data_17417 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17417 _Entry.Title ; mutant C335A, K309C of the Nek2 kinase leucine zipper ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-01-20 _Entry.Accession_date 2011-01-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'backbone assignment of the C335A, K309C mutant of the leucine zipper of Nek2 kinase' _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 Mark Pfuhl . . . 17417 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17417 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17417 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 88 17417 '15N chemical shifts' 46 17417 '1H chemical shifts' 186 17417 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 . . 2012-03-09 2011-01-20 update BMRB 'update entry citation' 17417 2 . . 2011-07-01 2011-01-20 update BMRB 'update entry citation' 17417 1 . . 2011-04-08 2011-01-20 original author 'original release' 17417 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17417 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21669869 _Citation.Full_citation . _Citation.Title 'An undecided coiled coil: the leucine zipper of Nek2 kinase exhibits atypical conformational exchange dynamics.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 286 _Citation.Journal_issue 31 _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 27537 _Citation.Page_last 27547 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Rebecca Croasdale . . . 17417 1 2 Frank Ivins . J. . 17417 1 3 Fred Muskett . . . 17417 1 4 Tina Daviter . . . 17417 1 5 David Scott . J. . 17417 1 6 Tara Hardy . . . 17417 1 7 Steven Smerdon . J. . 17417 1 8 Andrew Fry . M. . 17417 1 9 Mark Pfuhl . . . 17417 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17417 _Assembly.ID 1 _Assembly.Name LZ5 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _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 5438.1991 _Assembly.Enzyme_commission_number 2.7.11.1 _Assembly.Details 'symmetrical, dimeric coiled-coil' _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 'LZ5, chain 1' 1 $LZ5C335AK309C A . yes native no no 1 monomer 'single coiled coil helix' 17417 1 2 'LZ5, chain 2' 1 $LZ5C335AK309C B . yes native no no 1 monomer 'single coiled coil helix' 17417 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 12 12 SG . 2 . 1 CYS 12 12 SG . . . . . . . . . . 17417 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 CYS 12 12 . . 309 CYS HG 17417 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LZ5C335AK309C _Entity.Sf_category entity _Entity.Sf_framecode LZ5C335AK309C _Entity.Entry_ID 17417 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LZ5C335AK309C _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMAVLSELKLCEIQLQERE RALKAREERLEQKEQELAVR ERLAED ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'residues 1-4 are a cloning artifact' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Leucine zipper, oligomerisation & regulation domain of Nek2 kinase' _Entity.Mutation ; Cys 335 -> Ala Lys 309 -> Cys ; _Entity.EC_number 2.7.11.1 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5438.1991 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'natural symmetric coiled coil dimer crosslinked by disulfide bridge' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . . UNP NEK2_HUMAN . Nek2 . . . . . . . . . . . . . . 17417 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'serine threonine kinase' 17417 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 1 298 GLY . 17417 1 2 299 ALA . 17417 1 3 300 MET . 17417 1 4 301 ALA . 17417 1 5 302 VAL . 17417 1 6 303 LEU . 17417 1 7 304 SER . 17417 1 8 305 GLU . 17417 1 9 306 LEU . 17417 1 10 307 LYS . 17417 1 11 308 LEU . 17417 1 12 309 CYS . 17417 1 13 310 GLU . 17417 1 14 311 ILE . 17417 1 15 312 GLN . 17417 1 16 313 LEU . 17417 1 17 314 GLN . 17417 1 18 315 GLU . 17417 1 19 316 ARG . 17417 1 20 317 GLU . 17417 1 21 318 ARG . 17417 1 22 319 ALA . 17417 1 23 320 LEU . 17417 1 24 321 LYS . 17417 1 25 322 ALA . 17417 1 26 323 ARG . 17417 1 27 324 GLU . 17417 1 28 325 GLU . 17417 1 29 326 ARG . 17417 1 30 327 LEU . 17417 1 31 328 GLU . 17417 1 32 329 GLN . 17417 1 33 330 LYS . 17417 1 34 331 GLU . 17417 1 35 332 GLN . 17417 1 36 333 GLU . 17417 1 37 334 LEU . 17417 1 38 335 ALA . 17417 1 39 336 VAL . 17417 1 40 337 ARG . 17417 1 41 338 GLU . 17417 1 42 339 ARG . 17417 1 43 340 LEU . 17417 1 44 341 ALA . 17417 1 45 342 GLU . 17417 1 46 343 ASP . 17417 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 17417 1 . ALA 2 2 17417 1 . MET 3 3 17417 1 . ALA 4 4 17417 1 . VAL 5 5 17417 1 . LEU 6 6 17417 1 . SER 7 7 17417 1 . GLU 8 8 17417 1 . LEU 9 9 17417 1 . LYS 10 10 17417 1 . LEU 11 11 17417 1 . CYS 12 12 17417 1 . GLU 13 13 17417 1 . ILE 14 14 17417 1 . GLN 15 15 17417 1 . LEU 16 16 17417 1 . GLN 17 17 17417 1 . GLU 18 18 17417 1 . ARG 19 19 17417 1 . GLU 20 20 17417 1 . ARG 21 21 17417 1 . ALA 22 22 17417 1 . LEU 23 23 17417 1 . LYS 24 24 17417 1 . ALA 25 25 17417 1 . ARG 26 26 17417 1 . GLU 27 27 17417 1 . GLU 28 28 17417 1 . ARG 29 29 17417 1 . LEU 30 30 17417 1 . GLU 31 31 17417 1 . GLN 32 32 17417 1 . LYS 33 33 17417 1 . GLU 34 34 17417 1 . GLN 35 35 17417 1 . GLU 36 36 17417 1 . LEU 37 37 17417 1 . ALA 38 38 17417 1 . VAL 39 39 17417 1 . ARG 40 40 17417 1 . GLU 41 41 17417 1 . ARG 42 42 17417 1 . LEU 43 43 17417 1 . ALA 44 44 17417 1 . GLU 45 45 17417 1 . ASP 46 46 17417 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 17417 _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 $LZ5C335AK309C . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens n.a. n.a. . . . . . . . . . . . . . . NEK2_HUMAN . . . . 17417 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 17417 _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 $LZ5C335AK309C . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 'BL21 STAR' . . . . . . . . . . . . . . pETM-11 . . . . . . 17417 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17417 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'To ensure formation of the disulfide bond a non reducing buffer was used. Furthermore, air was bubbled through the sample at a volume of 10mL, pH 8.0 at a rate of 20-30 bubbles per minute for 30mins.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 LZ5C335AK309C [U-15N] . . 1 $LZ5C335AK309C . . 0.8 . . mM 0.1 . . . 17417 1 2 H2O 'natural abundance' . . . . . . 55 . . M 0 . . . 17417 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 0.5 . . . 17417 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 0.5 . . . 17417 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.0002 . . . 17417 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17417 1 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17417 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17417 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'To ensure formation of the disulfide bond a non reducing buffer was used. Furthermore, air was bubbled through the sample at a volume of 10mL, pH 8.0 at a rate of 20-30 bubbles per minute for 30mins.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 LZ5C335AK309C '[U-13C; U-15N]' . . 1 $LZ5C335AK309C . . 0.8 . . mM 0.1 . . . 17417 2 2 H2O 'natural abundance' . . . . . . 55 . . M 0 . . . 17417 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 0.5 . . . 17417 2 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 0.5 . . . 17417 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % 0.0002 . . . 17417 2 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17417 2 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17417 2 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 17417 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 80 1 mM 17417 1 pH 7.2 0.03 pH 17417 1 pressure 1 . atm 17417 1 temperature 298 0.2 K 17417 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 17417 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 80 1 mM 17417 2 pH 6.0 0.03 pH 17417 2 pressure 1 . atm 17417 2 temperature 298 0.2 K 17417 2 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 17417 _Software.ID 1 _Software.Name ANALYSIS _Software.Version 2.1 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 17417 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17417 1 'chemical shift calculation' 17417 1 'peak picking' 17417 1 stop_ save_ save_DANGLE _Software.Sf_category software _Software.Sf_framecode DANGLE _Software.Entry_ID 17417 _Software.ID 2 _Software.Name DANGLE _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 17417 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'calculate backbone torsion angles from chemical shifts' 17417 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17417 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' 'Karlsruhe, Germany' http://www.bruker-biospin.com/ 17417 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17417 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17417 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17417 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 17417 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 17417 _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 . . . . . . . . . . . . . . . . 17417 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17417 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17417 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17417 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17417 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17417 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17417 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 17417 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . 1 $citation_1 . . 1 $citation_1 17417 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $citation_1 . . 1 $citation_1 17417 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $citation_1 . . 1 $citation_1 17417 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 17417 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 'averaging of resonance in different spectra' _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 '2D 1H-15N HSQC' . . isotropic 17417 1 2 '3D 1H-15N NOESY' . . isotropic 17417 1 3 '3D HNCACB' . . isotropic 17417 1 4 '3D HBHA(CO)NH' . . isotropic 17417 1 5 '3D CBCA(CO)NH' . . isotropic 17417 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 ALA HA H 1 4.286 0.005 . 1 . 380 . . 299 ALA HA . 17417 1 2 . 1 1 2 2 ALA HB1 H 1 1.342 0.005 . 1 . 379 . . 299 ALA HB1 . 17417 1 3 . 1 1 2 2 ALA HB2 H 1 1.342 0.005 . 1 . 379 . . 299 ALA HB2 . 17417 1 4 . 1 1 2 2 ALA HB3 H 1 1.342 0.005 . 1 . 379 . . 299 ALA HB3 . 17417 1 5 . 1 1 2 2 ALA CA C 13 52.683 0.05 . 1 . 364 . . 299 ALA CA . 17417 1 6 . 1 1 2 2 ALA CB C 13 19.326 0.05 . 1 . 363 . . 299 ALA CB . 17417 1 7 . 1 1 3 3 MET H H 1 8.391 0.002 . 1 . 3 . . 300 MET H . 17417 1 8 . 1 1 3 3 MET HA H 1 4.365 0.005 . 1 . 232 . . 300 MET HA . 17417 1 9 . 1 1 3 3 MET HB2 H 1 2.019 0.005 . 1 . 235 . . 300 MET HB2 . 17417 1 10 . 1 1 3 3 MET HB3 H 1 2.019 0.005 . 1 . 234 . . 300 MET HB3 . 17417 1 11 . 1 1 3 3 MET CA C 13 55.526 0.012 . 1 . 108 . . 300 MET CA . 17417 1 12 . 1 1 3 3 MET CB C 13 32.956 0.036 . 1 . 109 . . 300 MET CB . 17417 1 13 . 1 1 3 3 MET N N 15 119.678 0.053 . 1 . 4 . . 300 MET N . 17417 1 14 . 1 1 4 4 ALA H H 1 8.266 0.007 . 1 . 75 . . 301 ALA H . 17417 1 15 . 1 1 4 4 ALA HA H 1 4.283 0.008 . 1 . 233 . . 301 ALA HA . 17417 1 16 . 1 1 4 4 ALA HB1 H 1 1.322 0.01 . 1 . 236 . . 301 ALA HB1 . 17417 1 17 . 1 1 4 4 ALA HB2 H 1 1.322 0.01 . 1 . 236 . . 301 ALA HB2 . 17417 1 18 . 1 1 4 4 ALA HB3 H 1 1.322 0.01 . 1 . 236 . . 301 ALA HB3 . 17417 1 19 . 1 1 4 4 ALA CA C 13 52.550 0.045 . 1 . 79 . . 301 ALA CA . 17417 1 20 . 1 1 4 4 ALA CB C 13 19.104 0.066 . 1 . 78 . . 301 ALA CB . 17417 1 21 . 1 1 4 4 ALA N N 15 125.867 0.056 . 1 . 76 . . 301 ALA N . 17417 1 22 . 1 1 5 5 VAL H H 1 8.047 0.007 . 1 . 43 . . 302 VAL H . 17417 1 23 . 1 1 5 5 VAL HA H 1 4.018 0.002 . 1 . 237 . . 302 VAL HA . 17417 1 24 . 1 1 5 5 VAL HB H 1 2.022 0.007 . 1 . 238 . . 302 VAL HB . 17417 1 25 . 1 1 5 5 VAL CA C 13 62.565 0.031 . 1 . 83 . . 302 VAL CA . 17417 1 26 . 1 1 5 5 VAL CB C 13 32.585 0.038 . 1 . 84 . . 302 VAL CB . 17417 1 27 . 1 1 5 5 VAL N N 15 119.684 0.043 . 1 . 44 . . 302 VAL N . 17417 1 28 . 1 1 6 6 LEU H H 1 8.229 0.006 . 1 . 11 . . 303 LEU H . 17417 1 29 . 1 1 6 6 LEU HA H 1 4.300 0.006 . 1 . 239 . . 303 LEU HA . 17417 1 30 . 1 1 6 6 LEU HB2 H 1 1.622 0.001 . 1 . 240 . . 303 LEU HB2 . 17417 1 31 . 1 1 6 6 LEU HB3 H 1 1.519 0.002 . 1 . 241 . . 303 LEU HB3 . 17417 1 32 . 1 1 6 6 LEU CA C 13 55.476 0.037 . 1 . 68 . . 303 LEU CA . 17417 1 33 . 1 1 6 6 LEU CB C 13 42.315 0.022 . 1 . 67 . . 303 LEU CB . 17417 1 34 . 1 1 6 6 LEU N N 15 125.414 0.045 . 1 . 12 . . 303 LEU N . 17417 1 35 . 1 1 7 7 SER H H 1 8.124 0.007 . 1 . 15 . . 304 SER H . 17417 1 36 . 1 1 7 7 SER HA H 1 4.282 0.02 . 1 . 242 . . 304 SER HA . 17417 1 37 . 1 1 7 7 SER HB2 H 1 3.972 0.01 . 1 . 243 . . 304 SER HB2 . 17417 1 38 . 1 1 7 7 SER HB3 H 1 3.833 0.003 . 1 . 244 . . 304 SER HB3 . 17417 1 39 . 1 1 7 7 SER CA C 13 58.810 0.077 . 1 . 65 . . 304 SER CA . 17417 1 40 . 1 1 7 7 SER CB C 13 63.751 0.083 . 1 . 66 . . 304 SER CB . 17417 1 41 . 1 1 7 7 SER N N 15 116.299 0.033 . 1 . 16 . . 304 SER N . 17417 1 42 . 1 1 8 8 GLU H H 1 8.476 0.01 . 1 . 25 . . 305 GLU H . 17417 1 43 . 1 1 8 8 GLU HA H 1 4.130 0.01 . 1 . 245 . . 305 GLU HA . 17417 1 44 . 1 1 8 8 GLU HB2 H 1 2.004 0.004 . 1 . 246 . . 305 GLU HB2 . 17417 1 45 . 1 1 8 8 GLU HB3 H 1 2.004 0.004 . 1 . 247 . . 305 GLU HB3 . 17417 1 46 . 1 1 8 8 GLU CA C 13 58.217 0.025 . 1 . 70 . . 305 GLU CA . 17417 1 47 . 1 1 8 8 GLU CB C 13 29.848 0.045 . 1 . 69 . . 305 GLU CB . 17417 1 48 . 1 1 8 8 GLU N N 15 122.426 0.046 . 1 . 26 . . 305 GLU N . 17417 1 49 . 1 1 9 9 LEU H H 1 8.095 0.005 . 1 . 7 . . 306 LEU H . 17417 1 50 . 1 1 9 9 LEU HA H 1 4.152 0.013 . 1 . 269 . . 306 LEU HA . 17417 1 51 . 1 1 9 9 LEU HB2 H 1 1.593 0.001 . 1 . 270 . . 306 LEU HB2 . 17417 1 52 . 1 1 9 9 LEU HB3 H 1 1.593 0.001 . 1 . 271 . . 306 LEU HB3 . 17417 1 53 . 1 1 9 9 LEU CA C 13 56.647 0.03 . 1 . 111 . . 306 LEU CA . 17417 1 54 . 1 1 9 9 LEU CB C 13 41.975 0.015 . 1 . 110 . . 306 LEU CB . 17417 1 55 . 1 1 9 9 LEU N N 15 121.343 0.036 . 1 . 8 . . 306 LEU N . 17417 1 56 . 1 1 10 10 LYS H H 1 8.066 0.008 . 1 . 178 . . 307 LYS H . 17417 1 57 . 1 1 10 10 LYS HA H 1 4.047 0.008 . 1 . 297 . . 307 LYS HA . 17417 1 58 . 1 1 10 10 LYS HB2 H 1 1.839 0.002 . 1 . 374 . . 307 LYS HB2 . 17417 1 59 . 1 1 10 10 LYS HB3 H 1 1.839 0.002 . 1 . 373 . . 307 LYS HB3 . 17417 1 60 . 1 1 10 10 LYS CA C 13 57.412 0.05 . 1 . 272 . . 307 LYS CA . 17417 1 61 . 1 1 10 10 LYS CB C 13 32.702 0.05 . 1 . 273 . . 307 LYS CB . 17417 1 62 . 1 1 10 10 LYS N N 15 120.525 0.028 . 1 . 179 . . 307 LYS N . 17417 1 63 . 1 1 11 11 LEU H H 1 8.130 0.001 . 1 . 371 . . 308 LEU H . 17417 1 64 . 1 1 11 11 LEU HA H 1 4.115 0.001 . 1 . 296 . . 308 LEU HA . 17417 1 65 . 1 1 11 11 LEU HB2 H 1 1.586 0.005 . 1 . 375 . . 308 LEU HB2 . 17417 1 66 . 1 1 11 11 LEU HB3 H 1 1.741 0.005 . 1 . 376 . . 308 LEU HB3 . 17417 1 67 . 1 1 11 11 LEU CA C 13 57.455 0.05 . 1 . 295 . . 308 LEU CA . 17417 1 68 . 1 1 11 11 LEU CB C 13 41.769 0.05 . 1 . 294 . . 308 LEU CB . 17417 1 69 . 1 1 11 11 LEU N N 15 120.113 0.021 . 1 . 372 . . 308 LEU N . 17417 1 70 . 1 1 12 12 CYS H H 1 8.222 0.007 . 1 . 49 . . 309 CYS H . 17417 1 71 . 1 1 12 12 CYS HA H 1 4.357 0.001 . 1 . 191 . . 309 CYS HA . 17417 1 72 . 1 1 12 12 CYS HB2 H 1 3.182 0.003 . 1 . 193 . . 309 CYS HB2 . 17417 1 73 . 1 1 12 12 CYS HB3 H 1 3.182 0.003 . 1 . 192 . . 309 CYS HB3 . 17417 1 74 . 1 1 12 12 CYS CA C 13 57.826 0.005 . 1 . 138 . . 309 CYS CA . 17417 1 75 . 1 1 12 12 CYS CB C 13 39.586 0.007 . 1 . 137 . . 309 CYS CB . 17417 1 76 . 1 1 12 12 CYS N N 15 117.380 0.026 . 1 . 50 . . 309 CYS N . 17417 1 77 . 1 1 13 13 GLU H H 1 8.229 0.006 . 1 . 31 . . 310 GLU H . 17417 1 78 . 1 1 13 13 GLU HA H 1 3.950 0.018 . 1 . 274 . . 310 GLU HA . 17417 1 79 . 1 1 13 13 GLU HB2 H 1 1.938 0.005 . 1 . 378 . . 310 GLU HB2 . 17417 1 80 . 1 1 13 13 GLU HB3 H 1 1.938 0.005 . 1 . 377 . . 310 GLU HB3 . 17417 1 81 . 1 1 13 13 GLU CA C 13 59.395 0.05 . 1 . 275 . . 310 GLU CA . 17417 1 82 . 1 1 13 13 GLU CB C 13 29.749 0.05 . 1 . 276 . . 310 GLU CB . 17417 1 83 . 1 1 13 13 GLU N N 15 120.561 0.063 . 1 . 32 . . 310 GLU N . 17417 1 84 . 1 1 15 15 GLN HA H 1 4.263 0.006 . 1 . 302 . . 312 GLN HA . 17417 1 85 . 1 1 15 15 GLN HB2 H 1 2.048 0.005 . 1 . 300 . . 312 GLN HB2 . 17417 1 86 . 1 1 15 15 GLN HB3 H 1 1.912 0.005 . 1 . 301 . . 312 GLN HB3 . 17417 1 87 . 1 1 15 15 GLN HE21 H 1 7.386 0.001 . 1 . 160 . . 312 GLN HE21 . 17417 1 88 . 1 1 15 15 GLN HE22 H 1 6.806 0.005 . 1 . 162 . . 312 GLN HE22 . 17417 1 89 . 1 1 15 15 GLN CA C 13 56.785 0.05 . 1 . 298 . . 312 GLN CA . 17417 1 90 . 1 1 15 15 GLN CB C 13 30.122 0.05 . 1 . 299 . . 312 GLN CB . 17417 1 91 . 1 1 15 15 GLN NE2 N 15 111.266 0.011 . 1 . 161 . . 312 GLN NE2 . 17417 1 92 . 1 1 16 16 LEU H H 1 8.320 0.005 . 1 . 182 . . 313 LEU H . 17417 1 93 . 1 1 16 16 LEU HA H 1 4.258 0.023 . 1 . 289 . . 313 LEU HA . 17417 1 94 . 1 1 16 16 LEU HB2 H 1 1.563 0.01 . 1 . 290 . . 313 LEU HB2 . 17417 1 95 . 1 1 16 16 LEU HB3 H 1 1.563 0.01 . 1 . 291 . . 313 LEU HB3 . 17417 1 96 . 1 1 16 16 LEU CA C 13 55.695 0.006 . 1 . 278 . . 313 LEU CA . 17417 1 97 . 1 1 16 16 LEU CB C 13 42.277 0.011 . 1 . 277 . . 313 LEU CB . 17417 1 98 . 1 1 16 16 LEU N N 15 123.240 0.045 . 1 . 183 . . 313 LEU N . 17417 1 99 . 1 1 17 17 GLN H H 1 8.389 0.007 . 1 . 279 . . 314 GLN H . 17417 1 100 . 1 1 17 17 GLN HA H 1 4.074 0.004 . 1 . 286 . . 314 GLN HA . 17417 1 101 . 1 1 17 17 GLN HB2 H 1 2.243 0.005 . 1 . 288 . . 314 GLN HB2 . 17417 1 102 . 1 1 17 17 GLN HB3 H 1 2.243 0.005 . 1 . 287 . . 314 GLN HB3 . 17417 1 103 . 1 1 17 17 GLN HE21 H 1 7.585 0.002 . 1 . 154 . . 314 GLN HE21 . 17417 1 104 . 1 1 17 17 GLN HE22 H 1 6.799 0.005 . 1 . 156 . . 314 GLN HE22 . 17417 1 105 . 1 1 17 17 GLN CA C 13 59.501 0.05 . 1 . 293 . . 314 GLN CA . 17417 1 106 . 1 1 17 17 GLN CB C 13 28.445 0.05 . 1 . 292 . . 314 GLN CB . 17417 1 107 . 1 1 17 17 GLN N N 15 121.972 0.02 . 1 . 280 . . 314 GLN N . 17417 1 108 . 1 1 17 17 GLN NE2 N 15 111.535 0.031 . 1 . 155 . . 314 GLN NE2 . 17417 1 109 . 1 1 18 18 GLU H H 1 8.357 0.005 . 1 . 99 . . 315 GLU H . 17417 1 110 . 1 1 18 18 GLU HA H 1 4.056 0.016 . 1 . 283 . . 315 GLU HA . 17417 1 111 . 1 1 18 18 GLU HB2 H 1 2.085 0.007 . 1 . 284 . . 315 GLU HB2 . 17417 1 112 . 1 1 18 18 GLU HB3 H 1 2.085 0.007 . 1 . 285 . . 315 GLU HB3 . 17417 1 113 . 1 1 18 18 GLU CA C 13 59.417 0.032 . 1 . 282 . . 315 GLU CA . 17417 1 114 . 1 1 18 18 GLU CB C 13 29.006 0.028 . 1 . 281 . . 315 GLU CB . 17417 1 115 . 1 1 18 18 GLU N N 15 119.631 0.022 . 1 . 100 . . 315 GLU N . 17417 1 116 . 1 1 19 19 ARG H H 1 7.964 0.007 . 1 . 37 . . 316 ARG H . 17417 1 117 . 1 1 19 19 ARG HA H 1 4.101 0.002 . 1 . 208 . . 316 ARG HA . 17417 1 118 . 1 1 19 19 ARG HB2 H 1 1.902 0.002 . 1 . 209 . . 316 ARG HB2 . 17417 1 119 . 1 1 19 19 ARG HB3 H 1 1.902 0.002 . 1 . 210 . . 316 ARG HB3 . 17417 1 120 . 1 1 19 19 ARG CA C 13 59.006 0.009 . 1 . 131 . . 316 ARG CA . 17417 1 121 . 1 1 19 19 ARG CB C 13 30.731 0.016 . 1 . 130 . . 316 ARG CB . 17417 1 122 . 1 1 19 19 ARG N N 15 121.098 0.035 . 1 . 38 . . 316 ARG N . 17417 1 123 . 1 1 20 20 GLU H H 1 8.540 0.008 . 1 . 13 . . 317 GLU H . 17417 1 124 . 1 1 20 20 GLU HA H 1 3.885 0.005 . 1 . 211 . . 317 GLU HA . 17417 1 125 . 1 1 20 20 GLU HB2 H 1 2.117 0.012 . 1 . 212 . . 317 GLU HB2 . 17417 1 126 . 1 1 20 20 GLU HB3 H 1 2.117 0.012 . 1 . 213 . . 317 GLU HB3 . 17417 1 127 . 1 1 20 20 GLU CA C 13 60.017 0.023 . 1 . 115 . . 317 GLU CA . 17417 1 128 . 1 1 20 20 GLU CB C 13 29.280 0.049 . 1 . 114 . . 317 GLU CB . 17417 1 129 . 1 1 20 20 GLU N N 15 120.607 0.04 . 1 . 14 . . 317 GLU N . 17417 1 130 . 1 1 21 21 ARG H H 1 8.185 0.007 . 1 . 41 . . 318 ARG H . 17417 1 131 . 1 1 21 21 ARG HA H 1 3.983 0.01 . 1 . 214 . . 318 ARG HA . 17417 1 132 . 1 1 21 21 ARG HB2 H 1 1.912 0.001 . 1 . 216 . . 318 ARG HB2 . 17417 1 133 . 1 1 21 21 ARG HB3 H 1 1.912 0.001 . 1 . 215 . . 318 ARG HB3 . 17417 1 134 . 1 1 21 21 ARG CA C 13 59.688 0.001 . 1 . 132 . . 318 ARG CA . 17417 1 135 . 1 1 21 21 ARG CB C 13 30.053 0.045 . 1 . 133 . . 318 ARG CB . 17417 1 136 . 1 1 21 21 ARG N N 15 119.763 0.029 . 1 . 42 . . 318 ARG N . 17417 1 137 . 1 1 22 22 ALA H H 1 7.869 0.01 . 1 . 90 . . 319 ALA H . 17417 1 138 . 1 1 22 22 ALA HA H 1 4.163 0.007 . 1 . 187 . . 319 ALA HA . 17417 1 139 . 1 1 22 22 ALA HB1 H 1 1.491 0.006 . 1 . 189 . . 319 ALA HB1 . 17417 1 140 . 1 1 22 22 ALA HB2 H 1 1.491 0.006 . 1 . 189 . . 319 ALA HB2 . 17417 1 141 . 1 1 22 22 ALA HB3 H 1 1.491 0.006 . 1 . 189 . . 319 ALA HB3 . 17417 1 142 . 1 1 22 22 ALA CA C 13 54.842 0.018 . 1 . 170 . . 319 ALA CA . 17417 1 143 . 1 1 22 22 ALA CB C 13 18.034 0.117 . 1 . 136 . . 319 ALA CB . 17417 1 144 . 1 1 22 22 ALA N N 15 122.351 0.043 . 1 . 91 . . 319 ALA N . 17417 1 145 . 1 1 23 23 LEU H H 1 7.911 0.014 . 1 . 61 . . 320 LEU H . 17417 1 146 . 1 1 23 23 LEU HA H 1 4.017 0.01 . 1 . 188 . . 320 LEU HA . 17417 1 147 . 1 1 23 23 LEU HB2 H 1 1.815 0.005 . 1 . 217 . . 320 LEU HB2 . 17417 1 148 . 1 1 23 23 LEU HB3 H 1 1.579 0.008 . 1 . 218 . . 320 LEU HB3 . 17417 1 149 . 1 1 23 23 LEU CA C 13 57.900 0.028 . 1 . 171 . . 320 LEU CA . 17417 1 150 . 1 1 23 23 LEU CB C 13 41.597 0.021 . 1 . 96 . . 320 LEU CB . 17417 1 151 . 1 1 23 23 LEU N N 15 120.496 0.026 . 1 . 62 . . 320 LEU N . 17417 1 152 . 1 1 24 24 LYS H H 1 8.251 0.005 . 1 . 144 . . 321 LYS H . 17417 1 153 . 1 1 24 24 LYS HA H 1 4.177 0.008 . 1 . 190 . . 321 LYS HA . 17417 1 154 . 1 1 24 24 LYS HB2 H 1 1.889 0.02 . 1 . 219 . . 321 LYS HB2 . 17417 1 155 . 1 1 24 24 LYS HB3 H 1 1.919 0.01 . 1 . 220 . . 321 LYS HB3 . 17417 1 156 . 1 1 24 24 LYS CA C 13 58.789 0.016 . 1 . 172 . . 321 LYS CA . 17417 1 157 . 1 1 24 24 LYS CB C 13 31.984 0.044 . 1 . 173 . . 321 LYS CB . 17417 1 158 . 1 1 24 24 LYS N N 15 120.524 0.039 . 1 . 145 . . 321 LYS N . 17417 1 159 . 1 1 25 25 ALA H H 1 7.714 0.012 . 1 . 39 . . 322 ALA H . 17417 1 160 . 1 1 25 25 ALA HA H 1 4.188 0.018 . 1 . 194 . . 322 ALA HA . 17417 1 161 . 1 1 25 25 ALA HB1 H 1 1.468 0.004 . 1 . 105 . . 322 ALA HB1 . 17417 1 162 . 1 1 25 25 ALA HB2 H 1 1.468 0.004 . 1 . 105 . . 322 ALA HB2 . 17417 1 163 . 1 1 25 25 ALA HB3 H 1 1.468 0.004 . 1 . 105 . . 322 ALA HB3 . 17417 1 164 . 1 1 25 25 ALA CA C 13 54.947 0.013 . 1 . 103 . . 322 ALA CA . 17417 1 165 . 1 1 25 25 ALA CB C 13 17.827 0.007 . 1 . 104 . . 322 ALA CB . 17417 1 166 . 1 1 25 25 ALA N N 15 120.120 0.069 . 1 . 40 . . 322 ALA N . 17417 1 167 . 1 1 26 26 ARG H H 1 7.683 0.013 . 1 . 63 . . 323 ARG H . 17417 1 168 . 1 1 26 26 ARG HA H 1 4.013 0.004 . 1 . 195 . . 323 ARG HA . 17417 1 169 . 1 1 26 26 ARG HB2 H 1 2.089 0.01 . 1 . 221 . . 323 ARG HB2 . 17417 1 170 . 1 1 26 26 ARG HB3 H 1 1.937 0.01 . 1 . 222 . . 323 ARG HB3 . 17417 1 171 . 1 1 26 26 ARG CA C 13 59.340 0.029 . 1 . 82 . . 323 ARG CA . 17417 1 172 . 1 1 26 26 ARG CB C 13 31.716 0.074 . 1 . 81 . . 323 ARG CB . 17417 1 173 . 1 1 26 26 ARG N N 15 119.380 0.038 . 1 . 64 . . 323 ARG N . 17417 1 174 . 1 1 27 27 GLU H H 1 8.739 0.007 . 1 . 59 . . 324 GLU H . 17417 1 175 . 1 1 27 27 GLU HA H 1 3.850 0.006 . 1 . 196 . . 324 GLU HA . 17417 1 176 . 1 1 27 27 GLU HB2 H 1 2.038 0.001 . 1 . 224 . . 324 GLU HB2 . 17417 1 177 . 1 1 27 27 GLU HB3 H 1 2.038 0.001 . 1 . 223 . . 324 GLU HB3 . 17417 1 178 . 1 1 27 27 GLU CA C 13 59.827 0.002 . 1 . 86 . . 324 GLU CA . 17417 1 179 . 1 1 27 27 GLU CB C 13 29.623 0.016 . 1 . 85 . . 324 GLU CB . 17417 1 180 . 1 1 27 27 GLU N N 15 122.333 0.044 . 1 . 60 . . 324 GLU N . 17417 1 181 . 1 1 28 28 GLU H H 1 8.428 0.008 . 1 . 73 . . 325 GLU H . 17417 1 182 . 1 1 28 28 GLU HA H 1 4.044 0.002 . 1 . 197 . . 325 GLU HA . 17417 1 183 . 1 1 28 28 GLU HB2 H 1 2.167 0.005 . 1 . 225 . . 325 GLU HB2 . 17417 1 184 . 1 1 28 28 GLU HB3 H 1 2.011 0.01 . 1 . 226 . . 325 GLU HB3 . 17417 1 185 . 1 1 28 28 GLU CA C 13 59.391 0.026 . 1 . 88 . . 325 GLU CA . 17417 1 186 . 1 1 28 28 GLU CB C 13 29.525 0.036 . 1 . 87 . . 325 GLU CB . 17417 1 187 . 1 1 28 28 GLU N N 15 119.944 0.037 . 1 . 74 . . 325 GLU N . 17417 1 188 . 1 1 29 29 ARG H H 1 7.800 0.007 . 1 . 5 . . 326 ARG H . 17417 1 189 . 1 1 29 29 ARG HA H 1 4.101 0.003 . 1 . 198 . . 326 ARG HA . 17417 1 190 . 1 1 29 29 ARG HB2 H 1 1.917 0.001 . 1 . 227 . . 326 ARG HB2 . 17417 1 191 . 1 1 29 29 ARG HB3 H 1 1.917 0.001 . 1 . 228 . . 326 ARG HB3 . 17417 1 192 . 1 1 29 29 ARG CA C 13 58.954 0.034 . 1 . 184 . . 326 ARG CA . 17417 1 193 . 1 1 29 29 ARG CB C 13 29.959 0.03 . 1 . 89 . . 326 ARG CB . 17417 1 194 . 1 1 29 29 ARG N N 15 119.706 0.032 . 1 . 6 . . 326 ARG N . 17417 1 195 . 1 1 30 30 LEU H H 1 7.892 0.011 . 1 . 1 . . 327 LEU H . 17417 1 196 . 1 1 30 30 LEU HA H 1 4.045 0.002 . 1 . 229 . . 327 LEU HA . 17417 1 197 . 1 1 30 30 LEU HB2 H 1 1.834 0.007 . 1 . 230 . . 327 LEU HB2 . 17417 1 198 . 1 1 30 30 LEU HB3 H 1 1.834 0.007 . 1 . 231 . . 327 LEU HB3 . 17417 1 199 . 1 1 30 30 LEU CA C 13 57.873 0.014 . 1 . 106 . . 327 LEU CA . 17417 1 200 . 1 1 30 30 LEU CB C 13 41.537 0.017 . 1 . 107 . . 327 LEU CB . 17417 1 201 . 1 1 30 30 LEU N N 15 121.057 0.048 . 1 . 2 . . 327 LEU N . 17417 1 202 . 1 1 31 31 GLU H H 1 8.111 0.008 . 1 . 152 . . 328 GLU H . 17417 1 203 . 1 1 31 31 GLU HA H 1 4.082 0.008 . 1 . 257 . . 328 GLU HA . 17417 1 204 . 1 1 31 31 GLU HB2 H 1 2.104 0.004 . 1 . 259 . . 328 GLU HB2 . 17417 1 205 . 1 1 31 31 GLU HB3 H 1 2.104 0.004 . 1 . 258 . . 328 GLU HB3 . 17417 1 206 . 1 1 31 31 GLU CA C 13 59.331 0.015 . 1 . 185 . . 328 GLU CA . 17417 1 207 . 1 1 31 31 GLU CB C 13 29.377 0.03 . 1 . 186 . . 328 GLU CB . 17417 1 208 . 1 1 31 31 GLU N N 15 119.378 0.035 . 1 . 153 . . 328 GLU N . 17417 1 209 . 1 1 32 32 GLN H H 1 7.741 0.016 . 1 . 27 . . 329 GLN H . 17417 1 210 . 1 1 32 32 GLN HA H 1 4.023 0.012 . 1 . 254 . . 329 GLN HA . 17417 1 211 . 1 1 32 32 GLN HB2 H 1 2.161 0.005 . 1 . 255 . . 329 GLN HB2 . 17417 1 212 . 1 1 32 32 GLN HB3 H 1 2.161 0.005 . 1 . 256 . . 329 GLN HB3 . 17417 1 213 . 1 1 32 32 GLN HE21 H 1 7.591 0.002 . 1 . 157 . . 329 GLN HE21 . 17417 1 214 . 1 1 32 32 GLN HE22 H 1 6.743 0.005 . 1 . 159 . . 329 GLN HE22 . 17417 1 215 . 1 1 32 32 GLN CA C 13 58.814 0.03 . 1 . 123 . . 329 GLN CA . 17417 1 216 . 1 1 32 32 GLN CB C 13 28.144 0.062 . 1 . 122 . . 329 GLN CB . 17417 1 217 . 1 1 32 32 GLN N N 15 118.445 0.042 . 1 . 28 . . 329 GLN N . 17417 1 218 . 1 1 32 32 GLN NE2 N 15 112.000 0.025 . 1 . 158 . . 329 GLN NE2 . 17417 1 219 . 1 1 33 33 LYS H H 1 8.113 0.015 . 1 . 53 . . 330 LYS H . 17417 1 220 . 1 1 33 33 LYS HA H 1 4.044 0.001 . 1 . 253 . . 330 LYS HA . 17417 1 221 . 1 1 33 33 LYS HB2 H 1 1.933 0.01 . 1 . 303 . . 330 LYS HB2 . 17417 1 222 . 1 1 33 33 LYS HB3 H 1 1.933 0.01 . 1 . 304 . . 330 LYS HB3 . 17417 1 223 . 1 1 33 33 LYS CA C 13 58.794 0.005 . 1 . 140 . . 330 LYS CA . 17417 1 224 . 1 1 33 33 LYS CB C 13 32.044 0.038 . 1 . 139 . . 330 LYS CB . 17417 1 225 . 1 1 33 33 LYS N N 15 120.820 0.097 . 1 . 54 . . 330 LYS N . 17417 1 226 . 1 1 34 34 GLU H H 1 8.789 0.01 . 1 . 92 . . 331 GLU H . 17417 1 227 . 1 1 34 34 GLU HA H 1 3.848 0.008 . 1 . 248 . . 331 GLU HA . 17417 1 228 . 1 1 34 34 GLU HB2 H 1 2.012 0.006 . 1 . 249 . . 331 GLU HB2 . 17417 1 229 . 1 1 34 34 GLU HB3 H 1 2.178 0.009 . 1 . 250 . . 331 GLU HB3 . 17417 1 230 . 1 1 34 34 GLU CA C 13 59.787 0.05 . 1 . 268 . . 331 GLU CA . 17417 1 231 . 1 1 34 34 GLU CB C 13 29.678 0.05 . 1 . 267 . . 331 GLU CB . 17417 1 232 . 1 1 34 34 GLU N N 15 120.170 0.056 . 1 . 93 . . 331 GLU N . 17417 1 233 . 1 1 35 35 GLN H H 1 7.897 0.009 . 1 . 51 . . 332 GLN H . 17417 1 234 . 1 1 35 35 GLN HA H 1 4.079 0.008 . 1 . 260 . . 332 GLN HA . 17417 1 235 . 1 1 35 35 GLN HB2 H 1 2.191 0.006 . 1 . 262 . . 332 GLN HB2 . 17417 1 236 . 1 1 35 35 GLN HB3 H 1 2.191 0.006 . 1 . 263 . . 332 GLN HB3 . 17417 1 237 . 1 1 35 35 GLN HE21 H 1 7.467 0.001 . 1 . 164 . . 332 GLN HE21 . 17417 1 238 . 1 1 35 35 GLN HE22 H 1 6.758 0.005 . 1 . 165 . . 332 GLN HE22 . 17417 1 239 . 1 1 35 35 GLN CA C 13 58.523 0.045 . 1 . 252 . . 332 GLN CA . 17417 1 240 . 1 1 35 35 GLN CB C 13 28.138 0.044 . 1 . 251 . . 332 GLN CB . 17417 1 241 . 1 1 35 35 GLN N N 15 119.064 0.09 . 1 . 52 . . 332 GLN N . 17417 1 242 . 1 1 35 35 GLN NE2 N 15 111.791 0.017 . 1 . 163 . . 332 GLN NE2 . 17417 1 243 . 1 1 36 36 GLU H H 1 8.005 0.009 . 1 . 55 . . 333 GLU H . 17417 1 244 . 1 1 36 36 GLU HA H 1 4.012 0.007 . 1 . 261 . . 333 GLU HA . 17417 1 245 . 1 1 36 36 GLU HB2 H 1 2.108 0.005 . 1 . 264 . . 333 GLU HB2 . 17417 1 246 . 1 1 36 36 GLU HB3 H 1 2.108 0.005 . 1 . 265 . . 333 GLU HB3 . 17417 1 247 . 1 1 36 36 GLU CA C 13 58.934 0.069 . 1 . 266 . . 333 GLU CA . 17417 1 248 . 1 1 36 36 GLU CB C 13 29.666 0.028 . 1 . 141 . . 333 GLU CB . 17417 1 249 . 1 1 36 36 GLU N N 15 120.222 0.046 . 1 . 56 . . 333 GLU N . 17417 1 250 . 1 1 37 37 LEU H H 1 8.067 0.012 . 1 . 150 . . 334 LEU H . 17417 1 251 . 1 1 37 37 LEU HA H 1 4.071 0.002 . 1 . 207 . . 334 LEU HA . 17417 1 252 . 1 1 37 37 LEU HB2 H 1 1.730 0.005 . 1 . 305 . . 334 LEU HB2 . 17417 1 253 . 1 1 37 37 LEU HB3 H 1 1.578 0.002 . 1 . 306 . . 334 LEU HB3 . 17417 1 254 . 1 1 37 37 LEU CA C 13 57.126 0.016 . 1 . 181 . . 334 LEU CA . 17417 1 255 . 1 1 37 37 LEU CB C 13 41.585 0.042 . 1 . 180 . . 334 LEU CB . 17417 1 256 . 1 1 37 37 LEU N N 15 120.029 0.034 . 1 . 151 . . 334 LEU N . 17417 1 257 . 1 1 38 38 ALA H H 1 7.815 0.014 . 1 . 33 . . 335 ALA H . 17417 1 258 . 1 1 38 38 ALA HA H 1 4.170 0.007 . 1 . 206 . . 335 ALA HA . 17417 1 259 . 1 1 38 38 ALA HB1 H 1 1.452 0.001 . 1 . 308 . . 335 ALA HB3 . 17417 1 260 . 1 1 38 38 ALA HB2 H 1 1.452 0.001 . 1 . 307 . . 335 ALA HB2 . 17417 1 261 . 1 1 38 38 ALA HB3 H 1 1.452 0.001 . 1 . 308 . . 335 ALA HB3 . 17417 1 262 . 1 1 38 38 ALA CA C 13 54.415 0.043 . 1 . 126 . . 335 ALA CA . 17417 1 263 . 1 1 38 38 ALA CB C 13 18.119 0.096 . 1 . 127 . . 335 ALA CB . 17417 1 264 . 1 1 38 38 ALA N N 15 121.560 0.056 . 1 . 34 . . 335 ALA N . 17417 1 265 . 1 1 39 39 VAL H H 1 7.579 0.016 . 1 . 21 . . 336 VAL H . 17417 1 266 . 1 1 39 39 VAL HA H 1 3.794 0.011 . 1 . 204 . . 336 VAL HA . 17417 1 267 . 1 1 39 39 VAL HB H 1 2.160 0.01 . 1 . 205 . . 336 VAL HB . 17417 1 268 . 1 1 39 39 VAL CA C 13 64.779 0.019 . 1 . 175 . . 336 VAL CA . 17417 1 269 . 1 1 39 39 VAL CB C 13 31.984 0.05 . 1 . 174 . . 336 VAL CB . 17417 1 270 . 1 1 39 39 VAL N N 15 116.943 0.022 . 1 . 22 . . 336 VAL N . 17417 1 271 . 1 1 40 40 ARG H H 1 7.729 0.019 . 1 . 45 . . 337 ARG H . 17417 1 272 . 1 1 40 40 ARG HA H 1 4.072 0.004 . 1 . 203 . . 337 ARG HA . 17417 1 273 . 1 1 40 40 ARG HB2 H 1 1.888 0.01 . 1 . 309 . . 337 ARG HB2 . 17417 1 274 . 1 1 40 40 ARG HB3 H 1 1.888 0.01 . 1 . 310 . . 337 ARG HB3 . 17417 1 275 . 1 1 40 40 ARG CA C 13 57.982 0.001 . 1 . 135 . . 337 ARG CA . 17417 1 276 . 1 1 40 40 ARG CB C 13 30.800 0.003 . 1 . 134 . . 337 ARG CB . 17417 1 277 . 1 1 40 40 ARG N N 15 120.860 0.109 . 1 . 46 . . 337 ARG N . 17417 1 278 . 1 1 41 41 GLU H H 1 8.285 0.01 . 1 . 9 . . 338 GLU H . 17417 1 279 . 1 1 41 41 GLU HA H 1 4.043 0.018 . 1 . 202 . . 338 GLU HA . 17417 1 280 . 1 1 41 41 GLU HB2 H 1 2.009 0.001 . 1 . 311 . . 338 GLU HB2 . 17417 1 281 . 1 1 41 41 GLU HB3 H 1 2.148 0.01 . 1 . 312 . . 338 GLU HB3 . 17417 1 282 . 1 1 41 41 GLU CA C 13 57.759 0.02 . 1 . 112 . . 338 GLU CA . 17417 1 283 . 1 1 41 41 GLU CB C 13 30.157 0.004 . 1 . 113 . . 338 GLU CB . 17417 1 284 . 1 1 41 41 GLU N N 15 119.643 0.063 . 1 . 10 . . 338 GLU N . 17417 1 285 . 1 1 42 42 ARG H H 1 7.806 0.015 . 1 . 146 . . 339 ARG H . 17417 1 286 . 1 1 42 42 ARG HA H 1 4.228 0.008 . 1 . 201 . . 339 ARG HA . 17417 1 287 . 1 1 42 42 ARG HB2 H 1 1.853 0.004 . 1 . 313 . . 339 ARG HB2 . 17417 1 288 . 1 1 42 42 ARG HB3 H 1 1.853 0.004 . 1 . 314 . . 339 ARG HB3 . 17417 1 289 . 1 1 42 42 ARG CA C 13 56.883 0.036 . 1 . 176 . . 339 ARG CA . 17417 1 290 . 1 1 42 42 ARG CB C 13 30.438 0.039 . 1 . 177 . . 339 ARG CB . 17417 1 291 . 1 1 42 42 ARG N N 15 120.026 0.082 . 1 . 147 . . 339 ARG N . 17417 1 292 . 1 1 43 43 LEU H H 1 8.031 0.015 . 1 . 35 . . 340 LEU H . 17417 1 293 . 1 1 43 43 LEU HA H 1 4.212 0.011 . 1 . 200 . . 340 LEU HA . 17417 1 294 . 1 1 43 43 LEU HB2 H 1 1.670 0.003 . 1 . 315 . . 340 LEU HB2 . 17417 1 295 . 1 1 43 43 LEU HB3 H 1 1.544 0.005 . 1 . 316 . . 340 LEU HB3 . 17417 1 296 . 1 1 43 43 LEU CA C 13 55.561 0.025 . 1 . 129 . . 340 LEU CA . 17417 1 297 . 1 1 43 43 LEU CB C 13 42.150 0.011 . 1 . 128 . . 340 LEU CB . 17417 1 298 . 1 1 43 43 LEU N N 15 122.045 0.126 . 1 . 36 . . 340 LEU N . 17417 1 299 . 1 1 44 44 ALA H H 1 7.920 0.019 . 1 . 19 . . 341 ALA H . 17417 1 300 . 1 1 44 44 ALA HA H 1 4.293 0.01 . 1 . 143 . . 341 ALA HA . 17417 1 301 . 1 1 44 44 ALA HB1 H 1 1.368 0.001 . 1 . 142 . . 341 ALA HB1 . 17417 1 302 . 1 1 44 44 ALA HB2 H 1 1.368 0.001 . 1 . 142 . . 341 ALA HB2 . 17417 1 303 . 1 1 44 44 ALA HB3 H 1 1.368 0.001 . 1 . 142 . . 341 ALA HB3 . 17417 1 304 . 1 1 44 44 ALA CA C 13 52.430 0.004 . 1 . 118 . . 341 ALA CA . 17417 1 305 . 1 1 44 44 ALA CB C 13 19.246 0.006 . 1 . 119 . . 341 ALA CB . 17417 1 306 . 1 1 44 44 ALA N N 15 123.392 0.101 . 1 . 20 . . 341 ALA N . 17417 1 307 . 1 1 45 45 GLU H H 1 8.065 0.015 . 1 . 17 . . 342 GLU H . 17417 1 308 . 1 1 45 45 GLU HA H 1 4.252 0.007 . 1 . 199 . . 342 GLU HA . 17417 1 309 . 1 1 45 45 GLU HB2 H 1 2.060 0.005 . 1 . 381 . . 342 GLU HB2 . 17417 1 310 . 1 1 45 45 GLU HB3 H 1 1.880 0.005 . 1 . 382 . . 342 GLU HB3 . 17417 1 311 . 1 1 45 45 GLU CA C 13 56.383 0.05 . 1 . 116 . . 342 GLU CA . 17417 1 312 . 1 1 45 45 GLU CB C 13 30.675 0.011 . 1 . 117 . . 342 GLU CB . 17417 1 313 . 1 1 45 45 GLU N N 15 120.079 0.041 . 1 . 18 . . 342 GLU N . 17417 1 314 . 1 1 46 46 ASP H H 1 7.870 0.009 . 1 . 57 . . 343 ASP H . 17417 1 315 . 1 1 46 46 ASP HA H 1 4.278 0.005 . 1 . 385 . . 343 ASP HA . 17417 1 316 . 1 1 46 46 ASP HB2 H 1 2.514 0.005 . 1 . 384 . . 343 ASP HB2 . 17417 1 317 . 1 1 46 46 ASP HB3 H 1 2.514 0.005 . 1 . 383 . . 343 ASP HB3 . 17417 1 318 . 1 1 46 46 ASP CA C 13 55.970 0.038 . 1 . 72 . . 343 ASP CA . 17417 1 319 . 1 1 46 46 ASP CB C 13 42.234 0.016 . 1 . 71 . . 343 ASP CB . 17417 1 320 . 1 1 46 46 ASP N N 15 126.698 0.076 . 1 . 58 . . 343 ASP N . 17417 1 stop_ save_