data_30301 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30301 _Entry.Title ; Solution NMR Structure of a Class I Hydrophobin from Serpula lacrymans ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-01 _Entry.Accession_date 2017-06-01 _Entry.Last_release_date 2017-06-22 _Entry.Original_release_date 2017-06-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 C. Kenward C. . . . 30301 2 D. Langelaan D. N. . . 30301 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Hydophobin . 30301 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30301 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 320 30301 '15N chemical shifts' 100 30301 '1H chemical shifts' 517 30301 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 . . 2018-06-01 . original BMRB . 30301 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5W0Y 'BMRB Entry Tracking System' 30301 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30301 _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 ; Solution NMR Structure of a Class I Hydrophobin from Serpula lacrymans ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C. Kenward C. . . . 30301 1 2 D. Langelaan D. N. . . 30301 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30301 _Assembly.ID 1 _Assembly.Name Hydrophobin _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _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 entity_1 1 $entity_1 A A yes . . . . . . 30301 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30301 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Hydrophobin _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 ; GSGSSQCNAGPVQCCNTLTS ASNSQAAGLIQQLGLSGVGA NVPVGINCNPITGIGAGSGS SCNANPACCDNVYTNGLGVQ CNPINVNL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 19-104' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8440.296 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 GLY . 30301 1 2 2 SER . 30301 1 3 3 GLY . 30301 1 4 4 SER . 30301 1 5 5 SER . 30301 1 6 6 GLN . 30301 1 7 7 CYS . 30301 1 8 8 ASN . 30301 1 9 9 ALA . 30301 1 10 10 GLY . 30301 1 11 11 PRO . 30301 1 12 12 VAL . 30301 1 13 13 GLN . 30301 1 14 14 CYS . 30301 1 15 15 CYS . 30301 1 16 16 ASN . 30301 1 17 17 THR . 30301 1 18 18 LEU . 30301 1 19 19 THR . 30301 1 20 20 SER . 30301 1 21 21 ALA . 30301 1 22 22 SER . 30301 1 23 23 ASN . 30301 1 24 24 SER . 30301 1 25 25 GLN . 30301 1 26 26 ALA . 30301 1 27 27 ALA . 30301 1 28 28 GLY . 30301 1 29 29 LEU . 30301 1 30 30 ILE . 30301 1 31 31 GLN . 30301 1 32 32 GLN . 30301 1 33 33 LEU . 30301 1 34 34 GLY . 30301 1 35 35 LEU . 30301 1 36 36 SER . 30301 1 37 37 GLY . 30301 1 38 38 VAL . 30301 1 39 39 GLY . 30301 1 40 40 ALA . 30301 1 41 41 ASN . 30301 1 42 42 VAL . 30301 1 43 43 PRO . 30301 1 44 44 VAL . 30301 1 45 45 GLY . 30301 1 46 46 ILE . 30301 1 47 47 ASN . 30301 1 48 48 CYS . 30301 1 49 49 ASN . 30301 1 50 50 PRO . 30301 1 51 51 ILE . 30301 1 52 52 THR . 30301 1 53 53 GLY . 30301 1 54 54 ILE . 30301 1 55 55 GLY . 30301 1 56 56 ALA . 30301 1 57 57 GLY . 30301 1 58 58 SER . 30301 1 59 59 GLY . 30301 1 60 60 SER . 30301 1 61 61 SER . 30301 1 62 62 CYS . 30301 1 63 63 ASN . 30301 1 64 64 ALA . 30301 1 65 65 ASN . 30301 1 66 66 PRO . 30301 1 67 67 ALA . 30301 1 68 68 CYS . 30301 1 69 69 CYS . 30301 1 70 70 ASP . 30301 1 71 71 ASN . 30301 1 72 72 VAL . 30301 1 73 73 TYR . 30301 1 74 74 THR . 30301 1 75 75 ASN . 30301 1 76 76 GLY . 30301 1 77 77 LEU . 30301 1 78 78 GLY . 30301 1 79 79 VAL . 30301 1 80 80 GLN . 30301 1 81 81 CYS . 30301 1 82 82 ASN . 30301 1 83 83 PRO . 30301 1 84 84 ILE . 30301 1 85 85 ASN . 30301 1 86 86 VAL . 30301 1 87 87 ASN . 30301 1 88 88 LEU . 30301 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 30301 1 . SER 2 2 30301 1 . GLY 3 3 30301 1 . SER 4 4 30301 1 . SER 5 5 30301 1 . GLN 6 6 30301 1 . CYS 7 7 30301 1 . ASN 8 8 30301 1 . ALA 9 9 30301 1 . GLY 10 10 30301 1 . PRO 11 11 30301 1 . VAL 12 12 30301 1 . GLN 13 13 30301 1 . CYS 14 14 30301 1 . CYS 15 15 30301 1 . ASN 16 16 30301 1 . THR 17 17 30301 1 . LEU 18 18 30301 1 . THR 19 19 30301 1 . SER 20 20 30301 1 . ALA 21 21 30301 1 . SER 22 22 30301 1 . ASN 23 23 30301 1 . SER 24 24 30301 1 . GLN 25 25 30301 1 . ALA 26 26 30301 1 . ALA 27 27 30301 1 . GLY 28 28 30301 1 . LEU 29 29 30301 1 . ILE 30 30 30301 1 . GLN 31 31 30301 1 . GLN 32 32 30301 1 . LEU 33 33 30301 1 . GLY 34 34 30301 1 . LEU 35 35 30301 1 . SER 36 36 30301 1 . GLY 37 37 30301 1 . VAL 38 38 30301 1 . GLY 39 39 30301 1 . ALA 40 40 30301 1 . ASN 41 41 30301 1 . VAL 42 42 30301 1 . PRO 43 43 30301 1 . VAL 44 44 30301 1 . GLY 45 45 30301 1 . ILE 46 46 30301 1 . ASN 47 47 30301 1 . CYS 48 48 30301 1 . ASN 49 49 30301 1 . PRO 50 50 30301 1 . ILE 51 51 30301 1 . THR 52 52 30301 1 . GLY 53 53 30301 1 . ILE 54 54 30301 1 . GLY 55 55 30301 1 . ALA 56 56 30301 1 . GLY 57 57 30301 1 . SER 58 58 30301 1 . GLY 59 59 30301 1 . SER 60 60 30301 1 . SER 61 61 30301 1 . CYS 62 62 30301 1 . ASN 63 63 30301 1 . ALA 64 64 30301 1 . ASN 65 65 30301 1 . PRO 66 66 30301 1 . ALA 67 67 30301 1 . CYS 68 68 30301 1 . CYS 69 69 30301 1 . ASP 70 70 30301 1 . ASN 71 71 30301 1 . VAL 72 72 30301 1 . TYR 73 73 30301 1 . THR 74 74 30301 1 . ASN 75 75 30301 1 . GLY 76 76 30301 1 . LEU 77 77 30301 1 . GLY 78 78 30301 1 . VAL 79 79 30301 1 . GLN 80 80 30301 1 . CYS 81 81 30301 1 . ASN 82 82 30301 1 . PRO 83 83 30301 1 . ILE 84 84 30301 1 . ASN 85 85 30301 1 . VAL 86 86 30301 1 . ASN 87 87 30301 1 . LEU 88 88 30301 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 30301 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 578457 organism . 'Serpula lacrymans var. lacrymans' 'Dry rot fungus' . . Eukaryota Fungi Serpula 'Serpula lacrymans' S7.9 . . . . . . . . . . 'slh4, SERLADRAFT_457525' . 30301 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 30301 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli BL21(DE3) . . . . . . . . . 30301 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30301 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '800 uM [U-13C; U-15N] Slahyd1, 20 mM MES, 50 mM sodium chloride, 90% H2O/10% D2O' _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 MES 'natural abundance' . . . . . . 20 . . mM . . . . 30301 1 2 Slahyd1 '[U-13C; U-15N]' . . 1 $entity_1 . . 800 . . uM . . . . 30301 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30301 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30301 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '100 uM [U-15N] Slahyd1, 20 mM MES, 50 mM sodium chloride, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 MES 'natural abundance' . . . . . . 20 . . mM . . . . 30301 2 2 Slahyd1 [U-15N] . . 1 $entity_1 . . 100 . . uM . . . . 30301 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30301 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 30301 _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' 70 . mM 30301 1 pH 6.5 . pH 30301 1 pressure 1 . atm 30301 1 temperature 298.15 . K 30301 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30301 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version 2.3.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30301 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30301 1 'structure calculation' 30301 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30301 _Software.ID 2 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30301 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30301 2 'data analysis' 30301 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30301 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30301 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30301 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30301 _Software.ID 4 _Software.Type . _Software.Name VNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30301 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30301 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30301 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30301 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30301 _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 NMR_spectrometer_1 Varian INOVA . 600 . . . 30301 1 2 NMR_spectrometer_2 Bruker AvanceIII . 700 . . . 30301 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 30301 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30301 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30301 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30301 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30301 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30301 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30301 1 7 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30301 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30301 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30301 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30301 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30301 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30301 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.782 internal indirect 0.25144953 . . . . . 30301 1 H 1 water protons . . . . ppm 4.782 internal direct 1.0 . . . . . 30301 1 N 15 water protons . . . . ppm 4.782 internal indirect 0.10132912 . . . . . 30301 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30301 _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 $chem_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' . . . 30301 1 2 '3D HNCO' . . . 30301 1 3 '3D HNCACB' . . . 30301 1 4 '3D HN(CA)CO' . . . 30301 1 5 '3D CBCA(CO)NH' . . . 30301 1 6 '3D HCCH-TOCSY' . . . 30301 1 7 '3D HCCH-COSY' . . . 30301 1 8 '2D 1H-13C HSQC' . . . 30301 1 9 '3D 1H-13C NOESY' . . . 30301 1 10 '3D 1H-15N NOESY' . . . 30301 1 11 '2D 1H-15N HSQC' . . . 30301 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.Ambiguity_set_ID _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 1 1 GLY HA2 H 1 3.889 . . 1 . . 782 . A 1 GLY HA2 . 30301 1 2 . 1 1 1 1 GLY HA3 H 1 3.889 . . 1 . . 783 . A 1 GLY HA3 . 30301 1 3 . 1 1 1 1 GLY CA C 13 43.541 . . 1 . . 784 . A 1 GLY CA . 30301 1 4 . 1 1 2 2 SER HA H 1 4.521 0.014 . 1 . . 466 . A 2 SER HA . 30301 1 5 . 1 1 2 2 SER HB2 H 1 3.880 0.01 . 1 . . 467 . A 2 SER HB2 . 30301 1 6 . 1 1 2 2 SER C C 13 174.996 . . 1 . . 363 . A 2 SER C . 30301 1 7 . 1 1 2 2 SER CA C 13 58.431 0.016 . 1 . . 361 . A 2 SER CA . 30301 1 8 . 1 1 2 2 SER CB C 13 63.946 0.014 . 1 . . 362 . A 2 SER CB . 30301 1 9 . 1 1 3 3 GLY H H 1 8.616 0.002 . 1 . . 129 . A 3 GLY H . 30301 1 10 . 1 1 3 3 GLY HA2 H 1 4.011 0.004 . 2 . . 444 . A 3 GLY HA2 . 30301 1 11 . 1 1 3 3 GLY HA3 H 1 4.009 0.007 . 2 . . 449 . A 3 GLY HA3 . 30301 1 12 . 1 1 3 3 GLY C C 13 174.208 0.014 . 1 . . 360 . A 3 GLY C . 30301 1 13 . 1 1 3 3 GLY CA C 13 45.439 0.055 . 1 . . 359 . A 3 GLY CA . 30301 1 14 . 1 1 3 3 GLY N N 15 111.278 0.02 . 1 . . 130 . A 3 GLY N . 30301 1 15 . 1 1 4 4 SER H H 1 8.273 0.002 . 1 . . 357 . A 4 SER H . 30301 1 16 . 1 1 4 4 SER HA H 1 4.518 0.006 . 1 . . 469 . A 4 SER HA . 30301 1 17 . 1 1 4 4 SER HB2 H 1 3.888 0.005 . 1 . . 468 . A 4 SER HB2 . 30301 1 18 . 1 1 4 4 SER C C 13 174.538 0.034 . 1 . . 354 . A 4 SER C . 30301 1 19 . 1 1 4 4 SER CA C 13 58.274 0.069 . 1 . . 355 . A 4 SER CA . 30301 1 20 . 1 1 4 4 SER CB C 13 64.032 0.024 . 1 . . 356 . A 4 SER CB . 30301 1 21 . 1 1 4 4 SER N N 15 115.700 0.015 . 1 . . 358 . A 4 SER N . 30301 1 22 . 1 1 5 5 SER H H 1 8.407 0.002 . 1 . . 67 . A 5 SER H . 30301 1 23 . 1 1 5 5 SER HA H 1 4.516 0.002 . 1 . . 470 . A 5 SER HA . 30301 1 24 . 1 1 5 5 SER HB2 H 1 3.892 0.009 . 1 . . 471 . A 5 SER HB2 . 30301 1 25 . 1 1 5 5 SER C C 13 174.186 0.01 . 1 . . 268 . A 5 SER C . 30301 1 26 . 1 1 5 5 SER CA C 13 58.180 0.069 . 1 . . 270 . A 5 SER CA . 30301 1 27 . 1 1 5 5 SER CB C 13 63.905 0.023 . 1 . . 269 . A 5 SER CB . 30301 1 28 . 1 1 5 5 SER N N 15 117.580 0.01 . 1 . . 68 . A 5 SER N . 30301 1 29 . 1 1 6 6 GLN H H 1 8.260 0.004 . 1 . . 267 . A 6 GLN H . 30301 1 30 . 1 1 6 6 GLN HA H 1 4.313 0.004 . 1 . . 488 . A 6 GLN HA . 30301 1 31 . 1 1 6 6 GLN HB2 H 1 2.079 0.005 . 2 . . 490 . A 6 GLN HB2 . 30301 1 32 . 1 1 6 6 GLN HB3 H 1 1.952 0.006 . 2 . . 491 . A 6 GLN HB3 . 30301 1 33 . 1 1 6 6 GLN HG2 H 1 2.308 0.005 . 1 . . 489 . A 6 GLN HG2 . 30301 1 34 . 1 1 6 6 GLN HE21 H 1 7.540 0.005 . 1 . . 821 . A 6 GLN HE21 . 30301 1 35 . 1 1 6 6 GLN HE22 H 1 6.861 0.0 . 1 . . 823 . A 6 GLN HE22 . 30301 1 36 . 1 1 6 6 GLN C C 13 175.438 0.003 . 1 . . 263 . A 6 GLN C . 30301 1 37 . 1 1 6 6 GLN CA C 13 56.513 0.041 . 1 . . 264 . A 6 GLN CA . 30301 1 38 . 1 1 6 6 GLN CB C 13 30.464 0.071 . 1 . . 265 . A 6 GLN CB . 30301 1 39 . 1 1 6 6 GLN CG C 13 34.143 0.027 . 1 . . 497 . A 6 GLN CG . 30301 1 40 . 1 1 6 6 GLN N N 15 120.807 0.02 . 1 . . 266 . A 6 GLN N . 30301 1 41 . 1 1 6 6 GLN NE2 N 15 112.126 0.045 . 1 . . 822 . A 6 GLN NE2 . 30301 1 42 . 1 1 7 7 CYS H H 1 8.379 0.002 . 1 . . 137 . A 7 CYS H . 30301 1 43 . 1 1 7 7 CYS HA H 1 4.984 0.004 . 1 . . 651 . A 7 CYS HA . 30301 1 44 . 1 1 7 7 CYS HB2 H 1 2.773 0.006 . 2 . . 652 . A 7 CYS HB2 . 30301 1 45 . 1 1 7 7 CYS HB3 H 1 3.429 0.007 . 2 . . 653 . A 7 CYS HB3 . 30301 1 46 . 1 1 7 7 CYS C C 13 175.156 0.004 . 1 . . 262 . A 7 CYS C . 30301 1 47 . 1 1 7 7 CYS CA C 13 52.441 0.025 . 1 . . 261 . A 7 CYS CA . 30301 1 48 . 1 1 7 7 CYS CB C 13 36.873 0.029 . 1 . . 260 . A 7 CYS CB . 30301 1 49 . 1 1 7 7 CYS N N 15 118.067 0.011 . 1 . . 138 . A 7 CYS N . 30301 1 50 . 1 1 8 8 ASN H H 1 9.001 0.003 . 1 . . 105 . A 8 ASN H . 30301 1 51 . 1 1 8 8 ASN HA H 1 4.466 0.003 . 1 . . 793 . A 8 ASN HA . 30301 1 52 . 1 1 8 8 ASN HB2 H 1 2.784 0.004 . 2 . . 544 . A 8 ASN HB2 . 30301 1 53 . 1 1 8 8 ASN HB3 H 1 2.785 0.004 . 2 . . 545 . A 8 ASN HB3 . 30301 1 54 . 1 1 8 8 ASN HD21 H 1 7.701 0.002 . 1 . . 595 . A 8 ASN HD21 . 30301 1 55 . 1 1 8 8 ASN HD22 H 1 6.961 0.003 . 1 . . 596 . A 8 ASN HD22 . 30301 1 56 . 1 1 8 8 ASN C C 13 175.835 0.007 . 1 . . 259 . A 8 ASN C . 30301 1 57 . 1 1 8 8 ASN CA C 13 55.606 0.023 . 1 . . 258 . A 8 ASN CA . 30301 1 58 . 1 1 8 8 ASN CB C 13 38.610 0.019 . 1 . . 257 . A 8 ASN CB . 30301 1 59 . 1 1 8 8 ASN N N 15 121.746 0.014 . 1 . . 106 . A 8 ASN N . 30301 1 60 . 1 1 8 8 ASN ND2 N 15 113.444 0.025 . 1 . . 594 . A 8 ASN ND2 . 30301 1 61 . 1 1 9 9 ALA H H 1 8.281 0.002 . 1 . . 256 . A 9 ALA H . 30301 1 62 . 1 1 9 9 ALA HA H 1 4.467 0.004 . 1 . . 408 . A 9 ALA HA . 30301 1 63 . 1 1 9 9 ALA HB1 H 1 1.406 0.006 . 1 . . 407 . A 9 ALA HB1 . 30301 1 64 . 1 1 9 9 ALA HB2 H 1 1.406 0.006 . 1 . . 407 . A 9 ALA HB2 . 30301 1 65 . 1 1 9 9 ALA HB3 H 1 1.406 0.006 . 1 . . 407 . A 9 ALA HB3 . 30301 1 66 . 1 1 9 9 ALA C C 13 176.523 0.019 . 1 . . 252 . A 9 ALA C . 30301 1 67 . 1 1 9 9 ALA CA C 13 52.397 0.025 . 1 . . 254 . A 9 ALA CA . 30301 1 68 . 1 1 9 9 ALA CB C 13 20.439 0.034 . 1 . . 253 . A 9 ALA CB . 30301 1 69 . 1 1 9 9 ALA N N 15 120.823 0.052 . 1 . . 255 . A 9 ALA N . 30301 1 70 . 1 1 10 10 GLY H H 1 7.661 0.003 . 1 . . 63 . A 10 GLY H . 30301 1 71 . 1 1 10 10 GLY HA2 H 1 4.231 0.004 . 2 . . 785 . A 10 GLY HA2 . 30301 1 72 . 1 1 10 10 GLY HA3 H 1 3.905 0.004 . 2 . . 786 . A 10 GLY HA3 . 30301 1 73 . 1 1 10 10 GLY C C 13 170.069 . . 1 . . 251 . A 10 GLY C . 30301 1 74 . 1 1 10 10 GLY CA C 13 44.741 0.019 . 1 . . 250 . A 10 GLY CA . 30301 1 75 . 1 1 10 10 GLY N N 15 107.441 0.036 . 1 . . 64 . A 10 GLY N . 30301 1 76 . 1 1 11 11 PRO HA H 1 4.538 0.003 . 1 . . 746 . A 11 PRO HA . 30301 1 77 . 1 1 11 11 PRO HB2 H 1 2.277 0.002 . 2 . . 747 . A 11 PRO HB2 . 30301 1 78 . 1 1 11 11 PRO HB3 H 1 1.882 0.008 . 2 . . 792 . A 11 PRO HB3 . 30301 1 79 . 1 1 11 11 PRO HG2 H 1 1.956 0.004 . 2 . . 749 . A 11 PRO HG2 . 30301 1 80 . 1 1 11 11 PRO HG3 H 1 1.795 0.012 . 2 . . 750 . A 11 PRO HG3 . 30301 1 81 . 1 1 11 11 PRO HD2 H 1 3.505 0.012 . 2 . . 751 . A 11 PRO HD2 . 30301 1 82 . 1 1 11 11 PRO HD3 H 1 3.503 0.012 . 2 . . 752 . A 11 PRO HD3 . 30301 1 83 . 1 1 11 11 PRO C C 13 176.379 . . 1 . . 349 . A 11 PRO C . 30301 1 84 . 1 1 11 11 PRO CA C 13 62.284 0.015 . 1 . . 350 . A 11 PRO CA . 30301 1 85 . 1 1 11 11 PRO CB C 13 32.246 0.099 . 1 . . 791 . A 11 PRO CB . 30301 1 86 . 1 1 11 11 PRO CG C 13 26.876 0.071 . 1 . . 748 . A 11 PRO CG . 30301 1 87 . 1 1 11 11 PRO CD C 13 49.435 0.026 . 1 . . 753 . A 11 PRO CD . 30301 1 88 . 1 1 12 12 VAL H H 1 8.344 0.002 . 1 . . 95 . A 12 VAL H . 30301 1 89 . 1 1 12 12 VAL HA H 1 3.973 0.003 . 1 . . 562 . A 12 VAL HA . 30301 1 90 . 1 1 12 12 VAL HB H 1 1.870 0.009 . 1 . . 563 . A 12 VAL HB . 30301 1 91 . 1 1 12 12 VAL HG11 H 1 1.036 0.005 . 2 . . 564 . A 12 VAL HG11 . 30301 1 92 . 1 1 12 12 VAL HG12 H 1 1.036 0.005 . 2 . . 564 . A 12 VAL HG12 . 30301 1 93 . 1 1 12 12 VAL HG13 H 1 1.036 0.005 . 2 . . 564 . A 12 VAL HG13 . 30301 1 94 . 1 1 12 12 VAL HG21 H 1 0.937 0.017 . 2 . . 565 . A 12 VAL HG21 . 30301 1 95 . 1 1 12 12 VAL HG22 H 1 0.937 0.017 . 2 . . 565 . A 12 VAL HG22 . 30301 1 96 . 1 1 12 12 VAL HG23 H 1 0.937 0.017 . 2 . . 565 . A 12 VAL HG23 . 30301 1 97 . 1 1 12 12 VAL C C 13 175.235 0.006 . 1 . . 348 . A 12 VAL C . 30301 1 98 . 1 1 12 12 VAL CA C 13 64.540 0.036 . 1 . . 346 . A 12 VAL CA . 30301 1 99 . 1 1 12 12 VAL CB C 13 32.025 0.043 . 1 . . 347 . A 12 VAL CB . 30301 1 100 . 1 1 12 12 VAL CG1 C 13 22.764 0.081 . 2 . . 566 . A 12 VAL CG1 . 30301 1 101 . 1 1 12 12 VAL CG2 C 13 22.520 0.11 . 2 . . 561 . A 12 VAL CG2 . 30301 1 102 . 1 1 12 12 VAL N N 15 122.156 0.019 . 1 . . 96 . A 12 VAL N . 30301 1 103 . 1 1 13 13 GLN H H 1 8.989 0.005 . 1 . . 344 . A 13 GLN H . 30301 1 104 . 1 1 13 13 GLN HA H 1 4.557 0.004 . 1 . . 492 . A 13 GLN HA . 30301 1 105 . 1 1 13 13 GLN HB2 H 1 1.972 0.01 . 2 . . 494 . A 13 GLN HB2 . 30301 1 106 . 1 1 13 13 GLN HB3 H 1 1.654 0.006 . 2 . . 495 . A 13 GLN HB3 . 30301 1 107 . 1 1 13 13 GLN HG2 H 1 2.546 0.016 . 2 . . 493 . A 13 GLN HG2 . 30301 1 108 . 1 1 13 13 GLN HG3 H 1 1.736 0.011 . 2 . . 817 . A 13 GLN HG3 . 30301 1 109 . 1 1 13 13 GLN HE21 H 1 6.657 0.002 . 1 . . 585 . A 13 GLN HE21 . 30301 1 110 . 1 1 13 13 GLN HE22 H 1 6.188 0.009 . 1 . . 587 . A 13 GLN HE22 . 30301 1 111 . 1 1 13 13 GLN C C 13 175.038 0.003 . 1 . . 342 . A 13 GLN C . 30301 1 112 . 1 1 13 13 GLN CA C 13 53.299 0.035 . 1 . . 340 . A 13 GLN CA . 30301 1 113 . 1 1 13 13 GLN CB C 13 31.633 0.078 . 1 . . 343 . A 13 GLN CB . 30301 1 114 . 1 1 13 13 GLN CG C 13 32.864 0.044 . 1 . . 496 . A 13 GLN CG . 30301 1 115 . 1 1 13 13 GLN N N 15 123.689 0.008 . 1 . . 345 . A 13 GLN N . 30301 1 116 . 1 1 13 13 GLN NE2 N 15 107.861 0.043 . 1 . . 586 . A 13 GLN NE2 . 30301 1 117 . 1 1 14 14 CYS H H 1 9.474 0.011 . 1 . . 59 . A 14 CYS H . 30301 1 118 . 1 1 14 14 CYS HA H 1 5.033 0.008 . 1 . . 657 . A 14 CYS HA . 30301 1 119 . 1 1 14 14 CYS HB2 H 1 3.400 0.004 . 2 . . 658 . A 14 CYS HB2 . 30301 1 120 . 1 1 14 14 CYS HB3 H 1 2.672 0.003 . 2 . . 659 . A 14 CYS HB3 . 30301 1 121 . 1 1 14 14 CYS C C 13 175.269 0.087 . 1 . . 341 . A 14 CYS C . 30301 1 122 . 1 1 14 14 CYS CA C 13 54.065 0.024 . 1 . . 338 . A 14 CYS CA . 30301 1 123 . 1 1 14 14 CYS CB C 13 38.819 0.047 . 1 . . 337 . A 14 CYS CB . 30301 1 124 . 1 1 14 14 CYS N N 15 120.868 0.015 . 1 . . 60 . A 14 CYS N . 30301 1 125 . 1 1 15 15 CYS H H 1 8.892 0.003 . 1 . . 89 . A 15 CYS H . 30301 1 126 . 1 1 15 15 CYS HA H 1 5.356 0.008 . 1 . . 654 . A 15 CYS HA . 30301 1 127 . 1 1 15 15 CYS HB2 H 1 2.721 0.011 . 2 . . 655 . A 15 CYS HB2 . 30301 1 128 . 1 1 15 15 CYS HB3 H 1 2.721 0.012 . 2 . . 656 . A 15 CYS HB3 . 30301 1 129 . 1 1 15 15 CYS C C 13 174.446 0.0 . 1 . . 336 . A 15 CYS C . 30301 1 130 . 1 1 15 15 CYS CA C 13 55.169 0.048 . 1 . . 335 . A 15 CYS CA . 30301 1 131 . 1 1 15 15 CYS CB C 13 46.628 0.03 . 1 . . 334 . A 15 CYS CB . 30301 1 132 . 1 1 15 15 CYS N N 15 127.265 0.014 . 1 . . 90 . A 15 CYS N . 30301 1 133 . 1 1 16 16 ASN H H 1 8.289 0.003 . 1 . . 21 . A 16 ASN H . 30301 1 134 . 1 1 16 16 ASN HA H 1 4.379 0.003 . 1 . . 541 . A 16 ASN HA . 30301 1 135 . 1 1 16 16 ASN HB2 H 1 2.966 0.008 . 2 . . 542 . A 16 ASN HB2 . 30301 1 136 . 1 1 16 16 ASN HB3 H 1 2.866 0.008 . 2 . . 543 . A 16 ASN HB3 . 30301 1 137 . 1 1 16 16 ASN HD21 H 1 7.751 0.005 . 1 . . 799 . A 16 ASN HD21 . 30301 1 138 . 1 1 16 16 ASN HD22 H 1 7.077 0.0 . 1 . . 801 . A 16 ASN HD22 . 30301 1 139 . 1 1 16 16 ASN C C 13 175.418 0.014 . 1 . . 331 . A 16 ASN C . 30301 1 140 . 1 1 16 16 ASN CA C 13 57.327 0.049 . 1 . . 332 . A 16 ASN CA . 30301 1 141 . 1 1 16 16 ASN CB C 13 39.316 0.021 . 1 . . 333 . A 16 ASN CB . 30301 1 142 . 1 1 16 16 ASN N N 15 126.290 0.009 . 1 . . 22 . A 16 ASN N . 30301 1 143 . 1 1 16 16 ASN ND2 N 15 112.307 0.015 . 1 . . 800 . A 16 ASN ND2 . 30301 1 144 . 1 1 17 17 THR H H 1 7.553 0.002 . 1 . . 85 . A 17 THR H . 30301 1 145 . 1 1 17 17 THR HA H 1 4.479 0.003 . 1 . . 431 . A 17 THR HA . 30301 1 146 . 1 1 17 17 THR HB H 1 3.714 0.004 . 1 . . 430 . A 17 THR HB . 30301 1 147 . 1 1 17 17 THR HG21 H 1 1.083 0.005 . 1 . . 429 . A 17 THR HG21 . 30301 1 148 . 1 1 17 17 THR HG22 H 1 1.083 0.005 . 1 . . 429 . A 17 THR HG22 . 30301 1 149 . 1 1 17 17 THR HG23 H 1 1.083 0.005 . 1 . . 429 . A 17 THR HG23 . 30301 1 150 . 1 1 17 17 THR C C 13 172.392 . . 1 . . 330 . A 17 THR C . 30301 1 151 . 1 1 17 17 THR CA C 13 61.404 0.031 . 1 . . 328 . A 17 THR CA . 30301 1 152 . 1 1 17 17 THR CB C 13 72.872 0.015 . 1 . . 329 . A 17 THR CB . 30301 1 153 . 1 1 17 17 THR CG2 C 13 21.674 0.025 . 1 . . 432 . A 17 THR CG2 . 30301 1 154 . 1 1 17 17 THR N N 15 110.091 0.015 . 1 . . 86 . A 17 THR N . 30301 1 155 . 1 1 18 18 LEU H H 1 8.705 0.002 . 1 . . 115 . A 18 LEU H . 30301 1 156 . 1 1 18 18 LEU HA H 1 5.198 0.004 . 1 . . 691 . A 18 LEU HA . 30301 1 157 . 1 1 18 18 LEU HB2 H 1 1.655 0.004 . 2 . . 692 . A 18 LEU HB2 . 30301 1 158 . 1 1 18 18 LEU HB3 H 1 1.525 0.01 . 2 . . 693 . A 18 LEU HB3 . 30301 1 159 . 1 1 18 18 LEU HG H 1 1.326 0.007 . 1 . . 694 . A 18 LEU HG . 30301 1 160 . 1 1 18 18 LEU HD11 H 1 0.733 0.007 . 2 . . 696 . A 18 LEU HD11 . 30301 1 161 . 1 1 18 18 LEU HD12 H 1 0.733 0.007 . 2 . . 696 . A 18 LEU HD12 . 30301 1 162 . 1 1 18 18 LEU HD13 H 1 0.733 0.007 . 2 . . 696 . A 18 LEU HD13 . 30301 1 163 . 1 1 18 18 LEU HD21 H 1 0.607 0.002 . 2 . . 698 . A 18 LEU HD21 . 30301 1 164 . 1 1 18 18 LEU HD22 H 1 0.607 0.002 . 2 . . 698 . A 18 LEU HD22 . 30301 1 165 . 1 1 18 18 LEU HD23 H 1 0.607 0.002 . 2 . . 698 . A 18 LEU HD23 . 30301 1 166 . 1 1 18 18 LEU C C 13 175.401 0.005 . 1 . . 327 . A 18 LEU C . 30301 1 167 . 1 1 18 18 LEU CA C 13 54.048 0.035 . 1 . . 325 . A 18 LEU CA . 30301 1 168 . 1 1 18 18 LEU CB C 13 42.047 0.038 . 1 . . 326 . A 18 LEU CB . 30301 1 169 . 1 1 18 18 LEU CG C 13 27.261 0.033 . 1 . . 695 . A 18 LEU CG . 30301 1 170 . 1 1 18 18 LEU CD1 C 13 25.897 0.005 . 2 . . 697 . A 18 LEU CD1 . 30301 1 171 . 1 1 18 18 LEU CD2 C 13 23.511 0.023 . 2 . . 699 . A 18 LEU CD2 . 30301 1 172 . 1 1 18 18 LEU N N 15 126.691 0.024 . 1 . . 116 . A 18 LEU N . 30301 1 173 . 1 1 19 19 THR H H 1 8.828 0.006 . 1 . . 35 . A 19 THR H . 30301 1 174 . 1 1 19 19 THR HA H 1 4.759 0.015 . 1 . . 434 . A 19 THR HA . 30301 1 175 . 1 1 19 19 THR HB H 1 4.052 0.005 . 1 . . 433 . A 19 THR HB . 30301 1 176 . 1 1 19 19 THR HG21 H 1 0.973 0.006 . 1 . . 435 . A 19 THR HG21 . 30301 1 177 . 1 1 19 19 THR HG22 H 1 0.973 0.006 . 1 . . 435 . A 19 THR HG22 . 30301 1 178 . 1 1 19 19 THR HG23 H 1 0.973 0.006 . 1 . . 435 . A 19 THR HG23 . 30301 1 179 . 1 1 19 19 THR C C 13 173.443 0.006 . 1 . . 324 . A 19 THR C . 30301 1 180 . 1 1 19 19 THR CA C 13 59.097 . . 1 . . 323 . A 19 THR CA . 30301 1 181 . 1 1 19 19 THR CB C 13 68.407 0.036 . 1 . . 322 . A 19 THR CB . 30301 1 182 . 1 1 19 19 THR CG2 C 13 17.573 0.035 . 1 . . 436 . A 19 THR CG2 . 30301 1 183 . 1 1 19 19 THR N N 15 120.204 0.023 . 1 . . 36 . A 19 THR N . 30301 1 184 . 1 1 20 20 SER H H 1 8.883 0.003 . 1 . . 320 . A 20 SER H . 30301 1 185 . 1 1 20 20 SER HA H 1 5.435 0.003 . 1 . . 473 . A 20 SER HA . 30301 1 186 . 1 1 20 20 SER HB2 H 1 4.009 0.019 . 1 . . 472 . A 20 SER HB2 . 30301 1 187 . 1 1 20 20 SER C C 13 175.525 0.003 . 1 . . 238 . A 20 SER C . 30301 1 188 . 1 1 20 20 SER CA C 13 56.902 0.084 . 1 . . 240 . A 20 SER CA . 30301 1 189 . 1 1 20 20 SER CB C 13 66.376 0.009 . 1 . . 239 . A 20 SER CB . 30301 1 190 . 1 1 20 20 SER N N 15 119.108 0.015 . 1 . . 321 . A 20 SER N . 30301 1 191 . 1 1 21 21 ALA H H 1 8.520 0.006 . 1 . . 75 . A 21 ALA H . 30301 1 192 . 1 1 21 21 ALA HA H 1 3.719 0.015 . 1 . . 409 . A 21 ALA HA . 30301 1 193 . 1 1 21 21 ALA HB1 H 1 1.385 0.015 . 1 . . 410 . A 21 ALA HB1 . 30301 1 194 . 1 1 21 21 ALA HB2 H 1 1.385 0.015 . 1 . . 410 . A 21 ALA HB2 . 30301 1 195 . 1 1 21 21 ALA HB3 H 1 1.385 0.015 . 1 . . 410 . A 21 ALA HB3 . 30301 1 196 . 1 1 21 21 ALA C C 13 176.571 0.008 . 1 . . 237 . A 21 ALA C . 30301 1 197 . 1 1 21 21 ALA CA C 13 55.232 0.033 . 1 . . 236 . A 21 ALA CA . 30301 1 198 . 1 1 21 21 ALA CB C 13 19.024 0.023 . 1 . . 235 . A 21 ALA CB . 30301 1 199 . 1 1 21 21 ALA N N 15 123.689 0.009 . 1 . . 76 . A 21 ALA N . 30301 1 200 . 1 1 22 22 SER H H 1 7.684 0.004 . 1 . . 23 . A 22 SER H . 30301 1 201 . 1 1 22 22 SER HA H 1 4.236 0.006 . 1 . . 474 . A 22 SER HA . 30301 1 202 . 1 1 22 22 SER HB2 H 1 4.007 0.004 . 2 . . 475 . A 22 SER HB2 . 30301 1 203 . 1 1 22 22 SER HB3 H 1 3.894 0.007 . 2 . . 476 . A 22 SER HB3 . 30301 1 204 . 1 1 22 22 SER C C 13 175.601 0.0 . 1 . . 243 . A 22 SER C . 30301 1 205 . 1 1 22 22 SER CA C 13 58.553 0.029 . 1 . . 241 . A 22 SER CA . 30301 1 206 . 1 1 22 22 SER CB C 13 63.500 0.062 . 1 . . 242 . A 22 SER CB . 30301 1 207 . 1 1 22 22 SER N N 15 106.922 0.007 . 1 . . 24 . A 22 SER N . 30301 1 208 . 1 1 23 23 ASN H H 1 7.914 0.003 . 1 . . 244 . A 23 ASN H . 30301 1 209 . 1 1 23 23 ASN HA H 1 4.443 0.003 . 1 . . 538 . A 23 ASN HA . 30301 1 210 . 1 1 23 23 ASN HB2 H 1 3.287 0.003 . 2 . . 539 . A 23 ASN HB2 . 30301 1 211 . 1 1 23 23 ASN HB3 H 1 2.817 0.005 . 2 . . 540 . A 23 ASN HB3 . 30301 1 212 . 1 1 23 23 ASN HD21 H 1 7.205 0.002 . 1 . . 580 . A 23 ASN HD21 . 30301 1 213 . 1 1 23 23 ASN HD22 H 1 7.913 0.002 . 1 . . 581 . A 23 ASN HD22 . 30301 1 214 . 1 1 23 23 ASN C C 13 176.447 . . 1 . . 248 . A 23 ASN C . 30301 1 215 . 1 1 23 23 ASN CA C 13 54.845 0.022 . 1 . . 246 . A 23 ASN CA . 30301 1 216 . 1 1 23 23 ASN CB C 13 42.050 0.022 . 1 . . 247 . A 23 ASN CB . 30301 1 217 . 1 1 23 23 ASN N N 15 125.053 0.011 . 1 . . 245 . A 23 ASN N . 30301 1 218 . 1 1 23 23 ASN ND2 N 15 114.821 0.022 . 1 . . 579 . A 23 ASN ND2 . 30301 1 219 . 1 1 24 24 SER H H 1 9.091 0.002 . 1 . . 47 . A 24 SER H . 30301 1 220 . 1 1 24 24 SER HA H 1 4.071 0.015 . 1 . . 478 . A 24 SER HA . 30301 1 221 . 1 1 24 24 SER HB2 H 1 3.941 0.004 . 1 . . 479 . A 24 SER HB2 . 30301 1 222 . 1 1 24 24 SER C C 13 176.567 0.076 . 1 . . 193 . A 24 SER C . 30301 1 223 . 1 1 24 24 SER CA C 13 62.402 0.093 . 1 . . 192 . A 24 SER CA . 30301 1 224 . 1 1 24 24 SER CB C 13 62.561 0.08 . 1 . . 249 . A 24 SER CB . 30301 1 225 . 1 1 24 24 SER N N 15 122.137 0.019 . 1 . . 48 . A 24 SER N . 30301 1 226 . 1 1 25 25 GLN H H 1 8.166 0.004 . 1 . . 77 . A 25 GLN H . 30301 1 227 . 1 1 25 25 GLN HA H 1 4.179 0.008 . 1 . . 477 . A 25 GLN HA . 30301 1 228 . 1 1 25 25 GLN HB2 H 1 2.229 0.012 . 2 . . 501 . A 25 GLN HB2 . 30301 1 229 . 1 1 25 25 GLN HB3 H 1 2.100 0.004 . 2 . . 502 . A 25 GLN HB3 . 30301 1 230 . 1 1 25 25 GLN HG2 H 1 2.488 0.004 . 2 . . 500 . A 25 GLN HG2 . 30301 1 231 . 1 1 25 25 GLN HG3 H 1 2.242 0.007 . 2 . . 787 . A 25 GLN HG3 . 30301 1 232 . 1 1 25 25 GLN HE21 H 1 6.844 0.001 . 1 . . 604 . A 25 GLN HE21 . 30301 1 233 . 1 1 25 25 GLN HE22 H 1 7.540 0.003 . 1 . . 605 . A 25 GLN HE22 . 30301 1 234 . 1 1 25 25 GLN C C 13 178.761 0.011 . 1 . . 189 . A 25 GLN C . 30301 1 235 . 1 1 25 25 GLN CA C 13 58.613 0.054 . 1 . . 190 . A 25 GLN CA . 30301 1 236 . 1 1 25 25 GLN CB C 13 28.601 0.053 . 1 . . 191 . A 25 GLN CB . 30301 1 237 . 1 1 25 25 GLN CG C 13 34.275 0.034 . 1 . . 499 . A 25 GLN CG . 30301 1 238 . 1 1 25 25 GLN N N 15 121.524 0.014 . 1 . . 78 . A 25 GLN N . 30301 1 239 . 1 1 25 25 GLN NE2 N 15 111.064 0.031 . 1 . . 603 . A 25 GLN NE2 . 30301 1 240 . 1 1 26 26 ALA H H 1 7.824 0.003 . 1 . . 29 . A 26 ALA H . 30301 1 241 . 1 1 26 26 ALA HA H 1 3.927 0.012 . 1 . . 411 . A 26 ALA HA . 30301 1 242 . 1 1 26 26 ALA HB1 H 1 1.412 0.008 . 1 . . 412 . A 26 ALA HB1 . 30301 1 243 . 1 1 26 26 ALA HB2 H 1 1.412 0.008 . 1 . . 412 . A 26 ALA HB2 . 30301 1 244 . 1 1 26 26 ALA HB3 H 1 1.412 0.008 . 1 . . 412 . A 26 ALA HB3 . 30301 1 245 . 1 1 26 26 ALA C C 13 178.539 0.018 . 1 . . 147 . A 26 ALA C . 30301 1 246 . 1 1 26 26 ALA CA C 13 54.932 0.029 . 1 . . 145 . A 26 ALA CA . 30301 1 247 . 1 1 26 26 ALA CB C 13 20.339 0.061 . 1 . . 143 . A 26 ALA CB . 30301 1 248 . 1 1 26 26 ALA N N 15 122.235 0.017 . 1 . . 30 . A 26 ALA N . 30301 1 249 . 1 1 27 27 ALA H H 1 9.021 0.004 . 1 . . 19 . A 27 ALA H . 30301 1 250 . 1 1 27 27 ALA HA H 1 4.009 0.007 . 1 . . 413 . A 27 ALA HA . 30301 1 251 . 1 1 27 27 ALA HB1 H 1 1.431 0.01 . 1 . . 414 . A 27 ALA HB1 . 30301 1 252 . 1 1 27 27 ALA HB2 H 1 1.431 0.01 . 1 . . 414 . A 27 ALA HB2 . 30301 1 253 . 1 1 27 27 ALA HB3 H 1 1.431 0.01 . 1 . . 414 . A 27 ALA HB3 . 30301 1 254 . 1 1 27 27 ALA C C 13 181.000 0.004 . 1 . . 148 . A 27 ALA C . 30301 1 255 . 1 1 27 27 ALA CA C 13 55.570 0.047 . 1 . . 146 . A 27 ALA CA . 30301 1 256 . 1 1 27 27 ALA CB C 13 18.136 0.045 . 1 . . 144 . A 27 ALA CB . 30301 1 257 . 1 1 27 27 ALA N N 15 119.960 0.018 . 1 . . 20 . A 27 ALA N . 30301 1 258 . 1 1 28 28 GLY H H 1 7.782 0.004 . 1 . . 11 . A 28 GLY H . 30301 1 259 . 1 1 28 28 GLY HA2 H 1 3.942 0.015 . 2 . . 445 . A 28 GLY HA2 . 30301 1 260 . 1 1 28 28 GLY HA3 H 1 3.944 0.013 . 2 . . 448 . A 28 GLY HA3 . 30301 1 261 . 1 1 28 28 GLY C C 13 176.399 0.011 . 1 . . 150 . A 28 GLY C . 30301 1 262 . 1 1 28 28 GLY CA C 13 47.067 0.051 . 1 . . 149 . A 28 GLY CA . 30301 1 263 . 1 1 28 28 GLY N N 15 104.500 0.011 . 1 . . 12 . A 28 GLY N . 30301 1 264 . 1 1 29 29 LEU H H 1 7.388 0.003 . 1 . . 101 . A 29 LEU H . 30301 1 265 . 1 1 29 29 LEU HA H 1 4.056 0.014 . 1 . . 766 . A 29 LEU HA . 30301 1 266 . 1 1 29 29 LEU HB2 H 1 2.155 0.008 . 2 . . 767 . A 29 LEU HB2 . 30301 1 267 . 1 1 29 29 LEU HB3 H 1 1.363 0.012 . 2 . . 768 . A 29 LEU HB3 . 30301 1 268 . 1 1 29 29 LEU HG H 1 1.874 0.007 . 1 . . 777 . A 29 LEU HG . 30301 1 269 . 1 1 29 29 LEU HD11 H 1 0.966 0.013 . 2 . . 774 . A 29 LEU HD11 . 30301 1 270 . 1 1 29 29 LEU HD12 H 1 0.966 0.013 . 2 . . 774 . A 29 LEU HD12 . 30301 1 271 . 1 1 29 29 LEU HD13 H 1 0.966 0.013 . 2 . . 774 . A 29 LEU HD13 . 30301 1 272 . 1 1 29 29 LEU HD21 H 1 0.938 0.019 . 2 . . 776 . A 29 LEU HD21 . 30301 1 273 . 1 1 29 29 LEU HD22 H 1 0.938 0.019 . 2 . . 776 . A 29 LEU HD22 . 30301 1 274 . 1 1 29 29 LEU HD23 H 1 0.938 0.019 . 2 . . 776 . A 29 LEU HD23 . 30301 1 275 . 1 1 29 29 LEU C C 13 179.006 0.014 . 1 . . 152 . A 29 LEU C . 30301 1 276 . 1 1 29 29 LEU CA C 13 57.913 0.06 . 1 . . 151 . A 29 LEU CA . 30301 1 277 . 1 1 29 29 LEU CB C 13 42.680 0.035 . 1 . . 153 . A 29 LEU CB . 30301 1 278 . 1 1 29 29 LEU CG C 13 27.314 0.049 . 1 . . 778 . A 29 LEU CG . 30301 1 279 . 1 1 29 29 LEU CD1 C 13 27.423 0.04 . 2 . . 773 . A 29 LEU CD1 . 30301 1 280 . 1 1 29 29 LEU CD2 C 13 22.572 0.01 . 2 . . 775 . A 29 LEU CD2 . 30301 1 281 . 1 1 29 29 LEU N N 15 123.755 0.005 . 1 . . 102 . A 29 LEU N . 30301 1 282 . 1 1 30 30 ILE H H 1 8.281 0.008 . 1 . . 79 . A 30 ILE H . 30301 1 283 . 1 1 30 30 ILE HA H 1 3.321 0.006 . 1 . . 615 . A 30 ILE HA . 30301 1 284 . 1 1 30 30 ILE HB H 1 1.902 0.009 . 1 . . 616 . A 30 ILE HB . 30301 1 285 . 1 1 30 30 ILE HG12 H 1 0.717 0.012 . 2 . . 617 . A 30 ILE HG12 . 30301 1 286 . 1 1 30 30 ILE HG13 H 1 1.869 0.006 . 2 . . 622 . A 30 ILE HG13 . 30301 1 287 . 1 1 30 30 ILE HG21 H 1 0.877 0.009 . 1 . . 619 . A 30 ILE HG21 . 30301 1 288 . 1 1 30 30 ILE HG22 H 1 0.877 0.009 . 1 . . 619 . A 30 ILE HG22 . 30301 1 289 . 1 1 30 30 ILE HG23 H 1 0.877 0.009 . 1 . . 619 . A 30 ILE HG23 . 30301 1 290 . 1 1 30 30 ILE HD11 H 1 0.853 0.01 . 1 . . 621 . A 30 ILE HD11 . 30301 1 291 . 1 1 30 30 ILE HD12 H 1 0.853 0.01 . 1 . . 621 . A 30 ILE HD12 . 30301 1 292 . 1 1 30 30 ILE HD13 H 1 0.853 0.01 . 1 . . 621 . A 30 ILE HD13 . 30301 1 293 . 1 1 30 30 ILE C C 13 178.325 0.011 . 1 . . 155 . A 30 ILE C . 30301 1 294 . 1 1 30 30 ILE CA C 13 65.861 0.017 . 1 . . 156 . A 30 ILE CA . 30301 1 295 . 1 1 30 30 ILE CB C 13 38.691 0.032 . 1 . . 154 . A 30 ILE CB . 30301 1 296 . 1 1 30 30 ILE CG1 C 13 31.907 0.039 . 1 . . 620 . A 30 ILE CG1 . 30301 1 297 . 1 1 30 30 ILE CG2 C 13 17.538 0.043 . 1 . . 618 . A 30 ILE CG2 . 30301 1 298 . 1 1 30 30 ILE CD1 C 13 14.274 0.046 . 1 . . 623 . A 30 ILE CD1 . 30301 1 299 . 1 1 30 30 ILE N N 15 120.668 0.035 . 1 . . 80 . A 30 ILE N . 30301 1 300 . 1 1 31 31 GLN H H 1 8.013 0.004 . 1 . . 65 . A 31 GLN H . 30301 1 301 . 1 1 31 31 GLN HA H 1 4.131 0.009 . 1 . . 416 . A 31 GLN HA . 30301 1 302 . 1 1 31 31 GLN HB2 H 1 2.165 0.009 . 2 . . 417 . A 31 GLN HB2 . 30301 1 303 . 1 1 31 31 GLN HB3 H 1 2.165 0.01 . 2 . . 503 . A 31 GLN HB3 . 30301 1 304 . 1 1 31 31 GLN HG2 H 1 2.398 0.008 . 2 . . 418 . A 31 GLN HG2 . 30301 1 305 . 1 1 31 31 GLN HG3 H 1 2.494 0.004 . 2 . . 419 . A 31 GLN HG3 . 30301 1 306 . 1 1 31 31 GLN HE21 H 1 6.807 0.013 . 1 . . 814 . A 31 GLN HE21 . 30301 1 307 . 1 1 31 31 GLN HE22 H 1 7.430 0.013 . 1 . . 816 . A 31 GLN HE22 . 30301 1 308 . 1 1 31 31 GLN C C 13 179.815 0.01 . 1 . . 159 . A 31 GLN C . 30301 1 309 . 1 1 31 31 GLN CA C 13 58.621 0.047 . 1 . . 157 . A 31 GLN CA . 30301 1 310 . 1 1 31 31 GLN CB C 13 28.324 0.052 . 1 . . 158 . A 31 GLN CB . 30301 1 311 . 1 1 31 31 GLN CG C 13 34.011 0.101 . 1 . . 415 . A 31 GLN CG . 30301 1 312 . 1 1 31 31 GLN N N 15 118.737 0.018 . 1 . . 66 . A 31 GLN N . 30301 1 313 . 1 1 31 31 GLN NE2 N 15 111.485 0.014 . 1 . . 815 . A 31 GLN NE2 . 30301 1 314 . 1 1 32 32 GLN H H 1 8.013 0.003 . 1 . . 27 . A 32 GLN H . 30301 1 315 . 1 1 32 32 GLN HA H 1 3.988 0.006 . 1 . . 504 . A 32 GLN HA . 30301 1 316 . 1 1 32 32 GLN HB2 H 1 2.185 0.006 . 1 . . 507 . A 32 GLN HB2 . 30301 1 317 . 1 1 32 32 GLN HG2 H 1 2.589 0.005 . 2 . . 505 . A 32 GLN HG2 . 30301 1 318 . 1 1 32 32 GLN HG3 H 1 2.335 0.014 . 2 . . 506 . A 32 GLN HG3 . 30301 1 319 . 1 1 32 32 GLN HE21 H 1 6.795 0.001 . 1 . . 811 . A 32 GLN HE21 . 30301 1 320 . 1 1 32 32 GLN HE22 H 1 7.496 0.001 . 1 . . 813 . A 32 GLN HE22 . 30301 1 321 . 1 1 32 32 GLN C C 13 177.893 0.003 . 1 . . 161 . A 32 GLN C . 30301 1 322 . 1 1 32 32 GLN CA C 13 58.794 0.037 . 1 . . 162 . A 32 GLN CA . 30301 1 323 . 1 1 32 32 GLN CB C 13 28.649 0.023 . 1 . . 160 . A 32 GLN CB . 30301 1 324 . 1 1 32 32 GLN CG C 13 33.856 0.033 . 1 . . 498 . A 32 GLN CG . 30301 1 325 . 1 1 32 32 GLN N N 15 120.202 0.023 . 1 . . 28 . A 32 GLN N . 30301 1 326 . 1 1 32 32 GLN NE2 N 15 111.216 0.005 . 1 . . 812 . A 32 GLN NE2 . 30301 1 327 . 1 1 33 33 LEU H H 1 7.094 0.003 . 1 . . 43 . A 33 LEU H . 30301 1 328 . 1 1 33 33 LEU HA H 1 4.151 0.004 . 1 . . 759 . A 33 LEU HA . 30301 1 329 . 1 1 33 33 LEU HB2 H 1 1.280 0.007 . 2 . . 760 . A 33 LEU HB2 . 30301 1 330 . 1 1 33 33 LEU HB3 H 1 1.621 0.005 . 2 . . 761 . A 33 LEU HB3 . 30301 1 331 . 1 1 33 33 LEU HG H 1 1.626 0.016 . 1 . . 779 . A 33 LEU HG . 30301 1 332 . 1 1 33 33 LEU HD11 H 1 0.528 0.006 . 2 . . 762 . A 33 LEU HD11 . 30301 1 333 . 1 1 33 33 LEU HD12 H 1 0.528 0.006 . 2 . . 762 . A 33 LEU HD12 . 30301 1 334 . 1 1 33 33 LEU HD13 H 1 0.528 0.006 . 2 . . 762 . A 33 LEU HD13 . 30301 1 335 . 1 1 33 33 LEU HD21 H 1 0.784 0.01 . 2 . . 765 . A 33 LEU HD21 . 30301 1 336 . 1 1 33 33 LEU HD22 H 1 0.784 0.01 . 2 . . 765 . A 33 LEU HD22 . 30301 1 337 . 1 1 33 33 LEU HD23 H 1 0.784 0.01 . 2 . . 765 . A 33 LEU HD23 . 30301 1 338 . 1 1 33 33 LEU C C 13 177.680 0.031 . 1 . . 163 . A 33 LEU C . 30301 1 339 . 1 1 33 33 LEU CA C 13 54.956 0.034 . 1 . . 164 . A 33 LEU CA . 30301 1 340 . 1 1 33 33 LEU CB C 13 43.859 0.045 . 1 . . 165 . A 33 LEU CB . 30301 1 341 . 1 1 33 33 LEU CG C 13 26.719 0.046 . 1 . . 780 . A 33 LEU CG . 30301 1 342 . 1 1 33 33 LEU CD1 C 13 26.487 0.044 . 2 . . 763 . A 33 LEU CD1 . 30301 1 343 . 1 1 33 33 LEU CD2 C 13 21.782 0.043 . 2 . . 764 . A 33 LEU CD2 . 30301 1 344 . 1 1 33 33 LEU N N 15 116.240 0.017 . 1 . . 44 . A 33 LEU N . 30301 1 345 . 1 1 34 34 GLY H H 1 7.889 0.003 . 1 . . 51 . A 34 GLY H . 30301 1 346 . 1 1 34 34 GLY HA2 H 1 3.831 0.017 . 2 . . 446 . A 34 GLY HA2 . 30301 1 347 . 1 1 34 34 GLY HA3 H 1 3.909 0.015 . 2 . . 447 . A 34 GLY HA3 . 30301 1 348 . 1 1 34 34 GLY C C 13 175.174 0.008 . 1 . . 167 . A 34 GLY C . 30301 1 349 . 1 1 34 34 GLY CA C 13 46.070 0.011 . 1 . . 166 . A 34 GLY CA . 30301 1 350 . 1 1 34 34 GLY N N 15 108.158 0.027 . 1 . . 52 . A 34 GLY N . 30301 1 351 . 1 1 35 35 LEU H H 1 6.930 0.004 . 1 . . 117 . A 35 LEU H . 30301 1 352 . 1 1 35 35 LEU HA H 1 4.222 0.005 . 1 . . 756 . A 35 LEU HA . 30301 1 353 . 1 1 35 35 LEU HB2 H 1 1.532 0.009 . 2 . . 755 . A 35 LEU HB2 . 30301 1 354 . 1 1 35 35 LEU HB3 H 1 1.360 0.012 . 2 . . 757 . A 35 LEU HB3 . 30301 1 355 . 1 1 35 35 LEU HG H 1 1.365 0.007 . 1 . . 758 . A 35 LEU HG . 30301 1 356 . 1 1 35 35 LEU HD11 H 1 0.522 0.014 . 2 . . 770 . A 35 LEU HD11 . 30301 1 357 . 1 1 35 35 LEU HD12 H 1 0.522 0.014 . 2 . . 770 . A 35 LEU HD12 . 30301 1 358 . 1 1 35 35 LEU HD13 H 1 0.522 0.014 . 2 . . 770 . A 35 LEU HD13 . 30301 1 359 . 1 1 35 35 LEU HD21 H 1 0.557 0.02 . 2 . . 772 . A 35 LEU HD21 . 30301 1 360 . 1 1 35 35 LEU HD22 H 1 0.557 0.02 . 2 . . 772 . A 35 LEU HD22 . 30301 1 361 . 1 1 35 35 LEU HD23 H 1 0.557 0.02 . 2 . . 772 . A 35 LEU HD23 . 30301 1 362 . 1 1 35 35 LEU C C 13 176.896 0.005 . 1 . . 169 . A 35 LEU C . 30301 1 363 . 1 1 35 35 LEU CA C 13 54.834 0.009 . 1 . . 168 . A 35 LEU CA . 30301 1 364 . 1 1 35 35 LEU CB C 13 41.979 0.03 . 1 . . 754 . A 35 LEU CB . 30301 1 365 . 1 1 35 35 LEU CG C 13 26.350 0.056 . 1 . . 781 . A 35 LEU CG . 30301 1 366 . 1 1 35 35 LEU CD1 C 13 25.085 0.047 . 2 . . 769 . A 35 LEU CD1 . 30301 1 367 . 1 1 35 35 LEU CD2 C 13 21.797 0.016 . 2 . . 771 . A 35 LEU CD2 . 30301 1 368 . 1 1 35 35 LEU N N 15 117.369 0.008 . 1 . . 118 . A 35 LEU N . 30301 1 369 . 1 1 36 36 SER H H 1 8.496 0.002 . 1 . . 69 . A 36 SER H . 30301 1 370 . 1 1 36 36 SER HA H 1 4.596 0.005 . 1 . . 481 . A 36 SER HA . 30301 1 371 . 1 1 36 36 SER HB2 H 1 3.775 0.003 . 1 . . 480 . A 36 SER HB2 . 30301 1 372 . 1 1 36 36 SER C C 13 174.855 0.004 . 1 . . 170 . A 36 SER C . 30301 1 373 . 1 1 36 36 SER CA C 13 57.525 0.055 . 1 . . 171 . A 36 SER CA . 30301 1 374 . 1 1 36 36 SER CB C 13 64.830 0.023 . 1 . . 172 . A 36 SER CB . 30301 1 375 . 1 1 36 36 SER N N 15 117.906 0.019 . 1 . . 70 . A 36 SER N . 30301 1 376 . 1 1 37 37 GLY H H 1 8.628 0.003 . 1 . . 31 . A 37 GLY H . 30301 1 377 . 1 1 37 37 GLY HA2 H 1 3.784 0.006 . 2 . . 450 . A 37 GLY HA2 . 30301 1 378 . 1 1 37 37 GLY HA3 H 1 3.900 0.005 . 2 . . 451 . A 37 GLY HA3 . 30301 1 379 . 1 1 37 37 GLY C C 13 174.570 0.013 . 1 . . 174 . A 37 GLY C . 30301 1 380 . 1 1 37 37 GLY CA C 13 46.129 0.024 . 1 . . 173 . A 37 GLY CA . 30301 1 381 . 1 1 37 37 GLY N N 15 110.241 0.015 . 1 . . 32 . A 37 GLY N . 30301 1 382 . 1 1 38 38 VAL H H 1 8.140 0.003 . 1 . . 121 . A 38 VAL H . 30301 1 383 . 1 1 38 38 VAL HA H 1 3.892 0.015 . 1 . . 557 . A 38 VAL HA . 30301 1 384 . 1 1 38 38 VAL HB H 1 2.008 0.009 . 1 . . 558 . A 38 VAL HB . 30301 1 385 . 1 1 38 38 VAL HG11 H 1 0.858 0.01 . 2 . . 555 . A 38 VAL HG11 . 30301 1 386 . 1 1 38 38 VAL HG12 H 1 0.858 0.01 . 2 . . 555 . A 38 VAL HG12 . 30301 1 387 . 1 1 38 38 VAL HG13 H 1 0.858 0.01 . 2 . . 555 . A 38 VAL HG13 . 30301 1 388 . 1 1 38 38 VAL HG21 H 1 0.776 0.014 . 2 . . 556 . A 38 VAL HG21 . 30301 1 389 . 1 1 38 38 VAL HG22 H 1 0.776 0.014 . 2 . . 556 . A 38 VAL HG22 . 30301 1 390 . 1 1 38 38 VAL HG23 H 1 0.776 0.014 . 2 . . 556 . A 38 VAL HG23 . 30301 1 391 . 1 1 38 38 VAL C C 13 176.261 0.005 . 1 . . 177 . A 38 VAL C . 30301 1 392 . 1 1 38 38 VAL CA C 13 62.620 0.039 . 1 . . 176 . A 38 VAL CA . 30301 1 393 . 1 1 38 38 VAL CB C 13 31.087 0.043 . 1 . . 175 . A 38 VAL CB . 30301 1 394 . 1 1 38 38 VAL CG1 C 13 21.563 0.027 . 2 . . 559 . A 38 VAL CG1 . 30301 1 395 . 1 1 38 38 VAL CG2 C 13 21.585 0.035 . 2 . . 560 . A 38 VAL CG2 . 30301 1 396 . 1 1 38 38 VAL N N 15 122.090 0.018 . 1 . . 122 . A 38 VAL N . 30301 1 397 . 1 1 39 39 GLY H H 1 8.373 0.007 . 1 . . 25 . A 39 GLY H . 30301 1 398 . 1 1 39 39 GLY HA2 H 1 3.846 0.014 . 2 . . 452 . A 39 GLY HA2 . 30301 1 399 . 1 1 39 39 GLY HA3 H 1 3.942 0.008 . 2 . . 453 . A 39 GLY HA3 . 30301 1 400 . 1 1 39 39 GLY C C 13 173.381 0.005 . 1 . . 179 . A 39 GLY C . 30301 1 401 . 1 1 39 39 GLY CA C 13 45.392 0.043 . 1 . . 178 . A 39 GLY CA . 30301 1 402 . 1 1 39 39 GLY N N 15 117.038 0.025 . 1 . . 26 . A 39 GLY N . 30301 1 403 . 1 1 40 40 ALA H H 1 8.166 0.012 . 1 . . 139 . A 40 ALA H . 30301 1 404 . 1 1 40 40 ALA HA H 1 3.914 0.007 . 1 . . 422 . A 40 ALA HA . 30301 1 405 . 1 1 40 40 ALA HB1 H 1 1.370 0.013 . 1 . . 421 . A 40 ALA HB1 . 30301 1 406 . 1 1 40 40 ALA HB2 H 1 1.370 0.013 . 1 . . 421 . A 40 ALA HB2 . 30301 1 407 . 1 1 40 40 ALA HB3 H 1 1.370 0.013 . 1 . . 421 . A 40 ALA HB3 . 30301 1 408 . 1 1 40 40 ALA C C 13 177.887 0.002 . 1 . . 182 . A 40 ALA C . 30301 1 409 . 1 1 40 40 ALA CA C 13 54.948 0.05 . 1 . . 180 . A 40 ALA CA . 30301 1 410 . 1 1 40 40 ALA CB C 13 19.495 0.053 . 1 . . 181 . A 40 ALA CB . 30301 1 411 . 1 1 40 40 ALA N N 15 120.870 0.013 . 1 . . 140 . A 40 ALA N . 30301 1 412 . 1 1 41 41 ASN H H 1 8.320 0.005 . 1 . . 133 . A 41 ASN H . 30301 1 413 . 1 1 41 41 ASN HA H 1 4.895 0.002 . 1 . . 535 . A 41 ASN HA . 30301 1 414 . 1 1 41 41 ASN HB2 H 1 2.931 0.005 . 2 . . 536 . A 41 ASN HB2 . 30301 1 415 . 1 1 41 41 ASN HB3 H 1 2.771 0.01 . 2 . . 537 . A 41 ASN HB3 . 30301 1 416 . 1 1 41 41 ASN HD21 H 1 6.952 0.005 . 1 . . 829 . A 41 ASN HD21 . 30301 1 417 . 1 1 41 41 ASN HD22 H 1 7.593 0.008 . 1 . . 830 . A 41 ASN HD22 . 30301 1 418 . 1 1 41 41 ASN C C 13 175.921 0.016 . 1 . . 185 . A 41 ASN C . 30301 1 419 . 1 1 41 41 ASN CA C 13 51.922 0.054 . 1 . . 183 . A 41 ASN CA . 30301 1 420 . 1 1 41 41 ASN CB C 13 38.609 0.073 . 1 . . 184 . A 41 ASN CB . 30301 1 421 . 1 1 41 41 ASN N N 15 110.048 0.024 . 1 . . 134 . A 41 ASN N . 30301 1 422 . 1 1 41 41 ASN ND2 N 15 113.266 0.033 . 1 . . 828 . A 41 ASN ND2 . 30301 1 423 . 1 1 42 42 VAL H H 1 7.584 0.006 . 1 . . 83 . A 42 VAL H . 30301 1 424 . 1 1 42 42 VAL HA H 1 4.063 0.011 . 1 . . 687 . A 42 VAL HA . 30301 1 425 . 1 1 42 42 VAL HB H 1 2.052 0.006 . 1 . . 688 . A 42 VAL HB . 30301 1 426 . 1 1 42 42 VAL HG11 H 1 0.989 0.006 . 2 . . 690 . A 42 VAL HG11 . 30301 1 427 . 1 1 42 42 VAL HG12 H 1 0.989 0.006 . 2 . . 690 . A 42 VAL HG12 . 30301 1 428 . 1 1 42 42 VAL HG13 H 1 0.989 0.006 . 2 . . 690 . A 42 VAL HG13 . 30301 1 429 . 1 1 42 42 VAL HG21 H 1 1.111 0.013 . 2 . . 795 . A 42 VAL HG21 . 30301 1 430 . 1 1 42 42 VAL HG22 H 1 1.111 0.013 . 2 . . 795 . A 42 VAL HG22 . 30301 1 431 . 1 1 42 42 VAL HG23 H 1 1.111 0.013 . 2 . . 795 . A 42 VAL HG23 . 30301 1 432 . 1 1 42 42 VAL C C 13 173.932 . . 1 . . 186 . A 42 VAL C . 30301 1 433 . 1 1 42 42 VAL CA C 13 61.659 0.022 . 1 . . 187 . A 42 VAL CA . 30301 1 434 . 1 1 42 42 VAL CB C 13 33.081 0.054 . 1 . . 188 . A 42 VAL CB . 30301 1 435 . 1 1 42 42 VAL CG1 C 13 19.811 0.034 . 2 . . 689 . A 42 VAL CG1 . 30301 1 436 . 1 1 42 42 VAL CG2 C 13 23.656 0.02 . 2 . . 794 . A 42 VAL CG2 . 30301 1 437 . 1 1 42 42 VAL N N 15 125.861 0.01 . 1 . . 84 . A 42 VAL N . 30301 1 438 . 1 1 43 43 PRO HA H 1 4.967 0.009 . 1 . . 738 . A 43 PRO HA . 30301 1 439 . 1 1 43 43 PRO HB2 H 1 2.360 0.016 . 2 . . 739 . A 43 PRO HB2 . 30301 1 440 . 1 1 43 43 PRO HB3 H 1 2.210 0.008 . 2 . . 740 . A 43 PRO HB3 . 30301 1 441 . 1 1 43 43 PRO HG2 H 1 2.094 0.003 . 1 . . 741 . A 43 PRO HG2 . 30301 1 442 . 1 1 43 43 PRO HD2 H 1 3.871 0.004 . 2 . . 744 . A 43 PRO HD2 . 30301 1 443 . 1 1 43 43 PRO HD3 H 1 3.961 0.006 . 2 . . 745 . A 43 PRO HD3 . 30301 1 444 . 1 1 43 43 PRO C C 13 178.028 . . 1 . . 372 . A 43 PRO C . 30301 1 445 . 1 1 43 43 PRO CA C 13 62.308 0.019 . 1 . . 368 . A 43 PRO CA . 30301 1 446 . 1 1 43 43 PRO CB C 13 31.984 0.036 . 1 . . 373 . A 43 PRO CB . 30301 1 447 . 1 1 43 43 PRO CG C 13 28.310 0.043 . 1 . . 742 . A 43 PRO CG . 30301 1 448 . 1 1 43 43 PRO CD C 13 51.321 0.017 . 1 . . 743 . A 43 PRO CD . 30301 1 449 . 1 1 44 44 VAL H H 1 9.028 0.004 . 1 . . 369 . A 44 VAL H . 30301 1 450 . 1 1 44 44 VAL HA H 1 4.931 0.004 . 1 . . 549 . A 44 VAL HA . 30301 1 451 . 1 1 44 44 VAL HB H 1 2.532 0.014 . 1 . . 550 . A 44 VAL HB . 30301 1 452 . 1 1 44 44 VAL HG11 H 1 0.936 0.013 . 2 . . 551 . A 44 VAL HG11 . 30301 1 453 . 1 1 44 44 VAL HG12 H 1 0.936 0.013 . 2 . . 551 . A 44 VAL HG12 . 30301 1 454 . 1 1 44 44 VAL HG13 H 1 0.936 0.013 . 2 . . 551 . A 44 VAL HG13 . 30301 1 455 . 1 1 44 44 VAL HG21 H 1 0.433 0.007 . 2 . . 552 . A 44 VAL HG21 . 30301 1 456 . 1 1 44 44 VAL HG22 H 1 0.433 0.007 . 2 . . 552 . A 44 VAL HG22 . 30301 1 457 . 1 1 44 44 VAL HG23 H 1 0.433 0.007 . 2 . . 552 . A 44 VAL HG23 . 30301 1 458 . 1 1 44 44 VAL C C 13 173.804 0.002 . 1 . . 366 . A 44 VAL C . 30301 1 459 . 1 1 44 44 VAL CA C 13 58.351 0.042 . 1 . . 371 . A 44 VAL CA . 30301 1 460 . 1 1 44 44 VAL CB C 13 34.857 0.044 . 1 . . 367 . A 44 VAL CB . 30301 1 461 . 1 1 44 44 VAL CG1 C 13 21.926 0.049 . 2 . . 554 . A 44 VAL CG1 . 30301 1 462 . 1 1 44 44 VAL CG2 C 13 19.355 0.028 . 2 . . 553 . A 44 VAL CG2 . 30301 1 463 . 1 1 44 44 VAL N N 15 118.962 0.03 . 1 . . 370 . A 44 VAL N . 30301 1 464 . 1 1 45 45 GLY H H 1 9.350 0.004 . 1 . . 73 . A 45 GLY H . 30301 1 465 . 1 1 45 45 GLY HA2 H 1 5.270 0.013 . 2 . . 454 . A 45 GLY HA2 . 30301 1 466 . 1 1 45 45 GLY HA3 H 1 3.410 0.004 . 2 . . 455 . A 45 GLY HA3 . 30301 1 467 . 1 1 45 45 GLY C C 13 171.455 0.005 . 1 . . 365 . A 45 GLY C . 30301 1 468 . 1 1 45 45 GLY CA C 13 44.176 0.038 . 1 . . 364 . A 45 GLY CA . 30301 1 469 . 1 1 45 45 GLY N N 15 110.342 0.017 . 1 . . 74 . A 45 GLY N . 30301 1 470 . 1 1 46 46 ILE H H 1 8.658 0.008 . 1 . . 119 . A 46 ILE H . 30301 1 471 . 1 1 46 46 ILE HA H 1 4.159 0.005 . 1 . . 642 . A 46 ILE HA . 30301 1 472 . 1 1 46 46 ILE HB H 1 1.641 0.003 . 1 . . 643 . A 46 ILE HB . 30301 1 473 . 1 1 46 46 ILE HG12 H 1 1.247 0.018 . 2 . . 646 . A 46 ILE HG12 . 30301 1 474 . 1 1 46 46 ILE HG13 H 1 0.875 0.014 . 2 . . 647 . A 46 ILE HG13 . 30301 1 475 . 1 1 46 46 ILE HG21 H 1 0.847 0.006 . 1 . . 644 . A 46 ILE HG21 . 30301 1 476 . 1 1 46 46 ILE HG22 H 1 0.847 0.006 . 1 . . 644 . A 46 ILE HG22 . 30301 1 477 . 1 1 46 46 ILE HG23 H 1 0.847 0.006 . 1 . . 644 . A 46 ILE HG23 . 30301 1 478 . 1 1 46 46 ILE HD11 H 1 0.569 0.012 . 1 . . 649 . A 46 ILE HD11 . 30301 1 479 . 1 1 46 46 ILE HD12 H 1 0.569 0.012 . 1 . . 649 . A 46 ILE HD12 . 30301 1 480 . 1 1 46 46 ILE HD13 H 1 0.569 0.012 . 1 . . 649 . A 46 ILE HD13 . 30301 1 481 . 1 1 46 46 ILE C C 13 175.323 0.005 . 1 . . 374 . A 46 ILE C . 30301 1 482 . 1 1 46 46 ILE CA C 13 59.745 0.028 . 1 . . 375 . A 46 ILE CA . 30301 1 483 . 1 1 46 46 ILE CB C 13 39.066 0.021 . 1 . . 339 . A 46 ILE CB . 30301 1 484 . 1 1 46 46 ILE CG1 C 13 27.044 0.019 . 1 . . 648 . A 46 ILE CG1 . 30301 1 485 . 1 1 46 46 ILE CG2 C 13 17.384 0.051 . 1 . . 645 . A 46 ILE CG2 . 30301 1 486 . 1 1 46 46 ILE CD1 C 13 12.069 0.024 . 1 . . 650 . A 46 ILE CD1 . 30301 1 487 . 1 1 46 46 ILE N N 15 121.908 0.028 . 1 . . 120 . A 46 ILE N . 30301 1 488 . 1 1 47 47 ASN H H 1 8.691 0.002 . 1 . . 107 . A 47 ASN H . 30301 1 489 . 1 1 47 47 ASN HA H 1 4.260 0.008 . 1 . . 534 . A 47 ASN HA . 30301 1 490 . 1 1 47 47 ASN HB2 H 1 2.734 0.005 . 2 . . 532 . A 47 ASN HB2 . 30301 1 491 . 1 1 47 47 ASN HB3 H 1 3.171 0.003 . 2 . . 533 . A 47 ASN HB3 . 30301 1 492 . 1 1 47 47 ASN HD21 H 1 6.929 0.0 . 1 . . 806 . A 47 ASN HD21 . 30301 1 493 . 1 1 47 47 ASN HD22 H 1 7.449 0.002 . 1 . . 807 . A 47 ASN HD22 . 30301 1 494 . 1 1 47 47 ASN C C 13 173.923 0.008 . 1 . . 378 . A 47 ASN C . 30301 1 495 . 1 1 47 47 ASN CA C 13 54.830 0.034 . 1 . . 377 . A 47 ASN CA . 30301 1 496 . 1 1 47 47 ASN CB C 13 37.162 0.021 . 1 . . 376 . A 47 ASN CB . 30301 1 497 . 1 1 47 47 ASN N N 15 125.324 0.038 . 1 . . 108 . A 47 ASN N . 30301 1 498 . 1 1 47 47 ASN ND2 N 15 111.856 0.022 . 1 . . 805 . A 47 ASN ND2 . 30301 1 499 . 1 1 48 48 CYS H H 1 9.394 0.002 . 1 . . 37 . A 48 CYS H . 30301 1 500 . 1 1 48 48 CYS HA H 1 5.137 0.005 . 1 . . 660 . A 48 CYS HA . 30301 1 501 . 1 1 48 48 CYS HB2 H 1 2.867 0.006 . 2 . . 661 . A 48 CYS HB2 . 30301 1 502 . 1 1 48 48 CYS HB3 H 1 2.740 0.006 . 2 . . 662 . A 48 CYS HB3 . 30301 1 503 . 1 1 48 48 CYS C C 13 173.572 . . 1 . . 381 . A 48 CYS C . 30301 1 504 . 1 1 48 48 CYS CA C 13 56.260 0.035 . 1 . . 380 . A 48 CYS CA . 30301 1 505 . 1 1 48 48 CYS CB C 13 43.981 0.03 . 1 . . 379 . A 48 CYS CB . 30301 1 506 . 1 1 48 48 CYS N N 15 120.724 0.021 . 1 . . 38 . A 48 CYS N . 30301 1 507 . 1 1 49 49 ASN H H 1 8.200 0.003 . 1 . . 97 . A 49 ASN H . 30301 1 508 . 1 1 49 49 ASN HA H 1 5.163 0.004 . 1 . . 684 . A 49 ASN HA . 30301 1 509 . 1 1 49 49 ASN HB2 H 1 2.656 0.012 . 2 . . 685 . A 49 ASN HB2 . 30301 1 510 . 1 1 49 49 ASN HB3 H 1 2.556 0.005 . 2 . . 686 . A 49 ASN HB3 . 30301 1 511 . 1 1 49 49 ASN HD21 H 1 6.812 0.003 . 1 . . 582 . A 49 ASN HD21 . 30301 1 512 . 1 1 49 49 ASN HD22 H 1 7.543 0.003 . 1 . . 584 . A 49 ASN HD22 . 30301 1 513 . 1 1 49 49 ASN C C 13 172.154 . . 1 . . 384 . A 49 ASN C . 30301 1 514 . 1 1 49 49 ASN CA C 13 50.923 0.041 . 1 . . 382 . A 49 ASN CA . 30301 1 515 . 1 1 49 49 ASN CB C 13 42.056 0.038 . 1 . . 383 . A 49 ASN CB . 30301 1 516 . 1 1 49 49 ASN N N 15 121.763 0.011 . 1 . . 98 . A 49 ASN N . 30301 1 517 . 1 1 49 49 ASN ND2 N 15 114.968 0.019 . 1 . . 583 . A 49 ASN ND2 . 30301 1 518 . 1 1 50 50 PRO HA H 1 4.539 0.006 . 1 . . 731 . A 50 PRO HA . 30301 1 519 . 1 1 50 50 PRO HB2 H 1 1.781 0.005 . 2 . . 733 . A 50 PRO HB2 . 30301 1 520 . 1 1 50 50 PRO HB3 H 1 2.101 0.018 . 2 . . 824 . A 50 PRO HB3 . 30301 1 521 . 1 1 50 50 PRO HG2 H 1 2.050 0.004 . 1 . . 732 . A 50 PRO HG2 . 30301 1 522 . 1 1 50 50 PRO HD2 H 1 3.725 0.004 . 2 . . 734 . A 50 PRO HD2 . 30301 1 523 . 1 1 50 50 PRO HD3 H 1 3.925 0.008 . 2 . . 735 . A 50 PRO HD3 . 30301 1 524 . 1 1 50 50 PRO C C 13 177.281 . . 1 . . 353 . A 50 PRO C . 30301 1 525 . 1 1 50 50 PRO CA C 13 62.912 0.114 . 1 . . 351 . A 50 PRO CA . 30301 1 526 . 1 1 50 50 PRO CB C 13 32.293 0.046 . 1 . . 352 . A 50 PRO CB . 30301 1 527 . 1 1 50 50 PRO CG C 13 27.418 0.027 . 1 . . 737 . A 50 PRO CG . 30301 1 528 . 1 1 50 50 PRO CD C 13 50.346 0.024 . 1 . . 736 . A 50 PRO CD . 30301 1 529 . 1 1 51 51 ILE H H 1 8.618 0.004 . 1 . . 81 . A 51 ILE H . 30301 1 530 . 1 1 51 51 ILE HA H 1 4.234 0.005 . 1 . . 634 . A 51 ILE HA . 30301 1 531 . 1 1 51 51 ILE HB H 1 1.767 0.004 . 1 . . 633 . A 51 ILE HB . 30301 1 532 . 1 1 51 51 ILE HG12 H 1 0.995 0.009 . 2 . . 636 . A 51 ILE HG12 . 30301 1 533 . 1 1 51 51 ILE HG13 H 1 1.448 0.008 . 2 . . 637 . A 51 ILE HG13 . 30301 1 534 . 1 1 51 51 ILE HG21 H 1 0.855 0.008 . 1 . . 635 . A 51 ILE HG21 . 30301 1 535 . 1 1 51 51 ILE HG22 H 1 0.855 0.008 . 1 . . 635 . A 51 ILE HG22 . 30301 1 536 . 1 1 51 51 ILE HG23 H 1 0.855 0.008 . 1 . . 635 . A 51 ILE HG23 . 30301 1 537 . 1 1 51 51 ILE HD11 H 1 0.758 0.012 . 1 . . 638 . A 51 ILE HD11 . 30301 1 538 . 1 1 51 51 ILE HD12 H 1 0.758 0.012 . 1 . . 638 . A 51 ILE HD12 . 30301 1 539 . 1 1 51 51 ILE HD13 H 1 0.758 0.012 . 1 . . 638 . A 51 ILE HD13 . 30301 1 540 . 1 1 51 51 ILE C C 13 176.222 0.02 . 1 . . 218 . A 51 ILE C . 30301 1 541 . 1 1 51 51 ILE CA C 13 61.726 0.016 . 1 . . 220 . A 51 ILE CA . 30301 1 542 . 1 1 51 51 ILE CB C 13 38.481 0.035 . 1 . . 221 . A 51 ILE CB . 30301 1 543 . 1 1 51 51 ILE CG1 C 13 27.882 0.058 . 1 . . 640 . A 51 ILE CG1 . 30301 1 544 . 1 1 51 51 ILE CG2 C 13 17.803 0.069 . 1 . . 639 . A 51 ILE CG2 . 30301 1 545 . 1 1 51 51 ILE CD1 C 13 13.665 0.029 . 1 . . 641 . A 51 ILE CD1 . 30301 1 546 . 1 1 51 51 ILE N N 15 121.546 0.015 . 1 . . 82 . A 51 ILE N . 30301 1 547 . 1 1 52 52 THR H H 1 8.178 0.004 . 1 . . 3 . A 52 THR H . 30301 1 548 . 1 1 52 52 THR HA H 1 4.440 0.003 . 1 . . 438 . A 52 THR HA . 30301 1 549 . 1 1 52 52 THR HB H 1 4.257 0.006 . 1 . . 439 . A 52 THR HB . 30301 1 550 . 1 1 52 52 THR HG21 H 1 1.168 0.009 . 1 . . 437 . A 52 THR HG21 . 30301 1 551 . 1 1 52 52 THR HG22 H 1 1.168 0.009 . 1 . . 437 . A 52 THR HG22 . 30301 1 552 . 1 1 52 52 THR HG23 H 1 1.168 0.009 . 1 . . 437 . A 52 THR HG23 . 30301 1 553 . 1 1 52 52 THR C C 13 174.830 0.005 . 1 . . 197 . A 52 THR C . 30301 1 554 . 1 1 52 52 THR CA C 13 61.426 0.046 . 1 . . 196 . A 52 THR CA . 30301 1 555 . 1 1 52 52 THR CB C 13 70.155 0.004 . 1 . . 219 . A 52 THR CB . 30301 1 556 . 1 1 52 52 THR CG2 C 13 21.519 0.021 . 1 . . 440 . A 52 THR CG2 . 30301 1 557 . 1 1 52 52 THR N N 15 117.300 0.041 . 1 . . 4 . A 52 THR N . 30301 1 558 . 1 1 53 53 GLY H H 1 8.254 0.002 . 1 . . 41 . A 53 GLY H . 30301 1 559 . 1 1 53 53 GLY HA2 H 1 3.992 0.01 . 1 . . 456 . A 53 GLY HA2 . 30301 1 560 . 1 1 53 53 GLY C C 13 174.020 0.001 . 1 . . 198 . A 53 GLY C . 30301 1 561 . 1 1 53 53 GLY CA C 13 45.291 0.027 . 1 . . 194 . A 53 GLY CA . 30301 1 562 . 1 1 53 53 GLY N N 15 109.889 0.012 . 1 . . 42 . A 53 GLY N . 30301 1 563 . 1 1 54 54 ILE H H 1 8.075 0.002 . 1 . . 7 . A 54 ILE H . 30301 1 564 . 1 1 54 54 ILE HA H 1 4.171 0.004 . 1 . . 624 . A 54 ILE HA . 30301 1 565 . 1 1 54 54 ILE HB H 1 1.844 0.005 . 1 . . 625 . A 54 ILE HB . 30301 1 566 . 1 1 54 54 ILE HG12 H 1 1.438 0.004 . 2 . . 628 . A 54 ILE HG12 . 30301 1 567 . 1 1 54 54 ILE HG13 H 1 1.148 0.009 . 2 . . 629 . A 54 ILE HG13 . 30301 1 568 . 1 1 54 54 ILE HG21 H 1 0.869 0.015 . 1 . . 626 . A 54 ILE HG21 . 30301 1 569 . 1 1 54 54 ILE HG22 H 1 0.869 0.015 . 1 . . 626 . A 54 ILE HG22 . 30301 1 570 . 1 1 54 54 ILE HG23 H 1 0.869 0.015 . 1 . . 626 . A 54 ILE HG23 . 30301 1 571 . 1 1 54 54 ILE HD11 H 1 0.854 0.004 . 1 . . 631 . A 54 ILE HD11 . 30301 1 572 . 1 1 54 54 ILE HD12 H 1 0.854 0.004 . 1 . . 631 . A 54 ILE HD12 . 30301 1 573 . 1 1 54 54 ILE HD13 H 1 0.854 0.004 . 1 . . 631 . A 54 ILE HD13 . 30301 1 574 . 1 1 54 54 ILE C C 13 176.940 . . 1 . . 200 . A 54 ILE C . 30301 1 575 . 1 1 54 54 ILE CA C 13 61.502 0.028 . 1 . . 195 . A 54 ILE CA . 30301 1 576 . 1 1 54 54 ILE CB C 13 38.869 0.038 . 1 . . 199 . A 54 ILE CB . 30301 1 577 . 1 1 54 54 ILE CG1 C 13 27.442 0.049 . 1 . . 630 . A 54 ILE CG1 . 30301 1 578 . 1 1 54 54 ILE CG2 C 13 17.744 0.104 . 1 . . 627 . A 54 ILE CG2 . 30301 1 579 . 1 1 54 54 ILE CD1 C 13 13.210 0.023 . 1 . . 632 . A 54 ILE CD1 . 30301 1 580 . 1 1 54 54 ILE N N 15 119.556 0.005 . 1 . . 8 . A 54 ILE N . 30301 1 581 . 1 1 55 55 GLY H H 1 8.580 0.006 . 1 . . 123 . A 55 GLY H . 30301 1 582 . 1 1 55 55 GLY HA2 H 1 3.872 0.015 . 2 . . 457 . A 55 GLY HA2 . 30301 1 583 . 1 1 55 55 GLY HA3 H 1 3.998 0.004 . 2 . . 458 . A 55 GLY HA3 . 30301 1 584 . 1 1 55 55 GLY C C 13 174.109 0.0 . 1 . . 202 . A 55 GLY C . 30301 1 585 . 1 1 55 55 GLY CA C 13 45.309 0.056 . 1 . . 201 . A 55 GLY CA . 30301 1 586 . 1 1 55 55 GLY N N 15 113.141 0.037 . 1 . . 124 . A 55 GLY N . 30301 1 587 . 1 1 56 56 ALA H H 1 8.186 0.002 . 1 . . 53 . A 56 ALA H . 30301 1 588 . 1 1 56 56 ALA HA H 1 4.318 0.009 . 1 . . 424 . A 56 ALA HA . 30301 1 589 . 1 1 56 56 ALA HB1 H 1 1.366 0.005 . 1 . . 423 . A 56 ALA HB1 . 30301 1 590 . 1 1 56 56 ALA HB2 H 1 1.366 0.005 . 1 . . 423 . A 56 ALA HB2 . 30301 1 591 . 1 1 56 56 ALA HB3 H 1 1.366 0.005 . 1 . . 423 . A 56 ALA HB3 . 30301 1 592 . 1 1 56 56 ALA C C 13 178.310 0.005 . 1 . . 205 . A 56 ALA C . 30301 1 593 . 1 1 56 56 ALA CA C 13 52.738 0.018 . 1 . . 203 . A 56 ALA CA . 30301 1 594 . 1 1 56 56 ALA CB C 13 19.131 0.027 . 1 . . 204 . A 56 ALA CB . 30301 1 595 . 1 1 56 56 ALA N N 15 123.924 0.016 . 1 . . 54 . A 56 ALA N . 30301 1 596 . 1 1 57 57 GLY H H 1 8.465 0.002 . 1 . . 99 . A 57 GLY H . 30301 1 597 . 1 1 57 57 GLY HA2 H 1 3.931 0.009 . 2 . . 459 . A 57 GLY HA2 . 30301 1 598 . 1 1 57 57 GLY HA3 H 1 4.038 0.004 . 2 . . 460 . A 57 GLY HA3 . 30301 1 599 . 1 1 57 57 GLY C C 13 174.640 0.001 . 1 . . 208 . A 57 GLY C . 30301 1 600 . 1 1 57 57 GLY CA C 13 45.501 0.018 . 1 . . 207 . A 57 GLY CA . 30301 1 601 . 1 1 57 57 GLY N N 15 108.376 0.015 . 1 . . 100 . A 57 GLY N . 30301 1 602 . 1 1 58 58 SER H H 1 8.214 0.002 . 1 . . 127 . A 58 SER H . 30301 1 603 . 1 1 58 58 SER HA H 1 4.434 0.002 . 1 . . 482 . A 58 SER HA . 30301 1 604 . 1 1 58 58 SER HB2 H 1 3.883 0.0 . 1 . . 483 . A 58 SER HB2 . 30301 1 605 . 1 1 58 58 SER C C 13 175.317 0.0 . 1 . . 211 . A 58 SER C . 30301 1 606 . 1 1 58 58 SER CA C 13 58.720 0.024 . 1 . . 209 . A 58 SER CA . 30301 1 607 . 1 1 58 58 SER CB C 13 63.838 0.021 . 1 . . 210 . A 58 SER CB . 30301 1 608 . 1 1 58 58 SER N N 15 115.776 0.024 . 1 . . 128 . A 58 SER N . 30301 1 609 . 1 1 59 59 GLY H H 1 8.534 0.001 . 1 . . 109 . A 59 GLY H . 30301 1 610 . 1 1 59 59 GLY HA2 H 1 3.989 0.003 . 1 . . 461 . A 59 GLY HA2 . 30301 1 611 . 1 1 59 59 GLY C C 13 174.281 0.006 . 1 . . 213 . A 59 GLY C . 30301 1 612 . 1 1 59 59 GLY CA C 13 45.621 0.021 . 1 . . 212 . A 59 GLY CA . 30301 1 613 . 1 1 59 59 GLY N N 15 110.971 0.013 . 1 . . 110 . A 59 GLY N . 30301 1 614 . 1 1 60 60 SER H H 1 8.123 0.002 . 1 . . 71 . A 60 SER H . 30301 1 615 . 1 1 60 60 SER HA H 1 4.469 0.02 . 1 . . 484 . A 60 SER HA . 30301 1 616 . 1 1 60 60 SER HB2 H 1 3.844 0.013 . 1 . . 485 . A 60 SER HB2 . 30301 1 617 . 1 1 60 60 SER C C 13 174.410 0.019 . 1 . . 216 . A 60 SER C . 30301 1 618 . 1 1 60 60 SER CA C 13 58.446 0.0 . 1 . . 214 . A 60 SER CA . 30301 1 619 . 1 1 60 60 SER CB C 13 63.959 0.013 . 1 . . 215 . A 60 SER CB . 30301 1 620 . 1 1 60 60 SER N N 15 115.224 0.008 . 1 . . 72 . A 60 SER N . 30301 1 621 . 1 1 61 61 SER H H 1 8.223 0.011 . 1 . . 15 . A 61 SER H . 30301 1 622 . 1 1 61 61 SER HA H 1 4.430 0.002 . 1 . . 487 . A 61 SER HA . 30301 1 623 . 1 1 61 61 SER HB2 H 1 3.845 0.002 . 1 . . 486 . A 61 SER HB2 . 30301 1 624 . 1 1 61 61 SER C C 13 173.534 0.005 . 1 . . 217 . A 61 SER C . 30301 1 625 . 1 1 61 61 SER CA C 13 58.434 0.051 . 1 . . 222 . A 61 SER CA . 30301 1 626 . 1 1 61 61 SER CB C 13 64.049 0.014 . 1 . . 223 . A 61 SER CB . 30301 1 627 . 1 1 61 61 SER N N 15 116.790 0.04 . 1 . . 16 . A 61 SER N . 30301 1 628 . 1 1 62 62 CYS H H 1 8.482 0.002 . 1 . . 135 . A 62 CYS H . 30301 1 629 . 1 1 62 62 CYS HA H 1 4.926 0.005 . 1 . . 663 . A 62 CYS HA . 30301 1 630 . 1 1 62 62 CYS HB2 H 1 2.914 0.013 . 2 . . 664 . A 62 CYS HB2 . 30301 1 631 . 1 1 62 62 CYS HB3 H 1 2.914 0.013 . 2 . . 665 . A 62 CYS HB3 . 30301 1 632 . 1 1 62 62 CYS C C 13 173.415 0.014 . 1 . . 226 . A 62 CYS C . 30301 1 633 . 1 1 62 62 CYS CA C 13 54.447 0.031 . 1 . . 224 . A 62 CYS CA . 30301 1 634 . 1 1 62 62 CYS CB C 13 38.188 0.039 . 1 . . 225 . A 62 CYS CB . 30301 1 635 . 1 1 62 62 CYS N N 15 119.312 0.017 . 1 . . 136 . A 62 CYS N . 30301 1 636 . 1 1 63 63 ASN H H 1 9.060 0.003 . 1 . . 45 . A 63 ASN H . 30301 1 637 . 1 1 63 63 ASN HA H 1 4.895 0.007 . 1 . . 531 . A 63 ASN HA . 30301 1 638 . 1 1 63 63 ASN HB2 H 1 2.829 0.005 . 2 . . 529 . A 63 ASN HB2 . 30301 1 639 . 1 1 63 63 ASN HB3 H 1 2.892 0.009 . 2 . . 530 . A 63 ASN HB3 . 30301 1 640 . 1 1 63 63 ASN HD21 H 1 7.560 0.011 . 1 . . 808 . A 63 ASN HD21 . 30301 1 641 . 1 1 63 63 ASN HD22 H 1 6.856 0.004 . 1 . . 810 . A 63 ASN HD22 . 30301 1 642 . 1 1 63 63 ASN C C 13 173.793 0.015 . 1 . . 229 . A 63 ASN C . 30301 1 643 . 1 1 63 63 ASN CA C 13 53.021 0.012 . 1 . . 227 . A 63 ASN CA . 30301 1 644 . 1 1 63 63 ASN CB C 13 38.229 0.015 . 1 . . 228 . A 63 ASN CB . 30301 1 645 . 1 1 63 63 ASN N N 15 128.283 0.02 . 1 . . 46 . A 63 ASN N . 30301 1 646 . 1 1 63 63 ASN ND2 N 15 111.985 0.057 . 1 . . 809 . A 63 ASN ND2 . 30301 1 647 . 1 1 64 64 ALA H H 1 7.215 0.001 . 1 . . 33 . A 64 ALA H . 30301 1 648 . 1 1 64 64 ALA HA H 1 4.677 0.003 . 1 . . 425 . A 64 ALA HA . 30301 1 649 . 1 1 64 64 ALA HB1 H 1 1.404 0.01 . 1 . . 426 . A 64 ALA HB1 . 30301 1 650 . 1 1 64 64 ALA HB2 H 1 1.404 0.01 . 1 . . 426 . A 64 ALA HB2 . 30301 1 651 . 1 1 64 64 ALA HB3 H 1 1.404 0.01 . 1 . . 426 . A 64 ALA HB3 . 30301 1 652 . 1 1 64 64 ALA C C 13 174.608 0.008 . 1 . . 231 . A 64 ALA C . 30301 1 653 . 1 1 64 64 ALA CA C 13 51.242 0.018 . 1 . . 230 . A 64 ALA CA . 30301 1 654 . 1 1 64 64 ALA CB C 13 19.228 0.092 . 1 . . 206 . A 64 ALA CB . 30301 1 655 . 1 1 64 64 ALA N N 15 124.300 0.029 . 1 . . 34 . A 64 ALA N . 30301 1 656 . 1 1 65 65 ASN H H 1 7.894 0.005 . 1 . . 55 . A 65 ASN H . 30301 1 657 . 1 1 65 65 ASN HA H 1 5.301 0.007 . 1 . . 683 . A 65 ASN HA . 30301 1 658 . 1 1 65 65 ASN HB2 H 1 2.891 0.006 . 2 . . 681 . A 65 ASN HB2 . 30301 1 659 . 1 1 65 65 ASN HB3 H 1 2.286 0.003 . 2 . . 682 . A 65 ASN HB3 . 30301 1 660 . 1 1 65 65 ASN HD21 H 1 6.694 0.004 . 1 . . 546 . A 65 ASN HD21 . 30301 1 661 . 1 1 65 65 ASN HD22 H 1 7.239 0.007 . 1 . . 548 . A 65 ASN HD22 . 30301 1 662 . 1 1 65 65 ASN C C 13 171.809 . . 1 . . 233 . A 65 ASN C . 30301 1 663 . 1 1 65 65 ASN CA C 13 51.323 0.03 . 1 . . 234 . A 65 ASN CA . 30301 1 664 . 1 1 65 65 ASN CB C 13 40.678 0.03 . 1 . . 232 . A 65 ASN CB . 30301 1 665 . 1 1 65 65 ASN N N 15 119.337 0.022 . 1 . . 56 . A 65 ASN N . 30301 1 666 . 1 1 65 65 ASN ND2 N 15 115.528 0.03 . 1 . . 547 . A 65 ASN ND2 . 30301 1 667 . 1 1 66 66 PRO HA H 1 5.399 0.009 . 1 . . 721 . A 66 PRO HA . 30301 1 668 . 1 1 66 66 PRO HB2 H 1 1.968 0.005 . 2 . . 723 . A 66 PRO HB2 . 30301 1 669 . 1 1 66 66 PRO HB3 H 1 1.968 0.005 . 2 . . 724 . A 66 PRO HB3 . 30301 1 670 . 1 1 66 66 PRO HG2 H 1 2.312 0.009 . 2 . . 726 . A 66 PRO HG2 . 30301 1 671 . 1 1 66 66 PRO HG3 H 1 1.839 0.007 . 2 . . 727 . A 66 PRO HG3 . 30301 1 672 . 1 1 66 66 PRO HD2 H 1 4.029 0.004 . 2 . . 729 . A 66 PRO HD2 . 30301 1 673 . 1 1 66 66 PRO HD3 H 1 3.823 0.007 . 2 . . 730 . A 66 PRO HD3 . 30301 1 674 . 1 1 66 66 PRO C C 13 177.108 . . 1 . . 273 . A 66 PRO C . 30301 1 675 . 1 1 66 66 PRO CA C 13 62.340 0.067 . 1 . . 274 . A 66 PRO CA . 30301 1 676 . 1 1 66 66 PRO CB C 13 31.705 0.068 . 1 . . 722 . A 66 PRO CB . 30301 1 677 . 1 1 66 66 PRO CG C 13 27.987 0.035 . 1 . . 725 . A 66 PRO CG . 30301 1 678 . 1 1 66 66 PRO CD C 13 51.320 0.031 . 1 . . 728 . A 66 PRO CD . 30301 1 679 . 1 1 67 67 ALA H H 1 9.524 0.003 . 1 . . 17 . A 67 ALA H . 30301 1 680 . 1 1 67 67 ALA HA H 1 5.005 0.004 . 1 . . 428 . A 67 ALA HA . 30301 1 681 . 1 1 67 67 ALA HB1 H 1 1.021 0.004 . 1 . . 427 . A 67 ALA HB1 . 30301 1 682 . 1 1 67 67 ALA HB2 H 1 1.021 0.004 . 1 . . 427 . A 67 ALA HB2 . 30301 1 683 . 1 1 67 67 ALA HB3 H 1 1.021 0.004 . 1 . . 427 . A 67 ALA HB3 . 30301 1 684 . 1 1 67 67 ALA C C 13 174.879 0.001 . 1 . . 278 . A 67 ALA C . 30301 1 685 . 1 1 67 67 ALA CA C 13 51.541 0.059 . 1 . . 272 . A 67 ALA CA . 30301 1 686 . 1 1 67 67 ALA CB C 13 23.665 0.019 . 1 . . 271 . A 67 ALA CB . 30301 1 687 . 1 1 67 67 ALA N N 15 126.474 0.034 . 1 . . 18 . A 67 ALA N . 30301 1 688 . 1 1 68 68 CYS H H 1 8.473 0.004 . 1 . . 49 . A 68 CYS H . 30301 1 689 . 1 1 68 68 CYS HA H 1 5.287 0.003 . 1 . . 669 . A 68 CYS HA . 30301 1 690 . 1 1 68 68 CYS HB2 H 1 3.284 0.004 . 2 . . 670 . A 68 CYS HB2 . 30301 1 691 . 1 1 68 68 CYS HB3 H 1 2.764 0.01 . 2 . . 671 . A 68 CYS HB3 . 30301 1 692 . 1 1 68 68 CYS C C 13 175.433 0.025 . 1 . . 277 . A 68 CYS C . 30301 1 693 . 1 1 68 68 CYS CA C 13 52.455 0.03 . 1 . . 275 . A 68 CYS CA . 30301 1 694 . 1 1 68 68 CYS CB C 13 38.185 0.06 . 1 . . 276 . A 68 CYS CB . 30301 1 695 . 1 1 68 68 CYS N N 15 117.190 0.013 . 1 . . 50 . A 68 CYS N . 30301 1 696 . 1 1 69 69 CYS H H 1 9.193 0.004 . 1 . . 5 . A 69 CYS H . 30301 1 697 . 1 1 69 69 CYS HA H 1 5.667 0.004 . 1 . . 666 . A 69 CYS HA . 30301 1 698 . 1 1 69 69 CYS HB2 H 1 2.661 0.003 . 2 . . 667 . A 69 CYS HB2 . 30301 1 699 . 1 1 69 69 CYS HB3 H 1 2.522 0.011 . 2 . . 668 . A 69 CYS HB3 . 30301 1 700 . 1 1 69 69 CYS C C 13 173.972 0.006 . 1 . . 281 . A 69 CYS C . 30301 1 701 . 1 1 69 69 CYS CA C 13 54.236 0.064 . 1 . . 279 . A 69 CYS CA . 30301 1 702 . 1 1 69 69 CYS CB C 13 48.879 0.025 . 1 . . 280 . A 69 CYS CB . 30301 1 703 . 1 1 69 69 CYS N N 15 122.735 0.025 . 1 . . 6 . A 69 CYS N . 30301 1 704 . 1 1 70 70 ASP H H 1 8.090 0.002 . 1 . . 9 . A 70 ASP H . 30301 1 705 . 1 1 70 70 ASP HA H 1 4.321 0.006 . 1 . . 517 . A 70 ASP HA . 30301 1 706 . 1 1 70 70 ASP HB2 H 1 2.773 0.004 . 2 . . 518 . A 70 ASP HB2 . 30301 1 707 . 1 1 70 70 ASP HB3 H 1 2.629 0.018 . 2 . . 519 . A 70 ASP HB3 . 30301 1 708 . 1 1 70 70 ASP C C 13 176.586 0.002 . 1 . . 284 . A 70 ASP C . 30301 1 709 . 1 1 70 70 ASP CA C 13 57.460 0.017 . 1 . . 282 . A 70 ASP CA . 30301 1 710 . 1 1 70 70 ASP CB C 13 40.283 0.038 . 1 . . 283 . A 70 ASP CB . 30301 1 711 . 1 1 70 70 ASP N N 15 124.492 0.013 . 1 . . 10 . A 70 ASP N . 30301 1 712 . 1 1 71 71 ASN H H 1 7.343 0.004 . 1 . . 111 . A 71 ASN H . 30301 1 713 . 1 1 71 71 ASN HA H 1 4.691 0.005 . 1 . . 528 . A 71 ASN HA . 30301 1 714 . 1 1 71 71 ASN HB2 H 1 2.065 0.005 . 2 . . 526 . A 71 ASN HB2 . 30301 1 715 . 1 1 71 71 ASN HB3 H 1 2.283 0.003 . 2 . . 527 . A 71 ASN HB3 . 30301 1 716 . 1 1 71 71 ASN HD21 H 1 7.236 0.006 . 1 . . 601 . A 71 ASN HD21 . 30301 1 717 . 1 1 71 71 ASN HD22 H 1 6.725 0.003 . 1 . . 602 . A 71 ASN HD22 . 30301 1 718 . 1 1 71 71 ASN C C 13 172.896 0.003 . 1 . . 287 . A 71 ASN C . 30301 1 719 . 1 1 71 71 ASN CA C 13 53.159 0.024 . 1 . . 286 . A 71 ASN CA . 30301 1 720 . 1 1 71 71 ASN CB C 13 43.936 0.025 . 1 . . 285 . A 71 ASN CB . 30301 1 721 . 1 1 71 71 ASN N N 15 112.124 0.009 . 1 . . 112 . A 71 ASN N . 30301 1 722 . 1 1 71 71 ASN ND2 N 15 112.261 0.023 . 1 . . 600 . A 71 ASN ND2 . 30301 1 723 . 1 1 72 72 VAL H H 1 8.122 0.002 . 1 . . 103 . A 72 VAL H . 30301 1 724 . 1 1 72 72 VAL HA H 1 4.831 0.006 . 1 . . 570 . A 72 VAL HA . 30301 1 725 . 1 1 72 72 VAL HB H 1 1.664 0.006 . 1 . . 569 . A 72 VAL HB . 30301 1 726 . 1 1 72 72 VAL HG11 H 1 0.619 0.01 . 2 . . 567 . A 72 VAL HG11 . 30301 1 727 . 1 1 72 72 VAL HG12 H 1 0.619 0.01 . 2 . . 567 . A 72 VAL HG12 . 30301 1 728 . 1 1 72 72 VAL HG13 H 1 0.619 0.01 . 2 . . 567 . A 72 VAL HG13 . 30301 1 729 . 1 1 72 72 VAL HG21 H 1 0.683 0.014 . 2 . . 568 . A 72 VAL HG21 . 30301 1 730 . 1 1 72 72 VAL HG22 H 1 0.683 0.014 . 2 . . 568 . A 72 VAL HG22 . 30301 1 731 . 1 1 72 72 VAL HG23 H 1 0.683 0.014 . 2 . . 568 . A 72 VAL HG23 . 30301 1 732 . 1 1 72 72 VAL C C 13 175.146 0.009 . 1 . . 288 . A 72 VAL C . 30301 1 733 . 1 1 72 72 VAL CA C 13 61.363 0.0 . 1 . . 290 . A 72 VAL CA . 30301 1 734 . 1 1 72 72 VAL CB C 13 34.246 0.046 . 1 . . 289 . A 72 VAL CB . 30301 1 735 . 1 1 72 72 VAL CG1 C 13 20.598 0.071 . 2 . . 797 . A 72 VAL CG1 . 30301 1 736 . 1 1 72 72 VAL CG2 C 13 21.030 0.074 . 2 . . 571 . A 72 VAL CG2 . 30301 1 737 . 1 1 72 72 VAL N N 15 120.785 0.023 . 1 . . 104 . A 72 VAL N . 30301 1 738 . 1 1 73 73 TYR H H 1 8.763 0.003 . 1 . . 61 . A 73 TYR H . 30301 1 739 . 1 1 73 73 TYR HA H 1 4.742 0.003 . 1 . . 514 . A 73 TYR HA . 30301 1 740 . 1 1 73 73 TYR HB2 H 1 3.352 0.008 . 2 . . 515 . A 73 TYR HB2 . 30301 1 741 . 1 1 73 73 TYR HB3 H 1 2.990 0.005 . 2 . . 516 . A 73 TYR HB3 . 30301 1 742 . 1 1 73 73 TYR HD1 H 1 7.241 0.011 . 1 . . 878 . A 73 TYR HD1 . 30301 1 743 . 1 1 73 73 TYR HD2 H 1 7.241 0.011 . 1 . . 878 . A 73 TYR HD2 . 30301 1 744 . 1 1 73 73 TYR HE1 H 1 6.599 0.003 . 1 . . 876 . A 73 TYR HE1 . 30301 1 745 . 1 1 73 73 TYR HE2 H 1 6.599 0.003 . 1 . . 876 . A 73 TYR HE2 . 30301 1 746 . 1 1 73 73 TYR C C 13 178.543 0.008 . 1 . . 293 . A 73 TYR C . 30301 1 747 . 1 1 73 73 TYR CA C 13 58.339 0.015 . 1 . . 291 . A 73 TYR CA . 30301 1 748 . 1 1 73 73 TYR CB C 13 41.706 0.027 . 1 . . 292 . A 73 TYR CB . 30301 1 749 . 1 1 73 73 TYR CD1 C 13 133.568 . . 1 . . 879 . A 73 TYR CD1 . 30301 1 750 . 1 1 73 73 TYR CD2 C 13 133.568 . . 1 . . 879 . A 73 TYR CD2 . 30301 1 751 . 1 1 73 73 TYR CE1 C 13 117.588 . . 1 . . 877 . A 73 TYR CE1 . 30301 1 752 . 1 1 73 73 TYR CE2 C 13 117.588 . . 1 . . 877 . A 73 TYR CE2 . 30301 1 753 . 1 1 73 73 TYR N N 15 125.853 0.02 . 1 . . 62 . A 73 TYR N . 30301 1 754 . 1 1 74 74 THR H H 1 8.881 0.003 . 1 . . 91 . A 74 THR H . 30301 1 755 . 1 1 74 74 THR HA H 1 4.107 0.002 . 1 . . 420 . A 74 THR HA . 30301 1 756 . 1 1 74 74 THR HB H 1 4.417 0.003 . 1 . . 441 . A 74 THR HB . 30301 1 757 . 1 1 74 74 THR HG21 H 1 1.396 0.003 . 1 . . 442 . A 74 THR HG21 . 30301 1 758 . 1 1 74 74 THR HG22 H 1 1.396 0.003 . 1 . . 442 . A 74 THR HG22 . 30301 1 759 . 1 1 74 74 THR HG23 H 1 1.396 0.003 . 1 . . 442 . A 74 THR HG23 . 30301 1 760 . 1 1 74 74 THR C C 13 174.484 0.01 . 1 . . 296 . A 74 THR C . 30301 1 761 . 1 1 74 74 THR CA C 13 64.823 0.028 . 1 . . 295 . A 74 THR CA . 30301 1 762 . 1 1 74 74 THR CB C 13 68.931 0.032 . 1 . . 294 . A 74 THR CB . 30301 1 763 . 1 1 74 74 THR CG2 C 13 21.957 0.023 . 1 . . 443 . A 74 THR CG2 . 30301 1 764 . 1 1 74 74 THR N N 15 113.024 0.018 . 1 . . 92 . A 74 THR N . 30301 1 765 . 1 1 75 75 ASN H H 1 7.452 0.003 . 1 . . 113 . A 75 ASN H . 30301 1 766 . 1 1 75 75 ASN HA H 1 4.765 0.002 . 1 . . 525 . A 75 ASN HA . 30301 1 767 . 1 1 75 75 ASN HB2 H 1 2.859 0.004 . 2 . . 523 . A 75 ASN HB2 . 30301 1 768 . 1 1 75 75 ASN HB3 H 1 3.304 0.012 . 2 . . 524 . A 75 ASN HB3 . 30301 1 769 . 1 1 75 75 ASN HD21 H 1 5.427 0.005 . 1 . . 589 . A 75 ASN HD21 . 30301 1 770 . 1 1 75 75 ASN HD22 H 1 7.858 0.005 . 1 . . 590 . A 75 ASN HD22 . 30301 1 771 . 1 1 75 75 ASN C C 13 176.378 . . 1 . . 299 . A 75 ASN C . 30301 1 772 . 1 1 75 75 ASN CA C 13 52.041 0.008 . 1 . . 297 . A 75 ASN CA . 30301 1 773 . 1 1 75 75 ASN CB C 13 37.557 0.037 . 1 . . 298 . A 75 ASN CB . 30301 1 774 . 1 1 75 75 ASN N N 15 116.493 0.009 . 1 . . 114 . A 75 ASN N . 30301 1 775 . 1 1 75 75 ASN ND2 N 15 106.725 0.032 . 1 . . 588 . A 75 ASN ND2 . 30301 1 776 . 1 1 76 76 GLY H H 1 8.311 0.003 . 1 . . 1 . A 76 GLY H . 30301 1 777 . 1 1 76 76 GLY HA2 H 1 3.774 0.007 . 2 . . 462 . A 76 GLY HA2 . 30301 1 778 . 1 1 76 76 GLY HA3 H 1 4.347 0.005 . 2 . . 463 . A 76 GLY HA3 . 30301 1 779 . 1 1 76 76 GLY C C 13 172.787 0.014 . 1 . . 301 . A 76 GLY C . 30301 1 780 . 1 1 76 76 GLY CA C 13 45.628 0.018 . 1 . . 300 . A 76 GLY CA . 30301 1 781 . 1 1 76 76 GLY N N 15 108.467 0.016 . 1 . . 2 . A 76 GLY N . 30301 1 782 . 1 1 77 77 LEU H H 1 7.259 0.012 . 1 . . 131 . A 77 LEU H . 30301 1 783 . 1 1 77 77 LEU HA H 1 4.761 0.008 . 1 . . 715 . A 77 LEU HA . 30301 1 784 . 1 1 77 77 LEU HB2 H 1 1.317 0.017 . 2 . . 714 . A 77 LEU HB2 . 30301 1 785 . 1 1 77 77 LEU HB3 H 1 2.001 0.004 . 2 . . 716 . A 77 LEU HB3 . 30301 1 786 . 1 1 77 77 LEU HG H 1 1.448 0.011 . 1 . . 866 . A 77 LEU HG . 30301 1 787 . 1 1 77 77 LEU HD11 H 1 0.630 0.011 . 2 . . 718 . A 77 LEU HD11 . 30301 1 788 . 1 1 77 77 LEU HD12 H 1 0.630 0.011 . 2 . . 718 . A 77 LEU HD12 . 30301 1 789 . 1 1 77 77 LEU HD13 H 1 0.630 0.011 . 2 . . 718 . A 77 LEU HD13 . 30301 1 790 . 1 1 77 77 LEU HD21 H 1 0.949 0.01 . 2 . . 720 . A 77 LEU HD21 . 30301 1 791 . 1 1 77 77 LEU HD22 H 1 0.949 0.01 . 2 . . 720 . A 77 LEU HD22 . 30301 1 792 . 1 1 77 77 LEU HD23 H 1 0.949 0.01 . 2 . . 720 . A 77 LEU HD23 . 30301 1 793 . 1 1 77 77 LEU C C 13 175.784 0.003 . 1 . . 304 . A 77 LEU C . 30301 1 794 . 1 1 77 77 LEU CA C 13 54.794 0.03 . 1 . . 303 . A 77 LEU CA . 30301 1 795 . 1 1 77 77 LEU CB C 13 43.471 0.054 . 1 . . 302 . A 77 LEU CB . 30301 1 796 . 1 1 77 77 LEU CG C 13 27.226 0.036 . 1 . . 865 . A 77 LEU CG . 30301 1 797 . 1 1 77 77 LEU CD1 C 13 28.079 0.06 . 2 . . 717 . A 77 LEU CD1 . 30301 1 798 . 1 1 77 77 LEU CD2 C 13 23.149 0.029 . 2 . . 719 . A 77 LEU CD2 . 30301 1 799 . 1 1 77 77 LEU N N 15 120.389 0.027 . 1 . . 132 . A 77 LEU N . 30301 1 800 . 1 1 78 78 GLY H H 1 9.688 0.002 . 1 . . 13 . A 78 GLY H . 30301 1 801 . 1 1 78 78 GLY HA2 H 1 5.329 0.004 . 2 . . 464 . A 78 GLY HA2 . 30301 1 802 . 1 1 78 78 GLY HA3 H 1 3.480 0.004 . 2 . . 465 . A 78 GLY HA3 . 30301 1 803 . 1 1 78 78 GLY C C 13 173.579 0.008 . 1 . . 306 . A 78 GLY C . 30301 1 804 . 1 1 78 78 GLY CA C 13 44.832 0.04 . 1 . . 305 . A 78 GLY CA . 30301 1 805 . 1 1 78 78 GLY N N 15 115.617 0.015 . 1 . . 14 . A 78 GLY N . 30301 1 806 . 1 1 79 79 VAL H H 1 8.969 0.005 . 1 . . 125 . A 79 VAL H . 30301 1 807 . 1 1 79 79 VAL HA H 1 4.318 0.005 . 1 . . 575 . A 79 VAL HA . 30301 1 808 . 1 1 79 79 VAL HB H 1 2.024 0.008 . 1 . . 574 . A 79 VAL HB . 30301 1 809 . 1 1 79 79 VAL HG11 H 1 0.942 0.007 . 2 . . 572 . A 79 VAL HG11 . 30301 1 810 . 1 1 79 79 VAL HG12 H 1 0.942 0.007 . 2 . . 572 . A 79 VAL HG12 . 30301 1 811 . 1 1 79 79 VAL HG13 H 1 0.942 0.007 . 2 . . 572 . A 79 VAL HG13 . 30301 1 812 . 1 1 79 79 VAL HG21 H 1 1.040 0.016 . 2 . . 573 . A 79 VAL HG21 . 30301 1 813 . 1 1 79 79 VAL HG22 H 1 1.040 0.016 . 2 . . 573 . A 79 VAL HG22 . 30301 1 814 . 1 1 79 79 VAL HG23 H 1 1.040 0.016 . 2 . . 573 . A 79 VAL HG23 . 30301 1 815 . 1 1 79 79 VAL C C 13 175.122 0.033 . 1 . . 310 . A 79 VAL C . 30301 1 816 . 1 1 79 79 VAL CA C 13 62.543 0.033 . 1 . . 308 . A 79 VAL CA . 30301 1 817 . 1 1 79 79 VAL CB C 13 34.636 0.053 . 1 . . 309 . A 79 VAL CB . 30301 1 818 . 1 1 79 79 VAL CG1 C 13 22.116 0.07 . 2 . . 796 . A 79 VAL CG1 . 30301 1 819 . 1 1 79 79 VAL CG2 C 13 22.514 0.108 . 2 . . 576 . A 79 VAL CG2 . 30301 1 820 . 1 1 79 79 VAL N N 15 123.605 0.027 . 1 . . 126 . A 79 VAL N . 30301 1 821 . 1 1 80 80 GLN H H 1 7.872 0.008 . 1 . . 39 . A 80 GLN H . 30301 1 822 . 1 1 80 80 GLN HA H 1 3.864 0.007 . 1 . . 509 . A 80 GLN HA . 30301 1 823 . 1 1 80 80 GLN HB2 H 1 2.074 0.007 . 2 . . 510 . A 80 GLN HB2 . 30301 1 824 . 1 1 80 80 GLN HB3 H 1 2.674 0.005 . 2 . . 511 . A 80 GLN HB3 . 30301 1 825 . 1 1 80 80 GLN HG2 H 1 2.498 0.009 . 2 . . 512 . A 80 GLN HG2 . 30301 1 826 . 1 1 80 80 GLN HG3 H 1 2.333 0.011 . 2 . . 513 . A 80 GLN HG3 . 30301 1 827 . 1 1 80 80 GLN HE21 H 1 6.839 0.004 . 1 . . 825 . A 80 GLN HE21 . 30301 1 828 . 1 1 80 80 GLN HE22 H 1 7.704 0.014 . 1 . . 827 . A 80 GLN HE22 . 30301 1 829 . 1 1 80 80 GLN C C 13 174.038 0.0 . 1 . . 311 . A 80 GLN C . 30301 1 830 . 1 1 80 80 GLN CA C 13 56.741 0.025 . 1 . . 312 . A 80 GLN CA . 30301 1 831 . 1 1 80 80 GLN CB C 13 26.113 0.032 . 1 . . 313 . A 80 GLN CB . 30301 1 832 . 1 1 80 80 GLN CG C 13 34.115 0.028 . 1 . . 508 . A 80 GLN CG . 30301 1 833 . 1 1 80 80 GLN N N 15 125.966 0.03 . 1 . . 40 . A 80 GLN N . 30301 1 834 . 1 1 80 80 GLN NE2 N 15 112.400 0.025 . 1 . . 826 . A 80 GLN NE2 . 30301 1 835 . 1 1 81 81 CYS H H 1 6.943 0.003 . 1 . . 93 . A 81 CYS H . 30301 1 836 . 1 1 81 81 CYS HA H 1 5.653 0.005 . 1 . . 672 . A 81 CYS HA . 30301 1 837 . 1 1 81 81 CYS HB2 H 1 2.369 0.004 . 2 . . 673 . A 81 CYS HB2 . 30301 1 838 . 1 1 81 81 CYS HB3 H 1 2.142 0.013 . 2 . . 674 . A 81 CYS HB3 . 30301 1 839 . 1 1 81 81 CYS C C 13 172.751 0.014 . 1 . . 314 . A 81 CYS C . 30301 1 840 . 1 1 81 81 CYS CA C 13 54.153 0.061 . 1 . . 316 . A 81 CYS CA . 30301 1 841 . 1 1 81 81 CYS CB C 13 45.621 0.02 . 1 . . 315 . A 81 CYS CB . 30301 1 842 . 1 1 81 81 CYS N N 15 118.104 0.025 . 1 . . 94 . A 81 CYS N . 30301 1 843 . 1 1 82 82 ASN H H 1 8.858 0.006 . 1 . . 57 . A 82 ASN H . 30301 1 844 . 1 1 82 82 ASN HA H 1 5.228 0.005 . 1 . . 680 . A 82 ASN HA . 30301 1 845 . 1 1 82 82 ASN HB2 H 1 2.609 0.004 . 2 . . 678 . A 82 ASN HB2 . 30301 1 846 . 1 1 82 82 ASN HB3 H 1 2.708 0.006 . 2 . . 679 . A 82 ASN HB3 . 30301 1 847 . 1 1 82 82 ASN HD21 H 1 6.955 0.005 . 1 . . 592 . A 82 ASN HD21 . 30301 1 848 . 1 1 82 82 ASN HD22 H 1 7.513 0.002 . 1 . . 593 . A 82 ASN HD22 . 30301 1 849 . 1 1 82 82 ASN C C 13 172.001 . . 1 . . 319 . A 82 ASN C . 30301 1 850 . 1 1 82 82 ASN CA C 13 50.087 0.067 . 1 . . 317 . A 82 ASN CA . 30301 1 851 . 1 1 82 82 ASN CB C 13 41.045 0.024 . 1 . . 318 . A 82 ASN CB . 30301 1 852 . 1 1 82 82 ASN N N 15 120.709 0.022 . 1 . . 58 . A 82 ASN N . 30301 1 853 . 1 1 82 82 ASN ND2 N 15 114.194 0.027 . 1 . . 591 . A 82 ASN ND2 . 30301 1 854 . 1 1 83 83 PRO HA H 1 4.655 0.002 . 1 . . 707 . A 83 PRO HA . 30301 1 855 . 1 1 83 83 PRO HB2 H 1 1.952 0.009 . 2 . . 712 . A 83 PRO HB2 . 30301 1 856 . 1 1 83 83 PRO HB3 H 1 2.287 0.002 . 2 . . 790 . A 83 PRO HB3 . 30301 1 857 . 1 1 83 83 PRO HG2 H 1 1.990 0.009 . 2 . . 713 . A 83 PRO HG2 . 30301 1 858 . 1 1 83 83 PRO HG3 H 1 2.079 0.006 . 2 . . 788 . A 83 PRO HG3 . 30301 1 859 . 1 1 83 83 PRO HD2 H 1 3.798 0.003 . 2 . . 709 . A 83 PRO HD2 . 30301 1 860 . 1 1 83 83 PRO HD3 H 1 3.798 0.003 . 2 . . 710 . A 83 PRO HD3 . 30301 1 861 . 1 1 83 83 PRO C C 13 176.280 . . 1 . . 404 . A 83 PRO C . 30301 1 862 . 1 1 83 83 PRO CA C 13 62.724 0.035 . 1 . . 307 . A 83 PRO CA . 30301 1 863 . 1 1 83 83 PRO CB C 13 32.690 0.046 . 1 . . 789 . A 83 PRO CB . 30301 1 864 . 1 1 83 83 PRO CG C 13 27.222 0.026 . 1 . . 711 . A 83 PRO CG . 30301 1 865 . 1 1 83 83 PRO CD C 13 50.906 0.02 . 1 . . 708 . A 83 PRO CD . 30301 1 866 . 1 1 84 84 ILE H H 1 7.551 0.003 . 1 . . 401 . A 84 ILE H . 30301 1 867 . 1 1 84 84 ILE HA H 1 4.367 0.004 . 1 . . 606 . A 84 ILE HA . 30301 1 868 . 1 1 84 84 ILE HB H 1 1.687 0.009 . 1 . . 607 . A 84 ILE HB . 30301 1 869 . 1 1 84 84 ILE HG12 H 1 0.922 0.009 . 2 . . 609 . A 84 ILE HG12 . 30301 1 870 . 1 1 84 84 ILE HG13 H 1 1.309 0.011 . 2 . . 610 . A 84 ILE HG13 . 30301 1 871 . 1 1 84 84 ILE HG21 H 1 0.796 0.01 . 1 . . 608 . A 84 ILE HG21 . 30301 1 872 . 1 1 84 84 ILE HG22 H 1 0.796 0.01 . 1 . . 608 . A 84 ILE HG22 . 30301 1 873 . 1 1 84 84 ILE HG23 H 1 0.796 0.01 . 1 . . 608 . A 84 ILE HG23 . 30301 1 874 . 1 1 84 84 ILE HD11 H 1 0.779 0.008 . 1 . . 612 . A 84 ILE HD11 . 30301 1 875 . 1 1 84 84 ILE HD12 H 1 0.779 0.008 . 1 . . 612 . A 84 ILE HD12 . 30301 1 876 . 1 1 84 84 ILE HD13 H 1 0.779 0.008 . 1 . . 612 . A 84 ILE HD13 . 30301 1 877 . 1 1 84 84 ILE C C 13 174.575 0.002 . 1 . . 403 . A 84 ILE C . 30301 1 878 . 1 1 84 84 ILE CA C 13 59.981 0.068 . 1 . . 399 . A 84 ILE CA . 30301 1 879 . 1 1 84 84 ILE CB C 13 40.509 0.04 . 1 . . 400 . A 84 ILE CB . 30301 1 880 . 1 1 84 84 ILE CG1 C 13 27.371 0.038 . 1 . . 611 . A 84 ILE CG1 . 30301 1 881 . 1 1 84 84 ILE CG2 C 13 17.899 0.028 . 1 . . 613 . A 84 ILE CG2 . 30301 1 882 . 1 1 84 84 ILE CD1 C 13 14.518 0.062 . 1 . . 614 . A 84 ILE CD1 . 30301 1 883 . 1 1 84 84 ILE N N 15 118.443 0.009 . 1 . . 402 . A 84 ILE N . 30301 1 884 . 1 1 85 85 ASN H H 1 8.486 0.002 . 1 . . 406 . A 85 ASN H . 30301 1 885 . 1 1 85 85 ASN HA H 1 4.822 0.005 . 1 . . 521 . A 85 ASN HA . 30301 1 886 . 1 1 85 85 ASN HB2 H 1 2.829 0.006 . 2 . . 520 . A 85 ASN HB2 . 30301 1 887 . 1 1 85 85 ASN HB3 H 1 2.722 0.018 . 2 . . 522 . A 85 ASN HB3 . 30301 1 888 . 1 1 85 85 ASN HD21 H 1 7.585 0.002 . 1 . . 803 . A 85 ASN HD21 . 30301 1 889 . 1 1 85 85 ASN HD22 H 1 6.924 0.001 . 1 . . 804 . A 85 ASN HD22 . 30301 1 890 . 1 1 85 85 ASN C C 13 175.169 0.009 . 1 . . 390 . A 85 ASN C . 30301 1 891 . 1 1 85 85 ASN CA C 13 52.636 0.014 . 1 . . 391 . A 85 ASN CA . 30301 1 892 . 1 1 85 85 ASN CB C 13 38.739 0.038 . 1 . . 392 . A 85 ASN CB . 30301 1 893 . 1 1 85 85 ASN N N 15 122.147 0.012 . 1 . . 405 . A 85 ASN N . 30301 1 894 . 1 1 85 85 ASN ND2 N 15 112.371 0.023 . 1 . . 802 . A 85 ASN ND2 . 30301 1 895 . 1 1 86 86 VAL H H 1 8.161 0.004 . 1 . . 388 . A 86 VAL H . 30301 1 896 . 1 1 86 86 VAL HA H 1 4.195 0.002 . 1 . . 578 . A 86 VAL HA . 30301 1 897 . 1 1 86 86 VAL HB H 1 2.148 0.013 . 1 . . 577 . A 86 VAL HB . 30301 1 898 . 1 1 86 86 VAL HG11 H 1 0.891 0.013 . 2 . . 818 . A 86 VAL HG11 . 30301 1 899 . 1 1 86 86 VAL HG12 H 1 0.891 0.013 . 2 . . 818 . A 86 VAL HG12 . 30301 1 900 . 1 1 86 86 VAL HG13 H 1 0.891 0.013 . 2 . . 818 . A 86 VAL HG13 . 30301 1 901 . 1 1 86 86 VAL HG21 H 1 0.874 0.008 . 2 . . 820 . A 86 VAL HG21 . 30301 1 902 . 1 1 86 86 VAL HG22 H 1 0.874 0.008 . 2 . . 820 . A 86 VAL HG22 . 30301 1 903 . 1 1 86 86 VAL HG23 H 1 0.874 0.008 . 2 . . 820 . A 86 VAL HG23 . 30301 1 904 . 1 1 86 86 VAL C C 13 175.344 0.011 . 1 . . 389 . A 86 VAL C . 30301 1 905 . 1 1 86 86 VAL CA C 13 61.765 0.041 . 1 . . 386 . A 86 VAL CA . 30301 1 906 . 1 1 86 86 VAL CB C 13 32.781 0.02 . 1 . . 385 . A 86 VAL CB . 30301 1 907 . 1 1 86 86 VAL CG1 C 13 21.514 0.027 . 2 . . 819 . A 86 VAL CG1 . 30301 1 908 . 1 1 86 86 VAL CG2 C 13 19.785 0.032 . 2 . . 798 . A 86 VAL CG2 . 30301 1 909 . 1 1 86 86 VAL N N 15 119.506 0.007 . 1 . . 387 . A 86 VAL N . 30301 1 910 . 1 1 87 87 ASN H H 1 8.426 0.003 . 1 . . 141 . A 87 ASN H . 30301 1 911 . 1 1 87 87 ASN HA H 1 4.768 0.003 . 1 . . 675 . A 87 ASN HA . 30301 1 912 . 1 1 87 87 ASN HB2 H 1 2.840 0.003 . 2 . . 676 . A 87 ASN HB2 . 30301 1 913 . 1 1 87 87 ASN HB3 H 1 2.714 0.016 . 2 . . 677 . A 87 ASN HB3 . 30301 1 914 . 1 1 87 87 ASN HD21 H 1 7.597 0.001 . 1 . . 598 . A 87 ASN HD21 . 30301 1 915 . 1 1 87 87 ASN HD22 H 1 6.912 0.007 . 1 . . 599 . A 87 ASN HD22 . 30301 1 916 . 1 1 87 87 ASN C C 13 173.956 0.004 . 1 . . 395 . A 87 ASN C . 30301 1 917 . 1 1 87 87 ASN CA C 13 53.316 0.01 . 1 . . 394 . A 87 ASN CA . 30301 1 918 . 1 1 87 87 ASN CB C 13 39.022 0.025 . 1 . . 393 . A 87 ASN CB . 30301 1 919 . 1 1 87 87 ASN N N 15 121.948 0.007 . 1 . . 142 . A 87 ASN N . 30301 1 920 . 1 1 87 87 ASN ND2 N 15 113.292 0.021 . 1 . . 597 . A 87 ASN ND2 . 30301 1 921 . 1 1 88 88 LEU H H 1 7.767 0.002 . 1 . . 87 . A 88 LEU H . 30301 1 922 . 1 1 88 88 LEU HA H 1 4.158 0.003 . 1 . . 700 . A 88 LEU HA . 30301 1 923 . 1 1 88 88 LEU HB2 H 1 1.559 0.003 . 1 . . 701 . A 88 LEU HB2 . 30301 1 924 . 1 1 88 88 LEU HG H 1 1.553 0.002 . 1 . . 703 . A 88 LEU HG . 30301 1 925 . 1 1 88 88 LEU HD11 H 1 0.854 0.02 . 2 . . 705 . A 88 LEU HD11 . 30301 1 926 . 1 1 88 88 LEU HD12 H 1 0.854 0.02 . 2 . . 705 . A 88 LEU HD12 . 30301 1 927 . 1 1 88 88 LEU HD13 H 1 0.854 0.02 . 2 . . 705 . A 88 LEU HD13 . 30301 1 928 . 1 1 88 88 LEU HD21 H 1 0.886 0.008 . 2 . . 831 . A 88 LEU HD21 . 30301 1 929 . 1 1 88 88 LEU HD22 H 1 0.886 0.008 . 2 . . 831 . A 88 LEU HD22 . 30301 1 930 . 1 1 88 88 LEU HD23 H 1 0.886 0.008 . 2 . . 831 . A 88 LEU HD23 . 30301 1 931 . 1 1 88 88 LEU C C 13 182.266 . . 1 . . 396 . A 88 LEU C . 30301 1 932 . 1 1 88 88 LEU CA C 13 56.757 0.03 . 1 . . 397 . A 88 LEU CA . 30301 1 933 . 1 1 88 88 LEU CB C 13 43.485 0.025 . 1 . . 398 . A 88 LEU CB . 30301 1 934 . 1 1 88 88 LEU CG C 13 27.205 0.015 . 1 . . 702 . A 88 LEU CG . 30301 1 935 . 1 1 88 88 LEU CD1 C 13 23.590 0.071 . 2 . . 706 . A 88 LEU CD1 . 30301 1 936 . 1 1 88 88 LEU CD2 C 13 25.380 0.043 . 2 . . 704 . A 88 LEU CD2 . 30301 1 937 . 1 1 88 88 LEU N N 15 128.257 0.011 . 1 . . 88 . A 88 LEU N . 30301 1 stop_ save_