data_16141 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16141 _Entry.Title ; NMR solution structure of the HACS1 SH3 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-01-27 _Entry.Accession_date 2009-01-27 _Entry.Last_release_date 2012-08-07 _Entry.Original_release_date 2012-08-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Logan Donaldson . . . 16141 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'SH3 domain' . 16141 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16141 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 249 16141 '15N chemical shifts' 60 16141 '1H chemical shifts' 388 16141 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 . . 2012-08-07 2009-01-27 original author . 16141 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KEA 'BMRB Entry Tracking System' 16141 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16141 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR structure of the HACS1 SH3 domain' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Logan Donaldson . . . 16141 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16141 _Assembly.ID 1 _Assembly.Name 'HACS1 SH3 domain' _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 'HACS1 SH3 domain' 1 $entity A . yes native no no . . . 16141 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16141 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HACS1 SH3 domain' _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 ; GPFCGRARVHTDFTPSPYDT DSLKIKKGDIIDIICKTPMG MWTGMLNNKVGNFKFIYVDV ISE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7092.297 _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 2KEA . "Nmr Solution Structure Of The Hacs1 Sh3 Domain" . . . . . 100.00 63 100.00 100.00 8.29e-38 . . . . 16141 1 2 no DBJ BAB84358 . "NASH [Rattus norvegicus]" . . . . . 100.00 364 100.00 100.00 7.72e-39 . . . . 16141 1 3 no DBJ BAG54155 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 373 100.00 100.00 4.07e-38 . . . . 16141 1 4 no EMBL CAB90391 . "protein with homology to KIAA0790 [Homo sapiens]" . . . . . 100.00 373 100.00 100.00 3.67e-38 . . . . 16141 1 5 no EMBL CDG37814 . "SAM domain, SH3 domain and nuclear localization signals 1 [Homo sapiens]" . . . . . 100.00 304 100.00 100.00 7.06e-39 . . . . 16141 1 6 no GB AAG23355 . "SAMSN1 [Homo sapiens]" . . . . . 100.00 373 100.00 100.00 3.67e-38 . . . . 16141 1 7 no GB AAG23356 . "SAMSN1 [Mus musculus]" . . . . . 100.00 364 98.41 100.00 1.78e-38 . . . . 16141 1 8 no GB AAH29112 . "SAM domain, SH3 domain and nuclear localization signals 1 [Homo sapiens]" . . . . . 100.00 373 100.00 100.00 3.67e-38 . . . . 16141 1 9 no GB AAI03063 . "SAM domain, SH3 domain and nuclear localization signals 1 [Bos taurus]" . . . . . 100.00 366 100.00 100.00 2.09e-38 . . . . 16141 1 10 no GB AAK07746 . "SH3-SAM adaptor protein [Homo sapiens]" . . . . . 100.00 441 100.00 100.00 5.76e-38 . . . . 16141 1 11 no REF NP_001030481 . "SAM domain-containing protein SAMSN-1 [Bos taurus]" . . . . . 100.00 366 100.00 100.00 2.09e-38 . . . . 16141 1 12 no REF NP_001243299 . "SAM domain-containing protein SAMSN-1 isoform 2 [Homo sapiens]" . . . . . 100.00 441 100.00 100.00 4.70e-38 . . . . 16141 1 13 no REF NP_001273452 . "SAM domain-containing protein SAMSN-1 isoform 3 [Homo sapiens]" . . . . . 100.00 304 100.00 100.00 7.06e-39 . . . . 16141 1 14 no REF NP_071419 . "SAM domain-containing protein SAMSN-1 isoform 1 [Homo sapiens]" . . . . . 100.00 373 100.00 100.00 3.67e-38 . . . . 16141 1 15 no REF NP_570834 . "SAM domain-containing protein SAMSN-1 [Rattus norvegicus]" . . . . . 100.00 372 100.00 100.00 1.10e-38 . . . . 16141 1 16 no SP Q9NSI8 . "RecName: Full=SAM domain-containing protein SAMSN-1; AltName: Full=Hematopoietic adaptor containing SH3 and SAM domains 1; AltN" . . . . . 100.00 373 100.00 100.00 3.67e-38 . . . . 16141 1 17 no TPG DAA33638 . "TPA: SAM domain, SH3 domain and nuclear localization signals 1 [Bos taurus]" . . . . . 100.00 366 100.00 100.00 2.09e-38 . . . . 16141 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 25 GLY . 16141 1 2 26 PRO . 16141 1 3 27 PHE . 16141 1 4 28 CYS . 16141 1 5 29 GLY . 16141 1 6 30 ARG . 16141 1 7 31 ALA . 16141 1 8 32 ARG . 16141 1 9 33 VAL . 16141 1 10 34 HIS . 16141 1 11 35 THR . 16141 1 12 36 ASP . 16141 1 13 37 PHE . 16141 1 14 38 THR . 16141 1 15 39 PRO . 16141 1 16 40 SER . 16141 1 17 41 PRO . 16141 1 18 42 TYR . 16141 1 19 43 ASP . 16141 1 20 44 THR . 16141 1 21 45 ASP . 16141 1 22 46 SER . 16141 1 23 47 LEU . 16141 1 24 48 LYS . 16141 1 25 49 ILE . 16141 1 26 50 LYS . 16141 1 27 51 LYS . 16141 1 28 52 GLY . 16141 1 29 53 ASP . 16141 1 30 54 ILE . 16141 1 31 55 ILE . 16141 1 32 56 ASP . 16141 1 33 57 ILE . 16141 1 34 58 ILE . 16141 1 35 59 CYS . 16141 1 36 60 LYS . 16141 1 37 61 THR . 16141 1 38 62 PRO . 16141 1 39 63 MET . 16141 1 40 64 GLY . 16141 1 41 65 MET . 16141 1 42 66 TRP . 16141 1 43 67 THR . 16141 1 44 68 GLY . 16141 1 45 69 MET . 16141 1 46 70 LEU . 16141 1 47 71 ASN . 16141 1 48 72 ASN . 16141 1 49 73 LYS . 16141 1 50 74 VAL . 16141 1 51 75 GLY . 16141 1 52 76 ASN . 16141 1 53 77 PHE . 16141 1 54 78 LYS . 16141 1 55 79 PHE . 16141 1 56 80 ILE . 16141 1 57 81 TYR . 16141 1 58 82 VAL . 16141 1 59 83 ASP . 16141 1 60 84 VAL . 16141 1 61 85 ILE . 16141 1 62 86 SER . 16141 1 63 87 GLU . 16141 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16141 1 . PRO 2 2 16141 1 . PHE 3 3 16141 1 . CYS 4 4 16141 1 . GLY 5 5 16141 1 . ARG 6 6 16141 1 . ALA 7 7 16141 1 . ARG 8 8 16141 1 . VAL 9 9 16141 1 . HIS 10 10 16141 1 . THR 11 11 16141 1 . ASP 12 12 16141 1 . PHE 13 13 16141 1 . THR 14 14 16141 1 . PRO 15 15 16141 1 . SER 16 16 16141 1 . PRO 17 17 16141 1 . TYR 18 18 16141 1 . ASP 19 19 16141 1 . THR 20 20 16141 1 . ASP 21 21 16141 1 . SER 22 22 16141 1 . LEU 23 23 16141 1 . LYS 24 24 16141 1 . ILE 25 25 16141 1 . LYS 26 26 16141 1 . LYS 27 27 16141 1 . GLY 28 28 16141 1 . ASP 29 29 16141 1 . ILE 30 30 16141 1 . ILE 31 31 16141 1 . ASP 32 32 16141 1 . ILE 33 33 16141 1 . ILE 34 34 16141 1 . CYS 35 35 16141 1 . LYS 36 36 16141 1 . THR 37 37 16141 1 . PRO 38 38 16141 1 . MET 39 39 16141 1 . GLY 40 40 16141 1 . MET 41 41 16141 1 . TRP 42 42 16141 1 . THR 43 43 16141 1 . GLY 44 44 16141 1 . MET 45 45 16141 1 . LEU 46 46 16141 1 . ASN 47 47 16141 1 . ASN 48 48 16141 1 . LYS 49 49 16141 1 . VAL 50 50 16141 1 . GLY 51 51 16141 1 . ASN 52 52 16141 1 . PHE 53 53 16141 1 . LYS 54 54 16141 1 . PHE 55 55 16141 1 . ILE 56 56 16141 1 . TYR 57 57 16141 1 . VAL 58 58 16141 1 . ASP 59 59 16141 1 . VAL 60 60 16141 1 . ILE 61 61 16141 1 . SER 62 62 16141 1 . GLU 63 63 16141 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 16141 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16141 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 16141 _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 K12 BL21(DE3) . . . . . . . . . . . . . . pDEST586 . . . 'His6-MBP-TEV fusion expression vector' . . 16141 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16141 _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 HACS1SH3 '[U-98% 13C; U-98% 15N]' . . 1 $entity . . 0.6 . . mM . . . . 16141 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16141 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16141 1 4 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 16141 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16141 1 6 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16141 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16141 _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' 0.15 . M 16141 1 pH 7.8 . pH 16141 1 pressure 1 . atm 16141 1 temperature 298 . K 16141 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16141 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16141 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16141 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16141 _Software.ID 2 _Software.Name NMRView _Software.Version 5.1 _Software.Details 'custom OS X version' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16141 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 16141 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16141 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version 2.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16141 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16141 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16141 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with Gen3 salt tolerant cold probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model NMRS _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 16141 _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 Varian NMRS . 600 'equipped with Gen3 salt tolerant cold probe' . . 16141 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 16141 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16141 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16141 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16141 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16141 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16141 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16141 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16141 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 16141 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Chemical shifts were analysed with PREDITOR (Wishart laboratory). The following corrections were made: CA = -0.44, CB = 0.41, CO = -0.31, HA = 0.05, N = 1.12, HN = 0.04' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16141 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16141 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16141 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_assignments_hacs1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assignments_hacs1 _Assigned_chem_shift_list.Entry_ID 16141 _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' . . . 16141 1 2 '2D 1H-13C HSQC' . . . 16141 1 3 '3D CBCA(CO)NH' . . . 16141 1 4 '3D C(CO)NH' . . . 16141 1 7 '3D H(CCO)NH' . . . 16141 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $NMRView . . 16141 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO HA H 1 4.50 . . . . . . . 26 PRO HA . 16141 1 2 . 1 1 2 2 PRO HB2 H 1 2.20 . . . . . . . 26 PRO HB1 . 16141 1 3 . 1 1 2 2 PRO HG2 H 1 1.85 . . . . . . . 26 PRO HG1 . 16141 1 4 . 1 1 2 2 PRO C C 13 177.48 . . . . . . . 26 PRO C . 16141 1 5 . 1 1 2 2 PRO CA C 13 61.91 . . . . . . . 26 PRO CA . 16141 1 6 . 1 1 2 2 PRO CB C 13 45.16 . . . . . . . 26 PRO CB . 16141 1 7 . 1 1 2 2 PRO CD C 13 44.37 . . . . . . . 26 PRO CD . 16141 1 8 . 1 1 2 2 PRO CG C 13 26.37 . . . . . . . 26 PRO CG . 16141 1 9 . 1 1 3 3 PHE H H 1 8.79 . . . . . . . 27 PHE HN . 16141 1 10 . 1 1 3 3 PHE HA H 1 5.40 . . . . . . . 27 PHE HA . 16141 1 11 . 1 1 3 3 PHE HB2 H 1 3.66 . . . . . . . 27 PHE HB1 . 16141 1 12 . 1 1 3 3 PHE HB3 H 1 2.90 . . . . . . . 27 PHE HB2 . 16141 1 13 . 1 1 3 3 PHE HD1 H 1 7.16 . . . . . . . 27 PHE HD1 . 16141 1 14 . 1 1 3 3 PHE C C 13 175.34 . . . . . . . 27 PHE C . 16141 1 15 . 1 1 3 3 PHE CA C 13 56.43 . . . . . . . 27 PHE CA . 16141 1 16 . 1 1 3 3 PHE CB C 13 42.19 . . . . . . . 27 PHE CB . 16141 1 17 . 1 1 3 3 PHE N N 15 121.64 . . . . . . . 27 PHE N . 16141 1 18 . 1 1 4 4 CYS H H 1 9.17 . . . . . . . 28 CYS HN . 16141 1 19 . 1 1 4 4 CYS HA H 1 5.14 . . . . . . . 28 CYS HA . 16141 1 20 . 1 1 4 4 CYS HB2 H 1 3.06 . . . . . . . 28 CYS HB1 . 16141 1 21 . 1 1 4 4 CYS HB3 H 1 2.75 . . . . . . . 28 CYS HB2 . 16141 1 22 . 1 1 4 4 CYS C C 13 173.20 . . . . . . . 28 CYS C . 16141 1 23 . 1 1 4 4 CYS CA C 13 55.61 . . . . . . . 28 CYS CA . 16141 1 24 . 1 1 4 4 CYS CB C 13 28.49 . . . . . . . 28 CYS CB . 16141 1 25 . 1 1 4 4 CYS N N 15 117.15 . . . . . . . 28 CYS N . 16141 1 26 . 1 1 5 5 GLY H H 1 7.67 . . . . . . . 29 GLY HN . 16141 1 27 . 1 1 5 5 GLY HA2 H 1 4.52 . . . . . . . 29 GLY HA1 . 16141 1 28 . 1 1 5 5 GLY HA3 H 1 3.99 . . . . . . . 29 GLY HA2 . 16141 1 29 . 1 1 5 5 GLY C C 13 171.69 . . . . . . . 29 GLY C . 16141 1 30 . 1 1 5 5 GLY CA C 13 44.29 . . . . . . . 29 GLY CA . 16141 1 31 . 1 1 5 5 GLY N N 15 110.21 . . . . . . . 29 GLY N . 16141 1 32 . 1 1 6 6 ARG H H 1 8.79 . . . . . . . 30 ARG HN . 16141 1 33 . 1 1 6 6 ARG HA H 1 5.51 . . . . . . . 30 ARG HA . 16141 1 34 . 1 1 6 6 ARG HB2 H 1 1.59 . . . . . . . 30 ARG HB1 . 16141 1 35 . 1 1 6 6 ARG HB3 H 1 1.66 . . . . . . . 30 ARG HB2 . 16141 1 36 . 1 1 6 6 ARG HD2 H 1 3.06 . . . . . . . 30 ARG HD1 . 16141 1 37 . 1 1 6 6 ARG HD3 H 1 3.06 . . . . . . . 30 ARG HD2 . 16141 1 38 . 1 1 6 6 ARG HG2 H 1 0.72 . . . . . . . 30 ARG HG1 . 16141 1 39 . 1 1 6 6 ARG HG3 H 1 0.92 . . . . . . . 30 ARG HG2 . 16141 1 40 . 1 1 6 6 ARG C C 13 173.93 . . . . . . . 30 ARG C . 16141 1 41 . 1 1 6 6 ARG CA C 13 54.80 . . . . . . . 30 ARG CA . 16141 1 42 . 1 1 6 6 ARG CB C 13 35.56 . . . . . . . 30 ARG CB . 16141 1 43 . 1 1 6 6 ARG CD C 13 44.37 . . . . . . . 30 ARG CD . 16141 1 44 . 1 1 6 6 ARG CG C 13 27.37 . . . . . . . 30 ARG CG . 16141 1 45 . 1 1 6 6 ARG N N 15 120.79 . . . . . . . 30 ARG N . 16141 1 46 . 1 1 7 7 ALA H H 1 9.25 . . . . . . . 31 ALA HN . 16141 1 47 . 1 1 7 7 ALA HA H 1 5.40 . . . . . . . 31 ALA HA . 16141 1 48 . 1 1 7 7 ALA HB1 H 1 1.22 . . . . . . . 31 ALA HB1 . 16141 1 49 . 1 1 7 7 ALA HB2 H 1 1.22 . . . . . . . 31 ALA HB1 . 16141 1 50 . 1 1 7 7 ALA HB3 H 1 1.22 . . . . . . . 31 ALA HB1 . 16141 1 51 . 1 1 7 7 ALA C C 13 173.82 . . . . . . . 31 ALA C . 16141 1 52 . 1 1 7 7 ALA CA C 13 49.36 . . . . . . . 31 ALA CA . 16141 1 53 . 1 1 7 7 ALA CB C 13 22.84 . . . . . . . 31 ALA CB . 16141 1 54 . 1 1 7 7 ALA N N 15 124.67 . . . . . . . 31 ALA N . 16141 1 55 . 1 1 8 8 ARG H H 1 9.23 . . . . . . . 32 ARG HN . 16141 1 56 . 1 1 8 8 ARG HA H 1 5.31 . . . . . . . 32 ARG HA . 16141 1 57 . 1 1 8 8 ARG HB2 H 1 1.41 . . . . . . . 32 ARG HB1 . 16141 1 58 . 1 1 8 8 ARG HB3 H 1 1.51 . . . . . . . 32 ARG HB2 . 16141 1 59 . 1 1 8 8 ARG HD2 H 1 3.23 . . . . . . . 32 ARG HD1 . 16141 1 60 . 1 1 8 8 ARG HD3 H 1 3.23 . . . . . . . 32 ARG HD2 . 16141 1 61 . 1 1 8 8 ARG HG2 H 1 0.78 . . . . . . . 32 ARG HG1 . 16141 1 62 . 1 1 8 8 ARG HG3 H 1 1.39 . . . . . . . 32 ARG HG2 . 16141 1 63 . 1 1 8 8 ARG C C 13 176.22 . . . . . . . 32 ARG C . 16141 1 64 . 1 1 8 8 ARG CA C 13 53.38 . . . . . . . 32 ARG CA . 16141 1 65 . 1 1 8 8 ARG CB C 13 33.37 . . . . . . . 32 ARG CB . 16141 1 66 . 1 1 8 8 ARG CD C 13 43.37 . . . . . . . 32 ARG CD . 16141 1 67 . 1 1 8 8 ARG CG C 13 27.37 . . . . . . . 32 ARG CG . 16141 1 68 . 1 1 8 8 ARG N N 15 123.08 . . . . . . . 32 ARG N . 16141 1 69 . 1 1 9 9 VAL H H 1 9.46 . . . . . . . 33 VAL HN . 16141 1 70 . 1 1 9 9 VAL HA H 1 3.93 . . . . . . . 33 VAL HA . 16141 1 71 . 1 1 9 9 VAL HB H 1 2.19 . . . . . . . 33 VAL HB . 16141 1 72 . 1 1 9 9 VAL HG11 H 1 0.79 . . . . . . . 33 VAL HG11 . 16141 1 73 . 1 1 9 9 VAL HG12 H 1 0.79 . . . . . . . 33 VAL HG11 . 16141 1 74 . 1 1 9 9 VAL HG13 H 1 0.79 . . . . . . . 33 VAL HG11 . 16141 1 75 . 1 1 9 9 VAL HG21 H 1 0.68 . . . . . . . 33 VAL HG21 . 16141 1 76 . 1 1 9 9 VAL HG22 H 1 0.68 . . . . . . . 33 VAL HG21 . 16141 1 77 . 1 1 9 9 VAL HG23 H 1 0.68 . . . . . . . 33 VAL HG21 . 16141 1 78 . 1 1 9 9 VAL C C 13 176.36 . . . . . . . 33 VAL C . 16141 1 79 . 1 1 9 9 VAL CA C 13 62.94 . . . . . . . 33 VAL CA . 16141 1 80 . 1 1 9 9 VAL CB C 13 32.86 . . . . . . . 33 VAL CB . 16141 1 81 . 1 1 9 9 VAL CG1 C 13 23.52 . . . . . . . 33 VAL CG1 . 16141 1 82 . 1 1 9 9 VAL CG2 C 13 23.17 . . . . . . . 33 VAL CG2 . 16141 1 83 . 1 1 9 9 VAL N N 15 132.60 . . . . . . . 33 VAL N . 16141 1 84 . 1 1 10 10 HIS H H 1 8.94 . . . . . . . 34 HIS HN . 16141 1 85 . 1 1 10 10 HIS HA H 1 5.14 . . . . . . . 34 HIS HA . 16141 1 86 . 1 1 10 10 HIS HB2 H 1 3.29 . . . . . . . 34 HIS HB1 . 16141 1 87 . 1 1 10 10 HIS HB3 H 1 3.00 . . . . . . . 34 HIS HB2 . 16141 1 88 . 1 1 10 10 HIS HD2 H 1 6.86 . . . . . . . 34 HIS HD2 . 16141 1 89 . 1 1 10 10 HIS HE1 H 1 7.86 . . . . . . . 34 HIS HE1 . 16141 1 90 . 1 1 10 10 HIS C C 13 174.80 . . . . . . . 34 HIS C . 16141 1 91 . 1 1 10 10 HIS CA C 13 54.46 . . . . . . . 34 HIS CA . 16141 1 92 . 1 1 10 10 HIS CB C 13 32.75 . . . . . . . 34 HIS CB . 16141 1 93 . 1 1 10 10 HIS CD2 C 13 118.57 . . . . . . . 34 HIS CD2 . 16141 1 94 . 1 1 10 10 HIS CE1 C 13 140.15 . . . . . . . 34 HIS CE1 . 16141 1 95 . 1 1 10 10 HIS N N 15 126.98 . . . . . . . 34 HIS N . 16141 1 96 . 1 1 11 11 THR H H 1 7.12 . . . . . . . 35 THR HN . 16141 1 97 . 1 1 11 11 THR HA H 1 4.52 . . . . . . . 35 THR HA . 16141 1 98 . 1 1 11 11 THR HB H 1 3.84 . . . . . . . 35 THR HB . 16141 1 99 . 1 1 11 11 THR HG21 H 1 1.27 . . . . . . . 35 THR HG21 . 16141 1 100 . 1 1 11 11 THR HG22 H 1 1.27 . . . . . . . 35 THR HG21 . 16141 1 101 . 1 1 11 11 THR HG23 H 1 1.27 . . . . . . . 35 THR HG21 . 16141 1 102 . 1 1 11 11 THR C C 13 169.68 . . . . . . . 35 THR C . 16141 1 103 . 1 1 11 11 THR CA C 13 62.21 . . . . . . . 35 THR CA . 16141 1 104 . 1 1 11 11 THR CB C 13 74.60 . . . . . . . 35 THR CB . 16141 1 105 . 1 1 11 11 THR CG2 C 13 20.27 . . . . . . . 35 THR CG2 . 16141 1 106 . 1 1 11 11 THR N N 15 122.97 . . . . . . . 35 THR N . 16141 1 107 . 1 1 12 12 ASP H H 1 8.12 . . . . . . . 36 ASP HN . 16141 1 108 . 1 1 12 12 ASP HA H 1 4.27 . . . . . . . 36 ASP HA . 16141 1 109 . 1 1 12 12 ASP HB2 H 1 2.66 . . . . . . . 36 ASP HB1 . 16141 1 110 . 1 1 12 12 ASP HB3 H 1 2.50 . . . . . . . 36 ASP HB2 . 16141 1 111 . 1 1 12 12 ASP C C 13 175.33 . . . . . . . 36 ASP C . 16141 1 112 . 1 1 12 12 ASP CA C 13 54.32 . . . . . . . 36 ASP CA . 16141 1 113 . 1 1 12 12 ASP CB C 13 41.80 . . . . . . . 36 ASP CB . 16141 1 114 . 1 1 12 12 ASP N N 15 123.37 . . . . . . . 36 ASP N . 16141 1 115 . 1 1 13 13 PHE H H 1 8.28 . . . . . . . 37 PHE HN . 16141 1 116 . 1 1 13 13 PHE HA H 1 4.42 . . . . . . . 37 PHE HA . 16141 1 117 . 1 1 13 13 PHE HB2 H 1 2.26 . . . . . . . 37 PHE HB1 . 16141 1 118 . 1 1 13 13 PHE HB3 H 1 2.38 . . . . . . . 37 PHE HB2 . 16141 1 119 . 1 1 13 13 PHE HD1 H 1 7.14 . . . . . . . 37 PHE HD1 . 16141 1 120 . 1 1 13 13 PHE HE1 H 1 6.93 . . . . . . . 37 PHE HE1 . 16141 1 121 . 1 1 13 13 PHE C C 13 172.58 . . . . . . . 37 PHE C . 16141 1 122 . 1 1 13 13 PHE CA C 13 58.78 . . . . . . . 37 PHE CA . 16141 1 123 . 1 1 13 13 PHE CB C 13 41.50 . . . . . . . 37 PHE CB . 16141 1 124 . 1 1 13 13 PHE CD1 C 13 132.18 . . . . . . . 37 PHE CD1 . 16141 1 125 . 1 1 13 13 PHE CE1 C 13 132.51 . . . . . . . 37 PHE CE1 . 16141 1 126 . 1 1 13 13 PHE N N 15 120.31 . . . . . . . 37 PHE N . 16141 1 127 . 1 1 14 14 THR H H 1 7.83 . . . . . . . 38 THR HN . 16141 1 128 . 1 1 14 14 THR HA H 1 4.51 . . . . . . . 38 THR HA . 16141 1 129 . 1 1 14 14 THR HB H 1 3.66 . . . . . . . 38 THR HB . 16141 1 130 . 1 1 14 14 THR HG21 H 1 1.05 . . . . . . . 38 THR HG21 . 16141 1 131 . 1 1 14 14 THR HG22 H 1 1.05 . . . . . . . 38 THR HG21 . 16141 1 132 . 1 1 14 14 THR HG23 H 1 1.05 . . . . . . . 38 THR HG21 . 16141 1 133 . 1 1 14 14 THR CA C 13 58.29 . . . . . . . 38 THR CA . 16141 1 134 . 1 1 14 14 THR CB C 13 70.43 . . . . . . . 38 THR CB . 16141 1 135 . 1 1 14 14 THR CG2 C 13 21.66 . . . . . . . 38 THR CG2 . 16141 1 136 . 1 1 14 14 THR N N 15 126.97 . . . . . . . 38 THR N . 16141 1 137 . 1 1 15 15 PRO HA H 1 4.29 . . . . . . . 39 PRO HA . 16141 1 138 . 1 1 15 15 PRO HB2 H 1 2.16 . . . . . . . 39 PRO HB1 . 16141 1 139 . 1 1 15 15 PRO HB3 H 1 2.42 . . . . . . . 39 PRO HB2 . 16141 1 140 . 1 1 15 15 PRO HD2 H 1 3.14 . . . . . . . 39 PRO HD1 . 16141 1 141 . 1 1 15 15 PRO HD3 H 1 3.14 . . . . . . . 39 PRO HD2 . 16141 1 142 . 1 1 15 15 PRO HG2 H 1 1.82 . . . . . . . 39 PRO HG1 . 16141 1 143 . 1 1 15 15 PRO HG3 H 1 1.78 . . . . . . . 39 PRO HG2 . 16141 1 144 . 1 1 15 15 PRO C C 13 175.94 . . . . . . . 39 PRO C . 16141 1 145 . 1 1 15 15 PRO CA C 13 61.41 . . . . . . . 39 PRO CA . 16141 1 146 . 1 1 15 15 PRO CB C 13 33.27 . . . . . . . 39 PRO CB . 16141 1 147 . 1 1 15 15 PRO CD C 13 51.45 . . . . . . . 39 PRO CD . 16141 1 148 . 1 1 15 15 PRO CG C 13 26.87 . . . . . . . 39 PRO CG . 16141 1 149 . 1 1 16 16 SER H H 1 9.10 . . . . . . . 40 SER HN . 16141 1 150 . 1 1 16 16 SER HA H 1 4.16 . . . . . . . 40 SER HA . 16141 1 151 . 1 1 16 16 SER HB2 H 1 3.88 . . . . . . . 40 SER HB1 . 16141 1 152 . 1 1 16 16 SER HB3 H 1 3.88 . . . . . . . 40 SER HB2 . 16141 1 153 . 1 1 16 16 SER CA C 13 56.67 . . . . . . . 40 SER CA . 16141 1 154 . 1 1 16 16 SER CB C 13 63.30 . . . . . . . 40 SER CB . 16141 1 155 . 1 1 16 16 SER N N 15 120.07 . . . . . . . 40 SER N . 16141 1 156 . 1 1 17 17 PRO HA H 1 4.25 . . . . . . . 41 PRO HA . 16141 1 157 . 1 1 17 17 PRO HB2 H 1 1.40 . . . . . . . 41 PRO HB1 . 16141 1 158 . 1 1 17 17 PRO HB3 H 1 2.17 . . . . . . . 41 PRO HB2 . 16141 1 159 . 1 1 17 17 PRO HD2 H 1 3.65 . . . . . . . 41 PRO HD1 . 16141 1 160 . 1 1 17 17 PRO HD3 H 1 3.80 . . . . . . . 41 PRO HD2 . 16141 1 161 . 1 1 17 17 PRO HG2 H 1 1.77 . . . . . . . 41 PRO HG1 . 16141 1 162 . 1 1 17 17 PRO HG3 H 1 1.89 . . . . . . . 41 PRO HG2 . 16141 1 163 . 1 1 17 17 PRO C C 13 176.40 . . . . . . . 41 PRO C . 16141 1 164 . 1 1 17 17 PRO CA C 13 64.30 . . . . . . . 41 PRO CA . 16141 1 165 . 1 1 17 17 PRO CB C 13 32.19 . . . . . . . 41 PRO CB . 16141 1 166 . 1 1 17 17 PRO CD C 13 50.81 . . . . . . . 41 PRO CD . 16141 1 167 . 1 1 17 17 PRO CG C 13 27.37 . . . . . . . 41 PRO CG . 16141 1 168 . 1 1 18 18 TYR H H 1 7.40 . . . . . . . 42 TYR HN . 16141 1 169 . 1 1 18 18 TYR HA H 1 4.56 . . . . . . . 42 TYR HA . 16141 1 170 . 1 1 18 18 TYR HB2 H 1 3.28 . . . . . . . 42 TYR HB1 . 16141 1 171 . 1 1 18 18 TYR HB3 H 1 2.82 . . . . . . . 42 TYR HB2 . 16141 1 172 . 1 1 18 18 TYR HD1 H 1 7.10 . . . . . . . 42 TYR HD1 . 16141 1 173 . 1 1 18 18 TYR HE1 H 1 6.86 . . . . . . . 42 TYR HE1 . 16141 1 174 . 1 1 18 18 TYR C C 13 175.24 . . . . . . . 42 TYR C . 16141 1 175 . 1 1 18 18 TYR CA C 13 56.83 . . . . . . . 42 TYR CA . 16141 1 176 . 1 1 18 18 TYR CB C 13 38.09 . . . . . . . 42 TYR CB . 16141 1 177 . 1 1 18 18 TYR CD1 C 13 133.21 . . . . . . . 42 TYR CD1 . 16141 1 178 . 1 1 18 18 TYR CE1 C 13 118.52 . . . . . . . 42 TYR CE1 . 16141 1 179 . 1 1 18 18 TYR N N 15 114.41 . . . . . . . 42 TYR N . 16141 1 180 . 1 1 19 19 ASP H H 1 7.65 . . . . . . . 43 ASP HN . 16141 1 181 . 1 1 19 19 ASP HA H 1 5.01 . . . . . . . 43 ASP HA . 16141 1 182 . 1 1 19 19 ASP HB2 H 1 3.13 . . . . . . . 43 ASP HB1 . 16141 1 183 . 1 1 19 19 ASP HB3 H 1 2.64 . . . . . . . 43 ASP HB2 . 16141 1 184 . 1 1 19 19 ASP C C 13 176.47 . . . . . . . 43 ASP C . 16141 1 185 . 1 1 19 19 ASP CA C 13 52.47 . . . . . . . 43 ASP CA . 16141 1 186 . 1 1 19 19 ASP CB C 13 40.82 . . . . . . . 43 ASP CB . 16141 1 187 . 1 1 19 19 ASP N N 15 124.07 . . . . . . . 43 ASP N . 16141 1 188 . 1 1 20 20 THR H H 1 8.11 . . . . . . . 44 THR HN . 16141 1 189 . 1 1 20 20 THR HA H 1 4.52 . . . . . . . 44 THR HA . 16141 1 190 . 1 1 20 20 THR HB H 1 4.23 . . . . . . . 44 THR HB . 16141 1 191 . 1 1 20 20 THR HG21 H 1 1.23 . . . . . . . 44 THR HG21 . 16141 1 192 . 1 1 20 20 THR HG22 H 1 1.23 . . . . . . . 44 THR HG21 . 16141 1 193 . 1 1 20 20 THR HG23 H 1 1.23 . . . . . . . 44 THR HG21 . 16141 1 194 . 1 1 20 20 THR CA C 13 62.77 . . . . . . . 44 THR CA . 16141 1 195 . 1 1 20 20 THR CB C 13 69.76 . . . . . . . 44 THR CB . 16141 1 196 . 1 1 20 20 THR CG2 C 13 21.72 . . . . . . . 44 THR CG2 . 16141 1 197 . 1 1 20 20 THR N N 15 114.75 . . . . . . . 44 THR N . 16141 1 198 . 1 1 21 21 ASP H H 1 8.60 . . . . . . . 45 ASP HN . 16141 1 199 . 1 1 21 21 ASP HA H 1 4.93 . . . . . . . 45 ASP HA . 16141 1 200 . 1 1 21 21 ASP HB2 H 1 2.75 . . . . . . . 45 ASP HB1 . 16141 1 201 . 1 1 21 21 ASP HB3 H 1 2.75 . . . . . . . 45 ASP HB2 . 16141 1 202 . 1 1 21 21 ASP C C 13 176.50 . . . . . . . 45 ASP C . 16141 1 203 . 1 1 21 21 ASP CA C 13 54.67 . . . . . . . 45 ASP CA . 16141 1 204 . 1 1 21 21 ASP CB C 13 42.37 . . . . . . . 45 ASP CB . 16141 1 205 . 1 1 21 21 ASP N N 15 121.51 . . . . . . . 45 ASP N . 16141 1 206 . 1 1 22 22 SER H H 1 8.06 . . . . . . . 46 SER HN . 16141 1 207 . 1 1 22 22 SER HA H 1 4.86 . . . . . . . 46 SER HA . 16141 1 208 . 1 1 22 22 SER HB2 H 1 4.06 . . . . . . . 46 SER HB1 . 16141 1 209 . 1 1 22 22 SER HB3 H 1 3.80 . . . . . . . 46 SER HB2 . 16141 1 210 . 1 1 22 22 SER C C 13 173.87 . . . . . . . 46 SER C . 16141 1 211 . 1 1 22 22 SER CA C 13 58.76 . . . . . . . 46 SER CA . 16141 1 212 . 1 1 22 22 SER CB C 13 64.28 . . . . . . . 46 SER CB . 16141 1 213 . 1 1 22 22 SER N N 15 118.18 . . . . . . . 46 SER N . 16141 1 214 . 1 1 23 23 LEU H H 1 8.67 . . . . . . . 47 LEU HN . 16141 1 215 . 1 1 23 23 LEU HA H 1 4.31 . . . . . . . 47 LEU HA . 16141 1 216 . 1 1 23 23 LEU HB2 H 1 1.49 . . . . . . . 47 LEU HB1 . 16141 1 217 . 1 1 23 23 LEU HB3 H 1 1.13 . . . . . . . 47 LEU HB2 . 16141 1 218 . 1 1 23 23 LEU HD11 H 1 0.80 . . . . . . . 47 LEU HD11 . 16141 1 219 . 1 1 23 23 LEU HD12 H 1 0.80 . . . . . . . 47 LEU HD11 . 16141 1 220 . 1 1 23 23 LEU HD13 H 1 0.80 . . . . . . . 47 LEU HD11 . 16141 1 221 . 1 1 23 23 LEU HD21 H 1 0.63 . . . . . . . 47 LEU HD21 . 16141 1 222 . 1 1 23 23 LEU HD22 H 1 0.63 . . . . . . . 47 LEU HD21 . 16141 1 223 . 1 1 23 23 LEU HD23 H 1 0.63 . . . . . . . 47 LEU HD21 . 16141 1 224 . 1 1 23 23 LEU C C 13 176.18 . . . . . . . 47 LEU C . 16141 1 225 . 1 1 23 23 LEU CA C 13 54.28 . . . . . . . 47 LEU CA . 16141 1 226 . 1 1 23 23 LEU CB C 13 44.58 . . . . . . . 47 LEU CB . 16141 1 227 . 1 1 23 23 LEU CD1 C 13 21.72 . . . . . . . 47 LEU CD1 . 16141 1 228 . 1 1 23 23 LEU CD2 C 13 25.52 . . . . . . . 47 LEU CD2 . 16141 1 229 . 1 1 23 23 LEU N N 15 123.43 . . . . . . . 47 LEU N . 16141 1 230 . 1 1 24 24 LYS H H 1 8.33 . . . . . . . 48 LYS HN . 16141 1 231 . 1 1 24 24 LYS HA H 1 4.64 . . . . . . . 48 LYS HA . 16141 1 232 . 1 1 24 24 LYS HB2 H 1 1.69 . . . . . . . 48 LYS HB1 . 16141 1 233 . 1 1 24 24 LYS HB3 H 1 1.84 . . . . . . . 48 LYS HB2 . 16141 1 234 . 1 1 24 24 LYS HD2 H 1 1.21 . . . . . . . 48 LYS HD1 . 16141 1 235 . 1 1 24 24 LYS HD3 H 1 1.21 . . . . . . . 48 LYS HD2 . 16141 1 236 . 1 1 24 24 LYS HE2 H 1 2.93 . . . . . . . 48 LYS HE1 . 16141 1 237 . 1 1 24 24 LYS HE3 H 1 2.93 . . . . . . . 48 LYS HE2 . 16141 1 238 . 1 1 24 24 LYS HG2 H 1 1.52 . . . . . . . 48 LYS HG1 . 16141 1 239 . 1 1 24 24 LYS HG3 H 1 1.52 . . . . . . . 48 LYS HG2 . 16141 1 240 . 1 1 24 24 LYS C C 13 175.61 . . . . . . . 48 LYS C . 16141 1 241 . 1 1 24 24 LYS CA C 13 56.05 . . . . . . . 48 LYS CA . 16141 1 242 . 1 1 24 24 LYS CB C 13 32.94 . . . . . . . 48 LYS CB . 16141 1 243 . 1 1 24 24 LYS CD C 13 25.52 . . . . . . . 48 LYS CD . 16141 1 244 . 1 1 24 24 LYS CE C 13 42.37 . . . . . . . 48 LYS CE . 16141 1 245 . 1 1 24 24 LYS CG C 13 29.41 . . . . . . . 48 LYS CG . 16141 1 246 . 1 1 24 24 LYS N N 15 124.32 . . . . . . . 48 LYS N . 16141 1 247 . 1 1 25 25 ILE H H 1 8.55 . . . . . . . 49 ILE HN . 16141 1 248 . 1 1 25 25 ILE HA H 1 4.90 . . . . . . . 49 ILE HA . 16141 1 249 . 1 1 25 25 ILE HB H 1 1.93 . . . . . . . 49 ILE HB . 16141 1 250 . 1 1 25 25 ILE HD11 H 1 0.77 . . . . . . . 49 ILE HD11 . 16141 1 251 . 1 1 25 25 ILE HD12 H 1 0.77 . . . . . . . 49 ILE HD11 . 16141 1 252 . 1 1 25 25 ILE HD13 H 1 0.77 . . . . . . . 49 ILE HD11 . 16141 1 253 . 1 1 25 25 ILE HG12 H 1 1.63 . . . . . . . 49 ILE HG11 . 16141 1 254 . 1 1 25 25 ILE HG13 H 1 1.38 . . . . . . . 49 ILE HG12 . 16141 1 255 . 1 1 25 25 ILE HG21 H 1 0.62 . . . . . . . 49 ILE HG21 . 16141 1 256 . 1 1 25 25 ILE HG22 H 1 0.62 . . . . . . . 49 ILE HG21 . 16141 1 257 . 1 1 25 25 ILE HG23 H 1 0.62 . . . . . . . 49 ILE HG21 . 16141 1 258 . 1 1 25 25 ILE C C 13 173.87 . . . . . . . 49 ILE C . 16141 1 259 . 1 1 25 25 ILE CA C 13 59.16 . . . . . . . 49 ILE CA . 16141 1 260 . 1 1 25 25 ILE CB C 13 41.68 . . . . . . . 49 ILE CB . 16141 1 261 . 1 1 25 25 ILE CD1 C 13 12.17 . . . . . . . 49 ILE CD1 . 16141 1 262 . 1 1 25 25 ILE CG1 C 13 25.37 . . . . . . . 49 ILE CG1 . 16141 1 263 . 1 1 25 25 ILE CG2 C 13 18.08 . . . . . . . 49 ILE CG2 . 16141 1 264 . 1 1 25 25 ILE N N 15 121.14 . . . . . . . 49 ILE N . 16141 1 265 . 1 1 26 26 LYS H H 1 9.22 . . . . . . . 50 LYS HN . 16141 1 266 . 1 1 26 26 LYS HA H 1 4.90 . . . . . . . 50 LYS HA . 16141 1 267 . 1 1 26 26 LYS HB2 H 1 1.21 . . . . . . . 50 LYS HB1 . 16141 1 268 . 1 1 26 26 LYS HD2 H 1 1.59 . . . . . . . 50 LYS HD1 . 16141 1 269 . 1 1 26 26 LYS HE2 H 1 2.95 . . . . . . . 50 LYS HE1 . 16141 1 270 . 1 1 26 26 LYS HG2 H 1 1.32 . . . . . . . 50 LYS HG1 . 16141 1 271 . 1 1 26 26 LYS C C 13 174.68 . . . . . . . 50 LYS C . 16141 1 272 . 1 1 26 26 LYS CA C 13 52.91 . . . . . . . 50 LYS CA . 16141 1 273 . 1 1 26 26 LYS CB C 13 36.30 . . . . . . . 50 LYS CB . 16141 1 274 . 1 1 26 26 LYS CD C 13 23.37 . . . . . . . 50 LYS CD . 16141 1 275 . 1 1 26 26 LYS CE C 13 42.37 . . . . . . . 50 LYS CE . 16141 1 276 . 1 1 26 26 LYS CG C 13 28.37 . . . . . . . 50 LYS CG . 16141 1 277 . 1 1 26 26 LYS N N 15 126.70 . . . . . . . 50 LYS N . 16141 1 278 . 1 1 27 27 LYS H H 1 8.66 . . . . . . . 51 LYS HN . 16141 1 279 . 1 1 27 27 LYS HA H 1 3.45 . . . . . . . 51 LYS HA . 16141 1 280 . 1 1 27 27 LYS HB2 H 1 1.66 . . . . . . . 51 LYS HB1 . 16141 1 281 . 1 1 27 27 LYS HB3 H 1 1.57 . . . . . . . 51 LYS HB2 . 16141 1 282 . 1 1 27 27 LYS HD2 H 1 1.22 . . . . . . . 51 LYS HD1 . 16141 1 283 . 1 1 27 27 LYS HD3 H 1 1.22 . . . . . . . 51 LYS HD2 . 16141 1 284 . 1 1 27 27 LYS HE2 H 1 2.95 . . . . . . . 51 LYS HE1 . 16141 1 285 . 1 1 27 27 LYS HE3 H 1 2.95 . . . . . . . 51 LYS HE2 . 16141 1 286 . 1 1 27 27 LYS HG2 H 1 1.58 . . . . . . . 51 LYS HG1 . 16141 1 287 . 1 1 27 27 LYS HG3 H 1 1.58 . . . . . . . 51 LYS HG2 . 16141 1 288 . 1 1 27 27 LYS C C 13 177.01 . . . . . . . 51 LYS C . 16141 1 289 . 1 1 27 27 LYS CA C 13 58.27 . . . . . . . 51 LYS CA . 16141 1 290 . 1 1 27 27 LYS CB C 13 32.79 . . . . . . . 51 LYS CB . 16141 1 291 . 1 1 27 27 LYS CD C 13 24.37 . . . . . . . 51 LYS CD . 16141 1 292 . 1 1 27 27 LYS CE C 13 42.37 . . . . . . . 51 LYS CE . 16141 1 293 . 1 1 27 27 LYS CG C 13 29.37 . . . . . . . 51 LYS CG . 16141 1 294 . 1 1 27 27 LYS N N 15 122.24 . . . . . . . 51 LYS N . 16141 1 295 . 1 1 28 28 GLY H H 1 9.00 . . . . . . . 52 GLY HN . 16141 1 296 . 1 1 28 28 GLY HA2 H 1 4.57 . . . . . . . 52 GLY HA1 . 16141 1 297 . 1 1 28 28 GLY HA3 H 1 3.47 . . . . . . . 52 GLY HA2 . 16141 1 298 . 1 1 28 28 GLY C C 13 174.30 . . . . . . . 52 GLY C . 16141 1 299 . 1 1 28 28 GLY CA C 13 44.36 . . . . . . . 52 GLY CA . 16141 1 300 . 1 1 28 28 GLY N N 15 115.89 . . . . . . . 52 GLY N . 16141 1 301 . 1 1 29 29 ASP H H 1 8.54 . . . . . . . 53 ASP HN . 16141 1 302 . 1 1 29 29 ASP HA H 1 4.46 . . . . . . . 53 ASP HA . 16141 1 303 . 1 1 29 29 ASP HB2 H 1 2.68 . . . . . . . 53 ASP HB1 . 16141 1 304 . 1 1 29 29 ASP HB3 H 1 2.36 . . . . . . . 53 ASP HB2 . 16141 1 305 . 1 1 29 29 ASP C C 13 174.67 . . . . . . . 53 ASP C . 16141 1 306 . 1 1 29 29 ASP CA C 13 55.41 . . . . . . . 53 ASP CA . 16141 1 307 . 1 1 29 29 ASP CB C 13 42.55 . . . . . . . 53 ASP CB . 16141 1 308 . 1 1 29 29 ASP N N 15 123.96 . . . . . . . 53 ASP N . 16141 1 309 . 1 1 30 30 ILE H H 1 8.32 . . . . . . . 54 ILE HN . 16141 1 310 . 1 1 30 30 ILE HA H 1 4.98 . . . . . . . 54 ILE HA . 16141 1 311 . 1 1 30 30 ILE HB H 1 1.78 . . . . . . . 54 ILE HB . 16141 1 312 . 1 1 30 30 ILE HD11 H 1 0.78 . . . . . . . 54 ILE HD11 . 16141 1 313 . 1 1 30 30 ILE HD12 H 1 0.78 . . . . . . . 54 ILE HD11 . 16141 1 314 . 1 1 30 30 ILE HD13 H 1 0.78 . . . . . . . 54 ILE HD11 . 16141 1 315 . 1 1 30 30 ILE HG12 H 1 1.14 . . . . . . . 54 ILE HG11 . 16141 1 316 . 1 1 30 30 ILE HG13 H 1 1.14 . . . . . . . 54 ILE HG12 . 16141 1 317 . 1 1 30 30 ILE HG21 H 1 0.69 . . . . . . . 54 ILE HG21 . 16141 1 318 . 1 1 30 30 ILE HG22 H 1 0.69 . . . . . . . 54 ILE HG21 . 16141 1 319 . 1 1 30 30 ILE HG23 H 1 0.69 . . . . . . . 54 ILE HG21 . 16141 1 320 . 1 1 30 30 ILE C C 13 174.53 . . . . . . . 54 ILE C . 16141 1 321 . 1 1 30 30 ILE CA C 13 58.42 . . . . . . . 54 ILE CA . 16141 1 322 . 1 1 30 30 ILE CB C 13 38.64 . . . . . . . 54 ILE CB . 16141 1 323 . 1 1 30 30 ILE CD1 C 13 11.63 . . . . . . . 54 ILE CD1 . 16141 1 324 . 1 1 30 30 ILE CG1 C 13 27.37 . . . . . . . 54 ILE CG1 . 16141 1 325 . 1 1 30 30 ILE CG2 C 13 17.46 . . . . . . . 54 ILE CG2 . 16141 1 326 . 1 1 30 30 ILE N N 15 121.73 . . . . . . . 54 ILE N . 16141 1 327 . 1 1 31 31 ILE H H 1 9.07 . . . . . . . 55 ILE HN . 16141 1 328 . 1 1 31 31 ILE HA H 1 4.20 . . . . . . . 55 ILE HA . 16141 1 329 . 1 1 31 31 ILE HB H 1 1.07 . . . . . . . 55 ILE HB . 16141 1 330 . 1 1 31 31 ILE HD11 H 1 -0.31 . . . . . . . 55 ILE HD11 . 16141 1 331 . 1 1 31 31 ILE HD12 H 1 -0.31 . . . . . . . 55 ILE HD11 . 16141 1 332 . 1 1 31 31 ILE HD13 H 1 -0.31 . . . . . . . 55 ILE HD11 . 16141 1 333 . 1 1 31 31 ILE HG21 H 1 0.34 . . . . . . . 55 ILE HG21 . 16141 1 334 . 1 1 31 31 ILE HG22 H 1 0.34 . . . . . . . 55 ILE HG21 . 16141 1 335 . 1 1 31 31 ILE HG23 H 1 0.34 . . . . . . . 55 ILE HG21 . 16141 1 336 . 1 1 31 31 ILE C C 13 175.72 . . . . . . . 55 ILE C . 16141 1 337 . 1 1 31 31 ILE CA C 13 58.93 . . . . . . . 55 ILE CA . 16141 1 338 . 1 1 31 31 ILE CB C 13 42.61 . . . . . . . 55 ILE CB . 16141 1 339 . 1 1 31 31 ILE CD1 C 13 12.95 . . . . . . . 55 ILE CD1 . 16141 1 340 . 1 1 31 31 ILE CG2 C 13 17.54 . . . . . . . 55 ILE CG2 . 16141 1 341 . 1 1 31 31 ILE N N 15 127.47 . . . . . . . 55 ILE N . 16141 1 342 . 1 1 32 32 ASP H H 1 8.19 . . . . . . . 56 ASP HN . 16141 1 343 . 1 1 32 32 ASP HA H 1 4.90 . . . . . . . 56 ASP HA . 16141 1 344 . 1 1 32 32 ASP HB2 H 1 1.75 . . . . . . . 56 ASP HB1 . 16141 1 345 . 1 1 32 32 ASP HB3 H 1 0.97 . . . . . . . 56 ASP HB2 . 16141 1 346 . 1 1 32 32 ASP C C 13 174.50 . . . . . . . 56 ASP C . 16141 1 347 . 1 1 32 32 ASP CA C 13 54.35 . . . . . . . 56 ASP CA . 16141 1 348 . 1 1 32 32 ASP CB C 13 42.61 . . . . . . . 56 ASP CB . 16141 1 349 . 1 1 32 32 ASP N N 15 128.25 . . . . . . . 56 ASP N . 16141 1 350 . 1 1 33 33 ILE H H 1 8.94 . . . . . . . 57 ILE HN . 16141 1 351 . 1 1 33 33 ILE HD11 H 1 0.94 . . . . . . . 57 ILE HD11 . 16141 1 352 . 1 1 33 33 ILE HD12 H 1 0.94 . . . . . . . 57 ILE HD11 . 16141 1 353 . 1 1 33 33 ILE HD13 H 1 0.94 . . . . . . . 57 ILE HD11 . 16141 1 354 . 1 1 33 33 ILE HG21 H 1 0.74 . . . . . . . 57 ILE HG21 . 16141 1 355 . 1 1 33 33 ILE HG22 H 1 0.74 . . . . . . . 57 ILE HG21 . 16141 1 356 . 1 1 33 33 ILE HG23 H 1 0.74 . . . . . . . 57 ILE HG21 . 16141 1 357 . 1 1 33 33 ILE CA C 13 63.63 . . . . . . . 57 ILE CA . 16141 1 358 . 1 1 33 33 ILE CB C 13 38.78 . . . . . . . 57 ILE CB . 16141 1 359 . 1 1 33 33 ILE CD1 C 13 14.75 . . . . . . . 57 ILE CD1 . 16141 1 360 . 1 1 33 33 ILE CG2 C 13 19.26 . . . . . . . 57 ILE CG2 . 16141 1 361 . 1 1 33 33 ILE N N 15 124.46 . . . . . . . 57 ILE N . 16141 1 362 . 1 1 34 34 ILE HA H 1 4.32 . . . . . . . 58 ILE HA . 16141 1 363 . 1 1 34 34 ILE HB H 1 1.86 . . . . . . . 58 ILE HB . 16141 1 364 . 1 1 34 34 ILE HD11 H 1 0.78 . . . . . . . 58 ILE HD11 . 16141 1 365 . 1 1 34 34 ILE HD12 H 1 0.78 . . . . . . . 58 ILE HD11 . 16141 1 366 . 1 1 34 34 ILE HD13 H 1 0.78 . . . . . . . 58 ILE HD11 . 16141 1 367 . 1 1 34 34 ILE HG12 H 1 1.24 . . . . . . . 58 ILE HG11 . 16141 1 368 . 1 1 34 34 ILE HG21 H 1 0.66 . . . . . . . 58 ILE HG21 . 16141 1 369 . 1 1 34 34 ILE HG22 H 1 0.66 . . . . . . . 58 ILE HG21 . 16141 1 370 . 1 1 34 34 ILE HG23 H 1 0.66 . . . . . . . 58 ILE HG21 . 16141 1 371 . 1 1 34 34 ILE C C 13 175.23 . . . . . . . 58 ILE C . 16141 1 372 . 1 1 34 34 ILE CA C 13 63.49 . . . . . . . 58 ILE CA . 16141 1 373 . 1 1 34 34 ILE CB C 13 40.50 . . . . . . . 58 ILE CB . 16141 1 374 . 1 1 34 34 ILE CD1 C 13 13.98 . . . . . . . 58 ILE CD1 . 16141 1 375 . 1 1 34 34 ILE CG2 C 13 16.56 . . . . . . . 58 ILE CG2 . 16141 1 376 . 1 1 35 35 CYS H H 1 7.95 . . . . . . . 59 CYS HN . 16141 1 377 . 1 1 35 35 CYS HA H 1 4.58 . . . . . . . 59 CYS HA . 16141 1 378 . 1 1 35 35 CYS HB2 H 1 2.81 . . . . . . . 59 CYS HB1 . 16141 1 379 . 1 1 35 35 CYS HB3 H 1 2.81 . . . . . . . 59 CYS HB2 . 16141 1 380 . 1 1 35 35 CYS C C 13 171.66 . . . . . . . 59 CYS C . 16141 1 381 . 1 1 35 35 CYS CA C 13 57.01 . . . . . . . 59 CYS CA . 16141 1 382 . 1 1 35 35 CYS CB C 13 30.25 . . . . . . . 59 CYS CB . 16141 1 383 . 1 1 35 35 CYS N N 15 116.97 . . . . . . . 59 CYS N . 16141 1 384 . 1 1 36 36 LYS H H 1 8.42 . . . . . . . 60 LYS HN . 16141 1 385 . 1 1 36 36 LYS HA H 1 3.35 . . . . . . . 60 LYS HA . 16141 1 386 . 1 1 36 36 LYS HB2 H 1 0.89 . . . . . . . 60 LYS HB1 . 16141 1 387 . 1 1 36 36 LYS HB3 H 1 0.71 . . . . . . . 60 LYS HB2 . 16141 1 388 . 1 1 36 36 LYS HD2 H 1 -0.68 . . . . . . . 60 LYS HD1 . 16141 1 389 . 1 1 36 36 LYS HD3 H 1 0.40 . . . . . . . 60 LYS HD2 . 16141 1 390 . 1 1 36 36 LYS HE2 H 1 2.19 . . . . . . . 60 LYS HE1 . 16141 1 391 . 1 1 36 36 LYS HE3 H 1 2.19 . . . . . . . 60 LYS HE2 . 16141 1 392 . 1 1 36 36 LYS HG2 H 1 1.06 . . . . . . . 60 LYS HG1 . 16141 1 393 . 1 1 36 36 LYS HG3 H 1 1.01 . . . . . . . 60 LYS HG2 . 16141 1 394 . 1 1 36 36 LYS C C 13 175.07 . . . . . . . 60 LYS C . 16141 1 395 . 1 1 36 36 LYS CA C 13 53.77 . . . . . . . 60 LYS CA . 16141 1 396 . 1 1 36 36 LYS CB C 13 33.78 . . . . . . . 60 LYS CB . 16141 1 397 . 1 1 36 36 LYS CD C 13 23.88 . . . . . . . 60 LYS CD . 16141 1 398 . 1 1 36 36 LYS CE C 13 42.37 . . . . . . . 60 LYS CE . 16141 1 399 . 1 1 36 36 LYS CG C 13 29.51 . . . . . . . 60 LYS CG . 16141 1 400 . 1 1 36 36 LYS N N 15 126.08 . . . . . . . 60 LYS N . 16141 1 401 . 1 1 37 37 THR H H 1 6.98 . . . . . . . 61 THR HN . 16141 1 402 . 1 1 37 37 THR HG21 H 1 1.21 . . . . . . . 61 THR HG21 . 16141 1 403 . 1 1 37 37 THR HG22 H 1 1.21 . . . . . . . 61 THR HG21 . 16141 1 404 . 1 1 37 37 THR HG23 H 1 1.21 . . . . . . . 61 THR HG21 . 16141 1 405 . 1 1 37 37 THR CA C 13 59.24 . . . . . . . 61 THR CA . 16141 1 406 . 1 1 37 37 THR CB C 13 70.11 . . . . . . . 61 THR CB . 16141 1 407 . 1 1 37 37 THR N N 15 115.85 . . . . . . . 61 THR N . 16141 1 408 . 1 1 39 39 MET H H 1 8.43 . . . . . . . 63 MET HN . 16141 1 409 . 1 1 39 39 MET HE1 H 1 2.09 . . . . . . . 63 MET HE1 . 16141 1 410 . 1 1 39 39 MET HE2 H 1 2.09 . . . . . . . 63 MET HE1 . 16141 1 411 . 1 1 39 39 MET HE3 H 1 2.09 . . . . . . . 63 MET HE1 . 16141 1 412 . 1 1 39 39 MET CE C 13 17.02 . . . . . . . 63 MET CE . 16141 1 413 . 1 1 39 39 MET N N 15 124.82 . . . . . . . 63 MET N . 16141 1 414 . 1 1 40 40 GLY C C 13 172.83 . . . . . . . 64 GLY C . 16141 1 415 . 1 1 40 40 GLY CA C 13 45.05 . . . . . . . 64 GLY CA . 16141 1 416 . 1 1 41 41 MET H H 1 7.70 . . . . . . . 65 MET HN . 16141 1 417 . 1 1 41 41 MET HA H 1 4.64 . . . . . . . 65 MET HA . 16141 1 418 . 1 1 41 41 MET HB2 H 1 2.32 . . . . . . . 65 MET HB1 . 16141 1 419 . 1 1 41 41 MET HB3 H 1 2.40 . . . . . . . 65 MET HB2 . 16141 1 420 . 1 1 41 41 MET HE1 H 1 2.31 . . . . . . . 65 MET HE1 . 16141 1 421 . 1 1 41 41 MET HE2 H 1 2.31 . . . . . . . 65 MET HE1 . 16141 1 422 . 1 1 41 41 MET HE3 H 1 2.31 . . . . . . . 65 MET HE1 . 16141 1 423 . 1 1 41 41 MET HG2 H 1 1.86 . . . . . . . 65 MET HG1 . 16141 1 424 . 1 1 41 41 MET HG3 H 1 1.86 . . . . . . . 65 MET HG2 . 16141 1 425 . 1 1 41 41 MET C C 13 175.28 . . . . . . . 65 MET C . 16141 1 426 . 1 1 41 41 MET CA C 13 54.34 . . . . . . . 65 MET CA . 16141 1 427 . 1 1 41 41 MET CB C 13 33.08 . . . . . . . 65 MET CB . 16141 1 428 . 1 1 41 41 MET CE C 13 18.04 . . . . . . . 65 MET CE . 16141 1 429 . 1 1 41 41 MET N N 15 119.96 . . . . . . . 65 MET N . 16141 1 430 . 1 1 42 42 TRP H H 1 8.64 . . . . . . . 66 TRP HN . 16141 1 431 . 1 1 42 42 TRP HA H 1 5.07 . . . . . . . 66 TRP HA . 16141 1 432 . 1 1 42 42 TRP HB2 H 1 2.80 . . . . . . . 66 TRP HB1 . 16141 1 433 . 1 1 42 42 TRP HB3 H 1 1.78 . . . . . . . 66 TRP HB2 . 16141 1 434 . 1 1 42 42 TRP HD1 H 1 7.02 . . . . . . . 66 TRP HD1 . 16141 1 435 . 1 1 42 42 TRP HE1 H 1 9.87 . . . . . . . 66 TRP HE1 . 16141 1 436 . 1 1 42 42 TRP HE3 H 1 7.46 . . . . . . . 66 TRP HE3 . 16141 1 437 . 1 1 42 42 TRP HH2 H 1 7.15 . . . . . . . 66 TRP HH2 . 16141 1 438 . 1 1 42 42 TRP HZ2 H 1 7.15 . . . . . . . 66 TRP HZ2 . 16141 1 439 . 1 1 42 42 TRP HZ3 H 1 6.88 . . . . . . . 66 TRP HZ3 . 16141 1 440 . 1 1 42 42 TRP C C 13 174.05 . . . . . . . 66 TRP C . 16141 1 441 . 1 1 42 42 TRP CA C 13 54.12 . . . . . . . 66 TRP CA . 16141 1 442 . 1 1 42 42 TRP CB C 13 31.98 . . . . . . . 66 TRP CB . 16141 1 443 . 1 1 42 42 TRP CD1 C 13 123.40 . . . . . . . 66 TRP CD1 . 16141 1 444 . 1 1 42 42 TRP CE3 C 13 120.31 . . . . . . . 66 TRP CE3 . 16141 1 445 . 1 1 42 42 TRP CH2 C 13 125.26 . . . . . . . 66 TRP CH2 . 16141 1 446 . 1 1 42 42 TRP CZ2 C 13 115.43 . . . . . . . 66 TRP CZ2 . 16141 1 447 . 1 1 42 42 TRP CZ3 C 13 121.22 . . . . . . . 66 TRP CZ3 . 16141 1 448 . 1 1 42 42 TRP N N 15 129.04 . . . . . . . 66 TRP N . 16141 1 449 . 1 1 42 42 TRP NE1 N 15 127.72 . . . . . . . 66 TRP NE1 . 16141 1 450 . 1 1 43 43 THR H H 1 8.67 . . . . . . . 67 THR HN . 16141 1 451 . 1 1 43 43 THR HA H 1 5.42 . . . . . . . 67 THR HA . 16141 1 452 . 1 1 43 43 THR HB H 1 3.88 . . . . . . . 67 THR HB . 16141 1 453 . 1 1 43 43 THR HG21 H 1 1.15 . . . . . . . 67 THR HG21 . 16141 1 454 . 1 1 43 43 THR HG22 H 1 1.15 . . . . . . . 67 THR HG21 . 16141 1 455 . 1 1 43 43 THR HG23 H 1 1.15 . . . . . . . 67 THR HG21 . 16141 1 456 . 1 1 43 43 THR C C 13 175.40 . . . . . . . 67 THR C . 16141 1 457 . 1 1 43 43 THR CA C 13 60.77 . . . . . . . 67 THR CA . 16141 1 458 . 1 1 43 43 THR CB C 13 71.51 . . . . . . . 67 THR CB . 16141 1 459 . 1 1 43 43 THR CG2 C 13 22.30 . . . . . . . 67 THR CG2 . 16141 1 460 . 1 1 43 43 THR N N 15 115.48 . . . . . . . 67 THR N . 16141 1 461 . 1 1 44 44 GLY H H 1 9.72 . . . . . . . 68 GLY HN . 16141 1 462 . 1 1 44 44 GLY HA2 H 1 4.82 . . . . . . . 68 GLY HA1 . 16141 1 463 . 1 1 44 44 GLY HA3 H 1 3.98 . . . . . . . 68 GLY HA2 . 16141 1 464 . 1 1 44 44 GLY C C 13 167.89 . . . . . . . 68 GLY C . 16141 1 465 . 1 1 44 44 GLY CA C 13 45.84 . . . . . . . 68 GLY CA . 16141 1 466 . 1 1 44 44 GLY N N 15 115.06 . . . . . . . 68 GLY N . 16141 1 467 . 1 1 45 45 MET H H 1 9.39 . . . . . . . 69 MET HN . 16141 1 468 . 1 1 45 45 MET HA H 1 5.63 . . . . . . . 69 MET HA . 16141 1 469 . 1 1 45 45 MET HE1 H 1 1.94 . . . . . . . 69 MET HE1 . 16141 1 470 . 1 1 45 45 MET HE2 H 1 1.94 . . . . . . . 69 MET HE1 . 16141 1 471 . 1 1 45 45 MET HE3 H 1 1.94 . . . . . . . 69 MET HE1 . 16141 1 472 . 1 1 45 45 MET C C 13 173.78 . . . . . . . 69 MET C . 16141 1 473 . 1 1 45 45 MET CA C 13 53.60 . . . . . . . 69 MET CA . 16141 1 474 . 1 1 45 45 MET CB C 13 37.85 . . . . . . . 69 MET CB . 16141 1 475 . 1 1 45 45 MET CE C 13 17.07 . . . . . . . 69 MET CE . 16141 1 476 . 1 1 45 45 MET CG C 13 32.37 . . . . . . . 69 MET CG . 16141 1 477 . 1 1 45 45 MET N N 15 121.04 . . . . . . . 69 MET N . 16141 1 478 . 1 1 46 46 LEU H H 1 9.12 . . . . . . . 70 LEU HN . 16141 1 479 . 1 1 46 46 LEU HA H 1 4.75 . . . . . . . 70 LEU HA . 16141 1 480 . 1 1 46 46 LEU HB2 H 1 1.73 . . . . . . . 70 LEU HB1 . 16141 1 481 . 1 1 46 46 LEU HB3 H 1 1.73 . . . . . . . 70 LEU HB2 . 16141 1 482 . 1 1 46 46 LEU HD11 H 1 0.85 . . . . . . . 70 LEU HD11 . 16141 1 483 . 1 1 46 46 LEU HD12 H 1 0.85 . . . . . . . 70 LEU HD11 . 16141 1 484 . 1 1 46 46 LEU HD13 H 1 0.85 . . . . . . . 70 LEU HD11 . 16141 1 485 . 1 1 46 46 LEU C C 13 175.69 . . . . . . . 70 LEU C . 16141 1 486 . 1 1 46 46 LEU CA C 13 53.60 . . . . . . . 70 LEU CA . 16141 1 487 . 1 1 46 46 LEU CB C 13 47.08 . . . . . . . 70 LEU CB . 16141 1 488 . 1 1 46 46 LEU CD1 C 13 27.37 . . . . . . . 70 LEU CD1 . 16141 1 489 . 1 1 46 46 LEU N N 15 130.33 . . . . . . . 70 LEU N . 16141 1 490 . 1 1 47 47 ASN H H 1 9.85 . . . . . . . 71 ASN HN . 16141 1 491 . 1 1 47 47 ASN HA H 1 4.41 . . . . . . . 71 ASN HA . 16141 1 492 . 1 1 47 47 ASN HB2 H 1 2.97 . . . . . . . 71 ASN HB1 . 16141 1 493 . 1 1 47 47 ASN HB3 H 1 2.74 . . . . . . . 71 ASN HB2 . 16141 1 494 . 1 1 47 47 ASN HD21 H 1 7.66 . . . . . . . 71 ASN HD21 . 16141 1 495 . 1 1 47 47 ASN HD22 H 1 7.13 . . . . . . . 71 ASN HD22 . 16141 1 496 . 1 1 47 47 ASN C C 13 174.26 . . . . . . . 71 ASN C . 16141 1 497 . 1 1 47 47 ASN CA C 13 54.25 . . . . . . . 71 ASN CA . 16141 1 498 . 1 1 47 47 ASN CB C 13 37.78 . . . . . . . 71 ASN CB . 16141 1 499 . 1 1 47 47 ASN N N 15 130.25 . . . . . . . 71 ASN N . 16141 1 500 . 1 1 47 47 ASN ND2 N 15 114.01 . . . . . . . 71 ASN ND2 . 16141 1 501 . 1 1 48 48 ASN H H 1 9.02 . . . . . . . 72 ASN HN . 16141 1 502 . 1 1 48 48 ASN HA H 1 4.47 . . . . . . . 72 ASN HA . 16141 1 503 . 1 1 48 48 ASN HB2 H 1 3.06 . . . . . . . 72 ASN HB1 . 16141 1 504 . 1 1 48 48 ASN HB3 H 1 3.06 . . . . . . . 72 ASN HB2 . 16141 1 505 . 1 1 48 48 ASN HD21 H 1 7.49 . . . . . . . 72 ASN HD21 . 16141 1 506 . 1 1 48 48 ASN HD22 H 1 6.88 . . . . . . . 72 ASN HD22 . 16141 1 507 . 1 1 48 48 ASN C C 13 173.16 . . . . . . . 72 ASN C . 16141 1 508 . 1 1 48 48 ASN CA C 13 54.81 . . . . . . . 72 ASN CA . 16141 1 509 . 1 1 48 48 ASN CB C 13 38.22 . . . . . . . 72 ASN CB . 16141 1 510 . 1 1 48 48 ASN N N 15 110.38 . . . . . . . 72 ASN N . 16141 1 511 . 1 1 48 48 ASN ND2 N 15 112.35 . . . . . . . 72 ASN ND2 . 16141 1 512 . 1 1 49 49 LYS H H 1 7.88 . . . . . . . 73 LYS HN . 16141 1 513 . 1 1 49 49 LYS HA H 1 4.75 . . . . . . . 73 LYS HA . 16141 1 514 . 1 1 49 49 LYS HB2 H 1 1.86 . . . . . . . 73 LYS HB1 . 16141 1 515 . 1 1 49 49 LYS HB3 H 1 1.76 . . . . . . . 73 LYS HB2 . 16141 1 516 . 1 1 49 49 LYS HD2 H 1 1.43 . . . . . . . 73 LYS HD2 . 16141 1 517 . 1 1 49 49 LYS HE2 H 1 3.07 . . . . . . . 73 LYS HE1 . 16141 1 518 . 1 1 49 49 LYS HE3 H 1 3.07 . . . . . . . 73 LYS HE2 . 16141 1 519 . 1 1 49 49 LYS C C 13 174.14 . . . . . . . 73 LYS C . 16141 1 520 . 1 1 49 49 LYS CA C 13 54.58 . . . . . . . 73 LYS CA . 16141 1 521 . 1 1 49 49 LYS CB C 13 35.48 . . . . . . . 73 LYS CB . 16141 1 522 . 1 1 49 49 LYS CD C 13 24.37 . . . . . . . 73 LYS CD . 16141 1 523 . 1 1 49 49 LYS CE C 13 42.37 . . . . . . . 73 LYS CE . 16141 1 524 . 1 1 49 49 LYS CG C 13 28.37 . . . . . . . 73 LYS CG . 16141 1 525 . 1 1 49 49 LYS N N 15 122.04 . . . . . . . 73 LYS N . 16141 1 526 . 1 1 50 50 VAL H H 1 8.58 . . . . . . . 74 VAL HN . 16141 1 527 . 1 1 50 50 VAL HA H 1 5.03 . . . . . . . 74 VAL HA . 16141 1 528 . 1 1 50 50 VAL HB H 1 1.87 . . . . . . . 74 VAL HB . 16141 1 529 . 1 1 50 50 VAL HG11 H 1 0.84 . . . . . . . 74 VAL HG11 . 16141 1 530 . 1 1 50 50 VAL HG12 H 1 0.84 . . . . . . . 74 VAL HG11 . 16141 1 531 . 1 1 50 50 VAL HG13 H 1 0.84 . . . . . . . 74 VAL HG11 . 16141 1 532 . 1 1 50 50 VAL HG21 H 1 0.70 . . . . . . . 74 VAL HG21 . 16141 1 533 . 1 1 50 50 VAL HG22 H 1 0.70 . . . . . . . 74 VAL HG21 . 16141 1 534 . 1 1 50 50 VAL HG23 H 1 0.70 . . . . . . . 74 VAL HG21 . 16141 1 535 . 1 1 50 50 VAL C C 13 176.46 . . . . . . . 74 VAL C . 16141 1 536 . 1 1 50 50 VAL CA C 13 60.35 . . . . . . . 74 VAL CA . 16141 1 537 . 1 1 50 50 VAL CB C 13 33.49 . . . . . . . 74 VAL CB . 16141 1 538 . 1 1 50 50 VAL CG1 C 13 22.09 . . . . . . . 74 VAL CG1 . 16141 1 539 . 1 1 50 50 VAL CG2 C 13 21.34 . . . . . . . 74 VAL CG2 . 16141 1 540 . 1 1 50 50 VAL N N 15 124.95 . . . . . . . 74 VAL N . 16141 1 541 . 1 1 51 51 GLY H H 1 9.03 . . . . . . . 75 GLY HN . 16141 1 542 . 1 1 51 51 GLY HA2 H 1 4.44 . . . . . . . 75 GLY HA1 . 16141 1 543 . 1 1 51 51 GLY HA3 H 1 4.03 . . . . . . . 75 GLY HA2 . 16141 1 544 . 1 1 51 51 GLY C C 13 171.21 . . . . . . . 75 GLY C . 16141 1 545 . 1 1 51 51 GLY CA C 13 45.42 . . . . . . . 75 GLY CA . 16141 1 546 . 1 1 51 51 GLY N N 15 114.12 . . . . . . . 75 GLY N . 16141 1 547 . 1 1 52 52 ASN H H 1 8.93 . . . . . . . 76 ASN HN . 16141 1 548 . 1 1 52 52 ASN HA H 1 6.21 . . . . . . . 76 ASN HA . 16141 1 549 . 1 1 52 52 ASN HB2 H 1 2.84 . . . . . . . 76 ASN HB1 . 16141 1 550 . 1 1 52 52 ASN HB3 H 1 2.78 . . . . . . . 76 ASN HB2 . 16141 1 551 . 1 1 52 52 ASN HD21 H 1 7.53 . . . . . . . 76 ASN HD21 . 16141 1 552 . 1 1 52 52 ASN HD22 H 1 6.96 . . . . . . . 76 ASN HD22 . 16141 1 553 . 1 1 52 52 ASN C C 13 176.39 . . . . . . . 76 ASN C . 16141 1 554 . 1 1 52 52 ASN CA C 13 51.58 . . . . . . . 76 ASN CA . 16141 1 555 . 1 1 52 52 ASN CB C 13 41.36 . . . . . . . 76 ASN CB . 16141 1 556 . 1 1 52 52 ASN N N 15 117.63 . . . . . . . 76 ASN N . 16141 1 557 . 1 1 52 52 ASN ND2 N 15 112.17 . . . . . . . 76 ASN ND2 . 16141 1 558 . 1 1 53 53 PHE H H 1 9.17 . . . . . . . 77 PHE HN . 16141 1 559 . 1 1 53 53 PHE HA H 1 4.82 . . . . . . . 77 PHE HA . 16141 1 560 . 1 1 53 53 PHE HB2 H 1 3.11 . . . . . . . 77 PHE HB1 . 16141 1 561 . 1 1 53 53 PHE HB3 H 1 2.73 . . . . . . . 77 PHE HB2 . 16141 1 562 . 1 1 53 53 PHE HD1 H 1 6.90 . . . . . . . 77 PHE HD1 . 16141 1 563 . 1 1 53 53 PHE HE1 H 1 7.29 . . . . . . . 77 PHE HE1 . 16141 1 564 . 1 1 53 53 PHE CA C 13 55.96 . . . . . . . 77 PHE CA . 16141 1 565 . 1 1 53 53 PHE CB C 13 41.24 . . . . . . . 77 PHE CB . 16141 1 566 . 1 1 53 53 PHE CD1 C 13 132.85 . . . . . . . 77 PHE CD1 . 16141 1 567 . 1 1 53 53 PHE CE1 C 13 131.43 . . . . . . . 77 PHE CE1 . 16141 1 568 . 1 1 53 53 PHE N N 15 118.86 . . . . . . . 77 PHE N . 16141 1 569 . 1 1 54 54 LYS H H 1 8.60 . . . . . . . 78 LYS HN . 16141 1 570 . 1 1 54 54 LYS HA H 1 4.58 . . . . . . . 78 LYS HA . 16141 1 571 . 1 1 54 54 LYS HB2 H 1 1.28 . . . . . . . 78 LYS HB1 . 16141 1 572 . 1 1 54 54 LYS HB3 H 1 1.38 . . . . . . . 78 LYS HB2 . 16141 1 573 . 1 1 54 54 LYS HD2 H 1 1.09 . . . . . . . 78 LYS HD1 . 16141 1 574 . 1 1 54 54 LYS HD3 H 1 1.09 . . . . . . . 78 LYS HD2 . 16141 1 575 . 1 1 54 54 LYS HE2 H 1 2.76 . . . . . . . 78 LYS HE1 . 16141 1 576 . 1 1 54 54 LYS HE3 H 1 2.76 . . . . . . . 78 LYS HE2 . 16141 1 577 . 1 1 54 54 LYS HG2 H 1 1.33 . . . . . . . 78 LYS HG1 . 16141 1 578 . 1 1 54 54 LYS HG3 H 1 1.29 . . . . . . . 78 LYS HG2 . 16141 1 579 . 1 1 54 54 LYS C C 13 177.41 . . . . . . . 78 LYS C . 16141 1 580 . 1 1 54 54 LYS CA C 13 55.07 . . . . . . . 78 LYS CA . 16141 1 581 . 1 1 54 54 LYS CB C 13 34.51 . . . . . . . 78 LYS CB . 16141 1 582 . 1 1 54 54 LYS CD C 13 26.37 . . . . . . . 78 LYS CD . 16141 1 583 . 1 1 54 54 LYS CE C 13 42.37 . . . . . . . 78 LYS CE . 16141 1 584 . 1 1 54 54 LYS CG C 13 29.37 . . . . . . . 78 LYS CG . 16141 1 585 . 1 1 54 54 LYS N N 15 121.51 . . . . . . . 78 LYS N . 16141 1 586 . 1 1 55 55 PHE H H 1 7.63 . . . . . . . 79 PHE HN . 16141 1 587 . 1 1 55 55 PHE HA H 1 3.59 . . . . . . . 79 PHE HA . 16141 1 588 . 1 1 55 55 PHE HB2 H 1 1.83 . . . . . . . 79 PHE HB1 . 16141 1 589 . 1 1 55 55 PHE HB3 H 1 1.13 . . . . . . . 79 PHE HB2 . 16141 1 590 . 1 1 55 55 PHE HD1 H 1 6.67 . . . . . . . 79 PHE HD1 . 16141 1 591 . 1 1 55 55 PHE HE1 H 1 7.22 . . . . . . . 79 PHE HE1 . 16141 1 592 . 1 1 55 55 PHE C C 13 175.75 . . . . . . . 79 PHE C . 16141 1 593 . 1 1 55 55 PHE CA C 13 58.44 . . . . . . . 79 PHE CA . 16141 1 594 . 1 1 55 55 PHE CB C 13 36.87 . . . . . . . 79 PHE CB . 16141 1 595 . 1 1 55 55 PHE CD1 C 13 132.07 . . . . . . . 79 PHE CD1 . 16141 1 596 . 1 1 55 55 PHE CE1 C 13 131.40 . . . . . . . 79 PHE CE1 . 16141 1 597 . 1 1 55 55 PHE N N 15 122.61 . . . . . . . 79 PHE N . 16141 1 598 . 1 1 56 56 ILE H H 1 6.15 . . . . . . . 80 ILE HN . 16141 1 599 . 1 1 56 56 ILE HA H 1 3.88 . . . . . . . 80 ILE HA . 16141 1 600 . 1 1 56 56 ILE HB H 1 1.62 . . . . . . . 80 ILE HB . 16141 1 601 . 1 1 56 56 ILE HD11 H 1 0.48 . . . . . . . 80 ILE HD11 . 16141 1 602 . 1 1 56 56 ILE HD12 H 1 0.48 . . . . . . . 80 ILE HD11 . 16141 1 603 . 1 1 56 56 ILE HD13 H 1 0.48 . . . . . . . 80 ILE HD11 . 16141 1 604 . 1 1 56 56 ILE HG12 H 1 0.18 . . . . . . . 80 ILE HG11 . 16141 1 605 . 1 1 56 56 ILE HG13 H 1 0.35 . . . . . . . 80 ILE HG12 . 16141 1 606 . 1 1 56 56 ILE HG21 H 1 0.40 . . . . . . . 80 ILE HG21 . 16141 1 607 . 1 1 56 56 ILE HG22 H 1 0.40 . . . . . . . 80 ILE HG21 . 16141 1 608 . 1 1 56 56 ILE HG23 H 1 0.40 . . . . . . . 80 ILE HG21 . 16141 1 609 . 1 1 56 56 ILE C C 13 175.43 . . . . . . . 80 ILE C . 16141 1 610 . 1 1 56 56 ILE CA C 13 62.18 . . . . . . . 80 ILE CA . 16141 1 611 . 1 1 56 56 ILE CB C 13 38.14 . . . . . . . 80 ILE CB . 16141 1 612 . 1 1 56 56 ILE CD1 C 13 13.91 . . . . . . . 80 ILE CD1 . 16141 1 613 . 1 1 56 56 ILE CG1 C 13 25.92 . . . . . . . 80 ILE CG1 . 16141 1 614 . 1 1 56 56 ILE CG2 C 13 17.71 . . . . . . . 80 ILE CG2 . 16141 1 615 . 1 1 56 56 ILE N N 15 112.26 . . . . . . . 80 ILE N . 16141 1 616 . 1 1 57 57 TYR H H 1 6.89 . . . . . . . 81 TYR HN . 16141 1 617 . 1 1 57 57 TYR HA H 1 4.46 . . . . . . . 81 TYR HA . 16141 1 618 . 1 1 57 57 TYR HB2 H 1 3.65 . . . . . . . 81 TYR HB1 . 16141 1 619 . 1 1 57 57 TYR HB3 H 1 2.47 . . . . . . . 81 TYR HB2 . 16141 1 620 . 1 1 57 57 TYR HD1 H 1 6.93 . . . . . . . 81 TYR HD1 . 16141 1 621 . 1 1 57 57 TYR HE1 H 1 6.43 . . . . . . . 81 TYR HE1 . 16141 1 622 . 1 1 57 57 TYR C C 13 174.12 . . . . . . . 81 TYR C . 16141 1 623 . 1 1 57 57 TYR CA C 13 56.48 . . . . . . . 81 TYR CA . 16141 1 624 . 1 1 57 57 TYR CB C 13 39.71 . . . . . . . 81 TYR CB . 16141 1 625 . 1 1 57 57 TYR CD1 C 13 132.73 . . . . . . . 81 TYR CD1 . 16141 1 626 . 1 1 57 57 TYR CE1 C 13 118.05 . . . . . . . 81 TYR CE1 . 16141 1 627 . 1 1 57 57 TYR N N 15 118.25 . . . . . . . 81 TYR N . 16141 1 628 . 1 1 58 58 VAL H H 1 7.36 . . . . . . . 82 VAL HN . 16141 1 629 . 1 1 58 58 VAL HA H 1 5.00 . . . . . . . 82 VAL HA . 16141 1 630 . 1 1 58 58 VAL HB H 1 1.80 . . . . . . . 82 VAL HB . 16141 1 631 . 1 1 58 58 VAL HG11 H 1 0.58 . . . . . . . 82 VAL HG11 . 16141 1 632 . 1 1 58 58 VAL HG12 H 1 0.58 . . . . . . . 82 VAL HG11 . 16141 1 633 . 1 1 58 58 VAL HG13 H 1 0.58 . . . . . . . 82 VAL HG11 . 16141 1 634 . 1 1 58 58 VAL HG21 H 1 0.79 . . . . . . . 82 VAL HG21 . 16141 1 635 . 1 1 58 58 VAL HG22 H 1 0.79 . . . . . . . 82 VAL HG21 . 16141 1 636 . 1 1 58 58 VAL HG23 H 1 0.79 . . . . . . . 82 VAL HG21 . 16141 1 637 . 1 1 58 58 VAL C C 13 173.17 . . . . . . . 82 VAL C . 16141 1 638 . 1 1 58 58 VAL CA C 13 57.50 . . . . . . . 82 VAL CA . 16141 1 639 . 1 1 58 58 VAL CB C 13 35.45 . . . . . . . 82 VAL CB . 16141 1 640 . 1 1 58 58 VAL CG1 C 13 21.03 . . . . . . . 82 VAL CG1 . 16141 1 641 . 1 1 58 58 VAL CG2 C 13 18.70 . . . . . . . 82 VAL CG2 . 16141 1 642 . 1 1 58 58 VAL N N 15 109.70 . . . . . . . 82 VAL N . 16141 1 643 . 1 1 59 59 ASP H H 1 8.66 . . . . . . . 83 ASP HN . 16141 1 644 . 1 1 59 59 ASP HA H 1 5.27 . . . . . . . 83 ASP HA . 16141 1 645 . 1 1 59 59 ASP HB2 H 1 2.53 . . . . . . . 83 ASP HB1 . 16141 1 646 . 1 1 59 59 ASP HB3 H 1 2.66 . . . . . . . 83 ASP HB2 . 16141 1 647 . 1 1 59 59 ASP C C 13 175.65 . . . . . . . 83 ASP C . 16141 1 648 . 1 1 59 59 ASP CA C 13 52.96 . . . . . . . 83 ASP CA . 16141 1 649 . 1 1 59 59 ASP CB C 13 44.36 . . . . . . . 83 ASP CB . 16141 1 650 . 1 1 59 59 ASP N N 15 117.99 . . . . . . . 83 ASP N . 16141 1 651 . 1 1 60 60 VAL H H 1 9.33 . . . . . . . 84 VAL HN . 16141 1 652 . 1 1 60 60 VAL HA H 1 4.22 . . . . . . . 84 VAL HA . 16141 1 653 . 1 1 60 60 VAL HB H 1 2.19 . . . . . . . 84 VAL HB . 16141 1 654 . 1 1 60 60 VAL HG11 H 1 1.30 . . . . . . . 84 VAL HG11 . 16141 1 655 . 1 1 60 60 VAL HG12 H 1 1.30 . . . . . . . 84 VAL HG11 . 16141 1 656 . 1 1 60 60 VAL HG13 H 1 1.30 . . . . . . . 84 VAL HG11 . 16141 1 657 . 1 1 60 60 VAL HG21 H 1 1.10 . . . . . . . 84 VAL HG21 . 16141 1 658 . 1 1 60 60 VAL HG22 H 1 1.10 . . . . . . . 84 VAL HG21 . 16141 1 659 . 1 1 60 60 VAL HG23 H 1 1.10 . . . . . . . 84 VAL HG21 . 16141 1 660 . 1 1 60 60 VAL C C 13 176.46 . . . . . . . 84 VAL C . 16141 1 661 . 1 1 60 60 VAL CA C 13 64.21 . . . . . . . 84 VAL CA . 16141 1 662 . 1 1 60 60 VAL CB C 13 32.17 . . . . . . . 84 VAL CB . 16141 1 663 . 1 1 60 60 VAL CG1 C 13 22.37 . . . . . . . 84 VAL CG1 . 16141 1 664 . 1 1 60 60 VAL CG2 C 13 21.68 . . . . . . . 84 VAL CG2 . 16141 1 665 . 1 1 60 60 VAL N N 15 125.80 . . . . . . . 84 VAL N . 16141 1 666 . 1 1 61 61 ILE H H 1 8.74 . . . . . . . 85 ILE HN . 16141 1 667 . 1 1 61 61 ILE HA H 1 4.51 . . . . . . . 85 ILE HA . 16141 1 668 . 1 1 61 61 ILE HB H 1 1.92 . . . . . . . 85 ILE HB . 16141 1 669 . 1 1 61 61 ILE HD11 H 1 0.86 . . . . . . . 85 ILE HD11 . 16141 1 670 . 1 1 61 61 ILE HD12 H 1 0.86 . . . . . . . 85 ILE HD11 . 16141 1 671 . 1 1 61 61 ILE HD13 H 1 0.86 . . . . . . . 85 ILE HD11 . 16141 1 672 . 1 1 61 61 ILE HG12 H 1 1.41 . . . . . . . 85 ILE HG11 . 16141 1 673 . 1 1 61 61 ILE HG13 H 1 1.41 . . . . . . . 85 ILE HG12 . 16141 1 674 . 1 1 61 61 ILE HG21 H 1 0.92 . . . . . . . 85 ILE HG21 . 16141 1 675 . 1 1 61 61 ILE HG22 H 1 0.92 . . . . . . . 85 ILE HG21 . 16141 1 676 . 1 1 61 61 ILE HG23 H 1 0.92 . . . . . . . 85 ILE HG21 . 16141 1 677 . 1 1 61 61 ILE C C 13 175.53 . . . . . . . 85 ILE C . 16141 1 678 . 1 1 61 61 ILE CA C 13 61.04 . . . . . . . 85 ILE CA . 16141 1 679 . 1 1 61 61 ILE CB C 13 39.76 . . . . . . . 85 ILE CB . 16141 1 680 . 1 1 61 61 ILE CD1 C 13 13.26 . . . . . . . 85 ILE CD1 . 16141 1 681 . 1 1 61 61 ILE CG2 C 13 17.82 . . . . . . . 85 ILE CG2 . 16141 1 682 . 1 1 61 61 ILE N N 15 126.34 . . . . . . . 85 ILE N . 16141 1 683 . 1 1 62 62 SER H H 1 8.33 . . . . . . . 86 SER HN . 16141 1 684 . 1 1 62 62 SER HA H 1 4.64 . . . . . . . 86 SER HA . 16141 1 685 . 1 1 62 62 SER HB2 H 1 3.86 . . . . . . . 86 SER HB1 . 16141 1 686 . 1 1 62 62 SER HB3 H 1 3.94 . . . . . . . 86 SER HB2 . 16141 1 687 . 1 1 62 62 SER C C 13 172.81 . . . . . . . 86 SER C . 16141 1 688 . 1 1 62 62 SER CA C 13 57.90 . . . . . . . 86 SER CA . 16141 1 689 . 1 1 62 62 SER CB C 13 64.62 . . . . . . . 86 SER CB . 16141 1 690 . 1 1 62 62 SER N N 15 120.37 . . . . . . . 86 SER N . 16141 1 691 . 1 1 63 63 GLU H H 1 8.12 . . . . . . . 87 GLU HN . 16141 1 692 . 1 1 63 63 GLU HA H 1 4.28 . . . . . . . 87 GLU HA . 16141 1 693 . 1 1 63 63 GLU HB2 H 1 1.88 . . . . . . . 87 GLU HB1 . 16141 1 694 . 1 1 63 63 GLU HB3 H 1 2.10 . . . . . . . 87 GLU HB2 . 16141 1 695 . 1 1 63 63 GLU CA C 13 57.47 . . . . . . . 87 GLU CA . 16141 1 696 . 1 1 63 63 GLU CB C 13 31.72 . . . . . . . 87 GLU CB . 16141 1 697 . 1 1 63 63 GLU N N 15 128.60 . . . . . . . 87 GLU N . 16141 1 stop_ save_