data_16177 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16177 _Entry.Title ; Backbone and sidechain chemical shift assignments for E73 from SSV-RH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-02-18 _Entry.Accession_date 2009-02-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Casey Schlenker . J. . 16177 2 Smita Menon . K. . 16177 3 'C. Martin' Lawrence . . . 16177 4 Valerie Copie . . . 16177 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16177 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 227 16177 '15N chemical shifts' 69 16177 '1H chemical shifts' 464 16177 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2009-07-22 2009-02-18 update BMRB 'add related entry loop' 16177 2 . . 2009-11-13 2009-02-18 update BMRB 'complete entry citation' 16177 1 . . 2009-08-10 2009-02-18 original author 'original release' 16177 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17069 'Backbone dynamics of E73 from SSV-RH' 16177 stop_ save_ ############### # Citations # ############### save_E73_citations _Citation.Sf_category citations _Citation.Sf_framecode E73_citations _Citation.Entry_ID 16177 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19888695 _Citation.Full_citation . _Citation.Title '(1)H, (13)C, (15)N backbone and side chain NMR resonance assignments for E73 from Sulfolobus spindle-shaped virus ragged hills, a hyperthermophilic crenarchaeal virus from Yellowstone National Park.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 3 _Citation.Journal_issue 2 _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 219 _Citation.Page_last 222 _Citation.Year 2009 _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 Casey Schlenker . . . 16177 1 2 Smita Menon . . . 16177 1 3 'C. Martin' Lawrence . . . 16177 1 4 Valerie Copie . . . 16177 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Archaea 16177 1 'Sulfolobus Spindle Virus' 16177 1 'Sulfolobus sulfataricus' 16177 1 Thermophilic 16177 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16177 _Assembly.ID 1 _Assembly.Name 'E73 Homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 19150 _Assembly.Enzyme_commission_number . _Assembly.Details 'E73 is a non-covalently assembled homodimer.' _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 'E73, chain 1' 1 $E73 A . yes native no no . . . 16177 1 2 'E73, chain 2' 1 $E73 B . yes native no no . . . 16177 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_E73 _Entity.Sf_category entity _Entity.Sf_framecode E73 _Entity.Entry_ID 16177 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name E73 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MHHHHHHMVESKKIAKKKTT LAFDEDVYHTLKLVSVYLNR DMTEIIEEAVVMWLIQNKEK LPNELKPKIDEISKRFFPAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-7 are a six His tag and Met residue added during cloning to assist with purification. Sequence numbering for the purpose of assignment begins with the second Met residue. ; _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 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9578.2 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'This Molecule exists as a homodimer under NMR conditions.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17069 . E73 . . . . . 100.00 80 100.00 100.00 4.40e-49 . . . . 16177 1 2 no BMRB 18132 . ORF_E73 . . . . . 91.25 73 100.00 100.00 2.53e-43 . . . . 16177 1 3 no PDB 4AAI . "Thermostable Protein From Hyperthermophilic Virus Ssv-rh" . . . . . 88.75 73 100.00 100.00 7.28e-42 . . . . 16177 1 4 no GB AAR27912 . "ORF E73 [Sulfolobus virus Ragged Hills]" . . . . . 91.25 73 100.00 100.00 2.53e-43 . . . . 16177 1 5 no REF NP_963940 . "ORF E73 [Sulfolobus virus Ragged Hills]" . . . . . 91.25 73 100.00 100.00 2.53e-43 . . . . 16177 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 -6 MET . 16177 1 2 -5 HIS . 16177 1 3 -4 HIS . 16177 1 4 -3 HIS . 16177 1 5 -2 HIS . 16177 1 6 -1 HIS . 16177 1 7 0 HIS . 16177 1 8 1 MET . 16177 1 9 2 VAL . 16177 1 10 3 GLU . 16177 1 11 4 SER . 16177 1 12 5 LYS . 16177 1 13 6 LYS . 16177 1 14 7 ILE . 16177 1 15 8 ALA . 16177 1 16 9 LYS . 16177 1 17 10 LYS . 16177 1 18 11 LYS . 16177 1 19 12 THR . 16177 1 20 13 THR . 16177 1 21 14 LEU . 16177 1 22 15 ALA . 16177 1 23 16 PHE . 16177 1 24 17 ASP . 16177 1 25 18 GLU . 16177 1 26 19 ASP . 16177 1 27 20 VAL . 16177 1 28 21 TYR . 16177 1 29 22 HIS . 16177 1 30 23 THR . 16177 1 31 24 LEU . 16177 1 32 25 LYS . 16177 1 33 26 LEU . 16177 1 34 27 VAL . 16177 1 35 28 SER . 16177 1 36 29 VAL . 16177 1 37 30 TYR . 16177 1 38 31 LEU . 16177 1 39 32 ASN . 16177 1 40 33 ARG . 16177 1 41 34 ASP . 16177 1 42 35 MET . 16177 1 43 36 THR . 16177 1 44 37 GLU . 16177 1 45 38 ILE . 16177 1 46 39 ILE . 16177 1 47 40 GLU . 16177 1 48 41 GLU . 16177 1 49 42 ALA . 16177 1 50 43 VAL . 16177 1 51 44 VAL . 16177 1 52 45 MET . 16177 1 53 46 TRP . 16177 1 54 47 LEU . 16177 1 55 48 ILE . 16177 1 56 49 GLN . 16177 1 57 50 ASN . 16177 1 58 51 LYS . 16177 1 59 52 GLU . 16177 1 60 53 LYS . 16177 1 61 54 LEU . 16177 1 62 55 PRO . 16177 1 63 56 ASN . 16177 1 64 57 GLU . 16177 1 65 58 LEU . 16177 1 66 59 LYS . 16177 1 67 60 PRO . 16177 1 68 61 LYS . 16177 1 69 62 ILE . 16177 1 70 63 ASP . 16177 1 71 64 GLU . 16177 1 72 65 ILE . 16177 1 73 66 SER . 16177 1 74 67 LYS . 16177 1 75 68 ARG . 16177 1 76 69 PHE . 16177 1 77 70 PHE . 16177 1 78 71 PRO . 16177 1 79 72 ALA . 16177 1 80 73 LYS . 16177 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 16177 1 . HIS 2 2 16177 1 . HIS 3 3 16177 1 . HIS 4 4 16177 1 . HIS 5 5 16177 1 . HIS 6 6 16177 1 . HIS 7 7 16177 1 . MET 8 8 16177 1 . VAL 9 9 16177 1 . GLU 10 10 16177 1 . SER 11 11 16177 1 . LYS 12 12 16177 1 . LYS 13 13 16177 1 . ILE 14 14 16177 1 . ALA 15 15 16177 1 . LYS 16 16 16177 1 . LYS 17 17 16177 1 . LYS 18 18 16177 1 . THR 19 19 16177 1 . THR 20 20 16177 1 . LEU 21 21 16177 1 . ALA 22 22 16177 1 . PHE 23 23 16177 1 . ASP 24 24 16177 1 . GLU 25 25 16177 1 . ASP 26 26 16177 1 . VAL 27 27 16177 1 . TYR 28 28 16177 1 . HIS 29 29 16177 1 . THR 30 30 16177 1 . LEU 31 31 16177 1 . LYS 32 32 16177 1 . LEU 33 33 16177 1 . VAL 34 34 16177 1 . SER 35 35 16177 1 . VAL 36 36 16177 1 . TYR 37 37 16177 1 . LEU 38 38 16177 1 . ASN 39 39 16177 1 . ARG 40 40 16177 1 . ASP 41 41 16177 1 . MET 42 42 16177 1 . THR 43 43 16177 1 . GLU 44 44 16177 1 . ILE 45 45 16177 1 . ILE 46 46 16177 1 . GLU 47 47 16177 1 . GLU 48 48 16177 1 . ALA 49 49 16177 1 . VAL 50 50 16177 1 . VAL 51 51 16177 1 . MET 52 52 16177 1 . TRP 53 53 16177 1 . LEU 54 54 16177 1 . ILE 55 55 16177 1 . GLN 56 56 16177 1 . ASN 57 57 16177 1 . LYS 58 58 16177 1 . GLU 59 59 16177 1 . LYS 60 60 16177 1 . LEU 61 61 16177 1 . PRO 62 62 16177 1 . ASN 63 63 16177 1 . GLU 64 64 16177 1 . LEU 65 65 16177 1 . LYS 66 66 16177 1 . PRO 67 67 16177 1 . LYS 68 68 16177 1 . ILE 69 69 16177 1 . ASP 70 70 16177 1 . GLU 71 71 16177 1 . ILE 72 72 16177 1 . SER 73 73 16177 1 . LYS 74 74 16177 1 . ARG 75 75 16177 1 . PHE 76 76 16177 1 . PHE 77 77 16177 1 . PRO 78 78 16177 1 . ALA 79 79 16177 1 . LYS 80 80 16177 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 16177 _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 $E73 . 256994 virus . 'Sulfolobus spindle-shaped Virus' 'Sulfolobus spindle Virus' . . Virus . . 'Sulfolobus spindle-shaped Virus' 'Ragged Hills' . . . . . . . . . . . . . . . E73 . . . . 16177 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 16177 _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 $E73 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET14 . . . . . . 16177 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_E73_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode E73_sample_1 _Sample.Entry_ID 16177 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM KPO4, pH 5.0, 10% D20, 1 mM PMSF, 0.01% Na Azide,' _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 E73 '[U-100% 13C; U-100% 15N]' . . 1 $E73 . . 15 . . mM . . . . 16177 1 2 PMSF 'natural abundance' . . . . . . 1 . . mM . . . . 16177 1 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 16177 1 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16177 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16177 1 6 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16177 1 stop_ save_ ####################### # Sample conditions # ####################### save_E73_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode E73_sample_conditions_1 _Sample_condition_list.Entry_ID 16177 _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' 0.05 . M 16177 1 pH 5.0 . pH 16177 1 pressure 1 . atm 16177 1 temperature 312 . K 16177 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16177 _Software.ID 1 _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' ; Bruker BioSpin Corporation 15 Fortune Drive Billerica, MA 01821-3991 ; http://www.bruker-biospin.com/home.html 16177 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16177 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16177 _Software.ID 2 _Software.Name NMRPipe _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' ; Frank Delaglio, Ph.D. Software Science Consultant 13840 Grey Colt Drive North Potomac MD 20878 USA ; http://www.nmrscience.com/nmrpipe.html 16177 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16177 2 stop_ save_ save_CSI _Software.Sf_category software _Software.Sf_framecode CSI _Software.Entry_ID 16177 _Software.ID 3 _Software.Name CSI _Software.Version 2.0 _Software.Details 'CSI is used to infer secondary structural elements from chemical shifts' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Wishart, D.S. and B.D. Sykes' 'University of Alberta' http://www.bionmr.ualberta.ca/bds/software/csi/latest/csi.html 16177 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Secondary Structure Information' 16177 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16177 _Software.ID 4 _Software.Name SPARKY _Software.Version 3.115 _Software.Details 'Sparky is used for NMR chemical shift assignment.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T. D. Goddard and D. G. Kneller' 'University of California, San Francisco' http://www.cgl.ucsf.edu/home/sparky/ 16177 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16177 4 'data analysis' 16177 4 'peak picking' 16177 4 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 16177 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _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 16177 _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 . . . 16177 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 16177 _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 $E73_sample_1 isotropic . . 1 $E73_sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16177 1 2 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $E73_sample_1 isotropic . . 1 $E73_sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16177 1 3 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $E73_sample_1 isotropic . . 1 $E73_sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16177 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $E73_sample_1 isotropic . . 1 $E73_sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16177 1 5 '3D HNCA' no . . . . . . . . . . 1 $E73_sample_1 isotropic . . 1 $E73_sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16177 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $E73_sample_1 isotropic . . 1 $E73_sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16177 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $E73_sample_1 isotropic . . 1 $E73_sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16177 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $E73_sample_1 isotropic . . 1 $E73_sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16177 1 9 '3D HNCACB' no . . . . . . . . . . 1 $E73_sample_1 isotropic . . 1 $E73_sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16177 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 16177 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'All chemical shifts were referenced to DSS' 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 external indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 16177 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 16177 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 16177 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_E73_CS_Assignment _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode E73_CS_Assignment _Assigned_chem_shift_list.Entry_ID 16177 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $E73_sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16177 1 2 '3D HCCH-TOCSY' . . . 16177 1 3 '3D HBHA(CO)NH' . . . 16177 1 4 '2D 1H-13C HSQC' . . . 16177 1 5 '3D HNCA' . . . 16177 1 6 '3D H(CCO)NH' . . . 16177 1 7 '3D C(CO)NH' . . . 16177 1 8 '3D CBCA(CO)NH' . . . 16177 1 9 '3D HNCACB' . . . 16177 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 8 8 MET HA H 1 4.343 0.013 . . 6 . . . 1 M HA . 16177 1 2 . 1 1 8 8 MET HB2 H 1 1.900 0.008 . . 4 . . . 1 M HB2 . 16177 1 3 . 1 1 8 8 MET HG2 H 1 2.364 0.016 . . 3 . . . 1 M HG2 . 16177 1 4 . 1 1 8 8 MET CA C 13 55.976 0.084 . . 7 . . . 1 M CA . 16177 1 5 . 1 1 8 8 MET CB C 13 33.446 0.064 . . 4 . . . 1 M CB . 16177 1 6 . 1 1 8 8 MET CG C 13 32.504 0.3 . . 1 . . . 1 M CG . 16177 1 7 . 1 1 9 9 VAL H H 1 8.021 0.014 . . 20 . . . 2 V H . 16177 1 8 . 1 1 9 9 VAL HA H 1 3.975 0.009 . . 12 . . . 2 V HA . 16177 1 9 . 1 1 9 9 VAL HB H 1 1.938 0.007 . . 9 . . . 2 V HB . 16177 1 10 . 1 1 9 9 VAL HG11 H 1 0.803 0.009 . . 12 . . . 2 V HG11 . 16177 1 11 . 1 1 9 9 VAL HG12 H 1 0.803 0.009 . . 12 . . . 2 V HG11 . 16177 1 12 . 1 1 9 9 VAL HG13 H 1 0.803 0.009 . . 12 . . . 2 V HG11 . 16177 1 13 . 1 1 9 9 VAL CA C 13 62.802 0.102 . . 10 . . . 2 V CA . 16177 1 14 . 1 1 9 9 VAL CB C 13 33.192 0.076 . . 6 . . . 2 V CB . 16177 1 15 . 1 1 9 9 VAL CG1 C 13 21.239 0.072 . . 4 . . . 2 V CG1 . 16177 1 16 . 1 1 9 9 VAL CG2 C 13 21.351 0.034 . . 2 . . . 2 V CG2 . 16177 1 17 . 1 1 9 9 VAL N N 15 121.358 0.127 . . 20 . . . 2 V N . 16177 1 18 . 1 1 10 10 GLU H H 1 8.353 0.006 . . 18 . . . 3 E H . 16177 1 19 . 1 1 10 10 GLU HA H 1 4.195 0.016 . . 4 . . . 3 E HA . 16177 1 20 . 1 1 10 10 GLU HB2 H 1 1.888 0.012 . . 4 . . . 3 E HB2 . 16177 1 21 . 1 1 10 10 GLU HG2 H 1 2.132 0.005 . . 7 . . . 3 E HG2 . 16177 1 22 . 1 1 10 10 GLU CA C 13 56.968 0.063 . . 6 . . . 3 E CA . 16177 1 23 . 1 1 10 10 GLU CB C 13 30.819 0.106 . . 5 . . . 3 E CB . 16177 1 24 . 1 1 10 10 GLU CG C 13 36.677 0.029 . . 5 . . . 3 E CG . 16177 1 25 . 1 1 10 10 GLU N N 15 124.728 0.114 . . 18 . . . 3 E N . 16177 1 26 . 1 1 11 11 SER H H 1 8.189 0.009 . . 13 . . . 4 S H . 16177 1 27 . 1 1 11 11 SER HA H 1 4.284 0.007 . . 7 . . . 4 S HA . 16177 1 28 . 1 1 11 11 SER HB2 H 1 3.741 0.005 . . 4 . . . 4 S HB2 . 16177 1 29 . 1 1 11 11 SER HB3 H 1 3.742 0.01 . . 1 . . . 4 S HB3 . 16177 1 30 . 1 1 11 11 SER CA C 13 58.859 0.101 . . 8 . . . 4 S CA . 16177 1 31 . 1 1 11 11 SER CB C 13 64.084 0.337 . . 5 . . . 4 S CB . 16177 1 32 . 1 1 11 11 SER N N 15 117.206 0.056 . . 13 . . . 4 S N . 16177 1 33 . 1 1 12 12 LYS H H 1 8.119 0.006 . . 15 . . . 5 K H . 16177 1 34 . 1 1 12 12 LYS HA H 1 3.986 0.01 . . 1 . . . 5 K HA . 16177 1 35 . 1 1 12 12 LYS HB2 H 1 1.679 0.004 . . 3 . . . 5 K HB2 . 16177 1 36 . 1 1 12 12 LYS HD2 H 1 1.579 0.01 . . 1 . . . 5 K HD2 . 16177 1 37 . 1 1 12 12 LYS HG2 H 1 1.307 0.01 . . 1 . . . 5 K HG2 . 16177 1 38 . 1 1 12 12 LYS CA C 13 56.674 0.3 . . 1 . . . 5 K CA . 16177 1 39 . 1 1 12 12 LYS CB C 13 33.415 0.3 . . 1 . . . 5 K CB . 16177 1 40 . 1 1 12 12 LYS CD C 13 29.567 0.094 . . 2 . . . 5 K CD . 16177 1 41 . 1 1 12 12 LYS CE C 13 42.519 0.3 . . 1 . . . 5 K CE . 16177 1 42 . 1 1 12 12 LYS CG C 13 25.121 0.3 . . 1 . . . 5 K CG . 16177 1 43 . 1 1 12 12 LYS N N 15 122.777 0.086 . . 15 . . . 5 K N . 16177 1 44 . 1 1 13 13 LYS H H 1 8.111 0.007 . . 11 . . . 6 K H . 16177 1 45 . 1 1 13 13 LYS HA H 1 4.212 0.009 . . 7 . . . 6 K HA . 16177 1 46 . 1 1 13 13 LYS HB2 H 1 1.652 0.002 . . 2 . . . 6 K HB2 . 16177 1 47 . 1 1 13 13 LYS HB3 H 1 1.830 0.01 . . 1 . . . 6 K HB3 . 16177 1 48 . 1 1 13 13 LYS HD2 H 1 1.724 0.002 . . 2 . . . 6 K HD2 . 16177 1 49 . 1 1 13 13 LYS HD3 H 1 1.624 0.005 . . 2 . . . 6 K HD3 . 16177 1 50 . 1 1 13 13 LYS HE2 H 1 2.863 0.008 . . 11 . . . 6 K HE2 . 16177 1 51 . 1 1 13 13 LYS HG2 H 1 1.567 0.011 . . 4 . . . 6 K HG2 . 16177 1 52 . 1 1 13 13 LYS HG3 H 1 1.306 0.007 . . 4 . . . 6 K HG3 . 16177 1 53 . 1 1 13 13 LYS CA C 13 56.531 0.050 . . 6 . . . 6 K CA . 16177 1 54 . 1 1 13 13 LYS CB C 13 33.430 0.082 . . 3 . . . 6 K CB . 16177 1 55 . 1 1 13 13 LYS CD C 13 29.357 0.007 . . 2 . . . 6 K CD . 16177 1 56 . 1 1 13 13 LYS CE C 13 42.954 0.420 . . 8 . . . 6 K CE . 16177 1 57 . 1 1 13 13 LYS CG C 13 25.166 0.030 . . 2 . . . 6 K CG . 16177 1 58 . 1 1 13 13 LYS N N 15 122.547 0.083 . . 11 . . . 6 K N . 16177 1 59 . 1 1 14 14 ILE H H 1 7.975 0.004 . . 21 . . . 7 I H . 16177 1 60 . 1 1 14 14 ILE HA H 1 4.043 0.008 . . 17 . . . 7 I HA . 16177 1 61 . 1 1 14 14 ILE HB H 1 1.704 0.005 . . 16 . . . 7 I HB . 16177 1 62 . 1 1 14 14 ILE HD11 H 1 0.224 0.01 . . 1 . . . 7 I HD11 . 16177 1 63 . 1 1 14 14 ILE HD12 H 1 0.727 0.008 . . 16 . . . 7 I HD12 . 16177 1 64 . 1 1 14 14 ILE HD13 H 1 0.727 0.008 . . 16 . . . 7 I HD12 . 16177 1 65 . 1 1 14 14 ILE HG12 H 1 1.386 0.009 . . 5 . . . 7 I HG12 . 16177 1 66 . 1 1 14 14 ILE HG13 H 1 1.122 0.007 . . 8 . . . 7 I HG13 . 16177 1 67 . 1 1 14 14 ILE HG21 H 1 0.933 0.008 . . 9 . . . 7 I HG21 . 16177 1 68 . 1 1 14 14 ILE HG22 H 1 0.933 0.008 . . 9 . . . 7 I HG21 . 16177 1 69 . 1 1 14 14 ILE HG23 H 1 0.933 0.008 . . 9 . . . 7 I HG21 . 16177 1 70 . 1 1 14 14 ILE CA C 13 61.045 0.165 . . 14 . . . 7 I CA . 16177 1 71 . 1 1 14 14 ILE CB C 13 39.221 0.154 . . 13 . . . 7 I CB . 16177 1 72 . 1 1 14 14 ILE CD1 C 13 12.913 0.056 . . 12 . . . 7 I CD1 . 16177 1 73 . 1 1 14 14 ILE CG2 C 13 18.148 0.081 . . 6 . . . 7 I CG2 . 16177 1 74 . 1 1 14 14 ILE N N 15 123.836 0.062 . . 21 . . . 7 I N . 16177 1 75 . 1 1 15 15 ALA H H 1 8.442 0.006 . . 22 . . . 8 A H . 16177 1 76 . 1 1 15 15 ALA HA H 1 4.264 0.007 . . 10 . . . 8 A HA . 16177 1 77 . 1 1 15 15 ALA HB1 H 1 1.367 0.004 . . 2 . . . 8 A HB1 . 16177 1 78 . 1 1 15 15 ALA HB2 H 1 1.299 0.008 . . 13 . . . 8 A HB2 . 16177 1 79 . 1 1 15 15 ALA HB3 H 1 1.299 0.008 . . 13 . . . 8 A HB2 . 16177 1 80 . 1 1 15 15 ALA CA C 13 52.668 0.226 . . 8 . . . 8 A CA . 16177 1 81 . 1 1 15 15 ALA CB C 13 20.027 0.102 . . 12 . . . 8 A CB . 16177 1 82 . 1 1 15 15 ALA N N 15 130.325 0.085 . . 22 . . . 8 A N . 16177 1 83 . 1 1 16 16 LYS H H 1 8.068 0.013 . . 16 . . . 9 K H . 16177 1 84 . 1 1 16 16 LYS HA H 1 4.779 0.022 . . 19 . . . 9 K HA . 16177 1 85 . 1 1 16 16 LYS HB2 H 1 1.235 0.009 . . 5 . . . 9 K HB2 . 16177 1 86 . 1 1 16 16 LYS HB3 H 1 1.560 0.010 . . 10 . . . 9 K HB3 . 16177 1 87 . 1 1 16 16 LYS HD2 H 1 1.458 0.020 . . 9 . . . 9 K HD2 . 16177 1 88 . 1 1 16 16 LYS HE2 H 1 2.778 0.010 . . 7 . . . 9 K HE2 . 16177 1 89 . 1 1 16 16 LYS HG2 H 1 1.295 0.005 . . 10 . . . 9 K HG2 . 16177 1 90 . 1 1 16 16 LYS HG3 H 1 1.059 0.014 . . 9 . . . 9 K HG3 . 16177 1 91 . 1 1 16 16 LYS CA C 13 54.572 0.073 . . 16 . . . 9 K CA . 16177 1 92 . 1 1 16 16 LYS CB C 13 35.552 0.140 . . 12 . . . 9 K CB . 16177 1 93 . 1 1 16 16 LYS CD C 13 29.479 0.154 . . 8 . . . 9 K CD . 16177 1 94 . 1 1 16 16 LYS CE C 13 42.791 0.3 . . 1 . . . 9 K CE . 16177 1 95 . 1 1 16 16 LYS CG C 13 25.021 0.116 . . 10 . . . 9 K CG . 16177 1 96 . 1 1 16 16 LYS N N 15 117.661 0.042 . . 16 . . . 9 K N . 16177 1 97 . 1 1 17 17 LYS H H 1 9.150 0.005 . . 25 . . . 10 K H . 16177 1 98 . 1 1 17 17 LYS HA H 1 4.327 0.014 . . 17 . . . 10 K HA . 16177 1 99 . 1 1 17 17 LYS HB2 H 1 1.173 0.004 . . 16 . . . 10 K HB2 . 16177 1 100 . 1 1 17 17 LYS HB3 H 1 1.289 0.002 . . 4 . . . 10 K HB3 . 16177 1 101 . 1 1 17 17 LYS HD2 H 1 1.279 0.002 . . 4 . . . 10 K HD2 . 16177 1 102 . 1 1 17 17 LYS HD3 H 1 1.165 0.004 . . 6 . . . 10 K HD3 . 16177 1 103 . 1 1 17 17 LYS HE2 H 1 2.587 0.009 . . 9 . . . 10 K HE2 . 16177 1 104 . 1 1 17 17 LYS HE3 H 1 2.467 0.01 . . 1 . . . 10 K HE3 . 16177 1 105 . 1 1 17 17 LYS HG2 H 1 0.595 0.010 . . 8 . . . 10 K HG2 . 16177 1 106 . 1 1 17 17 LYS HG3 H 1 0.842 0.006 . . 5 . . . 10 K HG3 . 16177 1 107 . 1 1 17 17 LYS CA C 13 54.457 0.173 . . 11 . . . 10 K CA . 16177 1 108 . 1 1 17 17 LYS CB C 13 34.941 0.096 . . 17 . . . 10 K CB . 16177 1 109 . 1 1 17 17 LYS CD C 13 28.606 0.092 . . 10 . . . 10 K CD . 16177 1 110 . 1 1 17 17 LYS CE C 13 42.348 0.151 . . 3 . . . 10 K CE . 16177 1 111 . 1 1 17 17 LYS CG C 13 24.337 0.065 . . 4 . . . 10 K CG . 16177 1 112 . 1 1 17 17 LYS N N 15 123.396 0.059 . . 24 . . . 10 K N . 16177 1 113 . 1 1 18 18 LYS H H 1 8.381 0.015 . . 22 . . . 11 K H . 16177 1 114 . 1 1 18 18 LYS HA H 1 4.771 0.015 . . 16 . . . 11 K HA . 16177 1 115 . 1 1 18 18 LYS HB2 H 1 1.535 0.007 . . 9 . . . 11 K HB2 . 16177 1 116 . 1 1 18 18 LYS HB3 H 1 1.454 0.006 . . 9 . . . 11 K HB3 . 16177 1 117 . 1 1 18 18 LYS HD2 H 1 1.238 0.001 . . 2 . . . 11 K HD2 . 16177 1 118 . 1 1 18 18 LYS HD3 H 1 1.261 0.003 . . 8 . . . 11 K HD3 . 16177 1 119 . 1 1 18 18 LYS HE2 H 1 2.764 0.007 . . 8 . . . 11 K HE2 . 16177 1 120 . 1 1 18 18 LYS HG2 H 1 1.091 0.004 . . 8 . . . 11 K HG2 . 16177 1 121 . 1 1 18 18 LYS CA C 13 56.473 0.078 . . 11 . . . 11 K CA . 16177 1 122 . 1 1 18 18 LYS CB C 13 33.807 0.089 . . 13 . . . 11 K CB . 16177 1 123 . 1 1 18 18 LYS CD C 13 29.303 0.227 . . 6 . . . 11 K CD . 16177 1 124 . 1 1 18 18 LYS CE C 13 42.319 0.060 . . 3 . . . 11 K CE . 16177 1 125 . 1 1 18 18 LYS CG C 13 25.675 0.022 . . 6 . . . 11 K CG . 16177 1 126 . 1 1 18 18 LYS N N 15 125.807 0.180 . . 22 . . . 11 K N . 16177 1 127 . 1 1 19 19 THR H H 1 8.716 0.022 . . 24 . . . 12 T H . 16177 1 128 . 1 1 19 19 THR HA H 1 4.491 0.010 . . 12 . . . 12 T HA . 16177 1 129 . 1 1 19 19 THR HB H 1 3.760 0.006 . . 11 . . . 12 T HB . 16177 1 130 . 1 1 19 19 THR HG21 H 1 0.976 0.007 . . 2 . . . 12 T HG . 16177 1 131 . 1 1 19 19 THR HG22 H 1 0.976 0.007 . . 2 . . . 12 T HG . 16177 1 132 . 1 1 19 19 THR HG23 H 1 0.976 0.007 . . 2 . . . 12 T HG . 16177 1 133 . 1 1 19 19 THR CA C 13 61.408 0.135 . . 7 . . . 12 T CA . 16177 1 134 . 1 1 19 19 THR CB C 13 70.848 0.253 . . 7 . . . 12 T CB . 16177 1 135 . 1 1 19 19 THR N N 15 119.245 0.182 . . 24 . . . 12 T N . 16177 1 136 . 1 1 20 20 THR H H 1 8.187 0.009 . . 16 . . . 13 T H . 16177 1 137 . 1 1 20 20 THR HA H 1 4.912 0.012 . . 7 . . . 13 T HA . 16177 1 138 . 1 1 20 20 THR HB H 1 3.784 0.012 . . 13 . . . 13 T HB . 16177 1 139 . 1 1 20 20 THR HG21 H 1 0.937 0.015 . . 9 . . . 13 T HG21 . 16177 1 140 . 1 1 20 20 THR HG22 H 1 0.937 0.015 . . 9 . . . 13 T HG21 . 16177 1 141 . 1 1 20 20 THR HG23 H 1 0.937 0.015 . . 9 . . . 13 T HG21 . 16177 1 142 . 1 1 20 20 THR CA C 13 62.590 0.107 . . 5 . . . 13 T CA . 16177 1 143 . 1 1 20 20 THR CB C 13 70.610 0.146 . . 8 . . . 13 T CB . 16177 1 144 . 1 1 20 20 THR CG2 C 13 22.172 0.089 . . 2 . . . 13 T CG2 . 16177 1 145 . 1 1 20 20 THR N N 15 122.630 0.142 . . 15 . . . 13 T N . 16177 1 146 . 1 1 21 21 LEU H H 1 8.707 0.005 . . 21 . . . 14 L H . 16177 1 147 . 1 1 21 21 LEU HA H 1 4.429 0.007 . . 14 . . . 14 L HA . 16177 1 148 . 1 1 21 21 LEU HB2 H 1 1.230 0.009 . . 11 . . . 14 L HB2 . 16177 1 149 . 1 1 21 21 LEU HB3 H 1 1.284 0.010 . . 8 . . . 14 L HB3 . 16177 1 150 . 1 1 21 21 LEU HD11 H 1 0.731 0.01 . . 1 . . . 14 L HD11 . 16177 1 151 . 1 1 21 21 LEU HD12 H 1 0.731 0.01 . . 1 . . . 14 L HD11 . 16177 1 152 . 1 1 21 21 LEU HD13 H 1 0.731 0.01 . . 1 . . . 14 L HD11 . 16177 1 153 . 1 1 21 21 LEU HD21 H 1 0.667 0.007 . . 23 . . . 14 L HD21 . 16177 1 154 . 1 1 21 21 LEU HD22 H 1 0.667 0.007 . . 23 . . . 14 L HD21 . 16177 1 155 . 1 1 21 21 LEU HD23 H 1 0.667 0.007 . . 23 . . . 14 L HD21 . 16177 1 156 . 1 1 21 21 LEU HG H 1 1.389 0.003 . . 4 . . . 14 L HG . 16177 1 157 . 1 1 21 21 LEU CA C 13 53.835 0.158 . . 9 . . . 14 L CA . 16177 1 158 . 1 1 21 21 LEU CB C 13 45.299 0.186 . . 14 . . . 14 L CB . 16177 1 159 . 1 1 21 21 LEU CD1 C 13 24.946 0.048 . . 16 . . . 14 L CD1 . 16177 1 160 . 1 1 21 21 LEU CG C 13 27.505 0.222 . . 3 . . . 14 L CG . 16177 1 161 . 1 1 21 21 LEU N N 15 126.794 0.085 . . 20 . . . 14 L N . 16177 1 162 . 1 1 22 22 ALA H H 1 7.768 0.020 . . 14 . . . 15 A H . 16177 1 163 . 1 1 22 22 ALA HA H 1 4.834 0.014 . . 11 . . . 15 A HA . 16177 1 164 . 1 1 22 22 ALA HB1 H 1 0.980 0.008 . . 23 . . . 15 A HB1 . 16177 1 165 . 1 1 22 22 ALA HB2 H 1 0.980 0.008 . . 23 . . . 15 A HB1 . 16177 1 166 . 1 1 22 22 ALA HB3 H 1 0.980 0.008 . . 23 . . . 15 A HB1 . 16177 1 167 . 1 1 22 22 ALA CA C 13 50.828 0.051 . . 7 . . . 15 A CA . 16177 1 168 . 1 1 22 22 ALA CB C 13 20.869 0.143 . . 14 . . . 15 A CB . 16177 1 169 . 1 1 22 22 ALA N N 15 122.460 0.081 . . 14 . . . 15 A N . 16177 1 170 . 1 1 23 23 PHE H H 1 8.267 0.008 . . 12 . . . 16 F H . 16177 1 171 . 1 1 23 23 PHE HA H 1 4.835 0.01 . . 2 . . . 16 F HA . 16177 1 172 . 1 1 23 23 PHE HB2 H 1 3.202 0.003 . . 7 . . . 16 F HB2 . 16177 1 173 . 1 1 23 23 PHE HB3 H 1 2.639 0.008 . . 2 . . . 16 F HB3 . 16177 1 174 . 1 1 23 23 PHE CA C 13 55.964 0.054 . . 3 . . . 16 F CA . 16177 1 175 . 1 1 23 23 PHE CB C 13 44.260 0.155 . . 7 . . . 16 F CB . 16177 1 176 . 1 1 23 23 PHE N N 15 120.500 0.054 . . 12 . . . 16 F N . 16177 1 177 . 1 1 24 24 ASP H H 1 9.562 0.017 . . 10 . . . 17 D H . 16177 1 178 . 1 1 24 24 ASP HA H 1 4.568 0.018 . . 9 . . . 17 D HA . 16177 1 179 . 1 1 24 24 ASP HB2 H 1 2.791 0.01 . . 1 . . . 17 D HB2 . 16177 1 180 . 1 1 24 24 ASP HB3 H 1 2.581 0.006 . . 13 . . . 17 D HB3 . 16177 1 181 . 1 1 24 24 ASP CA C 13 56.474 0.057 . . 6 . . . 17 D CA . 16177 1 182 . 1 1 24 24 ASP CB C 13 42.236 0.131 . . 16 . . . 17 D CB . 16177 1 183 . 1 1 24 24 ASP N N 15 124.606 0.096 . . 10 . . . 17 D N . 16177 1 184 . 1 1 25 25 GLU H H 1 8.990 0.023 . . 24 . . . 18 E H . 16177 1 185 . 1 1 25 25 GLU HA H 1 3.742 0.015 . . 10 . . . 18 E HA . 16177 1 186 . 1 1 25 25 GLU HB2 H 1 1.901 0.014 . . 4 . . . 18 E HB2 . 16177 1 187 . 1 1 25 25 GLU HB3 H 1 1.835 0.008 . . 2 . . . 18 E HB3 . 16177 1 188 . 1 1 25 25 GLU HG2 H 1 2.221 0.009 . . 4 . . . 18 E HG2 . 16177 1 189 . 1 1 25 25 GLU HG3 H 1 2.120 0.01 . . 3 . . . 18 E HG3 . 16177 1 190 . 1 1 25 25 GLU CA C 13 60.959 0.204 . . 11 . . . 18 E CA . 16177 1 191 . 1 1 25 25 GLU CB C 13 30.287 0.139 . . 4 . . . 18 E CB . 16177 1 192 . 1 1 25 25 GLU CG C 13 36.589 0.084 . . 4 . . . 18 E CG . 16177 1 193 . 1 1 25 25 GLU N N 15 123.565 0.067 . . 24 . . . 18 E N . 16177 1 194 . 1 1 26 26 ASP H H 1 8.334 0.008 . . 23 . . . 19 D H . 16177 1 195 . 1 1 26 26 ASP HA H 1 4.527 0.011 . . 8 . . . 19 D HA . 16177 1 196 . 1 1 26 26 ASP HB2 H 1 2.694 0.008 . . 6 . . . 19 D HB2 . 16177 1 197 . 1 1 26 26 ASP HB3 H 1 2.372 0.020 . . 2 . . . 19 D HB3 . 16177 1 198 . 1 1 26 26 ASP CA C 13 56.926 0.113 . . 7 . . . 19 D CA . 16177 1 199 . 1 1 26 26 ASP CB C 13 39.231 0.085 . . 6 . . . 19 D CB . 16177 1 200 . 1 1 26 26 ASP N N 15 118.092 0.101 . . 21 . . . 19 D N . 16177 1 201 . 1 1 27 27 VAL H H 1 8.026 0.005 . . 25 . . . 20 V H . 16177 1 202 . 1 1 27 27 VAL HA H 1 3.275 0.004 . . 17 . . . 20 V HA . 16177 1 203 . 1 1 27 27 VAL HB H 1 2.301 0.001 . . 2 . . . 20 V HB . 16177 1 204 . 1 1 27 27 VAL HG11 H 1 0.947 0.006 . . 12 . . . 20 V HG11 . 16177 1 205 . 1 1 27 27 VAL HG12 H 1 0.947 0.006 . . 12 . . . 20 V HG11 . 16177 1 206 . 1 1 27 27 VAL HG13 H 1 0.947 0.006 . . 12 . . . 20 V HG11 . 16177 1 207 . 1 1 27 27 VAL HG21 H 1 0.653 0.006 . . 3 . . . 20 V HG21 . 16177 1 208 . 1 1 27 27 VAL HG22 H 1 0.653 0.006 . . 3 . . . 20 V HG21 . 16177 1 209 . 1 1 27 27 VAL HG23 H 1 0.653 0.006 . . 3 . . . 20 V HG21 . 16177 1 210 . 1 1 27 27 VAL CA C 13 67.607 0.170 . . 13 . . . 20 V CA . 16177 1 211 . 1 1 27 27 VAL CB C 13 32.260 0.073 . . 4 . . . 20 V CB . 16177 1 212 . 1 1 27 27 VAL CG1 C 13 23.800 0.101 . . 5 . . . 20 V CG1 . 16177 1 213 . 1 1 27 27 VAL N N 15 126.938 0.052 . . 22 . . . 20 V N . 16177 1 214 . 1 1 28 28 TYR H H 1 8.367 0.008 . . 24 . . . 21 Y H . 16177 1 215 . 1 1 28 28 TYR HA H 1 3.554 0.008 . . 12 . . . 21 Y HA . 16177 1 216 . 1 1 28 28 TYR HB2 H 1 2.965 0.003 . . 3 . . . 21 Y HB2 . 16177 1 217 . 1 1 28 28 TYR HB3 H 1 2.736 0.004 . . 9 . . . 21 Y HB3 . 16177 1 218 . 1 1 28 28 TYR CA C 13 63.011 0.166 . . 9 . . . 21 Y CA . 16177 1 219 . 1 1 28 28 TYR CB C 13 38.985 0.167 . . 7 . . . 21 Y CB . 16177 1 220 . 1 1 28 28 TYR N N 15 118.599 0.076 . . 22 . . . 21 Y N . 16177 1 221 . 1 1 29 29 HIS H H 1 8.851 0.040 . . 21 . . . 22 H H . 16177 1 222 . 1 1 29 29 HIS HA H 1 4.050 0.011 . . 13 . . . 22 H HA . 16177 1 223 . 1 1 29 29 HIS HB2 H 1 3.369 0.028 . . 2 . . . 22 H HB2 . 16177 1 224 . 1 1 29 29 HIS HB3 H 1 3.189 0.029 . . 7 . . . 22 H HB3 . 16177 1 225 . 1 1 29 29 HIS CA C 13 60.312 0.142 . . 9 . . . 22 H CA . 16177 1 226 . 1 1 29 29 HIS CB C 13 30.311 0.094 . . 4 . . . 22 H CB . 16177 1 227 . 1 1 29 29 HIS N N 15 116.358 0.090 . . 20 . . . 22 H N . 16177 1 228 . 1 1 30 30 THR H H 1 7.870 0.006 . . 21 . . . 23 T H . 16177 1 229 . 1 1 30 30 THR HA H 1 4.125 0.007 . . 7 . . . 23 T HA . 16177 1 230 . 1 1 30 30 THR HB H 1 3.649 0.027 . . 4 . . . 23 T HB . 16177 1 231 . 1 1 30 30 THR CA C 13 68.442 0.121 . . 9 . . . 23 T CA . 16177 1 232 . 1 1 30 30 THR CG2 C 13 22.108 0.3 . . 1 . . . 23 T CG2 . 16177 1 233 . 1 1 30 30 THR N N 15 115.251 0.093 . . 20 . . . 23 T N . 16177 1 234 . 1 1 31 31 LEU H H 1 8.260 0.020 . . 15 . . . 24 L H . 16177 1 235 . 1 1 31 31 LEU HA H 1 3.734 0.009 . . 20 . . . 24 L HA . 16177 1 236 . 1 1 31 31 LEU HB2 H 1 1.384 0.005 . . 6 . . . 24 L HB2 . 16177 1 237 . 1 1 31 31 LEU HB3 H 1 1.410 0.010 . . 7 . . . 24 L HB3 . 16177 1 238 . 1 1 31 31 LEU HD11 H 1 0.768 0.004 . . 6 . . . 24 L HD11 . 16177 1 239 . 1 1 31 31 LEU HD12 H 1 0.768 0.004 . . 6 . . . 24 L HD11 . 16177 1 240 . 1 1 31 31 LEU HD13 H 1 0.768 0.004 . . 6 . . . 24 L HD11 . 16177 1 241 . 1 1 31 31 LEU HD21 H 1 0.474 0.010 . . 9 . . . 24 L HD21 . 16177 1 242 . 1 1 31 31 LEU HD22 H 1 0.474 0.010 . . 9 . . . 24 L HD21 . 16177 1 243 . 1 1 31 31 LEU HD23 H 1 0.474 0.010 . . 9 . . . 24 L HD21 . 16177 1 244 . 1 1 31 31 LEU CA C 13 58.398 0.071 . . 14 . . . 24 L CA . 16177 1 245 . 1 1 31 31 LEU CB C 13 42.398 0.052 . . 11 . . . 24 L CB . 16177 1 246 . 1 1 31 31 LEU CD1 C 13 24.419 0.001 . . 5 . . . 24 L CD1 . 16177 1 247 . 1 1 31 31 LEU CG C 13 24.981 0.3 . . 1 . . . 24 L CG . 16177 1 248 . 1 1 31 31 LEU N N 15 121.640 0.110 . . 14 . . . 24 L N . 16177 1 249 . 1 1 32 32 LYS H H 1 8.224 0.005 . . 27 . . . 25 K H . 16177 1 250 . 1 1 32 32 LYS HA H 1 3.742 0.004 . . 14 . . . 25 K HA . 16177 1 251 . 1 1 32 32 LYS HB2 H 1 1.436 0.009 . . 7 . . . 25 K HB2 . 16177 1 252 . 1 1 32 32 LYS HB3 H 1 1.729 0.008 . . 6 . . . 25 K HB3 . 16177 1 253 . 1 1 32 32 LYS HD2 H 1 1.479 0.014 . . 7 . . . 25 K HD2 . 16177 1 254 . 1 1 32 32 LYS HE2 H 1 2.816 0.008 . . 5 . . . 25 K HE2 . 16177 1 255 . 1 1 32 32 LYS HG2 H 1 1.158 0.008 . . 14 . . . 25 K HG2 . 16177 1 256 . 1 1 32 32 LYS CA C 13 60.037 0.096 . . 9 . . . 25 K CA . 16177 1 257 . 1 1 32 32 LYS CB C 13 31.717 0.090 . . 11 . . . 25 K CB . 16177 1 258 . 1 1 32 32 LYS CD C 13 29.458 0.022 . . 4 . . . 25 K CD . 16177 1 259 . 1 1 32 32 LYS CE C 13 42.444 0.3 . . 1 . . . 25 K CE . 16177 1 260 . 1 1 32 32 LYS CG C 13 25.034 0.088 . . 10 . . . 25 K CG . 16177 1 261 . 1 1 32 32 LYS N N 15 120.687 0.084 . . 25 . . . 25 K N . 16177 1 262 . 1 1 33 33 LEU H H 1 7.607 0.009 . . 31 . . . 26 L H . 16177 1 263 . 1 1 33 33 LEU HA H 1 3.936 0.009 . . 19 . . . 26 L HA . 16177 1 264 . 1 1 33 33 LEU HB2 H 1 1.898 0.012 . . 6 . . . 26 L HB2 . 16177 1 265 . 1 1 33 33 LEU HB3 H 1 1.373 0.011 . . 7 . . . 26 L HB3 . 16177 1 266 . 1 1 33 33 LEU HD11 H 1 0.756 0.005 . . 6 . . . 26 L HD11 . 16177 1 267 . 1 1 33 33 LEU HD12 H 1 0.756 0.005 . . 6 . . . 26 L HD11 . 16177 1 268 . 1 1 33 33 LEU HD13 H 1 0.756 0.005 . . 6 . . . 26 L HD11 . 16177 1 269 . 1 1 33 33 LEU HG H 1 1.598 0.012 . . 11 . . . 26 L HG . 16177 1 270 . 1 1 33 33 LEU CA C 13 58.553 0.137 . . 14 . . . 26 L CA . 16177 1 271 . 1 1 33 33 LEU CB C 13 42.463 0.057 . . 4 . . . 26 L CB . 16177 1 272 . 1 1 33 33 LEU CD1 C 13 23.062 0.040 . . 3 . . . 26 L CD1 . 16177 1 273 . 1 1 33 33 LEU CG C 13 25.773 0.031 . . 6 . . . 26 L CG . 16177 1 274 . 1 1 33 33 LEU N N 15 119.051 0.051 . . 28 . . . 26 L N . 16177 1 275 . 1 1 34 34 VAL H H 1 8.411 0.017 . . 29 . . . 27 V H . 16177 1 276 . 1 1 34 34 VAL HA H 1 3.461 0.009 . . 13 . . . 27 V HA . 16177 1 277 . 1 1 34 34 VAL HB H 1 2.250 0.007 . . 6 . . . 27 V HB . 16177 1 278 . 1 1 34 34 VAL HG11 H 1 1.048 0.005 . . 5 . . . 27 V HG11 . 16177 1 279 . 1 1 34 34 VAL HG12 H 1 1.048 0.005 . . 5 . . . 27 V HG11 . 16177 1 280 . 1 1 34 34 VAL HG13 H 1 1.048 0.005 . . 5 . . . 27 V HG11 . 16177 1 281 . 1 1 34 34 VAL HG21 H 1 1.069 0.004 . . 17 . . . 27 V HG21 . 16177 1 282 . 1 1 34 34 VAL HG22 H 1 1.069 0.004 . . 17 . . . 27 V HG21 . 16177 1 283 . 1 1 34 34 VAL HG23 H 1 1.069 0.004 . . 17 . . . 27 V HG21 . 16177 1 284 . 1 1 34 34 VAL CA C 13 67.719 0.094 . . 9 . . . 27 V CA . 16177 1 285 . 1 1 34 34 VAL CB C 13 32.060 0.054 . . 5 . . . 27 V CB . 16177 1 286 . 1 1 34 34 VAL CG1 C 13 23.109 0.088 . . 3 . . . 27 V CG1 . 16177 1 287 . 1 1 34 34 VAL CG2 C 13 23.071 0.032 . . 9 . . . 27 V CG2 . 16177 1 288 . 1 1 34 34 VAL N N 15 120.057 0.041 . . 27 . . . 27 V N . 16177 1 289 . 1 1 35 35 SER H H 1 8.443 0.005 . . 21 . . . 28 S H . 16177 1 290 . 1 1 35 35 SER HA H 1 3.973 0.008 . . 7 . . . 28 S HA . 16177 1 291 . 1 1 35 35 SER CA C 13 63.069 0.165 . . 4 . . . 28 S CA . 16177 1 292 . 1 1 35 35 SER N N 15 115.928 0.044 . . 20 . . . 28 S N . 16177 1 293 . 1 1 36 36 VAL H H 1 7.521 0.010 . . 17 . . . 29 V H . 16177 1 294 . 1 1 36 36 VAL HA H 1 3.748 0.006 . . 16 . . . 29 V HA . 16177 1 295 . 1 1 36 36 VAL HB H 1 2.048 0.011 . . 15 . . . 29 V HB . 16177 1 296 . 1 1 36 36 VAL HG11 H 1 1.017 0.012 . . 13 . . . 29 V HG11 . 16177 1 297 . 1 1 36 36 VAL HG12 H 1 1.017 0.012 . . 13 . . . 29 V HG11 . 16177 1 298 . 1 1 36 36 VAL HG13 H 1 1.017 0.012 . . 13 . . . 29 V HG11 . 16177 1 299 . 1 1 36 36 VAL HG21 H 1 0.873 0.009 . . 6 . . . 29 V HG21 . 16177 1 300 . 1 1 36 36 VAL HG22 H 1 0.873 0.009 . . 6 . . . 29 V HG21 . 16177 1 301 . 1 1 36 36 VAL HG23 H 1 0.873 0.009 . . 6 . . . 29 V HG21 . 16177 1 302 . 1 1 36 36 VAL CA C 13 66.369 0.111 . . 9 . . . 29 V CA . 16177 1 303 . 1 1 36 36 VAL CB C 13 32.336 0.066 . . 11 . . . 29 V CB . 16177 1 304 . 1 1 36 36 VAL CG1 C 13 22.837 0.054 . . 8 . . . 29 V CG1 . 16177 1 305 . 1 1 36 36 VAL N N 15 120.712 0.028 . . 15 . . . 29 V N . 16177 1 306 . 1 1 37 37 TYR H H 1 7.968 0.006 . . 26 . . . 30 Y H . 16177 1 307 . 1 1 37 37 TYR HA H 1 4.157 0.008 . . 9 . . . 30 Y HA . 16177 1 308 . 1 1 37 37 TYR HB2 H 1 3.149 0.008 . . 13 . . . 30 Y HB2 . 16177 1 309 . 1 1 37 37 TYR HB3 H 1 2.943 0.013 . . 15 . . . 30 Y HB3 . 16177 1 310 . 1 1 37 37 TYR CA C 13 62.036 0.059 . . 6 . . . 30 Y CA . 16177 1 311 . 1 1 37 37 TYR CB C 13 38.921 0.100 . . 16 . . . 30 Y CB . 16177 1 312 . 1 1 37 37 TYR N N 15 121.113 0.069 . . 23 . . . 30 Y N . 16177 1 313 . 1 1 38 38 LEU H H 1 8.417 0.006 . . 28 . . . 31 L H . 16177 1 314 . 1 1 38 38 LEU HA H 1 4.051 0.004 . . 18 . . . 31 L HA . 16177 1 315 . 1 1 38 38 LEU HB2 H 1 1.610 0.008 . . 8 . . . 31 L HB2 . 16177 1 316 . 1 1 38 38 LEU HB3 H 1 1.504 0.009 . . 5 . . . 31 L HB3 . 16177 1 317 . 1 1 38 38 LEU HD11 H 1 0.989 0.003 . . 8 . . . 31 L HD11 . 16177 1 318 . 1 1 38 38 LEU HD12 H 1 0.989 0.003 . . 8 . . . 31 L HD11 . 16177 1 319 . 1 1 38 38 LEU HD13 H 1 0.989 0.003 . . 8 . . . 31 L HD11 . 16177 1 320 . 1 1 38 38 LEU HD21 H 1 0.908 0.004 . . 10 . . . 31 L HD21 . 16177 1 321 . 1 1 38 38 LEU HD22 H 1 0.908 0.004 . . 10 . . . 31 L HD21 . 16177 1 322 . 1 1 38 38 LEU HD23 H 1 0.908 0.004 . . 10 . . . 31 L HD21 . 16177 1 323 . 1 1 38 38 LEU HG H 1 1.961 0.008 . . 10 . . . 31 L HG . 16177 1 324 . 1 1 38 38 LEU CA C 13 55.028 0.125 . . 11 . . . 31 L CA . 16177 1 325 . 1 1 38 38 LEU CB C 13 42.674 0.105 . . 8 . . . 31 L CB . 16177 1 326 . 1 1 38 38 LEU CD1 C 13 22.484 0.042 . . 8 . . . 31 L CD1 . 16177 1 327 . 1 1 38 38 LEU CG C 13 27.174 0.133 . . 5 . . . 31 L CG . 16177 1 328 . 1 1 38 38 LEU N N 15 114.228 0.040 . . 24 . . . 31 L N . 16177 1 329 . 1 1 39 39 ASN H H 1 7.822 0.005 . . 29 . . . 32 N H . 16177 1 330 . 1 1 39 39 ASN HA H 1 4.220 0.007 . . 14 . . . 32 N HA . 16177 1 331 . 1 1 39 39 ASN HB2 H 1 3.112 0.007 . . 7 . . . 32 N HB2 . 16177 1 332 . 1 1 39 39 ASN HB3 H 1 2.519 0.007 . . 8 . . . 32 N HB3 . 16177 1 333 . 1 1 39 39 ASN CA C 13 54.292 0.087 . . 10 . . . 32 N CA . 16177 1 334 . 1 1 39 39 ASN CB C 13 37.677 0.080 . . 8 . . . 32 N CB . 16177 1 335 . 1 1 39 39 ASN N N 15 117.898 0.081 . . 27 . . . 32 N N . 16177 1 336 . 1 1 40 40 ARG H H 1 7.944 0.004 . . 22 . . . 33 R H . 16177 1 337 . 1 1 40 40 ARG HA H 1 4.525 0.006 . . 18 . . . 33 R HA . 16177 1 338 . 1 1 40 40 ARG HB2 H 1 1.669 0.005 . . 11 . . . 33 R HB2 . 16177 1 339 . 1 1 40 40 ARG HB3 H 1 1.179 0.004 . . 11 . . . 33 R HB3 . 16177 1 340 . 1 1 40 40 ARG HD2 H 1 3.256 0.005 . . 13 . . . 33 R HD2 . 16177 1 341 . 1 1 40 40 ARG HD3 H 1 2.769 0.010 . . 12 . . . 33 R HD3 . 16177 1 342 . 1 1 40 40 ARG HG2 H 1 1.498 0.003 . . 15 . . . 33 R HG2 . 16177 1 343 . 1 1 40 40 ARG HG3 H 1 1.660 0.006 . . 13 . . . 33 R HG3 . 16177 1 344 . 1 1 40 40 ARG CA C 13 54.725 0.078 . . 12 . . . 33 R CA . 16177 1 345 . 1 1 40 40 ARG CB C 13 35.662 0.084 . . 10 . . . 33 R CB . 16177 1 346 . 1 1 40 40 ARG CD C 13 44.183 0.021 . . 12 . . . 33 R CD . 16177 1 347 . 1 1 40 40 ARG CG C 13 27.074 0.164 . . 15 . . . 33 R CG . 16177 1 348 . 1 1 40 40 ARG N N 15 116.306 0.049 . . 21 . . . 33 R N . 16177 1 349 . 1 1 41 41 ASP H H 1 8.481 0.013 . . 23 . . . 34 D H . 16177 1 350 . 1 1 41 41 ASP HA H 1 4.311 0.004 . . 9 . . . 34 D HA . 16177 1 351 . 1 1 41 41 ASP HB2 H 1 2.493 0.007 . . 8 . . . 34 D HB2 . 16177 1 352 . 1 1 41 41 ASP HB3 H 1 2.572 0.008 . . 10 . . . 34 D HB3 . 16177 1 353 . 1 1 41 41 ASP CA C 13 54.939 0.072 . . 6 . . . 34 D CA . 16177 1 354 . 1 1 41 41 ASP CB C 13 43.261 0.075 . . 13 . . . 34 D CB . 16177 1 355 . 1 1 41 41 ASP N N 15 122.875 0.075 . . 23 . . . 34 D N . 16177 1 356 . 1 1 42 42 MET H H 1 8.745 0.004 . . 19 . . . 35 M H . 16177 1 357 . 1 1 42 42 MET HA H 1 3.591 0.010 . . 20 . . . 35 M HA . 16177 1 358 . 1 1 42 42 MET HB2 H 1 1.937 0.007 . . 13 . . . 35 M HB2 . 16177 1 359 . 1 1 42 42 MET HG2 H 1 2.189 0.005 . . 16 . . . 35 M HG2 . 16177 1 360 . 1 1 42 42 MET CA C 13 60.618 0.089 . . 15 . . . 35 M CA . 16177 1 361 . 1 1 42 42 MET CB C 13 34.191 0.102 . . 9 . . . 35 M CB . 16177 1 362 . 1 1 42 42 MET CG C 13 32.443 0.039 . . 10 . . . 35 M CG . 16177 1 363 . 1 1 42 42 MET N N 15 125.065 0.058 . . 19 . . . 35 M N . 16177 1 364 . 1 1 43 43 THR H H 1 8.314 0.003 . . 14 . . . 36 T H . 16177 1 365 . 1 1 43 43 THR HA H 1 3.590 0.012 . . 10 . . . 36 T HA . 16177 1 366 . 1 1 43 43 THR HB H 1 4.141 0.008 . . 4 . . . 36 T HB . 16177 1 367 . 1 1 43 43 THR HG21 H 1 1.141 0.014 . . 2 . . . 36 T HG21 . 16177 1 368 . 1 1 43 43 THR HG22 H 1 1.156 0.006 . . 15 . . . 36 T HG22 . 16177 1 369 . 1 1 43 43 THR HG23 H 1 1.156 0.006 . . 15 . . . 36 T HG22 . 16177 1 370 . 1 1 43 43 THR CA C 13 67.160 0.178 . . 8 . . . 36 T CA . 16177 1 371 . 1 1 43 43 THR CB C 13 68.463 0.112 . . 3 . . . 36 T CB . 16177 1 372 . 1 1 43 43 THR CG2 C 13 23.005 0.045 . . 13 . . . 36 T CG2 . 16177 1 373 . 1 1 43 43 THR N N 15 112.506 0.126 . . 14 . . . 36 T N . 16177 1 374 . 1 1 44 44 GLU H H 1 7.312 0.039 . . 22 . . . 37 E H . 16177 1 375 . 1 1 44 44 GLU HA H 1 4.089 0.007 . . 3 . . . 37 E HA . 16177 1 376 . 1 1 44 44 GLU HB2 H 1 2.123 0.005 . . 6 . . . 37 E HB2 . 16177 1 377 . 1 1 44 44 GLU HB3 H 1 2.255 0.01 . . 1 . . . 37 E HB3 . 16177 1 378 . 1 1 44 44 GLU HG2 H 1 2.260 0.01 . . 1 . . . 37 E HG2 . 16177 1 379 . 1 1 44 44 GLU HG3 H 1 2.300 0.004 . . 5 . . . 37 E HG3 . 16177 1 380 . 1 1 44 44 GLU CA C 13 59.658 0.067 . . 4 . . . 37 E CA . 16177 1 381 . 1 1 44 44 GLU CB C 13 30.167 0.213 . . 4 . . . 37 E CB . 16177 1 382 . 1 1 44 44 GLU CG C 13 37.355 0.015 . . 3 . . . 37 E CG . 16177 1 383 . 1 1 44 44 GLU N N 15 121.383 0.088 . . 21 . . . 37 E N . 16177 1 384 . 1 1 45 45 ILE H H 1 7.207 0.017 . . 25 . . . 38 I H . 16177 1 385 . 1 1 45 45 ILE HA H 1 2.982 0.009 . . 12 . . . 38 I HA . 16177 1 386 . 1 1 45 45 ILE HB H 1 1.302 0.008 . . 12 . . . 38 I HB . 16177 1 387 . 1 1 45 45 ILE HD11 H 1 0.428 0.001 . . 3 . . . 38 I HD11 . 16177 1 388 . 1 1 45 45 ILE HD12 H 1 0.428 0.001 . . 3 . . . 38 I HD11 . 16177 1 389 . 1 1 45 45 ILE HD13 H 1 0.428 0.001 . . 3 . . . 38 I HD11 . 16177 1 390 . 1 1 45 45 ILE HG12 H 1 1.275 0.004 . . 3 . . . 38 I HG12 . 16177 1 391 . 1 1 45 45 ILE HG21 H 1 0.443 0.005 . . 21 . . . 38 I HG21 . 16177 1 392 . 1 1 45 45 ILE HG22 H 1 0.443 0.005 . . 21 . . . 38 I HG21 . 16177 1 393 . 1 1 45 45 ILE HG23 H 1 0.443 0.005 . . 21 . . . 38 I HG21 . 16177 1 394 . 1 1 45 45 ILE CA C 13 65.725 0.140 . . 8 . . . 38 I CA . 16177 1 395 . 1 1 45 45 ILE CB C 13 37.747 0.062 . . 6 . . . 38 I CB . 16177 1 396 . 1 1 45 45 ILE CG2 C 13 14.264 0.067 . . 14 . . . 38 I CG2 . 16177 1 397 . 1 1 45 45 ILE N N 15 118.923 0.084 . . 21 . . . 38 I N . 16177 1 398 . 1 1 46 46 ILE H H 1 7.756 0.012 . . 23 . . . 39 I H . 16177 1 399 . 1 1 46 46 ILE HA H 1 3.089 0.009 . . 11 . . . 39 I HA . 16177 1 400 . 1 1 46 46 ILE HB H 1 1.655 0.010 . . 13 . . . 39 I HB . 16177 1 401 . 1 1 46 46 ILE HD11 H 1 0.599 0.006 . . 3 . . . 39 I HD11 . 16177 1 402 . 1 1 46 46 ILE HD12 H 1 0.504 0.015 . . 5 . . . 39 I HD12 . 16177 1 403 . 1 1 46 46 ILE HD13 H 1 0.504 0.015 . . 5 . . . 39 I HD12 . 16177 1 404 . 1 1 46 46 ILE HG13 H 1 0.721 0.005 . . 5 . . . 39 I HG13 . 16177 1 405 . 1 1 46 46 ILE HG21 H 1 0.674 0.067 . . 9 . . . 39 I HG21 . 16177 1 406 . 1 1 46 46 ILE HG22 H 1 0.674 0.067 . . 9 . . . 39 I HG21 . 16177 1 407 . 1 1 46 46 ILE HG23 H 1 0.674 0.067 . . 9 . . . 39 I HG21 . 16177 1 408 . 1 1 46 46 ILE CA C 13 66.580 0.068 . . 7 . . . 39 I CA . 16177 1 409 . 1 1 46 46 ILE CB C 13 37.923 0.084 . . 10 . . . 39 I CB . 16177 1 410 . 1 1 46 46 ILE CG2 C 13 18.243 0.225 . . 3 . . . 39 I CG2 . 16177 1 411 . 1 1 46 46 ILE N N 15 117.749 0.060 . . 22 . . . 39 I N . 16177 1 412 . 1 1 47 47 GLU H H 1 8.164 0.009 . . 7 . . . 40 E H . 16177 1 413 . 1 1 47 47 GLU HA H 1 3.628 0.015 . . 9 . . . 40 E HA . 16177 1 414 . 1 1 47 47 GLU HB2 H 1 2.097 0.01 . . 1 . . . 40 E HB2 . 16177 1 415 . 1 1 47 47 GLU HB3 H 1 1.964 0.013 . . 6 . . . 40 E HB3 . 16177 1 416 . 1 1 47 47 GLU HG2 H 1 2.281 0.01 . . 1 . . . 40 E HG2 . 16177 1 417 . 1 1 47 47 GLU HG3 H 1 2.240 0.013 . . 9 . . . 40 E HG3 . 16177 1 418 . 1 1 47 47 GLU CA C 13 61.668 0.107 . . 7 . . . 40 E CA . 16177 1 419 . 1 1 47 47 GLU CB C 13 29.922 0.096 . . 2 . . . 40 E CB . 16177 1 420 . 1 1 47 47 GLU CG C 13 38.746 0.259 . . 6 . . . 40 E CG . 16177 1 421 . 1 1 47 47 GLU N N 15 117.948 0.137 . . 6 . . . 40 E N . 16177 1 422 . 1 1 48 48 GLU H H 1 7.952 0.017 . . 14 . . . 41 E H . 16177 1 423 . 1 1 48 48 GLU HA H 1 3.538 0.006 . . 8 . . . 41 E HA . 16177 1 424 . 1 1 48 48 GLU HB2 H 1 2.146 0.005 . . 3 . . . 41 E HB2 . 16177 1 425 . 1 1 48 48 GLU HG2 H 1 2.368 0.010 . . 3 . . . 41 E HG2 . 16177 1 426 . 1 1 48 48 GLU HG3 H 1 2.433 0.01 . . 1 . . . 41 E HG3 . 16177 1 427 . 1 1 48 48 GLU CA C 13 61.253 0.172 . . 8 . . . 41 E CA . 16177 1 428 . 1 1 48 48 GLU CB C 13 30.458 0.094 . . 3 . . . 41 E CB . 16177 1 429 . 1 1 48 48 GLU CG C 13 38.972 0.081 . . 2 . . . 41 E CG . 16177 1 430 . 1 1 48 48 GLU N N 15 119.281 0.063 . . 14 . . . 41 E N . 16177 1 431 . 1 1 49 49 ALA H H 1 8.458 0.023 . . 18 . . . 42 A H . 16177 1 432 . 1 1 49 49 ALA HA H 1 4.038 0.009 . . 12 . . . 42 A HA . 16177 1 433 . 1 1 49 49 ALA HB1 H 1 1.246 0.008 . . 17 . . . 42 A HB1 . 16177 1 434 . 1 1 49 49 ALA HB2 H 1 1.246 0.008 . . 17 . . . 42 A HB1 . 16177 1 435 . 1 1 49 49 ALA HB3 H 1 1.246 0.008 . . 17 . . . 42 A HB1 . 16177 1 436 . 1 1 49 49 ALA CA C 13 55.889 0.050 . . 8 . . . 42 A CA . 16177 1 437 . 1 1 49 49 ALA CB C 13 17.733 0.047 . . 13 . . . 42 A CB . 16177 1 438 . 1 1 49 49 ALA N N 15 120.358 0.053 . . 18 . . . 42 A N . 16177 1 439 . 1 1 50 50 VAL H H 1 8.474 0.007 . . 15 . . . 43 V H . 16177 1 440 . 1 1 50 50 VAL HA H 1 3.449 0.011 . . 17 . . . 43 V HA . 16177 1 441 . 1 1 50 50 VAL HB H 1 2.168 0.023 . . 10 . . . 43 V HB . 16177 1 442 . 1 1 50 50 VAL HG11 H 1 0.906 0.010 . . 5 . . . 43 V HG11 . 16177 1 443 . 1 1 50 50 VAL HG12 H 1 0.906 0.010 . . 5 . . . 43 V HG11 . 16177 1 444 . 1 1 50 50 VAL HG13 H 1 0.906 0.010 . . 5 . . . 43 V HG11 . 16177 1 445 . 1 1 50 50 VAL HG21 H 1 0.671 0.003 . . 15 . . . 43 V HG21 . 16177 1 446 . 1 1 50 50 VAL HG22 H 1 0.671 0.003 . . 15 . . . 43 V HG21 . 16177 1 447 . 1 1 50 50 VAL HG23 H 1 0.671 0.003 . . 15 . . . 43 V HG21 . 16177 1 448 . 1 1 50 50 VAL CA C 13 67.362 0.103 . . 11 . . . 43 V CA . 16177 1 449 . 1 1 50 50 VAL CB C 13 31.916 0.055 . . 7 . . . 43 V CB . 16177 1 450 . 1 1 50 50 VAL CG1 C 13 22.717 0.015 . . 2 . . . 43 V CG1 . 16177 1 451 . 1 1 50 50 VAL CG2 C 13 22.727 0.122 . . 10 . . . 43 V CG2 . 16177 1 452 . 1 1 50 50 VAL N N 15 119.540 0.049 . . 15 . . . 43 V N . 16177 1 453 . 1 1 51 51 VAL H H 1 8.361 0.015 . . 21 . . . 44 V H . 16177 1 454 . 1 1 51 51 VAL HA H 1 3.402 0.012 . . 12 . . . 44 V HA . 16177 1 455 . 1 1 51 51 VAL HB H 1 1.833 0.005 . . 10 . . . 44 V HB . 16177 1 456 . 1 1 51 51 VAL HG11 H 1 0.742 0.002 . . 4 . . . 44 V HG11 . 16177 1 457 . 1 1 51 51 VAL HG12 H 1 0.742 0.002 . . 4 . . . 44 V HG11 . 16177 1 458 . 1 1 51 51 VAL HG13 H 1 0.742 0.002 . . 4 . . . 44 V HG11 . 16177 1 459 . 1 1 51 51 VAL HG21 H 1 0.155 0.002 . . 3 . . . 44 V HG21 . 16177 1 460 . 1 1 51 51 VAL HG22 H 1 0.155 0.002 . . 3 . . . 44 V HG21 . 16177 1 461 . 1 1 51 51 VAL HG23 H 1 0.155 0.002 . . 3 . . . 44 V HG21 . 16177 1 462 . 1 1 51 51 VAL CA C 13 68.759 0.080 . . 11 . . . 44 V CA . 16177 1 463 . 1 1 51 51 VAL CB C 13 31.462 0.121 . . 9 . . . 44 V CB . 16177 1 464 . 1 1 51 51 VAL N N 15 121.473 0.044 . . 20 . . . 44 V N . 16177 1 465 . 1 1 52 52 MET H H 1 8.681 0.022 . . 22 . . . 45 M H . 16177 1 466 . 1 1 52 52 MET HA H 1 4.063 0.006 . . 14 . . . 45 M HA . 16177 1 467 . 1 1 52 52 MET HB2 H 1 2.273 0.006 . . 11 . . . 45 M HB2 . 16177 1 468 . 1 1 52 52 MET HB3 H 1 2.265 0.009 . . 6 . . . 45 M HB3 . 16177 1 469 . 1 1 52 52 MET HG2 H 1 2.821 0.009 . . 13 . . . 45 M HG2 . 16177 1 470 . 1 1 52 52 MET HG3 H 1 2.549 0.008 . . 13 . . . 45 M HG3 . 16177 1 471 . 1 1 52 52 MET CA C 13 59.733 0.089 . . 10 . . . 45 M CA . 16177 1 472 . 1 1 52 52 MET CB C 13 33.079 0.123 . . 9 . . . 45 M CB . 16177 1 473 . 1 1 52 52 MET CG C 13 33.166 0.036 . . 12 . . . 45 M CG . 16177 1 474 . 1 1 52 52 MET N N 15 117.866 0.124 . . 21 . . . 45 M N . 16177 1 475 . 1 1 53 53 TRP H H 1 8.302 0.004 . . 22 . . . 46 W H . 16177 1 476 . 1 1 53 53 TRP HA H 1 3.929 0.009 . . 8 . . . 46 W HA . 16177 1 477 . 1 1 53 53 TRP HB2 H 1 3.652 0.016 . . 8 . . . 46 W HB2 . 16177 1 478 . 1 1 53 53 TRP HB3 H 1 3.213 0.012 . . 5 . . . 46 W HB3 . 16177 1 479 . 1 1 53 53 TRP CA C 13 63.129 0.113 . . 5 . . . 46 W CA . 16177 1 480 . 1 1 53 53 TRP CB C 13 30.767 0.038 . . 6 . . . 46 W CB . 16177 1 481 . 1 1 53 53 TRP N N 15 121.939 0.043 . . 21 . . . 46 W N . 16177 1 482 . 1 1 54 54 LEU H H 1 8.779 0.015 . . 22 . . . 47 L H . 16177 1 483 . 1 1 54 54 LEU HA H 1 3.767 0.009 . . 18 . . . 47 L HA . 16177 1 484 . 1 1 54 54 LEU HB2 H 1 2.331 0.010 . . 12 . . . 47 L HB2 . 16177 1 485 . 1 1 54 54 LEU HB3 H 1 1.234 0.005 . . 7 . . . 47 L HB3 . 16177 1 486 . 1 1 54 54 LEU HD11 H 1 0.753 0.011 . . 9 . . . 47 L HD11 . 16177 1 487 . 1 1 54 54 LEU HD12 H 1 0.753 0.011 . . 9 . . . 47 L HD11 . 16177 1 488 . 1 1 54 54 LEU HD13 H 1 0.753 0.011 . . 9 . . . 47 L HD11 . 16177 1 489 . 1 1 54 54 LEU HD21 H 1 0.930 0.008 . . 8 . . . 47 L HD21 . 16177 1 490 . 1 1 54 54 LEU HD22 H 1 0.930 0.008 . . 8 . . . 47 L HD21 . 16177 1 491 . 1 1 54 54 LEU HD23 H 1 0.930 0.008 . . 8 . . . 47 L HD21 . 16177 1 492 . 1 1 54 54 LEU HG H 1 2.290 0.008 . . 5 . . . 47 L HG . 16177 1 493 . 1 1 54 54 LEU CA C 13 59.240 0.105 . . 13 . . . 47 L CA . 16177 1 494 . 1 1 54 54 LEU CB C 13 42.369 0.053 . . 12 . . . 47 L CB . 16177 1 495 . 1 1 54 54 LEU CD1 C 13 24.008 0.091 . . 6 . . . 47 L CD1 . 16177 1 496 . 1 1 54 54 LEU CG C 13 26.524 0.3 . . 1 . . . 47 L CG . 16177 1 497 . 1 1 54 54 LEU N N 15 121.457 0.032 . . 20 . . . 47 L N . 16177 1 498 . 1 1 55 55 ILE H H 1 8.124 0.008 . . 20 . . . 48 I H . 16177 1 499 . 1 1 55 55 ILE HA H 1 3.353 0.011 . . 14 . . . 48 I HA . 16177 1 500 . 1 1 55 55 ILE HB H 1 1.827 0.008 . . 10 . . . 48 I HB . 16177 1 501 . 1 1 55 55 ILE HD11 H 1 0.771 0.007 . . 6 . . . 48 I HD11 . 16177 1 502 . 1 1 55 55 ILE HD12 H 1 0.854 0.003 . . 13 . . . 48 I HD12 . 16177 1 503 . 1 1 55 55 ILE HD13 H 1 0.854 0.003 . . 13 . . . 48 I HD12 . 16177 1 504 . 1 1 55 55 ILE HG12 H 1 0.936 0.002 . . 17 . . . 48 I HG11 . 16177 1 505 . 1 1 55 55 ILE HG13 H 1 0.829 0.008 . . 4 . . . 48 I HG12 . 16177 1 506 . 1 1 55 55 ILE CA C 13 66.242 0.154 . . 12 . . . 48 I CA . 16177 1 507 . 1 1 55 55 ILE CB C 13 39.123 0.053 . . 7 . . . 48 I CB . 16177 1 508 . 1 1 55 55 ILE CD1 C 13 15.675 0.173 . . 15 . . . 48 I CD1 . 16177 1 509 . 1 1 55 55 ILE CG2 C 13 18.016 0.099 . . 14 . . . 48 I CG2 . 16177 1 510 . 1 1 55 55 ILE N N 15 117.076 0.099 . . 19 . . . 48 I N . 16177 1 511 . 1 1 56 56 GLN H H 1 8.152 0.013 . . 15 . . . 49 Q H . 16177 1 512 . 1 1 56 56 GLN HA H 1 3.876 0.010 . . 17 . . . 49 Q HA . 16177 1 513 . 1 1 56 56 GLN HB2 H 1 1.843 0.012 . . 11 . . . 49 Q HB2 . 16177 1 514 . 1 1 56 56 GLN HG2 H 1 2.315 0.004 . . 7 . . . 49 Q HG2 . 16177 1 515 . 1 1 56 56 GLN HG3 H 1 2.199 0.004 . . 7 . . . 49 Q HG3 . 16177 1 516 . 1 1 56 56 GLN CA C 13 58.623 0.111 . . 12 . . . 49 Q CA . 16177 1 517 . 1 1 56 56 GLN CB C 13 28.723 0.067 . . 7 . . . 49 Q CB . 16177 1 518 . 1 1 56 56 GLN CG C 13 34.570 0.049 . . 10 . . . 49 Q CG . 16177 1 519 . 1 1 56 56 GLN N N 15 118.099 0.079 . . 14 . . . 49 Q N . 16177 1 520 . 1 1 57 57 ASN H H 1 7.377 0.007 . . 22 . . . 50 N H . 16177 1 521 . 1 1 57 57 ASN HA H 1 4.381 0.008 . . 10 . . . 50 N HA . 16177 1 522 . 1 1 57 57 ASN HB2 H 1 2.048 0.008 . . 11 . . . 50 N HB2 . 16177 1 523 . 1 1 57 57 ASN CA C 13 54.239 0.077 . . 8 . . . 50 N CA . 16177 1 524 . 1 1 57 57 ASN CB C 13 39.477 0.169 . . 11 . . . 50 N CB . 16177 1 525 . 1 1 57 57 ASN N N 15 114.992 0.041 . . 21 . . . 50 N N . 16177 1 526 . 1 1 58 58 LYS H H 1 7.125 0.005 . . 28 . . . 51 K H . 16177 1 527 . 1 1 58 58 LYS HA H 1 3.543 0.007 . . 11 . . . 51 K HA . 16177 1 528 . 1 1 58 58 LYS HB2 H 1 1.771 0.008 . . 9 . . . 51 K HB2 . 16177 1 529 . 1 1 58 58 LYS HB3 H 1 1.993 0.009 . . 7 . . . 51 K HB3 . 16177 1 530 . 1 1 58 58 LYS HD2 H 1 1.669 0.004 . . 6 . . . 51 K HD2 . 16177 1 531 . 1 1 58 58 LYS HE2 H 1 2.806 0.009 . . 8 . . . 51 K HE2 . 16177 1 532 . 1 1 58 58 LYS HG2 H 1 1.693 0.01 . . 1 . . . 51 K HG2 . 16177 1 533 . 1 1 58 58 LYS HG3 H 1 1.260 0.007 . . 3 . . . 51 K HG3 . 16177 1 534 . 1 1 58 58 LYS CA C 13 61.414 0.147 . . 7 . . . 51 K CA . 16177 1 535 . 1 1 58 58 LYS CB C 13 33.948 0.075 . . 11 . . . 51 K CB . 16177 1 536 . 1 1 58 58 LYS CD C 13 29.930 0.131 . . 7 . . . 51 K CD . 16177 1 537 . 1 1 58 58 LYS CE C 13 42.039 0.061 . . 6 . . . 51 K CE . 16177 1 538 . 1 1 58 58 LYS CG C 13 25.736 0.3 . . 1 . . . 51 K CG . 16177 1 539 . 1 1 58 58 LYS N N 15 121.572 0.055 . . 24 . . . 51 K N . 16177 1 540 . 1 1 59 59 GLU H H 1 8.283 0.005 . . 34 . . . 52 E H . 16177 1 541 . 1 1 59 59 GLU HA H 1 4.051 0.013 . . 11 . . . 52 E HA . 16177 1 542 . 1 1 59 59 GLU HB2 H 1 2.040 0.011 . . 5 . . . 52 E HB2 . 16177 1 543 . 1 1 59 59 GLU HB3 H 1 1.716 0.203 . . 8 . . . 52 E HB3 . 16177 1 544 . 1 1 59 59 GLU HG2 H 1 2.192 0.005 . . 3 . . . 52 E HG2 . 16177 1 545 . 1 1 59 59 GLU CA C 13 58.361 0.066 . . 7 . . . 52 E CA . 16177 1 546 . 1 1 59 59 GLU CB C 13 29.149 0.081 . . 10 . . . 52 E CB . 16177 1 547 . 1 1 59 59 GLU CG C 13 36.757 0.104 . . 2 . . . 52 E CG . 16177 1 548 . 1 1 59 59 GLU N N 15 112.893 0.152 . . 30 . . . 52 E N . 16177 1 549 . 1 1 60 60 LYS H H 1 7.716 0.005 . . 23 . . . 53 K H . 16177 1 550 . 1 1 60 60 LYS HA H 1 4.313 0.008 . . 10 . . . 53 K HA . 16177 1 551 . 1 1 60 60 LYS HB2 H 1 1.959 0.011 . . 9 . . . 53 K HB2 . 16177 1 552 . 1 1 60 60 LYS HB3 H 1 1.719 0.003 . . 5 . . . 53 K HB3 . 16177 1 553 . 1 1 60 60 LYS HD2 H 1 1.584 0.008 . . 6 . . . 53 K HD2 . 16177 1 554 . 1 1 60 60 LYS HE2 H 1 3.213 0.461 . . 3 . . . 53 K HE2 . 16177 1 555 . 1 1 60 60 LYS HG2 H 1 1.313 0.006 . . 15 . . . 53 K HG2 . 16177 1 556 . 1 1 60 60 LYS CA C 13 56.329 0.080 . . 8 . . . 53 K CA . 16177 1 557 . 1 1 60 60 LYS CB C 13 33.508 0.086 . . 9 . . . 53 K CB . 16177 1 558 . 1 1 60 60 LYS CD C 13 29.755 0.3 . . 1 . . . 53 K CD . 16177 1 559 . 1 1 60 60 LYS CE C 13 42.619 0.3 . . 1 . . . 53 K CE . 16177 1 560 . 1 1 60 60 LYS CG C 13 25.441 0.130 . . 10 . . . 53 K CG . 16177 1 561 . 1 1 60 60 LYS N N 15 117.009 0.054 . . 21 . . . 53 K N . 16177 1 562 . 1 1 61 61 LEU H H 1 7.149 0.004 . . 33 . . . 54 L H . 16177 1 563 . 1 1 61 61 LEU HA H 1 4.396 0.005 . . 16 . . . 54 L HA . 16177 1 564 . 1 1 61 61 LEU HB2 H 1 1.849 0.006 . . 4 . . . 54 L HB2 . 16177 1 565 . 1 1 61 61 LEU HB3 H 1 1.626 0.006 . . 15 . . . 54 L HB3 . 16177 1 566 . 1 1 61 61 LEU HD11 H 1 0.812 0.006 . . 3 . . . 54 L HD11 . 16177 1 567 . 1 1 61 61 LEU HD12 H 1 0.781 0.003 . . 3 . . . 54 L HD12 . 16177 1 568 . 1 1 61 61 LEU HD13 H 1 0.781 0.003 . . 3 . . . 54 L HD12 . 16177 1 569 . 1 1 61 61 LEU HD21 H 1 0.693 0.007 . . 5 . . . 54 L HD21 . 16177 1 570 . 1 1 61 61 LEU HD22 H 1 0.693 0.007 . . 5 . . . 54 L HD21 . 16177 1 571 . 1 1 61 61 LEU HD23 H 1 0.693 0.007 . . 5 . . . 54 L HD21 . 16177 1 572 . 1 1 61 61 LEU HG H 1 1.104 0.015 . . 8 . . . 54 L HG . 16177 1 573 . 1 1 61 61 LEU CA C 13 52.830 0.071 . . 15 . . . 54 L CA . 16177 1 574 . 1 1 61 61 LEU CB C 13 41.113 0.086 . . 10 . . . 54 L CB . 16177 1 575 . 1 1 61 61 LEU N N 15 119.051 0.044 . . 31 . . . 54 L N . 16177 1 576 . 1 1 62 62 PRO HA H 1 4.158 0.004 . . 18 . . . 55 P HA . 16177 1 577 . 1 1 62 62 PRO HB2 H 1 2.125 0.008 . . 13 . . . 55 P HB2 . 16177 1 578 . 1 1 62 62 PRO HB3 H 1 1.602 0.004 . . 9 . . . 55 P HB3 . 16177 1 579 . 1 1 62 62 PRO HG2 H 1 1.350 0.011 . . 5 . . . 55 P HG2 . 16177 1 580 . 1 1 62 62 PRO HG3 H 1 1.139 0.001 . . 2 . . . 55 P HG3 . 16177 1 581 . 1 1 62 62 PRO CA C 13 63.124 0.102 . . 15 . . . 55 P CA . 16177 1 582 . 1 1 62 62 PRO CB C 13 32.547 0.082 . . 12 . . . 55 P CB . 16177 1 583 . 1 1 63 63 ASN H H 1 8.753 0.005 . . 17 . . . 56 N H . 16177 1 584 . 1 1 63 63 ASN HA H 1 4.084 0.007 . . 15 . . . 56 N HA . 16177 1 585 . 1 1 63 63 ASN HB2 H 1 2.685 0.010 . . 11 . . . 56 N HB2 . 16177 1 586 . 1 1 63 63 ASN CA C 13 57.183 0.153 . . 13 . . . 56 N CA . 16177 1 587 . 1 1 63 63 ASN CB C 13 38.593 0.076 . . 8 . . . 56 N CB . 16177 1 588 . 1 1 63 63 ASN N N 15 121.680 0.121 . . 16 . . . 56 N N . 16177 1 589 . 1 1 64 64 GLU H H 1 9.374 0.020 . . 23 . . . 57 E H . 16177 1 590 . 1 1 64 64 GLU HA H 1 4.043 0.009 . . 10 . . . 57 E HA . 16177 1 591 . 1 1 64 64 GLU HB2 H 1 1.929 0.008 . . 18 . . . 57 E HB2 . 16177 1 592 . 1 1 64 64 GLU HG2 H 1 2.176 0.007 . . 15 . . . 57 E HG2 . 16177 1 593 . 1 1 64 64 GLU CA C 13 59.489 0.116 . . 6 . . . 57 E CA . 16177 1 594 . 1 1 64 64 GLU CB C 13 29.166 0.182 . . 13 . . . 57 E CB . 16177 1 595 . 1 1 64 64 GLU CG C 13 36.699 0.028 . . 11 . . . 57 E CG . 16177 1 596 . 1 1 64 64 GLU N N 15 117.088 0.044 . . 21 . . . 57 E N . 16177 1 597 . 1 1 65 65 LEU H H 1 7.558 0.006 . . 27 . . . 58 L H . 16177 1 598 . 1 1 65 65 LEU HA H 1 4.343 0.008 . . 13 . . . 58 L HA . 16177 1 599 . 1 1 65 65 LEU HB2 H 1 1.385 0.005 . . 16 . . . 58 L HB2 . 16177 1 600 . 1 1 65 65 LEU HB3 H 1 1.549 0.007 . . 18 . . . 58 L HB3 . 16177 1 601 . 1 1 65 65 LEU HD11 H 1 0.798 0.009 . . 17 . . . 58 L HD11 . 16177 1 602 . 1 1 65 65 LEU HD12 H 1 0.798 0.009 . . 17 . . . 58 L HD11 . 16177 1 603 . 1 1 65 65 LEU HD13 H 1 0.798 0.009 . . 17 . . . 58 L HD11 . 16177 1 604 . 1 1 65 65 LEU HD21 H 1 0.784 0.013 . . 21 . . . 58 L HD21 . 16177 1 605 . 1 1 65 65 LEU HD22 H 1 0.784 0.013 . . 21 . . . 58 L HD21 . 16177 1 606 . 1 1 65 65 LEU HD23 H 1 0.784 0.013 . . 21 . . . 58 L HD21 . 16177 1 607 . 1 1 65 65 LEU HG H 1 1.530 0.001 . . 2 . . . 58 L HG . 16177 1 608 . 1 1 65 65 LEU CA C 13 55.236 0.150 . . 9 . . . 58 L CA . 16177 1 609 . 1 1 65 65 LEU CB C 13 43.696 0.068 . . 22 . . . 58 L CB . 16177 1 610 . 1 1 65 65 LEU CD1 C 13 24.279 0.067 . . 20 . . . 58 L CD1 . 16177 1 611 . 1 1 65 65 LEU CD2 C 13 26.074 0.046 . . 10 . . . 58 L CD2 . 16177 1 612 . 1 1 65 65 LEU CG C 13 28.079 0.074 . . 3 . . . 58 L CG . 16177 1 613 . 1 1 65 65 LEU N N 15 116.502 0.047 . . 24 . . . 58 L N . 16177 1 614 . 1 1 66 66 LYS H H 1 7.333 0.004 . . 28 . . . 59 K H . 16177 1 615 . 1 1 66 66 LYS HA H 1 4.183 0.01 . . 1 . . . 59 K HA . 16177 1 616 . 1 1 66 66 LYS HB2 H 1 1.927 0.005 . . 6 . . . 59 K HB2 . 16177 1 617 . 1 1 66 66 LYS HB3 H 1 1.842 0.004 . . 3 . . . 59 K HB3 . 16177 1 618 . 1 1 66 66 LYS HE2 H 1 3.005 0.01 . . 1 . . . 59 K HE2 . 16177 1 619 . 1 1 66 66 LYS CA C 13 63.055 0.3 . . 1 . . . 59 K CA . 16177 1 620 . 1 1 66 66 LYS CB C 13 30.862 0.149 . . 5 . . . 59 K CB . 16177 1 621 . 1 1 66 66 LYS N N 15 119.570 0.053 . . 27 . . . 59 K N . 16177 1 622 . 1 1 67 67 PRO HA H 1 4.343 0.006 . . 13 . . . 60 P HA . 16177 1 623 . 1 1 67 67 PRO HB2 H 1 2.297 0.005 . . 5 . . . 60 P HB2 . 16177 1 624 . 1 1 67 67 PRO HB3 H 1 1.750 0.013 . . 4 . . . 60 P HB3 . 16177 1 625 . 1 1 67 67 PRO HD2 H 1 3.702 0.049 . . 14 . . . 60 P HD2 . 16177 1 626 . 1 1 67 67 PRO HD3 H 1 3.523 0.006 . . 6 . . . 60 P HD3 . 16177 1 627 . 1 1 67 67 PRO HG2 H 1 1.917 0.005 . . 3 . . . 60 P HG2 . 16177 1 628 . 1 1 67 67 PRO CA C 13 66.115 0.065 . . 8 . . . 60 P CA . 16177 1 629 . 1 1 67 67 PRO CB C 13 31.444 0.034 . . 7 . . . 60 P CB . 16177 1 630 . 1 1 67 67 PRO CD C 13 50.918 0.058 . . 11 . . . 60 P CD . 16177 1 631 . 1 1 67 67 PRO CG C 13 28.800 0.040 . . 3 . . . 60 P CG . 16177 1 632 . 1 1 68 68 LYS H H 1 6.932 0.009 . . 28 . . . 61 K H . 16177 1 633 . 1 1 68 68 LYS HA H 1 4.123 0.005 . . 10 . . . 61 K HA . 16177 1 634 . 1 1 68 68 LYS HB2 H 1 1.922 0.007 . . 14 . . . 61 K HB2 . 16177 1 635 . 1 1 68 68 LYS HD2 H 1 1.690 0.001 . . 2 . . . 61 K HD2 . 16177 1 636 . 1 1 68 68 LYS HD3 H 1 1.639 0.008 . . 6 . . . 61 K HD3 . 16177 1 637 . 1 1 68 68 LYS HE2 H 1 2.877 0.007 . . 11 . . . 61 K HE2 . 16177 1 638 . 1 1 68 68 LYS HG2 H 1 1.485 0.014 . . 7 . . . 61 K HG2 . 16177 1 639 . 1 1 68 68 LYS HG3 H 1 1.462 0.002 . . 5 . . . 61 K HG3 . 16177 1 640 . 1 1 68 68 LYS CA C 13 58.256 0.154 . . 6 . . . 61 K CA . 16177 1 641 . 1 1 68 68 LYS CB C 13 31.608 0.089 . . 12 . . . 61 K CB . 16177 1 642 . 1 1 68 68 LYS CD C 13 28.420 0.107 . . 6 . . . 61 K CD . 16177 1 643 . 1 1 68 68 LYS CE C 13 42.334 0.085 . . 2 . . . 61 K CE . 16177 1 644 . 1 1 68 68 LYS CG C 13 25.116 0.125 . . 9 . . . 61 K CG . 16177 1 645 . 1 1 68 68 LYS N N 15 116.496 0.065 . . 27 . . . 61 K N . 16177 1 646 . 1 1 69 69 ILE H H 1 7.730 0.004 . . 28 . . . 62 I H . 16177 1 647 . 1 1 69 69 ILE HA H 1 3.493 0.005 . . 8 . . . 62 I HA . 16177 1 648 . 1 1 69 69 ILE HB H 1 1.900 0.004 . . 3 . . . 62 I HB . 16177 1 649 . 1 1 69 69 ILE HD11 H 1 0.640 0.005 . . 4 . . . 62 I HD11 . 16177 1 650 . 1 1 69 69 ILE HD12 H 1 0.640 0.005 . . 4 . . . 62 I HD11 . 16177 1 651 . 1 1 69 69 ILE HD13 H 1 0.640 0.005 . . 4 . . . 62 I HD11 . 16177 1 652 . 1 1 69 69 ILE HG12 H 1 0.726 0.007 . . 8 . . . 62 I HG12 . 16177 1 653 . 1 1 69 69 ILE HG21 H 1 0.712 0.011 . . 2 . . . 62 I HG21 . 16177 1 654 . 1 1 69 69 ILE HG22 H 1 0.712 0.011 . . 2 . . . 62 I HG21 . 16177 1 655 . 1 1 69 69 ILE HG23 H 1 0.712 0.011 . . 2 . . . 62 I HG21 . 16177 1 656 . 1 1 69 69 ILE CA C 13 65.690 0.115 . . 4 . . . 62 I CA . 16177 1 657 . 1 1 69 69 ILE CB C 13 37.689 0.167 . . 4 . . . 62 I CB . 16177 1 658 . 1 1 69 69 ILE CD1 C 13 14.102 0.073 . . 5 . . . 62 I CD1 . 16177 1 659 . 1 1 69 69 ILE CG2 C 13 18.060 0.067 . . 8 . . . 62 I CG2 . 16177 1 660 . 1 1 69 69 ILE N N 15 119.618 0.053 . . 26 . . . 62 I N . 16177 1 661 . 1 1 70 70 ASP H H 1 7.953 0.009 . . 25 . . . 63 D H . 16177 1 662 . 1 1 70 70 ASP HA H 1 4.295 0.010 . . 11 . . . 63 D HA . 16177 1 663 . 1 1 70 70 ASP HB2 H 1 2.645 0.016 . . 6 . . . 63 D HB2 . 16177 1 664 . 1 1 70 70 ASP HB3 H 1 2.566 0.007 . . 4 . . . 63 D HB3 . 16177 1 665 . 1 1 70 70 ASP CA C 13 58.157 0.082 . . 10 . . . 63 D CA . 16177 1 666 . 1 1 70 70 ASP CB C 13 40.509 0.129 . . 5 . . . 63 D CB . 16177 1 667 . 1 1 70 70 ASP N N 15 120.861 0.061 . . 23 . . . 63 D N . 16177 1 668 . 1 1 71 71 GLU H H 1 7.754 0.005 . . 19 . . . 64 E H . 16177 1 669 . 1 1 71 71 GLU HA H 1 3.933 0.059 . . 14 . . . 64 E HA . 16177 1 670 . 1 1 71 71 GLU HB2 H 1 2.125 0.007 . . 8 . . . 64 E HB2 . 16177 1 671 . 1 1 71 71 GLU HB3 H 1 2.224 0.009 . . 2 . . . 64 E HB3 . 16177 1 672 . 1 1 71 71 GLU HG2 H 1 2.312 0.007 . . 9 . . . 64 E HG2 . 16177 1 673 . 1 1 71 71 GLU HG3 H 1 2.161 0.005 . . 4 . . . 64 E HG3 . 16177 1 674 . 1 1 71 71 GLU CA C 13 60.149 0.058 . . 11 . . . 64 E CA . 16177 1 675 . 1 1 71 71 GLU CB C 13 30.228 0.079 . . 7 . . . 64 E CB . 16177 1 676 . 1 1 71 71 GLU CG C 13 36.439 0.079 . . 7 . . . 64 E CG . 16177 1 677 . 1 1 71 71 GLU N N 15 120.017 0.072 . . 19 . . . 64 E N . 16177 1 678 . 1 1 72 72 ILE H H 1 8.011 0.008 . . 14 . . . 65 I H . 16177 1 679 . 1 1 72 72 ILE HA H 1 3.735 0.010 . . 11 . . . 65 I HA . 16177 1 680 . 1 1 72 72 ILE HB H 1 1.865 0.010 . . 9 . . . 65 I HB . 16177 1 681 . 1 1 72 72 ILE HD11 H 1 0.657 0.009 . . 6 . . . 65 I HD11 . 16177 1 682 . 1 1 72 72 ILE HD12 H 1 0.657 0.009 . . 6 . . . 65 I HD11 . 16177 1 683 . 1 1 72 72 ILE HD13 H 1 0.657 0.009 . . 6 . . . 65 I HD11 . 16177 1 684 . 1 1 72 72 ILE HG12 H 1 1.009 0.009 . . 3 . . . 65 I HG12 . 16177 1 685 . 1 1 72 72 ILE HG13 H 1 0.858 0.01 . . 1 . . . 65 I HG13 . 16177 1 686 . 1 1 72 72 ILE HG21 H 1 0.856 0.01 . . 1 . . . 65 I HG21 . 16177 1 687 . 1 1 72 72 ILE HG22 H 1 0.856 0.01 . . 1 . . . 65 I HG21 . 16177 1 688 . 1 1 72 72 ILE HG23 H 1 0.856 0.01 . . 1 . . . 65 I HG21 . 16177 1 689 . 1 1 72 72 ILE CA C 13 65.984 0.142 . . 10 . . . 65 I CA . 16177 1 690 . 1 1 72 72 ILE CB C 13 39.280 0.147 . . 7 . . . 65 I CB . 16177 1 691 . 1 1 72 72 ILE CD1 C 13 14.770 0.060 . . 2 . . . 65 I CD1 . 16177 1 692 . 1 1 72 72 ILE N N 15 119.194 0.102 . . 14 . . . 65 I N . 16177 1 693 . 1 1 73 73 SER H H 1 8.647 0.019 . . 21 . . . 66 S H . 16177 1 694 . 1 1 73 73 SER HA H 1 4.022 0.006 . . 4 . . . 66 S HA . 16177 1 695 . 1 1 73 73 SER HB2 H 1 3.855 0.01 . . 1 . . . 66 S HB2 . 16177 1 696 . 1 1 73 73 SER CA C 13 63.017 0.205 . . 3 . . . 66 S CA . 16177 1 697 . 1 1 73 73 SER CB C 13 63.493 0.3 . . 1 . . . 66 S CB . 16177 1 698 . 1 1 73 73 SER N N 15 114.894 0.031 . . 19 . . . 66 S N . 16177 1 699 . 1 1 74 74 LYS H H 1 7.459 0.010 . . 14 . . . 67 K H . 16177 1 700 . 1 1 74 74 LYS HA H 1 4.025 0.012 . . 13 . . . 67 K HA . 16177 1 701 . 1 1 74 74 LYS HB2 H 1 1.830 0.011 . . 8 . . . 67 K HB2 . 16177 1 702 . 1 1 74 74 LYS HB3 H 1 1.921 0.002 . . 2 . . . 67 K HB3 . 16177 1 703 . 1 1 74 74 LYS HD2 H 1 1.607 0.001 . . 2 . . . 67 K HD2 . 16177 1 704 . 1 1 74 74 LYS HE2 H 1 2.886 0.004 . . 2 . . . 67 K HE2 . 16177 1 705 . 1 1 74 74 LYS HG2 H 1 1.601 0.002 . . 2 . . . 67 K HG2 . 16177 1 706 . 1 1 74 74 LYS HG3 H 1 1.613 0.001 . . 2 . . . 67 K HG3 . 16177 1 707 . 1 1 74 74 LYS CA C 13 59.185 0.287 . . 11 . . . 67 K CA . 16177 1 708 . 1 1 74 74 LYS CB C 13 32.981 0.048 . . 6 . . . 67 K CB . 16177 1 709 . 1 1 74 74 LYS CD C 13 29.742 0.082 . . 2 . . . 67 K CD . 16177 1 710 . 1 1 74 74 LYS CE C 13 42.767 0.3 . . 1 . . . 67 K CE . 16177 1 711 . 1 1 74 74 LYS CG C 13 25.661 0.3 . . 1 . . . 67 K CG . 16177 1 712 . 1 1 74 74 LYS N N 15 119.071 0.057 . . 13 . . . 67 K N . 16177 1 713 . 1 1 75 75 ARG H H 1 7.436 0.006 . . 25 . . . 68 R H . 16177 1 714 . 1 1 75 75 ARG HA H 1 4.071 0.009 . . 5 . . . 68 R HA . 16177 1 715 . 1 1 75 75 ARG HB2 H 1 1.788 0.008 . . 5 . . . 68 R HB2 . 16177 1 716 . 1 1 75 75 ARG HB3 H 1 1.762 0.01 . . 1 . . . 68 R HB3 . 16177 1 717 . 1 1 75 75 ARG HD2 H 1 3.000 0.003 . . 6 . . . 68 R HD2 . 16177 1 718 . 1 1 75 75 ARG HD3 H 1 3.106 0.011 . . 5 . . . 68 R HD3 . 16177 1 719 . 1 1 75 75 ARG HG3 H 1 1.314 0.014 . . 3 . . . 68 R HG3 . 16177 1 720 . 1 1 75 75 ARG CA C 13 58.494 0.061 . . 3 . . . 68 R CA . 16177 1 721 . 1 1 75 75 ARG CB C 13 31.226 0.054 . . 4 . . . 68 R CB . 16177 1 722 . 1 1 75 75 ARG CD C 13 44.305 0.040 . . 9 . . . 68 R CD . 16177 1 723 . 1 1 75 75 ARG CG C 13 28.201 0.3 . . 1 . . . 68 R CG . 16177 1 724 . 1 1 75 75 ARG N N 15 115.607 0.125 . . 25 . . . 68 R N . 16177 1 725 . 1 1 76 76 PHE H H 1 7.604 0.006 . . 19 . . . 69 F H . 16177 1 726 . 1 1 76 76 PHE HA H 1 3.911 0.016 . . 5 . . . 69 F HA . 16177 1 727 . 1 1 76 76 PHE HB2 H 1 2.421 0.005 . . 6 . . . 69 F HB2 . 16177 1 728 . 1 1 76 76 PHE HB3 H 1 2.178 0.01 . . 1 . . . 69 F HB3 . 16177 1 729 . 1 1 76 76 PHE CA C 13 60.829 0.137 . . 6 . . . 69 F CA . 16177 1 730 . 1 1 76 76 PHE CB C 13 41.653 0.111 . . 5 . . . 69 F CB . 16177 1 731 . 1 1 76 76 PHE N N 15 116.463 0.067 . . 18 . . . 69 F N . 16177 1 732 . 1 1 77 77 PHE H H 1 8.161 0.009 . . 21 . . . 70 F H . 16177 1 733 . 1 1 77 77 PHE HA H 1 5.047 0.007 . . 7 . . . 70 F HA . 16177 1 734 . 1 1 77 77 PHE HB2 H 1 3.086 0.008 . . 5 . . . 70 F HB2 . 16177 1 735 . 1 1 77 77 PHE HB3 H 1 2.896 0.009 . . 3 . . . 70 F HB3 . 16177 1 736 . 1 1 77 77 PHE CA C 13 55.257 0.103 . . 4 . . . 70 F CA . 16177 1 737 . 1 1 77 77 PHE CB C 13 39.633 0.074 . . 4 . . . 70 F CB . 16177 1 738 . 1 1 77 77 PHE N N 15 117.192 0.115 . . 21 . . . 70 F N . 16177 1 739 . 1 1 78 78 PRO HA H 1 4.417 0.006 . . 10 . . . 71 P HA . 16177 1 740 . 1 1 78 78 PRO HB2 H 1 2.251 0.006 . . 8 . . . 71 P HB2 . 16177 1 741 . 1 1 78 78 PRO HB3 H 1 1.859 0.006 . . 5 . . . 71 P HB3 . 16177 1 742 . 1 1 78 78 PRO HD2 H 1 3.275 0.010 . . 8 . . . 71 P HD2 . 16177 1 743 . 1 1 78 78 PRO HD3 H 1 3.496 0.009 . . 3 . . . 71 P HD3 . 16177 1 744 . 1 1 78 78 PRO HG2 H 1 0.842 0.01 . . 1 . . . 71 P HG2 . 16177 1 745 . 1 1 78 78 PRO CA C 13 63.937 0.053 . . 8 . . . 71 P CA . 16177 1 746 . 1 1 78 78 PRO CB C 13 32.547 0.061 . . 7 . . . 71 P CB . 16177 1 747 . 1 1 78 78 PRO CD C 13 50.747 0.054 . . 6 . . . 71 P CD . 16177 1 748 . 1 1 78 78 PRO CG C 13 27.658 0.3 . . 1 . . . 71 P CG . 16177 1 749 . 1 1 79 79 ALA H H 1 8.223 0.006 . . 24 . . . 72 A H . 16177 1 750 . 1 1 79 79 ALA HA H 1 4.280 0.004 . . 3 . . . 72 A HA . 16177 1 751 . 1 1 79 79 ALA HB1 H 1 1.324 0.002 . . 3 . . . 72 A HB1 . 16177 1 752 . 1 1 79 79 ALA HB2 H 1 1.324 0.002 . . 3 . . . 72 A HB1 . 16177 1 753 . 1 1 79 79 ALA HB3 H 1 1.324 0.002 . . 3 . . . 72 A HB1 . 16177 1 754 . 1 1 79 79 ALA CA C 13 52.807 0.036 . . 4 . . . 72 A CA . 16177 1 755 . 1 1 79 79 ALA CB C 13 19.768 0.038 . . 4 . . . 72 A CB . 16177 1 756 . 1 1 79 79 ALA N N 15 123.839 0.049 . . 24 . . . 72 A N . 16177 1 757 . 1 1 80 80 LYS H H 1 7.689 0.006 . . 14 . . . 73 K H . 16177 1 758 . 1 1 80 80 LYS CA C 13 58.129 0.3 . . 1 . . . 73 K CA . 16177 1 759 . 1 1 80 80 LYS CB C 13 34.404 0.3 . . 1 . . . 73 K CB . 16177 1 760 . 1 1 80 80 LYS N N 15 125.559 0.041 . . 13 . . . 73 K N . 16177 1 stop_ save_