data_19799 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19799 _Entry.Title ; Solution structure of LysM the peptidoglycan binding domain of autolysin AtlA from Enterococcus faecalis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-14 _Entry.Accession_date 2014-02-14 _Entry.Last_release_date 2014-06-12 _Entry.Original_release_date 2014-06-12 _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 '1H, 15N, 13C chemical shift assignments and solution structure' _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 Nicola Baxter . J. . 19799 2 Michael Williamson . P. . 19799 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' . 19799 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID protein . 19799 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19799 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 230 19799 '15N chemical shifts' 59 19799 '1H chemical shifts' 363 19799 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 . . 2014-06-12 2014-02-14 original author . 19799 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MKX 'BMRB Entry Tracking System' 19799 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19799 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Molecular basis for bacterial peptidoglycan recognition by LysM domains' _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'Nature Communications' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Stephane Mesnage . . . 19799 1 2 Mariano Dellarole . . . 19799 1 3 Nicola Baxter . J. . 19799 1 4 Jean-Baptiste Rouget . . . 19799 1 5 Jordan Dimitrov . D. . 19799 1 6 Ning Wang . . . 19799 1 7 Yukari Fujimoto . . . 19799 1 8 Andrea Hounslow . M. . 19799 1 9 Sebastien Lacroix-Desmazes . . . 19799 1 10 Koichi Fukase . . . 19799 1 11 Simon Foster . J. . 19799 1 12 Michael Williamson . P. . 19799 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19799 _Assembly.ID 1 _Assembly.Name 'LysM the peptidoglycan binding domain of autolysin AtlA from Enterococcus faecalis' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 lysm 1 $lysm A . yes native no no . . . 19799 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lysm _Entity.Sf_category entity _Entity.Sf_framecode lysm _Entity.Entry_ID 19799 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name lysm _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 ; MGTNTYYTVKSGDTLNKIAA QYGVSVANLRSWNGISGDLI FVGQKLIVKKGSHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 0, M 1, G 2, T 3, N 4, T ; _Entity.Polymer_author_seq_details ; residue S51 is a cloning artifact residues H52-H57 represent a non-native affinity tag ; _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 58 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'LysM peptidoglycan binding domain of autolysin AtlA' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5440.227 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P37710 . "LysM 1" . . . . . . . . . . . . . . 19799 1 2 no PDB 2MKX . "Solution Structure Of Lysm The Peptidoglycan Binding Domain Of Autolysin Atla From Enterococcus Faecalis" . . . . . 100.00 58 100.00 100.00 1.92e-32 . . . . 19799 1 3 no EMBL CBL32623 . "Muramidase (flagellum-specific) [Enterococcus sp. 7L76]" . . . . . 87.93 432 98.04 100.00 3.22e-24 . . . . 19799 1 4 no GB EEU16387 . "LOW QUALITY PROTEIN: cell wall hydrolase, partial [Enterococcus faecalis ATCC 4200]" . . . . . 82.76 405 100.00 100.00 7.89e-24 . . . . 19799 1 5 no GB EEU84558 . "autolysin, partial [Enterococcus faecalis CH188]" . . . . . 87.93 436 98.04 100.00 8.74e-24 . . . . 19799 1 6 no GB EFM65690 . "putative muramidase-2, partial [Enterococcus faecalis TX0411]" . . . . . 87.93 433 98.04 100.00 5.44e-24 . . . . 19799 1 7 no GB EFM72497 . "putative muramidase-2, partial [Enterococcus faecalis TX0860]" . . . . . 74.14 400 100.00 100.00 1.08e-20 . . . . 19799 1 8 no GB EFM76217 . "putative muramidase-2, partial [Enterococcus faecalis TX2134]" . . . . . 74.14 400 100.00 100.00 1.02e-20 . . . . 19799 1 9 no REF WP_002380112 . "autolysin, partial [Enterococcus faecalis]" . . . . . 87.93 436 98.04 100.00 8.74e-24 . . . . 19799 1 10 no REF WP_010775020 . "autolysin, partial [Enterococcus faecalis]" . . . . . 65.52 464 100.00 100.00 7.14e-16 . . . . 19799 1 11 no REF WP_033625932 . "peptidoglycan-binding protein LysM, partial [Enterococcus faecalis]" . . . . . 87.93 438 98.04 100.00 6.69e-24 . . . . 19799 1 12 no REF WP_048951859 . "peptigoglycan-binding protein LysM, partial [Enterococcus faecalis]" . . . . . 87.93 438 98.04 100.00 7.56e-24 . . . . 19799 1 13 no REF WP_049095956 . "peptigoglycan-binding protein LysM, partial [Enterococcus faecalis]" . . . . . 63.79 463 100.00 100.00 2.98e-15 . . . . 19799 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 0 MET . 19799 1 2 1 GLY . 19799 1 3 2 THR . 19799 1 4 3 ASN . 19799 1 5 4 THR . 19799 1 6 5 TYR . 19799 1 7 6 TYR . 19799 1 8 7 THR . 19799 1 9 8 VAL . 19799 1 10 9 LYS . 19799 1 11 10 SER . 19799 1 12 11 GLY . 19799 1 13 12 ASP . 19799 1 14 13 THR . 19799 1 15 14 LEU . 19799 1 16 15 ASN . 19799 1 17 16 LYS . 19799 1 18 17 ILE . 19799 1 19 18 ALA . 19799 1 20 19 ALA . 19799 1 21 20 GLN . 19799 1 22 21 TYR . 19799 1 23 22 GLY . 19799 1 24 23 VAL . 19799 1 25 24 SER . 19799 1 26 25 VAL . 19799 1 27 26 ALA . 19799 1 28 27 ASN . 19799 1 29 28 LEU . 19799 1 30 29 ARG . 19799 1 31 30 SER . 19799 1 32 31 TRP . 19799 1 33 32 ASN . 19799 1 34 33 GLY . 19799 1 35 34 ILE . 19799 1 36 35 SER . 19799 1 37 36 GLY . 19799 1 38 37 ASP . 19799 1 39 38 LEU . 19799 1 40 39 ILE . 19799 1 41 40 PHE . 19799 1 42 41 VAL . 19799 1 43 42 GLY . 19799 1 44 43 GLN . 19799 1 45 44 LYS . 19799 1 46 45 LEU . 19799 1 47 46 ILE . 19799 1 48 47 VAL . 19799 1 49 48 LYS . 19799 1 50 49 LYS . 19799 1 51 50 GLY . 19799 1 52 51 SER . 19799 1 53 52 HIS . 19799 1 54 53 HIS . 19799 1 55 54 HIS . 19799 1 56 55 HIS . 19799 1 57 56 HIS . 19799 1 58 57 HIS . 19799 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 . MET 1 1 19799 1 . GLY 2 2 19799 1 . THR 3 3 19799 1 . ASN 4 4 19799 1 . THR 5 5 19799 1 . TYR 6 6 19799 1 . TYR 7 7 19799 1 . THR 8 8 19799 1 . VAL 9 9 19799 1 . LYS 10 10 19799 1 . SER 11 11 19799 1 . GLY 12 12 19799 1 . ASP 13 13 19799 1 . THR 14 14 19799 1 . LEU 15 15 19799 1 . ASN 16 16 19799 1 . LYS 17 17 19799 1 . ILE 18 18 19799 1 . ALA 19 19 19799 1 . ALA 20 20 19799 1 . GLN 21 21 19799 1 . TYR 22 22 19799 1 . GLY 23 23 19799 1 . VAL 24 24 19799 1 . SER 25 25 19799 1 . VAL 26 26 19799 1 . ALA 27 27 19799 1 . ASN 28 28 19799 1 . LEU 29 29 19799 1 . ARG 30 30 19799 1 . SER 31 31 19799 1 . TRP 32 32 19799 1 . ASN 33 33 19799 1 . GLY 34 34 19799 1 . ILE 35 35 19799 1 . SER 36 36 19799 1 . GLY 37 37 19799 1 . ASP 38 38 19799 1 . LEU 39 39 19799 1 . ILE 40 40 19799 1 . PHE 41 41 19799 1 . VAL 42 42 19799 1 . GLY 43 43 19799 1 . GLN 44 44 19799 1 . LYS 45 45 19799 1 . LEU 46 46 19799 1 . ILE 47 47 19799 1 . VAL 48 48 19799 1 . LYS 49 49 19799 1 . LYS 50 50 19799 1 . GLY 51 51 19799 1 . SER 52 52 19799 1 . HIS 53 53 19799 1 . HIS 54 54 19799 1 . HIS 55 55 19799 1 . HIS 56 56 19799 1 . HIS 57 57 19799 1 . HIS 58 58 19799 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 19799 _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 $lysm . 1351 organism . 'Enterococcus faecalis' firmicutes . . Bacteria . Enterococcus faecalis 'ATCC 700802 / V583' . . . . . . . . . . . . . . . . . . . . 19799 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 19799 _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 $lysm . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli C43(DE3) . . . . . . . . . . . . . . . pML520 . . . . . . 19799 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19799 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 lysm '[U-100% 13C; U-100% 15N]' . . 1 $lysm . . 0.6 . . mM . . . . 19799 1 2 'potassium phosphate' 'natural abundance' . . . . . . 40 . . mM . . . . 19799 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19799 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19799 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19799 _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' 40 . mM 19799 1 pH 6.0 . pH 19799 1 pressure 1 . atm 19799 1 temperature 298 . K 19799 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 19799 _Software.ID 1 _Software.Name Felix _Software.Version 2007 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' 'San Diego, CA' . 19799 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19799 1 'peak picking' 19799 1 processing 19799 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19799 _Software.ID 2 _Software.Name CNS _Software.Version 1.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19799 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19799 2 'structure solution' 19799 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19799 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19799 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19799 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 19799 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'fitted with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19799 _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 DRX . 600 'fitted with cryoprobe' . . 19799 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 19799 _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 . . . . . . . . . . . . . . . . 19799 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19799 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19799 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19799 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19799 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19799 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19799 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19799 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19799 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19799 1 11 '3D CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19799 1 12 '3D 1H-15N/13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19799 1 13 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19799 1 14 '2D H(N)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19799 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 19799 _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 na indirect 0.251449530 . . . . . . . . . 19799 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19799 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19799 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19799 _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 0.050 _Assigned_chem_shift_list.Chem_shift_15N_err 0.050 _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 '2D 1H-15N HSQC' . . . 19799 1 2 '3D HNCA' . . . 19799 1 3 '3D HN(CO)CA' . . . 19799 1 4 '3D HNCO' . . . 19799 1 5 '3D HN(CA)CO' . . . 19799 1 6 '3D HNCACB' . . . 19799 1 7 '3D CBCA(CO)NH' . . . 19799 1 8 '3D 1H-15N TOCSY' . . . 19799 1 9 '2D 1H-13C HSQC' . . . 19799 1 10 '3D HCCH-TOCSY' . . . 19799 1 11 '3D CCH-TOCSY' . . . 19799 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $Felix . . 19799 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 GLY HA2 H 1 4.062 0.005 . 2 . . . A 1 GLY HA2 . 19799 1 2 . 1 1 2 2 GLY HA3 H 1 3.939 0.005 . 2 . . . A 1 GLY HA3 . 19799 1 3 . 1 1 2 2 GLY H H 1 8.466 0.005 . 1 . . . A 1 GLY H1 . 19799 1 4 . 1 1 2 2 GLY C C 13 174.161 0.050 . 1 . . . A 1 GLY C . 19799 1 5 . 1 1 2 2 GLY CA C 13 45.100 0.050 . 1 . . . A 1 GLY CA . 19799 1 6 . 1 1 2 2 GLY N N 15 110.903 0.050 . 1 . . . A 1 GLY N . 19799 1 7 . 1 1 3 3 THR H H 1 8.033 0.005 . 1 . . . A 2 THR H . 19799 1 8 . 1 1 3 3 THR HA H 1 4.349 0.005 . 1 . . . A 2 THR HA . 19799 1 9 . 1 1 3 3 THR HB H 1 4.161 0.005 . 1 . . . A 2 THR HB . 19799 1 10 . 1 1 3 3 THR HG21 H 1 1.148 0.005 . 1 . . . A 2 THR HG21 . 19799 1 11 . 1 1 3 3 THR HG22 H 1 1.148 0.005 . 1 . . . A 2 THR HG22 . 19799 1 12 . 1 1 3 3 THR HG23 H 1 1.148 0.005 . 1 . . . A 2 THR HG23 . 19799 1 13 . 1 1 3 3 THR C C 13 174.385 0.050 . 1 . . . A 2 THR C . 19799 1 14 . 1 1 3 3 THR CA C 13 61.412 0.050 . 1 . . . A 2 THR CA . 19799 1 15 . 1 1 3 3 THR CB C 13 70.028 0.050 . 1 . . . A 2 THR CB . 19799 1 16 . 1 1 3 3 THR CG2 C 13 21.575 0.050 . 1 . . . A 2 THR CG2 . 19799 1 17 . 1 1 3 3 THR N N 15 113.079 0.050 . 1 . . . A 2 THR N . 19799 1 18 . 1 1 4 4 ASN H H 1 8.403 0.005 . 1 . . . A 3 ASN H . 19799 1 19 . 1 1 4 4 ASN HA H 1 4.797 0.005 . 1 . . . A 3 ASN HA . 19799 1 20 . 1 1 4 4 ASN HB2 H 1 2.010 0.005 . 2 . . . A 3 ASN HB2 . 19799 1 21 . 1 1 4 4 ASN HB3 H 1 2.388 0.005 . 2 . . . A 3 ASN HB3 . 19799 1 22 . 1 1 4 4 ASN HD21 H 1 7.004 0.005 . 2 . . . A 3 ASN HD21 . 19799 1 23 . 1 1 4 4 ASN HD22 H 1 7.166 0.005 . 2 . . . A 3 ASN HD22 . 19799 1 24 . 1 1 4 4 ASN C C 13 174.634 0.050 . 1 . . . A 3 ASN C . 19799 1 25 . 1 1 4 4 ASN CA C 13 52.504 0.050 . 1 . . . A 3 ASN CA . 19799 1 26 . 1 1 4 4 ASN CB C 13 39.620 0.050 . 1 . . . A 3 ASN CB . 19799 1 27 . 1 1 4 4 ASN CG C 13 175.050 0.050 . 1 . . . A 3 ASN CG . 19799 1 28 . 1 1 4 4 ASN N N 15 121.005 0.050 . 1 . . . A 3 ASN N . 19799 1 29 . 1 1 4 4 ASN ND2 N 15 112.240 0.050 . 1 . . . A 3 ASN ND2 . 19799 1 30 . 1 1 5 5 THR H H 1 8.264 0.005 . 1 . . . A 4 THR H . 19799 1 31 . 1 1 5 5 THR HA H 1 4.349 0.005 . 1 . . . A 4 THR HA . 19799 1 32 . 1 1 5 5 THR HB H 1 3.682 0.005 . 1 . . . A 4 THR HB . 19799 1 33 . 1 1 5 5 THR HG21 H 1 1.140 0.005 . 1 . . . A 4 THR HG21 . 19799 1 34 . 1 1 5 5 THR HG22 H 1 1.140 0.005 . 1 . . . A 4 THR HG22 . 19799 1 35 . 1 1 5 5 THR HG23 H 1 1.140 0.005 . 1 . . . A 4 THR HG23 . 19799 1 36 . 1 1 5 5 THR C C 13 172.910 0.050 . 1 . . . A 4 THR C . 19799 1 37 . 1 1 5 5 THR CA C 13 62.524 0.050 . 1 . . . A 4 THR CA . 19799 1 38 . 1 1 5 5 THR CB C 13 69.624 0.050 . 1 . . . A 4 THR CB . 19799 1 39 . 1 1 5 5 THR CG2 C 13 21.475 0.050 . 1 . . . A 4 THR CG2 . 19799 1 40 . 1 1 5 5 THR N N 15 117.293 0.050 . 1 . . . A 4 THR N . 19799 1 41 . 1 1 6 6 TYR H H 1 8.887 0.005 . 1 . . . A 5 TYR H . 19799 1 42 . 1 1 6 6 TYR HA H 1 5.537 0.005 . 1 . . . A 5 TYR HA . 19799 1 43 . 1 1 6 6 TYR HB2 H 1 2.714 0.005 . 1 . . . A 5 TYR HB2 . 19799 1 44 . 1 1 6 6 TYR HB3 H 1 2.714 0.005 . 1 . . . A 5 TYR HB3 . 19799 1 45 . 1 1 6 6 TYR HD1 H 1 6.900 0.005 . 1 . . . A 5 TYR HD1 . 19799 1 46 . 1 1 6 6 TYR HD2 H 1 6.900 0.005 . 1 . . . A 5 TYR HD2 . 19799 1 47 . 1 1 6 6 TYR HE1 H 1 6.805 0.005 . 1 . . . A 5 TYR HE1 . 19799 1 48 . 1 1 6 6 TYR HE2 H 1 6.805 0.005 . 1 . . . A 5 TYR HE2 . 19799 1 49 . 1 1 6 6 TYR C C 13 174.901 0.050 . 1 . . . A 5 TYR C . 19799 1 50 . 1 1 6 6 TYR CA C 13 56.841 0.050 . 1 . . . A 5 TYR CA . 19799 1 51 . 1 1 6 6 TYR CB C 13 41.944 0.050 . 1 . . . A 5 TYR CB . 19799 1 52 . 1 1 6 6 TYR CD1 C 13 133.233 0.050 . 1 . . . A 5 TYR CD1 . 19799 1 53 . 1 1 6 6 TYR CD2 C 13 133.233 0.050 . 1 . . . A 5 TYR CD2 . 19799 1 54 . 1 1 6 6 TYR CE1 C 13 118.702 0.050 . 1 . . . A 5 TYR CE1 . 19799 1 55 . 1 1 6 6 TYR CE2 C 13 118.702 0.050 . 1 . . . A 5 TYR CE2 . 19799 1 56 . 1 1 6 6 TYR N N 15 125.362 0.050 . 1 . . . A 5 TYR N . 19799 1 57 . 1 1 7 7 TYR H H 1 9.338 0.005 . 1 . . . A 6 TYR H . 19799 1 58 . 1 1 7 7 TYR HA H 1 4.588 0.005 . 1 . . . A 6 TYR HA . 19799 1 59 . 1 1 7 7 TYR HB2 H 1 2.329 0.005 . 2 . . . A 6 TYR HB2 . 19799 1 60 . 1 1 7 7 TYR HB3 H 1 2.747 0.005 . 2 . . . A 6 TYR HB3 . 19799 1 61 . 1 1 7 7 TYR HD1 H 1 7.004 0.005 . 1 . . . A 6 TYR HD1 . 19799 1 62 . 1 1 7 7 TYR HD2 H 1 7.004 0.005 . 1 . . . A 6 TYR HD2 . 19799 1 63 . 1 1 7 7 TYR HE1 H 1 6.906 0.005 . 1 . . . A 6 TYR HE1 . 19799 1 64 . 1 1 7 7 TYR HE2 H 1 6.906 0.005 . 1 . . . A 6 TYR HE2 . 19799 1 65 . 1 1 7 7 TYR C C 13 173.568 0.050 . 1 . . . A 6 TYR C . 19799 1 66 . 1 1 7 7 TYR CA C 13 57.479 0.050 . 1 . . . A 6 TYR CA . 19799 1 67 . 1 1 7 7 TYR CB C 13 44.163 0.050 . 1 . . . A 6 TYR CB . 19799 1 68 . 1 1 7 7 TYR CD1 C 13 132.664 0.050 . 1 . . . A 6 TYR CD1 . 19799 1 69 . 1 1 7 7 TYR CD2 C 13 132.664 0.050 . 1 . . . A 6 TYR CD2 . 19799 1 70 . 1 1 7 7 TYR CE1 C 13 118.330 0.050 . 1 . . . A 6 TYR CE1 . 19799 1 71 . 1 1 7 7 TYR CE2 C 13 118.330 0.050 . 1 . . . A 6 TYR CE2 . 19799 1 72 . 1 1 7 7 TYR N N 15 123.590 0.050 . 1 . . . A 6 TYR N . 19799 1 73 . 1 1 8 8 THR H H 1 7.482 0.005 . 1 . . . A 7 THR H . 19799 1 74 . 1 1 8 8 THR HA H 1 4.701 0.005 . 1 . . . A 7 THR HA . 19799 1 75 . 1 1 8 8 THR HB H 1 3.615 0.005 . 1 . . . A 7 THR HB . 19799 1 76 . 1 1 8 8 THR HG21 H 1 0.915 0.005 . 1 . . . A 7 THR HG21 . 19799 1 77 . 1 1 8 8 THR HG22 H 1 0.915 0.005 . 1 . . . A 7 THR HG22 . 19799 1 78 . 1 1 8 8 THR HG23 H 1 0.915 0.005 . 1 . . . A 7 THR HG23 . 19799 1 79 . 1 1 8 8 THR C C 13 172.279 0.050 . 1 . . . A 7 THR C . 19799 1 80 . 1 1 8 8 THR CA C 13 61.635 0.050 . 1 . . . A 7 THR CA . 19799 1 81 . 1 1 8 8 THR CB C 13 68.780 0.050 . 1 . . . A 7 THR CB . 19799 1 82 . 1 1 8 8 THR CG2 C 13 21.374 0.050 . 1 . . . A 7 THR CG2 . 19799 1 83 . 1 1 8 8 THR N N 15 124.727 0.050 . 1 . . . A 7 THR N . 19799 1 84 . 1 1 9 9 VAL H H 1 8.660 0.005 . 1 . . . A 8 VAL H . 19799 1 85 . 1 1 9 9 VAL HA H 1 3.740 0.005 . 1 . . . A 8 VAL HA . 19799 1 86 . 1 1 9 9 VAL HB H 1 2.306 0.005 . 1 . . . A 8 VAL HB . 19799 1 87 . 1 1 9 9 VAL HG11 H 1 0.845 0.005 . 2 . . . A 8 VAL HG11 . 19799 1 88 . 1 1 9 9 VAL HG12 H 1 0.845 0.005 . 2 . . . A 8 VAL HG12 . 19799 1 89 . 1 1 9 9 VAL HG13 H 1 0.845 0.005 . 2 . . . A 8 VAL HG13 . 19799 1 90 . 1 1 9 9 VAL HG21 H 1 1.079 0.005 . 2 . . . A 8 VAL HG21 . 19799 1 91 . 1 1 9 9 VAL HG22 H 1 1.079 0.005 . 2 . . . A 8 VAL HG22 . 19799 1 92 . 1 1 9 9 VAL HG23 H 1 1.079 0.005 . 2 . . . A 8 VAL HG23 . 19799 1 93 . 1 1 9 9 VAL C C 13 176.689 0.050 . 1 . . . A 8 VAL C . 19799 1 94 . 1 1 9 9 VAL CA C 13 64.690 0.050 . 1 . . . A 8 VAL CA . 19799 1 95 . 1 1 9 9 VAL CB C 13 31.937 0.050 . 1 . . . A 8 VAL CB . 19799 1 96 . 1 1 9 9 VAL CG1 C 13 23.029 0.050 . 2 . . . A 8 VAL CG1 . 19799 1 97 . 1 1 9 9 VAL CG2 C 13 24.015 0.050 . 2 . . . A 8 VAL CG2 . 19799 1 98 . 1 1 9 9 VAL N N 15 126.420 0.050 . 1 . . . A 8 VAL N . 19799 1 99 . 1 1 10 10 LYS H H 1 9.297 0.005 . 1 . . . A 9 LYS H . 19799 1 100 . 1 1 10 10 LYS HA H 1 4.670 0.005 . 1 . . . A 9 LYS HA . 19799 1 101 . 1 1 10 10 LYS HB2 H 1 1.836 0.005 . 2 . . . A 9 LYS HB2 . 19799 1 102 . 1 1 10 10 LYS HB3 H 1 1.850 0.005 . 2 . . . A 9 LYS HB3 . 19799 1 103 . 1 1 10 10 LYS HG2 H 1 1.474 0.005 . 2 . . . A 9 LYS HG2 . 19799 1 104 . 1 1 10 10 LYS HG3 H 1 1.580 0.005 . 2 . . . A 9 LYS HG3 . 19799 1 105 . 1 1 10 10 LYS HD2 H 1 1.738 0.005 . 1 . . . A 9 LYS HD2 . 19799 1 106 . 1 1 10 10 LYS HD3 H 1 1.738 0.005 . 1 . . . A 9 LYS HD3 . 19799 1 107 . 1 1 10 10 LYS HE2 H 1 3.118 0.005 . 1 . . . A 9 LYS HE2 . 19799 1 108 . 1 1 10 10 LYS HE3 H 1 3.118 0.005 . 1 . . . A 9 LYS HE3 . 19799 1 109 . 1 1 10 10 LYS C C 13 176.438 0.050 . 1 . . . A 9 LYS C . 19799 1 110 . 1 1 10 10 LYS CA C 13 54.415 0.050 . 1 . . . A 9 LYS CA . 19799 1 111 . 1 1 10 10 LYS CB C 13 35.596 0.050 . 1 . . . A 9 LYS CB . 19799 1 112 . 1 1 10 10 LYS CG C 13 24.301 0.050 . 1 . . . A 9 LYS CG . 19799 1 113 . 1 1 10 10 LYS CD C 13 29.033 0.050 . 1 . . . A 9 LYS CD . 19799 1 114 . 1 1 10 10 LYS CE C 13 42.339 0.050 . 1 . . . A 9 LYS CE . 19799 1 115 . 1 1 10 10 LYS N N 15 130.614 0.050 . 1 . . . A 9 LYS N . 19799 1 116 . 1 1 11 11 SER H H 1 8.766 0.005 . 1 . . . A 10 SER H . 19799 1 117 . 1 1 11 11 SER HA H 1 4.050 0.005 . 1 . . . A 10 SER HA . 19799 1 118 . 1 1 11 11 SER HB2 H 1 3.848 0.005 . 1 . . . A 10 SER HB2 . 19799 1 119 . 1 1 11 11 SER HB3 H 1 3.848 0.005 . 1 . . . A 10 SER HB3 . 19799 1 120 . 1 1 11 11 SER C C 13 175.932 0.050 . 1 . . . A 10 SER C . 19799 1 121 . 1 1 11 11 SER CA C 13 60.451 0.050 . 1 . . . A 10 SER CA . 19799 1 122 . 1 1 11 11 SER CB C 13 62.680 0.050 . 1 . . . A 10 SER CB . 19799 1 123 . 1 1 11 11 SER N N 15 116.022 0.050 . 1 . . . A 10 SER N . 19799 1 124 . 1 1 12 12 GLY H H 1 9.067 0.005 . 1 . . . A 11 GLY H . 19799 1 125 . 1 1 12 12 GLY HA2 H 1 3.668 0.005 . 2 . . . A 11 GLY HA2 . 19799 1 126 . 1 1 12 12 GLY HA3 H 1 4.398 0.005 . 2 . . . A 11 GLY HA3 . 19799 1 127 . 1 1 12 12 GLY C C 13 174.938 0.050 . 1 . . . A 11 GLY C . 19799 1 128 . 1 1 12 12 GLY CA C 13 45.090 0.050 . 1 . . . A 11 GLY CA . 19799 1 129 . 1 1 12 12 GLY N N 15 116.079 0.050 . 1 . . . A 11 GLY N . 19799 1 130 . 1 1 13 13 ASP H H 1 7.963 0.005 . 1 . . . A 12 ASP H . 19799 1 131 . 1 1 13 13 ASP HA H 1 4.613 0.005 . 1 . . . A 12 ASP HA . 19799 1 132 . 1 1 13 13 ASP HB2 H 1 2.457 0.005 . 2 . . . A 12 ASP HB2 . 19799 1 133 . 1 1 13 13 ASP HB3 H 1 3.196 0.005 . 2 . . . A 12 ASP HB3 . 19799 1 134 . 1 1 13 13 ASP C C 13 176.265 0.050 . 1 . . . A 12 ASP C . 19799 1 135 . 1 1 13 13 ASP CA C 13 56.030 0.050 . 1 . . . A 12 ASP CA . 19799 1 136 . 1 1 13 13 ASP CB C 13 41.845 0.050 . 1 . . . A 12 ASP CB . 19799 1 137 . 1 1 13 13 ASP N N 15 120.579 0.050 . 1 . . . A 12 ASP N . 19799 1 138 . 1 1 14 14 THR H H 1 6.809 0.005 . 1 . . . A 13 THR H . 19799 1 139 . 1 1 14 14 THR HA H 1 4.657 0.005 . 1 . . . A 13 THR HA . 19799 1 140 . 1 1 14 14 THR HB H 1 4.590 0.005 . 1 . . . A 13 THR HB . 19799 1 141 . 1 1 14 14 THR HG21 H 1 1.271 0.005 . 1 . . . A 13 THR HG21 . 19799 1 142 . 1 1 14 14 THR HG22 H 1 1.271 0.005 . 1 . . . A 13 THR HG22 . 19799 1 143 . 1 1 14 14 THR HG23 H 1 1.271 0.005 . 1 . . . A 13 THR HG23 . 19799 1 144 . 1 1 14 14 THR C C 13 174.774 0.050 . 1 . . . A 13 THR C . 19799 1 145 . 1 1 14 14 THR CA C 13 58.612 0.050 . 1 . . . A 13 THR CA . 19799 1 146 . 1 1 14 14 THR CB C 13 72.416 0.050 . 1 . . . A 13 THR CB . 19799 1 147 . 1 1 14 14 THR CG2 C 13 21.831 0.050 . 1 . . . A 13 THR CG2 . 19799 1 148 . 1 1 14 14 THR N N 15 106.911 0.050 . 1 . . . A 13 THR N . 19799 1 149 . 1 1 15 15 LEU H H 1 9.478 0.005 . 1 . . . A 14 LEU H . 19799 1 150 . 1 1 15 15 LEU HA H 1 3.900 0.005 . 1 . . . A 14 LEU HA . 19799 1 151 . 1 1 15 15 LEU HB2 H 1 1.533 0.005 . 2 . . . A 14 LEU HB2 . 19799 1 152 . 1 1 15 15 LEU HB3 H 1 1.752 0.005 . 2 . . . A 14 LEU HB3 . 19799 1 153 . 1 1 15 15 LEU HG H 1 1.696 0.005 . 1 . . . A 14 LEU HG . 19799 1 154 . 1 1 15 15 LEU HD11 H 1 0.809 0.005 . 2 . . . A 14 LEU HD11 . 19799 1 155 . 1 1 15 15 LEU HD12 H 1 0.809 0.005 . 2 . . . A 14 LEU HD12 . 19799 1 156 . 1 1 15 15 LEU HD13 H 1 0.809 0.005 . 2 . . . A 14 LEU HD13 . 19799 1 157 . 1 1 15 15 LEU HD21 H 1 0.896 0.005 . 2 . . . A 14 LEU HD21 . 19799 1 158 . 1 1 15 15 LEU HD22 H 1 0.896 0.005 . 2 . . . A 14 LEU HD22 . 19799 1 159 . 1 1 15 15 LEU HD23 H 1 0.896 0.005 . 2 . . . A 14 LEU HD23 . 19799 1 160 . 1 1 15 15 LEU C C 13 178.071 0.050 . 1 . . . A 14 LEU C . 19799 1 161 . 1 1 15 15 LEU CA C 13 58.460 0.050 . 1 . . . A 14 LEU CA . 19799 1 162 . 1 1 15 15 LEU CB C 13 41.774 0.050 . 1 . . . A 14 LEU CB . 19799 1 163 . 1 1 15 15 LEU CG C 13 27.091 0.050 . 1 . . . A 14 LEU CG . 19799 1 164 . 1 1 15 15 LEU CD1 C 13 24.936 0.050 . 2 . . . A 14 LEU CD1 . 19799 1 165 . 1 1 15 15 LEU CD2 C 13 25.972 0.050 . 2 . . . A 14 LEU CD2 . 19799 1 166 . 1 1 15 15 LEU N N 15 122.612 0.050 . 1 . . . A 14 LEU N . 19799 1 167 . 1 1 16 16 ASN H H 1 8.471 0.005 . 1 . . . A 15 ASN H . 19799 1 168 . 1 1 16 16 ASN HA H 1 4.143 0.005 . 1 . . . A 15 ASN HA . 19799 1 169 . 1 1 16 16 ASN HB2 H 1 2.654 0.005 . 2 . . . A 15 ASN HB2 . 19799 1 170 . 1 1 16 16 ASN HB3 H 1 2.678 0.005 . 2 . . . A 15 ASN HB3 . 19799 1 171 . 1 1 16 16 ASN HD21 H 1 7.011 0.005 . 2 . . . A 15 ASN HD21 . 19799 1 172 . 1 1 16 16 ASN HD22 H 1 7.689 0.005 . 2 . . . A 15 ASN HD22 . 19799 1 173 . 1 1 16 16 ASN C C 13 177.943 0.050 . 1 . . . A 15 ASN C . 19799 1 174 . 1 1 16 16 ASN CA C 13 56.545 0.050 . 1 . . . A 15 ASN CA . 19799 1 175 . 1 1 16 16 ASN CB C 13 38.146 0.050 . 1 . . . A 15 ASN CB . 19799 1 176 . 1 1 16 16 ASN CG C 13 177.170 0.050 . 1 . . . A 15 ASN CG . 19799 1 177 . 1 1 16 16 ASN N N 15 114.945 0.050 . 1 . . . A 15 ASN N . 19799 1 178 . 1 1 16 16 ASN ND2 N 15 113.020 0.050 . 1 . . . A 15 ASN ND2 . 19799 1 179 . 1 1 17 17 LYS H H 1 7.725 0.005 . 1 . . . A 16 LYS H . 19799 1 180 . 1 1 17 17 LYS HA H 1 4.033 0.005 . 1 . . . A 16 LYS HA . 19799 1 181 . 1 1 17 17 LYS HB2 H 1 1.897 0.005 . 2 . . . A 16 LYS HB2 . 19799 1 182 . 1 1 17 17 LYS HB3 H 1 1.960 0.005 . 2 . . . A 16 LYS HB3 . 19799 1 183 . 1 1 17 17 LYS HG2 H 1 1.435 0.005 . 2 . . . A 16 LYS HG2 . 19799 1 184 . 1 1 17 17 LYS HG3 H 1 1.580 0.005 . 2 . . . A 16 LYS HG3 . 19799 1 185 . 1 1 17 17 LYS HD2 H 1 1.755 0.005 . 2 . . . A 16 LYS HD2 . 19799 1 186 . 1 1 17 17 LYS HD3 H 1 1.772 0.005 . 2 . . . A 16 LYS HD3 . 19799 1 187 . 1 1 17 17 LYS HE2 H 1 2.997 0.005 . 2 . . . A 16 LYS HE2 . 19799 1 188 . 1 1 17 17 LYS HE3 H 1 3.039 0.005 . 2 . . . A 16 LYS HE3 . 19799 1 189 . 1 1 17 17 LYS C C 13 179.167 0.050 . 1 . . . A 16 LYS C . 19799 1 190 . 1 1 17 17 LYS CA C 13 59.702 0.050 . 1 . . . A 16 LYS CA . 19799 1 191 . 1 1 17 17 LYS CB C 13 33.492 0.050 . 1 . . . A 16 LYS CB . 19799 1 192 . 1 1 17 17 LYS CG C 13 25.293 0.050 . 1 . . . A 16 LYS CG . 19799 1 193 . 1 1 17 17 LYS CD C 13 29.976 0.050 . 1 . . . A 16 LYS CD . 19799 1 194 . 1 1 17 17 LYS CE C 13 42.297 0.050 . 1 . . . A 16 LYS CE . 19799 1 195 . 1 1 17 17 LYS N N 15 121.113 0.050 . 1 . . . A 16 LYS N . 19799 1 196 . 1 1 18 18 ILE H H 1 7.933 0.005 . 1 . . . A 17 ILE H . 19799 1 197 . 1 1 18 18 ILE HA H 1 3.510 0.005 . 1 . . . A 17 ILE HA . 19799 1 198 . 1 1 18 18 ILE HB H 1 1.564 0.005 . 1 . . . A 17 ILE HB . 19799 1 199 . 1 1 18 18 ILE HG12 H 1 0.784 0.005 . 2 . . . A 17 ILE HG12 . 19799 1 200 . 1 1 18 18 ILE HG13 H 1 1.818 0.005 . 2 . . . A 17 ILE HG13 . 19799 1 201 . 1 1 18 18 ILE HG21 H 1 0.589 0.005 . 1 . . . A 17 ILE HG21 . 19799 1 202 . 1 1 18 18 ILE HG22 H 1 0.589 0.005 . 1 . . . A 17 ILE HG22 . 19799 1 203 . 1 1 18 18 ILE HG23 H 1 0.589 0.005 . 1 . . . A 17 ILE HG23 . 19799 1 204 . 1 1 18 18 ILE HD11 H 1 0.810 0.005 . 1 . . . A 17 ILE HD11 . 19799 1 205 . 1 1 18 18 ILE HD12 H 1 0.810 0.005 . 1 . . . A 17 ILE HD12 . 19799 1 206 . 1 1 18 18 ILE HD13 H 1 0.810 0.005 . 1 . . . A 17 ILE HD13 . 19799 1 207 . 1 1 18 18 ILE C C 13 177.445 0.050 . 1 . . . A 17 ILE C . 19799 1 208 . 1 1 18 18 ILE CA C 13 65.182 0.050 . 1 . . . A 17 ILE CA . 19799 1 209 . 1 1 18 18 ILE CB C 13 38.638 0.050 . 1 . . . A 17 ILE CB . 19799 1 210 . 1 1 18 18 ILE CG1 C 13 28.126 0.050 . 1 . . . A 17 ILE CG1 . 19799 1 211 . 1 1 18 18 ILE CG2 C 13 18.050 0.050 . 1 . . . A 17 ILE CG2 . 19799 1 212 . 1 1 18 18 ILE CD1 C 13 15.480 0.050 . 1 . . . A 17 ILE CD1 . 19799 1 213 . 1 1 18 18 ILE N N 15 121.712 0.050 . 1 . . . A 17 ILE N . 19799 1 214 . 1 1 19 19 ALA H H 1 8.401 0.005 . 1 . . . A 18 ALA H . 19799 1 215 . 1 1 19 19 ALA HA H 1 3.842 0.005 . 1 . . . A 18 ALA HA . 19799 1 216 . 1 1 19 19 ALA HB1 H 1 1.416 0.005 . 1 . . . A 18 ALA HB1 . 19799 1 217 . 1 1 19 19 ALA HB2 H 1 1.416 0.005 . 1 . . . A 18 ALA HB2 . 19799 1 218 . 1 1 19 19 ALA HB3 H 1 1.416 0.005 . 1 . . . A 18 ALA HB3 . 19799 1 219 . 1 1 19 19 ALA C C 13 179.665 0.050 . 1 . . . A 18 ALA C . 19799 1 220 . 1 1 19 19 ALA CA C 13 55.480 0.050 . 1 . . . A 18 ALA CA . 19799 1 221 . 1 1 19 19 ALA CB C 13 18.033 0.050 . 1 . . . A 18 ALA CB . 19799 1 222 . 1 1 19 19 ALA N N 15 121.562 0.050 . 1 . . . A 18 ALA N . 19799 1 223 . 1 1 20 20 ALA H H 1 7.500 0.005 . 1 . . . A 19 ALA H . 19799 1 224 . 1 1 20 20 ALA HA H 1 4.166 0.005 . 1 . . . A 19 ALA HA . 19799 1 225 . 1 1 20 20 ALA HB1 H 1 1.478 0.005 . 1 . . . A 19 ALA HB1 . 19799 1 226 . 1 1 20 20 ALA HB2 H 1 1.478 0.005 . 1 . . . A 19 ALA HB2 . 19799 1 227 . 1 1 20 20 ALA HB3 H 1 1.478 0.005 . 1 . . . A 19 ALA HB3 . 19799 1 228 . 1 1 20 20 ALA C C 13 180.714 0.050 . 1 . . . A 19 ALA C . 19799 1 229 . 1 1 20 20 ALA CA C 13 54.508 0.050 . 1 . . . A 19 ALA CA . 19799 1 230 . 1 1 20 20 ALA CB C 13 18.049 0.050 . 1 . . . A 19 ALA CB . 19799 1 231 . 1 1 20 20 ALA N N 15 117.623 0.050 . 1 . . . A 19 ALA N . 19799 1 232 . 1 1 21 21 GLN H H 1 7.941 0.005 . 1 . . . A 20 GLN H . 19799 1 233 . 1 1 21 21 GLN HA H 1 3.856 0.005 . 1 . . . A 20 GLN HA . 19799 1 234 . 1 1 21 21 GLN HB2 H 1 1.881 0.005 . 2 . . . A 20 GLN HB2 . 19799 1 235 . 1 1 21 21 GLN HB3 H 1 2.056 0.005 . 2 . . . A 20 GLN HB3 . 19799 1 236 . 1 1 21 21 GLN HG2 H 1 1.725 0.005 . 2 . . . A 20 GLN HG2 . 19799 1 237 . 1 1 21 21 GLN HG3 H 1 1.964 0.005 . 2 . . . A 20 GLN HG3 . 19799 1 238 . 1 1 21 21 GLN HE21 H 1 6.575 0.005 . 2 . . . A 20 GLN HE21 . 19799 1 239 . 1 1 21 21 GLN HE22 H 1 6.963 0.005 . 2 . . . A 20 GLN HE22 . 19799 1 240 . 1 1 21 21 GLN C C 13 177.608 0.050 . 1 . . . A 20 GLN C . 19799 1 241 . 1 1 21 21 GLN CA C 13 58.470 0.050 . 1 . . . A 20 GLN CA . 19799 1 242 . 1 1 21 21 GLN CB C 13 28.282 0.050 . 1 . . . A 20 GLN CB . 19799 1 243 . 1 1 21 21 GLN CG C 13 33.213 0.050 . 1 . . . A 20 GLN CG . 19799 1 244 . 1 1 21 21 GLN CD C 13 179.340 0.050 . 1 . . . A 20 GLN CD . 19799 1 245 . 1 1 21 21 GLN N N 15 118.679 0.050 . 1 . . . A 20 GLN N . 19799 1 246 . 1 1 21 21 GLN NE2 N 15 110.150 0.050 . 1 . . . A 20 GLN NE2 . 19799 1 247 . 1 1 22 22 TYR H H 1 7.669 0.005 . 1 . . . A 21 TYR H . 19799 1 248 . 1 1 22 22 TYR HA H 1 4.366 0.005 . 1 . . . A 21 TYR HA . 19799 1 249 . 1 1 22 22 TYR HB2 H 1 2.500 0.005 . 2 . . . A 21 TYR HB2 . 19799 1 250 . 1 1 22 22 TYR HB3 H 1 3.352 0.005 . 2 . . . A 21 TYR HB3 . 19799 1 251 . 1 1 22 22 TYR HD1 H 1 7.169 0.005 . 1 . . . A 21 TYR HD1 . 19799 1 252 . 1 1 22 22 TYR HD2 H 1 7.169 0.005 . 1 . . . A 21 TYR HD2 . 19799 1 253 . 1 1 22 22 TYR HE1 H 1 6.447 0.005 . 1 . . . A 21 TYR HE1 . 19799 1 254 . 1 1 22 22 TYR HE2 H 1 6.447 0.005 . 1 . . . A 21 TYR HE2 . 19799 1 255 . 1 1 22 22 TYR C C 13 175.496 0.050 . 1 . . . A 21 TYR C . 19799 1 256 . 1 1 22 22 TYR CA C 13 60.036 0.050 . 1 . . . A 21 TYR CA . 19799 1 257 . 1 1 22 22 TYR CB C 13 39.198 0.050 . 1 . . . A 21 TYR CB . 19799 1 258 . 1 1 22 22 TYR CD1 C 13 132.992 0.050 . 1 . . . A 21 TYR CD1 . 19799 1 259 . 1 1 22 22 TYR CD2 C 13 132.992 0.050 . 1 . . . A 21 TYR CD2 . 19799 1 260 . 1 1 22 22 TYR CE1 C 13 118.621 0.050 . 1 . . . A 21 TYR CE1 . 19799 1 261 . 1 1 22 22 TYR CE2 C 13 118.621 0.050 . 1 . . . A 21 TYR CE2 . 19799 1 262 . 1 1 22 22 TYR N N 15 113.907 0.050 . 1 . . . A 21 TYR N . 19799 1 263 . 1 1 23 23 GLY H H 1 7.949 0.005 . 1 . . . A 22 GLY H . 19799 1 264 . 1 1 23 23 GLY HA2 H 1 3.948 0.005 . 2 . . . A 22 GLY HA2 . 19799 1 265 . 1 1 23 23 GLY HA3 H 1 3.991 0.005 . 2 . . . A 22 GLY HA3 . 19799 1 266 . 1 1 23 23 GLY C C 13 174.783 0.050 . 1 . . . A 22 GLY C . 19799 1 267 . 1 1 23 23 GLY CA C 13 47.450 0.050 . 1 . . . A 22 GLY CA . 19799 1 268 . 1 1 23 23 GLY N N 15 111.326 0.050 . 1 . . . A 22 GLY N . 19799 1 269 . 1 1 24 24 VAL H H 1 8.040 0.005 . 1 . . . A 23 VAL H . 19799 1 270 . 1 1 24 24 VAL HA H 1 4.807 0.005 . 1 . . . A 23 VAL HA . 19799 1 271 . 1 1 24 24 VAL HB H 1 2.354 0.005 . 1 . . . A 23 VAL HB . 19799 1 272 . 1 1 24 24 VAL HG11 H 1 0.926 0.005 . 2 . . . A 23 VAL HG11 . 19799 1 273 . 1 1 24 24 VAL HG12 H 1 0.926 0.005 . 2 . . . A 23 VAL HG12 . 19799 1 274 . 1 1 24 24 VAL HG13 H 1 0.926 0.005 . 2 . . . A 23 VAL HG13 . 19799 1 275 . 1 1 24 24 VAL HG21 H 1 1.200 0.005 . 2 . . . A 23 VAL HG21 . 19799 1 276 . 1 1 24 24 VAL HG22 H 1 1.200 0.005 . 2 . . . A 23 VAL HG22 . 19799 1 277 . 1 1 24 24 VAL HG23 H 1 1.200 0.005 . 2 . . . A 23 VAL HG23 . 19799 1 278 . 1 1 24 24 VAL C C 13 173.768 0.050 . 1 . . . A 23 VAL C . 19799 1 279 . 1 1 24 24 VAL CA C 13 58.434 0.050 . 1 . . . A 23 VAL CA . 19799 1 280 . 1 1 24 24 VAL CB C 13 34.961 0.050 . 1 . . . A 23 VAL CB . 19799 1 281 . 1 1 24 24 VAL CG1 C 13 18.653 0.050 . 2 . . . A 23 VAL CG1 . 19799 1 282 . 1 1 24 24 VAL CG2 C 13 21.443 0.050 . 2 . . . A 23 VAL CG2 . 19799 1 283 . 1 1 24 24 VAL N N 15 113.949 0.050 . 1 . . . A 23 VAL N . 19799 1 284 . 1 1 25 25 SER H H 1 8.269 0.005 . 1 . . . A 24 SER H . 19799 1 285 . 1 1 25 25 SER HA H 1 4.655 0.005 . 1 . . . A 24 SER HA . 19799 1 286 . 1 1 25 25 SER HB2 H 1 3.850 0.005 . 2 . . . A 24 SER HB2 . 19799 1 287 . 1 1 25 25 SER HB3 H 1 4.226 0.005 . 2 . . . A 24 SER HB3 . 19799 1 288 . 1 1 25 25 SER C C 13 176.015 0.050 . 1 . . . A 24 SER C . 19799 1 289 . 1 1 25 25 SER CA C 13 56.111 0.050 . 1 . . . A 24 SER CA . 19799 1 290 . 1 1 25 25 SER CB C 13 65.385 0.050 . 1 . . . A 24 SER CB . 19799 1 291 . 1 1 25 25 SER N N 15 115.672 0.050 . 1 . . . A 24 SER N . 19799 1 292 . 1 1 26 26 VAL H H 1 8.866 0.005 . 1 . . . A 25 VAL H . 19799 1 293 . 1 1 26 26 VAL HA H 1 3.377 0.005 . 1 . . . A 25 VAL HA . 19799 1 294 . 1 1 26 26 VAL HB H 1 1.913 0.005 . 1 . . . A 25 VAL HB . 19799 1 295 . 1 1 26 26 VAL HG11 H 1 0.867 0.005 . 2 . . . A 25 VAL HG11 . 19799 1 296 . 1 1 26 26 VAL HG12 H 1 0.867 0.005 . 2 . . . A 25 VAL HG12 . 19799 1 297 . 1 1 26 26 VAL HG13 H 1 0.867 0.005 . 2 . . . A 25 VAL HG13 . 19799 1 298 . 1 1 26 26 VAL HG21 H 1 0.956 0.005 . 2 . . . A 25 VAL HG21 . 19799 1 299 . 1 1 26 26 VAL HG22 H 1 0.956 0.005 . 2 . . . A 25 VAL HG22 . 19799 1 300 . 1 1 26 26 VAL HG23 H 1 0.956 0.005 . 2 . . . A 25 VAL HG23 . 19799 1 301 . 1 1 26 26 VAL C C 13 177.775 0.050 . 1 . . . A 25 VAL C . 19799 1 302 . 1 1 26 26 VAL CA C 13 67.140 0.050 . 1 . . . A 25 VAL CA . 19799 1 303 . 1 1 26 26 VAL CB C 13 31.370 0.050 . 1 . . . A 25 VAL CB . 19799 1 304 . 1 1 26 26 VAL CG1 C 13 21.557 0.050 . 2 . . . A 25 VAL CG1 . 19799 1 305 . 1 1 26 26 VAL CG2 C 13 22.954 0.050 . 2 . . . A 25 VAL CG2 . 19799 1 306 . 1 1 26 26 VAL N N 15 122.227 0.050 . 1 . . . A 25 VAL N . 19799 1 307 . 1 1 27 27 ALA H H 1 8.218 0.005 . 1 . . . A 26 ALA H . 19799 1 308 . 1 1 27 27 ALA HA H 1 3.914 0.005 . 1 . . . A 26 ALA HA . 19799 1 309 . 1 1 27 27 ALA HB1 H 1 1.287 0.005 . 1 . . . A 26 ALA HB1 . 19799 1 310 . 1 1 27 27 ALA HB2 H 1 1.287 0.005 . 1 . . . A 26 ALA HB2 . 19799 1 311 . 1 1 27 27 ALA HB3 H 1 1.287 0.005 . 1 . . . A 26 ALA HB3 . 19799 1 312 . 1 1 27 27 ALA C C 13 180.692 0.050 . 1 . . . A 26 ALA C . 19799 1 313 . 1 1 27 27 ALA CA C 13 55.312 0.050 . 1 . . . A 26 ALA CA . 19799 1 314 . 1 1 27 27 ALA CB C 13 17.825 0.050 . 1 . . . A 26 ALA CB . 19799 1 315 . 1 1 27 27 ALA N N 15 120.890 0.050 . 1 . . . A 26 ALA N . 19799 1 316 . 1 1 28 28 ASN H H 1 7.846 0.005 . 1 . . . A 27 ASN H . 19799 1 317 . 1 1 28 28 ASN HA H 1 3.703 0.005 . 1 . . . A 27 ASN HA . 19799 1 318 . 1 1 28 28 ASN HB2 H 1 0.366 0.005 . 2 . . . A 27 ASN HB2 . 19799 1 319 . 1 1 28 28 ASN HB3 H 1 2.268 0.005 . 2 . . . A 27 ASN HB3 . 19799 1 320 . 1 1 28 28 ASN HD21 H 1 7.054 0.005 . 2 . . . A 27 ASN HD21 . 19799 1 321 . 1 1 28 28 ASN HD22 H 1 7.267 0.005 . 2 . . . A 27 ASN HD22 . 19799 1 322 . 1 1 28 28 ASN C C 13 175.308 0.050 . 1 . . . A 27 ASN C . 19799 1 323 . 1 1 28 28 ASN CA C 13 55.220 0.050 . 1 . . . A 27 ASN CA . 19799 1 324 . 1 1 28 28 ASN CB C 13 36.864 0.050 . 1 . . . A 27 ASN CB . 19799 1 325 . 1 1 28 28 ASN N N 15 118.099 0.050 . 1 . . . A 27 ASN N . 19799 1 326 . 1 1 28 28 ASN ND2 N 15 110.379 0.050 . 1 . . . A 27 ASN ND2 . 19799 1 327 . 1 1 29 29 LEU H H 1 7.475 0.005 . 1 . . . A 28 LEU H . 19799 1 328 . 1 1 29 29 LEU HA H 1 3.743 0.005 . 1 . . . A 28 LEU HA . 19799 1 329 . 1 1 29 29 LEU HB2 H 1 1.155 0.005 . 2 . . . A 28 LEU HB2 . 19799 1 330 . 1 1 29 29 LEU HB3 H 1 1.984 0.005 . 2 . . . A 28 LEU HB3 . 19799 1 331 . 1 1 29 29 LEU HG H 1 1.712 0.005 . 1 . . . A 28 LEU HG . 19799 1 332 . 1 1 29 29 LEU HD11 H 1 0.938 0.005 . 2 . . . A 28 LEU HD11 . 19799 1 333 . 1 1 29 29 LEU HD12 H 1 0.938 0.005 . 2 . . . A 28 LEU HD12 . 19799 1 334 . 1 1 29 29 LEU HD13 H 1 0.938 0.005 . 2 . . . A 28 LEU HD13 . 19799 1 335 . 1 1 29 29 LEU HD21 H 1 0.771 0.005 . 2 . . . A 28 LEU HD21 . 19799 1 336 . 1 1 29 29 LEU HD22 H 1 0.771 0.005 . 2 . . . A 28 LEU HD22 . 19799 1 337 . 1 1 29 29 LEU HD23 H 1 0.771 0.005 . 2 . . . A 28 LEU HD23 . 19799 1 338 . 1 1 29 29 LEU C C 13 181.142 0.050 . 1 . . . A 28 LEU C . 19799 1 339 . 1 1 29 29 LEU CA C 13 58.257 0.050 . 1 . . . A 28 LEU CA . 19799 1 340 . 1 1 29 29 LEU CB C 13 42.085 0.050 . 1 . . . A 28 LEU CB . 19799 1 341 . 1 1 29 29 LEU CG C 13 26.247 0.050 . 1 . . . A 28 LEU CG . 19799 1 342 . 1 1 29 29 LEU CD1 C 13 25.025 0.050 . 2 . . . A 28 LEU CD1 . 19799 1 343 . 1 1 29 29 LEU CD2 C 13 27.276 0.050 . 2 . . . A 28 LEU CD2 . 19799 1 344 . 1 1 29 29 LEU N N 15 116.512 0.050 . 1 . . . A 28 LEU N . 19799 1 345 . 1 1 30 30 ARG H H 1 8.571 0.005 . 1 . . . A 29 ARG H . 19799 1 346 . 1 1 30 30 ARG HA H 1 3.952 0.005 . 1 . . . A 29 ARG HA . 19799 1 347 . 1 1 30 30 ARG HB2 H 1 2.038 0.005 . 1 . . . A 29 ARG HB2 . 19799 1 348 . 1 1 30 30 ARG HB3 H 1 2.038 0.005 . 1 . . . A 29 ARG HB3 . 19799 1 349 . 1 1 30 30 ARG HG2 H 1 1.306 0.005 . 2 . . . A 29 ARG HG2 . 19799 1 350 . 1 1 30 30 ARG HG3 H 1 1.775 0.005 . 2 . . . A 29 ARG HG3 . 19799 1 351 . 1 1 30 30 ARG HD2 H 1 3.026 0.005 . 2 . . . A 29 ARG HD2 . 19799 1 352 . 1 1 30 30 ARG HD3 H 1 3.154 0.005 . 2 . . . A 29 ARG HD3 . 19799 1 353 . 1 1 30 30 ARG HE H 1 7.326 0.005 . 1 . . . A 29 ARG HE . 19799 1 354 . 1 1 30 30 ARG C C 13 178.818 0.050 . 1 . . . A 29 ARG C . 19799 1 355 . 1 1 30 30 ARG CA C 13 60.783 0.050 . 1 . . . A 29 ARG CA . 19799 1 356 . 1 1 30 30 ARG CB C 13 30.060 0.050 . 1 . . . A 29 ARG CB . 19799 1 357 . 1 1 30 30 ARG CG C 13 28.995 0.050 . 1 . . . A 29 ARG CG . 19799 1 358 . 1 1 30 30 ARG CD C 13 43.648 0.050 . 1 . . . A 29 ARG CD . 19799 1 359 . 1 1 30 30 ARG N N 15 117.344 0.050 . 1 . . . A 29 ARG N . 19799 1 360 . 1 1 30 30 ARG NE N 15 85.230 0.050 . 1 . . . A 29 ARG NE . 19799 1 361 . 1 1 31 31 SER H H 1 7.995 0.005 . 1 . . . A 30 SER H . 19799 1 362 . 1 1 31 31 SER HA H 1 4.255 0.005 . 1 . . . A 30 SER HA . 19799 1 363 . 1 1 31 31 SER HB2 H 1 3.878 0.005 . 1 . . . A 30 SER HB2 . 19799 1 364 . 1 1 31 31 SER HB3 H 1 3.878 0.005 . 1 . . . A 30 SER HB3 . 19799 1 365 . 1 1 31 31 SER C C 13 178.552 0.050 . 1 . . . A 30 SER C . 19799 1 366 . 1 1 31 31 SER CA C 13 61.314 0.050 . 1 . . . A 30 SER CA . 19799 1 367 . 1 1 31 31 SER CB C 13 62.982 0.050 . 1 . . . A 30 SER CB . 19799 1 368 . 1 1 31 31 SER N N 15 114.887 0.050 . 1 . . . A 30 SER N . 19799 1 369 . 1 1 32 32 TRP H H 1 9.055 0.005 . 1 . . . A 31 TRP H . 19799 1 370 . 1 1 32 32 TRP HA H 1 4.785 0.005 . 1 . . . A 31 TRP HA . 19799 1 371 . 1 1 32 32 TRP HB2 H 1 2.953 0.005 . 2 . . . A 31 TRP HB2 . 19799 1 372 . 1 1 32 32 TRP HB3 H 1 3.199 0.005 . 2 . . . A 31 TRP HB3 . 19799 1 373 . 1 1 32 32 TRP HD1 H 1 7.150 0.005 . 1 . . . A 31 TRP HD1 . 19799 1 374 . 1 1 32 32 TRP HE1 H 1 10.123 0.005 . 1 . . . A 31 TRP HE1 . 19799 1 375 . 1 1 32 32 TRP HE3 H 1 7.201 0.005 . 1 . . . A 31 TRP HE3 . 19799 1 376 . 1 1 32 32 TRP HZ2 H 1 7.404 0.005 . 1 . . . A 31 TRP HZ2 . 19799 1 377 . 1 1 32 32 TRP HZ3 H 1 6.777 0.005 . 1 . . . A 31 TRP HZ3 . 19799 1 378 . 1 1 32 32 TRP HH2 H 1 7.200 0.005 . 1 . . . A 31 TRP HH2 . 19799 1 379 . 1 1 32 32 TRP C C 13 177.570 0.050 . 1 . . . A 31 TRP C . 19799 1 380 . 1 1 32 32 TRP CA C 13 57.005 0.050 . 1 . . . A 31 TRP CA . 19799 1 381 . 1 1 32 32 TRP CB C 13 29.928 0.050 . 1 . . . A 31 TRP CB . 19799 1 382 . 1 1 32 32 TRP CD1 C 13 123.860 0.050 . 1 . . . A 31 TRP CD1 . 19799 1 383 . 1 1 32 32 TRP CE3 C 13 120.182 0.050 . 1 . . . A 31 TRP CE3 . 19799 1 384 . 1 1 32 32 TRP CZ2 C 13 114.226 0.050 . 1 . . . A 31 TRP CZ2 . 19799 1 385 . 1 1 32 32 TRP CZ3 C 13 120.867 0.050 . 1 . . . A 31 TRP CZ3 . 19799 1 386 . 1 1 32 32 TRP CH2 C 13 124.167 0.050 . 1 . . . A 31 TRP CH2 . 19799 1 387 . 1 1 32 32 TRP N N 15 119.302 0.050 . 1 . . . A 31 TRP N . 19799 1 388 . 1 1 32 32 TRP NE1 N 15 127.602 0.050 . 1 . . . A 31 TRP NE1 . 19799 1 389 . 1 1 33 33 ASN H H 1 7.232 0.005 . 1 . . . A 32 ASN H . 19799 1 390 . 1 1 33 33 ASN HA H 1 5.104 0.005 . 1 . . . A 32 ASN HA . 19799 1 391 . 1 1 33 33 ASN HB2 H 1 2.760 0.005 . 2 . . . A 32 ASN HB2 . 19799 1 392 . 1 1 33 33 ASN HB3 H 1 2.912 0.005 . 2 . . . A 32 ASN HB3 . 19799 1 393 . 1 1 33 33 ASN HD21 H 1 8.895 0.005 . 2 . . . A 32 ASN HD21 . 19799 1 394 . 1 1 33 33 ASN HD22 H 1 9.032 0.005 . 2 . . . A 32 ASN HD22 . 19799 1 395 . 1 1 33 33 ASN C C 13 174.034 0.050 . 1 . . . A 32 ASN C . 19799 1 396 . 1 1 33 33 ASN CA C 13 53.550 0.050 . 1 . . . A 32 ASN CA . 19799 1 397 . 1 1 33 33 ASN CB C 13 42.065 0.050 . 1 . . . A 32 ASN CB . 19799 1 398 . 1 1 33 33 ASN CG C 13 178.830 0.050 . 1 . . . A 32 ASN CG . 19799 1 399 . 1 1 33 33 ASN N N 15 109.665 0.050 . 1 . . . A 32 ASN N . 19799 1 400 . 1 1 33 33 ASN ND2 N 15 118.616 0.050 . 1 . . . A 32 ASN ND2 . 19799 1 401 . 1 1 34 34 GLY H H 1 7.864 0.005 . 1 . . . A 33 GLY H . 19799 1 402 . 1 1 34 34 GLY HA2 H 1 3.969 0.005 . 2 . . . A 33 GLY HA2 . 19799 1 403 . 1 1 34 34 GLY HA3 H 1 4.074 0.005 . 2 . . . A 33 GLY HA3 . 19799 1 404 . 1 1 34 34 GLY C C 13 174.930 0.050 . 1 . . . A 33 GLY C . 19799 1 405 . 1 1 34 34 GLY CA C 13 47.611 0.050 . 1 . . . A 33 GLY CA . 19799 1 406 . 1 1 34 34 GLY N N 15 111.582 0.050 . 1 . . . A 33 GLY N . 19799 1 407 . 1 1 35 35 ILE H H 1 7.918 0.005 . 1 . . . A 34 ILE H . 19799 1 408 . 1 1 35 35 ILE HA H 1 4.216 0.005 . 1 . . . A 34 ILE HA . 19799 1 409 . 1 1 35 35 ILE HB H 1 1.607 0.005 . 1 . . . A 34 ILE HB . 19799 1 410 . 1 1 35 35 ILE HG12 H 1 1.115 0.005 . 2 . . . A 34 ILE HG12 . 19799 1 411 . 1 1 35 35 ILE HG13 H 1 1.406 0.005 . 2 . . . A 34 ILE HG13 . 19799 1 412 . 1 1 35 35 ILE HG21 H 1 0.808 0.005 . 1 . . . A 34 ILE HG21 . 19799 1 413 . 1 1 35 35 ILE HG22 H 1 0.808 0.005 . 1 . . . A 34 ILE HG22 . 19799 1 414 . 1 1 35 35 ILE HG23 H 1 0.808 0.005 . 1 . . . A 34 ILE HG23 . 19799 1 415 . 1 1 35 35 ILE HD11 H 1 0.762 0.005 . 1 . . . A 34 ILE HD11 . 19799 1 416 . 1 1 35 35 ILE HD12 H 1 0.762 0.005 . 1 . . . A 34 ILE HD12 . 19799 1 417 . 1 1 35 35 ILE HD13 H 1 0.762 0.005 . 1 . . . A 34 ILE HD13 . 19799 1 418 . 1 1 35 35 ILE C C 13 175.882 0.050 . 1 . . . A 34 ILE C . 19799 1 419 . 1 1 35 35 ILE CA C 13 60.719 0.050 . 1 . . . A 34 ILE CA . 19799 1 420 . 1 1 35 35 ILE CB C 13 40.553 0.050 . 1 . . . A 34 ILE CB . 19799 1 421 . 1 1 35 35 ILE CG1 C 13 27.396 0.050 . 1 . . . A 34 ILE CG1 . 19799 1 422 . 1 1 35 35 ILE CG2 C 13 17.277 0.050 . 1 . . . A 34 ILE CG2 . 19799 1 423 . 1 1 35 35 ILE CD1 C 13 13.913 0.050 . 1 . . . A 34 ILE CD1 . 19799 1 424 . 1 1 35 35 ILE N N 15 118.759 0.050 . 1 . . . A 34 ILE N . 19799 1 425 . 1 1 36 36 SER H H 1 8.801 0.005 . 1 . . . A 35 SER H . 19799 1 426 . 1 1 36 36 SER HA H 1 4.583 0.005 . 1 . . . A 35 SER HA . 19799 1 427 . 1 1 36 36 SER HB2 H 1 3.841 0.005 . 1 . . . A 35 SER HB2 . 19799 1 428 . 1 1 36 36 SER HB3 H 1 3.841 0.005 . 1 . . . A 35 SER HB3 . 19799 1 429 . 1 1 36 36 SER C C 13 174.848 0.050 . 1 . . . A 35 SER C . 19799 1 430 . 1 1 36 36 SER CA C 13 57.461 0.050 . 1 . . . A 35 SER CA . 19799 1 431 . 1 1 36 36 SER CB C 13 63.929 0.050 . 1 . . . A 35 SER CB . 19799 1 432 . 1 1 36 36 SER N N 15 122.217 0.050 . 1 . . . A 35 SER N . 19799 1 433 . 1 1 37 37 GLY H H 1 8.614 0.005 . 1 . . . A 36 GLY H . 19799 1 434 . 1 1 37 37 GLY HA2 H 1 3.803 0.005 . 2 . . . A 36 GLY HA2 . 19799 1 435 . 1 1 37 37 GLY HA3 H 1 3.825 0.005 . 2 . . . A 36 GLY HA3 . 19799 1 436 . 1 1 37 37 GLY C C 13 173.365 0.050 . 1 . . . A 36 GLY C . 19799 1 437 . 1 1 37 37 GLY CA C 13 46.088 0.050 . 1 . . . A 36 GLY CA . 19799 1 438 . 1 1 37 37 GLY N N 15 114.644 0.050 . 1 . . . A 36 GLY N . 19799 1 439 . 1 1 38 38 ASP H H 1 8.537 0.005 . 1 . . . A 37 ASP H . 19799 1 440 . 1 1 38 38 ASP HA H 1 4.910 0.005 . 1 . . . A 37 ASP HA . 19799 1 441 . 1 1 38 38 ASP HB2 H 1 2.442 0.005 . 2 . . . A 37 ASP HB2 . 19799 1 442 . 1 1 38 38 ASP HB3 H 1 2.882 0.005 . 2 . . . A 37 ASP HB3 . 19799 1 443 . 1 1 38 38 ASP C C 13 175.986 0.050 . 1 . . . A 37 ASP C . 19799 1 444 . 1 1 38 38 ASP CA C 13 53.560 0.050 . 1 . . . A 37 ASP CA . 19799 1 445 . 1 1 38 38 ASP CB C 13 41.958 0.050 . 1 . . . A 37 ASP CB . 19799 1 446 . 1 1 38 38 ASP N N 15 122.530 0.050 . 1 . . . A 37 ASP N . 19799 1 447 . 1 1 39 39 LEU H H 1 7.602 0.005 . 1 . . . A 38 LEU H . 19799 1 448 . 1 1 39 39 LEU HA H 1 4.329 0.005 . 1 . . . A 38 LEU HA . 19799 1 449 . 1 1 39 39 LEU HB2 H 1 1.668 0.005 . 1 . . . A 38 LEU HB2 . 19799 1 450 . 1 1 39 39 LEU HB3 H 1 1.668 0.005 . 1 . . . A 38 LEU HB3 . 19799 1 451 . 1 1 39 39 LEU HG H 1 1.482 0.005 . 1 . . . A 38 LEU HG . 19799 1 452 . 1 1 39 39 LEU HD11 H 1 0.920 0.005 . 1 . . . A 38 LEU HD11 . 19799 1 453 . 1 1 39 39 LEU HD12 H 1 0.920 0.005 . 1 . . . A 38 LEU HD12 . 19799 1 454 . 1 1 39 39 LEU HD13 H 1 0.920 0.005 . 1 . . . A 38 LEU HD13 . 19799 1 455 . 1 1 39 39 LEU HD21 H 1 0.920 0.005 . 1 . . . A 38 LEU HD21 . 19799 1 456 . 1 1 39 39 LEU HD22 H 1 0.920 0.005 . 1 . . . A 38 LEU HD22 . 19799 1 457 . 1 1 39 39 LEU HD23 H 1 0.920 0.005 . 1 . . . A 38 LEU HD23 . 19799 1 458 . 1 1 39 39 LEU C C 13 175.373 0.050 . 1 . . . A 38 LEU C . 19799 1 459 . 1 1 39 39 LEU CA C 13 56.291 0.050 . 1 . . . A 38 LEU CA . 19799 1 460 . 1 1 39 39 LEU CB C 13 41.868 0.050 . 1 . . . A 38 LEU CB . 19799 1 461 . 1 1 39 39 LEU CG C 13 26.850 0.050 . 1 . . . A 38 LEU CG . 19799 1 462 . 1 1 39 39 LEU CD1 C 13 24.417 0.050 . 1 . . . A 38 LEU CD1 . 19799 1 463 . 1 1 39 39 LEU CD2 C 13 24.417 0.050 . 1 . . . A 38 LEU CD2 . 19799 1 464 . 1 1 39 39 LEU N N 15 121.818 0.050 . 1 . . . A 38 LEU N . 19799 1 465 . 1 1 40 40 ILE H H 1 7.708 0.005 . 1 . . . A 39 ILE H . 19799 1 466 . 1 1 40 40 ILE HA H 1 4.898 0.005 . 1 . . . A 39 ILE HA . 19799 1 467 . 1 1 40 40 ILE HB H 1 1.834 0.005 . 1 . . . A 39 ILE HB . 19799 1 468 . 1 1 40 40 ILE HG12 H 1 1.127 0.005 . 2 . . . A 39 ILE HG12 . 19799 1 469 . 1 1 40 40 ILE HG13 H 1 1.242 0.005 . 2 . . . A 39 ILE HG13 . 19799 1 470 . 1 1 40 40 ILE HG21 H 1 0.801 0.005 . 1 . . . A 39 ILE HG21 . 19799 1 471 . 1 1 40 40 ILE HG22 H 1 0.801 0.005 . 1 . . . A 39 ILE HG22 . 19799 1 472 . 1 1 40 40 ILE HG23 H 1 0.801 0.005 . 1 . . . A 39 ILE HG23 . 19799 1 473 . 1 1 40 40 ILE HD11 H 1 0.595 0.005 . 1 . . . A 39 ILE HD11 . 19799 1 474 . 1 1 40 40 ILE HD12 H 1 0.595 0.005 . 1 . . . A 39 ILE HD12 . 19799 1 475 . 1 1 40 40 ILE HD13 H 1 0.595 0.005 . 1 . . . A 39 ILE HD13 . 19799 1 476 . 1 1 40 40 ILE C C 13 174.861 0.050 . 1 . . . A 39 ILE C . 19799 1 477 . 1 1 40 40 ILE CA C 13 59.354 0.050 . 1 . . . A 39 ILE CA . 19799 1 478 . 1 1 40 40 ILE CB C 13 42.014 0.050 . 1 . . . A 39 ILE CB . 19799 1 479 . 1 1 40 40 ILE CG1 C 13 23.891 0.050 . 1 . . . A 39 ILE CG1 . 19799 1 480 . 1 1 40 40 ILE CG2 C 13 18.679 0.050 . 1 . . . A 39 ILE CG2 . 19799 1 481 . 1 1 40 40 ILE CD1 C 13 14.072 0.050 . 1 . . . A 39 ILE CD1 . 19799 1 482 . 1 1 40 40 ILE N N 15 118.291 0.050 . 1 . . . A 39 ILE N . 19799 1 483 . 1 1 41 41 PHE H H 1 8.195 0.005 . 1 . . . A 40 PHE H . 19799 1 484 . 1 1 41 41 PHE HA H 1 5.051 0.005 . 1 . . . A 40 PHE HA . 19799 1 485 . 1 1 41 41 PHE HB2 H 1 2.894 0.005 . 2 . . . A 40 PHE HB2 . 19799 1 486 . 1 1 41 41 PHE HB3 H 1 3.015 0.005 . 2 . . . A 40 PHE HB3 . 19799 1 487 . 1 1 41 41 PHE HD1 H 1 7.174 0.005 . 1 . . . A 40 PHE HD1 . 19799 1 488 . 1 1 41 41 PHE HD2 H 1 7.174 0.005 . 1 . . . A 40 PHE HD2 . 19799 1 489 . 1 1 41 41 PHE HE1 H 1 7.276 0.005 . 1 . . . A 40 PHE HE1 . 19799 1 490 . 1 1 41 41 PHE HE2 H 1 7.276 0.005 . 1 . . . A 40 PHE HE2 . 19799 1 491 . 1 1 41 41 PHE HZ H 1 7.311 0.005 . 1 . . . A 40 PHE HZ . 19799 1 492 . 1 1 41 41 PHE C C 13 174.537 0.050 . 1 . . . A 40 PHE C . 19799 1 493 . 1 1 41 41 PHE CA C 13 55.438 0.050 . 1 . . . A 40 PHE CA . 19799 1 494 . 1 1 41 41 PHE CB C 13 41.980 0.050 . 1 . . . A 40 PHE CB . 19799 1 495 . 1 1 41 41 PHE CD1 C 13 131.044 0.050 . 1 . . . A 40 PHE CD1 . 19799 1 496 . 1 1 41 41 PHE CD2 C 13 131.044 0.050 . 1 . . . A 40 PHE CD2 . 19799 1 497 . 1 1 41 41 PHE CE1 C 13 131.007 0.050 . 1 . . . A 40 PHE CE1 . 19799 1 498 . 1 1 41 41 PHE CE2 C 13 131.007 0.050 . 1 . . . A 40 PHE CE2 . 19799 1 499 . 1 1 41 41 PHE CZ C 13 129.688 0.050 . 1 . . . A 40 PHE CZ . 19799 1 500 . 1 1 41 41 PHE N N 15 118.274 0.050 . 1 . . . A 40 PHE N . 19799 1 501 . 1 1 42 42 VAL H H 1 8.680 0.005 . 1 . . . A 41 VAL H . 19799 1 502 . 1 1 42 42 VAL HA H 1 3.220 0.005 . 1 . . . A 41 VAL HA . 19799 1 503 . 1 1 42 42 VAL HB H 1 1.982 0.005 . 1 . . . A 41 VAL HB . 19799 1 504 . 1 1 42 42 VAL HG11 H 1 0.971 0.005 . 2 . . . A 41 VAL HG11 . 19799 1 505 . 1 1 42 42 VAL HG12 H 1 0.971 0.005 . 2 . . . A 41 VAL HG12 . 19799 1 506 . 1 1 42 42 VAL HG13 H 1 0.971 0.005 . 2 . . . A 41 VAL HG13 . 19799 1 507 . 1 1 42 42 VAL HG21 H 1 1.017 0.005 . 2 . . . A 41 VAL HG21 . 19799 1 508 . 1 1 42 42 VAL HG22 H 1 1.017 0.005 . 2 . . . A 41 VAL HG22 . 19799 1 509 . 1 1 42 42 VAL HG23 H 1 1.017 0.005 . 2 . . . A 41 VAL HG23 . 19799 1 510 . 1 1 42 42 VAL C C 13 177.510 0.050 . 1 . . . A 41 VAL C . 19799 1 511 . 1 1 42 42 VAL CA C 13 65.647 0.050 . 1 . . . A 41 VAL CA . 19799 1 512 . 1 1 42 42 VAL CB C 13 31.030 0.050 . 1 . . . A 41 VAL CB . 19799 1 513 . 1 1 42 42 VAL CG1 C 13 21.320 0.050 . 2 . . . A 41 VAL CG1 . 19799 1 514 . 1 1 42 42 VAL CG2 C 13 22.636 0.050 . 2 . . . A 41 VAL CG2 . 19799 1 515 . 1 1 42 42 VAL N N 15 121.812 0.050 . 1 . . . A 41 VAL N . 19799 1 516 . 1 1 43 43 GLY H H 1 8.815 0.005 . 1 . . . A 42 GLY H . 19799 1 517 . 1 1 43 43 GLY HA2 H 1 3.366 0.005 . 2 . . . A 42 GLY HA2 . 19799 1 518 . 1 1 43 43 GLY HA3 H 1 4.457 0.005 . 2 . . . A 42 GLY HA3 . 19799 1 519 . 1 1 43 43 GLY C C 13 173.772 0.050 . 1 . . . A 42 GLY C . 19799 1 520 . 1 1 43 43 GLY CA C 13 44.662 0.050 . 1 . . . A 42 GLY CA . 19799 1 521 . 1 1 43 43 GLY N N 15 116.069 0.050 . 1 . . . A 42 GLY N . 19799 1 522 . 1 1 44 44 GLN H H 1 8.038 0.005 . 1 . . . A 43 GLN H . 19799 1 523 . 1 1 44 44 GLN HA H 1 3.859 0.005 . 1 . . . A 43 GLN HA . 19799 1 524 . 1 1 44 44 GLN HB2 H 1 1.098 0.005 . 2 . . . A 43 GLN HB2 . 19799 1 525 . 1 1 44 44 GLN HB3 H 1 1.842 0.005 . 2 . . . A 43 GLN HB3 . 19799 1 526 . 1 1 44 44 GLN HG2 H 1 1.996 0.005 . 2 . . . A 43 GLN HG2 . 19799 1 527 . 1 1 44 44 GLN HG3 H 1 2.224 0.005 . 2 . . . A 43 GLN HG3 . 19799 1 528 . 1 1 44 44 GLN HE21 H 1 6.375 0.005 . 2 . . . A 43 GLN HE21 . 19799 1 529 . 1 1 44 44 GLN HE22 H 1 7.473 0.005 . 2 . . . A 43 GLN HE22 . 19799 1 530 . 1 1 44 44 GLN C C 13 174.324 0.050 . 1 . . . A 43 GLN C . 19799 1 531 . 1 1 44 44 GLN CA C 13 56.855 0.050 . 1 . . . A 43 GLN CA . 19799 1 532 . 1 1 44 44 GLN CB C 13 29.033 0.050 . 1 . . . A 43 GLN CB . 19799 1 533 . 1 1 44 44 GLN CG C 13 33.125 0.050 . 1 . . . A 43 GLN CG . 19799 1 534 . 1 1 44 44 GLN CD C 13 178.290 0.050 . 1 . . . A 43 GLN CD . 19799 1 535 . 1 1 44 44 GLN N N 15 124.343 0.050 . 1 . . . A 43 GLN N . 19799 1 536 . 1 1 44 44 GLN NE2 N 15 106.126 0.050 . 1 . . . A 43 GLN NE2 . 19799 1 537 . 1 1 45 45 LYS H H 1 8.633 0.005 . 1 . . . A 44 LYS H . 19799 1 538 . 1 1 45 45 LYS HA H 1 4.853 0.005 . 1 . . . A 44 LYS HA . 19799 1 539 . 1 1 45 45 LYS HB2 H 1 1.639 0.005 . 2 . . . A 44 LYS HB2 . 19799 1 540 . 1 1 45 45 LYS HB3 H 1 1.693 0.005 . 2 . . . A 44 LYS HB3 . 19799 1 541 . 1 1 45 45 LYS HG2 H 1 1.231 0.005 . 2 . . . A 44 LYS HG2 . 19799 1 542 . 1 1 45 45 LYS HG3 H 1 1.339 0.005 . 2 . . . A 44 LYS HG3 . 19799 1 543 . 1 1 45 45 LYS HD2 H 1 1.392 0.005 . 1 . . . A 44 LYS HD2 . 19799 1 544 . 1 1 45 45 LYS HD3 H 1 1.392 0.005 . 1 . . . A 44 LYS HD3 . 19799 1 545 . 1 1 45 45 LYS HE2 H 1 2.554 0.005 . 2 . . . A 44 LYS HE2 . 19799 1 546 . 1 1 45 45 LYS HE3 H 1 2.595 0.005 . 2 . . . A 44 LYS HE3 . 19799 1 547 . 1 1 45 45 LYS C C 13 176.019 0.050 . 1 . . . A 44 LYS C . 19799 1 548 . 1 1 45 45 LYS CA C 13 55.541 0.050 . 1 . . . A 44 LYS CA . 19799 1 549 . 1 1 45 45 LYS CB C 13 33.008 0.050 . 1 . . . A 44 LYS CB . 19799 1 550 . 1 1 45 45 LYS CG C 13 25.034 0.050 . 1 . . . A 44 LYS CG . 19799 1 551 . 1 1 45 45 LYS CD C 13 29.233 0.050 . 1 . . . A 44 LYS CD . 19799 1 552 . 1 1 45 45 LYS CE C 13 41.597 0.050 . 1 . . . A 44 LYS CE . 19799 1 553 . 1 1 45 45 LYS N N 15 126.564 0.050 . 1 . . . A 44 LYS N . 19799 1 554 . 1 1 46 46 LEU H H 1 9.458 0.005 . 1 . . . A 45 LEU H . 19799 1 555 . 1 1 46 46 LEU HA H 1 4.719 0.005 . 1 . . . A 45 LEU HA . 19799 1 556 . 1 1 46 46 LEU HB2 H 1 1.238 0.005 . 2 . . . A 45 LEU HB2 . 19799 1 557 . 1 1 46 46 LEU HB3 H 1 1.728 0.005 . 2 . . . A 45 LEU HB3 . 19799 1 558 . 1 1 46 46 LEU HG H 1 1.608 0.005 . 1 . . . A 45 LEU HG . 19799 1 559 . 1 1 46 46 LEU HD11 H 1 0.756 0.005 . 2 . . . A 45 LEU HD11 . 19799 1 560 . 1 1 46 46 LEU HD12 H 1 0.756 0.005 . 2 . . . A 45 LEU HD12 . 19799 1 561 . 1 1 46 46 LEU HD13 H 1 0.756 0.005 . 2 . . . A 45 LEU HD13 . 19799 1 562 . 1 1 46 46 LEU HD21 H 1 0.736 0.005 . 2 . . . A 45 LEU HD21 . 19799 1 563 . 1 1 46 46 LEU HD22 H 1 0.736 0.005 . 2 . . . A 45 LEU HD22 . 19799 1 564 . 1 1 46 46 LEU HD23 H 1 0.736 0.005 . 2 . . . A 45 LEU HD23 . 19799 1 565 . 1 1 46 46 LEU C C 13 176.670 0.050 . 1 . . . A 45 LEU C . 19799 1 566 . 1 1 46 46 LEU CA C 13 53.094 0.050 . 1 . . . A 45 LEU CA . 19799 1 567 . 1 1 46 46 LEU CB C 13 45.102 0.050 . 1 . . . A 45 LEU CB . 19799 1 568 . 1 1 46 46 LEU CG C 13 26.877 0.050 . 1 . . . A 45 LEU CG . 19799 1 569 . 1 1 46 46 LEU CD1 C 13 23.465 0.050 . 2 . . . A 45 LEU CD1 . 19799 1 570 . 1 1 46 46 LEU CD2 C 13 26.894 0.050 . 2 . . . A 45 LEU CD2 . 19799 1 571 . 1 1 46 46 LEU N N 15 126.114 0.050 . 1 . . . A 45 LEU N . 19799 1 572 . 1 1 47 47 ILE H H 1 10.038 0.005 . 1 . . . A 46 ILE H . 19799 1 573 . 1 1 47 47 ILE HA H 1 3.858 0.005 . 1 . . . A 46 ILE HA . 19799 1 574 . 1 1 47 47 ILE HB H 1 1.569 0.005 . 1 . . . A 46 ILE HB . 19799 1 575 . 1 1 47 47 ILE HG12 H 1 0.431 0.005 . 2 . . . A 46 ILE HG12 . 19799 1 576 . 1 1 47 47 ILE HG13 H 1 1.740 0.005 . 2 . . . A 46 ILE HG13 . 19799 1 577 . 1 1 47 47 ILE HG21 H 1 0.365 0.005 . 1 . . . A 46 ILE HG21 . 19799 1 578 . 1 1 47 47 ILE HG22 H 1 0.365 0.005 . 1 . . . A 46 ILE HG22 . 19799 1 579 . 1 1 47 47 ILE HG23 H 1 0.365 0.005 . 1 . . . A 46 ILE HG23 . 19799 1 580 . 1 1 47 47 ILE HD11 H 1 0.811 0.005 . 1 . . . A 46 ILE HD11 . 19799 1 581 . 1 1 47 47 ILE HD12 H 1 0.811 0.005 . 1 . . . A 46 ILE HD12 . 19799 1 582 . 1 1 47 47 ILE HD13 H 1 0.811 0.005 . 1 . . . A 46 ILE HD13 . 19799 1 583 . 1 1 47 47 ILE C C 13 176.810 0.050 . 1 . . . A 46 ILE C . 19799 1 584 . 1 1 47 47 ILE CA C 13 62.646 0.050 . 1 . . . A 46 ILE CA . 19799 1 585 . 1 1 47 47 ILE CB C 13 39.156 0.050 . 1 . . . A 46 ILE CB . 19799 1 586 . 1 1 47 47 ILE CG1 C 13 29.335 0.050 . 1 . . . A 46 ILE CG1 . 19799 1 587 . 1 1 47 47 ILE CG2 C 13 17.412 0.050 . 1 . . . A 46 ILE CG2 . 19799 1 588 . 1 1 47 47 ILE CD1 C 13 14.154 0.050 . 1 . . . A 46 ILE CD1 . 19799 1 589 . 1 1 47 47 ILE N N 15 123.782 0.050 . 1 . . . A 46 ILE N . 19799 1 590 . 1 1 48 48 VAL H H 1 8.268 0.005 . 1 . . . A 47 VAL H . 19799 1 591 . 1 1 48 48 VAL HA H 1 4.507 0.005 . 1 . . . A 47 VAL HA . 19799 1 592 . 1 1 48 48 VAL HB H 1 1.636 0.005 . 1 . . . A 47 VAL HB . 19799 1 593 . 1 1 48 48 VAL HG11 H 1 -0.351 0.005 . 2 . . . A 47 VAL HG11 . 19799 1 594 . 1 1 48 48 VAL HG12 H 1 -0.351 0.005 . 2 . . . A 47 VAL HG12 . 19799 1 595 . 1 1 48 48 VAL HG13 H 1 -0.351 0.005 . 2 . . . A 47 VAL HG13 . 19799 1 596 . 1 1 48 48 VAL HG21 H 1 0.405 0.005 . 2 . . . A 47 VAL HG21 . 19799 1 597 . 1 1 48 48 VAL HG22 H 1 0.405 0.005 . 2 . . . A 47 VAL HG22 . 19799 1 598 . 1 1 48 48 VAL HG23 H 1 0.405 0.005 . 2 . . . A 47 VAL HG23 . 19799 1 599 . 1 1 48 48 VAL C C 13 173.753 0.050 . 1 . . . A 47 VAL C . 19799 1 600 . 1 1 48 48 VAL CA C 13 60.631 0.050 . 1 . . . A 47 VAL CA . 19799 1 601 . 1 1 48 48 VAL CB C 13 32.918 0.050 . 1 . . . A 47 VAL CB . 19799 1 602 . 1 1 48 48 VAL CG1 C 13 17.532 0.050 . 2 . . . A 47 VAL CG1 . 19799 1 603 . 1 1 48 48 VAL CG2 C 13 22.057 0.050 . 2 . . . A 47 VAL CG2 . 19799 1 604 . 1 1 48 48 VAL N N 15 117.819 0.050 . 1 . . . A 47 VAL N . 19799 1 605 . 1 1 49 49 LYS H H 1 6.778 0.005 . 1 . . . A 48 LYS H . 19799 1 606 . 1 1 49 49 LYS HA H 1 4.028 0.005 . 1 . . . A 48 LYS HA . 19799 1 607 . 1 1 49 49 LYS HB2 H 1 1.549 0.005 . 2 . . . A 48 LYS HB2 . 19799 1 608 . 1 1 49 49 LYS HB3 H 1 1.615 0.005 . 2 . . . A 48 LYS HB3 . 19799 1 609 . 1 1 49 49 LYS HG2 H 1 1.312 0.005 . 1 . . . A 48 LYS HG2 . 19799 1 610 . 1 1 49 49 LYS HG3 H 1 1.312 0.005 . 1 . . . A 48 LYS HG3 . 19799 1 611 . 1 1 49 49 LYS HD2 H 1 1.694 0.005 . 1 . . . A 48 LYS HD2 . 19799 1 612 . 1 1 49 49 LYS HD3 H 1 1.694 0.005 . 1 . . . A 48 LYS HD3 . 19799 1 613 . 1 1 49 49 LYS HE2 H 1 3.006 0.005 . 1 . . . A 48 LYS HE2 . 19799 1 614 . 1 1 49 49 LYS HE3 H 1 3.006 0.005 . 1 . . . A 48 LYS HE3 . 19799 1 615 . 1 1 49 49 LYS C C 13 174.214 0.050 . 1 . . . A 48 LYS C . 19799 1 616 . 1 1 49 49 LYS CA C 13 57.313 0.050 . 1 . . . A 48 LYS CA . 19799 1 617 . 1 1 49 49 LYS CB C 13 35.472 0.050 . 1 . . . A 48 LYS CB . 19799 1 618 . 1 1 49 49 LYS CG C 13 25.045 0.050 . 1 . . . A 48 LYS CG . 19799 1 619 . 1 1 49 49 LYS CD C 13 29.364 0.050 . 1 . . . A 48 LYS CD . 19799 1 620 . 1 1 49 49 LYS CE C 13 42.202 0.050 . 1 . . . A 48 LYS CE . 19799 1 621 . 1 1 49 49 LYS N N 15 118.041 0.050 . 1 . . . A 48 LYS N . 19799 1 622 . 1 1 50 50 LYS H H 1 7.204 0.005 . 1 . . . A 49 LYS H . 19799 1 623 . 1 1 50 50 LYS HA H 1 4.183 0.005 . 1 . . . A 49 LYS HA . 19799 1 624 . 1 1 50 50 LYS HB2 H 1 0.497 0.005 . 2 . . . A 49 LYS HB2 . 19799 1 625 . 1 1 50 50 LYS HB3 H 1 1.083 0.005 . 2 . . . A 49 LYS HB3 . 19799 1 626 . 1 1 50 50 LYS HG2 H 1 0.380 0.005 . 2 . . . A 49 LYS HG2 . 19799 1 627 . 1 1 50 50 LYS HG3 H 1 0.601 0.005 . 2 . . . A 49 LYS HG3 . 19799 1 628 . 1 1 50 50 LYS HD2 H 1 0.977 0.005 . 1 . . . A 49 LYS HD2 . 19799 1 629 . 1 1 50 50 LYS HD3 H 1 0.977 0.005 . 1 . . . A 49 LYS HD3 . 19799 1 630 . 1 1 50 50 LYS HE2 H 1 2.337 0.005 . 2 . . . A 49 LYS HE2 . 19799 1 631 . 1 1 50 50 LYS HE3 H 1 2.498 0.005 . 2 . . . A 49 LYS HE3 . 19799 1 632 . 1 1 50 50 LYS C C 13 176.704 0.050 . 1 . . . A 49 LYS C . 19799 1 633 . 1 1 50 50 LYS CA C 13 54.753 0.050 . 1 . . . A 49 LYS CA . 19799 1 634 . 1 1 50 50 LYS CB C 13 33.181 0.050 . 1 . . . A 49 LYS CB . 19799 1 635 . 1 1 50 50 LYS CG C 13 24.264 0.050 . 1 . . . A 49 LYS CG . 19799 1 636 . 1 1 50 50 LYS CD C 13 28.870 0.050 . 1 . . . A 49 LYS CD . 19799 1 637 . 1 1 50 50 LYS CE C 13 41.738 0.050 . 1 . . . A 49 LYS CE . 19799 1 638 . 1 1 50 50 LYS N N 15 124.877 0.050 . 1 . . . A 49 LYS N . 19799 1 639 . 1 1 51 51 GLY H H 1 8.363 0.005 . 1 . . . A 50 GLY H . 19799 1 640 . 1 1 51 51 GLY HA2 H 1 3.627 0.005 . 2 . . . A 50 GLY HA2 . 19799 1 641 . 1 1 51 51 GLY HA3 H 1 3.940 0.005 . 2 . . . A 50 GLY HA3 . 19799 1 642 . 1 1 51 51 GLY C C 13 173.665 0.050 . 1 . . . A 50 GLY C . 19799 1 643 . 1 1 51 51 GLY CA C 13 45.138 0.050 . 1 . . . A 50 GLY CA . 19799 1 644 . 1 1 51 51 GLY N N 15 112.262 0.050 . 1 . . . A 50 GLY N . 19799 1 645 . 1 1 52 52 SER H H 1 8.248 0.005 . 1 . . . A 51 SER H . 19799 1 646 . 1 1 52 52 SER HA H 1 4.402 0.005 . 1 . . . A 51 SER HA . 19799 1 647 . 1 1 52 52 SER HB2 H 1 3.701 0.005 . 2 . . . A 51 SER HB2 . 19799 1 648 . 1 1 52 52 SER HB3 H 1 3.739 0.005 . 2 . . . A 51 SER HB3 . 19799 1 649 . 1 1 52 52 SER C C 13 174.272 0.050 . 1 . . . A 51 SER C . 19799 1 650 . 1 1 52 52 SER CA C 13 57.898 0.050 . 1 . . . A 51 SER CA . 19799 1 651 . 1 1 52 52 SER CB C 13 64.175 0.050 . 1 . . . A 51 SER CB . 19799 1 652 . 1 1 52 52 SER N N 15 115.215 0.050 . 1 . . . A 51 SER N . 19799 1 stop_ save_