67 67 PHE N N 15 117.071 0.015 . . . . . . . . . . 6482 1 484 . 1 1 68 68 GLU H H 1 8.119 0.02 . . . . . . . . . . 6482 1 485 . 1 1 68 68 GLU HA H 1 5.085 0.02 . . . . . . . . . . 6482 1 486 . 1 1 68 68 GLU HB2 H 1 1.934 0.02 . . . . . . . . . . 6482 1 487 . 1 1 68 68 GLU HB3 H 1 1.800 0.02 . . . . . . . . . . 6482 1 488 . 1 1 68 68 GLU HG2 H 1 2.076 0.02 . . . . . . . . . . 6482 1 489 . 1 1 68 68 GLU N N 15 118.174 0.2 . . . . . . . . . . 6482 1 490 . 1 1 68 68 GLU HG3 H 1 2.208 0.02 . . . . . . . . . . 6482 1 491 . 1 1 69 69 PRO HA H 1 5.612 0.001 . . . . . . . . . . 6482 1 492 . 1 1 69 69 PRO HG3 H 1 1.953 0.02 . . . . . . . . . . 6482 1 493 . 1 1 69 69 PRO HG2 H 1 2.305 0.02 . . . . . . . . . . 6482 1 494 . 1 1 69 69 PRO HD2 H 1 3.598 0.02 . . . . . . . . . . 6482 1 495 . 1 1 69 69 PRO HB2 H 1 1.801 0.02 . . . . . . . . . . 6482 1 496 . 1 1 70 70 SER H H 1 9.153 0.003 . . . . . . . . . . 6482 1 497 . 1 1 70 70 SER HA H 1 4.572 0.02 . . . . . . . . . . 6482 1 498 . 1 1 70 70 SER HB2 H 1 3.751 0.02 . . . . . . . . . . 6482 1 499 . 1 1 70 70 SER HB3 H 1 3.646 0.02 . . . . . . . . . . 6482 1 500 . 1 1 70 70 SER N N 15 115.084 0.2 . . . . . . . . . . 6482 1 501 . 1 1 71 71 LEU H H 1 8.623 0.02 . . . . . . . . . . 6482 1 502 . 1 1 71 71 LEU HA H 1 4.293 0.02 . . . . . . . . . . 6482 1 503 . 1 1 71 71 LEU HB2 H 1 1.546 0.008 . . . . . . . . . . 6482 1 504 . 1 1 71 71 LEU HG H 1 1.475 0.02 . . . . . . . . . . 6482 1 505 . 1 1 71 71 LEU HD11 H 1 0.819 0.02 . . . . . . . . . . 6482 1 506 . 1 1 71 71 LEU HD12 H 1 0.819 0.02 . . . . . . . . . . 6482 1 507 . 1 1 71 71 LEU HD13 H 1 0.819 0.02 . . . . . . . . . . 6482 1 508 . 1 1 71 71 LEU HD21 H 1 0.783 0.02 . . . . . . . . . . 6482 1 509 . 1 1 71 71 LEU HD22 H 1 0.783 0.02 . . . . . . . . . . 6482 1 510 . 1 1 71 71 LEU HD23 H 1 0.783 0.02 . . . . . . . . . . 6482 1 511 . 1 1 71 71 LEU N N 15 124.138 0.2 . . . . . . . . . . 6482 1 512 . 1 1 72 72 VAL H H 1 8.155 0.02 . . . . . . . . . . 6482 1 513 . 1 1 72 72 VAL HA H 1 3.962 0.02 . . . . . . . . . . 6482 1 514 . 1 1 72 72 VAL HB H 1 1.867 0.02 . . . . . . . . . . 6482 1 515 . 1 1 72 72 VAL HG11 H 1 0.817 0.02 . . . . . . . . . . 6482 1 516 . 1 1 72 72 VAL HG12 H 1 0.817 0.02 . . . . . . . . . . 6482 1 517 . 1 1 72 72 VAL HG13 H 1 0.817 0.02 . . . . . . . . . . 6482 1 518 . 1 1 72 72 VAL HG21 H 1 0.782 0.02 . . . . . . . . . . 6482 1 519 . 1 1 72 72 VAL HG22 H 1 0.782 0.02 . . . . . . . . . . 6482 1 520 . 1 1 72 72 VAL HG23 H 1 0.782 0.02 . . . . . . . . . . 6482 1 521 . 1 1 72 72 VAL N N 15 122.550 0.051 . . . . . . . . . . 6482 1 522 . 1 1 73 73 LYS H H 1 8.311 0.02 . . . . . . . . . . 6482 1 523 . 1 1 73 73 LYS HA H 1 4.349 0.019 . . . . . . . . . . 6482 1 524 . 1 1 73 73 LYS HB2 H 1 1.633 0.014 . . . . . . . . . . 6482 1 525 . 1 1 73 73 LYS HB3 H 1 1.561 0.02 . . . . . . . . . . 6482 1 526 . 1 1 73 73 LYS HG2 H 1 1.217 0.014 . . . . . . . . . . 6482 1 527 . 1 1 73 73 LYS HD2 H 1 1.333 0.002 . . . . . . . . . . 6482 1 528 . 1 1 73 73 LYS HE2 H 1 2.844 0.02 . . . . . . . . . . 6482 1 529 . 1 1 73 73 LYS N N 15 124.731 0.2 . . . . . . . . . . 6482 1 530 . 1 1 74 74 ILE H H 1 8.320 0.02 . . . . . . . . . . 6482 1 531 . 1 1 74 74 ILE N N 15 123.877 0.2 . . . . . . . . . . 6482 1 532 . 1 1 74 74 ILE HA H 1 4.240 0.02 . . . . . . . . . . 6482 1 533 . 1 1 74 74 ILE HB H 1 1.458 0.02 . . . . . . . . . . 6482 1 534 . 1 1 74 74 ILE HG12 H 1 1.418 0.015 . . . . . . . . . . 6482 1 535 . 1 1 74 74 ILE HG21 H 1 0.791 0.02 . . . . . . . . . . 6482 1 536 . 1 1 74 74 ILE HG22 H 1 0.791 0.02 . . . . . . . . . . 6482 1 537 . 1 1 74 74 ILE HG23 H 1 0.791 0.02 . . . . . . . . . . 6482 1 538 . 1 1 74 74 ILE HD11 H 1 0.736 0.02 . . . . . . . . . . 6482 1 539 . 1 1 74 74 ILE HD12 H 1 0.736 0.02 . . . . . . . . . . 6482 1 540 . 1 1 74 74 ILE HD13 H 1 0.736 0.02 . . . . . . . . . . 6482 1 541 . 1 1 75 75 GLU H H 1 8.567 0.02 . . . . . . . . . . 6482 1 542 . 1 1 75 75 GLU HA H 1 4.272 0.02 . . . . . . . . . . 6482 1 543 . 1 1 75 75 GLU HB2 H 1 1.972 0.02 . . . . . . . . . . 6482 1 544 . 1 1 75 75 GLU HB3 H 1 1.856 0.02 . . . . . . . . . . 6482 1 545 . 1 1 75 75 GLU HG2 H 1 2.137 0.02 . . . . . . . . . . 6482 1 546 . 1 1 75 75 GLU N N 15 125.540 0.2 . . . . . . . . . . 6482 1 stop_ save_