data_6481 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6481 _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 . . . 6481 2 I. Bertini . . . 6481 3 F. Cantini . . . 6481 4 M. Migliardi . . . 6481 5 A. Rosato . . . 6481 6 S. Wang . . . 6481 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6481 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 68 6481 '1H chemical shifts' 455 6481 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 . 6481 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6382 'COPPER FORM A69P MUTANT' 6481 BMRB 6480 'CU(I) FORM' 6481 BMRB 6483 'APO FORM A69P MUTANT' 6481 PDB 1YJU 'BMRB Entry Tracking System' 6481 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6481 _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 . . . 6481 1 2 I. Bertini . . . 6481 1 3 F. Cantini . . . 6481 1 4 M. Migliardi . . . 6481 1 5 A. Rosato . . . 6481 1 6 S. Wang . . . 6481 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID copper(I) 6481 1 'metal homeostasis' 6481 1 metallochaperone 6481 1 'protein-protein interaction' 6481 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ATPase_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ATPase_1 _Assembly.Entry_ID 6481 _Assembly.ID 1 _Assembly.Name 'Copper-transporting ATPase 1(E.C.3.6.3.4)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all 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 6481 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 . . . . . 6481 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 . PDB 1YJU . . . . . . 6481 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 6481 1 'Copper-transporting ATPase 1(E.C.3.6.3.4)' system 6481 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ATPase_1 _Entity.Sf_category entity _Entity.Sf_framecode ATPase_1 _Entity.Entry_ID 6481 _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 TIESLGFEASLVKIE ; _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 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 6480 . ATPase_1 . . . . . 100.00 75 100.00 100.00 9.21e-46 . . . . 6481 1 2 no BMRB 6482 . ATPase_1 . . . . . 100.00 75 98.67 98.67 6.12e-45 . . . . 6481 1 3 no BMRB 6483 . ATPase_1 . . . . . 100.00 75 98.67 98.67 6.12e-45 . . . . 6481 1 4 no PDB 1YJR . "Solution Structure Of The Apo Form Of The Sixth Soluble Domain A69p Mutant Of Menkes Protein" . . . . . 100.00 75 98.67 98.67 6.12e-45 . . . . 6481 1 5 no PDB 1YJT . "Solution Structure Of The Cu(I) Form Of The Sixth Soluble Domain A69p Mutant Of Menkes Protein" . . . . . 100.00 75 98.67 98.67 6.12e-45 . . . . 6481 1 6 no PDB 1YJU . "Solution Structure Of The Apo Form Of The Sixth Soluble Domain Of Menkes Protein" . . . . . 100.00 75 100.00 100.00 9.21e-46 . . . . 6481 1 7 no PDB 1YJV . "Solution Structure Of The Cu(i) Form Of The Sixth Soluble Domain Of Menkes Protein" . . . . . 100.00 75 100.00 100.00 9.21e-46 . . . . 6481 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 6481 1 'Copper-transporting ATPase 1' common 6481 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 . 6481 1 2 . GLY . 6481 1 3 . ASP . 6481 1 4 . GLY . 6481 1 5 . VAL . 6481 1 6 . LEU . 6481 1 7 . GLU . 6481 1 8 . LEU . 6481 1 9 . VAL . 6481 1 10 . VAL . 6481 1 11 . ARG . 6481 1 12 . GLY . 6481 1 13 . MET . 6481 1 14 . THR . 6481 1 15 . CYS . 6481 1 16 . ALA . 6481 1 17 . SER . 6481 1 18 . CYS . 6481 1 19 . VAL . 6481 1 20 . HIS . 6481 1 21 . LYS . 6481 1 22 . ILE . 6481 1 23 . GLU . 6481 1 24 . SER . 6481 1 25 . SER . 6481 1 26 . LEU . 6481 1 27 . THR . 6481 1 28 . LYS . 6481 1 29 . HIS . 6481 1 30 . ARG . 6481 1 31 . GLY . 6481 1 32 . ILE . 6481 1 33 . LEU . 6481 1 34 . TYR . 6481 1 35 . CYS . 6481 1 36 . SER . 6481 1 37 . VAL . 6481 1 38 . ALA . 6481 1 39 . LEU . 6481 1 40 . ALA . 6481 1 41 . THR . 6481 1 42 . ASN . 6481 1 43 . LYS . 6481 1 44 . ALA . 6481 1 45 . HIS . 6481 1 46 . ILE . 6481 1 47 . LYS . 6481 1 48 . TYR . 6481 1 49 . ASP . 6481 1 50 . PRO . 6481 1 51 . GLU . 6481 1 52 . ILE . 6481 1 53 . ILE . 6481 1 54 . GLY . 6481 1 55 . PRO . 6481 1 56 . ARG . 6481 1 57 . ASP . 6481 1 58 . ILE . 6481 1 59 . ILE . 6481 1 60 . HIS . 6481 1 61 . THR . 6481 1 62 . ILE . 6481 1 63 . GLU . 6481 1 64 . SER . 6481 1 65 . LEU . 6481 1 66 . GLY . 6481 1 67 . PHE . 6481 1 68 . GLU . 6481 1 69 . ALA . 6481 1 70 . SER . 6481 1 71 . LEU . 6481 1 72 . VAL . 6481 1 73 . LYS . 6481 1 74 . ILE . 6481 1 75 . GLU . 6481 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 6481 1 . GLY 2 2 6481 1 . ASP 3 3 6481 1 . GLY 4 4 6481 1 . VAL 5 5 6481 1 . LEU 6 6 6481 1 . GLU 7 7 6481 1 . LEU 8 8 6481 1 . VAL 9 9 6481 1 . VAL 10 10 6481 1 . ARG 11 11 6481 1 . GLY 12 12 6481 1 . MET 13 13 6481 1 . THR 14 14 6481 1 . CYS 15 15 6481 1 . ALA 16 16 6481 1 . SER 17 17 6481 1 . CYS 18 18 6481 1 . VAL 19 19 6481 1 . HIS 20 20 6481 1 . LYS 21 21 6481 1 . ILE 22 22 6481 1 . GLU 23 23 6481 1 . SER 24 24 6481 1 . SER 25 25 6481 1 . LEU 26 26 6481 1 . THR 27 27 6481 1 . LYS 28 28 6481 1 . HIS 29 29 6481 1 . ARG 30 30 6481 1 . GLY 31 31 6481 1 . ILE 32 32 6481 1 . LEU 33 33 6481 1 . TYR 34 34 6481 1 . CYS 35 35 6481 1 . SER 36 36 6481 1 . VAL 37 37 6481 1 . ALA 38 38 6481 1 . LEU 39 39 6481 1 . ALA 40 40 6481 1 . THR 41 41 6481 1 . ASN 42 42 6481 1 . LYS 43 43 6481 1 . ALA 44 44 6481 1 . HIS 45 45 6481 1 . ILE 46 46 6481 1 . LYS 47 47 6481 1 . TYR 48 48 6481 1 . ASP 49 49 6481 1 . PRO 50 50 6481 1 . GLU 51 51 6481 1 . ILE 52 52 6481 1 . ILE 53 53 6481 1 . GLY 54 54 6481 1 . PRO 55 55 6481 1 . ARG 56 56 6481 1 . ASP 57 57 6481 1 . ILE 58 58 6481 1 . ILE 59 59 6481 1 . HIS 60 60 6481 1 . THR 61 61 6481 1 . ILE 62 62 6481 1 . GLU 63 63 6481 1 . SER 64 64 6481 1 . LEU 65 65 6481 1 . GLY 66 66 6481 1 . PHE 67 67 6481 1 . GLU 68 68 6481 1 . ALA 69 69 6481 1 . SER 70 70 6481 1 . LEU 71 71 6481 1 . VAL 72 72 6481 1 . LYS 73 73 6481 1 . ILE 74 74 6481 1 . GLU 75 75 6481 1 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 6481 _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 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6481 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 6481 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6481 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6481 _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 . . . . 6481 1 2 DTT . . . . . . . 5 . . mM . . . . 6481 1 3 'phosphate buffer' . . . . . . . 100 . . mM . . . . 6481 1 4 H2O . . . . . . . 90 . . % . . . . 6481 1 5 D2O . . . . . . . 10 . . % . . . . 6481 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6481 _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 . . . . 6481 2 2 DTT . . . . . . . 5 . . mM . . . . 6481 2 3 'phosphate buffer' . . . . . . . 100 . . mM . . . . 6481 2 4 H2O . . . . . . . 90 . . % . . . . 6481 2 5 D2O . . . . . . . 10 . . % . . . . 6481 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6481 _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 . . . . 6481 3 2 DTT . . . . . . . 5 . . mM . . . . 6481 3 3 'phosphate buffer' . . . . . . . 100 . . mM . . . . 6481 3 4 H2O . . . . . . . 90 . . % . . . . 6481 3 5 D2O . . . . . . . 10 . . % . . . . 6481 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 6481 _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 6481 1 pH 7 . pH 6481 1 pressure 1 . atm 6481 1 temperature 298 . K 6481 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6481 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6481 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 6481 _Software.ID 2 _Software.Name CARA _Software.Version 1.2 _Software.Details ; Keller, Rochus (2004): the computer aided resonance tutorial ISBN 3-85600-112-3, first edition ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6481 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6481 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6481 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6481 _Software.ID 4 _Software.Name AMBER _Software.Version 5.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6481 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 6481 _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 6481 _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 . . . 6481 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 6481 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6481 1 2 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6481 1 3 CBCACONH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6481 1 4 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6481 1 5 HNCACO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6481 1 6 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6481 1 7 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6481 1 8 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6481 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 6481 _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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6481 _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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6481 _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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6481 _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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6481 _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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6481 _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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6481 _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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6481 _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 . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6481 _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 . . . . . . . . . 6481 1 N 15 Urea 'amide nitrogen' . . . . ppm . . direct 1.0 . . . . . . . . . 6481 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 6481 _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 . 6481 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 8.218 0.02 . . . . . . . . . . 6481 1 2 . 1 1 3 3 ASP HA H 1 4.530 0.02 . . . . . . . . . . 6481 1 3 . 1 1 3 3 ASP HB2 H 1 2.469 0.02 . . . . . . . . . . 6481 1 4 . 1 1 3 3 ASP N N 15 118.989 0.2 . . . . . . . . . . 6481 1 5 . 1 1 4 4 GLY H H 1 8.281 0.02 . . . . . . . . . . 6481 1 6 . 1 1 4 4 GLY HA2 H 1 2.887 0.02 . . . . . . . . . . 6481 1 7 . 1 1 4 4 GLY HA3 H 1 3.616 0.02 . . . . . . . . . . 6481 1 8 . 1 1 4 4 GLY N N 15 108.950 0.2 . . . . . . . . . . 6481 1 9 . 1 1 5 5 VAL H H 1 8.046 0.02 . . . . . . . . . . 6481 1 10 . 1 1 5 5 VAL HA H 1 4.935 0.02 . . . . . . . . . . 6481 1 11 . 1 1 5 5 VAL HB H 1 1.822 0.02 . . . . . . . . . . 6481 1 12 . 1 1 5 5 VAL HG11 H 1 0.769 0.02 . . . . . . . . . . 6481 1 13 . 1 1 5 5 VAL HG12 H 1 0.769 0.02 . . . . . . . . . . 6481 1 14 . 1 1 5 5 VAL HG13 H 1 0.769 0.02 . . . . . . . . . . 6481 1 15 . 1 1 5 5 VAL HG21 H 1 0.725 0.02 . . . . . . . . . . 6481 1 16 . 1 1 5 5 VAL HG22 H 1 0.725 0.02 . . . . . . . . . . 6481 1 17 . 1 1 5 5 VAL HG23 H 1 0.725 0.02 . . . . . . . . . . 6481 1 18 . 1 1 5 5 VAL N N 15 120.560 0.2 . . . . . . . . . . 6481 1 19 . 1 1 6 6 LEU H H 1 9.327 0.017 . . . . . . . . . . 6481 1 20 . 1 1 6 6 LEU HA H 1 4.826 0.02 . . . . . . . . . . 6481 1 21 . 1 1 6 6 LEU HB2 H 1 1.594 0.02 . . . . . . . . . . 6481 1 22 . 1 1 6 6 LEU HB3 H 1 1.334 0.02 . . . . . . . . . . 6481 1 23 . 1 1 6 6 LEU HG H 1 0.800 0.02 . . . . . . . . . . 6481 1 24 . 1 1 6 6 LEU HD11 H 1 0.554 0.02 . . . . . . . . . . 6481 1 25 . 1 1 6 6 LEU HD12 H 1 0.554 0.02 . . . . . . . . . . 6481 1 26 . 1 1 6 6 LEU HD13 H 1 0.554 0.02 . . . . . . . . . . 6481 1 27 . 1 1 6 6 LEU HD21 H 1 0.590 0.02 . . . . . . . . . . 6481 1 28 . 1 1 6 6 LEU HD22 H 1 0.590 0.02 . . . . . . . . . . 6481 1 29 . 1 1 6 6 LEU HD23 H 1 0.590 0.02 . . . . . . . . . . 6481 1 30 . 1 1 6 6 LEU N N 15 128.550 0.2 . . . . . . . . . . 6481 1 31 . 1 1 7 7 GLU H H 1 8.541 0.02 . . . . . . . . . . 6481 1 32 . 1 1 7 7 GLU HA H 1 5.269 0.02 . . . . . . . . . . 6481 1 33 . 1 1 7 7 GLU HB2 H 1 1.851 0.02 . . . . . . . . . . 6481 1 34 . 1 1 7 7 GLU HG2 H 1 1.963 0.02 . . . . . . . . . . 6481 1 35 . 1 1 7 7 GLU HG3 H 1 2.061 0.02 . . . . . . . . . . 6481 1 36 . 1 1 7 7 GLU N N 15 125.176 0.011 . . . . . . . . . . 6481 1 37 . 1 1 8 8 LEU H H 1 8.616 0.02 . . . . . . . . . . 6481 1 38 . 1 1 8 8 LEU HA H 1 5.200 0.02 . . . . . . . . . . 6481 1 39 . 1 1 8 8 LEU HB2 H 1 1.259 0.02 . . . . . . . . . . 6481 1 40 . 1 1 8 8 LEU HG H 1 1.164 0.02 . . . . . . . . . . 6481 1 41 . 1 1 8 8 LEU HD11 H 1 0.588 0.02 . . . . . . . . . . 6481 1 42 . 1 1 8 8 LEU HD12 H 1 0.588 0.02 . . . . . . . . . . 6481 1 43 . 1 1 8 8 LEU HD13 H 1 0.588 0.02 . . . . . . . . . . 6481 1 44 . 1 1 8 8 LEU HD21 H 1 0.397 0.002 . . . . . . . . . . 6481 1 45 . 1 1 8 8 LEU HD22 H 1 0.397 0.002 . . . . . . . . . . 6481 1 46 . 1 1 8 8 LEU HD23 H 1 0.397 0.002 . . . . . . . . . . 6481 1 47 . 1 1 8 8 LEU N N 15 121.184 0.2 . . . . . . . . . . 6481 1 48 . 1 1 9 9 VAL H H 1 8.808 0.02 . . . . . . . . . . 6481 1 49 . 1 1 9 9 VAL HA H 1 4.550 0.02 . . . . . . . . . . 6481 1 50 . 1 1 9 9 VAL HB H 1 1.781 0.02 . . . . . . . . . . 6481 1 51 . 1 1 9 9 VAL HG11 H 1 0.832 0.005 . . . . . . . . . . 6481 1 52 . 1 1 9 9 VAL HG12 H 1 0.832 0.005 . . . . . . . . . . 6481 1 53 . 1 1 9 9 VAL HG13 H 1 0.832 0.005 . . . . . . . . . . 6481 1 54 . 1 1 9 9 VAL HG21 H 1 0.793 0.001 . . . . . . . . . . 6481 1 55 . 1 1 9 9 VAL HG22 H 1 0.793 0.001 . . . . . . . . . . 6481 1 56 . 1 1 9 9 VAL HG23 H 1 0.793 0.001 . . . . . . . . . . 6481 1 57 . 1 1 9 9 VAL N N 15 121.184 0.2 . . . . . . . . . . 6481 1 58 . 1 1 10 10 VAL H H 1 8.613 0.02 . . . . . . . . . . 6481 1 59 . 1 1 10 10 VAL HA H 1 4.743 0.02 . . . . . . . . . . 6481 1 60 . 1 1 10 10 VAL HB H 1 1.520 0.007 . . . . . . . . . . 6481 1 61 . 1 1 10 10 VAL HG21 H 1 0.540 0.02 . . . . . . . . . . 6481 1 62 . 1 1 10 10 VAL HG22 H 1 0.540 0.02 . . . . . . . . . . 6481 1 63 . 1 1 10 10 VAL HG23 H 1 0.540 0.02 . . . . . . . . . . 6481 1 64 . 1 1 10 10 VAL N N 15 127.052 0.2 . . . . . . . . . . 6481 1 65 . 1 1 11 11 ARG H H 1 9.176 0.02 . . . . . . . . . . 6481 1 66 . 1 1 11 11 ARG HA H 1 4.659 0.02 . . . . . . . . . . 6481 1 67 . 1 1 11 11 ARG HB2 H 1 1.781 0.003 . . . . . . . . . . 6481 1 68 . 1 1 11 11 ARG HG2 H 1 1.628 0.003 . . . . . . . . . . 6481 1 69 . 1 1 11 11 ARG HG3 H 1 1.456 0.02 . . . . . . . . . . 6481 1 70 . 1 1 11 11 ARG N N 15 126.552 0.2 . . . . . . . . . . 6481 1 71 . 1 1 12 12 GLY H H 1 8.425 0.02 . . . . . . . . . . 6481 1 72 . 1 1 12 12 GLY HA2 H 1 3.648 0.037 . . . . . . . . . . 6481 1 73 . 1 1 12 12 GLY N N 15 108.540 0.2 . . . . . . . . . . 6481 1 74 . 1 1 13 13 MET H H 1 8.737 0.02 . . . . . . . . . . 6481 1 75 . 1 1 13 13 MET HA H 1 4.811 0.02 . . . . . . . . . . 6481 1 76 . 1 1 13 13 MET HB2 H 1 1.368 0.02 . . . . . . . . . . 6481 1 77 . 1 1 13 13 MET HB3 H 1 1.482 0.02 . . . . . . . . . . 6481 1 78 . 1 1 13 13 MET HG2 H 1 2.187 0.02 . . . . . . . . . . 6481 1 79 . 1 1 13 13 MET HG3 H 1 1.968 0.02 . . . . . . . . . . 6481 1 80 . 1 1 13 13 MET HE1 H 1 1.671 0.02 . . . . . . . . . . 6481 1 81 . 1 1 13 13 MET HE2 H 1 1.671 0.02 . . . . . . . . . . 6481 1 82 . 1 1 13 13 MET HE3 H 1 1.671 0.02 . . . . . . . . . . 6481 1 83 . 1 1 13 13 MET N N 15 119.936 0.2 . . . . . . . . . . 6481 1 84 . 1 1 15 15 CYS H H 1 8.585 0.02 . . . . . . . . . . 6481 1 85 . 1 1 15 15 CYS HA H 1 4.910 0.02 . . . . . . . . . . 6481 1 86 . 1 1 15 15 CYS HB2 H 1 3.208 0.02 . . . . . . . . . . 6481 1 87 . 1 1 15 15 CYS HB3 H 1 3.023 0.02 . . . . . . . . . . 6481 1 88 . 1 1 15 15 CYS N N 15 121.808 0.2 . . . . . . . . . . 6481 1 89 . 1 1 16 16 ALA HA H 1 3.999 0.02 . . . . . . . . . . 6481 1 90 . 1 1 16 16 ALA HB1 H 1 1.384 0.02 . . . . . . . . . . 6481 1 91 . 1 1 16 16 ALA HB2 H 1 1.384 0.02 . . . . . . . . . . 6481 1 92 . 1 1 16 16 ALA HB3 H 1 1.384 0.02 . . . . . . . . . . 6481 1 93 . 1 1 17 17 SER HA H 1 4.325 0.02 . . . . . . . . . . 6481 1 94 . 1 1 17 17 SER HB2 H 1 4.020 0.02 . . . . . . . . . . 6481 1 95 . 1 1 17 17 SER HB3 H 1 3.947 0.02 . . . . . . . . . . 6481 1 96 . 1 1 18 18 CYS H H 1 7.814 0.02 . . . . . . . . . . 6481 1 97 . 1 1 18 18 CYS HA H 1 3.930 0.02 . . . . . . . . . . 6481 1 98 . 1 1 18 18 CYS HB2 H 1 3.211 0.02 . . . . . . . . . . 6481 1 99 . 1 1 18 18 CYS HB3 H 1 2.839 0.02 . . . . . . . . . . 6481 1 100 . 1 1 18 18 CYS N N 15 125.803 0.2 . . . . . . . . . . 6481 1 101 . 1 1 19 19 VAL H H 1 6.670 0.02 . . . . . . . . . . 6481 1 102 . 1 1 19 19 VAL HA H 1 3.069 0.02 . . . . . . . . . . 6481 1 103 . 1 1 19 19 VAL HB H 1 2.149 0.02 . . . . . . . . . . 6481 1 104 . 1 1 19 19 VAL HG11 H 1 0.850 0.02 . . . . . . . . . . 6481 1 105 . 1 1 19 19 VAL HG12 H 1 0.850 0.02 . . . . . . . . . . 6481 1 106 . 1 1 19 19 VAL HG13 H 1 0.850 0.02 . . . . . . . . . . 6481 1 107 . 1 1 19 19 VAL HG21 H 1 0.768 0.02 . . . . . . . . . . 6481 1 108 . 1 1 19 19 VAL HG22 H 1 0.768 0.02 . . . . . . . . . . 6481 1 109 . 1 1 19 19 VAL HG23 H 1 0.768 0.02 . . . . . . . . . . 6481 1 110 . 1 1 19 19 VAL N N 15 117.439 0.2 . . . . . . . . . . 6481 1 111 . 1 1 20 20 HIS H H 1 7.766 0.02 . . . . . . . . . . 6481 1 112 . 1 1 20 20 HIS HA H 1 4.340 0.02 . . . . . . . . . . 6481 1 113 . 1 1 20 20 HIS HB2 H 1 3.147 0.02 . . . . . . . . . . 6481 1 114 . 1 1 20 20 HIS N N 15 116.457 0.2 . . . . . . . . . . 6481 1 115 . 1 1 21 21 LYS H H 1 8.219 0.02 . . . . . . . . . . 6481 1 116 . 1 1 21 21 LYS HA H 1 3.869 0.02 . . . . . . . . . . 6481 1 117 . 1 1 21 21 LYS HB2 H 1 2.058 0.02 . . . . . . . . . . 6481 1 118 . 1 1 21 21 LYS HG2 H 1 1.562 0.02 . . . . . . . . . . 6481 1 119 . 1 1 21 21 LYS HG3 H 1 1.426 0.02 . . . . . . . . . . 6481 1 120 . 1 1 21 21 LYS N N 15 121.309 0.2 . . . . . . . . . . 6481 1 121 . 1 1 22 22 ILE H H 1 7.634 0.02 . . . . . . . . . . 6481 1 122 . 1 1 22 22 ILE HA H 1 3.350 0.02 . . . . . . . . . . 6481 1 123 . 1 1 22 22 ILE HB H 1 1.477 0.02 . . . . . . . . . . 6481 1 124 . 1 1 22 22 ILE HG21 H 1 0.278 0.02 . . . . . . . . . . 6481 1 125 . 1 1 22 22 ILE HG22 H 1 0.278 0.02 . . . . . . . . . . 6481 1 126 . 1 1 22 22 ILE HG23 H 1 0.278 0.02 . . . . . . . . . . 6481 1 127 . 1 1 22 22 ILE HG12 H 1 0.439 0.02 . . . . . . . . . . 6481 1 128 . 1 1 22 22 ILE HG13 H 1 0.588 0.02 . . . . . . . . . . 6481 1 129 . 1 1 22 22 ILE HD11 H 1 -0.146 0.02 . . . . . . . . . . 6481 1 130 . 1 1 22 22 ILE HD12 H 1 -0.146 0.02 . . . . . . . . . . 6481 1 131 . 1 1 22 22 ILE HD13 H 1 -0.146 0.02 . . . . . . . . . . 6481 1 132 . 1 1 22 22 ILE N N 15 118.869 0.2 . . . . . . . . . . 6481 1 133 . 1 1 23 23 GLU H H 1 8.575 0.02 . . . . . . . . . . 6481 1 134 . 1 1 23 23 GLU HA H 1 3.648 0.02 . . . . . . . . . . 6481 1 135 . 1 1 23 23 GLU HB2 H 1 1.905 0.02 . . . . . . . . . . 6481 1 136 . 1 1 23 23 GLU HB3 H 1 1.846 0.02 . . . . . . . . . . 6481 1 137 . 1 1 23 23 GLU HG2 H 1 2.390 0.02 . . . . . . . . . . 6481 1 138 . 1 1 23 23 GLU N N 15 117.314 0.2 . . . . . . . . . . 6481 1 139 . 1 1 24 24 SER H H 1 8.514 0.02 . . . . . . . . . . 6481 1 140 . 1 1 24 24 SER HA H 1 3.935 0.02 . . . . . . . . . . 6481 1 141 . 1 1 24 24 SER HB2 H 1 3.630 0.02 . . . . . . . . . . 6481 1 142 . 1 1 24 24 SER HB3 H 1 3.561 0.02 . . . . . . . . . . 6481 1 143 . 1 1 24 24 SER N N 15 113.195 0.2 . . . . . . . . . . 6481 1 144 . 1 1 25 25 SER H H 1 7.292 0.02 . . . . . . . . . . 6481 1 145 . 1 1 25 25 SER HA H 1 4.166 0.02 . . . . . . . . . . 6481 1 146 . 1 1 25 25 SER HB2 H 1 3.859 0.02 . . . . . . . . . . 6481 1 147 . 1 1 25 25 SER HB3 H 1 3.701 0.02 . . . . . . . . . . 6481 1 148 . 1 1 25 25 SER N N 15 115.567 0.2 . . . . . . . . . . 6481 1 149 . 1 1 26 26 LEU H H 1 8.203 0.02 . . . . . . . . . . 6481 1 150 . 1 1 26 26 LEU HA H 1 3.988 0.02 . . . . . . . . . . 6481 1 151 . 1 1 26 26 LEU HB2 H 1 1.897 0.02 . . . . . . . . . . 6481 1 152 . 1 1 26 26 LEU HB3 H 1 1.612 0.02 . . . . . . . . . . 6481 1 153 . 1 1 26 26 LEU HG H 1 1.212 0.02 . . . . . . . . . . 6481 1 154 . 1 1 26 26 LEU HD11 H 1 0.594 0.02 . . . . . . . . . . 6481 1 155 . 1 1 26 26 LEU HD12 H 1 0.594 0.02 . . . . . . . . . . 6481 1 156 . 1 1 26 26 LEU HD13 H 1 0.594 0.02 . . . . . . . . . . 6481 1 157 . 1 1 26 26 LEU HD21 H 1 0.573 0.02 . . . . . . . . . . 6481 1 158 . 1 1 26 26 LEU HD22 H 1 0.573 0.02 . . . . . . . . . . 6481 1 159 . 1 1 26 26 LEU HD23 H 1 0.573 0.02 . . . . . . . . . . 6481 1 160 . 1 1 26 26 LEU N N 15 120.000 0.2 . . . . . . . . . . 6481 1 161 . 1 1 27 27 THR H H 1 7.705 0.02 . . . . . . . . . . 6481 1 162 . 1 1 27 27 THR HA H 1 3.813 0.02 . . . . . . . . . . 6481 1 163 . 1 1 27 27 THR HB H 1 4.217 0.02 . . . . . . . . . . 6481 1 164 . 1 1 27 27 THR HG21 H 1 1.171 0.02 . . . . . . . . . . 6481 1 165 . 1 1 27 27 THR HG22 H 1 1.171 0.02 . . . . . . . . . . 6481 1 166 . 1 1 27 27 THR HG23 H 1 1.171 0.02 . . . . . . . . . . 6481 1 167 . 1 1 27 27 THR N N 15 107.327 0.2 . . . . . . . . . . 6481 1 168 . 1 1 28 28 LYS H H 1 6.845 0.02 . . . . . . . . . . 6481 1 169 . 1 1 28 28 LYS HA H 1 4.217 0.02 . . . . . . . . . . 6481 1 170 . 1 1 28 28 LYS HB2 H 1 1.815 0.02 . . . . . . . . . . 6481 1 171 . 1 1 28 28 LYS HB3 H 1 1.687 0.02 . . . . . . . . . . 6481 1 172 . 1 1 28 28 LYS HG2 H 1 1.457 0.02 . . . . . . . . . . 6481 1 173 . 1 1 28 28 LYS HG3 H 1 1.377 0.02 . . . . . . . . . . 6481 1 174 . 1 1 28 28 LYS HD2 H 1 1.560 0.02 . . . . . . . . . . 6481 1 175 . 1 1 28 28 LYS HE2 H 1 2.865 0.02 . . . . . . . . . . 6481 1 176 . 1 1 28 28 LYS N N 15 117.439 0.2 . . . . . . . . . . 6481 1 177 . 1 1 29 29 HIS H H 1 7.659 0.02 . . . . . . . . . . 6481 1 178 . 1 1 29 29 HIS HA H 1 4.269 0.02 . . . . . . . . . . 6481 1 179 . 1 1 29 29 HIS HB2 H 1 3.066 0.02 . . . . . . . . . . 6481 1 180 . 1 1 29 29 HIS HB3 H 1 2.995 0.02 . . . . . . . . . . 6481 1 181 . 1 1 29 29 HIS HD2 H 1 7.028 0.02 . . . . . . . . . . 6481 1 182 . 1 1 29 29 HIS N N 15 121.559 0.2 . . . . . . . . . . 6481 1 183 . 1 1 30 30 ARG H H 1 8.499 0.02 . . . . . . . . . . 6481 1 184 . 1 1 30 30 ARG N N 15 127.276 0.2 . . . . . . . . . . 6481 1 185 . 1 1 30 30 ARG HA H 1 3.991 0.02 . . . . . . . . . . 6481 1 186 . 1 1 30 30 ARG HB2 H 1 1.634 0.02 . . . . . . . . . . 6481 1 187 . 1 1 31 31 GLY HA2 H 1 4.003 0.02 . . . . . . . . . . 6481 1 188 . 1 1 31 31 GLY HA3 H 1 3.646 0.02 . . . . . . . . . . 6481 1 189 . 1 1 32 32 ILE H H 1 7.629 0.02 . . . . . . . . . . 6481 1 190 . 1 1 32 32 ILE HA H 1 4.138 0.02 . . . . . . . . . . 6481 1 191 . 1 1 32 32 ILE HB H 1 2.393 0.02 . . . . . . . . . . 6481 1 192 . 1 1 32 32 ILE HG21 H 1 1.082 0.02 . . . . . . . . . . 6481 1 193 . 1 1 32 32 ILE HG22 H 1 1.082 0.02 . . . . . . . . . . 6481 1 194 . 1 1 32 32 ILE HG23 H 1 1.082 0.02 . . . . . . . . . . 6481 1 195 . 1 1 32 32 ILE HG12 H 1 0.744 0.02 . . . . . . . . . . 6481 1 196 . 1 1 32 32 ILE HG13 H 1 0.699 0.02 . . . . . . . . . . 6481 1 197 . 1 1 32 32 ILE HD11 H 1 0.562 0.02 . . . . . . . . . . 6481 1 198 . 1 1 32 32 ILE HD12 H 1 0.562 0.02 . . . . . . . . . . 6481 1 199 . 1 1 32 32 ILE HD13 H 1 0.562 0.02 . . . . . . . . . . 6481 1 200 . 1 1 32 32 ILE N N 15 119.503 0.2 . . . . . . . . . . 6481 1 201 . 1 1 33 33 LEU H H 1 8.775 0.02 . . . . . . . . . . 6481 1 202 . 1 1 33 33 LEU HA H 1 4.358 0.02 . . . . . . . . . . 6481 1 203 . 1 1 33 33 LEU HB2 H 1 1.472 0.02 . . . . . . . . . . 6481 1 204 . 1 1 33 33 LEU HG H 1 1.208 0.02 . . . . . . . . . . 6481 1 205 . 1 1 33 33 LEU HD11 H 1 0.730 0.02 . . . . . . . . . . 6481 1 206 . 1 1 33 33 LEU HD12 H 1 0.730 0.02 . . . . . . . . . . 6481 1 207 . 1 1 33 33 LEU HD13 H 1 0.730 0.02 . . . . . . . . . . 6481 1 208 . 1 1 33 33 LEU HD21 H 1 0.671 0.02 . . . . . . . . . . 6481 1 209 . 1 1 33 33 LEU HD22 H 1 0.671 0.02 . . . . . . . . . . 6481 1 210 . 1 1 33 33 LEU HD23 H 1 0.671 0.02 . . . . . . . . . . 6481 1 211 . 1 1 33 33 LEU N N 15 128.277 0.2 . . . . . . . . . . 6481 1 212 . 1 1 34 34 TYR H H 1 7.774 0.02 . . . . . . . . . . 6481 1 213 . 1 1 34 34 TYR HA H 1 4.503 0.02 . . . . . . . . . . 6481 1 214 . 1 1 34 34 TYR HB2 H 1 2.421 0.02 . . . . . . . . . . 6481 1 215 . 1 1 34 34 TYR HD1 H 1 6.916 0.02 . . . . . . . . . . 6481 1 216 . 1 1 34 34 TYR HE1 H 1 6.671 0.02 . . . . . . . . . . 6481 1 217 . 1 1 34 34 TYR N N 15 118.063 0.2 . . . . . . . . . . 6481 1 218 . 1 1 34 34 TYR HB3 H 1 3.225 0.02 . . . . . . . . . . 6481 1 219 . 1 1 35 35 CYS H H 1 8.129 0.02 . . . . . . . . . . 6481 1 220 . 1 1 35 35 CYS HA H 1 4.919 0.02 . . . . . . . . . . 6481 1 221 . 1 1 35 35 CYS HB2 H 1 2.465 0.02 . . . . . . . . . . 6481 1 222 . 1 1 35 35 CYS HB3 H 1 2.307 0.02 . . . . . . . . . . 6481 1 223 . 1 1 35 35 CYS HG H 1 0.947 0.02 . . . . . . . . . . 6481 1 224 . 1 1 35 35 CYS N N 15 125.180 0.2 . . . . . . . . . . 6481 1 225 . 1 1 36 36 SER H H 1 8.580 0.02 . . . . . . . . . . 6481 1 226 . 1 1 36 36 SER HA H 1 4.735 0.02 . . . . . . . . . . 6481 1 227 . 1 1 36 36 SER HB2 H 1 3.605 0.02 . . . . . . . . . . 6481 1 228 . 1 1 36 36 SER N N 15 121.938 0.019 . . . . . . . . . . 6481 1 229 . 1 1 37 37 VAL H H 1 9.536 0.02 . . . . . . . . . . 6481 1 230 . 1 1 37 37 VAL HA H 1 4.554 0.02 . . . . . . . . . . 6481 1 231 . 1 1 37 37 VAL HB H 1 1.856 0.02 . . . . . . . . . . 6481 1 232 . 1 1 37 37 VAL HG11 H 1 0.567 0.018 . . . . . . . . . . 6481 1 233 . 1 1 37 37 VAL HG12 H 1 0.567 0.018 . . . . . . . . . . 6481 1 234 . 1 1 37 37 VAL HG13 H 1 0.567 0.018 . . . . . . . . . . 6481 1 235 . 1 1 37 37 VAL HG21 H 1 0.609 0.008 . . . . . . . . . . 6481 1 236 . 1 1 37 37 VAL HG22 H 1 0.609 0.008 . . . . . . . . . . 6481 1 237 . 1 1 37 37 VAL HG23 H 1 0.609 0.008 . . . . . . . . . . 6481 1 238 . 1 1 37 37 VAL N N 15 129.417 0.018 . . . . . . . . . . 6481 1 239 . 1 1 38 38 ALA H H 1 8.473 0.02 . . . . . . . . . . 6481 1 240 . 1 1 38 38 ALA HA H 1 4.576 0.02 . . . . . . . . . . 6481 1 241 . 1 1 38 38 ALA HB1 H 1 1.322 0.006 . . . . . . . . . . 6481 1 242 . 1 1 38 38 ALA HB2 H 1 1.322 0.006 . . . . . . . . . . 6481 1 243 . 1 1 38 38 ALA HB3 H 1 1.322 0.006 . . . . . . . . . . 6481 1 244 . 1 1 38 38 ALA N N 15 129.770 0.015 . . . . . . . . . . 6481 1 245 . 1 1 39 39 LEU H H 1 8.564 0.02 . . . . . . . . . . 6481 1 246 . 1 1 39 39 LEU HA H 1 3.747 0.02 . . . . . . . . . . 6481 1 247 . 1 1 39 39 LEU HB2 H 1 1.559 0.02 . . . . . . . . . . 6481 1 248 . 1 1 39 39 LEU HG H 1 1.312 0.02 . . . . . . . . . . 6481 1 249 . 1 1 39 39 LEU HD11 H 1 0.854 0.02 . . . . . . . . . . 6481 1 250 . 1 1 39 39 LEU HD12 H 1 0.854 0.02 . . . . . . . . . . 6481 1 251 . 1 1 39 39 LEU HD13 H 1 0.854 0.02 . . . . . . . . . . 6481 1 252 . 1 1 39 39 LEU HD21 H 1 0.594 0.02 . . . . . . . . . . 6481 1 253 . 1 1 39 39 LEU HD22 H 1 0.594 0.02 . . . . . . . . . . 6481 1 254 . 1 1 39 39 LEU HD23 H 1 0.594 0.02 . . . . . . . . . . 6481 1 255 . 1 1 39 39 LEU N N 15 125.928 0.2 . . . . . . . . . . 6481 1 256 . 1 1 40 40 ALA H H 1 8.530 0.02 . . . . . . . . . . 6481 1 257 . 1 1 40 40 ALA HA H 1 3.944 0.02 . . . . . . . . . . 6481 1 258 . 1 1 40 40 ALA HB1 H 1 1.332 0.02 . . . . . . . . . . 6481 1 259 . 1 1 40 40 ALA HB2 H 1 1.332 0.02 . . . . . . . . . . 6481 1 260 . 1 1 40 40 ALA HB3 H 1 1.332 0.02 . . . . . . . . . . 6481 1 261 . 1 1 40 40 ALA N N 15 116.035 0.009 . . . . . . . . . . 6481 1 262 . 1 1 41 41 THR H H 1 6.685 0.02 . . . . . . . . . . 6481 1 263 . 1 1 41 41 THR HA H 1 4.283 0.02 . . . . . . . . . . 6481 1 264 . 1 1 41 41 THR HB H 1 3.776 0.02 . . . . . . . . . . 6481 1 265 . 1 1 41 41 THR HG21 H 1 1.028 0.019 . . . . . . . . . . 6481 1 266 . 1 1 41 41 THR HG22 H 1 1.028 0.019 . . . . . . . . . . 6481 1 267 . 1 1 41 41 THR HG23 H 1 1.028 0.019 . . . . . . . . . . 6481 1 268 . 1 1 41 41 THR N N 15 100.711 0.2 . . . . . . . . . . 6481 1 269 . 1 1 42 42 ASN H H 1 7.754 0.02 . . . . . . . . . . 6481 1 270 . 1 1 42 42 ASN HA H 1 3.935 0.02 . . . . . . . . . . 6481 1 271 . 1 1 42 42 ASN HB2 H 1 3.065 0.02 . . . . . . . . . . 6481 1 272 . 1 1 42 42 ASN HB3 H 1 3.312 0.031 . . . . . . . . . . 6481 1 273 . 1 1 42 42 ASN HD21 H 1 7.154 0.02 . . . . . . . . . . 6481 1 274 . 1 1 42 42 ASN HD22 H 1 6.706 0.02 . . . . . . . . . . 6481 1 275 . 1 1 42 42 ASN N N 15 115.825 0.2 . . . . . . . . . . 6481 1 276 . 1 1 42 42 ASN ND2 N 15 112.695 0.2 . . . . . . . . . . 6481 1 277 . 1 1 43 43 LYS H H 1 7.458 0.02 . . . . . . . . . . 6481 1 278 . 1 1 43 43 LYS HA H 1 5.211 0.02 . . . . . . . . . . 6481 1 279 . 1 1 43 43 LYS HB2 H 1 1.538 0.02 . . . . . . . . . . 6481 1 280 . 1 1 43 43 LYS HB3 H 1 1.457 0.02 . . . . . . . . . . 6481 1 281 . 1 1 43 43 LYS HG2 H 1 1.159 0.02 . . . . . . . . . . 6481 1 282 . 1 1 43 43 LYS HD2 H 1 1.407 0.02 . . . . . . . . . . 6481 1 283 . 1 1 43 43 LYS HE2 H 1 2.749 0.02 . . . . . . . . . . 6481 1 284 . 1 1 43 43 LYS N N 15 115.244 0.2 . . . . . . . . . . 6481 1 285 . 1 1 44 44 ALA H H 1 9.021 0.02 . . . . . . . . . . 6481 1 286 . 1 1 44 44 ALA HA H 1 5.140 0.02 . . . . . . . . . . 6481 1 287 . 1 1 44 44 ALA HB1 H 1 0.909 0.02 . . . . . . . . . . 6481 1 288 . 1 1 44 44 ALA HB2 H 1 0.909 0.02 . . . . . . . . . . 6481 1 289 . 1 1 44 44 ALA HB3 H 1 0.909 0.02 . . . . . . . . . . 6481 1 290 . 1 1 44 44 ALA N N 15 123.553 0.2 . . . . . . . . . . 6481 1 291 . 1 1 45 45 HIS H H 1 8.999 0.02 . . . . . . . . . . 6481 1 292 . 1 1 45 45 HIS HA H 1 5.008 0.02 . . . . . . . . . . 6481 1 293 . 1 1 45 45 HIS HB2 H 1 3.225 0.02 . . . . . . . . . . 6481 1 294 . 1 1 45 45 HIS HB3 H 1 3.007 0.02 . . . . . . . . . . 6481 1 295 . 1 1 45 45 HIS N N 15 122.690 0.2 . . . . . . . . . . 6481 1 296 . 1 1 46 46 ILE H H 1 8.804 0.02 . . . . . . . . . . 6481 1 297 . 1 1 46 46 ILE HA H 1 4.947 0.02 . . . . . . . . . . 6481 1 298 . 1 1 46 46 ILE HB H 1 1.603 0.02 . . . . . . . . . . 6481 1 299 . 1 1 46 46 ILE HG21 H 1 0.855 0.02 . . . . . . . . . . 6481 1 300 . 1 1 46 46 ILE HG22 H 1 0.855 0.02 . . . . . . . . . . 6481 1 301 . 1 1 46 46 ILE HG23 H 1 0.855 0.02 . . . . . . . . . . 6481 1 302 . 1 1 46 46 ILE HG12 H 1 0.876 0.02 . . . . . . . . . . 6481 1 303 . 1 1 46 46 ILE HD11 H 1 0.490 0.02 . . . . . . . . . . 6481 1 304 . 1 1 46 46 ILE HD12 H 1 0.490 0.02 . . . . . . . . . . 6481 1 305 . 1 1 46 46 ILE HD13 H 1 0.490 0.02 . . . . . . . . . . 6481 1 306 . 1 1 46 46 ILE N N 15 125.674 0.2 . . . . . . . . . . 6481 1 307 . 1 1 47 47 LYS H H 1 8.802 0.02 . . . . . . . . . . 6481 1 308 . 1 1 47 47 LYS HA H 1 5.588 0.02 . . . . . . . . . . 6481 1 309 . 1 1 47 47 LYS HB2 H 1 1.643 0.02 . . . . . . . . . . 6481 1 310 . 1 1 47 47 LYS HB3 H 1 1.789 0.02 . . . . . . . . . . 6481 1 311 . 1 1 47 47 LYS HG2 H 1 1.309 0.02 . . . . . . . . . . 6481 1 312 . 1 1 47 47 LYS HD2 H 1 1.418 0.02 . . . . . . . . . . 6481 1 313 . 1 1 47 47 LYS N N 15 126.178 0.2 . . . . . . . . . . 6481 1 314 . 1 1 48 48 TYR H H 1 9.087 0.02 . . . . . . . . . . 6481 1 315 . 1 1 48 48 TYR HA H 1 5.420 0.02 . . . . . . . . . . 6481 1 316 . 1 1 48 48 TYR HB2 H 1 2.688 0.02 . . . . . . . . . . 6481 1 317 . 1 1 48 48 TYR HB3 H 1 2.426 0.02 . . . . . . . . . . 6481 1 318 . 1 1 48 48 TYR HD1 H 1 6.609 0.02 . . . . . . . . . . 6481 1 319 . 1 1 48 48 TYR HE1 H 1 6.551 0.02 . . . . . . . . . . 6481 1 320 . 1 1 48 48 TYR N N 15 123.806 0.2 . . . . . . . . . . 6481 1 321 . 1 1 49 49 ASP H H 1 8.850 0.02 . . . . . . . . . . 6481 1 322 . 1 1 49 49 ASP HA H 1 5.019 0.02 . . . . . . . . . . 6481 1 323 . 1 1 49 49 ASP HB2 H 1 2.946 0.02 . . . . . . . . . . 6481 1 324 . 1 1 49 49 ASP HB3 H 1 2.367 0.02 . . . . . . . . . . 6481 1 325 . 1 1 49 49 ASP N N 15 120.019 0.2 . . . . . . . . . . 6481 1 326 . 1 1 50 50 PRO HA H 1 5.255 0.02 . . . . . . . . . . 6481 1 327 . 1 1 50 50 PRO HB3 H 1 2.291 0.02 . . . . . . . . . . 6481 1 328 . 1 1 50 50 PRO HG2 H 1 1.831 0.02 . . . . . . . . . . 6481 1 329 . 1 1 50 50 PRO HG3 H 1 1.482 0.02 . . . . . . . . . . 6481 1 330 . 1 1 50 50 PRO HD2 H 1 3.668 0.02 . . . . . . . . . . 6481 1 331 . 1 1 50 50 PRO HD3 H 1 3.729 0.02 . . . . . . . . . . 6481 1 332 . 1 1 51 51 GLU H H 1 8.334 0.02 . . . . . . . . . . 6481 1 333 . 1 1 51 51 GLU HA H 1 4.107 0.02 . . . . . . . . . . 6481 1 334 . 1 1 51 51 GLU HB2 H 1 1.967 0.02 . . . . . . . . . . 6481 1 335 . 1 1 51 51 GLU HG2 H 1 2.131 0.02 . . . . . . . . . . 6481 1 336 . 1 1 51 51 GLU HG3 H 1 2.283 0.02 . . . . . . . . . . 6481 1 337 . 1 1 51 51 GLU N N 15 116.316 0.2 . . . . . . . . . . 6481 1 338 . 1 1 52 52 ILE H H 1 7.921 0.02 . . . . . . . . . . 6481 1 339 . 1 1 52 52 ILE HA H 1 4.074 0.02 . . . . . . . . . . 6481 1 340 . 1 1 52 52 ILE HB H 1 1.801 0.02 . . . . . . . . . . 6481 1 341 . 1 1 52 52 ILE HG21 H 1 0.968 0.02 . . . . . . . . . . 6481 1 342 . 1 1 52 52 ILE HG22 H 1 0.968 0.02 . . . . . . . . . . 6481 1 343 . 1 1 52 52 ILE HG23 H 1 0.968 0.02 . . . . . . . . . . 6481 1 344 . 1 1 52 52 ILE HG12 H 1 1.339 0.02 . . . . . . . . . . 6481 1 345 . 1 1 52 52 ILE HD11 H 1 0.760 0.02 . . . . . . . . . . 6481 1 346 . 1 1 52 52 ILE HD12 H 1 0.760 0.02 . . . . . . . . . . 6481 1 347 . 1 1 52 52 ILE HD13 H 1 0.760 0.02 . . . . . . . . . . 6481 1 348 . 1 1 52 52 ILE N N 15 116.690 0.2 . . . . . . . . . . 6481 1 349 . 1 1 53 53 ILE H H 1 8.325 0.02 . . . . . . . . . . 6481 1 350 . 1 1 53 53 ILE HA H 1 4.472 0.02 . . . . . . . . . . 6481 1 351 . 1 1 53 53 ILE HG12 H 1 1.206 0.02 . . . . . . . . . . 6481 1 352 . 1 1 53 53 ILE HD11 H 1 0.497 0.02 . . . . . . . . . . 6481 1 353 . 1 1 53 53 ILE HD12 H 1 0.497 0.02 . . . . . . . . . . 6481 1 354 . 1 1 53 53 ILE HD13 H 1 0.497 0.02 . . . . . . . . . . 6481 1 355 . 1 1 53 53 ILE HB H 1 1.626 0.02 . . . . . . . . . . 6481 1 356 . 1 1 53 53 ILE HG13 H 1 1.559 0.02 . . . . . . . . . . 6481 1 357 . 1 1 53 53 ILE HG21 H 1 0.699 0.02 . . . . . . . . . . 6481 1 358 . 1 1 53 53 ILE HG22 H 1 0.699 0.02 . . . . . . . . . . 6481 1 359 . 1 1 53 53 ILE HG23 H 1 0.699 0.02 . . . . . . . . . . 6481 1 360 . 1 1 53 53 ILE N N 15 121.184 0.2 . . . . . . . . . . 6481 1 361 . 1 1 54 54 GLY H H 1 7.933 0.02 . . . . . . . . . . 6481 1 362 . 1 1 54 54 GLY HA2 H 1 4.776 0.02 . . . . . . . . . . 6481 1 363 . 1 1 54 54 GLY HA3 H 1 3.689 0.02 . . . . . . . . . . 6481 1 364 . 1 1 54 54 GLY N N 15 108.201 0.2 . . . . . . . . . . 6481 1 365 . 1 1 55 55 PRO HA H 1 3.538 0.02 . . . . . . . . . . 6481 1 366 . 1 1 55 55 PRO HB2 H 1 1.839 0.02 . . . . . . . . . . 6481 1 367 . 1 1 55 55 PRO HG2 H 1 1.979 0.02 . . . . . . . . . . 6481 1 368 . 1 1 55 55 PRO HG3 H 1 2.095 0.02 . . . . . . . . . . 6481 1 369 . 1 1 55 55 PRO HD2 H 1 3.519 0.02 . . . . . . . . . . 6481 1 370 . 1 1 56 56 ARG H H 1 8.592 0.02 . . . . . . . . . . 6481 1 371 . 1 1 56 56 ARG HA H 1 3.732 0.02 . . . . . . . . . . 6481 1 372 . 1 1 56 56 ARG HB2 H 1 1.560 0.02 . . . . . . . . . . 6481 1 373 . 1 1 56 56 ARG HB3 H 1 1.588 0.02 . . . . . . . . . . 6481 1 374 . 1 1 56 56 ARG HG2 H 1 1.698 0.02 . . . . . . . . . . 6481 1 375 . 1 1 56 56 ARG N N 15 115.006 0.2 . . . . . . . . . . 6481 1 376 . 1 1 57 57 ASP H H 1 7.228 0.02 . . . . . . . . . . 6481 1 377 . 1 1 57 57 ASP HA H 1 4.329 0.02 . . . . . . . . . . 6481 1 378 . 1 1 57 57 ASP HB2 H 1 2.719 0.02 . . . . . . . . . . 6481 1 379 . 1 1 57 57 ASP HB3 H 1 2.632 0.02 . . . . . . . . . . 6481 1 380 . 1 1 57 57 ASP N N 15 117.314 0.2 . . . . . . . . . . 6481 1 381 . 1 1 58 58 ILE HD11 H 1 -0.126 0.02 . . . . . . . . . . 6481 1 382 . 1 1 58 58 ILE HD12 H 1 -0.126 0.02 . . . . . . . . . . 6481 1 383 . 1 1 58 58 ILE HD13 H 1 -0.126 0.02 . . . . . . . . . . 6481 1 384 . 1 1 58 58 ILE H H 1 7.333 0.02 . . . . . . . . . . 6481 1 385 . 1 1 58 58 ILE HA H 1 3.077 0.02 . . . . . . . . . . 6481 1 386 . 1 1 58 58 ILE HB H 1 1.478 0.02 . . . . . . . . . . 6481 1 387 . 1 1 58 58 ILE HG21 H 1 0.362 0.02 . . . . . . . . . . 6481 1 388 . 1 1 58 58 ILE HG22 H 1 0.362 0.02 . . . . . . . . . . 6481 1 389 . 1 1 58 58 ILE HG23 H 1 0.362 0.02 . . . . . . . . . . 6481 1 390 . 1 1 58 58 ILE HG12 H 1 0.490 0.02 . . . . . . . . . . 6481 1 391 . 1 1 58 58 ILE N N 15 121.879 0.2 . . . . . . . . . . 6481 1 392 . 1 1 59 59 ILE H H 1 8.129 0.02 . . . . . . . . . . 6481 1 393 . 1 1 59 59 ILE HA H 1 3.162 0.02 . . . . . . . . . . 6481 1 394 . 1 1 59 59 ILE HB H 1 1.634 0.02 . . . . . . . . . . 6481 1 395 . 1 1 59 59 ILE HG21 H 1 0.775 0.02 . . . . . . . . . . 6481 1 396 . 1 1 59 59 ILE HG22 H 1 0.775 0.02 . . . . . . . . . . 6481 1 397 . 1 1 59 59 ILE HG23 H 1 0.775 0.02 . . . . . . . . . . 6481 1 398 . 1 1 59 59 ILE HG12 H 1 1.482 0.02 . . . . . . . . . . 6481 1 399 . 1 1 59 59 ILE HD11 H 1 0.619 0.02 . . . . . . . . . . 6481 1 400 . 1 1 59 59 ILE HD12 H 1 0.619 0.02 . . . . . . . . . . 6481 1 401 . 1 1 59 59 ILE HD13 H 1 0.619 0.02 . . . . . . . . . . 6481 1 402 . 1 1 59 59 ILE N N 15 120.061 0.2 . . . . . . . . . . 6481 1 403 . 1 1 60 60 HIS H H 1 8.075 0.02 . . . . . . . . . . 6481 1 404 . 1 1 60 60 HIS HA H 1 4.443 0.02 . . . . . . . . . . 6481 1 405 . 1 1 60 60 HIS HB2 H 1 3.219 0.02 . . . . . . . . . . 6481 1 406 . 1 1 60 60 HIS HD2 H 1 7.108 0.02 . . . . . . . . . . 6481 1 407 . 1 1 60 60 HIS N N 15 117.439 0.2 . . . . . . . . . . 6481 1 408 . 1 1 61 61 THR H H 1 7.968 0.02 . . . . . . . . . . 6481 1 409 . 1 1 61 61 THR HA H 1 3.718 0.02 . . . . . . . . . . 6481 1 410 . 1 1 61 61 THR HB H 1 4.061 0.02 . . . . . . . . . . 6481 1 411 . 1 1 61 61 THR HG21 H 1 0.804 0.02 . . . . . . . . . . 6481 1 412 . 1 1 61 61 THR HG22 H 1 0.804 0.02 . . . . . . . . . . 6481 1 413 . 1 1 61 61 THR HG23 H 1 0.804 0.02 . . . . . . . . . . 6481 1 414 . 1 1 61 61 THR N N 15 117.551 0.2 . . . . . . . . . . 6481 1 415 . 1 1 62 62 ILE H H 1 7.704 0.02 . . . . . . . . . . 6481 1 416 . 1 1 62 62 ILE HA H 1 3.457 0.02 . . . . . . . . . . 6481 1 417 . 1 1 62 62 ILE HB H 1 1.734 0.02 . . . . . . . . . . 6481 1 418 . 1 1 62 62 ILE HG21 H 1 0.693 0.02 . . . . . . . . . . 6481 1 419 . 1 1 62 62 ILE HG22 H 1 0.693 0.02 . . . . . . . . . . 6481 1 420 . 1 1 62 62 ILE HG23 H 1 0.693 0.02 . . . . . . . . . . 6481 1 421 . 1 1 62 62 ILE HG12 H 1 0.547 0.02 . . . . . . . . . . 6481 1 422 . 1 1 62 62 ILE HD11 H 1 0.404 0.02 . . . . . . . . . . 6481 1 423 . 1 1 62 62 ILE HD12 H 1 0.404 0.02 . . . . . . . . . . 6481 1 424 . 1 1 62 62 ILE HD13 H 1 0.404 0.02 . . . . . . . . . . 6481 1 425 . 1 1 62 62 ILE N N 15 122.433 0.2 . . . . . . . . . . 6481 1 426 . 1 1 63 63 GLU H H 1 8.558 0.02 . . . . . . . . . . 6481 1 427 . 1 1 63 63 GLU HA H 1 4.612 0.02 . . . . . . . . . . 6481 1 428 . 1 1 63 63 GLU HB2 H 1 2.133 0.02 . . . . . . . . . . 6481 1 429 . 1 1 63 63 GLU HG2 H 1 2.243 0.02 . . . . . . . . . . 6481 1 430 . 1 1 63 63 GLU HG3 H 1 2.527 0.02 . . . . . . . . . . 6481 1 431 . 1 1 63 63 GLU N N 15 119.609 0.2 . . . . . . . . . . 6481 1 432 . 1 1 64 64 SER H H 1 8.202 0.02 . . . . . . . . . . 6481 1 433 . 1 1 64 64 SER HA H 1 4.138 0.02 . . . . . . . . . . 6481 1 434 . 1 1 64 64 SER HB2 H 1 3.866 0.02 . . . . . . . . . . 6481 1 435 . 1 1 64 64 SER HB3 H 1 3.783 0.02 . . . . . . . . . . 6481 1 436 . 1 1 64 64 SER N N 15 117.439 0.2 . . . . . . . . . . 6481 1 437 . 1 1 65 65 LEU H H 1 7.356 0.02 . . . . . . . . . . 6481 1 438 . 1 1 65 65 LEU HA H 1 4.212 0.02 . . . . . . . . . . 6481 1 439 . 1 1 65 65 LEU HB2 H 1 2.208 0.02 . . . . . . . . . . 6481 1 440 . 1 1 65 65 LEU HB3 H 1 1.934 0.009 . . . . . . . . . . 6481 1 441 . 1 1 65 65 LEU HG H 1 1.560 0.02 . . . . . . . . . . 6481 1 442 . 1 1 65 65 LEU HD11 H 1 0.797 0.02 . . . . . . . . . . 6481 1 443 . 1 1 65 65 LEU HD12 H 1 0.797 0.02 . . . . . . . . . . 6481 1 444 . 1 1 65 65 LEU HD13 H 1 0.797 0.02 . . . . . . . . . . 6481 1 445 . 1 1 65 65 LEU HD21 H 1 0.761 0.02 . . . . . . . . . . 6481 1 446 . 1 1 65 65 LEU HD22 H 1 0.761 0.02 . . . . . . . . . . 6481 1 447 . 1 1 65 65 LEU HD23 H 1 0.761 0.02 . . . . . . . . . . 6481 1 448 . 1 1 65 65 LEU N N 15 120.317 0.2 . . . . . . . . . . 6481 1 449 . 1 1 66 66 GLY H H 1 7.807 0.02 . . . . . . . . . . 6481 1 450 . 1 1 66 66 GLY HA2 H 1 3.814 0.02 . . . . . . . . . . 6481 1 451 . 1 1 66 66 GLY HA3 H 1 3.442 0.02 . . . . . . . . . . 6481 1 452 . 1 1 66 66 GLY N N 15 104.456 0.2 . . . . . . . . . . 6481 1 453 . 1 1 67 67 PHE H H 1 6.778 0.02 . . . . . . . . . . 6481 1 454 . 1 1 67 67 PHE HA H 1 4.842 0.02 . . . . . . . . . . 6481 1 455 . 1 1 67 67 PHE HB2 H 1 3.203 0.02 . . . . . . . . . . 6481 1 456 . 1 1 67 67 PHE HB3 H 1 2.216 0.02 . . . . . . . . . . 6481 1 457 . 1 1 67 67 PHE HD1 H 1 6.911 0.02 . . . . . . . . . . 6481 1 458 . 1 1 67 67 PHE HE1 H 1 7.073 0.02 . . . . . . . . . . 6481 1 459 . 1 1 67 67 PHE HZ H 1 7.131 0.02 . . . . . . . . . . 6481 1 460 . 1 1 67 67 PHE N N 15 118.065 0.008 . . . . . . . . . . 6481 1 461 . 1 1 68 68 GLU H H 1 7.967 0.02 . . . . . . . . . . 6481 1 462 . 1 1 68 68 GLU HA H 1 4.704 0.02 . . . . . . . . . . 6481 1 463 . 1 1 68 68 GLU HB2 H 1 1.935 0.02 . . . . . . . . . . 6481 1 464 . 1 1 68 68 GLU HB3 H 1 2.054 0.02 . . . . . . . . . . 6481 1 465 . 1 1 68 68 GLU HG2 H 1 2.141 0.02 . . . . . . . . . . 6481 1 466 . 1 1 68 68 GLU N N 15 117.810 0.010 . . . . . . . . . . 6481 1 467 . 1 1 69 69 ALA H H 1 9.255 0.02 . . . . . . . . . . 6481 1 468 . 1 1 69 69 ALA HA H 1 5.513 0.02 . . . . . . . . . . 6481 1 469 . 1 1 69 69 ALA HB1 H 1 1.167 0.02 . . . . . . . . . . 6481 1 470 . 1 1 69 69 ALA HB2 H 1 1.167 0.02 . . . . . . . . . . 6481 1 471 . 1 1 69 69 ALA HB3 H 1 1.167 0.02 . . . . . . . . . . 6481 1 472 . 1 1 69 69 ALA N N 15 125.304 0.2 . . . . . . . . . . 6481 1 473 . 1 1 70 70 SER H H 1 8.620 0.02 . . . . . . . . . . 6481 1 474 . 1 1 70 70 SER HA H 1 4.616 0.02 . . . . . . . . . . 6481 1 475 . 1 1 70 70 SER HB2 H 1 3.616 0.02 . . . . . . . . . . 6481 1 476 . 1 1 70 70 SER HB3 H 1 3.738 0.02 . . . . . . . . . . 6481 1 477 . 1 1 70 70 SER N N 15 113.611 0.026 . . . . . . . . . . 6481 1 478 . 1 1 71 71 LEU H H 1 8.624 0.02 . . . . . . . . . . 6481 1 479 . 1 1 71 71 LEU HA H 1 4.310 0.02 . . . . . . . . . . 6481 1 480 . 1 1 71 71 LEU HB2 H 1 1.533 0.02 . . . . . . . . . . 6481 1 481 . 1 1 71 71 LEU HG H 1 1.430 0.02 . . . . . . . . . . 6481 1 482 . 1 1 71 71 LEU HD11 H 1 0.792 0.02 . . . . . . . . . . 6481 1 483 . 1 1 71 71 LEU HD12 H 1 0.792 0.02 . . . . . . . . . . 6481 1 484 . 1 1 71 71 LEU HD13 H 1 0.792 0.02 . . . . . . . . . . 6481 1 485 . 1 1 71 71 LEU HD21 H 1 0.596 0.02 . . . . . . . . . . 6481 1 486 . 1 1 71 71 LEU HD22 H 1 0.596 0.02 . . . . . . . . . . 6481 1 487 . 1 1 71 71 LEU HD23 H 1 0.596 0.02 . . . . . . . . . . 6481 1 488 . 1 1 71 71 LEU N N 15 123.893 0.2 . . . . . . . . . . 6481 1 489 . 1 1 72 72 VAL H H 1 8.202 0.02 . . . . . . . . . . 6481 1 490 . 1 1 72 72 VAL HA H 1 3.950 0.02 . . . . . . . . . . 6481 1 491 . 1 1 72 72 VAL HB H 1 1.830 0.02 . . . . . . . . . . 6481 1 492 . 1 1 72 72 VAL HG11 H 1 0.801 0.02 . . . . . . . . . . 6481 1 493 . 1 1 72 72 VAL HG12 H 1 0.801 0.02 . . . . . . . . . . 6481 1 494 . 1 1 72 72 VAL HG13 H 1 0.801 0.02 . . . . . . . . . . 6481 1 495 . 1 1 72 72 VAL HG21 H 1 0.782 0.02 . . . . . . . . . . 6481 1 496 . 1 1 72 72 VAL HG22 H 1 0.782 0.02 . . . . . . . . . . 6481 1 497 . 1 1 72 72 VAL HG23 H 1 0.782 0.02 . . . . . . . . . . 6481 1 498 . 1 1 72 72 VAL N N 15 122.912 0.2 . . . . . . . . . . 6481 1 499 . 1 1 73 73 LYS H H 1 8.236 0.02 . . . . . . . . . . 6481 1 500 . 1 1 73 73 LYS HA H 1 4.338 0.02 . . . . . . . . . . 6481 1 501 . 1 1 73 73 LYS HB2 H 1 1.686 0.02 . . . . . . . . . . 6481 1 502 . 1 1 73 73 LYS HB3 H 1 1.620 0.02 . . . . . . . . . . 6481 1 503 . 1 1 73 73 LYS HG2 H 1 1.210 0.02 . . . . . . . . . . 6481 1 504 . 1 1 73 73 LYS HD2 H 1 1.290 0.02 . . . . . . . . . . 6481 1 505 . 1 1 73 73 LYS N N 15 124.670 0.2 . . . . . . . . . . 6481 1 506 . 1 1 74 74 ILE H H 1 8.325 0.02 . . . . . . . . . . 6481 1 507 . 1 1 74 74 ILE HA H 1 4.240 0.02 . . . . . . . . . . 6481 1 508 . 1 1 74 74 ILE HB H 1 1.561 0.02 . . . . . . . . . . 6481 1 509 . 1 1 74 74 ILE HG21 H 1 0.814 0.02 . . . . . . . . . . 6481 1 510 . 1 1 74 74 ILE HG22 H 1 0.814 0.02 . . . . . . . . . . 6481 1 511 . 1 1 74 74 ILE HG23 H 1 0.814 0.02 . . . . . . . . . . 6481 1 512 . 1 1 74 74 ILE HG12 H 1 1.043 0.02 . . . . . . . . . . 6481 1 513 . 1 1 74 74 ILE HD11 H 1 0.755 0.02 . . . . . . . . . . 6481 1 514 . 1 1 74 74 ILE HD12 H 1 0.755 0.02 . . . . . . . . . . 6481 1 515 . 1 1 74 74 ILE HD13 H 1 0.755 0.02 . . . . . . . . . . 6481 1 516 . 1 1 74 74 ILE N N 15 123.855 0.2 . . . . . . . . . . 6481 1 517 . 1 1 75 75 GLU H H 1 8.601 0.02 . . . . . . . . . . 6481 1 518 . 1 1 75 75 GLU HA H 1 4.203 0.02 . . . . . . . . . . 6481 1 519 . 1 1 75 75 GLU HB2 H 1 1.833 0.02 . . . . . . . . . . 6481 1 520 . 1 1 75 75 GLU HB3 H 1 1.956 0.02 . . . . . . . . . . 6481 1 521 . 1 1 75 75 GLU HG2 H 1 2.127 0.02 . . . . . . . . . . 6481 1 522 . 1 1 75 75 GLU HG3 H 1 2.150 0.02 . . . . . . . . . . 6481 1 523 . 1 1 75 75 GLU N N 15 125.803 0.2 . . . . . . . . . . 6481 1 stop_ save_