data_4451 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4451 _Entry.Title ; Structure of the CAD Domain of Caspase-activated DNase and Interaction with the CAD Domain of its Inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-11-04 _Entry.Accession_date 1999-11-08 _Entry.Last_release_date 2000-12-15 _Entry.Original_release_date 2000-12-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Koichi Uegaki . . . 4451 2 Takanori Otomo . . . 4451 3 Hideki Sakahira . . . 4451 4 Masato Shimizu . . . 4451 5 Noboru Yumoto . . . 4451 6 Yoshimasa Kyogoku . . . 4451 7 Shigekazu Nagata . . . 4451 8 Toshio Yamazaki . . . 4451 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4451 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 611 4451 '13C chemical shifts' 379 4451 '15N chemical shifts' 93 4451 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 . . 2000-12-15 1999-11-04 original author . 4451 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4451 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20229876 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structure of the CAD Domain of Caspase-activated DNase and Interaction with the CAD Domain of its Inhibitor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular Biology' _Citation.Journal_volume 297 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1121 _Citation.Page_last 1128 _Citation.Year 2000 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Koichi Uegaki . . . 4451 1 2 Takanori Otomo . . . 4451 1 3 Hideki Sakahira . . . 4451 1 4 Masato Shimizu . . . 4451 1 5 Noboru Yumoto . . . 4451 1 6 Yoshimasa Kyogoku . . . 4451 1 7 Shigekazu Nagata . . . 4451 1 8 Toshio Yamazaki . . . 4451 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CAD domain apoptosis caspase-activated DNase' 4451 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CAD_domain _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CAD_domain _Assembly.Entry_ID 4451 _Assembly.ID 1 _Assembly.Name 'N-terminal domain of caspase-activated DNase' _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4451 1 stop_ 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 'CAD domain' 1 $CAD_domain . . . native . . . . . 4451 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 . PDB 1F2R . 'C Chain C, Nmr Structure Of The Heterodimeric Complex Between Cad Domains Of Cad And Icad' . . . . 4451 1 . PDB 1C9F . 'A Chain A, Nmr Structure Of The Cad Domain Of Caspase-Activated Dnase' . . . . 4451 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'N-terminal domain of caspase-activated DNase' system 4451 1 'CAD domain' abbreviation 4451 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'regulation of caspase activated DNase activity' 4451 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CAD_domain _Entity.Sf_category entity _Entity.Sf_framecode CAD_domain _Entity.Entry_ID 4451 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'N-terminal domain of caspase activated DNase' _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 ; MCAVLRQPKCVKLRALHSAC KFGVAARSCQELLRKGCVRF QLPMPGSRLCLYEDGTEVTD DCFPGLPNDAELLLLTAGET WHGYVSD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1C9F . "Nmr Structure Of The Cad Domain Of Caspase-Activated Dnase" . . . . . 100.00 90 100.00 100.00 3.95e-56 . . . . 4451 1 2 no PDB 1F2R . "Nmr Structure Of The Heterodimeric Complex Between Cad Domains Of Cad And Icad" . . . . . 100.00 87 100.00 100.00 3.14e-56 . . . . 4451 1 3 no PDB 1V0D . "Crystal Structure Of Caspase-Activated Dnase (Cad)" . . . . . 100.00 329 100.00 100.00 4.93e-55 . . . . 4451 1 4 no DBJ BAA24977 . "CAD [Mus musculus]" . . . . . 100.00 344 100.00 100.00 6.84e-55 . . . . 4451 1 5 no DBJ BAC36905 . "unnamed protein product [Mus musculus]" . . . . . 100.00 344 98.85 98.85 6.56e-54 . . . . 4451 1 6 no GB AAH53052 . "DNA fragmentation factor, beta subunit [Mus musculus]" . . . . . 100.00 343 100.00 100.00 6.90e-55 . . . . 4451 1 7 no GB EDL14950 . "DNA fragmentation factor, beta subunit [Mus musculus]" . . . . . 100.00 344 100.00 100.00 6.84e-55 . . . . 4451 1 8 no REF NP_031885 . "DNA fragmentation factor subunit beta [Mus musculus]" . . . . . 100.00 344 100.00 100.00 6.84e-55 . . . . 4451 1 9 no REF XP_006538580 . "PREDICTED: DNA fragmentation factor subunit beta isoform X1 [Mus musculus]" . . . . . 100.00 264 100.00 100.00 1.76e-55 . . . . 4451 1 10 no REF XP_011248488 . "PREDICTED: DNA fragmentation factor subunit beta isoform X3 [Mus musculus]" . . . . . 100.00 212 100.00 100.00 1.92e-55 . . . . 4451 1 11 no SP O54788 . "RecName: Full=DNA fragmentation factor subunit beta; AltName: Full=Caspase-activated deoxyribonuclease; Short=CAD; Short=Caspas" . . . . . 100.00 344 100.00 100.00 6.84e-55 . . . . 4451 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'N-terminal domain of caspase activated DNase' common 4451 1 'CAD domain' abbreviation 4451 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 4451 1 2 . CYS . 4451 1 3 . ALA . 4451 1 4 . VAL . 4451 1 5 . LEU . 4451 1 6 . ARG . 4451 1 7 . GLN . 4451 1 8 . PRO . 4451 1 9 . LYS . 4451 1 10 . CYS . 4451 1 11 . VAL . 4451 1 12 . LYS . 4451 1 13 . LEU . 4451 1 14 . ARG . 4451 1 15 . ALA . 4451 1 16 . LEU . 4451 1 17 . HIS . 4451 1 18 . SER . 4451 1 19 . ALA . 4451 1 20 . CYS . 4451 1 21 . LYS . 4451 1 22 . PHE . 4451 1 23 . GLY . 4451 1 24 . VAL . 4451 1 25 . ALA . 4451 1 26 . ALA . 4451 1 27 . ARG . 4451 1 28 . SER . 4451 1 29 . CYS . 4451 1 30 . GLN . 4451 1 31 . GLU . 4451 1 32 . LEU . 4451 1 33 . LEU . 4451 1 34 . ARG . 4451 1 35 . LYS . 4451 1 36 . GLY . 4451 1 37 . CYS . 4451 1 38 . VAL . 4451 1 39 . ARG . 4451 1 40 . PHE . 4451 1 41 . GLN . 4451 1 42 . LEU . 4451 1 43 . PRO . 4451 1 44 . MET . 4451 1 45 . PRO . 4451 1 46 . GLY . 4451 1 47 . SER . 4451 1 48 . ARG . 4451 1 49 . LEU . 4451 1 50 . CYS . 4451 1 51 . LEU . 4451 1 52 . TYR . 4451 1 53 . GLU . 4451 1 54 . ASP . 4451 1 55 . GLY . 4451 1 56 . THR . 4451 1 57 . GLU . 4451 1 58 . VAL . 4451 1 59 . THR . 4451 1 60 . ASP . 4451 1 61 . ASP . 4451 1 62 . CYS . 4451 1 63 . PHE . 4451 1 64 . PRO . 4451 1 65 . GLY . 4451 1 66 . LEU . 4451 1 67 . PRO . 4451 1 68 . ASN . 4451 1 69 . ASP . 4451 1 70 . ALA . 4451 1 71 . GLU . 4451 1 72 . LEU . 4451 1 73 . LEU . 4451 1 74 . LEU . 4451 1 75 . LEU . 4451 1 76 . THR . 4451 1 77 . ALA . 4451 1 78 . GLY . 4451 1 79 . GLU . 4451 1 80 . THR . 4451 1 81 . TRP . 4451 1 82 . HIS . 4451 1 83 . GLY . 4451 1 84 . TYR . 4451 1 85 . VAL . 4451 1 86 . SER . 4451 1 87 . ASP . 4451 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 4451 1 . CYS 2 2 4451 1 . ALA 3 3 4451 1 . VAL 4 4 4451 1 . LEU 5 5 4451 1 . ARG 6 6 4451 1 . GLN 7 7 4451 1 . PRO 8 8 4451 1 . LYS 9 9 4451 1 . CYS 10 10 4451 1 . VAL 11 11 4451 1 . LYS 12 12 4451 1 . LEU 13 13 4451 1 . ARG 14 14 4451 1 . ALA 15 15 4451 1 . LEU 16 16 4451 1 . HIS 17 17 4451 1 . SER 18 18 4451 1 . ALA 19 19 4451 1 . CYS 20 20 4451 1 . LYS 21 21 4451 1 . PHE 22 22 4451 1 . GLY 23 23 4451 1 . VAL 24 24 4451 1 . ALA 25 25 4451 1 . ALA 26 26 4451 1 . ARG 27 27 4451 1 . SER 28 28 4451 1 . CYS 29 29 4451 1 . GLN 30 30 4451 1 . GLU 31 31 4451 1 . LEU 32 32 4451 1 . LEU 33 33 4451 1 . ARG 34 34 4451 1 . LYS 35 35 4451 1 . GLY 36 36 4451 1 . CYS 37 37 4451 1 . VAL 38 38 4451 1 . ARG 39 39 4451 1 . PHE 40 40 4451 1 . GLN 41 41 4451 1 . LEU 42 42 4451 1 . PRO 43 43 4451 1 . MET 44 44 4451 1 . PRO 45 45 4451 1 . GLY 46 46 4451 1 . SER 47 47 4451 1 . ARG 48 48 4451 1 . LEU 49 49 4451 1 . CYS 50 50 4451 1 . LEU 51 51 4451 1 . TYR 52 52 4451 1 . GLU 53 53 4451 1 . ASP 54 54 4451 1 . GLY 55 55 4451 1 . THR 56 56 4451 1 . GLU 57 57 4451 1 . VAL 58 58 4451 1 . THR 59 59 4451 1 . ASP 60 60 4451 1 . ASP 61 61 4451 1 . CYS 62 62 4451 1 . PHE 63 63 4451 1 . PRO 64 64 4451 1 . GLY 65 65 4451 1 . LEU 66 66 4451 1 . PRO 67 67 4451 1 . ASN 68 68 4451 1 . ASP 69 69 4451 1 . ALA 70 70 4451 1 . GLU 71 71 4451 1 . LEU 72 72 4451 1 . LEU 73 73 4451 1 . LEU 74 74 4451 1 . LEU 75 75 4451 1 . THR 76 76 4451 1 . ALA 77 77 4451 1 . GLY 78 78 4451 1 . GLU 79 79 4451 1 . THR 80 80 4451 1 . TRP 81 81 4451 1 . HIS 82 82 4451 1 . GLY 83 83 4451 1 . TYR 84 84 4451 1 . VAL 85 85 4451 1 . SER 86 86 4451 1 . ASP 87 87 4451 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 4451 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CAD_domain . 10090 . . 'Mus musculus' mouse . . Eukaryota Metazoa Mus musculus . . . . . . WR19L lymphoma . . . . . . . . . . . . . 4451 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 4451 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CAD_domain . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 4451 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4451 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'N-terminal domain of caspase activated DNase' '[U-15N; U-13C]' . . 1 $CAD_domain . . 1.0 0.7 1.0 mM . . . . 4451 1 stop_ save_ ####################### # Sample conditions # ####################### save_Sample_conditions_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Sample_conditions_set_1 _Sample_condition_list.Entry_ID 4451 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.6 0.2 n/a 4451 1 temperature 298 1 K 4451 1 'ionic strength' 0.05 0.02 M 4451 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 4451 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 4451 _Software.ID 2 _Software.Name PIPP _Software.Version . _Software.Details . save_ save_PROCHEK-NMR _Software.Sf_category software _Software.Sf_framecode PROCHEK-NMR _Software.Entry_ID 4451 _Software.ID 3 _Software.Name PROCHEK-NMR _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4451 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4451 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 500 . . . 4451 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 4451 _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 '1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4451 1 2 '1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4451 1 3 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4451 1 4 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4451 1 5 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4451 1 6 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4451 1 7 '1H-13C NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4451 1 8 C(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4451 1 9 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4451 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4451 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4451 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4451 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4451 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4451 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4451 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4451 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H-13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4451 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name C(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4451 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_set_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_set_1 _Chem_shift_reference.Entry_ID 4451 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4451 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4451 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4451 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4451 _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_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_set_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 $sample_1 . 4451 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 8.53 0.03 . 1 . . . . . . . . 4451 1 2 . 1 1 1 1 MET HA H 1 4.53 0.03 . 1 . . . . . . . . 4451 1 3 . 1 1 1 1 MET HB2 H 1 2.09 0.03 . 2 . . . . . . . . 4451 1 4 . 1 1 1 1 MET HB3 H 1 2.02 0.03 . 2 . . . . . . . . 4451 1 5 . 1 1 1 1 MET HG2 H 1 2.54 0.03 . 2 . . . . . . . . 4451 1 6 . 1 1 1 1 MET HG3 H 1 2.60 0.03 . 2 . . . . . . . . 4451 1 7 . 1 1 1 1 MET HE1 H 1 2.11 0.03 . 1 . . . . . . . . 4451 1 8 . 1 1 1 1 MET HE2 H 1 2.11 0.03 . 1 . . . . . . . . 4451 1 9 . 1 1 1 1 MET HE3 H 1 2.11 0.03 . 1 . . . . . . . . 4451 1 10 . 1 1 1 1 MET C C 13 175.81 0.50 . 1 . . . . . . . . 4451 1 11 . 1 1 1 1 MET CA C 13 55.45 0.50 . 1 . . . . . . . . 4451 1 12 . 1 1 1 1 MET CB C 13 33.10 0.50 . 1 . . . . . . . . 4451 1 13 . 1 1 1 1 MET CG C 13 32.05 0.50 . 1 . . . . . . . . 4451 1 14 . 1 1 1 1 MET CE C 13 17.60 0.50 . 1 . . . . . . . . 4451 1 15 . 1 1 1 1 MET N N 15 123.36 0.25 . 1 . . . . . . . . 4451 1 16 . 1 1 2 2 CYS H H 1 8.52 0.03 . 1 . . . . . . . . 4451 1 17 . 1 1 2 2 CYS HA H 1 4.51 0.03 . 1 . . . . . . . . 4451 1 18 . 1 1 2 2 CYS HB2 H 1 2.95 0.03 . 1 . . . . . . . . 4451 1 19 . 1 1 2 2 CYS HB3 H 1 2.95 0.03 . 1 . . . . . . . . 4451 1 20 . 1 1 2 2 CYS C C 13 174.10 0.50 . 1 . . . . . . . . 4451 1 21 . 1 1 2 2 CYS CA C 13 58.50 0.50 . 1 . . . . . . . . 4451 1 22 . 1 1 2 2 CYS CB C 13 28.22 0.50 . 1 . . . . . . . . 4451 1 23 . 1 1 2 2 CYS N N 15 122.19 0.25 . 1 . . . . . . . . 4451 1 24 . 1 1 3 3 ALA H H 1 8.53 0.03 . 1 . . . . . . . . 4451 1 25 . 1 1 3 3 ALA HA H 1 4.39 0.03 . 1 . . . . . . . . 4451 1 26 . 1 1 3 3 ALA HB1 H 1 1.44 0.03 . 1 . . . . . . . . 4451 1 27 . 1 1 3 3 ALA HB2 H 1 1.44 0.03 . 1 . . . . . . . . 4451 1 28 . 1 1 3 3 ALA HB3 H 1 1.44 0.03 . 1 . . . . . . . . 4451 1 29 . 1 1 3 3 ALA C C 13 177.20 0.50 . 1 . . . . . . . . 4451 1 30 . 1 1 3 3 ALA CA C 13 52.60 0.50 . 1 . . . . . . . . 4451 1 31 . 1 1 3 3 ALA CB C 13 19.30 0.50 . 1 . . . . . . . . 4451 1 32 . 1 1 3 3 ALA N N 15 128.06 0.25 . 1 . . . . . . . . 4451 1 33 . 1 1 4 4 VAL H H 1 8.05 0.03 . 1 . . . . . . . . 4451 1 34 . 1 1 4 4 VAL HA H 1 4.22 0.03 . 1 . . . . . . . . 4451 1 35 . 1 1 4 4 VAL HB H 1 2.07 0.03 . 1 . . . . . . . . 4451 1 36 . 1 1 4 4 VAL HG11 H 1 0.96 0.03 . 1 . . . . . . . . 4451 1 37 . 1 1 4 4 VAL HG12 H 1 0.96 0.03 . 1 . . . . . . . . 4451 1 38 . 1 1 4 4 VAL HG13 H 1 0.96 0.03 . 1 . . . . . . . . 4451 1 39 . 1 1 4 4 VAL HG21 H 1 0.97 0.03 . 1 . . . . . . . . 4451 1 40 . 1 1 4 4 VAL HG22 H 1 0.97 0.03 . 1 . . . . . . . . 4451 1 41 . 1 1 4 4 VAL HG23 H 1 0.97 0.03 . 1 . . . . . . . . 4451 1 42 . 1 1 4 4 VAL C C 13 176.25 0.50 . 1 . . . . . . . . 4451 1 43 . 1 1 4 4 VAL CA C 13 62.00 0.50 . 1 . . . . . . . . 4451 1 44 . 1 1 4 4 VAL CB C 13 33.05 0.50 . 1 . . . . . . . . 4451 1 45 . 1 1 4 4 VAL CG1 C 13 21.32 0.50 . 1 . . . . . . . . 4451 1 46 . 1 1 4 4 VAL CG2 C 13 20.69 0.50 . 1 . . . . . . . . 4451 1 47 . 1 1 4 4 VAL N N 15 120.05 0.25 . 1 . . . . . . . . 4451 1 48 . 1 1 5 5 LEU H H 1 8.58 0.03 . 1 . . . . . . . . 4451 1 49 . 1 1 5 5 LEU HA H 1 4.46 0.03 . 1 . . . . . . . . 4451 1 50 . 1 1 5 5 LEU HB2 H 1 1.76 0.03 . 1 . . . . . . . . 4451 1 51 . 1 1 5 5 LEU HB3 H 1 1.76 0.03 . 1 . . . . . . . . 4451 1 52 . 1 1 5 5 LEU HG H 1 1.85 0.03 . 1 . . . . . . . . 4451 1 53 . 1 1 5 5 LEU HD11 H 1 1.03 0.03 . 1 . . . . . . . . 4451 1 54 . 1 1 5 5 LEU HD12 H 1 1.03 0.03 . 1 . . . . . . . . 4451 1 55 . 1 1 5 5 LEU HD13 H 1 1.03 0.03 . 1 . . . . . . . . 4451 1 56 . 1 1 5 5 LEU HD21 H 1 0.99 0.03 . 1 . . . . . . . . 4451 1 57 . 1 1 5 5 LEU HD22 H 1 0.99 0.03 . 1 . . . . . . . . 4451 1 58 . 1 1 5 5 LEU HD23 H 1 0.99 0.03 . 1 . . . . . . . . 4451 1 59 . 1 1 5 5 LEU C C 13 177.37 0.50 . 1 . . . . . . . . 4451 1 60 . 1 1 5 5 LEU CA C 13 54.85 0.50 . 1 . . . . . . . . 4451 1 61 . 1 1 5 5 LEU CB C 13 42.75 0.50 . 1 . . . . . . . . 4451 1 62 . 1 1 5 5 LEU CG C 13 27.25 0.50 . 1 . . . . . . . . 4451 1 63 . 1 1 5 5 LEU CD1 C 13 26.15 0.50 . 1 . . . . . . . . 4451 1 64 . 1 1 5 5 LEU CD2 C 13 23.55 0.50 . 1 . . . . . . . . 4451 1 65 . 1 1 5 5 LEU N N 15 126.77 0.25 . 1 . . . . . . . . 4451 1 66 . 1 1 6 6 ARG H H 1 8.56 0.03 . 1 . . . . . . . . 4451 1 67 . 1 1 6 6 ARG HA H 1 4.28 0.03 . 1 . . . . . . . . 4451 1 68 . 1 1 6 6 ARG HB2 H 1 1.88 0.03 . 2 . . . . . . . . 4451 1 69 . 1 1 6 6 ARG HB3 H 1 1.97 0.03 . 2 . . . . . . . . 4451 1 70 . 1 1 6 6 ARG HG2 H 1 1.72 0.03 . 2 . . . . . . . . 4451 1 71 . 1 1 6 6 ARG HG3 H 1 1.79 0.03 . 2 . . . . . . . . 4451 1 72 . 1 1 6 6 ARG HD2 H 1 3.29 0.03 . 1 . . . . . . . . 4451 1 73 . 1 1 6 6 ARG HD3 H 1 3.29 0.03 . 1 . . . . . . . . 4451 1 74 . 1 1 6 6 ARG HE H 1 7.29 0.03 . 1 . . . . . . . . 4451 1 75 . 1 1 6 6 ARG C C 13 176.39 0.50 . 1 . . . . . . . . 4451 1 76 . 1 1 6 6 ARG CA C 13 57.15 0.50 . 1 . . . . . . . . 4451 1 77 . 1 1 6 6 ARG CB C 13 30.70 0.50 . 1 . . . . . . . . 4451 1 78 . 1 1 6 6 ARG CG C 13 27.60 0.50 . 1 . . . . . . . . 4451 1 79 . 1 1 6 6 ARG CD C 13 43.20 0.50 . 1 . . . . . . . . 4451 1 80 . 1 1 6 6 ARG N N 15 122.43 0.25 . 1 . . . . . . . . 4451 1 81 . 1 1 6 6 ARG NE N 15 85.38 0.25 . 1 . . . . . . . . 4451 1 82 . 1 1 7 7 GLN H H 1 8.02 0.03 . 1 . . . . . . . . 4451 1 83 . 1 1 7 7 GLN HA H 1 4.77 0.03 . 1 . . . . . . . . 4451 1 84 . 1 1 7 7 GLN HB2 H 1 1.94 0.03 . 2 . . . . . . . . 4451 1 85 . 1 1 7 7 GLN HB3 H 1 2.14 0.03 . 2 . . . . . . . . 4451 1 86 . 1 1 7 7 GLN HG2 H 1 2.41 0.03 . 1 . . . . . . . . 4451 1 87 . 1 1 7 7 GLN HG3 H 1 2.41 0.03 . 1 . . . . . . . . 4451 1 88 . 1 1 7 7 GLN HE21 H 1 6.90 0.03 . 1 . . . . . . . . 4451 1 89 . 1 1 7 7 GLN HE22 H 1 7.57 0.03 . 1 . . . . . . . . 4451 1 90 . 1 1 7 7 GLN CA C 13 52.90 0.50 . 1 . . . . . . . . 4451 1 91 . 1 1 7 7 GLN CB C 13 29.50 0.50 . 1 . . . . . . . . 4451 1 92 . 1 1 7 7 GLN CG C 13 33.30 0.50 . 1 . . . . . . . . 4451 1 93 . 1 1 7 7 GLN N N 15 119.41 0.25 . 1 . . . . . . . . 4451 1 94 . 1 1 7 7 GLN NE2 N 15 113.03 0.25 . 1 . . . . . . . . 4451 1 95 . 1 1 8 8 PRO HA H 1 4.12 0.03 . 1 . . . . . . . . 4451 1 96 . 1 1 8 8 PRO HB2 H 1 1.74 0.03 . 2 . . . . . . . . 4451 1 97 . 1 1 8 8 PRO HB3 H 1 1.99 0.03 . 2 . . . . . . . . 4451 1 98 . 1 1 8 8 PRO HG2 H 1 1.86 0.03 . 2 . . . . . . . . 4451 1 99 . 1 1 8 8 PRO HG3 H 1 2.00 0.03 . 2 . . . . . . . . 4451 1 100 . 1 1 8 8 PRO HD2 H 1 3.68 0.03 . 2 . . . . . . . . 4451 1 101 . 1 1 8 8 PRO HD3 H 1 3.77 0.03 . 2 . . . . . . . . 4451 1 102 . 1 1 8 8 PRO C C 13 175.62 0.50 . 1 . . . . . . . . 4451 1 103 . 1 1 8 8 PRO CA C 13 63.00 0.50 . 1 . . . . . . . . 4451 1 104 . 1 1 8 8 PRO CB C 13 32.35 0.50 . 1 . . . . . . . . 4451 1 105 . 1 1 8 8 PRO CG C 13 27.40 0.50 . 1 . . . . . . . . 4451 1 106 . 1 1 8 8 PRO CD C 13 50.60 0.50 . 1 . . . . . . . . 4451 1 107 . 1 1 9 9 LYS H H 1 8.53 0.03 . 1 . . . . . . . . 4451 1 108 . 1 1 9 9 LYS HA H 1 4.52 0.03 . 1 . . . . . . . . 4451 1 109 . 1 1 9 9 LYS HB2 H 1 1.63 0.03 . 2 . . . . . . . . 4451 1 110 . 1 1 9 9 LYS HB3 H 1 1.68 0.03 . 2 . . . . . . . . 4451 1 111 . 1 1 9 9 LYS HG2 H 1 1.18 0.03 . 2 . . . . . . . . 4451 1 112 . 1 1 9 9 LYS HG3 H 1 1.23 0.03 . 2 . . . . . . . . 4451 1 113 . 1 1 9 9 LYS HD2 H 1 1.20 0.03 . 2 . . . . . . . . 4451 1 114 . 1 1 9 9 LYS HD3 H 1 1.37 0.03 . 2 . . . . . . . . 4451 1 115 . 1 1 9 9 LYS HE2 H 1 2.71 0.03 . 2 . . . . . . . . 4451 1 116 . 1 1 9 9 LYS HE3 H 1 2.80 0.03 . 2 . . . . . . . . 4451 1 117 . 1 1 9 9 LYS C C 13 175.53 0.50 . 1 . . . . . . . . 4451 1 118 . 1 1 9 9 LYS CA C 13 54.30 0.50 . 1 . . . . . . . . 4451 1 119 . 1 1 9 9 LYS CB C 13 33.25 0.50 . 1 . . . . . . . . 4451 1 120 . 1 1 9 9 LYS CG C 13 23.20 0.50 . 1 . . . . . . . . 4451 1 121 . 1 1 9 9 LYS CD C 13 27.55 0.50 . 1 . . . . . . . . 4451 1 122 . 1 1 9 9 LYS CE C 13 40.80 0.50 . 1 . . . . . . . . 4451 1 123 . 1 1 9 9 LYS N N 15 124.24 0.25 . 1 . . . . . . . . 4451 1 124 . 1 1 10 10 CYS H H 1 8.64 0.03 . 1 . . . . . . . . 4451 1 125 . 1 1 10 10 CYS HA H 1 5.05 0.03 . 1 . . . . . . . . 4451 1 126 . 1 1 10 10 CYS HB2 H 1 2.89 0.03 . 2 . . . . . . . . 4451 1 127 . 1 1 10 10 CYS HB3 H 1 2.96 0.03 . 2 . . . . . . . . 4451 1 128 . 1 1 10 10 CYS C C 13 174.97 0.50 . 1 . . . . . . . . 4451 1 129 . 1 1 10 10 CYS CA C 13 58.53 0.50 . 1 . . . . . . . . 4451 1 130 . 1 1 10 10 CYS CB C 13 27.90 0.50 . 1 . . . . . . . . 4451 1 131 . 1 1 10 10 CYS N N 15 123.90 0.25 . 1 . . . . . . . . 4451 1 132 . 1 1 11 11 VAL H H 1 8.94 0.03 . 1 . . . . . . . . 4451 1 133 . 1 1 11 11 VAL HA H 1 4.83 0.03 . 1 . . . . . . . . 4451 1 134 . 1 1 11 11 VAL HB H 1 2.50 0.03 . 1 . . . . . . . . 4451 1 135 . 1 1 11 11 VAL HG11 H 1 0.92 0.03 . 1 . . . . . . . . 4451 1 136 . 1 1 11 11 VAL HG12 H 1 0.92 0.03 . 1 . . . . . . . . 4451 1 137 . 1 1 11 11 VAL HG13 H 1 0.92 0.03 . 1 . . . . . . . . 4451 1 138 . 1 1 11 11 VAL HG21 H 1 0.87 0.03 . 1 . . . . . . . . 4451 1 139 . 1 1 11 11 VAL HG22 H 1 0.87 0.03 . 1 . . . . . . . . 4451 1 140 . 1 1 11 11 VAL HG23 H 1 0.87 0.03 . 1 . . . . . . . . 4451 1 141 . 1 1 11 11 VAL C C 13 174.66 0.50 . 1 . . . . . . . . 4451 1 142 . 1 1 11 11 VAL CA C 13 59.22 0.50 . 1 . . . . . . . . 4451 1 143 . 1 1 11 11 VAL CB C 13 35.50 0.50 . 1 . . . . . . . . 4451 1 144 . 1 1 11 11 VAL CG1 C 13 21.75 0.50 . 1 . . . . . . . . 4451 1 145 . 1 1 11 11 VAL CG2 C 13 19.72 0.50 . 1 . . . . . . . . 4451 1 146 . 1 1 11 11 VAL N N 15 119.14 0.25 . 1 . . . . . . . . 4451 1 147 . 1 1 12 12 LYS H H 1 8.84 0.03 . 1 . . . . . . . . 4451 1 148 . 1 1 12 12 LYS HA H 1 4.93 0.03 . 1 . . . . . . . . 4451 1 149 . 1 1 12 12 LYS HB2 H 1 1.70 0.03 . 2 . . . . . . . . 4451 1 150 . 1 1 12 12 LYS HB3 H 1 1.43 0.03 . 2 . . . . . . . . 4451 1 151 . 1 1 12 12 LYS HG2 H 1 1.23 0.03 . 2 . . . . . . . . 4451 1 152 . 1 1 12 12 LYS HG3 H 1 1.33 0.03 . 2 . . . . . . . . 4451 1 153 . 1 1 12 12 LYS HD2 H 1 1.47 0.03 . 2 . . . . . . . . 4451 1 154 . 1 1 12 12 LYS HD3 H 1 1.58 0.03 . 2 . . . . . . . . 4451 1 155 . 1 1 12 12 LYS HE2 H 1 2.88 0.03 . 1 . . . . . . . . 4451 1 156 . 1 1 12 12 LYS HE3 H 1 2.88 0.03 . 1 . . . . . . . . 4451 1 157 . 1 1 12 12 LYS C C 13 174.35 0.50 . 1 . . . . . . . . 4451 1 158 . 1 1 12 12 LYS CA C 13 54.60 0.50 . 1 . . . . . . . . 4451 1 159 . 1 1 12 12 LYS CB C 13 34.45 0.50 . 1 . . . . . . . . 4451 1 160 . 1 1 12 12 LYS CG C 13 24.80 0.50 . 1 . . . . . . . . 4451 1 161 . 1 1 12 12 LYS CD C 13 29.10 0.50 . 1 . . . . . . . . 4451 1 162 . 1 1 12 12 LYS CE C 13 41.85 0.50 . 1 . . . . . . . . 4451 1 163 . 1 1 12 12 LYS N N 15 122.40 0.25 . 1 . . . . . . . . 4451 1 164 . 1 1 13 13 LEU H H 1 9.30 0.03 . 1 . . . . . . . . 4451 1 165 . 1 1 13 13 LEU HA H 1 5.17 0.03 . 1 . . . . . . . . 4451 1 166 . 1 1 13 13 LEU HB2 H 1 1.51 0.03 . 2 . . . . . . . . 4451 1 167 . 1 1 13 13 LEU HB3 H 1 1.98 0.03 . 2 . . . . . . . . 4451 1 168 . 1 1 13 13 LEU HG H 1 1.85 0.03 . 1 . . . . . . . . 4451 1 169 . 1 1 13 13 LEU HD11 H 1 0.95 0.03 . 1 . . . . . . . . 4451 1 170 . 1 1 13 13 LEU HD12 H 1 0.95 0.03 . 1 . . . . . . . . 4451 1 171 . 1 1 13 13 LEU HD13 H 1 0.95 0.03 . 1 . . . . . . . . 4451 1 172 . 1 1 13 13 LEU HD21 H 1 1.00 0.03 . 1 . . . . . . . . 4451 1 173 . 1 1 13 13 LEU HD22 H 1 1.00 0.03 . 1 . . . . . . . . 4451 1 174 . 1 1 13 13 LEU HD23 H 1 1.00 0.03 . 1 . . . . . . . . 4451 1 175 . 1 1 13 13 LEU C C 13 174.87 0.50 . 1 . . . . . . . . 4451 1 176 . 1 1 13 13 LEU CA C 13 53.80 0.50 . 1 . . . . . . . . 4451 1 177 . 1 1 13 13 LEU CB C 13 47.00 0.50 . 1 . . . . . . . . 4451 1 178 . 1 1 13 13 LEU CG C 13 27.20 0.50 . 1 . . . . . . . . 4451 1 179 . 1 1 13 13 LEU CD1 C 13 26.20 0.50 . 1 . . . . . . . . 4451 1 180 . 1 1 13 13 LEU CD2 C 13 26.75 0.50 . 1 . . . . . . . . 4451 1 181 . 1 1 13 13 LEU N N 15 125.27 0.25 . 1 . . . . . . . . 4451 1 182 . 1 1 14 14 ARG H H 1 8.29 0.03 . 1 . . . . . . . . 4451 1 183 . 1 1 14 14 ARG HA H 1 4.89 0.03 . 1 . . . . . . . . 4451 1 184 . 1 1 14 14 ARG HB2 H 1 1.58 0.03 . 2 . . . . . . . . 4451 1 185 . 1 1 14 14 ARG HB3 H 1 1.80 0.03 . 2 . . . . . . . . 4451 1 186 . 1 1 14 14 ARG HG2 H 1 1.36 0.03 . 2 . . . . . . . . 4451 1 187 . 1 1 14 14 ARG HG3 H 1 1.53 0.03 . 2 . . . . . . . . 4451 1 188 . 1 1 14 14 ARG HD2 H 1 2.52 0.03 . 1 . . . . . . . . 4451 1 189 . 1 1 14 14 ARG HD3 H 1 2.52 0.03 . 1 . . . . . . . . 4451 1 190 . 1 1 14 14 ARG HE H 1 7.34 0.03 . 1 . . . . . . . . 4451 1 191 . 1 1 14 14 ARG C C 13 172.92 0.50 . 1 . . . . . . . . 4451 1 192 . 1 1 14 14 ARG CA C 13 54.05 0.50 . 1 . . . . . . . . 4451 1 193 . 1 1 14 14 ARG CB C 13 35.20 0.50 . 1 . . . . . . . . 4451 1 194 . 1 1 14 14 ARG CG C 13 26.85 0.50 . 1 . . . . . . . . 4451 1 195 . 1 1 14 14 ARG CD C 13 43.50 0.50 . 1 . . . . . . . . 4451 1 196 . 1 1 14 14 ARG N N 15 123.12 0.25 . 1 . . . . . . . . 4451 1 197 . 1 1 14 14 ARG NE N 15 84.73 0.25 . 1 . . . . . . . . 4451 1 198 . 1 1 15 15 ALA H H 1 8.75 0.03 . 1 . . . . . . . . 4451 1 199 . 1 1 15 15 ALA HA H 1 4.63 0.03 . 1 . . . . . . . . 4451 1 200 . 1 1 15 15 ALA HB1 H 1 0.61 0.03 . 1 . . . . . . . . 4451 1 201 . 1 1 15 15 ALA HB2 H 1 0.61 0.03 . 1 . . . . . . . . 4451 1 202 . 1 1 15 15 ALA HB3 H 1 0.61 0.03 . 1 . . . . . . . . 4451 1 203 . 1 1 15 15 ALA C C 13 177.48 0.50 . 1 . . . . . . . . 4451 1 204 . 1 1 15 15 ALA CA C 13 50.60 0.50 . 1 . . . . . . . . 4451 1 205 . 1 1 15 15 ALA CB C 13 20.80 0.50 . 1 . . . . . . . . 4451 1 206 . 1 1 15 15 ALA N N 15 122.57 0.25 . 1 . . . . . . . . 4451 1 207 . 1 1 16 16 LEU H H 1 8.86 0.03 . 1 . . . . . . . . 4451 1 208 . 1 1 16 16 LEU HA H 1 3.89 0.03 . 1 . . . . . . . . 4451 1 209 . 1 1 16 16 LEU HB2 H 1 1.08 0.03 . 2 . . . . . . . . 4451 1 210 . 1 1 16 16 LEU HB3 H 1 1.51 0.03 . 2 . . . . . . . . 4451 1 211 . 1 1 16 16 LEU HG H 1 1.30 0.03 . 1 . . . . . . . . 4451 1 212 . 1 1 16 16 LEU HD11 H 1 0.87 0.03 . 1 . . . . . . . . 4451 1 213 . 1 1 16 16 LEU HD12 H 1 0.87 0.03 . 1 . . . . . . . . 4451 1 214 . 1 1 16 16 LEU HD13 H 1 0.87 0.03 . 1 . . . . . . . . 4451 1 215 . 1 1 16 16 LEU HD21 H 1 0.70 0.03 . 1 . . . . . . . . 4451 1 216 . 1 1 16 16 LEU HD22 H 1 0.70 0.03 . 1 . . . . . . . . 4451 1 217 . 1 1 16 16 LEU HD23 H 1 0.70 0.03 . 1 . . . . . . . . 4451 1 218 . 1 1 16 16 LEU C C 13 178.41 0.50 . 1 . . . . . . . . 4451 1 219 . 1 1 16 16 LEU CA C 13 57.20 0.50 . 1 . . . . . . . . 4451 1 220 . 1 1 16 16 LEU CB C 13 41.65 0.50 . 1 . . . . . . . . 4451 1 221 . 1 1 16 16 LEU CG C 13 26.95 0.50 . 1 . . . . . . . . 4451 1 222 . 1 1 16 16 LEU CD1 C 13 24.90 0.50 . 1 . . . . . . . . 4451 1 223 . 1 1 16 16 LEU CD2 C 13 24.00 0.50 . 1 . . . . . . . . 4451 1 224 . 1 1 16 16 LEU N N 15 120.22 0.25 . 1 . . . . . . . . 4451 1 225 . 1 1 17 17 HIS H H 1 8.42 0.03 . 1 . . . . . . . . 4451 1 226 . 1 1 17 17 HIS HA H 1 4.75 0.03 . 1 . . . . . . . . 4451 1 227 . 1 1 17 17 HIS HB2 H 1 3.22 0.03 . 2 . . . . . . . . 4451 1 228 . 1 1 17 17 HIS HB3 H 1 3.52 0.03 . 2 . . . . . . . . 4451 1 229 . 1 1 17 17 HIS HD2 H 1 7.39 0.03 . 1 . . . . . . . . 4451 1 230 . 1 1 17 17 HIS C C 13 173.84 0.50 . 1 . . . . . . . . 4451 1 231 . 1 1 17 17 HIS CA C 13 55.10 0.50 . 1 . . . . . . . . 4451 1 232 . 1 1 17 17 HIS CB C 13 27.80 0.50 . 1 . . . . . . . . 4451 1 233 . 1 1 17 17 HIS CD2 C 13 120.40 0.50 . 1 . . . . . . . . 4451 1 234 . 1 1 17 17 HIS N N 15 113.40 0.25 . 1 . . . . . . . . 4451 1 235 . 1 1 18 18 SER H H 1 7.16 0.03 . 1 . . . . . . . . 4451 1 236 . 1 1 18 18 SER HA H 1 4.75 0.03 . 1 . . . . . . . . 4451 1 237 . 1 1 18 18 SER HB2 H 1 3.65 0.03 . 2 . . . . . . . . 4451 1 238 . 1 1 18 18 SER HB3 H 1 3.98 0.03 . 2 . . . . . . . . 4451 1 239 . 1 1 18 18 SER C C 13 174.63 0.50 . 1 . . . . . . . . 4451 1 240 . 1 1 18 18 SER CA C 13 56.90 0.50 . 1 . . . . . . . . 4451 1 241 . 1 1 18 18 SER CB C 13 64.75 0.50 . 1 . . . . . . . . 4451 1 242 . 1 1 18 18 SER N N 15 112.38 0.25 . 1 . . . . . . . . 4451 1 243 . 1 1 19 19 ALA H H 1 9.05 0.03 . 1 . . . . . . . . 4451 1 244 . 1 1 19 19 ALA HA H 1 4.53 0.03 . 1 . . . . . . . . 4451 1 245 . 1 1 19 19 ALA HB1 H 1 1.49 0.03 . 1 . . . . . . . . 4451 1 246 . 1 1 19 19 ALA HB2 H 1 1.49 0.03 . 1 . . . . . . . . 4451 1 247 . 1 1 19 19 ALA HB3 H 1 1.49 0.03 . 1 . . . . . . . . 4451 1 248 . 1 1 19 19 ALA C C 13 177.79 0.50 . 1 . . . . . . . . 4451 1 249 . 1 1 19 19 ALA CA C 13 52.40 0.50 . 1 . . . . . . . . 4451 1 250 . 1 1 19 19 ALA CB C 13 19.25 0.50 . 1 . . . . . . . . 4451 1 251 . 1 1 19 19 ALA N N 15 130.03 0.25 . 1 . . . . . . . . 4451 1 252 . 1 1 20 20 CYS H H 1 8.26 0.03 . 1 . . . . . . . . 4451 1 253 . 1 1 20 20 CYS HA H 1 4.31 0.03 . 1 . . . . . . . . 4451 1 254 . 1 1 20 20 CYS HB2 H 1 2.66 0.03 . 2 . . . . . . . . 4451 1 255 . 1 1 20 20 CYS HB3 H 1 2.79 0.03 . 2 . . . . . . . . 4451 1 256 . 1 1 20 20 CYS C C 13 173.34 0.50 . 1 . . . . . . . . 4451 1 257 . 1 1 20 20 CYS CA C 13 59.10 0.50 . 1 . . . . . . . . 4451 1 258 . 1 1 20 20 CYS CB C 13 28.75 0.50 . 1 . . . . . . . . 4451 1 259 . 1 1 20 20 CYS N N 15 118.48 0.25 . 1 . . . . . . . . 4451 1 260 . 1 1 21 21 LYS H H 1 8.26 0.03 . 1 . . . . . . . . 4451 1 261 . 1 1 21 21 LYS HA H 1 5.00 0.03 . 1 . . . . . . . . 4451 1 262 . 1 1 21 21 LYS HB2 H 1 1.59 0.03 . 2 . . . . . . . . 4451 1 263 . 1 1 21 21 LYS HB3 H 1 1.63 0.03 . 2 . . . . . . . . 4451 1 264 . 1 1 21 21 LYS HG2 H 1 1.21 0.03 . 2 . . . . . . . . 4451 1 265 . 1 1 21 21 LYS HG3 H 1 1.34 0.03 . 2 . . . . . . . . 4451 1 266 . 1 1 21 21 LYS HD2 H 1 1.55 0.03 . 2 . . . . . . . . 4451 1 267 . 1 1 21 21 LYS HD3 H 1 1.61 0.03 . 2 . . . . . . . . 4451 1 268 . 1 1 21 21 LYS HE2 H 1 2.79 0.03 . 2 . . . . . . . . 4451 1 269 . 1 1 21 21 LYS HE3 H 1 2.86 0.03 . 2 . . . . . . . . 4451 1 270 . 1 1 21 21 LYS C C 13 175.47 0.50 . 1 . . . . . . . . 4451 1 271 . 1 1 21 21 LYS CA C 13 55.10 0.50 . 1 . . . . . . . . 4451 1 272 . 1 1 21 21 LYS CB C 13 34.70 0.50 . 1 . . . . . . . . 4451 1 273 . 1 1 21 21 LYS CG C 13 24.85 0.50 . 1 . . . . . . . . 4451 1 274 . 1 1 21 21 LYS CD C 13 29.50 0.50 . 1 . . . . . . . . 4451 1 275 . 1 1 21 21 LYS CE C 13 41.35 0.50 . 1 . . . . . . . . 4451 1 276 . 1 1 21 21 LYS N N 15 123.91 0.25 . 1 . . . . . . . . 4451 1 277 . 1 1 22 22 PHE H H 1 9.02 0.03 . 1 . . . . . . . . 4451 1 278 . 1 1 22 22 PHE HA H 1 5.12 0.03 . 1 . . . . . . . . 4451 1 279 . 1 1 22 22 PHE HB2 H 1 2.65 0.03 . 2 . . . . . . . . 4451 1 280 . 1 1 22 22 PHE HB3 H 1 3.13 0.03 . 2 . . . . . . . . 4451 1 281 . 1 1 22 22 PHE HD1 H 1 6.97 0.03 . 1 . . . . . . . . 4451 1 282 . 1 1 22 22 PHE HD2 H 1 6.97 0.03 . 1 . . . . . . . . 4451 1 283 . 1 1 22 22 PHE HE1 H 1 6.89 0.03 . 1 . . . . . . . . 4451 1 284 . 1 1 22 22 PHE HE2 H 1 6.89 0.03 . 1 . . . . . . . . 4451 1 285 . 1 1 22 22 PHE HZ H 1 7.13 0.03 . 1 . . . . . . . . 4451 1 286 . 1 1 22 22 PHE C C 13 174.74 0.50 . 1 . . . . . . . . 4451 1 287 . 1 1 22 22 PHE CA C 13 55.30 0.50 . 1 . . . . . . . . 4451 1 288 . 1 1 22 22 PHE CB C 13 42.35 0.50 . 1 . . . . . . . . 4451 1 289 . 1 1 22 22 PHE CD1 C 13 131.40 0.50 . 1 . . . . . . . . 4451 1 290 . 1 1 22 22 PHE CD2 C 13 131.40 0.50 . 1 . . . . . . . . 4451 1 291 . 1 1 22 22 PHE CE1 C 13 131.30 0.50 . 1 . . . . . . . . 4451 1 292 . 1 1 22 22 PHE CE2 C 13 131.30 0.50 . 1 . . . . . . . . 4451 1 293 . 1 1 22 22 PHE CZ C 13 129.70 0.50 . 1 . . . . . . . . 4451 1 294 . 1 1 22 22 PHE N N 15 124.10 0.25 . 1 . . . . . . . . 4451 1 295 . 1 1 23 23 GLY H H 1 8.91 0.03 . 1 . . . . . . . . 4451 1 296 . 1 1 23 23 GLY HA2 H 1 3.52 0.03 . 2 . . . . . . . . 4451 1 297 . 1 1 23 23 GLY HA3 H 1 4.81 0.03 . 2 . . . . . . . . 4451 1 298 . 1 1 23 23 GLY C C 13 172.94 0.50 . 1 . . . . . . . . 4451 1 299 . 1 1 23 23 GLY CA C 13 45.25 0.50 . 1 . . . . . . . . 4451 1 300 . 1 1 23 23 GLY N N 15 114.62 0.25 . 1 . . . . . . . . 4451 1 301 . 1 1 24 24 VAL H H 1 8.51 0.03 . 1 . . . . . . . . 4451 1 302 . 1 1 24 24 VAL HA H 1 4.28 0.03 . 1 . . . . . . . . 4451 1 303 . 1 1 24 24 VAL HB H 1 1.38 0.03 . 1 . . . . . . . . 4451 1 304 . 1 1 24 24 VAL HG11 H 1 0.72 0.03 . 1 . . . . . . . . 4451 1 305 . 1 1 24 24 VAL HG12 H 1 0.72 0.03 . 1 . . . . . . . . 4451 1 306 . 1 1 24 24 VAL HG13 H 1 0.72 0.03 . 1 . . . . . . . . 4451 1 307 . 1 1 24 24 VAL HG21 H 1 0.80 0.03 . 1 . . . . . . . . 4451 1 308 . 1 1 24 24 VAL HG22 H 1 0.80 0.03 . 1 . . . . . . . . 4451 1 309 . 1 1 24 24 VAL HG23 H 1 0.80 0.03 . 1 . . . . . . . . 4451 1 310 . 1 1 24 24 VAL C C 13 171.74 0.50 . 1 . . . . . . . . 4451 1 311 . 1 1 24 24 VAL CA C 13 60.40 0.50 . 1 . . . . . . . . 4451 1 312 . 1 1 24 24 VAL CB C 13 34.90 0.50 . 1 . . . . . . . . 4451 1 313 . 1 1 24 24 VAL CG1 C 13 21.85 0.50 . 1 . . . . . . . . 4451 1 314 . 1 1 24 24 VAL CG2 C 13 22.10 0.50 . 1 . . . . . . . . 4451 1 315 . 1 1 24 24 VAL N N 15 126.18 0.25 . 1 . . . . . . . . 4451 1 316 . 1 1 25 25 ALA H H 1 8.21 0.03 . 1 . . . . . . . . 4451 1 317 . 1 1 25 25 ALA HA H 1 5.68 0.03 . 1 . . . . . . . . 4451 1 318 . 1 1 25 25 ALA HB1 H 1 1.25 0.03 . 1 . . . . . . . . 4451 1 319 . 1 1 25 25 ALA HB2 H 1 1.25 0.03 . 1 . . . . . . . . 4451 1 320 . 1 1 25 25 ALA HB3 H 1 1.25 0.03 . 1 . . . . . . . . 4451 1 321 . 1 1 25 25 ALA C C 13 176.87 0.50 . 1 . . . . . . . . 4451 1 322 . 1 1 25 25 ALA CA C 13 49.65 0.50 . 1 . . . . . . . . 4451 1 323 . 1 1 25 25 ALA CB C 13 21.60 0.50 . 1 . . . . . . . . 4451 1 324 . 1 1 25 25 ALA N N 15 128.99 0.25 . 1 . . . . . . . . 4451 1 325 . 1 1 26 26 ALA H H 1 8.83 0.03 . 1 . . . . . . . . 4451 1 326 . 1 1 26 26 ALA HA H 1 4.85 0.03 . 1 . . . . . . . . 4451 1 327 . 1 1 26 26 ALA HB1 H 1 1.48 0.03 . 1 . . . . . . . . 4451 1 328 . 1 1 26 26 ALA HB2 H 1 1.48 0.03 . 1 . . . . . . . . 4451 1 329 . 1 1 26 26 ALA HB3 H 1 1.48 0.03 . 1 . . . . . . . . 4451 1 330 . 1 1 26 26 ALA C C 13 176.61 0.50 . 1 . . . . . . . . 4451 1 331 . 1 1 26 26 ALA CA C 13 51.30 0.50 . 1 . . . . . . . . 4451 1 332 . 1 1 26 26 ALA CB C 13 24.50 0.50 . 1 . . . . . . . . 4451 1 333 . 1 1 26 26 ALA N N 15 121.60 0.25 . 1 . . . . . . . . 4451 1 334 . 1 1 27 27 ARG H H 1 9.18 0.03 . 1 . . . . . . . . 4451 1 335 . 1 1 27 27 ARG HA H 1 4.63 0.03 . 1 . . . . . . . . 4451 1 336 . 1 1 27 27 ARG HB2 H 1 1.78 0.03 . 2 . . . . . . . . 4451 1 337 . 1 1 27 27 ARG HB3 H 1 2.22 0.03 . 2 . . . . . . . . 4451 1 338 . 1 1 27 27 ARG HG2 H 1 1.29 0.03 . 2 . . . . . . . . 4451 1 339 . 1 1 27 27 ARG HG3 H 1 1.72 0.03 . 2 . . . . . . . . 4451 1 340 . 1 1 27 27 ARG HD2 H 1 3.24 0.03 . 1 . . . . . . . . 4451 1 341 . 1 1 27 27 ARG HD3 H 1 3.24 0.03 . 1 . . . . . . . . 4451 1 342 . 1 1 27 27 ARG HE H 1 7.31 0.03 . 1 . . . . . . . . 4451 1 343 . 1 1 27 27 ARG C C 13 174.75 0.50 . 1 . . . . . . . . 4451 1 344 . 1 1 27 27 ARG CA C 13 56.30 0.50 . 1 . . . . . . . . 4451 1 345 . 1 1 27 27 ARG CB C 13 31.50 0.50 . 1 . . . . . . . . 4451 1 346 . 1 1 27 27 ARG CG C 13 28.70 0.50 . 1 . . . . . . . . 4451 1 347 . 1 1 27 27 ARG CD C 13 43.50 0.50 . 1 . . . . . . . . 4451 1 348 . 1 1 27 27 ARG N N 15 118.63 0.25 . 1 . . . . . . . . 4451 1 349 . 1 1 27 27 ARG NE N 15 85.67 0.25 . 1 . . . . . . . . 4451 1 350 . 1 1 28 28 SER H H 1 7.30 0.03 . 1 . . . . . . . . 4451 1 351 . 1 1 28 28 SER HA H 1 4.24 0.03 . 1 . . . . . . . . 4451 1 352 . 1 1 28 28 SER HB2 H 1 3.96 0.03 . 2 . . . . . . . . 4451 1 353 . 1 1 28 28 SER HB3 H 1 4.23 0.03 . 2 . . . . . . . . 4451 1 354 . 1 1 28 28 SER C C 13 173.33 0.50 . 1 . . . . . . . . 4451 1 355 . 1 1 28 28 SER CA C 13 56.70 0.50 . 1 . . . . . . . . 4451 1 356 . 1 1 28 28 SER CB C 13 66.15 0.50 . 1 . . . . . . . . 4451 1 357 . 1 1 28 28 SER N N 15 111.11 0.25 . 1 . . . . . . . . 4451 1 358 . 1 1 29 29 CYS H H 1 9.34 0.03 . 1 . . . . . . . . 4451 1 359 . 1 1 29 29 CYS HA H 1 3.43 0.03 . 1 . . . . . . . . 4451 1 360 . 1 1 29 29 CYS HB2 H 1 2.64 0.03 . 2 . . . . . . . . 4451 1 361 . 1 1 29 29 CYS HB3 H 1 2.86 0.03 . 2 . . . . . . . . 4451 1 362 . 1 1 29 29 CYS C C 13 176.31 0.50 . 1 . . . . . . . . 4451 1 363 . 1 1 29 29 CYS CA C 13 63.40 0.50 . 1 . . . . . . . . 4451 1 364 . 1 1 29 29 CYS CB C 13 26.40 0.50 . 1 . . . . . . . . 4451 1 365 . 1 1 29 29 CYS N N 15 122.10 0.25 . 1 . . . . . . . . 4451 1 366 . 1 1 30 30 GLN H H 1 8.79 0.03 . 1 . . . . . . . . 4451 1 367 . 1 1 30 30 GLN HA H 1 3.96 0.03 . 1 . . . . . . . . 4451 1 368 . 1 1 30 30 GLN HB2 H 1 1.99 0.03 . 2 . . . . . . . . 4451 1 369 . 1 1 30 30 GLN HB3 H 1 2.10 0.03 . 2 . . . . . . . . 4451 1 370 . 1 1 30 30 GLN HG2 H 1 2.43 0.03 . 1 . . . . . . . . 4451 1 371 . 1 1 30 30 GLN HG3 H 1 2.43 0.03 . 1 . . . . . . . . 4451 1 372 . 1 1 30 30 GLN HE21 H 1 6.96 0.03 . 1 . . . . . . . . 4451 1 373 . 1 1 30 30 GLN HE22 H 1 7.59 0.03 . 1 . . . . . . . . 4451 1 374 . 1 1 30 30 GLN C C 13 178.12 0.50 . 1 . . . . . . . . 4451 1 375 . 1 1 30 30 GLN CA C 13 59.25 0.50 . 1 . . . . . . . . 4451 1 376 . 1 1 30 30 GLN CB C 13 27.85 0.50 . 1 . . . . . . . . 4451 1 377 . 1 1 30 30 GLN CG C 13 34.05 0.50 . 1 . . . . . . . . 4451 1 378 . 1 1 30 30 GLN N N 15 119.35 0.25 . 1 . . . . . . . . 4451 1 379 . 1 1 30 30 GLN NE2 N 15 113.53 0.25 . 1 . . . . . . . . 4451 1 380 . 1 1 31 31 GLU H H 1 7.54 0.03 . 1 . . . . . . . . 4451 1 381 . 1 1 31 31 GLU HA H 1 4.01 0.03 . 1 . . . . . . . . 4451 1 382 . 1 1 31 31 GLU HB2 H 1 2.08 0.03 . 1 . . . . . . . . 4451 1 383 . 1 1 31 31 GLU HB3 H 1 2.08 0.03 . 1 . . . . . . . . 4451 1 384 . 1 1 31 31 GLU HG2 H 1 2.14 0.03 . 2 . . . . . . . . 4451 1 385 . 1 1 31 31 GLU HG3 H 1 2.51 0.03 . 2 . . . . . . . . 4451 1 386 . 1 1 31 31 GLU C C 13 177.78 0.50 . 1 . . . . . . . . 4451 1 387 . 1 1 31 31 GLU CA C 13 58.95 0.50 . 1 . . . . . . . . 4451 1 388 . 1 1 31 31 GLU CB C 13 30.15 0.50 . 1 . . . . . . . . 4451 1 389 . 1 1 31 31 GLU CG C 13 36.25 0.50 . 1 . . . . . . . . 4451 1 390 . 1 1 31 31 GLU N N 15 120.68 0.25 . 1 . . . . . . . . 4451 1 391 . 1 1 32 32 LEU H H 1 7.67 0.03 . 1 . . . . . . . . 4451 1 392 . 1 1 32 32 LEU HA H 1 3.83 0.03 . 1 . . . . . . . . 4451 1 393 . 1 1 32 32 LEU HB2 H 1 1.45 0.03 . 2 . . . . . . . . 4451 1 394 . 1 1 32 32 LEU HB3 H 1 1.86 0.03 . 2 . . . . . . . . 4451 1 395 . 1 1 32 32 LEU HG H 1 1.60 0.03 . 1 . . . . . . . . 4451 1 396 . 1 1 32 32 LEU HD11 H 1 0.88 0.03 . 1 . . . . . . . . 4451 1 397 . 1 1 32 32 LEU HD12 H 1 0.88 0.03 . 1 . . . . . . . . 4451 1 398 . 1 1 32 32 LEU HD13 H 1 0.88 0.03 . 1 . . . . . . . . 4451 1 399 . 1 1 32 32 LEU HD21 H 1 0.95 0.03 . 1 . . . . . . . . 4451 1 400 . 1 1 32 32 LEU HD22 H 1 0.95 0.03 . 1 . . . . . . . . 4451 1 401 . 1 1 32 32 LEU HD23 H 1 0.95 0.03 . 1 . . . . . . . . 4451 1 402 . 1 1 32 32 LEU C C 13 178.15 0.50 . 1 . . . . . . . . 4451 1 403 . 1 1 32 32 LEU CA C 13 58.05 0.50 . 1 . . . . . . . . 4451 1 404 . 1 1 32 32 LEU CB C 13 41.65 0.50 . 1 . . . . . . . . 4451 1 405 . 1 1 32 32 LEU CG C 13 27.15 0.50 . 1 . . . . . . . . 4451 1 406 . 1 1 32 32 LEU CD1 C 13 24.90 0.50 . 1 . . . . . . . . 4451 1 407 . 1 1 32 32 LEU CD2 C 13 27.55 0.50 . 1 . . . . . . . . 4451 1 408 . 1 1 32 32 LEU N N 15 120.83 0.25 . 1 . . . . . . . . 4451 1 409 . 1 1 33 33 LEU H H 1 8.53 0.03 . 1 . . . . . . . . 4451 1 410 . 1 1 33 33 LEU HA H 1 3.91 0.03 . 1 . . . . . . . . 4451 1 411 . 1 1 33 33 LEU HB2 H 1 1.71 0.03 . 1 . . . . . . . . 4451 1 412 . 1 1 33 33 LEU HB3 H 1 1.71 0.03 . 1 . . . . . . . . 4451 1 413 . 1 1 33 33 LEU HG H 1 1.57 0.03 . 1 . . . . . . . . 4451 1 414 . 1 1 33 33 LEU HD11 H 1 0.77 0.03 . 1 . . . . . . . . 4451 1 415 . 1 1 33 33 LEU HD12 H 1 0.77 0.03 . 1 . . . . . . . . 4451 1 416 . 1 1 33 33 LEU HD13 H 1 0.77 0.03 . 1 . . . . . . . . 4451 1 417 . 1 1 33 33 LEU HD21 H 1 0.81 0.03 . 1 . . . . . . . . 4451 1 418 . 1 1 33 33 LEU HD22 H 1 0.81 0.03 . 1 . . . . . . . . 4451 1 419 . 1 1 33 33 LEU HD23 H 1 0.81 0.03 . 1 . . . . . . . . 4451 1 420 . 1 1 33 33 LEU C C 13 178.45 0.50 . 1 . . . . . . . . 4451 1 421 . 1 1 33 33 LEU CA C 13 58.60 0.50 . 1 . . . . . . . . 4451 1 422 . 1 1 33 33 LEU CB C 13 42.30 0.50 . 1 . . . . . . . . 4451 1 423 . 1 1 33 33 LEU CG C 13 27.25 0.50 . 1 . . . . . . . . 4451 1 424 . 1 1 33 33 LEU CD1 C 13 24.60 0.50 . 1 . . . . . . . . 4451 1 425 . 1 1 33 33 LEU CD2 C 13 25.25 0.50 . 1 . . . . . . . . 4451 1 426 . 1 1 33 33 LEU N N 15 120.24 0.25 . 1 . . . . . . . . 4451 1 427 . 1 1 34 34 ARG H H 1 8.06 0.03 . 1 . . . . . . . . 4451 1 428 . 1 1 34 34 ARG HA H 1 4.09 0.03 . 1 . . . . . . . . 4451 1 429 . 1 1 34 34 ARG HB2 H 1 1.96 0.03 . 1 . . . . . . . . 4451 1 430 . 1 1 34 34 ARG HB3 H 1 1.96 0.03 . 1 . . . . . . . . 4451 1 431 . 1 1 34 34 ARG HG2 H 1 1.63 0.03 . 0 . . . . . . . . 4451 1 432 . 1 1 34 34 ARG HG3 H 1 1.79 0.03 . 0 . . . . . . . . 4451 1 433 . 1 1 34 34 ARG HD2 H 1 3.25 0.03 . 1 . . . . . . . . 4451 1 434 . 1 1 34 34 ARG HD3 H 1 3.25 0.03 . 1 . . . . . . . . 4451 1 435 . 1 1 34 34 ARG HE H 1 7.41 0.03 . 1 . . . . . . . . 4451 1 436 . 1 1 34 34 ARG C C 13 179.04 0.50 . 1 . . . . . . . . 4451 1 437 . 1 1 34 34 ARG CA C 13 60.20 0.50 . 1 . . . . . . . . 4451 1 438 . 1 1 34 34 ARG CB C 13 30.15 0.50 . 1 . . . . . . . . 4451 1 439 . 1 1 34 34 ARG CG C 13 27.55 0.50 . 1 . . . . . . . . 4451 1 440 . 1 1 34 34 ARG CD C 13 43.35 0.50 . 1 . . . . . . . . 4451 1 441 . 1 1 34 34 ARG N N 15 119.76 0.25 . 1 . . . . . . . . 4451 1 442 . 1 1 34 34 ARG NE N 15 85.00 0.25 . 1 . . . . . . . . 4451 1 443 . 1 1 35 35 LYS H H 1 8.38 0.03 . 1 . . . . . . . . 4451 1 444 . 1 1 35 35 LYS HA H 1 4.00 0.03 . 1 . . . . . . . . 4451 1 445 . 1 1 35 35 LYS HB2 H 1 1.88 0.03 . 2 . . . . . . . . 4451 1 446 . 1 1 35 35 LYS HB3 H 1 1.91 0.03 . 2 . . . . . . . . 4451 1 447 . 1 1 35 35 LYS HG2 H 1 1.51 0.03 . 2 . . . . . . . . 4451 1 448 . 1 1 35 35 LYS HG3 H 1 1.89 0.03 . 2 . . . . . . . . 4451 1 449 . 1 1 35 35 LYS HD2 H 1 1.64 0.03 . 2 . . . . . . . . 4451 1 450 . 1 1 35 35 LYS HD3 H 1 1.78 0.03 . 2 . . . . . . . . 4451 1 451 . 1 1 35 35 LYS HE2 H 1 3.12 0.03 . 1 . . . . . . . . 4451 1 452 . 1 1 35 35 LYS HE3 H 1 3.12 0.03 . 1 . . . . . . . . 4451 1 453 . 1 1 35 35 LYS C C 13 180.78 0.50 . 1 . . . . . . . . 4451 1 454 . 1 1 35 35 LYS CA C 13 60.00 0.50 . 1 . . . . . . . . 4451 1 455 . 1 1 35 35 LYS CB C 13 33.70 0.50 . 1 . . . . . . . . 4451 1 456 . 1 1 35 35 LYS CG C 13 26.95 0.50 . 1 . . . . . . . . 4451 1 457 . 1 1 35 35 LYS CD C 13 30.45 0.50 . 1 . . . . . . . . 4451 1 458 . 1 1 35 35 LYS CE C 13 42.20 0.50 . 1 . . . . . . . . 4451 1 459 . 1 1 35 35 LYS N N 15 117.57 0.25 . 1 . . . . . . . . 4451 1 460 . 1 1 36 36 GLY H H 1 9.25 0.03 . 1 . . . . . . . . 4451 1 461 . 1 1 36 36 GLY HA2 H 1 3.66 0.03 . 2 . . . . . . . . 4451 1 462 . 1 1 36 36 GLY HA3 H 1 3.71 0.03 . 2 . . . . . . . . 4451 1 463 . 1 1 36 36 GLY C C 13 174.63 0.50 . 1 . . . . . . . . 4451 1 464 . 1 1 36 36 GLY CA C 13 47.95 0.50 . 1 . . . . . . . . 4451 1 465 . 1 1 36 36 GLY N N 15 109.06 0.25 . 1 . . . . . . . . 4451 1 466 . 1 1 37 37 CYS H H 1 8.91 0.03 . 1 . . . . . . . . 4451 1 467 . 1 1 37 37 CYS HA H 1 4.06 0.03 . 1 . . . . . . . . 4451 1 468 . 1 1 37 37 CYS HB2 H 1 2.97 0.03 . 2 . . . . . . . . 4451 1 469 . 1 1 37 37 CYS HB3 H 1 3.37 0.03 . 2 . . . . . . . . 4451 1 470 . 1 1 37 37 CYS C C 13 177.77 0.50 . 1 . . . . . . . . 4451 1 471 . 1 1 37 37 CYS CA C 13 66.25 0.50 . 1 . . . . . . . . 4451 1 472 . 1 1 37 37 CYS CB C 13 26.00 0.50 . 1 . . . . . . . . 4451 1 473 . 1 1 37 37 CYS N N 15 121.81 0.25 . 1 . . . . . . . . 4451 1 474 . 1 1 38 38 VAL H H 1 7.77 0.03 . 1 . . . . . . . . 4451 1 475 . 1 1 38 38 VAL HA H 1 3.80 0.03 . 1 . . . . . . . . 4451 1 476 . 1 1 38 38 VAL HB H 1 2.09 0.03 . 1 . . . . . . . . 4451 1 477 . 1 1 38 38 VAL HG11 H 1 0.92 0.03 . 1 . . . . . . . . 4451 1 478 . 1 1 38 38 VAL HG12 H 1 0.92 0.03 . 1 . . . . . . . . 4451 1 479 . 1 1 38 38 VAL HG13 H 1 0.92 0.03 . 1 . . . . . . . . 4451 1 480 . 1 1 38 38 VAL HG21 H 1 1.11 0.03 . 1 . . . . . . . . 4451 1 481 . 1 1 38 38 VAL HG22 H 1 1.11 0.03 . 1 . . . . . . . . 4451 1 482 . 1 1 38 38 VAL HG23 H 1 1.11 0.03 . 1 . . . . . . . . 4451 1 483 . 1 1 38 38 VAL C C 13 179.35 0.50 . 1 . . . . . . . . 4451 1 484 . 1 1 38 38 VAL CA C 13 66.25 0.50 . 1 . . . . . . . . 4451 1 485 . 1 1 38 38 VAL CB C 13 31.85 0.50 . 1 . . . . . . . . 4451 1 486 . 1 1 38 38 VAL CG1 C 13 21.10 0.50 . 1 . . . . . . . . 4451 1 487 . 1 1 38 38 VAL CG2 C 13 22.95 0.50 . 1 . . . . . . . . 4451 1 488 . 1 1 38 38 VAL N N 15 118.96 0.25 . 1 . . . . . . . . 4451 1 489 . 1 1 39 39 ARG H H 1 7.68 0.03 . 1 . . . . . . . . 4451 1 490 . 1 1 39 39 ARG HA H 1 3.78 0.03 . 1 . . . . . . . . 4451 1 491 . 1 1 39 39 ARG HB2 H 1 0.98 0.03 . 2 . . . . . . . . 4451 1 492 . 1 1 39 39 ARG HB3 H 1 1.27 0.03 . 2 . . . . . . . . 4451 1 493 . 1 1 39 39 ARG HG2 H 1 0.43 0.03 . 1 . . . . . . . . 4451 1 494 . 1 1 39 39 ARG HG3 H 1 0.43 0.03 . 1 . . . . . . . . 4451 1 495 . 1 1 39 39 ARG HD2 H 1 2.23 0.03 . 2 . . . . . . . . 4451 1 496 . 1 1 39 39 ARG HD3 H 1 2.46 0.03 . 2 . . . . . . . . 4451 1 497 . 1 1 39 39 ARG HE H 1 6.79 0.03 . 1 . . . . . . . . 4451 1 498 . 1 1 39 39 ARG C C 13 178.21 0.50 . 1 . . . . . . . . 4451 1 499 . 1 1 39 39 ARG CA C 13 58.00 0.50 . 1 . . . . . . . . 4451 1 500 . 1 1 39 39 ARG CB C 13 29.35 0.50 . 1 . . . . . . . . 4451 1 501 . 1 1 39 39 ARG CG C 13 25.70 0.50 . 1 . . . . . . . . 4451 1 502 . 1 1 39 39 ARG CD C 13 41.50 0.50 . 1 . . . . . . . . 4451 1 503 . 1 1 39 39 ARG N N 15 120.83 0.25 . 1 . . . . . . . . 4451 1 504 . 1 1 39 39 ARG NE N 15 84.44 0.25 . 1 . . . . . . . . 4451 1 505 . 1 1 40 40 PHE H H 1 8.13 0.03 . 1 . . . . . . . . 4451 1 506 . 1 1 40 40 PHE HA H 1 4.54 0.03 . 1 . . . . . . . . 4451 1 507 . 1 1 40 40 PHE HB2 H 1 2.59 0.03 . 2 . . . . . . . . 4451 1 508 . 1 1 40 40 PHE HB3 H 1 3.35 0.03 . 2 . . . . . . . . 4451 1 509 . 1 1 40 40 PHE HD1 H 1 7.37 0.03 . 1 . . . . . . . . 4451 1 510 . 1 1 40 40 PHE HD2 H 1 7.37 0.03 . 1 . . . . . . . . 4451 1 511 . 1 1 40 40 PHE HE1 H 1 7.22 0.03 . 1 . . . . . . . . 4451 1 512 . 1 1 40 40 PHE HE2 H 1 7.22 0.03 . 1 . . . . . . . . 4451 1 513 . 1 1 40 40 PHE HZ H 1 7.42 0.03 . 1 . . . . . . . . 4451 1 514 . 1 1 40 40 PHE C C 13 173.85 0.50 . 1 . . . . . . . . 4451 1 515 . 1 1 40 40 PHE CA C 13 58.95 0.50 . 1 . . . . . . . . 4451 1 516 . 1 1 40 40 PHE CB C 13 39.35 0.50 . 1 . . . . . . . . 4451 1 517 . 1 1 40 40 PHE CD1 C 13 131.65 0.50 . 1 . . . . . . . . 4451 1 518 . 1 1 40 40 PHE CD2 C 13 131.65 0.50 . 1 . . . . . . . . 4451 1 519 . 1 1 40 40 PHE CE1 C 13 131.20 0.50 . 1 . . . . . . . . 4451 1 520 . 1 1 40 40 PHE CE2 C 13 131.20 0.50 . 1 . . . . . . . . 4451 1 521 . 1 1 40 40 PHE CZ C 13 130.55 0.50 . 1 . . . . . . . . 4451 1 522 . 1 1 40 40 PHE N N 15 114.50 0.25 . 1 . . . . . . . . 4451 1 523 . 1 1 41 41 GLN H H 1 7.71 0.03 . 1 . . . . . . . . 4451 1 524 . 1 1 41 41 GLN HA H 1 3.95 0.03 . 1 . . . . . . . . 4451 1 525 . 1 1 41 41 GLN HB2 H 1 2.19 0.03 . 2 . . . . . . . . 4451 1 526 . 1 1 41 41 GLN HB3 H 1 2.37 0.03 . 2 . . . . . . . . 4451 1 527 . 1 1 41 41 GLN HG2 H 1 2.34 0.03 . 1 . . . . . . . . 4451 1 528 . 1 1 41 41 GLN HG3 H 1 2.25 0.03 . 1 . . . . . . . . 4451 1 529 . 1 1 41 41 GLN HE21 H 1 6.87 0.03 . 1 . . . . . . . . 4451 1 530 . 1 1 41 41 GLN HE22 H 1 7.66 0.03 . 1 . . . . . . . . 4451 1 531 . 1 1 41 41 GLN C C 13 174.69 0.50 . 1 . . . . . . . . 4451 1 532 . 1 1 41 41 GLN CA C 13 56.70 0.50 . 1 . . . . . . . . 4451 1 533 . 1 1 41 41 GLN CB C 13 26.10 0.50 . 1 . . . . . . . . 4451 1 534 . 1 1 41 41 GLN CG C 13 34.45 0.50 . 1 . . . . . . . . 4451 1 535 . 1 1 41 41 GLN N N 15 118.87 0.25 . 1 . . . . . . . . 4451 1 536 . 1 1 41 41 GLN NE2 N 15 113.56 0.25 . 1 . . . . . . . . 4451 1 537 . 1 1 42 42 LEU H H 1 8.47 0.03 . 1 . . . . . . . . 4451 1 538 . 1 1 42 42 LEU HA H 1 5.01 0.03 . 1 . . . . . . . . 4451 1 539 . 1 1 42 42 LEU HB2 H 1 1.39 0.03 . 1 . . . . . . . . 4451 1 540 . 1 1 42 42 LEU HB3 H 1 1.39 0.03 . 1 . . . . . . . . 4451 1 541 . 1 1 42 42 LEU HG H 1 1.64 0.03 . 1 . . . . . . . . 4451 1 542 . 1 1 42 42 LEU HD11 H 1 0.81 0.03 . 1 . . . . . . . . 4451 1 543 . 1 1 42 42 LEU HD12 H 1 0.81 0.03 . 1 . . . . . . . . 4451 1 544 . 1 1 42 42 LEU HD13 H 1 0.81 0.03 . 1 . . . . . . . . 4451 1 545 . 1 1 42 42 LEU HD21 H 1 0.96 0.03 . 1 . . . . . . . . 4451 1 546 . 1 1 42 42 LEU HD22 H 1 0.96 0.03 . 1 . . . . . . . . 4451 1 547 . 1 1 42 42 LEU HD23 H 1 0.96 0.03 . 1 . . . . . . . . 4451 1 548 . 1 1 42 42 LEU CA C 13 51.20 0.50 . 1 . . . . . . . . 4451 1 549 . 1 1 42 42 LEU CB C 13 44.25 0.50 . 1 . . . . . . . . 4451 1 550 . 1 1 42 42 LEU CG C 13 26.20 0.50 . 1 . . . . . . . . 4451 1 551 . 1 1 42 42 LEU CD1 C 13 25.85 0.50 . 1 . . . . . . . . 4451 1 552 . 1 1 42 42 LEU CD2 C 13 22.45 0.50 . 1 . . . . . . . . 4451 1 553 . 1 1 42 42 LEU N N 15 120.38 0.25 . 1 . . . . . . . . 4451 1 554 . 1 1 43 43 PRO HA H 1 4.48 0.03 . 1 . . . . . . . . 4451 1 555 . 1 1 43 43 PRO HB2 H 1 2.33 0.03 . 2 . . . . . . . . 4451 1 556 . 1 1 43 43 PRO HB3 H 1 1.97 0.03 . 2 . . . . . . . . 4451 1 557 . 1 1 43 43 PRO HG2 H 1 2.08 0.03 . 2 . . . . . . . . 4451 1 558 . 1 1 43 43 PRO HG3 H 1 2.22 0.03 . 2 . . . . . . . . 4451 1 559 . 1 1 43 43 PRO HD2 H 1 3.58 0.03 . 2 . . . . . . . . 4451 1 560 . 1 1 43 43 PRO HD3 H 1 3.87 0.03 . 2 . . . . . . . . 4451 1 561 . 1 1 43 43 PRO C C 13 175.99 0.50 . 1 . . . . . . . . 4451 1 562 . 1 1 43 43 PRO CA C 13 62.10 0.50 . 1 . . . . . . . . 4451 1 563 . 1 1 43 43 PRO CB C 13 32.21 0.50 . 1 . . . . . . . . 4451 1 564 . 1 1 43 43 PRO CG C 13 27.65 0.50 . 1 . . . . . . . . 4451 1 565 . 1 1 43 43 PRO CD C 13 50.60 0.50 . 1 . . . . . . . . 4451 1 566 . 1 1 44 44 MET H H 1 8.79 0.03 . 1 . . . . . . . . 4451 1 567 . 1 1 44 44 MET HA H 1 4.75 0.03 . 1 . . . . . . . . 4451 1 568 . 1 1 44 44 MET HB2 H 1 2.08 0.03 . 2 . . . . . . . . 4451 1 569 . 1 1 44 44 MET HB3 H 1 2.18 0.03 . 2 . . . . . . . . 4451 1 570 . 1 1 44 44 MET HG2 H 1 2.62 0.03 . 1 . . . . . . . . 4451 1 571 . 1 1 44 44 MET HG3 H 1 2.62 0.03 . 1 . . . . . . . . 4451 1 572 . 1 1 44 44 MET HE1 H 1 2.11 0.03 . 1 . . . . . . . . 4451 1 573 . 1 1 44 44 MET HE2 H 1 2.11 0.03 . 1 . . . . . . . . 4451 1 574 . 1 1 44 44 MET HE3 H 1 2.11 0.03 . 1 . . . . . . . . 4451 1 575 . 1 1 44 44 MET CA C 13 59.10 0.50 . 1 . . . . . . . . 4451 1 576 . 1 1 44 44 MET CB C 13 31.90 0.50 . 1 . . . . . . . . 4451 1 577 . 1 1 44 44 MET CG C 13 32.95 0.50 . 1 . . . . . . . . 4451 1 578 . 1 1 44 44 MET CE C 13 17.00 0.50 . 1 . . . . . . . . 4451 1 579 . 1 1 44 44 MET N N 15 121.80 0.25 . 1 . . . . . . . . 4451 1 580 . 1 1 45 45 PRO HA H 1 4.41 0.03 . 1 . . . . . . . . 4451 1 581 . 1 1 45 45 PRO HB2 H 1 1.87 0.03 . 2 . . . . . . . . 4451 1 582 . 1 1 45 45 PRO HB3 H 1 2.30 0.03 . 2 . . . . . . . . 4451 1 583 . 1 1 45 45 PRO HG2 H 1 1.99 0.03 . 2 . . . . . . . . 4451 1 584 . 1 1 45 45 PRO HG3 H 1 2.18 0.03 . 2 . . . . . . . . 4451 1 585 . 1 1 45 45 PRO HD2 H 1 3.56 0.03 . 2 . . . . . . . . 4451 1 586 . 1 1 45 45 PRO HD3 H 1 3.89 0.03 . 2 . . . . . . . . 4451 1 587 . 1 1 45 45 PRO C C 13 178.59 0.50 . 1 . . . . . . . . 4451 1 588 . 1 1 45 45 PRO CA C 13 65.65 0.50 . 1 . . . . . . . . 4451 1 589 . 1 1 45 45 PRO CB C 13 30.45 0.50 . 1 . . . . . . . . 4451 1 590 . 1 1 45 45 PRO CG C 13 28.55 0.50 . 1 . . . . . . . . 4451 1 591 . 1 1 45 45 PRO CD C 13 50.70 0.50 . 1 . . . . . . . . 4451 1 592 . 1 1 46 46 GLY H H 1 8.98 0.03 . 1 . . . . . . . . 4451 1 593 . 1 1 46 46 GLY HA2 H 1 4.20 0.03 . 2 . . . . . . . . 4451 1 594 . 1 1 46 46 GLY HA3 H 1 3.79 0.03 . 2 . . . . . . . . 4451 1 595 . 1 1 46 46 GLY C C 13 174.21 0.50 . 1 . . . . . . . . 4451 1 596 . 1 1 46 46 GLY CA C 13 45.82 0.50 . 1 . . . . . . . . 4451 1 597 . 1 1 46 46 GLY N N 15 116.09 0.25 . 1 . . . . . . . . 4451 1 598 . 1 1 47 47 SER H H 1 8.14 0.03 . 1 . . . . . . . . 4451 1 599 . 1 1 47 47 SER HA H 1 5.06 0.03 . 1 . . . . . . . . 4451 1 600 . 1 1 47 47 SER HB2 H 1 3.82 0.03 . 2 . . . . . . . . 4451 1 601 . 1 1 47 47 SER HB3 H 1 3.99 0.03 . 2 . . . . . . . . 4451 1 602 . 1 1 47 47 SER C C 13 173.40 0.50 . 1 . . . . . . . . 4451 1 603 . 1 1 47 47 SER CA C 13 59.00 0.50 . 1 . . . . . . . . 4451 1 604 . 1 1 47 47 SER CB C 13 63.80 0.50 . 1 . . . . . . . . 4451 1 605 . 1 1 47 47 SER N N 15 119.16 0.25 . 1 . . . . . . . . 4451 1 606 . 1 1 48 48 ARG H H 1 9.35 0.03 . 1 . . . . . . . . 4451 1 607 . 1 1 48 48 ARG HA H 1 4.68 0.03 . 1 . . . . . . . . 4451 1 608 . 1 1 48 48 ARG HB2 H 1 1.80 0.03 . 2 . . . . . . . . 4451 1 609 . 1 1 48 48 ARG HB3 H 1 1.83 0.03 . 2 . . . . . . . . 4451 1 610 . 1 1 48 48 ARG HG2 H 1 1.41 0.03 . 2 . . . . . . . . 4451 1 611 . 1 1 48 48 ARG HG3 H 1 1.67 0.03 . 2 . . . . . . . . 4451 1 612 . 1 1 48 48 ARG HD2 H 1 3.14 0.03 . 1 . . . . . . . . 4451 1 613 . 1 1 48 48 ARG HD3 H 1 3.14 0.03 . 1 . . . . . . . . 4451 1 614 . 1 1 48 48 ARG HE H 1 7.43 0.03 . 1 . . . . . . . . 4451 1 615 . 1 1 48 48 ARG C C 13 172.76 0.50 . 1 . . . . . . . . 4451 1 616 . 1 1 48 48 ARG CA C 13 55.20 0.50 . 1 . . . . . . . . 4451 1 617 . 1 1 48 48 ARG CB C 13 33.45 0.50 . 1 . . . . . . . . 4451 1 618 . 1 1 48 48 ARG CG C 13 26.55 0.50 . 1 . . . . . . . . 4451 1 619 . 1 1 48 48 ARG CD C 13 43.60 0.50 . 1 . . . . . . . . 4451 1 620 . 1 1 48 48 ARG N N 15 120.59 0.25 . 1 . . . . . . . . 4451 1 621 . 1 1 48 48 ARG NE N 15 86.69 0.25 . 1 . . . . . . . . 4451 1 622 . 1 1 49 49 LEU H H 1 8.80 0.03 . 1 . . . . . . . . 4451 1 623 . 1 1 49 49 LEU HA H 1 5.48 0.03 . 1 . . . . . . . . 4451 1 624 . 1 1 49 49 LEU HB2 H 1 1.20 0.03 . 2 . . . . . . . . 4451 1 625 . 1 1 49 49 LEU HB3 H 1 1.89 0.03 . 2 . . . . . . . . 4451 1 626 . 1 1 49 49 LEU HG H 1 1.66 0.03 . 1 . . . . . . . . 4451 1 627 . 1 1 49 49 LEU HD11 H 1 0.90 0.03 . 1 . . . . . . . . 4451 1 628 . 1 1 49 49 LEU HD12 H 1 0.90 0.03 . 1 . . . . . . . . 4451 1 629 . 1 1 49 49 LEU HD13 H 1 0.90 0.03 . 1 . . . . . . . . 4451 1 630 . 1 1 49 49 LEU HD21 H 1 0.87 0.03 . 1 . . . . . . . . 4451 1 631 . 1 1 49 49 LEU HD22 H 1 0.87 0.03 . 1 . . . . . . . . 4451 1 632 . 1 1 49 49 LEU HD23 H 1 0.87 0.03 . 1 . . . . . . . . 4451 1 633 . 1 1 49 49 LEU C C 13 176.88 0.50 . 1 . . . . . . . . 4451 1 634 . 1 1 49 49 LEU CA C 13 52.75 0.50 . 1 . . . . . . . . 4451 1 635 . 1 1 49 49 LEU CB C 13 46.40 0.50 . 1 . . . . . . . . 4451 1 636 . 1 1 49 49 LEU CG C 13 26.65 0.50 . 1 . . . . . . . . 4451 1 637 . 1 1 49 49 LEU CD1 C 13 26.85 0.50 . 1 . . . . . . . . 4451 1 638 . 1 1 49 49 LEU CD2 C 13 24.95 0.50 . 1 . . . . . . . . 4451 1 639 . 1 1 49 49 LEU N N 15 119.49 0.25 . 1 . . . . . . . . 4451 1 640 . 1 1 50 50 CYS H H 1 9.23 0.03 . 1 . . . . . . . . 4451 1 641 . 1 1 50 50 CYS HA H 1 5.53 0.03 . 1 . . . . . . . . 4451 1 642 . 1 1 50 50 CYS HB2 H 1 2.59 0.03 . 1 . . . . . . . . 4451 1 643 . 1 1 50 50 CYS HB3 H 1 2.59 0.03 . 1 . . . . . . . . 4451 1 644 . 1 1 50 50 CYS C C 13 173.55 0.50 . 1 . . . . . . . . 4451 1 645 . 1 1 50 50 CYS CA C 13 55.65 0.50 . 1 . . . . . . . . 4451 1 646 . 1 1 50 50 CYS CB C 13 32.90 0.50 . 1 . . . . . . . . 4451 1 647 . 1 1 50 50 CYS N N 15 117.15 0.25 . 1 . . . . . . . . 4451 1 648 . 1 1 51 51 LEU H H 1 9.22 0.03 . 1 . . . . . . . . 4451 1 649 . 1 1 51 51 LEU HA H 1 4.50 0.03 . 1 . . . . . . . . 4451 1 650 . 1 1 51 51 LEU HB2 H 1 1.86 0.03 . 2 . . . . . . . . 4451 1 651 . 1 1 51 51 LEU HB3 H 1 1.99 0.03 . 2 . . . . . . . . 4451 1 652 . 1 1 51 51 LEU HG H 1 1.71 0.03 . 1 . . . . . . . . 4451 1 653 . 1 1 51 51 LEU HD11 H 1 1.01 0.03 . 1 . . . . . . . . 4451 1 654 . 1 1 51 51 LEU HD12 H 1 1.01 0.03 . 1 . . . . . . . . 4451 1 655 . 1 1 51 51 LEU HD13 H 1 1.01 0.03 . 1 . . . . . . . . 4451 1 656 . 1 1 51 51 LEU HD21 H 1 0.91 0.03 . 1 . . . . . . . . 4451 1 657 . 1 1 51 51 LEU HD22 H 1 0.91 0.03 . 1 . . . . . . . . 4451 1 658 . 1 1 51 51 LEU HD23 H 1 0.91 0.03 . 1 . . . . . . . . 4451 1 659 . 1 1 51 51 LEU C C 13 178.31 0.50 . 1 . . . . . . . . 4451 1 660 . 1 1 51 51 LEU CA C 13 55.50 0.50 . 1 . . . . . . . . 4451 1 661 . 1 1 51 51 LEU CB C 13 41.00 0.50 . 1 . . . . . . . . 4451 1 662 . 1 1 51 51 LEU CG C 13 27.30 0.50 . 1 . . . . . . . . 4451 1 663 . 1 1 51 51 LEU CD1 C 13 24.95 0.50 . 1 . . . . . . . . 4451 1 664 . 1 1 51 51 LEU CD2 C 13 23.60 0.50 . 1 . . . . . . . . 4451 1 665 . 1 1 51 51 LEU N N 15 123.31 0.25 . 1 . . . . . . . . 4451 1 666 . 1 1 52 52 TYR H H 1 8.71 0.03 . 1 . . . . . . . . 4451 1 667 . 1 1 52 52 TYR HA H 1 4.15 0.03 . 1 . . . . . . . . 4451 1 668 . 1 1 52 52 TYR HB2 H 1 2.69 0.03 . 2 . . . . . . . . 4451 1 669 . 1 1 52 52 TYR HB3 H 1 2.93 0.03 . 2 . . . . . . . . 4451 1 670 . 1 1 52 52 TYR HD1 H 1 6.94 0.03 . 1 . . . . . . . . 4451 1 671 . 1 1 52 52 TYR HD2 H 1 6.94 0.03 . 1 . . . . . . . . 4451 1 672 . 1 1 52 52 TYR HE1 H 1 6.65 0.03 . 1 . . . . . . . . 4451 1 673 . 1 1 52 52 TYR HE2 H 1 6.65 0.03 . 1 . . . . . . . . 4451 1 674 . 1 1 52 52 TYR C C 13 177.76 0.50 . 1 . . . . . . . . 4451 1 675 . 1 1 52 52 TYR CA C 13 61.25 0.50 . 1 . . . . . . . . 4451 1 676 . 1 1 52 52 TYR CB C 13 39.30 0.50 . 1 . . . . . . . . 4451 1 677 . 1 1 52 52 TYR CD1 C 13 132.55 0.50 . 1 . . . . . . . . 4451 1 678 . 1 1 52 52 TYR CD2 C 13 132.55 0.50 . 1 . . . . . . . . 4451 1 679 . 1 1 52 52 TYR CE1 C 13 118.40 0.50 . 1 . . . . . . . . 4451 1 680 . 1 1 52 52 TYR CE2 C 13 118.40 0.50 . 1 . . . . . . . . 4451 1 681 . 1 1 52 52 TYR N N 15 127.59 0.25 . 1 . . . . . . . . 4451 1 682 . 1 1 53 53 GLU H H 1 9.27 0.03 . 1 . . . . . . . . 4451 1 683 . 1 1 53 53 GLU HA H 1 3.98 0.03 . 1 . . . . . . . . 4451 1 684 . 1 1 53 53 GLU HB2 H 1 1.92 0.03 . 2 . . . . . . . . 4451 1 685 . 1 1 53 53 GLU HB3 H 1 2.17 0.03 . 2 . . . . . . . . 4451 1 686 . 1 1 53 53 GLU HG2 H 1 2.28 0.03 . 1 . . . . . . . . 4451 1 687 . 1 1 53 53 GLU HG3 H 1 2.28 0.03 . 1 . . . . . . . . 4451 1 688 . 1 1 53 53 GLU C C 13 176.90 0.50 . 1 . . . . . . . . 4451 1 689 . 1 1 53 53 GLU CA C 13 59.60 0.50 . 1 . . . . . . . . 4451 1 690 . 1 1 53 53 GLU CB C 13 29.70 0.50 . 1 . . . . . . . . 4451 1 691 . 1 1 53 53 GLU CG C 13 35.90 0.50 . 1 . . . . . . . . 4451 1 692 . 1 1 53 53 GLU N N 15 115.59 0.25 . 1 . . . . . . . . 4451 1 693 . 1 1 54 54 ASP H H 1 6.62 0.03 . 1 . . . . . . . . 4451 1 694 . 1 1 54 54 ASP HA H 1 4.60 0.03 . 1 . . . . . . . . 4451 1 695 . 1 1 54 54 ASP HB2 H 1 2.42 0.03 . 2 . . . . . . . . 4451 1 696 . 1 1 54 54 ASP HB3 H 1 2.95 0.03 . 2 . . . . . . . . 4451 1 697 . 1 1 54 54 ASP C C 13 176.52 0.50 . 1 . . . . . . . . 4451 1 698 . 1 1 54 54 ASP CA C 13 52.90 0.50 . 1 . . . . . . . . 4451 1 699 . 1 1 54 54 ASP CB C 13 42.80 0.50 . 1 . . . . . . . . 4451 1 700 . 1 1 54 54 ASP N N 15 111.48 0.25 . 1 . . . . . . . . 4451 1 701 . 1 1 55 55 GLY H H 1 8.07 0.03 . 1 . . . . . . . . 4451 1 702 . 1 1 55 55 GLY HA2 H 1 3.38 0.03 . 2 . . . . . . . . 4451 1 703 . 1 1 55 55 GLY HA3 H 1 3.62 0.03 . 2 . . . . . . . . 4451 1 704 . 1 1 55 55 GLY C C 13 174.26 0.50 . 1 . . . . . . . . 4451 1 705 . 1 1 55 55 GLY CA C 13 45.80 0.50 . 1 . . . . . . . . 4451 1 706 . 1 1 55 55 GLY N N 15 108.89 0.25 . 1 . . . . . . . . 4451 1 707 . 1 1 56 56 THR H H 1 8.30 0.03 . 1 . . . . . . . . 4451 1 708 . 1 1 56 56 THR HA H 1 3.98 0.03 . 1 . . . . . . . . 4451 1 709 . 1 1 56 56 THR HB H 1 4.10 0.03 . 1 . . . . . . . . 4451 1 710 . 1 1 56 56 THR HG21 H 1 1.24 0.03 . 1 . . . . . . . . 4451 1 711 . 1 1 56 56 THR HG22 H 1 1.24 0.03 . 1 . . . . . . . . 4451 1 712 . 1 1 56 56 THR HG23 H 1 1.24 0.03 . 1 . . . . . . . . 4451 1 713 . 1 1 56 56 THR C C 13 174.83 0.50 . 1 . . . . . . . . 4451 1 714 . 1 1 56 56 THR CA C 13 63.80 0.50 . 1 . . . . . . . . 4451 1 715 . 1 1 56 56 THR CB C 13 69.55 0.50 . 1 . . . . . . . . 4451 1 716 . 1 1 56 56 THR CG2 C 13 21.60 0.50 . 1 . . . . . . . . 4451 1 717 . 1 1 56 56 THR N N 15 117.48 0.25 . 1 . . . . . . . . 4451 1 718 . 1 1 57 57 GLU H H 1 8.85 0.03 . 1 . . . . . . . . 4451 1 719 . 1 1 57 57 GLU HA H 1 4.34 0.03 . 1 . . . . . . . . 4451 1 720 . 1 1 57 57 GLU HB2 H 1 2.00 0.03 . 2 . . . . . . . . 4451 1 721 . 1 1 57 57 GLU HB3 H 1 2.07 0.03 . 2 . . . . . . . . 4451 1 722 . 1 1 57 57 GLU HG2 H 1 2.29 0.03 . 2 . . . . . . . . 4451 1 723 . 1 1 57 57 GLU HG3 H 1 2.49 0.03 . 2 . . . . . . . . 4451 1 724 . 1 1 57 57 GLU C C 13 176.31 0.50 . 1 . . . . . . . . 4451 1 725 . 1 1 57 57 GLU CA C 13 57.70 0.50 . 1 . . . . . . . . 4451 1 726 . 1 1 57 57 GLU CB C 13 30.20 0.50 . 1 . . . . . . . . 4451 1 727 . 1 1 57 57 GLU CG C 13 36.55 0.50 . 1 . . . . . . . . 4451 1 728 . 1 1 57 57 GLU N N 15 126.76 0.25 . 1 . . . . . . . . 4451 1 729 . 1 1 58 58 VAL H H 1 8.40 0.03 . 1 . . . . . . . . 4451 1 730 . 1 1 58 58 VAL HA H 1 4.10 0.03 . 1 . . . . . . . . 4451 1 731 . 1 1 58 58 VAL HB H 1 1.85 0.03 . 1 . . . . . . . . 4451 1 732 . 1 1 58 58 VAL HG11 H 1 1.07 0.03 . 1 . . . . . . . . 4451 1 733 . 1 1 58 58 VAL HG12 H 1 1.07 0.03 . 1 . . . . . . . . 4451 1 734 . 1 1 58 58 VAL HG13 H 1 1.07 0.03 . 1 . . . . . . . . 4451 1 735 . 1 1 58 58 VAL HG21 H 1 0.92 0.03 . 1 . . . . . . . . 4451 1 736 . 1 1 58 58 VAL HG22 H 1 0.92 0.03 . 1 . . . . . . . . 4451 1 737 . 1 1 58 58 VAL HG23 H 1 0.92 0.03 . 1 . . . . . . . . 4451 1 738 . 1 1 58 58 VAL C C 13 173.96 0.50 . 1 . . . . . . . . 4451 1 739 . 1 1 58 58 VAL CA C 13 62.95 0.50 . 1 . . . . . . . . 4451 1 740 . 1 1 58 58 VAL CB C 13 32.30 0.50 . 1 . . . . . . . . 4451 1 741 . 1 1 58 58 VAL CG1 C 13 22.00 0.50 . 1 . . . . . . . . 4451 1 742 . 1 1 58 58 VAL CG2 C 13 21.95 0.50 . 1 . . . . . . . . 4451 1 743 . 1 1 58 58 VAL N N 15 127.14 0.25 . 1 . . . . . . . . 4451 1 744 . 1 1 59 59 THR H H 1 7.42 0.03 . 1 . . . . . . . . 4451 1 745 . 1 1 59 59 THR HA H 1 4.95 0.03 . 1 . . . . . . . . 4451 1 746 . 1 1 59 59 THR HB H 1 4.73 0.03 . 1 . . . . . . . . 4451 1 747 . 1 1 59 59 THR HG21 H 1 1.25 0.03 . 1 . . . . . . . . 4451 1 748 . 1 1 59 59 THR HG22 H 1 1.25 0.03 . 1 . . . . . . . . 4451 1 749 . 1 1 59 59 THR HG23 H 1 1.25 0.03 . 1 . . . . . . . . 4451 1 750 . 1 1 59 59 THR C C 13 176.15 0.50 . 1 . . . . . . . . 4451 1 751 . 1 1 59 59 THR CA C 13 59.70 0.50 . 1 . . . . . . . . 4451 1 752 . 1 1 59 59 THR CB C 13 72.45 0.50 . 1 . . . . . . . . 4451 1 753 . 1 1 59 59 THR CG2 C 13 21.45 0.50 . 1 . . . . . . . . 4451 1 754 . 1 1 59 59 THR N N 15 117.63 0.25 . 1 . . . . . . . . 4451 1 755 . 1 1 60 60 ASP H H 1 9.14 0.03 . 1 . . . . . . . . 4451 1 756 . 1 1 60 60 ASP HA H 1 4.65 0.03 . 1 . . . . . . . . 4451 1 757 . 1 1 60 60 ASP HB2 H 1 2.70 0.03 . 2 . . . . . . . . 4451 1 758 . 1 1 60 60 ASP HB3 H 1 2.82 0.03 . 2 . . . . . . . . 4451 1 759 . 1 1 60 60 ASP C C 13 177.95 0.50 . 1 . . . . . . . . 4451 1 760 . 1 1 60 60 ASP CA C 13 58.10 0.50 . 1 . . . . . . . . 4451 1 761 . 1 1 60 60 ASP CB C 13 41.00 0.50 . 1 . . . . . . . . 4451 1 762 . 1 1 60 60 ASP N N 15 121.20 0.25 . 1 . . . . . . . . 4451 1 763 . 1 1 61 61 ASP H H 1 8.12 0.03 . 1 . . . . . . . . 4451 1 764 . 1 1 61 61 ASP HA H 1 4.56 0.03 . 1 . . . . . . . . 4451 1 765 . 1 1 61 61 ASP HB2 H 1 2.59 0.03 . 2 . . . . . . . . 4451 1 766 . 1 1 61 61 ASP HB3 H 1 2.71 0.03 . 2 . . . . . . . . 4451 1 767 . 1 1 61 61 ASP C C 13 177.20 0.50 . 1 . . . . . . . . 4451 1 768 . 1 1 61 61 ASP CA C 13 56.60 0.50 . 1 . . . . . . . . 4451 1 769 . 1 1 61 61 ASP CB C 13 41.00 0.50 . 1 . . . . . . . . 4451 1 770 . 1 1 61 61 ASP N N 15 116.23 0.25 . 1 . . . . . . . . 4451 1 771 . 1 1 62 62 CYS H H 1 7.64 0.03 . 1 . . . . . . . . 4451 1 772 . 1 1 62 62 CYS HA H 1 5.00 0.03 . 1 . . . . . . . . 4451 1 773 . 1 1 62 62 CYS HB2 H 1 3.04 0.03 . 2 . . . . . . . . 4451 1 774 . 1 1 62 62 CYS HB3 H 1 3.39 0.03 . 2 . . . . . . . . 4451 1 775 . 1 1 62 62 CYS C C 13 175.49 0.50 . 1 . . . . . . . . 4451 1 776 . 1 1 62 62 CYS CA C 13 57.25 0.50 . 1 . . . . . . . . 4451 1 777 . 1 1 62 62 CYS CB C 13 28.75 0.50 . 1 . . . . . . . . 4451 1 778 . 1 1 62 62 CYS N N 15 114.61 0.25 . 1 . . . . . . . . 4451 1 779 . 1 1 63 63 PHE H H 1 8.12 0.03 . 1 . . . . . . . . 4451 1 780 . 1 1 63 63 PHE HA H 1 4.23 0.03 . 1 . . . . . . . . 4451 1 781 . 1 1 63 63 PHE HB2 H 1 3.20 0.03 . 2 . . . . . . . . 4451 1 782 . 1 1 63 63 PHE HB3 H 1 3.31 0.03 . 2 . . . . . . . . 4451 1 783 . 1 1 63 63 PHE HD1 H 1 7.01 0.03 . 1 . . . . . . . . 4451 1 784 . 1 1 63 63 PHE HD2 H 1 7.01 0.03 . 1 . . . . . . . . 4451 1 785 . 1 1 63 63 PHE HZ H 1 6.98 0.03 . 1 . . . . . . . . 4451 1 786 . 1 1 63 63 PHE HE1 H 1 6.96 0.03 . 1 . . . . . . . . 4451 1 787 . 1 1 63 63 PHE HE2 H 1 6.96 0.03 . 1 . . . . . . . . 4451 1 788 . 1 1 63 63 PHE CA C 13 62.90 0.50 . 1 . . . . . . . . 4451 1 789 . 1 1 63 63 PHE CB C 13 38.30 0.50 . 1 . . . . . . . . 4451 1 790 . 1 1 63 63 PHE CD1 C 13 131.80 0.50 . 1 . . . . . . . . 4451 1 791 . 1 1 63 63 PHE CD2 C 13 131.80 0.50 . 1 . . . . . . . . 4451 1 792 . 1 1 63 63 PHE CE1 C 13 130.60 0.50 . 1 . . . . . . . . 4451 1 793 . 1 1 63 63 PHE CE2 C 13 130.60 0.50 . 1 . . . . . . . . 4451 1 794 . 1 1 63 63 PHE CZ C 13 129.45 0.50 . 1 . . . . . . . . 4451 1 795 . 1 1 63 63 PHE N N 15 125.14 0.25 . 1 . . . . . . . . 4451 1 796 . 1 1 64 64 PRO HA H 1 4.06 0.03 . 1 . . . . . . . . 4451 1 797 . 1 1 64 64 PRO HB2 H 1 1.86 0.03 . 2 . . . . . . . . 4451 1 798 . 1 1 64 64 PRO HB3 H 1 2.41 0.03 . 2 . . . . . . . . 4451 1 799 . 1 1 64 64 PRO HG2 H 1 2.08 0.03 . 2 . . . . . . . . 4451 1 800 . 1 1 64 64 PRO HG3 H 1 2.25 0.03 . 2 . . . . . . . . 4451 1 801 . 1 1 64 64 PRO HD3 H 1 3.54 0.03 . 2 . . . . . . . . 4451 1 802 . 1 1 64 64 PRO HD2 H 1 4.14 0.03 . 2 . . . . . . . . 4451 1 803 . 1 1 64 64 PRO C C 13 177.60 0.50 . 1 . . . . . . . . 4451 1 804 . 1 1 64 64 PRO CA C 13 66.20 0.50 . 1 . . . . . . . . 4451 1 805 . 1 1 64 64 PRO CB C 13 31.00 0.50 . 1 . . . . . . . . 4451 1 806 . 1 1 64 64 PRO CG C 13 28.70 0.50 . 1 . . . . . . . . 4451 1 807 . 1 1 64 64 PRO CD C 13 50.95 0.50 . 1 . . . . . . . . 4451 1 808 . 1 1 65 65 GLY H H 1 7.55 0.03 . 1 . . . . . . . . 4451 1 809 . 1 1 65 65 GLY HA2 H 1 3.67 0.03 . 2 . . . . . . . . 4451 1 810 . 1 1 65 65 GLY HA3 H 1 4.19 0.03 . 2 . . . . . . . . 4451 1 811 . 1 1 65 65 GLY C C 13 174.86 0.50 . 1 . . . . . . . . 4451 1 812 . 1 1 65 65 GLY CA C 13 44.60 0.50 . 1 . . . . . . . . 4451 1 813 . 1 1 65 65 GLY N N 15 103.44 0.25 . 1 . . . . . . . . 4451 1 814 . 1 1 66 66 LEU H H 1 7.34 0.03 . 1 . . . . . . . . 4451 1 815 . 1 1 66 66 LEU HA H 1 4.36 0.03 . 1 . . . . . . . . 4451 1 816 . 1 1 66 66 LEU HB2 H 1 1.20 0.03 . 2 . . . . . . . . 4451 1 817 . 1 1 66 66 LEU HB3 H 1 1.43 0.03 . 2 . . . . . . . . 4451 1 818 . 1 1 66 66 LEU HG H 1 1.98 0.03 . 1 . . . . . . . . 4451 1 819 . 1 1 66 66 LEU HD11 H 1 0.80 0.03 . 1 . . . . . . . . 4451 1 820 . 1 1 66 66 LEU HD12 H 1 0.80 0.03 . 1 . . . . . . . . 4451 1 821 . 1 1 66 66 LEU HD13 H 1 0.80 0.03 . 1 . . . . . . . . 4451 1 822 . 1 1 66 66 LEU HD21 H 1 0.90 0.03 . 1 . . . . . . . . 4451 1 823 . 1 1 66 66 LEU HD22 H 1 0.90 0.03 . 1 . . . . . . . . 4451 1 824 . 1 1 66 66 LEU HD23 H 1 0.90 0.03 . 1 . . . . . . . . 4451 1 825 . 1 1 66 66 LEU CA C 13 53.40 0.50 . 1 . . . . . . . . 4451 1 826 . 1 1 66 66 LEU CB C 13 41.80 0.50 . 1 . . . . . . . . 4451 1 827 . 1 1 66 66 LEU CG C 13 26.40 0.50 . 1 . . . . . . . . 4451 1 828 . 1 1 66 66 LEU CD1 C 13 26.70 0.50 . 1 . . . . . . . . 4451 1 829 . 1 1 66 66 LEU CD2 C 13 23.75 0.50 . 1 . . . . . . . . 4451 1 830 . 1 1 66 66 LEU N N 15 122.35 0.25 . 1 . . . . . . . . 4451 1 831 . 1 1 67 67 PRO HA H 1 4.49 0.03 . 1 . . . . . . . . 4451 1 832 . 1 1 67 67 PRO HB2 H 1 1.92 0.03 . 2 . . . . . . . . 4451 1 833 . 1 1 67 67 PRO HB3 H 1 2.33 0.03 . 2 . . . . . . . . 4451 1 834 . 1 1 67 67 PRO HG2 H 1 2.10 0.03 . 2 . . . . . . . . 4451 1 835 . 1 1 67 67 PRO HG3 H 1 2.00 0.03 . 2 . . . . . . . . 4451 1 836 . 1 1 67 67 PRO HD2 H 1 3.50 0.03 . 2 . . . . . . . . 4451 1 837 . 1 1 67 67 PRO HD3 H 1 3.95 0.03 . 2 . . . . . . . . 4451 1 838 . 1 1 67 67 PRO C C 13 176.45 0.50 . 1 . . . . . . . . 4451 1 839 . 1 1 67 67 PRO CA C 13 62.20 0.50 . 1 . . . . . . . . 4451 1 840 . 1 1 67 67 PRO CB C 13 32.05 0.50 . 1 . . . . . . . . 4451 1 841 . 1 1 67 67 PRO CG C 13 27.40 0.50 . 1 . . . . . . . . 4451 1 842 . 1 1 67 67 PRO CD C 13 50.50 0.50 . 1 . . . . . . . . 4451 1 843 . 1 1 68 68 ASN H H 1 8.52 0.03 . 1 . . . . . . . . 4451 1 844 . 1 1 68 68 ASN HA H 1 4.48 0.03 . 1 . . . . . . . . 4451 1 845 . 1 1 68 68 ASN HB2 H 1 2.70 0.03 . 1 . . . . . . . . 4451 1 846 . 1 1 68 68 ASN HB3 H 1 2.70 0.03 . 1 . . . . . . . . 4451 1 847 . 1 1 68 68 ASN HD21 H 1 6.98 0.03 . 1 . . . . . . . . 4451 1 848 . 1 1 68 68 ASN HD22 H 1 7.71 0.03 . 1 . . . . . . . . 4451 1 849 . 1 1 68 68 ASN C C 13 176.05 0.50 . 1 . . . . . . . . 4451 1 850 . 1 1 68 68 ASN CA C 13 54.70 0.50 . 1 . . . . . . . . 4451 1 851 . 1 1 68 68 ASN CB C 13 38.55 0.50 . 1 . . . . . . . . 4451 1 852 . 1 1 68 68 ASN N N 15 119.41 0.25 . 1 . . . . . . . . 4451 1 853 . 1 1 68 68 ASN ND2 N 15 115.33 0.25 . 1 . . . . . . . . 4451 1 854 . 1 1 69 69 ASP H H 1 8.90 0.03 . 1 . . . . . . . . 4451 1 855 . 1 1 69 69 ASP HA H 1 4.11 0.03 . 1 . . . . . . . . 4451 1 856 . 1 1 69 69 ASP HB2 H 1 2.79 0.03 . 2 . . . . . . . . 4451 1 857 . 1 1 69 69 ASP HB3 H 1 2.82 0.03 . 2 . . . . . . . . 4451 1 858 . 1 1 69 69 ASP C C 13 174.41 0.50 . 1 . . . . . . . . 4451 1 859 . 1 1 69 69 ASP CA C 13 55.85 0.50 . 1 . . . . . . . . 4451 1 860 . 1 1 69 69 ASP CB C 13 38.90 0.50 . 1 . . . . . . . . 4451 1 861 . 1 1 69 69 ASP N N 15 120.01 0.25 . 1 . . . . . . . . 4451 1 862 . 1 1 70 70 ALA H H 1 7.32 0.03 . 1 . . . . . . . . 4451 1 863 . 1 1 70 70 ALA HA H 1 4.12 0.03 . 1 . . . . . . . . 4451 1 864 . 1 1 70 70 ALA HB1 H 1 1.40 0.03 . 1 . . . . . . . . 4451 1 865 . 1 1 70 70 ALA HB2 H 1 1.40 0.03 . 1 . . . . . . . . 4451 1 866 . 1 1 70 70 ALA HB3 H 1 1.40 0.03 . 1 . . . . . . . . 4451 1 867 . 1 1 70 70 ALA C C 13 176.12 0.50 . 1 . . . . . . . . 4451 1 868 . 1 1 70 70 ALA CA C 13 52.95 0.50 . 1 . . . . . . . . 4451 1 869 . 1 1 70 70 ALA CB C 13 19.50 0.50 . 1 . . . . . . . . 4451 1 870 . 1 1 70 70 ALA N N 15 119.95 0.25 . 1 . . . . . . . . 4451 1 871 . 1 1 71 71 GLU H H 1 8.50 0.03 . 1 . . . . . . . . 4451 1 872 . 1 1 71 71 GLU HA H 1 4.97 0.03 . 1 . . . . . . . . 4451 1 873 . 1 1 71 71 GLU HB2 H 1 2.02 0.03 . 2 . . . . . . . . 4451 1 874 . 1 1 71 71 GLU HB3 H 1 2.08 0.03 . 2 . . . . . . . . 4451 1 875 . 1 1 71 71 GLU HG2 H 1 2.08 0.03 . 2 . . . . . . . . 4451 1 876 . 1 1 71 71 GLU HG3 H 1 2.32 0.03 . 2 . . . . . . . . 4451 1 877 . 1 1 71 71 GLU C C 13 175.66 0.50 . 1 . . . . . . . . 4451 1 878 . 1 1 71 71 GLU CA C 13 55.75 0.50 . 1 . . . . . . . . 4451 1 879 . 1 1 71 71 GLU CB C 13 30.00 0.50 . 1 . . . . . . . . 4451 1 880 . 1 1 71 71 GLU CG C 13 35.75 0.50 . 1 . . . . . . . . 4451 1 881 . 1 1 71 71 GLU N N 15 120.68 0.25 . 1 . . . . . . . . 4451 1 882 . 1 1 72 72 LEU H H 1 9.26 0.03 . 1 . . . . . . . . 4451 1 883 . 1 1 72 72 LEU HA H 1 5.24 0.03 . 1 . . . . . . . . 4451 1 884 . 1 1 72 72 LEU HB2 H 1 1.57 0.03 . 2 . . . . . . . . 4451 1 885 . 1 1 72 72 LEU HB3 H 1 1.74 0.03 . 2 . . . . . . . . 4451 1 886 . 1 1 72 72 LEU HG H 1 1.78 0.03 . 1 . . . . . . . . 4451 1 887 . 1 1 72 72 LEU HD11 H 1 0.93 0.03 . 1 . . . . . . . . 4451 1 888 . 1 1 72 72 LEU HD12 H 1 0.93 0.03 . 1 . . . . . . . . 4451 1 889 . 1 1 72 72 LEU HD13 H 1 0.93 0.03 . 1 . . . . . . . . 4451 1 890 . 1 1 72 72 LEU HD21 H 1 0.92 0.03 . 1 . . . . . . . . 4451 1 891 . 1 1 72 72 LEU HD22 H 1 0.92 0.03 . 1 . . . . . . . . 4451 1 892 . 1 1 72 72 LEU HD23 H 1 0.92 0.03 . 1 . . . . . . . . 4451 1 893 . 1 1 72 72 LEU C C 13 174.50 0.50 . 1 . . . . . . . . 4451 1 894 . 1 1 72 72 LEU CA C 13 53.75 0.50 . 1 . . . . . . . . 4451 1 895 . 1 1 72 72 LEU CB C 13 46.10 0.50 . 1 . . . . . . . . 4451 1 896 . 1 1 72 72 LEU CG C 13 29.10 0.50 . 1 . . . . . . . . 4451 1 897 . 1 1 72 72 LEU CD1 C 13 26.30 0.50 . 1 . . . . . . . . 4451 1 898 . 1 1 72 72 LEU CD2 C 13 26.15 0.50 . 1 . . . . . . . . 4451 1 899 . 1 1 72 72 LEU N N 15 129.29 0.25 . 1 . . . . . . . . 4451 1 900 . 1 1 73 73 LEU H H 1 9.44 0.03 . 1 . . . . . . . . 4451 1 901 . 1 1 73 73 LEU HA H 1 4.80 0.03 . 1 . . . . . . . . 4451 1 902 . 1 1 73 73 LEU HB2 H 1 0.99 0.03 . 2 . . . . . . . . 4451 1 903 . 1 1 73 73 LEU HB3 H 1 1.75 0.03 . 2 . . . . . . . . 4451 1 904 . 1 1 73 73 LEU HG H 1 1.10 0.03 . 1 . . . . . . . . 4451 1 905 . 1 1 73 73 LEU HD11 H 1 0.31 0.03 . 1 . . . . . . . . 4451 1 906 . 1 1 73 73 LEU HD12 H 1 0.31 0.03 . 1 . . . . . . . . 4451 1 907 . 1 1 73 73 LEU HD13 H 1 0.31 0.03 . 1 . . . . . . . . 4451 1 908 . 1 1 73 73 LEU HD21 H 1 0.27 0.03 . 1 . . . . . . . . 4451 1 909 . 1 1 73 73 LEU HD22 H 1 0.27 0.03 . 1 . . . . . . . . 4451 1 910 . 1 1 73 73 LEU HD23 H 1 0.27 0.03 . 1 . . . . . . . . 4451 1 911 . 1 1 73 73 LEU C C 13 173.55 0.50 . 1 . . . . . . . . 4451 1 912 . 1 1 73 73 LEU CA C 13 52.85 0.50 . 1 . . . . . . . . 4451 1 913 . 1 1 73 73 LEU CB C 13 46.30 0.50 . 1 . . . . . . . . 4451 1 914 . 1 1 73 73 LEU CG C 13 26.90 0.50 . 1 . . . . . . . . 4451 1 915 . 1 1 73 73 LEU CD1 C 13 23.50 0.50 . 1 . . . . . . . . 4451 1 916 . 1 1 73 73 LEU CD2 C 13 26.65 0.50 . 1 . . . . . . . . 4451 1 917 . 1 1 73 73 LEU N N 15 123.95 0.25 . 1 . . . . . . . . 4451 1 918 . 1 1 74 74 LEU H H 1 8.81 0.03 . 1 . . . . . . . . 4451 1 919 . 1 1 74 74 LEU HA H 1 4.83 0.03 . 1 . . . . . . . . 4451 1 920 . 1 1 74 74 LEU HB2 H 1 1.27 0.03 . 2 . . . . . . . . 4451 1 921 . 1 1 74 74 LEU HB3 H 1 1.72 0.03 . 2 . . . . . . . . 4451 1 922 . 1 1 74 74 LEU HG H 1 1.49 0.03 . 1 . . . . . . . . 4451 1 923 . 1 1 74 74 LEU HD11 H 1 0.98 0.03 . 1 . . . . . . . . 4451 1 924 . 1 1 74 74 LEU HD12 H 1 0.98 0.03 . 1 . . . . . . . . 4451 1 925 . 1 1 74 74 LEU HD13 H 1 0.98 0.03 . 1 . . . . . . . . 4451 1 926 . 1 1 74 74 LEU HD21 H 1 0.85 0.03 . 1 . . . . . . . . 4451 1 927 . 1 1 74 74 LEU HD22 H 1 0.85 0.03 . 1 . . . . . . . . 4451 1 928 . 1 1 74 74 LEU HD23 H 1 0.85 0.03 . 1 . . . . . . . . 4451 1 929 . 1 1 74 74 LEU C C 13 174.35 0.50 . 1 . . . . . . . . 4451 1 930 . 1 1 74 74 LEU CA C 13 54.40 0.50 . 1 . . . . . . . . 4451 1 931 . 1 1 74 74 LEU CB C 13 44.00 0.50 . 1 . . . . . . . . 4451 1 932 . 1 1 74 74 LEU CG C 13 28.45 0.50 . 1 . . . . . . . . 4451 1 933 . 1 1 74 74 LEU CD1 C 13 26.15 0.50 . 1 . . . . . . . . 4451 1 934 . 1 1 74 74 LEU CD2 C 13 26.30 0.50 . 1 . . . . . . . . 4451 1 935 . 1 1 74 74 LEU N N 15 129.31 0.25 . 1 . . . . . . . . 4451 1 936 . 1 1 75 75 LEU H H 1 8.91 0.03 . 1 . . . . . . . . 4451 1 937 . 1 1 75 75 LEU HA H 1 4.76 0.03 . 1 . . . . . . . . 4451 1 938 . 1 1 75 75 LEU HB2 H 1 1.48 0.03 . 2 . . . . . . . . 4451 1 939 . 1 1 75 75 LEU HB3 H 1 1.63 0.03 . 2 . . . . . . . . 4451 1 940 . 1 1 75 75 LEU HG H 1 1.49 0.03 . 1 . . . . . . . . 4451 1 941 . 1 1 75 75 LEU HD11 H 1 0.86 0.03 . 1 . . . . . . . . 4451 1 942 . 1 1 75 75 LEU HD12 H 1 0.86 0.03 . 1 . . . . . . . . 4451 1 943 . 1 1 75 75 LEU HD13 H 1 0.86 0.03 . 1 . . . . . . . . 4451 1 944 . 1 1 75 75 LEU HD21 H 1 0.75 0.03 . 1 . . . . . . . . 4451 1 945 . 1 1 75 75 LEU HD22 H 1 0.75 0.03 . 1 . . . . . . . . 4451 1 946 . 1 1 75 75 LEU HD23 H 1 0.75 0.03 . 1 . . . . . . . . 4451 1 947 . 1 1 75 75 LEU C C 13 176.87 0.50 . 1 . . . . . . . . 4451 1 948 . 1 1 75 75 LEU CA C 13 53.00 0.50 . 1 . . . . . . . . 4451 1 949 . 1 1 75 75 LEU CB C 13 45.10 0.50 . 1 . . . . . . . . 4451 1 950 . 1 1 75 75 LEU CG C 13 26.45 0.50 . 1 . . . . . . . . 4451 1 951 . 1 1 75 75 LEU CD1 C 13 26.90 0.50 . 1 . . . . . . . . 4451 1 952 . 1 1 75 75 LEU CD2 C 13 24.25 0.50 . 1 . . . . . . . . 4451 1 953 . 1 1 75 75 LEU N N 15 126.95 0.25 . 1 . . . . . . . . 4451 1 954 . 1 1 76 76 THR H H 1 8.82 0.03 . 1 . . . . . . . . 4451 1 955 . 1 1 76 76 THR HA H 1 4.73 0.03 . 1 . . . . . . . . 4451 1 956 . 1 1 76 76 THR HB H 1 4.40 0.03 . 1 . . . . . . . . 4451 1 957 . 1 1 76 76 THR HG21 H 1 1.31 0.03 . 1 . . . . . . . . 4451 1 958 . 1 1 76 76 THR HG22 H 1 1.31 0.03 . 1 . . . . . . . . 4451 1 959 . 1 1 76 76 THR HG23 H 1 1.31 0.03 . 1 . . . . . . . . 4451 1 960 . 1 1 76 76 THR C C 13 175.73 0.50 . 1 . . . . . . . . 4451 1 961 . 1 1 76 76 THR CA C 13 60.40 0.50 . 1 . . . . . . . . 4451 1 962 . 1 1 76 76 THR CB C 13 70.40 0.50 . 1 . . . . . . . . 4451 1 963 . 1 1 76 76 THR CG2 C 13 22.90 0.50 . 1 . . . . . . . . 4451 1 964 . 1 1 76 76 THR N N 15 113.41 0.25 . 1 . . . . . . . . 4451 1 965 . 1 1 77 77 ALA H H 1 8.43 0.03 . 1 . . . . . . . . 4451 1 966 . 1 1 77 77 ALA HA H 1 4.08 0.03 . 1 . . . . . . . . 4451 1 967 . 1 1 77 77 ALA HB1 H 1 1.44 0.03 . 1 . . . . . . . . 4451 1 968 . 1 1 77 77 ALA HB2 H 1 1.44 0.03 . 1 . . . . . . . . 4451 1 969 . 1 1 77 77 ALA HB3 H 1 1.44 0.03 . 1 . . . . . . . . 4451 1 970 . 1 1 77 77 ALA C C 13 179.02 0.50 . 1 . . . . . . . . 4451 1 971 . 1 1 77 77 ALA CA C 13 54.45 0.50 . 1 . . . . . . . . 4451 1 972 . 1 1 77 77 ALA CB C 13 18.35 0.50 . 1 . . . . . . . . 4451 1 973 . 1 1 77 77 ALA N N 15 123.97 0.25 . 1 . . . . . . . . 4451 1 974 . 1 1 78 78 GLY H H 1 8.79 0.03 . 1 . . . . . . . . 4451 1 975 . 1 1 78 78 GLY HA2 H 1 4.18 0.03 . 1 . . . . . . . . 4451 1 976 . 1 1 78 78 GLY HA3 H 1 3.81 0.03 . 1 . . . . . . . . 4451 1 977 . 1 1 78 78 GLY C C 13 174.69 0.50 . 1 . . . . . . . . 4451 1 978 . 1 1 78 78 GLY CA C 13 45.46 0.50 . 1 . . . . . . . . 4451 1 979 . 1 1 78 78 GLY N N 15 111.16 0.25 . 1 . . . . . . . . 4451 1 980 . 1 1 79 79 GLU H H 1 7.99 0.03 . 1 . . . . . . . . 4451 1 981 . 1 1 79 79 GLU HA H 1 4.58 0.03 . 1 . . . . . . . . 4451 1 982 . 1 1 79 79 GLU HB2 H 1 2.39 0.03 . 2 . . . . . . . . 4451 1 983 . 1 1 79 79 GLU HB3 H 1 1.97 0.03 . 2 . . . . . . . . 4451 1 984 . 1 1 79 79 GLU HG2 H 1 2.16 0.03 . 2 . . . . . . . . 4451 1 985 . 1 1 79 79 GLU HG3 H 1 2.34 0.03 . 2 . . . . . . . . 4451 1 986 . 1 1 79 79 GLU C C 13 176.46 0.50 . 1 . . . . . . . . 4451 1 987 . 1 1 79 79 GLU CA C 13 56.15 0.50 . 1 . . . . . . . . 4451 1 988 . 1 1 79 79 GLU CB C 13 32.30 0.50 . 1 . . . . . . . . 4451 1 989 . 1 1 79 79 GLU CG C 13 37.45 0.50 . 1 . . . . . . . . 4451 1 990 . 1 1 79 79 GLU N N 15 120.61 0.25 . 1 . . . . . . . . 4451 1 991 . 1 1 80 80 THR H H 1 8.31 0.03 . 1 . . . . . . . . 4451 1 992 . 1 1 80 80 THR HA H 1 4.57 0.03 . 1 . . . . . . . . 4451 1 993 . 1 1 80 80 THR HB H 1 4.07 0.03 . 1 . . . . . . . . 4451 1 994 . 1 1 80 80 THR HG21 H 1 1.13 0.03 . 1 . . . . . . . . 4451 1 995 . 1 1 80 80 THR HG22 H 1 1.13 0.03 . 1 . . . . . . . . 4451 1 996 . 1 1 80 80 THR HG23 H 1 1.13 0.03 . 1 . . . . . . . . 4451 1 997 . 1 1 80 80 THR C C 13 172.37 0.50 . 1 . . . . . . . . 4451 1 998 . 1 1 80 80 THR CA C 13 60.15 0.50 . 1 . . . . . . . . 4451 1 999 . 1 1 80 80 THR CB C 13 72.15 0.50 . 1 . . . . . . . . 4451 1 1000 . 1 1 80 80 THR CG2 C 13 21.45 0.50 . 1 . . . . . . . . 4451 1 1001 . 1 1 80 80 THR N N 15 113.26 0.25 . 1 . . . . . . . . 4451 1 1002 . 1 1 81 81 TRP H H 1 8.49 0.03 . 1 . . . . . . . . 4451 1 1003 . 1 1 81 81 TRP HA H 1 4.57 0.03 . 1 . . . . . . . . 4451 1 1004 . 1 1 81 81 TRP HB2 H 1 3.10 0.03 . 2 . . . . . . . . 4451 1 1005 . 1 1 81 81 TRP HB3 H 1 3.22 0.03 . 2 . . . . . . . . 4451 1 1006 . 1 1 81 81 TRP HE1 H 1 10.40 0.03 . 1 . . . . . . . . 4451 1 1007 . 1 1 81 81 TRP HD1 H 1 6.82 0.03 . 1 . . . . . . . . 4451 1 1008 . 1 1 81 81 TRP HE3 H 1 7.59 0.03 . 1 . . . . . . . . 4451 1 1009 . 1 1 81 81 TRP HZ2 H 1 6.91 0.03 . 1 . . . . . . . . 4451 1 1010 . 1 1 81 81 TRP HZ3 H 1 7.10 0.03 . 1 . . . . . . . . 4451 1 1011 . 1 1 81 81 TRP HH2 H 1 7.17 0.03 . 1 . . . . . . . . 4451 1 1012 . 1 1 81 81 TRP C C 13 175.14 0.50 . 1 . . . . . . . . 4451 1 1013 . 1 1 81 81 TRP CA C 13 58.10 0.50 . 1 . . . . . . . . 4451 1 1014 . 1 1 81 81 TRP CB C 13 32.30 0.50 . 1 . . . . . . . . 4451 1 1015 . 1 1 81 81 TRP CD1 C 13 125.55 0.50 . 1 . . . . . . . . 4451 1 1016 . 1 1 81 81 TRP CE3 C 13 121.40 0.50 . 1 . . . . . . . . 4451 1 1017 . 1 1 81 81 TRP CZ2 C 13 114.95 0.50 . 1 . . . . . . . . 4451 1 1018 . 1 1 81 81 TRP CZ3 C 13 122.95 0.50 . 1 . . . . . . . . 4451 1 1019 . 1 1 81 81 TRP CH2 C 13 124.80 0.50 . 1 . . . . . . . . 4451 1 1020 . 1 1 81 81 TRP N N 15 121.82 0.25 . 1 . . . . . . . . 4451 1 1021 . 1 1 81 81 TRP NE1 N 15 130.82 0.25 . 1 . . . . . . . . 4451 1 1022 . 1 1 82 82 HIS H H 1 8.12 0.03 . 1 . . . . . . . . 4451 1 1023 . 1 1 82 82 HIS HA H 1 4.46 0.03 . 1 . . . . . . . . 4451 1 1024 . 1 1 82 82 HIS HB2 H 1 2.75 0.03 . 2 . . . . . . . . 4451 1 1025 . 1 1 82 82 HIS HB3 H 1 3.17 0.03 . 2 . . . . . . . . 4451 1 1026 . 1 1 82 82 HIS HD2 H 1 7.11 0.03 . 1 . . . . . . . . 4451 1 1027 . 1 1 82 82 HIS C C 13 173.43 0.50 . 1 . . . . . . . . 4451 1 1028 . 1 1 82 82 HIS CA C 13 54.30 0.50 . 1 . . . . . . . . 4451 1 1029 . 1 1 82 82 HIS CB C 13 29.05 0.50 . 1 . . . . . . . . 4451 1 1030 . 1 1 82 82 HIS CD2 C 13 119.95 0.50 . 1 . . . . . . . . 4451 1 1031 . 1 1 82 82 HIS N N 15 123.45 0.25 . 1 . . . . . . . . 4451 1 1032 . 1 1 83 83 GLY H H 1 5.31 0.03 . 1 . . . . . . . . 4451 1 1033 . 1 1 83 83 GLY HA2 H 1 3.08 0.03 . 2 . . . . . . . . 4451 1 1034 . 1 1 83 83 GLY HA3 H 1 3.80 0.03 . 2 . . . . . . . . 4451 1 1035 . 1 1 83 83 GLY C C 13 172.16 0.50 . 1 . . . . . . . . 4451 1 1036 . 1 1 83 83 GLY CA C 13 44.20 0.50 . 1 . . . . . . . . 4451 1 1037 . 1 1 83 83 GLY N N 15 105.51 0.25 . 1 . . . . . . . . 4451 1 1038 . 1 1 84 84 TYR H H 1 7.70 0.03 . 1 . . . . . . . . 4451 1 1039 . 1 1 84 84 TYR HA H 1 4.32 0.03 . 1 . . . . . . . . 4451 1 1040 . 1 1 84 84 TYR HB2 H 1 2.85 0.03 . 2 . . . . . . . . 4451 1 1041 . 1 1 84 84 TYR HB3 H 1 3.00 0.03 . 2 . . . . . . . . 4451 1 1042 . 1 1 84 84 TYR HD1 H 1 7.00 0.03 . 1 . . . . . . . . 4451 1 1043 . 1 1 84 84 TYR HD2 H 1 7.00 0.03 . 1 . . . . . . . . 4451 1 1044 . 1 1 84 84 TYR HE1 H 1 6.83 0.03 . 1 . . . . . . . . 4451 1 1045 . 1 1 84 84 TYR HE2 H 1 6.83 0.03 . 1 . . . . . . . . 4451 1 1046 . 1 1 84 84 TYR C C 13 175.14 0.50 . 1 . . . . . . . . 4451 1 1047 . 1 1 84 84 TYR CA C 13 57.90 0.50 . 1 . . . . . . . . 4451 1 1048 . 1 1 84 84 TYR CB C 13 39.04 0.50 . 1 . . . . . . . . 4451 1 1049 . 1 1 84 84 TYR CD1 C 13 133.30 0.50 . 1 . . . . . . . . 4451 1 1050 . 1 1 84 84 TYR CD2 C 13 133.30 0.50 . 1 . . . . . . . . 4451 1 1051 . 1 1 84 84 TYR CE1 C 13 118.20 0.50 . 1 . . . . . . . . 4451 1 1052 . 1 1 84 84 TYR CE2 C 13 118.20 0.50 . 1 . . . . . . . . 4451 1 1053 . 1 1 84 84 TYR N N 15 119.91 0.25 . 1 . . . . . . . . 4451 1 1054 . 1 1 85 85 VAL H H 1 7.65 0.03 . 1 . . . . . . . . 4451 1 1055 . 1 1 85 85 VAL HA H 1 4.01 0.03 . 1 . . . . . . . . 4451 1 1056 . 1 1 85 85 VAL HB H 1 1.90 0.03 . 1 . . . . . . . . 4451 1 1057 . 1 1 85 85 VAL HG11 H 1 0.84 0.03 . 1 . . . . . . . . 4451 1 1058 . 1 1 85 85 VAL HG12 H 1 0.84 0.03 . 1 . . . . . . . . 4451 1 1059 . 1 1 85 85 VAL HG13 H 1 0.84 0.03 . 1 . . . . . . . . 4451 1 1060 . 1 1 85 85 VAL HG21 H 1 0.78 0.03 . 1 . . . . . . . . 4451 1 1061 . 1 1 85 85 VAL HG22 H 1 0.78 0.03 . 1 . . . . . . . . 4451 1 1062 . 1 1 85 85 VAL HG23 H 1 0.78 0.03 . 1 . . . . . . . . 4451 1 1063 . 1 1 85 85 VAL C C 13 175.29 0.50 . 1 . . . . . . . . 4451 1 1064 . 1 1 85 85 VAL CA C 13 61.65 0.50 . 1 . . . . . . . . 4451 1 1065 . 1 1 85 85 VAL CB C 13 33.40 0.50 . 1 . . . . . . . . 4451 1 1066 . 1 1 85 85 VAL CG1 C 13 21.15 0.50 . 1 . . . . . . . . 4451 1 1067 . 1 1 85 85 VAL CG2 C 13 20.40 0.50 . 1 . . . . . . . . 4451 1 1068 . 1 1 85 85 VAL N N 15 124.70 0.25 . 1 . . . . . . . . 4451 1 1069 . 1 1 86 86 SER H H 1 8.21 0.03 . 1 . . . . . . . . 4451 1 1070 . 1 1 86 86 SER HA H 1 4.36 0.03 . 1 . . . . . . . . 4451 1 1071 . 1 1 86 86 SER HB2 H 1 3.81 0.03 . 2 . . . . . . . . 4451 1 1072 . 1 1 86 86 SER HB3 H 1 3.86 0.03 . 2 . . . . . . . . 4451 1 1073 . 1 1 86 86 SER C C 13 173.56 0.50 . 1 . . . . . . . . 4451 1 1074 . 1 1 86 86 SER CA C 13 58.10 0.50 . 1 . . . . . . . . 4451 1 1075 . 1 1 86 86 SER CB C 13 64.10 0.50 . 1 . . . . . . . . 4451 1 1076 . 1 1 86 86 SER N N 15 120.68 0.25 . 1 . . . . . . . . 4451 1 1077 . 1 1 87 87 ASP H H 1 8.03 0.03 . 1 . . . . . . . . 4451 1 1078 . 1 1 87 87 ASP HA H 1 4.42 0.03 . 1 . . . . . . . . 4451 1 1079 . 1 1 87 87 ASP HB2 H 1 2.61 0.03 . 2 . . . . . . . . 4451 1 1080 . 1 1 87 87 ASP HB3 H 1 2.70 0.03 . 2 . . . . . . . . 4451 1 1081 . 1 1 87 87 ASP CA C 13 55.80 0.50 . 1 . . . . . . . . 4451 1 1082 . 1 1 87 87 ASP CB C 13 41.90 0.50 . 1 . . . . . . . . 4451 1 1083 . 1 1 87 87 ASP N N 15 128.82 0.25 . 1 . . . . . . . . 4451 1 stop_ save_