data_19444 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19444 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for murine norovirus CR6 NS1/2 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-20 _Entry.Accession_date 2013-08-20 _Entry.Last_release_date 2014-11-21 _Entry.Original_release_date 2014-11-21 _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 . _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 Brendan Borin . . . 19444 2 Andrzej Krezel . M. . 19444 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' . 19444 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Norovirus, NS1/2, NMR' . 19444 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19444 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 109 19444 '15N chemical shifts' 52 19444 '1H chemical shifts' 379 19444 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 . . 2014-11-21 2013-08-20 original author . 19444 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19436 'murine norovirus NS1/2 D94E mutant' 19444 BMRB 19439 'murine norovirus NS1/2 CW3 WT' 19444 PDB 2mcd 'murine norovirus NS1/2 D94E mutant' 19444 PDB 2mch 'murine norovirus NS1/2 CW3 WT' 19444 PDB 2mck 'BMRB Entry Tracking System' 19444 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19444 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24273131 _Citation.Full_citation . _Citation.Title 'Murine norovirus protein NS1/2 aspartate to glutamate mutation sufficient for persistence reorients sidechain of surface exposed tryptophan within a novel structured domain' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 82 _Citation.Journal_issue 7 _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 1200 _Citation.Page_last 1209 _Citation.Year 2014 _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 Brendan Borin . N. . 19444 1 2 Wei Tang . . . 19444 1 3 Timothy Nice . J. . 19444 1 4 Broc McCune . T. . 19444 1 5 Herbert Virgin . W. . 19444 1 6 Andrzej Krezel . M. . 19444 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19444 _Assembly.ID 1 _Assembly.Name 'murine norovirus CR6 NS1/2 protein' _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 'murine norovirus CR6 NS1/2 protein' 1 $entity A . yes native no no . . . 19444 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19444 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; MRGSHHHHHHGSGALAALHA DGPHAGLPVTRSDARVLIFN DWEERKRSEPWLRLDMSDKA IFRRYPHLR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'MRGSHHHHHHGS is a non-native affinity tag. The remainder represents residues 58-114 of the native protein.' _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 69 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8028.164 _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 no PDB 2MCK . "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Murine Norovirus Cr6 Ns1/2 Protein" . . . . . 100.00 69 100.00 100.00 6.73e-41 . . . . 19444 1 2 no GB ABU55606 . "polyprotein [Murine norovirus GV/CR6/2005/USA]" . . . . . 82.61 1687 100.00 100.00 2.02e-29 . . . . 19444 1 3 no GB AEY83582 . "polyprotein [Murine norovirus GV/CR6/2005/USA]" . . . . . 82.61 1687 100.00 100.00 2.02e-29 . . . . 19444 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 46 MET . 19444 1 2 47 ARG . 19444 1 3 48 GLY . 19444 1 4 49 SER . 19444 1 5 50 HIS . 19444 1 6 51 HIS . 19444 1 7 52 HIS . 19444 1 8 53 HIS . 19444 1 9 54 HIS . 19444 1 10 55 HIS . 19444 1 11 56 GLY . 19444 1 12 57 SER . 19444 1 13 58 GLY . 19444 1 14 59 ALA . 19444 1 15 60 LEU . 19444 1 16 61 ALA . 19444 1 17 62 ALA . 19444 1 18 63 LEU . 19444 1 19 64 HIS . 19444 1 20 65 ALA . 19444 1 21 66 ASP . 19444 1 22 67 GLY . 19444 1 23 68 PRO . 19444 1 24 69 HIS . 19444 1 25 70 ALA . 19444 1 26 71 GLY . 19444 1 27 72 LEU . 19444 1 28 73 PRO . 19444 1 29 74 VAL . 19444 1 30 75 THR . 19444 1 31 76 ARG . 19444 1 32 77 SER . 19444 1 33 78 ASP . 19444 1 34 79 ALA . 19444 1 35 80 ARG . 19444 1 36 81 VAL . 19444 1 37 82 LEU . 19444 1 38 83 ILE . 19444 1 39 84 PHE . 19444 1 40 85 ASN . 19444 1 41 86 ASP . 19444 1 42 87 TRP . 19444 1 43 88 GLU . 19444 1 44 89 GLU . 19444 1 45 90 ARG . 19444 1 46 91 LYS . 19444 1 47 92 ARG . 19444 1 48 93 SER . 19444 1 49 94 GLU . 19444 1 50 95 PRO . 19444 1 51 96 TRP . 19444 1 52 97 LEU . 19444 1 53 98 ARG . 19444 1 54 99 LEU . 19444 1 55 100 ASP . 19444 1 56 101 MET . 19444 1 57 102 SER . 19444 1 58 103 ASP . 19444 1 59 104 LYS . 19444 1 60 105 ALA . 19444 1 61 106 ILE . 19444 1 62 107 PHE . 19444 1 63 108 ARG . 19444 1 64 109 ARG . 19444 1 65 110 TYR . 19444 1 66 111 PRO . 19444 1 67 112 HIS . 19444 1 68 113 LEU . 19444 1 69 114 ARG . 19444 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 19444 1 . ARG 2 2 19444 1 . GLY 3 3 19444 1 . SER 4 4 19444 1 . HIS 5 5 19444 1 . HIS 6 6 19444 1 . HIS 7 7 19444 1 . HIS 8 8 19444 1 . HIS 9 9 19444 1 . HIS 10 10 19444 1 . GLY 11 11 19444 1 . SER 12 12 19444 1 . GLY 13 13 19444 1 . ALA 14 14 19444 1 . LEU 15 15 19444 1 . ALA 16 16 19444 1 . ALA 17 17 19444 1 . LEU 18 18 19444 1 . HIS 19 19 19444 1 . ALA 20 20 19444 1 . ASP 21 21 19444 1 . GLY 22 22 19444 1 . PRO 23 23 19444 1 . HIS 24 24 19444 1 . ALA 25 25 19444 1 . GLY 26 26 19444 1 . LEU 27 27 19444 1 . PRO 28 28 19444 1 . VAL 29 29 19444 1 . THR 30 30 19444 1 . ARG 31 31 19444 1 . SER 32 32 19444 1 . ASP 33 33 19444 1 . ALA 34 34 19444 1 . ARG 35 35 19444 1 . VAL 36 36 19444 1 . LEU 37 37 19444 1 . ILE 38 38 19444 1 . PHE 39 39 19444 1 . ASN 40 40 19444 1 . ASP 41 41 19444 1 . TRP 42 42 19444 1 . GLU 43 43 19444 1 . GLU 44 44 19444 1 . ARG 45 45 19444 1 . LYS 46 46 19444 1 . ARG 47 47 19444 1 . SER 48 48 19444 1 . GLU 49 49 19444 1 . PRO 50 50 19444 1 . TRP 51 51 19444 1 . LEU 52 52 19444 1 . ARG 53 53 19444 1 . LEU 54 54 19444 1 . ASP 55 55 19444 1 . MET 56 56 19444 1 . SER 57 57 19444 1 . ASP 58 58 19444 1 . LYS 59 59 19444 1 . ALA 60 60 19444 1 . ILE 61 61 19444 1 . PHE 62 62 19444 1 . ARG 63 63 19444 1 . ARG 64 64 19444 1 . TYR 65 65 19444 1 . PRO 66 66 19444 1 . HIS 67 67 19444 1 . LEU 68 68 19444 1 . ARG 69 69 19444 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 19444 _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 $entity . 142786 organism . norovirus norovirus . . virus . norovirus . . . . . . . . . . . . . . . . . NS1/2 . . . . 19444 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 19444 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-BNK . . . . . . 19444 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19444 _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 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19444 1 2 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 19444 1 3 entity 'natural abundance' . . 1 $entity . . 0.5 . . mM . . . . 19444 1 4 DSS 'natural abundance' . . . . . . 0 . . mM . . . . 19444 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19444 _Sample.ID 2 _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 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19444 2 2 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 19444 2 3 entity '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 0.5 . . mM . . . . 19444 2 4 DSS 'natural abundance' . . . . . . 0 . . mM . . . . 19444 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19444 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 . pH 19444 1 pressure 1 . atm 19444 1 temperature 273 . K 19444 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19444 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19444 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19444 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19444 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19444 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19444 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19444 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19444 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19444 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19444 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19444 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 19444 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19444 _Software.ID 5 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19444 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19444 5 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19444 _Software.ID 6 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19444 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19444 6 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19444 _Software.ID 7 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 19444 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19444 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600 _NMR_spectrometer.Entry_ID 19444 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800 _NMR_spectrometer.Entry_ID 19444 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_900 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 900 _NMR_spectrometer.Entry_ID 19444 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 19444 _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 1 600 Bruker Avance . 600 . . . 19444 1 2 800 Bruker Avance . 800 . . . 19444 1 3 900 Bruker Avance . 900 . . . 19444 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 19444 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19444 1 2 CBCANH no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19444 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19444 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19444 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 19444 _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 . . . . . . . . . 19444 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19444 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19444 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 19444 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19444 1 2 CBCANH . . . 19444 1 3 '2D 1H-1H NOESY' . . . 19444 1 4 '2D 1H-1H TOCSY' . . . 19444 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 13 13 GLY CA C 13 45.299 0.000 . 1 . . . A 58 GLY CA . 19444 1 2 . 1 1 14 14 ALA H H 1 7.997 0.002 . 1 . . . A 59 ALA H . 19444 1 3 . 1 1 14 14 ALA HA H 1 4.284 0.006 . 1 . . . A 59 ALA HA . 19444 1 4 . 1 1 14 14 ALA HB1 H 1 1.332 0.007 . 1 . . . A 59 ALA HB1 . 19444 1 5 . 1 1 14 14 ALA HB2 H 1 1.332 0.007 . 1 . . . A 59 ALA HB2 . 19444 1 6 . 1 1 14 14 ALA HB3 H 1 1.332 0.007 . 1 . . . A 59 ALA HB3 . 19444 1 7 . 1 1 14 14 ALA CA C 13 52.296 0.000 . 1 . . . A 59 ALA CA . 19444 1 8 . 1 1 14 14 ALA CB C 13 19.633 0.003 . 1 . . . A 59 ALA CB . 19444 1 9 . 1 1 14 14 ALA N N 15 123.352 0.031 . 1 . . . A 59 ALA N . 19444 1 10 . 1 1 15 15 LEU H H 1 8.169 0.002 . 1 . . . A 60 LEU H . 19444 1 11 . 1 1 15 15 LEU HA H 1 4.453 0.006 . 1 . . . A 60 LEU HA . 19444 1 12 . 1 1 15 15 LEU HB2 H 1 1.569 0.009 . 2 . . . A 60 LEU HB2 . 19444 1 13 . 1 1 15 15 LEU HB3 H 1 1.501 0.009 . 2 . . . A 60 LEU HB3 . 19444 1 14 . 1 1 15 15 LEU HD11 H 1 0.888 0.000 . 2 . . . A 60 LEU HD11 . 19444 1 15 . 1 1 15 15 LEU HD12 H 1 0.888 0.000 . 2 . . . A 60 LEU HD12 . 19444 1 16 . 1 1 15 15 LEU HD13 H 1 0.888 0.000 . 2 . . . A 60 LEU HD13 . 19444 1 17 . 1 1 15 15 LEU HD21 H 1 0.837 0.000 . 2 . . . A 60 LEU HD21 . 19444 1 18 . 1 1 15 15 LEU HD22 H 1 0.837 0.000 . 2 . . . A 60 LEU HD22 . 19444 1 19 . 1 1 15 15 LEU HD23 H 1 0.837 0.000 . 2 . . . A 60 LEU HD23 . 19444 1 20 . 1 1 15 15 LEU CA C 13 54.287 0.002 . 1 . . . A 60 LEU CA . 19444 1 21 . 1 1 15 15 LEU CB C 13 43.255 0.002 . 1 . . . A 60 LEU CB . 19444 1 22 . 1 1 15 15 LEU N N 15 120.985 0.019 . 1 . . . A 60 LEU N . 19444 1 23 . 1 1 16 16 ALA H H 1 8.445 0.003 . 1 . . . A 61 ALA H . 19444 1 24 . 1 1 16 16 ALA HA H 1 4.497 0.013 . 1 . . . A 61 ALA HA . 19444 1 25 . 1 1 16 16 ALA HB1 H 1 1.296 0.009 . 1 . . . A 61 ALA HB1 . 19444 1 26 . 1 1 16 16 ALA HB2 H 1 1.296 0.009 . 1 . . . A 61 ALA HB2 . 19444 1 27 . 1 1 16 16 ALA HB3 H 1 1.296 0.009 . 1 . . . A 61 ALA HB3 . 19444 1 28 . 1 1 16 16 ALA CA C 13 51.227 0.008 . 1 . . . A 61 ALA CA . 19444 1 29 . 1 1 16 16 ALA CB C 13 20.176 0.029 . 1 . . . A 61 ALA CB . 19444 1 30 . 1 1 16 16 ALA N N 15 125.303 0.015 . 1 . . . A 61 ALA N . 19444 1 31 . 1 1 17 17 ALA H H 1 8.583 0.002 . 1 . . . A 62 ALA H . 19444 1 32 . 1 1 17 17 ALA HA H 1 4.316 0.010 . 1 . . . A 62 ALA HA . 19444 1 33 . 1 1 17 17 ALA HB1 H 1 1.309 0.011 . 1 . . . A 62 ALA HB1 . 19444 1 34 . 1 1 17 17 ALA HB2 H 1 1.309 0.011 . 1 . . . A 62 ALA HB2 . 19444 1 35 . 1 1 17 17 ALA HB3 H 1 1.309 0.011 . 1 . . . A 62 ALA HB3 . 19444 1 36 . 1 1 17 17 ALA CA C 13 52.009 0.000 . 1 . . . A 62 ALA CA . 19444 1 37 . 1 1 17 17 ALA CB C 13 18.985 0.012 . 1 . . . A 62 ALA CB . 19444 1 38 . 1 1 17 17 ALA N N 15 127.804 0.027 . 1 . . . A 62 ALA N . 19444 1 39 . 1 1 18 18 LEU H H 1 8.077 0.004 . 1 . . . A 63 LEU H . 19444 1 40 . 1 1 18 18 LEU HA H 1 4.884 0.011 . 1 . . . A 63 LEU HA . 19444 1 41 . 1 1 18 18 LEU HB2 H 1 1.589 0.007 . 2 . . . A 63 LEU HB2 . 19444 1 42 . 1 1 18 18 LEU HB3 H 1 1.300 0.009 . 2 . . . A 63 LEU HB3 . 19444 1 43 . 1 1 18 18 LEU HG H 1 1.534 0.007 . 1 . . . A 63 LEU HG . 19444 1 44 . 1 1 18 18 LEU HD11 H 1 0.838 0.007 . 2 . . . A 63 LEU HD11 . 19444 1 45 . 1 1 18 18 LEU HD12 H 1 0.838 0.007 . 2 . . . A 63 LEU HD12 . 19444 1 46 . 1 1 18 18 LEU HD13 H 1 0.838 0.007 . 2 . . . A 63 LEU HD13 . 19444 1 47 . 1 1 18 18 LEU HD21 H 1 0.559 0.010 . 2 . . . A 63 LEU HD21 . 19444 1 48 . 1 1 18 18 LEU HD22 H 1 0.559 0.010 . 2 . . . A 63 LEU HD22 . 19444 1 49 . 1 1 18 18 LEU HD23 H 1 0.559 0.010 . 2 . . . A 63 LEU HD23 . 19444 1 50 . 1 1 18 18 LEU CA C 13 51.892 0.062 . 1 . . . A 63 LEU CA . 19444 1 51 . 1 1 18 18 LEU CB C 13 44.132 0.026 . 1 . . . A 63 LEU CB . 19444 1 52 . 1 1 18 18 LEU N N 15 120.096 0.029 . 1 . . . A 63 LEU N . 19444 1 53 . 1 1 19 19 HIS H H 1 8.629 0.002 . 1 . . . A 64 HIS H . 19444 1 54 . 1 1 19 19 HIS HA H 1 4.240 0.010 . 1 . . . A 64 HIS HA . 19444 1 55 . 1 1 19 19 HIS HB2 H 1 3.281 0.012 . 2 . . . A 64 HIS HB2 . 19444 1 56 . 1 1 19 19 HIS HB3 H 1 3.041 0.006 . 2 . . . A 64 HIS HB3 . 19444 1 57 . 1 1 19 19 HIS HD2 H 1 6.734 0.007 . 1 . . . A 64 HIS HD2 . 19444 1 58 . 1 1 19 19 HIS HE1 H 1 7.973 0.000 . 1 . . . A 64 HIS HE1 . 19444 1 59 . 1 1 19 19 HIS CA C 13 58.026 0.000 . 1 . . . A 64 HIS CA . 19444 1 60 . 1 1 19 19 HIS CB C 13 31.338 0.000 . 1 . . . A 64 HIS CB . 19444 1 61 . 1 1 19 19 HIS N N 15 122.245 0.015 . 1 . . . A 64 HIS N . 19444 1 62 . 1 1 20 20 ALA HA H 1 4.350 0.006 . 1 . . . A 65 ALA HA . 19444 1 63 . 1 1 20 20 ALA HB1 H 1 1.485 0.007 . 1 . . . A 65 ALA HB1 . 19444 1 64 . 1 1 20 20 ALA HB2 H 1 1.485 0.007 . 1 . . . A 65 ALA HB2 . 19444 1 65 . 1 1 20 20 ALA HB3 H 1 1.485 0.007 . 1 . . . A 65 ALA HB3 . 19444 1 66 . 1 1 20 20 ALA CA C 13 53.349 0.000 . 1 . . . A 65 ALA CA . 19444 1 67 . 1 1 20 20 ALA CB C 13 19.718 0.000 . 1 . . . A 65 ALA CB . 19444 1 68 . 1 1 21 21 ASP H H 1 7.869 0.003 . 1 . . . A 66 ASP H . 19444 1 69 . 1 1 21 21 ASP HA H 1 4.689 0.007 . 1 . . . A 66 ASP HA . 19444 1 70 . 1 1 21 21 ASP HB2 H 1 2.806 0.007 . 2 . . . A 66 ASP HB2 . 19444 1 71 . 1 1 21 21 ASP HB3 H 1 2.806 0.007 . 2 . . . A 66 ASP HB3 . 19444 1 72 . 1 1 21 21 ASP CA C 13 52.522 0.011 . 1 . . . A 66 ASP CA . 19444 1 73 . 1 1 21 21 ASP CB C 13 42.751 0.006 . 1 . . . A 66 ASP CB . 19444 1 74 . 1 1 21 21 ASP N N 15 115.211 0.031 . 1 . . . A 66 ASP N . 19444 1 75 . 1 1 22 22 GLY H H 1 8.441 0.004 . 1 . . . A 67 GLY H . 19444 1 76 . 1 1 22 22 GLY HA2 H 1 4.474 0.000 . 2 . . . A 67 GLY HA2 . 19444 1 77 . 1 1 22 22 GLY HA3 H 1 3.815 0.009 . 2 . . . A 67 GLY HA3 . 19444 1 78 . 1 1 22 22 GLY CA C 13 45.266 0.000 . 1 . . . A 67 GLY CA . 19444 1 79 . 1 1 22 22 GLY N N 15 105.349 0.021 . 1 . . . A 67 GLY N . 19444 1 80 . 1 1 23 23 PRO HA H 1 4.119 0.007 . 1 . . . A 68 PRO HA . 19444 1 81 . 1 1 23 23 PRO HB2 H 1 1.100 0.001 . 2 . . . A 68 PRO HB2 . 19444 1 82 . 1 1 23 23 PRO HB3 H 1 2.073 0.001 . 2 . . . A 68 PRO HB3 . 19444 1 83 . 1 1 23 23 PRO HG2 H 1 1.348 0.006 . 2 . . . A 68 PRO HG2 . 19444 1 84 . 1 1 23 23 PRO HG3 H 1 1.812 0.001 . 2 . . . A 68 PRO HG3 . 19444 1 85 . 1 1 23 23 PRO HD2 H 1 3.582 0.006 . 2 . . . A 68 PRO HD2 . 19444 1 86 . 1 1 23 23 PRO HD3 H 1 3.398 0.002 . 2 . . . A 68 PRO HD3 . 19444 1 87 . 1 1 23 23 PRO CA C 13 64.204 0.000 . 1 . . . A 68 PRO CA . 19444 1 88 . 1 1 23 23 PRO CB C 13 31.521 0.000 . 1 . . . A 68 PRO CB . 19444 1 89 . 1 1 24 24 HIS H H 1 8.503 0.004 . 1 . . . A 69 HIS H . 19444 1 90 . 1 1 24 24 HIS HA H 1 4.685 0.007 . 1 . . . A 69 HIS HA . 19444 1 91 . 1 1 24 24 HIS HB2 H 1 2.557 0.011 . 2 . . . A 69 HIS HB2 . 19444 1 92 . 1 1 24 24 HIS HB3 H 1 2.162 0.005 . 2 . . . A 69 HIS HB3 . 19444 1 93 . 1 1 24 24 HIS HD2 H 1 6.579 0.000 . 1 . . . A 69 HIS HD2 . 19444 1 94 . 1 1 24 24 HIS HE1 H 1 7.669 0.000 . 1 . . . A 69 HIS HE1 . 19444 1 95 . 1 1 24 24 HIS CA C 13 52.986 0.006 . 1 . . . A 69 HIS CA . 19444 1 96 . 1 1 24 24 HIS CB C 13 29.477 0.008 . 1 . . . A 69 HIS CB . 19444 1 97 . 1 1 24 24 HIS N N 15 116.893 0.021 . 1 . . . A 69 HIS N . 19444 1 98 . 1 1 25 25 ALA H H 1 6.892 0.003 . 1 . . . A 70 ALA H . 19444 1 99 . 1 1 25 25 ALA HA H 1 3.567 0.009 . 1 . . . A 70 ALA HA . 19444 1 100 . 1 1 25 25 ALA HB1 H 1 1.194 0.009 . 1 . . . A 70 ALA HB1 . 19444 1 101 . 1 1 25 25 ALA HB2 H 1 1.194 0.009 . 1 . . . A 70 ALA HB2 . 19444 1 102 . 1 1 25 25 ALA HB3 H 1 1.194 0.009 . 1 . . . A 70 ALA HB3 . 19444 1 103 . 1 1 25 25 ALA CA C 13 53.779 0.001 . 1 . . . A 70 ALA CA . 19444 1 104 . 1 1 25 25 ALA CB C 13 18.200 0.001 . 1 . . . A 70 ALA CB . 19444 1 105 . 1 1 25 25 ALA N N 15 120.705 0.030 . 1 . . . A 70 ALA N . 19444 1 106 . 1 1 26 26 GLY H H 1 9.144 0.002 . 1 . . . A 71 GLY H . 19444 1 107 . 1 1 26 26 GLY HA2 H 1 4.246 0.011 . 2 . . . A 71 GLY HA2 . 19444 1 108 . 1 1 26 26 GLY HA3 H 1 3.698 0.010 . 2 . . . A 71 GLY HA3 . 19444 1 109 . 1 1 26 26 GLY CA C 13 45.346 0.012 . 1 . . . A 71 GLY CA . 19444 1 110 . 1 1 26 26 GLY N N 15 109.407 0.023 . 1 . . . A 71 GLY N . 19444 1 111 . 1 1 27 27 LEU H H 1 8.255 0.003 . 1 . . . A 72 LEU H . 19444 1 112 . 1 1 27 27 LEU HA H 1 4.860 0.008 . 1 . . . A 72 LEU HA . 19444 1 113 . 1 1 27 27 LEU HB2 H 1 2.023 0.011 . 2 . . . A 72 LEU HB2 . 19444 1 114 . 1 1 27 27 LEU HB3 H 1 1.143 0.006 . 2 . . . A 72 LEU HB3 . 19444 1 115 . 1 1 27 27 LEU HG H 1 1.488 0.009 . 1 . . . A 72 LEU HG . 19444 1 116 . 1 1 27 27 LEU HD11 H 1 0.750 0.006 . 2 . . . A 72 LEU HD11 . 19444 1 117 . 1 1 27 27 LEU HD12 H 1 0.750 0.006 . 2 . . . A 72 LEU HD12 . 19444 1 118 . 1 1 27 27 LEU HD13 H 1 0.750 0.006 . 2 . . . A 72 LEU HD13 . 19444 1 119 . 1 1 27 27 LEU HD21 H 1 1.147 0.001 . 2 . . . A 72 LEU HD21 . 19444 1 120 . 1 1 27 27 LEU HD22 H 1 1.147 0.001 . 2 . . . A 72 LEU HD22 . 19444 1 121 . 1 1 27 27 LEU HD23 H 1 1.147 0.001 . 2 . . . A 72 LEU HD23 . 19444 1 122 . 1 1 27 27 LEU CA C 13 52.076 0.000 . 1 . . . A 72 LEU CA . 19444 1 123 . 1 1 27 27 LEU CB C 13 41.464 0.000 . 1 . . . A 72 LEU CB . 19444 1 124 . 1 1 27 27 LEU N N 15 119.969 0.019 . 1 . . . A 72 LEU N . 19444 1 125 . 1 1 28 28 PRO HA H 1 4.838 0.002 . 1 . . . A 73 PRO HA . 19444 1 126 . 1 1 28 28 PRO HB2 H 1 1.629 0.006 . 2 . . . A 73 PRO HB2 . 19444 1 127 . 1 1 28 28 PRO HB3 H 1 1.870 0.006 . 2 . . . A 73 PRO HB3 . 19444 1 128 . 1 1 28 28 PRO HG2 H 1 1.324 0.004 . 2 . . . A 73 PRO HG2 . 19444 1 129 . 1 1 28 28 PRO HG3 H 1 0.706 0.001 . 2 . . . A 73 PRO HG3 . 19444 1 130 . 1 1 28 28 PRO HD2 H 1 3.500 0.005 . 2 . . . A 73 PRO HD2 . 19444 1 131 . 1 1 28 28 PRO HD3 H 1 3.236 0.002 . 2 . . . A 73 PRO HD3 . 19444 1 132 . 1 1 28 28 PRO CA C 13 61.510 0.000 . 1 . . . A 73 PRO CA . 19444 1 133 . 1 1 28 28 PRO CB C 13 31.407 0.000 . 1 . . . A 73 PRO CB . 19444 1 134 . 1 1 29 29 VAL H H 1 7.729 0.002 . 1 . . . A 74 VAL H . 19444 1 135 . 1 1 29 29 VAL HA H 1 3.489 0.009 . 1 . . . A 74 VAL HA . 19444 1 136 . 1 1 29 29 VAL HB H 1 1.911 0.011 . 1 . . . A 74 VAL HB . 19444 1 137 . 1 1 29 29 VAL HG11 H 1 0.792 0.006 . 2 . . . A 74 VAL HG11 . 19444 1 138 . 1 1 29 29 VAL HG12 H 1 0.792 0.006 . 2 . . . A 74 VAL HG12 . 19444 1 139 . 1 1 29 29 VAL HG13 H 1 0.792 0.006 . 2 . . . A 74 VAL HG13 . 19444 1 140 . 1 1 29 29 VAL HG21 H 1 0.095 0.009 . 2 . . . A 74 VAL HG21 . 19444 1 141 . 1 1 29 29 VAL HG22 H 1 0.095 0.009 . 2 . . . A 74 VAL HG22 . 19444 1 142 . 1 1 29 29 VAL HG23 H 1 0.095 0.009 . 2 . . . A 74 VAL HG23 . 19444 1 143 . 1 1 29 29 VAL CA C 13 65.653 0.001 . 1 . . . A 74 VAL CA . 19444 1 144 . 1 1 29 29 VAL CB C 13 31.323 0.000 . 1 . . . A 74 VAL CB . 19444 1 145 . 1 1 29 29 VAL N N 15 121.438 0.016 . 1 . . . A 74 VAL N . 19444 1 146 . 1 1 30 30 THR H H 1 8.763 0.005 . 1 . . . A 75 THR H . 19444 1 147 . 1 1 30 30 THR HA H 1 5.015 0.005 . 1 . . . A 75 THR HA . 19444 1 148 . 1 1 30 30 THR HB H 1 4.704 0.002 . 1 . . . A 75 THR HB . 19444 1 149 . 1 1 30 30 THR HG21 H 1 1.265 0.007 . 1 . . . A 75 THR HG21 . 19444 1 150 . 1 1 30 30 THR HG22 H 1 1.265 0.007 . 1 . . . A 75 THR HG22 . 19444 1 151 . 1 1 30 30 THR HG23 H 1 1.265 0.007 . 1 . . . A 75 THR HG23 . 19444 1 152 . 1 1 30 30 THR CA C 13 59.822 0.000 . 1 . . . A 75 THR CA . 19444 1 153 . 1 1 30 30 THR CB C 13 74.087 0.000 . 1 . . . A 75 THR CB . 19444 1 154 . 1 1 30 30 THR N N 15 108.826 0.019 . 1 . . . A 75 THR N . 19444 1 155 . 1 1 31 31 ARG HA H 1 3.930 0.007 . 1 . . . A 76 ARG HA . 19444 1 156 . 1 1 31 31 ARG HB2 H 1 2.082 0.006 . 2 . . . A 76 ARG HB2 . 19444 1 157 . 1 1 31 31 ARG HB3 H 1 2.082 0.006 . 2 . . . A 76 ARG HB3 . 19444 1 158 . 1 1 31 31 ARG HG2 H 1 1.888 0.002 . 2 . . . A 76 ARG HG2 . 19444 1 159 . 1 1 31 31 ARG HG3 H 1 1.888 0.002 . 2 . . . A 76 ARG HG3 . 19444 1 160 . 1 1 32 32 SER H H 1 8.231 0.003 . 1 . . . A 77 SER H . 19444 1 161 . 1 1 32 32 SER HA H 1 4.133 0.006 . 1 . . . A 77 SER HA . 19444 1 162 . 1 1 32 32 SER HB2 H 1 3.864 0.005 . 2 . . . A 77 SER HB2 . 19444 1 163 . 1 1 32 32 SER HB3 H 1 3.864 0.005 . 2 . . . A 77 SER HB3 . 19444 1 164 . 1 1 32 32 SER CA C 13 60.600 0.000 . 1 . . . A 77 SER CA . 19444 1 165 . 1 1 32 32 SER CB C 13 62.378 0.094 . 1 . . . A 77 SER CB . 19444 1 166 . 1 1 32 32 SER N N 15 114.493 0.020 . 1 . . . A 77 SER N . 19444 1 167 . 1 1 33 33 ASP H H 1 7.388 0.007 . 1 . . . A 78 ASP H . 19444 1 168 . 1 1 33 33 ASP HA H 1 4.408 0.006 . 1 . . . A 78 ASP HA . 19444 1 169 . 1 1 33 33 ASP HB2 H 1 3.017 0.010 . 2 . . . A 78 ASP HB2 . 19444 1 170 . 1 1 33 33 ASP HB3 H 1 2.711 0.008 . 2 . . . A 78 ASP HB3 . 19444 1 171 . 1 1 33 33 ASP CA C 13 58.079 0.013 . 1 . . . A 78 ASP CA . 19444 1 172 . 1 1 33 33 ASP CB C 13 43.334 0.003 . 1 . . . A 78 ASP CB . 19444 1 173 . 1 1 33 33 ASP N N 15 120.698 0.042 . 1 . . . A 78 ASP N . 19444 1 174 . 1 1 34 34 ALA H H 1 7.873 0.002 . 1 . . . A 79 ALA H . 19444 1 175 . 1 1 34 34 ALA HA H 1 3.724 0.010 . 1 . . . A 79 ALA HA . 19444 1 176 . 1 1 34 34 ALA HB1 H 1 1.418 0.009 . 1 . . . A 79 ALA HB1 . 19444 1 177 . 1 1 34 34 ALA HB2 H 1 1.418 0.009 . 1 . . . A 79 ALA HB2 . 19444 1 178 . 1 1 34 34 ALA HB3 H 1 1.418 0.009 . 1 . . . A 79 ALA HB3 . 19444 1 179 . 1 1 34 34 ALA CA C 13 54.901 0.037 . 1 . . . A 79 ALA CA . 19444 1 180 . 1 1 34 34 ALA CB C 13 19.746 0.004 . 1 . . . A 79 ALA CB . 19444 1 181 . 1 1 34 34 ALA N N 15 120.570 0.020 . 1 . . . A 79 ALA N . 19444 1 182 . 1 1 35 35 ARG H H 1 8.117 0.002 . 1 . . . A 80 ARG H . 19444 1 183 . 1 1 35 35 ARG HA H 1 3.808 0.009 . 1 . . . A 80 ARG HA . 19444 1 184 . 1 1 35 35 ARG HB2 H 1 2.100 0.008 . 2 . . . A 80 ARG HB2 . 19444 1 185 . 1 1 35 35 ARG HB3 H 1 1.976 0.002 . 2 . . . A 80 ARG HB3 . 19444 1 186 . 1 1 35 35 ARG HG2 H 1 1.535 0.000 . 2 . . . A 80 ARG HG2 . 19444 1 187 . 1 1 35 35 ARG HG3 H 1 1.535 0.000 . 2 . . . A 80 ARG HG3 . 19444 1 188 . 1 1 35 35 ARG CA C 13 61.567 0.006 . 1 . . . A 80 ARG CA . 19444 1 189 . 1 1 35 35 ARG CB C 13 30.431 0.068 . 1 . . . A 80 ARG CB . 19444 1 190 . 1 1 35 35 ARG N N 15 116.347 0.014 . 1 . . . A 80 ARG N . 19444 1 191 . 1 1 36 36 VAL H H 1 7.373 0.006 . 1 . . . A 81 VAL H . 19444 1 192 . 1 1 36 36 VAL HA H 1 3.668 0.006 . 1 . . . A 81 VAL HA . 19444 1 193 . 1 1 36 36 VAL HB H 1 2.324 0.011 . 1 . . . A 81 VAL HB . 19444 1 194 . 1 1 36 36 VAL HG11 H 1 1.048 0.018 . 2 . . . A 81 VAL HG11 . 19444 1 195 . 1 1 36 36 VAL HG12 H 1 1.048 0.018 . 2 . . . A 81 VAL HG12 . 19444 1 196 . 1 1 36 36 VAL HG13 H 1 1.048 0.018 . 2 . . . A 81 VAL HG13 . 19444 1 197 . 1 1 36 36 VAL HG21 H 1 0.937 0.009 . 2 . . . A 81 VAL HG21 . 19444 1 198 . 1 1 36 36 VAL HG22 H 1 0.937 0.009 . 2 . . . A 81 VAL HG22 . 19444 1 199 . 1 1 36 36 VAL HG23 H 1 0.937 0.009 . 2 . . . A 81 VAL HG23 . 19444 1 200 . 1 1 36 36 VAL CA C 13 66.913 0.002 . 1 . . . A 81 VAL CA . 19444 1 201 . 1 1 36 36 VAL CB C 13 31.772 0.024 . 1 . . . A 81 VAL CB . 19444 1 202 . 1 1 36 36 VAL N N 15 119.158 0.019 . 1 . . . A 81 VAL N . 19444 1 203 . 1 1 37 37 LEU H H 1 7.589 0.004 . 1 . . . A 82 LEU H . 19444 1 204 . 1 1 37 37 LEU HA H 1 4.112 0.012 . 1 . . . A 82 LEU HA . 19444 1 205 . 1 1 37 37 LEU HB2 H 1 2.167 0.010 . 2 . . . A 82 LEU HB2 . 19444 1 206 . 1 1 37 37 LEU HB3 H 1 1.631 0.009 . 2 . . . A 82 LEU HB3 . 19444 1 207 . 1 1 37 37 LEU HG H 1 1.818 0.007 . 1 . . . A 82 LEU HG . 19444 1 208 . 1 1 37 37 LEU HD11 H 1 0.808 0.005 . 2 . . . A 82 LEU HD11 . 19444 1 209 . 1 1 37 37 LEU HD12 H 1 0.808 0.005 . 2 . . . A 82 LEU HD12 . 19444 1 210 . 1 1 37 37 LEU HD13 H 1 0.808 0.005 . 2 . . . A 82 LEU HD13 . 19444 1 211 . 1 1 37 37 LEU HD21 H 1 0.915 0.006 . 2 . . . A 82 LEU HD21 . 19444 1 212 . 1 1 37 37 LEU HD22 H 1 0.915 0.006 . 2 . . . A 82 LEU HD22 . 19444 1 213 . 1 1 37 37 LEU HD23 H 1 0.915 0.006 . 2 . . . A 82 LEU HD23 . 19444 1 214 . 1 1 37 37 LEU CA C 13 58.255 0.005 . 1 . . . A 82 LEU CA . 19444 1 215 . 1 1 37 37 LEU CB C 13 41.504 0.012 . 1 . . . A 82 LEU CB . 19444 1 216 . 1 1 37 37 LEU N N 15 118.515 0.022 . 1 . . . A 82 LEU N . 19444 1 217 . 1 1 38 38 ILE H H 1 8.755 0.002 . 1 . . . A 83 ILE H . 19444 1 218 . 1 1 38 38 ILE HA H 1 3.774 0.009 . 1 . . . A 83 ILE HA . 19444 1 219 . 1 1 38 38 ILE HB H 1 1.913 0.010 . 1 . . . A 83 ILE HB . 19444 1 220 . 1 1 38 38 ILE HG12 H 1 2.179 0.011 . 2 . . . A 83 ILE HG12 . 19444 1 221 . 1 1 38 38 ILE HG13 H 1 1.161 0.006 . 2 . . . A 83 ILE HG13 . 19444 1 222 . 1 1 38 38 ILE HG21 H 1 0.977 0.008 . 1 . . . A 83 ILE HG21 . 19444 1 223 . 1 1 38 38 ILE HG22 H 1 0.977 0.008 . 1 . . . A 83 ILE HG22 . 19444 1 224 . 1 1 38 38 ILE HG23 H 1 0.977 0.008 . 1 . . . A 83 ILE HG23 . 19444 1 225 . 1 1 38 38 ILE HD11 H 1 0.901 0.004 . 1 . . . A 83 ILE HD11 . 19444 1 226 . 1 1 38 38 ILE HD12 H 1 0.901 0.004 . 1 . . . A 83 ILE HD12 . 19444 1 227 . 1 1 38 38 ILE HD13 H 1 0.901 0.004 . 1 . . . A 83 ILE HD13 . 19444 1 228 . 1 1 38 38 ILE CA C 13 65.831 0.002 . 1 . . . A 83 ILE CA . 19444 1 229 . 1 1 38 38 ILE CB C 13 38.588 0.000 . 1 . . . A 83 ILE CB . 19444 1 230 . 1 1 38 38 ILE N N 15 121.181 0.024 . 1 . . . A 83 ILE N . 19444 1 231 . 1 1 39 39 PHE H H 1 8.683 0.002 . 1 . . . A 84 PHE H . 19444 1 232 . 1 1 39 39 PHE HA H 1 4.162 0.009 . 1 . . . A 84 PHE HA . 19444 1 233 . 1 1 39 39 PHE HB2 H 1 3.394 0.013 . 2 . . . A 84 PHE HB2 . 19444 1 234 . 1 1 39 39 PHE HB3 H 1 3.311 0.012 . 2 . . . A 84 PHE HB3 . 19444 1 235 . 1 1 39 39 PHE HD1 H 1 7.311 0.011 . 3 . . . A 84 PHE HD1 . 19444 1 236 . 1 1 39 39 PHE HD2 H 1 7.311 0.011 . 3 . . . A 84 PHE HD2 . 19444 1 237 . 1 1 39 39 PHE HE1 H 1 7.389 0.002 . 3 . . . A 84 PHE HE1 . 19444 1 238 . 1 1 39 39 PHE HE2 H 1 7.389 0.002 . 3 . . . A 84 PHE HE2 . 19444 1 239 . 1 1 39 39 PHE CA C 13 62.656 0.005 . 1 . . . A 84 PHE CA . 19444 1 240 . 1 1 39 39 PHE CB C 13 39.064 0.017 . 1 . . . A 84 PHE CB . 19444 1 241 . 1 1 39 39 PHE N N 15 123.192 0.019 . 1 . . . A 84 PHE N . 19444 1 242 . 1 1 40 40 ASN H H 1 8.892 0.002 . 1 . . . A 85 ASN H . 19444 1 243 . 1 1 40 40 ASN HA H 1 4.465 0.007 . 1 . . . A 85 ASN HA . 19444 1 244 . 1 1 40 40 ASN HB2 H 1 3.007 0.012 . 2 . . . A 85 ASN HB2 . 19444 1 245 . 1 1 40 40 ASN HB3 H 1 2.928 0.006 . 2 . . . A 85 ASN HB3 . 19444 1 246 . 1 1 40 40 ASN CA C 13 56.147 0.049 . 1 . . . A 85 ASN CA . 19444 1 247 . 1 1 40 40 ASN CB C 13 37.903 0.055 . 1 . . . A 85 ASN CB . 19444 1 248 . 1 1 40 40 ASN N N 15 118.056 0.027 . 1 . . . A 85 ASN N . 19444 1 249 . 1 1 41 41 ASP H H 1 8.146 0.002 . 1 . . . A 86 ASP H . 19444 1 250 . 1 1 41 41 ASP HA H 1 4.452 0.009 . 1 . . . A 86 ASP HA . 19444 1 251 . 1 1 41 41 ASP HB2 H 1 2.888 0.008 . 2 . . . A 86 ASP HB2 . 19444 1 252 . 1 1 41 41 ASP HB3 H 1 2.798 0.009 . 2 . . . A 86 ASP HB3 . 19444 1 253 . 1 1 41 41 ASP CA C 13 57.297 0.000 . 1 . . . A 86 ASP CA . 19444 1 254 . 1 1 41 41 ASP CB C 13 42.267 0.000 . 1 . . . A 86 ASP CB . 19444 1 255 . 1 1 41 41 ASP N N 15 120.374 0.021 . 1 . . . A 86 ASP N . 19444 1 256 . 1 1 42 42 TRP H H 1 8.121 0.004 . 1 . . . A 87 TRP H . 19444 1 257 . 1 1 42 42 TRP HA H 1 3.957 0.012 . 1 . . . A 87 TRP HA . 19444 1 258 . 1 1 42 42 TRP HB2 H 1 3.232 0.008 . 2 . . . A 87 TRP HB2 . 19444 1 259 . 1 1 42 42 TRP HB3 H 1 3.457 0.013 . 2 . . . A 87 TRP HB3 . 19444 1 260 . 1 1 42 42 TRP HD1 H 1 6.744 0.006 . 1 . . . A 87 TRP HD1 . 19444 1 261 . 1 1 42 42 TRP HE1 H 1 9.381 0.002 . 1 . . . A 87 TRP HE1 . 19444 1 262 . 1 1 42 42 TRP HE3 H 1 7.015 0.008 . 1 . . . A 87 TRP HE3 . 19444 1 263 . 1 1 42 42 TRP HZ2 H 1 7.435 0.004 . 1 . . . A 87 TRP HZ2 . 19444 1 264 . 1 1 42 42 TRP CA C 13 61.787 0.000 . 1 . . . A 87 TRP CA . 19444 1 265 . 1 1 42 42 TRP CB C 13 27.946 0.000 . 1 . . . A 87 TRP CB . 19444 1 266 . 1 1 42 42 TRP N N 15 121.401 0.000 . 1 . . . A 87 TRP N . 19444 1 267 . 1 1 42 42 TRP NE1 N 15 128.263 0.000 . 1 . . . A 87 TRP NE1 . 19444 1 268 . 1 1 43 43 GLU H H 1 8.613 0.002 . 1 . . . A 88 GLU H . 19444 1 269 . 1 1 43 43 GLU HA H 1 2.946 0.010 . 1 . . . A 88 GLU HA . 19444 1 270 . 1 1 43 43 GLU HB2 H 1 1.875 0.003 . 2 . . . A 88 GLU HB2 . 19444 1 271 . 1 1 43 43 GLU HB3 H 1 1.811 0.008 . 2 . . . A 88 GLU HB3 . 19444 1 272 . 1 1 43 43 GLU HG2 H 1 2.035 0.008 . 2 . . . A 88 GLU HG2 . 19444 1 273 . 1 1 43 43 GLU HG3 H 1 1.913 0.008 . 2 . . . A 88 GLU HG3 . 19444 1 274 . 1 1 43 43 GLU CA C 13 59.670 0.028 . 1 . . . A 88 GLU CA . 19444 1 275 . 1 1 43 43 GLU CB C 13 29.540 0.000 . 1 . . . A 88 GLU CB . 19444 1 276 . 1 1 43 43 GLU N N 15 117.779 0.017 . 1 . . . A 88 GLU N . 19444 1 277 . 1 1 44 44 GLU H H 1 7.456 0.003 . 1 . . . A 89 GLU H . 19444 1 278 . 1 1 44 44 GLU HA H 1 4.001 0.010 . 1 . . . A 89 GLU HA . 19444 1 279 . 1 1 44 44 GLU HB2 H 1 2.122 0.014 . 2 . . . A 89 GLU HB2 . 19444 1 280 . 1 1 44 44 GLU HB3 H 1 2.079 0.008 . 2 . . . A 89 GLU HB3 . 19444 1 281 . 1 1 44 44 GLU HG2 H 1 2.287 0.008 . 2 . . . A 89 GLU HG2 . 19444 1 282 . 1 1 44 44 GLU HG3 H 1 2.250 0.006 . 2 . . . A 89 GLU HG3 . 19444 1 283 . 1 1 44 44 GLU CA C 13 58.490 0.000 . 1 . . . A 89 GLU CA . 19444 1 284 . 1 1 44 44 GLU CB C 13 29.888 0.075 . 1 . . . A 89 GLU CB . 19444 1 285 . 1 1 44 44 GLU N N 15 116.209 0.034 . 1 . . . A 89 GLU N . 19444 1 286 . 1 1 45 45 ARG H H 1 8.134 0.004 . 1 . . . A 90 ARG H . 19444 1 287 . 1 1 45 45 ARG HA H 1 3.953 0.009 . 1 . . . A 90 ARG HA . 19444 1 288 . 1 1 45 45 ARG HB2 H 1 1.820 0.000 . 2 . . . A 90 ARG HB2 . 19444 1 289 . 1 1 45 45 ARG HB3 H 1 1.761 0.008 . 2 . . . A 90 ARG HB3 . 19444 1 290 . 1 1 45 45 ARG HG2 H 1 1.502 0.000 . 2 . . . A 90 ARG HG2 . 19444 1 291 . 1 1 45 45 ARG HG3 H 1 1.502 0.000 . 2 . . . A 90 ARG HG3 . 19444 1 292 . 1 1 45 45 ARG CA C 13 58.577 0.000 . 1 . . . A 90 ARG CA . 19444 1 293 . 1 1 45 45 ARG CB C 13 31.731 0.015 . 1 . . . A 90 ARG CB . 19444 1 294 . 1 1 45 45 ARG N N 15 119.957 0.023 . 1 . . . A 90 ARG N . 19444 1 295 . 1 1 46 46 LYS H H 1 8.325 0.002 . 1 . . . A 91 LYS H . 19444 1 296 . 1 1 46 46 LYS HA H 1 3.672 0.010 . 1 . . . A 91 LYS HA . 19444 1 297 . 1 1 46 46 LYS HB2 H 1 1.222 0.011 . 2 . . . A 91 LYS HB2 . 19444 1 298 . 1 1 46 46 LYS HB3 H 1 0.766 0.008 . 2 . . . A 91 LYS HB3 . 19444 1 299 . 1 1 46 46 LYS HG2 H 1 0.641 0.087 . 2 . . . A 91 LYS HG2 . 19444 1 300 . 1 1 46 46 LYS HG3 H 1 0.641 0.087 . 2 . . . A 91 LYS HG3 . 19444 1 301 . 1 1 46 46 LYS HD2 H 1 0.812 0.001 . 2 . . . A 91 LYS HD2 . 19444 1 302 . 1 1 46 46 LYS HD3 H 1 0.451 0.005 . 2 . . . A 91 LYS HD3 . 19444 1 303 . 1 1 46 46 LYS CA C 13 57.710 0.016 . 1 . . . A 91 LYS CA . 19444 1 304 . 1 1 46 46 LYS CB C 13 30.505 0.000 . 1 . . . A 91 LYS CB . 19444 1 305 . 1 1 46 46 LYS N N 15 118.871 0.027 . 1 . . . A 91 LYS N . 19444 1 306 . 1 1 47 47 ARG H H 1 7.069 0.003 . 1 . . . A 92 ARG H . 19444 1 307 . 1 1 47 47 ARG HA H 1 3.875 0.007 . 1 . . . A 92 ARG HA . 19444 1 308 . 1 1 47 47 ARG HB2 H 1 1.772 0.010 . 2 . . . A 92 ARG HB2 . 19444 1 309 . 1 1 47 47 ARG HB3 H 1 1.726 0.010 . 2 . . . A 92 ARG HB3 . 19444 1 310 . 1 1 47 47 ARG HG2 H 1 1.518 0.013 . 2 . . . A 92 ARG HG2 . 19444 1 311 . 1 1 47 47 ARG HG3 H 1 1.518 0.013 . 2 . . . A 92 ARG HG3 . 19444 1 312 . 1 1 47 47 ARG HD2 H 1 3.178 0.001 . 2 . . . A 92 ARG HD2 . 19444 1 313 . 1 1 47 47 ARG HD3 H 1 3.178 0.001 . 2 . . . A 92 ARG HD3 . 19444 1 314 . 1 1 47 47 ARG CA C 13 58.881 0.000 . 1 . . . A 92 ARG CA . 19444 1 315 . 1 1 47 47 ARG CB C 13 29.785 0.007 . 1 . . . A 92 ARG CB . 19444 1 316 . 1 1 47 47 ARG N N 15 117.453 0.027 . 1 . . . A 92 ARG N . 19444 1 317 . 1 1 48 48 SER H H 1 7.427 0.003 . 1 . . . A 93 SER H . 19444 1 318 . 1 1 48 48 SER HA H 1 4.513 0.007 . 1 . . . A 93 SER HA . 19444 1 319 . 1 1 48 48 SER HB2 H 1 3.916 0.000 . 2 . . . A 93 SER HB2 . 19444 1 320 . 1 1 48 48 SER HB3 H 1 3.839 0.000 . 2 . . . A 93 SER HB3 . 19444 1 321 . 1 1 48 48 SER CA C 13 58.762 0.009 . 1 . . . A 93 SER CA . 19444 1 322 . 1 1 48 48 SER CB C 13 64.164 0.033 . 1 . . . A 93 SER CB . 19444 1 323 . 1 1 48 48 SER N N 15 110.842 0.017 . 1 . . . A 93 SER N . 19444 1 324 . 1 1 49 49 GLU H H 1 7.629 0.004 . 1 . . . A 94 GLU H . 19444 1 325 . 1 1 49 49 GLU HA H 1 3.677 0.009 . 1 . . . A 94 GLU HA . 19444 1 326 . 1 1 49 49 GLU HB2 H 1 1.498 0.005 . 2 . . . A 94 GLU HB2 . 19444 1 327 . 1 1 49 49 GLU HB3 H 1 0.966 0.003 . 2 . . . A 94 GLU HB3 . 19444 1 328 . 1 1 49 49 GLU HG2 H 1 2.024 0.000 . 2 . . . A 94 GLU HG2 . 19444 1 329 . 1 1 49 49 GLU HG3 H 1 1.945 0.002 . 2 . . . A 94 GLU HG3 . 19444 1 330 . 1 1 49 49 GLU CA C 13 52.886 0.000 . 1 . . . A 94 GLU CA . 19444 1 331 . 1 1 49 49 GLU CB C 13 30.054 0.000 . 1 . . . A 94 GLU CB . 19444 1 332 . 1 1 49 49 GLU N N 15 121.732 0.028 . 1 . . . A 94 GLU N . 19444 1 333 . 1 1 50 50 PRO HA H 1 4.308 0.010 . 1 . . . A 95 PRO HA . 19444 1 334 . 1 1 50 50 PRO HB2 H 1 1.860 0.011 . 2 . . . A 95 PRO HB2 . 19444 1 335 . 1 1 50 50 PRO HB3 H 1 2.227 0.000 . 2 . . . A 95 PRO HB3 . 19444 1 336 . 1 1 50 50 PRO HG2 H 1 1.900 0.001 . 2 . . . A 95 PRO HG2 . 19444 1 337 . 1 1 50 50 PRO HG3 H 1 2.959 0.004 . 2 . . . A 95 PRO HG3 . 19444 1 338 . 1 1 50 50 PRO HD2 H 1 3.256 0.006 . 2 . . . A 95 PRO HD2 . 19444 1 339 . 1 1 50 50 PRO HD3 H 1 3.675 0.004 . 2 . . . A 95 PRO HD3 . 19444 1 340 . 1 1 50 50 PRO CA C 13 64.631 0.000 . 1 . . . A 95 PRO CA . 19444 1 341 . 1 1 50 50 PRO CB C 13 31.484 0.000 . 1 . . . A 95 PRO CB . 19444 1 342 . 1 1 51 51 TRP H H 1 6.840 0.003 . 1 . . . A 96 TRP H . 19444 1 343 . 1 1 51 51 TRP HA H 1 4.655 0.009 . 1 . . . A 96 TRP HA . 19444 1 344 . 1 1 51 51 TRP HB2 H 1 3.398 0.011 . 2 . . . A 96 TRP HB2 . 19444 1 345 . 1 1 51 51 TRP HB3 H 1 3.398 0.011 . 2 . . . A 96 TRP HB3 . 19444 1 346 . 1 1 51 51 TRP HD1 H 1 7.181 0.007 . 1 . . . A 96 TRP HD1 . 19444 1 347 . 1 1 51 51 TRP HE1 H 1 10.729 0.002 . 1 . . . A 96 TRP HE1 . 19444 1 348 . 1 1 51 51 TRP HE3 H 1 7.723 0.000 . 1 . . . A 96 TRP HE3 . 19444 1 349 . 1 1 51 51 TRP HZ2 H 1 7.623 0.006 . 1 . . . A 96 TRP HZ2 . 19444 1 350 . 1 1 51 51 TRP HZ3 H 1 7.324 0.002 . 1 . . . A 96 TRP HZ3 . 19444 1 351 . 1 1 51 51 TRP HH2 H 1 7.411 0.001 . 1 . . . A 96 TRP HH2 . 19444 1 352 . 1 1 51 51 TRP CA C 13 56.766 0.000 . 1 . . . A 96 TRP CA . 19444 1 353 . 1 1 51 51 TRP CB C 13 28.016 0.002 . 1 . . . A 96 TRP CB . 19444 1 354 . 1 1 51 51 TRP N N 15 115.321 0.015 . 1 . . . A 96 TRP N . 19444 1 355 . 1 1 51 51 TRP NE1 N 15 132.383 0.000 . 1 . . . A 96 TRP NE1 . 19444 1 356 . 1 1 52 52 LEU H H 1 7.287 0.003 . 1 . . . A 97 LEU H . 19444 1 357 . 1 1 52 52 LEU HA H 1 4.177 0.009 . 1 . . . A 97 LEU HA . 19444 1 358 . 1 1 52 52 LEU HB2 H 1 1.396 0.011 . 2 . . . A 97 LEU HB2 . 19444 1 359 . 1 1 52 52 LEU HB3 H 1 1.640 0.011 . 2 . . . A 97 LEU HB3 . 19444 1 360 . 1 1 52 52 LEU HG H 1 1.592 0.006 . 1 . . . A 97 LEU HG . 19444 1 361 . 1 1 52 52 LEU HD11 H 1 0.956 0.009 . 2 . . . A 97 LEU HD11 . 19444 1 362 . 1 1 52 52 LEU HD12 H 1 0.956 0.009 . 2 . . . A 97 LEU HD12 . 19444 1 363 . 1 1 52 52 LEU HD13 H 1 0.956 0.009 . 2 . . . A 97 LEU HD13 . 19444 1 364 . 1 1 52 52 LEU HD21 H 1 0.875 0.007 . 2 . . . A 97 LEU HD21 . 19444 1 365 . 1 1 52 52 LEU HD22 H 1 0.875 0.007 . 2 . . . A 97 LEU HD22 . 19444 1 366 . 1 1 52 52 LEU HD23 H 1 0.875 0.007 . 2 . . . A 97 LEU HD23 . 19444 1 367 . 1 1 52 52 LEU CA C 13 56.099 0.023 . 1 . . . A 97 LEU CA . 19444 1 368 . 1 1 52 52 LEU CB C 13 43.228 0.006 . 1 . . . A 97 LEU CB . 19444 1 369 . 1 1 52 52 LEU N N 15 125.159 0.032 . 1 . . . A 97 LEU N . 19444 1 370 . 1 1 53 53 ARG H H 1 8.898 0.003 . 1 . . . A 98 ARG H . 19444 1 371 . 1 1 53 53 ARG HA H 1 4.588 0.007 . 1 . . . A 98 ARG HA . 19444 1 372 . 1 1 53 53 ARG HB2 H 1 1.800 0.007 . 2 . . . A 98 ARG HB2 . 19444 1 373 . 1 1 53 53 ARG HB3 H 1 1.800 0.007 . 2 . . . A 98 ARG HB3 . 19444 1 374 . 1 1 53 53 ARG HG2 H 1 1.655 0.001 . 2 . . . A 98 ARG HG2 . 19444 1 375 . 1 1 53 53 ARG HG3 H 1 1.655 0.001 . 2 . . . A 98 ARG HG3 . 19444 1 376 . 1 1 53 53 ARG CA C 13 55.090 0.000 . 1 . . . A 98 ARG CA . 19444 1 377 . 1 1 53 53 ARG CB C 13 31.336 0.005 . 1 . . . A 98 ARG CB . 19444 1 378 . 1 1 53 53 ARG N N 15 128.515 0.017 . 1 . . . A 98 ARG N . 19444 1 379 . 1 1 54 54 LEU H H 1 8.362 0.003 . 1 . . . A 99 LEU H . 19444 1 380 . 1 1 54 54 LEU HA H 1 3.596 0.009 . 1 . . . A 99 LEU HA . 19444 1 381 . 1 1 54 54 LEU HB2 H 1 -0.983 0.009 . 2 . . . A 99 LEU HB2 . 19444 1 382 . 1 1 54 54 LEU HB3 H 1 0.947 0.008 . 2 . . . A 99 LEU HB3 . 19444 1 383 . 1 1 54 54 LEU HG H 1 0.372 0.024 . 1 . . . A 99 LEU HG . 19444 1 384 . 1 1 54 54 LEU HD11 H 1 0.917 0.005 . 2 . . . A 99 LEU HD11 . 19444 1 385 . 1 1 54 54 LEU HD12 H 1 0.917 0.005 . 2 . . . A 99 LEU HD12 . 19444 1 386 . 1 1 54 54 LEU HD13 H 1 0.917 0.005 . 2 . . . A 99 LEU HD13 . 19444 1 387 . 1 1 54 54 LEU HD21 H 1 0.506 0.005 . 2 . . . A 99 LEU HD21 . 19444 1 388 . 1 1 54 54 LEU HD22 H 1 0.506 0.005 . 2 . . . A 99 LEU HD22 . 19444 1 389 . 1 1 54 54 LEU HD23 H 1 0.506 0.005 . 2 . . . A 99 LEU HD23 . 19444 1 390 . 1 1 54 54 LEU CA C 13 54.578 0.047 . 1 . . . A 99 LEU CA . 19444 1 391 . 1 1 54 54 LEU CB C 13 40.174 0.051 . 1 . . . A 99 LEU CB . 19444 1 392 . 1 1 54 54 LEU N N 15 127.834 0.028 . 1 . . . A 99 LEU N . 19444 1 393 . 1 1 55 55 ASP H H 1 7.998 0.003 . 1 . . . A 100 ASP H . 19444 1 394 . 1 1 55 55 ASP HA H 1 4.712 0.006 . 1 . . . A 100 ASP HA . 19444 1 395 . 1 1 55 55 ASP HB2 H 1 2.782 0.001 . 2 . . . A 100 ASP HB2 . 19444 1 396 . 1 1 55 55 ASP HB3 H 1 2.352 0.005 . 2 . . . A 100 ASP HB3 . 19444 1 397 . 1 1 55 55 ASP CA C 13 53.014 0.017 . 1 . . . A 100 ASP CA . 19444 1 398 . 1 1 55 55 ASP CB C 13 41.398 0.060 . 1 . . . A 100 ASP CB . 19444 1 399 . 1 1 55 55 ASP N N 15 127.038 0.026 . 1 . . . A 100 ASP N . 19444 1 400 . 1 1 56 56 MET H H 1 8.761 0.004 . 1 . . . A 101 MET H . 19444 1 401 . 1 1 56 56 MET HA H 1 4.533 0.008 . 1 . . . A 101 MET HA . 19444 1 402 . 1 1 56 56 MET HB2 H 1 2.092 0.002 . 2 . . . A 101 MET HB2 . 19444 1 403 . 1 1 56 56 MET HB3 H 1 1.943 0.002 . 2 . . . A 101 MET HB3 . 19444 1 404 . 1 1 56 56 MET HG2 H 1 2.316 0.002 . 2 . . . A 101 MET HG2 . 19444 1 405 . 1 1 56 56 MET HG3 H 1 2.237 0.003 . 2 . . . A 101 MET HG3 . 19444 1 406 . 1 1 56 56 MET HE1 H 1 1.974 0.001 . 1 . . . A 101 MET HE1 . 19444 1 407 . 1 1 56 56 MET HE2 H 1 1.974 0.001 . 1 . . . A 101 MET HE2 . 19444 1 408 . 1 1 56 56 MET HE3 H 1 1.974 0.001 . 1 . . . A 101 MET HE3 . 19444 1 409 . 1 1 56 56 MET CA C 13 53.583 0.002 . 1 . . . A 101 MET CA . 19444 1 410 . 1 1 56 56 MET CB C 13 33.400 0.034 . 1 . . . A 101 MET CB . 19444 1 411 . 1 1 56 56 MET N N 15 122.551 0.032 . 1 . . . A 101 MET N . 19444 1 412 . 1 1 57 57 SER H H 1 8.212 0.002 . 1 . . . A 102 SER H . 19444 1 413 . 1 1 57 57 SER HA H 1 4.191 0.001 . 1 . . . A 102 SER HA . 19444 1 414 . 1 1 57 57 SER HB2 H 1 4.143 0.000 . 2 . . . A 102 SER HB2 . 19444 1 415 . 1 1 57 57 SER HB3 H 1 4.143 0.000 . 2 . . . A 102 SER HB3 . 19444 1 416 . 1 1 57 57 SER CA C 13 58.655 0.069 . 1 . . . A 102 SER CA . 19444 1 417 . 1 1 57 57 SER CB C 13 64.764 0.001 . 1 . . . A 102 SER CB . 19444 1 418 . 1 1 57 57 SER N N 15 116.261 0.027 . 1 . . . A 102 SER N . 19444 1 419 . 1 1 58 58 ASP H H 1 8.791 0.002 . 1 . . . A 103 ASP H . 19444 1 420 . 1 1 58 58 ASP HA H 1 3.813 0.012 . 1 . . . A 103 ASP HA . 19444 1 421 . 1 1 58 58 ASP HB2 H 1 2.432 0.005 . 2 . . . A 103 ASP HB2 . 19444 1 422 . 1 1 58 58 ASP HB3 H 1 2.245 0.004 . 2 . . . A 103 ASP HB3 . 19444 1 423 . 1 1 58 58 ASP CA C 13 57.468 0.042 . 1 . . . A 103 ASP CA . 19444 1 424 . 1 1 58 58 ASP CB C 13 38.784 0.007 . 1 . . . A 103 ASP CB . 19444 1 425 . 1 1 58 58 ASP N N 15 121.700 0.031 . 1 . . . A 103 ASP N . 19444 1 426 . 1 1 59 59 LYS H H 1 7.886 0.002 . 1 . . . A 104 LYS H . 19444 1 427 . 1 1 59 59 LYS HA H 1 3.781 0.005 . 1 . . . A 104 LYS HA . 19444 1 428 . 1 1 59 59 LYS HB2 H 1 1.793 0.009 . 2 . . . A 104 LYS HB2 . 19444 1 429 . 1 1 59 59 LYS HB3 H 1 1.717 0.008 . 2 . . . A 104 LYS HB3 . 19444 1 430 . 1 1 59 59 LYS HG2 H 1 1.391 0.001 . 2 . . . A 104 LYS HG2 . 19444 1 431 . 1 1 59 59 LYS HG3 H 1 1.391 0.001 . 2 . . . A 104 LYS HG3 . 19444 1 432 . 1 1 59 59 LYS HD2 H 1 1.532 0.004 . 2 . . . A 104 LYS HD2 . 19444 1 433 . 1 1 59 59 LYS HD3 H 1 1.532 0.004 . 2 . . . A 104 LYS HD3 . 19444 1 434 . 1 1 59 59 LYS CA C 13 59.839 0.014 . 1 . . . A 104 LYS CA . 19444 1 435 . 1 1 59 59 LYS CB C 13 32.172 0.008 . 1 . . . A 104 LYS CB . 19444 1 436 . 1 1 59 59 LYS N N 15 116.308 0.021 . 1 . . . A 104 LYS N . 19444 1 437 . 1 1 60 60 ALA H H 1 7.343 0.002 . 1 . . . A 105 ALA H . 19444 1 438 . 1 1 60 60 ALA HA H 1 3.960 0.009 . 1 . . . A 105 ALA HA . 19444 1 439 . 1 1 60 60 ALA HB1 H 1 1.307 0.010 . 1 . . . A 105 ALA HB1 . 19444 1 440 . 1 1 60 60 ALA HB2 H 1 1.307 0.010 . 1 . . . A 105 ALA HB2 . 19444 1 441 . 1 1 60 60 ALA HB3 H 1 1.307 0.010 . 1 . . . A 105 ALA HB3 . 19444 1 442 . 1 1 60 60 ALA CA C 13 55.038 0.006 . 1 . . . A 105 ALA CA . 19444 1 443 . 1 1 60 60 ALA CB C 13 17.941 0.000 . 1 . . . A 105 ALA CB . 19444 1 444 . 1 1 60 60 ALA N N 15 122.364 0.026 . 1 . . . A 105 ALA N . 19444 1 445 . 1 1 61 61 ILE H H 1 8.124 0.002 . 1 . . . A 106 ILE H . 19444 1 446 . 1 1 61 61 ILE HA H 1 3.478 0.011 . 1 . . . A 106 ILE HA . 19444 1 447 . 1 1 61 61 ILE HB H 1 1.803 0.020 . 1 . . . A 106 ILE HB . 19444 1 448 . 1 1 61 61 ILE HG12 H 1 1.681 0.009 . 2 . . . A 106 ILE HG12 . 19444 1 449 . 1 1 61 61 ILE HG13 H 1 1.681 0.009 . 2 . . . A 106 ILE HG13 . 19444 1 450 . 1 1 61 61 ILE HG21 H 1 0.847 0.010 . 1 . . . A 106 ILE HG21 . 19444 1 451 . 1 1 61 61 ILE HG22 H 1 0.847 0.010 . 1 . . . A 106 ILE HG22 . 19444 1 452 . 1 1 61 61 ILE HG23 H 1 0.847 0.010 . 1 . . . A 106 ILE HG23 . 19444 1 453 . 1 1 61 61 ILE HD11 H 1 0.769 0.009 . 1 . . . A 106 ILE HD11 . 19444 1 454 . 1 1 61 61 ILE HD12 H 1 0.769 0.009 . 1 . . . A 106 ILE HD12 . 19444 1 455 . 1 1 61 61 ILE HD13 H 1 0.769 0.009 . 1 . . . A 106 ILE HD13 . 19444 1 456 . 1 1 61 61 ILE CA C 13 66.198 0.009 . 1 . . . A 106 ILE CA . 19444 1 457 . 1 1 61 61 ILE CB C 13 37.523 0.000 . 1 . . . A 106 ILE CB . 19444 1 458 . 1 1 61 61 ILE N N 15 119.713 0.025 . 1 . . . A 106 ILE N . 19444 1 459 . 1 1 62 62 PHE H H 1 8.448 0.002 . 1 . . . A 107 PHE H . 19444 1 460 . 1 1 62 62 PHE HA H 1 4.446 0.011 . 1 . . . A 107 PHE HA . 19444 1 461 . 1 1 62 62 PHE HB2 H 1 3.180 0.013 . 2 . . . A 107 PHE HB2 . 19444 1 462 . 1 1 62 62 PHE HB3 H 1 3.080 0.019 . 2 . . . A 107 PHE HB3 . 19444 1 463 . 1 1 62 62 PHE HD1 H 1 6.985 0.006 . 3 . . . A 107 PHE HD1 . 19444 1 464 . 1 1 62 62 PHE HD2 H 1 6.985 0.006 . 3 . . . A 107 PHE HD2 . 19444 1 465 . 1 1 62 62 PHE HE1 H 1 7.170 0.004 . 3 . . . A 107 PHE HE1 . 19444 1 466 . 1 1 62 62 PHE HE2 H 1 7.170 0.004 . 3 . . . A 107 PHE HE2 . 19444 1 467 . 1 1 62 62 PHE CA C 13 56.927 0.004 . 1 . . . A 107 PHE CA . 19444 1 468 . 1 1 62 62 PHE CB C 13 37.264 0.008 . 1 . . . A 107 PHE CB . 19444 1 469 . 1 1 62 62 PHE N N 15 117.557 0.017 . 1 . . . A 107 PHE N . 19444 1 470 . 1 1 63 63 ARG H H 1 7.568 0.003 . 1 . . . A 108 ARG H . 19444 1 471 . 1 1 63 63 ARG HA H 1 4.083 0.005 . 1 . . . A 108 ARG HA . 19444 1 472 . 1 1 63 63 ARG HB2 H 1 1.919 0.011 . 2 . . . A 108 ARG HB2 . 19444 1 473 . 1 1 63 63 ARG HB3 H 1 1.874 0.002 . 2 . . . A 108 ARG HB3 . 19444 1 474 . 1 1 63 63 ARG HG2 H 1 1.784 0.004 . 2 . . . A 108 ARG HG2 . 19444 1 475 . 1 1 63 63 ARG HG3 H 1 1.615 0.007 . 2 . . . A 108 ARG HG3 . 19444 1 476 . 1 1 63 63 ARG CA C 13 58.629 0.043 . 1 . . . A 108 ARG CA . 19444 1 477 . 1 1 63 63 ARG CB C 13 30.460 0.028 . 1 . . . A 108 ARG CB . 19444 1 478 . 1 1 63 63 ARG N N 15 117.407 0.023 . 1 . . . A 108 ARG N . 19444 1 479 . 1 1 64 64 ARG H H 1 7.281 0.003 . 1 . . . A 109 ARG H . 19444 1 480 . 1 1 64 64 ARG HA H 1 3.998 0.008 . 1 . . . A 109 ARG HA . 19444 1 481 . 1 1 64 64 ARG HB2 H 1 1.524 0.010 . 2 . . . A 109 ARG HB2 . 19444 1 482 . 1 1 64 64 ARG HB3 H 1 1.217 0.011 . 2 . . . A 109 ARG HB3 . 19444 1 483 . 1 1 64 64 ARG HG2 H 1 1.174 0.002 . 2 . . . A 109 ARG HG2 . 19444 1 484 . 1 1 64 64 ARG HG3 H 1 0.964 0.001 . 2 . . . A 109 ARG HG3 . 19444 1 485 . 1 1 64 64 ARG HD2 H 1 3.058 0.005 . 2 . . . A 109 ARG HD2 . 19444 1 486 . 1 1 64 64 ARG HD3 H 1 2.923 0.002 . 2 . . . A 109 ARG HD3 . 19444 1 487 . 1 1 64 64 ARG CA C 13 57.555 0.005 . 1 . . . A 109 ARG CA . 19444 1 488 . 1 1 64 64 ARG CB C 13 31.587 0.010 . 1 . . . A 109 ARG CB . 19444 1 489 . 1 1 64 64 ARG N N 15 117.561 0.017 . 1 . . . A 109 ARG N . 19444 1 490 . 1 1 65 65 TYR H H 1 8.877 0.004 . 1 . . . A 110 TYR H . 19444 1 491 . 1 1 65 65 TYR HA H 1 5.328 0.009 . 1 . . . A 110 TYR HA . 19444 1 492 . 1 1 65 65 TYR HB2 H 1 3.087 0.010 . 2 . . . A 110 TYR HB2 . 19444 1 493 . 1 1 65 65 TYR HB3 H 1 3.087 0.010 . 2 . . . A 110 TYR HB3 . 19444 1 494 . 1 1 65 65 TYR HD1 H 1 7.307 0.010 . 3 . . . A 110 TYR HD1 . 19444 1 495 . 1 1 65 65 TYR HD2 H 1 7.307 0.010 . 3 . . . A 110 TYR HD2 . 19444 1 496 . 1 1 65 65 TYR HE1 H 1 6.832 0.002 . 3 . . . A 110 TYR HE1 . 19444 1 497 . 1 1 65 65 TYR HE2 H 1 6.832 0.002 . 3 . . . A 110 TYR HE2 . 19444 1 498 . 1 1 65 65 TYR CA C 13 54.502 0.000 . 1 . . . A 110 TYR CA . 19444 1 499 . 1 1 65 65 TYR CB C 13 38.489 0.000 . 1 . . . A 110 TYR CB . 19444 1 500 . 1 1 65 65 TYR N N 15 116.115 0.017 . 1 . . . A 110 TYR N . 19444 1 501 . 1 1 66 66 PRO HA H 1 4.479 0.013 . 1 . . . A 111 PRO HA . 19444 1 502 . 1 1 66 66 PRO HB2 H 1 2.448 0.002 . 2 . . . A 111 PRO HB2 . 19444 1 503 . 1 1 66 66 PRO HB3 H 1 2.080 0.008 . 2 . . . A 111 PRO HB3 . 19444 1 504 . 1 1 66 66 PRO HG3 H 1 2.129 0.012 . 2 . . . A 111 PRO HG3 . 19444 1 505 . 1 1 66 66 PRO HD2 H 1 3.998 0.012 . 2 . . . A 111 PRO HD2 . 19444 1 506 . 1 1 66 66 PRO HD3 H 1 3.350 0.010 . 2 . . . A 111 PRO HD3 . 19444 1 507 . 1 1 66 66 PRO CA C 13 64.793 0.000 . 1 . . . A 111 PRO CA . 19444 1 508 . 1 1 66 66 PRO CB C 13 31.671 0.000 . 1 . . . A 111 PRO CB . 19444 1 509 . 1 1 67 67 HIS H H 1 8.300 0.002 . 1 . . . A 112 HIS H . 19444 1 510 . 1 1 67 67 HIS HA H 1 4.432 0.007 . 1 . . . A 112 HIS HA . 19444 1 511 . 1 1 67 67 HIS HB2 H 1 2.618 0.003 . 2 . . . A 112 HIS HB2 . 19444 1 512 . 1 1 67 67 HIS HB3 H 1 2.471 0.009 . 2 . . . A 112 HIS HB3 . 19444 1 513 . 1 1 67 67 HIS HD2 H 1 6.681 0.001 . 1 . . . A 112 HIS HD2 . 19444 1 514 . 1 1 67 67 HIS HE1 H 1 7.361 0.002 . 1 . . . A 112 HIS HE1 . 19444 1 515 . 1 1 67 67 HIS CA C 13 58.474 0.003 . 1 . . . A 112 HIS CA . 19444 1 516 . 1 1 67 67 HIS CB C 13 28.821 0.007 . 1 . . . A 112 HIS CB . 19444 1 517 . 1 1 67 67 HIS N N 15 116.277 0.023 . 1 . . . A 112 HIS N . 19444 1 518 . 1 1 68 68 LEU H H 1 7.518 0.003 . 1 . . . A 113 LEU H . 19444 1 519 . 1 1 68 68 LEU HA H 1 4.101 0.010 . 1 . . . A 113 LEU HA . 19444 1 520 . 1 1 68 68 LEU HB2 H 1 1.729 0.008 . 2 . . . A 113 LEU HB2 . 19444 1 521 . 1 1 68 68 LEU HB3 H 1 1.457 0.008 . 2 . . . A 113 LEU HB3 . 19444 1 522 . 1 1 68 68 LEU HG H 1 0.494 0.009 . 1 . . . A 113 LEU HG . 19444 1 523 . 1 1 68 68 LEU HD11 H 1 0.503 0.011 . 2 . . . A 113 LEU HD11 . 19444 1 524 . 1 1 68 68 LEU HD12 H 1 0.503 0.011 . 2 . . . A 113 LEU HD12 . 19444 1 525 . 1 1 68 68 LEU HD13 H 1 0.503 0.011 . 2 . . . A 113 LEU HD13 . 19444 1 526 . 1 1 68 68 LEU HD21 H 1 0.060 0.009 . 2 . . . A 113 LEU HD21 . 19444 1 527 . 1 1 68 68 LEU HD22 H 1 0.060 0.009 . 2 . . . A 113 LEU HD22 . 19444 1 528 . 1 1 68 68 LEU HD23 H 1 0.060 0.009 . 2 . . . A 113 LEU HD23 . 19444 1 529 . 1 1 68 68 LEU CA C 13 54.203 0.009 . 1 . . . A 113 LEU CA . 19444 1 530 . 1 1 68 68 LEU CB C 13 41.877 0.042 . 1 . . . A 113 LEU CB . 19444 1 531 . 1 1 68 68 LEU N N 15 120.770 0.022 . 1 . . . A 113 LEU N . 19444 1 532 . 1 1 69 69 ARG H H 1 7.079 0.003 . 1 . . . A 114 ARG H . 19444 1 533 . 1 1 69 69 ARG HA H 1 3.113 0.010 . 1 . . . A 114 ARG HA . 19444 1 534 . 1 1 69 69 ARG HB2 H 1 1.503 0.008 . 2 . . . A 114 ARG HB2 . 19444 1 535 . 1 1 69 69 ARG HB3 H 1 1.260 0.016 . 2 . . . A 114 ARG HB3 . 19444 1 536 . 1 1 69 69 ARG HG2 H 1 1.234 0.013 . 2 . . . A 114 ARG HG2 . 19444 1 537 . 1 1 69 69 ARG HG3 H 1 1.112 0.008 . 2 . . . A 114 ARG HG3 . 19444 1 538 . 1 1 69 69 ARG CA C 13 58.994 0.000 . 1 . . . A 114 ARG CA . 19444 1 539 . 1 1 69 69 ARG CB C 13 30.884 0.000 . 1 . . . A 114 ARG CB . 19444 1 540 . 1 1 69 69 ARG N N 15 125.441 0.022 . 1 . . . A 114 ARG N . 19444 1 stop_ save_