data_15231 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15231 _Entry.Title ; ErbB2TM ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-05-02 _Entry.Accession_date 2007-05-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'structure of ErbB2 TM domain dimer' _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 Konstantin Mineev . S. . 15231 2 Eduard Bocharov . V. . 15231 3 Eugenia Mineeva . A. . 15231 4 Pavel Volynsky . E. . 15231 5 Alexander Arseniev . S. . 15231 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Shemyakin Institute of bioorganic Chemistry, Moscow' . 15231 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15231 coupling_constants 1 15231 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 160 15231 '15N chemical shifts' 40 15231 '1H chemical shifts' 333 15231 'coupling constants' 38 15231 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 3 . . 2009-02-04 2007-05-02 update BMRB 'correction of coupling table' 15231 2 . . 2008-07-02 2007-05-02 update BMRB 'complete entry citation' 15231 1 . . 2008-02-20 2007-05-02 original author 'original release' 15231 stop_ save_ ############### # Citations # ############### save_citation1 _Citation.Sf_category citations _Citation.Sf_framecode citation1 _Citation.Entry_ID 15231 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18178548 _Citation.Full_citation . _Citation.Title 'Spatial structure of the dimeric transmembrane domain of the growth factor receptor ErbB2 presumably corresponding to the receptor active state' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 283 _Citation.Journal_issue 11 _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 6950 _Citation.Page_last 6956 _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 Eduard Bocharov . V. . 15231 1 2 Konstantin Mineev . S. . 15231 1 3 Pavel Volynsky . E. . 15231 1 4 Y. Ermolyuk . S. . 15231 1 5 E. Tkach . N. . 15231 1 6 A. Sobol . G. . 15231 1 7 V. Chupin . V. . 15231 1 8 M. Kirpichnikov . P. . 15231 1 9 R. Efremov . G. . 15231 1 10 Alexander Arseniev . S. . 15231 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ErbB2 15231 1 'membrane dimer' 15231 1 'protein kinase recepor' 15231 1 'solution NMR' 15231 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15231 _Assembly.ID 1 _Assembly.Name 'ErbB2 dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . _Assembly.Enzyme_commission_number . _Assembly.Details 'ErbB2 transmembrane segment dimer' _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 'ErbB2 chain A' 1 $ErbB2 A . yes native no no 1 . . 15231 1 2 'ErbB2 chain B' 1 $ErbB2 A . yes native no no 1 . . 15231 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ErbB2 _Entity.Sf_category entity _Entity.Sf_framecode ErbB2 _Entity.Entry_ID 15231 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ErbB2 _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 ; GCPAEQRASPLTSIISAVVG ILLVVVLGVVFGILIKRRQQ KIRK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 PDB 2JWA . "Erbb2 Transmembrane Segment Dimer Spatial Structure" . . . . . 100.00 44 100.00 100.00 1.99e-19 . . . . 15231 1 2 no PDB 2KS1 . "Heterodimeric Association Of Transmembrane Domains Of Erbb1 Receptors Enabling Kinase Activation" . . . . . 100.00 44 100.00 100.00 1.99e-19 . . . . 15231 1 3 no DBJ BAG58195 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 1240 100.00 100.00 5.43e-19 . . . . 15231 1 4 no DBJ BAG62073 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 979 100.00 100.00 7.05e-19 . . . . 15231 1 5 no DBJ BAJ17684 . "v-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog [synthetic construct]" . . . . . 100.00 1352 100.00 100.00 7.98e-19 . . . . 15231 1 6 no EMBL CAA27060 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 1255 100.00 100.00 6.43e-19 . . . . 15231 1 7 no GB AAA75493 . "HER2 receptor [Homo sapiens]" . . . . . 100.00 1255 97.73 100.00 1.04e-18 . . . . 15231 1 8 no GB AAI56756 . "V-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog (avian) [synthetic const" . . . . . 100.00 1255 100.00 100.00 6.43e-19 . . . . 15231 1 9 no GB AAI67147 . "V-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog (avian) [Homo sapiens]" . . . . . 100.00 1255 100.00 100.00 6.43e-19 . . . . 15231 1 10 no GB AAO18082 . "v-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog (avian) [Homo sapiens]" . . . . . 100.00 1255 100.00 100.00 6.43e-19 . . . . 15231 1 11 no GB AAX40997 . "v-erb-b2 erythroblastic leukemia viral oncogene-like 2 [synthetic construct]" . . . . . 100.00 1256 100.00 100.00 6.56e-19 . . . . 15231 1 12 no PRF 1202345A . "gene c-erbB2" . . . . . 100.00 1255 100.00 100.00 6.43e-19 . . . . 15231 1 13 no REF NP_001005862 . "receptor tyrosine-protein kinase erbB-2 isoform b [Homo sapiens]" . . . . . 100.00 1225 100.00 100.00 6.12e-19 . . . . 15231 1 14 no REF NP_001276865 . "receptor tyrosine-protein kinase erbB-2 isoform c [Homo sapiens]" . . . . . 100.00 1240 100.00 100.00 5.43e-19 . . . . 15231 1 15 no REF NP_001276866 . "receptor tyrosine-protein kinase erbB-2 isoform d precursor [Homo sapiens]" . . . . . 100.00 1055 100.00 100.00 7.99e-19 . . . . 15231 1 16 no REF NP_004439 . "receptor tyrosine-protein kinase erbB-2 isoform a precursor [Homo sapiens]" . . . . . 100.00 1255 100.00 100.00 6.43e-19 . . . . 15231 1 17 no REF XP_001090319 . "PREDICTED: receptor tyrosine-protein kinase erbB-2 isoform 1 [Macaca mulatta]" . . . . . 100.00 1225 100.00 100.00 6.55e-19 . . . . 15231 1 18 no SP P04626 . "RecName: Full=Receptor tyrosine-protein kinase erbB-2; AltName: Full=Metastatic lymph node gene 19 protein; Short=MLN 19; AltNa" . . . . . 100.00 1255 100.00 100.00 6.43e-19 . . . . 15231 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'neureguline receptor' 15231 1 'protein kinase receptor' 15231 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 41 GLY . 15231 1 2 42 CYS . 15231 1 3 43 PRO . 15231 1 4 44 ALA . 15231 1 5 45 GLU . 15231 1 6 46 GLN . 15231 1 7 47 ARG . 15231 1 8 48 ALA . 15231 1 9 49 SER . 15231 1 10 50 PRO . 15231 1 11 51 LEU . 15231 1 12 52 THR . 15231 1 13 53 SER . 15231 1 14 54 ILE . 15231 1 15 55 ILE . 15231 1 16 56 SER . 15231 1 17 57 ALA . 15231 1 18 58 VAL . 15231 1 19 59 VAL . 15231 1 20 60 GLY . 15231 1 21 61 ILE . 15231 1 22 62 LEU . 15231 1 23 63 LEU . 15231 1 24 64 VAL . 15231 1 25 65 VAL . 15231 1 26 66 VAL . 15231 1 27 67 LEU . 15231 1 28 68 GLY . 15231 1 29 69 VAL . 15231 1 30 70 VAL . 15231 1 31 71 PHE . 15231 1 32 72 GLY . 15231 1 33 73 ILE . 15231 1 34 74 LEU . 15231 1 35 75 ILE . 15231 1 36 76 LYS . 15231 1 37 77 ARG . 15231 1 38 78 ARG . 15231 1 39 79 GLN . 15231 1 40 80 GLN . 15231 1 41 81 LYS . 15231 1 42 82 ILE . 15231 1 43 83 ARG . 15231 1 44 84 LYS . 15231 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 15231 1 . CYS 2 2 15231 1 . PRO 3 3 15231 1 . ALA 4 4 15231 1 . GLU 5 5 15231 1 . GLN 6 6 15231 1 . ARG 7 7 15231 1 . ALA 8 8 15231 1 . SER 9 9 15231 1 . PRO 10 10 15231 1 . LEU 11 11 15231 1 . THR 12 12 15231 1 . SER 13 13 15231 1 . ILE 14 14 15231 1 . ILE 15 15 15231 1 . SER 16 16 15231 1 . ALA 17 17 15231 1 . VAL 18 18 15231 1 . VAL 19 19 15231 1 . GLY 20 20 15231 1 . ILE 21 21 15231 1 . LEU 22 22 15231 1 . LEU 23 23 15231 1 . VAL 24 24 15231 1 . VAL 25 25 15231 1 . VAL 26 26 15231 1 . LEU 27 27 15231 1 . GLY 28 28 15231 1 . VAL 29 29 15231 1 . VAL 30 30 15231 1 . PHE 31 31 15231 1 . GLY 32 32 15231 1 . ILE 33 33 15231 1 . LEU 34 34 15231 1 . ILE 35 35 15231 1 . LYS 36 36 15231 1 . ARG 37 37 15231 1 . ARG 38 38 15231 1 . GLN 39 39 15231 1 . GLN 40 40 15231 1 . LYS 41 41 15231 1 . ILE 42 42 15231 1 . ARG 43 43 15231 1 . LYS 44 44 15231 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 15231 _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 $ErbB2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15231 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 15231 _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 $ErbB2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . none . . . . . . 15231 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15231 _Sample.ID 1 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details 'DHPC/DMPC bicelle' _Sample.Aggregate_sample_number 2 _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 ErbB2 [U-15N] . . 1 $ErbB2 . . 2.0 . . mM . . . . 15231 1 2 DHPC [U-2H] . . . . . . 64 . . mM . . . . 15231 1 3 DMPC [U-2H] . . . . . . 16 . . mM . . . . 15231 1 4 D2O . . . . . . . 5 . . % . . . . 15231 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15231 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15231 _Sample.ID 2 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details 'DHPC/DMPC bicelle, 15N,13C labeled' _Sample.Aggregate_sample_number 2 _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 ErbB2 '[U-13C; U-15N]' . . 1 $ErbB2 . . 2.0 . . mM . . . . 15231 2 2 DHPC [U-2H] . . . . . . 64 . . mM . . . . 15231 2 3 DMPC [U-2H] . . . . . . 16 . . mM . . . . 15231 2 4 D2O . . . . . . . 5 . . % . . . . 15231 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15231 2 stop_ save_ save_heterodimer _Sample.Sf_category sample _Sample.Sf_framecode heterodimer _Sample.Entry_ID 15231 _Sample.ID 3 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details 'DHPC/DMPC bicelle, heterodimer of 15N,13C-labeled and unlabeled petide' _Sample.Aggregate_sample_number 2 _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 ErbB2 '[U-13C; U-15N]' . . 1 $ErbB2 . . 1.0 . . mM . . . . 15231 3 2 DHPC [U-2H] . . . . . . 64 . . mM . . . . 15231 3 3 DMPC [U-2H] . . . . . . 16 . . mM . . . . 15231 3 4 ErbB2 'natural abundance' . . 1 $ErbB2 . . 1.0 . . mM . . . . 15231 3 5 D2O . . . . . . . 5 . . % . . . . 15231 3 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15231 3 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 15231 _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 5.0 . pH 15231 1 pressure 1 . atm 15231 1 temperature 313 . K 15231 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15231 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15231 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15231 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 15231 _Software.ID 2 _Software.Name CARA _Software.Version 1.8.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Wutrich, Keller' . . 15231 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15231 2 'data analysis' 15231 2 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 15231 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _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 15231 _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 Varian Unity . 600 . . . 15231 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 15231 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15231 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15231 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15231 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15231 1 5 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15231 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15231 1 7 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15231 1 8 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15231 1 9 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15231 1 10 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15231 1 11 3D-C13-CHIRP-NOESY no . . . . . . . . . . 3 $heterodimer isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15231 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 15231 _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 water protons . . . . ppm 4.65 na indirect 0.251449530 . . . . . . . . . 15231 1 H 1 water protons . . . . ppm 4.65 na direct 1.0 . . . . . . . . . 15231 1 N 15 water protons . . . . ppm 4.65 na indirect 0.101329118 . . . . . . . . . 15231 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 15231 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '3D 1H-15N NOESY' . . . 15231 1 4 '3D 1H-15N TOCSY' . . . 15231 1 6 '3D HCCH-TOCSY' . . . 15231 1 7 '3D HNCA' . . . 15231 1 8 '3D HN(CO)CA' . . . 15231 1 9 '3D HNHA' . . . 15231 1 10 '3D HNHB' . . . 15231 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 2 $CARA . . 15231 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 1 1 GLY HA2 H 1 3.911 0.02 . 2 . . . . 41 GLY HA2 . 15231 1 2 . 1 1 1 1 GLY HA3 H 1 3.911 0.02 . 2 . . . . 41 GLY HA3 . 15231 1 3 . 1 1 1 1 GLY CA C 13 41.195 0.3 . 1 . . . . 41 GLY CA . 15231 1 4 . 1 1 2 2 CYS HA H 1 4.9 0.02 . 1 . . . . 42 CYS HA . 15231 1 5 . 1 1 2 2 CYS HB2 H 1 3 0.02 . 2 . . . . 42 CYS HB2 . 15231 1 6 . 1 1 2 2 CYS HB3 H 1 3 0.02 . 2 . . . . 42 CYS HB3 . 15231 1 7 . 1 1 2 2 CYS CA C 13 54.181 0.3 . 1 . . . . 42 CYS CA . 15231 1 8 . 1 1 2 2 CYS CB C 13 25.454 0.3 . 1 . . . . 42 CYS CB . 15231 1 9 . 1 1 3 3 PRO HA H 1 4.455 0.02 . 1 . . . . 43 PRO HA . 15231 1 10 . 1 1 3 3 PRO HB2 H 1 2.394 0.02 . 2 . . . . 43 PRO HB2 . 15231 1 11 . 1 1 3 3 PRO HB3 H 1 1.995 0.02 . 2 . . . . 43 PRO HB3 . 15231 1 12 . 1 1 3 3 PRO HD2 H 1 3.82 0.02 . 2 . . . . 43 PRO HD2 . 15231 1 13 . 1 1 3 3 PRO HD3 H 1 3.901 0.02 . 2 . . . . 43 PRO HD3 . 15231 1 14 . 1 1 3 3 PRO HG2 H 1 2.08 0.02 . 2 . . . . 43 PRO HG2 . 15231 1 15 . 1 1 3 3 PRO HG3 H 1 2.08 0.02 . 2 . . . . 43 PRO HG3 . 15231 1 16 . 1 1 3 3 PRO CA C 13 61.612 0.3 . 1 . . . . 43 PRO CA . 15231 1 17 . 1 1 3 3 PRO CB C 13 29.769 0.3 . 1 . . . . 43 PRO CB . 15231 1 18 . 1 1 3 3 PRO CD C 13 48.709 0.3 . 1 . . . . 43 PRO CD . 15231 1 19 . 1 1 3 3 PRO CG C 13 25.104 0.3 . 1 . . . . 43 PRO CG . 15231 1 20 . 1 1 4 4 ALA H H 1 8.299 0.02 . 1 . . . . 44 ALA H . 15231 1 21 . 1 1 4 4 ALA HA H 1 4.293 0.02 . 1 . . . . 44 ALA HA . 15231 1 22 . 1 1 4 4 ALA HB1 H 1 1.424 0.02 . 1 . . . . 44 ALA QB . 15231 1 23 . 1 1 4 4 ALA HB2 H 1 1.424 0.02 . 1 . . . . 44 ALA QB . 15231 1 24 . 1 1 4 4 ALA HB3 H 1 1.424 0.02 . 1 . . . . 44 ALA QB . 15231 1 25 . 1 1 4 4 ALA CA C 13 50.783 0.3 . 1 . . . . 44 ALA CA . 15231 1 26 . 1 1 4 4 ALA CB C 13 16.991 0.3 . 1 . . . . 44 ALA CB . 15231 1 27 . 1 1 4 4 ALA N N 15 123.371 0.3 . 1 . . . . 44 ALA N . 15231 1 28 . 1 1 5 5 GLU H H 1 8.286 0.02 . 1 . . . . 45 GLU H . 15231 1 29 . 1 1 5 5 GLU HA H 1 4.287 0.02 . 1 . . . . 45 GLU HA . 15231 1 30 . 1 1 5 5 GLU HB2 H 1 2.154 0.02 . 2 . . . . 45 GLU HB2 . 15231 1 31 . 1 1 5 5 GLU HB3 H 1 2.154 0.02 . 2 . . . . 45 GLU HB3 . 15231 1 32 . 1 1 5 5 GLU HG2 H 1 2.48 0.02 . 2 . . . . 45 GLU HG2 . 15231 1 33 . 1 1 5 5 GLU CA C 13 54.562 0.3 . 1 . . . . 45 GLU CA . 15231 1 34 . 1 1 5 5 GLU CB C 13 27.229 0.3 . 1 . . . . 45 GLU CB . 15231 1 35 . 1 1 5 5 GLU CG C 13 31.766 0.3 . 1 . . . . 45 GLU CG . 15231 1 36 . 1 1 5 5 GLU N N 15 118.952 0.3 . 1 . . . . 45 GLU N . 15231 1 37 . 1 1 6 6 GLN H H 1 8.256 0.02 . 1 . . . . 46 GLN H . 15231 1 38 . 1 1 6 6 GLN HA H 1 4.413 0.02 . 1 . . . . 46 GLN HA . 15231 1 39 . 1 1 6 6 GLN HB2 H 1 2.402 0.02 . 2 . . . . 46 GLN HB2 . 15231 1 40 . 1 1 6 6 GLN HB3 H 1 2.402 0.02 . 2 . . . . 46 GLN HB3 . 15231 1 41 . 1 1 6 6 GLN HG2 H 1 2.154 0.02 . 2 . . . . 46 GLN HG2 . 15231 1 42 . 1 1 6 6 GLN HG3 H 1 2.025 0.02 . 2 . . . . 46 GLN HG3 . 15231 1 43 . 1 1 6 6 GLN CA C 13 53.791 0.3 . 1 . . . . 46 GLN CA . 15231 1 44 . 1 1 6 6 GLN CB C 13 31.719 0.3 . 1 . . . . 46 GLN CB . 15231 1 45 . 1 1 6 6 GLN CG C 13 27.151 0.3 . 1 . . . . 46 GLN CG . 15231 1 46 . 1 1 6 6 GLN N N 15 121.13 0.3 . 1 . . . . 46 GLN N . 15231 1 47 . 1 1 7 7 ARG H H 1 8.239 0.02 . 1 . . . . 47 ARG H . 15231 1 48 . 1 1 7 7 ARG HA H 1 4.383 0.02 . 1 . . . . 47 ARG HA . 15231 1 49 . 1 1 7 7 ARG HB2 H 1 1.842 0.02 . 2 . . . . 47 ARG HB2 . 15231 1 50 . 1 1 7 7 ARG HB3 H 1 1.842 0.02 . 2 . . . . 47 ARG HB3 . 15231 1 51 . 1 1 7 7 ARG HD2 H 1 3.251 0.02 . 2 . . . . 47 ARG HD2 . 15231 1 52 . 1 1 7 7 ARG HD3 H 1 3.251 0.02 . 2 . . . . 47 ARG HD3 . 15231 1 53 . 1 1 7 7 ARG HG2 H 1 1.677 0.02 . 2 . . . . 47 ARG HG2 . 15231 1 54 . 1 1 7 7 ARG HG3 H 1 1.677 0.02 . 2 . . . . 47 ARG HG3 . 15231 1 55 . 1 1 7 7 ARG CA C 13 53.827 0.3 . 1 . . . . 47 ARG CA . 15231 1 56 . 1 1 7 7 ARG CB C 13 28.867 0.3 . 1 . . . . 47 ARG CB . 15231 1 57 . 1 1 7 7 ARG CD C 13 41.433 0.3 . 1 . . . . 47 ARG CD . 15231 1 58 . 1 1 7 7 ARG CG C 13 24.817 0.3 . 1 . . . . 47 ARG CG . 15231 1 59 . 1 1 7 7 ARG N N 15 121.921 0.3 . 1 . . . . 47 ARG N . 15231 1 60 . 1 1 8 8 ALA H H 1 8.279 0.02 . 1 . . . . 48 ALA H . 15231 1 61 . 1 1 8 8 ALA HA H 1 4.411 0.02 . 1 . . . . 48 ALA HA . 15231 1 62 . 1 1 8 8 ALA HB1 H 1 1.42 0.02 . 1 . . . . 48 ALA QB . 15231 1 63 . 1 1 8 8 ALA HB2 H 1 1.42 0.02 . 1 . . . . 48 ALA QB . 15231 1 64 . 1 1 8 8 ALA HB3 H 1 1.42 0.02 . 1 . . . . 48 ALA QB . 15231 1 65 . 1 1 8 8 ALA CA C 13 49.914 0.3 . 1 . . . . 48 ALA CA . 15231 1 66 . 1 1 8 8 ALA CB C 13 17.324 0.3 . 1 . . . . 48 ALA CB . 15231 1 67 . 1 1 8 8 ALA N N 15 124.575 0.3 . 1 . . . . 48 ALA N . 15231 1 68 . 1 1 9 9 SER H H 1 8.496 0.02 . 1 . . . . 49 SER H . 15231 1 69 . 1 1 9 9 SER HA H 1 4.833 0.02 . 1 . . . . 49 SER HA . 15231 1 70 . 1 1 9 9 SER HB2 H 1 4.101 0.02 . 2 . . . . 49 SER HB2 . 15231 1 71 . 1 1 9 9 SER HB3 H 1 3.96 0.02 . 2 . . . . 49 SER HB3 . 15231 1 72 . 1 1 9 9 SER CA C 13 54.025 0.3 . 1 . . . . 49 SER CA . 15231 1 73 . 1 1 9 9 SER CB C 13 61.650 0.3 . 1 . . . . 49 SER CB . 15231 1 74 . 1 1 9 9 SER N N 15 116.278 0.3 . 1 . . . . 49 SER N . 15231 1 75 . 1 1 10 10 PRO HA H 1 4.572 0.02 . 1 . . . . 50 PRO HA . 15231 1 76 . 1 1 10 10 PRO HB2 H 1 2.431 0.02 . 2 . . . . 50 PRO HB2 . 15231 1 77 . 1 1 10 10 PRO HB3 H 1 2.01 0.02 . 2 . . . . 50 PRO HB3 . 15231 1 78 . 1 1 10 10 PRO HD2 H 1 3.932 0.02 . 2 . . . . 50 PRO HD2 . 15231 1 79 . 1 1 10 10 PRO HD3 H 1 3.932 0.02 . 2 . . . . 50 PRO HD3 . 15231 1 80 . 1 1 10 10 PRO HG2 H 1 2.135 0.02 . 2 . . . . 50 PRO HG2 . 15231 1 81 . 1 1 10 10 PRO HG3 H 1 2.135 0.02 . 2 . . . . 50 PRO HG3 . 15231 1 82 . 1 1 10 10 PRO CA C 13 62.454 0.3 . 1 . . . . 50 PRO CA . 15231 1 83 . 1 1 10 10 PRO CB C 13 29.865 0.3 . 1 . . . . 50 PRO CB . 15231 1 84 . 1 1 10 10 PRO CD C 13 48.623 0.3 . 1 . . . . 50 PRO CD . 15231 1 85 . 1 1 10 10 PRO CG C 13 25.332 0.3 . 1 . . . . 50 PRO CG . 15231 1 86 . 1 1 11 11 LEU H H 1 8.221 0.02 . 1 . . . . 51 LEU H . 15231 1 87 . 1 1 11 11 LEU HA H 1 4.175 0.02 . 1 . . . . 51 LEU HA . 15231 1 88 . 1 1 11 11 LEU HB2 H 1 1.95 0.02 . 2 . . . . 51 LEU HB2 . 15231 1 89 . 1 1 11 11 LEU HB3 H 1 1.716 0.02 . 2 . . . . 51 LEU HB3 . 15231 1 90 . 1 1 11 11 LEU HD11 H 1 0.985 0.02 . 2 . . . . 51 LEU QD1 . 15231 1 91 . 1 1 11 11 LEU HD12 H 1 0.985 0.02 . 2 . . . . 51 LEU QD1 . 15231 1 92 . 1 1 11 11 LEU HD13 H 1 0.985 0.02 . 2 . . . . 51 LEU QD1 . 15231 1 93 . 1 1 11 11 LEU HG H 1 1.736 0.02 . 1 . . . . 51 LEU HG . 15231 1 94 . 1 1 11 11 LEU CA C 13 55.645 0.3 . 1 . . . . 51 LEU CA . 15231 1 95 . 1 1 11 11 LEU CB C 13 39.701 0.3 . 1 . . . . 51 LEU CB . 15231 1 96 . 1 1 11 11 LEU CD1 C 13 22.249 0.3 . 1 . . . . 51 LEU CD1 . 15231 1 97 . 1 1 11 11 LEU CG C 13 25.290 0.3 . 1 . . . . 51 LEU CG . 15231 1 98 . 1 1 11 11 LEU N N 15 118.096 0.3 . 1 . . . . 51 LEU N . 15231 1 99 . 1 1 12 12 THR H H 1 7.915 0.02 . 1 . . . . 52 THR H . 15231 1 100 . 1 1 12 12 THR HA H 1 3.891 0.02 . 1 . . . . 52 THR HA . 15231 1 101 . 1 1 12 12 THR HB H 1 4.327 0.02 . 1 . . . . 52 THR HB . 15231 1 102 . 1 1 12 12 THR HG21 H 1 1.298 0.02 . 1 . . . . 52 THR QG2 . 15231 1 103 . 1 1 12 12 THR HG22 H 1 1.298 0.02 . 1 . . . . 52 THR QG2 . 15231 1 104 . 1 1 12 12 THR HG23 H 1 1.298 0.02 . 1 . . . . 52 THR QG2 . 15231 1 105 . 1 1 12 12 THR CA C 13 64.074 0.3 . 1 . . . . 52 THR CA . 15231 1 106 . 1 1 12 12 THR CB C 13 66.030 0.3 . 1 . . . . 52 THR CB . 15231 1 107 . 1 1 12 12 THR CG2 C 13 20.283 0.3 . 1 . . . . 52 THR CG2 . 15231 1 108 . 1 1 12 12 THR N N 15 112.598 0.3 . 1 . . . . 52 THR N . 15231 1 109 . 1 1 13 13 SER H H 1 8.083 0.02 . 1 . . . . 53 SER H . 15231 1 110 . 1 1 13 13 SER HA H 1 4.293 0.02 . 1 . . . . 53 SER HA . 15231 1 111 . 1 1 13 13 SER HB2 H 1 4.077 0.02 . 2 . . . . 53 SER HB2 . 15231 1 112 . 1 1 13 13 SER HB3 H 1 3.979 0.02 . 2 . . . . 53 SER HB3 . 15231 1 113 . 1 1 13 13 SER CA C 13 59.932 0.3 . 1 . . . . 53 SER CA . 15231 1 114 . 1 1 13 13 SER CB C 13 60.734 0.3 . 1 . . . . 53 SER CB . 15231 1 115 . 1 1 13 13 SER N N 15 118.575 0.3 . 1 . . . . 53 SER N . 15231 1 116 . 1 1 14 14 ILE H H 1 7.945 0.02 . 1 . . . . 54 ILE H . 15231 1 117 . 1 1 14 14 ILE HA H 1 3.84 0.02 . 1 . . . . 54 ILE HA . 15231 1 118 . 1 1 14 14 ILE HB H 1 2.043 0.02 . 1 . . . . 54 ILE HB . 15231 1 119 . 1 1 14 14 ILE HD11 H 1 0.888 0.02 . 1 . . . . 54 ILE QD1 . 15231 1 120 . 1 1 14 14 ILE HD12 H 1 0.888 0.02 . 1 . . . . 54 ILE QD1 . 15231 1 121 . 1 1 14 14 ILE HD13 H 1 0.888 0.02 . 1 . . . . 54 ILE QD1 . 15231 1 122 . 1 1 14 14 ILE HG12 H 1 1.788 0.02 . 2 . . . . 54 ILE HG12 . 15231 1 123 . 1 1 14 14 ILE HG13 H 1 1.16 0.02 . 2 . . . . 54 ILE HG13 . 15231 1 124 . 1 1 14 14 ILE HG21 H 1 0.907 0.02 . 1 . . . . 54 ILE QG2 . 15231 1 125 . 1 1 14 14 ILE HG22 H 1 0.907 0.02 . 1 . . . . 54 ILE QG2 . 15231 1 126 . 1 1 14 14 ILE HG23 H 1 0.907 0.02 . 1 . . . . 54 ILE QG2 . 15231 1 127 . 1 1 14 14 ILE CA C 13 62.529 0.3 . 1 . . . . 54 ILE CA . 15231 1 128 . 1 1 14 14 ILE CB C 13 35.900 0.3 . 1 . . . . 54 ILE CB . 15231 1 129 . 1 1 14 14 ILE CD1 C 13 10.966 0.3 . 1 . . . . 54 ILE CD1 . 15231 1 130 . 1 1 14 14 ILE CG1 C 13 26.922 0.3 . 1 . . . . 54 ILE CG1 . 15231 1 131 . 1 1 14 14 ILE CG2 C 13 15.320 0.3 . 1 . . . . 54 ILE CG2 . 15231 1 132 . 1 1 14 14 ILE N N 15 121.309 0.3 . 1 . . . . 54 ILE N . 15231 1 133 . 1 1 15 15 ILE H H 1 8.309 0.02 . 1 . . . . 55 ILE H . 15231 1 134 . 1 1 15 15 ILE HA H 1 3.663 0.02 . 1 . . . . 55 ILE HA . 15231 1 135 . 1 1 15 15 ILE HB H 1 2 0.02 . 1 . . . . 55 ILE HB . 15231 1 136 . 1 1 15 15 ILE HD11 H 1 0.827 0.02 . 1 . . . . 55 ILE QD1 . 15231 1 137 . 1 1 15 15 ILE HD12 H 1 0.827 0.02 . 1 . . . . 55 ILE QD1 . 15231 1 138 . 1 1 15 15 ILE HD13 H 1 0.827 0.02 . 1 . . . . 55 ILE QD1 . 15231 1 139 . 1 1 15 15 ILE HG12 H 1 1.81 0.02 . 2 . . . . 55 ILE HG12 . 15231 1 140 . 1 1 15 15 ILE HG13 H 1 1.197 0.02 . 2 . . . . 55 ILE HG13 . 15231 1 141 . 1 1 15 15 ILE HG21 H 1 0.918 0.02 . 1 . . . . 55 ILE QG2 . 15231 1 142 . 1 1 15 15 ILE HG22 H 1 0.918 0.02 . 1 . . . . 55 ILE QG2 . 15231 1 143 . 1 1 15 15 ILE HG23 H 1 0.918 0.02 . 1 . . . . 55 ILE QG2 . 15231 1 144 . 1 1 15 15 ILE CA C 13 62.952 0.3 . 1 . . . . 55 ILE CA . 15231 1 145 . 1 1 15 15 ILE CB C 13 35.176 0.3 . 1 . . . . 55 ILE CB . 15231 1 146 . 1 1 15 15 ILE CD1 C 13 10.881 0.3 . 1 . . . . 55 ILE CD1 . 15231 1 147 . 1 1 15 15 ILE CG1 C 13 26.980 0.3 . 1 . . . . 55 ILE CG1 . 15231 1 148 . 1 1 15 15 ILE CG2 C 13 15.396 0.3 . 1 . . . . 55 ILE CG2 . 15231 1 149 . 1 1 15 15 ILE N N 15 118.915 0.3 . 1 . . . . 55 ILE N . 15231 1 150 . 1 1 16 16 SER H H 1 8.161 0.02 . 1 . . . . 56 SER H . 15231 1 151 . 1 1 16 16 SER HA H 1 4.046 0.02 . 1 . . . . 56 SER HA . 15231 1 152 . 1 1 16 16 SER HB2 H 1 3.811 0.02 . 2 . . . . 56 SER HB2 . 15231 1 153 . 1 1 16 16 SER HB3 H 1 3.811 0.02 . 2 . . . . 56 SER HB3 . 15231 1 154 . 1 1 16 16 SER CA C 13 60.791 0.3 . 1 . . . . 56 SER CA . 15231 1 155 . 1 1 16 16 SER CB C 13 60.730 0.3 . 1 . . . . 56 SER CB . 15231 1 156 . 1 1 16 16 SER N N 15 114.346 0.3 . 1 . . . . 56 SER N . 15231 1 157 . 1 1 17 17 ALA H H 1 7.796 0.02 . 1 . . . . 57 ALA H . 15231 1 158 . 1 1 17 17 ALA HA H 1 4.081 0.02 . 1 . . . . 57 ALA HA . 15231 1 159 . 1 1 17 17 ALA HB1 H 1 1.523 0.02 . 1 . . . . 57 ALA QB . 15231 1 160 . 1 1 17 17 ALA HB2 H 1 1.523 0.02 . 1 . . . . 57 ALA QB . 15231 1 161 . 1 1 17 17 ALA HB3 H 1 1.523 0.02 . 1 . . . . 57 ALA QB . 15231 1 162 . 1 1 17 17 ALA CA C 13 53.148 0.3 . 1 . . . . 57 ALA CA . 15231 1 163 . 1 1 17 17 ALA CB C 13 16.115 0.3 . 1 . . . . 57 ALA CB . 15231 1 164 . 1 1 17 17 ALA N N 15 122.545 0.3 . 1 . . . . 57 ALA N . 15231 1 165 . 1 1 18 18 VAL H H 1 8.217 0.02 . 1 . . . . 58 VAL H . 15231 1 166 . 1 1 18 18 VAL HA H 1 3.567 0.02 . 1 . . . . 58 VAL HA . 15231 1 167 . 1 1 18 18 VAL HB H 1 2.332 0.02 . 1 . . . . 58 VAL HB . 15231 1 168 . 1 1 18 18 VAL HG11 H 1 0.916 0.02 . 1 . . . . 58 VAL QG1 . 15231 1 169 . 1 1 18 18 VAL HG12 H 1 0.916 0.02 . 1 . . . . 58 VAL QG1 . 15231 1 170 . 1 1 18 18 VAL HG13 H 1 0.916 0.02 . 1 . . . . 58 VAL QG1 . 15231 1 171 . 1 1 18 18 VAL HG21 H 1 1.076 0.02 . 1 . . . . 58 VAL QG2 . 15231 1 172 . 1 1 18 18 VAL HG22 H 1 1.076 0.02 . 1 . . . . 58 VAL QG2 . 15231 1 173 . 1 1 18 18 VAL HG23 H 1 1.076 0.02 . 1 . . . . 58 VAL QG2 . 15231 1 174 . 1 1 18 18 VAL CA C 13 65.162 0.3 . 1 . . . . 58 VAL CA . 15231 1 175 . 1 1 18 18 VAL CB C 13 29.190 0.3 . 1 . . . . 58 VAL CB . 15231 1 176 . 1 1 18 18 VAL CG1 C 13 19.235 0.3 . 1 . . . . 58 VAL CG1 . 15231 1 177 . 1 1 18 18 VAL CG2 C 13 21.144 0.3 . 1 . . . . 58 VAL CG2 . 15231 1 178 . 1 1 18 18 VAL N N 15 116.433 0.3 . 1 . . . . 58 VAL N . 15231 1 179 . 1 1 19 19 VAL H H 1 8.506 0.02 . 1 . . . . 59 VAL H . 15231 1 180 . 1 1 19 19 VAL HA H 1 3.534 0.02 . 1 . . . . 59 VAL HA . 15231 1 181 . 1 1 19 19 VAL HB H 1 2.226 0.02 . 1 . . . . 59 VAL HB . 15231 1 182 . 1 1 19 19 VAL HG11 H 1 0.905 0.02 . 1 . . . . 59 VAL QG1 . 15231 1 183 . 1 1 19 19 VAL HG12 H 1 0.905 0.02 . 1 . . . . 59 VAL QG1 . 15231 1 184 . 1 1 19 19 VAL HG13 H 1 0.905 0.02 . 1 . . . . 59 VAL QG1 . 15231 1 185 . 1 1 19 19 VAL HG21 H 1 1.097 0.02 . 1 . . . . 59 VAL QG2 . 15231 1 186 . 1 1 19 19 VAL HG22 H 1 1.097 0.02 . 1 . . . . 59 VAL QG2 . 15231 1 187 . 1 1 19 19 VAL HG23 H 1 1.097 0.02 . 1 . . . . 59 VAL QG2 . 15231 1 188 . 1 1 19 19 VAL CA C 13 65.157 0.3 . 1 . . . . 59 VAL CA . 15231 1 189 . 1 1 19 19 VAL CB C 13 29.143 0.3 . 1 . . . . 59 VAL CB . 15231 1 190 . 1 1 19 19 VAL CG1 C 13 19.219 0.3 . 1 . . . . 59 VAL CG1 . 15231 1 191 . 1 1 19 19 VAL CG2 C 13 21.130 0.3 . 1 . . . . 59 VAL CG2 . 15231 1 192 . 1 1 19 19 VAL N N 15 118.116 0.3 . 1 . . . . 59 VAL N . 15231 1 193 . 1 1 20 20 GLY H H 1 8.4 0.02 . 1 . . . . 60 GLY H . 15231 1 194 . 1 1 20 20 GLY HA2 H 1 3.658 0.02 . 2 . . . . 60 GLY HA2 . 15231 1 195 . 1 1 20 20 GLY HA3 H 1 3.658 0.02 . 2 . . . . 60 GLY HA3 . 15231 1 196 . 1 1 20 20 GLY CA C 13 45.777 0.3 . 1 . . . . 60 GLY CA . 15231 1 197 . 1 1 20 20 GLY N N 15 106.075 0.3 . 1 . . . . 60 GLY N . 15231 1 198 . 1 1 21 21 ILE H H 1 8.329 0.02 . 1 . . . . 61 ILE H . 15231 1 199 . 1 1 21 21 ILE HA H 1 3.659 0.02 . 1 . . . . 61 ILE HA . 15231 1 200 . 1 1 21 21 ILE HB H 1 2.029 0.02 . 1 . . . . 61 ILE HB . 15231 1 201 . 1 1 21 21 ILE HD11 H 1 0.82 0.02 . 1 . . . . 61 ILE QD1 . 15231 1 202 . 1 1 21 21 ILE HD12 H 1 0.82 0.02 . 1 . . . . 61 ILE QD1 . 15231 1 203 . 1 1 21 21 ILE HD13 H 1 0.82 0.02 . 1 . . . . 61 ILE QD1 . 15231 1 204 . 1 1 21 21 ILE HG12 H 1 1.957 0.02 . 2 . . . . 61 ILE HG12 . 15231 1 205 . 1 1 21 21 ILE HG13 H 1 1.064 0.02 . 2 . . . . 61 ILE HG13 . 15231 1 206 . 1 1 21 21 ILE HG21 H 1 0.883 0.02 . 1 . . . . 61 ILE QG2 . 15231 1 207 . 1 1 21 21 ILE HG22 H 1 0.883 0.02 . 1 . . . . 61 ILE QG2 . 15231 1 208 . 1 1 21 21 ILE HG23 H 1 0.883 0.02 . 1 . . . . 61 ILE QG2 . 15231 1 209 . 1 1 21 21 ILE CA C 13 63.173 0.3 . 1 . . . . 61 ILE CA . 15231 1 210 . 1 1 21 21 ILE CB C 13 35.468 0.3 . 1 . . . . 61 ILE CB . 15231 1 211 . 1 1 21 21 ILE CD1 C 13 11.114 0.3 . 1 . . . . 61 ILE CD1 . 15231 1 212 . 1 1 21 21 ILE CG1 C 13 27.418 0.3 . 1 . . . . 61 ILE CG1 . 15231 1 213 . 1 1 21 21 ILE CG2 C 13 15.358 0.3 . 1 . . . . 61 ILE CG2 . 15231 1 214 . 1 1 21 21 ILE N N 15 119.873 0.3 . 1 . . . . 61 ILE N . 15231 1 215 . 1 1 22 22 LEU H H 1 8.29 0.02 . 1 . . . . 62 LEU H . 15231 1 216 . 1 1 22 22 LEU HA H 1 3.951 0.02 . 1 . . . . 62 LEU HA . 15231 1 217 . 1 1 22 22 LEU HB2 H 1 1.954 0.02 . 2 . . . . 62 LEU HB2 . 15231 1 218 . 1 1 22 22 LEU HB3 H 1 1.598 0.02 . 2 . . . . 62 LEU HB3 . 15231 1 219 . 1 1 22 22 LEU HD11 H 1 0.823 0.02 . 2 . . . . 62 LEU QD1 . 15231 1 220 . 1 1 22 22 LEU HD12 H 1 0.823 0.02 . 2 . . . . 62 LEU QD1 . 15231 1 221 . 1 1 22 22 LEU HD13 H 1 0.823 0.02 . 2 . . . . 62 LEU QD1 . 15231 1 222 . 1 1 22 22 LEU HD21 H 1 0.843 0.02 . 2 . . . . 62 LEU QD2 . 15231 1 223 . 1 1 22 22 LEU HD22 H 1 0.843 0.02 . 2 . . . . 62 LEU QD2 . 15231 1 224 . 1 1 22 22 LEU HD23 H 1 0.843 0.02 . 2 . . . . 62 LEU QD2 . 15231 1 225 . 1 1 22 22 LEU HG H 1 1.888 0.02 . 1 . . . . 62 LEU HG . 15231 1 226 . 1 1 22 22 LEU CA C 13 56.281 0.3 . 1 . . . . 62 LEU CA . 15231 1 227 . 1 1 22 22 LEU CB C 13 39.434 0.3 . 1 . . . . 62 LEU CB . 15231 1 228 . 1 1 22 22 LEU CD1 C 13 21.483 0.3 . 1 . . . . 62 LEU CD1 . 15231 1 229 . 1 1 22 22 LEU CD2 C 13 23.036 0.3 . 1 . . . . 62 LEU CD2 . 15231 1 230 . 1 1 22 22 LEU CG C 13 24.712 0.3 . 1 . . . . 62 LEU CG . 15231 1 231 . 1 1 22 22 LEU N N 15 118.925 0.3 . 1 . . . . 62 LEU N . 15231 1 232 . 1 1 23 23 LEU H H 1 8.504 0.02 . 1 . . . . 63 LEU H . 15231 1 233 . 1 1 23 23 LEU HA H 1 3.967 0.02 . 1 . . . . 63 LEU HA . 15231 1 234 . 1 1 23 23 LEU HB2 H 1 1.944 0.02 . 2 . . . . 63 LEU HB2 . 15231 1 235 . 1 1 23 23 LEU HB3 H 1 1.647 0.02 . 2 . . . . 63 LEU HB3 . 15231 1 236 . 1 1 23 23 LEU HD11 H 1 0.827 0.02 . 2 . . . . 63 LEU QD1 . 15231 1 237 . 1 1 23 23 LEU HD12 H 1 0.827 0.02 . 2 . . . . 63 LEU QD1 . 15231 1 238 . 1 1 23 23 LEU HD13 H 1 0.827 0.02 . 2 . . . . 63 LEU QD1 . 15231 1 239 . 1 1 23 23 LEU HD21 H 1 0.864 0.02 . 2 . . . . 63 LEU QD2 . 15231 1 240 . 1 1 23 23 LEU HD22 H 1 0.864 0.02 . 2 . . . . 63 LEU QD2 . 15231 1 241 . 1 1 23 23 LEU HD23 H 1 0.864 0.02 . 2 . . . . 63 LEU QD2 . 15231 1 242 . 1 1 23 23 LEU HG H 1 1.868 0.02 . 1 . . . . 63 LEU HG . 15231 1 243 . 1 1 23 23 LEU CA C 13 56.330 0.3 . 1 . . . . 63 LEU CA . 15231 1 244 . 1 1 23 23 LEU CB C 13 39.472 0.3 . 1 . . . . 63 LEU CB . 15231 1 245 . 1 1 23 23 LEU CD1 C 13 21.178 0.3 . 1 . . . . 63 LEU CD1 . 15231 1 246 . 1 1 23 23 LEU CD2 C 13 22.761 0.3 . 1 . . . . 63 LEU CD2 . 15231 1 247 . 1 1 23 23 LEU CG C 13 24.778 0.3 . 1 . . . . 63 LEU CG . 15231 1 248 . 1 1 23 23 LEU N N 15 117.697 0.3 . 1 . . . . 63 LEU N . 15231 1 249 . 1 1 24 24 VAL H H 1 7.961 0.02 . 1 . . . . 64 VAL H . 15231 1 250 . 1 1 24 24 VAL HA H 1 3.564 0.02 . 1 . . . . 64 VAL HA . 15231 1 251 . 1 1 24 24 VAL HB H 1 2.341 0.02 . 1 . . . . 64 VAL HB . 15231 1 252 . 1 1 24 24 VAL HG11 H 1 0.935 0.02 . 1 . . . . 64 VAL QG1 . 15231 1 253 . 1 1 24 24 VAL HG12 H 1 0.935 0.02 . 1 . . . . 64 VAL QG1 . 15231 1 254 . 1 1 24 24 VAL HG13 H 1 0.935 0.02 . 1 . . . . 64 VAL QG1 . 15231 1 255 . 1 1 24 24 VAL HG21 H 1 1.089 0.02 . 1 . . . . 64 VAL QG2 . 15231 1 256 . 1 1 24 24 VAL HG22 H 1 1.089 0.02 . 1 . . . . 64 VAL QG2 . 15231 1 257 . 1 1 24 24 VAL HG23 H 1 1.089 0.02 . 1 . . . . 64 VAL QG2 . 15231 1 258 . 1 1 24 24 VAL CA C 13 65.193 0.3 . 1 . . . . 64 VAL CA . 15231 1 259 . 1 1 24 24 VAL CB C 13 28.911 0.3 . 1 . . . . 64 VAL CB . 15231 1 260 . 1 1 24 24 VAL CG1 C 13 19.489 0.3 . 1 . . . . 64 VAL CG1 . 15231 1 261 . 1 1 24 24 VAL CG2 C 13 21.119 0.3 . 1 . . . . 64 VAL CG2 . 15231 1 262 . 1 1 24 24 VAL N N 15 117.823 0.3 . 1 . . . . 64 VAL N . 15231 1 263 . 1 1 25 25 VAL H H 1 8.271 0.02 . 1 . . . . 65 VAL H . 15231 1 264 . 1 1 25 25 VAL HA H 1 3.585 0.02 . 1 . . . . 65 VAL HA . 15231 1 265 . 1 1 25 25 VAL HB H 1 2.328 0.02 . 1 . . . . 65 VAL HB . 15231 1 266 . 1 1 25 25 VAL HG11 H 1 0.929 0.02 . 1 . . . . 65 VAL QG1 . 15231 1 267 . 1 1 25 25 VAL HG12 H 1 0.929 0.02 . 1 . . . . 65 VAL QG1 . 15231 1 268 . 1 1 25 25 VAL HG13 H 1 0.929 0.02 . 1 . . . . 65 VAL QG1 . 15231 1 269 . 1 1 25 25 VAL HG21 H 1 1.079 0.02 . 1 . . . . 65 VAL QG2 . 15231 1 270 . 1 1 25 25 VAL HG22 H 1 1.079 0.02 . 1 . . . . 65 VAL QG2 . 15231 1 271 . 1 1 25 25 VAL HG23 H 1 1.079 0.02 . 1 . . . . 65 VAL QG2 . 15231 1 272 . 1 1 25 25 VAL CA C 13 64.987 0.3 . 1 . . . . 65 VAL CA . 15231 1 273 . 1 1 25 25 VAL CB C 13 29.109 0.3 . 1 . . . . 65 VAL CB . 15231 1 274 . 1 1 25 25 VAL CG1 C 13 19.389 0.3 . 1 . . . . 65 VAL CG1 . 15231 1 275 . 1 1 25 25 VAL CG2 C 13 21.139 0.3 . 1 . . . . 65 VAL CG2 . 15231 1 276 . 1 1 25 25 VAL N N 15 118.965 0.3 . 1 . . . . 65 VAL N . 15231 1 277 . 1 1 26 26 VAL H H 1 8.525 0.02 . 1 . . . . 66 VAL H . 15231 1 278 . 1 1 26 26 VAL HA H 1 3.536 0.02 . 1 . . . . 66 VAL HA . 15231 1 279 . 1 1 26 26 VAL HB H 1 2.272 0.02 . 1 . . . . 66 VAL HB . 15231 1 280 . 1 1 26 26 VAL HG11 H 1 0.92 0.02 . 1 . . . . 66 VAL QG1 . 15231 1 281 . 1 1 26 26 VAL HG12 H 1 0.92 0.02 . 1 . . . . 66 VAL QG1 . 15231 1 282 . 1 1 26 26 VAL HG13 H 1 0.92 0.02 . 1 . . . . 66 VAL QG1 . 15231 1 283 . 1 1 26 26 VAL HG21 H 1 1.06 0.02 . 1 . . . . 66 VAL QG2 . 15231 1 284 . 1 1 26 26 VAL HG22 H 1 1.06 0.02 . 1 . . . . 66 VAL QG2 . 15231 1 285 . 1 1 26 26 VAL HG23 H 1 1.06 0.02 . 1 . . . . 66 VAL QG2 . 15231 1 286 . 1 1 26 26 VAL CA C 13 65.227 0.3 . 1 . . . . 66 VAL CA . 15231 1 287 . 1 1 26 26 VAL CB C 13 29.214 0.3 . 1 . . . . 66 VAL CB . 15231 1 288 . 1 1 26 26 VAL CG1 C 13 19.338 0.3 . 1 . . . . 66 VAL CG1 . 15231 1 289 . 1 1 26 26 VAL CG2 C 13 21.106 0.3 . 1 . . . . 66 VAL CG2 . 15231 1 290 . 1 1 26 26 VAL N N 15 117.996 0.3 . 1 . . . . 66 VAL N . 15231 1 291 . 1 1 27 27 LEU H H 1 8.52 0.02 . 1 . . . . 67 LEU H . 15231 1 292 . 1 1 27 27 LEU HA H 1 3.95 0.02 . 1 . . . . 67 LEU HA . 15231 1 293 . 1 1 27 27 LEU HB2 H 1 1.971 0.02 . 2 . . . . 67 LEU HB2 . 15231 1 294 . 1 1 27 27 LEU HB3 H 1 1.419 0.02 . 2 . . . . 67 LEU HB3 . 15231 1 295 . 1 1 27 27 LEU HD11 H 1 0.829 0.02 . 2 . . . . 67 LEU QD1 . 15231 1 296 . 1 1 27 27 LEU HD12 H 1 0.829 0.02 . 2 . . . . 67 LEU QD1 . 15231 1 297 . 1 1 27 27 LEU HD13 H 1 0.829 0.02 . 2 . . . . 67 LEU QD1 . 15231 1 298 . 1 1 27 27 LEU HD21 H 1 0.859 0.02 . 2 . . . . 67 LEU QD2 . 15231 1 299 . 1 1 27 27 LEU HD22 H 1 0.859 0.02 . 2 . . . . 67 LEU QD2 . 15231 1 300 . 1 1 27 27 LEU HD23 H 1 0.859 0.02 . 2 . . . . 67 LEU QD2 . 15231 1 301 . 1 1 27 27 LEU HG H 1 1.868 0.02 . 1 . . . . 67 LEU HG . 15231 1 302 . 1 1 27 27 LEU CA C 13 56.086 0.3 . 1 . . . . 67 LEU CA . 15231 1 303 . 1 1 27 27 LEU CB C 13 39.161 0.3 . 1 . . . . 67 LEU CB . 15231 1 304 . 1 1 27 27 LEU CD1 C 13 21.037 0.3 . 1 . . . . 67 LEU CD1 . 15231 1 305 . 1 1 27 27 LEU CD2 C 13 22.892 0.3 . 1 . . . . 67 LEU CD2 . 15231 1 306 . 1 1 27 27 LEU CG C 13 24.919 0.3 . 1 . . . . 67 LEU CG . 15231 1 307 . 1 1 27 27 LEU N N 15 118.128 0.3 . 1 . . . . 67 LEU N . 15231 1 308 . 1 1 28 28 GLY H H 1 8.691 0.02 . 1 . . . . 68 GLY H . 15231 1 309 . 1 1 28 28 GLY HA2 H 1 3.797 0.02 . 2 . . . . 68 GLY HA2 . 15231 1 310 . 1 1 28 28 GLY HA3 H 1 3.738 0.02 . 2 . . . . 68 GLY HA3 . 15231 1 311 . 1 1 28 28 GLY CA C 13 45.501 0.3 . 1 . . . . 68 GLY CA . 15231 1 312 . 1 1 28 28 GLY N N 15 106.687 0.3 . 1 . . . . 68 GLY N . 15231 1 313 . 1 1 29 29 VAL H H 1 8.442 0.02 . 1 . . . . 69 VAL H . 15231 1 314 . 1 1 29 29 VAL HA H 1 3.711 0.02 . 1 . . . . 69 VAL HA . 15231 1 315 . 1 1 29 29 VAL HB H 1 2.359 0.02 . 1 . . . . 69 VAL HB . 15231 1 316 . 1 1 29 29 VAL HG11 H 1 0.927 0.02 . 1 . . . . 69 VAL QG1 . 15231 1 317 . 1 1 29 29 VAL HG12 H 1 0.927 0.02 . 1 . . . . 69 VAL QG1 . 15231 1 318 . 1 1 29 29 VAL HG13 H 1 0.927 0.02 . 1 . . . . 69 VAL QG1 . 15231 1 319 . 1 1 29 29 VAL HG21 H 1 1.082 0.02 . 1 . . . . 69 VAL QG2 . 15231 1 320 . 1 1 29 29 VAL HG22 H 1 1.082 0.02 . 1 . . . . 69 VAL QG2 . 15231 1 321 . 1 1 29 29 VAL HG23 H 1 1.082 0.02 . 1 . . . . 69 VAL QG2 . 15231 1 322 . 1 1 29 29 VAL CA C 13 64.894 0.3 . 1 . . . . 69 VAL CA . 15231 1 323 . 1 1 29 29 VAL CB C 13 29.268 0.3 . 1 . . . . 69 VAL CB . 15231 1 324 . 1 1 29 29 VAL CG1 C 13 19.438 0.3 . 1 . . . . 69 VAL CG1 . 15231 1 325 . 1 1 29 29 VAL CG2 C 13 21.171 0.3 . 1 . . . . 69 VAL CG2 . 15231 1 326 . 1 1 29 29 VAL N N 15 121.312 0.3 . 1 . . . . 69 VAL N . 15231 1 327 . 1 1 30 30 VAL H H 1 8.436 0.02 . 1 . . . . 70 VAL H . 15231 1 328 . 1 1 30 30 VAL HA H 1 3.528 0.02 . 1 . . . . 70 VAL HA . 15231 1 329 . 1 1 30 30 VAL HB H 1 2.259 0.02 . 1 . . . . 70 VAL HB . 15231 1 330 . 1 1 30 30 VAL HG11 H 1 0.839 0.02 . 1 . . . . 70 VAL QG1 . 15231 1 331 . 1 1 30 30 VAL HG12 H 1 0.839 0.02 . 1 . . . . 70 VAL QG1 . 15231 1 332 . 1 1 30 30 VAL HG13 H 1 0.839 0.02 . 1 . . . . 70 VAL QG1 . 15231 1 333 . 1 1 30 30 VAL HG21 H 1 1.062 0.02 . 1 . . . . 70 VAL QG2 . 15231 1 334 . 1 1 30 30 VAL HG22 H 1 1.062 0.02 . 1 . . . . 70 VAL QG2 . 15231 1 335 . 1 1 30 30 VAL HG23 H 1 1.062 0.02 . 1 . . . . 70 VAL QG2 . 15231 1 336 . 1 1 30 30 VAL CA C 13 65.277 0.3 . 1 . . . . 70 VAL CA . 15231 1 337 . 1 1 30 30 VAL CB C 13 29.176 0.3 . 1 . . . . 70 VAL CB . 15231 1 338 . 1 1 30 30 VAL CG1 C 13 19.058 0.3 . 1 . . . . 70 VAL CG1 . 15231 1 339 . 1 1 30 30 VAL CG2 C 13 21.136 0.3 . 1 . . . . 70 VAL CG2 . 15231 1 340 . 1 1 30 30 VAL N N 15 118.728 0.3 . 1 . . . . 70 VAL N . 15231 1 341 . 1 1 31 31 PHE H H 1 8.897 0.02 . 1 . . . . 71 PHE H . 15231 1 342 . 1 1 31 31 PHE HA H 1 4.288 0.02 . 1 . . . . 71 PHE HA . 15231 1 343 . 1 1 31 31 PHE HB2 H 1 3.244 0.02 . 3 . . . . 71 PHE HB2 . 15231 1 344 . 1 1 31 31 PHE HB3 H 1 3.148 0.02 . 3 . . . . 71 PHE HB3 . 15231 1 345 . 1 1 31 31 PHE HD1 H 1 7.240 0.02 . 3 . . . . 71 PHE HD2 . 15231 1 346 . 1 1 31 31 PHE HD2 H 1 7.240 0.02 . 3 . . . . 71 PHE HD3 . 15231 1 347 . 1 1 31 31 PHE HE1 H 1 7.160 0.02 . 3 . . . . 71 PHE HE2 . 15231 1 348 . 1 1 31 31 PHE HE2 H 1 7.160 0.02 . 3 . . . . 71 PHE HE3 . 15231 1 349 . 1 1 31 31 PHE HZ H 1 7.100 0.02 . 1 . . . . 71 PHE HZ . 15231 1 350 . 1 1 31 31 PHE CA C 13 59.067 0.3 . 1 . . . . 71 PHE CA . 15231 1 351 . 1 1 31 31 PHE CB C 13 36.401 0.3 . 1 . . . . 71 PHE CB . 15231 1 352 . 1 1 31 31 PHE CD1 C 13 131.050 0.3 . 3 . . . . 71 PHE CD1 . 15231 1 353 . 1 1 31 31 PHE CD2 C 13 131.050 0.3 . 3 . . . . 71 PHE CD2 . 15231 1 354 . 1 1 31 31 PHE CE1 C 13 130.400 0.3 . 3 . . . . 71 PHE CE1 . 15231 1 355 . 1 1 31 31 PHE CE2 C 13 130.400 0.3 . 3 . . . . 71 PHE CE2 . 15231 1 356 . 1 1 31 31 PHE CZ C 13 128.660 0.3 . 3 . . . . 71 PHE CZ . 15231 1 357 . 1 1 31 31 PHE N N 15 117.6 0.3 . 1 . . . . 71 PHE N . 15231 1 358 . 1 1 32 32 GLY H H 1 8.593 0.02 . 1 . . . . 72 GLY H . 15231 1 359 . 1 1 32 32 GLY HA2 H 1 3.773 0.02 . 2 . . . . 72 GLY HA2 . 15231 1 360 . 1 1 32 32 GLY HA3 H 1 3.773 0.02 . 2 . . . . 72 GLY HA3 . 15231 1 361 . 1 1 32 32 GLY CA C 13 45.505 0.3 . 1 . . . . 72 GLY CA . 15231 1 362 . 1 1 32 32 GLY N N 15 106.236 0.3 . 1 . . . . 72 GLY N . 15231 1 363 . 1 1 33 33 ILE H H 1 8.327 0.02 . 1 . . . . 73 ILE H . 15231 1 364 . 1 1 33 33 ILE HA H 1 3.779 0.02 . 1 . . . . 73 ILE HA . 15231 1 365 . 1 1 33 33 ILE HB H 1 2.111 0.02 . 1 . . . . 73 ILE HB . 15231 1 366 . 1 1 33 33 ILE HD11 H 1 0.875 0.02 . 1 . . . . 73 ILE QD1 . 15231 1 367 . 1 1 33 33 ILE HD12 H 1 0.875 0.02 . 1 . . . . 73 ILE QD1 . 15231 1 368 . 1 1 33 33 ILE HD13 H 1 0.875 0.02 . 1 . . . . 73 ILE QD1 . 15231 1 369 . 1 1 33 33 ILE HG12 H 1 1.16 0.02 . 2 . . . . 73 ILE HG12 . 15231 1 370 . 1 1 33 33 ILE HG13 H 1 2.002 0.02 . 2 . . . . 73 ILE HG13 . 15231 1 371 . 1 1 33 33 ILE HG21 H 1 0.905 0.02 . 1 . . . . 73 ILE QG2 . 15231 1 372 . 1 1 33 33 ILE HG22 H 1 0.905 0.02 . 1 . . . . 73 ILE QG2 . 15231 1 373 . 1 1 33 33 ILE HG23 H 1 0.905 0.02 . 1 . . . . 73 ILE QG2 . 15231 1 374 . 1 1 33 33 ILE CA C 13 62.967 0.3 . 1 . . . . 73 ILE CA . 15231 1 375 . 1 1 33 33 ILE CB C 13 35.841 0.3 . 1 . . . . 73 ILE CB . 15231 1 376 . 1 1 33 33 ILE CD1 C 13 11.702 0.3 . 1 . . . . 73 ILE CD1 . 15231 1 377 . 1 1 33 33 ILE CG1 C 13 26.990 0.3 . 1 . . . . 73 ILE CG1 . 15231 1 378 . 1 1 33 33 ILE CG2 C 13 15.301 0.3 . 1 . . . . 73 ILE CG2 . 15231 1 379 . 1 1 33 33 ILE N N 15 121.163 0.3 . 1 . . . . 73 ILE N . 15231 1 380 . 1 1 34 34 LEU H H 1 8.231 0.02 . 1 . . . . 74 LEU H . 15231 1 381 . 1 1 34 34 LEU HA H 1 4.032 0.02 . 1 . . . . 74 LEU HA . 15231 1 382 . 1 1 34 34 LEU HB2 H 1 2.005 0.02 . 2 . . . . 74 LEU HB2 . 15231 1 383 . 1 1 34 34 LEU HB3 H 1 1.562 0.02 . 2 . . . . 74 LEU HB3 . 15231 1 384 . 1 1 34 34 LEU HD11 H 1 0.893 0.02 . 2 . . . . 74 LEU QD1 . 15231 1 385 . 1 1 34 34 LEU HD12 H 1 0.893 0.02 . 2 . . . . 74 LEU QD1 . 15231 1 386 . 1 1 34 34 LEU HD13 H 1 0.893 0.02 . 2 . . . . 74 LEU QD1 . 15231 1 387 . 1 1 34 34 LEU HG H 1 1.687 0.02 . 1 . . . . 74 LEU HG . 15231 1 388 . 1 1 34 34 LEU CA C 13 56.077 0.3 . 1 . . . . 74 LEU CA . 15231 1 389 . 1 1 34 34 LEU CB C 13 39.570 0.3 . 1 . . . . 74 LEU CB . 15231 1 390 . 1 1 34 34 LEU CD1 C 13 20.886 0.3 . 1 . . . . 74 LEU CD1 . 15231 1 391 . 1 1 34 34 LEU CG C 13 25.018 0.3 . 1 . . . . 74 LEU CG . 15231 1 392 . 1 1 34 34 LEU N N 15 119.5 0.3 . 1 . . . . 74 LEU N . 15231 1 393 . 1 1 35 35 ILE H H 1 8.481 0.02 . 1 . . . . 75 ILE H . 15231 1 394 . 1 1 35 35 ILE HA H 1 3.769 0.02 . 1 . . . . 75 ILE HA . 15231 1 395 . 1 1 35 35 ILE HB H 1 1.973 0.02 . 1 . . . . 75 ILE HB . 15231 1 396 . 1 1 35 35 ILE HD11 H 1 0.771 0.02 . 1 . . . . 75 ILE QD1 . 15231 1 397 . 1 1 35 35 ILE HD12 H 1 0.771 0.02 . 1 . . . . 75 ILE QD1 . 15231 1 398 . 1 1 35 35 ILE HD13 H 1 0.771 0.02 . 1 . . . . 75 ILE QD1 . 15231 1 399 . 1 1 35 35 ILE HG12 H 1 1.633 0.02 . 2 . . . . 75 ILE HG12 . 15231 1 400 . 1 1 35 35 ILE HG13 H 1 1.134 0.02 . 2 . . . . 75 ILE HG13 . 15231 1 401 . 1 1 35 35 ILE HG21 H 1 0.903 0.02 . 1 . . . . 75 ILE QG2 . 15231 1 402 . 1 1 35 35 ILE HG22 H 1 0.903 0.02 . 1 . . . . 75 ILE QG2 . 15231 1 403 . 1 1 35 35 ILE HG23 H 1 0.903 0.02 . 1 . . . . 75 ILE QG2 . 15231 1 404 . 1 1 35 35 ILE CA C 13 62.163 0.3 . 1 . . . . 75 ILE CA . 15231 1 405 . 1 1 35 35 ILE CB C 13 35.566 0.3 . 1 . . . . 75 ILE CB . 15231 1 406 . 1 1 35 35 ILE CD1 C 13 10.862 0.3 . 1 . . . . 75 ILE CD1 . 15231 1 407 . 1 1 35 35 ILE CG1 C 13 26.843 0.3 . 1 . . . . 75 ILE CG1 . 15231 1 408 . 1 1 35 35 ILE CG2 C 13 15.415 0.3 . 1 . . . . 75 ILE CG2 . 15231 1 409 . 1 1 35 35 ILE N N 15 118.345 0.3 . 1 . . . . 75 ILE N . 15231 1 410 . 1 1 36 36 LYS H H 1 7.968 0.02 . 1 . . . . 76 LYS H . 15231 1 411 . 1 1 36 36 LYS HA H 1 4.137 0.02 . 1 . . . . 76 LYS HA . 15231 1 412 . 1 1 36 36 LYS HB2 H 1 2 0.02 . 2 . . . . 76 LYS HB2 . 15231 1 413 . 1 1 36 36 LYS HB3 H 1 2 0.02 . 2 . . . . 76 LYS HB3 . 15231 1 414 . 1 1 36 36 LYS HD2 H 1 1.747 0.02 . 2 . . . . 76 LYS HD2 . 15231 1 415 . 1 1 36 36 LYS HD3 H 1 1.747 0.02 . 2 . . . . 76 LYS HD3 . 15231 1 416 . 1 1 36 36 LYS HE2 H 1 3.029 0.02 . 2 . . . . 76 LYS HE2 . 15231 1 417 . 1 1 36 36 LYS HE3 H 1 3.029 0.02 . 2 . . . . 76 LYS HE3 . 15231 1 418 . 1 1 36 36 LYS HG2 H 1 1.584 0.02 . 2 . . . . 76 LYS HG2 . 15231 1 419 . 1 1 36 36 LYS HG3 H 1 1.584 0.02 . 2 . . . . 76 LYS HG3 . 15231 1 420 . 1 1 36 36 LYS CA C 13 56.536 0.3 . 1 . . . . 76 LYS CA . 15231 1 421 . 1 1 36 36 LYS CB C 13 29.816 0.3 . 1 . . . . 76 LYS CB . 15231 1 422 . 1 1 36 36 LYS CD C 13 26.944 0.3 . 1 . . . . 76 LYS CD . 15231 1 423 . 1 1 36 36 LYS CE C 13 40.028 0.3 . 1 . . . . 76 LYS CE . 15231 1 424 . 1 1 36 36 LYS CG C 13 22.730 0.3 . 1 . . . . 76 LYS CG . 15231 1 425 . 1 1 36 36 LYS N N 15 120.536 0.3 . 1 . . . . 76 LYS N . 15231 1 426 . 1 1 37 37 ARG H H 1 8.263 0.02 . 1 . . . . 77 ARG H . 15231 1 427 . 1 1 37 37 ARG HA H 1 4.193 0.02 . 1 . . . . 77 ARG HA . 15231 1 428 . 1 1 37 37 ARG HB2 H 1 1.995 0.02 . 2 . . . . 77 ARG HB2 . 15231 1 429 . 1 1 37 37 ARG HB3 H 1 1.995 0.02 . 2 . . . . 77 ARG HB3 . 15231 1 430 . 1 1 37 37 ARG HD2 H 1 3.208 0.02 . 2 . . . . 77 ARG HD2 . 15231 1 431 . 1 1 37 37 ARG HD3 H 1 3.208 0.02 . 2 . . . . 77 ARG HD3 . 15231 1 432 . 1 1 37 37 ARG HG2 H 1 1.724 0.02 . 2 . . . . 77 ARG HG2 . 15231 1 433 . 1 1 37 37 ARG HG3 H 1 1.724 0.02 . 2 . . . . 77 ARG HG3 . 15231 1 434 . 1 1 37 37 ARG CA C 13 56.021 0.3 . 1 . . . . 77 ARG CA . 15231 1 435 . 1 1 37 37 ARG CB C 13 28.030 0.3 . 1 . . . . 77 ARG CB . 15231 1 436 . 1 1 37 37 ARG CD C 13 41.464 0.3 . 1 . . . . 77 ARG CD . 15231 1 437 . 1 1 37 37 ARG CG C 13 25.121 0.3 . 1 . . . . 77 ARG CG . 15231 1 438 . 1 1 37 37 ARG N N 15 118.109 0.3 . 1 . . . . 77 ARG N . 15231 1 439 . 1 1 38 38 ARG H H 1 7.891 0.02 . 1 . . . . 78 ARG H . 15231 1 440 . 1 1 38 38 ARG HA H 1 4.215 0.02 . 1 . . . . 78 ARG HA . 15231 1 441 . 1 1 38 38 ARG HB2 H 1 2.025 0.02 . 2 . . . . 78 ARG HB2 . 15231 1 442 . 1 1 38 38 ARG HB3 H 1 2.025 0.02 . 2 . . . . 78 ARG HB3 . 15231 1 443 . 1 1 38 38 ARG HD2 H 1 3.208 0.02 . 2 . . . . 78 ARG HD2 . 15231 1 444 . 1 1 38 38 ARG HD3 H 1 3.208 0.02 . 2 . . . . 78 ARG HD3 . 15231 1 445 . 1 1 38 38 ARG HG2 H 1 1.777 0.02 . 2 . . . . 78 ARG HG2 . 15231 1 446 . 1 1 38 38 ARG HG3 H 1 1.777 0.02 . 2 . . . . 78 ARG HG3 . 15231 1 447 . 1 1 38 38 ARG CA C 13 55.539 0.3 . 1 . . . . 78 ARG CA . 15231 1 448 . 1 1 38 38 ARG CB C 13 27.925 0.3 . 1 . . . . 78 ARG CB . 15231 1 449 . 1 1 38 38 ARG CD C 13 41.495 0.3 . 1 . . . . 78 ARG CD . 15231 1 450 . 1 1 38 38 ARG CG C 13 25.185 0.3 . 1 . . . . 78 ARG CG . 15231 1 451 . 1 1 38 38 ARG N N 15 119.103 0.3 . 1 . . . . 78 ARG N . 15231 1 452 . 1 1 39 39 GLN H H 1 8.05 0.02 . 1 . . . . 79 GLN H . 15231 1 453 . 1 1 39 39 GLN HA H 1 4.282 0.02 . 1 . . . . 79 GLN HA . 15231 1 454 . 1 1 39 39 GLN HB2 H 1 2.313 0.02 . 2 . . . . 79 GLN HB2 . 15231 1 455 . 1 1 39 39 GLN HB3 H 1 2.313 0.02 . 2 . . . . 79 GLN HB3 . 15231 1 456 . 1 1 39 39 GLN HG2 H 1 2.035 0.02 . 2 . . . . 79 GLN HG2 . 15231 1 457 . 1 1 39 39 GLN HG3 H 1 2.035 0.02 . 2 . . . . 79 GLN HG3 . 15231 1 458 . 1 1 39 39 GLN CA C 13 54.802 0.3 . 1 . . . . 79 GLN CA . 15231 1 459 . 1 1 39 39 GLN CB C 13 33.888 0.3 . 1 . . . . 79 GLN CB . 15231 1 460 . 1 1 39 39 GLN CG C 13 27.679 0.3 . 1 . . . . 79 GLN CG . 15231 1 461 . 1 1 39 39 GLN N N 15 118.473 0.3 . 1 . . . . 79 GLN N . 15231 1 462 . 1 1 40 40 GLN H H 1 7.994 0.02 . 1 . . . . 80 GLN H . 15231 1 463 . 1 1 40 40 GLN HA H 1 4.322 0.02 . 1 . . . . 80 GLN HA . 15231 1 464 . 1 1 40 40 GLN HB2 H 1 2.307 0.02 . 2 . . . . 80 GLN HB2 . 15231 1 465 . 1 1 40 40 GLN HB3 H 1 2.307 0.02 . 2 . . . . 80 GLN HB3 . 15231 1 466 . 1 1 40 40 GLN HG2 H 1 2.04 0.02 . 2 . . . . 80 GLN HG2 . 15231 1 467 . 1 1 40 40 GLN HG3 H 1 2.196 0.02 . 2 . . . . 80 GLN HG3 . 15231 1 468 . 1 1 40 40 GLN CA C 13 54.513 0.3 . 1 . . . . 80 GLN CA . 15231 1 469 . 1 1 40 40 GLN CB C 13 33.705 0.3 . 1 . . . . 80 GLN CB . 15231 1 470 . 1 1 40 40 GLN CG C 13 27.492 0.3 . 1 . . . . 80 GLN CG . 15231 1 471 . 1 1 40 40 GLN N N 15 119.236 0.3 . 1 . . . . 80 GLN N . 15231 1 472 . 1 1 41 41 LYS H H 1 8.067 0.02 . 1 . . . . 81 LYS H . 15231 1 473 . 1 1 41 41 LYS HA H 1 4.283 0.02 . 1 . . . . 81 LYS HA . 15231 1 474 . 1 1 41 41 LYS HB2 H 1 1.907 0.02 . 2 . . . . 81 LYS HB2 . 15231 1 475 . 1 1 41 41 LYS HB3 H 1 1.838 0.02 . 2 . . . . 81 LYS HB3 . 15231 1 476 . 1 1 41 41 LYS HD2 H 1 1.703 0.02 . 2 . . . . 81 LYS HD2 . 15231 1 477 . 1 1 41 41 LYS HD3 H 1 1.703 0.02 . 2 . . . . 81 LYS HD3 . 15231 1 478 . 1 1 41 41 LYS HE2 H 1 3.046 0.02 . 2 . . . . 81 LYS HE2 . 15231 1 479 . 1 1 41 41 LYS HE3 H 1 3.046 0.02 . 2 . . . . 81 LYS HE3 . 15231 1 480 . 1 1 41 41 LYS HG2 H 1 1.498 0.02 . 2 . . . . 81 LYS HG2 . 15231 1 481 . 1 1 41 41 LYS HG3 H 1 1.498 0.02 . 2 . . . . 81 LYS HG3 . 15231 1 482 . 1 1 41 41 LYS CA C 13 54.413 0.3 . 1 . . . . 81 LYS CA . 15231 1 483 . 1 1 41 41 LYS CB C 13 30.806 0.3 . 1 . . . . 81 LYS CB . 15231 1 484 . 1 1 41 41 LYS CD C 13 26.783 0.3 . 1 . . . . 81 LYS CD . 15231 1 485 . 1 1 41 41 LYS CE C 13 40.168 0.3 . 1 . . . . 81 LYS CE . 15231 1 486 . 1 1 41 41 LYS CG C 13 22.529 0.3 . 1 . . . . 81 LYS CG . 15231 1 487 . 1 1 41 41 LYS N N 15 121.063 0.3 . 1 . . . . 81 LYS N . 15231 1 488 . 1 1 42 42 ILE H H 1 7.961 0.02 . 1 . . . . 82 ILE H . 15231 1 489 . 1 1 42 42 ILE HA H 1 4.176 0.02 . 1 . . . . 82 ILE HA . 15231 1 490 . 1 1 42 42 ILE HB H 1 1.929 0.02 . 1 . . . . 82 ILE HB . 15231 1 491 . 1 1 42 42 ILE HD11 H 1 0.888 0.02 . 1 . . . . 82 ILE QD1 . 15231 1 492 . 1 1 42 42 ILE HD12 H 1 0.888 0.02 . 1 . . . . 82 ILE QD1 . 15231 1 493 . 1 1 42 42 ILE HD13 H 1 0.888 0.02 . 1 . . . . 82 ILE QD1 . 15231 1 494 . 1 1 42 42 ILE HG12 H 1 1.527 0.02 . 2 . . . . 82 ILE HG12 . 15231 1 495 . 1 1 42 42 ILE HG13 H 1 1.264 0.02 . 2 . . . . 82 ILE HG13 . 15231 1 496 . 1 1 42 42 ILE HG21 H 1 0.934 0.02 . 1 . . . . 82 ILE QG2 . 15231 1 497 . 1 1 42 42 ILE HG22 H 1 0.934 0.02 . 1 . . . . 82 ILE QG2 . 15231 1 498 . 1 1 42 42 ILE HG23 H 1 0.934 0.02 . 1 . . . . 82 ILE QG2 . 15231 1 499 . 1 1 42 42 ILE CA C 13 59.003 0.3 . 1 . . . . 82 ILE CA . 15231 1 500 . 1 1 42 42 ILE CB C 13 36.526 0.3 . 1 . . . . 82 ILE CB . 15231 1 501 . 1 1 42 42 ILE CD1 C 13 11.060 0.3 . 1 . . . . 82 ILE CD1 . 15231 1 502 . 1 1 42 42 ILE CG1 C 13 25.145 0.3 . 1 . . . . 82 ILE CG1 . 15231 1 503 . 1 1 42 42 ILE CG2 C 13 15.301 0.3 . 1 . . . . 82 ILE CG2 . 15231 1 504 . 1 1 42 42 ILE N N 15 120.866 0.3 . 1 . . . . 82 ILE N . 15231 1 505 . 1 1 43 43 ARG H H 1 8.232 0.02 . 1 . . . . 83 ARG H . 15231 1 506 . 1 1 43 43 ARG HA H 1 4.369 0.02 . 1 . . . . 83 ARG HA . 15231 1 507 . 1 1 43 43 ARG HB2 H 1 1.911 0.02 . 2 . . . . 83 ARG HB2 . 15231 1 508 . 1 1 43 43 ARG HB3 H 1 1.809 0.02 . 2 . . . . 83 ARG HB3 . 15231 1 509 . 1 1 43 43 ARG HD2 H 1 3.251 0.02 . 2 . . . . 83 ARG HD2 . 15231 1 510 . 1 1 43 43 ARG HD3 H 1 3.251 0.02 . 2 . . . . 83 ARG HD3 . 15231 1 511 . 1 1 43 43 ARG HG2 H 1 1.677 0.02 . 2 . . . . 83 ARG HG2 . 15231 1 512 . 1 1 43 43 ARG HG3 H 1 1.677 0.02 . 2 . . . . 83 ARG HG3 . 15231 1 513 . 1 1 43 43 ARG CA C 13 54.101 0.3 . 1 . . . . 83 ARG CA . 15231 1 514 . 1 1 43 43 ARG CB C 13 28.766 0.3 . 1 . . . . 83 ARG CB . 15231 1 515 . 1 1 43 43 ARG CD C 13 41.264 0.3 . 1 . . . . 83 ARG CD . 15231 1 516 . 1 1 43 43 ARG CG C 13 24.958 0.3 . 1 . . . . 83 ARG CG . 15231 1 517 . 1 1 43 43 ARG N N 15 125.357 0.3 . 1 . . . . 83 ARG N . 15231 1 518 . 1 1 44 44 LYS H H 1 7.925 0.02 . 1 . . . . 84 LYS H . 15231 1 519 . 1 1 44 44 LYS HA H 1 4.192 0.02 . 1 . . . . 84 LYS HA . 15231 1 520 . 1 1 44 44 LYS HB2 H 1 1.851 0.02 . 2 . . . . 84 LYS HB2 . 15231 1 521 . 1 1 44 44 LYS HB3 H 1 1.741 0.02 . 2 . . . . 84 LYS HB3 . 15231 1 522 . 1 1 44 44 LYS HD2 H 1 1.701 0.02 . 2 . . . . 84 LYS HD2 . 15231 1 523 . 1 1 44 44 LYS HD3 H 1 1.701 0.02 . 2 . . . . 84 LYS HD3 . 15231 1 524 . 1 1 44 44 LYS HE2 H 1 3.02 0.02 . 2 . . . . 84 LYS HE2 . 15231 1 525 . 1 1 44 44 LYS HE3 H 1 3.02 0.02 . 2 . . . . 84 LYS HE3 . 15231 1 526 . 1 1 44 44 LYS HG2 H 1 1.436 0.02 . 2 . . . . 84 LYS HG2 . 15231 1 527 . 1 1 44 44 LYS HG3 H 1 1.436 0.02 . 2 . . . . 84 LYS HG3 . 15231 1 528 . 1 1 44 44 LYS CA C 13 55.797 0.3 . 1 . . . . 84 LYS CA . 15231 1 529 . 1 1 44 44 LYS CB C 13 31.611 0.3 . 1 . . . . 84 LYS CB . 15231 1 530 . 1 1 44 44 LYS CD C 13 26.904 0.3 . 1 . . . . 84 LYS CD . 15231 1 531 . 1 1 44 44 LYS CE C 13 40.184 0.3 . 1 . . . . 84 LYS CE . 15231 1 532 . 1 1 44 44 LYS CG C 13 22.529 0.3 . 1 . . . . 84 LYS CG . 15231 1 533 . 1 1 44 44 LYS N N 15 128.301 0.3 . 1 . . . . 84 LYS N . 15231 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 15231 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 9 '3D HNHA' . . . 15231 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 4 4 ALA H H 1 . . 1 1 4 4 ALA HA H 1 . 5.50 5.37 5.63 0.13 . . . 44 ALA H . 44 ALA HA . 15231 1 2 3JHNHA . 1 1 5 5 GLU H H 1 . . 1 1 5 5 GLU HA H 1 . 5.95 5.86 6.03 0.08 . . . 45 GLU H . 45 GLU HA . 15231 1 3 3JHNHA . 1 1 6 6 GLN H H 1 . . 1 1 6 6 GLN HA H 1 . 6.73 6.61 6.84 0.11 . . . 46 GLN H . 46 GLN HA . 15231 1 4 3JHNHA . 1 1 7 7 ARG H H 1 . . 1 1 7 7 ARG HA H 1 . 8.32 7.85 8.79 0.47 . . . 47 ARG H . 47 ARG HA . 15231 1 5 3JHNHA . 1 1 8 8 ALA H H 1 . . 1 1 8 8 ALA HA H 1 . 4.73 4.17 5.29 0.56 . . . 48 ALA H . 48 ALA HA . 15231 1 6 3JHNHA . 1 1 9 9 SER H H 1 . . 1 1 9 9 SER HA H 1 . 4.60 3.59 5.62 1.01 . . . 49 SER H . 49 SER HA . 15231 1 7 3JHNHA . 1 1 11 11 LEU H H 1 . . 1 1 11 11 LEU HA H 1 . 4.79 4.36 5.23 0.44 . . . 51 LEU H . 51 LEU HA . 15231 1 8 3JHNHA . 1 1 12 12 THR H H 1 . . 1 1 12 12 THR HA H 1 . 2.76 1.85 3.67 0.91 . . . 52 THR H . 52 THR HA . 15231 1 9 3JHNHA . 1 1 13 13 SER H H 1 . . 1 1 13 13 SER HA H 1 . 4.15 3.50 4.80 0.65 . . . 53 SER H . 53 SER HA . 15231 1 10 3JHNHA . 1 1 14 14 ILE H H 1 . . 1 1 14 14 ILE HA H 1 . 5.13 3.98 6.28 1.15 . . . 54 ILE H . 54 ILE HA . 15231 1 11 3JHNHA . 1 1 15 15 ILE H H 1 . . 1 1 15 15 ILE HA H 1 . 3.87 3.30 4.44 0.57 . . . 55 ILE H . 55 ILE HA . 15231 1 12 3JHNHA . 1 1 16 16 SER H H 1 . . 1 1 16 16 SER HA H 1 . 1.46 0.67 2.25 0.79 . . . 56 SER H . 56 SER HA . 15231 1 13 3JHNHA . 1 1 17 17 ALA H H 1 . . 1 1 17 17 ALA HA H 1 . 3.66 3.27 4.05 0.39 . . . 57 ALA H . 57 ALA HA . 15231 1 14 3JHNHA . 1 1 18 18 VAL H H 1 . . 1 1 18 18 VAL HA H 1 . 3.44 2.43 4.45 1.01 . . . 58 VAL H . 58 VAL HA . 15231 1 15 3JHNHA . 1 1 19 19 VAL H H 1 . . 1 1 19 19 VAL HA H 1 . 2.23 1.57 2.90 0.66 . . . 59 VAL H . 59 VAL HA . 15231 1 16 3JHNHA . 1 1 20 20 GLY H H 1 . . 1 1 20 20 GLY HA H 1 . 4.20 3.46 4.95 0.74 . . . 60 ILE H . 60 ILE HA . 15231 1 17 3JHNHA . 1 1 22 22 LEU H H 1 . . 1 1 22 22 LEU HA H 1 . 3.09 2.23 3.95 0.86 . . . 62 LEU H . 62 LEU HA . 15231 1 18 3JHNHA . 1 1 23 23 LEU H H 1 . . 1 1 23 23 LEU HA H 1 . 2.87 2.13 3.61 0.74 . . . 63 LEU H . 63 LEU HA . 15231 1 19 3JHNHA . 1 1 24 24 VAL H H 1 . . 1 1 24 24 VAL HA H 1 . 2.89 2.37 3.41 0.52 . . . 64 VAL H . 64 VAL HA . 15231 1 20 3JHNHA . 1 1 25 25 VAL H H 1 . . 1 1 25 25 VAL HA H 1 . 4.55 4.10 4.99 0.45 . . . 65 VAL H . 65 VAL HA . 15231 1 21 3JHNHA . 1 1 26 26 VAL H H 1 . . 1 1 26 26 VAL HA H 1 . 2.52 1.86 3.19 0.66 . . . 66 VAL H . 66 VAL HA . 15231 1 22 3JHNHA . 1 1 28 28 GLY H H 1 . . 1 1 28 28 GLY HA2 H 1 . 4.06 3.24 4.88 0.82 . . . 68 GLY H . 68 GLY HA2 . 15231 1 23 3JHNHA . 1 1 28 28 GLY H H 1 . . 1 1 28 28 GLY HA3 H 1 . 4.27 3.50 5.04 0.77 . . . 68 GLY H . 68 GLY HA3 . 15231 1 24 3JHNHA . 1 1 29 29 VAL H H 1 . . 1 1 29 29 VAL HA H 1 . 3.71 2.99 4.43 0.72 . . . 69 VAL H . 69 VAL HA . 15231 1 25 3JHNHA . 1 1 30 30 VAL H H 1 . . 1 1 30 30 VAL HA H 1 . 2.78 1.68 3.87 1.10 . . . 70 VAL H . 70 VAL HA . 15231 1 26 3JHNHA . 1 1 31 31 PHE H H 1 . . 1 1 31 31 PHE HA H 1 . 3.62 3.07 4.16 0.54 . . . 71 PHE H . 71 PHE HA . 15231 1 27 3JHNHA . 1 1 33 33 ILE H H 1 . . 1 1 33 33 ILE HA H 1 . 3.35 2.71 4.00 0.64 . . . 73 ILE H . 73 ILE HA . 15231 1 28 3JHNHA . 1 1 34 34 LEU H H 1 . . 1 1 34 34 LEU HA H 1 . 4.02 3.64 4.40 0.38 . . . 74 LEU H . 74 LEU HA . 15231 1 29 3JHNHA . 1 1 35 35 ILE H H 1 . . 1 1 35 35 ILE HA H 1 . 3.35 2.89 3.81 0.46 . . . 75 ILE H . 75 ILE HA . 15231 1 30 3JHNHA . 1 1 36 36 LYS H H 1 . . 1 1 36 36 LYS HA H 1 . 3.48 3.07 3.88 0.40 . . . 76 LYS H . 76 LYS HA . 15231 1 31 3JHNHA . 1 1 37 37 ARG H H 1 . . 1 1 37 37 ARG HA H 1 . 4.19 3.92 4.45 0.27 . . . 77 ARG H . 77 ARG HA . 15231 1 32 3JHNHA . 1 1 38 38 ARG H H 1 . . 1 1 38 38 ARG HA H 1 . 5.28 5.15 5.41 0.13 . . . 78 ARG H . 78 ARG HA . 15231 1 33 3JHNHA . 1 1 39 39 GLN H H 1 . . 1 1 39 39 GLN HA H 1 . 4.83 4.70 4.97 0.14 . . . 79 GLN H . 79 GLN HA . 15231 1 34 3JHNHA . 1 1 40 40 GLN H H 1 . . 1 1 40 40 GLN HA H 1 . 6.26 6.00 6.52 0.26 . . . 80 GLN H . 80 GLN HA . 15231 1 35 3JHNHA . 1 1 41 41 LYS H H 1 . . 1 1 41 41 LYS HA H 1 . 7.01 6.61 7.41 0.40 . . . 81 LYS H . 81 LYS HA . 15231 1 36 3JHNHA . 1 1 42 42 ILE H H 1 . . 1 1 42 42 ILE HA H 1 . 6.03 5.99 6.06 0.04 . . . 82 ILE H . 82 ILE HA . 15231 1 37 3JHNHA . 1 1 43 43 ARG H H 1 . . 1 1 43 43 ARG HA H 1 . 6.03 5.98 6.08 0.05 . . . 83 ARG H . 83 ARG HA . 15231 1 38 3JHNHA . 1 1 44 44 LYS H H 1 . . 1 1 44 44 LYS HA H 1 . 6.79 6.79 6.80 0.01 . . . 84 LYS H . 84 LYS HA . 15231 1 stop_ save_