data_11500 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11500 _Entry.Title ; solution structure of PARP11 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 . . . . 11500 2 Yutaka Muto . . . . 11500 3 Makoto Inoue . . . . 11500 4 Takanori Kigawa . . . . 11500 5 Mikako Shirouzu . . . . 11500 6 Takaho Terada . . . . 11500 7 Shigeyuki Yokoyama . . . . 11500 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11500 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 428 11500 '15N chemical shifts' 100 11500 '1H chemical shifts' 641 11500 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 . 11500 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11472 'The same citation' 11500 BMRB 11499 'The same citation' 11500 BMRB 11501 'The same citation' 11500 PDB 2DK6 'NMR structure' 11500 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11500 _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 . . . . 11500 1 2 Kengo Tsuda . . . . 11500 1 3 Mari Takahashi . . . . 11500 1 4 Kanako Kuwasako . . . . 11500 1 5 Takano Terada . . . . 11500 1 6 Mikako Shirouzu . . . . 11500 1 7 Satoru Watanabe . . . . 11500 1 8 Takanori Kigawa . . . . 11500 1 9 Naohiro Kobayashi . . . . 11500 1 10 Peter Guntert . . . . 11500 1 11 Shigeyuki Yokoyama . . . . 11500 1 12 Yutaka Muto . . . . 11500 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11500 _Assembly.ID 1 _Assembly.Name 'PARP11 WWE domain' _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 WWE 1 $PARP11 A . yes native no no . . . 11500 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 2DK6 . . 'solution NMR' . . . 11500 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PARP11 _Entity.Sf_category entity _Entity.Sf_framecode PARP11 _Entity.Entry_ID 11500 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PARP11 _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 ; GSSGSSGNEVDDMDTSDTQW GWFYLAECGKWHMFQPDTNS QCSVSSEDIEKSFKTNPCGS ISFTTSKFSYKIDFAEMKQM NLTTGKQRLIKRAPFSSGPS SG ; _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 102 _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 . 11500 1 2 . SER . 11500 1 3 . SER . 11500 1 4 . GLY . 11500 1 5 . SER . 11500 1 6 . SER . 11500 1 7 . GLY . 11500 1 8 . ASN . 11500 1 9 . GLU . 11500 1 10 . VAL . 11500 1 11 . ASP . 11500 1 12 . ASP . 11500 1 13 . MET . 11500 1 14 . ASP . 11500 1 15 . THR . 11500 1 16 . SER . 11500 1 17 . ASP . 11500 1 18 . THR . 11500 1 19 . GLN . 11500 1 20 . TRP . 11500 1 21 . GLY . 11500 1 22 . TRP . 11500 1 23 . PHE . 11500 1 24 . TYR . 11500 1 25 . LEU . 11500 1 26 . ALA . 11500 1 27 . GLU . 11500 1 28 . CYS . 11500 1 29 . GLY . 11500 1 30 . LYS . 11500 1 31 . TRP . 11500 1 32 . HIS . 11500 1 33 . MET . 11500 1 34 . PHE . 11500 1 35 . GLN . 11500 1 36 . PRO . 11500 1 37 . ASP . 11500 1 38 . THR . 11500 1 39 . ASN . 11500 1 40 . SER . 11500 1 41 . GLN . 11500 1 42 . CYS . 11500 1 43 . SER . 11500 1 44 . VAL . 11500 1 45 . SER . 11500 1 46 . SER . 11500 1 47 . GLU . 11500 1 48 . ASP . 11500 1 49 . ILE . 11500 1 50 . GLU . 11500 1 51 . LYS . 11500 1 52 . SER . 11500 1 53 . PHE . 11500 1 54 . LYS . 11500 1 55 . THR . 11500 1 56 . ASN . 11500 1 57 . PRO . 11500 1 58 . CYS . 11500 1 59 . GLY . 11500 1 60 . SER . 11500 1 61 . ILE . 11500 1 62 . SER . 11500 1 63 . PHE . 11500 1 64 . THR . 11500 1 65 . THR . 11500 1 66 . SER . 11500 1 67 . LYS . 11500 1 68 . PHE . 11500 1 69 . SER . 11500 1 70 . TYR . 11500 1 71 . LYS . 11500 1 72 . ILE . 11500 1 73 . ASP . 11500 1 74 . PHE . 11500 1 75 . ALA . 11500 1 76 . GLU . 11500 1 77 . MET . 11500 1 78 . LYS . 11500 1 79 . GLN . 11500 1 80 . MET . 11500 1 81 . ASN . 11500 1 82 . LEU . 11500 1 83 . THR . 11500 1 84 . THR . 11500 1 85 . GLY . 11500 1 86 . LYS . 11500 1 87 . GLN . 11500 1 88 . ARG . 11500 1 89 . LEU . 11500 1 90 . ILE . 11500 1 91 . LYS . 11500 1 92 . ARG . 11500 1 93 . ALA . 11500 1 94 . PRO . 11500 1 95 . PHE . 11500 1 96 . SER . 11500 1 97 . SER . 11500 1 98 . GLY . 11500 1 99 . PRO . 11500 1 100 . SER . 11500 1 101 . SER . 11500 1 102 . GLY . 11500 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 11500 1 . SER 2 2 11500 1 . SER 3 3 11500 1 . GLY 4 4 11500 1 . SER 5 5 11500 1 . SER 6 6 11500 1 . GLY 7 7 11500 1 . ASN 8 8 11500 1 . GLU 9 9 11500 1 . VAL 10 10 11500 1 . ASP 11 11 11500 1 . ASP 12 12 11500 1 . MET 13 13 11500 1 . ASP 14 14 11500 1 . THR 15 15 11500 1 . SER 16 16 11500 1 . ASP 17 17 11500 1 . THR 18 18 11500 1 . GLN 19 19 11500 1 . TRP 20 20 11500 1 . GLY 21 21 11500 1 . TRP 22 22 11500 1 . PHE 23 23 11500 1 . TYR 24 24 11500 1 . LEU 25 25 11500 1 . ALA 26 26 11500 1 . GLU 27 27 11500 1 . CYS 28 28 11500 1 . GLY 29 29 11500 1 . LYS 30 30 11500 1 . TRP 31 31 11500 1 . HIS 32 32 11500 1 . MET 33 33 11500 1 . PHE 34 34 11500 1 . GLN 35 35 11500 1 . PRO 36 36 11500 1 . ASP 37 37 11500 1 . THR 38 38 11500 1 . ASN 39 39 11500 1 . SER 40 40 11500 1 . GLN 41 41 11500 1 . CYS 42 42 11500 1 . SER 43 43 11500 1 . VAL 44 44 11500 1 . SER 45 45 11500 1 . SER 46 46 11500 1 . GLU 47 47 11500 1 . ASP 48 48 11500 1 . ILE 49 49 11500 1 . GLU 50 50 11500 1 . LYS 51 51 11500 1 . SER 52 52 11500 1 . PHE 53 53 11500 1 . LYS 54 54 11500 1 . THR 55 55 11500 1 . ASN 56 56 11500 1 . PRO 57 57 11500 1 . CYS 58 58 11500 1 . GLY 59 59 11500 1 . SER 60 60 11500 1 . ILE 61 61 11500 1 . SER 62 62 11500 1 . PHE 63 63 11500 1 . THR 64 64 11500 1 . THR 65 65 11500 1 . SER 66 66 11500 1 . LYS 67 67 11500 1 . PHE 68 68 11500 1 . SER 69 69 11500 1 . TYR 70 70 11500 1 . LYS 71 71 11500 1 . ILE 72 72 11500 1 . ASP 73 73 11500 1 . PHE 74 74 11500 1 . ALA 75 75 11500 1 . GLU 76 76 11500 1 . MET 77 77 11500 1 . LYS 78 78 11500 1 . GLN 79 79 11500 1 . MET 80 80 11500 1 . ASN 81 81 11500 1 . LEU 82 82 11500 1 . THR 83 83 11500 1 . THR 84 84 11500 1 . GLY 85 85 11500 1 . LYS 86 86 11500 1 . GLN 87 87 11500 1 . ARG 88 88 11500 1 . LEU 89 89 11500 1 . ILE 90 90 11500 1 . LYS 91 91 11500 1 . ARG 92 92 11500 1 . ALA 93 93 11500 1 . PRO 94 94 11500 1 . PHE 95 95 11500 1 . SER 96 96 11500 1 . SER 97 97 11500 1 . GLY 98 98 11500 1 . PRO 99 99 11500 1 . SER 100 100 11500 1 . SER 101 101 11500 1 . GLY 102 102 11500 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 11500 _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 $PARP11 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 11500 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 11500 _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 $PARP11 . 'recombinant technology' 'E. coli - cell free' 'E. coli' . 562 Escherichia coli . . . . . . P-000001 . . . 11500 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11500 _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 PARP11 '[U-99% 13C; U-99% 15N]' . . 1 $PARP11 . protein 1.0 . . mM . . . . 11500 1 2 H2O . . . . . . solvent 90 . . % . . . . 11500 1 3 D2O . . . . . . solvent 10 . . % . . . . 11500 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 11500 _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 11500 1 pH 7.0 . pH 11500 1 pressure 1 . atm 11500 1 temperature 298 . K 11500 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11500 _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' . . 11500 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11500 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11500 _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' . . 11500 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11500 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11500 _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' . . 11500 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11500 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11500 _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. Kobayahsi' . . 11500 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11500 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11500 _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' . . 11500 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11500 5 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 11500 _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' . . 11500 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11500 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 11500 _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 11500 _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 . . . 11500 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 11500 _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 . . . . . . . . . . . . . . . . 11500 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11500 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 11500 _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 . . . . . 11500 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 11500 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 11500 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 11500 _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' . . . 11500 1 2 '3D 1H-13C NOESY' . . . 11500 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 6 6 SER HA H 1 4.470 0.030 . 1 . . . . . 6 SER HA . 11500 1 2 . 1 1 6 6 SER HB2 H 1 3.889 0.030 . 2 . . . . . 6 SER HB2 . 11500 1 3 . 1 1 6 6 SER HB3 H 1 3.889 0.030 . 2 . . . . . 6 SER HB3 . 11500 1 4 . 1 1 6 6 SER C C 13 174.999 0.300 . 1 . . . . . 6 SER C . 11500 1 5 . 1 1 6 6 SER CA C 13 58.650 0.300 . 1 . . . . . 6 SER CA . 11500 1 6 . 1 1 6 6 SER CB C 13 64.026 0.300 . 1 . . . . . 6 SER CB . 11500 1 7 . 1 1 7 7 GLY H H 1 8.443 0.030 . 1 . . . . . 7 GLY H . 11500 1 8 . 1 1 7 7 GLY HA2 H 1 3.996 0.030 . 2 . . . . . 7 GLY HA2 . 11500 1 9 . 1 1 7 7 GLY HA3 H 1 3.918 0.030 . 2 . . . . . 7 GLY HA3 . 11500 1 10 . 1 1 7 7 GLY C C 13 173.832 0.300 . 1 . . . . . 7 GLY C . 11500 1 11 . 1 1 7 7 GLY CA C 13 45.416 0.300 . 1 . . . . . 7 GLY CA . 11500 1 12 . 1 1 7 7 GLY N N 15 110.810 0.300 . 1 . . . . . 7 GLY N . 11500 1 13 . 1 1 8 8 ASN H H 1 8.296 0.030 . 1 . . . . . 8 ASN H . 11500 1 14 . 1 1 8 8 ASN HA H 1 4.719 0.030 . 1 . . . . . 8 ASN HA . 11500 1 15 . 1 1 8 8 ASN HB2 H 1 2.789 0.030 . 2 . . . . . 8 ASN HB2 . 11500 1 16 . 1 1 8 8 ASN HB3 H 1 2.676 0.030 . 2 . . . . . 8 ASN HB3 . 11500 1 17 . 1 1 8 8 ASN HD21 H 1 6.882 0.030 . 2 . . . . . 8 ASN HD21 . 11500 1 18 . 1 1 8 8 ASN HD22 H 1 7.551 0.030 . 2 . . . . . 8 ASN HD22 . 11500 1 19 . 1 1 8 8 ASN C C 13 175.172 0.300 . 1 . . . . . 8 ASN C . 11500 1 20 . 1 1 8 8 ASN CA C 13 53.146 0.300 . 1 . . . . . 8 ASN CA . 11500 1 21 . 1 1 8 8 ASN CB C 13 39.106 0.300 . 1 . . . . . 8 ASN CB . 11500 1 22 . 1 1 8 8 ASN N N 15 118.536 0.300 . 1 . . . . . 8 ASN N . 11500 1 23 . 1 1 8 8 ASN ND2 N 15 113.031 0.300 . 1 . . . . . 8 ASN ND2 . 11500 1 24 . 1 1 9 9 GLU H H 1 8.545 0.030 . 1 . . . . . 9 GLU H . 11500 1 25 . 1 1 9 9 GLU HA H 1 4.246 0.030 . 1 . . . . . 9 GLU HA . 11500 1 26 . 1 1 9 9 GLU HB2 H 1 2.014 0.030 . 2 . . . . . 9 GLU HB2 . 11500 1 27 . 1 1 9 9 GLU HB3 H 1 1.911 0.030 . 2 . . . . . 9 GLU HB3 . 11500 1 28 . 1 1 9 9 GLU HG2 H 1 2.237 0.030 . 2 . . . . . 9 GLU HG2 . 11500 1 29 . 1 1 9 9 GLU HG3 H 1 2.237 0.030 . 2 . . . . . 9 GLU HG3 . 11500 1 30 . 1 1 9 9 GLU C C 13 176.535 0.300 . 1 . . . . . 9 GLU C . 11500 1 31 . 1 1 9 9 GLU CA C 13 57.133 0.300 . 1 . . . . . 9 GLU CA . 11500 1 32 . 1 1 9 9 GLU CB C 13 29.944 0.300 . 1 . . . . . 9 GLU CB . 11500 1 33 . 1 1 9 9 GLU CG C 13 36.328 0.300 . 1 . . . . . 9 GLU CG . 11500 1 34 . 1 1 9 9 GLU N N 15 121.309 0.300 . 1 . . . . . 9 GLU N . 11500 1 35 . 1 1 10 10 VAL H H 1 8.105 0.030 . 1 . . . . . 10 VAL H . 11500 1 36 . 1 1 10 10 VAL HA H 1 4.086 0.030 . 1 . . . . . 10 VAL HA . 11500 1 37 . 1 1 10 10 VAL HB H 1 2.035 0.030 . 1 . . . . . 10 VAL HB . 11500 1 38 . 1 1 10 10 VAL HG11 H 1 0.867 0.030 . 2 . . . . . 10 VAL HG1 . 11500 1 39 . 1 1 10 10 VAL HG12 H 1 0.867 0.030 . 2 . . . . . 10 VAL HG1 . 11500 1 40 . 1 1 10 10 VAL HG13 H 1 0.867 0.030 . 2 . . . . . 10 VAL HG1 . 11500 1 41 . 1 1 10 10 VAL HG21 H 1 0.879 0.030 . 2 . . . . . 10 VAL HG2 . 11500 1 42 . 1 1 10 10 VAL HG22 H 1 0.879 0.030 . 2 . . . . . 10 VAL HG2 . 11500 1 43 . 1 1 10 10 VAL HG23 H 1 0.879 0.030 . 2 . . . . . 10 VAL HG2 . 11500 1 44 . 1 1 10 10 VAL C C 13 175.837 0.300 . 1 . . . . . 10 VAL C . 11500 1 45 . 1 1 10 10 VAL CA C 13 62.242 0.300 . 1 . . . . . 10 VAL CA . 11500 1 46 . 1 1 10 10 VAL CB C 13 32.912 0.300 . 1 . . . . . 10 VAL CB . 11500 1 47 . 1 1 10 10 VAL CG1 C 13 20.410 0.300 . 2 . . . . . 10 VAL CG1 . 11500 1 48 . 1 1 10 10 VAL CG2 C 13 21.232 0.300 . 2 . . . . . 10 VAL CG2 . 11500 1 49 . 1 1 10 10 VAL N N 15 119.860 0.300 . 1 . . . . . 10 VAL N . 11500 1 50 . 1 1 11 11 ASP H H 1 8.317 0.030 . 1 . . . . . 11 ASP H . 11500 1 51 . 1 1 11 11 ASP HA H 1 4.573 0.030 . 1 . . . . . 11 ASP HA . 11500 1 52 . 1 1 11 11 ASP HB2 H 1 2.665 0.030 . 2 . . . . . 11 ASP HB2 . 11500 1 53 . 1 1 11 11 ASP HB3 H 1 2.550 0.030 . 2 . . . . . 11 ASP HB3 . 11500 1 54 . 1 1 11 11 ASP C C 13 175.973 0.300 . 1 . . . . . 11 ASP C . 11500 1 55 . 1 1 11 11 ASP CA C 13 54.430 0.300 . 1 . . . . . 11 ASP CA . 11500 1 56 . 1 1 11 11 ASP CB C 13 41.434 0.300 . 1 . . . . . 11 ASP CB . 11500 1 57 . 1 1 11 11 ASP N N 15 123.798 0.300 . 1 . . . . . 11 ASP N . 11500 1 58 . 1 1 12 12 ASP H H 1 8.241 0.030 . 1 . . . . . 12 ASP H . 11500 1 59 . 1 1 12 12 ASP HA H 1 4.542 0.030 . 1 . . . . . 12 ASP HA . 11500 1 60 . 1 1 12 12 ASP HB2 H 1 2.647 0.030 . 2 . . . . . 12 ASP HB2 . 11500 1 61 . 1 1 12 12 ASP HB3 H 1 2.582 0.030 . 2 . . . . . 12 ASP HB3 . 11500 1 62 . 1 1 12 12 ASP C C 13 176.297 0.300 . 1 . . . . . 12 ASP C . 11500 1 63 . 1 1 12 12 ASP CA C 13 54.480 0.300 . 1 . . . . . 12 ASP CA . 11500 1 64 . 1 1 12 12 ASP CB C 13 41.056 0.300 . 1 . . . . . 12 ASP CB . 11500 1 65 . 1 1 12 12 ASP N N 15 121.013 0.300 . 1 . . . . . 12 ASP N . 11500 1 66 . 1 1 13 13 MET H H 1 8.248 0.030 . 1 . . . . . 13 MET H . 11500 1 67 . 1 1 13 13 MET HA H 1 4.387 0.030 . 1 . . . . . 13 MET HA . 11500 1 68 . 1 1 13 13 MET HB2 H 1 2.044 0.030 . 2 . . . . . 13 MET HB2 . 11500 1 69 . 1 1 13 13 MET HB3 H 1 1.992 0.030 . 2 . . . . . 13 MET HB3 . 11500 1 70 . 1 1 13 13 MET HE1 H 1 2.022 0.030 . . . . . . . 13 MET HE . 11500 1 71 . 1 1 13 13 MET HE2 H 1 2.022 0.030 . . . . . . . 13 MET HE . 11500 1 72 . 1 1 13 13 MET HE3 H 1 2.022 0.030 . . . . . . . 13 MET HE . 11500 1 73 . 1 1 13 13 MET HG2 H 1 2.549 0.030 . 2 . . . . . 13 MET HG2 . 11500 1 74 . 1 1 13 13 MET HG3 H 1 2.466 0.030 . 2 . . . . . 13 MET HG3 . 11500 1 75 . 1 1 13 13 MET C C 13 176.084 0.300 . 1 . . . . . 13 MET C . 11500 1 76 . 1 1 13 13 MET CA C 13 55.757 0.300 . 1 . . . . . 13 MET CA . 11500 1 77 . 1 1 13 13 MET CB C 13 32.924 0.300 . 1 . . . . . 13 MET CB . 11500 1 78 . 1 1 13 13 MET CE C 13 16.943 0.300 . 1 . . . . . 13 MET CE . 11500 1 79 . 1 1 13 13 MET CG C 13 32.044 0.300 . 1 . . . . . 13 MET CG . 11500 1 80 . 1 1 13 13 MET N N 15 120.114 0.300 . 1 . . . . . 13 MET N . 11500 1 81 . 1 1 14 14 ASP H H 1 8.382 0.030 . 1 . . . . . 14 ASP H . 11500 1 82 . 1 1 14 14 ASP HA H 1 4.656 0.030 . 1 . . . . . 14 ASP HA . 11500 1 83 . 1 1 14 14 ASP HB2 H 1 2.750 0.030 . 2 . . . . . 14 ASP HB2 . 11500 1 84 . 1 1 14 14 ASP HB3 H 1 2.621 0.030 . 2 . . . . . 14 ASP HB3 . 11500 1 85 . 1 1 14 14 ASP C C 13 176.723 0.300 . 1 . . . . . 14 ASP C . 11500 1 86 . 1 1 14 14 ASP CA C 13 54.530 0.300 . 1 . . . . . 14 ASP CA . 11500 1 87 . 1 1 14 14 ASP CB C 13 41.165 0.300 . 1 . . . . . 14 ASP CB . 11500 1 88 . 1 1 14 14 ASP N N 15 121.691 0.300 . 1 . . . . . 14 ASP N . 11500 1 89 . 1 1 15 15 THR H H 1 8.159 0.030 . 1 . . . . . 15 THR H . 11500 1 90 . 1 1 15 15 THR HA H 1 4.398 0.030 . 1 . . . . . 15 THR HA . 11500 1 91 . 1 1 15 15 THR HB H 1 4.340 0.030 . 1 . . . . . 15 THR HB . 11500 1 92 . 1 1 15 15 THR HG21 H 1 1.151 0.030 . . . . . . . 15 THR HG2 . 11500 1 93 . 1 1 15 15 THR HG22 H 1 1.151 0.030 . . . . . . . 15 THR HG2 . 11500 1 94 . 1 1 15 15 THR HG23 H 1 1.151 0.030 . . . . . . . 15 THR HG2 . 11500 1 95 . 1 1 15 15 THR C C 13 175.094 0.300 . 1 . . . . . 15 THR C . 11500 1 96 . 1 1 15 15 THR CA C 13 61.540 0.300 . 1 . . . . . 15 THR CA . 11500 1 97 . 1 1 15 15 THR CB C 13 69.547 0.300 . 1 . . . . . 15 THR CB . 11500 1 98 . 1 1 15 15 THR CG2 C 13 21.516 0.300 . 1 . . . . . 15 THR CG2 . 11500 1 99 . 1 1 15 15 THR N N 15 114.568 0.300 . 1 . . . . . 15 THR N . 11500 1 100 . 1 1 16 16 SER H H 1 8.391 0.030 . 1 . . . . . 16 SER H . 11500 1 101 . 1 1 16 16 SER HA H 1 4.384 0.030 . 1 . . . . . 16 SER HA . 11500 1 102 . 1 1 16 16 SER HB2 H 1 3.889 0.030 . 2 . . . . . 16 SER HB2 . 11500 1 103 . 1 1 16 16 SER HB3 H 1 3.889 0.030 . 2 . . . . . 16 SER HB3 . 11500 1 104 . 1 1 16 16 SER C C 13 174.430 0.300 . 1 . . . . . 16 SER C . 11500 1 105 . 1 1 16 16 SER CA C 13 59.187 0.300 . 1 . . . . . 16 SER CA . 11500 1 106 . 1 1 16 16 SER CB C 13 63.875 0.300 . 1 . . . . . 16 SER CB . 11500 1 107 . 1 1 16 16 SER N N 15 118.308 0.300 . 1 . . . . . 16 SER N . 11500 1 108 . 1 1 17 17 ASP H H 1 8.380 0.030 . 1 . . . . . 17 ASP H . 11500 1 109 . 1 1 17 17 ASP HA H 1 4.656 0.030 . 1 . . . . . 17 ASP HA . 11500 1 110 . 1 1 17 17 ASP HB2 H 1 2.751 0.030 . 2 . . . . . 17 ASP HB2 . 11500 1 111 . 1 1 17 17 ASP HB3 H 1 2.617 0.030 . 2 . . . . . 17 ASP HB3 . 11500 1 112 . 1 1 17 17 ASP C C 13 176.049 0.300 . 1 . . . . . 17 ASP C . 11500 1 113 . 1 1 17 17 ASP CA C 13 54.404 0.300 . 1 . . . . . 17 ASP CA . 11500 1 114 . 1 1 17 17 ASP CB C 13 41.226 0.300 . 1 . . . . . 17 ASP CB . 11500 1 115 . 1 1 17 17 ASP N N 15 121.933 0.300 . 1 . . . . . 17 ASP N . 11500 1 116 . 1 1 18 18 THR H H 1 7.880 0.030 . 1 . . . . . 18 THR H . 11500 1 117 . 1 1 18 18 THR HA H 1 4.073 0.030 . 1 . . . . . 18 THR HA . 11500 1 118 . 1 1 18 18 THR HB H 1 3.805 0.030 . 1 . . . . . 18 THR HB . 11500 1 119 . 1 1 18 18 THR HG21 H 1 0.531 0.030 . . . . . . . 18 THR HG2 . 11500 1 120 . 1 1 18 18 THR HG22 H 1 0.531 0.030 . . . . . . . 18 THR HG2 . 11500 1 121 . 1 1 18 18 THR HG23 H 1 0.531 0.030 . . . . . . . 18 THR HG2 . 11500 1 122 . 1 1 18 18 THR C C 13 173.457 0.300 . 1 . . . . . 18 THR C . 11500 1 123 . 1 1 18 18 THR CA C 13 62.641 0.300 . 1 . . . . . 18 THR CA . 11500 1 124 . 1 1 18 18 THR CB C 13 70.000 0.300 . 1 . . . . . 18 THR CB . 11500 1 125 . 1 1 18 18 THR CG2 C 13 20.984 0.300 . 1 . . . . . 18 THR CG2 . 11500 1 126 . 1 1 18 18 THR N N 15 115.935 0.300 . 1 . . . . . 18 THR N . 11500 1 127 . 1 1 19 19 GLN H H 1 8.200 0.030 . 1 . . . . . 19 GLN H . 11500 1 128 . 1 1 19 19 GLN HA H 1 4.400 0.030 . 1 . . . . . 19 GLN HA . 11500 1 129 . 1 1 19 19 GLN HB2 H 1 1.849 0.030 . 2 . . . . . 19 GLN HB2 . 11500 1 130 . 1 1 19 19 GLN HB3 H 1 1.650 0.030 . 2 . . . . . 19 GLN HB3 . 11500 1 131 . 1 1 19 19 GLN HE21 H 1 6.736 0.030 . 2 . . . . . 19 GLN HE21 . 11500 1 132 . 1 1 19 19 GLN HE22 H 1 7.318 0.030 . 2 . . . . . 19 GLN HE22 . 11500 1 133 . 1 1 19 19 GLN HG2 H 1 2.161 0.030 . 2 . . . . . 19 GLN HG2 . 11500 1 134 . 1 1 19 19 GLN HG3 H 1 2.121 0.030 . 2 . . . . . 19 GLN HG3 . 11500 1 135 . 1 1 19 19 GLN C C 13 174.447 0.300 . 1 . . . . . 19 GLN C . 11500 1 136 . 1 1 19 19 GLN CA C 13 54.805 0.300 . 1 . . . . . 19 GLN CA . 11500 1 137 . 1 1 19 19 GLN CB C 13 29.998 0.300 . 1 . . . . . 19 GLN CB . 11500 1 138 . 1 1 19 19 GLN CG C 13 33.812 0.300 . 1 . . . . . 19 GLN CG . 11500 1 139 . 1 1 19 19 GLN N N 15 124.070 0.300 . 1 . . . . . 19 GLN N . 11500 1 140 . 1 1 19 19 GLN NE2 N 15 112.511 0.300 . 1 . . . . . 19 GLN NE2 . 11500 1 141 . 1 1 20 20 TRP H H 1 8.430 0.030 . 1 . . . . . 20 TRP H . 11500 1 142 . 1 1 20 20 TRP HA H 1 4.525 0.030 . 1 . . . . . 20 TRP HA . 11500 1 143 . 1 1 20 20 TRP HB2 H 1 2.792 0.030 . 2 . . . . . 20 TRP HB2 . 11500 1 144 . 1 1 20 20 TRP HB3 H 1 2.722 0.030 . 2 . . . . . 20 TRP HB3 . 11500 1 145 . 1 1 20 20 TRP HD1 H 1 7.030 0.030 . 1 . . . . . 20 TRP HD1 . 11500 1 146 . 1 1 20 20 TRP HE1 H 1 9.898 0.030 . 1 . . . . . 20 TRP HE1 . 11500 1 147 . 1 1 20 20 TRP HE3 H 1 6.828 0.030 . 1 . . . . . 20 TRP HE3 . 11500 1 148 . 1 1 20 20 TRP HH2 H 1 7.050 0.030 . 1 . . . . . 20 TRP HH2 . 11500 1 149 . 1 1 20 20 TRP HZ2 H 1 7.350 0.030 . 1 . . . . . 20 TRP HZ2 . 11500 1 150 . 1 1 20 20 TRP HZ3 H 1 6.751 0.030 . 1 . . . . . 20 TRP HZ3 . 11500 1 151 . 1 1 20 20 TRP C C 13 175.606 0.300 . 1 . . . . . 20 TRP C . 11500 1 152 . 1 1 20 20 TRP CA C 13 57.148 0.300 . 1 . . . . . 20 TRP CA . 11500 1 153 . 1 1 20 20 TRP CB C 13 31.131 0.300 . 1 . . . . . 20 TRP CB . 11500 1 154 . 1 1 20 20 TRP CD1 C 13 127.580 0.300 . 1 . . . . . 20 TRP CD1 . 11500 1 155 . 1 1 20 20 TRP CE3 C 13 119.254 0.300 . 1 . . . . . 20 TRP CE3 . 11500 1 156 . 1 1 20 20 TRP CH2 C 13 123.940 0.300 . 1 . . . . . 20 TRP CH2 . 11500 1 157 . 1 1 20 20 TRP CZ2 C 13 114.423 0.300 . 1 . . . . . 20 TRP CZ2 . 11500 1 158 . 1 1 20 20 TRP CZ3 C 13 120.859 0.300 . 1 . . . . . 20 TRP CZ3 . 11500 1 159 . 1 1 20 20 TRP N N 15 123.841 0.300 . 1 . . . . . 20 TRP N . 11500 1 160 . 1 1 20 20 TRP NE1 N 15 128.730 0.300 . 1 . . . . . 20 TRP NE1 . 11500 1 161 . 1 1 21 21 GLY H H 1 9.154 0.030 . 1 . . . . . 21 GLY H . 11500 1 162 . 1 1 21 21 GLY HA2 H 1 4.502 0.030 . 2 . . . . . 21 GLY HA2 . 11500 1 163 . 1 1 21 21 GLY HA3 H 1 3.331 0.030 . 2 . . . . . 21 GLY HA3 . 11500 1 164 . 1 1 21 21 GLY C C 13 170.177 0.300 . 1 . . . . . 21 GLY C . 11500 1 165 . 1 1 21 21 GLY CA C 13 43.989 0.300 . 1 . . . . . 21 GLY CA . 11500 1 166 . 1 1 21 21 GLY N N 15 109.371 0.300 . 1 . . . . . 21 GLY N . 11500 1 167 . 1 1 22 22 TRP H H 1 8.090 0.030 . 1 . . . . . 22 TRP H . 11500 1 168 . 1 1 22 22 TRP HA H 1 5.351 0.030 . 1 . . . . . 22 TRP HA . 11500 1 169 . 1 1 22 22 TRP HB2 H 1 3.202 0.030 . 2 . . . . . 22 TRP HB2 . 11500 1 170 . 1 1 22 22 TRP HB3 H 1 2.840 0.030 . 2 . . . . . 22 TRP HB3 . 11500 1 171 . 1 1 22 22 TRP HD1 H 1 7.166 0.030 . 1 . . . . . 22 TRP HD1 . 11500 1 172 . 1 1 22 22 TRP HE1 H 1 11.349 0.030 . 1 . . . . . 22 TRP HE1 . 11500 1 173 . 1 1 22 22 TRP HE3 H 1 7.284 0.030 . 1 . . . . . 22 TRP HE3 . 11500 1 174 . 1 1 22 22 TRP HH2 H 1 6.862 0.030 . 1 . . . . . 22 TRP HH2 . 11500 1 175 . 1 1 22 22 TRP HZ2 H 1 6.123 0.030 . 1 . . . . . 22 TRP HZ2 . 11500 1 176 . 1 1 22 22 TRP HZ3 H 1 6.151 0.030 . 1 . . . . . 22 TRP HZ3 . 11500 1 177 . 1 1 22 22 TRP C C 13 175.231 0.300 . 1 . . . . . 22 TRP C . 11500 1 178 . 1 1 22 22 TRP CA C 13 56.953 0.300 . 1 . . . . . 22 TRP CA . 11500 1 179 . 1 1 22 22 TRP CB C 13 31.724 0.300 . 1 . . . . . 22 TRP CB . 11500 1 180 . 1 1 22 22 TRP CD1 C 13 126.243 0.300 . 1 . . . . . 22 TRP CD1 . 11500 1 181 . 1 1 22 22 TRP CE3 C 13 119.042 0.300 . 1 . . . . . 22 TRP CE3 . 11500 1 182 . 1 1 22 22 TRP CH2 C 13 120.825 0.300 . 1 . . . . . 22 TRP CH2 . 11500 1 183 . 1 1 22 22 TRP CZ2 C 13 114.459 0.300 . 1 . . . . . 22 TRP CZ2 . 11500 1 184 . 1 1 22 22 TRP CZ3 C 13 123.683 0.300 . 1 . . . . . 22 TRP CZ3 . 11500 1 185 . 1 1 22 22 TRP N N 15 118.681 0.300 . 1 . . . . . 22 TRP N . 11500 1 186 . 1 1 22 22 TRP NE1 N 15 130.500 0.300 . 1 . . . . . 22 TRP NE1 . 11500 1 187 . 1 1 23 23 PHE H H 1 9.510 0.030 . 1 . . . . . 23 PHE H . 11500 1 188 . 1 1 23 23 PHE HA H 1 5.569 0.030 . 1 . . . . . 23 PHE HA . 11500 1 189 . 1 1 23 23 PHE HB2 H 1 2.979 0.030 . 2 . . . . . 23 PHE HB2 . 11500 1 190 . 1 1 23 23 PHE HB3 H 1 2.697 0.030 . 2 . . . . . 23 PHE HB3 . 11500 1 191 . 1 1 23 23 PHE HD1 H 1 6.840 0.030 . 3 . . . . . 23 PHE HD1 . 11500 1 192 . 1 1 23 23 PHE HD2 H 1 6.840 0.030 . 3 . . . . . 23 PHE HD2 . 11500 1 193 . 1 1 23 23 PHE HE1 H 1 7.134 0.030 . 3 . . . . . 23 PHE HE1 . 11500 1 194 . 1 1 23 23 PHE HE2 H 1 7.134 0.030 . 3 . . . . . 23 PHE HE2 . 11500 1 195 . 1 1 23 23 PHE HZ H 1 7.073 0.030 . 1 . . . . . 23 PHE HZ . 11500 1 196 . 1 1 23 23 PHE C C 13 174.702 0.300 . 1 . . . . . 23 PHE C . 11500 1 197 . 1 1 23 23 PHE CA C 13 55.750 0.300 . 1 . . . . . 23 PHE CA . 11500 1 198 . 1 1 23 23 PHE CB C 13 44.739 0.300 . 1 . . . . . 23 PHE CB . 11500 1 199 . 1 1 23 23 PHE CD1 C 13 131.806 0.300 . 3 . . . . . 23 PHE CD1 . 11500 1 200 . 1 1 23 23 PHE CD2 C 13 131.806 0.300 . 3 . . . . . 23 PHE CD2 . 11500 1 201 . 1 1 23 23 PHE CE1 C 13 131.552 0.300 . 3 . . . . . 23 PHE CE1 . 11500 1 202 . 1 1 23 23 PHE CE2 C 13 131.552 0.300 . 3 . . . . . 23 PHE CE2 . 11500 1 203 . 1 1 23 23 PHE CZ C 13 130.202 0.300 . 1 . . . . . 23 PHE CZ . 11500 1 204 . 1 1 23 23 PHE N N 15 120.825 0.300 . 1 . . . . . 23 PHE N . 11500 1 205 . 1 1 24 24 TYR H H 1 9.230 0.030 . 1 . . . . . 24 TYR H . 11500 1 206 . 1 1 24 24 TYR HA H 1 6.030 0.030 . 1 . . . . . 24 TYR HA . 11500 1 207 . 1 1 24 24 TYR HB2 H 1 2.827 0.030 . 2 . . . . . 24 TYR HB2 . 11500 1 208 . 1 1 24 24 TYR HB3 H 1 2.621 0.030 . 2 . . . . . 24 TYR HB3 . 11500 1 209 . 1 1 24 24 TYR HD1 H 1 5.814 0.030 . 3 . . . . . 24 TYR HD1 . 11500 1 210 . 1 1 24 24 TYR HD2 H 1 5.814 0.030 . 3 . . . . . 24 TYR HD2 . 11500 1 211 . 1 1 24 24 TYR HE1 H 1 6.307 0.030 . 3 . . . . . 24 TYR HE1 . 11500 1 212 . 1 1 24 24 TYR HE2 H 1 6.307 0.030 . 3 . . . . . 24 TYR HE2 . 11500 1 213 . 1 1 24 24 TYR C C 13 173.220 0.300 . 1 . . . . . 24 TYR C . 11500 1 214 . 1 1 24 24 TYR CA C 13 54.630 0.300 . 1 . . . . . 24 TYR CA . 11500 1 215 . 1 1 24 24 TYR CB C 13 41.271 0.300 . 1 . . . . . 24 TYR CB . 11500 1 216 . 1 1 24 24 TYR CD1 C 13 133.633 0.300 . 3 . . . . . 24 TYR CD1 . 11500 1 217 . 1 1 24 24 TYR CD2 C 13 133.633 0.300 . 3 . . . . . 24 TYR CD2 . 11500 1 218 . 1 1 24 24 TYR CE1 C 13 117.286 0.300 . 3 . . . . . 24 TYR CE1 . 11500 1 219 . 1 1 24 24 TYR CE2 C 13 117.286 0.300 . 3 . . . . . 24 TYR CE2 . 11500 1 220 . 1 1 24 24 TYR N N 15 116.536 0.300 . 1 . . . . . 24 TYR N . 11500 1 221 . 1 1 25 25 LEU H H 1 8.001 0.030 . 1 . . . . . 25 LEU H . 11500 1 222 . 1 1 25 25 LEU HA H 1 3.551 0.030 . 1 . . . . . 25 LEU HA . 11500 1 223 . 1 1 25 25 LEU HB2 H 1 -0.699 0.030 . 2 . . . . . 25 LEU HB2 . 11500 1 224 . 1 1 25 25 LEU HB3 H 1 1.410 0.030 . 2 . . . . . 25 LEU HB3 . 11500 1 225 . 1 1 25 25 LEU HD11 H 1 0.481 0.030 . 2 . . . . . 25 LEU HD1 . 11500 1 226 . 1 1 25 25 LEU HD12 H 1 0.481 0.030 . 2 . . . . . 25 LEU HD1 . 11500 1 227 . 1 1 25 25 LEU HD13 H 1 0.481 0.030 . 2 . . . . . 25 LEU HD1 . 11500 1 228 . 1 1 25 25 LEU HD21 H 1 -0.537 0.030 . 2 . . . . . 25 LEU HD2 . 11500 1 229 . 1 1 25 25 LEU HD22 H 1 -0.537 0.030 . 2 . . . . . 25 LEU HD2 . 11500 1 230 . 1 1 25 25 LEU HD23 H 1 -0.537 0.030 . 2 . . . . . 25 LEU HD2 . 11500 1 231 . 1 1 25 25 LEU HG H 1 0.911 0.030 . 1 . . . . . 25 LEU HG . 11500 1 232 . 1 1 25 25 LEU C C 13 175.683 0.300 . 1 . . . . . 25 LEU C . 11500 1 233 . 1 1 25 25 LEU CA C 13 53.888 0.300 . 1 . . . . . 25 LEU CA . 11500 1 234 . 1 1 25 25 LEU CB C 13 40.503 0.300 . 1 . . . . . 25 LEU CB . 11500 1 235 . 1 1 25 25 LEU CD1 C 13 25.840 0.300 . 2 . . . . . 25 LEU CD1 . 11500 1 236 . 1 1 25 25 LEU CD2 C 13 20.757 0.300 . 2 . . . . . 25 LEU CD2 . 11500 1 237 . 1 1 25 25 LEU CG C 13 25.882 0.300 . 1 . . . . . 25 LEU CG . 11500 1 238 . 1 1 25 25 LEU N N 15 124.807 0.300 . 1 . . . . . 25 LEU N . 11500 1 239 . 1 1 26 26 ALA H H 1 8.180 0.030 . 1 . . . . . 26 ALA H . 11500 1 240 . 1 1 26 26 ALA HA H 1 4.441 0.030 . 1 . . . . . 26 ALA HA . 11500 1 241 . 1 1 26 26 ALA HB1 H 1 1.511 0.030 . 1 . . . . . 26 ALA HB . 11500 1 242 . 1 1 26 26 ALA HB2 H 1 1.511 0.030 . 1 . . . . . 26 ALA HB . 11500 1 243 . 1 1 26 26 ALA HB3 H 1 1.511 0.030 . 1 . . . . . 26 ALA HB . 11500 1 244 . 1 1 26 26 ALA C C 13 178.419 0.300 . 1 . . . . . 26 ALA C . 11500 1 245 . 1 1 26 26 ALA CA C 13 51.600 0.300 . 1 . . . . . 26 ALA CA . 11500 1 246 . 1 1 26 26 ALA CB C 13 21.171 0.300 . 1 . . . . . 26 ALA CB . 11500 1 247 . 1 1 26 26 ALA N N 15 130.936 0.300 . 1 . . . . . 26 ALA N . 11500 1 248 . 1 1 27 27 GLU H H 1 8.952 0.030 . 1 . . . . . 27 GLU H . 11500 1 249 . 1 1 27 27 GLU HA H 1 3.949 0.030 . 1 . . . . . 27 GLU HA . 11500 1 250 . 1 1 27 27 GLU HB2 H 1 2.053 0.030 . 2 . . . . . 27 GLU HB2 . 11500 1 251 . 1 1 27 27 GLU HB3 H 1 2.053 0.030 . 2 . . . . . 27 GLU HB3 . 11500 1 252 . 1 1 27 27 GLU HG2 H 1 2.412 0.030 . 2 . . . . . 27 GLU HG2 . 11500 1 253 . 1 1 27 27 GLU HG3 H 1 2.345 0.030 . 2 . . . . . 27 GLU HG3 . 11500 1 254 . 1 1 27 27 GLU C C 13 176.997 0.300 . 1 . . . . . 27 GLU C . 11500 1 255 . 1 1 27 27 GLU CA C 13 59.604 0.300 . 1 . . . . . 27 GLU CA . 11500 1 256 . 1 1 27 27 GLU CB C 13 29.277 0.300 . 1 . . . . . 27 GLU CB . 11500 1 257 . 1 1 27 27 GLU CG C 13 36.964 0.300 . 1 . . . . . 27 GLU CG . 11500 1 258 . 1 1 27 27 GLU N N 15 120.931 0.300 . 1 . . . . . 27 GLU N . 11500 1 259 . 1 1 28 28 CYS HA H 1 4.438 0.030 . 1 . . . . . 28 CYS HA . 11500 1 260 . 1 1 28 28 CYS HB2 H 1 3.171 0.030 . 2 . . . . . 28 CYS HB2 . 11500 1 261 . 1 1 28 28 CYS HB3 H 1 2.960 0.030 . 2 . . . . . 28 CYS HB3 . 11500 1 262 . 1 1 28 28 CYS C C 13 175.963 0.300 . 1 . . . . . 28 CYS C . 11500 1 263 . 1 1 28 28 CYS CA C 13 57.966 0.300 . 1 . . . . . 28 CYS CA . 11500 1 264 . 1 1 28 28 CYS CB C 13 28.628 0.300 . 1 . . . . . 28 CYS CB . 11500 1 265 . 1 1 29 29 GLY H H 1 8.123 0.030 . 1 . . . . . 29 GLY H . 11500 1 266 . 1 1 29 29 GLY HA2 H 1 4.144 0.030 . 2 . . . . . 29 GLY HA2 . 11500 1 267 . 1 1 29 29 GLY HA3 H 1 3.389 0.030 . 2 . . . . . 29 GLY HA3 . 11500 1 268 . 1 1 29 29 GLY C C 13 172.872 0.300 . 1 . . . . . 29 GLY C . 11500 1 269 . 1 1 29 29 GLY CA C 13 45.543 0.300 . 1 . . . . . 29 GLY CA . 11500 1 270 . 1 1 29 29 GLY N N 15 110.491 0.300 . 1 . . . . . 29 GLY N . 11500 1 271 . 1 1 30 30 LYS H H 1 7.318 0.030 . 1 . . . . . 30 LYS H . 11500 1 272 . 1 1 30 30 LYS HA H 1 4.380 0.030 . 1 . . . . . 30 LYS HA . 11500 1 273 . 1 1 30 30 LYS HB2 H 1 1.576 0.030 . 2 . . . . . 30 LYS HB2 . 11500 1 274 . 1 1 30 30 LYS HB3 H 1 1.576 0.030 . 2 . . . . . 30 LYS HB3 . 11500 1 275 . 1 1 30 30 LYS HD2 H 1 1.598 0.030 . 2 . . . . . 30 LYS HD2 . 11500 1 276 . 1 1 30 30 LYS HD3 H 1 1.598 0.030 . 2 . . . . . 30 LYS HD3 . 11500 1 277 . 1 1 30 30 LYS HE2 H 1 2.919 0.030 . 2 . . . . . 30 LYS HE2 . 11500 1 278 . 1 1 30 30 LYS HE3 H 1 2.919 0.030 . 2 . . . . . 30 LYS HE3 . 11500 1 279 . 1 1 30 30 LYS HG2 H 1 1.310 0.030 . 2 . . . . . 30 LYS HG2 . 11500 1 280 . 1 1 30 30 LYS HG3 H 1 1.200 0.030 . 2 . . . . . 30 LYS HG3 . 11500 1 281 . 1 1 30 30 LYS C C 13 174.796 0.300 . 1 . . . . . 30 LYS C . 11500 1 282 . 1 1 30 30 LYS CA C 13 54.570 0.300 . 1 . . . . . 30 LYS CA . 11500 1 283 . 1 1 30 30 LYS CB C 13 34.337 0.300 . 1 . . . . . 30 LYS CB . 11500 1 284 . 1 1 30 30 LYS CD C 13 28.810 0.300 . 1 . . . . . 30 LYS CD . 11500 1 285 . 1 1 30 30 LYS CE C 13 42.199 0.300 . 1 . . . . . 30 LYS CE . 11500 1 286 . 1 1 30 30 LYS CG C 13 24.956 0.300 . 1 . . . . . 30 LYS CG . 11500 1 287 . 1 1 31 31 TRP H H 1 8.409 0.030 . 1 . . . . . 31 TRP H . 11500 1 288 . 1 1 31 31 TRP HA H 1 4.910 0.030 . 1 . . . . . 31 TRP HA . 11500 1 289 . 1 1 31 31 TRP HB2 H 1 2.820 0.030 . 2 . . . . . 31 TRP HB2 . 11500 1 290 . 1 1 31 31 TRP HB3 H 1 2.651 0.030 . 2 . . . . . 31 TRP HB3 . 11500 1 291 . 1 1 31 31 TRP HD1 H 1 7.166 0.030 . 1 . . . . . 31 TRP HD1 . 11500 1 292 . 1 1 31 31 TRP HE1 H 1 10.071 0.030 . 1 . . . . . 31 TRP HE1 . 11500 1 293 . 1 1 31 31 TRP HE3 H 1 6.995 0.030 . 1 . . . . . 31 TRP HE3 . 11500 1 294 . 1 1 31 31 TRP HH2 H 1 6.921 0.030 . 1 . . . . . 31 TRP HH2 . 11500 1 295 . 1 1 31 31 TRP HZ2 H 1 7.431 0.030 . 1 . . . . . 31 TRP HZ2 . 11500 1 296 . 1 1 31 31 TRP HZ3 H 1 6.751 0.030 . 1 . . . . . 31 TRP HZ3 . 11500 1 297 . 1 1 31 31 TRP C C 13 176.604 0.300 . 1 . . . . . 31 TRP C . 11500 1 298 . 1 1 31 31 TRP CA C 13 56.332 0.300 . 1 . . . . . 31 TRP CA . 11500 1 299 . 1 1 31 31 TRP CB C 13 29.669 0.300 . 1 . . . . . 31 TRP CB . 11500 1 300 . 1 1 31 31 TRP CD1 C 13 127.728 0.300 . 1 . . . . . 31 TRP CD1 . 11500 1 301 . 1 1 31 31 TRP CE3 C 13 119.311 0.300 . 1 . . . . . 31 TRP CE3 . 11500 1 302 . 1 1 31 31 TRP CH2 C 13 124.116 0.300 . 1 . . . . . 31 TRP CH2 . 11500 1 303 . 1 1 31 31 TRP CZ2 C 13 115.215 0.300 . 1 . . . . . 31 TRP CZ2 . 11500 1 304 . 1 1 31 31 TRP CZ3 C 13 122.799 0.300 . 1 . . . . . 31 TRP CZ3 . 11500 1 305 . 1 1 31 31 TRP N N 15 122.770 0.300 . 1 . . . . . 31 TRP N . 11500 1 306 . 1 1 31 31 TRP NE1 N 15 129.719 0.300 . 1 . . . . . 31 TRP NE1 . 11500 1 307 . 1 1 32 32 HIS H H 1 9.142 0.030 . 1 . . . . . 32 HIS H . 11500 1 308 . 1 1 32 32 HIS HA H 1 4.802 0.030 . 1 . . . . . 32 HIS HA . 11500 1 309 . 1 1 32 32 HIS HB2 H 1 2.561 0.030 . 2 . . . . . 32 HIS HB2 . 11500 1 310 . 1 1 32 32 HIS HB3 H 1 1.801 0.030 . 2 . . . . . 32 HIS HB3 . 11500 1 311 . 1 1 32 32 HIS HD2 H 1 6.669 0.030 . 1 . . . . . 32 HIS HD2 . 11500 1 312 . 1 1 32 32 HIS HE1 H 1 7.728 0.030 . 1 . . . . . 32 HIS HE1 . 11500 1 313 . 1 1 32 32 HIS C C 13 173.586 0.300 . 1 . . . . . 32 HIS C . 11500 1 314 . 1 1 32 32 HIS CA C 13 53.853 0.300 . 1 . . . . . 32 HIS CA . 11500 1 315 . 1 1 32 32 HIS CB C 13 33.265 0.300 . 1 . . . . . 32 HIS CB . 11500 1 316 . 1 1 32 32 HIS CD2 C 13 120.467 0.300 . 1 . . . . . 32 HIS CD2 . 11500 1 317 . 1 1 32 32 HIS CE1 C 13 138.220 0.300 . 1 . . . . . 32 HIS CE1 . 11500 1 318 . 1 1 32 32 HIS N N 15 123.814 0.300 . 1 . . . . . 32 HIS N . 11500 1 319 . 1 1 33 33 MET H H 1 8.879 0.030 . 1 . . . . . 33 MET H . 11500 1 320 . 1 1 33 33 MET HA H 1 4.038 0.030 . 1 . . . . . 33 MET HA . 11500 1 321 . 1 1 33 33 MET HB2 H 1 1.742 0.030 . 2 . . . . . 33 MET HB2 . 11500 1 322 . 1 1 33 33 MET HB3 H 1 1.590 0.030 . 2 . . . . . 33 MET HB3 . 11500 1 323 . 1 1 33 33 MET HE1 H 1 1.678 0.030 . . . . . . . 33 MET HE . 11500 1 324 . 1 1 33 33 MET HE2 H 1 1.678 0.030 . . . . . . . 33 MET HE . 11500 1 325 . 1 1 33 33 MET HE3 H 1 1.678 0.030 . . . . . . . 33 MET HE . 11500 1 326 . 1 1 33 33 MET HG2 H 1 2.381 0.030 . 2 . . . . . 33 MET HG2 . 11500 1 327 . 1 1 33 33 MET HG3 H 1 1.735 0.030 . 2 . . . . . 33 MET HG3 . 11500 1 328 . 1 1 33 33 MET C C 13 177.549 0.300 . 1 . . . . . 33 MET C . 11500 1 329 . 1 1 33 33 MET CA C 13 56.057 0.300 . 1 . . . . . 33 MET CA . 11500 1 330 . 1 1 33 33 MET CB C 13 34.150 0.300 . 1 . . . . . 33 MET CB . 11500 1 331 . 1 1 33 33 MET CE C 13 17.260 0.300 . 1 . . . . . 33 MET CE . 11500 1 332 . 1 1 33 33 MET CG C 13 31.870 0.300 . 1 . . . . . 33 MET CG . 11500 1 333 . 1 1 33 33 MET N N 15 123.112 0.300 . 1 . . . . . 33 MET N . 11500 1 334 . 1 1 34 34 PHE H H 1 8.541 0.030 . 1 . . . . . 34 PHE H . 11500 1 335 . 1 1 34 34 PHE HA H 1 4.486 0.030 . 1 . . . . . 34 PHE HA . 11500 1 336 . 1 1 34 34 PHE HB2 H 1 2.850 0.030 . 2 . . . . . 34 PHE HB2 . 11500 1 337 . 1 1 34 34 PHE HB3 H 1 2.579 0.030 . 2 . . . . . 34 PHE HB3 . 11500 1 338 . 1 1 34 34 PHE HD1 H 1 7.181 0.030 . 3 . . . . . 34 PHE HD1 . 11500 1 339 . 1 1 34 34 PHE HD2 H 1 7.181 0.030 . 3 . . . . . 34 PHE HD2 . 11500 1 340 . 1 1 34 34 PHE HE1 H 1 7.177 0.030 . 3 . . . . . 34 PHE HE1 . 11500 1 341 . 1 1 34 34 PHE HE2 H 1 7.177 0.030 . 3 . . . . . 34 PHE HE2 . 11500 1 342 . 1 1 34 34 PHE HZ H 1 7.039 0.030 . 1 . . . . . 34 PHE HZ . 11500 1 343 . 1 1 34 34 PHE C C 13 175.478 0.300 . 1 . . . . . 34 PHE C . 11500 1 344 . 1 1 34 34 PHE CA C 13 60.939 0.300 . 1 . . . . . 34 PHE CA . 11500 1 345 . 1 1 34 34 PHE CB C 13 39.178 0.300 . 1 . . . . . 34 PHE CB . 11500 1 346 . 1 1 34 34 PHE CD1 C 13 132.189 0.300 . 3 . . . . . 34 PHE CD1 . 11500 1 347 . 1 1 34 34 PHE CD2 C 13 132.189 0.300 . 3 . . . . . 34 PHE CD2 . 11500 1 348 . 1 1 34 34 PHE CE1 C 13 131.061 0.300 . 3 . . . . . 34 PHE CE1 . 11500 1 349 . 1 1 34 34 PHE CE2 C 13 131.061 0.300 . 3 . . . . . 34 PHE CE2 . 11500 1 350 . 1 1 34 34 PHE CZ C 13 130.023 0.300 . 1 . . . . . 34 PHE CZ . 11500 1 351 . 1 1 34 34 PHE N N 15 124.755 0.300 . 1 . . . . . 34 PHE N . 11500 1 352 . 1 1 35 35 GLN H H 1 8.271 0.030 . 1 . . . . . 35 GLN H . 11500 1 353 . 1 1 35 35 GLN HA H 1 4.941 0.030 . 1 . . . . . 35 GLN HA . 11500 1 354 . 1 1 35 35 GLN HB2 H 1 2.177 0.030 . 2 . . . . . 35 GLN HB2 . 11500 1 355 . 1 1 35 35 GLN HB3 H 1 1.946 0.030 . 2 . . . . . 35 GLN HB3 . 11500 1 356 . 1 1 35 35 GLN HE21 H 1 7.517 0.030 . 2 . . . . . 35 GLN HE21 . 11500 1 357 . 1 1 35 35 GLN HE22 H 1 6.922 0.030 . 2 . . . . . 35 GLN HE22 . 11500 1 358 . 1 1 35 35 GLN HG2 H 1 2.381 0.030 . 2 . . . . . 35 GLN HG2 . 11500 1 359 . 1 1 35 35 GLN HG3 H 1 2.328 0.030 . 2 . . . . . 35 GLN HG3 . 11500 1 360 . 1 1 35 35 GLN C C 13 175.484 0.300 . 1 . . . . . 35 GLN C . 11500 1 361 . 1 1 35 35 GLN CA C 13 53.518 0.300 . 1 . . . . . 35 GLN CA . 11500 1 362 . 1 1 35 35 GLN CB C 13 30.740 0.300 . 1 . . . . . 35 GLN CB . 11500 1 363 . 1 1 35 35 GLN CG C 13 33.207 0.300 . 1 . . . . . 35 GLN CG . 11500 1 364 . 1 1 35 35 GLN N N 15 123.694 0.300 . 1 . . . . . 35 GLN N . 11500 1 365 . 1 1 35 35 GLN NE2 N 15 111.975 0.300 . 1 . . . . . 35 GLN NE2 . 11500 1 366 . 1 1 36 36 PRO HA H 1 4.413 0.030 . 1 . . . . . 36 PRO HA . 11500 1 367 . 1 1 36 36 PRO HB2 H 1 2.100 0.030 . 2 . . . . . 36 PRO HB2 . 11500 1 368 . 1 1 36 36 PRO HB3 H 1 1.929 0.030 . 2 . . . . . 36 PRO HB3 . 11500 1 369 . 1 1 36 36 PRO HD2 H 1 3.600 0.030 . 2 . . . . . 36 PRO HD2 . 11500 1 370 . 1 1 36 36 PRO HD3 H 1 3.741 0.030 . 2 . . . . . 36 PRO HD3 . 11500 1 371 . 1 1 36 36 PRO HG2 H 1 2.038 0.030 . 2 . . . . . 36 PRO HG2 . 11500 1 372 . 1 1 36 36 PRO HG3 H 1 1.828 0.030 . 2 . . . . . 36 PRO HG3 . 11500 1 373 . 1 1 36 36 PRO C C 13 176.200 0.300 . 1 . . . . . 36 PRO C . 11500 1 374 . 1 1 36 36 PRO CA C 13 63.360 0.300 . 1 . . . . . 36 PRO CA . 11500 1 375 . 1 1 36 36 PRO CB C 13 31.921 0.300 . 1 . . . . . 36 PRO CB . 11500 1 376 . 1 1 36 36 PRO CD C 13 50.611 0.300 . 1 . . . . . 36 PRO CD . 11500 1 377 . 1 1 36 36 PRO CG C 13 27.387 0.300 . 1 . . . . . 36 PRO CG . 11500 1 378 . 1 1 37 37 ASP H H 1 8.505 0.030 . 1 . . . . . 37 ASP H . 11500 1 379 . 1 1 37 37 ASP HA H 1 4.791 0.030 . 1 . . . . . 37 ASP HA . 11500 1 380 . 1 1 37 37 ASP HB2 H 1 2.775 0.030 . 2 . . . . . 37 ASP HB2 . 11500 1 381 . 1 1 37 37 ASP HB3 H 1 2.775 0.030 . 2 . . . . . 37 ASP HB3 . 11500 1 382 . 1 1 37 37 ASP C C 13 176.962 0.300 . 1 . . . . . 37 ASP C . 11500 1 383 . 1 1 37 37 ASP CA C 13 53.754 0.300 . 1 . . . . . 37 ASP CA . 11500 1 384 . 1 1 37 37 ASP CB C 13 42.388 0.300 . 1 . . . . . 37 ASP CB . 11500 1 385 . 1 1 37 37 ASP N N 15 120.342 0.300 . 1 . . . . . 37 ASP N . 11500 1 386 . 1 1 38 38 THR H H 1 8.493 0.030 . 1 . . . . . 38 THR H . 11500 1 387 . 1 1 38 38 THR HA H 1 4.188 0.030 . 1 . . . . . 38 THR HA . 11500 1 388 . 1 1 38 38 THR HB H 1 4.277 0.030 . 1 . . . . . 38 THR HB . 11500 1 389 . 1 1 38 38 THR HG21 H 1 1.218 0.030 . . . . . . . 38 THR HG2 . 11500 1 390 . 1 1 38 38 THR HG22 H 1 1.218 0.030 . . . . . . . 38 THR HG2 . 11500 1 391 . 1 1 38 38 THR HG23 H 1 1.218 0.030 . . . . . . . 38 THR HG2 . 11500 1 392 . 1 1 38 38 THR C C 13 175.717 0.300 . 1 . . . . . 38 THR C . 11500 1 393 . 1 1 38 38 THR CA C 13 63.794 0.300 . 1 . . . . . 38 THR CA . 11500 1 394 . 1 1 38 38 THR CB C 13 69.101 0.300 . 1 . . . . . 38 THR CB . 11500 1 395 . 1 1 38 38 THR CG2 C 13 21.732 0.300 . 1 . . . . . 38 THR CG2 . 11500 1 396 . 1 1 38 38 THR N N 15 116.411 0.300 . 1 . . . . . 38 THR N . 11500 1 397 . 1 1 39 39 ASN H H 1 8.520 0.030 . 1 . . . . . 39 ASN H . 11500 1 398 . 1 1 39 39 ASN HA H 1 4.729 0.030 . 1 . . . . . 39 ASN HA . 11500 1 399 . 1 1 39 39 ASN HB2 H 1 2.904 0.030 . 2 . . . . . 39 ASN HB2 . 11500 1 400 . 1 1 39 39 ASN HB3 H 1 2.904 0.030 . 2 . . . . . 39 ASN HB3 . 11500 1 401 . 1 1 39 39 ASN HD21 H 1 6.961 0.030 . 2 . . . . . 39 ASN HD21 . 11500 1 402 . 1 1 39 39 ASN HD22 H 1 7.766 0.030 . 2 . . . . . 39 ASN HD22 . 11500 1 403 . 1 1 39 39 ASN C C 13 175.262 0.300 . 1 . . . . . 39 ASN C . 11500 1 404 . 1 1 39 39 ASN CA C 13 54.383 0.300 . 1 . . . . . 39 ASN CA . 11500 1 405 . 1 1 39 39 ASN CB C 13 38.899 0.300 . 1 . . . . . 39 ASN CB . 11500 1 406 . 1 1 39 39 ASN N N 15 119.938 0.300 . 1 . . . . . 39 ASN N . 11500 1 407 . 1 1 39 39 ASN ND2 N 15 113.955 0.300 . 1 . . . . . 39 ASN ND2 . 11500 1 408 . 1 1 40 40 SER H H 1 8.014 0.030 . 1 . . . . . 40 SER H . 11500 1 409 . 1 1 40 40 SER HA H 1 4.490 0.030 . 1 . . . . . 40 SER HA . 11500 1 410 . 1 1 40 40 SER HB2 H 1 3.974 0.030 . 2 . . . . . 40 SER HB2 . 11500 1 411 . 1 1 40 40 SER HB3 H 1 3.974 0.030 . 2 . . . . . 40 SER HB3 . 11500 1 412 . 1 1 40 40 SER C C 13 174.293 0.300 . 1 . . . . . 40 SER C . 11500 1 413 . 1 1 40 40 SER CA C 13 58.460 0.300 . 1 . . . . . 40 SER CA . 11500 1 414 . 1 1 40 40 SER CB C 13 63.946 0.300 . 1 . . . . . 40 SER CB . 11500 1 415 . 1 1 40 40 SER N N 15 114.364 0.300 . 1 . . . . . 40 SER N . 11500 1 416 . 1 1 41 41 GLN H H 1 8.323 0.030 . 1 . . . . . 41 GLN H . 11500 1 417 . 1 1 41 41 GLN HA H 1 4.152 0.030 . 1 . . . . . 41 GLN HA . 11500 1 418 . 1 1 41 41 GLN HB2 H 1 2.190 0.030 . 2 . . . . . 41 GLN HB2 . 11500 1 419 . 1 1 41 41 GLN HB3 H 1 2.072 0.030 . 2 . . . . . 41 GLN HB3 . 11500 1 420 . 1 1 41 41 GLN HE21 H 1 6.919 0.030 . 2 . . . . . 41 GLN HE21 . 11500 1 421 . 1 1 41 41 GLN HE22 H 1 7.517 0.030 . 2 . . . . . 41 GLN HE22 . 11500 1 422 . 1 1 41 41 GLN HG2 H 1 2.346 0.030 . 2 . . . . . 41 GLN HG2 . 11500 1 423 . 1 1 41 41 GLN HG3 H 1 2.346 0.030 . 2 . . . . . 41 GLN HG3 . 11500 1 424 . 1 1 41 41 GLN C C 13 175.282 0.300 . 1 . . . . . 41 GLN C . 11500 1 425 . 1 1 41 41 GLN CA C 13 56.908 0.300 . 1 . . . . . 41 GLN CA . 11500 1 426 . 1 1 41 41 GLN CB C 13 27.912 0.300 . 1 . . . . . 41 GLN CB . 11500 1 427 . 1 1 41 41 GLN CG C 13 34.157 0.300 . 1 . . . . . 41 GLN CG . 11500 1 428 . 1 1 41 41 GLN N N 15 119.185 0.300 . 1 . . . . . 41 GLN N . 11500 1 429 . 1 1 41 41 GLN NE2 N 15 111.728 0.300 . 1 . . . . . 41 GLN NE2 . 11500 1 430 . 1 1 42 42 CYS H H 1 8.130 0.030 . 1 . . . . . 42 CYS H . 11500 1 431 . 1 1 42 42 CYS HA H 1 4.780 0.030 . 1 . . . . . 42 CYS HA . 11500 1 432 . 1 1 42 42 CYS HB2 H 1 2.915 0.030 . 2 . . . . . 42 CYS HB2 . 11500 1 433 . 1 1 42 42 CYS HB3 H 1 2.807 0.030 . 2 . . . . . 42 CYS HB3 . 11500 1 434 . 1 1 42 42 CYS C C 13 174.419 0.300 . 1 . . . . . 42 CYS C . 11500 1 435 . 1 1 42 42 CYS CA C 13 58.391 0.300 . 1 . . . . . 42 CYS CA . 11500 1 436 . 1 1 42 42 CYS CB C 13 28.109 0.300 . 1 . . . . . 42 CYS CB . 11500 1 437 . 1 1 42 42 CYS N N 15 118.255 0.300 . 1 . . . . . 42 CYS N . 11500 1 438 . 1 1 43 43 SER HA H 1 4.501 0.030 . 1 . . . . . 43 SER HA . 11500 1 439 . 1 1 43 43 SER HB2 H 1 3.971 0.030 . 2 . . . . . 43 SER HB2 . 11500 1 440 . 1 1 43 43 SER HB3 H 1 3.859 0.030 . 2 . . . . . 43 SER HB3 . 11500 1 441 . 1 1 43 43 SER C C 13 173.223 0.300 . 1 . . . . . 43 SER C . 11500 1 442 . 1 1 43 43 SER CA C 13 58.399 0.300 . 1 . . . . . 43 SER CA . 11500 1 443 . 1 1 43 43 SER CB C 13 63.919 0.300 . 1 . . . . . 43 SER CB . 11500 1 444 . 1 1 44 44 VAL H H 1 7.283 0.030 . 1 . . . . . 44 VAL H . 11500 1 445 . 1 1 44 44 VAL HA H 1 4.181 0.030 . 1 . . . . . 44 VAL HA . 11500 1 446 . 1 1 44 44 VAL HB H 1 1.339 0.030 . 1 . . . . . 44 VAL HB . 11500 1 447 . 1 1 44 44 VAL HG11 H 1 0.196 0.030 . 2 . . . . . 44 VAL HG1 . 11500 1 448 . 1 1 44 44 VAL HG12 H 1 0.196 0.030 . 2 . . . . . 44 VAL HG1 . 11500 1 449 . 1 1 44 44 VAL HG13 H 1 0.196 0.030 . 2 . . . . . 44 VAL HG1 . 11500 1 450 . 1 1 44 44 VAL HG21 H 1 0.170 0.030 . 2 . . . . . 44 VAL HG2 . 11500 1 451 . 1 1 44 44 VAL HG22 H 1 0.170 0.030 . 2 . . . . . 44 VAL HG2 . 11500 1 452 . 1 1 44 44 VAL HG23 H 1 0.170 0.030 . 2 . . . . . 44 VAL HG2 . 11500 1 453 . 1 1 44 44 VAL C C 13 173.176 0.300 . 1 . . . . . 44 VAL C . 11500 1 454 . 1 1 44 44 VAL CA C 13 60.958 0.300 . 1 . . . . . 44 VAL CA . 11500 1 455 . 1 1 44 44 VAL CB C 13 33.563 0.300 . 1 . . . . . 44 VAL CB . 11500 1 456 . 1 1 44 44 VAL CG1 C 13 20.922 0.300 . 2 . . . . . 44 VAL CG1 . 11500 1 457 . 1 1 44 44 VAL CG2 C 13 20.155 0.300 . 2 . . . . . 44 VAL CG2 . 11500 1 458 . 1 1 44 44 VAL N N 15 120.094 0.300 . 1 . . . . . 44 VAL N . 11500 1 459 . 1 1 45 45 SER H H 1 8.691 0.030 . 1 . . . . . 45 SER H . 11500 1 460 . 1 1 45 45 SER HA H 1 4.500 0.030 . 1 . . . . . 45 SER HA . 11500 1 461 . 1 1 45 45 SER HB2 H 1 4.283 0.030 . 2 . . . . . 45 SER HB2 . 11500 1 462 . 1 1 45 45 SER HB3 H 1 3.799 0.030 . 2 . . . . . 45 SER HB3 . 11500 1 463 . 1 1 45 45 SER C C 13 175.095 0.300 . 1 . . . . . 45 SER C . 11500 1 464 . 1 1 45 45 SER CA C 13 55.832 0.300 . 1 . . . . . 45 SER CA . 11500 1 465 . 1 1 45 45 SER CB C 13 66.513 0.300 . 1 . . . . . 45 SER CB . 11500 1 466 . 1 1 45 45 SER N N 15 118.356 0.300 . 1 . . . . . 45 SER N . 11500 1 467 . 1 1 46 46 SER H H 1 8.668 0.030 . 1 . . . . . 46 SER H . 11500 1 468 . 1 1 46 46 SER HA H 1 4.041 0.030 . 1 . . . . . 46 SER HA . 11500 1 469 . 1 1 46 46 SER HB2 H 1 4.323 0.030 . 2 . . . . . 46 SER HB2 . 11500 1 470 . 1 1 46 46 SER HB3 H 1 4.203 0.030 . 2 . . . . . 46 SER HB3 . 11500 1 471 . 1 1 46 46 SER C C 13 175.718 0.300 . 1 . . . . . 46 SER C . 11500 1 472 . 1 1 46 46 SER CA C 13 63.515 0.300 . 1 . . . . . 46 SER CA . 11500 1 473 . 1 1 46 46 SER CB C 13 63.618 0.300 . 1 . . . . . 46 SER CB . 11500 1 474 . 1 1 46 46 SER N N 15 116.053 0.300 . 1 . . . . . 46 SER N . 11500 1 475 . 1 1 47 47 GLU H H 1 8.601 0.030 . 1 . . . . . 47 GLU H . 11500 1 476 . 1 1 47 47 GLU HA H 1 4.148 0.030 . 1 . . . . . 47 GLU HA . 11500 1 477 . 1 1 47 47 GLU HB2 H 1 2.059 0.030 . 2 . . . . . 47 GLU HB2 . 11500 1 478 . 1 1 47 47 GLU HB3 H 1 1.941 0.030 . 2 . . . . . 47 GLU HB3 . 11500 1 479 . 1 1 47 47 GLU HG2 H 1 2.339 0.030 . 2 . . . . . 47 GLU HG2 . 11500 1 480 . 1 1 47 47 GLU HG3 H 1 2.339 0.030 . 2 . . . . . 47 GLU HG3 . 11500 1 481 . 1 1 47 47 GLU C C 13 178.855 0.300 . 1 . . . . . 47 GLU C . 11500 1 482 . 1 1 47 47 GLU CA C 13 59.888 0.300 . 1 . . . . . 47 GLU CA . 11500 1 483 . 1 1 47 47 GLU CB C 13 29.313 0.300 . 1 . . . . . 47 GLU CB . 11500 1 484 . 1 1 47 47 GLU CG C 13 36.760 0.300 . 1 . . . . . 47 GLU CG . 11500 1 485 . 1 1 47 47 GLU N N 15 118.561 0.300 . 1 . . . . . 47 GLU N . 11500 1 486 . 1 1 48 48 ASP H H 1 7.580 0.030 . 1 . . . . . 48 ASP H . 11500 1 487 . 1 1 48 48 ASP HA H 1 4.294 0.030 . 1 . . . . . 48 ASP HA . 11500 1 488 . 1 1 48 48 ASP HB2 H 1 2.769 0.030 . 2 . . . . . 48 ASP HB2 . 11500 1 489 . 1 1 48 48 ASP HB3 H 1 2.470 0.030 . 2 . . . . . 48 ASP HB3 . 11500 1 490 . 1 1 48 48 ASP C C 13 178.940 0.300 . 1 . . . . . 48 ASP C . 11500 1 491 . 1 1 48 48 ASP CA C 13 57.416 0.300 . 1 . . . . . 48 ASP CA . 11500 1 492 . 1 1 48 48 ASP CB C 13 40.895 0.300 . 1 . . . . . 48 ASP CB . 11500 1 493 . 1 1 48 48 ASP N N 15 119.916 0.300 . 1 . . . . . 48 ASP N . 11500 1 494 . 1 1 49 49 ILE H H 1 7.530 0.030 . 1 . . . . . 49 ILE H . 11500 1 495 . 1 1 49 49 ILE HA H 1 3.133 0.030 . 1 . . . . . 49 ILE HA . 11500 1 496 . 1 1 49 49 ILE HB H 1 1.106 0.030 . 1 . . . . . 49 ILE HB . 11500 1 497 . 1 1 49 49 ILE HD11 H 1 -0.430 0.030 . 1 . . . . . 49 ILE HD1 . 11500 1 498 . 1 1 49 49 ILE HD12 H 1 -0.430 0.030 . 1 . . . . . 49 ILE HD1 . 11500 1 499 . 1 1 49 49 ILE HD13 H 1 -0.430 0.030 . 1 . . . . . 49 ILE HD1 . 11500 1 500 . 1 1 49 49 ILE HG12 H 1 1.221 0.030 . 2 . . . . . 49 ILE HG12 . 11500 1 501 . 1 1 49 49 ILE HG13 H 1 -0.046 0.030 . 2 . . . . . 49 ILE HG13 . 11500 1 502 . 1 1 49 49 ILE HG21 H 1 -0.579 0.030 . 1 . . . . . 49 ILE HG2 . 11500 1 503 . 1 1 49 49 ILE HG22 H 1 -0.579 0.030 . 1 . . . . . 49 ILE HG2 . 11500 1 504 . 1 1 49 49 ILE HG23 H 1 -0.579 0.030 . 1 . . . . . 49 ILE HG2 . 11500 1 505 . 1 1 49 49 ILE C C 13 176.928 0.300 . 1 . . . . . 49 ILE C . 11500 1 506 . 1 1 49 49 ILE CA C 13 65.765 0.300 . 1 . . . . . 49 ILE CA . 11500 1 507 . 1 1 49 49 ILE CB C 13 38.135 0.300 . 1 . . . . . 49 ILE CB . 11500 1 508 . 1 1 49 49 ILE CD1 C 13 12.962 0.300 . 1 . . . . . 49 ILE CD1 . 11500 1 509 . 1 1 49 49 ILE CG1 C 13 28.501 0.300 . 1 . . . . . 49 ILE CG1 . 11500 1 510 . 1 1 49 49 ILE CG2 C 13 17.096 0.300 . 1 . . . . . 49 ILE CG2 . 11500 1 511 . 1 1 49 49 ILE N N 15 122.210 0.300 . 1 . . . . . 49 ILE N . 11500 1 512 . 1 1 50 50 GLU H H 1 8.362 0.030 . 1 . . . . . 50 GLU H . 11500 1 513 . 1 1 50 50 GLU HA H 1 4.457 0.030 . 1 . . . . . 50 GLU HA . 11500 1 514 . 1 1 50 50 GLU HB2 H 1 2.349 0.030 . 2 . . . . . 50 GLU HB2 . 11500 1 515 . 1 1 50 50 GLU HB3 H 1 2.082 0.030 . 2 . . . . . 50 GLU HB3 . 11500 1 516 . 1 1 50 50 GLU HG2 H 1 2.649 0.030 . 2 . . . . . 50 GLU HG2 . 11500 1 517 . 1 1 50 50 GLU HG3 H 1 2.260 0.030 . 2 . . . . . 50 GLU HG3 . 11500 1 518 . 1 1 50 50 GLU C C 13 178.002 0.300 . 1 . . . . . 50 GLU C . 11500 1 519 . 1 1 50 50 GLU CA C 13 58.585 0.300 . 1 . . . . . 50 GLU CA . 11500 1 520 . 1 1 50 50 GLU CB C 13 29.152 0.300 . 1 . . . . . 50 GLU CB . 11500 1 521 . 1 1 50 50 GLU CG C 13 34.109 0.300 . 1 . . . . . 50 GLU CG . 11500 1 522 . 1 1 50 50 GLU N N 15 120.774 0.300 . 1 . . . . . 50 GLU N . 11500 1 523 . 1 1 51 51 LYS H H 1 7.930 0.030 . 1 . . . . . 51 LYS H . 11500 1 524 . 1 1 51 51 LYS HA H 1 3.947 0.030 . 1 . . . . . 51 LYS HA . 11500 1 525 . 1 1 51 51 LYS HB2 H 1 1.890 0.030 . 2 . . . . . 51 LYS HB2 . 11500 1 526 . 1 1 51 51 LYS HB3 H 1 1.890 0.030 . 2 . . . . . 51 LYS HB3 . 11500 1 527 . 1 1 51 51 LYS HD2 H 1 1.690 0.030 . 2 . . . . . 51 LYS HD2 . 11500 1 528 . 1 1 51 51 LYS HD3 H 1 1.690 0.030 . 2 . . . . . 51 LYS HD3 . 11500 1 529 . 1 1 51 51 LYS HE2 H 1 2.961 0.030 . 2 . . . . . 51 LYS HE2 . 11500 1 530 . 1 1 51 51 LYS HE3 H 1 2.961 0.030 . 2 . . . . . 51 LYS HE3 . 11500 1 531 . 1 1 51 51 LYS HG2 H 1 1.615 0.030 . 2 . . . . . 51 LYS HG2 . 11500 1 532 . 1 1 51 51 LYS HG3 H 1 1.421 0.030 . 2 . . . . . 51 LYS HG3 . 11500 1 533 . 1 1 51 51 LYS C C 13 179.750 0.300 . 1 . . . . . 51 LYS C . 11500 1 534 . 1 1 51 51 LYS CA C 13 59.913 0.300 . 1 . . . . . 51 LYS CA . 11500 1 535 . 1 1 51 51 LYS CB C 13 32.426 0.300 . 1 . . . . . 51 LYS CB . 11500 1 536 . 1 1 51 51 LYS CD C 13 29.570 0.300 . 1 . . . . . 51 LYS CD . 11500 1 537 . 1 1 51 51 LYS CE C 13 42.058 0.300 . 1 . . . . . 51 LYS CE . 11500 1 538 . 1 1 51 51 LYS CG C 13 25.500 0.300 . 1 . . . . . 51 LYS CG . 11500 1 539 . 1 1 51 51 LYS N N 15 117.745 0.300 . 1 . . . . . 51 LYS N . 11500 1 540 . 1 1 52 52 SER H H 1 7.378 0.030 . 1 . . . . . 52 SER H . 11500 1 541 . 1 1 52 52 SER HA H 1 4.187 0.030 . 1 . . . . . 52 SER HA . 11500 1 542 . 1 1 52 52 SER HB2 H 1 4.040 0.030 . 2 . . . . . 52 SER HB2 . 11500 1 543 . 1 1 52 52 SER HB3 H 1 4.040 0.030 . 2 . . . . . 52 SER HB3 . 11500 1 544 . 1 1 52 52 SER C C 13 176.484 0.300 . 1 . . . . . 52 SER C . 11500 1 545 . 1 1 52 52 SER CA C 13 61.966 0.300 . 1 . . . . . 52 SER CA . 11500 1 546 . 1 1 52 52 SER CB C 13 63.120 0.300 . 1 . . . . . 52 SER CB . 11500 1 547 . 1 1 52 52 SER N N 15 114.503 0.300 . 1 . . . . . 52 SER N . 11500 1 548 . 1 1 53 53 PHE H H 1 8.480 0.030 . 1 . . . . . 53 PHE H . 11500 1 549 . 1 1 53 53 PHE HA H 1 3.132 0.030 . 1 . . . . . 53 PHE HA . 11500 1 550 . 1 1 53 53 PHE HB2 H 1 2.837 0.030 . 2 . . . . . 53 PHE HB2 . 11500 1 551 . 1 1 53 53 PHE HB3 H 1 2.026 0.030 . 2 . . . . . 53 PHE HB3 . 11500 1 552 . 1 1 53 53 PHE HD1 H 1 6.507 0.030 . 3 . . . . . 53 PHE HD1 . 11500 1 553 . 1 1 53 53 PHE HD2 H 1 6.507 0.030 . 3 . . . . . 53 PHE HD2 . 11500 1 554 . 1 1 53 53 PHE HE1 H 1 7.125 0.030 . 3 . . . . . 53 PHE HE1 . 11500 1 555 . 1 1 53 53 PHE HE2 H 1 7.125 0.030 . 3 . . . . . 53 PHE HE2 . 11500 1 556 . 1 1 53 53 PHE HZ H 1 7.120 0.030 . 1 . . . . . 53 PHE HZ . 11500 1 557 . 1 1 53 53 PHE C C 13 176.527 0.300 . 1 . . . . . 53 PHE C . 11500 1 558 . 1 1 53 53 PHE CA C 13 60.689 0.300 . 1 . . . . . 53 PHE CA . 11500 1 559 . 1 1 53 53 PHE CB C 13 39.222 0.300 . 1 . . . . . 53 PHE CB . 11500 1 560 . 1 1 53 53 PHE CD1 C 13 131.839 0.300 . 3 . . . . . 53 PHE CD1 . 11500 1 561 . 1 1 53 53 PHE CD2 C 13 131.839 0.300 . 3 . . . . . 53 PHE CD2 . 11500 1 562 . 1 1 53 53 PHE CE1 C 13 131.252 0.300 . 3 . . . . . 53 PHE CE1 . 11500 1 563 . 1 1 53 53 PHE CE2 C 13 131.252 0.300 . 3 . . . . . 53 PHE CE2 . 11500 1 564 . 1 1 53 53 PHE CZ C 13 129.505 0.300 . 1 . . . . . 53 PHE CZ . 11500 1 565 . 1 1 53 53 PHE N N 15 125.116 0.300 . 1 . . . . . 53 PHE N . 11500 1 566 . 1 1 54 54 LYS H H 1 8.210 0.030 . 1 . . . . . 54 LYS H . 11500 1 567 . 1 1 54 54 LYS HA H 1 3.630 0.030 . 1 . . . . . 54 LYS HA . 11500 1 568 . 1 1 54 54 LYS HB2 H 1 1.879 0.030 . 2 . . . . . 54 LYS HB2 . 11500 1 569 . 1 1 54 54 LYS HB3 H 1 1.702 0.030 . 2 . . . . . 54 LYS HB3 . 11500 1 570 . 1 1 54 54 LYS HD2 H 1 1.639 0.030 . 2 . . . . . 54 LYS HD2 . 11500 1 571 . 1 1 54 54 LYS HD3 H 1 1.639 0.030 . 2 . . . . . 54 LYS HD3 . 11500 1 572 . 1 1 54 54 LYS HE2 H 1 2.969 0.030 . 2 . . . . . 54 LYS HE2 . 11500 1 573 . 1 1 54 54 LYS HE3 H 1 2.969 0.030 . 2 . . . . . 54 LYS HE3 . 11500 1 574 . 1 1 54 54 LYS HG2 H 1 1.651 0.030 . 2 . . . . . 54 LYS HG2 . 11500 1 575 . 1 1 54 54 LYS HG3 H 1 1.450 0.030 . 2 . . . . . 54 LYS HG3 . 11500 1 576 . 1 1 54 54 LYS C C 13 179.119 0.300 . 1 . . . . . 54 LYS C . 11500 1 577 . 1 1 54 54 LYS CA C 13 58.050 0.300 . 1 . . . . . 54 LYS CA . 11500 1 578 . 1 1 54 54 LYS CB C 13 32.210 0.300 . 1 . . . . . 54 LYS CB . 11500 1 579 . 1 1 54 54 LYS CD C 13 28.868 0.300 . 1 . . . . . 54 LYS CD . 11500 1 580 . 1 1 54 54 LYS CE C 13 41.936 0.300 . 1 . . . . . 54 LYS CE . 11500 1 581 . 1 1 54 54 LYS CG C 13 25.300 0.300 . 1 . . . . . 54 LYS CG . 11500 1 582 . 1 1 54 54 LYS N N 15 114.803 0.300 . 1 . . . . . 54 LYS N . 11500 1 583 . 1 1 55 55 THR H H 1 7.369 0.030 . 1 . . . . . 55 THR H . 11500 1 584 . 1 1 55 55 THR HA H 1 3.974 0.030 . 1 . . . . . 55 THR HA . 11500 1 585 . 1 1 55 55 THR HB H 1 4.321 0.030 . 1 . . . . . 55 THR HB . 11500 1 586 . 1 1 55 55 THR HG21 H 1 1.238 0.030 . . . . . . . 55 THR HG2 . 11500 1 587 . 1 1 55 55 THR HG22 H 1 1.238 0.030 . . . . . . . 55 THR HG2 . 11500 1 588 . 1 1 55 55 THR HG23 H 1 1.238 0.030 . . . . . . . 55 THR HG2 . 11500 1 589 . 1 1 55 55 THR C C 13 175.001 0.300 . 1 . . . . . 55 THR C . 11500 1 590 . 1 1 55 55 THR CA C 13 65.095 0.300 . 1 . . . . . 55 THR CA . 11500 1 591 . 1 1 55 55 THR CB C 13 69.130 0.300 . 1 . . . . . 55 THR CB . 11500 1 592 . 1 1 55 55 THR CG2 C 13 21.624 0.300 . 1 . . . . . 55 THR CG2 . 11500 1 593 . 1 1 55 55 THR N N 15 113.280 0.300 . 1 . . . . . 55 THR N . 11500 1 594 . 1 1 56 56 ASN H H 1 7.583 0.030 . 1 . . . . . 56 ASN H . 11500 1 595 . 1 1 56 56 ASN HA H 1 4.853 0.030 . 1 . . . . . 56 ASN HA . 11500 1 596 . 1 1 56 56 ASN HB2 H 1 2.958 0.030 . 2 . . . . . 56 ASN HB2 . 11500 1 597 . 1 1 56 56 ASN HB3 H 1 2.878 0.030 . 2 . . . . . 56 ASN HB3 . 11500 1 598 . 1 1 56 56 ASN HD21 H 1 7.705 0.030 . 2 . . . . . 56 ASN HD21 . 11500 1 599 . 1 1 56 56 ASN HD22 H 1 7.026 0.030 . 2 . . . . . 56 ASN HD22 . 11500 1 600 . 1 1 56 56 ASN C C 13 173.336 0.300 . 1 . . . . . 56 ASN C . 11500 1 601 . 1 1 56 56 ASN CA C 13 51.266 0.300 . 1 . . . . . 56 ASN CA . 11500 1 602 . 1 1 56 56 ASN CB C 13 38.478 0.300 . 1 . . . . . 56 ASN CB . 11500 1 603 . 1 1 56 56 ASN N N 15 114.724 0.300 . 1 . . . . . 56 ASN N . 11500 1 604 . 1 1 56 56 ASN ND2 N 15 111.588 0.300 . 1 . . . . . 56 ASN ND2 . 11500 1 605 . 1 1 57 57 PRO HA H 1 3.961 0.030 . 1 . . . . . 57 PRO HA . 11500 1 606 . 1 1 57 57 PRO HB2 H 1 1.628 0.030 . 2 . . . . . 57 PRO HB2 . 11500 1 607 . 1 1 57 57 PRO HB3 H 1 1.262 0.030 . 2 . . . . . 57 PRO HB3 . 11500 1 608 . 1 1 57 57 PRO HD2 H 1 3.696 0.030 . 2 . . . . . 57 PRO HD2 . 11500 1 609 . 1 1 57 57 PRO HD3 H 1 3.229 0.030 . 2 . . . . . 57 PRO HD3 . 11500 1 610 . 1 1 57 57 PRO HG2 H 1 1.701 0.030 . 2 . . . . . 57 PRO HG2 . 11500 1 611 . 1 1 57 57 PRO HG3 H 1 1.600 0.030 . 2 . . . . . 57 PRO HG3 . 11500 1 612 . 1 1 57 57 PRO C C 13 176.031 0.300 . 1 . . . . . 57 PRO C . 11500 1 613 . 1 1 57 57 PRO CA C 13 64.448 0.300 . 1 . . . . . 57 PRO CA . 11500 1 614 . 1 1 57 57 PRO CB C 13 31.833 0.300 . 1 . . . . . 57 PRO CB . 11500 1 615 . 1 1 57 57 PRO CD C 13 50.645 0.300 . 1 . . . . . 57 PRO CD . 11500 1 616 . 1 1 57 57 PRO CG C 13 26.289 0.300 . 1 . . . . . 57 PRO CG . 11500 1 617 . 1 1 58 58 CYS H H 1 7.619 0.030 . 1 . . . . . 58 CYS H . 11500 1 618 . 1 1 58 58 CYS HA H 1 4.672 0.030 . 1 . . . . . 58 CYS HA . 11500 1 619 . 1 1 58 58 CYS HB2 H 1 3.243 0.030 . 2 . . . . . 58 CYS HB2 . 11500 1 620 . 1 1 58 58 CYS HB3 H 1 2.761 0.030 . 2 . . . . . 58 CYS HB3 . 11500 1 621 . 1 1 58 58 CYS C C 13 175.129 0.300 . 1 . . . . . 58 CYS C . 11500 1 622 . 1 1 58 58 CYS CA C 13 57.359 0.300 . 1 . . . . . 58 CYS CA . 11500 1 623 . 1 1 58 58 CYS CB C 13 28.069 0.300 . 1 . . . . . 58 CYS CB . 11500 1 624 . 1 1 58 58 CYS N N 15 113.244 0.300 . 1 . . . . . 58 CYS N . 11500 1 625 . 1 1 59 59 GLY H H 1 7.823 0.030 . 1 . . . . . 59 GLY H . 11500 1 626 . 1 1 59 59 GLY HA2 H 1 4.408 0.030 . 2 . . . . . 59 GLY HA2 . 11500 1 627 . 1 1 59 59 GLY HA3 H 1 3.900 0.030 . 2 . . . . . 59 GLY HA3 . 11500 1 628 . 1 1 59 59 GLY C C 13 171.276 0.300 . 1 . . . . . 59 GLY C . 11500 1 629 . 1 1 59 59 GLY CA C 13 44.960 0.300 . 1 . . . . . 59 GLY CA . 11500 1 630 . 1 1 59 59 GLY N N 15 109.624 0.300 . 1 . . . . . 59 GLY N . 11500 1 631 . 1 1 60 60 SER H H 1 7.921 0.030 . 1 . . . . . 60 SER H . 11500 1 632 . 1 1 60 60 SER HA H 1 4.853 0.030 . 1 . . . . . 60 SER HA . 11500 1 633 . 1 1 60 60 SER HB2 H 1 3.824 0.030 . 2 . . . . . 60 SER HB2 . 11500 1 634 . 1 1 60 60 SER HB3 H 1 3.571 0.030 . 2 . . . . . 60 SER HB3 . 11500 1 635 . 1 1 60 60 SER C C 13 172.589 0.300 . 1 . . . . . 60 SER C . 11500 1 636 . 1 1 60 60 SER CA C 13 56.858 0.300 . 1 . . . . . 60 SER CA . 11500 1 637 . 1 1 60 60 SER CB C 13 66.391 0.300 . 1 . . . . . 60 SER CB . 11500 1 638 . 1 1 60 60 SER N N 15 112.945 0.300 . 1 . . . . . 60 SER N . 11500 1 639 . 1 1 61 61 ILE H H 1 8.352 0.030 . 1 . . . . . 61 ILE H . 11500 1 640 . 1 1 61 61 ILE HA H 1 4.613 0.030 . 1 . . . . . 61 ILE HA . 11500 1 641 . 1 1 61 61 ILE HB H 1 1.846 0.030 . 1 . . . . . 61 ILE HB . 11500 1 642 . 1 1 61 61 ILE HD11 H 1 0.720 0.030 . 1 . . . . . 61 ILE HD1 . 11500 1 643 . 1 1 61 61 ILE HD12 H 1 0.720 0.030 . 1 . . . . . 61 ILE HD1 . 11500 1 644 . 1 1 61 61 ILE HD13 H 1 0.720 0.030 . 1 . . . . . 61 ILE HD1 . 11500 1 645 . 1 1 61 61 ILE HG12 H 1 1.560 0.030 . 2 . . . . . 61 ILE HG12 . 11500 1 646 . 1 1 61 61 ILE HG13 H 1 0.878 0.030 . 2 . . . . . 61 ILE HG13 . 11500 1 647 . 1 1 61 61 ILE HG21 H 1 0.778 0.030 . 1 . . . . . 61 ILE HG2 . 11500 1 648 . 1 1 61 61 ILE HG22 H 1 0.778 0.030 . 1 . . . . . 61 ILE HG2 . 11500 1 649 . 1 1 61 61 ILE HG23 H 1 0.778 0.030 . 1 . . . . . 61 ILE HG2 . 11500 1 650 . 1 1 61 61 ILE C C 13 173.373 0.300 . 1 . . . . . 61 ILE C . 11500 1 651 . 1 1 61 61 ILE CA C 13 60.063 0.300 . 1 . . . . . 61 ILE CA . 11500 1 652 . 1 1 61 61 ILE CB C 13 41.336 0.300 . 1 . . . . . 61 ILE CB . 11500 1 653 . 1 1 61 61 ILE CD1 C 13 14.272 0.300 . 1 . . . . . 61 ILE CD1 . 11500 1 654 . 1 1 61 61 ILE CG1 C 13 27.873 0.300 . 1 . . . . . 61 ILE CG1 . 11500 1 655 . 1 1 61 61 ILE CG2 C 13 17.233 0.300 . 1 . . . . . 61 ILE CG2 . 11500 1 656 . 1 1 61 61 ILE N N 15 116.268 0.300 . 1 . . . . . 61 ILE N . 11500 1 657 . 1 1 62 62 SER H H 1 8.579 0.030 . 1 . . . . . 62 SER H . 11500 1 658 . 1 1 62 62 SER HA H 1 5.400 0.030 . 1 . . . . . 62 SER HA . 11500 1 659 . 1 1 62 62 SER HB2 H 1 3.817 0.030 . 2 . . . . . 62 SER HB2 . 11500 1 660 . 1 1 62 62 SER HB3 H 1 3.686 0.030 . 2 . . . . . 62 SER HB3 . 11500 1 661 . 1 1 62 62 SER C C 13 172.827 0.300 . 1 . . . . . 62 SER C . 11500 1 662 . 1 1 62 62 SER CA C 13 57.509 0.300 . 1 . . . . . 62 SER CA . 11500 1 663 . 1 1 62 62 SER CB C 13 65.303 0.300 . 1 . . . . . 62 SER CB . 11500 1 664 . 1 1 62 62 SER N N 15 122.021 0.300 . 1 . . . . . 62 SER N . 11500 1 665 . 1 1 63 63 PHE H H 1 8.341 0.030 . 1 . . . . . 63 PHE H . 11500 1 666 . 1 1 63 63 PHE HA H 1 4.978 0.030 . 1 . . . . . 63 PHE HA . 11500 1 667 . 1 1 63 63 PHE HB2 H 1 3.133 0.030 . 2 . . . . . 63 PHE HB2 . 11500 1 668 . 1 1 63 63 PHE HB3 H 1 3.099 0.030 . 2 . . . . . 63 PHE HB3 . 11500 1 669 . 1 1 63 63 PHE HD1 H 1 6.828 0.030 . 3 . . . . . 63 PHE HD1 . 11500 1 670 . 1 1 63 63 PHE HD2 H 1 6.828 0.030 . 3 . . . . . 63 PHE HD2 . 11500 1 671 . 1 1 63 63 PHE HE1 H 1 6.809 0.030 . 3 . . . . . 63 PHE HE1 . 11500 1 672 . 1 1 63 63 PHE HE2 H 1 6.809 0.030 . 3 . . . . . 63 PHE HE2 . 11500 1 673 . 1 1 63 63 PHE HZ H 1 6.659 0.030 . 1 . . . . . 63 PHE HZ . 11500 1 674 . 1 1 63 63 PHE C C 13 172.836 0.300 . 1 . . . . . 63 PHE C . 11500 1 675 . 1 1 63 63 PHE CA C 13 56.552 0.300 . 1 . . . . . 63 PHE CA . 11500 1 676 . 1 1 63 63 PHE CB C 13 40.364 0.300 . 1 . . . . . 63 PHE CB . 11500 1 677 . 1 1 63 63 PHE CD1 C 13 132.536 0.300 . 3 . . . . . 63 PHE CD1 . 11500 1 678 . 1 1 63 63 PHE CD2 C 13 132.536 0.300 . 3 . . . . . 63 PHE CD2 . 11500 1 679 . 1 1 63 63 PHE CE1 C 13 130.640 0.300 . 3 . . . . . 63 PHE CE1 . 11500 1 680 . 1 1 63 63 PHE CE2 C 13 130.640 0.300 . 3 . . . . . 63 PHE CE2 . 11500 1 681 . 1 1 63 63 PHE CZ C 13 128.842 0.300 . 1 . . . . . 63 PHE CZ . 11500 1 682 . 1 1 63 63 PHE N N 15 118.653 0.300 . 1 . . . . . 63 PHE N . 11500 1 683 . 1 1 64 64 THR H H 1 8.754 0.030 . 1 . . . . . 64 THR H . 11500 1 684 . 1 1 64 64 THR HA H 1 5.267 0.030 . 1 . . . . . 64 THR HA . 11500 1 685 . 1 1 64 64 THR HB H 1 4.251 0.030 . 1 . . . . . 64 THR HB . 11500 1 686 . 1 1 64 64 THR HG21 H 1 1.221 0.030 . . . . . . . 64 THR HG2 . 11500 1 687 . 1 1 64 64 THR HG22 H 1 1.221 0.030 . . . . . . . 64 THR HG2 . 11500 1 688 . 1 1 64 64 THR HG23 H 1 1.221 0.030 . . . . . . . 64 THR HG2 . 11500 1 689 . 1 1 64 64 THR C C 13 174.720 0.300 . 1 . . . . . 64 THR C . 11500 1 690 . 1 1 64 64 THR CA C 13 60.681 0.300 . 1 . . . . . 64 THR CA . 11500 1 691 . 1 1 64 64 THR CB C 13 72.013 0.300 . 1 . . . . . 64 THR CB . 11500 1 692 . 1 1 64 64 THR CG2 C 13 21.711 0.300 . 1 . . . . . 64 THR CG2 . 11500 1 693 . 1 1 64 64 THR N N 15 113.465 0.300 . 1 . . . . . 64 THR N . 11500 1 694 . 1 1 65 65 THR H H 1 9.052 0.030 . 1 . . . . . 65 THR H . 11500 1 695 . 1 1 65 65 THR HA H 1 4.956 0.030 . 1 . . . . . 65 THR HA . 11500 1 696 . 1 1 65 65 THR HB H 1 4.904 0.030 . 1 . . . . . 65 THR HB . 11500 1 697 . 1 1 65 65 THR HG21 H 1 1.529 0.030 . . . . . . . 65 THR HG2 . 11500 1 698 . 1 1 65 65 THR HG22 H 1 1.529 0.030 . . . . . . . 65 THR HG2 . 11500 1 699 . 1 1 65 65 THR HG23 H 1 1.529 0.030 . . . . . . . 65 THR HG2 . 11500 1 700 . 1 1 65 65 THR C C 13 174.488 0.300 . 1 . . . . . 65 THR C . 11500 1 701 . 1 1 65 65 THR CA C 13 60.081 0.300 . 1 . . . . . 65 THR CA . 11500 1 702 . 1 1 65 65 THR CB C 13 71.515 0.300 . 1 . . . . . 65 THR CB . 11500 1 703 . 1 1 65 65 THR CG2 C 13 22.547 0.300 . 1 . . . . . 65 THR CG2 . 11500 1 704 . 1 1 65 65 THR N N 15 115.417 0.300 . 1 . . . . . 65 THR N . 11500 1 705 . 1 1 66 66 SER HA H 1 4.130 0.030 . 1 . . . . . 66 SER HA . 11500 1 706 . 1 1 66 66 SER HB2 H 1 3.932 0.030 . 2 . . . . . 66 SER HB2 . 11500 1 707 . 1 1 66 66 SER HB3 H 1 3.899 0.030 . 2 . . . . . 66 SER HB3 . 11500 1 708 . 1 1 66 66 SER C C 13 174.847 0.300 . 1 . . . . . 66 SER C . 11500 1 709 . 1 1 66 66 SER CA C 13 60.695 0.300 . 1 . . . . . 66 SER CA . 11500 1 710 . 1 1 66 66 SER CB C 13 62.712 0.300 . 1 . . . . . 66 SER CB . 11500 1 711 . 1 1 67 67 LYS H H 1 7.686 0.030 . 1 . . . . . 67 LYS H . 11500 1 712 . 1 1 67 67 LYS HA H 1 4.153 0.030 . 1 . . . . . 67 LYS HA . 11500 1 713 . 1 1 67 67 LYS HB2 H 1 1.008 0.030 . 2 . . . . . 67 LYS HB2 . 11500 1 714 . 1 1 67 67 LYS HB3 H 1 0.837 0.030 . 2 . . . . . 67 LYS HB3 . 11500 1 715 . 1 1 67 67 LYS HD2 H 1 1.384 0.030 . 2 . . . . . 67 LYS HD2 . 11500 1 716 . 1 1 67 67 LYS HD3 H 1 1.384 0.030 . 2 . . . . . 67 LYS HD3 . 11500 1 717 . 1 1 67 67 LYS HE2 H 1 2.781 0.030 . 2 . . . . . 67 LYS HE2 . 11500 1 718 . 1 1 67 67 LYS HE3 H 1 2.781 0.030 . 2 . . . . . 67 LYS HE3 . 11500 1 719 . 1 1 67 67 LYS HG2 H 1 1.033 0.030 . 2 . . . . . 67 LYS HG2 . 11500 1 720 . 1 1 67 67 LYS HG3 H 1 0.910 0.030 . 2 . . . . . 67 LYS HG3 . 11500 1 721 . 1 1 67 67 LYS C C 13 175.853 0.300 . 1 . . . . . 67 LYS C . 11500 1 722 . 1 1 67 67 LYS CA C 13 56.834 0.300 . 1 . . . . . 67 LYS CA . 11500 1 723 . 1 1 67 67 LYS CB C 13 34.584 0.300 . 1 . . . . . 67 LYS CB . 11500 1 724 . 1 1 67 67 LYS CD C 13 28.730 0.300 . 1 . . . . . 67 LYS CD . 11500 1 725 . 1 1 67 67 LYS CE C 13 41.950 0.300 . 1 . . . . . 67 LYS CE . 11500 1 726 . 1 1 67 67 LYS CG C 13 24.615 0.300 . 1 . . . . . 67 LYS CG . 11500 1 727 . 1 1 67 67 LYS N N 15 116.818 0.300 . 1 . . . . . 67 LYS N . 11500 1 728 . 1 1 68 68 PHE H H 1 7.458 0.030 . 1 . . . . . 68 PHE H . 11500 1 729 . 1 1 68 68 PHE HA H 1 5.238 0.030 . 1 . . . . . 68 PHE HA . 11500 1 730 . 1 1 68 68 PHE HB2 H 1 2.615 0.030 . 2 . . . . . 68 PHE HB2 . 11500 1 731 . 1 1 68 68 PHE HB3 H 1 2.456 0.030 . 2 . . . . . 68 PHE HB3 . 11500 1 732 . 1 1 68 68 PHE HD1 H 1 7.268 0.030 . 3 . . . . . 68 PHE HD1 . 11500 1 733 . 1 1 68 68 PHE HD2 H 1 7.268 0.030 . 3 . . . . . 68 PHE HD2 . 11500 1 734 . 1 1 68 68 PHE HE1 H 1 7.269 0.030 . 3 . . . . . 68 PHE HE1 . 11500 1 735 . 1 1 68 68 PHE HE2 H 1 7.269 0.030 . 3 . . . . . 68 PHE HE2 . 11500 1 736 . 1 1 68 68 PHE C C 13 173.859 0.300 . 1 . . . . . 68 PHE C . 11500 1 737 . 1 1 68 68 PHE CA C 13 55.005 0.300 . 1 . . . . . 68 PHE CA . 11500 1 738 . 1 1 68 68 PHE CB C 13 43.223 0.300 . 1 . . . . . 68 PHE CB . 11500 1 739 . 1 1 68 68 PHE CD1 C 13 132.540 0.300 . 3 . . . . . 68 PHE CD1 . 11500 1 740 . 1 1 68 68 PHE CD2 C 13 132.540 0.300 . 3 . . . . . 68 PHE CD2 . 11500 1 741 . 1 1 68 68 PHE CE1 C 13 131.267 0.300 . 3 . . . . . 68 PHE CE1 . 11500 1 742 . 1 1 68 68 PHE CE2 C 13 131.267 0.300 . 3 . . . . . 68 PHE CE2 . 11500 1 743 . 1 1 68 68 PHE N N 15 116.212 0.300 . 1 . . . . . 68 PHE N . 11500 1 744 . 1 1 69 69 SER H H 1 7.860 0.030 . 1 . . . . . 69 SER H . 11500 1 745 . 1 1 69 69 SER HA H 1 4.822 0.030 . 1 . . . . . 69 SER HA . 11500 1 746 . 1 1 69 69 SER HB2 H 1 3.738 0.030 . 2 . . . . . 69 SER HB2 . 11500 1 747 . 1 1 69 69 SER HB3 H 1 3.557 0.030 . 2 . . . . . 69 SER HB3 . 11500 1 748 . 1 1 69 69 SER C C 13 172.435 0.300 . 1 . . . . . 69 SER C . 11500 1 749 . 1 1 69 69 SER CA C 13 57.259 0.300 . 1 . . . . . 69 SER CA . 11500 1 750 . 1 1 69 69 SER CB C 13 64.542 0.300 . 1 . . . . . 69 SER CB . 11500 1 751 . 1 1 69 69 SER N N 15 115.366 0.300 . 1 . . . . . 69 SER N . 11500 1 752 . 1 1 70 70 TYR H H 1 8.836 0.030 . 1 . . . . . 70 TYR H . 11500 1 753 . 1 1 70 70 TYR HA H 1 5.480 0.030 . 1 . . . . . 70 TYR HA . 11500 1 754 . 1 1 70 70 TYR HB2 H 1 2.113 0.030 . 2 . . . . . 70 TYR HB2 . 11500 1 755 . 1 1 70 70 TYR HB3 H 1 1.376 0.030 . 2 . . . . . 70 TYR HB3 . 11500 1 756 . 1 1 70 70 TYR HD1 H 1 6.616 0.030 . 3 . . . . . 70 TYR HD1 . 11500 1 757 . 1 1 70 70 TYR HD2 H 1 6.616 0.030 . 3 . . . . . 70 TYR HD2 . 11500 1 758 . 1 1 70 70 TYR HE1 H 1 6.743 0.030 . 3 . . . . . 70 TYR HE1 . 11500 1 759 . 1 1 70 70 TYR HE2 H 1 6.743 0.030 . 3 . . . . . 70 TYR HE2 . 11500 1 760 . 1 1 70 70 TYR C C 13 175.649 0.300 . 1 . . . . . 70 TYR C . 11500 1 761 . 1 1 70 70 TYR CA C 13 56.694 0.300 . 1 . . . . . 70 TYR CA . 11500 1 762 . 1 1 70 70 TYR CB C 13 44.003 0.300 . 1 . . . . . 70 TYR CB . 11500 1 763 . 1 1 70 70 TYR CD1 C 13 133.080 0.300 . 3 . . . . . 70 TYR CD1 . 11500 1 764 . 1 1 70 70 TYR CD2 C 13 133.080 0.300 . 3 . . . . . 70 TYR CD2 . 11500 1 765 . 1 1 70 70 TYR CE1 C 13 118.157 0.300 . 3 . . . . . 70 TYR CE1 . 11500 1 766 . 1 1 70 70 TYR CE2 C 13 118.157 0.300 . 3 . . . . . 70 TYR CE2 . 11500 1 767 . 1 1 70 70 TYR N N 15 120.522 0.300 . 1 . . . . . 70 TYR N . 11500 1 768 . 1 1 71 71 LYS H H 1 8.856 0.030 . 1 . . . . . 71 LYS H . 11500 1 769 . 1 1 71 71 LYS HA H 1 5.007 0.030 . 1 . . . . . 71 LYS HA . 11500 1 770 . 1 1 71 71 LYS HB2 H 1 1.680 0.030 . 2 . . . . . 71 LYS HB2 . 11500 1 771 . 1 1 71 71 LYS HB3 H 1 1.592 0.030 . 2 . . . . . 71 LYS HB3 . 11500 1 772 . 1 1 71 71 LYS HD2 H 1 1.581 0.030 . 2 . . . . . 71 LYS HD2 . 11500 1 773 . 1 1 71 71 LYS HD3 H 1 1.581 0.030 . 2 . . . . . 71 LYS HD3 . 11500 1 774 . 1 1 71 71 LYS HE2 H 1 2.783 0.030 . 2 . . . . . 71 LYS HE2 . 11500 1 775 . 1 1 71 71 LYS HE3 H 1 2.783 0.030 . 2 . . . . . 71 LYS HE3 . 11500 1 776 . 1 1 71 71 LYS HG2 H 1 1.248 0.030 . 2 . . . . . 71 LYS HG2 . 11500 1 777 . 1 1 71 71 LYS HG3 H 1 0.919 0.030 . 2 . . . . . 71 LYS HG3 . 11500 1 778 . 1 1 71 71 LYS C C 13 175.504 0.300 . 1 . . . . . 71 LYS C . 11500 1 779 . 1 1 71 71 LYS CA C 13 55.507 0.300 . 1 . . . . . 71 LYS CA . 11500 1 780 . 1 1 71 71 LYS CB C 13 37.228 0.300 . 1 . . . . . 71 LYS CB . 11500 1 781 . 1 1 71 71 LYS CD C 13 29.620 0.300 . 1 . . . . . 71 LYS CD . 11500 1 782 . 1 1 71 71 LYS CE C 13 41.910 0.300 . 1 . . . . . 71 LYS CE . 11500 1 783 . 1 1 71 71 LYS CG C 13 25.356 0.300 . 1 . . . . . 71 LYS CG . 11500 1 784 . 1 1 71 71 LYS N N 15 119.839 0.300 . 1 . . . . . 71 LYS N . 11500 1 785 . 1 1 72 72 ILE H H 1 9.281 0.030 . 1 . . . . . 72 ILE H . 11500 1 786 . 1 1 72 72 ILE HA H 1 4.351 0.030 . 1 . . . . . 72 ILE HA . 11500 1 787 . 1 1 72 72 ILE HB H 1 1.481 0.030 . 1 . . . . . 72 ILE HB . 11500 1 788 . 1 1 72 72 ILE HD11 H 1 0.406 0.030 . 1 . . . . . 72 ILE HD1 . 11500 1 789 . 1 1 72 72 ILE HD12 H 1 0.406 0.030 . 1 . . . . . 72 ILE HD1 . 11500 1 790 . 1 1 72 72 ILE HD13 H 1 0.406 0.030 . 1 . . . . . 72 ILE HD1 . 11500 1 791 . 1 1 72 72 ILE HG12 H 1 1.474 0.030 . 2 . . . . . 72 ILE HG12 . 11500 1 792 . 1 1 72 72 ILE HG13 H 1 0.819 0.030 . 2 . . . . . 72 ILE HG13 . 11500 1 793 . 1 1 72 72 ILE HG21 H 1 0.084 0.030 . 1 . . . . . 72 ILE HG2 . 11500 1 794 . 1 1 72 72 ILE HG22 H 1 0.084 0.030 . 1 . . . . . 72 ILE HG2 . 11500 1 795 . 1 1 72 72 ILE HG23 H 1 0.084 0.030 . 1 . . . . . 72 ILE HG2 . 11500 1 796 . 1 1 72 72 ILE C C 13 172.955 0.300 . 1 . . . . . 72 ILE C . 11500 1 797 . 1 1 72 72 ILE CA C 13 61.005 0.300 . 1 . . . . . 72 ILE CA . 11500 1 798 . 1 1 72 72 ILE CB C 13 38.557 0.300 . 1 . . . . . 72 ILE CB . 11500 1 799 . 1 1 72 72 ILE CD1 C 13 13.587 0.300 . 1 . . . . . 72 ILE CD1 . 11500 1 800 . 1 1 72 72 ILE CG1 C 13 28.714 0.300 . 1 . . . . . 72 ILE CG1 . 11500 1 801 . 1 1 72 72 ILE CG2 C 13 17.006 0.300 . 1 . . . . . 72 ILE CG2 . 11500 1 802 . 1 1 72 72 ILE N N 15 127.849 0.300 . 1 . . . . . 72 ILE N . 11500 1 803 . 1 1 73 73 ASP H H 1 8.427 0.030 . 1 . . . . . 73 ASP H . 11500 1 804 . 1 1 73 73 ASP HA H 1 4.589 0.030 . 1 . . . . . 73 ASP HA . 11500 1 805 . 1 1 73 73 ASP HB2 H 1 2.904 0.030 . 2 . . . . . 73 ASP HB2 . 11500 1 806 . 1 1 73 73 ASP HB3 H 1 2.151 0.030 . 2 . . . . . 73 ASP HB3 . 11500 1 807 . 1 1 73 73 ASP C C 13 176.945 0.300 . 1 . . . . . 73 ASP C . 11500 1 808 . 1 1 73 73 ASP CA C 13 52.488 0.300 . 1 . . . . . 73 ASP CA . 11500 1 809 . 1 1 73 73 ASP CB C 13 44.024 0.300 . 1 . . . . . 73 ASP CB . 11500 1 810 . 1 1 73 73 ASP N N 15 126.967 0.300 . 1 . . . . . 73 ASP N . 11500 1 811 . 1 1 74 74 PHE H H 1 8.561 0.030 . 1 . . . . . 74 PHE H . 11500 1 812 . 1 1 74 74 PHE HA H 1 4.729 0.030 . 1 . . . . . 74 PHE HA . 11500 1 813 . 1 1 74 74 PHE HB2 H 1 3.652 0.030 . 2 . . . . . 74 PHE HB2 . 11500 1 814 . 1 1 74 74 PHE HB3 H 1 2.849 0.030 . 2 . . . . . 74 PHE HB3 . 11500 1 815 . 1 1 74 74 PHE HD1 H 1 7.036 0.030 . 3 . . . . . 74 PHE HD1 . 11500 1 816 . 1 1 74 74 PHE HD2 H 1 7.036 0.030 . 3 . . . . . 74 PHE HD2 . 11500 1 817 . 1 1 74 74 PHE HE1 H 1 6.379 0.030 . 3 . . . . . 74 PHE HE1 . 11500 1 818 . 1 1 74 74 PHE HE2 H 1 6.379 0.030 . 3 . . . . . 74 PHE HE2 . 11500 1 819 . 1 1 74 74 PHE HZ H 1 6.822 0.030 . 1 . . . . . 74 PHE HZ . 11500 1 820 . 1 1 74 74 PHE C C 13 177.208 0.300 . 1 . . . . . 74 PHE C . 11500 1 821 . 1 1 74 74 PHE CA C 13 59.612 0.300 . 1 . . . . . 74 PHE CA . 11500 1 822 . 1 1 74 74 PHE CB C 13 39.576 0.300 . 1 . . . . . 74 PHE CB . 11500 1 823 . 1 1 74 74 PHE CD1 C 13 131.010 0.300 . 3 . . . . . 74 PHE CD1 . 11500 1 824 . 1 1 74 74 PHE CD2 C 13 131.010 0.300 . 3 . . . . . 74 PHE CD2 . 11500 1 825 . 1 1 74 74 PHE CE1 C 13 131.013 0.300 . 3 . . . . . 74 PHE CE1 . 11500 1 826 . 1 1 74 74 PHE CE2 C 13 131.013 0.300 . 3 . . . . . 74 PHE CE2 . 11500 1 827 . 1 1 74 74 PHE CZ C 13 129.378 0.300 . 1 . . . . . 74 PHE CZ . 11500 1 828 . 1 1 74 74 PHE N N 15 124.939 0.300 . 1 . . . . . 74 PHE N . 11500 1 829 . 1 1 75 75 ALA H H 1 8.200 0.030 . 1 . . . . . 75 ALA H . 11500 1 830 . 1 1 75 75 ALA HA H 1 4.366 0.030 . 1 . . . . . 75 ALA HA . 11500 1 831 . 1 1 75 75 ALA HB1 H 1 1.642 0.030 . 1 . . . . . 75 ALA HB . 11500 1 832 . 1 1 75 75 ALA HB2 H 1 1.642 0.030 . 1 . . . . . 75 ALA HB . 11500 1 833 . 1 1 75 75 ALA HB3 H 1 1.642 0.030 . 1 . . . . . 75 ALA HB . 11500 1 834 . 1 1 75 75 ALA C C 13 180.388 0.300 . 1 . . . . . 75 ALA C . 11500 1 835 . 1 1 75 75 ALA CA C 13 55.121 0.300 . 1 . . . . . 75 ALA CA . 11500 1 836 . 1 1 75 75 ALA CB C 13 18.289 0.300 . 1 . . . . . 75 ALA CB . 11500 1 837 . 1 1 75 75 ALA N N 15 120.650 0.300 . 1 . . . . . 75 ALA N . 11500 1 838 . 1 1 76 76 GLU H H 1 7.628 0.030 . 1 . . . . . 76 GLU H . 11500 1 839 . 1 1 76 76 GLU HA H 1 4.291 0.030 . 1 . . . . . 76 GLU HA . 11500 1 840 . 1 1 76 76 GLU HB2 H 1 2.151 0.030 . 2 . . . . . 76 GLU HB2 . 11500 1 841 . 1 1 76 76 GLU HB3 H 1 1.551 0.030 . 2 . . . . . 76 GLU HB3 . 11500 1 842 . 1 1 76 76 GLU HG2 H 1 2.272 0.030 . 2 . . . . . 76 GLU HG2 . 11500 1 843 . 1 1 76 76 GLU HG3 H 1 2.139 0.030 . 2 . . . . . 76 GLU HG3 . 11500 1 844 . 1 1 76 76 GLU C C 13 175.871 0.300 . 1 . . . . . 76 GLU C . 11500 1 845 . 1 1 76 76 GLU CA C 13 55.889 0.300 . 1 . . . . . 76 GLU CA . 11500 1 846 . 1 1 76 76 GLU CB C 13 31.140 0.300 . 1 . . . . . 76 GLU CB . 11500 1 847 . 1 1 76 76 GLU CG C 13 36.112 0.300 . 1 . . . . . 76 GLU CG . 11500 1 848 . 1 1 76 76 GLU N N 15 113.747 0.300 . 1 . . . . . 76 GLU N . 11500 1 849 . 1 1 77 77 MET H H 1 8.200 0.030 . 1 . . . . . 77 MET H . 11500 1 850 . 1 1 77 77 MET HA H 1 4.287 0.030 . 1 . . . . . 77 MET HA . 11500 1 851 . 1 1 77 77 MET HB2 H 1 2.442 0.030 . 2 . . . . . 77 MET HB2 . 11500 1 852 . 1 1 77 77 MET HB3 H 1 2.409 0.030 . 2 . . . . . 77 MET HB3 . 11500 1 853 . 1 1 77 77 MET HE1 H 1 2.280 0.030 . . . . . . . 77 MET HE . 11500 1 854 . 1 1 77 77 MET HE2 H 1 2.280 0.030 . . . . . . . 77 MET HE . 11500 1 855 . 1 1 77 77 MET HE3 H 1 2.280 0.030 . . . . . . . 77 MET HE . 11500 1 856 . 1 1 77 77 MET HG2 H 1 2.931 0.030 . 2 . . . . . 77 MET HG2 . 11500 1 857 . 1 1 77 77 MET HG3 H 1 2.851 0.030 . 2 . . . . . 77 MET HG3 . 11500 1 858 . 1 1 77 77 MET C C 13 175.291 0.300 . 1 . . . . . 77 MET C . 11500 1 859 . 1 1 77 77 MET CA C 13 55.381 0.300 . 1 . . . . . 77 MET CA . 11500 1 860 . 1 1 77 77 MET CB C 13 28.095 0.300 . 1 . . . . . 77 MET CB . 11500 1 861 . 1 1 77 77 MET CE C 13 17.965 0.300 . 1 . . . . . 77 MET CE . 11500 1 862 . 1 1 77 77 MET CG C 13 33.325 0.300 . 1 . . . . . 77 MET CG . 11500 1 863 . 1 1 77 77 MET N N 15 117.637 0.300 . 1 . . . . . 77 MET N . 11500 1 864 . 1 1 78 78 LYS H H 1 7.625 0.030 . 1 . . . . . 78 LYS H . 11500 1 865 . 1 1 78 78 LYS HA H 1 5.233 0.030 . 1 . . . . . 78 LYS HA . 11500 1 866 . 1 1 78 78 LYS HB2 H 1 1.675 0.030 . 2 . . . . . 78 LYS HB2 . 11500 1 867 . 1 1 78 78 LYS HB3 H 1 1.473 0.030 . 2 . . . . . 78 LYS HB3 . 11500 1 868 . 1 1 78 78 LYS HD2 H 1 1.628 0.030 . 2 . . . . . 78 LYS HD2 . 11500 1 869 . 1 1 78 78 LYS HD3 H 1 1.465 0.030 . 2 . . . . . 78 LYS HD3 . 11500 1 870 . 1 1 78 78 LYS HE2 H 1 2.933 0.030 . 2 . . . . . 78 LYS HE2 . 11500 1 871 . 1 1 78 78 LYS HE3 H 1 2.933 0.030 . 2 . . . . . 78 LYS HE3 . 11500 1 872 . 1 1 78 78 LYS HG2 H 1 1.510 0.030 . 2 . . . . . 78 LYS HG2 . 11500 1 873 . 1 1 78 78 LYS HG3 H 1 1.341 0.030 . 2 . . . . . 78 LYS HG3 . 11500 1 874 . 1 1 78 78 LYS C C 13 174.439 0.300 . 1 . . . . . 78 LYS C . 11500 1 875 . 1 1 78 78 LYS CA C 13 54.830 0.300 . 1 . . . . . 78 LYS CA . 11500 1 876 . 1 1 78 78 LYS CB C 13 38.992 0.300 . 1 . . . . . 78 LYS CB . 11500 1 877 . 1 1 78 78 LYS CD C 13 29.714 0.300 . 1 . . . . . 78 LYS CD . 11500 1 878 . 1 1 78 78 LYS CE C 13 42.520 0.300 . 1 . . . . . 78 LYS CE . 11500 1 879 . 1 1 78 78 LYS CG C 13 25.463 0.300 . 1 . . . . . 78 LYS CG . 11500 1 880 . 1 1 78 78 LYS N N 15 113.735 0.300 . 1 . . . . . 78 LYS N . 11500 1 881 . 1 1 79 79 GLN H H 1 9.560 0.030 . 1 . . . . . 79 GLN H . 11500 1 882 . 1 1 79 79 GLN HA H 1 5.038 0.030 . 1 . . . . . 79 GLN HA . 11500 1 883 . 1 1 79 79 GLN HB2 H 1 2.151 0.030 . 2 . . . . . 79 GLN HB2 . 11500 1 884 . 1 1 79 79 GLN HB3 H 1 1.829 0.030 . 2 . . . . . 79 GLN HB3 . 11500 1 885 . 1 1 79 79 GLN HE21 H 1 6.595 0.030 . 2 . . . . . 79 GLN HE21 . 11500 1 886 . 1 1 79 79 GLN HE22 H 1 5.327 0.030 . 2 . . . . . 79 GLN HE22 . 11500 1 887 . 1 1 79 79 GLN HG2 H 1 2.064 0.030 . 2 . . . . . 79 GLN HG2 . 11500 1 888 . 1 1 79 79 GLN HG3 H 1 1.872 0.030 . 2 . . . . . 79 GLN HG3 . 11500 1 889 . 1 1 79 79 GLN C C 13 174.320 0.300 . 1 . . . . . 79 GLN C . 11500 1 890 . 1 1 79 79 GLN CA C 13 54.329 0.300 . 1 . . . . . 79 GLN CA . 11500 1 891 . 1 1 79 79 GLN CB C 13 31.396 0.300 . 1 . . . . . 79 GLN CB . 11500 1 892 . 1 1 79 79 GLN CG C 13 34.508 0.300 . 1 . . . . . 79 GLN CG . 11500 1 893 . 1 1 79 79 GLN N N 15 121.766 0.300 . 1 . . . . . 79 GLN N . 11500 1 894 . 1 1 79 79 GLN NE2 N 15 106.879 0.300 . 1 . . . . . 79 GLN NE2 . 11500 1 895 . 1 1 80 80 MET H H 1 9.633 0.030 . 1 . . . . . 80 MET H . 11500 1 896 . 1 1 80 80 MET HA H 1 4.757 0.030 . 1 . . . . . 80 MET HA . 11500 1 897 . 1 1 80 80 MET HB2 H 1 2.100 0.030 . 2 . . . . . 80 MET HB2 . 11500 1 898 . 1 1 80 80 MET HB3 H 1 2.010 0.030 . 2 . . . . . 80 MET HB3 . 11500 1 899 . 1 1 80 80 MET HE1 H 1 1.966 0.030 . . . . . . . 80 MET HE . 11500 1 900 . 1 1 80 80 MET HE2 H 1 1.966 0.030 . . . . . . . 80 MET HE . 11500 1 901 . 1 1 80 80 MET HE3 H 1 1.966 0.030 . . . . . . . 80 MET HE . 11500 1 902 . 1 1 80 80 MET HG2 H 1 2.404 0.030 . 2 . . . . . 80 MET HG2 . 11500 1 903 . 1 1 80 80 MET HG3 H 1 2.246 0.030 . 2 . . . . . 80 MET HG3 . 11500 1 904 . 1 1 80 80 MET C C 13 174.353 0.300 . 1 . . . . . 80 MET C . 11500 1 905 . 1 1 80 80 MET CA C 13 54.504 0.300 . 1 . . . . . 80 MET CA . 11500 1 906 . 1 1 80 80 MET CB C 13 34.291 0.300 . 1 . . . . . 80 MET CB . 11500 1 907 . 1 1 80 80 MET CE C 13 17.496 0.300 . 1 . . . . . 80 MET CE . 11500 1 908 . 1 1 80 80 MET CG C 13 32.237 0.300 . 1 . . . . . 80 MET CG . 11500 1 909 . 1 1 80 80 MET N N 15 127.706 0.300 . 1 . . . . . 80 MET N . 11500 1 910 . 1 1 81 81 ASN H H 1 8.761 0.030 . 1 . . . . . 81 ASN H . 11500 1 911 . 1 1 81 81 ASN HA H 1 4.471 0.030 . 1 . . . . . 81 ASN HA . 11500 1 912 . 1 1 81 81 ASN HB2 H 1 3.097 0.030 . 2 . . . . . 81 ASN HB2 . 11500 1 913 . 1 1 81 81 ASN HB3 H 1 2.441 0.030 . 2 . . . . . 81 ASN HB3 . 11500 1 914 . 1 1 81 81 ASN HD21 H 1 6.930 0.030 . 2 . . . . . 81 ASN HD21 . 11500 1 915 . 1 1 81 81 ASN HD22 H 1 4.057 0.030 . 2 . . . . . 81 ASN HD22 . 11500 1 916 . 1 1 81 81 ASN C C 13 175.887 0.300 . 1 . . . . . 81 ASN C . 11500 1 917 . 1 1 81 81 ASN CA C 13 52.502 0.300 . 1 . . . . . 81 ASN CA . 11500 1 918 . 1 1 81 81 ASN CB C 13 38.144 0.300 . 1 . . . . . 81 ASN CB . 11500 1 919 . 1 1 81 81 ASN N N 15 124.653 0.300 . 1 . . . . . 81 ASN N . 11500 1 920 . 1 1 81 81 ASN ND2 N 15 111.201 0.300 . 1 . . . . . 81 ASN ND2 . 11500 1 921 . 1 1 82 82 LEU H H 1 8.911 0.030 . 1 . . . . . 82 LEU H . 11500 1 922 . 1 1 82 82 LEU HA H 1 3.959 0.030 . 1 . . . . . 82 LEU HA . 11500 1 923 . 1 1 82 82 LEU HB2 H 1 1.450 0.030 . 2 . . . . . 82 LEU HB2 . 11500 1 924 . 1 1 82 82 LEU HB3 H 1 1.407 0.030 . 2 . . . . . 82 LEU HB3 . 11500 1 925 . 1 1 82 82 LEU HD11 H 1 0.704 0.030 . 2 . . . . . 82 LEU HD1 . 11500 1 926 . 1 1 82 82 LEU HD12 H 1 0.704 0.030 . 2 . . . . . 82 LEU HD1 . 11500 1 927 . 1 1 82 82 LEU HD13 H 1 0.704 0.030 . 2 . . . . . 82 LEU HD1 . 11500 1 928 . 1 1 82 82 LEU HD21 H 1 0.726 0.030 . 2 . . . . . 82 LEU HD2 . 11500 1 929 . 1 1 82 82 LEU HD22 H 1 0.726 0.030 . 2 . . . . . 82 LEU HD2 . 11500 1 930 . 1 1 82 82 LEU HD23 H 1 0.726 0.030 . 2 . . . . . 82 LEU HD2 . 11500 1 931 . 1 1 82 82 LEU HG H 1 1.409 0.030 . 1 . . . . . 82 LEU HG . 11500 1 932 . 1 1 82 82 LEU C C 13 178.334 0.300 . 1 . . . . . 82 LEU C . 11500 1 933 . 1 1 82 82 LEU CA C 13 56.432 0.300 . 1 . . . . . 82 LEU CA . 11500 1 934 . 1 1 82 82 LEU CB C 13 40.679 0.300 . 1 . . . . . 82 LEU CB . 11500 1 935 . 1 1 82 82 LEU CD1 C 13 25.476 0.300 . 2 . . . . . 82 LEU CD1 . 11500 1 936 . 1 1 82 82 LEU CD2 C 13 22.661 0.300 . 2 . . . . . 82 LEU CD2 . 11500 1 937 . 1 1 82 82 LEU CG C 13 27.392 0.300 . 1 . . . . . 82 LEU CG . 11500 1 938 . 1 1 82 82 LEU N N 15 126.936 0.300 . 1 . . . . . 82 LEU N . 11500 1 939 . 1 1 83 83 THR H H 1 8.221 0.030 . 1 . . . . . 83 THR H . 11500 1 940 . 1 1 83 83 THR HA H 1 4.069 0.030 . 1 . . . . . 83 THR HA . 11500 1 941 . 1 1 83 83 THR HB H 1 4.489 0.030 . 1 . . . . . 83 THR HB . 11500 1 942 . 1 1 83 83 THR HG21 H 1 1.410 0.030 . . . . . . . 83 THR HG2 . 11500 1 943 . 1 1 83 83 THR HG22 H 1 1.410 0.030 . . . . . . . 83 THR HG2 . 11500 1 944 . 1 1 83 83 THR HG23 H 1 1.410 0.030 . . . . . . . 83 THR HG2 . 11500 1 945 . 1 1 83 83 THR C C 13 176.067 0.300 . 1 . . . . . 83 THR C . 11500 1 946 . 1 1 83 83 THR CA C 13 66.122 0.300 . 1 . . . . . 83 THR CA . 11500 1 947 . 1 1 83 83 THR CB C 13 68.989 0.300 . 1 . . . . . 83 THR CB . 11500 1 948 . 1 1 83 83 THR CG2 C 13 22.152 0.300 . 1 . . . . . 83 THR CG2 . 11500 1 949 . 1 1 83 83 THR N N 15 117.251 0.300 . 1 . . . . . 83 THR N . 11500 1 950 . 1 1 84 84 THR H H 1 7.469 0.030 . 1 . . . . . 84 THR H . 11500 1 951 . 1 1 84 84 THR HA H 1 4.308 0.030 . 1 . . . . . 84 THR HA . 11500 1 952 . 1 1 84 84 THR HB H 1 4.237 0.030 . 1 . . . . . 84 THR HB . 11500 1 953 . 1 1 84 84 THR HG21 H 1 0.915 0.030 . . . . . . . 84 THR HG2 . 11500 1 954 . 1 1 84 84 THR HG22 H 1 0.915 0.030 . . . . . . . 84 THR HG2 . 11500 1 955 . 1 1 84 84 THR HG23 H 1 0.915 0.030 . . . . . . . 84 THR HG2 . 11500 1 956 . 1 1 84 84 THR C C 13 176.228 0.300 . 1 . . . . . 84 THR C . 11500 1 957 . 1 1 84 84 THR CA C 13 61.477 0.300 . 1 . . . . . 84 THR CA . 11500 1 958 . 1 1 84 84 THR CB C 13 70.434 0.300 . 1 . . . . . 84 THR CB . 11500 1 959 . 1 1 84 84 THR CG2 C 13 21.439 0.300 . 1 . . . . . 84 THR CG2 . 11500 1 960 . 1 1 84 84 THR N N 15 108.572 0.300 . 1 . . . . . 84 THR N . 11500 1 961 . 1 1 85 85 GLY H H 1 8.271 0.030 . 1 . . . . . 85 GLY H . 11500 1 962 . 1 1 85 85 GLY HA2 H 1 4.154 0.030 . 2 . . . . . 85 GLY HA2 . 11500 1 963 . 1 1 85 85 GLY HA3 H 1 3.695 0.030 . 2 . . . . . 85 GLY HA3 . 11500 1 964 . 1 1 85 85 GLY C C 13 173.927 0.300 . 1 . . . . . 85 GLY C . 11500 1 965 . 1 1 85 85 GLY CA C 13 45.724 0.300 . 1 . . . . . 85 GLY CA . 11500 1 966 . 1 1 85 85 GLY N N 15 111.759 0.300 . 1 . . . . . 85 GLY N . 11500 1 967 . 1 1 86 86 LYS H H 1 7.260 0.030 . 1 . . . . . 86 LYS H . 11500 1 968 . 1 1 86 86 LYS HA H 1 4.365 0.030 . 1 . . . . . 86 LYS HA . 11500 1 969 . 1 1 86 86 LYS HB2 H 1 1.750 0.030 . 2 . . . . . 86 LYS HB2 . 11500 1 970 . 1 1 86 86 LYS HB3 H 1 1.597 0.030 . 2 . . . . . 86 LYS HB3 . 11500 1 971 . 1 1 86 86 LYS HD2 H 1 1.631 0.030 . 2 . . . . . 86 LYS HD2 . 11500 1 972 . 1 1 86 86 LYS HD3 H 1 1.631 0.030 . 2 . . . . . 86 LYS HD3 . 11500 1 973 . 1 1 86 86 LYS HE2 H 1 2.922 0.030 . 2 . . . . . 86 LYS HE2 . 11500 1 974 . 1 1 86 86 LYS HE3 H 1 2.922 0.030 . 2 . . . . . 86 LYS HE3 . 11500 1 975 . 1 1 86 86 LYS HG2 H 1 1.309 0.030 . 2 . . . . . 86 LYS HG2 . 11500 1 976 . 1 1 86 86 LYS HG3 H 1 1.199 0.030 . 2 . . . . . 86 LYS HG3 . 11500 1 977 . 1 1 86 86 LYS C C 13 175.777 0.300 . 1 . . . . . 86 LYS C . 11500 1 978 . 1 1 86 86 LYS CA C 13 55.832 0.300 . 1 . . . . . 86 LYS CA . 11500 1 979 . 1 1 86 86 LYS CB C 13 33.489 0.300 . 1 . . . . . 86 LYS CB . 11500 1 980 . 1 1 86 86 LYS CD C 13 28.299 0.300 . 1 . . . . . 86 LYS CD . 11500 1 981 . 1 1 86 86 LYS CE C 13 42.275 0.300 . 1 . . . . . 86 LYS CE . 11500 1 982 . 1 1 86 86 LYS CG C 13 24.956 0.300 . 1 . . . . . 86 LYS CG . 11500 1 983 . 1 1 86 86 LYS N N 15 119.863 0.300 . 1 . . . . . 86 LYS N . 11500 1 984 . 1 1 87 87 GLN H H 1 8.799 0.030 . 1 . . . . . 87 GLN H . 11500 1 985 . 1 1 87 87 GLN HA H 1 5.540 0.030 . 1 . . . . . 87 GLN HA . 11500 1 986 . 1 1 87 87 GLN HB2 H 1 1.939 0.030 . 2 . . . . . 87 GLN HB2 . 11500 1 987 . 1 1 87 87 GLN HB3 H 1 1.939 0.030 . 2 . . . . . 87 GLN HB3 . 11500 1 988 . 1 1 87 87 GLN HE21 H 1 6.836 0.030 . 2 . . . . . 87 GLN HE21 . 11500 1 989 . 1 1 87 87 GLN HE22 H 1 7.523 0.030 . 2 . . . . . 87 GLN HE22 . 11500 1 990 . 1 1 87 87 GLN HG2 H 1 2.340 0.030 . 2 . . . . . 87 GLN HG2 . 11500 1 991 . 1 1 87 87 GLN HG3 H 1 2.225 0.030 . 2 . . . . . 87 GLN HG3 . 11500 1 992 . 1 1 87 87 GLN C C 13 175.240 0.300 . 1 . . . . . 87 GLN C . 11500 1 993 . 1 1 87 87 GLN CA C 13 54.031 0.300 . 1 . . . . . 87 GLN CA . 11500 1 994 . 1 1 87 87 GLN CB C 13 32.595 0.300 . 1 . . . . . 87 GLN CB . 11500 1 995 . 1 1 87 87 GLN CG C 13 33.899 0.300 . 1 . . . . . 87 GLN CG . 11500 1 996 . 1 1 87 87 GLN N N 15 121.987 0.300 . 1 . . . . . 87 GLN N . 11500 1 997 . 1 1 87 87 GLN NE2 N 15 112.633 0.300 . 1 . . . . . 87 GLN NE2 . 11500 1 998 . 1 1 88 88 ARG H H 1 8.909 0.030 . 1 . . . . . 88 ARG H . 11500 1 999 . 1 1 88 88 ARG HA H 1 5.040 0.030 . 1 . . . . . 88 ARG HA . 11500 1 1000 . 1 1 88 88 ARG HB2 H 1 1.932 0.030 . 2 . . . . . 88 ARG HB2 . 11500 1 1001 . 1 1 88 88 ARG HB3 H 1 1.932 0.030 . 2 . . . . . 88 ARG HB3 . 11500 1 1002 . 1 1 88 88 ARG HD2 H 1 3.068 0.030 . 2 . . . . . 88 ARG HD2 . 11500 1 1003 . 1 1 88 88 ARG HD3 H 1 3.007 0.030 . 2 . . . . . 88 ARG HD3 . 11500 1 1004 . 1 1 88 88 ARG HG2 H 1 1.753 0.030 . 2 . . . . . 88 ARG HG2 . 11500 1 1005 . 1 1 88 88 ARG HG3 H 1 1.647 0.030 . 2 . . . . . 88 ARG HG3 . 11500 1 1006 . 1 1 88 88 ARG C C 13 174.857 0.300 . 1 . . . . . 88 ARG C . 11500 1 1007 . 1 1 88 88 ARG CA C 13 54.255 0.300 . 1 . . . . . 88 ARG CA . 11500 1 1008 . 1 1 88 88 ARG CB C 13 34.336 0.300 . 1 . . . . . 88 ARG CB . 11500 1 1009 . 1 1 88 88 ARG CD C 13 44.131 0.300 . 1 . . . . . 88 ARG CD . 11500 1 1010 . 1 1 88 88 ARG CG C 13 26.407 0.300 . 1 . . . . . 88 ARG CG . 11500 1 1011 . 1 1 88 88 ARG N N 15 118.942 0.300 . 1 . . . . . 88 ARG N . 11500 1 1012 . 1 1 89 89 LEU H H 1 8.679 0.030 . 1 . . . . . 89 LEU H . 11500 1 1013 . 1 1 89 89 LEU HA H 1 4.638 0.030 . 1 . . . . . 89 LEU HA . 11500 1 1014 . 1 1 89 89 LEU HB2 H 1 1.951 0.030 . 2 . . . . . 89 LEU HB2 . 11500 1 1015 . 1 1 89 89 LEU HB3 H 1 1.780 0.030 . 2 . . . . . 89 LEU HB3 . 11500 1 1016 . 1 1 89 89 LEU HD11 H 1 1.104 0.030 . 2 . . . . . 89 LEU HD1 . 11500 1 1017 . 1 1 89 89 LEU HD12 H 1 1.104 0.030 . 2 . . . . . 89 LEU HD1 . 11500 1 1018 . 1 1 89 89 LEU HD13 H 1 1.104 0.030 . 2 . . . . . 89 LEU HD1 . 11500 1 1019 . 1 1 89 89 LEU HD21 H 1 1.088 0.030 . 2 . . . . . 89 LEU HD2 . 11500 1 1020 . 1 1 89 89 LEU HD22 H 1 1.088 0.030 . 2 . . . . . 89 LEU HD2 . 11500 1 1021 . 1 1 89 89 LEU HD23 H 1 1.088 0.030 . 2 . . . . . 89 LEU HD2 . 11500 1 1022 . 1 1 89 89 LEU HG H 1 1.957 0.030 . 1 . . . . . 89 LEU HG . 11500 1 1023 . 1 1 89 89 LEU C C 13 176.118 0.300 . 1 . . . . . 89 LEU C . 11500 1 1024 . 1 1 89 89 LEU CA C 13 56.388 0.300 . 1 . . . . . 89 LEU CA . 11500 1 1025 . 1 1 89 89 LEU CB C 13 42.891 0.300 . 1 . . . . . 89 LEU CB . 11500 1 1026 . 1 1 89 89 LEU CD1 C 13 25.052 0.300 . 2 . . . . . 89 LEU CD1 . 11500 1 1027 . 1 1 89 89 LEU CD2 C 13 23.257 0.300 . 2 . . . . . 89 LEU CD2 . 11500 1 1028 . 1 1 89 89 LEU CG C 13 27.354 0.300 . 1 . . . . . 89 LEU CG . 11500 1 1029 . 1 1 89 89 LEU N N 15 122.524 0.300 . 1 . . . . . 89 LEU N . 11500 1 1030 . 1 1 90 90 ILE H H 1 7.531 0.030 . 1 . . . . . 90 ILE H . 11500 1 1031 . 1 1 90 90 ILE HA H 1 6.151 0.030 . 1 . . . . . 90 ILE HA . 11500 1 1032 . 1 1 90 90 ILE HB H 1 2.500 0.030 . 1 . . . . . 90 ILE HB . 11500 1 1033 . 1 1 90 90 ILE HD11 H 1 0.978 0.030 . 1 . . . . . 90 ILE HD1 . 11500 1 1034 . 1 1 90 90 ILE HD12 H 1 0.978 0.030 . 1 . . . . . 90 ILE HD1 . 11500 1 1035 . 1 1 90 90 ILE HD13 H 1 0.978 0.030 . 1 . . . . . 90 ILE HD1 . 11500 1 1036 . 1 1 90 90 ILE HG12 H 1 1.496 0.030 . 2 . . . . . 90 ILE HG12 . 11500 1 1037 . 1 1 90 90 ILE HG13 H 1 0.954 0.030 . 2 . . . . . 90 ILE HG13 . 11500 1 1038 . 1 1 90 90 ILE HG21 H 1 1.277 0.030 . 1 . . . . . 90 ILE HG2 . 11500 1 1039 . 1 1 90 90 ILE HG22 H 1 1.277 0.030 . 1 . . . . . 90 ILE HG2 . 11500 1 1040 . 1 1 90 90 ILE HG23 H 1 1.277 0.030 . 1 . . . . . 90 ILE HG2 . 11500 1 1041 . 1 1 90 90 ILE C C 13 174.601 0.300 . 1 . . . . . 90 ILE C . 11500 1 1042 . 1 1 90 90 ILE CA C 13 59.085 0.300 . 1 . . . . . 90 ILE CA . 11500 1 1043 . 1 1 90 90 ILE CB C 13 42.804 0.300 . 1 . . . . . 90 ILE CB . 11500 1 1044 . 1 1 90 90 ILE CD1 C 13 15.785 0.300 . 1 . . . . . 90 ILE CD1 . 11500 1 1045 . 1 1 90 90 ILE CG1 C 13 25.390 0.300 . 1 . . . . . 90 ILE CG1 . 11500 1 1046 . 1 1 90 90 ILE CG2 C 13 19.198 0.300 . 1 . . . . . 90 ILE CG2 . 11500 1 1047 . 1 1 90 90 ILE N N 15 111.445 0.300 . 1 . . . . . 90 ILE N . 11500 1 1048 . 1 1 91 91 LYS H H 1 9.222 0.030 . 1 . . . . . 91 LYS H . 11500 1 1049 . 1 1 91 91 LYS HA H 1 4.535 0.030 . 1 . . . . . 91 LYS HA . 11500 1 1050 . 1 1 91 91 LYS HB2 H 1 1.269 0.030 . 2 . . . . . 91 LYS HB2 . 11500 1 1051 . 1 1 91 91 LYS HB3 H 1 1.170 0.030 . 2 . . . . . 91 LYS HB3 . 11500 1 1052 . 1 1 91 91 LYS HD2 H 1 0.592 0.030 . 2 . . . . . 91 LYS HD2 . 11500 1 1053 . 1 1 91 91 LYS HD3 H 1 0.061 0.030 . 2 . . . . . 91 LYS HD3 . 11500 1 1054 . 1 1 91 91 LYS HE2 H 1 1.560 0.030 . 2 . . . . . 91 LYS HE2 . 11500 1 1055 . 1 1 91 91 LYS HE3 H 1 1.176 0.030 . 2 . . . . . 91 LYS HE3 . 11500 1 1056 . 1 1 91 91 LYS HG2 H 1 0.561 0.030 . 2 . . . . . 91 LYS HG2 . 11500 1 1057 . 1 1 91 91 LYS HG3 H 1 0.561 0.030 . 2 . . . . . 91 LYS HG3 . 11500 1 1058 . 1 1 91 91 LYS C C 13 171.634 0.300 . 1 . . . . . 91 LYS C . 11500 1 1059 . 1 1 91 91 LYS CA C 13 55.466 0.300 . 1 . . . . . 91 LYS CA . 11500 1 1060 . 1 1 91 91 LYS CB C 13 36.328 0.300 . 1 . . . . . 91 LYS CB . 11500 1 1061 . 1 1 91 91 LYS CD C 13 28.976 0.300 . 1 . . . . . 91 LYS CD . 11500 1 1062 . 1 1 91 91 LYS CE C 13 41.364 0.300 . 1 . . . . . 91 LYS CE . 11500 1 1063 . 1 1 91 91 LYS CG C 13 24.280 0.300 . 1 . . . . . 91 LYS CG . 11500 1 1064 . 1 1 91 91 LYS N N 15 117.183 0.300 . 1 . . . . . 91 LYS N . 11500 1 1065 . 1 1 92 92 ARG H H 1 7.812 0.030 . 1 . . . . . 92 ARG H . 11500 1 1066 . 1 1 92 92 ARG HA H 1 4.331 0.030 . 1 . . . . . 92 ARG HA . 11500 1 1067 . 1 1 92 92 ARG HB2 H 1 -0.918 0.030 . 2 . . . . . 92 ARG HB2 . 11500 1 1068 . 1 1 92 92 ARG HB3 H 1 0.515 0.030 . 2 . . . . . 92 ARG HB3 . 11500 1 1069 . 1 1 92 92 ARG HD2 H 1 1.969 0.030 . 2 . . . . . 92 ARG HD2 . 11500 1 1070 . 1 1 92 92 ARG HD3 H 1 1.790 0.030 . 2 . . . . . 92 ARG HD3 . 11500 1 1071 . 1 1 92 92 ARG HE H 1 8.733 0.030 . 1 . . . . . 92 ARG HE . 11500 1 1072 . 1 1 92 92 ARG HG2 H 1 -0.004 0.030 . 2 . . . . . 92 ARG HG2 . 11500 1 1073 . 1 1 92 92 ARG HG3 H 1 0.682 0.030 . 2 . . . . . 92 ARG HG3 . 11500 1 1074 . 1 1 92 92 ARG C C 13 175.692 0.300 . 1 . . . . . 92 ARG C . 11500 1 1075 . 1 1 92 92 ARG CA C 13 53.603 0.300 . 1 . . . . . 92 ARG CA . 11500 1 1076 . 1 1 92 92 ARG CB C 13 30.427 0.300 . 1 . . . . . 92 ARG CB . 11500 1 1077 . 1 1 92 92 ARG CD C 13 42.707 0.300 . 1 . . . . . 92 ARG CD . 11500 1 1078 . 1 1 92 92 ARG CG C 13 27.688 0.300 . 1 . . . . . 92 ARG CG . 11500 1 1079 . 1 1 92 92 ARG N N 15 125.636 0.300 . 1 . . . . . 92 ARG N . 11500 1 1080 . 1 1 92 92 ARG NE N 15 85.953 0.300 . 1 . . . . . 92 ARG NE . 11500 1 1081 . 1 1 93 93 ALA H H 1 9.351 0.030 . 1 . . . . . 93 ALA H . 11500 1 1082 . 1 1 93 93 ALA HA H 1 4.891 0.030 . 1 . . . . . 93 ALA HA . 11500 1 1083 . 1 1 93 93 ALA HB1 H 1 0.863 0.030 . 1 . . . . . 93 ALA HB . 11500 1 1084 . 1 1 93 93 ALA HB2 H 1 0.863 0.030 . 1 . . . . . 93 ALA HB . 11500 1 1085 . 1 1 93 93 ALA HB3 H 1 0.863 0.030 . 1 . . . . . 93 ALA HB . 11500 1 1086 . 1 1 93 93 ALA C C 13 172.872 0.300 . 1 . . . . . 93 ALA C . 11500 1 1087 . 1 1 93 93 ALA CA C 13 50.062 0.300 . 1 . . . . . 93 ALA CA . 11500 1 1088 . 1 1 93 93 ALA CB C 13 20.406 0.300 . 1 . . . . . 93 ALA CB . 11500 1 1089 . 1 1 93 93 ALA N N 15 130.249 0.300 . 1 . . . . . 93 ALA N . 11500 1 1090 . 1 1 94 94 PRO HA H 1 4.149 0.030 . 1 . . . . . 94 PRO HA . 11500 1 1091 . 1 1 94 94 PRO HB2 H 1 1.415 0.030 . 2 . . . . . 94 PRO HB2 . 11500 1 1092 . 1 1 94 94 PRO HB3 H 1 1.386 0.030 . 2 . . . . . 94 PRO HB3 . 11500 1 1093 . 1 1 94 94 PRO HD2 H 1 3.439 0.030 . 2 . . . . . 94 PRO HD2 . 11500 1 1094 . 1 1 94 94 PRO HD3 H 1 3.245 0.030 . 2 . . . . . 94 PRO HD3 . 11500 1 1095 . 1 1 94 94 PRO HG2 H 1 1.680 0.030 . 2 . . . . . 94 PRO HG2 . 11500 1 1096 . 1 1 94 94 PRO HG3 H 1 1.105 0.030 . 2 . . . . . 94 PRO HG3 . 11500 1 1097 . 1 1 94 94 PRO C C 13 176.775 0.300 . 1 . . . . . 94 PRO C . 11500 1 1098 . 1 1 94 94 PRO CA C 13 62.358 0.300 . 1 . . . . . 94 PRO CA . 11500 1 1099 . 1 1 94 94 PRO CB C 13 31.529 0.300 . 1 . . . . . 94 PRO CB . 11500 1 1100 . 1 1 94 94 PRO CD C 13 50.384 0.300 . 1 . . . . . 94 PRO CD . 11500 1 1101 . 1 1 94 94 PRO CG C 13 27.128 0.300 . 1 . . . . . 94 PRO CG . 11500 1 1102 . 1 1 95 95 PHE H H 1 8.391 0.030 . 1 . . . . . 95 PHE H . 11500 1 1103 . 1 1 95 95 PHE HA H 1 4.480 0.030 . 1 . . . . . 95 PHE HA . 11500 1 1104 . 1 1 95 95 PHE HB2 H 1 2.900 0.030 . 2 . . . . . 95 PHE HB2 . 11500 1 1105 . 1 1 95 95 PHE HB3 H 1 2.900 0.030 . 2 . . . . . 95 PHE HB3 . 11500 1 1106 . 1 1 95 95 PHE HD1 H 1 7.077 0.030 . 3 . . . . . 95 PHE HD1 . 11500 1 1107 . 1 1 95 95 PHE HD2 H 1 7.077 0.030 . 3 . . . . . 95 PHE HD2 . 11500 1 1108 . 1 1 95 95 PHE HE1 H 1 7.206 0.030 . 3 . . . . . 95 PHE HE1 . 11500 1 1109 . 1 1 95 95 PHE HE2 H 1 7.206 0.030 . 3 . . . . . 95 PHE HE2 . 11500 1 1110 . 1 1 95 95 PHE HZ H 1 7.256 0.030 . 1 . . . . . 95 PHE HZ . 11500 1 1111 . 1 1 95 95 PHE C C 13 175.035 0.300 . 1 . . . . . 95 PHE C . 11500 1 1112 . 1 1 95 95 PHE CA C 13 58.236 0.300 . 1 . . . . . 95 PHE CA . 11500 1 1113 . 1 1 95 95 PHE CB C 13 40.489 0.300 . 1 . . . . . 95 PHE CB . 11500 1 1114 . 1 1 95 95 PHE CD1 C 13 131.572 0.300 . 3 . . . . . 95 PHE CD1 . 11500 1 1115 . 1 1 95 95 PHE CD2 C 13 131.572 0.300 . 3 . . . . . 95 PHE CD2 . 11500 1 1116 . 1 1 95 95 PHE CE1 C 13 131.514 0.300 . 3 . . . . . 95 PHE CE1 . 11500 1 1117 . 1 1 95 95 PHE CE2 C 13 131.514 0.300 . 3 . . . . . 95 PHE CE2 . 11500 1 1118 . 1 1 95 95 PHE CZ C 13 129.970 0.300 . 1 . . . . . 95 PHE CZ . 11500 1 1119 . 1 1 95 95 PHE N N 15 121.470 0.300 . 1 . . . . . 95 PHE N . 11500 1 1120 . 1 1 96 96 SER H H 1 8.164 0.030 . 1 . . . . . 96 SER H . 11500 1 1121 . 1 1 96 96 SER HA H 1 4.363 0.030 . 1 . . . . . 96 SER HA . 11500 1 1122 . 1 1 96 96 SER HB2 H 1 3.695 0.030 . 2 . . . . . 96 SER HB2 . 11500 1 1123 . 1 1 96 96 SER HB3 H 1 3.695 0.030 . 2 . . . . . 96 SER HB3 . 11500 1 1124 . 1 1 96 96 SER C C 13 174.200 0.300 . 1 . . . . . 96 SER C . 11500 1 1125 . 1 1 96 96 SER CA C 13 57.835 0.300 . 1 . . . . . 96 SER CA . 11500 1 1126 . 1 1 96 96 SER CB C 13 63.951 0.300 . 1 . . . . . 96 SER CB . 11500 1 1127 . 1 1 96 96 SER N N 15 115.279 0.300 . 1 . . . . . 96 SER N . 11500 1 1128 . 1 1 97 97 SER H H 1 8.132 0.030 . 1 . . . . . 97 SER H . 11500 1 1129 . 1 1 97 97 SER HA H 1 4.439 0.030 . 1 . . . . . 97 SER HA . 11500 1 1130 . 1 1 97 97 SER HB2 H 1 3.775 0.030 . 2 . . . . . 97 SER HB2 . 11500 1 1131 . 1 1 97 97 SER HB3 H 1 3.775 0.030 . 2 . . . . . 97 SER HB3 . 11500 1 1132 . 1 1 97 97 SER C C 13 174.515 0.300 . 1 . . . . . 97 SER C . 11500 1 1133 . 1 1 97 97 SER CA C 13 58.335 0.300 . 1 . . . . . 97 SER CA . 11500 1 1134 . 1 1 97 97 SER CB C 13 63.983 0.300 . 1 . . . . . 97 SER CB . 11500 1 1135 . 1 1 97 97 SER N N 15 117.741 0.300 . 1 . . . . . 97 SER N . 11500 1 1136 . 1 1 98 98 GLY H H 1 8.137 0.030 . 1 . . . . . 98 GLY H . 11500 1 1137 . 1 1 98 98 GLY HA2 H 1 3.896 0.030 . 2 . . . . . 98 GLY HA2 . 11500 1 1138 . 1 1 98 98 GLY HA3 H 1 3.896 0.030 . 2 . . . . . 98 GLY HA3 . 11500 1 1139 . 1 1 98 98 GLY C C 13 171.480 0.300 . 1 . . . . . 98 GLY C . 11500 1 1140 . 1 1 98 98 GLY CA C 13 44.712 0.300 . 1 . . . . . 98 GLY CA . 11500 1 1141 . 1 1 98 98 GLY N N 15 110.421 0.300 . 1 . . . . . 98 GLY N . 11500 1 1142 . 1 1 99 99 PRO HA H 1 4.295 0.030 . 1 . . . . . 99 PRO HA . 11500 1 1143 . 1 1 99 99 PRO HB2 H 1 2.022 0.030 . 2 . . . . . 99 PRO HB2 . 11500 1 1144 . 1 1 99 99 PRO HB3 H 1 1.690 0.030 . 2 . . . . . 99 PRO HB3 . 11500 1 1145 . 1 1 99 99 PRO HD2 H 1 3.361 0.030 . 2 . . . . . 99 PRO HD2 . 11500 1 1146 . 1 1 99 99 PRO HD3 H 1 3.195 0.030 . 2 . . . . . 99 PRO HD3 . 11500 1 1147 . 1 1 99 99 PRO HG2 H 1 1.711 0.030 . 2 . . . . . 99 PRO HG2 . 11500 1 1148 . 1 1 99 99 PRO HG3 H 1 1.711 0.030 . 2 . . . . . 99 PRO HG3 . 11500 1 1149 . 1 1 99 99 PRO C C 13 177.096 0.300 . 1 . . . . . 99 PRO C . 11500 1 1150 . 1 1 99 99 PRO CA C 13 63.110 0.300 . 1 . . . . . 99 PRO CA . 11500 1 1151 . 1 1 99 99 PRO CB C 13 31.960 0.300 . 1 . . . . . 99 PRO CB . 11500 1 1152 . 1 1 99 99 PRO CD C 13 49.508 0.300 . 1 . . . . . 99 PRO CD . 11500 1 1153 . 1 1 99 99 PRO CG C 13 27.082 0.300 . 1 . . . . . 99 PRO CG . 11500 1 1154 . 1 1 100 100 SER H H 1 8.394 0.030 . 1 . . . . . 100 SER H . 11500 1 1155 . 1 1 100 100 SER HA H 1 4.449 0.030 . 1 . . . . . 100 SER HA . 11500 1 1156 . 1 1 100 100 SER HB2 H 1 3.847 0.030 . 2 . . . . . 100 SER HB2 . 11500 1 1157 . 1 1 100 100 SER HB3 H 1 3.847 0.030 . 2 . . . . . 100 SER HB3 . 11500 1 1158 . 1 1 100 100 SER C C 13 174.609 0.300 . 1 . . . . . 100 SER C . 11500 1 1159 . 1 1 100 100 SER CA C 13 58.285 0.300 . 1 . . . . . 100 SER CA . 11500 1 1160 . 1 1 100 100 SER CB C 13 63.821 0.300 . 1 . . . . . 100 SER CB . 11500 1 1161 . 1 1 100 100 SER N N 15 116.323 0.300 . 1 . . . . . 100 SER N . 11500 1 1162 . 1 1 101 101 SER H H 1 8.309 0.030 . 1 . . . . . 101 SER H . 11500 1 1163 . 1 1 101 101 SER HA H 1 4.500 0.030 . 1 . . . . . 101 SER HA . 11500 1 1164 . 1 1 101 101 SER HB2 H 1 3.858 0.030 . 2 . . . . . 101 SER HB2 . 11500 1 1165 . 1 1 101 101 SER HB3 H 1 3.858 0.030 . 2 . . . . . 101 SER HB3 . 11500 1 1166 . 1 1 101 101 SER C C 13 173.903 0.300 . 1 . . . . . 101 SER C . 11500 1 1167 . 1 1 101 101 SER CA C 13 58.372 0.300 . 1 . . . . . 101 SER CA . 11500 1 1168 . 1 1 101 101 SER CB C 13 64.046 0.300 . 1 . . . . . 101 SER CB . 11500 1 1169 . 1 1 101 101 SER N N 15 117.896 0.300 . 1 . . . . . 101 SER N . 11500 1 stop_ save_