data_11501 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11501 _Entry.Title ; solution structure of PARP14 WWE domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-05-08 _Entry.Accession_date 2012-05-09 _Entry.Last_release_date 2012-05-09 _Entry.Original_release_date 2012-05-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.21 _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 Fahu He . . . . 11501 2 Yutaka Muto . . . . 11501 3 Makoto Inoue . . . . 11501 4 Takanori Kigawa . . . . 11501 5 Mikako Shirouzu . . . . 11501 6 Takaho Terada . . . . 11501 7 Shigeyuki Yokoyama . . . . 11501 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11501 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 405 11501 '15N chemical shifts' 99 11501 '1H chemical shifts' 647 11501 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 . . 2018-12-18 . original BMRB . 11501 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11472 'The same citation' 11501 BMRB 11499 'The same citation' 11501 BMRB 11500 'The same citation' 11501 PDB 1X4R 'NMR structure' 11501 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11501 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.febslet.2012.09.009 _Citation.PubMed_ID 23010590 _Citation.Full_citation . _Citation.Title ; Structural insight into the interaction of ADP-ribose with the PARP WWE domains. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 586 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0014-5793 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3858 _Citation.Page_last 3864 _Citation.Year 2012 _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 Fahu He . . . . 11501 1 2 Kengo Tsuda . . . . 11501 1 3 Mari Takahashi . . . . 11501 1 4 Kanako Kuwasako . . . . 11501 1 5 Takano Terada . . . . 11501 1 6 Mikako Shirouzu . . . . 11501 1 7 Satoru Watanabe . . . . 11501 1 8 Takanori Kigawa . . . . 11501 1 9 Naohiro Kobayashi . . . . 11501 1 10 Peter Guntert . . . . 11501 1 11 Shigeyuki Yokoyama . . . . 11501 1 12 Yutaka Muto . . . . 11501 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 11501 1 PARP14 11501 1 'WWE domain' 11501 1 'solution structure' 11501 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11501 _Assembly.ID 1 _Assembly.Name 'PARP14 WWE' _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 . _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 PARP14 1 $PARP14 A . yes native no no . . . 11501 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1X4R . . 'solution NMR' . . . 11501 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PARP14 _Entity.Sf_category entity _Entity.Sf_framecode PARP14 _Entity.Entry_ID 11501 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PARP14 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSGSSGKSIRLAKEKESQA DYISTYVEWQYIDKNITQCF DKMTNMKLEVAWKAKKKDTV VQIHNQDFTVDLSTNTATAP QGQTFTVQRLVKASGPSSG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . GLY . 11501 1 2 . SER . 11501 1 3 . SER . 11501 1 4 . GLY . 11501 1 5 . SER . 11501 1 6 . SER . 11501 1 7 . GLY . 11501 1 8 . LYS . 11501 1 9 . SER . 11501 1 10 . ILE . 11501 1 11 . ARG . 11501 1 12 . LEU . 11501 1 13 . ALA . 11501 1 14 . LYS . 11501 1 15 . GLU . 11501 1 16 . LYS . 11501 1 17 . GLU . 11501 1 18 . SER . 11501 1 19 . GLN . 11501 1 20 . ALA . 11501 1 21 . ASP . 11501 1 22 . TYR . 11501 1 23 . ILE . 11501 1 24 . SER . 11501 1 25 . THR . 11501 1 26 . TYR . 11501 1 27 . VAL . 11501 1 28 . GLU . 11501 1 29 . TRP . 11501 1 30 . GLN . 11501 1 31 . TYR . 11501 1 32 . ILE . 11501 1 33 . ASP . 11501 1 34 . LYS . 11501 1 35 . ASN . 11501 1 36 . ILE . 11501 1 37 . THR . 11501 1 38 . GLN . 11501 1 39 . CYS . 11501 1 40 . PHE . 11501 1 41 . ASP . 11501 1 42 . LYS . 11501 1 43 . MET . 11501 1 44 . THR . 11501 1 45 . ASN . 11501 1 46 . MET . 11501 1 47 . LYS . 11501 1 48 . LEU . 11501 1 49 . GLU . 11501 1 50 . VAL . 11501 1 51 . ALA . 11501 1 52 . TRP . 11501 1 53 . LYS . 11501 1 54 . ALA . 11501 1 55 . LYS . 11501 1 56 . LYS . 11501 1 57 . LYS . 11501 1 58 . ASP . 11501 1 59 . THR . 11501 1 60 . VAL . 11501 1 61 . VAL . 11501 1 62 . GLN . 11501 1 63 . ILE . 11501 1 64 . HIS . 11501 1 65 . ASN . 11501 1 66 . GLN . 11501 1 67 . ASP . 11501 1 68 . PHE . 11501 1 69 . THR . 11501 1 70 . VAL . 11501 1 71 . ASP . 11501 1 72 . LEU . 11501 1 73 . SER . 11501 1 74 . THR . 11501 1 75 . ASN . 11501 1 76 . THR . 11501 1 77 . ALA . 11501 1 78 . THR . 11501 1 79 . ALA . 11501 1 80 . PRO . 11501 1 81 . GLN . 11501 1 82 . GLY . 11501 1 83 . GLN . 11501 1 84 . THR . 11501 1 85 . PHE . 11501 1 86 . THR . 11501 1 87 . VAL . 11501 1 88 . GLN . 11501 1 89 . ARG . 11501 1 90 . LEU . 11501 1 91 . VAL . 11501 1 92 . LYS . 11501 1 93 . ALA . 11501 1 94 . SER . 11501 1 95 . GLY . 11501 1 96 . PRO . 11501 1 97 . SER . 11501 1 98 . SER . 11501 1 99 . GLY . 11501 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 11501 1 . SER 2 2 11501 1 . SER 3 3 11501 1 . GLY 4 4 11501 1 . SER 5 5 11501 1 . SER 6 6 11501 1 . GLY 7 7 11501 1 . LYS 8 8 11501 1 . SER 9 9 11501 1 . ILE 10 10 11501 1 . ARG 11 11 11501 1 . LEU 12 12 11501 1 . ALA 13 13 11501 1 . LYS 14 14 11501 1 . GLU 15 15 11501 1 . LYS 16 16 11501 1 . GLU 17 17 11501 1 . SER 18 18 11501 1 . GLN 19 19 11501 1 . ALA 20 20 11501 1 . ASP 21 21 11501 1 . TYR 22 22 11501 1 . ILE 23 23 11501 1 . SER 24 24 11501 1 . THR 25 25 11501 1 . TYR 26 26 11501 1 . VAL 27 27 11501 1 . GLU 28 28 11501 1 . TRP 29 29 11501 1 . GLN 30 30 11501 1 . TYR 31 31 11501 1 . ILE 32 32 11501 1 . ASP 33 33 11501 1 . LYS 34 34 11501 1 . ASN 35 35 11501 1 . ILE 36 36 11501 1 . THR 37 37 11501 1 . GLN 38 38 11501 1 . CYS 39 39 11501 1 . PHE 40 40 11501 1 . ASP 41 41 11501 1 . LYS 42 42 11501 1 . MET 43 43 11501 1 . THR 44 44 11501 1 . ASN 45 45 11501 1 . MET 46 46 11501 1 . LYS 47 47 11501 1 . LEU 48 48 11501 1 . GLU 49 49 11501 1 . VAL 50 50 11501 1 . ALA 51 51 11501 1 . TRP 52 52 11501 1 . LYS 53 53 11501 1 . ALA 54 54 11501 1 . LYS 55 55 11501 1 . LYS 56 56 11501 1 . LYS 57 57 11501 1 . ASP 58 58 11501 1 . THR 59 59 11501 1 . VAL 60 60 11501 1 . VAL 61 61 11501 1 . GLN 62 62 11501 1 . ILE 63 63 11501 1 . HIS 64 64 11501 1 . ASN 65 65 11501 1 . GLN 66 66 11501 1 . ASP 67 67 11501 1 . PHE 68 68 11501 1 . THR 69 69 11501 1 . VAL 70 70 11501 1 . ASP 71 71 11501 1 . LEU 72 72 11501 1 . SER 73 73 11501 1 . THR 74 74 11501 1 . ASN 75 75 11501 1 . THR 76 76 11501 1 . ALA 77 77 11501 1 . THR 78 78 11501 1 . ALA 79 79 11501 1 . PRO 80 80 11501 1 . GLN 81 81 11501 1 . GLY 82 82 11501 1 . GLN 83 83 11501 1 . THR 84 84 11501 1 . PHE 85 85 11501 1 . THR 86 86 11501 1 . VAL 87 87 11501 1 . GLN 88 88 11501 1 . ARG 89 89 11501 1 . LEU 90 90 11501 1 . VAL 91 91 11501 1 . LYS 92 92 11501 1 . ALA 93 93 11501 1 . SER 94 94 11501 1 . GLY 95 95 11501 1 . PRO 96 96 11501 1 . SER 97 97 11501 1 . SER 98 98 11501 1 . GLY 99 99 11501 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 11501 _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 $PARP14 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 11501 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 11501 _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 $PARP14 . 'recombinant technology' 'E. coli - cell free' E.coli . 562 Escherichia coli . . . . . . P-00001 . . . 11501 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11501 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PARP14 '[U-99% 13C; U-99% 15N]' . . 1 $PARP14 . protein 1.0 . . mM . . . . 11501 1 2 H2O . . . . . . solvent 90 . . % . . . . 11501 1 3 D2O . . . . . . solvent 10 . . % . . . . 11501 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 11501 _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' 120 . mM 11501 1 pH 7.0 . pH 11501 1 pressure 1 . atm 11501 1 temperature 298 . K 11501 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11501 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11501 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11501 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11501 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _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' . . 11501 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11501 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11501 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 11501 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11501 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11501 _Software.ID 4 _Software.Type . _Software.Name Kujira _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'N. Kobayashi' . . 11501 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11501 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11501 _Software.ID 5 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 11501 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11501 5 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 11501 _Software.ID 6 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 11501 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11501 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11501 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 11501 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 11501 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 11501 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11501 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11501 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11501 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 11501 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 11501 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 11501 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11501 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-15N NOESY' . . . 11501 1 2 '3D 1H-13C NOESY' . . . 11501 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 9 9 SER HA H 1 4.427 0.030 . 1 . . . . . 9 SER HA . 11501 1 2 . 1 1 9 9 SER HB2 H 1 3.874 0.030 . 2 . . . . . 9 SER HB2 . 11501 1 3 . 1 1 9 9 SER HB3 H 1 3.874 0.030 . 2 . . . . . 9 SER HB3 . 11501 1 4 . 1 1 9 9 SER C C 13 175.072 0.300 . 1 . . . . . 9 SER C . 11501 1 5 . 1 1 9 9 SER CA C 13 58.875 0.300 . 1 . . . . . 9 SER CA . 11501 1 6 . 1 1 9 9 SER CB C 13 63.701 0.300 . 1 . . . . . 9 SER CB . 11501 1 7 . 1 1 10 10 ILE H H 1 8.129 0.030 . 1 . . . . . 10 ILE H . 11501 1 8 . 1 1 10 10 ILE HA H 1 4.129 0.030 . 1 . . . . . 10 ILE HA . 11501 1 9 . 1 1 10 10 ILE HB H 1 1.882 0.030 . 1 . . . . . 10 ILE HB . 11501 1 10 . 1 1 10 10 ILE HD11 H 1 0.859 0.030 . 1 . . . . . 10 ILE HD1 . 11501 1 11 . 1 1 10 10 ILE HD12 H 1 0.859 0.030 . 1 . . . . . 10 ILE HD1 . 11501 1 12 . 1 1 10 10 ILE HD13 H 1 0.859 0.030 . 1 . . . . . 10 ILE HD1 . 11501 1 13 . 1 1 10 10 ILE HG12 H 1 1.480 0.030 . 2 . . . . . 10 ILE HG12 . 11501 1 14 . 1 1 10 10 ILE HG13 H 1 1.197 0.030 . 2 . . . . . 10 ILE HG13 . 11501 1 15 . 1 1 10 10 ILE HG21 H 1 0.906 0.030 . 1 . . . . . 10 ILE HG2 . 11501 1 16 . 1 1 10 10 ILE HG22 H 1 0.906 0.030 . 1 . . . . . 10 ILE HG2 . 11501 1 17 . 1 1 10 10 ILE HG23 H 1 0.906 0.030 . 1 . . . . . 10 ILE HG2 . 11501 1 18 . 1 1 10 10 ILE C C 13 176.450 0.300 . 1 . . . . . 10 ILE C . 11501 1 19 . 1 1 10 10 ILE CA C 13 61.831 0.300 . 1 . . . . . 10 ILE CA . 11501 1 20 . 1 1 10 10 ILE CB C 13 38.623 0.300 . 1 . . . . . 10 ILE CB . 11501 1 21 . 1 1 10 10 ILE CD1 C 13 13.002 0.300 . 1 . . . . . 10 ILE CD1 . 11501 1 22 . 1 1 10 10 ILE CG1 C 13 27.596 0.300 . 1 . . . . . 10 ILE CG1 . 11501 1 23 . 1 1 10 10 ILE CG2 C 13 17.478 0.300 . 1 . . . . . 10 ILE CG2 . 11501 1 24 . 1 1 10 10 ILE N N 15 123.240 0.300 . 1 . . . . . 10 ILE N . 11501 1 25 . 1 1 11 11 ARG HA H 1 4.272 0.030 . 1 . . . . . 11 ARG HA . 11501 1 26 . 1 1 11 11 ARG HB2 H 1 1.840 0.030 . 2 . . . . . 11 ARG HB2 . 11501 1 27 . 1 1 11 11 ARG HB3 H 1 1.790 0.030 . 2 . . . . . 11 ARG HB3 . 11501 1 28 . 1 1 11 11 ARG HD2 H 1 3.202 0.030 . 2 . . . . . 11 ARG HD2 . 11501 1 29 . 1 1 11 11 ARG HD3 H 1 3.202 0.030 . 2 . . . . . 11 ARG HD3 . 11501 1 30 . 1 1 11 11 ARG HG2 H 1 1.659 0.030 . 2 . . . . . 11 ARG HG2 . 11501 1 31 . 1 1 11 11 ARG HG3 H 1 1.577 0.030 . 2 . . . . . 11 ARG HG3 . 11501 1 32 . 1 1 11 11 ARG C C 13 176.625 0.300 . 1 . . . . . 11 ARG C . 11501 1 33 . 1 1 11 11 ARG CA C 13 56.856 0.300 . 1 . . . . . 11 ARG CA . 11501 1 34 . 1 1 11 11 ARG CB C 13 30.604 0.300 . 1 . . . . . 11 ARG CB . 11501 1 35 . 1 1 11 11 ARG CD C 13 43.372 0.300 . 1 . . . . . 11 ARG CD . 11501 1 36 . 1 1 11 11 ARG CG C 13 27.176 0.300 . 1 . . . . . 11 ARG CG . 11501 1 37 . 1 1 12 12 LEU H H 1 8.276 0.030 . 1 . . . . . 12 LEU H . 11501 1 38 . 1 1 12 12 LEU HA H 1 4.289 0.030 . 1 . . . . . 12 LEU HA . 11501 1 39 . 1 1 12 12 LEU HB2 H 1 1.677 0.030 . 2 . . . . . 12 LEU HB2 . 11501 1 40 . 1 1 12 12 LEU HB3 H 1 1.603 0.030 . 2 . . . . . 12 LEU HB3 . 11501 1 41 . 1 1 12 12 LEU HD11 H 1 0.930 0.030 . 2 . . . . . 12 LEU HD1 . 11501 1 42 . 1 1 12 12 LEU HD12 H 1 0.930 0.030 . 2 . . . . . 12 LEU HD1 . 11501 1 43 . 1 1 12 12 LEU HD13 H 1 0.930 0.030 . 2 . . . . . 12 LEU HD1 . 11501 1 44 . 1 1 12 12 LEU HD21 H 1 0.880 0.030 . 2 . . . . . 12 LEU HD2 . 11501 1 45 . 1 1 12 12 LEU HD22 H 1 0.880 0.030 . 2 . . . . . 12 LEU HD2 . 11501 1 46 . 1 1 12 12 LEU HD23 H 1 0.880 0.030 . 2 . . . . . 12 LEU HD2 . 11501 1 47 . 1 1 12 12 LEU HG H 1 1.654 0.030 . 1 . . . . . 12 LEU HG . 11501 1 48 . 1 1 12 12 LEU C C 13 177.682 0.300 . 1 . . . . . 12 LEU C . 11501 1 49 . 1 1 12 12 LEU CA C 13 55.722 0.300 . 1 . . . . . 12 LEU CA . 11501 1 50 . 1 1 12 12 LEU CB C 13 42.331 0.300 . 1 . . . . . 12 LEU CB . 11501 1 51 . 1 1 12 12 LEU CD1 C 13 25.009 0.300 . 2 . . . . . 12 LEU CD1 . 11501 1 52 . 1 1 12 12 LEU CD2 C 13 23.502 0.300 . 2 . . . . . 12 LEU CD2 . 11501 1 53 . 1 1 12 12 LEU CG C 13 27.251 0.300 . 1 . . . . . 12 LEU CG . 11501 1 54 . 1 1 12 12 LEU N N 15 123.110 0.300 . 1 . . . . . 12 LEU N . 11501 1 55 . 1 1 13 13 ALA H H 1 8.187 0.030 . 1 . . . . . 13 ALA H . 11501 1 56 . 1 1 13 13 ALA HA H 1 4.251 0.030 . 1 . . . . . 13 ALA HA . 11501 1 57 . 1 1 13 13 ALA HB1 H 1 1.437 0.030 . 1 . . . . . 13 ALA HB . 11501 1 58 . 1 1 13 13 ALA HB2 H 1 1.437 0.030 . 1 . . . . . 13 ALA HB . 11501 1 59 . 1 1 13 13 ALA HB3 H 1 1.437 0.030 . 1 . . . . . 13 ALA HB . 11501 1 60 . 1 1 13 13 ALA C C 13 178.721 0.300 . 1 . . . . . 13 ALA C . 11501 1 61 . 1 1 13 13 ALA CA C 13 53.418 0.300 . 1 . . . . . 13 ALA CA . 11501 1 62 . 1 1 13 13 ALA CB C 13 18.873 0.300 . 1 . . . . . 13 ALA CB . 11501 1 63 . 1 1 13 13 ALA N N 15 124.326 0.300 . 1 . . . . . 13 ALA N . 11501 1 64 . 1 1 14 14 LYS H H 1 8.261 0.030 . 1 . . . . . 14 LYS H . 11501 1 65 . 1 1 14 14 LYS HA H 1 4.235 0.030 . 1 . . . . . 14 LYS HA . 11501 1 66 . 1 1 14 14 LYS HB2 H 1 1.854 0.030 . 2 . . . . . 14 LYS HB2 . 11501 1 67 . 1 1 14 14 LYS HB3 H 1 1.854 0.030 . 2 . . . . . 14 LYS HB3 . 11501 1 68 . 1 1 14 14 LYS HD2 H 1 1.708 0.030 . 2 . . . . . 14 LYS HD2 . 11501 1 69 . 1 1 14 14 LYS HD3 H 1 1.708 0.030 . 2 . . . . . 14 LYS HD3 . 11501 1 70 . 1 1 14 14 LYS HE2 H 1 2.975 0.030 . 2 . . . . . 14 LYS HE2 . 11501 1 71 . 1 1 14 14 LYS HE3 H 1 2.975 0.030 . 2 . . . . . 14 LYS HE3 . 11501 1 72 . 1 1 14 14 LYS HG2 H 1 1.482 0.030 . 2 . . . . . 14 LYS HG2 . 11501 1 73 . 1 1 14 14 LYS HG3 H 1 1.482 0.030 . 2 . . . . . 14 LYS HG3 . 11501 1 74 . 1 1 14 14 LYS C C 13 177.885 0.300 . 1 . . . . . 14 LYS C . 11501 1 75 . 1 1 14 14 LYS CA C 13 57.391 0.300 . 1 . . . . . 14 LYS CA . 11501 1 76 . 1 1 14 14 LYS CB C 13 32.501 0.300 . 1 . . . . . 14 LYS CB . 11501 1 77 . 1 1 14 14 LYS CD C 13 29.014 0.300 . 1 . . . . . 14 LYS CD . 11501 1 78 . 1 1 14 14 LYS CE C 13 42.068 0.300 . 1 . . . . . 14 LYS CE . 11501 1 79 . 1 1 14 14 LYS CG C 13 24.759 0.300 . 1 . . . . . 14 LYS CG . 11501 1 80 . 1 1 14 14 LYS N N 15 120.130 0.300 . 1 . . . . . 14 LYS N . 11501 1 81 . 1 1 15 15 GLU H H 1 8.433 0.030 . 1 . . . . . 15 GLU H . 11501 1 82 . 1 1 15 15 GLU HA H 1 4.190 0.030 . 1 . . . . . 15 GLU HA . 11501 1 83 . 1 1 15 15 GLU HB2 H 1 2.069 0.030 . 2 . . . . . 15 GLU HB2 . 11501 1 84 . 1 1 15 15 GLU HB3 H 1 2.069 0.030 . 2 . . . . . 15 GLU HB3 . 11501 1 85 . 1 1 15 15 GLU HG2 H 1 2.301 0.030 . 2 . . . . . 15 GLU HG2 . 11501 1 86 . 1 1 15 15 GLU HG3 H 1 2.301 0.030 . 2 . . . . . 15 GLU HG3 . 11501 1 87 . 1 1 15 15 GLU C C 13 177.894 0.300 . 1 . . . . . 15 GLU C . 11501 1 88 . 1 1 15 15 GLU CA C 13 58.191 0.300 . 1 . . . . . 15 GLU CA . 11501 1 89 . 1 1 15 15 GLU CB C 13 29.730 0.300 . 1 . . . . . 15 GLU CB . 11501 1 90 . 1 1 15 15 GLU CG C 13 36.393 0.300 . 1 . . . . . 15 GLU CG . 11501 1 91 . 1 1 15 15 GLU N N 15 121.265 0.300 . 1 . . . . . 15 GLU N . 11501 1 92 . 1 1 16 16 LYS H H 1 8.201 0.030 . 1 . . . . . 16 LYS H . 11501 1 93 . 1 1 16 16 LYS HA H 1 4.200 0.030 . 1 . . . . . 16 LYS HA . 11501 1 94 . 1 1 16 16 LYS HB2 H 1 1.854 0.030 . 2 . . . . . 16 LYS HB2 . 11501 1 95 . 1 1 16 16 LYS HB3 H 1 1.854 0.030 . 2 . . . . . 16 LYS HB3 . 11501 1 96 . 1 1 16 16 LYS HD2 H 1 1.665 0.030 . 2 . . . . . 16 LYS HD2 . 11501 1 97 . 1 1 16 16 LYS HD3 H 1 1.665 0.030 . 2 . . . . . 16 LYS HD3 . 11501 1 98 . 1 1 16 16 LYS HE2 H 1 2.986 0.030 . 2 . . . . . 16 LYS HE2 . 11501 1 99 . 1 1 16 16 LYS HE3 H 1 2.986 0.030 . 2 . . . . . 16 LYS HE3 . 11501 1 100 . 1 1 16 16 LYS HG2 H 1 1.439 0.030 . 2 . . . . . 16 LYS HG2 . 11501 1 101 . 1 1 16 16 LYS HG3 H 1 1.439 0.030 . 2 . . . . . 16 LYS HG3 . 11501 1 102 . 1 1 16 16 LYS C C 13 177.564 0.300 . 1 . . . . . 16 LYS C . 11501 1 103 . 1 1 16 16 LYS CA C 13 58.102 0.300 . 1 . . . . . 16 LYS CA . 11501 1 104 . 1 1 16 16 LYS CB C 13 32.501 0.300 . 1 . . . . . 16 LYS CB . 11501 1 105 . 1 1 16 16 LYS CD C 13 29.014 0.300 . 1 . . . . . 16 LYS CD . 11501 1 106 . 1 1 16 16 LYS CE C 13 42.068 0.300 . 1 . . . . . 16 LYS CE . 11501 1 107 . 1 1 16 16 LYS CG C 13 25.016 0.300 . 1 . . . . . 16 LYS CG . 11501 1 108 . 1 1 16 16 LYS N N 15 120.607 0.300 . 1 . . . . . 16 LYS N . 11501 1 109 . 1 1 17 17 GLU H H 1 8.254 0.030 . 1 . . . . . 17 GLU H . 11501 1 110 . 1 1 17 17 GLU HA H 1 4.089 0.030 . 1 . . . . . 17 GLU HA . 11501 1 111 . 1 1 17 17 GLU HB2 H 1 2.114 0.030 . 2 . . . . . 17 GLU HB2 . 11501 1 112 . 1 1 17 17 GLU HB3 H 1 2.085 0.030 . 2 . . . . . 17 GLU HB3 . 11501 1 113 . 1 1 17 17 GLU HG2 H 1 2.321 0.030 . 2 . . . . . 17 GLU HG2 . 11501 1 114 . 1 1 17 17 GLU HG3 H 1 2.321 0.030 . 2 . . . . . 17 GLU HG3 . 11501 1 115 . 1 1 17 17 GLU C C 13 177.515 0.300 . 1 . . . . . 17 GLU C . 11501 1 116 . 1 1 17 17 GLU CA C 13 58.578 0.300 . 1 . . . . . 17 GLU CA . 11501 1 117 . 1 1 17 17 GLU CB C 13 29.821 0.300 . 1 . . . . . 17 GLU CB . 11501 1 118 . 1 1 17 17 GLU CG C 13 36.585 0.300 . 1 . . . . . 17 GLU CG . 11501 1 119 . 1 1 17 17 GLU N N 15 120.409 0.300 . 1 . . . . . 17 GLU N . 11501 1 120 . 1 1 18 18 SER H H 1 8.359 0.030 . 1 . . . . . 18 SER H . 11501 1 121 . 1 1 18 18 SER HA H 1 4.463 0.030 . 1 . . . . . 18 SER HA . 11501 1 122 . 1 1 18 18 SER HB2 H 1 3.886 0.030 . 2 . . . . . 18 SER HB2 . 11501 1 123 . 1 1 18 18 SER HB3 H 1 3.886 0.030 . 2 . . . . . 18 SER HB3 . 11501 1 124 . 1 1 18 18 SER C C 13 176.489 0.300 . 1 . . . . . 18 SER C . 11501 1 125 . 1 1 18 18 SER CA C 13 59.910 0.300 . 1 . . . . . 18 SER CA . 11501 1 126 . 1 1 18 18 SER CB C 13 63.588 0.300 . 1 . . . . . 18 SER CB . 11501 1 127 . 1 1 18 18 SER N N 15 115.644 0.300 . 1 . . . . . 18 SER N . 11501 1 128 . 1 1 19 19 GLN H H 1 8.214 0.030 . 1 . . . . . 19 GLN H . 11501 1 129 . 1 1 19 19 GLN HA H 1 4.337 0.030 . 1 . . . . . 19 GLN HA . 11501 1 130 . 1 1 19 19 GLN HB2 H 1 2.217 0.030 . 2 . . . . . 19 GLN HB2 . 11501 1 131 . 1 1 19 19 GLN HB3 H 1 2.217 0.030 . 2 . . . . . 19 GLN HB3 . 11501 1 132 . 1 1 19 19 GLN HE21 H 1 7.454 0.030 . 2 . . . . . 19 GLN HE21 . 11501 1 133 . 1 1 19 19 GLN HE22 H 1 6.832 0.030 . 2 . . . . . 19 GLN HE22 . 11501 1 134 . 1 1 19 19 GLN HG2 H 1 2.564 0.030 . 2 . . . . . 19 GLN HG2 . 11501 1 135 . 1 1 19 19 GLN HG3 H 1 2.475 0.030 . 2 . . . . . 19 GLN HG3 . 11501 1 136 . 1 1 19 19 GLN C C 13 177.554 0.300 . 1 . . . . . 19 GLN C . 11501 1 137 . 1 1 19 19 GLN CA C 13 58.326 0.300 . 1 . . . . . 19 GLN CA . 11501 1 138 . 1 1 19 19 GLN CB C 13 28.669 0.300 . 1 . . . . . 19 GLN CB . 11501 1 139 . 1 1 19 19 GLN CG C 13 34.042 0.300 . 1 . . . . . 19 GLN CG . 11501 1 140 . 1 1 19 19 GLN N N 15 123.760 0.300 . 1 . . . . . 19 GLN N . 11501 1 141 . 1 1 19 19 GLN NE2 N 15 111.079 0.300 . 1 . . . . . 19 GLN NE2 . 11501 1 142 . 1 1 20 20 ALA H H 1 8.481 0.030 . 1 . . . . . 20 ALA H . 11501 1 143 . 1 1 20 20 ALA HA H 1 4.151 0.030 . 1 . . . . . 20 ALA HA . 11501 1 144 . 1 1 20 20 ALA HB1 H 1 1.505 0.030 . 1 . . . . . 20 ALA HB . 11501 1 145 . 1 1 20 20 ALA HB2 H 1 1.505 0.030 . 1 . . . . . 20 ALA HB . 11501 1 146 . 1 1 20 20 ALA HB3 H 1 1.505 0.030 . 1 . . . . . 20 ALA HB . 11501 1 147 . 1 1 20 20 ALA C C 13 180.569 0.300 . 1 . . . . . 20 ALA C . 11501 1 148 . 1 1 20 20 ALA CA C 13 55.212 0.300 . 1 . . . . . 20 ALA CA . 11501 1 149 . 1 1 20 20 ALA CB C 13 18.873 0.300 . 1 . . . . . 20 ALA CB . 11501 1 150 . 1 1 20 20 ALA N N 15 123.050 0.300 . 1 . . . . . 20 ALA N . 11501 1 151 . 1 1 21 21 ASP H H 1 8.420 0.030 . 1 . . . . . 21 ASP H . 11501 1 152 . 1 1 21 21 ASP HA H 1 4.420 0.030 . 1 . . . . . 21 ASP HA . 11501 1 153 . 1 1 21 21 ASP HB2 H 1 2.843 0.030 . 2 . . . . . 21 ASP HB2 . 11501 1 154 . 1 1 21 21 ASP HB3 H 1 2.720 0.030 . 2 . . . . . 21 ASP HB3 . 11501 1 155 . 1 1 21 21 ASP C C 13 178.325 0.300 . 1 . . . . . 21 ASP C . 11501 1 156 . 1 1 21 21 ASP CA C 13 57.123 0.300 . 1 . . . . . 21 ASP CA . 11501 1 157 . 1 1 21 21 ASP CB C 13 40.272 0.300 . 1 . . . . . 21 ASP CB . 11501 1 158 . 1 1 21 21 ASP N N 15 120.188 0.300 . 1 . . . . . 21 ASP N . 11501 1 159 . 1 1 22 22 TYR H H 1 8.093 0.030 . 1 . . . . . 22 TYR H . 11501 1 160 . 1 1 22 22 TYR HA H 1 4.461 0.030 . 1 . . . . . 22 TYR HA . 11501 1 161 . 1 1 22 22 TYR HB2 H 1 3.318 0.030 . 2 . . . . . 22 TYR HB2 . 11501 1 162 . 1 1 22 22 TYR HB3 H 1 3.193 0.030 . 2 . . . . . 22 TYR HB3 . 11501 1 163 . 1 1 22 22 TYR HD1 H 1 7.240 0.030 . 3 . . . . . 22 TYR HD1 . 11501 1 164 . 1 1 22 22 TYR HD2 H 1 7.240 0.030 . 3 . . . . . 22 TYR HD2 . 11501 1 165 . 1 1 22 22 TYR HE1 H 1 6.870 0.030 . 3 . . . . . 22 TYR HE1 . 11501 1 166 . 1 1 22 22 TYR HE2 H 1 6.870 0.030 . 3 . . . . . 22 TYR HE2 . 11501 1 167 . 1 1 22 22 TYR C C 13 178.553 0.300 . 1 . . . . . 22 TYR C . 11501 1 168 . 1 1 22 22 TYR CA C 13 60.903 0.300 . 1 . . . . . 22 TYR CA . 11501 1 169 . 1 1 22 22 TYR CB C 13 38.221 0.300 . 1 . . . . . 22 TYR CB . 11501 1 170 . 1 1 22 22 TYR CD1 C 13 133.309 0.300 . 3 . . . . . 22 TYR CD1 . 11501 1 171 . 1 1 22 22 TYR CD2 C 13 133.309 0.300 . 3 . . . . . 22 TYR CD2 . 11501 1 172 . 1 1 22 22 TYR CE1 C 13 118.324 0.300 . 3 . . . . . 22 TYR CE1 . 11501 1 173 . 1 1 22 22 TYR CE2 C 13 118.324 0.300 . 3 . . . . . 22 TYR CE2 . 11501 1 174 . 1 1 22 22 TYR N N 15 121.580 0.300 . 1 . . . . . 22 TYR N . 11501 1 175 . 1 1 23 23 ILE H H 1 8.576 0.030 . 1 . . . . . 23 ILE H . 11501 1 176 . 1 1 23 23 ILE HA H 1 3.694 0.030 . 1 . . . . . 23 ILE HA . 11501 1 177 . 1 1 23 23 ILE HB H 1 1.849 0.030 . 1 . . . . . 23 ILE HB . 11501 1 178 . 1 1 23 23 ILE HD11 H 1 0.973 0.030 . 1 . . . . . 23 ILE HD1 . 11501 1 179 . 1 1 23 23 ILE HD12 H 1 0.973 0.030 . 1 . . . . . 23 ILE HD1 . 11501 1 180 . 1 1 23 23 ILE HD13 H 1 0.973 0.030 . 1 . . . . . 23 ILE HD1 . 11501 1 181 . 1 1 23 23 ILE HG12 H 1 1.970 0.030 . 2 . . . . . 23 ILE HG12 . 11501 1 182 . 1 1 23 23 ILE HG13 H 1 1.357 0.030 . 2 . . . . . 23 ILE HG13 . 11501 1 183 . 1 1 23 23 ILE HG21 H 1 0.740 0.030 . 1 . . . . . 23 ILE HG2 . 11501 1 184 . 1 1 23 23 ILE HG22 H 1 0.740 0.030 . 1 . . . . . 23 ILE HG2 . 11501 1 185 . 1 1 23 23 ILE HG23 H 1 0.740 0.030 . 1 . . . . . 23 ILE HG2 . 11501 1 186 . 1 1 23 23 ILE C C 13 177.180 0.300 . 1 . . . . . 23 ILE C . 11501 1 187 . 1 1 23 23 ILE CA C 13 64.349 0.300 . 1 . . . . . 23 ILE CA . 11501 1 188 . 1 1 23 23 ILE CB C 13 38.475 0.300 . 1 . . . . . 23 ILE CB . 11501 1 189 . 1 1 23 23 ILE CD1 C 13 13.819 0.300 . 1 . . . . . 23 ILE CD1 . 11501 1 190 . 1 1 23 23 ILE CG1 C 13 29.954 0.300 . 1 . . . . . 23 ILE CG1 . 11501 1 191 . 1 1 23 23 ILE CG2 C 13 17.800 0.300 . 1 . . . . . 23 ILE CG2 . 11501 1 192 . 1 1 23 23 ILE N N 15 122.215 0.300 . 1 . . . . . 23 ILE N . 11501 1 193 . 1 1 24 24 SER H H 1 7.786 0.030 . 1 . . . . . 24 SER H . 11501 1 194 . 1 1 24 24 SER HA H 1 4.450 0.030 . 1 . . . . . 24 SER HA . 11501 1 195 . 1 1 24 24 SER HB2 H 1 4.111 0.030 . 2 . . . . . 24 SER HB2 . 11501 1 196 . 1 1 24 24 SER HB3 H 1 4.111 0.030 . 2 . . . . . 24 SER HB3 . 11501 1 197 . 1 1 24 24 SER C C 13 174.661 0.300 . 1 . . . . . 24 SER C . 11501 1 198 . 1 1 24 24 SER CA C 13 60.351 0.300 . 1 . . . . . 24 SER CA . 11501 1 199 . 1 1 24 24 SER CB C 13 63.555 0.300 . 1 . . . . . 24 SER CB . 11501 1 200 . 1 1 24 24 SER N N 15 113.180 0.300 . 1 . . . . . 24 SER N . 11501 1 201 . 1 1 25 25 THR H H 1 7.731 0.030 . 1 . . . . . 25 THR H . 11501 1 202 . 1 1 25 25 THR HA H 1 4.259 0.030 . 1 . . . . . 25 THR HA . 11501 1 203 . 1 1 25 25 THR HB H 1 4.176 0.030 . 1 . . . . . 25 THR HB . 11501 1 204 . 1 1 25 25 THR HG21 H 1 1.256 0.030 . . . . . . . 25 THR HG2 . 11501 1 205 . 1 1 25 25 THR HG22 H 1 1.256 0.030 . . . . . . . 25 THR HG2 . 11501 1 206 . 1 1 25 25 THR HG23 H 1 1.256 0.030 . . . . . . . 25 THR HG2 . 11501 1 207 . 1 1 25 25 THR C C 13 175.173 0.300 . 1 . . . . . 25 THR C . 11501 1 208 . 1 1 25 25 THR CA C 13 63.857 0.300 . 1 . . . . . 25 THR CA . 11501 1 209 . 1 1 25 25 THR CB C 13 70.450 0.300 . 1 . . . . . 25 THR CB . 11501 1 210 . 1 1 25 25 THR CG2 C 13 21.517 0.300 . 1 . . . . . 25 THR CG2 . 11501 1 211 . 1 1 25 25 THR N N 15 112.361 0.300 . 1 . . . . . 25 THR N . 11501 1 212 . 1 1 26 26 TYR H H 1 7.599 0.030 . 1 . . . . . 26 TYR H . 11501 1 213 . 1 1 26 26 TYR HA H 1 4.999 0.030 . 1 . . . . . 26 TYR HA . 11501 1 214 . 1 1 26 26 TYR HB2 H 1 3.175 0.030 . 2 . . . . . 26 TYR HB2 . 11501 1 215 . 1 1 26 26 TYR HB3 H 1 2.735 0.030 . 2 . . . . . 26 TYR HB3 . 11501 1 216 . 1 1 26 26 TYR HD1 H 1 6.820 0.030 . 3 . . . . . 26 TYR HD1 . 11501 1 217 . 1 1 26 26 TYR HD2 H 1 6.820 0.030 . 3 . . . . . 26 TYR HD2 . 11501 1 218 . 1 1 26 26 TYR HE1 H 1 6.573 0.030 . 3 . . . . . 26 TYR HE1 . 11501 1 219 . 1 1 26 26 TYR HE2 H 1 6.573 0.030 . 3 . . . . . 26 TYR HE2 . 11501 1 220 . 1 1 26 26 TYR C C 13 174.169 0.300 . 1 . . . . . 26 TYR C . 11501 1 221 . 1 1 26 26 TYR CA C 13 57.494 0.300 . 1 . . . . . 26 TYR CA . 11501 1 222 . 1 1 26 26 TYR CB C 13 40.544 0.300 . 1 . . . . . 26 TYR CB . 11501 1 223 . 1 1 26 26 TYR CD1 C 13 133.915 0.300 . 3 . . . . . 26 TYR CD1 . 11501 1 224 . 1 1 26 26 TYR CD2 C 13 133.915 0.300 . 3 . . . . . 26 TYR CD2 . 11501 1 225 . 1 1 26 26 TYR CE1 C 13 118.329 0.300 . 3 . . . . . 26 TYR CE1 . 11501 1 226 . 1 1 26 26 TYR CE2 C 13 118.329 0.300 . 3 . . . . . 26 TYR CE2 . 11501 1 227 . 1 1 26 26 TYR N N 15 117.269 0.300 . 1 . . . . . 26 TYR N . 11501 1 228 . 1 1 27 27 VAL H H 1 7.920 0.030 . 1 . . . . . 27 VAL H . 11501 1 229 . 1 1 27 27 VAL HA H 1 4.680 0.030 . 1 . . . . . 27 VAL HA . 11501 1 230 . 1 1 27 27 VAL HB H 1 1.750 0.030 . 1 . . . . . 27 VAL HB . 11501 1 231 . 1 1 27 27 VAL HG11 H 1 0.551 0.030 . 2 . . . . . 27 VAL HG1 . 11501 1 232 . 1 1 27 27 VAL HG12 H 1 0.551 0.030 . 2 . . . . . 27 VAL HG1 . 11501 1 233 . 1 1 27 27 VAL HG13 H 1 0.551 0.030 . 2 . . . . . 27 VAL HG1 . 11501 1 234 . 1 1 27 27 VAL HG21 H 1 0.564 0.030 . 2 . . . . . 27 VAL HG2 . 11501 1 235 . 1 1 27 27 VAL HG22 H 1 0.564 0.030 . 2 . . . . . 27 VAL HG2 . 11501 1 236 . 1 1 27 27 VAL HG23 H 1 0.564 0.030 . 2 . . . . . 27 VAL HG2 . 11501 1 237 . 1 1 27 27 VAL C C 13 172.364 0.300 . 1 . . . . . 27 VAL C . 11501 1 238 . 1 1 27 27 VAL CA C 13 60.725 0.300 . 1 . . . . . 27 VAL CA . 11501 1 239 . 1 1 27 27 VAL CB C 13 34.774 0.300 . 1 . . . . . 27 VAL CB . 11501 1 240 . 1 1 27 27 VAL CG1 C 13 22.536 0.300 . 2 . . . . . 27 VAL CG1 . 11501 1 241 . 1 1 27 27 VAL CG2 C 13 20.391 0.300 . 2 . . . . . 27 VAL CG2 . 11501 1 242 . 1 1 27 27 VAL N N 15 123.171 0.300 . 1 . . . . . 27 VAL N . 11501 1 243 . 1 1 28 28 GLU H H 1 8.933 0.030 . 1 . . . . . 28 GLU H . 11501 1 244 . 1 1 28 28 GLU HA H 1 4.664 0.030 . 1 . . . . . 28 GLU HA . 11501 1 245 . 1 1 28 28 GLU HB2 H 1 1.945 0.030 . 2 . . . . . 28 GLU HB2 . 11501 1 246 . 1 1 28 28 GLU HB3 H 1 1.770 0.030 . 2 . . . . . 28 GLU HB3 . 11501 1 247 . 1 1 28 28 GLU HG2 H 1 2.287 0.030 . 2 . . . . . 28 GLU HG2 . 11501 1 248 . 1 1 28 28 GLU HG3 H 1 2.001 0.030 . 2 . . . . . 28 GLU HG3 . 11501 1 249 . 1 1 28 28 GLU C C 13 174.618 0.300 . 1 . . . . . 28 GLU C . 11501 1 250 . 1 1 28 28 GLU CA C 13 55.034 0.300 . 1 . . . . . 28 GLU CA . 11501 1 251 . 1 1 28 28 GLU CB C 13 33.872 0.300 . 1 . . . . . 28 GLU CB . 11501 1 252 . 1 1 28 28 GLU CG C 13 37.430 0.300 . 1 . . . . . 28 GLU CG . 11501 1 253 . 1 1 28 28 GLU N N 15 128.265 0.300 . 1 . . . . . 28 GLU N . 11501 1 254 . 1 1 29 29 TRP H H 1 9.439 0.030 . 1 . . . . . 29 TRP H . 11501 1 255 . 1 1 29 29 TRP HA H 1 5.265 0.030 . 1 . . . . . 29 TRP HA . 11501 1 256 . 1 1 29 29 TRP HB2 H 1 3.340 0.030 . 2 . . . . . 29 TRP HB2 . 11501 1 257 . 1 1 29 29 TRP HB3 H 1 3.179 0.030 . 2 . . . . . 29 TRP HB3 . 11501 1 258 . 1 1 29 29 TRP HD1 H 1 7.290 0.030 . 1 . . . . . 29 TRP HD1 . 11501 1 259 . 1 1 29 29 TRP HE1 H 1 10.648 0.030 . 1 . . . . . 29 TRP HE1 . 11501 1 260 . 1 1 29 29 TRP HE3 H 1 7.168 0.030 . 1 . . . . . 29 TRP HE3 . 11501 1 261 . 1 1 29 29 TRP HH2 H 1 6.699 0.030 . 1 . . . . . 29 TRP HH2 . 11501 1 262 . 1 1 29 29 TRP HZ2 H 1 6.888 0.030 . 1 . . . . . 29 TRP HZ2 . 11501 1 263 . 1 1 29 29 TRP HZ3 H 1 6.901 0.030 . 1 . . . . . 29 TRP HZ3 . 11501 1 264 . 1 1 29 29 TRP C C 13 177.594 0.300 . 1 . . . . . 29 TRP C . 11501 1 265 . 1 1 29 29 TRP CA C 13 58.154 0.300 . 1 . . . . . 29 TRP CA . 11501 1 266 . 1 1 29 29 TRP CB C 13 29.745 0.300 . 1 . . . . . 29 TRP CB . 11501 1 267 . 1 1 29 29 TRP CD1 C 13 128.384 0.300 . 1 . . . . . 29 TRP CD1 . 11501 1 268 . 1 1 29 29 TRP CE3 C 13 119.238 0.300 . 1 . . . . . 29 TRP CE3 . 11501 1 269 . 1 1 29 29 TRP CH2 C 13 120.805 0.300 . 1 . . . . . 29 TRP CH2 . 11501 1 270 . 1 1 29 29 TRP CZ2 C 13 114.299 0.300 . 1 . . . . . 29 TRP CZ2 . 11501 1 271 . 1 1 29 29 TRP CZ3 C 13 123.290 0.300 . 1 . . . . . 29 TRP CZ3 . 11501 1 272 . 1 1 29 29 TRP N N 15 127.349 0.300 . 1 . . . . . 29 TRP N . 11501 1 273 . 1 1 29 29 TRP NE1 N 15 129.705 0.300 . 1 . . . . . 29 TRP NE1 . 11501 1 274 . 1 1 30 30 GLN H H 1 9.549 0.030 . 1 . . . . . 30 GLN H . 11501 1 275 . 1 1 30 30 GLN HA H 1 5.161 0.030 . 1 . . . . . 30 GLN HA . 11501 1 276 . 1 1 30 30 GLN HB2 H 1 1.810 0.030 . 2 . . . . . 30 GLN HB2 . 11501 1 277 . 1 1 30 30 GLN HB3 H 1 1.731 0.030 . 2 . . . . . 30 GLN HB3 . 11501 1 278 . 1 1 30 30 GLN HE21 H 1 7.405 0.030 . 2 . . . . . 30 GLN HE21 . 11501 1 279 . 1 1 30 30 GLN HE22 H 1 6.271 0.030 . 2 . . . . . 30 GLN HE22 . 11501 1 280 . 1 1 30 30 GLN HG2 H 1 2.212 0.030 . 2 . . . . . 30 GLN HG2 . 11501 1 281 . 1 1 30 30 GLN HG3 H 1 2.177 0.030 . 2 . . . . . 30 GLN HG3 . 11501 1 282 . 1 1 30 30 GLN C C 13 174.697 0.300 . 1 . . . . . 30 GLN C . 11501 1 283 . 1 1 30 30 GLN CA C 13 53.851 0.300 . 1 . . . . . 30 GLN CA . 11501 1 284 . 1 1 30 30 GLN CB C 13 33.528 0.300 . 1 . . . . . 30 GLN CB . 11501 1 285 . 1 1 30 30 GLN CG C 13 33.155 0.300 . 1 . . . . . 30 GLN CG . 11501 1 286 . 1 1 30 30 GLN N N 15 121.847 0.300 . 1 . . . . . 30 GLN N . 11501 1 287 . 1 1 30 30 GLN NE2 N 15 110.709 0.300 . 1 . . . . . 30 GLN NE2 . 11501 1 288 . 1 1 31 31 TYR H H 1 8.593 0.030 . 1 . . . . . 31 TYR H . 11501 1 289 . 1 1 31 31 TYR HA H 1 5.678 0.030 . 1 . . . . . 31 TYR HA . 11501 1 290 . 1 1 31 31 TYR HB2 H 1 2.550 0.030 . 2 . . . . . 31 TYR HB2 . 11501 1 291 . 1 1 31 31 TYR HB3 H 1 2.419 0.030 . 2 . . . . . 31 TYR HB3 . 11501 1 292 . 1 1 31 31 TYR HD1 H 1 5.329 0.030 . 3 . . . . . 31 TYR HD1 . 11501 1 293 . 1 1 31 31 TYR HD2 H 1 5.329 0.030 . 3 . . . . . 31 TYR HD2 . 11501 1 294 . 1 1 31 31 TYR HE1 H 1 5.823 0.030 . 3 . . . . . 31 TYR HE1 . 11501 1 295 . 1 1 31 31 TYR HE2 H 1 5.823 0.030 . 3 . . . . . 31 TYR HE2 . 11501 1 296 . 1 1 31 31 TYR C C 13 173.359 0.300 . 1 . . . . . 31 TYR C . 11501 1 297 . 1 1 31 31 TYR CA C 13 55.014 0.300 . 1 . . . . . 31 TYR CA . 11501 1 298 . 1 1 31 31 TYR CB C 13 40.426 0.300 . 1 . . . . . 31 TYR CB . 11501 1 299 . 1 1 31 31 TYR CD1 C 13 132.934 0.300 . 3 . . . . . 31 TYR CD1 . 11501 1 300 . 1 1 31 31 TYR CD2 C 13 132.934 0.300 . 3 . . . . . 31 TYR CD2 . 11501 1 301 . 1 1 31 31 TYR CE1 C 13 116.947 0.300 . 3 . . . . . 31 TYR CE1 . 11501 1 302 . 1 1 31 31 TYR CE2 C 13 116.947 0.300 . 3 . . . . . 31 TYR CE2 . 11501 1 303 . 1 1 31 31 TYR N N 15 116.108 0.300 . 1 . . . . . 31 TYR N . 11501 1 304 . 1 1 32 32 ILE H H 1 8.687 0.030 . 1 . . . . . 32 ILE H . 11501 1 305 . 1 1 32 32 ILE HA H 1 4.569 0.030 . 1 . . . . . 32 ILE HA . 11501 1 306 . 1 1 32 32 ILE HB H 1 1.742 0.030 . 1 . . . . . 32 ILE HB . 11501 1 307 . 1 1 32 32 ILE HD11 H 1 0.658 0.030 . 1 . . . . . 32 ILE HD1 . 11501 1 308 . 1 1 32 32 ILE HD12 H 1 0.658 0.030 . 1 . . . . . 32 ILE HD1 . 11501 1 309 . 1 1 32 32 ILE HD13 H 1 0.658 0.030 . 1 . . . . . 32 ILE HD1 . 11501 1 310 . 1 1 32 32 ILE HG12 H 1 1.225 0.030 . 2 . . . . . 32 ILE HG12 . 11501 1 311 . 1 1 32 32 ILE HG13 H 1 0.984 0.030 . 2 . . . . . 32 ILE HG13 . 11501 1 312 . 1 1 32 32 ILE HG21 H 1 0.722 0.030 . 1 . . . . . 32 ILE HG2 . 11501 1 313 . 1 1 32 32 ILE HG22 H 1 0.722 0.030 . 1 . . . . . 32 ILE HG2 . 11501 1 314 . 1 1 32 32 ILE HG23 H 1 0.722 0.030 . 1 . . . . . 32 ILE HG2 . 11501 1 315 . 1 1 32 32 ILE C C 13 175.287 0.300 . 1 . . . . . 32 ILE C . 11501 1 316 . 1 1 32 32 ILE CA C 13 60.832 0.300 . 1 . . . . . 32 ILE CA . 11501 1 317 . 1 1 32 32 ILE CB C 13 40.052 0.300 . 1 . . . . . 32 ILE CB . 11501 1 318 . 1 1 32 32 ILE CD1 C 13 13.684 0.300 . 1 . . . . . 32 ILE CD1 . 11501 1 319 . 1 1 32 32 ILE CG1 C 13 27.921 0.300 . 1 . . . . . 32 ILE CG1 . 11501 1 320 . 1 1 32 32 ILE CG2 C 13 17.893 0.300 . 1 . . . . . 32 ILE CG2 . 11501 1 321 . 1 1 32 32 ILE N N 15 121.294 0.300 . 1 . . . . . 32 ILE N . 11501 1 322 . 1 1 33 33 ASP H H 1 8.434 0.030 . 1 . . . . . 33 ASP H . 11501 1 323 . 1 1 33 33 ASP HA H 1 5.025 0.030 . 1 . . . . . 33 ASP HA . 11501 1 324 . 1 1 33 33 ASP HB2 H 1 2.689 0.030 . 2 . . . . . 33 ASP HB2 . 11501 1 325 . 1 1 33 33 ASP HB3 H 1 2.373 0.030 . 2 . . . . . 33 ASP HB3 . 11501 1 326 . 1 1 33 33 ASP C C 13 176.062 0.300 . 1 . . . . . 33 ASP C . 11501 1 327 . 1 1 33 33 ASP CA C 13 52.766 0.300 . 1 . . . . . 33 ASP CA . 11501 1 328 . 1 1 33 33 ASP CB C 13 43.151 0.300 . 1 . . . . . 33 ASP CB . 11501 1 329 . 1 1 33 33 ASP N N 15 127.340 0.300 . 1 . . . . . 33 ASP N . 11501 1 330 . 1 1 34 34 LYS H H 1 8.933 0.030 . 1 . . . . . 34 LYS H . 11501 1 331 . 1 1 34 34 LYS HA H 1 3.840 0.030 . 1 . . . . . 34 LYS HA . 11501 1 332 . 1 1 34 34 LYS HB2 H 1 2.024 0.030 . 2 . . . . . 34 LYS HB2 . 11501 1 333 . 1 1 34 34 LYS HB3 H 1 1.832 0.030 . 2 . . . . . 34 LYS HB3 . 11501 1 334 . 1 1 34 34 LYS HD2 H 1 1.782 0.030 . 2 . . . . . 34 LYS HD2 . 11501 1 335 . 1 1 34 34 LYS HD3 H 1 1.695 0.030 . 2 . . . . . 34 LYS HD3 . 11501 1 336 . 1 1 34 34 LYS HE2 H 1 3.061 0.030 . 2 . . . . . 34 LYS HE2 . 11501 1 337 . 1 1 34 34 LYS HE3 H 1 3.061 0.030 . 2 . . . . . 34 LYS HE3 . 11501 1 338 . 1 1 34 34 LYS HG2 H 1 1.590 0.030 . 2 . . . . . 34 LYS HG2 . 11501 1 339 . 1 1 34 34 LYS HG3 H 1 1.443 0.030 . 2 . . . . . 34 LYS HG3 . 11501 1 340 . 1 1 34 34 LYS C C 13 175.534 0.300 . 1 . . . . . 34 LYS C . 11501 1 341 . 1 1 34 34 LYS CA C 13 58.539 0.300 . 1 . . . . . 34 LYS CA . 11501 1 342 . 1 1 34 34 LYS CB C 13 29.903 0.300 . 1 . . . . . 34 LYS CB . 11501 1 343 . 1 1 34 34 LYS CD C 13 29.207 0.300 . 1 . . . . . 34 LYS CD . 11501 1 344 . 1 1 34 34 LYS CE C 13 42.068 0.300 . 1 . . . . . 34 LYS CE . 11501 1 345 . 1 1 34 34 LYS CG C 13 24.722 0.300 . 1 . . . . . 34 LYS CG . 11501 1 346 . 1 1 34 34 LYS N N 15 122.888 0.300 . 1 . . . . . 34 LYS N . 11501 1 347 . 1 1 35 35 ASN H H 1 8.506 0.030 . 1 . . . . . 35 ASN H . 11501 1 348 . 1 1 35 35 ASN HA H 1 4.407 0.030 . 1 . . . . . 35 ASN HA . 11501 1 349 . 1 1 35 35 ASN HB2 H 1 2.938 0.030 . 2 . . . . . 35 ASN HB2 . 11501 1 350 . 1 1 35 35 ASN HB3 H 1 2.938 0.030 . 2 . . . . . 35 ASN HB3 . 11501 1 351 . 1 1 35 35 ASN HD21 H 1 6.902 0.030 . 2 . . . . . 35 ASN HD21 . 11501 1 352 . 1 1 35 35 ASN HD22 H 1 7.568 0.030 . 2 . . . . . 35 ASN HD22 . 11501 1 353 . 1 1 35 35 ASN C C 13 174.249 0.300 . 1 . . . . . 35 ASN C . 11501 1 354 . 1 1 35 35 ASN CA C 13 54.355 0.300 . 1 . . . . . 35 ASN CA . 11501 1 355 . 1 1 35 35 ASN CB C 13 38.626 0.300 . 1 . . . . . 35 ASN CB . 11501 1 356 . 1 1 35 35 ASN N N 15 113.198 0.300 . 1 . . . . . 35 ASN N . 11501 1 357 . 1 1 35 35 ASN ND2 N 15 113.204 0.300 . 1 . . . . . 35 ASN ND2 . 11501 1 358 . 1 1 36 36 ILE H H 1 8.051 0.030 . 1 . . . . . 36 ILE H . 11501 1 359 . 1 1 36 36 ILE HA H 1 4.344 0.030 . 1 . . . . . 36 ILE HA . 11501 1 360 . 1 1 36 36 ILE HB H 1 1.969 0.030 . 1 . . . . . 36 ILE HB . 11501 1 361 . 1 1 36 36 ILE HD11 H 1 0.821 0.030 . 1 . . . . . 36 ILE HD1 . 11501 1 362 . 1 1 36 36 ILE HD12 H 1 0.821 0.030 . 1 . . . . . 36 ILE HD1 . 11501 1 363 . 1 1 36 36 ILE HD13 H 1 0.821 0.030 . 1 . . . . . 36 ILE HD1 . 11501 1 364 . 1 1 36 36 ILE HG12 H 1 1.491 0.030 . 2 . . . . . 36 ILE HG12 . 11501 1 365 . 1 1 36 36 ILE HG13 H 1 1.188 0.030 . 2 . . . . . 36 ILE HG13 . 11501 1 366 . 1 1 36 36 ILE HG21 H 1 0.806 0.030 . 1 . . . . . 36 ILE HG2 . 11501 1 367 . 1 1 36 36 ILE HG22 H 1 0.806 0.030 . 1 . . . . . 36 ILE HG2 . 11501 1 368 . 1 1 36 36 ILE HG23 H 1 0.806 0.030 . 1 . . . . . 36 ILE HG2 . 11501 1 369 . 1 1 36 36 ILE C C 13 175.260 0.300 . 1 . . . . . 36 ILE C . 11501 1 370 . 1 1 36 36 ILE CA C 13 60.119 0.300 . 1 . . . . . 36 ILE CA . 11501 1 371 . 1 1 36 36 ILE CB C 13 39.543 0.300 . 1 . . . . . 36 ILE CB . 11501 1 372 . 1 1 36 36 ILE CD1 C 13 12.317 0.300 . 1 . . . . . 36 ILE CD1 . 11501 1 373 . 1 1 36 36 ILE CG1 C 13 26.983 0.300 . 1 . . . . . 36 ILE CG1 . 11501 1 374 . 1 1 36 36 ILE CG2 C 13 17.329 0.300 . 1 . . . . . 36 ILE CG2 . 11501 1 375 . 1 1 36 36 ILE N N 15 121.825 0.300 . 1 . . . . . 36 ILE N . 11501 1 376 . 1 1 37 37 THR H H 1 8.437 0.030 . 1 . . . . . 37 THR H . 11501 1 377 . 1 1 37 37 THR HA H 1 4.372 0.030 . 1 . . . . . 37 THR HA . 11501 1 378 . 1 1 37 37 THR HB H 1 3.760 0.030 . 1 . . . . . 37 THR HB . 11501 1 379 . 1 1 37 37 THR HG21 H 1 0.835 0.030 . . . . . . . 37 THR HG2 . 11501 1 380 . 1 1 37 37 THR HG22 H 1 0.835 0.030 . . . . . . . 37 THR HG2 . 11501 1 381 . 1 1 37 37 THR HG23 H 1 0.835 0.030 . . . . . . . 37 THR HG2 . 11501 1 382 . 1 1 37 37 THR C C 13 173.561 0.300 . 1 . . . . . 37 THR C . 11501 1 383 . 1 1 37 37 THR CA C 13 62.250 0.300 . 1 . . . . . 37 THR CA . 11501 1 384 . 1 1 37 37 THR CB C 13 69.566 0.300 . 1 . . . . . 37 THR CB . 11501 1 385 . 1 1 37 37 THR CG2 C 13 21.680 0.300 . 1 . . . . . 37 THR CG2 . 11501 1 386 . 1 1 37 37 THR N N 15 123.499 0.300 . 1 . . . . . 37 THR N . 11501 1 387 . 1 1 38 38 GLN H H 1 8.429 0.030 . 1 . . . . . 38 GLN H . 11501 1 388 . 1 1 38 38 GLN HA H 1 4.405 0.030 . 1 . . . . . 38 GLN HA . 11501 1 389 . 1 1 38 38 GLN HB2 H 1 1.140 0.030 . 2 . . . . . 38 GLN HB2 . 11501 1 390 . 1 1 38 38 GLN HB3 H 1 0.540 0.030 . 2 . . . . . 38 GLN HB3 . 11501 1 391 . 1 1 38 38 GLN HE21 H 1 7.240 0.030 . 2 . . . . . 38 GLN HE21 . 11501 1 392 . 1 1 38 38 GLN HE22 H 1 6.816 0.030 . 2 . . . . . 38 GLN HE22 . 11501 1 393 . 1 1 38 38 GLN HG2 H 1 1.899 0.030 . 2 . . . . . 38 GLN HG2 . 11501 1 394 . 1 1 38 38 GLN HG3 H 1 1.899 0.030 . 2 . . . . . 38 GLN HG3 . 11501 1 395 . 1 1 38 38 GLN C C 13 173.948 0.300 . 1 . . . . . 38 GLN C . 11501 1 396 . 1 1 38 38 GLN CA C 13 53.344 0.300 . 1 . . . . . 38 GLN CA . 11501 1 397 . 1 1 38 38 GLN CB C 13 31.366 0.300 . 1 . . . . . 38 GLN CB . 11501 1 398 . 1 1 38 38 GLN CG C 13 33.172 0.300 . 1 . . . . . 38 GLN CG . 11501 1 399 . 1 1 38 38 GLN N N 15 125.215 0.300 . 1 . . . . . 38 GLN N . 11501 1 400 . 1 1 38 38 GLN NE2 N 15 112.607 0.300 . 1 . . . . . 38 GLN NE2 . 11501 1 401 . 1 1 39 39 CYS H H 1 8.525 0.030 . 1 . . . . . 39 CYS H . 11501 1 402 . 1 1 39 39 CYS HA H 1 4.664 0.030 . 1 . . . . . 39 CYS HA . 11501 1 403 . 1 1 39 39 CYS HB2 H 1 3.084 0.030 . 2 . . . . . 39 CYS HB2 . 11501 1 404 . 1 1 39 39 CYS HB3 H 1 2.935 0.030 . 2 . . . . . 39 CYS HB3 . 11501 1 405 . 1 1 39 39 CYS C C 13 175.957 0.300 . 1 . . . . . 39 CYS C . 11501 1 406 . 1 1 39 39 CYS CA C 13 58.126 0.300 . 1 . . . . . 39 CYS CA . 11501 1 407 . 1 1 39 39 CYS CB C 13 28.344 0.300 . 1 . . . . . 39 CYS CB . 11501 1 408 . 1 1 39 39 CYS N N 15 119.326 0.300 . 1 . . . . . 39 CYS N . 11501 1 409 . 1 1 40 40 PHE H H 1 8.119 0.030 . 1 . . . . . 40 PHE H . 11501 1 410 . 1 1 40 40 PHE HA H 1 4.711 0.030 . 1 . . . . . 40 PHE HA . 11501 1 411 . 1 1 40 40 PHE HB2 H 1 3.181 0.030 . 2 . . . . . 40 PHE HB2 . 11501 1 412 . 1 1 40 40 PHE HB3 H 1 2.705 0.030 . 2 . . . . . 40 PHE HB3 . 11501 1 413 . 1 1 40 40 PHE HD1 H 1 7.341 0.030 . 3 . . . . . 40 PHE HD1 . 11501 1 414 . 1 1 40 40 PHE HD2 H 1 7.341 0.030 . 3 . . . . . 40 PHE HD2 . 11501 1 415 . 1 1 40 40 PHE HE1 H 1 6.969 0.030 . 3 . . . . . 40 PHE HE1 . 11501 1 416 . 1 1 40 40 PHE HE2 H 1 6.969 0.030 . 3 . . . . . 40 PHE HE2 . 11501 1 417 . 1 1 40 40 PHE HZ H 1 6.640 0.030 . 1 . . . . . 40 PHE HZ . 11501 1 418 . 1 1 40 40 PHE C C 13 176.308 0.300 . 1 . . . . . 40 PHE C . 11501 1 419 . 1 1 40 40 PHE CA C 13 59.929 0.300 . 1 . . . . . 40 PHE CA . 11501 1 420 . 1 1 40 40 PHE CB C 13 40.365 0.300 . 1 . . . . . 40 PHE CB . 11501 1 421 . 1 1 40 40 PHE CD1 C 13 132.214 0.300 . 3 . . . . . 40 PHE CD1 . 11501 1 422 . 1 1 40 40 PHE CD2 C 13 132.214 0.300 . 3 . . . . . 40 PHE CD2 . 11501 1 423 . 1 1 40 40 PHE CE1 C 13 131.226 0.300 . 3 . . . . . 40 PHE CE1 . 11501 1 424 . 1 1 40 40 PHE CE2 C 13 131.226 0.300 . 3 . . . . . 40 PHE CE2 . 11501 1 425 . 1 1 40 40 PHE CZ C 13 128.592 0.300 . 1 . . . . . 40 PHE CZ . 11501 1 426 . 1 1 40 40 PHE N N 15 121.483 0.300 . 1 . . . . . 40 PHE N . 11501 1 427 . 1 1 41 41 ASP H H 1 8.889 0.030 . 1 . . . . . 41 ASP H . 11501 1 428 . 1 1 41 41 ASP HA H 1 4.608 0.030 . 1 . . . . . 41 ASP HA . 11501 1 429 . 1 1 41 41 ASP HB2 H 1 3.177 0.030 . 2 . . . . . 41 ASP HB2 . 11501 1 430 . 1 1 41 41 ASP HB3 H 1 2.891 0.030 . 2 . . . . . 41 ASP HB3 . 11501 1 431 . 1 1 41 41 ASP C C 13 175.384 0.300 . 1 . . . . . 41 ASP C . 11501 1 432 . 1 1 41 41 ASP CA C 13 53.730 0.300 . 1 . . . . . 41 ASP CA . 11501 1 433 . 1 1 41 41 ASP CB C 13 41.194 0.300 . 1 . . . . . 41 ASP CB . 11501 1 434 . 1 1 41 41 ASP N N 15 119.793 0.300 . 1 . . . . . 41 ASP N . 11501 1 435 . 1 1 42 42 LYS H H 1 8.697 0.030 . 1 . . . . . 42 LYS H . 11501 1 436 . 1 1 42 42 LYS HA H 1 4.170 0.030 . 1 . . . . . 42 LYS HA . 11501 1 437 . 1 1 42 42 LYS HB2 H 1 1.978 0.030 . 2 . . . . . 42 LYS HB2 . 11501 1 438 . 1 1 42 42 LYS HB3 H 1 1.853 0.030 . 2 . . . . . 42 LYS HB3 . 11501 1 439 . 1 1 42 42 LYS HD2 H 1 1.749 0.030 . 2 . . . . . 42 LYS HD2 . 11501 1 440 . 1 1 42 42 LYS HD3 H 1 1.749 0.030 . 2 . . . . . 42 LYS HD3 . 11501 1 441 . 1 1 42 42 LYS HE2 H 1 3.026 0.030 . 2 . . . . . 42 LYS HE2 . 11501 1 442 . 1 1 42 42 LYS HE3 H 1 3.026 0.030 . 2 . . . . . 42 LYS HE3 . 11501 1 443 . 1 1 42 42 LYS HG2 H 1 1.590 0.030 . 2 . . . . . 42 LYS HG2 . 11501 1 444 . 1 1 42 42 LYS HG3 H 1 1.563 0.030 . 2 . . . . . 42 LYS HG3 . 11501 1 445 . 1 1 42 42 LYS C C 13 179.733 0.300 . 1 . . . . . 42 LYS C . 11501 1 446 . 1 1 42 42 LYS CA C 13 60.328 0.300 . 1 . . . . . 42 LYS CA . 11501 1 447 . 1 1 42 42 LYS CB C 13 32.680 0.300 . 1 . . . . . 42 LYS CB . 11501 1 448 . 1 1 42 42 LYS CD C 13 29.691 0.300 . 1 . . . . . 42 LYS CD . 11501 1 449 . 1 1 42 42 LYS CE C 13 42.068 0.300 . 1 . . . . . 42 LYS CE . 11501 1 450 . 1 1 42 42 LYS CG C 13 25.290 0.300 . 1 . . . . . 42 LYS CG . 11501 1 451 . 1 1 42 42 LYS N N 15 119.059 0.300 . 1 . . . . . 42 LYS N . 11501 1 452 . 1 1 43 43 MET H H 1 8.494 0.030 . 1 . . . . . 43 MET H . 11501 1 453 . 1 1 43 43 MET HA H 1 4.498 0.030 . 1 . . . . . 43 MET HA . 11501 1 454 . 1 1 43 43 MET HB2 H 1 2.255 0.030 . 2 . . . . . 43 MET HB2 . 11501 1 455 . 1 1 43 43 MET HB3 H 1 2.069 0.030 . 2 . . . . . 43 MET HB3 . 11501 1 456 . 1 1 43 43 MET HE1 H 1 2.071 0.030 . . . . . . . 43 MET HE . 11501 1 457 . 1 1 43 43 MET HE2 H 1 2.071 0.030 . . . . . . . 43 MET HE . 11501 1 458 . 1 1 43 43 MET HE3 H 1 2.071 0.030 . . . . . . . 43 MET HE . 11501 1 459 . 1 1 43 43 MET HG2 H 1 2.783 0.030 . 2 . . . . . 43 MET HG2 . 11501 1 460 . 1 1 43 43 MET HG3 H 1 2.660 0.030 . 2 . . . . . 43 MET HG3 . 11501 1 461 . 1 1 43 43 MET C C 13 179.241 0.300 . 1 . . . . . 43 MET C . 11501 1 462 . 1 1 43 43 MET CA C 13 57.512 0.300 . 1 . . . . . 43 MET CA . 11501 1 463 . 1 1 43 43 MET CB C 13 30.225 0.300 . 1 . . . . . 43 MET CB . 11501 1 464 . 1 1 43 43 MET CE C 13 16.733 0.300 . 1 . . . . . 43 MET CE . 11501 1 465 . 1 1 43 43 MET CG C 13 32.398 0.300 . 1 . . . . . 43 MET CG . 11501 1 466 . 1 1 43 43 MET N N 15 119.585 0.300 . 1 . . . . . 43 MET N . 11501 1 467 . 1 1 44 44 THR H H 1 8.602 0.030 . 1 . . . . . 44 THR H . 11501 1 468 . 1 1 44 44 THR HA H 1 3.688 0.030 . 1 . . . . . 44 THR HA . 11501 1 469 . 1 1 44 44 THR HB H 1 4.081 0.030 . 1 . . . . . 44 THR HB . 11501 1 470 . 1 1 44 44 THR HG21 H 1 0.810 0.030 . . . . . . . 44 THR HG2 . 11501 1 471 . 1 1 44 44 THR HG22 H 1 0.810 0.030 . . . . . . . 44 THR HG2 . 11501 1 472 . 1 1 44 44 THR HG23 H 1 0.810 0.030 . . . . . . . 44 THR HG2 . 11501 1 473 . 1 1 44 44 THR C C 13 175.208 0.300 . 1 . . . . . 44 THR C . 11501 1 474 . 1 1 44 44 THR CA C 13 67.220 0.300 . 1 . . . . . 44 THR CA . 11501 1 475 . 1 1 44 44 THR CB C 13 67.255 0.300 . 1 . . . . . 44 THR CB . 11501 1 476 . 1 1 44 44 THR CG2 C 13 23.458 0.300 . 1 . . . . . 44 THR CG2 . 11501 1 477 . 1 1 44 44 THR N N 15 121.460 0.300 . 1 . . . . . 44 THR N . 11501 1 478 . 1 1 45 45 ASN H H 1 8.998 0.030 . 1 . . . . . 45 ASN H . 11501 1 479 . 1 1 45 45 ASN HA H 1 4.020 0.030 . 1 . . . . . 45 ASN HA . 11501 1 480 . 1 1 45 45 ASN HB2 H 1 2.918 0.030 . 2 . . . . . 45 ASN HB2 . 11501 1 481 . 1 1 45 45 ASN HB3 H 1 2.918 0.030 . 2 . . . . . 45 ASN HB3 . 11501 1 482 . 1 1 45 45 ASN HD21 H 1 7.872 0.030 . 2 . . . . . 45 ASN HD21 . 11501 1 483 . 1 1 45 45 ASN HD22 H 1 6.621 0.030 . 2 . . . . . 45 ASN HD22 . 11501 1 484 . 1 1 45 45 ASN C C 13 175.578 0.300 . 1 . . . . . 45 ASN C . 11501 1 485 . 1 1 45 45 ASN CA C 13 57.694 0.300 . 1 . . . . . 45 ASN CA . 11501 1 486 . 1 1 45 45 ASN CB C 13 40.434 0.300 . 1 . . . . . 45 ASN CB . 11501 1 487 . 1 1 45 45 ASN N N 15 120.627 0.300 . 1 . . . . . 45 ASN N . 11501 1 488 . 1 1 45 45 ASN ND2 N 15 112.498 0.300 . 1 . . . . . 45 ASN ND2 . 11501 1 489 . 1 1 46 46 MET H H 1 7.350 0.030 . 1 . . . . . 46 MET H . 11501 1 490 . 1 1 46 46 MET HA H 1 4.085 0.030 . 1 . . . . . 46 MET HA . 11501 1 491 . 1 1 46 46 MET HB2 H 1 2.411 0.030 . 2 . . . . . 46 MET HB2 . 11501 1 492 . 1 1 46 46 MET HB3 H 1 2.147 0.030 . 2 . . . . . 46 MET HB3 . 11501 1 493 . 1 1 46 46 MET HE1 H 1 2.182 0.030 . . . . . . . 46 MET HE . 11501 1 494 . 1 1 46 46 MET HE2 H 1 2.182 0.030 . . . . . . . 46 MET HE . 11501 1 495 . 1 1 46 46 MET HE3 H 1 2.182 0.030 . . . . . . . 46 MET HE . 11501 1 496 . 1 1 46 46 MET HG2 H 1 2.577 0.030 . 2 . . . . . 46 MET HG2 . 11501 1 497 . 1 1 46 46 MET HG3 H 1 2.486 0.030 . 2 . . . . . 46 MET HG3 . 11501 1 498 . 1 1 46 46 MET C C 13 175.965 0.300 . 1 . . . . . 46 MET C . 11501 1 499 . 1 1 46 46 MET CA C 13 59.117 0.300 . 1 . . . . . 46 MET CA . 11501 1 500 . 1 1 46 46 MET CB C 13 32.054 0.300 . 1 . . . . . 46 MET CB . 11501 1 501 . 1 1 46 46 MET CE C 13 17.810 0.300 . 1 . . . . . 46 MET CE . 11501 1 502 . 1 1 46 46 MET CG C 13 31.921 0.300 . 1 . . . . . 46 MET CG . 11501 1 503 . 1 1 46 46 MET N N 15 114.959 0.300 . 1 . . . . . 46 MET N . 11501 1 504 . 1 1 47 47 LYS H H 1 7.709 0.030 . 1 . . . . . 47 LYS H . 11501 1 505 . 1 1 47 47 LYS HA H 1 3.812 0.030 . 1 . . . . . 47 LYS HA . 11501 1 506 . 1 1 47 47 LYS HB2 H 1 1.840 0.030 . 2 . . . . . 47 LYS HB2 . 11501 1 507 . 1 1 47 47 LYS HB3 H 1 1.840 0.030 . 2 . . . . . 47 LYS HB3 . 11501 1 508 . 1 1 47 47 LYS HD2 H 1 1.696 0.030 . 2 . . . . . 47 LYS HD2 . 11501 1 509 . 1 1 47 47 LYS HD3 H 1 1.614 0.030 . 2 . . . . . 47 LYS HD3 . 11501 1 510 . 1 1 47 47 LYS HE2 H 1 3.015 0.030 . 2 . . . . . 47 LYS HE2 . 11501 1 511 . 1 1 47 47 LYS HE3 H 1 2.945 0.030 . 2 . . . . . 47 LYS HE3 . 11501 1 512 . 1 1 47 47 LYS HG2 H 1 1.509 0.030 . 2 . . . . . 47 LYS HG2 . 11501 1 513 . 1 1 47 47 LYS HG3 H 1 1.300 0.030 . 2 . . . . . 47 LYS HG3 . 11501 1 514 . 1 1 47 47 LYS C C 13 179.981 0.300 . 1 . . . . . 47 LYS C . 11501 1 515 . 1 1 47 47 LYS CA C 13 60.041 0.300 . 1 . . . . . 47 LYS CA . 11501 1 516 . 1 1 47 47 LYS CB C 13 32.948 0.300 . 1 . . . . . 47 LYS CB . 11501 1 517 . 1 1 47 47 LYS CD C 13 29.964 0.300 . 1 . . . . . 47 LYS CD . 11501 1 518 . 1 1 47 47 LYS CE C 13 42.209 0.300 . 1 . . . . . 47 LYS CE . 11501 1 519 . 1 1 47 47 LYS CG C 13 25.372 0.300 . 1 . . . . . 47 LYS CG . 11501 1 520 . 1 1 47 47 LYS N N 15 119.908 0.300 . 1 . . . . . 47 LYS N . 11501 1 521 . 1 1 48 48 LEU H H 1 7.989 0.030 . 1 . . . . . 48 LEU H . 11501 1 522 . 1 1 48 48 LEU HA H 1 3.276 0.030 . 1 . . . . . 48 LEU HA . 11501 1 523 . 1 1 48 48 LEU HB2 H 1 0.451 0.030 . 2 . . . . . 48 LEU HB2 . 11501 1 524 . 1 1 48 48 LEU HB3 H 1 -1.077 0.030 . 2 . . . . . 48 LEU HB3 . 11501 1 525 . 1 1 48 48 LEU HD11 H 1 -0.428 0.030 . 2 . . . . . 48 LEU HD1 . 11501 1 526 . 1 1 48 48 LEU HD12 H 1 -0.428 0.030 . 2 . . . . . 48 LEU HD1 . 11501 1 527 . 1 1 48 48 LEU HD13 H 1 -0.428 0.030 . 2 . . . . . 48 LEU HD1 . 11501 1 528 . 1 1 48 48 LEU HD21 H 1 -0.064 0.030 . 2 . . . . . 48 LEU HD2 . 11501 1 529 . 1 1 48 48 LEU HD22 H 1 -0.064 0.030 . 2 . . . . . 48 LEU HD2 . 11501 1 530 . 1 1 48 48 LEU HD23 H 1 -0.064 0.030 . 2 . . . . . 48 LEU HD2 . 11501 1 531 . 1 1 48 48 LEU HG H 1 0.670 0.030 . 1 . . . . . 48 LEU HG . 11501 1 532 . 1 1 48 48 LEU C C 13 176.701 0.300 . 1 . . . . . 48 LEU C . 11501 1 533 . 1 1 48 48 LEU CA C 13 57.851 0.300 . 1 . . . . . 48 LEU CA . 11501 1 534 . 1 1 48 48 LEU CB C 13 39.135 0.300 . 1 . . . . . 48 LEU CB . 11501 1 535 . 1 1 48 48 LEU CD1 C 13 25.930 0.300 . 2 . . . . . 48 LEU CD1 . 11501 1 536 . 1 1 48 48 LEU CD2 C 13 22.936 0.300 . 2 . . . . . 48 LEU CD2 . 11501 1 537 . 1 1 48 48 LEU CG C 13 26.446 0.300 . 1 . . . . . 48 LEU CG . 11501 1 538 . 1 1 48 48 LEU N N 15 120.104 0.300 . 1 . . . . . 48 LEU N . 11501 1 539 . 1 1 49 49 GLU H H 1 7.711 0.030 . 1 . . . . . 49 GLU H . 11501 1 540 . 1 1 49 49 GLU HA H 1 4.901 0.030 . 1 . . . . . 49 GLU HA . 11501 1 541 . 1 1 49 49 GLU HB2 H 1 2.249 0.030 . 2 . . . . . 49 GLU HB2 . 11501 1 542 . 1 1 49 49 GLU HB3 H 1 2.020 0.030 . 2 . . . . . 49 GLU HB3 . 11501 1 543 . 1 1 49 49 GLU HG2 H 1 2.520 0.030 . 2 . . . . . 49 GLU HG2 . 11501 1 544 . 1 1 49 49 GLU HG3 H 1 2.447 0.030 . 2 . . . . . 49 GLU HG3 . 11501 1 545 . 1 1 49 49 GLU C C 13 179.399 0.300 . 1 . . . . . 49 GLU C . 11501 1 546 . 1 1 49 49 GLU CA C 13 58.814 0.300 . 1 . . . . . 49 GLU CA . 11501 1 547 . 1 1 49 49 GLU CB C 13 29.583 0.300 . 1 . . . . . 49 GLU CB . 11501 1 548 . 1 1 49 49 GLU CG C 13 33.977 0.300 . 1 . . . . . 49 GLU CG . 11501 1 549 . 1 1 49 49 GLU N N 15 119.700 0.300 . 1 . . . . . 49 GLU N . 11501 1 550 . 1 1 50 50 VAL H H 1 8.692 0.030 . 1 . . . . . 50 VAL H . 11501 1 551 . 1 1 50 50 VAL HA H 1 3.716 0.030 . 1 . . . . . 50 VAL HA . 11501 1 552 . 1 1 50 50 VAL HB H 1 2.119 0.030 . 1 . . . . . 50 VAL HB . 11501 1 553 . 1 1 50 50 VAL HG11 H 1 1.105 0.030 . 2 . . . . . 50 VAL HG1 . 11501 1 554 . 1 1 50 50 VAL HG12 H 1 1.105 0.030 . 2 . . . . . 50 VAL HG1 . 11501 1 555 . 1 1 50 50 VAL HG13 H 1 1.105 0.030 . 2 . . . . . 50 VAL HG1 . 11501 1 556 . 1 1 50 50 VAL HG21 H 1 0.967 0.030 . 2 . . . . . 50 VAL HG2 . 11501 1 557 . 1 1 50 50 VAL HG22 H 1 0.967 0.030 . 2 . . . . . 50 VAL HG2 . 11501 1 558 . 1 1 50 50 VAL HG23 H 1 0.967 0.030 . 2 . . . . . 50 VAL HG2 . 11501 1 559 . 1 1 50 50 VAL C C 13 179.496 0.300 . 1 . . . . . 50 VAL C . 11501 1 560 . 1 1 50 50 VAL CA C 13 66.644 0.300 . 1 . . . . . 50 VAL CA . 11501 1 561 . 1 1 50 50 VAL CB C 13 31.778 0.300 . 1 . . . . . 50 VAL CB . 11501 1 562 . 1 1 50 50 VAL CG1 C 13 22.966 0.300 . 2 . . . . . 50 VAL CG1 . 11501 1 563 . 1 1 50 50 VAL CG2 C 13 20.988 0.300 . 2 . . . . . 50 VAL CG2 . 11501 1 564 . 1 1 50 50 VAL N N 15 118.598 0.300 . 1 . . . . . 50 VAL N . 11501 1 565 . 1 1 51 51 ALA H H 1 7.561 0.030 . 1 . . . . . 51 ALA H . 11501 1 566 . 1 1 51 51 ALA HA H 1 4.066 0.030 . 1 . . . . . 51 ALA HA . 11501 1 567 . 1 1 51 51 ALA HB1 H 1 1.359 0.030 . 1 . . . . . 51 ALA HB . 11501 1 568 . 1 1 51 51 ALA HB2 H 1 1.359 0.030 . 1 . . . . . 51 ALA HB . 11501 1 569 . 1 1 51 51 ALA HB3 H 1 1.359 0.030 . 1 . . . . . 51 ALA HB . 11501 1 570 . 1 1 51 51 ALA C C 13 178.624 0.300 . 1 . . . . . 51 ALA C . 11501 1 571 . 1 1 51 51 ALA CA C 13 55.252 0.300 . 1 . . . . . 51 ALA CA . 11501 1 572 . 1 1 51 51 ALA CB C 13 17.995 0.300 . 1 . . . . . 51 ALA CB . 11501 1 573 . 1 1 51 51 ALA N N 15 123.206 0.300 . 1 . . . . . 51 ALA N . 11501 1 574 . 1 1 52 52 TRP H H 1 9.117 0.030 . 1 . . . . . 52 TRP H . 11501 1 575 . 1 1 52 52 TRP HA H 1 4.240 0.030 . 1 . . . . . 52 TRP HA . 11501 1 576 . 1 1 52 52 TRP HB2 H 1 3.969 0.030 . 2 . . . . . 52 TRP HB2 . 11501 1 577 . 1 1 52 52 TRP HB3 H 1 3.600 0.030 . 2 . . . . . 52 TRP HB3 . 11501 1 578 . 1 1 52 52 TRP HD1 H 1 7.563 0.030 . 1 . . . . . 52 TRP HD1 . 11501 1 579 . 1 1 52 52 TRP HE1 H 1 10.160 0.030 . 1 . . . . . 52 TRP HE1 . 11501 1 580 . 1 1 52 52 TRP HE3 H 1 7.727 0.030 . 1 . . . . . 52 TRP HE3 . 11501 1 581 . 1 1 52 52 TRP HH2 H 1 7.189 0.030 . 1 . . . . . 52 TRP HH2 . 11501 1 582 . 1 1 52 52 TRP HZ2 H 1 7.461 0.030 . 1 . . . . . 52 TRP HZ2 . 11501 1 583 . 1 1 52 52 TRP HZ3 H 1 7.220 0.030 . 1 . . . . . 52 TRP HZ3 . 11501 1 584 . 1 1 52 52 TRP C C 13 181.495 0.300 . 1 . . . . . 52 TRP C . 11501 1 585 . 1 1 52 52 TRP CA C 13 61.947 0.300 . 1 . . . . . 52 TRP CA . 11501 1 586 . 1 1 52 52 TRP CB C 13 29.866 0.300 . 1 . . . . . 52 TRP CB . 11501 1 587 . 1 1 52 52 TRP CD1 C 13 127.283 0.300 . 1 . . . . . 52 TRP CD1 . 11501 1 588 . 1 1 52 52 TRP CE3 C 13 120.724 0.300 . 1 . . . . . 52 TRP CE3 . 11501 1 589 . 1 1 52 52 TRP CH2 C 13 124.487 0.300 . 1 . . . . . 52 TRP CH2 . 11501 1 590 . 1 1 52 52 TRP CZ2 C 13 114.175 0.300 . 1 . . . . . 52 TRP CZ2 . 11501 1 591 . 1 1 52 52 TRP CZ3 C 13 122.202 0.300 . 1 . . . . . 52 TRP CZ3 . 11501 1 592 . 1 1 52 52 TRP N N 15 120.568 0.300 . 1 . . . . . 52 TRP N . 11501 1 593 . 1 1 52 52 TRP NE1 N 15 129.455 0.300 . 1 . . . . . 52 TRP NE1 . 11501 1 594 . 1 1 53 53 LYS H H 1 9.287 0.030 . 1 . . . . . 53 LYS H . 11501 1 595 . 1 1 53 53 LYS HA H 1 3.730 0.030 . 1 . . . . . 53 LYS HA . 11501 1 596 . 1 1 53 53 LYS HB2 H 1 2.177 0.030 . 2 . . . . . 53 LYS HB2 . 11501 1 597 . 1 1 53 53 LYS HB3 H 1 1.956 0.030 . 2 . . . . . 53 LYS HB3 . 11501 1 598 . 1 1 53 53 LYS HD2 H 1 1.865 0.030 . 2 . . . . . 53 LYS HD2 . 11501 1 599 . 1 1 53 53 LYS HD3 H 1 1.865 0.030 . 2 . . . . . 53 LYS HD3 . 11501 1 600 . 1 1 53 53 LYS HE2 H 1 3.168 0.030 . 2 . . . . . 53 LYS HE2 . 11501 1 601 . 1 1 53 53 LYS HE3 H 1 3.168 0.030 . 2 . . . . . 53 LYS HE3 . 11501 1 602 . 1 1 53 53 LYS HG2 H 1 1.961 0.030 . 2 . . . . . 53 LYS HG2 . 11501 1 603 . 1 1 53 53 LYS HG3 H 1 1.751 0.030 . 2 . . . . . 53 LYS HG3 . 11501 1 604 . 1 1 53 53 LYS C C 13 177.920 0.300 . 1 . . . . . 53 LYS C . 11501 1 605 . 1 1 53 53 LYS CA C 13 58.996 0.300 . 1 . . . . . 53 LYS CA . 11501 1 606 . 1 1 53 53 LYS CB C 13 32.502 0.300 . 1 . . . . . 53 LYS CB . 11501 1 607 . 1 1 53 53 LYS CD C 13 29.259 0.300 . 1 . . . . . 53 LYS CD . 11501 1 608 . 1 1 53 53 LYS CE C 13 42.068 0.300 . 1 . . . . . 53 LYS CE . 11501 1 609 . 1 1 53 53 LYS CG C 13 25.673 0.300 . 1 . . . . . 53 LYS CG . 11501 1 610 . 1 1 53 53 LYS N N 15 121.687 0.300 . 1 . . . . . 53 LYS N . 11501 1 611 . 1 1 54 54 ALA H H 1 7.560 0.030 . 1 . . . . . 54 ALA H . 11501 1 612 . 1 1 54 54 ALA HA H 1 4.292 0.030 . 1 . . . . . 54 ALA HA . 11501 1 613 . 1 1 54 54 ALA HB1 H 1 1.495 0.030 . 1 . . . . . 54 ALA HB . 11501 1 614 . 1 1 54 54 ALA HB2 H 1 1.495 0.030 . 1 . . . . . 54 ALA HB . 11501 1 615 . 1 1 54 54 ALA HB3 H 1 1.495 0.030 . 1 . . . . . 54 ALA HB . 11501 1 616 . 1 1 54 54 ALA C C 13 176.097 0.300 . 1 . . . . . 54 ALA C . 11501 1 617 . 1 1 54 54 ALA CA C 13 52.031 0.300 . 1 . . . . . 54 ALA CA . 11501 1 618 . 1 1 54 54 ALA CB C 13 18.767 0.300 . 1 . . . . . 54 ALA CB . 11501 1 619 . 1 1 54 54 ALA N N 15 119.088 0.300 . 1 . . . . . 54 ALA N . 11501 1 620 . 1 1 55 55 LYS H H 1 7.778 0.030 . 1 . . . . . 55 LYS H . 11501 1 621 . 1 1 55 55 LYS HA H 1 3.810 0.030 . 1 . . . . . 55 LYS HA . 11501 1 622 . 1 1 55 55 LYS HB2 H 1 2.001 0.030 . 2 . . . . . 55 LYS HB2 . 11501 1 623 . 1 1 55 55 LYS HB3 H 1 1.811 0.030 . 2 . . . . . 55 LYS HB3 . 11501 1 624 . 1 1 55 55 LYS HD2 H 1 1.533 0.030 . 2 . . . . . 55 LYS HD2 . 11501 1 625 . 1 1 55 55 LYS HD3 H 1 1.506 0.030 . 2 . . . . . 55 LYS HD3 . 11501 1 626 . 1 1 55 55 LYS HE2 H 1 2.843 0.030 . 2 . . . . . 55 LYS HE2 . 11501 1 627 . 1 1 55 55 LYS HE3 H 1 2.843 0.030 . 2 . . . . . 55 LYS HE3 . 11501 1 628 . 1 1 55 55 LYS HG2 H 1 1.219 0.030 . 2 . . . . . 55 LYS HG2 . 11501 1 629 . 1 1 55 55 LYS HG3 H 1 1.121 0.030 . 2 . . . . . 55 LYS HG3 . 11501 1 630 . 1 1 55 55 LYS C C 13 176.819 0.300 . 1 . . . . . 55 LYS C . 11501 1 631 . 1 1 55 55 LYS CA C 13 56.619 0.300 . 1 . . . . . 55 LYS CA . 11501 1 632 . 1 1 55 55 LYS CB C 13 28.264 0.300 . 1 . . . . . 55 LYS CB . 11501 1 633 . 1 1 55 55 LYS CD C 13 28.659 0.300 . 1 . . . . . 55 LYS CD . 11501 1 634 . 1 1 55 55 LYS CE C 13 42.303 0.300 . 1 . . . . . 55 LYS CE . 11501 1 635 . 1 1 55 55 LYS CG C 13 24.598 0.300 . 1 . . . . . 55 LYS CG . 11501 1 636 . 1 1 55 55 LYS N N 15 114.660 0.300 . 1 . . . . . 55 LYS N . 11501 1 637 . 1 1 56 56 LYS H H 1 7.849 0.030 . 1 . . . . . 56 LYS H . 11501 1 638 . 1 1 56 56 LYS HA H 1 4.213 0.030 . 1 . . . . . 56 LYS HA . 11501 1 639 . 1 1 56 56 LYS HB2 H 1 1.949 0.030 . 2 . . . . . 56 LYS HB2 . 11501 1 640 . 1 1 56 56 LYS HB3 H 1 1.582 0.030 . 2 . . . . . 56 LYS HB3 . 11501 1 641 . 1 1 56 56 LYS HD2 H 1 1.730 0.030 . 2 . . . . . 56 LYS HD2 . 11501 1 642 . 1 1 56 56 LYS HD3 H 1 1.730 0.030 . 2 . . . . . 56 LYS HD3 . 11501 1 643 . 1 1 56 56 LYS HE2 H 1 3.018 0.030 . 2 . . . . . 56 LYS HE2 . 11501 1 644 . 1 1 56 56 LYS HE3 H 1 3.018 0.030 . 2 . . . . . 56 LYS HE3 . 11501 1 645 . 1 1 56 56 LYS HG2 H 1 1.600 0.030 . 2 . . . . . 56 LYS HG2 . 11501 1 646 . 1 1 56 56 LYS HG3 H 1 1.578 0.030 . 2 . . . . . 56 LYS HG3 . 11501 1 647 . 1 1 56 56 LYS C C 13 176.837 0.300 . 1 . . . . . 56 LYS C . 11501 1 648 . 1 1 56 56 LYS CA C 13 55.769 0.300 . 1 . . . . . 56 LYS CA . 11501 1 649 . 1 1 56 56 LYS CB C 13 32.632 0.300 . 1 . . . . . 56 LYS CB . 11501 1 650 . 1 1 56 56 LYS CD C 13 28.460 0.300 . 1 . . . . . 56 LYS CD . 11501 1 651 . 1 1 56 56 LYS CE C 13 42.204 0.300 . 1 . . . . . 56 LYS CE . 11501 1 652 . 1 1 56 56 LYS CG C 13 25.331 0.300 . 1 . . . . . 56 LYS CG . 11501 1 653 . 1 1 56 56 LYS N N 15 117.758 0.300 . 1 . . . . . 56 LYS N . 11501 1 654 . 1 1 57 57 LYS H H 1 8.585 0.030 . 1 . . . . . 57 LYS H . 11501 1 655 . 1 1 57 57 LYS HA H 1 4.134 0.030 . 1 . . . . . 57 LYS HA . 11501 1 656 . 1 1 57 57 LYS HB2 H 1 1.841 0.030 . 2 . . . . . 57 LYS HB2 . 11501 1 657 . 1 1 57 57 LYS HB3 H 1 1.841 0.030 . 2 . . . . . 57 LYS HB3 . 11501 1 658 . 1 1 57 57 LYS HD2 H 1 1.719 0.030 . 2 . . . . . 57 LYS HD2 . 11501 1 659 . 1 1 57 57 LYS HD3 H 1 1.719 0.030 . 2 . . . . . 57 LYS HD3 . 11501 1 660 . 1 1 57 57 LYS HE2 H 1 3.039 0.030 . 2 . . . . . 57 LYS HE2 . 11501 1 661 . 1 1 57 57 LYS HE3 H 1 3.039 0.030 . 2 . . . . . 57 LYS HE3 . 11501 1 662 . 1 1 57 57 LYS HG2 H 1 1.535 0.030 . 2 . . . . . 57 LYS HG2 . 11501 1 663 . 1 1 57 57 LYS HG3 H 1 1.473 0.030 . 2 . . . . . 57 LYS HG3 . 11501 1 664 . 1 1 57 57 LYS C C 13 176.669 0.300 . 1 . . . . . 57 LYS C . 11501 1 665 . 1 1 57 57 LYS CA C 13 58.326 0.300 . 1 . . . . . 57 LYS CA . 11501 1 666 . 1 1 57 57 LYS CB C 13 33.154 0.300 . 1 . . . . . 57 LYS CB . 11501 1 667 . 1 1 57 57 LYS CD C 13 29.008 0.300 . 1 . . . . . 57 LYS CD . 11501 1 668 . 1 1 57 57 LYS CE C 13 42.261 0.300 . 1 . . . . . 57 LYS CE . 11501 1 669 . 1 1 57 57 LYS CG C 13 24.952 0.300 . 1 . . . . . 57 LYS CG . 11501 1 670 . 1 1 57 57 LYS N N 15 120.600 0.300 . 1 . . . . . 57 LYS N . 11501 1 671 . 1 1 58 58 ASP H H 1 7.629 0.030 . 1 . . . . . 58 ASP H . 11501 1 672 . 1 1 58 58 ASP HA H 1 5.432 0.030 . 1 . . . . . 58 ASP HA . 11501 1 673 . 1 1 58 58 ASP HB2 H 1 2.810 0.030 . 2 . . . . . 58 ASP HB2 . 11501 1 674 . 1 1 58 58 ASP HB3 H 1 2.539 0.030 . 2 . . . . . 58 ASP HB3 . 11501 1 675 . 1 1 58 58 ASP C C 13 174.610 0.300 . 1 . . . . . 58 ASP C . 11501 1 676 . 1 1 58 58 ASP CA C 13 52.322 0.300 . 1 . . . . . 58 ASP CA . 11501 1 677 . 1 1 58 58 ASP CB C 13 43.840 0.300 . 1 . . . . . 58 ASP CB . 11501 1 678 . 1 1 58 58 ASP N N 15 113.076 0.300 . 1 . . . . . 58 ASP N . 11501 1 679 . 1 1 59 59 THR H H 1 8.129 0.030 . 1 . . . . . 59 THR H . 11501 1 680 . 1 1 59 59 THR HA H 1 4.506 0.030 . 1 . . . . . 59 THR HA . 11501 1 681 . 1 1 59 59 THR HB H 1 3.939 0.030 . 1 . . . . . 59 THR HB . 11501 1 682 . 1 1 59 59 THR HG21 H 1 0.711 0.030 . . . . . . . 59 THR HG2 . 11501 1 683 . 1 1 59 59 THR HG22 H 1 0.711 0.030 . . . . . . . 59 THR HG2 . 11501 1 684 . 1 1 59 59 THR HG23 H 1 0.711 0.030 . . . . . . . 59 THR HG2 . 11501 1 685 . 1 1 59 59 THR C C 13 171.236 0.300 . 1 . . . . . 59 THR C . 11501 1 686 . 1 1 59 59 THR CA C 13 61.570 0.300 . 1 . . . . . 59 THR CA . 11501 1 687 . 1 1 59 59 THR CB C 13 69.107 0.300 . 1 . . . . . 59 THR CB . 11501 1 688 . 1 1 59 59 THR CG2 C 13 19.035 0.300 . 1 . . . . . 59 THR CG2 . 11501 1 689 . 1 1 59 59 THR N N 15 111.427 0.300 . 1 . . . . . 59 THR N . 11501 1 690 . 1 1 60 60 VAL H H 1 7.988 0.030 . 1 . . . . . 60 VAL H . 11501 1 691 . 1 1 60 60 VAL HA H 1 5.104 0.030 . 1 . . . . . 60 VAL HA . 11501 1 692 . 1 1 60 60 VAL HB H 1 1.789 0.030 . 1 . . . . . 60 VAL HB . 11501 1 693 . 1 1 60 60 VAL HG11 H 1 0.902 0.030 . 2 . . . . . 60 VAL HG1 . 11501 1 694 . 1 1 60 60 VAL HG12 H 1 0.902 0.030 . 2 . . . . . 60 VAL HG1 . 11501 1 695 . 1 1 60 60 VAL HG13 H 1 0.902 0.030 . 2 . . . . . 60 VAL HG1 . 11501 1 696 . 1 1 60 60 VAL HG21 H 1 0.757 0.030 . 2 . . . . . 60 VAL HG2 . 11501 1 697 . 1 1 60 60 VAL HG22 H 1 0.757 0.030 . 2 . . . . . 60 VAL HG2 . 11501 1 698 . 1 1 60 60 VAL HG23 H 1 0.757 0.030 . 2 . . . . . 60 VAL HG2 . 11501 1 699 . 1 1 60 60 VAL C C 13 176.036 0.300 . 1 . . . . . 60 VAL C . 11501 1 700 . 1 1 60 60 VAL CA C 13 61.570 0.300 . 1 . . . . . 60 VAL CA . 11501 1 701 . 1 1 60 60 VAL CB C 13 33.797 0.300 . 1 . . . . . 60 VAL CB . 11501 1 702 . 1 1 60 60 VAL CG1 C 13 21.520 0.300 . 2 . . . . . 60 VAL CG1 . 11501 1 703 . 1 1 60 60 VAL CG2 C 13 20.882 0.300 . 2 . . . . . 60 VAL CG2 . 11501 1 704 . 1 1 60 60 VAL N N 15 125.781 0.300 . 1 . . . . . 60 VAL N . 11501 1 705 . 1 1 61 61 VAL H H 1 8.908 0.030 . 1 . . . . . 61 VAL H . 11501 1 706 . 1 1 61 61 VAL HA H 1 4.664 0.030 . 1 . . . . . 61 VAL HA . 11501 1 707 . 1 1 61 61 VAL HB H 1 1.961 0.030 . 1 . . . . . 61 VAL HB . 11501 1 708 . 1 1 61 61 VAL HG11 H 1 0.438 0.030 . 2 . . . . . 61 VAL HG1 . 11501 1 709 . 1 1 61 61 VAL HG12 H 1 0.438 0.030 . 2 . . . . . 61 VAL HG1 . 11501 1 710 . 1 1 61 61 VAL HG13 H 1 0.438 0.030 . 2 . . . . . 61 VAL HG1 . 11501 1 711 . 1 1 61 61 VAL HG21 H 1 0.499 0.030 . 2 . . . . . 61 VAL HG2 . 11501 1 712 . 1 1 61 61 VAL HG22 H 1 0.499 0.030 . 2 . . . . . 61 VAL HG2 . 11501 1 713 . 1 1 61 61 VAL HG23 H 1 0.499 0.030 . 2 . . . . . 61 VAL HG2 . 11501 1 714 . 1 1 61 61 VAL C C 13 173.430 0.300 . 1 . . . . . 61 VAL C . 11501 1 715 . 1 1 61 61 VAL CA C 13 58.146 0.300 . 1 . . . . . 61 VAL CA . 11501 1 716 . 1 1 61 61 VAL CB C 13 34.772 0.300 . 1 . . . . . 61 VAL CB . 11501 1 717 . 1 1 61 61 VAL CG1 C 13 21.761 0.300 . 2 . . . . . 61 VAL CG1 . 11501 1 718 . 1 1 61 61 VAL CG2 C 13 17.978 0.300 . 2 . . . . . 61 VAL CG2 . 11501 1 719 . 1 1 61 61 VAL N N 15 118.769 0.300 . 1 . . . . . 61 VAL N . 11501 1 720 . 1 1 62 62 GLN H H 1 8.261 0.030 . 1 . . . . . 62 GLN H . 11501 1 721 . 1 1 62 62 GLN HA H 1 5.533 0.030 . 1 . . . . . 62 GLN HA . 11501 1 722 . 1 1 62 62 GLN HB2 H 1 2.050 0.030 . 2 . . . . . 62 GLN HB2 . 11501 1 723 . 1 1 62 62 GLN HB3 H 1 1.669 0.030 . 2 . . . . . 62 GLN HB3 . 11501 1 724 . 1 1 62 62 GLN HE21 H 1 6.672 0.030 . 2 . . . . . 62 GLN HE21 . 11501 1 725 . 1 1 62 62 GLN HE22 H 1 7.784 0.030 . 2 . . . . . 62 GLN HE22 . 11501 1 726 . 1 1 62 62 GLN HG2 H 1 2.291 0.030 . 2 . . . . . 62 GLN HG2 . 11501 1 727 . 1 1 62 62 GLN HG3 H 1 2.218 0.030 . 2 . . . . . 62 GLN HG3 . 11501 1 728 . 1 1 62 62 GLN C C 13 176.115 0.300 . 1 . . . . . 62 GLN C . 11501 1 729 . 1 1 62 62 GLN CA C 13 55.486 0.300 . 1 . . . . . 62 GLN CA . 11501 1 730 . 1 1 62 62 GLN CB C 13 30.669 0.300 . 1 . . . . . 62 GLN CB . 11501 1 731 . 1 1 62 62 GLN CG C 13 34.741 0.300 . 1 . . . . . 62 GLN CG . 11501 1 732 . 1 1 62 62 GLN N N 15 119.578 0.300 . 1 . . . . . 62 GLN N . 11501 1 733 . 1 1 62 62 GLN NE2 N 15 113.646 0.300 . 1 . . . . . 62 GLN NE2 . 11501 1 734 . 1 1 63 63 ILE H H 1 8.720 0.030 . 1 . . . . . 63 ILE H . 11501 1 735 . 1 1 63 63 ILE HA H 1 3.819 0.030 . 1 . . . . . 63 ILE HA . 11501 1 736 . 1 1 63 63 ILE HB H 1 1.099 0.030 . 1 . . . . . 63 ILE HB . 11501 1 737 . 1 1 63 63 ILE HD11 H 1 -0.549 0.030 . 1 . . . . . 63 ILE HD1 . 11501 1 738 . 1 1 63 63 ILE HD12 H 1 -0.549 0.030 . 1 . . . . . 63 ILE HD1 . 11501 1 739 . 1 1 63 63 ILE HD13 H 1 -0.549 0.030 . 1 . . . . . 63 ILE HD1 . 11501 1 740 . 1 1 63 63 ILE HG12 H 1 0.939 0.030 . 2 . . . . . 63 ILE HG12 . 11501 1 741 . 1 1 63 63 ILE HG13 H 1 0.200 0.030 . 2 . . . . . 63 ILE HG13 . 11501 1 742 . 1 1 63 63 ILE HG21 H 1 -0.221 0.030 . 1 . . . . . 63 ILE HG2 . 11501 1 743 . 1 1 63 63 ILE HG22 H 1 -0.221 0.030 . 1 . . . . . 63 ILE HG2 . 11501 1 744 . 1 1 63 63 ILE HG23 H 1 -0.221 0.030 . 1 . . . . . 63 ILE HG2 . 11501 1 745 . 1 1 63 63 ILE C C 13 175.824 0.300 . 1 . . . . . 63 ILE C . 11501 1 746 . 1 1 63 63 ILE CA C 13 61.138 0.300 . 1 . . . . . 63 ILE CA . 11501 1 747 . 1 1 63 63 ILE CB C 13 39.471 0.300 . 1 . . . . . 63 ILE CB . 11501 1 748 . 1 1 63 63 ILE CD1 C 13 11.706 0.300 . 1 . . . . . 63 ILE CD1 . 11501 1 749 . 1 1 63 63 ILE CG1 C 13 26.886 0.300 . 1 . . . . . 63 ILE CG1 . 11501 1 750 . 1 1 63 63 ILE CG2 C 13 16.401 0.300 . 1 . . . . . 63 ILE CG2 . 11501 1 751 . 1 1 63 63 ILE N N 15 123.077 0.300 . 1 . . . . . 63 ILE N . 11501 1 752 . 1 1 64 64 HIS H H 1 9.191 0.030 . 1 . . . . . 64 HIS H . 11501 1 753 . 1 1 64 64 HIS HA H 1 4.291 0.030 . 1 . . . . . 64 HIS HA . 11501 1 754 . 1 1 64 64 HIS HB2 H 1 3.320 0.030 . 2 . . . . . 64 HIS HB2 . 11501 1 755 . 1 1 64 64 HIS HB3 H 1 3.283 0.030 . 2 . . . . . 64 HIS HB3 . 11501 1 756 . 1 1 64 64 HIS HD2 H 1 6.964 0.030 . 1 . . . . . 64 HIS HD2 . 11501 1 757 . 1 1 64 64 HIS HE1 H 1 8.035 0.030 . 1 . . . . . 64 HIS HE1 . 11501 1 758 . 1 1 64 64 HIS C C 13 175.313 0.300 . 1 . . . . . 64 HIS C . 11501 1 759 . 1 1 64 64 HIS CA C 13 56.812 0.300 . 1 . . . . . 64 HIS CA . 11501 1 760 . 1 1 64 64 HIS CB C 13 28.011 0.300 . 1 . . . . . 64 HIS CB . 11501 1 761 . 1 1 64 64 HIS CD2 C 13 119.247 0.300 . 1 . . . . . 64 HIS CD2 . 11501 1 762 . 1 1 64 64 HIS CE1 C 13 138.069 0.300 . 1 . . . . . 64 HIS CE1 . 11501 1 763 . 1 1 64 64 HIS N N 15 124.785 0.300 . 1 . . . . . 64 HIS N . 11501 1 764 . 1 1 65 65 ASN H H 1 8.915 0.030 . 1 . . . . . 65 ASN H . 11501 1 765 . 1 1 65 65 ASN HA H 1 4.219 0.030 . 1 . . . . . 65 ASN HA . 11501 1 766 . 1 1 65 65 ASN HB2 H 1 3.085 0.030 . 2 . . . . . 65 ASN HB2 . 11501 1 767 . 1 1 65 65 ASN HB3 H 1 2.972 0.030 . 2 . . . . . 65 ASN HB3 . 11501 1 768 . 1 1 65 65 ASN HD21 H 1 7.552 0.030 . 2 . . . . . 65 ASN HD21 . 11501 1 769 . 1 1 65 65 ASN HD22 H 1 6.872 0.030 . 2 . . . . . 65 ASN HD22 . 11501 1 770 . 1 1 65 65 ASN C C 13 173.596 0.300 . 1 . . . . . 65 ASN C . 11501 1 771 . 1 1 65 65 ASN CA C 13 54.832 0.300 . 1 . . . . . 65 ASN CA . 11501 1 772 . 1 1 65 65 ASN CB C 13 37.874 0.300 . 1 . . . . . 65 ASN CB . 11501 1 773 . 1 1 65 65 ASN N N 15 109.755 0.300 . 1 . . . . . 65 ASN N . 11501 1 774 . 1 1 65 65 ASN ND2 N 15 112.895 0.300 . 1 . . . . . 65 ASN ND2 . 11501 1 775 . 1 1 66 66 GLN H H 1 7.900 0.030 . 1 . . . . . 66 GLN H . 11501 1 776 . 1 1 66 66 GLN HA H 1 4.670 0.030 . 1 . . . . . 66 GLN HA . 11501 1 777 . 1 1 66 66 GLN HB2 H 1 2.111 0.030 . 2 . . . . . 66 GLN HB2 . 11501 1 778 . 1 1 66 66 GLN HB3 H 1 2.111 0.030 . 2 . . . . . 66 GLN HB3 . 11501 1 779 . 1 1 66 66 GLN HE21 H 1 6.959 0.030 . 2 . . . . . 66 GLN HE21 . 11501 1 780 . 1 1 66 66 GLN HE22 H 1 7.506 0.030 . 2 . . . . . 66 GLN HE22 . 11501 1 781 . 1 1 66 66 GLN HG2 H 1 2.259 0.030 . 2 . . . . . 66 GLN HG2 . 11501 1 782 . 1 1 66 66 GLN HG3 H 1 2.259 0.030 . 2 . . . . . 66 GLN HG3 . 11501 1 783 . 1 1 66 66 GLN C C 13 174.204 0.300 . 1 . . . . . 66 GLN C . 11501 1 784 . 1 1 66 66 GLN CA C 13 54.398 0.300 . 1 . . . . . 66 GLN CA . 11501 1 785 . 1 1 66 66 GLN CB C 13 32.858 0.300 . 1 . . . . . 66 GLN CB . 11501 1 786 . 1 1 66 66 GLN CG C 13 34.272 0.300 . 1 . . . . . 66 GLN CG . 11501 1 787 . 1 1 66 66 GLN N N 15 118.630 0.300 . 1 . . . . . 66 GLN N . 11501 1 788 . 1 1 66 66 GLN NE2 N 15 112.128 0.300 . 1 . . . . . 66 GLN NE2 . 11501 1 789 . 1 1 67 67 ASP H H 1 8.421 0.030 . 1 . . . . . 67 ASP H . 11501 1 790 . 1 1 67 67 ASP HA H 1 5.025 0.030 . 1 . . . . . 67 ASP HA . 11501 1 791 . 1 1 67 67 ASP HB2 H 1 2.503 0.030 . 2 . . . . . 67 ASP HB2 . 11501 1 792 . 1 1 67 67 ASP HB3 H 1 2.312 0.030 . 2 . . . . . 67 ASP HB3 . 11501 1 793 . 1 1 67 67 ASP C C 13 176.066 0.300 . 1 . . . . . 67 ASP C . 11501 1 794 . 1 1 67 67 ASP CA C 13 54.873 0.300 . 1 . . . . . 67 ASP CA . 11501 1 795 . 1 1 67 67 ASP CB C 13 40.881 0.300 . 1 . . . . . 67 ASP CB . 11501 1 796 . 1 1 67 67 ASP N N 15 123.513 0.300 . 1 . . . . . 67 ASP N . 11501 1 797 . 1 1 68 68 PHE H H 1 9.672 0.030 . 1 . . . . . 68 PHE H . 11501 1 798 . 1 1 68 68 PHE HA H 1 4.640 0.030 . 1 . . . . . 68 PHE HA . 11501 1 799 . 1 1 68 68 PHE HB2 H 1 2.800 0.030 . 2 . . . . . 68 PHE HB2 . 11501 1 800 . 1 1 68 68 PHE HB3 H 1 2.300 0.030 . 2 . . . . . 68 PHE HB3 . 11501 1 801 . 1 1 68 68 PHE HD1 H 1 6.988 0.030 . 3 . . . . . 68 PHE HD1 . 11501 1 802 . 1 1 68 68 PHE HD2 H 1 6.988 0.030 . 3 . . . . . 68 PHE HD2 . 11501 1 803 . 1 1 68 68 PHE HE1 H 1 7.063 0.030 . 3 . . . . . 68 PHE HE1 . 11501 1 804 . 1 1 68 68 PHE HE2 H 1 7.063 0.030 . 3 . . . . . 68 PHE HE2 . 11501 1 805 . 1 1 68 68 PHE HZ H 1 7.099 0.030 . 1 . . . . . 68 PHE HZ . 11501 1 806 . 1 1 68 68 PHE C C 13 175.305 0.300 . 1 . . . . . 68 PHE C . 11501 1 807 . 1 1 68 68 PHE CA C 13 56.814 0.300 . 1 . . . . . 68 PHE CA . 11501 1 808 . 1 1 68 68 PHE CB C 13 42.207 0.300 . 1 . . . . . 68 PHE CB . 11501 1 809 . 1 1 68 68 PHE CD1 C 13 131.560 0.300 . 3 . . . . . 68 PHE CD1 . 11501 1 810 . 1 1 68 68 PHE CD2 C 13 131.560 0.300 . 3 . . . . . 68 PHE CD2 . 11501 1 811 . 1 1 68 68 PHE CE1 C 13 132.310 0.300 . 3 . . . . . 68 PHE CE1 . 11501 1 812 . 1 1 68 68 PHE CE2 C 13 132.310 0.300 . 3 . . . . . 68 PHE CE2 . 11501 1 813 . 1 1 68 68 PHE CZ C 13 129.777 0.300 . 1 . . . . . 68 PHE CZ . 11501 1 814 . 1 1 68 68 PHE N N 15 123.452 0.300 . 1 . . . . . 68 PHE N . 11501 1 815 . 1 1 69 69 THR H H 1 8.831 0.030 . 1 . . . . . 69 THR H . 11501 1 816 . 1 1 69 69 THR HA H 1 4.579 0.030 . 1 . . . . . 69 THR HA . 11501 1 817 . 1 1 69 69 THR HB H 1 4.066 0.030 . 1 . . . . . 69 THR HB . 11501 1 818 . 1 1 69 69 THR HG21 H 1 1.090 0.030 . . . . . . . 69 THR HG2 . 11501 1 819 . 1 1 69 69 THR HG22 H 1 1.090 0.030 . . . . . . . 69 THR HG2 . 11501 1 820 . 1 1 69 69 THR HG23 H 1 1.090 0.030 . . . . . . . 69 THR HG2 . 11501 1 821 . 1 1 69 69 THR C C 13 174.733 0.300 . 1 . . . . . 69 THR C . 11501 1 822 . 1 1 69 69 THR CA C 13 62.980 0.300 . 1 . . . . . 69 THR CA . 11501 1 823 . 1 1 69 69 THR CB C 13 69.107 0.300 . 1 . . . . . 69 THR CB . 11501 1 824 . 1 1 69 69 THR CG2 C 13 21.515 0.300 . 1 . . . . . 69 THR CG2 . 11501 1 825 . 1 1 69 69 THR N N 15 118.391 0.300 . 1 . . . . . 69 THR N . 11501 1 826 . 1 1 70 70 VAL H H 1 9.550 0.030 . 1 . . . . . 70 VAL H . 11501 1 827 . 1 1 70 70 VAL HA H 1 4.469 0.030 . 1 . . . . . 70 VAL HA . 11501 1 828 . 1 1 70 70 VAL HB H 1 1.859 0.030 . 1 . . . . . 70 VAL HB . 11501 1 829 . 1 1 70 70 VAL HG11 H 1 0.755 0.030 . 2 . . . . . 70 VAL HG1 . 11501 1 830 . 1 1 70 70 VAL HG12 H 1 0.755 0.030 . 2 . . . . . 70 VAL HG1 . 11501 1 831 . 1 1 70 70 VAL HG13 H 1 0.755 0.030 . 2 . . . . . 70 VAL HG1 . 11501 1 832 . 1 1 70 70 VAL HG21 H 1 0.621 0.030 . 2 . . . . . 70 VAL HG2 . 11501 1 833 . 1 1 70 70 VAL HG22 H 1 0.621 0.030 . 2 . . . . . 70 VAL HG2 . 11501 1 834 . 1 1 70 70 VAL HG23 H 1 0.621 0.030 . 2 . . . . . 70 VAL HG2 . 11501 1 835 . 1 1 70 70 VAL C C 13 173.851 0.300 . 1 . . . . . 70 VAL C . 11501 1 836 . 1 1 70 70 VAL CA C 13 61.748 0.300 . 1 . . . . . 70 VAL CA . 11501 1 837 . 1 1 70 70 VAL CB C 13 32.190 0.300 . 1 . . . . . 70 VAL CB . 11501 1 838 . 1 1 70 70 VAL CG1 C 13 22.126 0.300 . 2 . . . . . 70 VAL CG1 . 11501 1 839 . 1 1 70 70 VAL CG2 C 13 21.481 0.300 . 2 . . . . . 70 VAL CG2 . 11501 1 840 . 1 1 70 70 VAL N N 15 130.700 0.300 . 1 . . . . . 70 VAL N . 11501 1 841 . 1 1 71 71 ASP H H 1 8.748 0.030 . 1 . . . . . 71 ASP H . 11501 1 842 . 1 1 71 71 ASP HA H 1 4.960 0.030 . 1 . . . . . 71 ASP HA . 11501 1 843 . 1 1 71 71 ASP HB2 H 1 3.281 0.030 . 2 . . . . . 71 ASP HB2 . 11501 1 844 . 1 1 71 71 ASP HB3 H 1 2.539 0.030 . 2 . . . . . 71 ASP HB3 . 11501 1 845 . 1 1 71 71 ASP C C 13 177.382 0.300 . 1 . . . . . 71 ASP C . 11501 1 846 . 1 1 71 71 ASP CA C 13 53.187 0.300 . 1 . . . . . 71 ASP CA . 11501 1 847 . 1 1 71 71 ASP CB C 13 42.153 0.300 . 1 . . . . . 71 ASP CB . 11501 1 848 . 1 1 71 71 ASP N N 15 127.382 0.300 . 1 . . . . . 71 ASP N . 11501 1 849 . 1 1 72 72 LEU H H 1 8.551 0.030 . 1 . . . . . 72 LEU H . 11501 1 850 . 1 1 72 72 LEU HA H 1 4.420 0.030 . 1 . . . . . 72 LEU HA . 11501 1 851 . 1 1 72 72 LEU HB2 H 1 1.920 0.030 . 2 . . . . . 72 LEU HB2 . 11501 1 852 . 1 1 72 72 LEU HB3 H 1 1.920 0.030 . 2 . . . . . 72 LEU HB3 . 11501 1 853 . 1 1 72 72 LEU HD11 H 1 0.749 0.030 . 2 . . . . . 72 LEU HD1 . 11501 1 854 . 1 1 72 72 LEU HD12 H 1 0.749 0.030 . 2 . . . . . 72 LEU HD1 . 11501 1 855 . 1 1 72 72 LEU HD13 H 1 0.749 0.030 . 2 . . . . . 72 LEU HD1 . 11501 1 856 . 1 1 72 72 LEU HD21 H 1 0.896 0.030 . 2 . . . . . 72 LEU HD2 . 11501 1 857 . 1 1 72 72 LEU HD22 H 1 0.896 0.030 . 2 . . . . . 72 LEU HD2 . 11501 1 858 . 1 1 72 72 LEU HD23 H 1 0.896 0.030 . 2 . . . . . 72 LEU HD2 . 11501 1 859 . 1 1 72 72 LEU HG H 1 1.582 0.030 . 1 . . . . . 72 LEU HG . 11501 1 860 . 1 1 72 72 LEU C C 13 177.620 0.300 . 1 . . . . . 72 LEU C . 11501 1 861 . 1 1 72 72 LEU CA C 13 56.472 0.300 . 1 . . . . . 72 LEU CA . 11501 1 862 . 1 1 72 72 LEU CB C 13 40.891 0.300 . 1 . . . . . 72 LEU CB . 11501 1 863 . 1 1 72 72 LEU CD1 C 13 25.702 0.300 . 2 . . . . . 72 LEU CD1 . 11501 1 864 . 1 1 72 72 LEU CD2 C 13 23.993 0.300 . 2 . . . . . 72 LEU CD2 . 11501 1 865 . 1 1 72 72 LEU CG C 13 28.050 0.300 . 1 . . . . . 72 LEU CG . 11501 1 866 . 1 1 72 72 LEU N N 15 126.453 0.300 . 1 . . . . . 72 LEU N . 11501 1 867 . 1 1 73 73 SER H H 1 9.281 0.030 . 1 . . . . . 73 SER H . 11501 1 868 . 1 1 73 73 SER HA H 1 4.709 0.030 . 1 . . . . . 73 SER HA . 11501 1 869 . 1 1 73 73 SER HB2 H 1 4.131 0.030 . 2 . . . . . 73 SER HB2 . 11501 1 870 . 1 1 73 73 SER HB3 H 1 4.040 0.030 . 2 . . . . . 73 SER HB3 . 11501 1 871 . 1 1 73 73 SER C C 13 176.255 0.300 . 1 . . . . . 73 SER C . 11501 1 872 . 1 1 73 73 SER CA C 13 60.652 0.300 . 1 . . . . . 73 SER CA . 11501 1 873 . 1 1 73 73 SER CB C 13 63.654 0.300 . 1 . . . . . 73 SER CB . 11501 1 874 . 1 1 73 73 SER N N 15 116.468 0.300 . 1 . . . . . 73 SER N . 11501 1 875 . 1 1 74 74 THR H H 1 7.714 0.030 . 1 . . . . . 74 THR H . 11501 1 876 . 1 1 74 74 THR HA H 1 4.539 0.030 . 1 . . . . . 74 THR HA . 11501 1 877 . 1 1 74 74 THR HB H 1 4.506 0.030 . 1 . . . . . 74 THR HB . 11501 1 878 . 1 1 74 74 THR HG21 H 1 1.213 0.030 . . . . . . . 74 THR HG2 . 11501 1 879 . 1 1 74 74 THR HG22 H 1 1.213 0.030 . . . . . . . 74 THR HG2 . 11501 1 880 . 1 1 74 74 THR HG23 H 1 1.213 0.030 . . . . . . . 74 THR HG2 . 11501 1 881 . 1 1 74 74 THR C C 13 175.419 0.300 . 1 . . . . . 74 THR C . 11501 1 882 . 1 1 74 74 THR CA C 13 61.545 0.300 . 1 . . . . . 74 THR CA . 11501 1 883 . 1 1 74 74 THR CB C 13 70.302 0.300 . 1 . . . . . 74 THR CB . 11501 1 884 . 1 1 74 74 THR CG2 C 13 21.568 0.300 . 1 . . . . . 74 THR CG2 . 11501 1 885 . 1 1 74 74 THR N N 15 110.069 0.300 . 1 . . . . . 74 THR N . 11501 1 886 . 1 1 75 75 ASN H H 1 8.415 0.030 . 1 . . . . . 75 ASN H . 11501 1 887 . 1 1 75 75 ASN HA H 1 4.416 0.030 . 1 . . . . . 75 ASN HA . 11501 1 888 . 1 1 75 75 ASN HB2 H 1 3.791 0.030 . 2 . . . . . 75 ASN HB2 . 11501 1 889 . 1 1 75 75 ASN HB3 H 1 3.090 0.030 . 2 . . . . . 75 ASN HB3 . 11501 1 890 . 1 1 75 75 ASN HD21 H 1 7.189 0.030 . 2 . . . . . 75 ASN HD21 . 11501 1 891 . 1 1 75 75 ASN HD22 H 1 6.384 0.030 . 2 . . . . . 75 ASN HD22 . 11501 1 892 . 1 1 75 75 ASN C C 13 174.644 0.300 . 1 . . . . . 75 ASN C . 11501 1 893 . 1 1 75 75 ASN CA C 13 55.211 0.300 . 1 . . . . . 75 ASN CA . 11501 1 894 . 1 1 75 75 ASN CB C 13 36.407 0.300 . 1 . . . . . 75 ASN CB . 11501 1 895 . 1 1 75 75 ASN N N 15 120.122 0.300 . 1 . . . . . 75 ASN N . 11501 1 896 . 1 1 75 75 ASN ND2 N 15 109.241 0.300 . 1 . . . . . 75 ASN ND2 . 11501 1 897 . 1 1 76 76 THR H H 1 7.750 0.030 . 1 . . . . . 76 THR H . 11501 1 898 . 1 1 76 76 THR HA H 1 5.090 0.030 . 1 . . . . . 76 THR HA . 11501 1 899 . 1 1 76 76 THR HB H 1 4.021 0.030 . 1 . . . . . 76 THR HB . 11501 1 900 . 1 1 76 76 THR HG21 H 1 1.229 0.030 . . . . . . . 76 THR HG2 . 11501 1 901 . 1 1 76 76 THR HG22 H 1 1.229 0.030 . . . . . . . 76 THR HG2 . 11501 1 902 . 1 1 76 76 THR HG23 H 1 1.229 0.030 . . . . . . . 76 THR HG2 . 11501 1 903 . 1 1 76 76 THR C C 13 172.549 0.300 . 1 . . . . . 76 THR C . 11501 1 904 . 1 1 76 76 THR CA C 13 61.664 0.300 . 1 . . . . . 76 THR CA . 11501 1 905 . 1 1 76 76 THR CB C 13 71.902 0.300 . 1 . . . . . 76 THR CB . 11501 1 906 . 1 1 76 76 THR CG2 C 13 21.503 0.300 . 1 . . . . . 76 THR CG2 . 11501 1 907 . 1 1 76 76 THR N N 15 110.206 0.300 . 1 . . . . . 76 THR N . 11501 1 908 . 1 1 77 77 ALA H H 1 9.584 0.030 . 1 . . . . . 77 ALA H . 11501 1 909 . 1 1 77 77 ALA HA H 1 5.630 0.030 . 1 . . . . . 77 ALA HA . 11501 1 910 . 1 1 77 77 ALA HB1 H 1 1.120 0.030 . 1 . . . . . 77 ALA HB . 11501 1 911 . 1 1 77 77 ALA HB2 H 1 1.120 0.030 . 1 . . . . . 77 ALA HB . 11501 1 912 . 1 1 77 77 ALA HB3 H 1 1.120 0.030 . 1 . . . . . 77 ALA HB . 11501 1 913 . 1 1 77 77 ALA C C 13 175.939 0.300 . 1 . . . . . 77 ALA C . 11501 1 914 . 1 1 77 77 ALA CA C 13 49.723 0.300 . 1 . . . . . 77 ALA CA . 11501 1 915 . 1 1 77 77 ALA CB C 13 21.716 0.300 . 1 . . . . . 77 ALA CB . 11501 1 916 . 1 1 77 77 ALA N N 15 129.536 0.300 . 1 . . . . . 77 ALA N . 11501 1 917 . 1 1 78 78 THR H H 1 8.888 0.030 . 1 . . . . . 78 THR H . 11501 1 918 . 1 1 78 78 THR HA H 1 5.370 0.030 . 1 . . . . . 78 THR HA . 11501 1 919 . 1 1 78 78 THR HB H 1 3.965 0.030 . 1 . . . . . 78 THR HB . 11501 1 920 . 1 1 78 78 THR HG21 H 1 1.230 0.030 . . . . . . . 78 THR HG2 . 11501 1 921 . 1 1 78 78 THR HG22 H 1 1.230 0.030 . . . . . . . 78 THR HG2 . 11501 1 922 . 1 1 78 78 THR HG23 H 1 1.230 0.030 . . . . . . . 78 THR HG2 . 11501 1 923 . 1 1 78 78 THR C C 13 173.050 0.300 . 1 . . . . . 78 THR C . 11501 1 924 . 1 1 78 78 THR CA C 13 61.369 0.300 . 1 . . . . . 78 THR CA . 11501 1 925 . 1 1 78 78 THR CB C 13 71.955 0.300 . 1 . . . . . 78 THR CB . 11501 1 926 . 1 1 78 78 THR CG2 C 13 21.528 0.300 . 1 . . . . . 78 THR CG2 . 11501 1 927 . 1 1 78 78 THR N N 15 116.979 0.300 . 1 . . . . . 78 THR N . 11501 1 928 . 1 1 79 79 ALA H H 1 8.483 0.030 . 1 . . . . . 79 ALA H . 11501 1 929 . 1 1 79 79 ALA HA H 1 4.631 0.030 . 1 . . . . . 79 ALA HA . 11501 1 930 . 1 1 79 79 ALA HB1 H 1 0.518 0.030 . 1 . . . . . 79 ALA HB . 11501 1 931 . 1 1 79 79 ALA HB2 H 1 0.518 0.030 . 1 . . . . . 79 ALA HB . 11501 1 932 . 1 1 79 79 ALA HB3 H 1 0.518 0.030 . 1 . . . . . 79 ALA HB . 11501 1 933 . 1 1 79 79 ALA C C 13 176.824 0.300 . 1 . . . . . 79 ALA C . 11501 1 934 . 1 1 79 79 ALA CA C 13 49.689 0.300 . 1 . . . . . 79 ALA CA . 11501 1 935 . 1 1 79 79 ALA CB C 13 18.392 0.300 . 1 . . . . . 79 ALA CB . 11501 1 936 . 1 1 79 79 ALA N N 15 130.575 0.300 . 1 . . . . . 79 ALA N . 11501 1 937 . 1 1 80 80 PRO HA H 1 4.269 0.030 . 1 . . . . . 80 PRO HA . 11501 1 938 . 1 1 80 80 PRO HB2 H 1 2.382 0.030 . 2 . . . . . 80 PRO HB2 . 11501 1 939 . 1 1 80 80 PRO HB3 H 1 1.877 0.030 . 2 . . . . . 80 PRO HB3 . 11501 1 940 . 1 1 80 80 PRO HD2 H 1 3.804 0.030 . 2 . . . . . 80 PRO HD2 . 11501 1 941 . 1 1 80 80 PRO HD3 H 1 3.600 0.030 . 2 . . . . . 80 PRO HD3 . 11501 1 942 . 1 1 80 80 PRO HG2 H 1 2.099 0.030 . 2 . . . . . 80 PRO HG2 . 11501 1 943 . 1 1 80 80 PRO HG3 H 1 1.969 0.030 . 2 . . . . . 80 PRO HG3 . 11501 1 944 . 1 1 80 80 PRO C C 13 177.571 0.300 . 1 . . . . . 80 PRO C . 11501 1 945 . 1 1 80 80 PRO CA C 13 65.032 0.300 . 1 . . . . . 80 PRO CA . 11501 1 946 . 1 1 80 80 PRO CB C 13 31.977 0.300 . 1 . . . . . 80 PRO CB . 11501 1 947 . 1 1 80 80 PRO CD C 13 50.926 0.300 . 1 . . . . . 80 PRO CD . 11501 1 948 . 1 1 80 80 PRO CG C 13 27.745 0.300 . 1 . . . . . 80 PRO CG . 11501 1 949 . 1 1 81 81 GLN H H 1 7.980 0.030 . 1 . . . . . 81 GLN H . 11501 1 950 . 1 1 81 81 GLN HA H 1 4.292 0.030 . 1 . . . . . 81 GLN HA . 11501 1 951 . 1 1 81 81 GLN HB2 H 1 2.284 0.030 . 2 . . . . . 81 GLN HB2 . 11501 1 952 . 1 1 81 81 GLN HB3 H 1 2.209 0.030 . 2 . . . . . 81 GLN HB3 . 11501 1 953 . 1 1 81 81 GLN HE21 H 1 6.829 0.030 . 2 . . . . . 81 GLN HE21 . 11501 1 954 . 1 1 81 81 GLN HE22 H 1 7.512 0.030 . 2 . . . . . 81 GLN HE22 . 11501 1 955 . 1 1 81 81 GLN HG2 H 1 2.416 0.030 . 2 . . . . . 81 GLN HG2 . 11501 1 956 . 1 1 81 81 GLN HG3 H 1 2.349 0.030 . 2 . . . . . 81 GLN HG3 . 11501 1 957 . 1 1 81 81 GLN C C 13 176.872 0.300 . 1 . . . . . 81 GLN C . 11501 1 958 . 1 1 81 81 GLN CA C 13 56.590 0.300 . 1 . . . . . 81 GLN CA . 11501 1 959 . 1 1 81 81 GLN CB C 13 27.264 0.300 . 1 . . . . . 81 GLN CB . 11501 1 960 . 1 1 81 81 GLN CG C 13 34.430 0.300 . 1 . . . . . 81 GLN CG . 11501 1 961 . 1 1 81 81 GLN N N 15 112.987 0.300 . 1 . . . . . 81 GLN N . 11501 1 962 . 1 1 81 81 GLN NE2 N 15 111.878 0.300 . 1 . . . . . 81 GLN NE2 . 11501 1 963 . 1 1 82 82 GLY H H 1 8.002 0.030 . 1 . . . . . 82 GLY H . 11501 1 964 . 1 1 82 82 GLY HA2 H 1 4.251 0.030 . 2 . . . . . 82 GLY HA2 . 11501 1 965 . 1 1 82 82 GLY HA3 H 1 3.670 0.030 . 2 . . . . . 82 GLY HA3 . 11501 1 966 . 1 1 82 82 GLY C C 13 174.654 0.300 . 1 . . . . . 82 GLY C . 11501 1 967 . 1 1 82 82 GLY CA C 13 45.465 0.300 . 1 . . . . . 82 GLY CA . 11501 1 968 . 1 1 82 82 GLY N N 15 106.350 0.300 . 1 . . . . . 82 GLY N . 11501 1 969 . 1 1 83 83 GLN H H 1 8.242 0.030 . 1 . . . . . 83 GLN H . 11501 1 970 . 1 1 83 83 GLN HA H 1 4.258 0.030 . 1 . . . . . 83 GLN HA . 11501 1 971 . 1 1 83 83 GLN HB2 H 1 1.979 0.030 . 2 . . . . . 83 GLN HB2 . 11501 1 972 . 1 1 83 83 GLN HB3 H 1 1.979 0.030 . 2 . . . . . 83 GLN HB3 . 11501 1 973 . 1 1 83 83 GLN HE21 H 1 6.885 0.030 . 2 . . . . . 83 GLN HE21 . 11501 1 974 . 1 1 83 83 GLN HE22 H 1 7.458 0.030 . 2 . . . . . 83 GLN HE22 . 11501 1 975 . 1 1 83 83 GLN HG2 H 1 2.425 0.030 . 2 . . . . . 83 GLN HG2 . 11501 1 976 . 1 1 83 83 GLN HG3 H 1 2.355 0.030 . 2 . . . . . 83 GLN HG3 . 11501 1 977 . 1 1 83 83 GLN C C 13 174.952 0.300 . 1 . . . . . 83 GLN C . 11501 1 978 . 1 1 83 83 GLN CA C 13 57.524 0.300 . 1 . . . . . 83 GLN CA . 11501 1 979 . 1 1 83 83 GLN CB C 13 28.971 0.300 . 1 . . . . . 83 GLN CB . 11501 1 980 . 1 1 83 83 GLN CG C 13 34.085 0.300 . 1 . . . . . 83 GLN CG . 11501 1 981 . 1 1 83 83 GLN N N 15 122.213 0.300 . 1 . . . . . 83 GLN N . 11501 1 982 . 1 1 83 83 GLN NE2 N 15 111.682 0.300 . 1 . . . . . 83 GLN NE2 . 11501 1 983 . 1 1 84 84 THR H H 1 8.159 0.030 . 1 . . . . . 84 THR H . 11501 1 984 . 1 1 84 84 THR HA H 1 5.691 0.030 . 1 . . . . . 84 THR HA . 11501 1 985 . 1 1 84 84 THR HB H 1 4.067 0.030 . 1 . . . . . 84 THR HB . 11501 1 986 . 1 1 84 84 THR HG21 H 1 1.241 0.030 . . . . . . . 84 THR HG2 . 11501 1 987 . 1 1 84 84 THR HG22 H 1 1.241 0.030 . . . . . . . 84 THR HG2 . 11501 1 988 . 1 1 84 84 THR HG23 H 1 1.241 0.030 . . . . . . . 84 THR HG2 . 11501 1 989 . 1 1 84 84 THR C C 13 173.843 0.300 . 1 . . . . . 84 THR C . 11501 1 990 . 1 1 84 84 THR CA C 13 60.330 0.300 . 1 . . . . . 84 THR CA . 11501 1 991 . 1 1 84 84 THR CB C 13 72.384 0.300 . 1 . . . . . 84 THR CB . 11501 1 992 . 1 1 84 84 THR CG2 C 13 21.069 0.300 . 1 . . . . . 84 THR CG2 . 11501 1 993 . 1 1 84 84 THR N N 15 115.464 0.300 . 1 . . . . . 84 THR N . 11501 1 994 . 1 1 85 85 PHE H H 1 9.151 0.030 . 1 . . . . . 85 PHE H . 11501 1 995 . 1 1 85 85 PHE HA H 1 5.302 0.030 . 1 . . . . . 85 PHE HA . 11501 1 996 . 1 1 85 85 PHE HB2 H 1 3.399 0.030 . 2 . . . . . 85 PHE HB2 . 11501 1 997 . 1 1 85 85 PHE HB3 H 1 2.644 0.030 . 2 . . . . . 85 PHE HB3 . 11501 1 998 . 1 1 85 85 PHE HD1 H 1 6.889 0.030 . 3 . . . . . 85 PHE HD1 . 11501 1 999 . 1 1 85 85 PHE HD2 H 1 6.889 0.030 . 3 . . . . . 85 PHE HD2 . 11501 1 1000 . 1 1 85 85 PHE HE1 H 1 6.839 0.030 . 3 . . . . . 85 PHE HE1 . 11501 1 1001 . 1 1 85 85 PHE HE2 H 1 6.839 0.030 . 3 . . . . . 85 PHE HE2 . 11501 1 1002 . 1 1 85 85 PHE HZ H 1 6.977 0.030 . 1 . . . . . 85 PHE HZ . 11501 1 1003 . 1 1 85 85 PHE C C 13 175.560 0.300 . 1 . . . . . 85 PHE C . 11501 1 1004 . 1 1 85 85 PHE CA C 13 56.137 0.300 . 1 . . . . . 85 PHE CA . 11501 1 1005 . 1 1 85 85 PHE CB C 13 43.008 0.300 . 1 . . . . . 85 PHE CB . 11501 1 1006 . 1 1 85 85 PHE CD1 C 13 131.380 0.300 . 3 . . . . . 85 PHE CD1 . 11501 1 1007 . 1 1 85 85 PHE CD2 C 13 131.380 0.300 . 3 . . . . . 85 PHE CD2 . 11501 1 1008 . 1 1 85 85 PHE CE1 C 13 131.180 0.300 . 3 . . . . . 85 PHE CE1 . 11501 1 1009 . 1 1 85 85 PHE CE2 C 13 131.180 0.300 . 3 . . . . . 85 PHE CE2 . 11501 1 1010 . 1 1 85 85 PHE CZ C 13 129.096 0.300 . 1 . . . . . 85 PHE CZ . 11501 1 1011 . 1 1 85 85 PHE N N 15 121.127 0.300 . 1 . . . . . 85 PHE N . 11501 1 1012 . 1 1 86 86 THR H H 1 8.853 0.030 . 1 . . . . . 86 THR H . 11501 1 1013 . 1 1 86 86 THR HA H 1 5.089 0.030 . 1 . . . . . 86 THR HA . 11501 1 1014 . 1 1 86 86 THR HB H 1 4.213 0.030 . 1 . . . . . 86 THR HB . 11501 1 1015 . 1 1 86 86 THR HG21 H 1 1.426 0.030 . . . . . . . 86 THR HG2 . 11501 1 1016 . 1 1 86 86 THR HG22 H 1 1.426 0.030 . . . . . . . 86 THR HG2 . 11501 1 1017 . 1 1 86 86 THR HG23 H 1 1.426 0.030 . . . . . . . 86 THR HG2 . 11501 1 1018 . 1 1 86 86 THR C C 13 174.019 0.300 . 1 . . . . . 86 THR C . 11501 1 1019 . 1 1 86 86 THR CA C 13 62.875 0.300 . 1 . . . . . 86 THR CA . 11501 1 1020 . 1 1 86 86 THR CB C 13 70.704 0.300 . 1 . . . . . 86 THR CB . 11501 1 1021 . 1 1 86 86 THR CG2 C 13 22.579 0.300 . 1 . . . . . 86 THR CG2 . 11501 1 1022 . 1 1 86 86 THR N N 15 117.764 0.300 . 1 . . . . . 86 THR N . 11501 1 1023 . 1 1 87 87 VAL H H 1 8.342 0.030 . 1 . . . . . 87 VAL H . 11501 1 1024 . 1 1 87 87 VAL HA H 1 5.662 0.030 . 1 . . . . . 87 VAL HA . 11501 1 1025 . 1 1 87 87 VAL HB H 1 2.391 0.030 . 1 . . . . . 87 VAL HB . 11501 1 1026 . 1 1 87 87 VAL HG11 H 1 1.188 0.030 . 2 . . . . . 87 VAL HG1 . 11501 1 1027 . 1 1 87 87 VAL HG12 H 1 1.188 0.030 . 2 . . . . . 87 VAL HG1 . 11501 1 1028 . 1 1 87 87 VAL HG13 H 1 1.188 0.030 . 2 . . . . . 87 VAL HG1 . 11501 1 1029 . 1 1 87 87 VAL HG21 H 1 0.917 0.030 . 2 . . . . . 87 VAL HG2 . 11501 1 1030 . 1 1 87 87 VAL HG22 H 1 0.917 0.030 . 2 . . . . . 87 VAL HG2 . 11501 1 1031 . 1 1 87 87 VAL HG23 H 1 0.917 0.030 . 2 . . . . . 87 VAL HG2 . 11501 1 1032 . 1 1 87 87 VAL C C 13 174.416 0.300 . 1 . . . . . 87 VAL C . 11501 1 1033 . 1 1 87 87 VAL CA C 13 59.391 0.300 . 1 . . . . . 87 VAL CA . 11501 1 1034 . 1 1 87 87 VAL CB C 13 35.307 0.300 . 1 . . . . . 87 VAL CB . 11501 1 1035 . 1 1 87 87 VAL CG1 C 13 22.245 0.300 . 2 . . . . . 87 VAL CG1 . 11501 1 1036 . 1 1 87 87 VAL CG2 C 13 19.999 0.300 . 2 . . . . . 87 VAL CG2 . 11501 1 1037 . 1 1 87 87 VAL N N 15 118.159 0.300 . 1 . . . . . 87 VAL N . 11501 1 1038 . 1 1 88 88 GLN H H 1 8.887 0.030 . 1 . . . . . 88 GLN H . 11501 1 1039 . 1 1 88 88 GLN HA H 1 4.561 0.030 . 1 . . . . . 88 GLN HA . 11501 1 1040 . 1 1 88 88 GLN HB2 H 1 1.894 0.030 . 2 . . . . . 88 GLN HB2 . 11501 1 1041 . 1 1 88 88 GLN HB3 H 1 1.681 0.030 . 2 . . . . . 88 GLN HB3 . 11501 1 1042 . 1 1 88 88 GLN HE21 H 1 6.737 0.030 . 2 . . . . . 88 GLN HE21 . 11501 1 1043 . 1 1 88 88 GLN HE22 H 1 7.432 0.030 . 2 . . . . . 88 GLN HE22 . 11501 1 1044 . 1 1 88 88 GLN HG2 H 1 2.011 0.030 . 2 . . . . . 88 GLN HG2 . 11501 1 1045 . 1 1 88 88 GLN HG3 H 1 2.011 0.030 . 2 . . . . . 88 GLN HG3 . 11501 1 1046 . 1 1 88 88 GLN C C 13 171.853 0.300 . 1 . . . . . 88 GLN C . 11501 1 1047 . 1 1 88 88 GLN CA C 13 54.314 0.300 . 1 . . . . . 88 GLN CA . 11501 1 1048 . 1 1 88 88 GLN CB C 13 32.102 0.300 . 1 . . . . . 88 GLN CB . 11501 1 1049 . 1 1 88 88 GLN CG C 13 32.622 0.300 . 1 . . . . . 88 GLN CG . 11501 1 1050 . 1 1 88 88 GLN N N 15 117.968 0.300 . 1 . . . . . 88 GLN N . 11501 1 1051 . 1 1 88 88 GLN NE2 N 15 110.743 0.300 . 1 . . . . . 88 GLN NE2 . 11501 1 1052 . 1 1 89 89 ARG H H 1 8.100 0.030 . 1 . . . . . 89 ARG H . 11501 1 1053 . 1 1 89 89 ARG HA H 1 3.167 0.030 . 1 . . . . . 89 ARG HA . 11501 1 1054 . 1 1 89 89 ARG HB2 H 1 0.429 0.030 . 2 . . . . . 89 ARG HB2 . 11501 1 1055 . 1 1 89 89 ARG HB3 H 1 -1.320 0.030 . 2 . . . . . 89 ARG HB3 . 11501 1 1056 . 1 1 89 89 ARG HD2 H 1 1.570 0.030 . 2 . . . . . 89 ARG HD2 . 11501 1 1057 . 1 1 89 89 ARG HD3 H 1 1.459 0.030 . 2 . . . . . 89 ARG HD3 . 11501 1 1058 . 1 1 89 89 ARG HE H 1 9.200 0.030 . 1 . . . . . 89 ARG HE . 11501 1 1059 . 1 1 89 89 ARG HG2 H 1 -0.010 0.030 . 2 . . . . . 89 ARG HG2 . 11501 1 1060 . 1 1 89 89 ARG HG3 H 1 -0.622 0.030 . 2 . . . . . 89 ARG HG3 . 11501 1 1061 . 1 1 89 89 ARG C C 13 174.099 0.300 . 1 . . . . . 89 ARG C . 11501 1 1062 . 1 1 89 89 ARG CA C 13 54.908 0.300 . 1 . . . . . 89 ARG CA . 11501 1 1063 . 1 1 89 89 ARG CB C 13 29.552 0.300 . 1 . . . . . 89 ARG CB . 11501 1 1064 . 1 1 89 89 ARG CD C 13 41.247 0.300 . 1 . . . . . 89 ARG CD . 11501 1 1065 . 1 1 89 89 ARG CG C 13 28.020 0.300 . 1 . . . . . 89 ARG CG . 11501 1 1066 . 1 1 89 89 ARG N N 15 125.669 0.300 . 1 . . . . . 89 ARG N . 11501 1 1067 . 1 1 89 89 ARG NE N 15 89.071 0.300 . 1 . . . . . 89 ARG NE . 11501 1 1068 . 1 1 90 90 LEU H H 1 8.029 0.030 . 1 . . . . . 90 LEU H . 11501 1 1069 . 1 1 90 90 LEU HA H 1 4.435 0.030 . 1 . . . . . 90 LEU HA . 11501 1 1070 . 1 1 90 90 LEU HB2 H 1 1.546 0.030 . 2 . . . . . 90 LEU HB2 . 11501 1 1071 . 1 1 90 90 LEU HB3 H 1 1.477 0.030 . 2 . . . . . 90 LEU HB3 . 11501 1 1072 . 1 1 90 90 LEU HD11 H 1 0.650 0.030 . 2 . . . . . 90 LEU HD1 . 11501 1 1073 . 1 1 90 90 LEU HD12 H 1 0.650 0.030 . 2 . . . . . 90 LEU HD1 . 11501 1 1074 . 1 1 90 90 LEU HD13 H 1 0.650 0.030 . 2 . . . . . 90 LEU HD1 . 11501 1 1075 . 1 1 90 90 LEU HD21 H 1 0.706 0.030 . 2 . . . . . 90 LEU HD2 . 11501 1 1076 . 1 1 90 90 LEU HD22 H 1 0.706 0.030 . 2 . . . . . 90 LEU HD2 . 11501 1 1077 . 1 1 90 90 LEU HD23 H 1 0.706 0.030 . 2 . . . . . 90 LEU HD2 . 11501 1 1078 . 1 1 90 90 LEU HG H 1 1.276 0.030 . 1 . . . . . 90 LEU HG . 11501 1 1079 . 1 1 90 90 LEU C C 13 175.446 0.300 . 1 . . . . . 90 LEU C . 11501 1 1080 . 1 1 90 90 LEU CA C 13 53.685 0.300 . 1 . . . . . 90 LEU CA . 11501 1 1081 . 1 1 90 90 LEU CB C 13 42.879 0.300 . 1 . . . . . 90 LEU CB . 11501 1 1082 . 1 1 90 90 LEU CD1 C 13 24.280 0.300 . 2 . . . . . 90 LEU CD1 . 11501 1 1083 . 1 1 90 90 LEU CD2 C 13 24.550 0.300 . 2 . . . . . 90 LEU CD2 . 11501 1 1084 . 1 1 90 90 LEU CG C 13 27.526 0.300 . 1 . . . . . 90 LEU CG . 11501 1 1085 . 1 1 90 90 LEU N N 15 130.232 0.300 . 1 . . . . . 90 LEU N . 11501 1 1086 . 1 1 91 91 VAL H H 1 8.250 0.030 . 1 . . . . . 91 VAL H . 11501 1 1087 . 1 1 91 91 VAL HA H 1 4.185 0.030 . 1 . . . . . 91 VAL HA . 11501 1 1088 . 1 1 91 91 VAL HB H 1 1.911 0.030 . 1 . . . . . 91 VAL HB . 11501 1 1089 . 1 1 91 91 VAL HG11 H 1 0.824 0.030 . 2 . . . . . 91 VAL HG1 . 11501 1 1090 . 1 1 91 91 VAL HG12 H 1 0.824 0.030 . 2 . . . . . 91 VAL HG1 . 11501 1 1091 . 1 1 91 91 VAL HG13 H 1 0.824 0.030 . 2 . . . . . 91 VAL HG1 . 11501 1 1092 . 1 1 91 91 VAL HG21 H 1 0.934 0.030 . 2 . . . . . 91 VAL HG2 . 11501 1 1093 . 1 1 91 91 VAL HG22 H 1 0.934 0.030 . 2 . . . . . 91 VAL HG2 . 11501 1 1094 . 1 1 91 91 VAL HG23 H 1 0.934 0.030 . 2 . . . . . 91 VAL HG2 . 11501 1 1095 . 1 1 91 91 VAL C C 13 176.793 0.300 . 1 . . . . . 91 VAL C . 11501 1 1096 . 1 1 91 91 VAL CA C 13 62.460 0.300 . 1 . . . . . 91 VAL CA . 11501 1 1097 . 1 1 91 91 VAL CB C 13 32.099 0.300 . 1 . . . . . 91 VAL CB . 11501 1 1098 . 1 1 91 91 VAL CG1 C 13 21.659 0.300 . 2 . . . . . 91 VAL CG1 . 11501 1 1099 . 1 1 91 91 VAL CG2 C 13 21.502 0.300 . 2 . . . . . 91 VAL CG2 . 11501 1 1100 . 1 1 91 91 VAL N N 15 124.240 0.300 . 1 . . . . . 91 VAL N . 11501 1 1101 . 1 1 92 92 LYS H H 1 8.307 0.030 . 1 . . . . . 92 LYS H . 11501 1 1102 . 1 1 92 92 LYS HA H 1 4.247 0.030 . 1 . . . . . 92 LYS HA . 11501 1 1103 . 1 1 92 92 LYS HB2 H 1 1.731 0.030 . 2 . . . . . 92 LYS HB2 . 11501 1 1104 . 1 1 92 92 LYS HB3 H 1 1.393 0.030 . 2 . . . . . 92 LYS HB3 . 11501 1 1105 . 1 1 92 92 LYS HD2 H 1 1.488 0.030 . 2 . . . . . 92 LYS HD2 . 11501 1 1106 . 1 1 92 92 LYS HD3 H 1 1.488 0.030 . 2 . . . . . 92 LYS HD3 . 11501 1 1107 . 1 1 92 92 LYS HE2 H 1 2.770 0.030 . 2 . . . . . 92 LYS HE2 . 11501 1 1108 . 1 1 92 92 LYS HE3 H 1 2.770 0.030 . 2 . . . . . 92 LYS HE3 . 11501 1 1109 . 1 1 92 92 LYS HG2 H 1 1.192 0.030 . 2 . . . . . 92 LYS HG2 . 11501 1 1110 . 1 1 92 92 LYS HG3 H 1 1.140 0.030 . 2 . . . . . 92 LYS HG3 . 11501 1 1111 . 1 1 92 92 LYS C C 13 175.833 0.300 . 1 . . . . . 92 LYS C . 11501 1 1112 . 1 1 92 92 LYS CA C 13 56.201 0.300 . 1 . . . . . 92 LYS CA . 11501 1 1113 . 1 1 92 92 LYS CB C 13 33.261 0.300 . 1 . . . . . 92 LYS CB . 11501 1 1114 . 1 1 92 92 LYS CD C 13 29.014 0.300 . 1 . . . . . 92 LYS CD . 11501 1 1115 . 1 1 92 92 LYS CE C 13 42.074 0.300 . 1 . . . . . 92 LYS CE . 11501 1 1116 . 1 1 92 92 LYS CG C 13 25.008 0.300 . 1 . . . . . 92 LYS CG . 11501 1 1117 . 1 1 92 92 LYS N N 15 127.238 0.300 . 1 . . . . . 92 LYS N . 11501 1 1118 . 1 1 93 93 ALA H H 1 8.250 0.030 . 1 . . . . . 93 ALA H . 11501 1 1119 . 1 1 93 93 ALA HA H 1 4.439 0.030 . 1 . . . . . 93 ALA HA . 11501 1 1120 . 1 1 93 93 ALA HB1 H 1 1.392 0.030 . 1 . . . . . 93 ALA HB . 11501 1 1121 . 1 1 93 93 ALA HB2 H 1 1.392 0.030 . 1 . . . . . 93 ALA HB . 11501 1 1122 . 1 1 93 93 ALA HB3 H 1 1.392 0.030 . 1 . . . . . 93 ALA HB . 11501 1 1123 . 1 1 93 93 ALA C C 13 177.180 0.300 . 1 . . . . . 93 ALA C . 11501 1 1124 . 1 1 93 93 ALA CA C 13 52.191 0.300 . 1 . . . . . 93 ALA CA . 11501 1 1125 . 1 1 93 93 ALA CB C 13 19.823 0.300 . 1 . . . . . 93 ALA CB . 11501 1 1126 . 1 1 93 93 ALA N N 15 124.062 0.300 . 1 . . . . . 93 ALA N . 11501 1 1127 . 1 1 94 94 SER H H 1 8.323 0.030 . 1 . . . . . 94 SER H . 11501 1 1128 . 1 1 94 94 SER HA H 1 4.465 0.030 . 1 . . . . . 94 SER HA . 11501 1 1129 . 1 1 94 94 SER HB2 H 1 3.852 0.030 . 2 . . . . . 94 SER HB2 . 11501 1 1130 . 1 1 94 94 SER HB3 H 1 3.852 0.030 . 2 . . . . . 94 SER HB3 . 11501 1 1131 . 1 1 94 94 SER C C 13 174.601 0.300 . 1 . . . . . 94 SER C . 11501 1 1132 . 1 1 94 94 SER CA C 13 58.457 0.300 . 1 . . . . . 94 SER CA . 11501 1 1133 . 1 1 94 94 SER CB C 13 64.136 0.300 . 1 . . . . . 94 SER CB . 11501 1 1134 . 1 1 94 94 SER N N 15 115.157 0.300 . 1 . . . . . 94 SER N . 11501 1 1135 . 1 1 95 95 GLY H H 1 8.192 0.030 . 1 . . . . . 95 GLY H . 11501 1 1136 . 1 1 95 95 GLY HA2 H 1 4.093 0.030 . 2 . . . . . 95 GLY HA2 . 11501 1 1137 . 1 1 95 95 GLY HA3 H 1 4.000 0.030 . 2 . . . . . 95 GLY HA3 . 11501 1 1138 . 1 1 95 95 GLY C C 13 171.837 0.300 . 1 . . . . . 95 GLY C . 11501 1 1139 . 1 1 95 95 GLY CA C 13 44.666 0.300 . 1 . . . . . 95 GLY CA . 11501 1 1140 . 1 1 95 95 GLY N N 15 110.480 0.300 . 1 . . . . . 95 GLY N . 11501 1 1141 . 1 1 96 96 PRO HA H 1 4.458 0.030 . 1 . . . . . 96 PRO HA . 11501 1 1142 . 1 1 96 96 PRO HB2 H 1 2.267 0.030 . 2 . . . . . 96 PRO HB2 . 11501 1 1143 . 1 1 96 96 PRO HB3 H 1 1.959 0.030 . 2 . . . . . 96 PRO HB3 . 11501 1 1144 . 1 1 96 96 PRO HD2 H 1 3.558 0.030 . 2 . . . . . 96 PRO HD2 . 11501 1 1145 . 1 1 96 96 PRO HD3 H 1 3.529 0.030 . 2 . . . . . 96 PRO HD3 . 11501 1 1146 . 1 1 96 96 PRO HG2 H 1 1.990 0.030 . 2 . . . . . 96 PRO HG2 . 11501 1 1147 . 1 1 96 96 PRO HG3 H 1 1.990 0.030 . 2 . . . . . 96 PRO HG3 . 11501 1 1148 . 1 1 96 96 PRO CA C 13 63.259 0.300 . 1 . . . . . 96 PRO CA . 11501 1 1149 . 1 1 96 96 PRO CB C 13 32.166 0.300 . 1 . . . . . 96 PRO CB . 11501 1 1150 . 1 1 96 96 PRO CD C 13 49.760 0.300 . 1 . . . . . 96 PRO CD . 11501 1 1151 . 1 1 96 96 PRO CG C 13 27.143 0.300 . 1 . . . . . 96 PRO CG . 11501 1 stop_ save_