data_6266 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6266 _Entry.Title ; Solution structure of Cu(I) HAH1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-09-03 _Entry.Accession_date 2004-09-03 _Entry.Last_release_date 2005-02-08 _Entry.Original_release_date 2005-02-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 I. Anastassopoulou . . . 6266 2 L. Banci . . . 6266 3 I. Bertini . . . 6266 4 F. Cantini . . . 6266 5 E. Katsari . . . 6266 6 A. Rosato . . . 6266 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6266 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 420 6266 '15N chemical shifts' 66 6266 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 . . 2005-02-08 2004-07-16 original author . 6266 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6266 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15476398 _Citation.Full_citation . _Citation.Title 'Solution structure of the apo and copper(I)-loaded human metallochaperone HAH1' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 41 _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 13046 _Citation.Page_last 13053 _Citation.Year 2004 _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 I. Anastassopoulou . . . 6266 1 2 L. Banci . . . 6266 1 3 I. Bertini . . . 6266 1 4 F. Cantini . . . 6266 1 5 E. Katsari . . . 6266 1 6 A. Rosato . . . 6266 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'copper protein' 6266 1 'copper chaperone' 6266 1 Menkes 6266 1 Wilson 6266 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ATOX1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ATOX1 _Assembly.Entry_ID 6266 _Assembly.ID 1 _Assembly.Name 'Copper transport protein ATOX1' _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 free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6266 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 'Omega-conotoxin MVIIa' 1 $ATOX1 . . . native . . . . . 6266 1 2 'COPPER (I) ION' 2 $CU1 . . . native . . . . . 6266 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 1TL4 . . . . . . 6266 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Copper transport protein ATOX1' system 6266 1 'Copper transport protein ATOX1' abbreviation 6266 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ATOX1 _Entity.Sf_category entity _Entity.Sf_framecode ATOX1 _Entity.Entry_ID 6266 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Copper transport protein ATOX1' _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 ; MPKHEFSVDMTCGGCAEAVS RVLNKLGGVKYDIDLPNKKV CIESEHSMDTLLATLKKTGK TVSYLGLE ; _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all 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 . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15690 . HAH1 . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 2 no BMRB 18299 . entity . . . . . 100.00 68 98.53 98.53 2.72e-40 . . . . 6266 1 3 no PDB 1FE0 . "Crystal Structure Of Cadmium-Hah1" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 4 no PDB 1FE4 . "Crystal Structure Of Mercury-Hah1" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 5 no PDB 1FEE . "Crystal Structure Of Copper-Hah1" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 6 no PDB 1TL4 . "Solution Structure Of Cu(i) Hah1" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 7 no PDB 1TL5 . "Solution Structure Of Apohah1" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 8 no PDB 2K1R . "The Solution Nmr Structure Of The Complex Between Mnk1 And Hah1 Mediated By Cu(I)" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 9 no PDB 2LQ9 . "Solution Structure Of The K60a Mutant Of Atox1" . . . . . 100.00 68 98.53 98.53 2.72e-40 . . . . 6266 1 10 no PDB 3CJK . "Crystal Structure Of The Adduct Hah1-Cd(Ii)-Mnk1" . . . . . 98.53 68 100.00 100.00 3.86e-40 . . . . 6266 1 11 no PDB 3IWL . "Crystal Structure Of Cisplatin Bound To A Human Copper Chaperone (Monomer)" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 12 no PDB 3IWX . "Crystal Structure Of Cisplatin Bound To A Human Copper Chaperone (Dimer)" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 13 no DBJ BAF85752 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 14 no EMBL CAG33182 . "ATOX1 [Homo sapiens]" . . . . . 100.00 68 98.53 100.00 2.10e-40 . . . . 6266 1 15 no GB AAC51227 . "copper transport protein HAH1 [Homo sapiens]" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 16 no GB AAI12249 . "Antioxidant protein 1 [Homo sapiens]" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 17 no GB AAI12251 . "Antioxidant protein 1 [Homo sapiens]" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 18 no GB AAN84554 . "ATX1-like protein [Homo sapiens]" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 19 no GB AAP88788 . "ATX1 antioxidant protein 1 homolog (yeast) [Homo sapiens]" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 20 no REF NP_004036 . "copper transport protein ATOX1 [Homo sapiens]" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 21 no REF XP_001169183 . "PREDICTED: copper transport protein ATOX1 [Pan troglodytes]" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 22 no REF XP_002816151 . "PREDICTED: copper transport protein ATOX1 [Pongo abelii]" . . . . . 100.00 68 98.53 100.00 2.52e-40 . . . . 6266 1 23 no REF XP_003276598 . "PREDICTED: copper transport protein ATOX1 [Nomascus leucogenys]" . . . . . 97.06 74 96.97 100.00 2.05e-37 . . . . 6266 1 24 no REF XP_003829035 . "PREDICTED: copper transport protein ATOX1 [Pan paniscus]" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 25 no SP O00244 . "RecName: Full=Copper transport protein ATOX1; AltName: Full=Metal transport protein ATX1 [Homo sapiens]" . . . . . 100.00 68 100.00 100.00 5.62e-41 . . . . 6266 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Copper transport protein ATOX1' common 6266 1 'Copper transport protein ATOX1' abbreviation 6266 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 . 6266 1 2 . PRO . 6266 1 3 . LYS . 6266 1 4 . HIS . 6266 1 5 . GLU . 6266 1 6 . PHE . 6266 1 7 . SER . 6266 1 8 . VAL . 6266 1 9 . ASP . 6266 1 10 . MET . 6266 1 11 . THR . 6266 1 12 . CYS . 6266 1 13 . GLY . 6266 1 14 . GLY . 6266 1 15 . CYS . 6266 1 16 . ALA . 6266 1 17 . GLU . 6266 1 18 . ALA . 6266 1 19 . VAL . 6266 1 20 . SER . 6266 1 21 . ARG . 6266 1 22 . VAL . 6266 1 23 . LEU . 6266 1 24 . ASN . 6266 1 25 . LYS . 6266 1 26 . LEU . 6266 1 27 . GLY . 6266 1 28 . GLY . 6266 1 29 . VAL . 6266 1 30 . LYS . 6266 1 31 . TYR . 6266 1 32 . ASP . 6266 1 33 . ILE . 6266 1 34 . ASP . 6266 1 35 . LEU . 6266 1 36 . PRO . 6266 1 37 . ASN . 6266 1 38 . LYS . 6266 1 39 . LYS . 6266 1 40 . VAL . 6266 1 41 . CYS . 6266 1 42 . ILE . 6266 1 43 . GLU . 6266 1 44 . SER . 6266 1 45 . GLU . 6266 1 46 . HIS . 6266 1 47 . SER . 6266 1 48 . MET . 6266 1 49 . ASP . 6266 1 50 . THR . 6266 1 51 . LEU . 6266 1 52 . LEU . 6266 1 53 . ALA . 6266 1 54 . THR . 6266 1 55 . LEU . 6266 1 56 . LYS . 6266 1 57 . LYS . 6266 1 58 . THR . 6266 1 59 . GLY . 6266 1 60 . LYS . 6266 1 61 . THR . 6266 1 62 . VAL . 6266 1 63 . SER . 6266 1 64 . TYR . 6266 1 65 . LEU . 6266 1 66 . GLY . 6266 1 67 . LEU . 6266 1 68 . GLU . 6266 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 6266 1 . PRO 2 2 6266 1 . LYS 3 3 6266 1 . HIS 4 4 6266 1 . GLU 5 5 6266 1 . PHE 6 6 6266 1 . SER 7 7 6266 1 . VAL 8 8 6266 1 . ASP 9 9 6266 1 . MET 10 10 6266 1 . THR 11 11 6266 1 . CYS 12 12 6266 1 . GLY 13 13 6266 1 . GLY 14 14 6266 1 . CYS 15 15 6266 1 . ALA 16 16 6266 1 . GLU 17 17 6266 1 . ALA 18 18 6266 1 . VAL 19 19 6266 1 . SER 20 20 6266 1 . ARG 21 21 6266 1 . VAL 22 22 6266 1 . LEU 23 23 6266 1 . ASN 24 24 6266 1 . LYS 25 25 6266 1 . LEU 26 26 6266 1 . GLY 27 27 6266 1 . GLY 28 28 6266 1 . VAL 29 29 6266 1 . LYS 30 30 6266 1 . TYR 31 31 6266 1 . ASP 32 32 6266 1 . ILE 33 33 6266 1 . ASP 34 34 6266 1 . LEU 35 35 6266 1 . PRO 36 36 6266 1 . ASN 37 37 6266 1 . LYS 38 38 6266 1 . LYS 39 39 6266 1 . VAL 40 40 6266 1 . CYS 41 41 6266 1 . ILE 42 42 6266 1 . GLU 43 43 6266 1 . SER 44 44 6266 1 . GLU 45 45 6266 1 . HIS 46 46 6266 1 . SER 47 47 6266 1 . MET 48 48 6266 1 . ASP 49 49 6266 1 . THR 50 50 6266 1 . LEU 51 51 6266 1 . LEU 52 52 6266 1 . ALA 53 53 6266 1 . THR 54 54 6266 1 . LEU 55 55 6266 1 . LYS 56 56 6266 1 . LYS 57 57 6266 1 . THR 58 58 6266 1 . GLY 59 59 6266 1 . LYS 60 60 6266 1 . THR 61 61 6266 1 . VAL 62 62 6266 1 . SER 63 63 6266 1 . TYR 64 64 6266 1 . LEU 65 65 6266 1 . GLY 66 66 6266 1 . LEU 67 67 6266 1 . GLU 68 68 6266 1 stop_ save_ save_CU1 _Entity.Sf_category entity _Entity.Sf_framecode CU1 _Entity.Entry_ID 6266 _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 . 6266 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 6266 _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 $ATOX1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6266 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 6266 _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 $ATOX1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3)PLYSS . . . . . . . . . . . . . . . PET20B+ . . . . . . 6266 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 6266 _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 09:59:28 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 6266 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 6266 CU1 [Cu+] SMILES CACTVS 3.341 6266 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6266 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 6266 CU1 InChI=1S/Cu/q+1 InChI InChI 1.03 6266 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 6266 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 6266 CU1 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6266 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 . 6266 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6266 _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 transport protein ATOX1' [U-15N] . . 1 $ATOX1 . . 1.0 . . mM . . . . 6266 1 2 'sodium acetate' . . . . . . . 10 . . mM . . . . 6266 1 3 H2O . . . . . . . 90 . . % . . . . 6266 1 4 D2O . . . . . . . 10 . . % . . . . 6266 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6266 _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 transport protein ATOX1' '[U-95% 13C; U-98% 15N]' . . 1 $ATOX1 . . 1.0 . . mM . . . . 6266 2 2 DTT . . . . . . . 4 . . mM . . . . 6266 2 3 'phosphate buffer' . . . . . . . 100 . . mM . . . . 6266 2 4 H2O . . . . . . . 90 . . % . . . . 6266 2 5 D2O . . . . . . . 10 . . % . . . . 6266 2 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 6266 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 6266 1 temperature 298 . K 6266 1 'ionic strength' 10 . mM 6266 1 pressure 1 . atm 6266 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 6266 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 6266 2 temperature 298 . K 6266 2 'ionic strength' 100 . mM 6266 2 pressure 1 . atm 6266 2 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6266 _Software.ID 1 _Software.Name XWINNMR _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6266 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6266 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6266 2 stop_ save_ save_DIANA _Software.Sf_category software _Software.Sf_framecode DIANA _Software.Entry_ID 6266 _Software.ID 3 _Software.Name DIANA _Software.Version 1.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6266 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6266 _Software.ID 4 _Software.Name CYANA _Software.Version 1.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6266 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6266 _Software.ID 5 _Software.Name AMBER _Software.Version 5.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6266 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 6266 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6266 _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 . 600 . . . 6266 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 6266 _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 CBCANH . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6266 1 2 CBCACONH . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6266 1 3 HNCO . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6266 1 4 HN(CA)CO . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6266 1 5 '(H)CCH TOCSY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6266 1 6 HNHA . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6266 1 7 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6266 1 8 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6266 1 9 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6266 1 10 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6266 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 6266 _NMR_spec_expt.ID 1 _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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6266 _NMR_spec_expt.ID 2 _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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6266 _NMR_spec_expt.ID 3 _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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6266 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(CA)CO _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 6266 _NMR_spec_expt.ID 5 _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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6266 _NMR_spec_expt.ID 6 _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_ 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 6266 _NMR_spec_expt.ID 7 _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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6266 _NMR_spec_expt.ID 8 _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_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6266 _NMR_spec_expt.ID 9 _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_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 6266 _NMR_spec_expt.ID 10 _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_ #################### # 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 6266 _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 . . . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6266 1 N 15 urea nitrogen . . . . ppm . . . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6266 1 C 13 dioxane carbon . . . . ppm . . . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6266 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 6266 _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 CBCANH 1 $sample_1 . 6266 1 2 CBCACONH 1 $sample_1 . 6266 1 3 HNCO 1 $sample_1 . 6266 1 4 HN(CA)CO 1 $sample_1 . 6266 1 5 '(H)CCH TOCSY' 1 $sample_1 . 6266 1 6 HNHA 1 $sample_1 . 6266 1 7 '3D 15N-separated NOESY' 1 $sample_1 . 6266 1 8 '2D NOESY' 1 $sample_1 . 6266 1 9 '2D TOCSY' 1 $sample_1 . 6266 1 10 '3D 13C-separated NOESY' 1 $sample_1 . 6266 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 PRO HA H 1 4.258 0.001 . . . . . . . . . . 6266 1 2 . 1 1 2 2 PRO HB2 H 1 2.272 0.005 . . . . . . . . . . 6266 1 3 . 1 1 2 2 PRO HB3 H 1 1.604 0.013 . . . . . . . . . . 6266 1 4 . 1 1 2 2 PRO HG2 H 1 2.012 0.02 . . . . . . . . . . 6266 1 5 . 1 1 2 2 PRO HD2 H 1 3.522 0.001 . . . . . . . . . . 6266 1 6 . 1 1 2 2 PRO HD3 H 1 3.404 0.003 . . . . . . . . . . 6266 1 7 . 1 1 3 3 LYS N N 15 122.199 0.2 . . . . . . . . . . 6266 1 8 . 1 1 3 3 LYS H H 1 8.656 0.003 . . . . . . . . . . 6266 1 9 . 1 1 3 3 LYS HA H 1 4.963 0.006 . . . . . . . . . . 6266 1 10 . 1 1 3 3 LYS HB2 H 1 1.806 0.007 . . . . . . . . . . 6266 1 11 . 1 1 3 3 LYS HB3 H 1 1.606 0.001 . . . . . . . . . . 6266 1 12 . 1 1 3 3 LYS HG2 H 1 1.016 0.002 . . . . . . . . . . 6266 1 13 . 1 1 3 3 LYS HG3 H 1 1.275 0.007 . . . . . . . . . . 6266 1 14 . 1 1 3 3 LYS HD2 H 1 1.536 0.02 . . . . . . . . . . 6266 1 15 . 1 1 3 3 LYS HE2 H 1 2.785 0.02 . . . . . . . . . . 6266 1 16 . 1 1 4 4 HIS N N 15 123.753 0.2 . . . . . . . . . . 6266 1 17 . 1 1 4 4 HIS H H 1 8.879 0.003 . . . . . . . . . . 6266 1 18 . 1 1 4 4 HIS HA H 1 4.928 0.007 . . . . . . . . . . 6266 1 19 . 1 1 4 4 HIS HB2 H 1 3.027 0.011 . . . . . . . . . . 6266 1 20 . 1 1 4 4 HIS HB3 H 1 2.948 0.003 . . . . . . . . . . 6266 1 21 . 1 1 5 5 GLU N N 15 122.544 0.2 . . . . . . . . . . 6266 1 22 . 1 1 5 5 GLU H H 1 8.832 0.001 . . . . . . . . . . 6266 1 23 . 1 1 5 5 GLU HA H 1 5.228 0.003 . . . . . . . . . . 6266 1 24 . 1 1 5 5 GLU HB2 H 1 1.834 0.025 . . . . . . . . . . 6266 1 25 . 1 1 5 5 GLU HB3 H 1 1.737 0.003 . . . . . . . . . . 6266 1 26 . 1 1 5 5 GLU HG2 H 1 2.156 0.004 . . . . . . . . . . 6266 1 27 . 1 1 5 5 GLU HG3 H 1 2.021 0.004 . . . . . . . . . . 6266 1 28 . 1 1 6 6 PHE N N 15 119.779 0.003 . . . . . . . . . . 6266 1 29 . 1 1 6 6 PHE H H 1 9.009 0.004 . . . . . . . . . . 6266 1 30 . 1 1 6 6 PHE HA H 1 5.094 0.001 . . . . . . . . . . 6266 1 31 . 1 1 6 6 PHE HB2 H 1 2.809 0.02 . . . . . . . . . . 6266 1 32 . 1 1 6 6 PHE HB3 H 1 2.573 0.004 . . . . . . . . . . 6266 1 33 . 1 1 6 6 PHE HD1 H 1 7.013 0.004 . . . . . . . . . . 6266 1 34 . 1 1 6 6 PHE HE1 H 1 6.969 0.02 . . . . . . . . . . 6266 1 35 . 1 1 7 7 SER N N 15 118.400 0.2 . . . . . . . . . . 6266 1 36 . 1 1 7 7 SER H H 1 9.277 0.002 . . . . . . . . . . 6266 1 37 . 1 1 7 7 SER HA H 1 5.331 0.006 . . . . . . . . . . 6266 1 38 . 1 1 7 7 SER HB2 H 1 3.841 0.004 . . . . . . . . . . 6266 1 39 . 1 1 7 7 SER HB3 H 1 3.797 0.001 . . . . . . . . . . 6266 1 40 . 1 1 8 8 VAL N N 15 125.825 0.2 . . . . . . . . . . 6266 1 41 . 1 1 8 8 VAL H H 1 7.947 0.02 . . . . . . . . . . 6266 1 42 . 1 1 8 8 VAL HA H 1 4.733 0.002 . . . . . . . . . . 6266 1 43 . 1 1 8 8 VAL HB H 1 1.598 0.003 . . . . . . . . . . 6266 1 44 . 1 1 8 8 VAL HG11 H 1 0.819 0.002 . . . . . . . . . . 6266 1 45 . 1 1 8 8 VAL HG12 H 1 0.819 0.002 . . . . . . . . . . 6266 1 46 . 1 1 8 8 VAL HG13 H 1 0.819 0.002 . . . . . . . . . . 6266 1 47 . 1 1 8 8 VAL HG21 H 1 0.573 0.002 . . . . . . . . . . 6266 1 48 . 1 1 8 8 VAL HG22 H 1 0.573 0.002 . . . . . . . . . . 6266 1 49 . 1 1 8 8 VAL HG23 H 1 0.573 0.002 . . . . . . . . . . 6266 1 50 . 1 1 9 9 ASP N N 15 126.516 0.2 . . . . . . . . . . 6266 1 51 . 1 1 9 9 ASP H H 1 7.998 0.001 . . . . . . . . . . 6266 1 52 . 1 1 9 9 ASP HA H 1 4.515 0.001 . . . . . . . . . . 6266 1 53 . 1 1 9 9 ASP HB2 H 1 2.885 0.001 . . . . . . . . . . 6266 1 54 . 1 1 9 9 ASP HB3 H 1 2.449 0.001 . . . . . . . . . . 6266 1 55 . 1 1 10 10 MET N N 15 125.998 0.2 . . . . . . . . . . 6266 1 56 . 1 1 10 10 MET H H 1 7.886 0.001 . . . . . . . . . . 6266 1 57 . 1 1 10 10 MET HA H 1 4.561 0.001 . . . . . . . . . . 6266 1 58 . 1 1 10 10 MET HB2 H 1 1.632 0.003 . . . . . . . . . . 6266 1 59 . 1 1 10 10 MET HG2 H 1 2.272 0.005 . . . . . . . . . . 6266 1 60 . 1 1 10 10 MET HG3 H 1 2.054 0.083 . . . . . . . . . . 6266 1 61 . 1 1 11 11 THR N N 15 115.983 0.2 . . . . . . . . . . 6266 1 62 . 1 1 11 11 THR H H 1 9.253 0.004 . . . . . . . . . . 6266 1 63 . 1 1 11 11 THR HA H 1 4.393 0.003 . . . . . . . . . . 6266 1 64 . 1 1 11 11 THR HB H 1 4.450 0.001 . . . . . . . . . . 6266 1 65 . 1 1 11 11 THR HG21 H 1 1.057 0.006 . . . . . . . . . . 6266 1 66 . 1 1 11 11 THR HG22 H 1 1.057 0.006 . . . . . . . . . . 6266 1 67 . 1 1 11 11 THR HG23 H 1 1.057 0.006 . . . . . . . . . . 6266 1 68 . 1 1 12 12 CYS N N 15 117.191 0.2 . . . . . . . . . . 6266 1 69 . 1 1 12 12 CYS H H 1 7.967 0.002 . . . . . . . . . . 6266 1 70 . 1 1 12 12 CYS HA H 1 4.960 0.003 . . . . . . . . . . 6266 1 71 . 1 1 12 12 CYS HB2 H 1 3.356 0.002 . . . . . . . . . . 6266 1 72 . 1 1 12 12 CYS HB3 H 1 3.135 0.001 . . . . . . . . . . 6266 1 73 . 1 1 13 13 GLY HA2 H 1 3.947 0.02 . . . . . . . . . . 6266 1 74 . 1 1 14 14 GLY N N 15 115.810 0.2 . . . . . . . . . . 6266 1 75 . 1 1 14 14 GLY H H 1 9.203 0.003 . . . . . . . . . . 6266 1 76 . 1 1 14 14 GLY HA2 H 1 4.062 0.015 . . . . . . . . . . 6266 1 77 . 1 1 14 14 GLY HA3 H 1 3.829 0.005 . . . . . . . . . . 6266 1 78 . 1 1 15 15 CYS N N 15 127.034 0.2 . . . . . . . . . . 6266 1 79 . 1 1 15 15 CYS H H 1 8.188 0.003 . . . . . . . . . . 6266 1 80 . 1 1 15 15 CYS HA H 1 3.899 0.002 . . . . . . . . . . 6266 1 81 . 1 1 15 15 CYS HB2 H 1 3.246 0.002 . . . . . . . . . . 6266 1 82 . 1 1 15 15 CYS HB3 H 1 2.742 0.002 . . . . . . . . . . 6266 1 83 . 1 1 16 16 ALA N N 15 121.508 0.2 . . . . . . . . . . 6266 1 84 . 1 1 16 16 ALA H H 1 6.846 0.002 . . . . . . . . . . 6266 1 85 . 1 1 16 16 ALA HA H 1 4.004 0.017 . . . . . . . . . . 6266 1 86 . 1 1 16 16 ALA HB1 H 1 1.555 0.003 . . . . . . . . . . 6266 1 87 . 1 1 16 16 ALA HB2 H 1 1.555 0.003 . . . . . . . . . . 6266 1 88 . 1 1 16 16 ALA HB3 H 1 1.555 0.003 . . . . . . . . . . 6266 1 89 . 1 1 17 17 GLU N N 15 120.127 0.2 . . . . . . . . . . 6266 1 90 . 1 1 17 17 GLU H H 1 7.932 0.007 . . . . . . . . . . 6266 1 91 . 1 1 17 17 GLU HA H 1 3.993 0.017 . . . . . . . . . . 6266 1 92 . 1 1 17 17 GLU HB2 H 1 2.099 0.005 . . . . . . . . . . 6266 1 93 . 1 1 17 17 GLU HB3 H 1 2.033 0.002 . . . . . . . . . . 6266 1 94 . 1 1 17 17 GLU HG2 H 1 2.333 0.003 . . . . . . . . . . 6266 1 95 . 1 1 17 17 GLU HG3 H 1 2.185 0.004 . . . . . . . . . . 6266 1 96 . 1 1 18 18 ALA N N 15 122.890 0.2 . . . . . . . . . . 6266 1 97 . 1 1 18 18 ALA H H 1 7.558 0.001 . . . . . . . . . . 6266 1 98 . 1 1 18 18 ALA HA H 1 3.989 0.004 . . . . . . . . . . 6266 1 99 . 1 1 18 18 ALA HB1 H 1 1.462 0.003 . . . . . . . . . . 6266 1 100 . 1 1 18 18 ALA HB2 H 1 1.462 0.003 . . . . . . . . . . 6266 1 101 . 1 1 18 18 ALA HB3 H 1 1.462 0.003 . . . . . . . . . . 6266 1 102 . 1 1 19 19 VAL N N 15 118.918 0.2 . . . . . . . . . . 6266 1 103 . 1 1 19 19 VAL H H 1 7.585 0.001 . . . . . . . . . . 6266 1 104 . 1 1 19 19 VAL HA H 1 3.182 0.001 . . . . . . . . . . 6266 1 105 . 1 1 19 19 VAL HB H 1 2.143 0.005 . . . . . . . . . . 6266 1 106 . 1 1 19 19 VAL HG11 H 1 0.932 0.002 . . . . . . . . . . 6266 1 107 . 1 1 19 19 VAL HG12 H 1 0.932 0.002 . . . . . . . . . . 6266 1 108 . 1 1 19 19 VAL HG13 H 1 0.932 0.002 . . . . . . . . . . 6266 1 109 . 1 1 19 19 VAL HG21 H 1 0.513 0.001 . . . . . . . . . . 6266 1 110 . 1 1 19 19 VAL HG22 H 1 0.513 0.001 . . . . . . . . . . 6266 1 111 . 1 1 19 19 VAL HG23 H 1 0.513 0.001 . . . . . . . . . . 6266 1 112 . 1 1 20 20 SER N N 15 115.303 0.005 . . . . . . . . . . 6266 1 113 . 1 1 20 20 SER H H 1 8.001 0.001 . . . . . . . . . . 6266 1 114 . 1 1 20 20 SER HA H 1 3.676 0.003 . . . . . . . . . . 6266 1 115 . 1 1 20 20 SER HB2 H 1 3.920 0.013 . . . . . . . . . . 6266 1 116 . 1 1 20 20 SER HB3 H 1 4.041 0.006 . . . . . . . . . . 6266 1 117 . 1 1 21 21 ARG N N 15 119.952 0.006 . . . . . . . . . . 6266 1 118 . 1 1 21 21 ARG H H 1 8.182 0.002 . . . . . . . . . . 6266 1 119 . 1 1 21 21 ARG HA H 1 3.904 0.010 . . . . . . . . . . 6266 1 120 . 1 1 21 21 ARG HB2 H 1 1.871 0.003 . . . . . . . . . . 6266 1 121 . 1 1 21 21 ARG HB3 H 1 1.784 0.010 . . . . . . . . . . 6266 1 122 . 1 1 21 21 ARG HG2 H 1 1.723 0.004 . . . . . . . . . . 6266 1 123 . 1 1 21 21 ARG HG3 H 1 1.439 0.02 . . . . . . . . . . 6266 1 124 . 1 1 21 21 ARG HD2 H 1 3.169 0.005 . . . . . . . . . . 6266 1 125 . 1 1 22 22 VAL N N 15 113.047 0.2 . . . . . . . . . . 6266 1 126 . 1 1 22 22 VAL H H 1 7.552 0.003 . . . . . . . . . . 6266 1 127 . 1 1 22 22 VAL HA H 1 3.944 0.006 . . . . . . . . . . 6266 1 128 . 1 1 22 22 VAL HB H 1 2.015 0.006 . . . . . . . . . . 6266 1 129 . 1 1 22 22 VAL HG11 H 1 0.855 0.004 . . . . . . . . . . 6266 1 130 . 1 1 22 22 VAL HG12 H 1 0.855 0.004 . . . . . . . . . . 6266 1 131 . 1 1 22 22 VAL HG13 H 1 0.855 0.004 . . . . . . . . . . 6266 1 132 . 1 1 22 22 VAL HG21 H 1 0.918 0.007 . . . . . . . . . . 6266 1 133 . 1 1 22 22 VAL HG22 H 1 0.918 0.007 . . . . . . . . . . 6266 1 134 . 1 1 22 22 VAL HG23 H 1 0.918 0.007 . . . . . . . . . . 6266 1 135 . 1 1 23 23 LEU N N 15 123.062 0.2 . . . . . . . . . . 6266 1 136 . 1 1 23 23 LEU H H 1 7.590 0.002 . . . . . . . . . . 6266 1 137 . 1 1 23 23 LEU HA H 1 3.841 0.008 . . . . . . . . . . 6266 1 138 . 1 1 23 23 LEU HB2 H 1 1.233 0.005 . . . . . . . . . . 6266 1 139 . 1 1 23 23 LEU HB3 H 1 0.804 0.004 . . . . . . . . . . 6266 1 140 . 1 1 23 23 LEU HG H 1 1.414 0.002 . . . . . . . . . . 6266 1 141 . 1 1 23 23 LEU HD11 H 1 0.402 0.002 . . . . . . . . . . 6266 1 142 . 1 1 23 23 LEU HD12 H 1 0.402 0.002 . . . . . . . . . . 6266 1 143 . 1 1 23 23 LEU HD13 H 1 0.402 0.002 . . . . . . . . . . 6266 1 144 . 1 1 24 24 ASN N N 15 119.263 0.2 . . . . . . . . . . 6266 1 145 . 1 1 24 24 ASN H H 1 8.695 0.003 . . . . . . . . . . 6266 1 146 . 1 1 24 24 ASN HA H 1 4.407 0.003 . . . . . . . . . . 6266 1 147 . 1 1 24 24 ASN HB2 H 1 2.887 0.004 . . . . . . . . . . 6266 1 148 . 1 1 24 24 ASN HB3 H 1 2.805 0.005 . . . . . . . . . . 6266 1 149 . 1 1 24 24 ASN ND2 N 15 113.392 0.2 . . . . . . . . . . 6266 1 150 . 1 1 24 24 ASN HD21 H 1 7.638 0.004 . . . . . . . . . . 6266 1 151 . 1 1 24 24 ASN HD22 H 1 7.147 0.002 . . . . . . . . . . 6266 1 152 . 1 1 25 25 LYS N N 15 119.091 0.2 . . . . . . . . . . 6266 1 153 . 1 1 25 25 LYS H H 1 7.287 0.002 . . . . . . . . . . 6266 1 154 . 1 1 25 25 LYS HA H 1 3.974 0.004 . . . . . . . . . . 6266 1 155 . 1 1 25 25 LYS HB2 H 1 1.803 0.003 . . . . . . . . . . 6266 1 156 . 1 1 25 25 LYS HB3 H 1 1.741 0.003 . . . . . . . . . . 6266 1 157 . 1 1 25 25 LYS HG2 H 1 1.404 0.010 . . . . . . . . . . 6266 1 158 . 1 1 25 25 LYS HD2 H 1 2.224 0.635 . . . . . . . . . . 6266 1 159 . 1 1 25 25 LYS HE2 H 1 2.850 0.014 . . . . . . . . . . 6266 1 160 . 1 1 26 26 LEU N N 15 122.026 0.2 . . . . . . . . . . 6266 1 161 . 1 1 26 26 LEU H H 1 7.062 0.001 . . . . . . . . . . 6266 1 162 . 1 1 26 26 LEU HA H 1 4.008 0.004 . . . . . . . . . . 6266 1 163 . 1 1 26 26 LEU HB2 H 1 1.858 0.003 . . . . . . . . . . 6266 1 164 . 1 1 26 26 LEU HB3 H 1 1.379 0.002 . . . . . . . . . . 6266 1 165 . 1 1 26 26 LEU HG H 1 1.664 0.006 . . . . . . . . . . 6266 1 166 . 1 1 26 26 LEU HD11 H 1 0.309 0.001 . . . . . . . . . . 6266 1 167 . 1 1 26 26 LEU HD12 H 1 0.309 0.001 . . . . . . . . . . 6266 1 168 . 1 1 26 26 LEU HD13 H 1 0.309 0.001 . . . . . . . . . . 6266 1 169 . 1 1 26 26 LEU HD21 H 1 0.392 0.001 . . . . . . . . . . 6266 1 170 . 1 1 26 26 LEU HD22 H 1 0.392 0.001 . . . . . . . . . . 6266 1 171 . 1 1 26 26 LEU HD23 H 1 0.392 0.001 . . . . . . . . . . 6266 1 172 . 1 1 27 27 GLY N N 15 104.758 0.2 . . . . . . . . . . 6266 1 173 . 1 1 27 27 GLY H H 1 7.658 0.001 . . . . . . . . . . 6266 1 174 . 1 1 27 27 GLY HA2 H 1 4.258 0.003 . . . . . . . . . . 6266 1 175 . 1 1 27 27 GLY HA3 H 1 3.891 0.006 . . . . . . . . . . 6266 1 176 . 1 1 28 28 GLY N N 15 107.003 0.2 . . . . . . . . . . 6266 1 177 . 1 1 28 28 GLY H H 1 8.491 0.006 . . . . . . . . . . 6266 1 178 . 1 1 28 28 GLY HA2 H 1 3.872 0.02 . . . . . . . . . . 6266 1 179 . 1 1 29 29 VAL N N 15 111.324 0.003 . . . . . . . . . . 6266 1 180 . 1 1 29 29 VAL H H 1 7.802 0.004 . . . . . . . . . . 6266 1 181 . 1 1 29 29 VAL HA H 1 4.863 0.003 . . . . . . . . . . 6266 1 182 . 1 1 29 29 VAL HB H 1 1.954 0.002 . . . . . . . . . . 6266 1 183 . 1 1 29 29 VAL HG11 H 1 0.983 0.001 . . . . . . . . . . 6266 1 184 . 1 1 29 29 VAL HG12 H 1 0.983 0.001 . . . . . . . . . . 6266 1 185 . 1 1 29 29 VAL HG13 H 1 0.983 0.001 . . . . . . . . . . 6266 1 186 . 1 1 29 29 VAL HG21 H 1 0.873 0.001 . . . . . . . . . . 6266 1 187 . 1 1 29 29 VAL HG22 H 1 0.873 0.001 . . . . . . . . . . 6266 1 188 . 1 1 29 29 VAL HG23 H 1 0.873 0.001 . . . . . . . . . . 6266 1 189 . 1 1 30 30 LYS N N 15 124.446 0.006 . . . . . . . . . . 6266 1 190 . 1 1 30 30 LYS H H 1 8.190 0.003 . . . . . . . . . . 6266 1 191 . 1 1 30 30 LYS HA H 1 4.528 0.001 . . . . . . . . . . 6266 1 192 . 1 1 30 30 LYS HB2 H 1 1.801 0.004 . . . . . . . . . . 6266 1 193 . 1 1 30 30 LYS HB3 H 1 1.718 0.003 . . . . . . . . . . 6266 1 194 . 1 1 30 30 LYS HG2 H 1 1.378 0.002 . . . . . . . . . . 6266 1 195 . 1 1 30 30 LYS HG3 H 1 1.309 0.007 . . . . . . . . . . 6266 1 196 . 1 1 30 30 LYS HD2 H 1 1.567 0.02 . . . . . . . . . . 6266 1 197 . 1 1 30 30 LYS HE2 H 1 2.860 0.02 . . . . . . . . . . 6266 1 198 . 1 1 31 31 TYR N N 15 122.199 0.2 . . . . . . . . . . 6266 1 199 . 1 1 31 31 TYR H H 1 8.444 0.003 . . . . . . . . . . 6266 1 200 . 1 1 31 31 TYR HA H 1 5.869 0.003 . . . . . . . . . . 6266 1 201 . 1 1 31 31 TYR HB2 H 1 2.629 0.001 . . . . . . . . . . 6266 1 202 . 1 1 31 31 TYR HE1 H 1 6.712 0.001 . . . . . . . . . . 6266 1 203 . 1 1 31 31 TYR HD1 H 1 6.509 0.02 . . . . . . . . . . 6266 1 204 . 1 1 32 32 ASP N N 15 119.780 0.002 . . . . . . . . . . 6266 1 205 . 1 1 32 32 ASP H H 1 8.666 0.003 . . . . . . . . . . 6266 1 206 . 1 1 32 32 ASP HA H 1 4.912 0.02 . . . . . . . . . . 6266 1 207 . 1 1 32 32 ASP HB2 H 1 2.549 0.02 . . . . . . . . . . 6266 1 208 . 1 1 32 32 ASP HB3 H 1 2.419 0.002 . . . . . . . . . . 6266 1 209 . 1 1 33 33 ILE N N 15 125.652 0.2 . . . . . . . . . . 6266 1 210 . 1 1 33 33 ILE H H 1 8.949 0.005 . . . . . . . . . . 6266 1 211 . 1 1 33 33 ILE HA H 1 4.245 0.002 . . . . . . . . . . 6266 1 212 . 1 1 33 33 ILE HB H 1 1.858 0.016 . . . . . . . . . . 6266 1 213 . 1 1 33 33 ILE HG21 H 1 0.756 0.001 . . . . . . . . . . 6266 1 214 . 1 1 33 33 ILE HG22 H 1 0.756 0.001 . . . . . . . . . . 6266 1 215 . 1 1 33 33 ILE HG23 H 1 0.756 0.001 . . . . . . . . . . 6266 1 216 . 1 1 33 33 ILE HG12 H 1 1.767 0.003 . . . . . . . . . . 6266 1 217 . 1 1 33 33 ILE HG13 H 1 0.866 0.003 . . . . . . . . . . 6266 1 218 . 1 1 33 33 ILE HD11 H 1 0.913 0.003 . . . . . . . . . . 6266 1 219 . 1 1 33 33 ILE HD12 H 1 0.913 0.003 . . . . . . . . . . 6266 1 220 . 1 1 33 33 ILE HD13 H 1 0.913 0.003 . . . . . . . . . . 6266 1 221 . 1 1 34 34 ASP N N 15 130.833 0.2 . . . . . . . . . . 6266 1 222 . 1 1 34 34 ASP H H 1 8.971 0.005 . . . . . . . . . . 6266 1 223 . 1 1 34 34 ASP HA H 1 4.852 0.006 . . . . . . . . . . 6266 1 224 . 1 1 34 34 ASP HB2 H 1 2.877 0.004 . . . . . . . . . . 6266 1 225 . 1 1 34 34 ASP HB3 H 1 2.435 0.004 . . . . . . . . . . 6266 1 226 . 1 1 35 35 LEU N N 15 124.786 0.004 . . . . . . . . . . 6266 1 227 . 1 1 35 35 LEU H H 1 8.796 0.004 . . . . . . . . . . 6266 1 228 . 1 1 35 35 LEU HA H 1 4.195 0.004 . . . . . . . . . . 6266 1 229 . 1 1 35 35 LEU HB2 H 1 1.874 0.006 . . . . . . . . . . 6266 1 230 . 1 1 35 35 LEU HB3 H 1 1.480 0.005 . . . . . . . . . . 6266 1 231 . 1 1 35 35 LEU HG H 1 1.431 0.005 . . . . . . . . . . 6266 1 232 . 1 1 35 35 LEU HD11 H 1 0.765 0.018 . . . . . . . . . . 6266 1 233 . 1 1 35 35 LEU HD12 H 1 0.765 0.018 . . . . . . . . . . 6266 1 234 . 1 1 35 35 LEU HD13 H 1 0.765 0.018 . . . . . . . . . . 6266 1 235 . 1 1 35 35 LEU HD21 H 1 0.728 0.005 . . . . . . . . . . 6266 1 236 . 1 1 35 35 LEU HD22 H 1 0.728 0.005 . . . . . . . . . . 6266 1 237 . 1 1 35 35 LEU HD23 H 1 0.728 0.005 . . . . . . . . . . 6266 1 238 . 1 1 36 36 PRO HA H 1 4.170 0.02 . . . . . . . . . . 6266 1 239 . 1 1 36 36 PRO HB2 H 1 2.264 0.008 . . . . . . . . . . 6266 1 240 . 1 1 36 36 PRO HB3 H 1 1.663 0.001 . . . . . . . . . . 6266 1 241 . 1 1 36 36 PRO HG2 H 1 2.071 0.006 . . . . . . . . . . 6266 1 242 . 1 1 36 36 PRO HG3 H 1 1.889 0.001 . . . . . . . . . . 6266 1 243 . 1 1 36 36 PRO HD2 H 1 3.706 0.005 . . . . . . . . . . 6266 1 244 . 1 1 36 36 PRO HD3 H 1 4.172 0.003 . . . . . . . . . . 6266 1 245 . 1 1 37 37 ASN N N 15 110.630 0.2 . . . . . . . . . . 6266 1 246 . 1 1 37 37 ASN H H 1 7.159 0.001 . . . . . . . . . . 6266 1 247 . 1 1 37 37 ASN HA H 1 4.794 0.02 . . . . . . . . . . 6266 1 248 . 1 1 37 37 ASN HB2 H 1 2.702 0.012 . . . . . . . . . . 6266 1 249 . 1 1 37 37 ASN HB3 H 1 2.265 0.002 . . . . . . . . . . 6266 1 250 . 1 1 37 37 ASN ND2 N 15 119.776 0.003 . . . . . . . . . . 6266 1 251 . 1 1 37 37 ASN HD21 H 1 6.852 0.003 . . . . . . . . . . 6266 1 252 . 1 1 37 37 ASN HD22 H 1 9.083 0.003 . . . . . . . . . . 6266 1 253 . 1 1 38 38 LYS N N 15 120.645 0.2 . . . . . . . . . . 6266 1 254 . 1 1 38 38 LYS H H 1 8.266 0.002 . . . . . . . . . . 6266 1 255 . 1 1 38 38 LYS HA H 1 3.629 0.003 . . . . . . . . . . 6266 1 256 . 1 1 38 38 LYS HB2 H 1 2.419 0.004 . . . . . . . . . . 6266 1 257 . 1 1 38 38 LYS HB3 H 1 1.921 0.020 . . . . . . . . . . 6266 1 258 . 1 1 38 38 LYS HG2 H 1 1.450 0.012 . . . . . . . . . . 6266 1 259 . 1 1 38 38 LYS HE2 H 1 2.966 0.02 . . . . . . . . . . 6266 1 260 . 1 1 39 39 LYS N N 15 117.364 0.2 . . . . . . . . . . 6266 1 261 . 1 1 39 39 LYS H H 1 8.111 0.002 . . . . . . . . . . 6266 1 262 . 1 1 39 39 LYS HA H 1 5.540 0.003 . . . . . . . . . . 6266 1 263 . 1 1 39 39 LYS HB2 H 1 1.681 0.004 . . . . . . . . . . 6266 1 264 . 1 1 39 39 LYS HB3 H 1 1.500 0.003 . . . . . . . . . . 6266 1 265 . 1 1 39 39 LYS HG2 H 1 1.371 0.010 . . . . . . . . . . 6266 1 266 . 1 1 39 39 LYS HG3 H 1 1.188 0.002 . . . . . . . . . . 6266 1 267 . 1 1 39 39 LYS HD2 H 1 1.451 0.02 . . . . . . . . . . 6266 1 268 . 1 1 40 40 VAL N N 15 122.026 0.2 . . . . . . . . . . 6266 1 269 . 1 1 40 40 VAL H H 1 9.102 0.003 . . . . . . . . . . 6266 1 270 . 1 1 40 40 VAL HA H 1 4.851 0.002 . . . . . . . . . . 6266 1 271 . 1 1 40 40 VAL HB H 1 1.803 0.009 . . . . . . . . . . 6266 1 272 . 1 1 40 40 VAL HG11 H 1 0.864 0.002 . . . . . . . . . . 6266 1 273 . 1 1 40 40 VAL HG12 H 1 0.864 0.002 . . . . . . . . . . 6266 1 274 . 1 1 40 40 VAL HG13 H 1 0.864 0.002 . . . . . . . . . . 6266 1 275 . 1 1 40 40 VAL HG21 H 1 0.810 0.004 . . . . . . . . . . 6266 1 276 . 1 1 40 40 VAL HG22 H 1 0.810 0.004 . . . . . . . . . . 6266 1 277 . 1 1 40 40 VAL HG23 H 1 0.810 0.004 . . . . . . . . . . 6266 1 278 . 1 1 41 41 CYS N N 15 127.207 0.2 . . . . . . . . . . 6266 1 279 . 1 1 41 41 CYS H H 1 8.691 0.002 . . . . . . . . . . 6266 1 280 . 1 1 41 41 CYS HA H 1 5.482 0.002 . . . . . . . . . . 6266 1 281 . 1 1 41 41 CYS HB2 H 1 2.991 0.005 . . . . . . . . . . 6266 1 282 . 1 1 41 41 CYS HB3 H 1 2.930 0.007 . . . . . . . . . . 6266 1 283 . 1 1 42 42 ILE N N 15 126.688 0.2 . . . . . . . . . . 6266 1 284 . 1 1 42 42 ILE H H 1 9.528 0.001 . . . . . . . . . . 6266 1 285 . 1 1 42 42 ILE HA H 1 4.880 0.002 . . . . . . . . . . 6266 1 286 . 1 1 42 42 ILE HB H 1 1.941 0.001 . . . . . . . . . . 6266 1 287 . 1 1 42 42 ILE HG21 H 1 1.018 0.003 . . . . . . . . . . 6266 1 288 . 1 1 42 42 ILE HG22 H 1 1.018 0.003 . . . . . . . . . . 6266 1 289 . 1 1 42 42 ILE HG23 H 1 1.018 0.003 . . . . . . . . . . 6266 1 290 . 1 1 42 42 ILE HG12 H 1 0.855 0.025 . . . . . . . . . . 6266 1 291 . 1 1 42 42 ILE HG13 H 1 1.737 0.003 . . . . . . . . . . 6266 1 292 . 1 1 42 42 ILE HD11 H 1 0.800 0.017 . . . . . . . . . . 6266 1 293 . 1 1 42 42 ILE HD12 H 1 0.800 0.017 . . . . . . . . . . 6266 1 294 . 1 1 42 42 ILE HD13 H 1 0.800 0.017 . . . . . . . . . . 6266 1 295 . 1 1 43 43 GLU N N 15 131.349 0.001 . . . . . . . . . . 6266 1 296 . 1 1 43 43 GLU H H 1 9.515 0.02 . . . . . . . . . . 6266 1 297 . 1 1 43 43 GLU HA H 1 5.229 0.003 . . . . . . . . . . 6266 1 298 . 1 1 43 43 GLU HB2 H 1 2.043 0.005 . . . . . . . . . . 6266 1 299 . 1 1 43 43 GLU HB3 H 1 1.788 0.011 . . . . . . . . . . 6266 1 300 . 1 1 43 43 GLU HG2 H 1 2.059 0.007 . . . . . . . . . . 6266 1 301 . 1 1 44 44 SER N N 15 122.199 0.2 . . . . . . . . . . 6266 1 302 . 1 1 44 44 SER H H 1 8.658 0.02 . . . . . . . . . . 6266 1 303 . 1 1 44 44 SER HA H 1 4.779 0.02 . . . . . . . . . . 6266 1 304 . 1 1 44 44 SER HB2 H 1 4.297 0.003 . . . . . . . . . . 6266 1 305 . 1 1 44 44 SER HB3 H 1 3.871 0.004 . . . . . . . . . . 6266 1 306 . 1 1 45 45 GLU N N 15 121.508 0.2 . . . . . . . . . . 6266 1 307 . 1 1 45 45 GLU H H 1 8.934 0.004 . . . . . . . . . . 6266 1 308 . 1 1 45 45 GLU HA H 1 4.476 0.002 . . . . . . . . . . 6266 1 309 . 1 1 45 45 GLU HB2 H 1 1.585 0.002 . . . . . . . . . . 6266 1 310 . 1 1 45 45 GLU HG2 H 1 2.208 0.008 . . . . . . . . . . 6266 1 311 . 1 1 45 45 GLU HG3 H 1 2.110 0.02 . . . . . . . . . . 6266 1 312 . 1 1 46 46 HIS N N 15 120.472 0.2 . . . . . . . . . . 6266 1 313 . 1 1 46 46 HIS H H 1 8.320 0.02 . . . . . . . . . . 6266 1 314 . 1 1 46 46 HIS HA H 1 4.529 0.002 . . . . . . . . . . 6266 1 315 . 1 1 46 46 HIS HB2 H 1 2.783 0.004 . . . . . . . . . . 6266 1 316 . 1 1 46 46 HIS HD2 H 1 6.759 0.001 . . . . . . . . . . 6266 1 317 . 1 1 46 46 HIS HE1 H 1 7.660 0.02 . . . . . . . . . . 6266 1 318 . 1 1 47 47 SER N N 15 116.846 0.2 . . . . . . . . . . 6266 1 319 . 1 1 47 47 SER H H 1 8.875 0.005 . . . . . . . . . . 6266 1 320 . 1 1 47 47 SER HA H 1 4.261 0.007 . . . . . . . . . . 6266 1 321 . 1 1 47 47 SER HB2 H 1 4.048 0.002 . . . . . . . . . . 6266 1 322 . 1 1 47 47 SER HB3 H 1 4.236 0.009 . . . . . . . . . . 6266 1 323 . 1 1 48 48 MET N N 15 122.199 0.2 . . . . . . . . . . 6266 1 324 . 1 1 48 48 MET H H 1 8.804 0.002 . . . . . . . . . . 6266 1 325 . 1 1 48 48 MET HA H 1 3.259 0.013 . . . . . . . . . . 6266 1 326 . 1 1 48 48 MET HB2 H 1 1.428 0.006 . . . . . . . . . . 6266 1 327 . 1 1 48 48 MET HG2 H 1 1.624 0.02 . . . . . . . . . . 6266 1 328 . 1 1 48 48 MET HG3 H 1 1.296 0.001 . . . . . . . . . . 6266 1 329 . 1 1 49 49 ASP N N 15 116.846 0.2 . . . . . . . . . . 6266 1 330 . 1 1 49 49 ASP H H 1 8.263 0.001 . . . . . . . . . . 6266 1 331 . 1 1 49 49 ASP HA H 1 4.092 0.005 . . . . . . . . . . 6266 1 332 . 1 1 49 49 ASP HB2 H 1 2.436 0.006 . . . . . . . . . . 6266 1 333 . 1 1 50 50 THR N N 15 120.472 0.2 . . . . . . . . . . 6266 1 334 . 1 1 50 50 THR H H 1 7.946 0.007 . . . . . . . . . . 6266 1 335 . 1 1 50 50 THR HA H 1 3.785 0.004 . . . . . . . . . . 6266 1 336 . 1 1 50 50 THR HB H 1 4.196 0.004 . . . . . . . . . . 6266 1 337 . 1 1 50 50 THR HG21 H 1 0.853 0.003 . . . . . . . . . . 6266 1 338 . 1 1 50 50 THR HG22 H 1 0.853 0.003 . . . . . . . . . . 6266 1 339 . 1 1 50 50 THR HG23 H 1 0.853 0.003 . . . . . . . . . . 6266 1 340 . 1 1 51 51 LEU N N 15 125.307 0.2 . . . . . . . . . . 6266 1 341 . 1 1 51 51 LEU H H 1 7.874 0.001 . . . . . . . . . . 6266 1 342 . 1 1 51 51 LEU HA H 1 3.402 0.001 . . . . . . . . . . 6266 1 343 . 1 1 51 51 LEU HB2 H 1 1.924 0.013 . . . . . . . . . . 6266 1 344 . 1 1 51 51 LEU HB3 H 1 0.747 0.007 . . . . . . . . . . 6266 1 345 . 1 1 51 51 LEU HG H 1 1.628 0.012 . . . . . . . . . . 6266 1 346 . 1 1 51 51 LEU HD11 H 1 0.757 0.009 . . . . . . . . . . 6266 1 347 . 1 1 51 51 LEU HD12 H 1 0.757 0.009 . . . . . . . . . . 6266 1 348 . 1 1 51 51 LEU HD13 H 1 0.757 0.009 . . . . . . . . . . 6266 1 349 . 1 1 51 51 LEU HD21 H 1 0.569 0.001 . . . . . . . . . . 6266 1 350 . 1 1 51 51 LEU HD22 H 1 0.569 0.001 . . . . . . . . . . 6266 1 351 . 1 1 51 51 LEU HD23 H 1 0.569 0.001 . . . . . . . . . . 6266 1 352 . 1 1 52 52 LEU N N 15 121.657 0.012 . . . . . . . . . . 6266 1 353 . 1 1 52 52 LEU H H 1 8.910 0.005 . . . . . . . . . . 6266 1 354 . 1 1 52 52 LEU HA H 1 3.444 0.001 . . . . . . . . . . 6266 1 355 . 1 1 52 52 LEU HB2 H 1 1.815 0.003 . . . . . . . . . . 6266 1 356 . 1 1 52 52 LEU HB3 H 1 1.663 0.002 . . . . . . . . . . 6266 1 357 . 1 1 52 52 LEU HG H 1 1.455 0.02 . . . . . . . . . . 6266 1 358 . 1 1 52 52 LEU HD11 H 1 0.909 0.005 . . . . . . . . . . 6266 1 359 . 1 1 52 52 LEU HD12 H 1 0.909 0.005 . . . . . . . . . . 6266 1 360 . 1 1 52 52 LEU HD13 H 1 0.909 0.005 . . . . . . . . . . 6266 1 361 . 1 1 52 52 LEU HD21 H 1 0.873 0.012 . . . . . . . . . . 6266 1 362 . 1 1 52 52 LEU HD22 H 1 0.873 0.012 . . . . . . . . . . 6266 1 363 . 1 1 52 52 LEU HD23 H 1 0.873 0.012 . . . . . . . . . . 6266 1 364 . 1 1 53 53 ALA N N 15 119.263 0.2 . . . . . . . . . . 6266 1 365 . 1 1 53 53 ALA H H 1 7.779 0.002 . . . . . . . . . . 6266 1 366 . 1 1 53 53 ALA HA H 1 3.794 0.002 . . . . . . . . . . 6266 1 367 . 1 1 53 53 ALA HB1 H 1 1.344 0.02 . . . . . . . . . . 6266 1 368 . 1 1 53 53 ALA HB2 H 1 1.344 0.02 . . . . . . . . . . 6266 1 369 . 1 1 53 53 ALA HB3 H 1 1.344 0.02 . . . . . . . . . . 6266 1 370 . 1 1 54 54 THR N N 15 114.942 0.008 . . . . . . . . . . 6266 1 371 . 1 1 54 54 THR H H 1 7.556 0.001 . . . . . . . . . . 6266 1 372 . 1 1 54 54 THR HA H 1 3.552 0.005 . . . . . . . . . . 6266 1 373 . 1 1 54 54 THR HB H 1 3.984 0.002 . . . . . . . . . . 6266 1 374 . 1 1 54 54 THR HG21 H 1 0.874 0.004 . . . . . . . . . . 6266 1 375 . 1 1 54 54 THR HG22 H 1 0.874 0.004 . . . . . . . . . . 6266 1 376 . 1 1 54 54 THR HG23 H 1 0.874 0.004 . . . . . . . . . . 6266 1 377 . 1 1 55 55 LEU N N 15 120.299 0.2 . . . . . . . . . . 6266 1 378 . 1 1 55 55 LEU H H 1 8.097 0.004 . . . . . . . . . . 6266 1 379 . 1 1 55 55 LEU HA H 1 3.698 0.002 . . . . . . . . . . 6266 1 380 . 1 1 55 55 LEU HB2 H 1 1.631 0.003 . . . . . . . . . . 6266 1 381 . 1 1 55 55 LEU HB3 H 1 0.926 0.004 . . . . . . . . . . 6266 1 382 . 1 1 55 55 LEU HG H 1 1.251 0.001 . . . . . . . . . . 6266 1 383 . 1 1 55 55 LEU HD21 H 1 0.458 0.003 . . . . . . . . . . 6266 1 384 . 1 1 55 55 LEU HD22 H 1 0.458 0.003 . . . . . . . . . . 6266 1 385 . 1 1 55 55 LEU HD23 H 1 0.458 0.003 . . . . . . . . . . 6266 1 386 . 1 1 56 56 LYS N N 15 120.127 0.2 . . . . . . . . . . 6266 1 387 . 1 1 56 56 LYS H H 1 8.259 0.001 . . . . . . . . . . 6266 1 388 . 1 1 56 56 LYS HA H 1 3.870 0.005 . . . . . . . . . . 6266 1 389 . 1 1 56 56 LYS HB2 H 1 1.869 0.003 . . . . . . . . . . 6266 1 390 . 1 1 56 56 LYS HB3 H 1 1.712 0.012 . . . . . . . . . . 6266 1 391 . 1 1 56 56 LYS HG2 H 1 1.610 0.02 . . . . . . . . . . 6266 1 392 . 1 1 56 56 LYS HG3 H 1 1.351 0.004 . . . . . . . . . . 6266 1 393 . 1 1 56 56 LYS HD2 H 1 1.553 0.012 . . . . . . . . . . 6266 1 394 . 1 1 57 57 LYS N N 15 121.336 0.2 . . . . . . . . . . 6266 1 395 . 1 1 57 57 LYS H H 1 7.608 0.002 . . . . . . . . . . 6266 1 396 . 1 1 57 57 LYS HA H 1 4.069 0.007 . . . . . . . . . . 6266 1 397 . 1 1 57 57 LYS HB2 H 1 2.068 0.007 . . . . . . . . . . 6266 1 398 . 1 1 57 57 LYS HB3 H 1 1.880 0.005 . . . . . . . . . . 6266 1 399 . 1 1 57 57 LYS HG2 H 1 1.813 0.002 . . . . . . . . . . 6266 1 400 . 1 1 57 57 LYS HG3 H 1 1.388 0.001 . . . . . . . . . . 6266 1 401 . 1 1 57 57 LYS HD2 H 1 1.618 0.014 . . . . . . . . . . 6266 1 402 . 1 1 57 57 LYS HE2 H 1 2.842 0.014 . . . . . . . . . . 6266 1 403 . 1 1 58 58 THR N N 15 107.521 0.2 . . . . . . . . . . 6266 1 404 . 1 1 58 58 THR H H 1 7.482 0.004 . . . . . . . . . . 6266 1 405 . 1 1 58 58 THR HA H 1 4.067 0.005 . . . . . . . . . . 6266 1 406 . 1 1 58 58 THR HB H 1 3.978 0.008 . . . . . . . . . . 6266 1 407 . 1 1 58 58 THR HG21 H 1 1.171 0.003 . . . . . . . . . . 6266 1 408 . 1 1 58 58 THR HG22 H 1 1.171 0.003 . . . . . . . . . . 6266 1 409 . 1 1 58 58 THR HG23 H 1 1.171 0.003 . . . . . . . . . . 6266 1 410 . 1 1 58 58 THR HG1 H 1 4.340 0.005 . . . . . . . . . . 6266 1 411 . 1 1 59 59 GLY N N 15 108.730 0.2 . . . . . . . . . . 6266 1 412 . 1 1 59 59 GLY H H 1 7.823 0.002 . . . . . . . . . . 6266 1 413 . 1 1 59 59 GLY HA2 H 1 4.132 0.002 . . . . . . . . . . 6266 1 414 . 1 1 59 59 GLY HA3 H 1 3.702 0.003 . . . . . . . . . . 6266 1 415 . 1 1 60 60 LYS N N 15 118.745 0.2 . . . . . . . . . . 6266 1 416 . 1 1 60 60 LYS H H 1 7.282 0.001 . . . . . . . . . . 6266 1 417 . 1 1 60 60 LYS HA H 1 4.591 0.001 . . . . . . . . . . 6266 1 418 . 1 1 60 60 LYS HB2 H 1 1.740 0.001 . . . . . . . . . . 6266 1 419 . 1 1 60 60 LYS HB3 H 1 1.369 0.002 . . . . . . . . . . 6266 1 420 . 1 1 60 60 LYS HG2 H 1 1.126 0.003 . . . . . . . . . . 6266 1 421 . 1 1 60 60 LYS HG3 H 1 1.184 0.008 . . . . . . . . . . 6266 1 422 . 1 1 60 60 LYS HD2 H 1 1.546 0.014 . . . . . . . . . . 6266 1 423 . 1 1 60 60 LYS HD3 H 1 1.461 0.02 . . . . . . . . . . 6266 1 424 . 1 1 60 60 LYS HE2 H 1 2.969 0.011 . . . . . . . . . . 6266 1 425 . 1 1 60 60 LYS HE3 H 1 2.873 0.02 . . . . . . . . . . 6266 1 426 . 1 1 61 61 THR N N 15 119.091 0.2 . . . . . . . . . . 6266 1 427 . 1 1 61 61 THR H H 1 8.775 0.002 . . . . . . . . . . 6266 1 428 . 1 1 61 61 THR HA H 1 4.030 0.004 . . . . . . . . . . 6266 1 429 . 1 1 61 61 THR HB H 1 3.915 0.005 . . . . . . . . . . 6266 1 430 . 1 1 61 61 THR HG21 H 1 1.128 0.02 . . . . . . . . . . 6266 1 431 . 1 1 61 61 THR HG22 H 1 1.128 0.02 . . . . . . . . . . 6266 1 432 . 1 1 61 61 THR HG23 H 1 1.128 0.02 . . . . . . . . . . 6266 1 433 . 1 1 62 62 VAL N N 15 128.761 0.2 . . . . . . . . . . 6266 1 434 . 1 1 62 62 VAL H H 1 8.445 0.005 . . . . . . . . . . 6266 1 435 . 1 1 62 62 VAL HA H 1 5.180 0.003 . . . . . . . . . . 6266 1 436 . 1 1 62 62 VAL HB H 1 1.694 0.007 . . . . . . . . . . 6266 1 437 . 1 1 62 62 VAL HG11 H 1 0.883 0.003 . . . . . . . . . . 6266 1 438 . 1 1 62 62 VAL HG12 H 1 0.883 0.003 . . . . . . . . . . 6266 1 439 . 1 1 62 62 VAL HG13 H 1 0.883 0.003 . . . . . . . . . . 6266 1 440 . 1 1 62 62 VAL HG21 H 1 0.748 0.005 . . . . . . . . . . 6266 1 441 . 1 1 62 62 VAL HG22 H 1 0.748 0.005 . . . . . . . . . . 6266 1 442 . 1 1 62 62 VAL HG23 H 1 0.748 0.005 . . . . . . . . . . 6266 1 443 . 1 1 63 63 SER N N 15 120.399 0.2 . . . . . . . . . . 6266 1 444 . 1 1 63 63 SER H H 1 8.998 0.001 . . . . . . . . . . 6266 1 445 . 1 1 63 63 SER HA H 1 4.764 0.008 . . . . . . . . . . 6266 1 446 . 1 1 63 63 SER HB2 H 1 3.766 0.002 . . . . . . . . . . 6266 1 447 . 1 1 63 63 SER HB3 H 1 3.691 0.003 . . . . . . . . . . 6266 1 448 . 1 1 64 64 TYR N N 15 126.066 0.060 . . . . . . . . . . 6266 1 449 . 1 1 64 64 TYR H H 1 9.291 0.005 . . . . . . . . . . 6266 1 450 . 1 1 64 64 TYR HA H 1 4.472 0.004 . . . . . . . . . . 6266 1 451 . 1 1 64 64 TYR HB2 H 1 2.857 0.011 . . . . . . . . . . 6266 1 452 . 1 1 64 64 TYR HE1 H 1 6.609 0.002 . . . . . . . . . . 6266 1 453 . 1 1 64 64 TYR HD1 H 1 6.364 0.02 . . . . . . . . . . 6266 1 454 . 1 1 65 65 LEU N N 15 129.451 0.2 . . . . . . . . . . 6266 1 455 . 1 1 65 65 LEU H H 1 8.196 0.007 . . . . . . . . . . 6266 1 456 . 1 1 65 65 LEU HA H 1 4.194 0.005 . . . . . . . . . . 6266 1 457 . 1 1 65 65 LEU HB2 H 1 1.245 0.001 . . . . . . . . . . 6266 1 458 . 1 1 65 65 LEU HG H 1 1.346 0.002 . . . . . . . . . . 6266 1 459 . 1 1 65 65 LEU HD11 H 1 0.650 0.02 . . . . . . . . . . 6266 1 460 . 1 1 65 65 LEU HD12 H 1 0.650 0.02 . . . . . . . . . . 6266 1 461 . 1 1 65 65 LEU HD13 H 1 0.650 0.02 . . . . . . . . . . 6266 1 462 . 1 1 65 65 LEU HD21 H 1 0.668 0.001 . . . . . . . . . . 6266 1 463 . 1 1 65 65 LEU HD22 H 1 0.668 0.001 . . . . . . . . . . 6266 1 464 . 1 1 65 65 LEU HD23 H 1 0.668 0.001 . . . . . . . . . . 6266 1 465 . 1 1 66 66 GLY N N 15 106.140 0.2 . . . . . . . . . . 6266 1 466 . 1 1 66 66 GLY H H 1 5.810 0.001 . . . . . . . . . . 6266 1 467 . 1 1 66 66 GLY HA2 H 1 3.887 0.003 . . . . . . . . . . 6266 1 468 . 1 1 66 66 GLY HA3 H 1 3.281 0.003 . . . . . . . . . . 6266 1 469 . 1 1 67 67 LEU N N 15 120.127 0.2 . . . . . . . . . . 6266 1 470 . 1 1 67 67 LEU H H 1 7.852 0.001 . . . . . . . . . . 6266 1 471 . 1 1 67 67 LEU HA H 1 4.640 0.003 . . . . . . . . . . 6266 1 472 . 1 1 67 67 LEU HB2 H 1 1.509 0.009 . . . . . . . . . . 6266 1 473 . 1 1 67 67 LEU HB3 H 1 1.445 0.006 . . . . . . . . . . 6266 1 474 . 1 1 67 67 LEU HG H 1 1.486 0.005 . . . . . . . . . . 6266 1 475 . 1 1 67 67 LEU HD11 H 1 0.729 0.001 . . . . . . . . . . 6266 1 476 . 1 1 67 67 LEU HD12 H 1 0.729 0.001 . . . . . . . . . . 6266 1 477 . 1 1 67 67 LEU HD13 H 1 0.729 0.001 . . . . . . . . . . 6266 1 478 . 1 1 67 67 LEU HD21 H 1 0.665 0.009 . . . . . . . . . . 6266 1 479 . 1 1 67 67 LEU HD22 H 1 0.665 0.009 . . . . . . . . . . 6266 1 480 . 1 1 67 67 LEU HD23 H 1 0.665 0.009 . . . . . . . . . . 6266 1 481 . 1 1 68 68 GLU N N 15 124.616 0.2 . . . . . . . . . . 6266 1 482 . 1 1 68 68 GLU H H 1 8.395 0.02 . . . . . . . . . . 6266 1 483 . 1 1 68 68 GLU HA H 1 4.181 0.013 . . . . . . . . . . 6266 1 484 . 1 1 68 68 GLU HB2 H 1 1.882 0.004 . . . . . . . . . . 6266 1 485 . 1 1 68 68 GLU HB3 H 1 1.757 0.001 . . . . . . . . . . 6266 1 486 . 1 1 68 68 GLU HG2 H 1 2.150 0.009 . . . . . . . . . . 6266 1 stop_ save_