data_16162 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16162 _Entry.Title ; Beta1D Integrin Cytoplasmic Tail (Polyhistidine-Tagged) 1H and 15N Chemical Shift Assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-02-07 _Entry.Accession_date 2009-02-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Full 1H and 15N chemical shift assignments at pH 5.0 and backbone 1H and 15N chemical shift assignments at pH 6.1 for the cytoplasmic tail of the beta1D integrin in a construct with a C-terminal polyhistidine tag.' _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 Nicholas Anthis . J. . 16162 2 Kate Wegener . L. . 16162 3 Iain Campbell . D. . 16162 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 16162 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 118 16162 '1H chemical shifts' 392 16162 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 2 . . 2010-01-21 2009-02-07 update BMRB 'complete entry citation' 16162 1 . . 2009-10-07 2009-02-07 original author 'original release' 16162 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15552 'Assigments of cytoplasmic tail of the human beta3 integrin' 16162 BMRB 16158 Beta-1A 16162 BMRB 16159 Beta-1D 16162 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16162 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19798053 _Citation.Full_citation . _Citation.Title 'The structure of an integrin/talin complex reveals the basis of inside-out signal transduction.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full 'The EMBO journal' _Citation.Journal_volume 28 _Citation.Journal_issue 22 _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 3623 _Citation.Page_last 3632 _Citation.Year 2009 _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 Nicholas Anthis . J. . 16162 1 2 Kate Wegener . L. . 16162 1 3 Feng Ye . . . 16162 1 4 Chungho Kim . . . 16162 1 5 Benjamin Goult . T. . 16162 1 6 Edward Lowe . D. . 16162 1 7 Ioannis Vakonakis . . . 16162 1 8 Neil Bate . . . 16162 1 9 David Critchley . R. . 16162 1 10 Mark Ginsberg . H. . 16162 1 11 Iain Campbell . D. . 16162 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16162 _Assembly.ID 1 _Assembly.Name 'beta1D integrin tail' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 7251 _Assembly.Enzyme_commission_number . _Assembly.Details 'beta1D integrin tail' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'beta1D integrin tail' 1 $beta1D_integrin_with_C-terminal_tag A . yes native no no . . . 16162 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta1D_integrin_with_C-terminal_tag _Entity.Sf_category entity _Entity.Sf_framecode beta1D_integrin_with_C-terminal_tag _Entity.Entry_ID 16162 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name beta1D_integrin_with_C-terminal_tag _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 ; MKLLMIIHDRREFAKFEKEK MNAKWDTQENPIYKSPINNF KNPNYGRKAGLGSEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Numbering should be 752-801, starting from 2nd residue (K)' _Entity.Polymer_author_seq_details 'This is the cytoplasmic tail of the beta1D integrin tail. The first residue (M) and the last nine residues (GSEHHHHHH) are cloning artifacts.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'beta1D cytoplasmic tail with C-terminal tag' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7251 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 16158 . beta1D_integrin . . . . . 83.33 52 100.00 100.00 1.24e-27 . . . . 16162 1 2 no PDB 3G9W . "Crystal Structure Of Talin2 F2-f3 In Complex With The Integrin Beta1d Cytoplasmic Tail" . . . . . 83.33 52 100.00 100.00 1.24e-27 . . . . 16162 1 3 no GB AAA79833 . "beta 1 integrin isoform D, partial [Homo sapiens]" . . . . . 83.33 85 100.00 100.00 7.43e-28 . . . . 16162 1 4 no GB AAA80243 . "integrin beta1D, partial [Mus musculus]" . . . . . 83.33 84 100.00 100.00 6.93e-28 . . . . 16162 1 5 no GB AAA81366 . "beta-1D integrin, cytoplasmic domain, partial [Homo sapiens]" . . . . . 83.33 50 100.00 100.00 1.02e-27 . . . . 16162 1 6 no GB AAA88821 . "beta 1 integrin, partial [Mus musculus]" . . . . . 83.33 79 100.00 100.00 6.50e-28 . . . . 16162 1 7 no GB AAI14108 . "ITGB1 protein [Bos taurus]" . . . . . 83.33 801 100.00 100.00 1.74e-27 . . . . 16162 1 8 no PIR S66396 . "integrin beta-1 chain isoform D - human (fragment)" . . . . . 83.33 95 100.00 100.00 9.34e-28 . . . . 16162 1 9 no REF NP_001288146 . "integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12) precursor [Equus caballus]" . . . . . 83.33 808 100.00 100.00 1.77e-27 . . . . 16162 1 10 no REF NP_391988 . "integrin beta-1 isoform 1D precursor [Homo sapiens]" . . . . . 83.33 801 100.00 100.00 1.74e-27 . . . . 16162 1 11 no REF XP_003364388 . "PREDICTED: integrin beta-1 isoformX2 [Equus caballus]" . . . . . 83.33 822 100.00 100.00 1.82e-27 . . . . 16162 1 12 no REF XP_004387928 . "PREDICTED: integrin beta-1 [Trichechus manatus latirostris]" . . . . . 83.33 714 100.00 100.00 1.39e-27 . . . . 16162 1 13 no REF XP_004401881 . "PREDICTED: integrin beta-1 isoform X1 [Odobenus rosmarus divergens]" . . . . . 83.33 801 100.00 100.00 1.74e-27 . . . . 16162 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cell adhesion' 16162 1 'cell migration' 16162 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 1 751 MET . 16162 1 2 752 LYS . 16162 1 3 753 LEU . 16162 1 4 754 LEU . 16162 1 5 755 MET . 16162 1 6 756 ILE . 16162 1 7 757 ILE . 16162 1 8 758 HIS . 16162 1 9 759 ASP . 16162 1 10 760 ARG . 16162 1 11 761 ARG . 16162 1 12 762 GLU . 16162 1 13 763 PHE . 16162 1 14 764 ALA . 16162 1 15 765 LYS . 16162 1 16 766 PHE . 16162 1 17 767 GLU . 16162 1 18 768 LYS . 16162 1 19 769 GLU . 16162 1 20 770 LYS . 16162 1 21 771 MET . 16162 1 22 772 ASN . 16162 1 23 773 ALA . 16162 1 24 774 LYS . 16162 1 25 775 TRP . 16162 1 26 776 ASP . 16162 1 27 777 THR . 16162 1 28 778 GLN . 16162 1 29 779 GLU . 16162 1 30 780 ASN . 16162 1 31 781 PRO . 16162 1 32 782 ILE . 16162 1 33 783 TYR . 16162 1 34 784 LYS . 16162 1 35 785 SER . 16162 1 36 786 PRO . 16162 1 37 787 ILE . 16162 1 38 788 ASN . 16162 1 39 789 ASN . 16162 1 40 790 PHE . 16162 1 41 791 LYS . 16162 1 42 792 ASN . 16162 1 43 793 PRO . 16162 1 44 794 ASN . 16162 1 45 795 TYR . 16162 1 46 796 GLY . 16162 1 47 797 ARG . 16162 1 48 798 LYS . 16162 1 49 799 ALA . 16162 1 50 800 GLY . 16162 1 51 801 LEU . 16162 1 52 802 GLY . 16162 1 53 803 SER . 16162 1 54 804 GLU . 16162 1 55 805 HIS . 16162 1 56 806 HIS . 16162 1 57 807 HIS . 16162 1 58 808 HIS . 16162 1 59 809 HIS . 16162 1 60 810 HIS . 16162 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 16162 1 . LYS 2 2 16162 1 . LEU 3 3 16162 1 . LEU 4 4 16162 1 . MET 5 5 16162 1 . ILE 6 6 16162 1 . ILE 7 7 16162 1 . HIS 8 8 16162 1 . ASP 9 9 16162 1 . ARG 10 10 16162 1 . ARG 11 11 16162 1 . GLU 12 12 16162 1 . PHE 13 13 16162 1 . ALA 14 14 16162 1 . LYS 15 15 16162 1 . PHE 16 16 16162 1 . GLU 17 17 16162 1 . LYS 18 18 16162 1 . GLU 19 19 16162 1 . LYS 20 20 16162 1 . MET 21 21 16162 1 . ASN 22 22 16162 1 . ALA 23 23 16162 1 . LYS 24 24 16162 1 . TRP 25 25 16162 1 . ASP 26 26 16162 1 . THR 27 27 16162 1 . GLN 28 28 16162 1 . GLU 29 29 16162 1 . ASN 30 30 16162 1 . PRO 31 31 16162 1 . ILE 32 32 16162 1 . TYR 33 33 16162 1 . LYS 34 34 16162 1 . SER 35 35 16162 1 . PRO 36 36 16162 1 . ILE 37 37 16162 1 . ASN 38 38 16162 1 . ASN 39 39 16162 1 . PHE 40 40 16162 1 . LYS 41 41 16162 1 . ASN 42 42 16162 1 . PRO 43 43 16162 1 . ASN 44 44 16162 1 . TYR 45 45 16162 1 . GLY 46 46 16162 1 . ARG 47 47 16162 1 . LYS 48 48 16162 1 . ALA 49 49 16162 1 . GLY 50 50 16162 1 . LEU 51 51 16162 1 . GLY 52 52 16162 1 . SER 53 53 16162 1 . GLU 54 54 16162 1 . HIS 55 55 16162 1 . HIS 56 56 16162 1 . HIS 57 57 16162 1 . HIS 58 58 16162 1 . HIS 59 59 16162 1 . HIS 60 60 16162 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 16162 _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 $beta1D_integrin_with_C-terminal_tag . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . ITGB1 . . . . 16162 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 16162 _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 $beta1D_integrin_with_C-terminal_tag . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pET30b . . . . . . 16162 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_pH_6.1 _Sample.Sf_category sample _Sample.Sf_framecode pH_6.1 _Sample.Entry_ID 16162 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16162 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16162 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16162 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 16162 1 5 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 16162 1 6 'beta1D integrin with C-terminal tag' [U-15N] . . 1 $beta1D_integrin_with_C-terminal_tag . . 0.05 . . mM . . . . 16162 1 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16162 1 stop_ save_ save_pH_5.0 _Sample.Sf_category sample _Sample.Sf_framecode pH_5.0 _Sample.Entry_ID 16162 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16162 2 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 16162 2 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16162 2 4 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 16162 2 5 'beta1D integrin with C-terminal tag' [U-15N] . . 1 $beta1D_integrin_with_C-terminal_tag . . 1 . . mM . . . . 16162 2 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16162 2 stop_ save_ ####################### # Sample conditions # ####################### save_pH_6.1_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_6.1_conditions _Sample_condition_list.Entry_ID 16162 _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' 200 . mM 16162 1 pH 6.1 . pH 16162 1 pressure 1 . atm 16162 1 temperature 298 . K 16162 1 stop_ save_ save_pH_5.0_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_5.0_conditions _Sample_condition_list.Entry_ID 16162 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 16162 2 pH 5.0 . pH 16162 2 pressure 1 . atm 16162 2 temperature 298 . K 16162 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16162 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16162 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16162 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16162 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16162 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16162 2 stop_ save_ save_Omega_Spectrometer_Operating_Software _Software.Sf_category software _Software.Sf_framecode Omega_Spectrometer_Operating_Software _Software.Entry_ID 16162 _Software.ID 3 _Software.Name 'Omega Spectrometer Operating Software' _Software.Version 'Beta 6.0.3b2' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID GE . . 16162 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16162 3 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 16162 _Software.ID 4 _Software.Name ANALYSIS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Boucher and Stevens' . . 16162 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16162 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16162 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer GE _NMR_spectrometer.Model OMEGA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16162 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer GE _NMR_spectrometer.Model OMEGA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16162 _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 spectrometer_1 GE OMEGA . 600 . . . 16162 1 2 spectrometer_2 GE OMEGA . 500 . . . 16162 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 16162 _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 1H-15N HSQC' no . . . . . . . . . . 1 $pH_6.1 isotropic . . 1 $pH_6.1_conditions . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16162 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $pH_5.0 isotropic . . 2 $pH_5.0_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16162 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $pH_5.0 isotropic . . 2 $pH_5.0_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16162 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $pH_5.0 isotropic . . 2 $pH_5.0_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16162 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16162 _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 0.00 internal direct 1.000000000 . . . . . . . . . 16162 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16162 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_pH_5.0_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode pH_5.0_shifts _Assigned_chem_shift_list.Entry_ID 16162 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $pH_5.0_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 'These are assignments from 15N NOESY-HSQC and 15N TOCSY-HSQC experiments.' _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 2 '3D 1H-15N NOESY' . . . 16162 1 3 '3D 1H-15N TOCSY' . . . 16162 1 4 '2D 1H-15N HSQC' . . . 16162 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 LYS H H 1 8.694 0.007 . 1 . . . . 752 LYS H . 16162 1 2 . 1 1 2 2 LYS HA H 1 4.418 0.000 . 1 . . . . 752 LYS HA . 16162 1 3 . 1 1 2 2 LYS HB2 H 1 1.794 0.000 . 1 . . . . 752 LYS HB2 . 16162 1 4 . 1 1 2 2 LYS HB3 H 1 1.794 0.000 . 1 . . . . 752 LYS HB3 . 16162 1 5 . 1 1 2 2 LYS HG2 H 1 1.454 0.000 . 1 . . . . 752 LYS HG2 . 16162 1 6 . 1 1 2 2 LYS HG3 H 1 1.454 0.000 . 1 . . . . 752 LYS HG3 . 16162 1 7 . 1 1 2 2 LYS N N 15 125.026 0.049 . 1 . . . . 752 LYS N . 16162 1 8 . 1 1 3 3 LEU H H 1 8.405 0.009 . 1 . . . . 753 LEU H . 16162 1 9 . 1 1 3 3 LEU HA H 1 4.400 0.000 . 1 . . . . 753 LEU HA . 16162 1 10 . 1 1 3 3 LEU HB2 H 1 1.622 0.000 . 1 . . . . 753 LEU HB2 . 16162 1 11 . 1 1 3 3 LEU HB3 H 1 1.622 0.000 . 1 . . . . 753 LEU HB3 . 16162 1 12 . 1 1 3 3 LEU HD11 H 1 0.953 0.000 . 1 . . . . 753 LEU HD11 . 16162 1 13 . 1 1 3 3 LEU HD12 H 1 0.953 0.000 . 1 . . . . 753 LEU HD12 . 16162 1 14 . 1 1 3 3 LEU HD13 H 1 0.953 0.000 . 1 . . . . 753 LEU HD13 . 16162 1 15 . 1 1 3 3 LEU HD21 H 1 0.953 0.000 . 1 . . . . 753 LEU HD21 . 16162 1 16 . 1 1 3 3 LEU HD22 H 1 0.953 0.000 . 1 . . . . 753 LEU HD22 . 16162 1 17 . 1 1 3 3 LEU HD23 H 1 0.953 0.000 . 1 . . . . 753 LEU HD23 . 16162 1 18 . 1 1 3 3 LEU N N 15 125.377 0.070 . 1 . . . . 753 LEU N . 16162 1 19 . 1 1 4 4 LEU H H 1 8.307 0.007 . 1 . . . . 754 LEU H . 16162 1 20 . 1 1 4 4 LEU HA H 1 4.380 0.002 . 1 . . . . 754 LEU HA . 16162 1 21 . 1 1 4 4 LEU HB2 H 1 1.615 0.004 . 1 . . . . 754 LEU HB2 . 16162 1 22 . 1 1 4 4 LEU HB3 H 1 1.615 0.004 . 1 . . . . 754 LEU HB3 . 16162 1 23 . 1 1 4 4 LEU HD11 H 1 0.880 0.000 . 1 . . . . 754 LEU HD11 . 16162 1 24 . 1 1 4 4 LEU HD12 H 1 0.880 0.000 . 1 . . . . 754 LEU HD12 . 16162 1 25 . 1 1 4 4 LEU HD13 H 1 0.880 0.000 . 1 . . . . 754 LEU HD13 . 16162 1 26 . 1 1 4 4 LEU HD21 H 1 0.880 0.000 . 1 . . . . 754 LEU HD21 . 16162 1 27 . 1 1 4 4 LEU HD22 H 1 0.880 0.000 . 1 . . . . 754 LEU HD22 . 16162 1 28 . 1 1 4 4 LEU HD23 H 1 0.880 0.000 . 1 . . . . 754 LEU HD23 . 16162 1 29 . 1 1 4 4 LEU N N 15 124.311 0.056 . 1 . . . . 754 LEU N . 16162 1 30 . 1 1 5 5 MET H H 1 8.291 0.004 . 1 . . . . 755 MET H . 16162 1 31 . 1 1 5 5 MET HA H 1 4.509 0.007 . 1 . . . . 755 MET HA . 16162 1 32 . 1 1 5 5 MET HB2 H 1 2.016 0.007 . 1 . . . . 755 MET HB2 . 16162 1 33 . 1 1 5 5 MET HB3 H 1 2.016 0.007 . 1 . . . . 755 MET HB3 . 16162 1 34 . 1 1 5 5 MET HG2 H 1 2.489 0.000 . 1 . . . . 755 MET HG2 . 16162 1 35 . 1 1 5 5 MET HG3 H 1 2.489 0.000 . 1 . . . . 755 MET HG3 . 16162 1 36 . 1 1 5 5 MET N N 15 122.190 0.039 . 1 . . . . 755 MET N . 16162 1 37 . 1 1 6 6 ILE H H 1 8.169 0.006 . 1 . . . . 756 ILE H . 16162 1 38 . 1 1 6 6 ILE HA H 1 4.144 0.000 . 1 . . . . 756 ILE HA . 16162 1 39 . 1 1 6 6 ILE HB H 1 1.805 0.000 . 1 . . . . 756 ILE HB . 16162 1 40 . 1 1 6 6 ILE HD11 H 1 0.759 0.004 . 1 . . . . 756 ILE HD11 . 16162 1 41 . 1 1 6 6 ILE HD12 H 1 0.759 0.004 . 1 . . . . 756 ILE HD12 . 16162 1 42 . 1 1 6 6 ILE HD13 H 1 0.759 0.004 . 1 . . . . 756 ILE HD13 . 16162 1 43 . 1 1 6 6 ILE HG12 H 1 1.441 0.000 . 1 . . . . 756 ILE HG12 . 16162 1 44 . 1 1 6 6 ILE HG13 H 1 1.441 0.000 . 1 . . . . 756 ILE HG13 . 16162 1 45 . 1 1 6 6 ILE HG21 H 1 1.167 0.000 . 1 . . . . 756 ILE HG21 . 16162 1 46 . 1 1 6 6 ILE HG22 H 1 1.167 0.000 . 1 . . . . 756 ILE HG22 . 16162 1 47 . 1 1 6 6 ILE HG23 H 1 1.167 0.000 . 1 . . . . 756 ILE HG23 . 16162 1 48 . 1 1 6 6 ILE N N 15 123.517 0.054 . 1 . . . . 756 ILE N . 16162 1 49 . 1 1 7 7 ILE H H 1 8.228 0.008 . 1 . . . . 757 ILE H . 16162 1 50 . 1 1 7 7 ILE HA H 1 4.137 0.002 . 1 . . . . 757 ILE HA . 16162 1 51 . 1 1 7 7 ILE HB H 1 1.815 0.001 . 1 . . . . 757 ILE HB . 16162 1 52 . 1 1 7 7 ILE HD11 H 1 0.861 0.004 . 1 . . . . 757 ILE HD11 . 16162 1 53 . 1 1 7 7 ILE HD12 H 1 0.861 0.004 . 1 . . . . 757 ILE HD12 . 16162 1 54 . 1 1 7 7 ILE HD13 H 1 0.861 0.004 . 1 . . . . 757 ILE HD13 . 16162 1 55 . 1 1 7 7 ILE HG12 H 1 1.431 0.000 . 1 . . . . 757 ILE HG12 . 16162 1 56 . 1 1 7 7 ILE HG13 H 1 1.431 0.000 . 1 . . . . 757 ILE HG13 . 16162 1 57 . 1 1 7 7 ILE HG21 H 1 1.157 0.000 . 1 . . . . 757 ILE HG21 . 16162 1 58 . 1 1 7 7 ILE HG22 H 1 1.157 0.000 . 1 . . . . 757 ILE HG22 . 16162 1 59 . 1 1 7 7 ILE HG23 H 1 1.157 0.000 . 1 . . . . 757 ILE HG23 . 16162 1 60 . 1 1 7 7 ILE N N 15 125.804 0.043 . 1 . . . . 757 ILE N . 16162 1 61 . 1 1 8 8 HIS H H 1 8.666 0.010 . 1 . . . . 758 HIS H . 16162 1 62 . 1 1 8 8 HIS HA H 1 4.752 0.000 . 1 . . . . 758 HIS HA . 16162 1 63 . 1 1 8 8 HIS HB2 H 1 3.173 0.000 . 2 . . . . 758 HIS HB2 . 16162 1 64 . 1 1 8 8 HIS HB3 H 1 3.216 0.001 . 2 . . . . 758 HIS HB3 . 16162 1 65 . 1 1 8 8 HIS N N 15 123.513 0.037 . 1 . . . . 758 HIS N . 16162 1 66 . 1 1 9 9 ASP H H 1 8.380 0.007 . 1 . . . . 759 ASP H . 16162 1 67 . 1 1 9 9 ASP HA H 1 4.624 0.004 . 1 . . . . 759 ASP HA . 16162 1 68 . 1 1 9 9 ASP HB2 H 1 2.728 0.005 . 1 . . . . 759 ASP HB2 . 16162 1 69 . 1 1 9 9 ASP HB3 H 1 2.728 0.005 . 1 . . . . 759 ASP HB3 . 16162 1 70 . 1 1 9 9 ASP N N 15 122.044 0.078 . 1 . . . . 759 ASP N . 16162 1 71 . 1 1 10 10 ARG H H 1 8.505 0.008 . 1 . . . . 760 ARG H . 16162 1 72 . 1 1 10 10 ARG HA H 1 4.270 0.000 . 1 . . . . 760 ARG HA . 16162 1 73 . 1 1 10 10 ARG HB2 H 1 1.827 0.000 . 2 . . . . 760 ARG HB2 . 16162 1 74 . 1 1 10 10 ARG HB3 H 1 1.937 0.003 . 2 . . . . 760 ARG HB3 . 16162 1 75 . 1 1 10 10 ARG HD2 H 1 3.201 0.000 . 1 . . . . 760 ARG HD2 . 16162 1 76 . 1 1 10 10 ARG HD3 H 1 3.201 0.000 . 1 . . . . 760 ARG HD3 . 16162 1 77 . 1 1 10 10 ARG HG2 H 1 1.669 0.000 . 1 . . . . 760 ARG HG2 . 16162 1 78 . 1 1 10 10 ARG HG3 H 1 1.669 0.000 . 1 . . . . 760 ARG HG3 . 16162 1 79 . 1 1 10 10 ARG N N 15 122.654 0.040 . 1 . . . . 760 ARG N . 16162 1 80 . 1 1 11 11 ARG H H 1 8.460 0.006 . 1 . . . . 761 ARG H . 16162 1 81 . 1 1 11 11 ARG HA H 1 4.258 0.000 . 1 . . . . 761 ARG HA . 16162 1 82 . 1 1 11 11 ARG HB2 H 1 1.825 0.000 . 1 . . . . 761 ARG HB2 . 16162 1 83 . 1 1 11 11 ARG HB3 H 1 1.825 0.000 . 1 . . . . 761 ARG HB3 . 16162 1 84 . 1 1 11 11 ARG HD2 H 1 3.216 0.000 . 1 . . . . 761 ARG HD2 . 16162 1 85 . 1 1 11 11 ARG HD3 H 1 3.216 0.000 . 1 . . . . 761 ARG HD3 . 16162 1 86 . 1 1 11 11 ARG HG2 H 1 1.646 0.002 . 1 . . . . 761 ARG HG2 . 16162 1 87 . 1 1 11 11 ARG HG3 H 1 1.644 0.001 . 1 . . . . 761 ARG HG3 . 16162 1 88 . 1 1 11 11 ARG N N 15 121.859 0.054 . 1 . . . . 761 ARG N . 16162 1 89 . 1 1 12 12 GLU H H 1 8.341 0.009 . 1 . . . . 762 GLU H . 16162 1 90 . 1 1 12 12 GLU HA H 1 4.218 0.001 . 1 . . . . 762 GLU HA . 16162 1 91 . 1 1 12 12 GLU HB2 H 1 1.960 0.002 . 2 . . . . 762 GLU HB2 . 16162 1 92 . 1 1 12 12 GLU HB3 H 1 2.128 0.000 . 2 . . . . 762 GLU HB3 . 16162 1 93 . 1 1 12 12 GLU HG2 H 1 2.248 0.000 . 1 . . . . 762 GLU HG2 . 16162 1 94 . 1 1 12 12 GLU HG3 H 1 2.248 0.000 . 1 . . . . 762 GLU HG3 . 16162 1 95 . 1 1 12 12 GLU N N 15 120.895 0.068 . 1 . . . . 762 GLU N . 16162 1 96 . 1 1 13 13 PHE H H 1 8.116 0.007 . 1 . . . . 763 PHE H . 16162 1 97 . 1 1 13 13 PHE HA H 1 4.567 0.002 . 1 . . . . 763 PHE HA . 16162 1 98 . 1 1 13 13 PHE HB2 H 1 3.044 0.004 . 2 . . . . 763 PHE HB2 . 16162 1 99 . 1 1 13 13 PHE HB3 H 1 3.211 0.002 . 2 . . . . 763 PHE HB3 . 16162 1 100 . 1 1 13 13 PHE N N 15 120.464 0.053 . 1 . . . . 763 PHE N . 16162 1 101 . 1 1 14 14 ALA H H 1 8.137 0.008 . 1 . . . . 764 ALA H . 16162 1 102 . 1 1 14 14 ALA HA H 1 4.249 0.001 . 1 . . . . 764 ALA HA . 16162 1 103 . 1 1 14 14 ALA HB1 H 1 1.383 0.000 . 1 . . . . 764 ALA HB1 . 16162 1 104 . 1 1 14 14 ALA HB2 H 1 1.383 0.000 . 1 . . . . 764 ALA HB2 . 16162 1 105 . 1 1 14 14 ALA HB3 H 1 1.383 0.000 . 1 . . . . 764 ALA HB3 . 16162 1 106 . 1 1 14 14 ALA N N 15 124.378 0.036 . 1 . . . . 764 ALA N . 16162 1 107 . 1 1 15 15 LYS H H 1 8.029 0.006 . 1 . . . . 765 LYS H . 16162 1 108 . 1 1 15 15 LYS HA H 1 4.183 0.000 . 1 . . . . 765 LYS HA . 16162 1 109 . 1 1 15 15 LYS HB2 H 1 1.726 0.002 . 1 . . . . 765 LYS HB2 . 16162 1 110 . 1 1 15 15 LYS HB3 H 1 1.726 0.002 . 1 . . . . 765 LYS HB3 . 16162 1 111 . 1 1 15 15 LYS HG2 H 1 1.297 0.000 . 2 . . . . 765 LYS HG2 . 16162 1 112 . 1 1 15 15 LYS HG3 H 1 1.366 0.000 . 2 . . . . 765 LYS HG3 . 16162 1 113 . 1 1 15 15 LYS N N 15 119.756 0.072 . 1 . . . . 765 LYS N . 16162 1 114 . 1 1 16 16 PHE H H 1 8.080 0.007 . 1 . . . . 766 PHE H . 16162 1 115 . 1 1 16 16 PHE HA H 1 4.612 0.008 . 1 . . . . 766 PHE HA . 16162 1 116 . 1 1 16 16 PHE HB2 H 1 3.049 0.003 . 2 . . . . 766 PHE HB2 . 16162 1 117 . 1 1 16 16 PHE HB3 H 1 3.189 0.010 . 2 . . . . 766 PHE HB3 . 16162 1 118 . 1 1 16 16 PHE HD1 H 1 7.253 0.000 . 3 . . . . 766 PHE HD1 . 16162 1 119 . 1 1 16 16 PHE HD2 H 1 7.253 0.000 . 3 . . . . 766 PHE HD2 . 16162 1 120 . 1 1 16 16 PHE N N 15 120.254 0.061 . 1 . . . . 766 PHE N . 16162 1 121 . 1 1 17 17 GLU H H 1 8.193 0.007 . 1 . . . . 767 GLU H . 16162 1 122 . 1 1 17 17 GLU HA H 1 4.199 0.000 . 1 . . . . 767 GLU HA . 16162 1 123 . 1 1 17 17 GLU HB2 H 1 1.950 0.000 . 1 . . . . 767 GLU HB2 . 16162 1 124 . 1 1 17 17 GLU HB3 H 1 1.950 0.000 . 1 . . . . 767 GLU HB3 . 16162 1 125 . 1 1 17 17 GLU HG2 H 1 2.240 0.000 . 1 . . . . 767 GLU HG2 . 16162 1 126 . 1 1 17 17 GLU HG3 H 1 2.240 0.000 . 1 . . . . 767 GLU HG3 . 16162 1 127 . 1 1 17 17 GLU N N 15 121.995 0.075 . 1 . . . . 767 GLU N . 16162 1 128 . 1 1 18 18 LYS H H 1 8.192 0.006 . 1 . . . . 768 LYS H . 16162 1 129 . 1 1 18 18 LYS HA H 1 4.195 0.000 . 1 . . . . 768 LYS HA . 16162 1 130 . 1 1 18 18 LYS HB2 H 1 1.839 0.002 . 1 . . . . 768 LYS HB2 . 16162 1 131 . 1 1 18 18 LYS HB3 H 1 1.839 0.002 . 1 . . . . 768 LYS HB3 . 16162 1 132 . 1 1 18 18 LYS HG2 H 1 1.462 0.007 . 1 . . . . 768 LYS HG2 . 16162 1 133 . 1 1 18 18 LYS HG3 H 1 1.462 0.007 . 1 . . . . 768 LYS HG3 . 16162 1 134 . 1 1 18 18 LYS N N 15 121.731 0.067 . 1 . . . . 768 LYS N . 16162 1 135 . 1 1 19 19 GLU H H 1 8.347 0.008 . 1 . . . . 769 GLU H . 16162 1 136 . 1 1 19 19 GLU HA H 1 4.184 0.000 . 1 . . . . 769 GLU HA . 16162 1 137 . 1 1 19 19 GLU HB2 H 1 2.022 0.000 . 1 . . . . 769 GLU HB2 . 16162 1 138 . 1 1 19 19 GLU HB3 H 1 2.035 0.013 . 1 . . . . 769 GLU HB3 . 16162 1 139 . 1 1 19 19 GLU HG2 H 1 2.336 0.007 . 1 . . . . 769 GLU HG2 . 16162 1 140 . 1 1 19 19 GLU HG3 H 1 2.336 0.007 . 1 . . . . 769 GLU HG3 . 16162 1 141 . 1 1 19 19 GLU N N 15 120.590 0.135 . 1 . . . . 769 GLU N . 16162 1 142 . 1 1 20 20 LYS H H 1 8.131 0.009 . 1 . . . . 770 LYS H . 16162 1 143 . 1 1 20 20 LYS HA H 1 4.232 0.004 . 1 . . . . 770 LYS HA . 16162 1 144 . 1 1 20 20 LYS HB2 H 1 1.815 0.024 . 1 . . . . 770 LYS HB2 . 16162 1 145 . 1 1 20 20 LYS HB3 H 1 1.815 0.024 . 1 . . . . 770 LYS HB3 . 16162 1 146 . 1 1 20 20 LYS HG2 H 1 1.416 0.012 . 1 . . . . 770 LYS HG2 . 16162 1 147 . 1 1 20 20 LYS HG3 H 1 1.428 0.000 . 1 . . . . 770 LYS HG3 . 16162 1 148 . 1 1 20 20 LYS N N 15 121.289 0.052 . 1 . . . . 770 LYS N . 16162 1 149 . 1 1 21 21 MET H H 1 8.178 0.006 . 1 . . . . 771 MET H . 16162 1 150 . 1 1 21 21 MET HA H 1 4.419 0.000 . 1 . . . . 771 MET HA . 16162 1 151 . 1 1 21 21 MET HB2 H 1 2.064 0.010 . 1 . . . . 771 MET HB2 . 16162 1 152 . 1 1 21 21 MET HB3 H 1 2.064 0.010 . 1 . . . . 771 MET HB3 . 16162 1 153 . 1 1 21 21 MET HG2 H 1 2.565 0.000 . 2 . . . . 771 MET HG2 . 16162 1 154 . 1 1 21 21 MET HG3 H 1 2.602 0.000 . 2 . . . . 771 MET HG3 . 16162 1 155 . 1 1 21 21 MET N N 15 120.444 0.059 . 1 . . . . 771 MET N . 16162 1 156 . 1 1 22 22 ASN H H 1 8.301 0.008 . 1 . . . . 772 ASN H . 16162 1 157 . 1 1 22 22 ASN HA H 1 4.662 0.002 . 1 . . . . 772 ASN HA . 16162 1 158 . 1 1 22 22 ASN HB2 H 1 2.769 0.011 . 1 . . . . 772 ASN HB2 . 16162 1 159 . 1 1 22 22 ASN HB3 H 1 2.769 0.011 . 1 . . . . 772 ASN HB3 . 16162 1 160 . 1 1 22 22 ASN HD21 H 1 6.896 0.006 . 1 . . . . 772 ASN HD21 . 16162 1 161 . 1 1 22 22 ASN HD22 H 1 7.593 0.008 . 1 . . . . 772 ASN HD22 . 16162 1 162 . 1 1 22 22 ASN N N 15 119.611 0.042 . 1 . . . . 772 ASN N . 16162 1 163 . 1 1 22 22 ASN ND2 N 15 112.813 0.045 . 1 . . . . 772 ASN ND2 . 16162 1 164 . 1 1 23 23 ALA H H 1 8.132 0.007 . 1 . . . . 773 ALA H . 16162 1 165 . 1 1 23 23 ALA HA H 1 4.248 0.000 . 1 . . . . 773 ALA HA . 16162 1 166 . 1 1 23 23 ALA HB1 H 1 1.319 0.000 . 1 . . . . 773 ALA HB1 . 16162 1 167 . 1 1 23 23 ALA HB2 H 1 1.319 0.000 . 1 . . . . 773 ALA HB2 . 16162 1 168 . 1 1 23 23 ALA HB3 H 1 1.319 0.000 . 1 . . . . 773 ALA HB3 . 16162 1 169 . 1 1 23 23 ALA N N 15 124.237 0.046 . 1 . . . . 773 ALA N . 16162 1 170 . 1 1 24 24 LYS H H 1 8.117 0.006 . 1 . . . . 774 LYS H . 16162 1 171 . 1 1 24 24 LYS HA H 1 4.242 0.002 . 1 . . . . 774 LYS HA . 16162 1 172 . 1 1 24 24 LYS HB2 H 1 1.678 0.000 . 1 . . . . 774 LYS HB2 . 16162 1 173 . 1 1 24 24 LYS HB3 H 1 1.678 0.000 . 1 . . . . 774 LYS HB3 . 16162 1 174 . 1 1 24 24 LYS HG2 H 1 1.303 0.004 . 1 . . . . 774 LYS HG2 . 16162 1 175 . 1 1 24 24 LYS HG3 H 1 1.303 0.004 . 1 . . . . 774 LYS HG3 . 16162 1 176 . 1 1 24 24 LYS N N 15 119.716 0.077 . 1 . . . . 774 LYS N . 16162 1 177 . 1 1 25 25 TRP H H 1 7.968 0.006 . 1 . . . . 775 TRP H . 16162 1 178 . 1 1 25 25 TRP HA H 1 4.730 0.000 . 1 . . . . 775 TRP HA . 16162 1 179 . 1 1 25 25 TRP HB2 H 1 3.243 0.006 . 2 . . . . 775 TRP HB2 . 16162 1 180 . 1 1 25 25 TRP HB3 H 1 3.359 0.001 . 2 . . . . 775 TRP HB3 . 16162 1 181 . 1 1 25 25 TRP HD1 H 1 7.252 0.001 . 1 . . . . 775 TRP HD1 . 16162 1 182 . 1 1 25 25 TRP HE1 H 1 10.134 0.008 . 1 . . . . 775 TRP HE1 . 16162 1 183 . 1 1 25 25 TRP N N 15 121.358 0.079 . 1 . . . . 775 TRP N . 16162 1 184 . 1 1 25 25 TRP NE1 N 15 129.521 0.052 . 1 . . . . 775 TRP NE1 . 16162 1 185 . 1 1 26 26 ASP H H 1 8.212 0.009 . 1 . . . . 776 ASP H . 16162 1 186 . 1 1 26 26 ASP HA H 1 4.642 0.001 . 1 . . . . 776 ASP HA . 16162 1 187 . 1 1 26 26 ASP HB2 H 1 2.578 0.003 . 1 . . . . 776 ASP HB2 . 16162 1 188 . 1 1 26 26 ASP HB3 H 1 2.578 0.003 . 1 . . . . 776 ASP HB3 . 16162 1 189 . 1 1 26 26 ASP N N 15 121.692 0.061 . 1 . . . . 776 ASP N . 16162 1 190 . 1 1 27 27 THR H H 1 7.998 0.010 . 1 . . . . 777 THR H . 16162 1 191 . 1 1 27 27 THR HA H 1 4.299 0.000 . 1 . . . . 777 THR HA . 16162 1 192 . 1 1 27 27 THR HG21 H 1 1.203 0.000 . 1 . . . . 777 THR HG21 . 16162 1 193 . 1 1 27 27 THR HG22 H 1 1.203 0.000 . 1 . . . . 777 THR HG22 . 16162 1 194 . 1 1 27 27 THR HG23 H 1 1.203 0.000 . 1 . . . . 777 THR HG23 . 16162 1 195 . 1 1 27 27 THR N N 15 113.979 0.038 . 1 . . . . 777 THR N . 16162 1 196 . 1 1 28 28 GLN H H 1 8.331 0.005 . 1 . . . . 778 GLN H . 16162 1 197 . 1 1 28 28 GLN HA H 1 4.305 0.000 . 1 . . . . 778 GLN HA . 16162 1 198 . 1 1 28 28 GLN HB2 H 1 2.022 0.000 . 2 . . . . 778 GLN HB2 . 16162 1 199 . 1 1 28 28 GLN HB3 H 1 2.131 0.001 . 2 . . . . 778 GLN HB3 . 16162 1 200 . 1 1 28 28 GLN HE21 H 1 6.815 0.010 . 1 . . . . 778 GLN HE21 . 16162 1 201 . 1 1 28 28 GLN HE22 H 1 7.570 0.009 . 1 . . . . 778 GLN HE22 . 16162 1 202 . 1 1 28 28 GLN HG2 H 1 2.359 0.003 . 1 . . . . 778 GLN HG2 . 16162 1 203 . 1 1 28 28 GLN HG3 H 1 2.359 0.003 . 1 . . . . 778 GLN HG3 . 16162 1 204 . 1 1 28 28 GLN N N 15 121.855 0.076 . 1 . . . . 778 GLN N . 16162 1 205 . 1 1 28 28 GLN NE2 N 15 112.673 0.079 . 1 . . . . 778 GLN NE2 . 16162 1 206 . 1 1 29 29 GLU H H 1 8.309 0.007 . 1 . . . . 779 GLU H . 16162 1 207 . 1 1 29 29 GLU HA H 1 4.294 0.015 . 1 . . . . 779 GLU HA . 16162 1 208 . 1 1 29 29 GLU HB2 H 1 1.929 0.004 . 2 . . . . 779 GLU HB2 . 16162 1 209 . 1 1 29 29 GLU HB3 H 1 2.036 0.001 . 2 . . . . 779 GLU HB3 . 16162 1 210 . 1 1 29 29 GLU HG2 H 1 2.283 0.002 . 1 . . . . 779 GLU HG2 . 16162 1 211 . 1 1 29 29 GLU HG3 H 1 2.283 0.002 . 1 . . . . 779 GLU HG3 . 16162 1 212 . 1 1 29 29 GLU N N 15 121.304 0.049 . 1 . . . . 779 GLU N . 16162 1 213 . 1 1 30 30 ASN H H 1 8.400 0.006 . 1 . . . . 780 ASN H . 16162 1 214 . 1 1 30 30 ASN HA H 1 4.932 0.000 . 1 . . . . 780 ASN HA . 16162 1 215 . 1 1 30 30 ASN HB2 H 1 2.703 0.002 . 2 . . . . 780 ASN HB2 . 16162 1 216 . 1 1 30 30 ASN HB3 H 1 2.848 0.001 . 2 . . . . 780 ASN HB3 . 16162 1 217 . 1 1 30 30 ASN HD21 H 1 6.909 0.009 . 1 . . . . 780 ASN HD21 . 16162 1 218 . 1 1 30 30 ASN HD22 H 1 7.655 0.012 . 1 . . . . 780 ASN HD22 . 16162 1 219 . 1 1 30 30 ASN N N 15 121.065 0.046 . 1 . . . . 780 ASN N . 16162 1 220 . 1 1 30 30 ASN ND2 N 15 113.247 0.110 . 1 . . . . 780 ASN ND2 . 16162 1 221 . 1 1 31 31 PRO HA H 1 4.403 0.000 . 1 . . . . 781 PRO HA . 16162 1 222 . 1 1 31 31 PRO HD2 H 1 3.733 0.014 . 1 . . . . 781 PRO HD2 . 16162 1 223 . 1 1 31 31 PRO HD3 H 1 3.733 0.014 . 1 . . . . 781 PRO HD3 . 16162 1 224 . 1 1 32 32 ILE H H 1 8.025 0.006 . 1 . . . . 782 ILE H . 16162 1 225 . 1 1 32 32 ILE HA H 1 4.069 0.002 . 1 . . . . 782 ILE HA . 16162 1 226 . 1 1 32 32 ILE HB H 1 1.771 0.000 . 1 . . . . 782 ILE HB . 16162 1 227 . 1 1 32 32 ILE HG12 H 1 1.109 0.000 . 1 . . . . 782 ILE HG12 . 16162 1 228 . 1 1 32 32 ILE HG13 H 1 1.109 0.000 . 1 . . . . 782 ILE HG13 . 16162 1 229 . 1 1 32 32 ILE HG21 H 1 0.775 0.002 . 1 . . . . 782 ILE HG21 . 16162 1 230 . 1 1 32 32 ILE HG22 H 1 0.775 0.002 . 1 . . . . 782 ILE HG22 . 16162 1 231 . 1 1 32 32 ILE HG23 H 1 0.775 0.002 . 1 . . . . 782 ILE HG23 . 16162 1 232 . 1 1 32 32 ILE N N 15 119.464 0.080 . 1 . . . . 782 ILE N . 16162 1 233 . 1 1 33 33 TYR H H 1 7.980 0.006 . 1 . . . . 783 TYR H . 16162 1 234 . 1 1 33 33 TYR HA H 1 4.608 0.004 . 1 . . . . 783 TYR HA . 16162 1 235 . 1 1 33 33 TYR HB2 H 1 2.931 0.000 . 2 . . . . 783 TYR HB2 . 16162 1 236 . 1 1 33 33 TYR HB3 H 1 3.067 0.000 . 2 . . . . 783 TYR HB3 . 16162 1 237 . 1 1 33 33 TYR N N 15 123.276 0.098 . 1 . . . . 783 TYR N . 16162 1 238 . 1 1 34 34 LYS H H 1 7.983 0.009 . 1 . . . . 784 LYS H . 16162 1 239 . 1 1 34 34 LYS HA H 1 4.317 0.001 . 1 . . . . 784 LYS HA . 16162 1 240 . 1 1 34 34 LYS HB2 H 1 1.678 0.002 . 2 . . . . 784 LYS HB2 . 16162 1 241 . 1 1 34 34 LYS HB3 H 1 1.783 0.003 . 2 . . . . 784 LYS HB3 . 16162 1 242 . 1 1 34 34 LYS HG2 H 1 1.363 0.017 . 1 . . . . 784 LYS HG2 . 16162 1 243 . 1 1 34 34 LYS HG3 H 1 1.363 0.017 . 1 . . . . 784 LYS HG3 . 16162 1 244 . 1 1 34 34 LYS N N 15 123.654 0.065 . 1 . . . . 784 LYS N . 16162 1 245 . 1 1 35 35 SER H H 1 8.230 0.006 . 1 . . . . 785 SER H . 16162 1 246 . 1 1 35 35 SER HA H 1 4.691 0.000 . 1 . . . . 785 SER HA . 16162 1 247 . 1 1 35 35 SER HB2 H 1 3.876 0.000 . 1 . . . . 785 SER HB2 . 16162 1 248 . 1 1 35 35 SER HB3 H 1 3.876 0.000 . 1 . . . . 785 SER HB3 . 16162 1 249 . 1 1 35 35 SER N N 15 118.740 0.040 . 1 . . . . 785 SER N . 16162 1 250 . 1 1 36 36 PRO HA H 1 4.481 0.000 . 1 . . . . 786 PRO HA . 16162 1 251 . 1 1 36 36 PRO HB2 H 1 1.962 0.000 . 1 . . . . 786 PRO HB2 . 16162 1 252 . 1 1 36 36 PRO HB3 H 1 1.962 0.000 . 1 . . . . 786 PRO HB3 . 16162 1 253 . 1 1 36 36 PRO HD2 H 1 3.768 0.000 . 2 . . . . 786 PRO HD2 . 16162 1 254 . 1 1 36 36 PRO HD3 H 1 3.884 0.000 . 2 . . . . 786 PRO HD3 . 16162 1 255 . 1 1 37 37 ILE H H 1 8.078 0.008 . 1 . . . . 787 ILE H . 16162 1 256 . 1 1 37 37 ILE HA H 1 4.133 0.014 . 1 . . . . 787 ILE HA . 16162 1 257 . 1 1 37 37 ILE HB H 1 1.837 0.001 . 1 . . . . 787 ILE HB . 16162 1 258 . 1 1 37 37 ILE HG12 H 1 1.186 0.000 . 1 . . . . 787 ILE HG12 . 16162 1 259 . 1 1 37 37 ILE HG13 H 1 1.186 0.000 . 1 . . . . 787 ILE HG13 . 16162 1 260 . 1 1 37 37 ILE HG21 H 1 0.880 0.001 . 1 . . . . 787 ILE HG21 . 16162 1 261 . 1 1 37 37 ILE HG22 H 1 0.880 0.001 . 1 . . . . 787 ILE HG22 . 16162 1 262 . 1 1 37 37 ILE HG23 H 1 0.880 0.001 . 1 . . . . 787 ILE HG23 . 16162 1 263 . 1 1 37 37 ILE N N 15 120.249 0.059 . 1 . . . . 787 ILE N . 16162 1 264 . 1 1 38 38 ASN H H 1 8.364 0.004 . 1 . . . . 788 ASN H . 16162 1 265 . 1 1 38 38 ASN HA H 1 4.694 0.000 . 1 . . . . 788 ASN HA . 16162 1 266 . 1 1 38 38 ASN HB2 H 1 2.727 0.000 . 1 . . . . 788 ASN HB2 . 16162 1 267 . 1 1 38 38 ASN HB3 H 1 2.727 0.000 . 1 . . . . 788 ASN HB3 . 16162 1 268 . 1 1 38 38 ASN HD21 H 1 6.914 0.008 . 1 . . . . 788 ASN HD21 . 16162 1 269 . 1 1 38 38 ASN HD22 H 1 7.582 0.005 . 1 . . . . 788 ASN HD22 . 16162 1 270 . 1 1 38 38 ASN N N 15 122.201 0.050 . 1 . . . . 788 ASN N . 16162 1 271 . 1 1 38 38 ASN ND2 N 15 112.776 0.017 . 1 . . . . 788 ASN ND2 . 16162 1 272 . 1 1 39 39 ASN H H 1 8.276 0.007 . 1 . . . . 789 ASN H . 16162 1 273 . 1 1 39 39 ASN HA H 1 4.662 0.000 . 1 . . . . 789 ASN HA . 16162 1 274 . 1 1 39 39 ASN HB2 H 1 2.661 0.003 . 1 . . . . 789 ASN HB2 . 16162 1 275 . 1 1 39 39 ASN HB3 H 1 2.662 0.001 . 1 . . . . 789 ASN HB3 . 16162 1 276 . 1 1 39 39 ASN HD21 H 1 6.827 0.011 . 1 . . . . 789 ASN HD21 . 16162 1 277 . 1 1 39 39 ASN HD22 H 1 7.489 0.009 . 1 . . . . 789 ASN HD22 . 16162 1 278 . 1 1 39 39 ASN N N 15 119.773 0.023 . 1 . . . . 789 ASN N . 16162 1 279 . 1 1 39 39 ASN ND2 N 15 112.446 0.084 . 1 . . . . 789 ASN ND2 . 16162 1 280 . 1 1 40 40 PHE H H 1 8.086 0.008 . 1 . . . . 790 PHE H . 16162 1 281 . 1 1 40 40 PHE HA H 1 4.516 0.001 . 1 . . . . 790 PHE HA . 16162 1 282 . 1 1 40 40 PHE HB2 H 1 3.043 0.000 . 2 . . . . 790 PHE HB2 . 16162 1 283 . 1 1 40 40 PHE HB3 H 1 3.135 0.000 . 2 . . . . 790 PHE HB3 . 16162 1 284 . 1 1 40 40 PHE N N 15 120.127 0.055 . 1 . . . . 790 PHE N . 16162 1 285 . 1 1 41 41 LYS H H 1 8.058 0.006 . 1 . . . . 791 LYS H . 16162 1 286 . 1 1 41 41 LYS HA H 1 4.240 0.002 . 1 . . . . 791 LYS HA . 16162 1 287 . 1 1 41 41 LYS HB2 H 1 1.678 0.010 . 1 . . . . 791 LYS HB2 . 16162 1 288 . 1 1 41 41 LYS HB3 H 1 1.687 0.000 . 1 . . . . 791 LYS HB3 . 16162 1 289 . 1 1 41 41 LYS HG2 H 1 1.336 0.000 . 1 . . . . 791 LYS HG2 . 16162 1 290 . 1 1 41 41 LYS HG3 H 1 1.336 0.000 . 1 . . . . 791 LYS HG3 . 16162 1 291 . 1 1 41 41 LYS N N 15 122.221 0.052 . 1 . . . . 791 LYS N . 16162 1 292 . 1 1 42 42 ASN H H 1 8.212 0.006 . 1 . . . . 792 ASN H . 16162 1 293 . 1 1 42 42 ASN HA H 1 4.881 0.000 . 1 . . . . 792 ASN HA . 16162 1 294 . 1 1 42 42 ASN HB2 H 1 2.722 0.003 . 2 . . . . 792 ASN HB2 . 16162 1 295 . 1 1 42 42 ASN HB3 H 1 2.865 0.002 . 2 . . . . 792 ASN HB3 . 16162 1 296 . 1 1 42 42 ASN HD21 H 1 7.051 0.009 . 1 . . . . 792 ASN HD21 . 16162 1 297 . 1 1 42 42 ASN HD22 H 1 7.695 0.008 . 1 . . . . 792 ASN HD22 . 16162 1 298 . 1 1 42 42 ASN N N 15 120.770 0.046 . 1 . . . . 792 ASN N . 16162 1 299 . 1 1 42 42 ASN ND2 N 15 113.150 0.052 . 1 . . . . 792 ASN ND2 . 16162 1 300 . 1 1 43 43 PRO HA H 1 4.403 0.000 . 1 . . . . 793 PRO HA . 16162 1 301 . 1 1 43 43 PRO HB2 H 1 1.969 0.000 . 1 . . . . 793 PRO HB2 . 16162 1 302 . 1 1 43 43 PRO HB3 H 1 1.969 0.000 . 1 . . . . 793 PRO HB3 . 16162 1 303 . 1 1 43 43 PRO HD2 H 1 3.784 0.000 . 1 . . . . 793 PRO HD2 . 16162 1 304 . 1 1 43 43 PRO HD3 H 1 3.784 0.000 . 1 . . . . 793 PRO HD3 . 16162 1 305 . 1 1 43 43 PRO HG2 H 1 1.809 0.000 . 1 . . . . 793 PRO HG2 . 16162 1 306 . 1 1 43 43 PRO HG3 H 1 1.809 0.000 . 1 . . . . 793 PRO HG3 . 16162 1 307 . 1 1 44 44 ASN H H 1 8.367 0.008 . 1 . . . . 794 ASN H . 16162 1 308 . 1 1 44 44 ASN HA H 1 4.675 0.000 . 1 . . . . 794 ASN HA . 16162 1 309 . 1 1 44 44 ASN HB2 H 1 2.706 0.016 . 2 . . . . 794 ASN HB2 . 16162 1 310 . 1 1 44 44 ASN HB3 H 1 2.824 0.002 . 2 . . . . 794 ASN HB3 . 16162 1 311 . 1 1 44 44 ASN HD21 H 1 6.951 0.021 . 1 . . . . 794 ASN HD21 . 16162 1 312 . 1 1 44 44 ASN HD22 H 1 7.607 0.013 . 1 . . . . 794 ASN HD22 . 16162 1 313 . 1 1 44 44 ASN N N 15 117.431 0.043 . 1 . . . . 794 ASN N . 16162 1 314 . 1 1 44 44 ASN ND2 N 15 113.337 0.090 . 1 . . . . 794 ASN ND2 . 16162 1 315 . 1 1 45 45 TYR H H 1 7.939 0.011 . 1 . . . . 795 TYR H . 16162 1 316 . 1 1 45 45 TYR HA H 1 4.481 0.001 . 1 . . . . 795 TYR HA . 16162 1 317 . 1 1 45 45 TYR HB2 H 1 3.030 0.001 . 2 . . . . 795 TYR HB2 . 16162 1 318 . 1 1 45 45 TYR HB3 H 1 3.096 0.006 . 2 . . . . 795 TYR HB3 . 16162 1 319 . 1 1 45 45 TYR N N 15 121.081 0.056 . 1 . . . . 795 TYR N . 16162 1 320 . 1 1 46 46 GLY H H 1 8.304 0.006 . 1 . . . . 796 GLY H . 16162 1 321 . 1 1 46 46 GLY HA2 H 1 3.850 0.000 . 1 . . . . 796 GLY HA2 . 16162 1 322 . 1 1 46 46 GLY HA3 H 1 3.850 0.000 . 1 . . . . 796 GLY HA3 . 16162 1 323 . 1 1 46 46 GLY N N 15 110.966 0.052 . 1 . . . . 796 GLY N . 16162 1 324 . 1 1 47 47 ARG H H 1 7.987 0.009 . 1 . . . . 797 ARG H . 16162 1 325 . 1 1 47 47 ARG HA H 1 4.330 0.000 . 1 . . . . 797 ARG HA . 16162 1 326 . 1 1 47 47 ARG HB2 H 1 1.785 0.000 . 2 . . . . 797 ARG HB2 . 16162 1 327 . 1 1 47 47 ARG HB3 H 1 1.844 0.000 . 2 . . . . 797 ARG HB3 . 16162 1 328 . 1 1 47 47 ARG HD2 H 1 3.219 0.000 . 1 . . . . 797 ARG HD2 . 16162 1 329 . 1 1 47 47 ARG HD3 H 1 3.219 0.000 . 1 . . . . 797 ARG HD3 . 16162 1 330 . 1 1 47 47 ARG HG2 H 1 1.634 0.000 . 1 . . . . 797 ARG HG2 . 16162 1 331 . 1 1 47 47 ARG HG3 H 1 1.634 0.000 . 1 . . . . 797 ARG HG3 . 16162 1 332 . 1 1 47 47 ARG N N 15 120.739 0.064 . 1 . . . . 797 ARG N . 16162 1 333 . 1 1 48 48 LYS H H 1 8.368 0.007 . 1 . . . . 798 LYS H . 16162 1 334 . 1 1 48 48 LYS HA H 1 4.325 0.000 . 1 . . . . 798 LYS HA . 16162 1 335 . 1 1 48 48 LYS HB2 H 1 1.776 0.000 . 2 . . . . 798 LYS HB2 . 16162 1 336 . 1 1 48 48 LYS HB3 H 1 1.852 0.009 . 2 . . . . 798 LYS HB3 . 16162 1 337 . 1 1 48 48 LYS HG2 H 1 1.453 0.000 . 1 . . . . 798 LYS HG2 . 16162 1 338 . 1 1 48 48 LYS HG3 H 1 1.453 0.000 . 1 . . . . 798 LYS HG3 . 16162 1 339 . 1 1 48 48 LYS N N 15 123.087 0.050 . 1 . . . . 798 LYS N . 16162 1 340 . 1 1 49 49 ALA H H 1 8.317 0.008 . 1 . . . . 799 ALA H . 16162 1 341 . 1 1 49 49 ALA HA H 1 4.322 0.006 . 1 . . . . 799 ALA HA . 16162 1 342 . 1 1 49 49 ALA HB1 H 1 1.409 0.000 . 1 . . . . 799 ALA HB1 . 16162 1 343 . 1 1 49 49 ALA HB2 H 1 1.409 0.000 . 1 . . . . 799 ALA HB2 . 16162 1 344 . 1 1 49 49 ALA HB3 H 1 1.409 0.000 . 1 . . . . 799 ALA HB3 . 16162 1 345 . 1 1 49 49 ALA N N 15 125.557 0.056 . 1 . . . . 799 ALA N . 16162 1 346 . 1 1 50 50 GLY H H 1 8.363 0.008 . 1 . . . . 800 GLY H . 16162 1 347 . 1 1 50 50 GLY HA2 H 1 3.973 0.001 . 1 . . . . 800 GLY HA2 . 16162 1 348 . 1 1 50 50 GLY HA3 H 1 3.973 0.001 . 1 . . . . 800 GLY HA3 . 16162 1 349 . 1 1 50 50 GLY N N 15 108.324 0.049 . 1 . . . . 800 GLY N . 16162 1 350 . 1 1 51 51 LEU H H 1 8.198 0.007 . 1 . . . . 801 LEU H . 16162 1 351 . 1 1 51 51 LEU HA H 1 4.360 0.008 . 1 . . . . 801 LEU HA . 16162 1 352 . 1 1 51 51 LEU HB2 H 1 1.656 0.009 . 1 . . . . 801 LEU HB2 . 16162 1 353 . 1 1 51 51 LEU HB3 H 1 1.656 0.009 . 1 . . . . 801 LEU HB3 . 16162 1 354 . 1 1 51 51 LEU HD11 H 1 0.914 0.000 . 1 . . . . 801 LEU HD11 . 16162 1 355 . 1 1 51 51 LEU HD12 H 1 0.914 0.000 . 1 . . . . 801 LEU HD12 . 16162 1 356 . 1 1 51 51 LEU HD13 H 1 0.914 0.000 . 1 . . . . 801 LEU HD13 . 16162 1 357 . 1 1 51 51 LEU HD21 H 1 0.914 0.000 . 1 . . . . 801 LEU HD21 . 16162 1 358 . 1 1 51 51 LEU HD22 H 1 0.914 0.000 . 1 . . . . 801 LEU HD22 . 16162 1 359 . 1 1 51 51 LEU HD23 H 1 0.914 0.000 . 1 . . . . 801 LEU HD23 . 16162 1 360 . 1 1 51 51 LEU HG H 1 1.435 0.000 . 1 . . . . 801 LEU HG . 16162 1 361 . 1 1 51 51 LEU N N 15 122.049 0.039 . 1 . . . . 801 LEU N . 16162 1 362 . 1 1 52 52 GLY H H 1 8.602 0.008 . 1 . . . . 802 GLY H . 16162 1 363 . 1 1 52 52 GLY HA2 H 1 4.022 0.012 . 1 . . . . 802 GLY HA2 . 16162 1 364 . 1 1 52 52 GLY HA3 H 1 4.022 0.012 . 1 . . . . 802 GLY HA3 . 16162 1 365 . 1 1 52 52 GLY N N 15 110.231 0.052 . 1 . . . . 802 GLY N . 16162 1 366 . 1 1 53 53 SER H H 1 8.196 0.017 . 1 . . . . 803 SER H . 16162 1 367 . 1 1 53 53 SER HA H 1 4.400 0.001 . 1 . . . . 803 SER HA . 16162 1 368 . 1 1 53 53 SER HB2 H 1 3.870 0.000 . 1 . . . . 803 SER HB2 . 16162 1 369 . 1 1 53 53 SER HB3 H 1 3.881 0.012 . 1 . . . . 803 SER HB3 . 16162 1 370 . 1 1 53 53 SER N N 15 115.662 0.059 . 1 . . . . 803 SER N . 16162 1 371 . 1 1 54 54 GLU H H 1 8.525 0.008 . 1 . . . . 804 GLU H . 16162 1 372 . 1 1 54 54 GLU HA H 1 4.235 0.005 . 1 . . . . 804 GLU HA . 16162 1 373 . 1 1 54 54 GLU HB2 H 1 1.917 0.000 . 1 . . . . 804 GLU HB2 . 16162 1 374 . 1 1 54 54 GLU HB3 H 1 1.917 0.000 . 1 . . . . 804 GLU HB3 . 16162 1 375 . 1 1 54 54 GLU HG2 H 1 2.169 0.000 . 1 . . . . 804 GLU HG2 . 16162 1 376 . 1 1 54 54 GLU HG3 H 1 2.169 0.000 . 1 . . . . 804 GLU HG3 . 16162 1 377 . 1 1 54 54 GLU N N 15 122.650 0.043 . 1 . . . . 804 GLU N . 16162 1 378 . 1 1 55 55 HIS H H 1 8.423 0.007 . 1 . . . . 805 HIS H . 16162 1 379 . 1 1 55 55 HIS HA H 1 4.669 0.000 . 1 . . . . 805 HIS HA . 16162 1 380 . 1 1 55 55 HIS HB2 H 1 3.078 0.000 . 2 . . . . 805 HIS HB2 . 16162 1 381 . 1 1 55 55 HIS HB3 H 1 3.201 0.000 . 2 . . . . 805 HIS HB3 . 16162 1 382 . 1 1 55 55 HIS N N 15 119.238 0.044 . 1 . . . . 805 HIS N . 16162 1 383 . 1 1 56 56 HIS H H 1 8.383 0.009 . 1 . . . . 806 HIS H . 16162 1 384 . 1 1 56 56 HIS HA H 1 4.484 0.000 . 1 . . . . 806 HIS HA . 16162 1 385 . 1 1 56 56 HIS HB2 H 1 3.176 0.000 . 2 . . . . 806 HIS HB2 . 16162 1 386 . 1 1 56 56 HIS HB3 H 1 3.277 0.000 . 2 . . . . 806 HIS HB3 . 16162 1 387 . 1 1 56 56 HIS N N 15 125.759 0.042 . 1 . . . . 806 HIS N . 16162 1 stop_ save_ save_pH_6.1_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode pH_6.1_shifts _Assigned_chem_shift_list.Entry_ID 16162 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH_6.1_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 'These are assignments at physiological pH, transfered from the pH 5.0 assignments by acquiring HSQC spectra at various intermediate pH values and tracking the change in peak position.' _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 1H-15N HSQC' . . . 16162 2 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 LEU H H 1 8.380 0.000 . 1 1 . . . 753 L HN . 16162 2 2 . 1 1 3 3 LEU N N 15 125.084 0.000 . 1 1 . . . 753 L N . 16162 2 3 . 1 1 4 4 LEU H H 1 8.270 0.000 . 1 1 . . . 754 L HN . 16162 2 4 . 1 1 4 4 LEU N N 15 123.955 0.000 . 1 1 . . . 754 L N . 16162 2 5 . 1 1 5 5 MET H H 1 8.274 0.000 . 1 1 . . . 755 M HN . 16162 2 6 . 1 1 5 5 MET N N 15 121.970 0.000 . 1 1 . . . 755 M N . 16162 2 7 . 1 1 6 6 ILE H H 1 8.133 0.000 . 1 1 . . . 756 I HN . 16162 2 8 . 1 1 6 6 ILE N N 15 123.160 0.000 . 1 1 . . . 756 I N . 16162 2 9 . 1 1 7 7 ILE H H 1 8.190 0.000 . 1 1 . . . 757 I HN . 16162 2 10 . 1 1 7 7 ILE N N 15 125.449 0.000 . 1 1 . . . 757 I N . 16162 2 11 . 1 1 8 8 HIS H H 1 8.521 0.000 . 1 1 . . . 758 H HN . 16162 2 12 . 1 1 8 8 HIS N N 15 123.735 0.000 . 1 1 . . . 758 H N . 16162 2 13 . 1 1 9 9 ASP H H 1 8.340 0.000 . 1 1 . . . 759 D HN . 16162 2 14 . 1 1 9 9 ASP N N 15 122.017 0.000 . 1 1 . . . 759 D N . 16162 2 15 . 1 1 10 10 ARG H H 1 8.458 0.000 . 1 1 . . . 760 R HN . 16162 2 16 . 1 1 10 10 ARG N N 15 122.394 0.000 . 1 1 . . . 760 R N . 16162 2 17 . 1 1 11 11 ARG H H 1 8.418 0.000 . 1 1 . . . 761 R HN . 16162 2 18 . 1 1 11 11 ARG N N 15 121.753 0.000 . 1 1 . . . 761 R N . 16162 2 19 . 1 1 12 12 GLU H H 1 8.350 0.000 . 1 1 . . . 762 E HN . 16162 2 20 . 1 1 12 12 GLU N N 15 120.915 0.000 . 1 1 . . . 762 E N . 16162 2 21 . 1 1 13 13 PHE H H 1 8.099 0.000 . 1 1 . . . 763 F HN . 16162 2 22 . 1 1 13 13 PHE N N 15 120.317 0.000 . 1 1 . . . 763 F N . 16162 2 23 . 1 1 14 14 ALA H H 1 8.130 0.000 . 1 1 . . . 764 A HN . 16162 2 24 . 1 1 14 14 ALA N N 15 124.302 0.000 . 1 1 . . . 764 A N . 16162 2 25 . 1 1 15 15 LYS H H 1 8.020 0.000 . 1 1 . . . 765 K HN . 16162 2 26 . 1 1 15 15 LYS N N 15 119.768 0.000 . 1 1 . . . 765 K N . 16162 2 27 . 1 1 16 16 PHE H H 1 8.062 0.000 . 1 1 . . . 766 F HN . 16162 2 28 . 1 1 16 16 PHE N N 15 120.112 0.000 . 1 1 . . . 766 F N . 16162 2 29 . 1 1 17 17 GLU H H 1 8.197 0.000 . 1 1 . . . 767 E HN . 16162 2 30 . 1 1 17 17 GLU N N 15 122.023 0.000 . 1 1 . . . 767 E N . 16162 2 31 . 1 1 18 18 LYS H H 1 8.178 0.000 . 1 1 . . . 768 K HN . 16162 2 32 . 1 1 18 18 LYS N N 15 121.633 0.000 . 1 1 . . . 768 K N . 16162 2 33 . 1 1 19 19 GLU H H 1 8.364 0.000 . 1 1 . . . 769 E HN . 16162 2 34 . 1 1 19 19 GLU N N 15 120.547 0.000 . 1 1 . . . 769 E N . 16162 2 35 . 1 1 20 20 LYS H H 1 8.103 0.000 . 1 1 . . . 770 K HN . 16162 2 36 . 1 1 20 20 LYS N N 15 121.073 0.000 . 1 1 . . . 770 K N . 16162 2 37 . 1 1 21 21 MET H H 1 8.164 0.000 . 1 1 . . . 771 M HN . 16162 2 38 . 1 1 21 21 MET N N 15 120.323 0.000 . 1 1 . . . 771 M N . 16162 2 39 . 1 1 22 22 ASN H H 1 8.285 0.000 . 1 1 . . . 772 N HN . 16162 2 40 . 1 1 22 22 ASN HD21 H 1 7.580 0.000 . 2 1 . . . 772 N HD21 . 16162 2 41 . 1 1 22 22 ASN HD22 H 1 6.893 0.000 . 2 1 . . . 772 N HD22 . 16162 2 42 . 1 1 22 22 ASN N N 15 119.499 0.000 . 1 1 . . . 772 N N . 16162 2 43 . 1 1 22 22 ASN ND2 N 15 112.905 0.001 . 1 2 . . . 772 N ND2 . 16162 2 44 . 1 1 23 23 ALA H H 1 8.116 0.000 . 1 1 . . . 773 A HN . 16162 2 45 . 1 1 23 23 ALA N N 15 124.262 0.000 . 1 1 . . . 773 A N . 16162 2 46 . 1 1 24 24 LYS H H 1 8.097 0.000 . 1 1 . . . 774 K HN . 16162 2 47 . 1 1 24 24 LYS N N 15 119.678 0.000 . 1 1 . . . 774 K N . 16162 2 48 . 1 1 25 25 TRP H H 1 7.954 0.000 . 1 1 . . . 775 W HN . 16162 2 49 . 1 1 25 25 TRP HE1 H 1 10.131 0.000 . 1 1 . . . 775 W HE1 . 16162 2 50 . 1 1 25 25 TRP N N 15 121.261 0.000 . 1 1 . . . 775 W N . 16162 2 51 . 1 1 25 25 TRP NE1 N 15 129.479 0.000 . 1 1 . . . 775 W NE1 . 16162 2 52 . 1 1 26 26 ASP H H 1 8.215 0.000 . 1 1 . . . 776 D HN . 16162 2 53 . 1 1 26 26 ASP N N 15 121.691 0.000 . 1 1 . . . 776 D N . 16162 2 54 . 1 1 27 27 THR H H 1 7.977 0.000 . 1 1 . . . 777 T HN . 16162 2 55 . 1 1 27 27 THR N N 15 113.784 0.000 . 1 1 . . . 777 T N . 16162 2 56 . 1 1 28 28 GLN H H 1 8.325 0.000 . 1 1 . . . 778 Q HN . 16162 2 57 . 1 1 28 28 GLN HE21 H 1 7.561 0.000 . 2 1 . . . 778 Q HE21 . 16162 2 58 . 1 1 28 28 GLN HE22 H 1 6.801 0.000 . 2 1 . . . 778 Q HE22 . 16162 2 59 . 1 1 28 28 GLN N N 15 121.792 0.000 . 1 1 . . . 778 Q N . 16162 2 60 . 1 1 28 28 GLN NE2 N 15 112.708 0.004 . 1 2 . . . 778 Q NE2 . 16162 2 61 . 1 1 29 29 GLU H H 1 8.320 0.000 . 1 1 . . . 779 E HN . 16162 2 62 . 1 1 29 29 GLU N N 15 121.308 0.000 . 1 1 . . . 779 E N . 16162 2 63 . 1 1 30 30 ASN H H 1 8.384 0.000 . 1 1 . . . 780 N HN . 16162 2 64 . 1 1 30 30 ASN HD21 H 1 7.641 0.000 . 2 1 . . . 780 N HD21 . 16162 2 65 . 1 1 30 30 ASN HD22 H 1 6.894 0.000 . 2 1 . . . 780 N HD22 . 16162 2 66 . 1 1 30 30 ASN N N 15 120.818 0.000 . 1 1 . . . 780 N N . 16162 2 67 . 1 1 30 30 ASN ND2 N 15 113.281 0.002 . 1 2 . . . 780 N ND2 . 16162 2 68 . 1 1 32 32 ILE H H 1 8.011 0.000 . 1 1 . . . 782 I HN . 16162 2 69 . 1 1 32 32 ILE N N 15 119.405 0.000 . 1 1 . . . 782 I N . 16162 2 70 . 1 1 33 33 TYR H H 1 7.960 0.000 . 1 1 . . . 783 Y HN . 16162 2 71 . 1 1 33 33 TYR N N 15 123.116 0.000 . 1 1 . . . 783 Y N . 16162 2 72 . 1 1 34 34 LYS H H 1 7.972 0.000 . 1 1 . . . 784 K HN . 16162 2 73 . 1 1 34 34 LYS N N 15 123.544 0.000 . 1 1 . . . 784 K N . 16162 2 74 . 1 1 35 35 SER H H 1 8.222 0.000 . 1 1 . . . 785 S HN . 16162 2 75 . 1 1 35 35 SER N N 15 118.638 0.000 . 1 1 . . . 785 S N . 16162 2 76 . 1 1 37 37 ILE H H 1 8.060 0.000 . 1 1 . . . 787 I HN . 16162 2 77 . 1 1 37 37 ILE N N 15 120.087 0.000 . 1 1 . . . 787 I N . 16162 2 78 . 1 1 38 38 ASN H H 1 8.347 0.000 . 1 1 . . . 788 N HN . 16162 2 79 . 1 1 38 38 ASN HD21 H 1 7.577 0.000 . 2 1 . . . 788 N HD21 . 16162 2 80 . 1 1 38 38 ASN HD22 H 1 6.895 0.000 . 2 1 . . . 788 N HD22 . 16162 2 81 . 1 1 38 38 ASN N N 15 121.962 0.000 . 1 1 . . . 788 N N . 16162 2 82 . 1 1 38 38 ASN ND2 N 15 112.870 0.003 . 1 2 . . . 788 N ND2 . 16162 2 83 . 1 1 39 39 ASN H H 1 8.259 0.000 . 1 1 . . . 789 N HN . 16162 2 84 . 1 1 39 39 ASN HD21 H 1 7.477 0.000 . 2 1 . . . 789 N HD21 . 16162 2 85 . 1 1 39 39 ASN HD22 H 1 6.821 0.000 . 2 1 . . . 789 N HD22 . 16162 2 86 . 1 1 39 39 ASN N N 15 119.668 0.000 . 1 1 . . . 789 N N . 16162 2 87 . 1 1 39 39 ASN ND2 N 15 112.447 0.000 . 1 2 . . . 789 N ND2 . 16162 2 88 . 1 1 40 40 PHE H H 1 8.065 0.000 . 1 1 . . . 790 F HN . 16162 2 89 . 1 1 40 40 PHE N N 15 120.145 0.000 . 1 1 . . . 790 F N . 16162 2 90 . 1 1 41 41 LYS H H 1 8.045 0.000 . 1 1 . . . 791 K HN . 16162 2 91 . 1 1 41 41 LYS N N 15 122.070 0.000 . 1 1 . . . 791 K N . 16162 2 92 . 1 1 42 42 ASN H H 1 8.209 0.000 . 1 1 . . . 792 N HN . 16162 2 93 . 1 1 42 42 ASN HD21 H 1 7.682 0.000 . 2 1 . . . 792 N HD21 . 16162 2 94 . 1 1 42 42 ASN HD22 H 1 7.039 0.000 . 2 1 . . . 792 N HD22 . 16162 2 95 . 1 1 42 42 ASN N N 15 120.701 0.000 . 1 1 . . . 792 N N . 16162 2 96 . 1 1 42 42 ASN ND2 N 15 113.227 0.001 . 1 2 . . . 792 N ND2 . 16162 2 97 . 1 1 44 44 ASN H H 1 8.357 0.000 . 1 1 . . . 794 N HN . 16162 2 98 . 1 1 44 44 ASN HD21 H 1 7.591 0.000 . 2 1 . . . 794 N HD21 . 16162 2 99 . 1 1 44 44 ASN HD22 H 1 6.950 0.000 . 2 1 . . . 794 N HD22 . 16162 2 100 . 1 1 44 44 ASN N N 15 117.358 0.000 . 1 1 . . . 794 N N . 16162 2 101 . 1 1 44 44 ASN ND2 N 15 113.414 0.002 . 1 2 . . . 794 N ND2 . 16162 2 102 . 1 1 45 45 TYR H H 1 7.922 0.000 . 1 1 . . . 795 Y HN . 16162 2 103 . 1 1 45 45 TYR N N 15 120.898 0.000 . 1 1 . . . 795 Y N . 16162 2 104 . 1 1 46 46 GLY H H 1 8.290 0.000 . 1 1 . . . 796 G HN . 16162 2 105 . 1 1 46 46 GLY N N 15 110.817 0.000 . 1 1 . . . 796 G N . 16162 2 106 . 1 1 47 47 ARG H H 1 7.987 0.000 . 1 1 . . . 797 R HN . 16162 2 107 . 1 1 47 47 ARG N N 15 120.711 0.000 . 1 1 . . . 797 R N . 16162 2 108 . 1 1 48 48 LYS H H 1 8.359 0.000 . 1 1 . . . 798 K HN . 16162 2 109 . 1 1 48 48 LYS N N 15 122.905 0.000 . 1 1 . . . 798 K N . 16162 2 110 . 1 1 49 49 ALA H H 1 8.293 0.000 . 1 1 . . . 799 A HN . 16162 2 111 . 1 1 49 49 ALA N N 15 125.359 0.000 . 1 1 . . . 799 A N . 16162 2 112 . 1 1 50 50 GLY H H 1 8.348 0.000 . 1 1 . . . 800 G HN . 16162 2 113 . 1 1 50 50 GLY N N 15 108.338 0.000 . 1 1 . . . 800 G N . 16162 2 114 . 1 1 51 51 LEU H H 1 8.168 0.000 . 1 1 . . . 801 L HN . 16162 2 115 . 1 1 51 51 LEU N N 15 121.896 0.000 . 1 1 . . . 801 L N . 16162 2 116 . 1 1 52 52 GLY H H 1 8.589 0.000 . 1 1 . . . 802 G HN . 16162 2 117 . 1 1 52 52 GLY N N 15 110.248 0.000 . 1 1 . . . 802 G N . 16162 2 118 . 1 1 53 53 SER H H 1 8.193 0.000 . 1 1 . . . 803 S HN . 16162 2 119 . 1 1 53 53 SER N N 15 115.609 0.000 . 1 1 . . . 803 S N . 16162 2 120 . 1 1 54 54 GLU H H 1 8.572 0.000 . 1 1 . . . 804 E HN . 16162 2 121 . 1 1 54 54 GLU N N 15 122.555 0.000 . 1 1 . . . 804 E N . 16162 2 122 . 1 1 56 56 HIS H H 1 8.241 0.000 . 1 1 . . . 806 H HN . 16162 2 123 . 1 1 56 56 HIS N N 15 125.493 0.000 . 1 1 . . . 806 H N . 16162 2 stop_ save_