data_16935 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16935 _Entry.Title ; Solution structure of the PECAM-1 cytoplasmic tail with DPC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-05-14 _Entry.Accession_date 2010-05-14 _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 NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 B. Lytle B. L. . 16935 2 F. Peterson F. C. . 16935 3 B. Volkman B. F. . 16935 4 C. Paddock C. . . 16935 5 D. Newman D. K. . 16935 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'PSI, Protein Structure Initiative' 'Center for Eukaryotic Genomics' . 16935 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Center for Eukaryotic Structural Genomics' . 16935 ITIM . 16935 'membrane association' . 16935 PECAM-1 . 16935 'Protein Structure Initiative' . 16935 PSI . 16935 'signal transduction' . 16935 'Structural Genomics' . 16935 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16935 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 186 16935 '15N chemical shifts' 47 16935 '1H chemical shifts' 246 16935 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 . . 2011-07-01 2010-05-14 update BMRB 'update entry citation' 16935 1 . . 2011-04-12 2010-05-14 original author 'original release' 16935 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KY5 'BMRB Entry Tracking System' 16935 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 16935 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21464369 _Citation.Full_citation . _Citation.Title 'Residues within a lipid-associated segment of the PECAM-1 cytoplasmic domain are susceptible to inducible, sequential phosphorylation.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Blood _Citation.Journal_name_full Blood _Citation.Journal_volume 117 _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 6012 _Citation.Page_last 6023 _Citation.Year 2011 _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 Cathy Paddock . . . 16935 1 2 Betsy Lytle . L. . 16935 1 3 Francis Peterson . C. . 16935 1 4 Trudy Holyst . . . 16935 1 5 Peter Newman . J. . 16935 1 6 Brian Volkman . F. . 16935 1 7 Debra Newman . K. . 16935 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16935 _Assembly.ID 1 _Assembly.Name PECAM-1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 PECAM-1 1 $PECAM-1 A . yes native no no . . . 16935 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PECAM-1 _Entity.Sf_category entity _Entity.Sf_framecode PECAM-1 _Entity.Entry_ID 16935 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PECAM-1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSDVQYTEVQVSSAESHKD LGKKDTETVYSEVRKAVPDA VESRYSRTEGSLDGT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The N-terminal GS dipeptide is a cloning artifact.' _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 55 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'PECAM-1 residues 659-711' _Entity.Mutation NONE _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5988.425 _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 PDB 2KY5 . "Solution Structure Of The Pecam-1 Cytoplasmic Tail With Dpc" . . . . . 100.00 55 100.00 100.00 1.08e-28 . . . . 16935 1 2 no DBJ BAF83381 . "unnamed protein product [Homo sapiens]" . . . . . 98.18 738 98.15 100.00 3.56e-25 . . . . 16935 1 3 no DBJ BAH14084 . "unnamed protein product [Homo sapiens]" . . . . . 98.18 400 98.15 100.00 5.57e-26 . . . . 16935 1 4 no DBJ BAH14122 . "unnamed protein product [Homo sapiens]" . . . . . 98.18 733 98.15 100.00 3.38e-25 . . . . 16935 1 5 no DBJ BAJ20571 . "platelet/endothelial cell adhesion molecule [synthetic construct]" . . . . . 98.18 738 98.15 100.00 3.56e-25 . . . . 16935 1 6 no GB AAA36186 . "leukocyte surface protein [Homo sapiens]" . . . . . 98.18 738 98.15 100.00 3.56e-25 . . . . 16935 1 7 no GB AAA36429 . "PECAM-1 precursor [Homo sapiens]" . . . . . 98.18 738 98.15 100.00 3.39e-25 . . . . 16935 1 8 no GB AAA60057 . "platelet endothelial cell adhesion molecule-1 [Homo sapiens]" . . . . . 98.18 738 98.15 100.00 3.56e-25 . . . . 16935 1 9 no GB AAF91446 . "leukocyte surface protein precursor [Homo sapiens]" . . . . . 90.91 734 98.00 100.00 3.71e-22 . . . . 16935 1 10 no GB AAF91447 . "leukocyte surface protein precursor [Homo sapiens]" . . . . . 90.91 734 98.00 100.00 3.71e-22 . . . . 16935 1 11 no REF NP_000433 . "platelet endothelial cell adhesion molecule precursor [Homo sapiens]" . . . . . 98.18 738 98.15 100.00 3.39e-25 . . . . 16935 1 12 no REF XP_003262683 . "PREDICTED: platelet endothelial cell adhesion molecule [Nomascus leucogenys]" . . . . . 98.18 738 98.15 100.00 4.97e-25 . . . . 16935 1 13 no REF XP_003811413 . "PREDICTED: platelet endothelial cell adhesion molecule isoform X1 [Pan paniscus]" . . . . . 98.18 738 98.15 100.00 3.32e-25 . . . . 16935 1 14 no REF XP_004041267 . "PREDICTED: platelet endothelial cell adhesion molecule [Gorilla gorilla gorilla]" . . . . . 98.18 664 98.15 100.00 4.30e-25 . . . . 16935 1 15 no REF XP_005276939 . "PREDICTED: platelet endothelial cell adhesion molecule isoform X4 [Homo sapiens]" . . . . . 69.09 717 97.37 100.00 1.33e-14 . . . . 16935 1 16 no SP P16284 . "RecName: Full=Platelet endothelial cell adhesion molecule; Short=PECAM-1; AltName: Full=EndoCAM; AltName: Full=GPIIA'; AltName:" . . . . . 98.18 738 98.15 100.00 3.39e-25 . . . . 16935 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 . 16935 1 2 . SER . 16935 1 3 . SER . 16935 1 4 . ASP . 16935 1 5 . VAL . 16935 1 6 . GLN . 16935 1 7 . TYR . 16935 1 8 . THR . 16935 1 9 . GLU . 16935 1 10 . VAL . 16935 1 11 . GLN . 16935 1 12 . VAL . 16935 1 13 . SER . 16935 1 14 . SER . 16935 1 15 . ALA . 16935 1 16 . GLU . 16935 1 17 . SER . 16935 1 18 . HIS . 16935 1 19 . LYS . 16935 1 20 . ASP . 16935 1 21 . LEU . 16935 1 22 . GLY . 16935 1 23 . LYS . 16935 1 24 . LYS . 16935 1 25 . ASP . 16935 1 26 . THR . 16935 1 27 . GLU . 16935 1 28 . THR . 16935 1 29 . VAL . 16935 1 30 . TYR . 16935 1 31 . SER . 16935 1 32 . GLU . 16935 1 33 . VAL . 16935 1 34 . ARG . 16935 1 35 . LYS . 16935 1 36 . ALA . 16935 1 37 . VAL . 16935 1 38 . PRO . 16935 1 39 . ASP . 16935 1 40 . ALA . 16935 1 41 . VAL . 16935 1 42 . GLU . 16935 1 43 . SER . 16935 1 44 . ARG . 16935 1 45 . TYR . 16935 1 46 . SER . 16935 1 47 . ARG . 16935 1 48 . THR . 16935 1 49 . GLU . 16935 1 50 . GLY . 16935 1 51 . SER . 16935 1 52 . LEU . 16935 1 53 . ASP . 16935 1 54 . GLY . 16935 1 55 . THR . 16935 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 16935 1 . SER 2 2 16935 1 . SER 3 3 16935 1 . ASP 4 4 16935 1 . VAL 5 5 16935 1 . GLN 6 6 16935 1 . TYR 7 7 16935 1 . THR 8 8 16935 1 . GLU 9 9 16935 1 . VAL 10 10 16935 1 . GLN 11 11 16935 1 . VAL 12 12 16935 1 . SER 13 13 16935 1 . SER 14 14 16935 1 . ALA 15 15 16935 1 . GLU 16 16 16935 1 . SER 17 17 16935 1 . HIS 18 18 16935 1 . LYS 19 19 16935 1 . ASP 20 20 16935 1 . LEU 21 21 16935 1 . GLY 22 22 16935 1 . LYS 23 23 16935 1 . LYS 24 24 16935 1 . ASP 25 25 16935 1 . THR 26 26 16935 1 . GLU 27 27 16935 1 . THR 28 28 16935 1 . VAL 29 29 16935 1 . TYR 30 30 16935 1 . SER 31 31 16935 1 . GLU 32 32 16935 1 . VAL 33 33 16935 1 . ARG 34 34 16935 1 . LYS 35 35 16935 1 . ALA 36 36 16935 1 . VAL 37 37 16935 1 . PRO 38 38 16935 1 . ASP 39 39 16935 1 . ALA 40 40 16935 1 . VAL 41 41 16935 1 . GLU 42 42 16935 1 . SER 43 43 16935 1 . ARG 44 44 16935 1 . TYR 45 45 16935 1 . SER 46 46 16935 1 . ARG 47 47 16935 1 . THR 48 48 16935 1 . GLU 49 49 16935 1 . GLY 50 50 16935 1 . SER 51 51 16935 1 . LEU 52 52 16935 1 . ASP 53 53 16935 1 . GLY 54 54 16935 1 . THR 55 55 16935 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 16935 _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 $PECAM-1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . PECAM-1 . . . . 16935 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 16935 _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 $PECAM-1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21[pREP4] . . . . . . . . . . . . . . . pQE30T . . . . . . 16935 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16935 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM PECAM-1 U-15N/13C, 20 mM sodium phosphate, 50 mM sodium choloride, 2 mM Dithiothreitol, 600 mM dodecylphosphocholine' _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 PECAM-1 '[U-100% 13C; U-100% 15N]' . . 1 $PECAM-1 . . 1 . . mM . . . . 16935 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16935 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16935 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 16935 1 5 DPC '[U-100% 2H]' . . . . . . 600 . . mM . . . . 16935 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16935 1 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16935 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16935 _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' 52 . mM 16935 1 pH 7.0 . pH 16935 1 pressure 1 . atm 16935 1 temperature 298 . K 16935 1 stop_ save_ ############################ # Computer software used # ############################ save_Xplor-NIH _Software.Sf_category software _Software.Sf_framecode Xplor-NIH _Software.Entry_ID 16935 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.9.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. . . 16935 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16935 1 stop_ save_ save_TopSpin _Software.Sf_category software _Software.Sf_framecode TopSpin _Software.Entry_ID 16935 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 16935 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16935 2 stop_ save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 16935 _Software.ID 3 _Software.Name NMRPipe _Software.Version 2009 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delagio,F. et al.' . . 16935 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16935 3 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16935 _Software.ID 4 _Software.Name XEASY _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.' . . 16935 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16935 4 stop_ save_ save_GARANT _Software.Sf_category software _Software.Sf_framecode GARANT _Software.Entry_ID 16935 _Software.ID 5 _Software.Name GARANT _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'C. Bartels' . . 16935 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16935 5 stop_ save_ save_Cyana _Software.Sf_category software _Software.Sf_framecode Cyana _Software.Entry_ID 16935 _Software.ID 6 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, P.' . . 16935 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structural calculation' 16935 6 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 16935 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 16935 _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 Bruker 'Avance III' . 500 . . . 16935 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 16935 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 3D_15N-separated_NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16935 1 2 3D_13C-separated_NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16935 1 3 '3D_13C-separated_NOESY (AROMATIC)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16935 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 16935 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 n/a indirect 0.251449530 . . . 1 $citations . . 1 $citations 16935 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $citations . . 1 $citations 16935 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 n/a indirect 0.101329118 . . . 1 $citations . . 1 $citations 16935 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16935 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 3D_15N-separated_NOESY . . . 16935 1 2 3D_13C-separated_NOESY . . . 16935 1 3 '3D_13C-separated_NOESY (AROMATIC)' . . . 16935 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 SER CA C 13 58.731 0.1 . 1 . . . . 659 SER CA . 16935 1 2 . 1 1 4 4 ASP HA H 1 4.698 0.02 . 1 . . . . 660 ASP HA . 16935 1 3 . 1 1 4 4 ASP HB2 H 1 2.786 0.02 . 2 . . . . 660 ASP HB2 . 16935 1 4 . 1 1 4 4 ASP C C 13 176.193 0.1 . 1 . . . . 660 ASP C . 16935 1 5 . 1 1 4 4 ASP CA C 13 54.821 0.1 . 1 . . . . 660 ASP CA . 16935 1 6 . 1 1 4 4 ASP CB C 13 41.576 0.1 . 1 . . . . 660 ASP CB . 16935 1 7 . 1 1 5 5 VAL H H 1 8.023 0.02 . 1 . . . . 661 VAL H . 16935 1 8 . 1 1 5 5 VAL HA H 1 4.101 0.02 . 1 . . . . 661 VAL HA . 16935 1 9 . 1 1 5 5 VAL HB H 1 2.059 0.02 . 1 . . . . 661 VAL HB . 16935 1 10 . 1 1 5 5 VAL HG11 H 1 0.940 0.02 . 2 . . . . 661 VAL QG1 . 16935 1 11 . 1 1 5 5 VAL HG12 H 1 0.940 0.02 . 2 . . . . 661 VAL QG1 . 16935 1 12 . 1 1 5 5 VAL HG13 H 1 0.940 0.02 . 2 . . . . 661 VAL QG1 . 16935 1 13 . 1 1 5 5 VAL HG21 H 1 0.975 0.02 . 2 . . . . 661 VAL QG2 . 16935 1 14 . 1 1 5 5 VAL HG22 H 1 0.975 0.02 . 2 . . . . 661 VAL QG2 . 16935 1 15 . 1 1 5 5 VAL HG23 H 1 0.975 0.02 . 2 . . . . 661 VAL QG2 . 16935 1 16 . 1 1 5 5 VAL C C 13 176.193 0.1 . 1 . . . . 661 VAL C . 16935 1 17 . 1 1 5 5 VAL CA C 13 62.562 0.1 . 1 . . . . 661 VAL CA . 16935 1 18 . 1 1 5 5 VAL CB C 13 32.988 0.1 . 1 . . . . 661 VAL CB . 16935 1 19 . 1 1 5 5 VAL CG2 C 13 21.078 0.1 . 1 . . . . 661 VAL CG2 . 16935 1 20 . 1 1 5 5 VAL N N 15 119.984 0.1 . 1 . . . . 661 VAL N . 16935 1 21 . 1 1 6 6 GLN H H 1 8.475 0.02 . 1 . . . . 662 GLN H . 16935 1 22 . 1 1 6 6 GLN HA H 1 4.413 0.02 . 1 . . . . 662 GLN HA . 16935 1 23 . 1 1 6 6 GLN HB2 H 1 2.102 0.02 . 2 . . . . 662 GLN HB2 . 16935 1 24 . 1 1 6 6 GLN HB3 H 1 2.042 0.02 . 2 . . . . 662 GLN HB3 . 16935 1 25 . 1 1 6 6 GLN HG3 H 1 2.379 0.02 . 2 . . . . 662 GLN HG3 . 16935 1 26 . 1 1 6 6 GLN C C 13 176.021 0.1 . 1 . . . . 662 GLN C . 16935 1 27 . 1 1 6 6 GLN CA C 13 55.858 0.1 . 1 . . . . 662 GLN CA . 16935 1 28 . 1 1 6 6 GLN CB C 13 29.702 0.1 . 1 . . . . 662 GLN CB . 16935 1 29 . 1 1 6 6 GLN CG C 13 34.027 0.1 . 1 . . . . 662 GLN CG . 16935 1 30 . 1 1 6 6 GLN N N 15 124.579 0.1 . 1 . . . . 662 GLN N . 16935 1 31 . 1 1 7 7 TYR H H 1 8.320 0.02 . 1 . . . . 663 TYR H . 16935 1 32 . 1 1 7 7 TYR HA H 1 4.690 0.02 . 1 . . . . 663 TYR HA . 16935 1 33 . 1 1 7 7 TYR HB2 H 1 3.139 0.02 . 2 . . . . 663 TYR HB2 . 16935 1 34 . 1 1 7 7 TYR HB3 H 1 3.000 0.02 . 2 . . . . 663 TYR HB3 . 16935 1 35 . 1 1 7 7 TYR HD1 H 1 7.154 0.02 . 1 . . . . 663 TYR HD1 . 16935 1 36 . 1 1 7 7 TYR HD2 H 1 7.154 0.02 . 1 . . . . 663 TYR HD2 . 16935 1 37 . 1 1 7 7 TYR C C 13 175.794 0.1 . 1 . . . . 663 TYR C . 16935 1 38 . 1 1 7 7 TYR CA C 13 58.174 0.1 . 1 . . . . 663 TYR CA . 16935 1 39 . 1 1 7 7 TYR CB C 13 39.169 0.1 . 1 . . . . 663 TYR CB . 16935 1 40 . 1 1 7 7 TYR CD1 C 13 133.083 0.1 . 1 . . . . 663 TYR CD1 . 16935 1 41 . 1 1 7 7 TYR N N 15 121.961 0.1 . 1 . . . . 663 TYR N . 16935 1 42 . 1 1 8 8 THR H H 1 8.012 0.02 . 1 . . . . 664 THR H . 16935 1 43 . 1 1 8 8 THR HA H 1 4.326 0.02 . 1 . . . . 664 THR HA . 16935 1 44 . 1 1 8 8 THR HB H 1 4.194 0.02 . 1 . . . . 664 THR HB . 16935 1 45 . 1 1 8 8 THR HG21 H 1 1.199 0.02 . 1 . . . . 664 THR QG2 . 16935 1 46 . 1 1 8 8 THR HG22 H 1 1.199 0.02 . 1 . . . . 664 THR QG2 . 16935 1 47 . 1 1 8 8 THR HG23 H 1 1.199 0.02 . 1 . . . . 664 THR QG2 . 16935 1 48 . 1 1 8 8 THR C C 13 174.116 0.1 . 1 . . . . 664 THR C . 16935 1 49 . 1 1 8 8 THR CA C 13 61.993 0.1 . 1 . . . . 664 THR CA . 16935 1 50 . 1 1 8 8 THR CB C 13 70.385 0.1 . 1 . . . . 664 THR CB . 16935 1 51 . 1 1 8 8 THR CG2 C 13 21.841 0.1 . 1 . . . . 664 THR CG2 . 16935 1 52 . 1 1 8 8 THR N N 15 115.810 0.1 . 1 . . . . 664 THR N . 16935 1 53 . 1 1 9 9 GLU H H 1 8.391 0.02 . 1 . . . . 665 GLU H . 16935 1 54 . 1 1 9 9 GLU HA H 1 4.323 0.02 . 1 . . . . 665 GLU HA . 16935 1 55 . 1 1 9 9 GLU HB2 H 1 2.112 0.02 . 2 . . . . 665 GLU HB2 . 16935 1 56 . 1 1 9 9 GLU HB3 H 1 1.984 0.02 . 2 . . . . 665 GLU HB3 . 16935 1 57 . 1 1 9 9 GLU HG3 H 1 2.299 0.02 . 2 . . . . 665 GLU HG3 . 16935 1 58 . 1 1 9 9 GLU C C 13 176.588 0.1 . 1 . . . . 665 GLU C . 16935 1 59 . 1 1 9 9 GLU CA C 13 56.711 0.1 . 1 . . . . 665 GLU CA . 16935 1 60 . 1 1 9 9 GLU CB C 13 30.543 0.1 . 1 . . . . 665 GLU CB . 16935 1 61 . 1 1 9 9 GLU CG C 13 36.628 0.1 . 1 . . . . 665 GLU CG . 16935 1 62 . 1 1 9 9 GLU N N 15 123.393 0.1 . 1 . . . . 665 GLU N . 16935 1 63 . 1 1 10 10 VAL H H 1 8.171 0.02 . 1 . . . . 666 VAL H . 16935 1 64 . 1 1 10 10 VAL HA H 1 4.126 0.02 . 1 . . . . 666 VAL HA . 16935 1 65 . 1 1 10 10 VAL HB H 1 2.078 0.02 . 1 . . . . 666 VAL HB . 16935 1 66 . 1 1 10 10 VAL HG11 H 1 0.865 0.02 . 2 . . . . 666 VAL QG1 . 16935 1 67 . 1 1 10 10 VAL HG12 H 1 0.865 0.02 . 2 . . . . 666 VAL QG1 . 16935 1 68 . 1 1 10 10 VAL HG13 H 1 0.865 0.02 . 2 . . . . 666 VAL QG1 . 16935 1 69 . 1 1 10 10 VAL HG21 H 1 0.983 0.02 . 2 . . . . 666 VAL QG2 . 16935 1 70 . 1 1 10 10 VAL HG22 H 1 0.983 0.02 . 2 . . . . 666 VAL QG2 . 16935 1 71 . 1 1 10 10 VAL HG23 H 1 0.983 0.02 . 2 . . . . 666 VAL QG2 . 16935 1 72 . 1 1 10 10 VAL C C 13 176.008 0.1 . 1 . . . . 666 VAL C . 16935 1 73 . 1 1 10 10 VAL CA C 13 62.440 0.1 . 1 . . . . 666 VAL CA . 16935 1 74 . 1 1 10 10 VAL CB C 13 32.978 0.1 . 1 . . . . 666 VAL CB . 16935 1 75 . 1 1 10 10 VAL CG1 C 13 21.269 0.1 . 1 . . . . 666 VAL CG1 . 16935 1 76 . 1 1 10 10 VAL CG2 C 13 20.749 0.1 . 1 . . . . 666 VAL CG2 . 16935 1 77 . 1 1 10 10 VAL N N 15 121.607 0.1 . 1 . . . . 666 VAL N . 16935 1 78 . 1 1 11 11 GLN H H 1 8.398 0.02 . 1 . . . . 667 GLN H . 16935 1 79 . 1 1 11 11 GLN HA H 1 4.360 0.02 . 1 . . . . 667 GLN HA . 16935 1 80 . 1 1 11 11 GLN HB3 H 1 2.060 0.02 . 2 . . . . 667 GLN HB3 . 16935 1 81 . 1 1 11 11 GLN HG3 H 1 2.291 0.02 . 2 . . . . 667 GLN HG3 . 16935 1 82 . 1 1 11 11 GLN C C 13 175.811 0.1 . 1 . . . . 667 GLN C . 16935 1 83 . 1 1 11 11 GLN CA C 13 55.711 0.1 . 1 . . . . 667 GLN CA . 16935 1 84 . 1 1 11 11 GLN CB C 13 29.749 0.1 . 1 . . . . 667 GLN CB . 16935 1 85 . 1 1 11 11 GLN CG C 13 33.969 0.1 . 1 . . . . 667 GLN CG . 16935 1 86 . 1 1 11 11 GLN N N 15 123.663 0.1 . 1 . . . . 667 GLN N . 16935 1 87 . 1 1 12 12 VAL H H 1 8.310 0.02 . 1 . . . . 668 VAL H . 16935 1 88 . 1 1 12 12 VAL HA H 1 4.195 0.02 . 1 . . . . 668 VAL HA . 16935 1 89 . 1 1 12 12 VAL HB H 1 2.167 0.02 . 1 . . . . 668 VAL HB . 16935 1 90 . 1 1 12 12 VAL HG21 H 1 0.990 0.02 . 2 . . . . 668 VAL QG2 . 16935 1 91 . 1 1 12 12 VAL HG22 H 1 0.990 0.02 . 2 . . . . 668 VAL QG2 . 16935 1 92 . 1 1 12 12 VAL HG23 H 1 0.990 0.02 . 2 . . . . 668 VAL QG2 . 16935 1 93 . 1 1 12 12 VAL C C 13 176.193 0.1 . 1 . . . . 668 VAL C . 16935 1 94 . 1 1 12 12 VAL CA C 13 62.496 0.1 . 1 . . . . 668 VAL CA . 16935 1 95 . 1 1 12 12 VAL CB C 13 32.808 0.1 . 1 . . . . 668 VAL CB . 16935 1 96 . 1 1 12 12 VAL CG1 C 13 20.999 0.1 . 1 . . . . 668 VAL CG1 . 16935 1 97 . 1 1 12 12 VAL N N 15 121.854 0.1 . 1 . . . . 668 VAL N . 16935 1 98 . 1 1 13 13 SER H H 1 8.477 0.02 . 1 . . . . 669 SER H . 16935 1 99 . 1 1 13 13 SER HA H 1 4.534 0.02 . 1 . . . . 669 SER HA . 16935 1 100 . 1 1 13 13 SER HB3 H 1 3.950 0.02 . 2 . . . . 669 SER HB3 . 16935 1 101 . 1 1 13 13 SER C C 13 174.964 0.1 . 1 . . . . 669 SER C . 16935 1 102 . 1 1 13 13 SER CA C 13 58.516 0.1 . 1 . . . . 669 SER CA . 16935 1 103 . 1 1 13 13 SER CB C 13 63.187 0.1 . 1 . . . . 669 SER CB . 16935 1 104 . 1 1 13 13 SER N N 15 119.384 0.1 . 1 . . . . 669 SER N . 16935 1 105 . 1 1 14 14 SER H H 1 8.538 0.02 . 1 . . . . 670 SER H . 16935 1 106 . 1 1 14 14 SER HA H 1 4.499 0.02 . 1 . . . . 670 SER HA . 16935 1 107 . 1 1 14 14 SER HB3 H 1 3.986 0.02 . 2 . . . . 670 SER HB3 . 16935 1 108 . 1 1 14 14 SER C C 13 175.000 0.1 . 1 . . . . 670 SER C . 16935 1 109 . 1 1 14 14 SER CA C 13 58.683 0.1 . 1 . . . . 670 SER CA . 16935 1 110 . 1 1 14 14 SER CB C 13 64.050 0.1 . 1 . . . . 670 SER CB . 16935 1 111 . 1 1 14 14 SER N N 15 118.230 0.1 . 1 . . . . 670 SER N . 16935 1 112 . 1 1 15 15 ALA H H 1 8.399 0.02 . 1 . . . . 671 ALA H . 16935 1 113 . 1 1 15 15 ALA HA H 1 4.377 0.02 . 1 . . . . 671 ALA HA . 16935 1 114 . 1 1 15 15 ALA HB1 H 1 1.454 0.02 . 1 . . . . 671 ALA QB . 16935 1 115 . 1 1 15 15 ALA HB2 H 1 1.454 0.02 . 1 . . . . 671 ALA QB . 16935 1 116 . 1 1 15 15 ALA HB3 H 1 1.454 0.02 . 1 . . . . 671 ALA QB . 16935 1 117 . 1 1 15 15 ALA C C 13 178.243 0.1 . 1 . . . . 671 ALA C . 16935 1 118 . 1 1 15 15 ALA CA C 13 53.742 0.1 . 1 . . . . 671 ALA CA . 16935 1 119 . 1 1 15 15 ALA CB C 13 19.578 0.1 . 1 . . . . 671 ALA CB . 16935 1 120 . 1 1 15 15 ALA N N 15 125.784 0.1 . 1 . . . . 671 ALA N . 16935 1 121 . 1 1 16 16 GLU H H 1 8.328 0.02 . 1 . . . . 672 GLU H . 16935 1 122 . 1 1 16 16 GLU HA H 1 4.336 0.02 . 1 . . . . 672 GLU HA . 16935 1 123 . 1 1 16 16 GLU HB2 H 1 2.102 0.02 . 2 . . . . 672 GLU HB2 . 16935 1 124 . 1 1 16 16 GLU HB3 H 1 1.982 0.02 . 2 . . . . 672 GLU HB3 . 16935 1 125 . 1 1 16 16 GLU C C 13 177.028 0.1 . 1 . . . . 672 GLU C . 16935 1 126 . 1 1 16 16 GLU CA C 13 56.947 0.1 . 1 . . . . 672 GLU CA . 16935 1 127 . 1 1 16 16 GLU CB C 13 30.362 0.1 . 1 . . . . 672 GLU CB . 16935 1 128 . 1 1 16 16 GLU CG C 13 36.636 0.1 . 1 . . . . 672 GLU CG . 16935 1 129 . 1 1 16 16 GLU N N 15 119.272 0.1 . 1 . . . . 672 GLU N . 16935 1 130 . 1 1 17 17 SER H H 1 8.242 0.02 . 1 . . . . 673 SER H . 16935 1 131 . 1 1 17 17 SER CA C 13 58.863 0.1 . 1 . . . . 673 SER CA . 16935 1 132 . 1 1 17 17 SER CB C 13 64.050 0.1 . 1 . . . . 673 SER CB . 16935 1 133 . 1 1 17 17 SER N N 15 115.947 0.1 . 1 . . . . 673 SER N . 16935 1 134 . 1 1 19 19 LYS HA H 1 4.301 0.02 . 1 . . . . 675 LYS HA . 16935 1 135 . 1 1 19 19 LYS HB3 H 1 1.832 0.02 . 2 . . . . 675 LYS HB3 . 16935 1 136 . 1 1 19 19 LYS C C 13 176.196 0.1 . 1 . . . . 675 LYS C . 16935 1 137 . 1 1 19 19 LYS CA C 13 56.684 0.1 . 1 . . . . 675 LYS CA . 16935 1 138 . 1 1 19 19 LYS CB C 13 33.339 0.1 . 1 . . . . 675 LYS CB . 16935 1 139 . 1 1 19 19 LYS CG C 13 24.940 0.1 . 1 . . . . 675 LYS CG . 16935 1 140 . 1 1 20 20 ASP H H 1 8.441 0.02 . 1 . . . . 676 ASP H . 16935 1 141 . 1 1 20 20 ASP HA H 1 4.663 0.02 . 1 . . . . 676 ASP HA . 16935 1 142 . 1 1 20 20 ASP HB2 H 1 2.811 0.02 . 2 . . . . 676 ASP HB2 . 16935 1 143 . 1 1 20 20 ASP HB3 H 1 2.668 0.02 . 2 . . . . 676 ASP HB3 . 16935 1 144 . 1 1 20 20 ASP C C 13 176.601 0.1 . 1 . . . . 676 ASP C . 16935 1 145 . 1 1 20 20 ASP CA C 13 54.701 0.1 . 1 . . . . 676 ASP CA . 16935 1 146 . 1 1 20 20 ASP CB C 13 41.387 0.1 . 1 . . . . 676 ASP CB . 16935 1 147 . 1 1 20 20 ASP N N 15 121.270 0.1 . 1 . . . . 676 ASP N . 16935 1 148 . 1 1 21 21 LEU H H 1 8.273 0.02 . 1 . . . . 677 LEU H . 16935 1 149 . 1 1 21 21 LEU HA H 1 4.457 0.02 . 1 . . . . 677 LEU HA . 16935 1 150 . 1 1 21 21 LEU HB3 H 1 1.719 0.02 . 2 . . . . 677 LEU HB3 . 16935 1 151 . 1 1 21 21 LEU CA C 13 56.427 0.1 . 1 . . . . 677 LEU CA . 16935 1 152 . 1 1 21 21 LEU CB C 13 41.389 0.1 . 1 . . . . 677 LEU CB . 16935 1 153 . 1 1 21 21 LEU N N 15 123.121 0.1 . 1 . . . . 677 LEU N . 16935 1 154 . 1 1 22 22 GLY H H 1 8.542 0.02 . 1 . . . . 678 GLY H . 16935 1 155 . 1 1 22 22 GLY HA2 H 1 3.979 0.02 . 2 . . . . 678 GLY HA2 . 16935 1 156 . 1 1 22 22 GLY HA3 H 1 3.979 0.02 . 2 . . . . 678 GLY HA3 . 16935 1 157 . 1 1 22 22 GLY C C 13 174.471 0.1 . 1 . . . . 678 GLY C . 16935 1 158 . 1 1 22 22 GLY CA C 13 45.765 0.1 . 1 . . . . 678 GLY CA . 16935 1 159 . 1 1 22 22 GLY N N 15 109.109 0.1 . 1 . . . . 678 GLY N . 16935 1 160 . 1 1 23 23 LYS H H 1 8.062 0.02 . 1 . . . . 679 LYS H . 16935 1 161 . 1 1 23 23 LYS CA C 13 56.903 0.1 . 1 . . . . 679 LYS CA . 16935 1 162 . 1 1 23 23 LYS CB C 13 33.517 0.1 . 1 . . . . 679 LYS CB . 16935 1 163 . 1 1 23 23 LYS N N 15 120.844 0.1 . 1 . . . . 679 LYS N . 16935 1 164 . 1 1 24 24 LYS HA H 1 4.397 0.02 . 1 . . . . 680 LYS HA . 16935 1 165 . 1 1 24 24 LYS HB2 H 1 1.881 0.02 . 2 . . . . 680 LYS HB2 . 16935 1 166 . 1 1 24 24 LYS HB3 H 1 1.803 0.02 . 2 . . . . 680 LYS HB3 . 16935 1 167 . 1 1 24 24 LYS HD3 H 1 1.724 0.02 . 2 . . . . 680 LYS HD3 . 16935 1 168 . 1 1 24 24 LYS HE2 H 1 3.011 0.02 . 2 . . . . 680 LYS HE2 . 16935 1 169 . 1 1 24 24 LYS HE3 H 1 3.011 0.02 . 2 . . . . 680 LYS HE3 . 16935 1 170 . 1 1 24 24 LYS HG3 H 1 1.491 0.02 . 2 . . . . 680 LYS HG3 . 16935 1 171 . 1 1 24 24 LYS CA C 13 56.195 0.1 . 1 . . . . 680 LYS CA . 16935 1 172 . 1 1 24 24 LYS CB C 13 33.455 0.1 . 1 . . . . 680 LYS CB . 16935 1 173 . 1 1 24 24 LYS CD C 13 29.249 0.1 . 1 . . . . 680 LYS CD . 16935 1 174 . 1 1 24 24 LYS CE C 13 42.191 0.1 . 1 . . . . 680 LYS CE . 16935 1 175 . 1 1 24 24 LYS CG C 13 25.043 0.1 . 1 . . . . 680 LYS CG . 16935 1 176 . 1 1 25 25 ASP H H 1 8.442 0.02 . 1 . . . . 681 ASP H . 16935 1 177 . 1 1 25 25 ASP HA H 1 4.700 0.02 . 1 . . . . 681 ASP HA . 16935 1 178 . 1 1 25 25 ASP HB3 H 1 2.761 0.02 . 2 . . . . 681 ASP HB3 . 16935 1 179 . 1 1 25 25 ASP C C 13 176.608 0.1 . 1 . . . . 681 ASP C . 16935 1 180 . 1 1 25 25 ASP CA C 13 54.905 0.1 . 1 . . . . 681 ASP CA . 16935 1 181 . 1 1 25 25 ASP CB C 13 41.428 0.1 . 1 . . . . 681 ASP CB . 16935 1 182 . 1 1 25 25 ASP N N 15 121.364 0.1 . 1 . . . . 681 ASP N . 16935 1 183 . 1 1 26 26 THR H H 1 8.171 0.02 . 1 . . . . 682 THR H . 16935 1 184 . 1 1 26 26 THR HA H 1 4.241 0.02 . 1 . . . . 682 THR HA . 16935 1 185 . 1 1 26 26 THR HB H 1 4.268 0.02 . 1 . . . . 682 THR HB . 16935 1 186 . 1 1 26 26 THR HG21 H 1 1.254 0.02 . 1 . . . . 682 THR QG2 . 16935 1 187 . 1 1 26 26 THR HG22 H 1 1.254 0.02 . 1 . . . . 682 THR QG2 . 16935 1 188 . 1 1 26 26 THR HG23 H 1 1.254 0.02 . 1 . . . . 682 THR QG2 . 16935 1 189 . 1 1 26 26 THR C C 13 175.006 0.1 . 1 . . . . 682 THR C . 16935 1 190 . 1 1 26 26 THR CA C 13 63.210 0.1 . 1 . . . . 682 THR CA . 16935 1 191 . 1 1 26 26 THR CB C 13 69.689 0.1 . 1 . . . . 682 THR CB . 16935 1 192 . 1 1 26 26 THR CG2 C 13 22.038 0.1 . 1 . . . . 682 THR CG2 . 16935 1 193 . 1 1 26 26 THR N N 15 113.696 0.1 . 1 . . . . 682 THR N . 16935 1 194 . 1 1 27 27 GLU H H 1 8.437 0.02 . 1 . . . . 683 GLU H . 16935 1 195 . 1 1 27 27 GLU HA H 1 4.375 0.02 . 1 . . . . 683 GLU HA . 16935 1 196 . 1 1 27 27 GLU HB2 H 1 2.145 0.02 . 2 . . . . 683 GLU HB2 . 16935 1 197 . 1 1 27 27 GLU HB3 H 1 2.089 0.02 . 2 . . . . 683 GLU HB3 . 16935 1 198 . 1 1 27 27 GLU HG3 H 1 2.341 0.02 . 2 . . . . 683 GLU HG3 . 16935 1 199 . 1 1 27 27 GLU C C 13 177.400 0.1 . 1 . . . . 683 GLU C . 16935 1 200 . 1 1 27 27 GLU CA C 13 57.561 0.1 . 1 . . . . 683 GLU CA . 16935 1 201 . 1 1 27 27 GLU CB C 13 30.375 0.1 . 1 . . . . 683 GLU CB . 16935 1 202 . 1 1 27 27 GLU CG C 13 36.649 0.1 . 1 . . . . 683 GLU CG . 16935 1 203 . 1 1 27 27 GLU N N 15 122.890 0.1 . 1 . . . . 683 GLU N . 16935 1 204 . 1 1 28 28 THR H H 1 8.321 0.02 . 1 . . . . 684 THR H . 16935 1 205 . 1 1 28 28 THR HA H 1 4.448 0.02 . 1 . . . . 684 THR HA . 16935 1 206 . 1 1 28 28 THR HB H 1 4.430 0.02 . 1 . . . . 684 THR HB . 16935 1 207 . 1 1 28 28 THR HG21 H 1 1.274 0.02 . 1 . . . . 684 THR QG2 . 16935 1 208 . 1 1 28 28 THR HG22 H 1 1.274 0.02 . 1 . . . . 684 THR QG2 . 16935 1 209 . 1 1 28 28 THR HG23 H 1 1.274 0.02 . 1 . . . . 684 THR QG2 . 16935 1 210 . 1 1 28 28 THR C C 13 175.769 0.1 . 1 . . . . 684 THR C . 16935 1 211 . 1 1 28 28 THR CA C 13 62.659 0.1 . 1 . . . . 684 THR CA . 16935 1 212 . 1 1 28 28 THR CB C 13 70.546 0.1 . 1 . . . . 684 THR CB . 16935 1 213 . 1 1 28 28 THR CG2 C 13 21.772 0.1 . 1 . . . . 684 THR CG2 . 16935 1 214 . 1 1 28 28 THR N N 15 115.241 0.1 . 1 . . . . 684 THR N . 16935 1 215 . 1 1 29 29 VAL H H 1 8.539 0.02 . 1 . . . . 685 VAL H . 16935 1 216 . 1 1 29 29 VAL HA H 1 3.932 0.02 . 1 . . . . 685 VAL HA . 16935 1 217 . 1 1 29 29 VAL HB H 1 2.131 0.02 . 1 . . . . 685 VAL HB . 16935 1 218 . 1 1 29 29 VAL HG11 H 1 0.904 0.02 . 2 . . . . 685 VAL QG1 . 16935 1 219 . 1 1 29 29 VAL HG12 H 1 0.904 0.02 . 2 . . . . 685 VAL QG1 . 16935 1 220 . 1 1 29 29 VAL HG13 H 1 0.904 0.02 . 2 . . . . 685 VAL QG1 . 16935 1 221 . 1 1 29 29 VAL HG21 H 1 1.026 0.02 . 2 . . . . 685 VAL QG2 . 16935 1 222 . 1 1 29 29 VAL HG22 H 1 1.026 0.02 . 2 . . . . 685 VAL QG2 . 16935 1 223 . 1 1 29 29 VAL HG23 H 1 1.026 0.02 . 2 . . . . 685 VAL QG2 . 16935 1 224 . 1 1 29 29 VAL C C 13 177.688 0.1 . 1 . . . . 685 VAL C . 16935 1 225 . 1 1 29 29 VAL CA C 13 65.192 0.1 . 1 . . . . 685 VAL CA . 16935 1 226 . 1 1 29 29 VAL CB C 13 32.288 0.1 . 1 . . . . 685 VAL CB . 16935 1 227 . 1 1 29 29 VAL CG1 C 13 21.488 0.1 . 1 . . . . 685 VAL CG1 . 16935 1 228 . 1 1 29 29 VAL CG2 C 13 21.812 0.1 . 1 . . . . 685 VAL CG2 . 16935 1 229 . 1 1 29 29 VAL N N 15 121.961 0.1 . 1 . . . . 685 VAL N . 16935 1 230 . 1 1 30 30 TYR H H 1 8.236 0.02 . 1 . . . . 686 TYR H . 16935 1 231 . 1 1 30 30 TYR HA H 1 4.298 0.02 . 1 . . . . 686 TYR HA . 16935 1 232 . 1 1 30 30 TYR HB3 H 1 3.121 0.02 . 2 . . . . 686 TYR HB3 . 16935 1 233 . 1 1 30 30 TYR HD1 H 1 7.094 0.02 . 1 . . . . 686 TYR HD1 . 16935 1 234 . 1 1 30 30 TYR HD2 H 1 7.094 0.02 . 1 . . . . 686 TYR HD2 . 16935 1 235 . 1 1 30 30 TYR HE1 H 1 6.834 0.02 . 1 . . . . 686 TYR HE1 . 16935 1 236 . 1 1 30 30 TYR HE2 H 1 6.834 0.02 . 1 . . . . 686 TYR HE2 . 16935 1 237 . 1 1 30 30 TYR C C 13 177.028 0.1 . 1 . . . . 686 TYR C . 16935 1 238 . 1 1 30 30 TYR CA C 13 59.986 0.1 . 1 . . . . 686 TYR CA . 16935 1 239 . 1 1 30 30 TYR CB C 13 38.640 0.1 . 1 . . . . 686 TYR CB . 16935 1 240 . 1 1 30 30 TYR CD1 C 13 133.083 0.1 . 1 . . . . 686 TYR CD1 . 16935 1 241 . 1 1 30 30 TYR CE1 C 13 118.070 0.1 . 1 . . . . 686 TYR CE1 . 16935 1 242 . 1 1 30 30 TYR N N 15 119.732 0.1 . 1 . . . . 686 TYR N . 16935 1 243 . 1 1 31 31 SER H H 1 8.133 0.02 . 1 . . . . 687 SER H . 16935 1 244 . 1 1 31 31 SER HA H 1 4.155 0.02 . 1 . . . . 687 SER HA . 16935 1 245 . 1 1 31 31 SER HB3 H 1 4.022 0.02 . 2 . . . . 687 SER HB3 . 16935 1 246 . 1 1 31 31 SER C C 13 176.365 0.1 . 1 . . . . 687 SER C . 16935 1 247 . 1 1 31 31 SER CA C 13 60.802 0.1 . 1 . . . . 687 SER CA . 16935 1 248 . 1 1 31 31 SER CB C 13 63.407 0.1 . 1 . . . . 687 SER CB . 16935 1 249 . 1 1 31 31 SER N N 15 115.033 0.1 . 1 . . . . 687 SER N . 16935 1 250 . 1 1 32 32 GLU H H 1 8.189 0.02 . 1 . . . . 688 GLU H . 16935 1 251 . 1 1 32 32 GLU HA H 1 4.235 0.02 . 1 . . . . 688 GLU HA . 16935 1 252 . 1 1 32 32 GLU HB3 H 1 2.122 0.02 . 2 . . . . 688 GLU HB3 . 16935 1 253 . 1 1 32 32 GLU HG3 H 1 2.375 0.02 . 2 . . . . 688 GLU HG3 . 16935 1 254 . 1 1 32 32 GLU C C 13 177.039 0.1 . 1 . . . . 688 GLU C . 16935 1 255 . 1 1 32 32 GLU CA C 13 58.368 0.1 . 1 . . . . 688 GLU CA . 16935 1 256 . 1 1 32 32 GLU CB C 13 29.896 0.1 . 1 . . . . 688 GLU CB . 16935 1 257 . 1 1 32 32 GLU CG C 13 36.367 0.1 . 1 . . . . 688 GLU CG . 16935 1 258 . 1 1 32 32 GLU N N 15 121.536 0.1 . 1 . . . . 688 GLU N . 16935 1 259 . 1 1 33 33 VAL H H 1 8.227 0.02 . 1 . . . . 689 VAL H . 16935 1 260 . 1 1 33 33 VAL HA H 1 3.789 0.02 . 1 . . . . 689 VAL HA . 16935 1 261 . 1 1 33 33 VAL HB H 1 2.194 0.02 . 1 . . . . 689 VAL HB . 16935 1 262 . 1 1 33 33 VAL HG11 H 1 0.977 0.02 . 2 . . . . 689 VAL QG1 . 16935 1 263 . 1 1 33 33 VAL HG12 H 1 0.977 0.02 . 2 . . . . 689 VAL QG1 . 16935 1 264 . 1 1 33 33 VAL HG13 H 1 0.977 0.02 . 2 . . . . 689 VAL QG1 . 16935 1 265 . 1 1 33 33 VAL HG21 H 1 1.088 0.02 . 2 . . . . 689 VAL QG2 . 16935 1 266 . 1 1 33 33 VAL HG22 H 1 1.088 0.02 . 2 . . . . 689 VAL QG2 . 16935 1 267 . 1 1 33 33 VAL HG23 H 1 1.088 0.02 . 2 . . . . 689 VAL QG2 . 16935 1 268 . 1 1 33 33 VAL C C 13 177.000 0.1 . 1 . . . . 689 VAL C . 16935 1 269 . 1 1 33 33 VAL CA C 13 65.748 0.1 . 1 . . . . 689 VAL CA . 16935 1 270 . 1 1 33 33 VAL CB C 13 31.838 0.1 . 1 . . . . 689 VAL CB . 16935 1 271 . 1 1 33 33 VAL CG1 C 13 21.812 0.1 . 1 . . . . 689 VAL CG1 . 16935 1 272 . 1 1 33 33 VAL CG2 C 13 22.459 0.1 . 1 . . . . 689 VAL CG2 . 16935 1 273 . 1 1 33 33 VAL N N 15 119.984 0.1 . 1 . . . . 689 VAL N . 16935 1 274 . 1 1 34 34 ARG H H 1 8.189 0.02 . 1 . . . . 690 ARG H . 16935 1 275 . 1 1 34 34 ARG HA H 1 4.017 0.02 . 1 . . . . 690 ARG HA . 16935 1 276 . 1 1 34 34 ARG HB2 H 1 1.898 0.02 . 2 . . . . 690 ARG HB2 . 16935 1 277 . 1 1 34 34 ARG HB3 H 1 1.761 0.02 . 2 . . . . 690 ARG HB3 . 16935 1 278 . 1 1 34 34 ARG HD3 H 1 3.164 0.02 . 2 . . . . 690 ARG HD3 . 16935 1 279 . 1 1 34 34 ARG HE H 1 7.671 0.02 . 1 . . . . 690 ARG HE . 16935 1 280 . 1 1 34 34 ARG HG3 H 1 1.665 0.02 . 2 . . . . 690 ARG HG3 . 16935 1 281 . 1 1 34 34 ARG CA C 13 58.353 0.1 . 1 . . . . 690 ARG CA . 16935 1 282 . 1 1 34 34 ARG CB C 13 30.220 0.1 . 1 . . . . 690 ARG CB . 16935 1 283 . 1 1 34 34 ARG CD C 13 43.485 0.1 . 1 . . . . 690 ARG CD . 16935 1 284 . 1 1 34 34 ARG CG C 13 27.632 0.1 . 1 . . . . 690 ARG CG . 16935 1 285 . 1 1 34 34 ARG N N 15 119.383 0.1 . 1 . . . . 690 ARG N . 16935 1 286 . 1 1 34 34 ARG NE N 15 84.425 0.1 . 1 . . . . 690 ARG NE . 16935 1 287 . 1 1 35 35 LYS HA H 1 4.242 0.02 . 1 . . . . 691 LYS HA . 16935 1 288 . 1 1 35 35 LYS HB3 H 1 1.917 0.02 . 2 . . . . 691 LYS HB3 . 16935 1 289 . 1 1 35 35 LYS HD3 H 1 1.763 0.02 . 2 . . . . 691 LYS HD3 . 16935 1 290 . 1 1 35 35 LYS HE2 H 1 3.029 0.02 . 2 . . . . 691 LYS HE2 . 16935 1 291 . 1 1 35 35 LYS HE3 H 1 3.029 0.02 . 2 . . . . 691 LYS HE3 . 16935 1 292 . 1 1 35 35 LYS HG2 H 1 1.509 0.02 . 2 . . . . 691 LYS HG2 . 16935 1 293 . 1 1 35 35 LYS HG3 H 1 1.628 0.02 . 2 . . . . 691 LYS HG3 . 16935 1 294 . 1 1 35 35 LYS C C 13 177.019 0.1 . 1 . . . . 691 LYS C . 16935 1 295 . 1 1 35 35 LYS CA C 13 58.368 0.1 . 1 . . . . 691 LYS CA . 16935 1 296 . 1 1 35 35 LYS CB C 13 33.132 0.1 . 1 . . . . 691 LYS CB . 16935 1 297 . 1 1 35 35 LYS CD C 13 29.573 0.1 . 1 . . . . 691 LYS CD . 16935 1 298 . 1 1 35 35 LYS CG C 13 25.367 0.1 . 1 . . . . 691 LYS CG . 16935 1 299 . 1 1 36 36 ALA H H 1 7.934 0.02 . 1 . . . . 692 ALA H . 16935 1 300 . 1 1 36 36 ALA HA H 1 4.374 0.02 . 1 . . . . 692 ALA HA . 16935 1 301 . 1 1 36 36 ALA HB1 H 1 1.538 0.02 . 1 . . . . 692 ALA QB . 16935 1 302 . 1 1 36 36 ALA HB2 H 1 1.538 0.02 . 1 . . . . 692 ALA QB . 16935 1 303 . 1 1 36 36 ALA HB3 H 1 1.538 0.02 . 1 . . . . 692 ALA QB . 16935 1 304 . 1 1 36 36 ALA C C 13 178.278 0.1 . 1 . . . . 692 ALA C . 16935 1 305 . 1 1 36 36 ALA CA C 13 53.335 0.1 . 1 . . . . 692 ALA CA . 16935 1 306 . 1 1 36 36 ALA CB C 13 19.870 0.1 . 1 . . . . 692 ALA CB . 16935 1 307 . 1 1 36 36 ALA N N 15 121.532 0.1 . 1 . . . . 692 ALA N . 16935 1 308 . 1 1 37 37 VAL H H 1 7.725 0.02 . 1 . . . . 693 VAL H . 16935 1 309 . 1 1 37 37 VAL HA H 1 4.121 0.02 . 1 . . . . 693 VAL HA . 16935 1 310 . 1 1 37 37 VAL HB H 1 2.246 0.02 . 1 . . . . 693 VAL HB . 16935 1 311 . 1 1 37 37 VAL HG11 H 1 1.023 0.02 . 2 . . . . 693 VAL QG1 . 16935 1 312 . 1 1 37 37 VAL HG12 H 1 1.023 0.02 . 2 . . . . 693 VAL QG1 . 16935 1 313 . 1 1 37 37 VAL HG13 H 1 1.023 0.02 . 2 . . . . 693 VAL QG1 . 16935 1 314 . 1 1 37 37 VAL HG21 H 1 1.114 0.02 . 2 . . . . 693 VAL QG2 . 16935 1 315 . 1 1 37 37 VAL HG22 H 1 1.114 0.02 . 2 . . . . 693 VAL QG2 . 16935 1 316 . 1 1 37 37 VAL HG23 H 1 1.114 0.02 . 2 . . . . 693 VAL QG2 . 16935 1 317 . 1 1 37 37 VAL CA C 13 63.660 0.1 . 1 . . . . 693 VAL CA . 16935 1 318 . 1 1 37 37 VAL CB C 13 31.838 0.1 . 1 . . . . 693 VAL CB . 16935 1 319 . 1 1 37 37 VAL CG1 C 13 21.812 0.1 . 1 . . . . 693 VAL CG1 . 16935 1 320 . 1 1 37 37 VAL CG2 C 13 22.778 0.1 . 1 . . . . 693 VAL CG2 . 16935 1 321 . 1 1 37 37 VAL N N 15 117.131 0.1 . 1 . . . . 693 VAL N . 16935 1 322 . 1 1 38 38 PRO HA H 1 4.421 0.02 . 1 . . . . 694 PRO HA . 16935 1 323 . 1 1 38 38 PRO HB2 H 1 2.456 0.02 . 2 . . . . 694 PRO HB2 . 16935 1 324 . 1 1 38 38 PRO HB3 H 1 2.020 0.02 . 2 . . . . 694 PRO HB3 . 16935 1 325 . 1 1 38 38 PRO HD2 H 1 3.888 0.02 . 2 . . . . 694 PRO HD2 . 16935 1 326 . 1 1 38 38 PRO HD3 H 1 3.676 0.02 . 2 . . . . 694 PRO HD3 . 16935 1 327 . 1 1 38 38 PRO HG2 H 1 2.190 0.02 . 2 . . . . 694 PRO HG2 . 16935 1 328 . 1 1 38 38 PRO HG3 H 1 2.030 0.02 . 2 . . . . 694 PRO HG3 . 16935 1 329 . 1 1 38 38 PRO C C 13 177.423 0.1 . 1 . . . . 694 PRO C . 16935 1 330 . 1 1 38 38 PRO CA C 13 64.857 0.1 . 1 . . . . 694 PRO CA . 16935 1 331 . 1 1 38 38 PRO CB C 13 31.838 0.1 . 1 . . . . 694 PRO CB . 16935 1 332 . 1 1 38 38 PRO CD C 13 50.603 0.1 . 1 . . . . 694 PRO CD . 16935 1 333 . 1 1 38 38 PRO CG C 13 28.279 0.1 . 1 . . . . 694 PRO CG . 16935 1 334 . 1 1 39 39 ASP H H 1 8.250 0.02 . 1 . . . . 695 ASP H . 16935 1 335 . 1 1 39 39 ASP HA H 1 4.515 0.02 . 1 . . . . 695 ASP HA . 16935 1 336 . 1 1 39 39 ASP HB3 H 1 2.732 0.02 . 2 . . . . 695 ASP HB3 . 16935 1 337 . 1 1 39 39 ASP C C 13 177.827 0.1 . 1 . . . . 695 ASP C . 16935 1 338 . 1 1 39 39 ASP CA C 13 56.424 0.1 . 1 . . . . 695 ASP CA . 16935 1 339 . 1 1 39 39 ASP CB C 13 41.349 0.1 . 1 . . . . 695 ASP CB . 16935 1 340 . 1 1 39 39 ASP N N 15 119.882 0.1 . 1 . . . . 695 ASP N . 16935 1 341 . 1 1 40 40 ALA H H 1 8.350 0.02 . 1 . . . . 696 ALA H . 16935 1 342 . 1 1 40 40 ALA HA H 1 4.276 0.02 . 1 . . . . 696 ALA HA . 16935 1 343 . 1 1 40 40 ALA HB1 H 1 1.518 0.02 . 1 . . . . 696 ALA QB . 16935 1 344 . 1 1 40 40 ALA HB2 H 1 1.518 0.02 . 1 . . . . 696 ALA QB . 16935 1 345 . 1 1 40 40 ALA HB3 H 1 1.518 0.02 . 1 . . . . 696 ALA QB . 16935 1 346 . 1 1 40 40 ALA C C 13 179.076 0.1 . 1 . . . . 696 ALA C . 16935 1 347 . 1 1 40 40 ALA CA C 13 54.162 0.1 . 1 . . . . 696 ALA CA . 16935 1 348 . 1 1 40 40 ALA CB C 13 19.444 0.1 . 1 . . . . 696 ALA CB . 16935 1 349 . 1 1 40 40 ALA N N 15 122.270 0.1 . 1 . . . . 696 ALA N . 16935 1 350 . 1 1 41 41 VAL H H 1 7.978 0.02 . 1 . . . . 697 VAL H . 16935 1 351 . 1 1 41 41 VAL HA H 1 3.894 0.02 . 1 . . . . 697 VAL HA . 16935 1 352 . 1 1 41 41 VAL HB H 1 2.250 0.02 . 1 . . . . 697 VAL HB . 16935 1 353 . 1 1 41 41 VAL HG11 H 1 1.060 0.02 . 2 . . . . 697 VAL QG1 . 16935 1 354 . 1 1 41 41 VAL HG12 H 1 1.060 0.02 . 2 . . . . 697 VAL QG1 . 16935 1 355 . 1 1 41 41 VAL HG13 H 1 1.060 0.02 . 2 . . . . 697 VAL QG1 . 16935 1 356 . 1 1 41 41 VAL HG21 H 1 1.021 0.02 . 2 . . . . 697 VAL QG2 . 16935 1 357 . 1 1 41 41 VAL HG22 H 1 1.021 0.02 . 2 . . . . 697 VAL QG2 . 16935 1 358 . 1 1 41 41 VAL HG23 H 1 1.021 0.02 . 2 . . . . 697 VAL QG2 . 16935 1 359 . 1 1 41 41 VAL C C 13 177.019 0.1 . 1 . . . . 697 VAL C . 16935 1 360 . 1 1 41 41 VAL CA C 13 64.895 0.1 . 1 . . . . 697 VAL CA . 16935 1 361 . 1 1 41 41 VAL CB C 13 32.259 0.1 . 1 . . . . 697 VAL CB . 16935 1 362 . 1 1 41 41 VAL CG1 C 13 22.135 0.1 . 1 . . . . 697 VAL CG1 . 16935 1 363 . 1 1 41 41 VAL CG2 C 13 21.812 0.1 . 1 . . . . 697 VAL CG2 . 16935 1 364 . 1 1 41 41 VAL N N 15 116.887 0.1 . 1 . . . . 697 VAL N . 16935 1 365 . 1 1 42 42 GLU H H 1 8.339 0.02 . 1 . . . . 698 GLU H . 16935 1 366 . 1 1 42 42 GLU HA H 1 4.124 0.02 . 1 . . . . 698 GLU HA . 16935 1 367 . 1 1 42 42 GLU HB3 H 1 2.132 0.02 . 2 . . . . 698 GLU HB3 . 16935 1 368 . 1 1 42 42 GLU HG3 H 1 2.371 0.02 . 2 . . . . 698 GLU HG3 . 16935 1 369 . 1 1 42 42 GLU C C 13 177.959 0.1 . 1 . . . . 698 GLU C . 16935 1 370 . 1 1 42 42 GLU CA C 13 58.694 0.1 . 1 . . . . 698 GLU CA . 16935 1 371 . 1 1 42 42 GLU CB C 13 29.725 0.1 . 1 . . . . 698 GLU CB . 16935 1 372 . 1 1 42 42 GLU CG C 13 36.544 0.1 . 1 . . . . 698 GLU CG . 16935 1 373 . 1 1 42 42 GLU N N 15 121.286 0.1 . 1 . . . . 698 GLU N . 16935 1 374 . 1 1 43 43 SER H H 1 8.283 0.02 . 1 . . . . 699 SER H . 16935 1 375 . 1 1 43 43 SER HA H 1 4.364 0.02 . 1 . . . . 699 SER HA . 16935 1 376 . 1 1 43 43 SER HB3 H 1 3.980 0.02 . 2 . . . . 699 SER HB3 . 16935 1 377 . 1 1 43 43 SER C C 13 175.784 0.1 . 1 . . . . 699 SER C . 16935 1 378 . 1 1 43 43 SER CA C 13 60.292 0.1 . 1 . . . . 699 SER CA . 16935 1 379 . 1 1 43 43 SER CB C 13 63.337 0.1 . 1 . . . . 699 SER CB . 16935 1 380 . 1 1 43 43 SER N N 15 114.083 0.1 . 1 . . . . 699 SER N . 16935 1 381 . 1 1 44 44 ARG H H 1 7.917 0.02 . 1 . . . . 700 ARG H . 16935 1 382 . 1 1 44 44 ARG HA H 1 4.270 0.02 . 1 . . . . 700 ARG HA . 16935 1 383 . 1 1 44 44 ARG HB3 H 1 1.792 0.02 . 2 . . . . 700 ARG HB3 . 16935 1 384 . 1 1 44 44 ARG HD3 H 1 3.163 0.02 . 2 . . . . 700 ARG HD3 . 16935 1 385 . 1 1 44 44 ARG HG3 H 1 1.555 0.02 . 2 . . . . 700 ARG HG3 . 16935 1 386 . 1 1 44 44 ARG C C 13 176.616 0.1 . 1 . . . . 700 ARG C . 16935 1 387 . 1 1 44 44 ARG CA C 13 57.270 0.1 . 1 . . . . 700 ARG CA . 16935 1 388 . 1 1 44 44 ARG CB C 13 30.543 0.1 . 1 . . . . 700 ARG CB . 16935 1 389 . 1 1 44 44 ARG CD C 13 43.485 0.1 . 1 . . . . 700 ARG CD . 16935 1 390 . 1 1 44 44 ARG CG C 13 27.550 0.1 . 1 . . . . 700 ARG CG . 16935 1 391 . 1 1 44 44 ARG N N 15 120.780 0.1 . 1 . . . . 700 ARG N . 16935 1 392 . 1 1 45 45 TYR H H 1 8.047 0.02 . 1 . . . . 701 TYR H . 16935 1 393 . 1 1 45 45 TYR HA H 1 4.583 0.02 . 1 . . . . 701 TYR HA . 16935 1 394 . 1 1 45 45 TYR HB2 H 1 3.196 0.02 . 2 . . . . 701 TYR HB2 . 16935 1 395 . 1 1 45 45 TYR HB3 H 1 2.944 0.02 . 2 . . . . 701 TYR HB3 . 16935 1 396 . 1 1 45 45 TYR HD1 H 1 7.141 0.02 . 1 . . . . 701 TYR HD1 . 16935 1 397 . 1 1 45 45 TYR HD2 H 1 7.141 0.02 . 1 . . . . 701 TYR HD2 . 16935 1 398 . 1 1 45 45 TYR HE1 H 1 6.819 0.02 . 1 . . . . 701 TYR HE1 . 16935 1 399 . 1 1 45 45 TYR HE2 H 1 6.819 0.02 . 1 . . . . 701 TYR HE2 . 16935 1 400 . 1 1 45 45 TYR C C 13 175.787 0.1 . 1 . . . . 701 TYR C . 16935 1 401 . 1 1 45 45 TYR CA C 13 58.545 0.1 . 1 . . . . 701 TYR CA . 16935 1 402 . 1 1 45 45 TYR CB C 13 39.518 0.1 . 1 . . . . 701 TYR CB . 16935 1 403 . 1 1 45 45 TYR CD1 C 13 133.083 0.1 . 1 . . . . 701 TYR CD1 . 16935 1 404 . 1 1 45 45 TYR CE1 C 13 118.329 0.1 . 1 . . . . 701 TYR CE1 . 16935 1 405 . 1 1 45 45 TYR N N 15 118.360 0.1 . 1 . . . . 701 TYR N . 16935 1 406 . 1 1 46 46 SER H H 1 8.036 0.02 . 1 . . . . 702 SER H . 16935 1 407 . 1 1 46 46 SER HA H 1 4.460 0.02 . 1 . . . . 702 SER HA . 16935 1 408 . 1 1 46 46 SER HB3 H 1 3.923 0.02 . 2 . . . . 702 SER HB3 . 16935 1 409 . 1 1 46 46 SER C C 13 174.487 0.1 . 1 . . . . 702 SER C . 16935 1 410 . 1 1 46 46 SER CA C 13 58.701 0.1 . 1 . . . . 702 SER CA . 16935 1 411 . 1 1 46 46 SER CB C 13 64.077 0.1 . 1 . . . . 702 SER CB . 16935 1 412 . 1 1 46 46 SER N N 15 115.413 0.1 . 1 . . . . 702 SER N . 16935 1 413 . 1 1 47 47 ARG H H 1 8.245 0.02 . 1 . . . . 703 ARG H . 16935 1 414 . 1 1 47 47 ARG HA H 1 4.500 0.02 . 1 . . . . 703 ARG HA . 16935 1 415 . 1 1 47 47 ARG HB2 H 1 1.986 0.02 . 2 . . . . 703 ARG HB2 . 16935 1 416 . 1 1 47 47 ARG HB3 H 1 1.863 0.02 . 2 . . . . 703 ARG HB3 . 16935 1 417 . 1 1 47 47 ARG HD3 H 1 3.248 0.02 . 2 . . . . 703 ARG HD3 . 16935 1 418 . 1 1 47 47 ARG HG3 H 1 1.706 0.02 . 2 . . . . 703 ARG HG3 . 16935 1 419 . 1 1 47 47 ARG C C 13 176.602 0.1 . 1 . . . . 703 ARG C . 16935 1 420 . 1 1 47 47 ARG CA C 13 56.224 0.1 . 1 . . . . 703 ARG CA . 16935 1 421 . 1 1 47 47 ARG CB C 13 30.964 0.1 . 1 . . . . 703 ARG CB . 16935 1 422 . 1 1 47 47 ARG CD C 13 43.485 0.1 . 1 . . . . 703 ARG CD . 16935 1 423 . 1 1 47 47 ARG CG C 13 27.465 0.1 . 1 . . . . 703 ARG CG . 16935 1 424 . 1 1 47 47 ARG N N 15 122.448 0.1 . 1 . . . . 703 ARG N . 16935 1 425 . 1 1 48 48 THR H H 1 8.296 0.02 . 1 . . . . 704 THR H . 16935 1 426 . 1 1 48 48 THR HA H 1 4.421 0.02 . 1 . . . . 704 THR HA . 16935 1 427 . 1 1 48 48 THR HB H 1 4.415 0.02 . 1 . . . . 704 THR HB . 16935 1 428 . 1 1 48 48 THR HG21 H 1 1.267 0.02 . 1 . . . . 704 THR QG2 . 16935 1 429 . 1 1 48 48 THR HG22 H 1 1.267 0.02 . 1 . . . . 704 THR QG2 . 16935 1 430 . 1 1 48 48 THR HG23 H 1 1.267 0.02 . 1 . . . . 704 THR QG2 . 16935 1 431 . 1 1 48 48 THR C C 13 175.000 0.1 . 1 . . . . 704 THR C . 16935 1 432 . 1 1 48 48 THR CA C 13 62.397 0.1 . 1 . . . . 704 THR CA . 16935 1 433 . 1 1 48 48 THR CB C 13 70.090 0.1 . 1 . . . . 704 THR CB . 16935 1 434 . 1 1 48 48 THR CG2 C 13 21.813 0.1 . 1 . . . . 704 THR CG2 . 16935 1 435 . 1 1 48 48 THR N N 15 115.540 0.1 . 1 . . . . 704 THR N . 16935 1 436 . 1 1 49 49 GLU H H 1 8.559 0.02 . 1 . . . . 705 GLU H . 16935 1 437 . 1 1 49 49 GLU HA H 1 4.367 0.02 . 1 . . . . 705 GLU HA . 16935 1 438 . 1 1 49 49 GLU HB2 H 1 2.100 0.02 . 2 . . . . 705 GLU HB2 . 16935 1 439 . 1 1 49 49 GLU HB3 H 1 2.000 0.02 . 2 . . . . 705 GLU HB3 . 16935 1 440 . 1 1 49 49 GLU HG3 H 1 2.319 0.02 . 2 . . . . 705 GLU HG3 . 16935 1 441 . 1 1 49 49 GLU C C 13 177.021 0.1 . 1 . . . . 705 GLU C . 16935 1 442 . 1 1 49 49 GLU CA C 13 57.136 0.1 . 1 . . . . 705 GLU CA . 16935 1 443 . 1 1 49 49 GLU CB C 13 30.647 0.1 . 1 . . . . 705 GLU CB . 16935 1 444 . 1 1 49 49 GLU CG C 13 36.576 0.1 . 1 . . . . 705 GLU CG . 16935 1 445 . 1 1 49 49 GLU N N 15 123.778 0.1 . 1 . . . . 705 GLU N . 16935 1 446 . 1 1 50 50 GLY H H 1 8.498 0.02 . 1 . . . . 706 GLY H . 16935 1 447 . 1 1 50 50 GLY HA3 H 1 4.029 0.02 . 2 . . . . 706 GLY HA3 . 16935 1 448 . 1 1 50 50 GLY C C 13 175.000 0.1 . 1 . . . . 706 GLY C . 16935 1 449 . 1 1 50 50 GLY CA C 13 45.581 0.1 . 1 . . . . 706 GLY CA . 16935 1 450 . 1 1 50 50 GLY N N 15 110.219 0.1 . 1 . . . . 706 GLY N . 16935 1 451 . 1 1 51 51 SER H H 1 8.236 0.02 . 1 . . . . 707 SER H . 16935 1 452 . 1 1 51 51 SER HA H 1 4.502 0.02 . 1 . . . . 707 SER HA . 16935 1 453 . 1 1 51 51 SER HB3 H 1 3.912 0.02 . 2 . . . . 707 SER HB3 . 16935 1 454 . 1 1 51 51 SER C C 13 174.530 0.1 . 1 . . . . 707 SER C . 16935 1 455 . 1 1 51 51 SER CA C 13 58.860 0.1 . 1 . . . . 707 SER CA . 16935 1 456 . 1 1 51 51 SER CB C 13 64.037 0.1 . 1 . . . . 707 SER CB . 16935 1 457 . 1 1 51 51 SER N N 15 115.571 0.1 . 1 . . . . 707 SER N . 16935 1 458 . 1 1 52 52 LEU H H 1 8.538 0.02 . 1 . . . . 708 LEU H . 16935 1 459 . 1 1 52 52 LEU HB3 H 1 1.713 0.02 . 2 . . . . 708 LEU HB3 . 16935 1 460 . 1 1 52 52 LEU CA C 13 55.642 0.1 . 1 . . . . 708 LEU CA . 16935 1 461 . 1 1 52 52 LEU CB C 13 41.499 0.1 . 1 . . . . 708 LEU CB . 16935 1 462 . 1 1 52 52 LEU N N 15 124.010 0.1 . 1 . . . . 708 LEU N . 16935 1 463 . 1 1 53 53 ASP H H 1 8.259 0.02 . 1 . . . . 709 ASP H . 16935 1 464 . 1 1 53 53 ASP HA H 1 4.682 0.02 . 1 . . . . 709 ASP HA . 16935 1 465 . 1 1 53 53 ASP HB3 H 1 2.655 0.02 . 2 . . . . 709 ASP HB3 . 16935 1 466 . 1 1 53 53 ASP C C 13 177.033 0.1 . 1 . . . . 709 ASP C . 16935 1 467 . 1 1 53 53 ASP CA C 13 54.666 0.1 . 1 . . . . 709 ASP CA . 16935 1 468 . 1 1 53 53 ASP CB C 13 41.612 0.1 . 1 . . . . 709 ASP CB . 16935 1 469 . 1 1 53 53 ASP N N 15 120.156 0.1 . 1 . . . . 709 ASP N . 16935 1 470 . 1 1 54 54 GLY H H 1 8.298 0.02 . 1 . . . . 710 GLY H . 16935 1 471 . 1 1 54 54 GLY HA2 H 1 4.004 0.02 . 2 . . . . 710 GLY HA2 . 16935 1 472 . 1 1 54 54 GLY HA3 H 1 4.097 0.02 . 2 . . . . 710 GLY HA3 . 16935 1 473 . 1 1 54 54 GLY C C 13 174.138 0.1 . 1 . . . . 710 GLY C . 16935 1 474 . 1 1 54 54 GLY CA C 13 46.056 0.1 . 1 . . . . 710 GLY CA . 16935 1 475 . 1 1 54 54 GLY N N 15 109.289 0.1 . 1 . . . . 710 GLY N . 16935 1 476 . 1 1 55 55 THR H H 1 7.780 0.02 . 1 . . . . 711 THR H . 16935 1 477 . 1 1 55 55 THR CA C 13 63.751 0.1 . 1 . . . . 711 THR CA . 16935 1 478 . 1 1 55 55 THR CB C 13 71.134 0.1 . 1 . . . . 711 THR CB . 16935 1 479 . 1 1 55 55 THR N N 15 118.328 0.1 . 1 . . . . 711 THR N . 16935 1 stop_ save_