data_7036 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7036 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for 3rd SH3 domain of human NCK2 adaptor protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-03-29 _Entry.Accession_date 2006-03-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jingxian Liu . . Sr. 7036 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7036 heteronucl_T1_relaxation 1 7036 heteronucl_T2_relaxation 1 7036 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 177 7036 '15N chemical shifts' 55 7036 '1H chemical shifts' 338 7036 'T1 relaxation values' 54 7036 'T2 relaxation values' 54 7036 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-08-11 . update BMRB 'corrected protein sequence three-letter code' 7036 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7036 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16752908 _Citation.Full_citation . _Citation.Title ; Structural Insight into the Binding Diversity between the Human Nck2 SH3 Domains and Proline-Rich Proteins(,) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 23 _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 7171 _Citation.Page_last 7184 _Citation.Year 2006 _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 Jingxian Liu . . Sr. 7036 1 2 Minfen Li . . . 7036 1 3 Xiaoyuan Ran . . Sr. 7036 1 4 Jing-song Fan . . . 7036 1 5 Jianxing Song . . Sr. 7036 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 7036 1 SH3 7036 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7036 _Assembly.ID 1 _Assembly.Name 'NCK2 3rd SH3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 6822 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 7036 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'NCK2 3rd SH3' 1 $NCK2_SH3 . . . native . . 1 . . 7036 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2FRY . . . . 'solution structure' . 7036 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'NCK2 3rd SH3' abbreviation 7036 1 'NCK2 3rd SH3' system 7036 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NCK2_SH3 _Entity.Sf_category entity _Entity.Sf_framecode NCK2_SH3 _Entity.Entry_ID 7036 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'NCK2 3rd SH3' _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 ; GSHVVQTLYPFSSVTEEELN FEKGETMEVIEKPENDPEWW KCKNARGQVGLVPKNYVVVL S ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6822 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1U5S . "Nmr Structure Of The Complex Between Nck-2 Sh3 Domain And Pinch-1 Lim4 Domain" . . . . . 96.72 71 100.00 100.00 3.19e-34 . . . . 7036 1 2 no PDB 1WX6 . "Solution Structure Of The Sh3 Domain Of The Human Cytoplasmic Protein Nck2" . . . . . 96.72 91 100.00 100.00 1.17e-34 . . . . 7036 1 3 no PDB 2FRY . "Solution Structure Of The Third Sh3 Domain Of Human Nck2 Adaptor Protein" . . . . . 100.00 61 100.00 100.00 1.15e-35 . . . . 7036 1 4 no GB AAC04831 . "SH2/SH3 adaptor protein NCK-beta [Homo sapiens]" . . . . . 96.72 381 100.00 100.00 2.49e-32 . . . . 7036 1 5 no GB AAY24332 . "unknown [Homo sapiens]" . . . . . 96.72 304 100.00 100.00 8.45e-33 . . . . 7036 1 6 no GB EPQ18601 . "Cytoplasmic protein NCK2 [Myotis brandtii]" . . . . . 96.72 324 100.00 100.00 2.01e-32 . . . . 7036 1 7 no PIR B46243 . "epidermal growth factor-receptor-binding protein GRB-4 - mouse (fragment)" . . . . . 54.10 157 100.00 100.00 1.66e-14 . . . . 7036 1 8 no REF XP_006103064 . "PREDICTED: cytoplasmic protein NCK2 [Myotis lucifugus]" . . . . . 96.72 317 100.00 100.00 1.09e-32 . . . . 7036 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'modular domain' 7036 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'NCK2 3rd SH3' common 7036 1 'NCK2 SH3' abbreviation 7036 1 'NCK2 SH3' variant 7036 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'NCK2 SH3' . 7036 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 . 7036 1 2 . SER . 7036 1 3 . HIS . 7036 1 4 . VAL . 7036 1 5 . VAL . 7036 1 6 . GLN . 7036 1 7 . THR . 7036 1 8 . LEU . 7036 1 9 . TYR . 7036 1 10 . PRO . 7036 1 11 . PHE . 7036 1 12 . SER . 7036 1 13 . SER . 7036 1 14 . VAL . 7036 1 15 . THR . 7036 1 16 . GLU . 7036 1 17 . GLU . 7036 1 18 . GLU . 7036 1 19 . LEU . 7036 1 20 . ASN . 7036 1 21 . PHE . 7036 1 22 . GLU . 7036 1 23 . LYS . 7036 1 24 . GLY . 7036 1 25 . GLU . 7036 1 26 . THR . 7036 1 27 . MET . 7036 1 28 . GLU . 7036 1 29 . VAL . 7036 1 30 . ILE . 7036 1 31 . GLU . 7036 1 32 . LYS . 7036 1 33 . PRO . 7036 1 34 . GLU . 7036 1 35 . ASN . 7036 1 36 . ASP . 7036 1 37 . PRO . 7036 1 38 . GLU . 7036 1 39 . TRP . 7036 1 40 . TRP . 7036 1 41 . LYS . 7036 1 42 . CYS . 7036 1 43 . LYS . 7036 1 44 . ASN . 7036 1 45 . ALA . 7036 1 46 . ARG . 7036 1 47 . GLY . 7036 1 48 . GLN . 7036 1 49 . VAL . 7036 1 50 . GLY . 7036 1 51 . LEU . 7036 1 52 . VAL . 7036 1 53 . PRO . 7036 1 54 . LYS . 7036 1 55 . ASN . 7036 1 56 . TYR . 7036 1 57 . VAL . 7036 1 58 . VAL . 7036 1 59 . VAL . 7036 1 60 . LEU . 7036 1 61 . SER . 7036 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 7036 1 . SER 2 2 7036 1 . HIS 3 3 7036 1 . VAL 4 4 7036 1 . VAL 5 5 7036 1 . GLN 6 6 7036 1 . THR 7 7 7036 1 . LEU 8 8 7036 1 . TYR 9 9 7036 1 . PRO 10 10 7036 1 . PHE 11 11 7036 1 . SER 12 12 7036 1 . SER 13 13 7036 1 . VAL 14 14 7036 1 . THR 15 15 7036 1 . GLU 16 16 7036 1 . GLU 17 17 7036 1 . GLU 18 18 7036 1 . LEU 19 19 7036 1 . ASN 20 20 7036 1 . PHE 21 21 7036 1 . GLU 22 22 7036 1 . LYS 23 23 7036 1 . GLY 24 24 7036 1 . GLU 25 25 7036 1 . THR 26 26 7036 1 . MET 27 27 7036 1 . GLU 28 28 7036 1 . VAL 29 29 7036 1 . ILE 30 30 7036 1 . GLU 31 31 7036 1 . LYS 32 32 7036 1 . PRO 33 33 7036 1 . GLU 34 34 7036 1 . ASN 35 35 7036 1 . ASP 36 36 7036 1 . PRO 37 37 7036 1 . GLU 38 38 7036 1 . TRP 39 39 7036 1 . TRP 40 40 7036 1 . LYS 41 41 7036 1 . CYS 42 42 7036 1 . LYS 43 43 7036 1 . ASN 44 44 7036 1 . ALA 45 45 7036 1 . ARG 46 46 7036 1 . GLY 47 47 7036 1 . GLN 48 48 7036 1 . VAL 49 49 7036 1 . GLY 50 50 7036 1 . LEU 51 51 7036 1 . VAL 52 52 7036 1 . PRO 53 53 7036 1 . LYS 54 54 7036 1 . ASN 55 55 7036 1 . TYR 56 56 7036 1 . VAL 57 57 7036 1 . VAL 58 58 7036 1 . VAL 59 59 7036 1 . LEU 60 60 7036 1 . SER 61 61 7036 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 7036 _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 $NCK2_SH3 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7036 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 7036 _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 $NCK2_SH3 . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . pET32a . . . . . . 7036 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7036 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'NCK2 3rd SH3' '[U-95% 15N]' . . 1 $NCK2_SH3 . . 2.0 . . mM . . . . 7036 1 2 phosphate . . . . . . . 20 . . mM . . . . 7036 1 3 DTT . . . . . . . 10 . . mM . . . . 7036 1 4 D2O . . . . . . . 10 . . % . . . . 7036 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7036 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'NCK2 3rd SH3' '[U-95% 13C; U-95% 15N]' . . 1 $NCK2_SH3 . . 2.0 . . mM . . . . 7036 2 2 phosphate . . . . . . . 20 . . mM . . . . 7036 2 3 DTT . . . . . . . 10 . . mM . . . . 7036 2 4 D2O . . . . . . . 10 . . % . . . . 7036 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 7036 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'NCK2 3rd SH3' '[U-95% 13C; U-95% 15N]' . . 1 $NCK2_SH3 . . 2.0 . . mM . . . . 7036 3 2 phosphate . . . . . . . 20 . . mM . . . . 7036 3 3 DTT . . . . . . . 10 . . mM . . . . 7036 3 4 D2O . . . . . . . 70 . . % . . . . 7036 3 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7036 _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 6.8 0.1 pH 7036 1 temperature 298 . K 7036 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 7036 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'raw data processing' 7036 1 stop_ save_ save_NMRview _Software.Sf_category software _Software.Sf_framecode NMRview _Software.Entry_ID 7036 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignment' 7036 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz_spectrometer _NMR_spectrometer.Entry_ID 7036 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7036 _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 800MHz_spectrometer Bruker Avance . 800 . . . 7036 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 7036 _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 '1H15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 7036 1 2 'HSQC TOCSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 7036 1 3 'HSQC NOESY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 7036 1 4 HNCACB/CBCANH . . . . . . . . . . . 2 $sample_2 . . . . . . . . . . . . . . . . . . . . . . . . . . 7036 1 5 'HCCH TOCSY/HCCH NOESY' . . . . . . . . . . . 3 $sample_3 . . . . . . . . . . . . . . . . . . . . . . . . . . 7036 1 6 T1/T2/HetNOE . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 7036 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7036 _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 0.0 . indirect 0.251449530 . . . . . . . . . 7036 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 7036 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 7036 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7036 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H15N HSQC' 1 $sample_1 . 7036 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER HA H 1 4.369 0.005 . 1 . . . . 2 . . . 7036 1 2 . 1 1 2 2 SER HB2 H 1 3.800 0.005 . 2 . . . . 2 . . . 7036 1 3 . 1 1 2 2 SER HB3 H 1 3.682 0.005 . 2 . . . . 2 . . . 7036 1 4 . 1 1 2 2 SER CA C 13 55.860 0.01 . 1 . . . . 2 . . . 7036 1 5 . 1 1 2 2 SER CB C 13 61.870 0.01 . 1 . . . . 2 . . . 7036 1 6 . 1 1 3 3 HIS H H 1 8.732 0.005 . 1 . . . . 3 . . . 7036 1 7 . 1 1 3 3 HIS HA H 1 4.876 0.005 . 1 . . . . 3 . . . 7036 1 8 . 1 1 3 3 HIS HB2 H 1 3.135 0.005 . 2 . . . . 3 . . . 7036 1 9 . 1 1 3 3 HIS HB3 H 1 2.818 0.005 . 2 . . . . 3 . . . 7036 1 10 . 1 1 3 3 HIS CA C 13 53.731 0.01 . 1 . . . . 3 . . . 7036 1 11 . 1 1 3 3 HIS CB C 13 29.145 0.01 . 1 . . . . 3 . . . 7036 1 12 . 1 1 3 3 HIS N N 15 121.397 0.01 . 1 . . . . 3 . . . 7036 1 13 . 1 1 4 4 VAL H H 1 8.406 0.005 . 1 . . . . 4 . . . 7036 1 14 . 1 1 4 4 VAL HA H 1 4.860 0.005 . 1 . . . . 4 . . . 7036 1 15 . 1 1 4 4 VAL HB H 1 1.893 0.005 . 1 . . . . 4 . . . 7036 1 16 . 1 1 4 4 VAL HG11 H 1 0.798 0.005 . 2 . . . . 4 . . . 7036 1 17 . 1 1 4 4 VAL HG12 H 1 0.798 0.005 . 2 . . . . 4 . . . 7036 1 18 . 1 1 4 4 VAL HG13 H 1 0.798 0.005 . 2 . . . . 4 . . . 7036 1 19 . 1 1 4 4 VAL HG21 H 1 0.900 0.005 . 2 . . . . 4 . . . 7036 1 20 . 1 1 4 4 VAL HG22 H 1 0.900 0.005 . 2 . . . . 4 . . . 7036 1 21 . 1 1 4 4 VAL HG23 H 1 0.900 0.005 . 2 . . . . 4 . . . 7036 1 22 . 1 1 4 4 VAL CA C 13 59.935 0.01 . 1 . . . . 4 . . . 7036 1 23 . 1 1 4 4 VAL CB C 13 32.646 0.01 . 1 . . . . 4 . . . 7036 1 24 . 1 1 4 4 VAL CG1 C 13 19.731 0.01 . 1 . . . . 4 . . . 7036 1 25 . 1 1 4 4 VAL CG2 C 13 21.091 0.01 . 1 . . . . 4 . . . 7036 1 26 . 1 1 4 4 VAL N N 15 123.524 0.01 . 1 . . . . 4 . . . 7036 1 27 . 1 1 5 5 VAL H H 1 8.877 0.005 . 1 . . . . 5 . . . 7036 1 28 . 1 1 5 5 VAL HA H 1 5.362 0.005 . 1 . . . . 5 . . . 7036 1 29 . 1 1 5 5 VAL HB H 1 1.910 0.005 . 1 . . . . 5 . . . 7036 1 30 . 1 1 5 5 VAL HG11 H 1 0.562 0.005 . 2 . . . . 5 . . . 7036 1 31 . 1 1 5 5 VAL HG12 H 1 0.562 0.005 . 2 . . . . 5 . . . 7036 1 32 . 1 1 5 5 VAL HG13 H 1 0.562 0.005 . 2 . . . . 5 . . . 7036 1 33 . 1 1 5 5 VAL HG21 H 1 0.779 0.005 . 2 . . . . 5 . . . 7036 1 34 . 1 1 5 5 VAL HG22 H 1 0.779 0.005 . 2 . . . . 5 . . . 7036 1 35 . 1 1 5 5 VAL HG23 H 1 0.779 0.005 . 2 . . . . 5 . . . 7036 1 36 . 1 1 5 5 VAL CA C 13 55.912 0.01 . 1 . . . . 5 . . . 7036 1 37 . 1 1 5 5 VAL CB C 13 34.263 0.01 . 1 . . . . 5 . . . 7036 1 38 . 1 1 5 5 VAL CG1 C 13 17.354 0.01 . 1 . . . . 5 . . . 7036 1 39 . 1 1 5 5 VAL CG2 C 13 21.046 0.01 . 1 . . . . 5 . . . 7036 1 40 . 1 1 5 5 VAL N N 15 116.429 0.01 . 1 . . . . 5 . . . 7036 1 41 . 1 1 6 6 GLN H H 1 8.799 0.005 . 1 . . . . 6 . . . 7036 1 42 . 1 1 6 6 GLN HA H 1 5.650 0.005 . 1 . . . . 6 . . . 7036 1 43 . 1 1 6 6 GLN HB2 H 1 1.763 0.005 . 2 . . . . 6 . . . 7036 1 44 . 1 1 6 6 GLN HG2 H 1 2.031 0.005 . 2 . . . . 6 . . . 7036 1 45 . 1 1 6 6 GLN CA C 13 51.151 0.01 . 1 . . . . 6 . . . 7036 1 46 . 1 1 6 6 GLN CB C 13 31.710 0.01 . 1 . . . . 6 . . . 7036 1 47 . 1 1 6 6 GLN CG C 13 32.623 0.01 . 1 . . . . 6 . . . 7036 1 48 . 1 1 6 6 GLN N N 15 119.157 0.01 . 1 . . . . 6 . . . 7036 1 49 . 1 1 7 7 THR H H 1 8.994 0.005 . 1 . . . . 7 . . . 7036 1 50 . 1 1 7 7 THR HA H 1 4.603 0.005 . 1 . . . . 7 . . . 7036 1 51 . 1 1 7 7 THR HB H 1 4.604 0.005 . 1 . . . . 7 . . . 7036 1 52 . 1 1 7 7 THR HG21 H 1 0.464 0.005 . 1 . . . . 7 . . . 7036 1 53 . 1 1 7 7 THR HG22 H 1 0.464 0.005 . 1 . . . . 7 . . . 7036 1 54 . 1 1 7 7 THR HG23 H 1 0.464 0.005 . 1 . . . . 7 . . . 7036 1 55 . 1 1 7 7 THR CA C 13 59.220 0.01 . 1 . . . . 7 . . . 7036 1 56 . 1 1 7 7 THR CB C 13 68.283 0.01 . 1 . . . . 7 . . . 7036 1 57 . 1 1 7 7 THR CG2 C 13 21.941 0.01 . 1 . . . . 7 . . . 7036 1 58 . 1 1 7 7 THR N N 15 115.191 0.01 . 1 . . . . 7 . . . 7036 1 59 . 1 1 8 8 LEU H H 1 9.218 0.005 . 1 . . . . 8 . . . 7036 1 60 . 1 1 8 8 LEU HA H 1 3.945 0.005 . 1 . . . . 8 . . . 7036 1 61 . 1 1 8 8 LEU HB2 H 1 0.806 0.005 . 2 . . . . 8 . . . 7036 1 62 . 1 1 8 8 LEU HB3 H 1 0.466 0.005 . 2 . . . . 8 . . . 7036 1 63 . 1 1 8 8 LEU HG H 1 1.160 0.005 . 1 . . . . 8 . . . 7036 1 64 . 1 1 8 8 LEU HD11 H 1 0.568 0.005 . 2 . . . . 8 . . . 7036 1 65 . 1 1 8 8 LEU HD12 H 1 0.568 0.005 . 2 . . . . 8 . . . 7036 1 66 . 1 1 8 8 LEU HD13 H 1 0.568 0.005 . 2 . . . . 8 . . . 7036 1 67 . 1 1 8 8 LEU HD21 H 1 0.530 0.005 . 2 . . . . 8 . . . 7036 1 68 . 1 1 8 8 LEU HD22 H 1 0.530 0.005 . 2 . . . . 8 . . . 7036 1 69 . 1 1 8 8 LEU HD23 H 1 0.530 0.005 . 2 . . . . 8 . . . 7036 1 70 . 1 1 8 8 LEU CA C 13 53.935 0.01 . 1 . . . . 8 . . . 7036 1 71 . 1 1 8 8 LEU CB C 13 42.629 0.01 . 1 . . . . 8 . . . 7036 1 72 . 1 1 8 8 LEU CG C 13 25.278 0.01 . 1 . . . . 8 . . . 7036 1 73 . 1 1 8 8 LEU CD1 C 13 20.630 0.01 . 1 . . . . 8 . . . 7036 1 74 . 1 1 8 8 LEU CD2 C 13 23.636 0.01 . 1 . . . . 8 . . . 7036 1 75 . 1 1 8 8 LEU N N 15 123.840 0.01 . 1 . . . . 8 . . . 7036 1 76 . 1 1 9 9 TYR H H 1 7.333 0.005 . 1 . . . . 9 . . . 7036 1 77 . 1 1 9 9 TYR HA H 1 4.962 0.005 . 1 . . . . 9 . . . 7036 1 78 . 1 1 9 9 TYR HB2 H 1 3.349 0.005 . 2 . . . . 9 . . . 7036 1 79 . 1 1 9 9 TYR HB3 H 1 2.362 0.005 . 2 . . . . 9 . . . 7036 1 80 . 1 1 9 9 TYR CA C 13 51.469 0.01 . 1 . . . . 9 . . . 7036 1 81 . 1 1 9 9 TYR CB C 13 39.378 0.01 . 1 . . . . 9 . . . 7036 1 82 . 1 1 9 9 TYR N N 15 113.684 0.01 . 1 . . . . 9 . . . 7036 1 83 . 1 1 10 10 PRO CA C 13 59.860 0.01 . 1 . . . . 10 . . . 7036 1 84 . 1 1 10 10 PRO CB C 13 30.060 0.01 . 1 . . . . 10 . . . 7036 1 85 . 1 1 11 11 PHE H H 1 8.368 0.005 . 1 . . . . 11 . . . 7036 1 86 . 1 1 11 11 PHE HA H 1 4.369 0.005 . 1 . . . . 11 . . . 7036 1 87 . 1 1 11 11 PHE CA C 13 56.303 0.01 . 1 . . . . 11 . . . 7036 1 88 . 1 1 11 11 PHE CB C 13 41.562 0.01 . 1 . . . . 11 . . . 7036 1 89 . 1 1 11 11 PHE N N 15 119.531 0.01 . 1 . . . . 11 . . . 7036 1 90 . 1 1 12 12 SER H H 1 7.351 0.005 . 1 . . . . 12 . . . 7036 1 91 . 1 1 12 12 SER HA H 1 4.632 0.005 . 1 . . . . 12 . . . 7036 1 92 . 1 1 12 12 SER HB2 H 1 3.497 0.005 . 2 . . . . 12 . . . 7036 1 93 . 1 1 12 12 SER HB3 H 1 3.358 0.005 . 2 . . . . 12 . . . 7036 1 94 . 1 1 12 12 SER CA C 13 53.941 0.01 . 1 . . . . 12 . . . 7036 1 95 . 1 1 12 12 SER CB C 13 62.639 0.01 . 1 . . . . 12 . . . 7036 1 96 . 1 1 12 12 SER N N 15 121.819 0.01 . 1 . . . . 12 . . . 7036 1 97 . 1 1 13 13 SER H H 1 8.232 0.005 . 1 . . . . 13 . . . 7036 1 98 . 1 1 13 13 SER HA H 1 4.214 0.005 . 1 . . . . 13 . . . 7036 1 99 . 1 1 13 13 SER HB2 H 1 3.846 0.005 . 2 . . . . 13 . . . 7036 1 100 . 1 1 13 13 SER HB3 H 1 3.449 0.005 . 2 . . . . 13 . . . 7036 1 101 . 1 1 13 13 SER CA C 13 55.032 0.01 . 1 . . . . 13 . . . 7036 1 102 . 1 1 13 13 SER CB C 13 63.085 0.01 . 1 . . . . 13 . . . 7036 1 103 . 1 1 13 13 SER N N 15 117.571 0.01 . 1 . . . . 13 . . . 7036 1 104 . 1 1 14 14 VAL H H 1 8.579 0.005 . 1 . . . . 14 . . . 7036 1 105 . 1 1 14 14 VAL HA H 1 4.295 0.005 . 1 . . . . 14 . . . 7036 1 106 . 1 1 14 14 VAL HB H 1 2.328 0.005 . 1 . . . . 14 . . . 7036 1 107 . 1 1 14 14 VAL HG21 H 1 0.854 0.005 . 2 . . . . 14 . . . 7036 1 108 . 1 1 14 14 VAL HG22 H 1 0.854 0.005 . 2 . . . . 14 . . . 7036 1 109 . 1 1 14 14 VAL HG23 H 1 0.854 0.005 . 2 . . . . 14 . . . 7036 1 110 . 1 1 14 14 VAL CA C 13 60.314 0.01 . 1 . . . . 14 . . . 7036 1 111 . 1 1 14 14 VAL CB C 13 30.596 0.01 . 1 . . . . 14 . . . 7036 1 112 . 1 1 14 14 VAL CG2 C 13 19.690 0.01 . 1 . . . . 14 . . . 7036 1 113 . 1 1 14 14 VAL N N 15 118.446 0.01 . 1 . . . . 14 . . . 7036 1 114 . 1 1 15 15 THR H H 1 7.997 0.005 . 1 . . . . 15 . . . 7036 1 115 . 1 1 15 15 THR HA H 1 4.513 0.005 . 1 . . . . 15 . . . 7036 1 116 . 1 1 15 15 THR HB H 1 4.172 0.005 . 1 . . . . 15 . . . 7036 1 117 . 1 1 15 15 THR HG21 H 1 1.109 0.005 . 1 . . . . 15 . . . 7036 1 118 . 1 1 15 15 THR HG22 H 1 1.109 0.005 . 1 . . . . 15 . . . 7036 1 119 . 1 1 15 15 THR HG23 H 1 1.109 0.005 . 1 . . . . 15 . . . 7036 1 120 . 1 1 15 15 THR CA C 13 58.905 0.01 . 1 . . . . 15 . . . 7036 1 121 . 1 1 15 15 THR CB C 13 68.797 0.01 . 1 . . . . 15 . . . 7036 1 122 . 1 1 15 15 THR CG2 C 13 19.843 0.01 . 1 . . . . 15 . . . 7036 1 123 . 1 1 15 15 THR N N 15 114.961 0.01 . 1 . . . . 15 . . . 7036 1 124 . 1 1 16 16 GLU H H 1 8.793 0.005 . 1 . . . . 16 . . . 7036 1 125 . 1 1 16 16 GLU HA H 1 4.087 0.005 . 1 . . . . 16 . . . 7036 1 126 . 1 1 16 16 GLU HB2 H 1 1.975 0.005 . 2 . . . . 16 . . . 7036 1 127 . 1 1 16 16 GLU CA C 13 56.764 0.01 . 1 . . . . 16 . . . 7036 1 128 . 1 1 16 16 GLU CB C 13 28.161 0.01 . 1 . . . . 16 . . . 7036 1 129 . 1 1 16 16 GLU N N 15 121.919 0.01 . 1 . . . . 16 . . . 7036 1 130 . 1 1 17 17 GLU H H 1 8.169 0.005 . 1 . . . . 17 . . . 7036 1 131 . 1 1 17 17 GLU HA H 1 4.152 0.005 . 1 . . . . 17 . . . 7036 1 132 . 1 1 17 17 GLU HB2 H 1 1.833 0.005 . 2 . . . . 17 . . . 7036 1 133 . 1 1 17 17 GLU HB3 H 1 1.975 0.005 . 2 . . . . 17 . . . 7036 1 134 . 1 1 17 17 GLU HG2 H 1 2.169 0.005 . 2 . . . . 17 . . . 7036 1 135 . 1 1 17 17 GLU HG3 H 1 2.214 0.005 . 2 . . . . 17 . . . 7036 1 136 . 1 1 17 17 GLU CA C 13 56.209 0.01 . 1 . . . . 17 . . . 7036 1 137 . 1 1 17 17 GLU CB C 13 28.161 0.01 . 1 . . . . 17 . . . 7036 1 138 . 1 1 17 17 GLU CG C 13 35.745 0.01 . 1 . . . . 17 . . . 7036 1 139 . 1 1 17 17 GLU N N 15 115.406 0.01 . 1 . . . . 17 . . . 7036 1 140 . 1 1 18 18 GLU H H 1 7.302 0.005 . 1 . . . . 18 . . . 7036 1 141 . 1 1 18 18 GLU HA H 1 4.726 0.005 . 1 . . . . 18 . . . 7036 1 142 . 1 1 18 18 GLU HB2 H 1 2.245 0.005 . 2 . . . . 18 . . . 7036 1 143 . 1 1 18 18 GLU HB3 H 1 2.158 0.005 . 2 . . . . 18 . . . 7036 1 144 . 1 1 18 18 GLU HG2 H 1 1.944 0.005 . 2 . . . . 18 . . . 7036 1 145 . 1 1 18 18 GLU HG3 H 1 1.776 0.005 . 2 . . . . 18 . . . 7036 1 146 . 1 1 18 18 GLU CA C 13 53.439 0.01 . 1 . . . . 18 . . . 7036 1 147 . 1 1 18 18 GLU CB C 13 29.041 0.01 . 1 . . . . 18 . . . 7036 1 148 . 1 1 18 18 GLU CG C 13 34.143 0.01 . 1 . . . . 18 . . . 7036 1 149 . 1 1 18 18 GLU N N 15 118.314 0.01 . 1 . . . . 18 . . . 7036 1 150 . 1 1 19 19 LEU H H 1 8.322 0.005 . 1 . . . . 19 . . . 7036 1 151 . 1 1 19 19 LEU HA H 1 4.359 0.005 . 1 . . . . 19 . . . 7036 1 152 . 1 1 19 19 LEU HB2 H 1 1.564 0.005 . 2 . . . . 19 . . . 7036 1 153 . 1 1 19 19 LEU HB3 H 1 1.502 0.005 . 2 . . . . 19 . . . 7036 1 154 . 1 1 19 19 LEU HG H 1 1.312 0.005 . 1 . . . . 19 . . . 7036 1 155 . 1 1 19 19 LEU HD11 H 1 0.669 0.005 . 2 . . . . 19 . . . 7036 1 156 . 1 1 19 19 LEU HD12 H 1 0.669 0.005 . 2 . . . . 19 . . . 7036 1 157 . 1 1 19 19 LEU HD13 H 1 0.669 0.005 . 2 . . . . 19 . . . 7036 1 158 . 1 1 19 19 LEU HD21 H 1 0.732 0.005 . 2 . . . . 19 . . . 7036 1 159 . 1 1 19 19 LEU HD22 H 1 0.732 0.005 . 2 . . . . 19 . . . 7036 1 160 . 1 1 19 19 LEU HD23 H 1 0.732 0.005 . 2 . . . . 19 . . . 7036 1 161 . 1 1 19 19 LEU CA C 13 52.958 0.01 . 1 . . . . 19 . . . 7036 1 162 . 1 1 19 19 LEU CB C 13 42.297 0.01 . 1 . . . . 19 . . . 7036 1 163 . 1 1 19 19 LEU CG C 13 25.535 0.01 . 1 . . . . 19 . . . 7036 1 164 . 1 1 19 19 LEU CD1 C 13 21.758 0.01 . 1 . . . . 19 . . . 7036 1 165 . 1 1 19 19 LEU CD2 C 13 24.126 0.01 . 1 . . . . 19 . . . 7036 1 166 . 1 1 19 19 LEU N N 15 121.551 0.01 . 1 . . . . 19 . . . 7036 1 167 . 1 1 20 20 ASN H H 1 7.891 0.005 . 1 . . . . 20 . . . 7036 1 168 . 1 1 20 20 ASN HA H 1 4.902 0.005 . 1 . . . . 20 . . . 7036 1 169 . 1 1 20 20 ASN HB2 H 1 2.731 0.005 . 2 . . . . 20 . . . 7036 1 170 . 1 1 20 20 ASN CA C 13 50.903 0.01 . 1 . . . . 20 . . . 7036 1 171 . 1 1 20 20 ASN CB C 13 39.462 0.01 . 1 . . . . 20 . . . 7036 1 172 . 1 1 20 20 ASN N N 15 115.942 0.01 . 1 . . . . 20 . . . 7036 1 173 . 1 1 21 21 PHE H H 1 8.525 0.005 . 1 . . . . 21 . . . 7036 1 174 . 1 1 21 21 PHE HA H 1 5.103 0.005 . 1 . . . . 21 . . . 7036 1 175 . 1 1 21 21 PHE HB2 H 1 3.224 0.005 . 2 . . . . 21 . . . 7036 1 176 . 1 1 21 21 PHE HB3 H 1 3.099 0.005 . 2 . . . . 21 . . . 7036 1 177 . 1 1 21 21 PHE CA C 13 54.580 0.01 . 1 . . . . 21 . . . 7036 1 178 . 1 1 21 21 PHE CB C 13 39.378 0.01 . 1 . . . . 21 . . . 7036 1 179 . 1 1 21 21 PHE N N 15 115.185 0.01 . 1 . . . . 21 . . . 7036 1 180 . 1 1 22 22 GLU H H 1 9.283 0.005 . 1 . . . . 22 . . . 7036 1 181 . 1 1 22 22 GLU HA H 1 4.659 0.005 . 1 . . . . 22 . . . 7036 1 182 . 1 1 22 22 GLU HB2 H 1 2.072 0.005 . 2 . . . . 22 . . . 7036 1 183 . 1 1 22 22 GLU HB3 H 1 1.916 0.005 . 2 . . . . 22 . . . 7036 1 184 . 1 1 22 22 GLU HG2 H 1 2.331 0.005 . 2 . . . . 22 . . . 7036 1 185 . 1 1 22 22 GLU HG3 H 1 2.414 0.005 . 2 . . . . 22 . . . 7036 1 186 . 1 1 22 22 GLU CA C 13 52.261 0.01 . 1 . . . . 22 . . . 7036 1 187 . 1 1 22 22 GLU CB C 13 30.086 0.01 . 1 . . . . 22 . . . 7036 1 188 . 1 1 22 22 GLU CG C 13 34.784 0.01 . 1 . . . . 22 . . . 7036 1 189 . 1 1 22 22 GLU N N 15 119.732 0.01 . 1 . . . . 22 . . . 7036 1 190 . 1 1 23 23 LYS H H 1 8.892 0.005 . 1 . . . . 23 . . . 7036 1 191 . 1 1 23 23 LYS HA H 1 3.640 0.005 . 1 . . . . 23 . . . 7036 1 192 . 1 1 23 23 LYS HB2 H 1 1.643 0.005 . 2 . . . . 23 . . . 7036 1 193 . 1 1 23 23 LYS HB3 H 1 1.369 0.005 . 2 . . . . 23 . . . 7036 1 194 . 1 1 23 23 LYS HG2 H 1 1.012 0.005 . 2 . . . . 23 . . . 7036 1 195 . 1 1 23 23 LYS HG3 H 1 1.125 0.005 . 2 . . . . 23 . . . 7036 1 196 . 1 1 23 23 LYS HD2 H 1 1.600 0.005 . 2 . . . . 23 . . . 7036 1 197 . 1 1 23 23 LYS HE2 H 1 2.889 0.005 . 2 . . . . 23 . . . 7036 1 198 . 1 1 23 23 LYS CA C 13 56.430 0.01 . 1 . . . . 23 . . . 7036 1 199 . 1 1 23 23 LYS CB C 13 31.669 0.01 . 1 . . . . 23 . . . 7036 1 200 . 1 1 23 23 LYS CG C 13 23.430 0.01 . 1 . . . . 23 . . . 7036 1 201 . 1 1 23 23 LYS CD C 13 27.958 0.01 . 1 . . . . 23 . . . 7036 1 202 . 1 1 23 23 LYS CE C 13 40.125 0.01 . 1 . . . . 23 . . . 7036 1 203 . 1 1 23 23 LYS N N 15 121.663 0.01 . 1 . . . . 23 . . . 7036 1 204 . 1 1 24 24 GLY H H 1 8.244 0.005 . 1 . . . . 24 . . . 7036 1 205 . 1 1 24 24 GLY HA2 H 1 4.160 0.005 . 2 . . . . 24 . . . 7036 1 206 . 1 1 24 24 GLY HA3 H 1 3.508 0.005 . 2 . . . . 24 . . . 7036 1 207 . 1 1 24 24 GLY CA C 13 43.913 0.01 . 1 . . . . 24 . . . 7036 1 208 . 1 1 24 24 GLY N N 15 115.513 0.01 . 1 . . . . 24 . . . 7036 1 209 . 1 1 25 25 GLU H H 1 7.845 0.005 . 1 . . . . 25 . . . 7036 1 210 . 1 1 25 25 GLU HA H 1 4.353 0.005 . 1 . . . . 25 . . . 7036 1 211 . 1 1 25 25 GLU HB2 H 1 2.077 0.005 . 2 . . . . 25 . . . 7036 1 212 . 1 1 25 25 GLU HB3 H 1 1.914 0.005 . 2 . . . . 25 . . . 7036 1 213 . 1 1 25 25 GLU HG2 H 1 2.439 0.005 . 2 . . . . 25 . . . 7036 1 214 . 1 1 25 25 GLU HG3 H 1 2.246 0.005 . 2 . . . . 25 . . . 7036 1 215 . 1 1 25 25 GLU CA C 13 55.693 0.01 . 1 . . . . 25 . . . 7036 1 216 . 1 1 25 25 GLU CB C 13 30.256 0.01 . 1 . . . . 25 . . . 7036 1 217 . 1 1 25 25 GLU CG C 13 36.269 0.01 . 1 . . . . 25 . . . 7036 1 218 . 1 1 25 25 GLU N N 15 120.679 0.01 . 1 . . . . 25 . . . 7036 1 219 . 1 1 26 26 THR H H 1 8.634 0.005 . 1 . . . . 26 . . . 7036 1 220 . 1 1 26 26 THR HA H 1 5.379 0.005 . 1 . . . . 26 . . . 7036 1 221 . 1 1 26 26 THR HB H 1 3.972 0.005 . 1 . . . . 26 . . . 7036 1 222 . 1 1 26 26 THR HG21 H 1 1.106 0.005 . 1 . . . . 26 . . . 7036 1 223 . 1 1 26 26 THR HG22 H 1 1.106 0.005 . 1 . . . . 26 . . . 7036 1 224 . 1 1 26 26 THR HG23 H 1 1.106 0.005 . 1 . . . . 26 . . . 7036 1 225 . 1 1 26 26 THR CA C 13 59.483 0.01 . 1 . . . . 26 . . . 7036 1 226 . 1 1 26 26 THR CB C 13 68.384 0.01 . 1 . . . . 26 . . . 7036 1 227 . 1 1 26 26 THR CG2 C 13 20.276 0.01 . 1 . . . . 26 . . . 7036 1 228 . 1 1 26 26 THR N N 15 115.333 0.01 . 1 . . . . 26 . . . 7036 1 229 . 1 1 27 27 MET H H 1 9.035 0.005 . 1 . . . . 27 . . . 7036 1 230 . 1 1 27 27 MET HA H 1 4.916 0.005 . 1 . . . . 27 . . . 7036 1 231 . 1 1 27 27 MET HB2 H 1 1.757 0.005 . 2 . . . . 27 . . . 7036 1 232 . 1 1 27 27 MET HB3 H 1 1.526 0.005 . 2 . . . . 27 . . . 7036 1 233 . 1 1 27 27 MET HG2 H 1 2.292 0.005 . 2 . . . . 27 . . . 7036 1 234 . 1 1 27 27 MET HG3 H 1 2.009 0.005 . 2 . . . . 27 . . . 7036 1 235 . 1 1 27 27 MET CA C 13 52.664 0.01 . 1 . . . . 27 . . . 7036 1 236 . 1 1 27 27 MET CB C 13 35.249 0.01 . 1 . . . . 27 . . . 7036 1 237 . 1 1 27 27 MET CG C 13 31.156 0.01 . 1 . . . . 27 . . . 7036 1 238 . 1 1 27 27 MET N N 15 121.539 0.01 . 1 . . . . 27 . . . 7036 1 239 . 1 1 28 28 GLU H H 1 8.172 0.005 . 1 . . . . 28 . . . 7036 1 240 . 1 1 28 28 GLU HA H 1 4.916 0.005 . 1 . . . . 28 . . . 7036 1 241 . 1 1 28 28 GLU HB2 H 1 2.277 0.005 . 2 . . . . 28 . . . 7036 1 242 . 1 1 28 28 GLU HB3 H 1 2.003 0.005 . 2 . . . . 28 . . . 7036 1 243 . 1 1 28 28 GLU HG2 H 1 1.758 0.005 . 2 . . . . 28 . . . 7036 1 244 . 1 1 28 28 GLU HG3 H 1 1.529 0.005 . 2 . . . . 28 . . . 7036 1 245 . 1 1 28 28 GLU CA C 13 52.664 0.01 . 1 . . . . 28 . . . 7036 1 246 . 1 1 28 28 GLU CB C 13 31.319 0.01 . 1 . . . . 28 . . . 7036 1 247 . 1 1 28 28 GLU CG C 13 35.329 0.01 . 1 . . . . 28 . . . 7036 1 248 . 1 1 28 28 GLU N N 15 119.913 0.01 . 1 . . . . 28 . . . 7036 1 249 . 1 1 29 29 VAL H H 1 8.538 0.005 . 1 . . . . 29 . . . 7036 1 250 . 1 1 29 29 VAL HA H 1 4.074 0.005 . 1 . . . . 29 . . . 7036 1 251 . 1 1 29 29 VAL HB H 1 1.997 0.005 . 1 . . . . 29 . . . 7036 1 252 . 1 1 29 29 VAL HG11 H 1 0.900 0.005 . 2 . . . . 29 . . . 7036 1 253 . 1 1 29 29 VAL HG12 H 1 0.900 0.005 . 2 . . . . 29 . . . 7036 1 254 . 1 1 29 29 VAL HG13 H 1 0.900 0.005 . 2 . . . . 29 . . . 7036 1 255 . 1 1 29 29 VAL HG21 H 1 1.033 0.005 . 2 . . . . 29 . . . 7036 1 256 . 1 1 29 29 VAL HG22 H 1 1.033 0.005 . 2 . . . . 29 . . . 7036 1 257 . 1 1 29 29 VAL HG23 H 1 1.033 0.005 . 2 . . . . 29 . . . 7036 1 258 . 1 1 29 29 VAL CA C 13 61.787 0.01 . 1 . . . . 29 . . . 7036 1 259 . 1 1 29 29 VAL CB C 13 30.646 0.01 . 1 . . . . 29 . . . 7036 1 260 . 1 1 29 29 VAL CG1 C 13 20.032 0.01 . 1 . . . . 29 . . . 7036 1 261 . 1 1 29 29 VAL CG2 C 13 20.229 0.01 . 1 . . . . 29 . . . 7036 1 262 . 1 1 29 29 VAL N N 15 125.447 0.01 . 1 . . . . 29 . . . 7036 1 263 . 1 1 30 30 ILE H H 1 9.279 0.005 . 1 . . . . 30 . . . 7036 1 264 . 1 1 30 30 ILE HA H 1 4.255 0.005 . 1 . . . . 30 . . . 7036 1 265 . 1 1 30 30 ILE HB H 1 1.737 0.005 . 1 . . . . 30 . . . 7036 1 266 . 1 1 30 30 ILE HG12 H 1 1.156 0.005 . 1 . . . . 30 . . . 7036 1 267 . 1 1 30 30 ILE HG13 H 1 1.223 0.005 . 1 . . . . 30 . . . 7036 1 268 . 1 1 30 30 ILE HG21 H 1 0.844 0.005 . 1 . . . . 30 . . . 7036 1 269 . 1 1 30 30 ILE HG22 H 1 0.844 0.005 . 1 . . . . 30 . . . 7036 1 270 . 1 1 30 30 ILE HG23 H 1 0.844 0.005 . 1 . . . . 30 . . . 7036 1 271 . 1 1 30 30 ILE HD11 H 1 0.714 0.005 . 1 . . . . 30 . . . 7036 1 272 . 1 1 30 30 ILE HD12 H 1 0.714 0.005 . 1 . . . . 30 . . . 7036 1 273 . 1 1 30 30 ILE HD13 H 1 0.714 0.005 . 1 . . . . 30 . . . 7036 1 274 . 1 1 30 30 ILE CA C 13 59.281 0.01 . 1 . . . . 30 . . . 7036 1 275 . 1 1 30 30 ILE CB C 13 36.884 0.01 . 1 . . . . 30 . . . 7036 1 276 . 1 1 30 30 ILE CG1 C 13 25.246 0.01 . 2 . . . . 30 . . . 7036 1 277 . 1 1 30 30 ILE CG2 C 13 16.063 0.01 . 1 . . . . 30 . . . 7036 1 278 . 1 1 30 30 ILE CD1 C 13 11.042 0.01 . 1 . . . . 30 . . . 7036 1 279 . 1 1 30 30 ILE N N 15 127.038 0.01 . 1 . . . . 30 . . . 7036 1 280 . 1 1 31 31 GLU H H 1 7.970 0.005 . 1 . . . . 31 . . . 7036 1 281 . 1 1 31 31 GLU HA H 1 4.333 0.005 . 1 . . . . 31 . . . 7036 1 282 . 1 1 31 31 GLU HB2 H 1 1.923 0.005 . 2 . . . . 31 . . . 7036 1 283 . 1 1 31 31 GLU HB3 H 1 2.001 0.005 . 2 . . . . 31 . . . 7036 1 284 . 1 1 31 31 GLU HG2 H 1 2.242 0.005 . 2 . . . . 31 . . . 7036 1 285 . 1 1 31 31 GLU HG3 H 1 2.157 0.005 . 2 . . . . 31 . . . 7036 1 286 . 1 1 31 31 GLU CA C 13 54.240 0.01 . 1 . . . . 31 . . . 7036 1 287 . 1 1 31 31 GLU CB C 13 32.373 0.01 . 1 . . . . 31 . . . 7036 1 288 . 1 1 31 31 GLU CG C 13 36.269 0.01 . 1 . . . . 31 . . . 7036 1 289 . 1 1 31 31 GLU N N 15 118.678 0.01 . 1 . . . . 31 . . . 7036 1 290 . 1 1 32 32 LYS H H 1 8.560 0.005 . 1 . . . . 32 . . . 7036 1 291 . 1 1 32 32 LYS HA H 1 4.731 0.005 . 1 . . . . 32 . . . 7036 1 292 . 1 1 32 32 LYS HB2 H 1 1.516 0.005 . 2 . . . . 32 . . . 7036 1 293 . 1 1 32 32 LYS HG2 H 1 0.678 0.005 . 2 . . . . 32 . . . 7036 1 294 . 1 1 32 32 LYS HG3 H 1 -0.124 0.005 . 2 . . . . 32 . . . 7036 1 295 . 1 1 32 32 LYS HD2 H 1 1.151 0.005 . 2 . . . . 32 . . . 7036 1 296 . 1 1 32 32 LYS HD3 H 1 1.102 0.005 . 2 . . . . 32 . . . 7036 1 297 . 1 1 32 32 LYS HE2 H 1 1.498 0.005 . 2 . . . . 32 . . . 7036 1 298 . 1 1 32 32 LYS HE3 H 1 2.192 0.005 . 2 . . . . 32 . . . 7036 1 299 . 1 1 32 32 LYS CA C 13 51.722 0.01 . 1 . . . . 32 . . . 7036 1 300 . 1 1 32 32 LYS CB C 13 30.435 0.01 . 1 . . . . 32 . . . 7036 1 301 . 1 1 32 32 LYS CG C 13 21.993 0.01 . 1 . . . . 32 . . . 7036 1 302 . 1 1 32 32 LYS CD C 13 28.252 0.01 . 1 . . . . 32 . . . 7036 1 303 . 1 1 32 32 LYS CE C 13 39.783 0.01 . 1 . . . . 32 . . . 7036 1 304 . 1 1 32 32 LYS N N 15 124.532 0.01 . 1 . . . . 32 . . . 7036 1 305 . 1 1 33 33 PRO CA C 13 61.220 0.01 . 1 . . . . 33 . . . 7036 1 306 . 1 1 33 33 PRO CB C 13 29.750 0.01 . 1 . . . . 33 . . . 7036 1 307 . 1 1 34 34 GLU H H 1 8.840 0.005 . 1 . . . . 34 . . . 7036 1 308 . 1 1 34 34 GLU HA H 1 4.017 0.005 . 1 . . . . 34 . . . 7036 1 309 . 1 1 34 34 GLU HB2 H 1 1.972 0.005 . 2 . . . . 34 . . . 7036 1 310 . 1 1 34 34 GLU HG2 H 1 2.272 0.005 . 2 . . . . 34 . . . 7036 1 311 . 1 1 34 34 GLU CA C 13 56.688 0.01 . 1 . . . . 34 . . . 7036 1 312 . 1 1 34 34 GLU CB C 13 28.302 0.01 . 1 . . . . 34 . . . 7036 1 313 . 1 1 34 34 GLU CG C 13 34.732 0.01 . 1 . . . . 34 . . . 7036 1 314 . 1 1 34 34 GLU N N 15 124.053 0.01 . 1 . . . . 34 . . . 7036 1 315 . 1 1 35 35 ASN H H 1 8.447 0.005 . 1 . . . . 35 . . . 7036 1 316 . 1 1 35 35 ASN HA H 1 4.568 0.005 . 1 . . . . 35 . . . 7036 1 317 . 1 1 35 35 ASN HB2 H 1 2.798 0.005 . 2 . . . . 35 . . . 7036 1 318 . 1 1 35 35 ASN HB3 H 1 2.740 0.005 . 2 . . . . 35 . . . 7036 1 319 . 1 1 35 35 ASN CA C 13 51.927 0.01 . 1 . . . . 35 . . . 7036 1 320 . 1 1 35 35 ASN CB C 13 36.434 0.01 . 1 . . . . 35 . . . 7036 1 321 . 1 1 35 35 ASN N N 15 113.909 0.01 . 1 . . . . 35 . . . 7036 1 322 . 1 1 36 36 ASP H H 1 7.249 0.005 . 1 . . . . 36 . . . 7036 1 323 . 1 1 36 36 ASP HA H 1 5.066 0.005 . 1 . . . . 36 . . . 7036 1 324 . 1 1 36 36 ASP HB2 H 1 2.986 0.005 . 2 . . . . 36 . . . 7036 1 325 . 1 1 36 36 ASP HB3 H 1 2.323 0.005 . 2 . . . . 36 . . . 7036 1 326 . 1 1 36 36 ASP CA C 13 50.733 0.01 . 1 . . . . 36 . . . 7036 1 327 . 1 1 36 36 ASP CB C 13 40.118 0.01 . 1 . . . . 36 . . . 7036 1 328 . 1 1 36 36 ASP N N 15 117.730 0.01 . 1 . . . . 36 . . . 7036 1 329 . 1 1 37 37 PRO CA C 13 62.030 0.01 . 1 . . . . 37 . . . 7036 1 330 . 1 1 37 37 PRO CB C 13 30.050 0.01 . 1 . . . . 37 . . . 7036 1 331 . 1 1 38 38 GLU H H 1 8.525 0.005 . 1 . . . . 38 . . . 7036 1 332 . 1 1 38 38 GLU HA H 1 4.072 0.005 . 1 . . . . 38 . . . 7036 1 333 . 1 1 38 38 GLU HB2 H 1 2.007 0.005 . 2 . . . . 38 . . . 7036 1 334 . 1 1 38 38 GLU HB3 H 1 1.796 0.005 . 2 . . . . 38 . . . 7036 1 335 . 1 1 38 38 GLU HG2 H 1 2.252 0.005 . 2 . . . . 38 . . . 7036 1 336 . 1 1 38 38 GLU HG3 H 1 2.184 0.005 . 2 . . . . 38 . . . 7036 1 337 . 1 1 38 38 GLU CA C 13 54.895 0.01 . 1 . . . . 38 . . . 7036 1 338 . 1 1 38 38 GLU CB C 13 27.766 0.01 . 1 . . . . 38 . . . 7036 1 339 . 1 1 38 38 GLU CG C 13 35.197 0.01 . 1 . . . . 38 . . . 7036 1 340 . 1 1 38 38 GLU N N 15 115.182 0.01 . 1 . . . . 38 . . . 7036 1 341 . 1 1 39 39 TRP H H 1 7.946 0.005 . 1 . . . . 39 . . . 7036 1 342 . 1 1 39 39 TRP HA H 1 4.960 0.005 . 1 . . . . 39 . . . 7036 1 343 . 1 1 39 39 TRP HB2 H 1 3.033 0.005 . 2 . . . . 39 . . . 7036 1 344 . 1 1 39 39 TRP HB3 H 1 2.907 0.005 . 2 . . . . 39 . . . 7036 1 345 . 1 1 39 39 TRP CA C 13 54.538 0.01 . 1 . . . . 39 . . . 7036 1 346 . 1 1 39 39 TRP CB C 13 31.510 0.01 . 1 . . . . 39 . . . 7036 1 347 . 1 1 39 39 TRP N N 15 120.026 0.01 . 1 . . . . 39 . . . 7036 1 348 . 1 1 40 40 TRP H H 1 9.315 0.005 . 1 . . . . 40 . . . 7036 1 349 . 1 1 40 40 TRP HA H 1 5.338 0.005 . 1 . . . . 40 . . . 7036 1 350 . 1 1 40 40 TRP HB2 H 1 3.007 0.005 . 2 . . . . 40 . . . 7036 1 351 . 1 1 40 40 TRP HB3 H 1 2.801 0.005 . 2 . . . . 40 . . . 7036 1 352 . 1 1 40 40 TRP CA C 13 51.360 0.01 . 1 . . . . 40 . . . 7036 1 353 . 1 1 40 40 TRP CB C 13 30.710 0.01 . 1 . . . . 40 . . . 7036 1 354 . 1 1 40 40 TRP N N 15 120.150 0.01 . 1 . . . . 40 . . . 7036 1 355 . 1 1 41 41 LYS H H 1 9.108 0.005 . 1 . . . . 41 . . . 7036 1 356 . 1 1 41 41 LYS HA H 1 4.863 0.005 . 1 . . . . 41 . . . 7036 1 357 . 1 1 41 41 LYS HB2 H 1 1.950 0.005 . 2 . . . . 41 . . . 7036 1 358 . 1 1 41 41 LYS HB3 H 1 1.518 0.005 . 2 . . . . 41 . . . 7036 1 359 . 1 1 41 41 LYS HG2 H 1 1.119 0.005 . 2 . . . . 41 . . . 7036 1 360 . 1 1 41 41 LYS HG3 H 1 1.211 0.005 . 2 . . . . 41 . . . 7036 1 361 . 1 1 41 41 LYS HD2 H 1 1.542 0.005 . 2 . . . . 41 . . . 7036 1 362 . 1 1 41 41 LYS HD3 H 1 1.583 0.005 . 2 . . . . 41 . . . 7036 1 363 . 1 1 41 41 LYS HE2 H 1 2.785 0.005 . 2 . . . . 41 . . . 7036 1 364 . 1 1 41 41 LYS HE3 H 1 2.731 0.005 . 2 . . . . 41 . . . 7036 1 365 . 1 1 41 41 LYS CA C 13 54.830 0.01 . 1 . . . . 41 . . . 7036 1 366 . 1 1 41 41 LYS CB C 13 32.325 0.01 . 1 . . . . 41 . . . 7036 1 367 . 1 1 41 41 LYS CG C 13 24.160 0.01 . 1 . . . . 41 . . . 7036 1 368 . 1 1 41 41 LYS CD C 13 27.706 0.01 . 1 . . . . 41 . . . 7036 1 369 . 1 1 41 41 LYS CE C 13 39.462 0.01 . 1 . . . . 41 . . . 7036 1 370 . 1 1 41 41 LYS N N 15 124.174 0.01 . 1 . . . . 41 . . . 7036 1 371 . 1 1 42 42 CYS H H 1 9.258 0.005 . 1 . . . . 42 . . . 7036 1 372 . 1 1 42 42 CYS HA H 1 5.564 0.005 . 1 . . . . 42 . . . 7036 1 373 . 1 1 42 42 CYS HB2 H 1 2.624 0.005 . 2 . . . . 42 . . . 7036 1 374 . 1 1 42 42 CYS CA C 13 56.056 0.01 . 1 . . . . 42 . . . 7036 1 375 . 1 1 42 42 CYS CB C 13 33.267 0.01 . 1 . . . . 42 . . . 7036 1 376 . 1 1 42 42 CYS N N 15 124.791 0.01 . 1 . . . . 42 . . . 7036 1 377 . 1 1 43 43 LYS H H 1 9.034 0.005 . 1 . . . . 43 . . . 7036 1 378 . 1 1 43 43 LYS HA H 1 5.474 0.005 . 1 . . . . 43 . . . 7036 1 379 . 1 1 43 43 LYS HB2 H 1 1.704 0.005 . 2 . . . . 43 . . . 7036 1 380 . 1 1 43 43 LYS CA C 13 61.680 0.01 . 1 . . . . 43 . . . 7036 1 381 . 1 1 43 43 LYS CB C 13 34.520 0.01 . 1 . . . . 43 . . . 7036 1 382 . 1 1 43 43 LYS N N 15 120.086 0.01 . 1 . . . . 43 . . . 7036 1 383 . 1 1 44 44 ASN H H 1 8.898 0.005 . 1 . . . . 44 . . . 7036 1 384 . 1 1 44 44 ASN HA H 1 4.860 0.005 . 1 . . . . 44 . . . 7036 1 385 . 1 1 44 44 ASN HB2 H 1 3.922 0.005 . 2 . . . . 44 . . . 7036 1 386 . 1 1 44 44 ASN HB3 H 1 2.900 0.005 . 2 . . . . 44 . . . 7036 1 387 . 1 1 44 44 ASN CA C 13 49.600 0.01 . 1 . . . . 44 . . . 7036 1 388 . 1 1 44 44 ASN CB C 13 37.613 0.01 . 1 . . . . 44 . . . 7036 1 389 . 1 1 44 44 ASN N N 15 125.865 0.01 . 1 . . . . 44 . . . 7036 1 390 . 1 1 45 45 ALA H H 1 9.194 0.005 . 1 . . . . 45 . . . 7036 1 391 . 1 1 45 45 ALA HA H 1 4.179 0.005 . 1 . . . . 45 . . . 7036 1 392 . 1 1 45 45 ALA HB1 H 1 1.524 0.005 . 1 . . . . 45 . . . 7036 1 393 . 1 1 45 45 ALA HB2 H 1 1.524 0.005 . 1 . . . . 45 . . . 7036 1 394 . 1 1 45 45 ALA HB3 H 1 1.524 0.005 . 1 . . . . 45 . . . 7036 1 395 . 1 1 45 45 ALA CA C 13 53.017 0.01 . 1 . . . . 45 . . . 7036 1 396 . 1 1 45 45 ALA CB C 13 17.130 0.01 . 1 . . . . 45 . . . 7036 1 397 . 1 1 45 45 ALA N N 15 120.406 0.01 . 1 . . . . 45 . . . 7036 1 398 . 1 1 46 46 ARG H H 1 7.371 0.005 . 1 . . . . 46 . . . 7036 1 399 . 1 1 46 46 ARG HA H 1 4.405 0.005 . 1 . . . . 46 . . . 7036 1 400 . 1 1 46 46 ARG HB2 H 1 2.055 0.005 . 2 . . . . 46 . . . 7036 1 401 . 1 1 46 46 ARG HB3 H 1 1.779 0.005 . 2 . . . . 46 . . . 7036 1 402 . 1 1 46 46 ARG HG2 H 1 1.642 0.005 . 2 . . . . 46 . . . 7036 1 403 . 1 1 46 46 ARG HD2 H 1 3.235 0.005 . 2 . . . . 46 . . . 7036 1 404 . 1 1 46 46 ARG HD3 H 1 3.159 0.005 . 2 . . . . 46 . . . 7036 1 405 . 1 1 46 46 ARG CA C 13 53.660 0.01 . 1 . . . . 46 . . . 7036 1 406 . 1 1 46 46 ARG CB C 13 28.822 0.01 . 1 . . . . 46 . . . 7036 1 407 . 1 1 46 46 ARG CG C 13 25.991 0.01 . 1 . . . . 46 . . . 7036 1 408 . 1 1 46 46 ARG CD C 13 41.605 0.01 . 1 . . . . 46 . . . 7036 1 409 . 1 1 46 46 ARG N N 15 114.646 0.01 . 1 . . . . 46 . . . 7036 1 410 . 1 1 47 47 GLY H H 1 8.154 0.005 . 1 . . . . 47 . . . 7036 1 411 . 1 1 47 47 GLY HA2 H 1 4.215 0.005 . 2 . . . . 47 . . . 7036 1 412 . 1 1 47 47 GLY HA3 H 1 3.438 0.005 . 2 . . . . 47 . . . 7036 1 413 . 1 1 47 47 GLY CA C 13 43.800 0.01 . 1 . . . . 47 . . . 7036 1 414 . 1 1 47 47 GLY N N 15 107.990 0.01 . 1 . . . . 47 . . . 7036 1 415 . 1 1 48 48 GLN H H 1 8.200 0.005 . 1 . . . . 48 . . . 7036 1 416 . 1 1 48 48 GLN HA H 1 4.259 0.005 . 1 . . . . 48 . . . 7036 1 417 . 1 1 48 48 GLN HB2 H 1 1.922 0.005 . 2 . . . . 48 . . . 7036 1 418 . 1 1 48 48 GLN HB3 H 1 2.009 0.005 . 2 . . . . 48 . . . 7036 1 419 . 1 1 48 48 GLN HG2 H 1 2.225 0.005 . 2 . . . . 48 . . . 7036 1 420 . 1 1 48 48 GLN HG3 H 1 2.308 0.005 . 2 . . . . 48 . . . 7036 1 421 . 1 1 48 48 GLN CA C 13 53.748 0.01 . 1 . . . . 48 . . . 7036 1 422 . 1 1 48 48 GLN CB C 13 27.924 0.01 . 1 . . . . 48 . . . 7036 1 423 . 1 1 48 48 GLN CG C 13 32.671 0.01 . 1 . . . . 48 . . . 7036 1 424 . 1 1 48 48 GLN N N 15 121.087 0.01 . 1 . . . . 48 . . . 7036 1 425 . 1 1 49 49 VAL H H 1 8.330 0.005 . 1 . . . . 49 . . . 7036 1 426 . 1 1 49 49 VAL HA H 1 5.402 0.005 . 1 . . . . 49 . . . 7036 1 427 . 1 1 49 49 VAL HB H 1 1.819 0.005 . 1 . . . . 49 . . . 7036 1 428 . 1 1 49 49 VAL HG11 H 1 0.841 0.005 . 2 . . . . 49 . . . 7036 1 429 . 1 1 49 49 VAL HG12 H 1 0.841 0.005 . 2 . . . . 49 . . . 7036 1 430 . 1 1 49 49 VAL HG13 H 1 0.841 0.005 . 2 . . . . 49 . . . 7036 1 431 . 1 1 49 49 VAL HG21 H 1 0.800 0.005 . 2 . . . . 49 . . . 7036 1 432 . 1 1 49 49 VAL HG22 H 1 0.800 0.005 . 2 . . . . 49 . . . 7036 1 433 . 1 1 49 49 VAL HG23 H 1 0.800 0.005 . 2 . . . . 49 . . . 7036 1 434 . 1 1 49 49 VAL CA C 13 58.094 0.01 . 1 . . . . 49 . . . 7036 1 435 . 1 1 49 49 VAL CB C 13 32.661 0.01 . 1 . . . . 49 . . . 7036 1 436 . 1 1 49 49 VAL CG1 C 13 19.715 0.01 . 1 . . . . 49 . . . 7036 1 437 . 1 1 49 49 VAL CG2 C 13 19.715 0.01 . 1 . . . . 49 . . . 7036 1 438 . 1 1 49 49 VAL N N 15 121.195 0.01 . 1 . . . . 49 . . . 7036 1 439 . 1 1 50 50 GLY H H 1 8.871 0.005 . 1 . . . . 50 . . . 7036 1 440 . 1 1 50 50 GLY HA2 H 1 3.852 0.005 . 2 . . . . 50 . . . 7036 1 441 . 1 1 50 50 GLY HA3 H 1 4.285 0.005 . 2 . . . . 50 . . . 7036 1 442 . 1 1 50 50 GLY CA C 13 43.475 0.01 . 1 . . . . 50 . . . 7036 1 443 . 1 1 50 50 GLY N N 15 112.477 0.01 . 1 . . . . 50 . . . 7036 1 444 . 1 1 51 51 LEU H H 1 9.019 0.005 . 1 . . . . 51 . . . 7036 1 445 . 1 1 51 51 LEU HA H 1 5.180 0.005 . 1 . . . . 51 . . . 7036 1 446 . 1 1 51 51 LEU HB2 H 1 1.527 0.005 . 2 . . . . 51 . . . 7036 1 447 . 1 1 51 51 LEU HB3 H 1 1.620 0.005 . 2 . . . . 51 . . . 7036 1 448 . 1 1 51 51 LEU HG H 1 1.625 0.005 . 1 . . . . 51 . . . 7036 1 449 . 1 1 51 51 LEU HD11 H 1 0.703 0.005 . 2 . . . . 51 . . . 7036 1 450 . 1 1 51 51 LEU HD12 H 1 0.703 0.005 . 2 . . . . 51 . . . 7036 1 451 . 1 1 51 51 LEU HD13 H 1 0.703 0.005 . 2 . . . . 51 . . . 7036 1 452 . 1 1 51 51 LEU HD21 H 1 0.450 0.005 . 2 . . . . 51 . . . 7036 1 453 . 1 1 51 51 LEU HD22 H 1 0.450 0.005 . 2 . . . . 51 . . . 7036 1 454 . 1 1 51 51 LEU HD23 H 1 0.450 0.005 . 2 . . . . 51 . . . 7036 1 455 . 1 1 51 51 LEU CA C 13 53.339 0.01 . 1 . . . . 51 . . . 7036 1 456 . 1 1 51 51 LEU CB C 13 42.493 0.01 . 1 . . . . 51 . . . 7036 1 457 . 1 1 51 51 LEU CG C 13 25.401 0.01 . 1 . . . . 51 . . . 7036 1 458 . 1 1 51 51 LEU CD1 C 13 20.530 0.01 . 1 . . . . 51 . . . 7036 1 459 . 1 1 51 51 LEU CD2 C 13 23.508 0.01 . 1 . . . . 51 . . . 7036 1 460 . 1 1 51 51 LEU N N 15 119.039 0.01 . 1 . . . . 51 . . . 7036 1 461 . 1 1 52 52 VAL H H 1 9.381 0.005 . 1 . . . . 52 . . . 7036 1 462 . 1 1 52 52 VAL HA H 1 4.840 0.005 . 1 . . . . 52 . . . 7036 1 463 . 1 1 52 52 VAL HB H 1 1.972 0.005 . 1 . . . . 52 . . . 7036 1 464 . 1 1 52 52 VAL HG11 H 1 0.890 0.005 . 2 . . . . 52 . . . 7036 1 465 . 1 1 52 52 VAL HG12 H 1 0.890 0.005 . 2 . . . . 52 . . . 7036 1 466 . 1 1 52 52 VAL HG13 H 1 0.890 0.005 . 2 . . . . 52 . . . 7036 1 467 . 1 1 52 52 VAL HG21 H 1 0.667 0.005 . 2 . . . . 52 . . . 7036 1 468 . 1 1 52 52 VAL HG22 H 1 0.667 0.005 . 2 . . . . 52 . . . 7036 1 469 . 1 1 52 52 VAL HG23 H 1 0.667 0.005 . 2 . . . . 52 . . . 7036 1 470 . 1 1 52 52 VAL CA C 13 56.566 0.01 . 1 . . . . 52 . . . 7036 1 471 . 1 1 52 52 VAL CB C 13 35.295 0.01 . 1 . . . . 52 . . . 7036 1 472 . 1 1 52 52 VAL CG1 C 13 21.091 0.01 . 1 . . . . 52 . . . 7036 1 473 . 1 1 52 52 VAL CG2 C 13 19.321 0.01 . 1 . . . . 52 . . . 7036 1 474 . 1 1 52 52 VAL N N 15 119.429 0.01 . 1 . . . . 52 . . . 7036 1 475 . 1 1 53 53 PRO CA C 13 59.460 0.01 . 1 . . . . 53 . . . 7036 1 476 . 1 1 53 53 PRO CB C 13 27.200 0.01 . 1 . . . . 53 . . . 7036 1 477 . 1 1 54 54 LYS H H 1 7.820 0.005 . 1 . . . . 54 . . . 7036 1 478 . 1 1 54 54 LYS HA H 1 2.963 0.005 . 1 . . . . 54 . . . 7036 1 479 . 1 1 54 54 LYS HB2 H 1 1.230 0.005 . 2 . . . . 54 . . . 7036 1 480 . 1 1 54 54 LYS HG2 H 1 0.397 0.005 . 2 . . . . 54 . . . 7036 1 481 . 1 1 54 54 LYS HG3 H 1 0.256 0.005 . 2 . . . . 54 . . . 7036 1 482 . 1 1 54 54 LYS HD2 H 1 0.349 0.005 . 2 . . . . 54 . . . 7036 1 483 . 1 1 54 54 LYS HD3 H 1 0.520 0.005 . 2 . . . . 54 . . . 7036 1 484 . 1 1 54 54 LYS HE2 H 1 2.530 0.005 . 2 . . . . 54 . . . 7036 1 485 . 1 1 54 54 LYS HE3 H 1 2.626 0.005 . 2 . . . . 54 . . . 7036 1 486 . 1 1 54 54 LYS CA C 13 57.080 0.01 . 1 . . . . 54 . . . 7036 1 487 . 1 1 54 54 LYS CB C 13 27.654 0.01 . 1 . . . . 54 . . . 7036 1 488 . 1 1 54 54 LYS CG C 13 29.037 0.01 . 1 . . . . 54 . . . 7036 1 489 . 1 1 54 54 LYS CD C 13 21.979 0.01 . 1 . . . . 54 . . . 7036 1 490 . 1 1 54 54 LYS CE C 13 40.187 0.01 . 1 . . . . 54 . . . 7036 1 491 . 1 1 54 54 LYS N N 15 125.969 0.01 . 1 . . . . 54 . . . 7036 1 492 . 1 1 55 55 ASN H H 1 8.251 0.005 . 1 . . . . 55 . . . 7036 1 493 . 1 1 55 55 ASN HA H 1 4.568 0.005 . 1 . . . . 55 . . . 7036 1 494 . 1 1 55 55 ASN HB2 H 1 2.737 0.005 . 2 . . . . 55 . . . 7036 1 495 . 1 1 55 55 ASN HB3 H 1 2.797 0.005 . 2 . . . . 55 . . . 7036 1 496 . 1 1 55 55 ASN CA C 13 51.927 0.01 . 1 . . . . 55 . . . 7036 1 497 . 1 1 55 55 ASN CB C 13 35.133 0.01 . 1 . . . . 55 . . . 7036 1 498 . 1 1 55 55 ASN N N 15 113.313 0.01 . 1 . . . . 55 . . . 7036 1 499 . 1 1 56 56 TYR H H 1 8.010 0.005 . 1 . . . . 56 . . . 7036 1 500 . 1 1 56 56 TYR HA H 1 4.700 0.005 . 1 . . . . 56 . . . 7036 1 501 . 1 1 56 56 TYR HB2 H 1 3.546 0.005 . 2 . . . . 56 . . . 7036 1 502 . 1 1 56 56 TYR HB3 H 1 3.266 0.005 . 2 . . . . 56 . . . 7036 1 503 . 1 1 56 56 TYR CA C 13 56.383 0.01 . 1 . . . . 56 . . . 7036 1 504 . 1 1 56 56 TYR CB C 13 36.901 0.01 . 1 . . . . 56 . . . 7036 1 505 . 1 1 56 56 TYR N N 15 118.833 0.01 . 1 . . . . 56 . . . 7036 1 506 . 1 1 57 57 VAL H H 1 7.237 0.005 . 1 . . . . 57 . . . 7036 1 507 . 1 1 57 57 VAL HA H 1 5.291 0.005 . 1 . . . . 57 . . . 7036 1 508 . 1 1 57 57 VAL HB H 1 1.776 0.005 . 1 . . . . 57 . . . 7036 1 509 . 1 1 57 57 VAL HG11 H 1 0.565 0.005 . 2 . . . . 57 . . . 7036 1 510 . 1 1 57 57 VAL HG12 H 1 0.565 0.005 . 2 . . . . 57 . . . 7036 1 511 . 1 1 57 57 VAL HG13 H 1 0.565 0.005 . 2 . . . . 57 . . . 7036 1 512 . 1 1 57 57 VAL HG21 H 1 0.368 0.005 . 2 . . . . 57 . . . 7036 1 513 . 1 1 57 57 VAL HG22 H 1 0.368 0.005 . 2 . . . . 57 . . . 7036 1 514 . 1 1 57 57 VAL HG23 H 1 0.368 0.005 . 2 . . . . 57 . . . 7036 1 515 . 1 1 57 57 VAL CA C 13 56.484 0.01 . 1 . . . . 57 . . . 7036 1 516 . 1 1 57 57 VAL CB C 13 34.313 0.01 . 1 . . . . 57 . . . 7036 1 517 . 1 1 57 57 VAL CG1 C 13 16.814 0.01 . 1 . . . . 57 . . . 7036 1 518 . 1 1 57 57 VAL CG2 C 13 20.046 0.01 . 1 . . . . 57 . . . 7036 1 519 . 1 1 57 57 VAL N N 15 109.790 0.01 . 1 . . . . 57 . . . 7036 1 520 . 1 1 58 58 VAL H H 1 8.646 0.005 . 1 . . . . 58 . . . 7036 1 521 . 1 1 58 58 VAL HA H 1 4.592 0.005 . 1 . . . . 58 . . . 7036 1 522 . 1 1 58 58 VAL HB H 1 1.898 0.005 . 1 . . . . 58 . . . 7036 1 523 . 1 1 58 58 VAL HG11 H 1 0.899 0.005 . 2 . . . . 58 . . . 7036 1 524 . 1 1 58 58 VAL HG12 H 1 0.899 0.005 . 2 . . . . 58 . . . 7036 1 525 . 1 1 58 58 VAL HG13 H 1 0.899 0.005 . 2 . . . . 58 . . . 7036 1 526 . 1 1 58 58 VAL HG21 H 1 0.854 0.005 . 2 . . . . 58 . . . 7036 1 527 . 1 1 58 58 VAL HG22 H 1 0.854 0.005 . 2 . . . . 58 . . . 7036 1 528 . 1 1 58 58 VAL HG23 H 1 0.854 0.005 . 2 . . . . 58 . . . 7036 1 529 . 1 1 58 58 VAL CA C 13 57.120 0.01 . 1 . . . . 58 . . . 7036 1 530 . 1 1 58 58 VAL CB C 13 33.738 0.01 . 1 . . . . 58 . . . 7036 1 531 . 1 1 58 58 VAL CG1 C 13 19.303 0.01 . 1 . . . . 58 . . . 7036 1 532 . 1 1 58 58 VAL CG2 C 13 18.632 0.01 . 1 . . . . 58 . . . 7036 1 533 . 1 1 58 58 VAL N N 15 116.900 0.01 . 1 . . . . 58 . . . 7036 1 534 . 1 1 59 59 VAL H H 1 8.538 0.005 . 1 . . . . 59 . . . 7036 1 535 . 1 1 59 59 VAL HA H 1 4.074 0.005 . 1 . . . . 59 . . . 7036 1 536 . 1 1 59 59 VAL HB H 1 1.997 0.005 . 1 . . . . 59 . . . 7036 1 537 . 1 1 59 59 VAL HG11 H 1 1.034 0.005 . 2 . . . . 59 . . . 7036 1 538 . 1 1 59 59 VAL HG12 H 1 1.034 0.005 . 2 . . . . 59 . . . 7036 1 539 . 1 1 59 59 VAL HG13 H 1 1.034 0.005 . 2 . . . . 59 . . . 7036 1 540 . 1 1 59 59 VAL HG21 H 1 0.898 0.005 . 2 . . . . 59 . . . 7036 1 541 . 1 1 59 59 VAL HG22 H 1 0.898 0.005 . 2 . . . . 59 . . . 7036 1 542 . 1 1 59 59 VAL HG23 H 1 0.898 0.005 . 2 . . . . 59 . . . 7036 1 543 . 1 1 59 59 VAL CA C 13 61.787 0.01 . 1 . . . . 59 . . . 7036 1 544 . 1 1 59 59 VAL CB C 13 30.646 0.01 . 1 . . . . 59 . . . 7036 1 545 . 1 1 59 59 VAL CG1 C 13 20.240 0.01 . 1 . . . . 59 . . . 7036 1 546 . 1 1 59 59 VAL CG2 C 13 20.025 0.01 . 1 . . . . 59 . . . 7036 1 547 . 1 1 59 59 VAL N N 15 125.447 0.01 . 1 . . . . 59 . . . 7036 1 548 . 1 1 60 60 LEU H H 1 8.969 0.005 . 1 . . . . 60 . . . 7036 1 549 . 1 1 60 60 LEU HA H 1 4.396 0.005 . 1 . . . . 60 . . . 7036 1 550 . 1 1 60 60 LEU HB2 H 1 1.514 0.005 . 2 . . . . 60 . . . 7036 1 551 . 1 1 60 60 LEU HG H 1 1.509 0.005 . 1 . . . . 60 . . . 7036 1 552 . 1 1 60 60 LEU HD11 H 1 0.778 0.005 . 2 . . . . 60 . . . 7036 1 553 . 1 1 60 60 LEU HD12 H 1 0.778 0.005 . 2 . . . . 60 . . . 7036 1 554 . 1 1 60 60 LEU HD13 H 1 0.778 0.005 . 2 . . . . 60 . . . 7036 1 555 . 1 1 60 60 LEU HD21 H 1 0.722 0.005 . 2 . . . . 60 . . . 7036 1 556 . 1 1 60 60 LEU HD22 H 1 0.722 0.005 . 2 . . . . 60 . . . 7036 1 557 . 1 1 60 60 LEU HD23 H 1 0.722 0.005 . 2 . . . . 60 . . . 7036 1 558 . 1 1 60 60 LEU CA C 13 53.871 0.01 . 1 . . . . 60 . . . 7036 1 559 . 1 1 60 60 LEU CB C 13 41.023 0.01 . 1 . . . . 60 . . . 7036 1 560 . 1 1 60 60 LEU CG C 13 25.460 0.01 . 1 . . . . 60 . . . 7036 1 561 . 1 1 60 60 LEU CD1 C 13 23.899 0.01 . 1 . . . . 60 . . . 7036 1 562 . 1 1 60 60 LEU CD2 C 13 21.022 0.01 . 1 . . . . 60 . . . 7036 1 563 . 1 1 60 60 LEU N N 15 128.966 0.01 . 1 . . . . 60 . . . 7036 1 564 . 1 1 61 61 SER H H 1 8.009 0.005 . 1 . . . . 61 . . . 7036 1 565 . 1 1 61 61 SER HA H 1 4.184 0.005 . 1 . . . . 61 . . . 7036 1 566 . 1 1 61 61 SER HB2 H 1 3.862 0.005 . 2 . . . . 61 . . . 7036 1 567 . 1 1 61 61 SER HB3 H 1 3.800 0.005 . 2 . . . . 61 . . . 7036 1 568 . 1 1 61 61 SER CA C 13 58.088 0.01 . 1 . . . . 61 . . . 7036 1 569 . 1 1 61 61 SER CB C 13 62.919 0.01 . 1 . . . . 61 . . . 7036 1 570 . 1 1 61 61 SER N N 15 119.812 0.01 . 1 . . . . 61 . . . 7036 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_list_1 _Heteronucl_T1_list.Entry_ID 7036 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800.154 _Heteronucl_T1_list.T1_coherence_type NzHz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 6 T1/T2/HetNOE 1 $sample_1 . 7036 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 1 1 GLY H H 1 322.838621 . . . . . . 7036 1 2 . 1 1 2 2 SER H H 1 431.056117 . . . . . . 7036 1 3 . 1 1 3 3 HIS H H 1 426.255842 . . . . . . 7036 1 4 . 1 1 4 4 VAL H H 1 443.486992 . . . . . . 7036 1 5 . 1 1 5 5 VAL H H 1 435.611405 . . . . . . 7036 1 6 . 1 1 6 6 GLN H H 1 422.692423 . . . . . . 7036 1 7 . 1 1 7 7 THR H H 1 496.005452 . . . . . . 7036 1 8 . 1 1 9 9 TYR H H 1 470.383631 . . . . . . 7036 1 9 . 1 1 10 10 PRO H H 1 448.783579 . . . . . . 7036 1 10 . 1 1 11 11 PHE H H 1 442.015701 . . . . . . 7036 1 11 . 1 1 12 12 SER H H 1 348.979 . . . . . . 7036 1 12 . 1 1 13 13 SER H H 1 466.001219 . . . . . . 7036 1 13 . 1 1 14 14 VAL H H 1 392.523318 . . . . . . 7036 1 14 . 1 1 15 15 THR H H 1 443.793993 . . . . . . 7036 1 15 . 1 1 16 16 GLU H H 1 454.173139 . . . . . . 7036 1 16 . 1 1 17 17 GLU H H 1 410.684183 . . . . . . 7036 1 17 . 1 1 18 18 GLU H H 1 472.737682 . . . . . . 7036 1 18 . 1 1 20 20 ASN H H 1 466.366514 . . . . . . 7036 1 19 . 1 1 21 21 PHE H H 1 452.41046 . . . . . . 7036 1 20 . 1 1 22 22 GLU H H 1 440.458729 . . . . . . 7036 1 21 . 1 1 23 23 LYS H H 1 475.672969 . . . . . . 7036 1 22 . 1 1 24 24 GLY H H 1 427.822031 . . . . . . 7036 1 23 . 1 1 25 25 GLU H H 1 443.036009 . . . . . . 7036 1 24 . 1 1 26 26 THR H H 1 484.398295 . . . . . . 7036 1 25 . 1 1 27 27 MET H H 1 380.58314 . . . . . . 7036 1 26 . 1 1 28 28 GLU H H 1 472.18873 . . . . . . 7036 1 27 . 1 1 29 29 VAL H H 1 475.792231 . . . . . . 7036 1 28 . 1 1 30 30 ILE H H 1 405.455829 . . . . . . 7036 1 29 . 1 1 32 32 LYS H H 1 474.921661 . . . . . . 7036 1 30 . 1 1 33 33 PRO H H 1 461.433392 . . . . . . 7036 1 31 . 1 1 34 34 GLU H H 1 427.658681 . . . . . . 7036 1 32 . 1 1 36 36 ASP H H 1 464.553708 . . . . . . 7036 1 33 . 1 1 37 37 PRO H H 1 449.961956 . . . . . . 7036 1 34 . 1 1 38 38 GLU H H 1 465.841396 . . . . . . 7036 1 35 . 1 1 39 39 TRP H H 1 466.649619 . . . . . . 7036 1 36 . 1 1 40 40 TRP H H 1 464.640234 . . . . . . 7036 1 37 . 1 1 41 41 LYS H H 1 453.939127 . . . . . . 7036 1 38 . 1 1 42 42 CYS H H 1 450.062506 . . . . . . 7036 1 39 . 1 1 43 43 LYS H H 1 394.151378 . . . . . . 7036 1 40 . 1 1 44 44 ASN H H 1 471.694178 . . . . . . 7036 1 41 . 1 1 45 45 ALA H H 1 447.259282 . . . . . . 7036 1 42 . 1 1 46 46 ARG H H 1 469.960917 . . . . . . 7036 1 43 . 1 1 47 47 GLY H H 1 308.219395 . . . . . . 7036 1 44 . 1 1 48 48 GLN H H 1 433.273828 . . . . . . 7036 1 45 . 1 1 49 49 VAL H H 1 454.113939 . . . . . . 7036 1 46 . 1 1 50 50 GLY H H 1 466.390937 . . . . . . 7036 1 47 . 1 1 52 52 VAL H H 1 428.930903 . . . . . . 7036 1 48 . 1 1 53 53 PRO H H 1 432.737583 . . . . . . 7036 1 49 . 1 1 54 54 LYS H H 1 437.089491 . . . . . . 7036 1 50 . 1 1 55 55 ASN H H 1 397.629435 . . . . . . 7036 1 51 . 1 1 56 56 TYR H H 1 446.694962 . . . . . . 7036 1 52 . 1 1 57 57 VAL H H 1 461.838765 . . . . . . 7036 1 53 . 1 1 58 58 VAL H H 1 441.805229 . . . . . . 7036 1 54 . 1 1 59 59 VAL H H 1 318.821132 . . . . . . 7036 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_list_1 _Heteronucl_T2_list.Entry_ID 7036 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $conditions_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 800.154 _Heteronucl_T2_list.T2_coherence_type NzHz _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 6 T1/T2/HetNOE 1 $sample_1 . 7036 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 1 1 GLY H H 1 70.97935 . . . . . . . . 7036 1 2 . 1 1 2 2 SER H H 1 64.612597 . . . . . . . . 7036 1 3 . 1 1 3 3 HIS H H 1 58.903746 . . . . . . . . 7036 1 4 . 1 1 4 4 VAL H H 1 62.073903 . . . . . . . . 7036 1 5 . 1 1 5 5 VAL H H 1 61.350218 . . . . . . . . 7036 1 6 . 1 1 6 6 GLN H H 1 61.36825 . . . . . . . . 7036 1 7 . 1 1 7 7 THR H H 1 60.970097 . . . . . . . . 7036 1 8 . 1 1 9 9 TYR H H 1 58.242924 . . . . . . . . 7036 1 9 . 1 1 10 10 PRO H H 1 60.086626 . . . . . . . . 7036 1 10 . 1 1 11 11 PHE H H 1 62.547301 . . . . . . . . 7036 1 11 . 1 1 12 12 SER H H 1 67.491121 . . . . . . . . 7036 1 12 . 1 1 13 13 SER H H 1 41.976961 . . . . . . . . 7036 1 13 . 1 1 14 14 VAL H H 1 46.166291 . . . . . . . . 7036 1 14 . 1 1 15 15 THR H H 1 61.184748 . . . . . . . . 7036 1 15 . 1 1 16 16 GLU H H 1 55.23508 . . . . . . . . 7036 1 16 . 1 1 17 17 GLU H H 1 75.925159 . . . . . . . . 7036 1 17 . 1 1 18 18 GLU H H 1 67.974791 . . . . . . . . 7036 1 18 . 1 1 20 20 ASN H H 1 59.205471 . . . . . . . . 7036 1 19 . 1 1 21 21 PHE H H 1 61.506766 . . . . . . . . 7036 1 20 . 1 1 22 22 GLU H H 1 61.667443 . . . . . . . . 7036 1 21 . 1 1 23 23 LYS H H 1 54.441276 . . . . . . . . 7036 1 22 . 1 1 24 24 GLY H H 1 56.933856 . . . . . . . . 7036 1 23 . 1 1 25 25 GLU H H 1 59.654949 . . . . . . . . 7036 1 24 . 1 1 26 26 THR H H 1 63.341727 . . . . . . . . 7036 1 25 . 1 1 27 27 MET H H 1 50.309675 . . . . . . . . 7036 1 26 . 1 1 28 28 GLU H H 1 57.686435 . . . . . . . . 7036 1 27 . 1 1 29 29 VAL H H 1 51.463253 . . . . . . . . 7036 1 28 . 1 1 30 30 ILE H H 1 66.506194 . . . . . . . . 7036 1 29 . 1 1 32 32 LYS H H 1 58.917685 . . . . . . . . 7036 1 30 . 1 1 33 33 PRO H H 1 54.809594 . . . . . . . . 7036 1 31 . 1 1 34 34 GLU H H 1 50.200625 . . . . . . . . 7036 1 32 . 1 1 36 36 ASP H H 1 63.771244 . . . . . . . . 7036 1 33 . 1 1 37 37 PRO H H 1 88.323449 . . . . . . . . 7036 1 34 . 1 1 38 38 GLU H H 1 59.10526 . . . . . . . . 7036 1 35 . 1 1 39 39 TRP H H 1 61.564836 . . . . . . . . 7036 1 36 . 1 1 40 40 TRP H H 1 54.498173 . . . . . . . . 7036 1 37 . 1 1 41 41 LYS H H 1 59.665579 . . . . . . . . 7036 1 38 . 1 1 42 42 CYS H H 1 59.866319 . . . . . . . . 7036 1 39 . 1 1 43 43 LYS H H 1 56.692963 . . . . . . . . 7036 1 40 . 1 1 44 44 ASN H H 1 65.279683 . . . . . . . . 7036 1 41 . 1 1 45 45 ALA H H 1 77.602635 . . . . . . . . 7036 1 42 . 1 1 46 46 ARG H H 1 69.67185 . . . . . . . . 7036 1 43 . 1 1 47 47 GLY H H 1 115.789823 . . . . . . . . 7036 1 44 . 1 1 48 48 GLN H H 1 61.197133 . . . . . . . . 7036 1 45 . 1 1 49 49 VAL H H 1 54.292422 . . . . . . . . 7036 1 46 . 1 1 50 50 GLY H H 1 56.589351 . . . . . . . . 7036 1 47 . 1 1 52 52 VAL H H 1 57.583902 . . . . . . . . 7036 1 48 . 1 1 53 53 PRO H H 1 57.022756 . . . . . . . . 7036 1 49 . 1 1 54 54 LYS H H 1 54.666938 . . . . . . . . 7036 1 50 . 1 1 55 55 ASN H H 1 65.135371 . . . . . . . . 7036 1 51 . 1 1 56 56 TYR H H 1 60.138732 . . . . . . . . 7036 1 52 . 1 1 57 57 VAL H H 1 70.197712 . . . . . . . . 7036 1 53 . 1 1 58 58 VAL H H 1 73.075929 . . . . . . . . 7036 1 54 . 1 1 59 59 VAL H H 1 156.605697 . . . . . . . . 7036 1 stop_ save_