data_15552 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15552 _Entry.Title ; Beta3 Integrin Cytoplasmic Tail 1H and 15N Chemical Shift Assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-11-09 _Entry.Accession_date 2007-11-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Full 1H and 15N chemical shift assignments at pH 4.0 and backbone 1H and 15N chemical shift assignments at pH 6.1 for the cytoplasmic tail of the beta3 integrin.' _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. . 15552 2 Kate Wegener . L. . 15552 3 Iain Campbell . D. . 15552 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 15552 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 104 15552 '1H chemical shifts' 356 15552 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 . . 2008-07-07 2007-11-09 update BMRB 'complete entry citation' 15552 1 . . 2008-01-09 2007-11-09 original author 'original release' 15552 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15552 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18156175 _Citation.Full_citation . _Citation.Title 'An integrin phosphorylation switch: the effect of beta3 integrin tail phosphorylation on DOK1 and talin binding' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 283 _Citation.Journal_issue 9 _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 5420 _Citation.Page_last 5426 _Citation.Year 2008 _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 Camilla Oxley . L. . 15552 1 2 Nicholas Anthis . J. . 15552 1 3 Edward Lowe . D. . 15552 1 4 Ioannis Vakonakis . . . 15552 1 5 Iain Campbell . D. . 15552 1 6 Kate Wegener . L. . 15552 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cell adhesion' 15552 1 'cell migration' 15552 1 Dok1 15552 1 integrin 15552 1 'integrin activation' 15552 1 'integrin cytoplasmic tail' 15552 1 talin 15552 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15552 _Assembly.ID 1 _Assembly.Name 'beta3 integrin' _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 5730 _Assembly.Enzyme_commission_number . _Assembly.Details 'This is the cytoplasmic tail of the human beta3 integrin.' _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 'beta3 integrin' 1 $beta3_integrin A . yes native no no . . . 15552 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1M8O . . 'solution NMR' . . 'One of the molecules in this structure is the same as the molecule assigned here.' 15552 1 yes PDB 1S4X . . 'solution NMR' . . 'The molecule in this structure is the same as the one assigned here.' 15552 1 yes PDB 2H7D . . 'solution NMR' . . 'One of the molecules in this structure is a chimera consisting of part of the molecule assigned here.' 15552 1 yes PDB 2H7E . . 'solution NMR' . . 'One of the molecules in this structure is a chimera consisting of part of the molecule assigned here.' 15552 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'cell adhesion' 15552 1 'cell migration' 15552 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta3_integrin _Entity.Sf_category entity _Entity.Sf_framecode beta3_integrin _Entity.Entry_ID 15552 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name beta3_integrin _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 ; GPKLLITIHDRKEFAKFEEE RARAKWDTANNPLYKEATST FTNITYRGT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This is the cytoplasmic tail of the human beta3 integrin. The first two residues (GP) are an artifact of 3C protease cleavage.' _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 49 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'cytoplasmic tail' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5730 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 17930 . entity . . . . . 95.92 67 97.87 97.87 3.12e-23 . . . . 15552 1 2 no BMRB 17932 . monophosphorylated_(747pY)_beta3_integrin . . . . . 95.92 67 97.87 97.87 3.12e-23 . . . . 15552 1 3 no PDB 1KUP . "Solution Structure Of The Membrane Proximal Regions Of Alpha-Iib And Beta-3 Integrins" . . . . . 51.02 25 100.00 100.00 1.82e-07 . . . . 15552 1 4 no PDB 1KUZ . "Solution Structure Of The Membrane Proximal Regions Of Alpha-Iib And Beta-3 Integrins" . . . . . 51.02 25 100.00 100.00 1.82e-07 . . . . 15552 1 5 no PDB 1M8O . "Platelet Integrin Alfaiib-Beta3 Cytoplasmic Domain" . . . . . 95.92 47 100.00 100.00 1.81e-24 . . . . 15552 1 6 no PDB 1S4X . "Nmr Structure Of The Integrin B3 Cytoplasmic Domain In Dpc Micelles" . . . . . 95.92 67 100.00 100.00 2.11e-24 . . . . 15552 1 7 no PDB 2KNC . "Platelet Integrin Alfaiib-Beta3 Transmembrane-Cytoplasmic Heterocomplex" . . . . . 95.92 79 100.00 100.00 1.36e-24 . . . . 15552 1 8 no PDB 2KV9 . "Integrin Beta3 Subunit In A Disulfide Linked Alphaiib-Beta3 Cytosolic Domain" . . . . . 95.92 75 100.00 100.00 2.86e-24 . . . . 15552 1 9 no PDB 2LJD . "Monophosphorylated (747py) Beta3 Integrin Cytoplasmic Tail Under Membrane Mimetic Conditions" . . . . . 95.92 67 97.87 97.87 3.12e-23 . . . . 15552 1 10 no PDB 2LJF . "Monophosphorylated (747py) Beta3 Integrin Cytoplasmic Tail Under Aqueous Conditions" . . . . . 95.92 67 97.87 97.87 3.12e-23 . . . . 15552 1 11 no PDB 2MTP . "The Structure Of Filamin Repeat 21 Bound To Integrin" . . . . . 89.80 47 100.00 100.00 2.32e-22 . . . . 15552 1 12 no DBJ BAE34283 . "unnamed protein product [Mus musculus]" . . . . . 95.92 787 100.00 100.00 6.01e-24 . . . . 15552 1 13 no DBJ BAG62151 . "unnamed protein product [Homo sapiens]" . . . . . 53.06 751 100.00 100.00 2.53e-08 . . . . 15552 1 14 no DBJ BAJ17755 . "integrin, beta 3 [synthetic construct]" . . . . . 95.92 788 100.00 100.00 6.02e-24 . . . . 15552 1 15 no EMBL CAD29521 . "integrin beta3 subunit [Rattus norvegicus]" . . . . . 95.92 787 100.00 100.00 6.01e-24 . . . . 15552 1 16 no GB AAA35927 . "plate glycoprotein IIIa (GPIIIa) [Homo sapiens]" . . . . . 95.92 788 100.00 100.00 6.02e-24 . . . . 15552 1 17 no GB AAA52589 . "glycoprotein IIIa precursor [Homo sapiens]" . . . . . 95.92 788 100.00 100.00 6.02e-24 . . . . 15552 1 18 no GB AAA52600 . "platelet glycoprotein IIIa, partial [Homo sapiens]" . . . . . 95.92 761 100.00 100.00 5.71e-24 . . . . 15552 1 19 no GB AAA60122 . "glycoprotein IIIa [Homo sapiens]" . . . . . 95.92 788 100.00 100.00 6.02e-24 . . . . 15552 1 20 no GB AAA67537 . "glycoprotein IIIa, partial [Homo sapiens]" . . . . . 95.92 762 100.00 100.00 5.73e-24 . . . . 15552 1 21 no REF NP_000203 . "integrin beta-3 precursor [Homo sapiens]" . . . . . 95.92 788 100.00 100.00 6.02e-24 . . . . 15552 1 22 no REF NP_001003162 . "integrin beta-3 precursor [Canis lupus familiaris]" . . . . . 95.92 784 100.00 100.00 5.98e-24 . . . . 15552 1 23 no REF NP_001075271 . "integrin beta-3 precursor [Equus caballus]" . . . . . 95.92 784 100.00 100.00 5.98e-24 . . . . 15552 1 24 no REF NP_001075535 . "integrin beta-3 precursor [Oryctolagus cuniculus]" . . . . . 95.92 788 100.00 100.00 6.02e-24 . . . . 15552 1 25 no REF NP_001193419 . "integrin beta-3 precursor [Bos taurus]" . . . . . 95.92 784 100.00 100.00 5.98e-24 . . . . 15552 1 26 no SP O54890 . "RecName: Full=Integrin beta-3; AltName: Full=Platelet membrane glycoprotein IIIa; Short=GPIIIa; AltName: CD_antigen=CD61; Flags" . . . . . 95.92 787 100.00 100.00 6.01e-24 . . . . 15552 1 27 no SP P05106 . "RecName: Full=Integrin beta-3; AltName: Full=Platelet membrane glycoprotein IIIa; Short=GPIIIa; AltName: CD_antigen=CD61; Flags" . . . . . 95.92 788 100.00 100.00 6.02e-24 . . . . 15552 1 28 no TPG DAA18403 . "TPA: integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) [Bos taurus]" . . . . . 95.92 784 100.00 100.00 5.98e-24 . . . . 15552 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cell adhesion' 15552 1 'cell migration' 15552 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 . GLY . 15552 1 2 . PRO . 15552 1 3 . LYS . 15552 1 4 . LEU . 15552 1 5 . LEU . 15552 1 6 . ILE . 15552 1 7 . THR . 15552 1 8 . ILE . 15552 1 9 . HIS . 15552 1 10 . ASP . 15552 1 11 . ARG . 15552 1 12 . LYS . 15552 1 13 . GLU . 15552 1 14 . PHE . 15552 1 15 . ALA . 15552 1 16 . LYS . 15552 1 17 . PHE . 15552 1 18 . GLU . 15552 1 19 . GLU . 15552 1 20 . GLU . 15552 1 21 . ARG . 15552 1 22 . ALA . 15552 1 23 . ARG . 15552 1 24 . ALA . 15552 1 25 . LYS . 15552 1 26 . TRP . 15552 1 27 . ASP . 15552 1 28 . THR . 15552 1 29 . ALA . 15552 1 30 . ASN . 15552 1 31 . ASN . 15552 1 32 . PRO . 15552 1 33 . LEU . 15552 1 34 . TYR . 15552 1 35 . LYS . 15552 1 36 . GLU . 15552 1 37 . ALA . 15552 1 38 . THR . 15552 1 39 . SER . 15552 1 40 . THR . 15552 1 41 . PHE . 15552 1 42 . THR . 15552 1 43 . ASN . 15552 1 44 . ILE . 15552 1 45 . THR . 15552 1 46 . TYR . 15552 1 47 . ARG . 15552 1 48 . GLY . 15552 1 49 . THR . 15552 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 . GLY 1 1 15552 1 . PRO 2 2 15552 1 . LYS 3 3 15552 1 . LEU 4 4 15552 1 . LEU 5 5 15552 1 . ILE 6 6 15552 1 . THR 7 7 15552 1 . ILE 8 8 15552 1 . HIS 9 9 15552 1 . ASP 10 10 15552 1 . ARG 11 11 15552 1 . LYS 12 12 15552 1 . GLU 13 13 15552 1 . PHE 14 14 15552 1 . ALA 15 15 15552 1 . LYS 16 16 15552 1 . PHE 17 17 15552 1 . GLU 18 18 15552 1 . GLU 19 19 15552 1 . GLU 20 20 15552 1 . ARG 21 21 15552 1 . ALA 22 22 15552 1 . ARG 23 23 15552 1 . ALA 24 24 15552 1 . LYS 25 25 15552 1 . TRP 26 26 15552 1 . ASP 27 27 15552 1 . THR 28 28 15552 1 . ALA 29 29 15552 1 . ASN 30 30 15552 1 . ASN 31 31 15552 1 . PRO 32 32 15552 1 . LEU 33 33 15552 1 . TYR 34 34 15552 1 . LYS 35 35 15552 1 . GLU 36 36 15552 1 . ALA 37 37 15552 1 . THR 38 38 15552 1 . SER 39 39 15552 1 . THR 40 40 15552 1 . PHE 41 41 15552 1 . THR 42 42 15552 1 . ASN 43 43 15552 1 . ILE 44 44 15552 1 . THR 45 45 15552 1 . TYR 46 46 15552 1 . ARG 47 47 15552 1 . GLY 48 48 15552 1 . THR 49 49 15552 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 15552 _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 $beta3_integrin . 9606 organism . 'Homo sapiens' . . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15552 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 15552 _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 $beta3_integrin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pET16b (modified)' . . . . . . 15552 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_pH_4.0sample _Sample.Sf_category sample _Sample.Sf_framecode pH_4.0sample _Sample.Entry_ID 15552 _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 'beta3 integrin' [U-15N] . . 1 $beta3_integrin . . 1 . . mM . . . . 15552 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 15552 1 3 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 15552 1 4 'acetic acid' 'natural abundance' . . . . . . 20 . . mM . . . . 15552 1 5 D2O . . . . . . . 5 . . % . . . . 15552 1 6 H20 'natural abundance' . . . . . . 95 . . % . . . . 15552 1 stop_ save_ save_pH_6.1sample _Sample.Sf_category sample _Sample.Sf_framecode pH_6.1sample _Sample.Entry_ID 15552 _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 'beta3 integrin' [U-15N] . . 1 $beta3_integrin . . 50 . . uM . . . . 15552 2 2 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 15552 2 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 15552 2 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 15552 2 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15552 2 6 D2O . . . . . . . 5 . . % . . . . 15552 2 7 H20 'natural abundance' . . . . . . 95 . . % . . . . 15552 2 stop_ save_ ####################### # Sample conditions # ####################### save_pH_4.0 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_4.0 _Sample_condition_list.Entry_ID 15552 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4 . pH 15552 1 pressure 1 . atm 15552 1 temperature 298 . K 15552 1 stop_ save_ save_pH_6.1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_6.1 _Sample_condition_list.Entry_ID 15552 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.1 . pH 15552 2 pressure 1 . atm 15552 2 temperature 298 . K 15552 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15552 _Software.ID 1 _Software.Name SPARKY _Software.Version 'Version 3.111' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15552 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15552 1 'data analysis' 15552 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15552 _Software.ID 2 _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' . . 15552 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15552 2 stop_ save_ save_Omega_Spectrometer_Operating_Software _Software.Sf_category software _Software.Sf_framecode Omega_Spectrometer_Operating_Software _Software.Entry_ID 15552 _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 . . 15552 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15552 3 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 15552 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Oxford Instruments magnet, home-built consoles controlled by GE Omega software & computers' _NMR_spectrometer.Manufacturer home-built _NMR_spectrometer.Model n/a _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15552 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Oxford Instruments magnet, home-built consoles controlled by GE Omega software & computers' _NMR_spectrometer.Manufacturer home-built _NMR_spectrometer.Model n/a _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 15552 _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 '500 MHz Spectrometer' home-built n/a . 500 'Oxford Instruments magnet, home-built consoles controlled by GE Omega software & computers' . . 15552 1 2 '600 MHz Spectrometer' home-built n/a . 600 'Oxford Instruments magnet, home-built consoles controlled by GE Omega software & computers' . . 15552 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 15552 _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_4.0sample isotropic . . 1 $pH_4.0 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15552 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $pH_4.0sample isotropic . . 1 $pH_4.0 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15552 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $pH_4.0sample isotropic . . 1 $pH_4.0 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15552 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $pH_6.1sample isotropic . . 2 $pH_6.1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15552 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 15552 _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 . . . . . . . . . 15552 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15552 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_1H_15N_assignments_pH_4.0 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 1H_15N_assignments_pH_4.0 _Assigned_chem_shift_list.Entry_ID 15552 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH_4.0 _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 'Assignments for all observed 1H and 15N resonances at pH 4.0' _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' . . . 15552 1 2 '3D 1H-15N NOESY' . . . 15552 1 3 '3D 1H-15N TOCSY' . . . 15552 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 15552 1 2 $NMRPipe . . 15552 1 3 $Omega_Spectrometer_Operating_Software . . 15552 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 LYS H H 1 8.461 0.002 . 1 . . . . 716 K HN . 15552 1 2 . 1 1 3 3 LYS HA H 1 4.294 0.003 . 1 . . . . 716 K HA . 15552 1 3 . 1 1 3 3 LYS HB2 H 1 1.769 0.004 . 2 . . . . 716 K QB . 15552 1 4 . 1 1 3 3 LYS HB3 H 1 1.769 0.004 . 2 . . . . 716 K QB . 15552 1 5 . 1 1 3 3 LYS HG2 H 1 1.483 0.000 . 2 . . . . 716 K HG2 . 15552 1 6 . 1 1 3 3 LYS HG3 H 1 1.430 0.000 . 2 . . . . 716 K HG3 . 15552 1 7 . 1 1 3 3 LYS N N 15 122.187 0.003 . 1 . . . . 716 K N . 15552 1 8 . 1 1 4 4 LEU H H 1 8.254 0.002 . 1 . . . . 717 L HN . 15552 1 9 . 1 1 4 4 LEU HA H 1 4.385 0.000 . 1 . . . . 717 L HA . 15552 1 10 . 1 1 4 4 LEU HB2 H 1 1.586 0.000 . 2 . . . . 717 L QB . 15552 1 11 . 1 1 4 4 LEU HB3 H 1 1.586 0.000 . 2 . . . . 717 L QB . 15552 1 12 . 1 1 4 4 LEU HD11 H 1 0.884 0.000 . 2 . . . . 717 L QQD . 15552 1 13 . 1 1 4 4 LEU HD12 H 1 0.884 0.000 . 2 . . . . 717 L QQD . 15552 1 14 . 1 1 4 4 LEU HD13 H 1 0.884 0.000 . 2 . . . . 717 L QQD . 15552 1 15 . 1 1 4 4 LEU HD21 H 1 0.884 0.000 . 2 . . . . 717 L QQD . 15552 1 16 . 1 1 4 4 LEU HD22 H 1 0.884 0.000 . 2 . . . . 717 L QQD . 15552 1 17 . 1 1 4 4 LEU HD23 H 1 0.884 0.000 . 2 . . . . 717 L QQD . 15552 1 18 . 1 1 4 4 LEU N N 15 124.460 0.002 . 1 . . . . 717 L N . 15552 1 19 . 1 1 5 5 LEU H H 1 8.290 0.000 . 1 . . . . 718 L HN . 15552 1 20 . 1 1 5 5 LEU HA H 1 4.384 0.015 . 1 . . . . 718 L HA . 15552 1 21 . 1 1 5 5 LEU HB2 H 1 1.572 0.006 . 2 . . . . 718 L QB . 15552 1 22 . 1 1 5 5 LEU HB3 H 1 1.572 0.006 . 2 . . . . 718 L QB . 15552 1 23 . 1 1 5 5 LEU HD11 H 1 0.869 0.000 . 2 . . . . 718 L QQD . 15552 1 24 . 1 1 5 5 LEU HD12 H 1 0.869 0.000 . 2 . . . . 718 L QQD . 15552 1 25 . 1 1 5 5 LEU HD13 H 1 0.869 0.000 . 2 . . . . 718 L QQD . 15552 1 26 . 1 1 5 5 LEU HD21 H 1 0.869 0.000 . 2 . . . . 718 L QQD . 15552 1 27 . 1 1 5 5 LEU HD22 H 1 0.869 0.000 . 2 . . . . 718 L QQD . 15552 1 28 . 1 1 5 5 LEU HD23 H 1 0.869 0.000 . 2 . . . . 718 L QQD . 15552 1 29 . 1 1 5 5 LEU N N 15 124.419 0.000 . 1 . . . . 718 L N . 15552 1 30 . 1 1 6 6 ILE H H 1 8.129 0.001 . 1 . . . . 719 I HN . 15552 1 31 . 1 1 6 6 ILE HA H 1 4.258 0.000 . 1 . . . . 719 I HA . 15552 1 32 . 1 1 6 6 ILE HB H 1 1.848 0.000 . 1 . . . . 719 I HB . 15552 1 33 . 1 1 6 6 ILE HG12 H 1 1.444 0.000 . 2 . . . . 719 I HG12 . 15552 1 34 . 1 1 6 6 ILE HG13 H 1 1.163 0.000 . 1 . . . . 719 I HG13 . 15552 1 35 . 1 1 6 6 ILE HG21 H 1 0.866 0.001 . 1 . . . . 719 I HG2 . 15552 1 36 . 1 1 6 6 ILE HG22 H 1 0.866 0.001 . 1 . . . . 719 I HG2 . 15552 1 37 . 1 1 6 6 ILE HG23 H 1 0.866 0.001 . 1 . . . . 719 I HG2 . 15552 1 38 . 1 1 6 6 ILE N N 15 122.679 0.007 . 1 . . . . 719 I N . 15552 1 39 . 1 1 7 7 THR H H 1 8.309 0.001 . 1 . . . . 720 T HN . 15552 1 40 . 1 1 7 7 THR HA H 1 4.384 0.002 . 1 . . . . 720 T HA . 15552 1 41 . 1 1 7 7 THR HB H 1 4.253 0.000 . 1 . . . . 720 T HB . 15552 1 42 . 1 1 7 7 THR HG21 H 1 1.124 0.000 . 1 . . . . 720 T QG2 . 15552 1 43 . 1 1 7 7 THR HG22 H 1 1.124 0.000 . 1 . . . . 720 T QG2 . 15552 1 44 . 1 1 7 7 THR HG23 H 1 1.124 0.000 . 1 . . . . 720 T QG2 . 15552 1 45 . 1 1 7 7 THR N N 15 118.783 0.006 . 1 . . . . 720 T N . 15552 1 46 . 1 1 8 8 ILE H H 1 8.186 0.002 . 1 . . . . 721 I HN . 15552 1 47 . 1 1 8 8 ILE HA H 1 4.066 0.002 . 1 . . . . 721 I HA . 15552 1 48 . 1 1 8 8 ILE HB H 1 1.803 0.000 . 1 . . . . 721 I HB . 15552 1 49 . 1 1 8 8 ILE HG12 H 1 1.376 0.001 . 2 . . . . 721 I HG12 . 15552 1 50 . 1 1 8 8 ILE HG13 H 1 1.124 0.000 . 2 . . . . 721 I HG13 . 15552 1 51 . 1 1 8 8 ILE HG21 H 1 0.840 0.002 . 1 . . . . 721 I QG2 . 15552 1 52 . 1 1 8 8 ILE HG22 H 1 0.840 0.002 . 1 . . . . 721 I QG2 . 15552 1 53 . 1 1 8 8 ILE HG23 H 1 0.840 0.002 . 1 . . . . 721 I QG2 . 15552 1 54 . 1 1 8 8 ILE N N 15 123.092 0.002 . 1 . . . . 721 I N . 15552 1 55 . 1 1 9 9 HIS H H 1 8.560 0.002 . 1 . . . . 722 H HN . 15552 1 56 . 1 1 9 9 HIS HA H 1 4.663 0.000 . 1 . . . . 722 H HA . 15552 1 57 . 1 1 9 9 HIS HB2 H 1 3.222 0.001 . 2 . . . . 722 H HB2 . 15552 1 58 . 1 1 9 9 HIS HB3 H 1 3.163 0.001 . 2 . . . . 722 H HB3 . 15552 1 59 . 1 1 9 9 HIS N N 15 121.924 0.005 . 1 . . . . 722 H N . 15552 1 60 . 1 1 10 10 ASP H H 1 8.246 0.001 . 1 . . . . 723 D HN . 15552 1 61 . 1 1 10 10 ASP HA H 1 4.639 0.017 . 1 . . . . 723 D HA . 15552 1 62 . 1 1 10 10 ASP HB2 H 1 2.761 0.001 . 2 . . . . 723 D QB . 15552 1 63 . 1 1 10 10 ASP HB3 H 1 2.761 0.001 . 2 . . . . 723 D QB . 15552 1 64 . 1 1 10 10 ASP N N 15 120.959 0.011 . 1 . . . . 723 D N . 15552 1 65 . 1 1 11 11 ARG H H 1 8.404 0.004 . 1 . . . . 724 R HN . 15552 1 66 . 1 1 11 11 ARG HA H 1 4.208 0.002 . 1 . . . . 724 R HA . 15552 1 67 . 1 1 11 11 ARG HB2 H 1 1.913 0.007 . 2 . . . . 724 R HB2 . 15552 1 68 . 1 1 11 11 ARG HB3 H 1 1.816 0.004 . 2 . . . . 724 R HB3 . 15552 1 69 . 1 1 11 11 ARG HD2 H 1 3.181 0.001 . 2 . . . . 724 R QD . 15552 1 70 . 1 1 11 11 ARG HD3 H 1 3.181 0.001 . 2 . . . . 724 R QD . 15552 1 71 . 1 1 11 11 ARG HE H 1 7.214 0.001 . 1 . . . . 724 R HE . 15552 1 72 . 1 1 11 11 ARG HG2 H 1 1.675 0.001 . 2 . . . . 724 R QG . 15552 1 73 . 1 1 11 11 ARG HG3 H 1 1.675 0.001 . 2 . . . . 724 R QG . 15552 1 74 . 1 1 11 11 ARG N N 15 122.131 0.000 . 1 . . . . 724 R N . 15552 1 75 . 1 1 11 11 ARG NE N 15 84.522 0.000 . 1 . . . . 724 R NE . 15552 1 76 . 1 1 12 12 LYS H H 1 8.388 0.000 . 1 . . . . 725 K HN . 15552 1 77 . 1 1 12 12 LYS HA H 1 4.205 0.000 . 1 . . . . 725 K HA . 15552 1 78 . 1 1 12 12 LYS HB2 H 1 1.923 0.000 . 2 . . . . 725 K HB2 . 15552 1 79 . 1 1 12 12 LYS HB3 H 1 1.812 0.005 . 2 . . . . 725 K HB3 . 15552 1 80 . 1 1 12 12 LYS HG2 H 1 1.480 0.000 . 2 . . . . 725 K HG2 . 15552 1 81 . 1 1 12 12 LYS HG3 H 1 1.397 0.000 . 2 . . . . 725 K HG3 . 15552 1 82 . 1 1 12 12 LYS N N 15 121.722 0.028 . 1 . . . . 725 K N . 15552 1 83 . 1 1 13 13 GLU H H 1 8.254 0.002 . 1 . . . . 726 E HN . 15552 1 84 . 1 1 13 13 GLU HA H 1 4.192 0.004 . 1 . . . . 726 E HA . 15552 1 85 . 1 1 13 13 GLU HB2 H 1 1.971 0.004 . 2 . . . . 726 E QB . 15552 1 86 . 1 1 13 13 GLU HB3 H 1 1.971 0.004 . 2 . . . . 726 E QB . 15552 1 87 . 1 1 13 13 GLU HG2 H 1 2.280 0.005 . 2 . . . . 726 E HG2 . 15552 1 88 . 1 1 13 13 GLU HG3 H 1 2.204 0.003 . 2 . . . . 726 E HG3 . 15552 1 89 . 1 1 13 13 GLU N N 15 120.492 0.004 . 1 . . . . 726 E N . 15552 1 90 . 1 1 14 14 PHE H H 1 8.171 0.001 . 1 . . . . 727 F HN . 15552 1 91 . 1 1 14 14 PHE HA H 1 4.507 0.002 . 1 . . . . 727 F HA . 15552 1 92 . 1 1 14 14 PHE HB2 H 1 3.163 0.010 . 2 . . . . 727 F HB2 . 15552 1 93 . 1 1 14 14 PHE HB3 H 1 3.081 0.002 . 2 . . . . 727 F HB3 . 15552 1 94 . 1 1 14 14 PHE HD1 H 1 7.225 0.000 . 3 . . . . 727 F QD . 15552 1 95 . 1 1 14 14 PHE HD2 H 1 7.225 0.000 . 3 . . . . 727 F QD . 15552 1 96 . 1 1 14 14 PHE HE1 H 1 7.329 0.000 . 3 . . . . 727 F QE . 15552 1 97 . 1 1 14 14 PHE HE2 H 1 7.329 0.000 . 3 . . . . 727 F QE . 15552 1 98 . 1 1 14 14 PHE N N 15 120.559 0.008 . 1 . . . . 727 F N . 15552 1 99 . 1 1 15 15 ALA H H 1 8.120 0.002 . 1 . . . . 728 A HN . 15552 1 100 . 1 1 15 15 ALA HA H 1 4.203 0.000 . 1 . . . . 728 A HA . 15552 1 101 . 1 1 15 15 ALA HB1 H 1 1.411 0.000 . 1 . . . . 728 A QB . 15552 1 102 . 1 1 15 15 ALA HB2 H 1 1.411 0.000 . 1 . . . . 728 A QB . 15552 1 103 . 1 1 15 15 ALA HB3 H 1 1.411 0.000 . 1 . . . . 728 A QB . 15552 1 104 . 1 1 15 15 ALA N N 15 123.540 0.003 . 1 . . . . 728 A N . 15552 1 105 . 1 1 16 16 LYS H H 1 7.946 0.003 . 1 . . . . 729 K HN . 15552 1 106 . 1 1 16 16 LYS HA H 1 4.164 0.022 . 1 . . . . 729 K HA . 15552 1 107 . 1 1 16 16 LYS HB2 H 1 1.766 0.001 . 2 . . . . 729 K QB . 15552 1 108 . 1 1 16 16 LYS HB3 H 1 1.766 0.001 . 2 . . . . 729 K QB . 15552 1 109 . 1 1 16 16 LYS HG2 H 1 1.410 0.003 . 2 . . . . 729 K QG . 15552 1 110 . 1 1 16 16 LYS HG3 H 1 1.410 0.003 . 2 . . . . 729 K QG . 15552 1 111 . 1 1 16 16 LYS N N 15 119.392 0.014 . 1 . . . . 729 K N . 15552 1 112 . 1 1 17 17 PHE H H 1 8.044 0.002 . 1 . . . . 730 F HN . 15552 1 113 . 1 1 17 17 PHE HA H 1 4.486 0.006 . 1 . . . . 730 F HA . 15552 1 114 . 1 1 17 17 PHE HB2 H 1 3.135 0.007 . 2 . . . . 730 F QB . 15552 1 115 . 1 1 17 17 PHE HB3 H 1 3.135 0.007 . 2 . . . . 730 F QB . 15552 1 116 . 1 1 17 17 PHE HD1 H 1 7.212 0.001 . 3 . . . . 730 F QD . 15552 1 117 . 1 1 17 17 PHE HD2 H 1 7.212 0.001 . 3 . . . . 730 F QD . 15552 1 118 . 1 1 17 17 PHE HE1 H 1 7.316 0.006 . 3 . . . . 730 F QE . 15552 1 119 . 1 1 17 17 PHE HE2 H 1 7.316 0.006 . 3 . . . . 730 F QE . 15552 1 120 . 1 1 17 17 PHE N N 15 120.319 0.011 . 1 . . . . 730 F N . 15552 1 121 . 1 1 18 18 GLU H H 1 8.224 0.001 . 1 . . . . 731 E HN . 15552 1 122 . 1 1 18 18 GLU HA H 1 4.059 0.002 . 1 . . . . 731 E HA . 15552 1 123 . 1 1 18 18 GLU HB2 H 1 1.970 0.002 . 2 . . . . 731 E QB . 15552 1 124 . 1 1 18 18 GLU HB3 H 1 1.970 0.002 . 2 . . . . 731 E QB . 15552 1 125 . 1 1 18 18 GLU HG2 H 1 2.239 0.004 . 2 . . . . 731 E QG . 15552 1 126 . 1 1 18 18 GLU HG3 H 1 2.239 0.004 . 2 . . . . 731 E QG . 15552 1 127 . 1 1 18 18 GLU N N 15 120.385 0.010 . 1 . . . . 731 E N . 15552 1 128 . 1 1 19 19 GLU H H 1 8.167 0.001 . 1 . . . . 732 E HN . 15552 1 129 . 1 1 19 19 GLU HA H 1 4.158 0.000 . 1 . . . . 732 E HA . 15552 1 130 . 1 1 19 19 GLU HB2 H 1 2.083 0.000 . 2 . . . . 732 E QB . 15552 1 131 . 1 1 19 19 GLU HB3 H 1 2.083 0.000 . 2 . . . . 732 E QB . 15552 1 132 . 1 1 19 19 GLU HG2 H 1 2.416 0.000 . 2 . . . . 732 E QG . 15552 1 133 . 1 1 19 19 GLU HG3 H 1 2.416 0.000 . 2 . . . . 732 E QG . 15552 1 134 . 1 1 19 19 GLU N N 15 120.862 0.000 . 1 . . . . 732 E N . 15552 1 135 . 1 1 20 20 GLU H H 1 8.202 0.002 . 1 . . . . 733 E HN . 15552 1 136 . 1 1 20 20 GLU HA H 1 4.143 0.000 . 1 . . . . 733 E HA . 15552 1 137 . 1 1 20 20 GLU HB2 H 1 2.068 0.003 . 2 . . . . 733 E QB . 15552 1 138 . 1 1 20 20 GLU HB3 H 1 2.068 0.003 . 2 . . . . 733 E QB . 15552 1 139 . 1 1 20 20 GLU HG2 H 1 2.444 0.003 . 2 . . . . 733 E HG2 . 15552 1 140 . 1 1 20 20 GLU HG3 H 1 2.384 0.004 . 2 . . . . 733 E HG3 . 15552 1 141 . 1 1 20 20 GLU N N 15 120.265 0.037 . 1 . . . . 733 E N . 15552 1 142 . 1 1 21 21 ARG H H 1 8.073 0.001 . 1 . . . . 734 R HN . 15552 1 143 . 1 1 21 21 ARG HA H 1 4.121 0.004 . 1 . . . . 734 R HA . 15552 1 144 . 1 1 21 21 ARG HB2 H 1 1.774 0.007 . 2 . . . . 734 R HB2 . 15552 1 145 . 1 1 21 21 ARG HB3 H 1 1.705 0.002 . 2 . . . . 734 R HB3 . 15552 1 146 . 1 1 21 21 ARG HD2 H 1 3.083 0.002 . 2 . . . . 734 R QD . 15552 1 147 . 1 1 21 21 ARG HD3 H 1 3.083 0.002 . 2 . . . . 734 R QD . 15552 1 148 . 1 1 21 21 ARG HE H 1 7.197 0.001 . 1 . . . . 734 R HE . 15552 1 149 . 1 1 21 21 ARG HG2 H 1 1.550 0.003 . 2 . . . . 734 R QG . 15552 1 150 . 1 1 21 21 ARG HG3 H 1 1.550 0.003 . 2 . . . . 734 R QG . 15552 1 151 . 1 1 21 21 ARG N N 15 120.541 0.012 . 1 . . . . 734 R N . 15552 1 152 . 1 1 21 21 ARG NE N 15 84.682 0.000 . 1 . . . . 734 R NE . 15552 1 153 . 1 1 22 22 ALA H H 1 7.992 0.001 . 1 . . . . 735 A HN . 15552 1 154 . 1 1 22 22 ALA HA H 1 4.214 0.004 . 1 . . . . 735 A HA . 15552 1 155 . 1 1 22 22 ALA HB1 H 1 1.423 0.001 . 1 . . . . 735 A QB . 15552 1 156 . 1 1 22 22 ALA HB2 H 1 1.423 0.001 . 1 . . . . 735 A QB . 15552 1 157 . 1 1 22 22 ALA HB3 H 1 1.423 0.001 . 1 . . . . 735 A QB . 15552 1 158 . 1 1 22 22 ALA N N 15 123.076 0.012 . 1 . . . . 735 A N . 15552 1 159 . 1 1 23 23 ARG H H 1 7.962 0.000 . 1 . . . . 736 R HN . 15552 1 160 . 1 1 23 23 ARG HA H 1 4.144 0.004 . 1 . . . . 736 R HA . 15552 1 161 . 1 1 23 23 ARG HB2 H 1 1.828 0.003 . 2 . . . . 736 R QB . 15552 1 162 . 1 1 23 23 ARG HB3 H 1 1.828 0.003 . 2 . . . . 736 R QB . 15552 1 163 . 1 1 23 23 ARG HD2 H 1 3.138 0.003 . 2 . . . . 736 R QD . 15552 1 164 . 1 1 23 23 ARG HD3 H 1 3.138 0.003 . 2 . . . . 736 R QD . 15552 1 165 . 1 1 23 23 ARG HE H 1 7.243 0.000 . 1 . . . . 736 R HE . 15552 1 166 . 1 1 23 23 ARG HG2 H 1 1.609 0.002 . 2 . . . . 736 R QG . 15552 1 167 . 1 1 23 23 ARG HG3 H 1 1.609 0.002 . 2 . . . . 736 R QG . 15552 1 168 . 1 1 23 23 ARG N N 15 119.006 0.011 . 1 . . . . 736 R N . 15552 1 169 . 1 1 23 23 ARG NE N 15 84.841 0.000 . 1 . . . . 736 R NE . 15552 1 170 . 1 1 24 24 ALA H H 1 7.985 0.001 . 1 . . . . 737 A HN . 15552 1 171 . 1 1 24 24 ALA HA H 1 4.196 0.000 . 1 . . . . 737 A HA . 15552 1 172 . 1 1 24 24 ALA HB1 H 1 1.284 0.000 . 1 . . . . 737 A QB . 15552 1 173 . 1 1 24 24 ALA HB2 H 1 1.284 0.000 . 1 . . . . 737 A QB . 15552 1 174 . 1 1 24 24 ALA HB3 H 1 1.284 0.000 . 1 . . . . 737 A QB . 15552 1 175 . 1 1 24 24 ALA N N 15 123.501 0.011 . 1 . . . . 737 A N . 15552 1 176 . 1 1 25 25 LYS H H 1 7.971 0.002 . 1 . . . . 738 K HN . 15552 1 177 . 1 1 25 25 LYS HA H 1 4.145 0.001 . 1 . . . . 738 K HA . 15552 1 178 . 1 1 25 25 LYS HB2 H 1 1.693 0.003 . 2 . . . . 738 K QB . 15552 1 179 . 1 1 25 25 LYS HB3 H 1 1.693 0.003 . 2 . . . . 738 K QB . 15552 1 180 . 1 1 25 25 LYS HG2 H 1 1.285 0.001 . 2 . . . . 738 K QG . 15552 1 181 . 1 1 25 25 LYS HG3 H 1 1.285 0.001 . 2 . . . . 738 K QG . 15552 1 182 . 1 1 25 25 LYS N N 15 119.074 0.016 . 1 . . . . 738 K N . 15552 1 183 . 1 1 26 26 TRP H H 1 7.852 0.001 . 1 . . . . 739 W HN . 15552 1 184 . 1 1 26 26 TRP HA H 1 4.680 0.004 . 1 . . . . 739 W HA . 15552 1 185 . 1 1 26 26 TRP HB2 H 1 3.309 0.002 . 2 . . . . 739 W HB2 . 15552 1 186 . 1 1 26 26 TRP HB3 H 1 3.254 0.007 . 2 . . . . 739 W HB3 . 15552 1 187 . 1 1 26 26 TRP HD1 H 1 7.220 0.004 . 1 . . . . 739 W HD1 . 15552 1 188 . 1 1 26 26 TRP HE1 H 1 10.129 0.001 . 1 . . . . 739 W HE1 . 15552 1 189 . 1 1 26 26 TRP HZ2 H 1 7.460 0.000 . 1 . . . . 739 W HZ2 . 15552 1 190 . 1 1 26 26 TRP N N 15 120.214 0.007 . 1 . . . . 739 W N . 15552 1 191 . 1 1 26 26 TRP NE1 N 15 129.424 0.005 . 1 . . . . 739 W NE1 . 15552 1 192 . 1 1 27 27 ASP H H 1 8.188 0.001 . 1 . . . . 740 D HN . 15552 1 193 . 1 1 27 27 ASP HA H 1 4.656 0.012 . 1 . . . . 740 D HA . 15552 1 194 . 1 1 27 27 ASP HB2 H 1 2.670 0.003 . 2 . . . . 740 D HB2 . 15552 1 195 . 1 1 27 27 ASP HB3 H 1 2.575 0.003 . 2 . . . . 740 D HB3 . 15552 1 196 . 1 1 27 27 ASP N N 15 121.157 0.040 . 1 . . . . 740 D N . 15552 1 197 . 1 1 28 28 THR H H 1 7.973 0.001 . 1 . . . . 741 T HN . 15552 1 198 . 1 1 28 28 THR HA H 1 4.242 0.000 . 1 . . . . 741 T HA . 15552 1 199 . 1 1 28 28 THR HB H 1 4.198 0.000 . 1 . . . . 741 T HB . 15552 1 200 . 1 1 28 28 THR HG21 H 1 1.164 0.002 . 1 . . . . 741 T QG2 . 15552 1 201 . 1 1 28 28 THR HG22 H 1 1.164 0.002 . 1 . . . . 741 T QG2 . 15552 1 202 . 1 1 28 28 THR HG23 H 1 1.164 0.002 . 1 . . . . 741 T QG2 . 15552 1 203 . 1 1 28 28 THR N N 15 113.968 0.002 . 1 . . . . 741 T N . 15552 1 204 . 1 1 29 29 ALA H H 1 8.126 0.001 . 1 . . . . 742 A HN . 15552 1 205 . 1 1 29 29 ALA HA H 1 4.220 0.003 . 1 . . . . 742 A HA . 15552 1 206 . 1 1 29 29 ALA HB1 H 1 1.367 0.002 . 1 . . . . 742 A QB . 15552 1 207 . 1 1 29 29 ALA HB2 H 1 1.367 0.002 . 1 . . . . 742 A QB . 15552 1 208 . 1 1 29 29 ALA HB3 H 1 1.367 0.002 . 1 . . . . 742 A QB . 15552 1 209 . 1 1 29 29 ALA N N 15 124.629 0.005 . 1 . . . . 742 A N . 15552 1 210 . 1 1 30 30 ASN H H 1 8.109 0.002 . 1 . . . . 743 N HN . 15552 1 211 . 1 1 30 30 ASN HA H 1 4.653 0.005 . 1 . . . . 743 N HA . 15552 1 212 . 1 1 30 30 ASN HB2 H 1 2.741 0.004 . 2 . . . . 743 N HB2 . 15552 1 213 . 1 1 30 30 ASN HB3 H 1 2.591 0.001 . 2 . . . . 743 N HB3 . 15552 1 214 . 1 1 30 30 ASN HD21 H 1 7.516 0.001 . 2 . . . . 743 N HD21 . 15552 1 215 . 1 1 30 30 ASN HD22 H 1 6.825 0.001 . 2 . . . . 743 N HD22 . 15552 1 216 . 1 1 30 30 ASN N N 15 116.115 0.003 . 1 . . . . 743 N N . 15552 1 217 . 1 1 30 30 ASN ND2 N 15 113.240 0.007 . 1 . . . . 743 N ND2 . 15552 1 218 . 1 1 31 31 ASN H H 1 8.066 0.002 . 1 . . . . 744 N HN . 15552 1 219 . 1 1 31 31 ASN HA H 1 4.915 0.002 . 1 . . . . 744 N HA . 15552 1 220 . 1 1 31 31 ASN HB2 H 1 2.876 0.001 . 2 . . . . 744 N HB2 . 15552 1 221 . 1 1 31 31 ASN HB3 H 1 2.708 0.003 . 2 . . . . 744 N HB3 . 15552 1 222 . 1 1 31 31 ASN HD21 H 1 7.659 0.003 . 2 . . . . 744 N HD21 . 15552 1 223 . 1 1 31 31 ASN HD22 H 1 6.869 0.004 . 2 . . . . 744 N HD22 . 15552 1 224 . 1 1 31 31 ASN N N 15 119.807 0.013 . 1 . . . . 744 N N . 15552 1 225 . 1 1 31 31 ASN ND2 N 15 112.789 0.003 . 1 . . . . 744 N ND2 . 15552 1 226 . 1 1 32 32 PRO HA H 1 4.375 0.004 . 1 . . . . 745 P HA . 15552 1 227 . 1 1 32 32 PRO HB2 H 1 2.270 0.000 . 2 . . . . 745 P QB . 15552 1 228 . 1 1 32 32 PRO HB3 H 1 2.270 0.000 . 2 . . . . 745 P QB . 15552 1 229 . 1 1 32 32 PRO HD2 H 1 3.722 0.000 . 2 . . . . 745 P QD . 15552 1 230 . 1 1 32 32 PRO HD3 H 1 3.722 0.000 . 2 . . . . 745 P QD . 15552 1 231 . 1 1 32 32 PRO HG2 H 1 1.956 0.000 . 2 . . . . 745 P HG2 . 15552 1 232 . 1 1 32 32 PRO HG3 H 1 1.874 0.000 . 2 . . . . 745 P HG3 . 15552 1 233 . 1 1 33 33 LEU H H 1 8.063 0.002 . 1 . . . . 746 L HN . 15552 1 234 . 1 1 33 33 LEU HA H 1 4.199 0.002 . 1 . . . . 746 L HA . 15552 1 235 . 1 1 33 33 LEU HB2 H 1 1.502 0.001 . 2 . . . . 746 L QB . 15552 1 236 . 1 1 33 33 LEU HB3 H 1 1.502 0.001 . 2 . . . . 746 L QB . 15552 1 237 . 1 1 33 33 LEU HD11 H 1 0.875 0.001 . 2 . . . . 746 L QD1 . 15552 1 238 . 1 1 33 33 LEU HD12 H 1 0.875 0.001 . 2 . . . . 746 L QD1 . 15552 1 239 . 1 1 33 33 LEU HD13 H 1 0.875 0.001 . 2 . . . . 746 L QD1 . 15552 1 240 . 1 1 33 33 LEU HD21 H 1 0.813 0.001 . 2 . . . . 746 L QD2 . 15552 1 241 . 1 1 33 33 LEU HD22 H 1 0.813 0.001 . 2 . . . . 746 L QD2 . 15552 1 242 . 1 1 33 33 LEU HD23 H 1 0.813 0.001 . 2 . . . . 746 L QD2 . 15552 1 243 . 1 1 33 33 LEU HG H 1 1.382 0.001 . 1 . . . . 746 L HG . 15552 1 244 . 1 1 33 33 LEU N N 15 119.709 0.017 . 1 . . . . 746 L N . 15552 1 245 . 1 1 34 34 TYR H H 1 7.758 0.034 . 1 . . . . 747 Y HN . 15552 1 246 . 1 1 34 34 TYR HA H 1 4.517 0.000 . 1 . . . . 747 Y HA . 15552 1 247 . 1 1 34 34 TYR HB2 H 1 3.083 0.000 . 2 . . . . 747 Y HB2 . 15552 1 248 . 1 1 34 34 TYR HB3 H 1 2.940 0.002 . 2 . . . . 747 Y HB3 . 15552 1 249 . 1 1 34 34 TYR HD1 H 1 7.058 0.007 . 3 . . . . 747 Y QD . 15552 1 250 . 1 1 34 34 TYR HD2 H 1 7.058 0.007 . 3 . . . . 747 Y QD . 15552 1 251 . 1 1 34 34 TYR N N 15 119.493 0.005 . 1 . . . . 747 Y N . 15552 1 252 . 1 1 35 35 LYS H H 1 7.922 0.004 . 1 . . . . 748 K HN . 15552 1 253 . 1 1 35 35 LYS HA H 1 4.217 0.000 . 1 . . . . 748 K HA . 15552 1 254 . 1 1 35 35 LYS HB2 H 1 1.767 0.002 . 2 . . . . 748 K HB2 . 15552 1 255 . 1 1 35 35 LYS HB3 H 1 1.681 0.001 . 2 . . . . 748 K HB3 . 15552 1 256 . 1 1 35 35 LYS HG2 H 1 1.337 0.007 . 2 . . . . 748 K QG . 15552 1 257 . 1 1 35 35 LYS HG3 H 1 1.337 0.007 . 2 . . . . 748 K QG . 15552 1 258 . 1 1 35 35 LYS N N 15 122.687 0.015 . 1 . . . . 748 K N . 15552 1 259 . 1 1 36 36 GLU H H 1 8.188 0.003 . 1 . . . . 749 E HN . 15552 1 260 . 1 1 36 36 GLU HA H 1 4.223 0.000 . 1 . . . . 749 E HA . 15552 1 261 . 1 1 36 36 GLU HB2 H 1 2.087 0.000 . 2 . . . . 749 E HB2 . 15552 1 262 . 1 1 36 36 GLU HB3 H 1 1.967 0.000 . 2 . . . . 749 E HB3 . 15552 1 263 . 1 1 36 36 GLU HG2 H 1 2.399 0.000 . 2 . . . . 749 E QG . 15552 1 264 . 1 1 36 36 GLU HG3 H 1 2.399 0.000 . 2 . . . . 749 E QG . 15552 1 265 . 1 1 36 36 GLU N N 15 121.292 0.016 . 1 . . . . 749 E N . 15552 1 266 . 1 1 37 37 ALA H H 1 8.318 0.004 . 1 . . . . 750 A HN . 15552 1 267 . 1 1 37 37 ALA HA H 1 4.361 0.000 . 1 . . . . 750 A HA . 15552 1 268 . 1 1 37 37 ALA HB1 H 1 1.418 0.001 . 1 . . . . 750 A QB . 15552 1 269 . 1 1 37 37 ALA HB2 H 1 1.418 0.001 . 1 . . . . 750 A QB . 15552 1 270 . 1 1 37 37 ALA HB3 H 1 1.418 0.001 . 1 . . . . 750 A QB . 15552 1 271 . 1 1 37 37 ALA N N 15 125.130 0.005 . 1 . . . . 750 A N . 15552 1 272 . 1 1 38 38 THR H H 1 8.064 0.005 . 1 . . . . 751 T HN . 15552 1 273 . 1 1 38 38 THR HA H 1 4.345 0.011 . 1 . . . . 751 T HA . 15552 1 274 . 1 1 38 38 THR HB H 1 4.245 0.005 . 1 . . . . 751 T HB . 15552 1 275 . 1 1 38 38 THR HG21 H 1 1.191 0.000 . 1 . . . . 751 T QG2 . 15552 1 276 . 1 1 38 38 THR HG22 H 1 1.191 0.000 . 1 . . . . 751 T QG2 . 15552 1 277 . 1 1 38 38 THR HG23 H 1 1.191 0.000 . 1 . . . . 751 T QG2 . 15552 1 278 . 1 1 38 38 THR N N 15 112.678 0.005 . 1 . . . . 751 T N . 15552 1 279 . 1 1 39 39 SER H H 1 8.253 0.005 . 1 . . . . 752 S HN . 15552 1 280 . 1 1 39 39 SER HA H 1 4.507 0.004 . 1 . . . . 752 S HA . 15552 1 281 . 1 1 39 39 SER HB2 H 1 3.852 0.005 . 2 . . . . 752 S QB . 15552 1 282 . 1 1 39 39 SER HB3 H 1 3.852 0.005 . 2 . . . . 752 S QB . 15552 1 283 . 1 1 39 39 SER N N 15 117.802 0.002 . 1 . . . . 752 S N . 15552 1 284 . 1 1 40 40 THR H H 1 8.074 0.003 . 1 . . . . 753 T HN . 15552 1 285 . 1 1 40 40 THR HA H 1 4.288 0.000 . 1 . . . . 753 T HA . 15552 1 286 . 1 1 40 40 THR HB H 1 4.143 0.001 . 1 . . . . 753 T HB . 15552 1 287 . 1 1 40 40 THR HG21 H 1 1.115 0.001 . 1 . . . . 753 T QG2 . 15552 1 288 . 1 1 40 40 THR HG22 H 1 1.115 0.001 . 1 . . . . 753 T QG2 . 15552 1 289 . 1 1 40 40 THR HG23 H 1 1.115 0.001 . 1 . . . . 753 T QG2 . 15552 1 290 . 1 1 40 40 THR N N 15 115.563 0.009 . 1 . . . . 753 T N . 15552 1 291 . 1 1 41 41 PHE H H 1 8.185 0.006 . 1 . . . . 754 F HN . 15552 1 292 . 1 1 41 41 PHE HA H 1 4.709 0.001 . 1 . . . . 754 F HA . 15552 1 293 . 1 1 41 41 PHE HB2 H 1 3.160 0.002 . 2 . . . . 754 F HB2 . 15552 1 294 . 1 1 41 41 PHE HB3 H 1 3.021 0.005 . 2 . . . . 754 F HB3 . 15552 1 295 . 1 1 41 41 PHE HD1 H 1 7.220 0.007 . 3 . . . . 754 F QD . 15552 1 296 . 1 1 41 41 PHE HD2 H 1 7.220 0.007 . 3 . . . . 754 F QD . 15552 1 297 . 1 1 41 41 PHE N N 15 122.109 0.011 . 1 . . . . 754 F N . 15552 1 298 . 1 1 42 42 THR H H 1 8.017 0.004 . 1 . . . . 755 T HN . 15552 1 299 . 1 1 42 42 THR HA H 1 4.300 0.001 . 1 . . . . 755 T HA . 15552 1 300 . 1 1 42 42 THR HB H 1 4.162 0.004 . 1 . . . . 755 T HB . 15552 1 301 . 1 1 42 42 THR HG21 H 1 1.160 0.001 . 1 . . . . 755 T QG2 . 15552 1 302 . 1 1 42 42 THR HG22 H 1 1.160 0.001 . 1 . . . . 755 T QG2 . 15552 1 303 . 1 1 42 42 THR HG23 H 1 1.160 0.001 . 1 . . . . 755 T QG2 . 15552 1 304 . 1 1 42 42 THR N N 15 115.522 0.003 . 1 . . . . 755 T N . 15552 1 305 . 1 1 43 43 ASN H H 1 8.343 0.003 . 1 . . . . 756 N HN . 15552 1 306 . 1 1 43 43 ASN HA H 1 4.712 0.002 . 1 . . . . 756 N HA . 15552 1 307 . 1 1 43 43 ASN HB2 H 1 2.818 0.002 . 2 . . . . 756 N HB2 . 15552 1 308 . 1 1 43 43 ASN HB3 H 1 2.752 0.008 . 2 . . . . 756 N HB3 . 15552 1 309 . 1 1 43 43 ASN HD21 H 1 7.582 0.000 . 2 . . . . 756 N HD21 . 15552 1 310 . 1 1 43 43 ASN HD22 H 1 6.891 0.002 . 2 . . . . 756 N HD22 . 15552 1 311 . 1 1 43 43 ASN N N 15 121.249 0.004 . 1 . . . . 756 N N . 15552 1 312 . 1 1 43 43 ASN ND2 N 15 112.656 0.013 . 1 . . . . 756 N ND2 . 15552 1 313 . 1 1 44 44 ILE H H 1 8.071 0.001 . 1 . . . . 757 I HN . 15552 1 314 . 1 1 44 44 ILE HA H 1 4.191 0.001 . 1 . . . . 757 I HA . 15552 1 315 . 1 1 44 44 ILE HB H 1 1.844 0.000 . 1 . . . . 757 I HB . 15552 1 316 . 1 1 44 44 ILE HG12 H 1 1.421 0.002 . 2 . . . . 757 I HG12 . 15552 1 317 . 1 1 44 44 ILE HG13 H 1 1.150 0.000 . 2 . . . . 757 I HG13 . 15552 1 318 . 1 1 44 44 ILE HG21 H 1 0.813 0.002 . 1 . . . . 757 I QG2 . 15552 1 319 . 1 1 44 44 ILE HG22 H 1 0.813 0.002 . 1 . . . . 757 I QG2 . 15552 1 320 . 1 1 44 44 ILE HG23 H 1 0.813 0.002 . 1 . . . . 757 I QG2 . 15552 1 321 . 1 1 44 44 ILE N N 15 121.171 0.007 . 1 . . . . 757 I N . 15552 1 322 . 1 1 45 45 THR H H 1 8.139 0.001 . 1 . . . . 758 T HN . 15552 1 323 . 1 1 45 45 THR HA H 1 4.300 0.005 . 1 . . . . 758 T HA . 15552 1 324 . 1 1 45 45 THR HB H 1 4.106 0.005 . 1 . . . . 758 T HB . 15552 1 325 . 1 1 45 45 THR HG21 H 1 1.134 0.001 . 1 . . . . 758 T QG2 . 15552 1 326 . 1 1 45 45 THR HG22 H 1 1.134 0.001 . 1 . . . . 758 T QG2 . 15552 1 327 . 1 1 45 45 THR HG23 H 1 1.134 0.001 . 1 . . . . 758 T QG2 . 15552 1 328 . 1 1 45 45 THR N N 15 118.143 0.009 . 1 . . . . 758 T N . 15552 1 329 . 1 1 46 46 TYR H H 1 8.225 0.001 . 1 . . . . 759 Y HN . 15552 1 330 . 1 1 46 46 TYR HA H 1 4.556 0.000 . 1 . . . . 759 Y HA . 15552 1 331 . 1 1 46 46 TYR HB2 H 1 2.970 0.000 . 2 . . . . 759 Y QB . 15552 1 332 . 1 1 46 46 TYR HB3 H 1 2.970 0.000 . 2 . . . . 759 Y QB . 15552 1 333 . 1 1 46 46 TYR HD1 H 1 7.103 0.000 . 3 . . . . 759 Y QD . 15552 1 334 . 1 1 46 46 TYR HD2 H 1 7.103 0.000 . 3 . . . . 759 Y QD . 15552 1 335 . 1 1 46 46 TYR N N 15 123.646 0.007 . 1 . . . . 759 Y N . 15552 1 336 . 1 1 47 47 ARG H H 1 8.221 0.001 . 1 . . . . 760 R HN . 15552 1 337 . 1 1 47 47 ARG HA H 1 4.304 0.001 . 1 . . . . 760 R HA . 15552 1 338 . 1 1 47 47 ARG HB2 H 1 1.833 0.000 . 2 . . . . 760 R QB . 15552 1 339 . 1 1 47 47 ARG HB3 H 1 1.833 0.000 . 2 . . . . 760 R QB . 15552 1 340 . 1 1 47 47 ARG HD2 H 1 3.170 0.000 . 2 . . . . 760 R QD . 15552 1 341 . 1 1 47 47 ARG HD3 H 1 3.170 0.000 . 2 . . . . 760 R QD . 15552 1 342 . 1 1 47 47 ARG HE H 1 7.140 0.001 . 1 . . . . 760 R HE . 15552 1 343 . 1 1 47 47 ARG HG2 H 1 1.674 0.006 . 2 . . . . 760 R HG2 . 15552 1 344 . 1 1 47 47 ARG HG3 H 1 1.571 0.000 . 2 . . . . 760 R HG3 . 15552 1 345 . 1 1 47 47 ARG N N 15 124.319 0.008 . 1 . . . . 760 R N . 15552 1 346 . 1 1 47 47 ARG NE N 15 84.915 0.000 . 1 . . . . 760 R NE . 15552 1 347 . 1 1 48 48 GLY H H 1 7.724 0.002 . 1 . . . . 761 G HN . 15552 1 348 . 1 1 48 48 GLY HA2 H 1 3.937 0.005 . 2 . . . . 761 G QA . 15552 1 349 . 1 1 48 48 GLY HA3 H 1 3.937 0.005 . 2 . . . . 761 G QA . 15552 1 350 . 1 1 48 48 GLY N N 15 109.689 0.011 . 1 . . . . 761 G N . 15552 1 351 . 1 1 49 49 THR H H 1 7.715 0.001 . 1 . . . . 762 T HN . 15552 1 352 . 1 1 49 49 THR HA H 1 4.247 0.000 . 1 . . . . 762 T HA . 15552 1 353 . 1 1 49 49 THR HB H 1 4.116 0.000 . 1 . . . . 762 T HB . 15552 1 354 . 1 1 49 49 THR HG21 H 1 1.193 0.000 . 1 . . . . 762 T QG2 . 15552 1 355 . 1 1 49 49 THR HG22 H 1 1.193 0.000 . 1 . . . . 762 T QG2 . 15552 1 356 . 1 1 49 49 THR HG23 H 1 1.193 0.000 . 1 . . . . 762 T QG2 . 15552 1 357 . 1 1 49 49 THR N N 15 117.597 0.003 . 1 . . . . 762 T N . 15552 1 stop_ save_ save_H-N_assignments_pH_6.1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode H-N_assignments_pH_6.1 _Assigned_chem_shift_list.Entry_ID 15552 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $pH_6.1 _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 '1H and 15N assignments for backbone amides and asparagine and tryptophan N-H sidechains at pH 6.1' _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 4 '2D 1H-15N HSQC' . . . 15552 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 15552 2 2 $NMRPipe . . 15552 2 3 $Omega_Spectrometer_Operating_Software . . 15552 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 LYS H H 1 8.459 0.000 . 1 . . . . 716 K HN . 15552 2 2 . 1 1 3 3 LYS N N 15 122.209 0.000 . 1 . . . . 716 K N . 15552 2 3 . 1 1 4 4 LEU H H 1 8.251 0.000 . 1 . . . . 717 L HN . 15552 2 4 . 1 1 4 4 LEU N N 15 124.407 0.000 . 1 . . . . 717 L N . 15552 2 5 . 1 1 5 5 LEU H H 1 8.273 0.000 . 1 . . . . 718 L HN . 15552 2 6 . 1 1 5 5 LEU N N 15 124.306 0.000 . 1 . . . . 718 L N . 15552 2 7 . 1 1 6 6 ILE H H 1 8.113 0.000 . 1 . . . . 719 I HN . 15552 2 8 . 1 1 6 6 ILE N N 15 122.547 0.000 . 1 . . . . 719 I N . 15552 2 9 . 1 1 7 7 THR H H 1 8.332 0.000 . 1 . . . . 720 T HN . 15552 2 10 . 1 1 7 7 THR N N 15 118.824 0.000 . 1 . . . . 720 T N . 15552 2 11 . 1 1 8 8 ILE H H 1 8.171 0.000 . 1 . . . . 721 I HN . 15552 2 12 . 1 1 8 8 ILE N N 15 123.006 0.000 . 1 . . . . 721 I N . 15552 2 13 . 1 1 9 9 HIS H H 1 8.415 0.000 . 1 . . . . 722 H HN . 15552 2 14 . 1 1 9 9 HIS N N 15 122.525 0.000 . 1 . . . . 722 H N . 15552 2 15 . 1 1 10 10 ASP H H 1 8.238 0.000 . 1 . . . . 723 D HN . 15552 2 16 . 1 1 10 10 ASP N N 15 121.436 0.000 . 1 . . . . 723 D N . 15552 2 17 . 1 1 11 11 ARG H H 1 8.331 0.000 . 1 . . . . 724 R HN . 15552 2 18 . 1 1 11 11 ARG N N 15 121.679 0.000 . 1 . . . . 724 R N . 15552 2 19 . 1 1 12 12 LYS H H 1 8.397 0.000 . 1 . . . . 725 K HN . 15552 2 20 . 1 1 12 12 LYS N N 15 122.074 0.000 . 1 . . . . 725 K N . 15552 2 21 . 1 1 13 13 GLU H H 1 8.340 0.000 . 1 . . . . 726 E HN . 15552 2 22 . 1 1 13 13 GLU N N 15 120.898 0.000 . 1 . . . . 726 E N . 15552 2 23 . 1 1 14 14 PHE H H 1 8.136 0.000 . 1 . . . . 727 F HN . 15552 2 24 . 1 1 14 14 PHE N N 15 120.367 0.000 . 1 . . . . 727 F N . 15552 2 25 . 1 1 15 15 ALA H H 1 8.125 0.000 . 1 . . . . 728 A HN . 15552 2 26 . 1 1 15 15 ALA N N 15 123.981 0.000 . 1 . . . . 728 A N . 15552 2 27 . 1 1 16 16 LYS H H 1 8.000 0.000 . 1 . . . . 729 K HN . 15552 2 28 . 1 1 16 16 LYS N N 15 119.710 0.000 . 1 . . . . 729 K N . 15552 2 29 . 1 1 17 17 PHE H H 1 8.073 0.000 . 1 . . . . 730 F HN . 15552 2 30 . 1 1 17 17 PHE N N 15 120.602 0.000 . 1 . . . . 730 F N . 15552 2 31 . 1 1 18 18 GLU H H 1 8.280 0.000 . 1 . . . . 731 E HN . 15552 2 32 . 1 1 18 18 GLU N N 15 121.207 0.000 . 1 . . . . 731 E N . 15552 2 33 . 1 1 19 19 GLU H H 1 8.231 0.000 . 1 . . . . 732 E HN . 15552 2 34 . 1 1 19 19 GLU N N 15 121.348 0.000 . 1 . . . . 732 E N . 15552 2 35 . 1 1 20 20 GLU H H 1 8.275 0.000 . 1 . . . . 733 E HN . 15552 2 36 . 1 1 20 20 GLU N N 15 120.852 0.000 . 1 . . . . 733 E N . 15552 2 37 . 1 1 21 21 ARG H H 1 8.114 0.000 . 1 . . . . 734 R HN . 15552 2 38 . 1 1 21 21 ARG N N 15 120.660 0.000 . 1 . . . . 734 R N . 15552 2 39 . 1 1 22 22 ALA H H 1 8.000 0.000 . 1 . . . . 735 A HN . 15552 2 40 . 1 1 22 22 ALA N N 15 122.952 0.000 . 1 . . . . 735 A N . 15552 2 41 . 1 1 23 23 ARG H H 1 7.936 0.000 . 1 . . . . 736 R HN . 15552 2 42 . 1 1 23 23 ARG N N 15 118.993 0.000 . 1 . . . . 736 R N . 15552 2 43 . 1 1 24 24 ALA H H 1 7.986 0.000 . 1 . . . . 737 A HN . 15552 2 44 . 1 1 24 24 ALA N N 15 123.462 0.000 . 1 . . . . 737 A N . 15552 2 45 . 1 1 25 25 LYS H H 1 7.942 0.000 . 1 . . . . 738 K HN . 15552 2 46 . 1 1 25 25 LYS N N 15 119.109 0.000 . 1 . . . . 738 K N . 15552 2 47 . 1 1 26 26 TRP H H 1 7.861 0.000 . 1 . . . . 739 W HN . 15552 2 48 . 1 1 26 26 TRP HE1 H 1 10.136 0.000 . 1 . . . . 739 W HE1 . 15552 2 49 . 1 1 26 26 TRP N N 15 120.417 0.000 . 1 . . . . 739 W N . 15552 2 50 . 1 1 26 26 TRP NE1 N 15 129.437 0.000 . 1 . . . . 739 W NE1 . 15552 2 51 . 1 1 27 27 ASP H H 1 8.195 0.000 . 1 . . . . 740 D HN . 15552 2 52 . 1 1 27 27 ASP N N 15 121.758 0.000 . 1 . . . . 740 D N . 15552 2 53 . 1 1 28 28 THR H H 1 7.983 0.000 . 1 . . . . 741 T HN . 15552 2 54 . 1 1 28 28 THR N N 15 114.011 0.000 . 1 . . . . 741 T N . 15552 2 55 . 1 1 29 29 ALA H H 1 8.147 0.000 . 1 . . . . 742 A HN . 15552 2 56 . 1 1 29 29 ALA N N 15 124.654 0.000 . 1 . . . . 742 A N . 15552 2 57 . 1 1 30 30 ASN H H 1 8.096 0.000 . 1 . . . . 743 N HN . 15552 2 58 . 1 1 30 30 ASN HD21 H 1 7.558 0.000 . 2 . . . . 743 N HD21 . 15552 2 59 . 1 1 30 30 ASN HD22 H 1 6.820 0.000 . 2 . . . . 743 N HD22 . 15552 2 60 . 1 1 30 30 ASN N N 15 116.044 0.000 . 1 . . . . 743 N N . 15552 2 61 . 1 1 30 30 ASN ND2 N 15 113.507 0.001 . 1 . . . . 743 N ND2 . 15552 2 62 . 1 1 31 31 ASN H H 1 8.078 0.000 . 1 . . . . 744 N HN . 15552 2 63 . 1 1 31 31 ASN HD21 H 1 7.673 0.000 . 2 . . . . 744 N HD21 . 15552 2 64 . 1 1 31 31 ASN HD22 H 1 6.888 0.000 . 2 . . . . 744 N HD22 . 15552 2 65 . 1 1 31 31 ASN N N 15 119.847 0.000 . 1 . . . . 744 N N . 15552 2 66 . 1 1 31 31 ASN ND2 N 15 112.953 0.000 . 1 . . . . 744 N ND2 . 15552 2 67 . 1 1 33 33 LEU H H 1 8.078 0.000 . 1 . . . . 746 L HN . 15552 2 68 . 1 1 33 33 LEU N N 15 119.944 0.000 . 1 . . . . 746 L N . 15552 2 69 . 1 1 34 34 TYR H H 1 7.788 0.000 . 1 . . . . 747 Y HN . 15552 2 70 . 1 1 34 34 TYR N N 15 119.698 0.000 . 1 . . . . 747 Y N . 15552 2 71 . 1 1 35 35 LYS H H 1 7.914 0.000 . 1 . . . . 748 K HN . 15552 2 72 . 1 1 35 35 LYS N N 15 123.070 0.000 . 1 . . . . 748 K N . 15552 2 73 . 1 1 36 36 GLU H H 1 8.277 0.000 . 1 . . . . 749 E HN . 15552 2 74 . 1 1 36 36 GLU N N 15 121.934 0.000 . 1 . . . . 749 E N . 15552 2 75 . 1 1 37 37 ALA H H 1 8.335 0.000 . 1 . . . . 750 A HN . 15552 2 76 . 1 1 37 37 ALA N N 15 125.173 0.000 . 1 . . . . 750 A N . 15552 2 77 . 1 1 38 38 THR H H 1 8.071 0.000 . 1 . . . . 751 T HN . 15552 2 78 . 1 1 38 38 THR N N 15 112.711 0.000 . 1 . . . . 751 T N . 15552 2 79 . 1 1 39 39 SER H H 1 8.260 0.000 . 1 . . . . 752 S HN . 15552 2 80 . 1 1 39 39 SER N N 15 117.893 0.000 . 1 . . . . 752 S N . 15552 2 81 . 1 1 40 40 THR H H 1 8.084 0.000 . 1 . . . . 753 T HN . 15552 2 82 . 1 1 40 40 THR N N 15 115.619 0.000 . 1 . . . . 753 T N . 15552 2 83 . 1 1 41 41 PHE H H 1 8.184 0.000 . 1 . . . . 754 F HN . 15552 2 84 . 1 1 41 41 PHE N N 15 122.148 0.000 . 1 . . . . 754 F N . 15552 2 85 . 1 1 42 42 THR H H 1 8.020 0.000 . 1 . . . . 755 T HN . 15552 2 86 . 1 1 42 42 THR N N 15 115.553 0.000 . 1 . . . . 755 T N . 15552 2 87 . 1 1 43 43 ASN H H 1 8.344 0.000 . 1 . . . . 756 N HN . 15552 2 88 . 1 1 43 43 ASN HD21 H 1 7.586 0.000 . 2 . . . . 756 N HD21 . 15552 2 89 . 1 1 43 43 ASN HD22 H 1 6.894 0.000 . 2 . . . . 756 N HD22 . 15552 2 90 . 1 1 43 43 ASN N N 15 121.286 0.000 . 1 . . . . 756 N N . 15552 2 91 . 1 1 43 43 ASN ND2 N 15 112.741 0.003 . 1 . . . . 756 N ND2 . 15552 2 92 . 1 1 44 44 ILE H H 1 8.071 0.000 . 1 . . . . 757 I HN . 15552 2 93 . 1 1 44 44 ILE N N 15 121.205 0.000 . 1 . . . . 757 I N . 15552 2 94 . 1 1 45 45 THR H H 1 8.138 0.000 . 1 . . . . 758 T HN . 15552 2 95 . 1 1 45 45 THR N N 15 118.192 0.000 . 1 . . . . 758 T N . 15552 2 96 . 1 1 46 46 TYR H H 1 8.226 0.000 . 1 . . . . 759 Y HN . 15552 2 97 . 1 1 46 46 TYR N N 15 123.645 0.000 . 1 . . . . 759 Y N . 15552 2 98 . 1 1 47 47 ARG H H 1 8.224 0.000 . 1 . . . . 760 R HN . 15552 2 99 . 1 1 47 47 ARG N N 15 124.322 0.000 . 1 . . . . 760 R N . 15552 2 100 . 1 1 48 48 GLY H H 1 7.728 0.000 . 1 . . . . 761 G HN . 15552 2 101 . 1 1 48 48 GLY N N 15 109.755 0.000 . 1 . . . . 761 G N . 15552 2 102 . 1 1 49 49 THR H H 1 7.672 0.000 . 1 . . . . 762 T HN . 15552 2 103 . 1 1 49 49 THR N N 15 118.302 0.000 . 1 . . . . 762 T N . 15552 2 stop_ save_