data_6483 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6483 _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 . . . 6483 2 I. Bertini . . . 6483 3 F. Cantini . . . 6483 4 M. Migliardi . . . 6483 5 A. Rosato . . . 6483 6 S. Wang . . . 6483 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6483 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 68 6483 '1H chemical shifts' 454 6483 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 . 6483 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6382 'COPPER FORM A69P MUTANT' 6483 BMRB 6480 'CU(I) FORM' 6483 BMRB 6481 'APO FORM' 6483 PDB 1YJR 'BMRB Entry Tracking System' 6483 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6483 _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 . . . 6483 1 2 I. Bertini . . . 6483 1 3 F. Cantini . . . 6483 1 4 M. Migliardi . . . 6483 1 5 A. Rosato . . . 6483 1 6 S. Wang . . . 6483 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID copper(I) 6483 1 'metal homeostasis' 6483 1 metallochaperone 6483 1 'protein-protein interaction' 6483 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ATPase_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ATPase_1 _Assembly.Entry_ID 6483 _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 6483 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 . . . . . 6483 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 1YJR . . . . . . 6483 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 6483 1 'Copper-transporting ATPase 1(E.C.3.6.3.4)' system 6483 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ATPase_1 _Entity.Sf_category entity _Entity.Sf_framecode ATPase_1 _Entity.Entry_ID 6483 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Copper-transporting ATPase 1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGDGVLELVVRGMTCASCVH KIESSLTKHRGILYCSVALA TNKAHIKYDPEIIGPRDIIH TIESLGFEPSLVKIE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state '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 98.67 98.67 6.12e-45 . . . . 6483 1 2 no BMRB 6481 . ATPase_1 . . . . . 100.00 75 98.67 98.67 6.12e-45 . . . . 6483 1 3 no BMRB 6482 . ATPase_1 . . . . . 100.00 75 100.00 100.00 6.50e-46 . . . . 6483 1 4 no PDB 1YJR . "Solution Structure Of The Apo Form Of The Sixth Soluble Domain A69p Mutant Of Menkes Protein" . . . . . 100.00 75 100.00 100.00 6.50e-46 . . . . 6483 1 5 no PDB 1YJT . "Solution Structure Of The Cu(I) Form Of The Sixth Soluble Domain A69p Mutant Of Menkes Protein" . . . . . 100.00 75 100.00 100.00 6.50e-46 . . . . 6483 1 6 no PDB 1YJU . "Solution Structure Of The Apo Form Of The Sixth Soluble Domain Of Menkes Protein" . . . . . 100.00 75 98.67 98.67 6.12e-45 . . . . 6483 1 7 no PDB 1YJV . "Solution Structure Of The Cu(i) Form Of The Sixth Soluble Domain Of Menkes Protein" . . . . . 100.00 75 98.67 98.67 6.12e-45 . . . . 6483 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 6483 1 'Copper-transporting ATPase 1' common 6483 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 . 6483 1 2 . GLY . 6483 1 3 . ASP . 6483 1 4 . GLY . 6483 1 5 . VAL . 6483 1 6 . LEU . 6483 1 7 . GLU . 6483 1 8 . LEU . 6483 1 9 . VAL . 6483 1 10 . VAL . 6483 1 11 . ARG . 6483 1 12 . GLY . 6483 1 13 . MET . 6483 1 14 . THR . 6483 1 15 . CYS . 6483 1 16 . ALA . 6483 1 17 . SER . 6483 1 18 . CYS . 6483 1 19 . VAL . 6483 1 20 . HIS . 6483 1 21 . LYS . 6483 1 22 . ILE . 6483 1 23 . GLU . 6483 1 24 . SER . 6483 1 25 . SER . 6483 1 26 . LEU . 6483 1 27 . THR . 6483 1 28 . LYS . 6483 1 29 . HIS . 6483 1 30 . ARG . 6483 1 31 . GLY . 6483 1 32 . ILE . 6483 1 33 . LEU . 6483 1 34 . TYR . 6483 1 35 . CYS . 6483 1 36 . SER . 6483 1 37 . VAL . 6483 1 38 . ALA . 6483 1 39 . LEU . 6483 1 40 . ALA . 6483 1 41 . THR . 6483 1 42 . ASN . 6483 1 43 . LYS . 6483 1 44 . ALA . 6483 1 45 . HIS . 6483 1 46 . ILE . 6483 1 47 . LYS . 6483 1 48 . TYR . 6483 1 49 . ASP . 6483 1 50 . PRO . 6483 1 51 . GLU . 6483 1 52 . ILE . 6483 1 53 . ILE . 6483 1 54 . GLY . 6483 1 55 . PRO . 6483 1 56 . ARG . 6483 1 57 . ASP . 6483 1 58 . ILE . 6483 1 59 . ILE . 6483 1 60 . HIS . 6483 1 61 . THR . 6483 1 62 . ILE . 6483 1 63 . GLU . 6483 1 64 . SER . 6483 1 65 . LEU . 6483 1 66 . GLY . 6483 1 67 . PHE . 6483 1 68 . GLU . 6483 1 69 . PRO . 6483 1 70 . SER . 6483 1 71 . LEU . 6483 1 72 . VAL . 6483 1 73 . LYS . 6483 1 74 . ILE . 6483 1 75 . GLU . 6483 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 6483 1 . GLY 2 2 6483 1 . ASP 3 3 6483 1 . GLY 4 4 6483 1 . VAL 5 5 6483 1 . LEU 6 6 6483 1 . GLU 7 7 6483 1 . LEU 8 8 6483 1 . VAL 9 9 6483 1 . VAL 10 10 6483 1 . ARG 11 11 6483 1 . GLY 12 12 6483 1 . MET 13 13 6483 1 . THR 14 14 6483 1 . CYS 15 15 6483 1 . ALA 16 16 6483 1 . SER 17 17 6483 1 . CYS 18 18 6483 1 . VAL 19 19 6483 1 . HIS 20 20 6483 1 . LYS 21 21 6483 1 . ILE 22 22 6483 1 . GLU 23 23 6483 1 . SER 24 24 6483 1 . SER 25 25 6483 1 . LEU 26 26 6483 1 . THR 27 27 6483 1 . LYS 28 28 6483 1 . HIS 29 29 6483 1 . ARG 30 30 6483 1 . GLY 31 31 6483 1 . ILE 32 32 6483 1 . LEU 33 33 6483 1 . TYR 34 34 6483 1 . CYS 35 35 6483 1 . SER 36 36 6483 1 . VAL 37 37 6483 1 . ALA 38 38 6483 1 . LEU 39 39 6483 1 . ALA 40 40 6483 1 . THR 41 41 6483 1 . ASN 42 42 6483 1 . LYS 43 43 6483 1 . ALA 44 44 6483 1 . HIS 45 45 6483 1 . ILE 46 46 6483 1 . LYS 47 47 6483 1 . TYR 48 48 6483 1 . ASP 49 49 6483 1 . PRO 50 50 6483 1 . GLU 51 51 6483 1 . ILE 52 52 6483 1 . ILE 53 53 6483 1 . GLY 54 54 6483 1 . PRO 55 55 6483 1 . ARG 56 56 6483 1 . ASP 57 57 6483 1 . ILE 58 58 6483 1 . ILE 59 59 6483 1 . HIS 60 60 6483 1 . THR 61 61 6483 1 . ILE 62 62 6483 1 . GLU 63 63 6483 1 . SER 64 64 6483 1 . LEU 65 65 6483 1 . GLY 66 66 6483 1 . PHE 67 67 6483 1 . GLU 68 68 6483 1 . PRO 69 69 6483 1 . SER 70 70 6483 1 . LEU 71 71 6483 1 . VAL 72 72 6483 1 . LYS 73 73 6483 1 . ILE 74 74 6483 1 . GLU 75 75 6483 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 6483 _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 . . . . . . . . . . . . . . . . . . . . . 6483 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 6483 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6483 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6483 _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 . . . . 6483 1 2 DTT . . . . . . . 5 . . mM . . . . 6483 1 3 'phosphate buffer' . . . . . . . 100 . . mM . . . . 6483 1 4 H2O . . . . . . . 90 . . % . . . . 6483 1 5 D2O . . . . . . . 10 . . % . . . . 6483 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6483 _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 . . . . 6483 2 2 DTT . . . . . . . 5 . . mM . . . . 6483 2 3 'phosphate buffer' . . . . . . . 100 . . mM . . . . 6483 2 4 H2O . . . . . . . 90 . . % . . . . 6483 2 5 D2O . . . . . . . 10 . . % . . . . 6483 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6483 _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 . . . . 6483 3 2 DTT . . . . . . . 5 . . mM . . . . 6483 3 3 'phosphate buffer' . . . . . . . 100 . . mM . . . . 6483 3 4 H2O . . . . . . . 90 . . % . . . . 6483 3 5 D2O . . . . . . . 10 . . % . . . . 6483 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 6483 _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 6483 1 pH 7 . pH 6483 1 pressure 1 . atm 6483 1 temperature 298 . K 6483 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6483 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6483 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 6483 _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' 6483 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6483 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6483 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6483 _Software.ID 4 _Software.Name AMBER _Software.Version 5.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6483 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 6483 _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 6483 _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 . . . 6483 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 6483 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6483 1 2 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6483 1 3 CBCACONH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6483 1 4 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6483 1 5 HNCACO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6483 1 6 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6483 1 7 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6483 1 8 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6483 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 6483 _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 6483 _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 6483 _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 6483 _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 6483 _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 6483 _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 6483 _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 6483 _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 6483 _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 . . . . . . . . . 6483 1 N 15 Urea 'amide nitrogen' . . . . ppm . . direct 1.0 . . . . . . . . . 6483 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 6483 _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 . 6483 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 8.187 0.001 . . . . . . . . . . 6483 1 2 . 1 1 3 3 ASP N N 15 118.893 0.027 . . . . . . . . . . 6483 1 3 . 1 1 3 3 ASP HB2 H 1 2.443 0.02 . . . . . . . . . . 6483 1 4 . 1 1 3 3 ASP HA H 1 4.482 0.02 . . . . . . . . . . 6483 1 5 . 1 1 4 4 GLY H H 1 8.109 0.001 . . . . . . . . . . 6483 1 6 . 1 1 4 4 GLY HA2 H 1 2.765 0.02 . . . . . . . . . . 6483 1 7 . 1 1 4 4 GLY HA3 H 1 3.233 0.02 . . . . . . . . . . 6483 1 8 . 1 1 4 4 GLY N N 15 108.284 0.2 . . . . . . . . . . 6483 1 9 . 1 1 5 5 VAL H H 1 7.917 0.02 . . . . . . . . . . 6483 1 10 . 1 1 5 5 VAL HA H 1 4.819 0.02 . . . . . . . . . . 6483 1 11 . 1 1 5 5 VAL HB H 1 1.779 0.02 . . . . . . . . . . 6483 1 12 . 1 1 5 5 VAL HG11 H 1 0.756 0.02 . . . . . . . . . . 6483 1 13 . 1 1 5 5 VAL HG12 H 1 0.756 0.02 . . . . . . . . . . 6483 1 14 . 1 1 5 5 VAL HG13 H 1 0.756 0.02 . . . . . . . . . . 6483 1 15 . 1 1 5 5 VAL HG21 H 1 0.717 0.006 . . . . . . . . . . 6483 1 16 . 1 1 5 5 VAL HG22 H 1 0.717 0.006 . . . . . . . . . . 6483 1 17 . 1 1 5 5 VAL HG23 H 1 0.717 0.006 . . . . . . . . . . 6483 1 18 . 1 1 5 5 VAL N N 15 120.954 0.2 . . . . . . . . . . 6483 1 19 . 1 1 6 6 LEU H H 1 9.324 0.004 . . . . . . . . . . 6483 1 20 . 1 1 6 6 LEU HA H 1 4.828 0.02 . . . . . . . . . . 6483 1 21 . 1 1 6 6 LEU HB2 H 1 1.594 0.02 . . . . . . . . . . 6483 1 22 . 1 1 6 6 LEU HB3 H 1 1.308 0.02 . . . . . . . . . . 6483 1 23 . 1 1 6 6 LEU HG H 1 0.801 0.02 . . . . . . . . . . 6483 1 24 . 1 1 6 6 LEU HD11 H 1 0.619 0.02 . . . . . . . . . . 6483 1 25 . 1 1 6 6 LEU HD12 H 1 0.619 0.02 . . . . . . . . . . 6483 1 26 . 1 1 6 6 LEU HD13 H 1 0.619 0.02 . . . . . . . . . . 6483 1 27 . 1 1 6 6 LEU N N 15 129.364 0.2 . . . . . . . . . . 6483 1 28 . 1 1 7 7 GLU H H 1 8.527 0.001 . . . . . . . . . . 6483 1 29 . 1 1 7 7 GLU HA H 1 5.234 0.004 . . . . . . . . . . 6483 1 30 . 1 1 7 7 GLU HB2 H 1 1.837 0.02 . . . . . . . . . . 6483 1 31 . 1 1 7 7 GLU HG2 H 1 1.958 0.02 . . . . . . . . . . 6483 1 32 . 1 1 7 7 GLU HG3 H 1 2.082 0.02 . . . . . . . . . . 6483 1 33 . 1 1 7 7 GLU N N 15 125.125 0.026 . . . . . . . . . . 6483 1 34 . 1 1 8 8 LEU H H 1 8.548 0.001 . . . . . . . . . . 6483 1 35 . 1 1 8 8 LEU HA H 1 5.133 0.02 . . . . . . . . . . 6483 1 36 . 1 1 8 8 LEU HB2 H 1 1.276 0.004 . . . . . . . . . . 6483 1 37 . 1 1 8 8 LEU HG H 1 0.801 0.02 . . . . . . . . . . 6483 1 38 . 1 1 8 8 LEU HD11 H 1 0.633 0.02 . . . . . . . . . . 6483 1 39 . 1 1 8 8 LEU HD12 H 1 0.633 0.02 . . . . . . . . . . 6483 1 40 . 1 1 8 8 LEU HD13 H 1 0.633 0.02 . . . . . . . . . . 6483 1 41 . 1 1 8 8 LEU HD21 H 1 0.455 0.003 . . . . . . . . . . 6483 1 42 . 1 1 8 8 LEU HD22 H 1 0.455 0.003 . . . . . . . . . . 6483 1 43 . 1 1 8 8 LEU HD23 H 1 0.455 0.003 . . . . . . . . . . 6483 1 44 . 1 1 8 8 LEU N N 15 121.071 0.049 . . . . . . . . . . 6483 1 45 . 1 1 9 9 VAL H H 1 8.746 0.02 . . . . . . . . . . 6483 1 46 . 1 1 9 9 VAL HA H 1 4.530 0.007 . . . . . . . . . . 6483 1 47 . 1 1 9 9 VAL HB H 1 1.816 0.001 . . . . . . . . . . 6483 1 48 . 1 1 9 9 VAL HG11 H 1 0.824 0.02 . . . . . . . . . . 6483 1 49 . 1 1 9 9 VAL HG12 H 1 0.824 0.02 . . . . . . . . . . 6483 1 50 . 1 1 9 9 VAL HG13 H 1 0.824 0.02 . . . . . . . . . . 6483 1 51 . 1 1 9 9 VAL HG21 H 1 0.798 0.02 . . . . . . . . . . 6483 1 52 . 1 1 9 9 VAL HG22 H 1 0.798 0.02 . . . . . . . . . . 6483 1 53 . 1 1 9 9 VAL HG23 H 1 0.798 0.02 . . . . . . . . . . 6483 1 54 . 1 1 9 9 VAL N N 15 121.952 0.003 . . . . . . . . . . 6483 1 55 . 1 1 10 10 VAL H H 1 8.799 0.02 . . . . . . . . . . 6483 1 56 . 1 1 10 10 VAL HA H 1 4.067 0.02 . . . . . . . . . . 6483 1 57 . 1 1 10 10 VAL HB H 1 1.626 0.02 . . . . . . . . . . 6483 1 58 . 1 1 10 10 VAL HG11 H 1 0.414 0.003 . . . . . . . . . . 6483 1 59 . 1 1 10 10 VAL HG12 H 1 0.414 0.003 . . . . . . . . . . 6483 1 60 . 1 1 10 10 VAL HG13 H 1 0.414 0.003 . . . . . . . . . . 6483 1 61 . 1 1 10 10 VAL HG21 H 1 0.486 0.001 . . . . . . . . . . 6483 1 62 . 1 1 10 10 VAL HG22 H 1 0.486 0.001 . . . . . . . . . . 6483 1 63 . 1 1 10 10 VAL HG23 H 1 0.486 0.001 . . . . . . . . . . 6483 1 64 . 1 1 10 10 VAL N N 15 126.538 0.059 . . . . . . . . . . 6483 1 65 . 1 1 11 11 ARG H H 1 8.086 0.001 . . . . . . . . . . 6483 1 66 . 1 1 11 11 ARG HA H 1 4.500 0.02 . . . . . . . . . . 6483 1 67 . 1 1 11 11 ARG HB2 H 1 1.875 0.02 . . . . . . . . . . 6483 1 68 . 1 1 11 11 ARG HG2 H 1 1.652 0.02 . . . . . . . . . . 6483 1 69 . 1 1 11 11 ARG HG3 H 1 1.529 0.02 . . . . . . . . . . 6483 1 70 . 1 1 11 11 ARG N N 15 125.743 0.2 . . . . . . . . . . 6483 1 71 . 1 1 12 12 GLY H H 1 8.455 0.02 . . . . . . . . . . 6483 1 72 . 1 1 12 12 GLY HA2 H 1 3.596 0.008 . . . . . . . . . . 6483 1 73 . 1 1 12 12 GLY N N 15 108.598 0.044 . . . . . . . . . . 6483 1 74 . 1 1 13 13 MET H H 1 8.619 0.02 . . . . . . . . . . 6483 1 75 . 1 1 13 13 MET HA H 1 4.823 0.02 . . . . . . . . . . 6483 1 76 . 1 1 13 13 MET HG3 H 1 1.953 0.02 . . . . . . . . . . 6483 1 77 . 1 1 13 13 MET HE1 H 1 1.696 0.02 . . . . . . . . . . 6483 1 78 . 1 1 13 13 MET HE2 H 1 1.696 0.02 . . . . . . . . . . 6483 1 79 . 1 1 13 13 MET HE3 H 1 1.696 0.02 . . . . . . . . . . 6483 1 80 . 1 1 13 13 MET N N 15 119.932 0.2 . . . . . . . . . . 6483 1 81 . 1 1 13 13 MET HG2 H 1 2.191 0.02 . . . . . . . . . . 6483 1 82 . 1 1 13 13 MET HB3 H 1 1.346 0.02 . . . . . . . . . . 6483 1 83 . 1 1 13 13 MET HB2 H 1 1.460 0.02 . . . . . . . . . . 6483 1 84 . 1 1 14 14 THR H H 1 10.457 0.02 . . . . . . . . . . 6483 1 85 . 1 1 14 14 THR HA H 1 4.676 0.02 . . . . . . . . . . 6483 1 86 . 1 1 14 14 THR HG21 H 1 1.070 0.02 . . . . . . . . . . 6483 1 87 . 1 1 14 14 THR HG22 H 1 1.070 0.02 . . . . . . . . . . 6483 1 88 . 1 1 14 14 THR HG23 H 1 1.070 0.02 . . . . . . . . . . 6483 1 89 . 1 1 14 14 THR N N 15 118.467 0.2 . . . . . . . . . . 6483 1 90 . 1 1 15 15 CYS H H 1 8.545 0.02 . . . . . . . . . . 6483 1 91 . 1 1 15 15 CYS HA H 1 4.933 0.02 . . . . . . . . . . 6483 1 92 . 1 1 15 15 CYS HB2 H 1 3.198 0.02 . . . . . . . . . . 6483 1 93 . 1 1 15 15 CYS HB3 H 1 2.978 0.02 . . . . . . . . . . 6483 1 94 . 1 1 15 15 CYS N N 15 121.984 0.2 . . . . . . . . . . 6483 1 95 . 1 1 16 16 ALA HB1 H 1 1.390 0.02 . . . . . . . . . . 6483 1 96 . 1 1 16 16 ALA HB2 H 1 1.390 0.02 . . . . . . . . . . 6483 1 97 . 1 1 16 16 ALA HB3 H 1 1.390 0.02 . . . . . . . . . . 6483 1 98 . 1 1 16 16 ALA HA H 1 3.982 0.02 . . . . . . . . . . 6483 1 99 . 1 1 17 17 SER HB2 H 1 4.021 0.02 . . . . . . . . . . 6483 1 100 . 1 1 17 17 SER HA H 1 4.268 0.02 . . . . . . . . . . 6483 1 101 . 1 1 17 17 SER HB3 H 1 3.946 0.02 . . . . . . . . . . 6483 1 102 . 1 1 18 18 CYS H H 1 7.784 0.02 . . . . . . . . . . 6483 1 103 . 1 1 18 18 CYS HA H 1 3.931 0.02 . . . . . . . . . . 6483 1 104 . 1 1 18 18 CYS HB3 H 1 2.800 0.002 . . . . . . . . . . 6483 1 105 . 1 1 18 18 CYS N N 15 125.825 0.041 . . . . . . . . . . 6483 1 106 . 1 1 18 18 CYS HB2 H 1 3.170 0.005 . . . . . . . . . . 6483 1 107 . 1 1 19 19 VAL H H 1 6.636 0.001 . . . . . . . . . . 6483 1 108 . 1 1 19 19 VAL HA H 1 3.062 0.02 . . . . . . . . . . 6483 1 109 . 1 1 19 19 VAL HB H 1 2.115 0.02 . . . . . . . . . . 6483 1 110 . 1 1 19 19 VAL HG11 H 1 0.835 0.02 . . . . . . . . . . 6483 1 111 . 1 1 19 19 VAL HG12 H 1 0.835 0.02 . . . . . . . . . . 6483 1 112 . 1 1 19 19 VAL HG13 H 1 0.835 0.02 . . . . . . . . . . 6483 1 113 . 1 1 19 19 VAL HG21 H 1 0.769 0.02 . . . . . . . . . . 6483 1 114 . 1 1 19 19 VAL HG22 H 1 0.769 0.02 . . . . . . . . . . 6483 1 115 . 1 1 19 19 VAL HG23 H 1 0.769 0.02 . . . . . . . . . . 6483 1 116 . 1 1 19 19 VAL N N 15 117.026 0.053 . . . . . . . . . . 6483 1 117 . 1 1 20 20 HIS H H 1 7.743 0.001 . . . . . . . . . . 6483 1 118 . 1 1 20 20 HIS HA H 1 4.308 0.002 . . . . . . . . . . 6483 1 119 . 1 1 20 20 HIS HB3 H 1 3.123 0.003 . . . . . . . . . . 6483 1 120 . 1 1 20 20 HIS HD2 H 1 6.996 0.02 . . . . . . . . . . 6483 1 121 . 1 1 20 20 HIS N N 15 116.744 0.014 . . . . . . . . . . 6483 1 122 . 1 1 21 21 LYS H H 1 8.211 0.004 . . . . . . . . . . 6483 1 123 . 1 1 21 21 LYS HA H 1 3.872 0.004 . . . . . . . . . . 6483 1 124 . 1 1 21 21 LYS HB2 H 1 2.056 0.005 . . . . . . . . . . 6483 1 125 . 1 1 21 21 LYS HG2 H 1 1.563 0.02 . . . . . . . . . . 6483 1 126 . 1 1 21 21 LYS HG3 H 1 1.423 0.02 . . . . . . . . . . 6483 1 127 . 1 1 21 21 LYS HD2 H 1 1.768 0.02 . . . . . . . . . . 6483 1 128 . 1 1 21 21 LYS N N 15 121.483 0.066 . . . . . . . . . . 6483 1 129 . 1 1 22 22 ILE H H 1 7.607 0.02 . . . . . . . . . . 6483 1 130 . 1 1 22 22 ILE HA H 1 3.334 0.005 . . . . . . . . . . 6483 1 131 . 1 1 22 22 ILE HG13 H 1 1.541 0.02 . . . . . . . . . . 6483 1 132 . 1 1 22 22 ILE HG21 H 1 0.258 0.001 . . . . . . . . . . 6483 1 133 . 1 1 22 22 ILE HG22 H 1 0.258 0.001 . . . . . . . . . . 6483 1 134 . 1 1 22 22 ILE HG23 H 1 0.258 0.001 . . . . . . . . . . 6483 1 135 . 1 1 22 22 ILE HG12 H 1 0.444 0.003 . . . . . . . . . . 6483 1 136 . 1 1 22 22 ILE HB H 1 1.438 0.02 . . . . . . . . . . 6483 1 137 . 1 1 22 22 ILE HD11 H 1 -0.168 0.004 . . . . . . . . . . 6483 1 138 . 1 1 22 22 ILE HD12 H 1 -0.168 0.004 . . . . . . . . . . 6483 1 139 . 1 1 22 22 ILE HD13 H 1 -0.168 0.004 . . . . . . . . . . 6483 1 140 . 1 1 22 22 ILE N N 15 118.616 0.061 . . . . . . . . . . 6483 1 141 . 1 1 23 23 GLU H H 1 8.510 0.002 . . . . . . . . . . 6483 1 142 . 1 1 23 23 GLU HA H 1 3.654 0.009 . . . . . . . . . . 6483 1 143 . 1 1 23 23 GLU HB2 H 1 1.905 0.02 . . . . . . . . . . 6483 1 144 . 1 1 23 23 GLU HB3 H 1 1.844 0.02 . . . . . . . . . . 6483 1 145 . 1 1 23 23 GLU HG2 H 1 2.355 0.02 . . . . . . . . . . 6483 1 146 . 1 1 23 23 GLU N N 15 117.182 0.035 . . . . . . . . . . 6483 1 147 . 1 1 24 24 SER H H 1 8.514 0.002 . . . . . . . . . . 6483 1 148 . 1 1 24 24 SER HA H 1 3.904 0.02 . . . . . . . . . . 6483 1 149 . 1 1 24 24 SER HB2 H 1 3.630 0.02 . . . . . . . . . . 6483 1 150 . 1 1 24 24 SER HB3 H 1 3.561 0.02 . . . . . . . . . . 6483 1 151 . 1 1 24 24 SER N N 15 113.112 0.042 . . . . . . . . . . 6483 1 152 . 1 1 25 25 SER H H 1 7.270 0.02 . . . . . . . . . . 6483 1 153 . 1 1 25 25 SER HA H 1 4.161 0.005 . . . . . . . . . . 6483 1 154 . 1 1 25 25 SER HB2 H 1 3.857 0.002 . . . . . . . . . . 6483 1 155 . 1 1 25 25 SER HB3 H 1 3.654 0.003 . . . . . . . . . . 6483 1 156 . 1 1 25 25 SER N N 15 115.431 0.003 . . . . . . . . . . 6483 1 157 . 1 1 26 26 LEU H H 1 8.135 0.02 . . . . . . . . . . 6483 1 158 . 1 1 26 26 LEU HA H 1 4.005 0.006 . . . . . . . . . . 6483 1 159 . 1 1 26 26 LEU HB2 H 1 1.875 0.002 . . . . . . . . . . 6483 1 160 . 1 1 26 26 LEU HB3 H 1 1.623 0.002 . . . . . . . . . . 6483 1 161 . 1 1 26 26 LEU HG H 1 1.215 0.02 . . . . . . . . . . 6483 1 162 . 1 1 26 26 LEU HD11 H 1 0.597 0.001 . . . . . . . . . . 6483 1 163 . 1 1 26 26 LEU HD12 H 1 0.597 0.001 . . . . . . . . . . 6483 1 164 . 1 1 26 26 LEU HD13 H 1 0.597 0.001 . . . . . . . . . . 6483 1 165 . 1 1 26 26 LEU HD21 H 1 0.558 0.004 . . . . . . . . . . 6483 1 166 . 1 1 26 26 LEU HD22 H 1 0.558 0.004 . . . . . . . . . . 6483 1 167 . 1 1 26 26 LEU HD23 H 1 0.558 0.004 . . . . . . . . . . 6483 1 168 . 1 1 26 26 LEU N N 15 119.809 0.053 . . . . . . . . . . 6483 1 169 . 1 1 27 27 THR H H 1 7.696 0.006 . . . . . . . . . . 6483 1 170 . 1 1 27 27 THR HA H 1 3.796 0.003 . . . . . . . . . . 6483 1 171 . 1 1 27 27 THR HB H 1 4.234 0.003 . . . . . . . . . . 6483 1 172 . 1 1 27 27 THR HG21 H 1 1.162 0.002 . . . . . . . . . . 6483 1 173 . 1 1 27 27 THR HG22 H 1 1.162 0.002 . . . . . . . . . . 6483 1 174 . 1 1 27 27 THR HG23 H 1 1.162 0.002 . . . . . . . . . . 6483 1 175 . 1 1 27 27 THR N N 15 107.214 0.054 . . . . . . . . . . 6483 1 176 . 1 1 28 28 LYS H H 1 6.825 0.02 . . . . . . . . . . 6483 1 177 . 1 1 28 28 LYS HA H 1 4.178 0.02 . . . . . . . . . . 6483 1 178 . 1 1 28 28 LYS HB2 H 1 1.797 0.002 . . . . . . . . . . 6483 1 179 . 1 1 28 28 LYS HB3 H 1 1.687 0.001 . . . . . . . . . . 6483 1 180 . 1 1 28 28 LYS HG2 H 1 1.456 0.001 . . . . . . . . . . 6483 1 181 . 1 1 28 28 LYS HG3 H 1 1.382 0.004 . . . . . . . . . . 6483 1 182 . 1 1 28 28 LYS HD2 H 1 1.561 0.02 . . . . . . . . . . 6483 1 183 . 1 1 28 28 LYS N N 15 117.086 0.034 . . . . . . . . . . 6483 1 184 . 1 1 29 29 HIS H H 1 7.630 0.002 . . . . . . . . . . 6483 1 185 . 1 1 29 29 HIS HA H 1 4.288 0.02 . . . . . . . . . . 6483 1 186 . 1 1 29 29 HIS HB2 H 1 3.076 0.02 . . . . . . . . . . 6483 1 187 . 1 1 29 29 HIS HB3 H 1 2.972 0.02 . . . . . . . . . . 6483 1 188 . 1 1 29 29 HIS HD2 H 1 7.028 0.02 . . . . . . . . . . 6483 1 189 . 1 1 29 29 HIS N N 15 120.965 0.037 . . . . . . . . . . 6483 1 190 . 1 1 30 30 ARG H H 1 8.495 0.02 . . . . . . . . . . 6483 1 191 . 1 1 30 30 ARG N N 15 127.054 0.2 . . . . . . . . . . 6483 1 192 . 1 1 30 30 ARG HA H 1 3.959 0.02 . . . . . . . . . . 6483 1 193 . 1 1 30 30 ARG HB2 H 1 1.640 0.02 . . . . . . . . . . 6483 1 194 . 1 1 31 31 GLY HA2 H 1 4.001 0.003 . . . . . . . . . . 6483 1 195 . 1 1 31 31 GLY HA3 H 1 3.618 0.006 . . . . . . . . . . 6483 1 196 . 1 1 32 32 ILE H H 1 7.581 0.001 . . . . . . . . . . 6483 1 197 . 1 1 32 32 ILE HA H 1 4.127 0.009 . . . . . . . . . . 6483 1 198 . 1 1 32 32 ILE HB H 1 2.364 0.007 . . . . . . . . . . 6483 1 199 . 1 1 32 32 ILE HG13 H 1 1.113 0.011 . . . . . . . . . . 6483 1 200 . 1 1 32 32 ILE HG12 H 1 0.737 0.02 . . . . . . . . . . 6483 1 201 . 1 1 32 32 ILE HG21 H 1 0.675 0.003 . . . . . . . . . . 6483 1 202 . 1 1 32 32 ILE HG22 H 1 0.675 0.003 . . . . . . . . . . 6483 1 203 . 1 1 32 32 ILE HG23 H 1 0.675 0.003 . . . . . . . . . . 6483 1 204 . 1 1 32 32 ILE HD11 H 1 0.542 0.013 . . . . . . . . . . 6483 1 205 . 1 1 32 32 ILE HD12 H 1 0.542 0.013 . . . . . . . . . . 6483 1 206 . 1 1 32 32 ILE HD13 H 1 0.542 0.013 . . . . . . . . . . 6483 1 207 . 1 1 32 32 ILE N N 15 119.257 0.027 . . . . . . . . . . 6483 1 208 . 1 1 33 33 LEU H H 1 8.757 0.006 . . . . . . . . . . 6483 1 209 . 1 1 33 33 LEU HA H 1 4.342 0.002 . . . . . . . . . . 6483 1 210 . 1 1 33 33 LEU HB2 H 1 1.484 0.001 . . . . . . . . . . 6483 1 211 . 1 1 33 33 LEU HG H 1 1.201 0.001 . . . . . . . . . . 6483 1 212 . 1 1 33 33 LEU HD11 H 1 0.742 0.003 . . . . . . . . . . 6483 1 213 . 1 1 33 33 LEU HD12 H 1 0.742 0.003 . . . . . . . . . . 6483 1 214 . 1 1 33 33 LEU HD13 H 1 0.742 0.003 . . . . . . . . . . 6483 1 215 . 1 1 33 33 LEU HD21 H 1 0.688 0.002 . . . . . . . . . . 6483 1 216 . 1 1 33 33 LEU HD22 H 1 0.688 0.002 . . . . . . . . . . 6483 1 217 . 1 1 33 33 LEU HD23 H 1 0.688 0.002 . . . . . . . . . . 6483 1 218 . 1 1 33 33 LEU N N 15 128.443 0.041 . . . . . . . . . . 6483 1 219 . 1 1 34 34 TYR H H 1 7.731 0.001 . . . . . . . . . . 6483 1 220 . 1 1 34 34 TYR HA H 1 4.506 0.02 . . . . . . . . . . 6483 1 221 . 1 1 34 34 TYR HB3 H 1 3.180 0.02 . . . . . . . . . . 6483 1 222 . 1 1 34 34 TYR HB2 H 1 2.419 0.02 . . . . . . . . . . 6483 1 223 . 1 1 34 34 TYR HD1 H 1 6.907 0.02 . . . . . . . . . . 6483 1 224 . 1 1 34 34 TYR HE1 H 1 6.666 0.02 . . . . . . . . . . 6483 1 225 . 1 1 34 34 TYR N N 15 118.172 0.2 . . . . . . . . . . 6483 1 226 . 1 1 35 35 CYS H H 1 8.120 0.02 . . . . . . . . . . 6483 1 227 . 1 1 35 35 CYS N N 15 125.026 0.008 . . . . . . . . . . 6483 1 228 . 1 1 35 35 CYS HA H 1 4.919 0.02 . . . . . . . . . . 6483 1 229 . 1 1 35 35 CYS HB3 H 1 2.298 0.02 . . . . . . . . . . 6483 1 230 . 1 1 35 35 CYS HB2 H 1 2.478 0.02 . . . . . . . . . . 6483 1 231 . 1 1 36 36 SER H H 1 8.552 0.003 . . . . . . . . . . 6483 1 232 . 1 1 36 36 SER HA H 1 4.745 0.004 . . . . . . . . . . 6483 1 233 . 1 1 36 36 SER HB2 H 1 3.558 0.009 . . . . . . . . . . 6483 1 234 . 1 1 36 36 SER N N 15 121.860 0.049 . . . . . . . . . . 6483 1 235 . 1 1 37 37 VAL H H 1 9.418 0.004 . . . . . . . . . . 6483 1 236 . 1 1 37 37 VAL HA H 1 4.581 0.02 . . . . . . . . . . 6483 1 237 . 1 1 37 37 VAL HB H 1 1.851 0.02 . . . . . . . . . . 6483 1 238 . 1 1 37 37 VAL HG11 H 1 0.537 0.003 . . . . . . . . . . 6483 1 239 . 1 1 37 37 VAL HG12 H 1 0.537 0.003 . . . . . . . . . . 6483 1 240 . 1 1 37 37 VAL HG13 H 1 0.537 0.003 . . . . . . . . . . 6483 1 241 . 1 1 37 37 VAL HG21 H 1 0.595 0.002 . . . . . . . . . . 6483 1 242 . 1 1 37 37 VAL HG22 H 1 0.595 0.002 . . . . . . . . . . 6483 1 243 . 1 1 37 37 VAL HG23 H 1 0.595 0.002 . . . . . . . . . . 6483 1 244 . 1 1 37 37 VAL N N 15 128.841 0.2 . . . . . . . . . . 6483 1 245 . 1 1 38 38 ALA H H 1 8.443 0.001 . . . . . . . . . . 6483 1 246 . 1 1 38 38 ALA HA H 1 4.573 0.003 . . . . . . . . . . 6483 1 247 . 1 1 38 38 ALA HB1 H 1 1.310 0.003 . . . . . . . . . . 6483 1 248 . 1 1 38 38 ALA HB2 H 1 1.310 0.003 . . . . . . . . . . 6483 1 249 . 1 1 38 38 ALA HB3 H 1 1.310 0.003 . . . . . . . . . . 6483 1 250 . 1 1 38 38 ALA N N 15 129.920 0.012 . . . . . . . . . . 6483 1 251 . 1 1 39 39 LEU H H 1 8.554 0.02 . . . . . . . . . . 6483 1 252 . 1 1 39 39 LEU HA H 1 3.736 0.002 . . . . . . . . . . 6483 1 253 . 1 1 39 39 LEU HB2 H 1 1.556 0.002 . . . . . . . . . . 6483 1 254 . 1 1 39 39 LEU HG H 1 1.309 0.02 . . . . . . . . . . 6483 1 255 . 1 1 39 39 LEU HD11 H 1 0.822 0.006 . . . . . . . . . . 6483 1 256 . 1 1 39 39 LEU HD12 H 1 0.822 0.006 . . . . . . . . . . 6483 1 257 . 1 1 39 39 LEU HD13 H 1 0.822 0.006 . . . . . . . . . . 6483 1 258 . 1 1 39 39 LEU HD21 H 1 0.568 0.007 . . . . . . . . . . 6483 1 259 . 1 1 39 39 LEU HD22 H 1 0.568 0.007 . . . . . . . . . . 6483 1 260 . 1 1 39 39 LEU HD23 H 1 0.568 0.007 . . . . . . . . . . 6483 1 261 . 1 1 39 39 LEU N N 15 125.326 0.023 . . . . . . . . . . 6483 1 262 . 1 1 40 40 ALA H H 1 8.517 0.002 . . . . . . . . . . 6483 1 263 . 1 1 40 40 ALA HA H 1 3.926 0.001 . . . . . . . . . . 6483 1 264 . 1 1 40 40 ALA HB1 H 1 1.314 0.001 . . . . . . . . . . 6483 1 265 . 1 1 40 40 ALA HB2 H 1 1.314 0.001 . . . . . . . . . . 6483 1 266 . 1 1 40 40 ALA HB3 H 1 1.314 0.001 . . . . . . . . . . 6483 1 267 . 1 1 40 40 ALA N N 15 116.376 0.067 . . . . . . . . . . 6483 1 268 . 1 1 41 41 THR H H 1 6.652 0.006 . . . . . . . . . . 6483 1 269 . 1 1 41 41 THR HA H 1 4.237 0.002 . . . . . . . . . . 6483 1 270 . 1 1 41 41 THR HB H 1 3.702 0.02 . . . . . . . . . . 6483 1 271 . 1 1 41 41 THR HG21 H 1 1.017 0.02 . . . . . . . . . . 6483 1 272 . 1 1 41 41 THR HG22 H 1 1.017 0.02 . . . . . . . . . . 6483 1 273 . 1 1 41 41 THR HG23 H 1 1.017 0.02 . . . . . . . . . . 6483 1 274 . 1 1 41 41 THR N N 15 100.726 0.079 . . . . . . . . . . 6483 1 275 . 1 1 42 42 ASN H H 1 7.726 0.001 . . . . . . . . . . 6483 1 276 . 1 1 42 42 ASN HA H 1 3.898 0.005 . . . . . . . . . . 6483 1 277 . 1 1 42 42 ASN HB2 H 1 3.007 0.02 . . . . . . . . . . 6483 1 278 . 1 1 42 42 ASN HB3 H 1 3.076 0.02 . . . . . . . . . . 6483 1 279 . 1 1 42 42 ASN HD21 H 1 7.095 0.02 . . . . . . . . . . 6483 1 280 . 1 1 42 42 ASN HD22 H 1 6.748 0.02 . . . . . . . . . . 6483 1 281 . 1 1 42 42 ASN N N 15 115.423 0.001 . . . . . . . . . . 6483 1 282 . 1 1 42 42 ASN ND2 N 15 112.056 0.2 . . . . . . . . . . 6483 1 283 . 1 1 43 43 LYS H H 1 7.468 0.004 . . . . . . . . . . 6483 1 284 . 1 1 43 43 LYS HA H 1 5.078 0.002 . . . . . . . . . . 6483 1 285 . 1 1 43 43 LYS HB2 H 1 1.538 0.02 . . . . . . . . . . 6483 1 286 . 1 1 43 43 LYS HB3 H 1 1.493 0.001 . . . . . . . . . . 6483 1 287 . 1 1 43 43 LYS HG2 H 1 1.140 0.002 . . . . . . . . . . 6483 1 288 . 1 1 43 43 LYS HD2 H 1 1.388 0.002 . . . . . . . . . . 6483 1 289 . 1 1 43 43 LYS N N 15 116.058 0.065 . . . . . . . . . . 6483 1 290 . 1 1 44 44 ALA H H 1 9.056 0.02 . . . . . . . . . . 6483 1 291 . 1 1 44 44 ALA HA H 1 5.147 0.006 . . . . . . . . . . 6483 1 292 . 1 1 44 44 ALA HB1 H 1 0.887 0.003 . . . . . . . . . . 6483 1 293 . 1 1 44 44 ALA HB2 H 1 0.887 0.003 . . . . . . . . . . 6483 1 294 . 1 1 44 44 ALA HB3 H 1 0.887 0.003 . . . . . . . . . . 6483 1 295 . 1 1 44 44 ALA N N 15 123.711 0.030 . . . . . . . . . . 6483 1 296 . 1 1 45 45 HIS H H 1 8.944 0.001 . . . . . . . . . . 6483 1 297 . 1 1 45 45 HIS HA H 1 4.946 0.02 . . . . . . . . . . 6483 1 298 . 1 1 45 45 HIS HB2 H 1 3.214 0.02 . . . . . . . . . . 6483 1 299 . 1 1 45 45 HIS HB3 H 1 2.998 0.02 . . . . . . . . . . 6483 1 300 . 1 1 45 45 HIS HD2 H 1 6.735 0.02 . . . . . . . . . . 6483 1 301 . 1 1 45 45 HIS N N 15 122.986 0.004 . . . . . . . . . . 6483 1 302 . 1 1 46 46 ILE H H 1 8.747 0.02 . . . . . . . . . . 6483 1 303 . 1 1 46 46 ILE HA H 1 4.872 0.001 . . . . . . . . . . 6483 1 304 . 1 1 46 46 ILE HB H 1 1.641 0.02 . . . . . . . . . . 6483 1 305 . 1 1 46 46 ILE HG21 H 1 0.544 0.02 . . . . . . . . . . 6483 1 306 . 1 1 46 46 ILE HG22 H 1 0.544 0.02 . . . . . . . . . . 6483 1 307 . 1 1 46 46 ILE HG23 H 1 0.544 0.02 . . . . . . . . . . 6483 1 308 . 1 1 46 46 ILE HG12 H 1 0.873 0.02 . . . . . . . . . . 6483 1 309 . 1 1 46 46 ILE HD11 H 1 0.479 0.002 . . . . . . . . . . 6483 1 310 . 1 1 46 46 ILE HD12 H 1 0.479 0.002 . . . . . . . . . . 6483 1 311 . 1 1 46 46 ILE HD13 H 1 0.479 0.002 . . . . . . . . . . 6483 1 312 . 1 1 46 46 ILE N N 15 125.782 0.026 . . . . . . . . . . 6483 1 313 . 1 1 47 47 LYS H H 1 8.831 0.002 . . . . . . . . . . 6483 1 314 . 1 1 47 47 LYS HA H 1 5.523 0.003 . . . . . . . . . . 6483 1 315 . 1 1 47 47 LYS HB2 H 1 1.612 0.002 . . . . . . . . . . 6483 1 316 . 1 1 47 47 LYS HB3 H 1 1.763 0.001 . . . . . . . . . . 6483 1 317 . 1 1 47 47 LYS HG3 H 1 1.306 0.004 . . . . . . . . . . 6483 1 318 . 1 1 47 47 LYS HG2 H 1 1.416 0.02 . . . . . . . . . . 6483 1 319 . 1 1 47 47 LYS N N 15 126.081 0.006 . . . . . . . . . . 6483 1 320 . 1 1 48 48 TYR H H 1 9.030 0.001 . . . . . . . . . . 6483 1 321 . 1 1 48 48 TYR HA H 1 5.386 0.008 . . . . . . . . . . 6483 1 322 . 1 1 48 48 TYR HB2 H 1 2.702 0.002 . . . . . . . . . . 6483 1 323 . 1 1 48 48 TYR HB3 H 1 2.382 0.004 . . . . . . . . . . 6483 1 324 . 1 1 48 48 TYR HD1 H 1 6.573 0.003 . . . . . . . . . . 6483 1 325 . 1 1 48 48 TYR HE1 H 1 6.542 0.002 . . . . . . . . . . 6483 1 326 . 1 1 48 48 TYR N N 15 122.930 0.060 . . . . . . . . . . 6483 1 327 . 1 1 49 49 ASP H H 1 8.849 0.003 . . . . . . . . . . 6483 1 328 . 1 1 49 49 ASP HA H 1 5.001 0.02 . . . . . . . . . . 6483 1 329 . 1 1 49 49 ASP HB2 H 1 2.931 0.02 . . . . . . . . . . 6483 1 330 . 1 1 49 49 ASP HB3 H 1 2.361 0.02 . . . . . . . . . . 6483 1 331 . 1 1 49 49 ASP N N 15 119.943 0.028 . . . . . . . . . . 6483 1 332 . 1 1 50 50 PRO HA H 1 5.260 0.004 . . . . . . . . . . 6483 1 333 . 1 1 50 50 PRO HB3 H 1 2.296 0.02 . . . . . . . . . . 6483 1 334 . 1 1 50 50 PRO HG2 H 1 1.833 0.02 . . . . . . . . . . 6483 1 335 . 1 1 50 50 PRO HD2 H 1 3.806 0.018 . . . . . . . . . . 6483 1 336 . 1 1 50 50 PRO HD3 H 1 3.917 0.004 . . . . . . . . . . 6483 1 337 . 1 1 51 51 GLU H H 1 8.334 0.005 . . . . . . . . . . 6483 1 338 . 1 1 51 51 GLU HA H 1 4.104 0.02 . . . . . . . . . . 6483 1 339 . 1 1 51 51 GLU HB2 H 1 1.966 0.02 . . . . . . . . . . 6483 1 340 . 1 1 51 51 GLU HG2 H 1 2.128 0.02 . . . . . . . . . . 6483 1 341 . 1 1 51 51 GLU HG3 H 1 2.289 0.02 . . . . . . . . . . 6483 1 342 . 1 1 51 51 GLU N N 15 116.204 0.065 . . . . . . . . . . 6483 1 343 . 1 1 52 52 ILE H H 1 7.911 0.002 . . . . . . . . . . 6483 1 344 . 1 1 52 52 ILE HA H 1 4.054 0.02 . . . . . . . . . . 6483 1 345 . 1 1 52 52 ILE HB H 1 1.780 0.006 . . . . . . . . . . 6483 1 346 . 1 1 52 52 ILE HG21 H 1 0.946 0.02 . . . . . . . . . . 6483 1 347 . 1 1 52 52 ILE HG22 H 1 0.946 0.02 . . . . . . . . . . 6483 1 348 . 1 1 52 52 ILE HG23 H 1 0.946 0.02 . . . . . . . . . . 6483 1 349 . 1 1 52 52 ILE HG12 H 1 1.192 0.176 . . . . . . . . . . 6483 1 350 . 1 1 52 52 ILE HD11 H 1 0.758 0.001 . . . . . . . . . . 6483 1 351 . 1 1 52 52 ILE HD12 H 1 0.758 0.001 . . . . . . . . . . 6483 1 352 . 1 1 52 52 ILE HD13 H 1 0.758 0.001 . . . . . . . . . . 6483 1 353 . 1 1 52 52 ILE N N 15 117.088 0.029 . . . . . . . . . . 6483 1 354 . 1 1 53 53 ILE H H 1 8.317 0.004 . . . . . . . . . . 6483 1 355 . 1 1 53 53 ILE HA H 1 4.425 0.013 . . . . . . . . . . 6483 1 356 . 1 1 53 53 ILE HG12 H 1 1.155 0.003 . . . . . . . . . . 6483 1 357 . 1 1 53 53 ILE HD11 H 1 0.449 0.005 . . . . . . . . . . 6483 1 358 . 1 1 53 53 ILE HD12 H 1 0.449 0.005 . . . . . . . . . . 6483 1 359 . 1 1 53 53 ILE HD13 H 1 0.449 0.005 . . . . . . . . . . 6483 1 360 . 1 1 53 53 ILE HB H 1 1.622 0.002 . . . . . . . . . . 6483 1 361 . 1 1 53 53 ILE HG13 H 1 1.533 0.018 . . . . . . . . . . 6483 1 362 . 1 1 53 53 ILE HG21 H 1 0.673 0.006 . . . . . . . . . . 6483 1 363 . 1 1 53 53 ILE HG22 H 1 0.673 0.006 . . . . . . . . . . 6483 1 364 . 1 1 53 53 ILE HG23 H 1 0.673 0.006 . . . . . . . . . . 6483 1 365 . 1 1 53 53 ILE N N 15 121.217 0.033 . . . . . . . . . . 6483 1 366 . 1 1 54 54 GLY H H 1 7.911 0.002 . . . . . . . . . . 6483 1 367 . 1 1 54 54 GLY HA2 H 1 4.745 0.02 . . . . . . . . . . 6483 1 368 . 1 1 54 54 GLY HA3 H 1 3.663 0.02 . . . . . . . . . . 6483 1 369 . 1 1 54 54 GLY N N 15 107.820 0.026 . . . . . . . . . . 6483 1 370 . 1 1 55 55 PRO HD2 H 1 3.522 0.009 . . . . . . . . . . 6483 1 371 . 1 1 56 56 ARG H H 1 8.554 0.001 . . . . . . . . . . 6483 1 372 . 1 1 56 56 ARG HA H 1 3.700 0.008 . . . . . . . . . . 6483 1 373 . 1 1 56 56 ARG HB2 H 1 1.560 0.001 . . . . . . . . . . 6483 1 374 . 1 1 56 56 ARG HG2 H 1 1.704 0.007 . . . . . . . . . . 6483 1 375 . 1 1 56 56 ARG N N 15 115.136 0.027 . . . . . . . . . . 6483 1 376 . 1 1 56 56 ARG HD2 H 1 3.037 0.02 . . . . . . . . . . 6483 1 377 . 1 1 57 57 ASP H H 1 7.176 0.02 . . . . . . . . . . 6483 1 378 . 1 1 57 57 ASP HA H 1 4.317 0.006 . . . . . . . . . . 6483 1 379 . 1 1 57 57 ASP HB2 H 1 2.691 0.02 . . . . . . . . . . 6483 1 380 . 1 1 57 57 ASP HB3 H 1 2.613 0.02 . . . . . . . . . . 6483 1 381 . 1 1 57 57 ASP N N 15 117.376 0.056 . . . . . . . . . . 6483 1 382 . 1 1 58 58 ILE H H 1 7.203 0.02 . . . . . . . . . . 6483 1 383 . 1 1 58 58 ILE HA H 1 3.057 0.007 . . . . . . . . . . 6483 1 384 . 1 1 58 58 ILE HB H 1 1.488 0.02 . . . . . . . . . . 6483 1 385 . 1 1 58 58 ILE HG21 H 1 0.363 0.02 . . . . . . . . . . 6483 1 386 . 1 1 58 58 ILE HG22 H 1 0.363 0.02 . . . . . . . . . . 6483 1 387 . 1 1 58 58 ILE HG23 H 1 0.363 0.02 . . . . . . . . . . 6483 1 388 . 1 1 58 58 ILE HG12 H 1 1.374 0.02 . . . . . . . . . . 6483 1 389 . 1 1 58 58 ILE HG13 H 1 0.496 0.002 . . . . . . . . . . 6483 1 390 . 1 1 58 58 ILE HD11 H 1 -0.144 0.015 . . . . . . . . . . 6483 1 391 . 1 1 58 58 ILE HD12 H 1 -0.144 0.015 . . . . . . . . . . 6483 1 392 . 1 1 58 58 ILE HD13 H 1 -0.144 0.015 . . . . . . . . . . 6483 1 393 . 1 1 58 58 ILE N N 15 121.548 0.025 . . . . . . . . . . 6483 1 394 . 1 1 59 59 ILE H H 1 8.152 0.02 . . . . . . . . . . 6483 1 395 . 1 1 59 59 ILE HA H 1 3.173 0.004 . . . . . . . . . . 6483 1 396 . 1 1 59 59 ILE HB H 1 1.694 0.001 . . . . . . . . . . 6483 1 397 . 1 1 59 59 ILE HG21 H 1 0.732 0.003 . . . . . . . . . . 6483 1 398 . 1 1 59 59 ILE HG22 H 1 0.732 0.003 . . . . . . . . . . 6483 1 399 . 1 1 59 59 ILE HG23 H 1 0.732 0.003 . . . . . . . . . . 6483 1 400 . 1 1 59 59 ILE HG12 H 1 1.482 0.002 . . . . . . . . . . 6483 1 401 . 1 1 59 59 ILE HD11 H 1 0.621 0.003 . . . . . . . . . . 6483 1 402 . 1 1 59 59 ILE HD12 H 1 0.621 0.003 . . . . . . . . . . 6483 1 403 . 1 1 59 59 ILE HD13 H 1 0.621 0.003 . . . . . . . . . . 6483 1 404 . 1 1 59 59 ILE N N 15 119.589 0.032 . . . . . . . . . . 6483 1 405 . 1 1 60 60 HIS H H 1 8.032 0.001 . . . . . . . . . . 6483 1 406 . 1 1 60 60 HIS HA H 1 4.472 0.003 . . . . . . . . . . 6483 1 407 . 1 1 60 60 HIS HB2 H 1 3.210 0.02 . . . . . . . . . . 6483 1 408 . 1 1 60 60 HIS HD2 H 1 7.111 0.02 . . . . . . . . . . 6483 1 409 . 1 1 60 60 HIS N N 15 117.450 0.034 . . . . . . . . . . 6483 1 410 . 1 1 60 60 HIS HE1 H 1 8.045 0.02 . . . . . . . . . . 6483 1 411 . 1 1 61 61 THR H H 1 7.985 0.002 . . . . . . . . . . 6483 1 412 . 1 1 61 61 THR HA H 1 3.710 0.003 . . . . . . . . . . 6483 1 413 . 1 1 61 61 THR HB H 1 4.076 0.002 . . . . . . . . . . 6483 1 414 . 1 1 61 61 THR HG21 H 1 0.834 0.004 . . . . . . . . . . 6483 1 415 . 1 1 61 61 THR HG22 H 1 0.834 0.004 . . . . . . . . . . 6483 1 416 . 1 1 61 61 THR HG23 H 1 0.834 0.004 . . . . . . . . . . 6483 1 417 . 1 1 61 61 THR N N 15 117.455 0.034 . . . . . . . . . . 6483 1 418 . 1 1 62 62 ILE H H 1 7.704 0.02 . . . . . . . . . . 6483 1 419 . 1 1 62 62 ILE HA H 1 3.449 0.005 . . . . . . . . . . 6483 1 420 . 1 1 62 62 ILE HB H 1 1.705 0.02 . . . . . . . . . . 6483 1 421 . 1 1 62 62 ILE HG21 H 1 0.703 0.008 . . . . . . . . . . 6483 1 422 . 1 1 62 62 ILE HG22 H 1 0.703 0.008 . . . . . . . . . . 6483 1 423 . 1 1 62 62 ILE HG23 H 1 0.703 0.008 . . . . . . . . . . 6483 1 424 . 1 1 62 62 ILE HG12 H 1 0.545 0.001 . . . . . . . . . . 6483 1 425 . 1 1 62 62 ILE HD11 H 1 0.405 0.002 . . . . . . . . . . 6483 1 426 . 1 1 62 62 ILE HD12 H 1 0.405 0.002 . . . . . . . . . . 6483 1 427 . 1 1 62 62 ILE HD13 H 1 0.405 0.002 . . . . . . . . . . 6483 1 428 . 1 1 62 62 ILE N N 15 121.228 0.032 . . . . . . . . . . 6483 1 429 . 1 1 63 63 GLU H H 1 8.457 0.002 . . . . . . . . . . 6483 1 430 . 1 1 63 63 GLU HA H 1 4.526 0.009 . . . . . . . . . . 6483 1 431 . 1 1 63 63 GLU HB3 H 1 1.925 0.001 . . . . . . . . . . 6483 1 432 . 1 1 63 63 GLU HB2 H 1 2.166 0.003 . . . . . . . . . . 6483 1 433 . 1 1 63 63 GLU HG3 H 1 2.368 0.001 . . . . . . . . . . 6483 1 434 . 1 1 63 63 GLU N N 15 120.293 0.066 . . . . . . . . . . 6483 1 435 . 1 1 64 64 SER H H 1 8.212 0.001 . . . . . . . . . . 6483 1 436 . 1 1 64 64 SER HA H 1 4.130 0.001 . . . . . . . . . . 6483 1 437 . 1 1 64 64 SER HB2 H 1 3.875 0.007 . . . . . . . . . . 6483 1 438 . 1 1 64 64 SER HB3 H 1 3.757 0.006 . . . . . . . . . . 6483 1 439 . 1 1 64 64 SER N N 15 116.494 0.035 . . . . . . . . . . 6483 1 440 . 1 1 65 65 LEU H H 1 7.296 0.001 . . . . . . . . . . 6483 1 441 . 1 1 65 65 LEU HA H 1 4.194 0.001 . . . . . . . . . . 6483 1 442 . 1 1 65 65 LEU HB2 H 1 2.146 0.02 . . . . . . . . . . 6483 1 443 . 1 1 65 65 LEU HB3 H 1 1.948 0.001 . . . . . . . . . . 6483 1 444 . 1 1 65 65 LEU HG H 1 1.543 0.001 . . . . . . . . . . 6483 1 445 . 1 1 65 65 LEU HD21 H 1 0.786 0.001 . . . . . . . . . . 6483 1 446 . 1 1 65 65 LEU HD22 H 1 0.786 0.001 . . . . . . . . . . 6483 1 447 . 1 1 65 65 LEU HD23 H 1 0.786 0.001 . . . . . . . . . . 6483 1 448 . 1 1 65 65 LEU HD11 H 1 0.737 0.02 . . . . . . . . . . 6483 1 449 . 1 1 65 65 LEU HD12 H 1 0.737 0.02 . . . . . . . . . . 6483 1 450 . 1 1 65 65 LEU HD13 H 1 0.737 0.02 . . . . . . . . . . 6483 1 451 . 1 1 65 65 LEU N N 15 120.272 0.032 . . . . . . . . . . 6483 1 452 . 1 1 66 66 GLY H H 1 7.813 0.001 . . . . . . . . . . 6483 1 453 . 1 1 66 66 GLY HA2 H 1 3.797 0.004 . . . . . . . . . . 6483 1 454 . 1 1 66 66 GLY HA3 H 1 3.457 0.005 . . . . . . . . . . 6483 1 455 . 1 1 66 66 GLY N N 15 104.067 0.009 . . . . . . . . . . 6483 1 456 . 1 1 67 67 PHE H H 1 6.732 0.002 . . . . . . . . . . 6483 1 457 . 1 1 67 67 PHE HA H 1 4.809 0.005 . . . . . . . . . . 6483 1 458 . 1 1 67 67 PHE HB2 H 1 3.049 0.005 . . . . . . . . . . 6483 1 459 . 1 1 67 67 PHE HB3 H 1 2.159 0.005 . . . . . . . . . . 6483 1 460 . 1 1 67 67 PHE HD1 H 1 6.821 0.02 . . . . . . . . . . 6483 1 461 . 1 1 67 67 PHE HE1 H 1 7.124 0.02 . . . . . . . . . . 6483 1 462 . 1 1 67 67 PHE HZ H 1 7.149 0.02 . . . . . . . . . . 6483 1 463 . 1 1 67 67 PHE N N 15 117.098 0.033 . . . . . . . . . . 6483 1 464 . 1 1 68 68 GLU H H 1 8.097 0.001 . . . . . . . . . . 6483 1 465 . 1 1 68 68 GLU HA H 1 5.042 0.02 . . . . . . . . . . 6483 1 466 . 1 1 68 68 GLU HB2 H 1 1.919 0.02 . . . . . . . . . . 6483 1 467 . 1 1 68 68 GLU HB3 H 1 1.784 0.02 . . . . . . . . . . 6483 1 468 . 1 1 68 68 GLU HG2 H 1 2.067 0.02 . . . . . . . . . . 6483 1 469 . 1 1 68 68 GLU N N 15 118.172 0.2 . . . . . . . . . . 6483 1 470 . 1 1 69 69 PRO HA H 1 5.571 0.02 . . . . . . . . . . 6483 1 471 . 1 1 69 69 PRO HB2 H 1 1.770 0.001 . . . . . . . . . . 6483 1 472 . 1 1 70 70 SER H H 1 9.096 0.02 . . . . . . . . . . 6483 1 473 . 1 1 70 70 SER HA H 1 4.540 0.001 . . . . . . . . . . 6483 1 474 . 1 1 70 70 SER HB2 H 1 3.728 0.001 . . . . . . . . . . 6483 1 475 . 1 1 70 70 SER HB3 H 1 3.618 0.001 . . . . . . . . . . 6483 1 476 . 1 1 70 70 SER N N 15 114.812 0.2 . . . . . . . . . . 6483 1 477 . 1 1 71 71 LEU H H 1 8.593 0.02 . . . . . . . . . . 6483 1 478 . 1 1 71 71 LEU HA H 1 4.244 0.02 . . . . . . . . . . 6483 1 479 . 1 1 71 71 LEU HB2 H 1 1.527 0.02 . . . . . . . . . . 6483 1 480 . 1 1 71 71 LEU HG H 1 1.462 0.001 . . . . . . . . . . 6483 1 481 . 1 1 71 71 LEU HD11 H 1 0.818 0.001 . . . . . . . . . . 6483 1 482 . 1 1 71 71 LEU HD12 H 1 0.818 0.001 . . . . . . . . . . 6483 1 483 . 1 1 71 71 LEU HD13 H 1 0.818 0.001 . . . . . . . . . . 6483 1 484 . 1 1 71 71 LEU HD21 H 1 0.782 0.001 . . . . . . . . . . 6483 1 485 . 1 1 71 71 LEU HD22 H 1 0.782 0.001 . . . . . . . . . . 6483 1 486 . 1 1 71 71 LEU HD23 H 1 0.782 0.001 . . . . . . . . . . 6483 1 487 . 1 1 71 71 LEU N N 15 124.068 0.025 . . . . . . . . . . 6483 1 488 . 1 1 72 72 VAL H H 1 8.121 0.02 . . . . . . . . . . 6483 1 489 . 1 1 72 72 VAL HA H 1 3.916 0.002 . . . . . . . . . . 6483 1 490 . 1 1 72 72 VAL HB H 1 1.816 0.02 . . . . . . . . . . 6483 1 491 . 1 1 72 72 VAL HG11 H 1 0.786 0.003 . . . . . . . . . . 6483 1 492 . 1 1 72 72 VAL HG12 H 1 0.786 0.003 . . . . . . . . . . 6483 1 493 . 1 1 72 72 VAL HG13 H 1 0.786 0.003 . . . . . . . . . . 6483 1 494 . 1 1 72 72 VAL HG21 H 1 0.786 0.005 . . . . . . . . . . 6483 1 495 . 1 1 72 72 VAL HG22 H 1 0.786 0.005 . . . . . . . . . . 6483 1 496 . 1 1 72 72 VAL HG23 H 1 0.786 0.005 . . . . . . . . . . 6483 1 497 . 1 1 72 72 VAL N N 15 122.530 0.058 . . . . . . . . . . 6483 1 498 . 1 1 73 73 LYS H H 1 8.284 0.02 . . . . . . . . . . 6483 1 499 . 1 1 73 73 LYS HA H 1 4.331 0.02 . . . . . . . . . . 6483 1 500 . 1 1 73 73 LYS HB2 H 1 1.619 0.02 . . . . . . . . . . 6483 1 501 . 1 1 73 73 LYS HB3 H 1 1.562 0.001 . . . . . . . . . . 6483 1 502 . 1 1 73 73 LYS HG2 H 1 1.204 0.001 . . . . . . . . . . 6483 1 503 . 1 1 73 73 LYS HD2 H 1 1.291 0.02 . . . . . . . . . . 6483 1 504 . 1 1 73 73 LYS N N 15 125.055 0.2 . . . . . . . . . . 6483 1 505 . 1 1 74 74 ILE H H 1 8.290 0.02 . . . . . . . . . . 6483 1 506 . 1 1 74 74 ILE N N 15 124.023 0.2 . . . . . . . . . . 6483 1 507 . 1 1 74 74 ILE HA H 1 4.212 0.02 . . . . . . . . . . 6483 1 508 . 1 1 74 74 ILE HB H 1 1.458 0.02 . . . . . . . . . . 6483 1 509 . 1 1 74 74 ILE HG21 H 1 0.791 0.02 . . . . . . . . . . 6483 1 510 . 1 1 74 74 ILE HG22 H 1 0.791 0.02 . . . . . . . . . . 6483 1 511 . 1 1 74 74 ILE HG23 H 1 0.791 0.02 . . . . . . . . . . 6483 1 512 . 1 1 74 74 ILE HD11 H 1 0.736 0.02 . . . . . . . . . . 6483 1 513 . 1 1 74 74 ILE HD12 H 1 0.736 0.02 . . . . . . . . . . 6483 1 514 . 1 1 74 74 ILE HD13 H 1 0.736 0.02 . . . . . . . . . . 6483 1 515 . 1 1 74 74 ILE HG12 H 1 1.025 0.02 . . . . . . . . . . 6483 1 516 . 1 1 74 74 ILE HG13 H 1 1.403 0.02 . . . . . . . . . . 6483 1 517 . 1 1 75 75 GLU H H 1 8.570 0.02 . . . . . . . . . . 6483 1 518 . 1 1 75 75 GLU HA H 1 4.244 0.02 . . . . . . . . . . 6483 1 519 . 1 1 75 75 GLU HB2 H 1 1.951 0.02 . . . . . . . . . . 6483 1 520 . 1 1 75 75 GLU HB3 H 1 1.839 0.02 . . . . . . . . . . 6483 1 521 . 1 1 75 75 GLU HG2 H 1 2.122 0.02 . . . . . . . . . . 6483 1 522 . 1 1 75 75 GLU N N 15 125.936 0.2 . . . . . . . . . . 6483 1 stop_ save_