data_6811 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6811 _Entry.Title ; Solution structure of apoCadA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-09-07 _Entry.Accession_date 2005-09-07 _Entry.Last_release_date 2007-01-26 _Entry.Original_release_date 2007-01-26 _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 . . . 6811 2 I. Bertini . . . 6811 3 S. Ciofi-Baffoni . . . 6811 4 X.-C. Su . . . 6811 5 R. Miras . . . 6811 6 N. Bal . . . 6811 7 E. Mintz . . . 6811 8 P. Catty . . . 6811 9 J. Shokes . E. . 6811 10 R. Scott . A. . 6811 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6811 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 75 6811 '1H chemical shifts' 458 6811 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 . . 2007-01-26 2005-09-07 original author . 6811 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6811 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16388822 _Citation.Full_citation . _Citation.Title ; Structural Basis for Metal Binding Specificity: the N-terminal Cadmium Binding Domain of the P1-type ATPase CadA. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 356 _Citation.Journal_issue 3 _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 638 _Citation.Page_last 650 _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 . . . 6811 1 2 I. Bertini . . . 6811 1 3 S. Ciofi-Baffoni . . . 6811 1 4 X.-C. Su . . . 6811 1 5 R. Miras . . . 6811 1 6 N. Bal . . . 6811 1 7 E. Mintz . . . 6811 1 8 P. Catty . . . 6811 1 9 J. Shokes . E. . 6811 1 10 R. Scott . A. . 6811 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID beta-alpha-beta-beta-alpha-beta 6811 1 'ferrodoxin-like fold' 6811 1 'metal binding protein' 6811 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CadA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CadA _Assembly.Entry_ID 6811 _Assembly.ID 1 _Assembly.Name 'cadmium-transporting ATPase (E.C.3.6.3.3)' _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 3.6.3.3 _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 6811 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 'Cadmium-transporting ATPase' 1 $CadA . . . reduced . . . . . 6811 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CadA abbreviation 6811 1 'cadmium-transporting ATPase (E.C.3.6.3.3)' system 6811 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CadA _Entity.Sf_category entity _Entity.Sf_framecode CadA _Entity.Entry_ID 6811 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'P-type ATPase' _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 ; MAEKTVYRVDGLSCTNCAAK FERNVKEIEGVTEAIVNFGA SKITVTGEASIQQVEQAGAF EHLKIIPEKEA ; _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 71 _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 PDB 2AJ0 . "Solution Structure Of Apocada" . . . . . 100.00 71 100.00 100.00 3.16e-42 . . . . 6811 1 2 no PDB 2AJ1 . "Solution Structure Of Apocada" . . . . . 100.00 71 100.00 100.00 3.16e-42 . . . . 6811 1 3 no EMBL CBV37084 . "cadmium transport ATPase [Listeria monocytogenes serotype 7 str. SLCC2482]" . . . . . 100.00 711 98.59 100.00 1.71e-38 . . . . 6811 1 4 no EMBL CBV37138 . "cadmium transport ATPase [Listeria monocytogenes SLCC2372]" . . . . . 100.00 711 98.59 100.00 1.71e-38 . . . . 6811 1 5 no EMBL CBV37201 . "cadmium transport ATPase [Listeria monocytogenes]" . . . . . 100.00 711 98.59 100.00 1.71e-38 . . . . 6811 1 6 no EMBL CCO11808 . "cadmium-translocating P-type ATPase [Carnobacterium maltaromaticum LMA28]" . . . . . 97.18 711 100.00 100.00 9.73e-38 . . . . 6811 1 7 no EMBL CDM15195 . "cadmium-transporting ATPase Tn5422 [Listeria monocytogenes R479a]" . . . . . 100.00 711 98.59 100.00 1.71e-38 . . . . 6811 1 8 no GB AAA25275 . "ATPase [Listeria monocytogenes]" . . . . . 100.00 711 98.59 100.00 1.71e-38 . . . . 6811 1 9 no GB ADB69774 . "cadmium-transporting ATPase [Listeria monocytogenes 08-5578]" . . . . . 100.00 711 98.59 100.00 1.71e-38 . . . . 6811 1 10 no GB ADI61866 . "cadmium resistance protein B [Listeria monocytogenes]" . . . . . 100.00 711 98.59 100.00 1.71e-38 . . . . 6811 1 11 no GB AGR27763 . "cadmium transporter [Listeria monocytogenes]" . . . . . 100.00 711 98.59 100.00 1.71e-38 . . . . 6811 1 12 no GB AGT06861 . "cadmium transporter [Listeria monocytogenes]" . . . . . 100.00 711 98.59 100.00 1.71e-38 . . . . 6811 1 13 no REF WP_003728466 . "MULTISPECIES: cadmium transporter [Listeria]" . . . . . 100.00 711 98.59 100.00 1.71e-38 . . . . 6811 1 14 no REF WP_015076936 . "cadmium-translocating P-type ATPase [Carnobacterium maltaromaticum]" . . . . . 97.18 711 100.00 100.00 9.73e-38 . . . . 6811 1 15 no REF WP_031644883 . "cadmium transporter [Listeria monocytogenes]" . . . . . 100.00 711 98.59 100.00 1.69e-38 . . . . 6811 1 16 no REF YP_003415136 . "cadmium-transporting ATPase [Listeria monocytogenes 08-5578]" . . . . . 100.00 711 98.59 100.00 1.71e-38 . . . . 6811 1 17 no REF YP_003728018 . "cadmium resistance protein B [Listeria monocytogenes]" . . . . . 100.00 711 98.59 100.00 1.71e-38 . . . . 6811 1 18 no SP Q60048 . "RecName: Full=Probable cadmium-transporting ATPase; AltName: Full=Cadmium efflux ATPase [Listeria monocytogenes]" . . . . . 100.00 711 98.59 100.00 1.71e-38 . . . . 6811 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CadA abbreviation 6811 1 'P-type ATPase' common 6811 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 . 6811 1 2 . ALA . 6811 1 3 . GLU . 6811 1 4 . LYS . 6811 1 5 . THR . 6811 1 6 . VAL . 6811 1 7 . TYR . 6811 1 8 . ARG . 6811 1 9 . VAL . 6811 1 10 . ASP . 6811 1 11 . GLY . 6811 1 12 . LEU . 6811 1 13 . SER . 6811 1 14 . CYS . 6811 1 15 . THR . 6811 1 16 . ASN . 6811 1 17 . CYS . 6811 1 18 . ALA . 6811 1 19 . ALA . 6811 1 20 . LYS . 6811 1 21 . PHE . 6811 1 22 . GLU . 6811 1 23 . ARG . 6811 1 24 . ASN . 6811 1 25 . VAL . 6811 1 26 . LYS . 6811 1 27 . GLU . 6811 1 28 . ILE . 6811 1 29 . GLU . 6811 1 30 . GLY . 6811 1 31 . VAL . 6811 1 32 . THR . 6811 1 33 . GLU . 6811 1 34 . ALA . 6811 1 35 . ILE . 6811 1 36 . VAL . 6811 1 37 . ASN . 6811 1 38 . PHE . 6811 1 39 . GLY . 6811 1 40 . ALA . 6811 1 41 . SER . 6811 1 42 . LYS . 6811 1 43 . ILE . 6811 1 44 . THR . 6811 1 45 . VAL . 6811 1 46 . THR . 6811 1 47 . GLY . 6811 1 48 . GLU . 6811 1 49 . ALA . 6811 1 50 . SER . 6811 1 51 . ILE . 6811 1 52 . GLN . 6811 1 53 . GLN . 6811 1 54 . VAL . 6811 1 55 . GLU . 6811 1 56 . GLN . 6811 1 57 . ALA . 6811 1 58 . GLY . 6811 1 59 . ALA . 6811 1 60 . PHE . 6811 1 61 . GLU . 6811 1 62 . HIS . 6811 1 63 . LEU . 6811 1 64 . LYS . 6811 1 65 . ILE . 6811 1 66 . ILE . 6811 1 67 . PRO . 6811 1 68 . GLU . 6811 1 69 . LYS . 6811 1 70 . GLU . 6811 1 71 . ALA . 6811 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 6811 1 . ALA 2 2 6811 1 . GLU 3 3 6811 1 . LYS 4 4 6811 1 . THR 5 5 6811 1 . VAL 6 6 6811 1 . TYR 7 7 6811 1 . ARG 8 8 6811 1 . VAL 9 9 6811 1 . ASP 10 10 6811 1 . GLY 11 11 6811 1 . LEU 12 12 6811 1 . SER 13 13 6811 1 . CYS 14 14 6811 1 . THR 15 15 6811 1 . ASN 16 16 6811 1 . CYS 17 17 6811 1 . ALA 18 18 6811 1 . ALA 19 19 6811 1 . LYS 20 20 6811 1 . PHE 21 21 6811 1 . GLU 22 22 6811 1 . ARG 23 23 6811 1 . ASN 24 24 6811 1 . VAL 25 25 6811 1 . LYS 26 26 6811 1 . GLU 27 27 6811 1 . ILE 28 28 6811 1 . GLU 29 29 6811 1 . GLY 30 30 6811 1 . VAL 31 31 6811 1 . THR 32 32 6811 1 . GLU 33 33 6811 1 . ALA 34 34 6811 1 . ILE 35 35 6811 1 . VAL 36 36 6811 1 . ASN 37 37 6811 1 . PHE 38 38 6811 1 . GLY 39 39 6811 1 . ALA 40 40 6811 1 . SER 41 41 6811 1 . LYS 42 42 6811 1 . ILE 43 43 6811 1 . THR 44 44 6811 1 . VAL 45 45 6811 1 . THR 46 46 6811 1 . GLY 47 47 6811 1 . GLU 48 48 6811 1 . ALA 49 49 6811 1 . SER 50 50 6811 1 . ILE 51 51 6811 1 . GLN 52 52 6811 1 . GLN 53 53 6811 1 . VAL 54 54 6811 1 . GLU 55 55 6811 1 . GLN 56 56 6811 1 . ALA 57 57 6811 1 . GLY 58 58 6811 1 . ALA 59 59 6811 1 . PHE 60 60 6811 1 . GLU 61 61 6811 1 . HIS 62 62 6811 1 . LEU 63 63 6811 1 . LYS 64 64 6811 1 . ILE 65 65 6811 1 . ILE 66 66 6811 1 . PRO 67 67 6811 1 . GLU 68 68 6811 1 . LYS 69 69 6811 1 . GLU 70 70 6811 1 . ALA 71 71 6811 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 6811 _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 $CadA . 1639 . . 'Listeria monocytogenes' 'Listeria monocytogenes' . . Eubacteria 'not applicable' Listeria monocytogenes . . . . . . . . . . . . . . . . . . . . . 6811 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 6811 _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 $CadA . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6811 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6811 _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 'P-type ATPase' [U-15N] . . 1 $CadA . . 2 . . mM . . . . 6811 1 2 'sodium phosphate buffer' . . . . . . . 350 . . mM . . . . 6811 1 3 TCEP . . . . . . . 5 . . mM . . . . 6811 1 4 H2O . . . . . . . 90 . . % . . . . 6811 1 5 D2O . . . . . . . 10 . . % . . . . 6811 1 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 6811 _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' 350 . mM 6811 1 pH 7.0 0.2 pH 6811 1 pressure 1 . atm 6811 1 temperature 298 1 K 6811 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6811 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6811 1 processing 6811 1 stop_ save_ save_NEASY _Software.Sf_category software _Software.Sf_framecode NEASY _Software.Entry_ID 6811 _Software.ID 2 _Software.Name NEASY _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6811 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6811 _Software.ID 3 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6811 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6811 _Software.ID 4 _Software.Name AMBER _Software.Version 5.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6811 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 6811 _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 6811 _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 . . . 6811 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 6811 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6811 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6811 1 3 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6811 1 4 HNHB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6811 1 5 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6811 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 6811 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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 6811 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _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 6811 _NMR_spec_expt.ID 3 _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_ 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 6811 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNHB _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 6811 _NMR_spec_expt.ID 5 _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_ #################### # 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 6811 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 6811 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6811 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 6811 _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 '2D NOESY' 1 $sample_1 . 6811 1 2 '2D TOCSY' 1 $sample_1 . 6811 1 3 HNHA 1 $sample_1 . 6811 1 4 HNHB 1 $sample_1 . 6811 1 5 '3D 15N-separated NOESY' 1 $sample_1 . 6811 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA H H 1 8.5 0.02 . . . . . . . . . . 6811 1 2 . 1 1 2 2 ALA HA H 1 4.17 0.02 . . . . . . . . . . 6811 1 3 . 1 1 2 2 ALA HB1 H 1 1.2 0.02 . . . . . . . . . . 6811 1 4 . 1 1 2 2 ALA HB2 H 1 1.2 0.02 . . . . . . . . . . 6811 1 5 . 1 1 2 2 ALA HB3 H 1 1.2 0.02 . . . . . . . . . . 6811 1 6 . 1 1 2 2 ALA N N 15 121.3 0.4 . . . . . . . . . . 6811 1 7 . 1 1 3 3 GLU H H 1 8.29 0.02 . . . . . . . . . . 6811 1 8 . 1 1 3 3 GLU HA H 1 4.24 0.02 . . . . . . . . . . 6811 1 9 . 1 1 3 3 GLU HB2 H 1 1.9 0.02 . . . . . . . . . . 6811 1 10 . 1 1 3 3 GLU HB3 H 1 1.9 0.02 . . . . . . . . . . 6811 1 11 . 1 1 3 3 GLU N N 15 114.6 0.4 . . . . . . . . . . 6811 1 12 . 1 1 4 4 LYS H H 1 8.11 0.02 . . . . . . . . . . 6811 1 13 . 1 1 4 4 LYS HA H 1 5.02 0.02 . . . . . . . . . . 6811 1 14 . 1 1 4 4 LYS HB2 H 1 1.45 0.02 . . . . . . . . . . 6811 1 15 . 1 1 4 4 LYS HB3 H 1 1.36 0.02 . . . . . . . . . . 6811 1 16 . 1 1 4 4 LYS HG2 H 1 1.11 0.02 . . . . . . . . . . 6811 1 17 . 1 1 4 4 LYS HG3 H 1 1.11 0.02 . . . . . . . . . . 6811 1 18 . 1 1 4 4 LYS N N 15 121.1 0.4 . . . . . . . . . . 6811 1 19 . 1 1 5 5 THR H H 1 8.65 0.02 . . . . . . . . . . 6811 1 20 . 1 1 5 5 THR HA H 1 4.22 0.02 . . . . . . . . . . 6811 1 21 . 1 1 5 5 THR HB H 1 3.48 0.02 . . . . . . . . . . 6811 1 22 . 1 1 5 5 THR HG21 H 1 0.56 0.02 . . . . . . . . . . 6811 1 23 . 1 1 5 5 THR HG22 H 1 0.56 0.02 . . . . . . . . . . 6811 1 24 . 1 1 5 5 THR HG23 H 1 0.56 0.02 . . . . . . . . . . 6811 1 25 . 1 1 5 5 THR N N 15 120.5 0.4 . . . . . . . . . . 6811 1 26 . 1 1 6 6 VAL H H 1 8.44 0.02 . . . . . . . . . . 6811 1 27 . 1 1 6 6 VAL HA H 1 4.58 0.02 . . . . . . . . . . 6811 1 28 . 1 1 6 6 VAL HB H 1 1.67 0.02 . . . . . . . . . . 6811 1 29 . 1 1 6 6 VAL HG11 H 1 0.76 0.02 . . . . . . . . . . 6811 1 30 . 1 1 6 6 VAL HG12 H 1 0.76 0.02 . . . . . . . . . . 6811 1 31 . 1 1 6 6 VAL HG13 H 1 0.76 0.02 . . . . . . . . . . 6811 1 32 . 1 1 6 6 VAL HG21 H 1 0.65 0.02 . . . . . . . . . . 6811 1 33 . 1 1 6 6 VAL HG22 H 1 0.65 0.02 . . . . . . . . . . 6811 1 34 . 1 1 6 6 VAL HG23 H 1 0.65 0.02 . . . . . . . . . . 6811 1 35 . 1 1 6 6 VAL N N 15 127.1 0.4 . . . . . . . . . . 6811 1 36 . 1 1 7 7 TYR H H 1 8.98 0.02 . . . . . . . . . . 6811 1 37 . 1 1 7 7 TYR HA H 1 4.9 0.02 . . . . . . . . . . 6811 1 38 . 1 1 7 7 TYR HB2 H 1 2.79 0.02 . . . . . . . . . . 6811 1 39 . 1 1 7 7 TYR HB3 H 1 2.45 0.02 . . . . . . . . . . 6811 1 40 . 1 1 7 7 TYR HD1 H 1 6.58 0.02 . . . . . . . . . . 6811 1 41 . 1 1 7 7 TYR HD2 H 1 6.58 0.02 . . . . . . . . . . 6811 1 42 . 1 1 7 7 TYR HE1 H 1 6.43 0.02 . . . . . . . . . . 6811 1 43 . 1 1 7 7 TYR HE2 H 1 6.43 0.02 . . . . . . . . . . 6811 1 44 . 1 1 7 7 TYR N N 15 123.5 0.4 . . . . . . . . . . 6811 1 45 . 1 1 8 8 ARG H H 1 9.22 0.02 . . . . . . . . . . 6811 1 46 . 1 1 8 8 ARG HA H 1 4.66 0.02 . . . . . . . . . . 6811 1 47 . 1 1 8 8 ARG HB2 H 1 1.83 0.02 . . . . . . . . . . 6811 1 48 . 1 1 8 8 ARG HB3 H 1 1.78 0.02 . . . . . . . . . . 6811 1 49 . 1 1 8 8 ARG HG2 H 1 1.68 0.02 . . . . . . . . . . 6811 1 50 . 1 1 8 8 ARG HG3 H 1 1.40 0.02 . . . . . . . . . . 6811 1 51 . 1 1 8 8 ARG HD2 H 1 3.09 0.02 . . . . . . . . . . 6811 1 52 . 1 1 8 8 ARG HD3 H 1 3.09 0.02 . . . . . . . . . . 6811 1 53 . 1 1 8 8 ARG N N 15 122.9 0.4 . . . . . . . . . . 6811 1 54 . 1 1 9 9 VAL H H 1 8.17 0.02 . . . . . . . . . . 6811 1 55 . 1 1 9 9 VAL HA H 1 4.82 0.02 . . . . . . . . . . 6811 1 56 . 1 1 9 9 VAL HB H 1 1.48 0.02 . . . . . . . . . . 6811 1 57 . 1 1 9 9 VAL HG11 H 1 0.69 0.02 . . . . . . . . . . 6811 1 58 . 1 1 9 9 VAL HG12 H 1 0.69 0.02 . . . . . . . . . . 6811 1 59 . 1 1 9 9 VAL HG13 H 1 0.69 0.02 . . . . . . . . . . 6811 1 60 . 1 1 9 9 VAL HG21 H 1 0.49 0.02 . . . . . . . . . . 6811 1 61 . 1 1 9 9 VAL HG22 H 1 0.49 0.02 . . . . . . . . . . 6811 1 62 . 1 1 9 9 VAL HG23 H 1 0.49 0.02 . . . . . . . . . . 6811 1 63 . 1 1 9 9 VAL N N 15 122.5 0.4 . . . . . . . . . . 6811 1 64 . 1 1 10 10 ASP H H 1 9.07 0.02 . . . . . . . . . . 6811 1 65 . 1 1 10 10 ASP HA H 1 4.87 0.02 . . . . . . . . . . 6811 1 66 . 1 1 10 10 ASP HB2 H 1 2.47 0.02 . . . . . . . . . . 6811 1 67 . 1 1 10 10 ASP HB3 H 1 2.29 0.02 . . . . . . . . . . 6811 1 68 . 1 1 10 10 ASP N N 15 128.5 0.4 . . . . . . . . . . 6811 1 69 . 1 1 11 11 GLY H H 1 8.16 0.02 . . . . . . . . . . 6811 1 70 . 1 1 11 11 GLY HA2 H 1 4.29 0.02 . . . . . . . . . . 6811 1 71 . 1 1 11 11 GLY HA3 H 1 3.45 0.02 . . . . . . . . . . 6811 1 72 . 1 1 11 11 GLY N N 15 110.6 0.4 . . . . . . . . . . 6811 1 73 . 1 1 12 12 LEU H H 1 8.42 0.02 . . . . . . . . . . 6811 1 74 . 1 1 12 12 LEU HA H 1 4.2 0.02 . . . . . . . . . . 6811 1 75 . 1 1 12 12 LEU HB2 H 1 1.94 0.02 . . . . . . . . . . 6811 1 76 . 1 1 12 12 LEU HB3 H 1 1.21 0.02 . . . . . . . . . . 6811 1 77 . 1 1 12 12 LEU HG H 1 1.47 0.02 . . . . . . . . . . 6811 1 78 . 1 1 12 12 LEU HD11 H 1 0.86 0.02 . . . . . . . . . . 6811 1 79 . 1 1 12 12 LEU HD12 H 1 0.86 0.02 . . . . . . . . . . 6811 1 80 . 1 1 12 12 LEU HD13 H 1 0.86 0.02 . . . . . . . . . . 6811 1 81 . 1 1 12 12 LEU HD21 H 1 0.74 0.02 . . . . . . . . . . 6811 1 82 . 1 1 12 12 LEU HD22 H 1 0.74 0.02 . . . . . . . . . . 6811 1 83 . 1 1 12 12 LEU HD23 H 1 0.74 0.02 . . . . . . . . . . 6811 1 84 . 1 1 12 12 LEU N N 15 121.4 0.4 . . . . . . . . . . 6811 1 85 . 1 1 13 13 SER H H 1 8.36 0.02 . . . . . . . . . . 6811 1 86 . 1 1 13 13 SER HA H 1 4.19 0.02 . . . . . . . . . . 6811 1 87 . 1 1 13 13 SER HB2 H 1 3.8 0.02 . . . . . . . . . . 6811 1 88 . 1 1 13 13 SER HB3 H 1 3.8 0.02 . . . . . . . . . . 6811 1 89 . 1 1 13 13 SER N N 15 118.7 0.4 . . . . . . . . . . 6811 1 90 . 1 1 14 14 CYS H H 1 7.29 0.02 . . . . . . . . . . 6811 1 91 . 1 1 14 14 CYS HA H 1 4.24 0.02 . . . . . . . . . . 6811 1 92 . 1 1 14 14 CYS HB2 H 1 3.52 0.02 . . . . . . . . . . 6811 1 93 . 1 1 14 14 CYS HB3 H 1 3.47 0.02 . . . . . . . . . . 6811 1 94 . 1 1 14 14 CYS N N 15 112.8 0.4 . . . . . . . . . . 6811 1 95 . 1 1 16 16 ASN HA H 1 4.7 0.02 . . . . . . . . . . 6811 1 96 . 1 1 16 16 ASN HB2 H 1 2.83 0.02 . . . . . . . . . . 6811 1 97 . 1 1 16 16 ASN HB3 H 1 2.68 0.02 . . . . . . . . . . 6811 1 98 . 1 1 16 16 ASN HD21 H 1 7.65 0.02 . . . . . . . . . . 6811 1 99 . 1 1 16 16 ASN HD22 H 1 6.95 0.02 . . . . . . . . . . 6811 1 100 . 1 1 16 16 ASN ND2 N 15 113.4 0.4 . . . . . . . . . . 6811 1 101 . 1 1 17 17 CYS H H 1 7.9 0.02 . . . . . . . . . . 6811 1 102 . 1 1 17 17 CYS HA H 1 4.22 0.02 . . . . . . . . . . 6811 1 103 . 1 1 17 17 CYS HB2 H 1 3.28 0.02 . . . . . . . . . . 6811 1 104 . 1 1 17 17 CYS HB3 H 1 3.13 0.02 . . . . . . . . . . 6811 1 105 . 1 1 17 17 CYS N N 15 122.3 0.4 . . . . . . . . . . 6811 1 106 . 1 1 18 18 ALA H H 1 7.71 0.02 . . . . . . . . . . 6811 1 107 . 1 1 18 18 ALA HA H 1 4.1 0.02 . . . . . . . . . . 6811 1 108 . 1 1 18 18 ALA HB1 H 1 1.6 0.02 . . . . . . . . . . 6811 1 109 . 1 1 18 18 ALA HB2 H 1 1.6 0.02 . . . . . . . . . . 6811 1 110 . 1 1 18 18 ALA HB3 H 1 1.6 0.02 . . . . . . . . . . 6811 1 111 . 1 1 18 18 ALA N N 15 120.8 0.4 . . . . . . . . . . 6811 1 112 . 1 1 19 19 ALA H H 1 8.01 0.02 . . . . . . . . . . 6811 1 113 . 1 1 19 19 ALA HA H 1 4.12 0.02 . . . . . . . . . . 6811 1 114 . 1 1 19 19 ALA HB1 H 1 1.4 0.02 . . . . . . . . . . 6811 1 115 . 1 1 19 19 ALA HB2 H 1 1.4 0.02 . . . . . . . . . . 6811 1 116 . 1 1 19 19 ALA HB3 H 1 1.4 0.02 . . . . . . . . . . 6811 1 117 . 1 1 19 19 ALA N N 15 119.6 0.4 . . . . . . . . . . 6811 1 118 . 1 1 20 20 LYS H H 1 7.45 0.02 . . . . . . . . . . 6811 1 119 . 1 1 20 20 LYS HA H 1 3.8 0.02 . . . . . . . . . . 6811 1 120 . 1 1 20 20 LYS HB2 H 1 1.57 0.02 . . . . . . . . . . 6811 1 121 . 1 1 20 20 LYS HB3 H 1 1.46 0.02 . . . . . . . . . . 6811 1 122 . 1 1 20 20 LYS HG2 H 1 1.00 0.02 . . . . . . . . . . 6811 1 123 . 1 1 20 20 LYS HG3 H 1 0.56 0.02 . . . . . . . . . . 6811 1 124 . 1 1 20 20 LYS HD2 H 1 1.19 0.02 . . . . . . . . . . 6811 1 125 . 1 1 20 20 LYS HD3 H 1 1.06 0.02 . . . . . . . . . . 6811 1 126 . 1 1 20 20 LYS N N 15 120.7 0.4 . . . . . . . . . . 6811 1 127 . 1 1 21 21 PHE H H 1 8.44 0.02 . . . . . . . . . . 6811 1 128 . 1 1 21 21 PHE HA H 1 4.59 0.02 . . . . . . . . . . 6811 1 129 . 1 1 21 21 PHE HB2 H 1 3.37 0.02 . . . . . . . . . . 6811 1 130 . 1 1 21 21 PHE HB3 H 1 3.27 0.02 . . . . . . . . . . 6811 1 131 . 1 1 21 21 PHE HD1 H 1 7.03 0.02 . . . . . . . . . . 6811 1 132 . 1 1 21 21 PHE HD2 H 1 7.03 0.02 . . . . . . . . . . 6811 1 133 . 1 1 21 21 PHE HE1 H 1 6.60 0.02 . . . . . . . . . . 6811 1 134 . 1 1 21 21 PHE HE2 H 1 6.60 0.02 . . . . . . . . . . 6811 1 135 . 1 1 21 21 PHE N N 15 118.4 0.4 . . . . . . . . . . 6811 1 136 . 1 1 22 22 GLU H H 1 8.23 0.02 . . . . . . . . . . 6811 1 137 . 1 1 22 22 GLU HA H 1 2.91 0.02 . . . . . . . . . . 6811 1 138 . 1 1 22 22 GLU HB2 H 1 2.15 0.02 . . . . . . . . . . 6811 1 139 . 1 1 22 22 GLU HB3 H 1 2.08 0.02 . . . . . . . . . . 6811 1 140 . 1 1 22 22 GLU HG2 H 1 1.98 0.02 . . . . . . . . . . 6811 1 141 . 1 1 22 22 GLU HG3 H 1 1.85 0.02 . . . . . . . . . . 6811 1 142 . 1 1 22 22 GLU N N 15 118.4 0.4 . . . . . . . . . . 6811 1 143 . 1 1 23 23 ARG H H 1 7.78 0.02 . . . . . . . . . . 6811 1 144 . 1 1 23 23 ARG HA H 1 3.76 0.02 . . . . . . . . . . 6811 1 145 . 1 1 23 23 ARG HB2 H 1 1.90 0.02 . . . . . . . . . . 6811 1 146 . 1 1 23 23 ARG HB3 H 1 1.82 0.02 . . . . . . . . . . 6811 1 147 . 1 1 23 23 ARG HG2 H 1 1.47 0.02 . . . . . . . . . . 6811 1 148 . 1 1 23 23 ARG HG3 H 1 1.47 0.02 . . . . . . . . . . 6811 1 149 . 1 1 23 23 ARG HD2 H 1 2.95 0.02 . . . . . . . . . . 6811 1 150 . 1 1 23 23 ARG HD3 H 1 2.95 0.02 . . . . . . . . . . 6811 1 151 . 1 1 23 23 ARG N N 15 117.2 0.4 . . . . . . . . . . 6811 1 152 . 1 1 24 24 ASN H H 1 8.29 0.02 . . . . . . . . . . 6811 1 153 . 1 1 24 24 ASN HA H 1 4.15 0.02 . . . . . . . . . . 6811 1 154 . 1 1 24 24 ASN HB2 H 1 3.24 0.02 . . . . . . . . . . 6811 1 155 . 1 1 24 24 ASN HB3 H 1 2.81 0.02 . . . . . . . . . . 6811 1 156 . 1 1 24 24 ASN HD21 H 1 7.96 0.02 . . . . . . . . . . 6811 1 157 . 1 1 24 24 ASN HD22 H 1 6.39 0.02 . . . . . . . . . . 6811 1 158 . 1 1 24 24 ASN N N 15 118.1 0.4 . . . . . . . . . . 6811 1 159 . 1 1 24 24 ASN ND2 N 15 108.0 0.4 . . . . . . . . . . 6811 1 160 . 1 1 25 25 VAL H H 1 8.08 0.02 . . . . . . . . . . 6811 1 161 . 1 1 25 25 VAL HA H 1 3.26 0.02 . . . . . . . . . . 6811 1 162 . 1 1 25 25 VAL HB H 1 1.48 0.02 . . . . . . . . . . 6811 1 163 . 1 1 25 25 VAL HG11 H 1 0.57 0.02 . . . . . . . . . . 6811 1 164 . 1 1 25 25 VAL HG12 H 1 0.57 0.02 . . . . . . . . . . 6811 1 165 . 1 1 25 25 VAL HG13 H 1 0.57 0.02 . . . . . . . . . . 6811 1 166 . 1 1 25 25 VAL HG21 H 1 0.16 0.02 . . . . . . . . . . 6811 1 167 . 1 1 25 25 VAL HG22 H 1 0.16 0.02 . . . . . . . . . . 6811 1 168 . 1 1 25 25 VAL HG23 H 1 0.16 0.02 . . . . . . . . . . 6811 1 169 . 1 1 25 25 VAL N N 15 121.9 0.4 . . . . . . . . . . 6811 1 170 . 1 1 26 26 LYS H H 1 7.69 0.02 . . . . . . . . . . 6811 1 171 . 1 1 26 26 LYS HA H 1 3.58 0.02 . . . . . . . . . . 6811 1 172 . 1 1 26 26 LYS HB2 H 1 1.85 0.02 . . . . . . . . . . 6811 1 173 . 1 1 26 26 LYS HB3 H 1 1.72 0.02 . . . . . . . . . . 6811 1 174 . 1 1 26 26 LYS HG2 H 1 1.18 0.02 . . . . . . . . . . 6811 1 175 . 1 1 26 26 LYS HG3 H 1 1.04 0.02 . . . . . . . . . . 6811 1 176 . 1 1 26 26 LYS HD2 H 1 1.81 0.02 . . . . . . . . . . 6811 1 177 . 1 1 26 26 LYS HD3 H 1 1.57 0.02 . . . . . . . . . . 6811 1 178 . 1 1 26 26 LYS HE2 H 1 2.95 0.02 . . . . . . . . . . 6811 1 179 . 1 1 26 26 LYS HE3 H 1 2.95 0.02 . . . . . . . . . . 6811 1 180 . 1 1 26 26 LYS N N 15 117.2 0.4 . . . . . . . . . . 6811 1 181 . 1 1 27 27 GLU H H 1 7.12 0.02 . . . . . . . . . . 6811 1 182 . 1 1 27 27 GLU HA H 1 3.97 0.02 . . . . . . . . . . 6811 1 183 . 1 1 27 27 GLU HB2 H 1 2.06 0.02 . . . . . . . . . . 6811 1 184 . 1 1 27 27 GLU HB3 H 1 1.90 0.02 . . . . . . . . . . 6811 1 185 . 1 1 27 27 GLU HG2 H 1 2.18 0.02 . . . . . . . . . . 6811 1 186 . 1 1 27 27 GLU HG3 H 1 2.40 0.02 . . . . . . . . . . 6811 1 187 . 1 1 27 27 GLU N N 15 115.2 0.4 . . . . . . . . . . 6811 1 188 . 1 1 28 28 ILE H H 1 7.53 0.02 . . . . . . . . . . 6811 1 189 . 1 1 28 28 ILE HA H 1 3.56 0.02 . . . . . . . . . . 6811 1 190 . 1 1 28 28 ILE HB H 1 1.82 0.02 . . . . . . . . . . 6811 1 191 . 1 1 28 28 ILE HG12 H 1 0.99 0.02 . . . . . . . . . . 6811 1 192 . 1 1 28 28 ILE HG13 H 1 0.83 0.02 . . . . . . . . . . 6811 1 193 . 1 1 28 28 ILE HG21 H 1 0.75 0.02 . . . . . . . . . . 6811 1 194 . 1 1 28 28 ILE HG22 H 1 0.75 0.02 . . . . . . . . . . 6811 1 195 . 1 1 28 28 ILE HG23 H 1 0.75 0.02 . . . . . . . . . . 6811 1 196 . 1 1 28 28 ILE HD11 H 1 0.68 0.02 . . . . . . . . . . 6811 1 197 . 1 1 28 28 ILE HD12 H 1 0.68 0.02 . . . . . . . . . . 6811 1 198 . 1 1 28 28 ILE HD13 H 1 0.68 0.02 . . . . . . . . . . 6811 1 199 . 1 1 28 28 ILE N N 15 123.8 0.4 . . . . . . . . . . 6811 1 200 . 1 1 29 29 GLU H H 1 8.68 0.02 . . . . . . . . . . 6811 1 201 . 1 1 29 29 GLU HA H 1 3.88 0.02 . . . . . . . . . . 6811 1 202 . 1 1 29 29 GLU HB2 H 1 1.95 0.02 . . . . . . . . . . 6811 1 203 . 1 1 29 29 GLU HB3 H 1 1.88 0.02 . . . . . . . . . . 6811 1 204 . 1 1 29 29 GLU HG2 H 1 2.20 0.02 . . . . . . . . . . 6811 1 205 . 1 1 29 29 GLU HG3 H 1 2.16 0.02 . . . . . . . . . . 6811 1 206 . 1 1 29 29 GLU N N 15 130.6 0.4 . . . . . . . . . . 6811 1 207 . 1 1 30 30 GLY H H 1 8.52 0.02 . . . . . . . . . . 6811 1 208 . 1 1 30 30 GLY HA2 H 1 4.33 0.02 . . . . . . . . . . 6811 1 209 . 1 1 30 30 GLY HA3 H 1 3.6 0.02 . . . . . . . . . . 6811 1 210 . 1 1 30 30 GLY N N 15 111.3 0.4 . . . . . . . . . . 6811 1 211 . 1 1 31 31 VAL H H 1 7.76 0.02 . . . . . . . . . . 6811 1 212 . 1 1 31 31 VAL HA H 1 4.04 0.02 . . . . . . . . . . 6811 1 213 . 1 1 31 31 VAL HB H 1 2.15 0.02 . . . . . . . . . . 6811 1 214 . 1 1 31 31 VAL HG11 H 1 0.68 0.02 . . . . . . . . . . 6811 1 215 . 1 1 31 31 VAL HG12 H 1 0.68 0.02 . . . . . . . . . . 6811 1 216 . 1 1 31 31 VAL HG13 H 1 0.68 0.02 . . . . . . . . . . 6811 1 217 . 1 1 31 31 VAL HG21 H 1 0.52 0.02 . . . . . . . . . . 6811 1 218 . 1 1 31 31 VAL HG22 H 1 0.52 0.02 . . . . . . . . . . 6811 1 219 . 1 1 31 31 VAL HG23 H 1 0.52 0.02 . . . . . . . . . . 6811 1 220 . 1 1 31 31 VAL N N 15 123.8 0.4 . . . . . . . . . . 6811 1 221 . 1 1 32 32 THR H H 1 8.74 0.02 . . . . . . . . . . 6811 1 222 . 1 1 32 32 THR HA H 1 4.32 0.02 . . . . . . . . . . 6811 1 223 . 1 1 32 32 THR HB H 1 4.0 0.02 . . . . . . . . . . 6811 1 224 . 1 1 32 32 THR HG21 H 1 0.98 0.02 . . . . . . . . . . 6811 1 225 . 1 1 32 32 THR HG22 H 1 0.98 0.02 . . . . . . . . . . 6811 1 226 . 1 1 32 32 THR HG23 H 1 0.98 0.02 . . . . . . . . . . 6811 1 227 . 1 1 32 32 THR N N 15 118.8 0.4 . . . . . . . . . . 6811 1 228 . 1 1 33 33 GLU H H 1 7.58 0.02 . . . . . . . . . . 6811 1 229 . 1 1 33 33 GLU HA H 1 4.43 0.02 . . . . . . . . . . 6811 1 230 . 1 1 33 33 GLU HB2 H 1 1.99 0.02 . . . . . . . . . . 6811 1 231 . 1 1 33 33 GLU HB3 H 1 1.64 0.02 . . . . . . . . . . 6811 1 232 . 1 1 33 33 GLU HG2 H 1 2.09 0.02 . . . . . . . . . . 6811 1 233 . 1 1 33 33 GLU HG3 H 1 1.69 0.02 . . . . . . . . . . 6811 1 234 . 1 1 33 33 GLU N N 15 121.4 0.4 . . . . . . . . . . 6811 1 235 . 1 1 34 34 ALA H H 1 8.68 0.02 . . . . . . . . . . 6811 1 236 . 1 1 34 34 ALA HA H 1 5.02 0.02 . . . . . . . . . . 6811 1 237 . 1 1 34 34 ALA HB1 H 1 1.0 0.02 . . . . . . . . . . 6811 1 238 . 1 1 34 34 ALA HB2 H 1 1.0 0.02 . . . . . . . . . . 6811 1 239 . 1 1 34 34 ALA HB3 H 1 1.0 0.02 . . . . . . . . . . 6811 1 240 . 1 1 34 34 ALA N N 15 126.2 0.4 . . . . . . . . . . 6811 1 241 . 1 1 35 35 ILE H H 1 8.03 0.02 . . . . . . . . . . 6811 1 242 . 1 1 35 35 ILE HA H 1 4.51 0.02 . . . . . . . . . . 6811 1 243 . 1 1 35 35 ILE HB H 1 1.52 0.02 . . . . . . . . . . 6811 1 244 . 1 1 35 35 ILE HG12 H 1 1.31 0.02 . . . . . . . . . . 6811 1 245 . 1 1 35 35 ILE HG21 H 1 0.92 0.02 . . . . . . . . . . 6811 1 246 . 1 1 35 35 ILE HG22 H 1 0.92 0.02 . . . . . . . . . . 6811 1 247 . 1 1 35 35 ILE HG23 H 1 0.92 0.02 . . . . . . . . . . 6811 1 248 . 1 1 35 35 ILE N N 15 118.5 0.4 . . . . . . . . . . 6811 1 249 . 1 1 36 36 VAL H H 1 10.36 0.02 . . . . . . . . . . 6811 1 250 . 1 1 36 36 VAL HA H 1 4.44 0.02 . . . . . . . . . . 6811 1 251 . 1 1 36 36 VAL HB H 1 2.09 0.02 . . . . . . . . . . 6811 1 252 . 1 1 36 36 VAL HG11 H 1 0.88 0.02 . . . . . . . . . . 6811 1 253 . 1 1 36 36 VAL HG12 H 1 0.88 0.02 . . . . . . . . . . 6811 1 254 . 1 1 36 36 VAL HG13 H 1 0.88 0.02 . . . . . . . . . . 6811 1 255 . 1 1 36 36 VAL HG21 H 1 0.69 0.02 . . . . . . . . . . 6811 1 256 . 1 1 36 36 VAL HG22 H 1 0.69 0.02 . . . . . . . . . . 6811 1 257 . 1 1 36 36 VAL HG23 H 1 0.69 0.02 . . . . . . . . . . 6811 1 258 . 1 1 36 36 VAL N N 15 132.4 0.4 . . . . . . . . . . 6811 1 259 . 1 1 37 37 ASN H H 1 8.98 0.02 . . . . . . . . . . 6811 1 260 . 1 1 37 37 ASN HA H 1 4.86 0.02 . . . . . . . . . . 6811 1 261 . 1 1 37 37 ASN HB2 H 1 2.77 0.02 . . . . . . . . . . 6811 1 262 . 1 1 37 37 ASN HB3 H 1 2.49 0.02 . . . . . . . . . . 6811 1 263 . 1 1 37 37 ASN HD21 H 1 7.65 0.02 . . . . . . . . . . 6811 1 264 . 1 1 37 37 ASN HD22 H 1 6.85 0.02 . . . . . . . . . . 6811 1 265 . 1 1 37 37 ASN N N 15 127.5 0.4 . . . . . . . . . . 6811 1 266 . 1 1 37 37 ASN ND2 N 15 112.2 0.4 . . . . . . . . . . 6811 1 267 . 1 1 38 38 PHE H H 1 9.15 0.02 . . . . . . . . . . 6811 1 268 . 1 1 38 38 PHE HA H 1 3.95 0.02 . . . . . . . . . . 6811 1 269 . 1 1 38 38 PHE HB2 H 1 3.03 0.02 . . . . . . . . . . 6811 1 270 . 1 1 38 38 PHE HB3 H 1 2.96 0.02 . . . . . . . . . . 6811 1 271 . 1 1 38 38 PHE HD1 H 1 6.96 0.02 . . . . . . . . . . 6811 1 272 . 1 1 38 38 PHE HD2 H 1 6.96 0.02 . . . . . . . . . . 6811 1 273 . 1 1 38 38 PHE HE1 H 1 7.03 0.02 . . . . . . . . . . 6811 1 274 . 1 1 38 38 PHE HE2 H 1 7.03 0.02 . . . . . . . . . . 6811 1 275 . 1 1 38 38 PHE N N 15 125.9 0.4 . . . . . . . . . . 6811 1 276 . 1 1 39 39 GLY H H 1 8.95 0.02 . . . . . . . . . . 6811 1 277 . 1 1 39 39 GLY HA2 H 1 3.78 0.02 . . . . . . . . . . 6811 1 278 . 1 1 39 39 GLY HA3 H 1 3.52 0.02 . . . . . . . . . . 6811 1 279 . 1 1 39 39 GLY N N 15 107.7 0.4 . . . . . . . . . . 6811 1 280 . 1 1 40 40 ALA H H 1 7.2 0.02 . . . . . . . . . . 6811 1 281 . 1 1 40 40 ALA HA H 1 4.29 0.02 . . . . . . . . . . 6811 1 282 . 1 1 40 40 ALA HB1 H 1 1.0 0.02 . . . . . . . . . . 6811 1 283 . 1 1 40 40 ALA HB2 H 1 1.0 0.02 . . . . . . . . . . 6811 1 284 . 1 1 40 40 ALA HB3 H 1 1.0 0.02 . . . . . . . . . . 6811 1 285 . 1 1 40 40 ALA N N 15 119.9 0.4 . . . . . . . . . . 6811 1 286 . 1 1 41 41 SER H H 1 7.68 0.02 . . . . . . . . . . 6811 1 287 . 1 1 41 41 SER HA H 1 3.62 0.02 . . . . . . . . . . 6811 1 288 . 1 1 41 41 SER HB2 H 1 4.35 0.02 . . . . . . . . . . 6811 1 289 . 1 1 41 41 SER HB3 H 1 3.81 0.02 . . . . . . . . . . 6811 1 290 . 1 1 41 41 SER N N 15 113.9 0.4 . . . . . . . . . . 6811 1 291 . 1 1 42 42 LYS H H 1 7.69 0.02 . . . . . . . . . . 6811 1 292 . 1 1 42 42 LYS HA H 1 5.45 0.02 . . . . . . . . . . 6811 1 293 . 1 1 42 42 LYS HB2 H 1 1.63 0.02 . . . . . . . . . . 6811 1 294 . 1 1 42 42 LYS HB3 H 1 1.43 0.02 . . . . . . . . . . 6811 1 295 . 1 1 42 42 LYS HG2 H 1 1.15 0.02 . . . . . . . . . . 6811 1 296 . 1 1 42 42 LYS HG3 H 1 1.07 0.02 . . . . . . . . . . 6811 1 297 . 1 1 42 42 LYS HD2 H 1 1.33 0.02 . . . . . . . . . . 6811 1 298 . 1 1 42 42 LYS HD3 H 1 1.33 0.02 . . . . . . . . . . 6811 1 299 . 1 1 42 42 LYS N N 15 115.8 0.4 . . . . . . . . . . 6811 1 300 . 1 1 43 43 ILE H H 1 9.11 0.02 . . . . . . . . . . 6811 1 301 . 1 1 43 43 ILE HA H 1 5.14 0.02 . . . . . . . . . . 6811 1 302 . 1 1 43 43 ILE HB H 1 1.59 0.02 . . . . . . . . . . 6811 1 303 . 1 1 43 43 ILE HG12 H 1 1.78 0.02 . . . . . . . . . . 6811 1 304 . 1 1 43 43 ILE HG13 H 1 0.14 0.02 . . . . . . . . . . 6811 1 305 . 1 1 43 43 ILE HG21 H 1 0.88 0.02 . . . . . . . . . . 6811 1 306 . 1 1 43 43 ILE HG22 H 1 0.88 0.02 . . . . . . . . . . 6811 1 307 . 1 1 43 43 ILE HG23 H 1 0.88 0.02 . . . . . . . . . . 6811 1 308 . 1 1 43 43 ILE HD11 H 1 0.71 0.02 . . . . . . . . . . 6811 1 309 . 1 1 43 43 ILE HD12 H 1 0.71 0.02 . . . . . . . . . . 6811 1 310 . 1 1 43 43 ILE HD13 H 1 0.71 0.02 . . . . . . . . . . 6811 1 311 . 1 1 43 43 ILE N N 15 117.8 0.4 . . . . . . . . . . 6811 1 312 . 1 1 44 44 THR H H 1 8.19 0.02 . . . . . . . . . . 6811 1 313 . 1 1 44 44 THR HA H 1 4.82 0.02 . . . . . . . . . . 6811 1 314 . 1 1 44 44 THR HB H 1 3.80 0.02 . . . . . . . . . . 6811 1 315 . 1 1 44 44 THR HG21 H 1 0.89 0.02 . . . . . . . . . . 6811 1 316 . 1 1 44 44 THR HG22 H 1 0.89 0.02 . . . . . . . . . . 6811 1 317 . 1 1 44 44 THR HG23 H 1 0.89 0.02 . . . . . . . . . . 6811 1 318 . 1 1 44 44 THR N N 15 123.8 0.4 . . . . . . . . . . 6811 1 319 . 1 1 45 45 VAL H H 1 9.49 0.02 . . . . . . . . . . 6811 1 320 . 1 1 45 45 VAL HA H 1 4.29 0.02 . . . . . . . . . . 6811 1 321 . 1 1 45 45 VAL HB H 1 2.05 0.02 . . . . . . . . . . 6811 1 322 . 1 1 45 45 VAL HG11 H 1 0.80 0.02 . . . . . . . . . . 6811 1 323 . 1 1 45 45 VAL HG12 H 1 0.80 0.02 . . . . . . . . . . 6811 1 324 . 1 1 45 45 VAL HG13 H 1 0.80 0.02 . . . . . . . . . . 6811 1 325 . 1 1 45 45 VAL HG21 H 1 0.66 0.02 . . . . . . . . . . 6811 1 326 . 1 1 45 45 VAL HG22 H 1 0.66 0.02 . . . . . . . . . . 6811 1 327 . 1 1 45 45 VAL HG23 H 1 0.66 0.02 . . . . . . . . . . 6811 1 328 . 1 1 45 45 VAL N N 15 130.3 0.4 . . . . . . . . . . 6811 1 329 . 1 1 46 46 THR H H 1 9.22 0.02 . . . . . . . . . . 6811 1 330 . 1 1 46 46 THR HA H 1 4.92 0.02 . . . . . . . . . . 6811 1 331 . 1 1 46 46 THR HB H 1 3.88 0.02 . . . . . . . . . . 6811 1 332 . 1 1 46 46 THR HG21 H 1 0.97 0.02 . . . . . . . . . . 6811 1 333 . 1 1 46 46 THR HG22 H 1 0.97 0.02 . . . . . . . . . . 6811 1 334 . 1 1 46 46 THR HG23 H 1 0.97 0.02 . . . . . . . . . . 6811 1 335 . 1 1 46 46 THR N N 15 127.1 0.4 . . . . . . . . . . 6811 1 336 . 1 1 47 47 GLY H H 1 8.79 0.02 . . . . . . . . . . 6811 1 337 . 1 1 47 47 GLY HA2 H 1 4.86 0.02 . . . . . . . . . . 6811 1 338 . 1 1 47 47 GLY HA3 H 1 3.69 0.02 . . . . . . . . . . 6811 1 339 . 1 1 47 47 GLY N N 15 114.4 0.4 . . . . . . . . . . 6811 1 340 . 1 1 48 48 GLU H H 1 7.55 0.02 . . . . . . . . . . 6811 1 341 . 1 1 48 48 GLU HA H 1 4.29 0.02 . . . . . . . . . . 6811 1 342 . 1 1 48 48 GLU HB2 H 1 1.83 0.02 . . . . . . . . . . 6811 1 343 . 1 1 48 48 GLU HB3 H 1 1.68 0.02 . . . . . . . . . . 6811 1 344 . 1 1 48 48 GLU HG2 H 1 2.04 0.02 . . . . . . . . . . 6811 1 345 . 1 1 48 48 GLU HG3 H 1 2.04 0.02 . . . . . . . . . . 6811 1 346 . 1 1 48 48 GLU N N 15 121.7 0.4 . . . . . . . . . . 6811 1 347 . 1 1 49 49 ALA H H 1 7.5 0.02 . . . . . . . . . . 6811 1 348 . 1 1 49 49 ALA HA H 1 4.48 0.02 . . . . . . . . . . 6811 1 349 . 1 1 49 49 ALA HB1 H 1 0.9 0.02 . . . . . . . . . . 6811 1 350 . 1 1 49 49 ALA HB2 H 1 0.9 0.02 . . . . . . . . . . 6811 1 351 . 1 1 49 49 ALA HB3 H 1 0.9 0.02 . . . . . . . . . . 6811 1 352 . 1 1 49 49 ALA N N 15 123.5 0.4 . . . . . . . . . . 6811 1 353 . 1 1 50 50 SER H H 1 9.07 0.02 . . . . . . . . . . 6811 1 354 . 1 1 50 50 SER HA H 1 4.56 0.02 . . . . . . . . . . 6811 1 355 . 1 1 50 50 SER HB2 H 1 4.28 0.02 . . . . . . . . . . 6811 1 356 . 1 1 50 50 SER HB3 H 1 3.88 0.02 . . . . . . . . . . 6811 1 357 . 1 1 50 50 SER N N 15 119.9 0.4 . . . . . . . . . . 6811 1 358 . 1 1 51 51 ILE H H 1 8.87 0.02 . . . . . . . . . . 6811 1 359 . 1 1 51 51 ILE HA H 1 3.43 0.02 . . . . . . . . . . 6811 1 360 . 1 1 51 51 ILE HB H 1 1.75 0.02 . . . . . . . . . . 6811 1 361 . 1 1 51 51 ILE HG12 H 1 1.27 0.02 . . . . . . . . . . 6811 1 362 . 1 1 51 51 ILE HG13 H 1 0.99 0.02 . . . . . . . . . . 6811 1 363 . 1 1 51 51 ILE HG21 H 1 0.80 0.02 . . . . . . . . . . 6811 1 364 . 1 1 51 51 ILE HG22 H 1 0.80 0.02 . . . . . . . . . . 6811 1 365 . 1 1 51 51 ILE HG23 H 1 0.80 0.02 . . . . . . . . . . 6811 1 366 . 1 1 51 51 ILE HD11 H 1 0.55 0.02 . . . . . . . . . . 6811 1 367 . 1 1 51 51 ILE HD12 H 1 0.55 0.02 . . . . . . . . . . 6811 1 368 . 1 1 51 51 ILE HD13 H 1 0.55 0.02 . . . . . . . . . . 6811 1 369 . 1 1 51 51 ILE N N 15 121.4 0.4 . . . . . . . . . . 6811 1 370 . 1 1 52 52 GLN H H 1 7.88 0.02 . . . . . . . . . . 6811 1 371 . 1 1 52 52 GLN HA H 1 4.01 0.02 . . . . . . . . . . 6811 1 372 . 1 1 52 52 GLN HB2 H 1 1.95 0.02 . . . . . . . . . . 6811 1 373 . 1 1 52 52 GLN HB3 H 1 1.88 0.02 . . . . . . . . . . 6811 1 374 . 1 1 52 52 GLN HG2 H 1 2.35 0.02 . . . . . . . . . . 6811 1 375 . 1 1 52 52 GLN HG3 H 1 2.30 0.02 . . . . . . . . . . 6811 1 376 . 1 1 52 52 GLN HE21 H 1 7.53 0.02 . . . . . . . . . . 6811 1 377 . 1 1 52 52 GLN HE22 H 1 6.75 0.02 . . . . . . . . . . 6811 1 378 . 1 1 52 52 GLN N N 15 119 0.4 . . . . . . . . . . 6811 1 379 . 1 1 52 52 GLN NE2 N 15 111.9 0.4 . . . . . . . . . . 6811 1 380 . 1 1 53 53 GLN H H 1 7.69 0.02 . . . . . . . . . . 6811 1 381 . 1 1 53 53 GLN HA H 1 3.88 0.02 . . . . . . . . . . 6811 1 382 . 1 1 53 53 GLN HB2 H 1 2.35 0.02 . . . . . . . . . . 6811 1 383 . 1 1 53 53 GLN HB3 H 1 1.82 0.02 . . . . . . . . . . 6811 1 384 . 1 1 53 53 GLN HG2 H 1 2.35 0.02 . . . . . . . . . . 6811 1 385 . 1 1 53 53 GLN HG3 H 1 2.29 0.02 . . . . . . . . . . 6811 1 386 . 1 1 53 53 GLN HE21 H 1 7.61 0.02 . . . . . . . . . . 6811 1 387 . 1 1 53 53 GLN HE22 H 1 7.09 0.02 . . . . . . . . . . 6811 1 388 . 1 1 53 53 GLN N N 15 119 0.4 . . . . . . . . . . 6811 1 389 . 1 1 53 53 GLN NE2 N 15 113.4 0.4 . . . . . . . . . . 6811 1 390 . 1 1 54 54 VAL H H 1 7.74 0.02 . . . . . . . . . . 6811 1 391 . 1 1 54 54 VAL HA H 1 3.21 0.02 . . . . . . . . . . 6811 1 392 . 1 1 54 54 VAL HB H 1 1.64 0.02 . . . . . . . . . . 6811 1 393 . 1 1 54 54 VAL HG11 H 1 0.59 0.02 . . . . . . . . . . 6811 1 394 . 1 1 54 54 VAL HG12 H 1 0.59 0.02 . . . . . . . . . . 6811 1 395 . 1 1 54 54 VAL HG13 H 1 0.59 0.02 . . . . . . . . . . 6811 1 396 . 1 1 54 54 VAL HG21 H 1 0.50 0.02 . . . . . . . . . . 6811 1 397 . 1 1 54 54 VAL HG22 H 1 0.50 0.02 . . . . . . . . . . 6811 1 398 . 1 1 54 54 VAL HG23 H 1 0.50 0.02 . . . . . . . . . . 6811 1 399 . 1 1 54 54 VAL N N 15 121.7 0.4 . . . . . . . . . . 6811 1 400 . 1 1 55 55 GLU H H 1 8.63 0.02 . . . . . . . . . . 6811 1 401 . 1 1 55 55 GLU HA H 1 3.46 0.02 . . . . . . . . . . 6811 1 402 . 1 1 55 55 GLU HB2 H 1 2.01 0.02 . . . . . . . . . . 6811 1 403 . 1 1 55 55 GLU HB3 H 1 1.93 0.02 . . . . . . . . . . 6811 1 404 . 1 1 55 55 GLU HG2 H 1 2.37 0.02 . . . . . . . . . . 6811 1 405 . 1 1 55 55 GLU HG3 H 1 2.18 0.02 . . . . . . . . . . 6811 1 406 . 1 1 55 55 GLU N N 15 118.8 0.4 . . . . . . . . . . 6811 1 407 . 1 1 56 56 GLN H H 1 8.18 0.02 . . . . . . . . . . 6811 1 408 . 1 1 56 56 GLN HA H 1 3.94 0.02 . . . . . . . . . . 6811 1 409 . 1 1 56 56 GLN HB2 H 1 2.13 0.02 . . . . . . . . . . 6811 1 410 . 1 1 56 56 GLN HB3 H 1 2.07 0.02 . . . . . . . . . . 6811 1 411 . 1 1 56 56 GLN HG2 H 1 2.40 0.02 . . . . . . . . . . 6811 1 412 . 1 1 56 56 GLN HG3 H 1 2.34 0.02 . . . . . . . . . . 6811 1 413 . 1 1 56 56 GLN HE21 H 1 7.44 0.02 . . . . . . . . . . 6811 1 414 . 1 1 56 56 GLN HE22 H 1 6.76 0.02 . . . . . . . . . . 6811 1 415 . 1 1 56 56 GLN N N 15 120 0.4 . . . . . . . . . . 6811 1 416 . 1 1 56 56 GLN NE2 N 15 111.6 0.4 . . . . . . . . . . 6811 1 417 . 1 1 57 57 ALA H H 1 7.54 0.02 . . . . . . . . . . 6811 1 418 . 1 1 57 57 ALA HA H 1 4.32 0.02 . . . . . . . . . . 6811 1 419 . 1 1 57 57 ALA HB1 H 1 1.4 0.02 . . . . . . . . . . 6811 1 420 . 1 1 57 57 ALA HB2 H 1 1.4 0.02 . . . . . . . . . . 6811 1 421 . 1 1 57 57 ALA HB3 H 1 1.4 0.02 . . . . . . . . . . 6811 1 422 . 1 1 57 57 ALA N N 15 122.3 0.4 . . . . . . . . . . 6811 1 423 . 1 1 58 58 GLY H H 1 7.57 0.02 . . . . . . . . . . 6811 1 424 . 1 1 58 58 GLY HA2 H 1 4.32 0.02 . . . . . . . . . . 6811 1 425 . 1 1 58 58 GLY HA3 H 1 2.83 0.02 . . . . . . . . . . 6811 1 426 . 1 1 58 58 GLY N N 15 102.5 0.4 . . . . . . . . . . 6811 1 427 . 1 1 59 59 ALA H H 1 7.55 0.02 . . . . . . . . . . 6811 1 428 . 1 1 59 59 ALA HA H 1 3.94 0.02 . . . . . . . . . . 6811 1 429 . 1 1 59 59 ALA HB1 H 1 1.3 0.02 . . . . . . . . . . 6811 1 430 . 1 1 59 59 ALA HB2 H 1 1.3 0.02 . . . . . . . . . . 6811 1 431 . 1 1 59 59 ALA HB3 H 1 1.3 0.02 . . . . . . . . . . 6811 1 432 . 1 1 59 59 ALA N N 15 125.3 0.4 . . . . . . . . . . 6811 1 433 . 1 1 60 60 PHE H H 1 8.16 0.02 . . . . . . . . . . 6811 1 434 . 1 1 60 60 PHE HA H 1 4.18 0.02 . . . . . . . . . . 6811 1 435 . 1 1 60 60 PHE HB2 H 1 3.06 0.02 . . . . . . . . . . 6811 1 436 . 1 1 60 60 PHE HB3 H 1 3.06 0.02 . . . . . . . . . . 6811 1 437 . 1 1 60 60 PHE HD1 H 1 7.27 0.02 . . . . . . . . . . 6811 1 438 . 1 1 60 60 PHE HD2 H 1 7.27 0.02 . . . . . . . . . . 6811 1 439 . 1 1 60 60 PHE HE1 H 1 7.40 0.02 . . . . . . . . . . 6811 1 440 . 1 1 60 60 PHE HE2 H 1 7.40 0.02 . . . . . . . . . . 6811 1 441 . 1 1 60 60 PHE HZ H 1 7.63 0.02 . . . . . . . . . . 6811 1 442 . 1 1 60 60 PHE N N 15 117.2 0.4 . . . . . . . . . . 6811 1 443 . 1 1 61 61 GLU H H 1 6.11 0.02 . . . . . . . . . . 6811 1 444 . 1 1 61 61 GLU HA H 1 4.25 0.02 . . . . . . . . . . 6811 1 445 . 1 1 61 61 GLU HB2 H 1 1.66 0.02 . . . . . . . . . . 6811 1 446 . 1 1 61 61 GLU HB3 H 1 0.60 0.02 . . . . . . . . . . 6811 1 447 . 1 1 61 61 GLU HG2 H 1 2.14 0.02 . . . . . . . . . . 6811 1 448 . 1 1 61 61 GLU HG3 H 1 1.98 0.02 . . . . . . . . . . 6811 1 449 . 1 1 61 61 GLU N N 15 122.2 0.4 . . . . . . . . . . 6811 1 450 . 1 1 62 62 HIS H H 1 7.43 0.02 . . . . . . . . . . 6811 1 451 . 1 1 62 62 HIS HA H 1 3.92 0.02 . . . . . . . . . . 6811 1 452 . 1 1 62 62 HIS HB2 H 1 3.05 0.02 . . . . . . . . . . 6811 1 453 . 1 1 62 62 HIS HB3 H 1 3.05 0.02 . . . . . . . . . . 6811 1 454 . 1 1 62 62 HIS HD2 H 1 7.03 0.02 . . . . . . . . . . 6811 1 455 . 1 1 62 62 HIS HE1 H 1 8.26 0.02 . . . . . . . . . . 6811 1 456 . 1 1 62 62 HIS N N 15 115 0.4 . . . . . . . . . . 6811 1 457 . 1 1 62 62 HIS ND1 N 15 180 0.4 . . . . . . . . . . 6811 1 458 . 1 1 62 62 HIS NE2 N 15 175 0.4 . . . . . . . . . . 6811 1 459 . 1 1 63 63 LEU H H 1 6.54 0.02 . . . . . . . . . . 6811 1 460 . 1 1 63 63 LEU HA H 1 3.92 0.02 . . . . . . . . . . 6811 1 461 . 1 1 63 63 LEU HB2 H 1 0.82 0.02 . . . . . . . . . . 6811 1 462 . 1 1 63 63 LEU HB3 H 1 0.54 0.02 . . . . . . . . . . 6811 1 463 . 1 1 63 63 LEU HG H 1 1.09 0.02 . . . . . . . . . . 6811 1 464 . 1 1 63 63 LEU HD11 H 1 0.13 0.02 . . . . . . . . . . 6811 1 465 . 1 1 63 63 LEU HD12 H 1 0.13 0.02 . . . . . . . . . . 6811 1 466 . 1 1 63 63 LEU HD13 H 1 0.13 0.02 . . . . . . . . . . 6811 1 467 . 1 1 63 63 LEU HD21 H 1 -0.49 0.02 . . . . . . . . . . 6811 1 468 . 1 1 63 63 LEU HD22 H 1 -0.49 0.02 . . . . . . . . . . 6811 1 469 . 1 1 63 63 LEU HD23 H 1 -0.49 0.02 . . . . . . . . . . 6811 1 470 . 1 1 63 63 LEU N N 15 114.4 0.4 . . . . . . . . . . 6811 1 471 . 1 1 64 64 LYS H H 1 8.02 0.02 . . . . . . . . . . 6811 1 472 . 1 1 64 64 LYS HA H 1 4.49 0.02 . . . . . . . . . . 6811 1 473 . 1 1 64 64 LYS HB2 H 1 1.59 0.02 . . . . . . . . . . 6811 1 474 . 1 1 64 64 LYS HB3 H 1 1.59 0.02 . . . . . . . . . . 6811 1 475 . 1 1 64 64 LYS HG2 H 1 1.30 0.02 . . . . . . . . . . 6811 1 476 . 1 1 64 64 LYS HG3 H 1 1.22 0.02 . . . . . . . . . . 6811 1 477 . 1 1 64 64 LYS HD2 H 1 1.65 0.02 . . . . . . . . . . 6811 1 478 . 1 1 64 64 LYS HD3 H 1 1.55 0.02 . . . . . . . . . . 6811 1 479 . 1 1 64 64 LYS N N 15 120.8 0.4 . . . . . . . . . . 6811 1 480 . 1 1 65 65 ILE H H 1 8.7 0.02 . . . . . . . . . . 6811 1 481 . 1 1 65 65 ILE HA H 1 4.85 0.02 . . . . . . . . . . 6811 1 482 . 1 1 65 65 ILE HB H 1 1.70 0.02 . . . . . . . . . . 6811 1 483 . 1 1 65 65 ILE HG12 H 1 0.87 0.02 . . . . . . . . . . 6811 1 484 . 1 1 65 65 ILE HG13 H 1 0.82 0.02 . . . . . . . . . . 6811 1 485 . 1 1 65 65 ILE HG21 H 1 0.40 0.02 . . . . . . . . . . 6811 1 486 . 1 1 65 65 ILE HG22 H 1 0.40 0.02 . . . . . . . . . . 6811 1 487 . 1 1 65 65 ILE HG23 H 1 0.40 0.02 . . . . . . . . . . 6811 1 488 . 1 1 65 65 ILE HD11 H 1 0.35 0.02 . . . . . . . . . . 6811 1 489 . 1 1 65 65 ILE HD12 H 1 0.35 0.02 . . . . . . . . . . 6811 1 490 . 1 1 65 65 ILE HD13 H 1 0.35 0.02 . . . . . . . . . . 6811 1 491 . 1 1 65 65 ILE N N 15 123.8 0.4 . . . . . . . . . . 6811 1 492 . 1 1 66 66 ILE H H 1 8.76 0.02 . . . . . . . . . . 6811 1 493 . 1 1 66 66 ILE HA H 1 4.74 0.02 . . . . . . . . . . 6811 1 494 . 1 1 66 66 ILE HB H 1 1.70 0.02 . . . . . . . . . . 6811 1 495 . 1 1 66 66 ILE HG12 H 1 1.28 0.02 . . . . . . . . . . 6811 1 496 . 1 1 66 66 ILE HG13 H 1 1.02 0.02 . . . . . . . . . . 6811 1 497 . 1 1 66 66 ILE HG21 H 1 0.68 0.02 . . . . . . . . . . 6811 1 498 . 1 1 66 66 ILE HG22 H 1 0.68 0.02 . . . . . . . . . . 6811 1 499 . 1 1 66 66 ILE HG23 H 1 0.68 0.02 . . . . . . . . . . 6811 1 500 . 1 1 66 66 ILE HD11 H 1 0.89 0.02 . . . . . . . . . . 6811 1 501 . 1 1 66 66 ILE HD12 H 1 0.89 0.02 . . . . . . . . . . 6811 1 502 . 1 1 66 66 ILE HD13 H 1 0.89 0.02 . . . . . . . . . . 6811 1 503 . 1 1 66 66 ILE N N 15 125.9 0.4 . . . . . . . . . . 6811 1 504 . 1 1 67 67 PRO HA H 1 4.5 0.02 . . . . . . . . . . 6811 1 505 . 1 1 67 67 PRO HB2 H 1 2.24 0.02 . . . . . . . . . . 6811 1 506 . 1 1 67 67 PRO HB3 H 1 2.17 0.02 . . . . . . . . . . 6811 1 507 . 1 1 67 67 PRO HG2 H 1 1.98 0.02 . . . . . . . . . . 6811 1 508 . 1 1 67 67 PRO HG3 H 1 1.86 0.02 . . . . . . . . . . 6811 1 509 . 1 1 67 67 PRO HD2 H 1 3.77 0.02 . . . . . . . . . . 6811 1 510 . 1 1 67 67 PRO HD3 H 1 3.52 0.02 . . . . . . . . . . 6811 1 511 . 1 1 68 68 GLU H H 1 8.25 0.02 . . . . . . . . . . 6811 1 512 . 1 1 68 68 GLU HA H 1 4.19 0.02 . . . . . . . . . . 6811 1 513 . 1 1 68 68 GLU HB2 H 1 1.78 0.02 . . . . . . . . . . 6811 1 514 . 1 1 68 68 GLU HB3 H 1 1.72 0.02 . . . . . . . . . . 6811 1 515 . 1 1 68 68 GLU HG2 H 1 2.22 0.02 . . . . . . . . . . 6811 1 516 . 1 1 68 68 GLU HG3 H 1 2.04 0.02 . . . . . . . . . . 6811 1 517 . 1 1 68 68 GLU N N 15 123.2 0.4 . . . . . . . . . . 6811 1 518 . 1 1 69 69 LYS H H 1 8.34 0.02 . . . . . . . . . . 6811 1 519 . 1 1 69 69 LYS HA H 1 4.22 0.02 . . . . . . . . . . 6811 1 520 . 1 1 69 69 LYS HB2 H 1 1.78 0.02 . . . . . . . . . . 6811 1 521 . 1 1 69 69 LYS HB3 H 1 1.66 0.02 . . . . . . . . . . 6811 1 522 . 1 1 69 69 LYS N N 15 121.7 0.4 . . . . . . . . . . 6811 1 523 . 1 1 70 70 GLU H H 1 8.37 0.02 . . . . . . . . . . 6811 1 524 . 1 1 70 70 GLU HA H 1 4.15 0.02 . . . . . . . . . . 6811 1 525 . 1 1 70 70 GLU HB2 H 1 1.99 0.02 . . . . . . . . . . 6811 1 526 . 1 1 70 70 GLU HB3 H 1 1.81 0.02 . . . . . . . . . . 6811 1 527 . 1 1 70 70 GLU N N 15 122.9 0.4 . . . . . . . . . . 6811 1 528 . 1 1 71 71 ALA H H 1 7.85 0.02 . . . . . . . . . . 6811 1 529 . 1 1 71 71 ALA HA H 1 3.99 0.02 . . . . . . . . . . 6811 1 530 . 1 1 71 71 ALA HB1 H 1 1.2 0.02 . . . . . . . . . . 6811 1 531 . 1 1 71 71 ALA HB2 H 1 1.2 0.02 . . . . . . . . . . 6811 1 532 . 1 1 71 71 ALA HB3 H 1 1.2 0.02 . . . . . . . . . . 6811 1 533 . 1 1 71 71 ALA N N 15 130.6 0.4 . . . . . . . . . . 6811 1 stop_ save_