data_25956 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25956 _Entry.Title ; Solution structure of oxidised RsrA and without zinc ion ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-01-15 _Entry.Accession_date 2016-01-15 _Entry.Last_release_date 2016-08-01 _Entry.Original_release_date 2016-08-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 K. Zdanowski . . . . 25956 2 L. Pecqueur . . . . 25956 3 J. Werner . . . . 25956 4 Jennifer Potts . Robyn . . 25956 5 C. Kleanthous . . . . 25956 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25956 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . PottsGroup . 25956 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Streptomyces coelicolor' . 25956 TRANSCRIPTION . 25956 'anti-sigma factor' . 25956 'redox sensing' . 25956 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25956 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 327 25956 '15N chemical shifts' 92 25956 '1H chemical shifts' 681 25956 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 2 . . 2016-10-13 2016-01-15 update BMRB 'update entry citation' 25956 1 . . 2016-08-01 2016-01-15 original author 'original release' 25956 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25955 'reduced and zinc-bound RsrA' 25956 PDB 5frf 'reduced and zinc-bound RsrA' 25956 PDB 5frh 'BMRB Entry Tracking System' 25956 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25956 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27432510 _Citation.Full_citation . _Citation.Title ; The anti-sigma factor RsrA responds to oxidative stress by reburying its hydrophobic core ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 12194 _Citation.Page_last 12194 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 K. Rajasekar . V. . . 25956 1 2 K. Zdanowski . . . . 25956 1 3 J. Yan . . . . 25956 1 4 J. Hopper . T.S. . . 25956 1 5 M. Francis . R. . . 25956 1 6 C. Seepersad . . . . 25956 1 7 C. Sharp . . . . 25956 1 8 L. Pecqueur . . . . 25956 1 9 J. Werner . . . . 25956 1 10 C. Robinson . V. . . 25956 1 11 S. Mohammed . . . . 25956 1 12 Jennifer Potts . Robyn . . 25956 1 13 C. Kleanthous . . . . 25956 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25956 _Assembly.ID 1 _Assembly.Name 'Solution structure of oxidised and zinc-bound RsrA' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 11873.3244 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'ANTI-SIGMA FACTOR RSRA' 1 $ANTI-SIGMA_FACTOR_RSRA A . yes native no no . . . 25956 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . 25956 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ANTI-SIGMA_FACTOR_RSRA _Entity.Sf_category entity _Entity.Sf_framecode ANTI-SIGMA_FACTOR_RSRA _Entity.Entry_ID 25956 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ANTI-SIGMA_FACTOR_RSRA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMSAGEPHETDCSEILDH LYEFLDKEMPDSDAVKFEHH FEESSPCLEKYGLEQAVKKL VKRAAGQDDVPGDLRAKVMG RLDLIRSGQSVPEHDVAAAP SSSAPQES ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'C3A C31A C41S C61A C62A' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11807.9444 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes UNP Q9RL96 . Q9RL96 . . . ; Compared to the sequence corresponding to this sequence accession number there are three N-terminal non-native residues and five mutations (as stated above) in the submitted PDB files. ; . . . . . . . . . . 25956 1 2 yes UNP RSRA_STRCO . Q7AKG8 . . . . . . . . . . . . . . 25956 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 . GLY . 25956 1 2 . SER . 25956 1 3 . HIS . 25956 1 4 . MET . 25956 1 5 . SER . 25956 1 6 . ALA . 25956 1 7 . GLY . 25956 1 8 . GLU . 25956 1 9 . PRO . 25956 1 10 . HIS . 25956 1 11 . GLU . 25956 1 12 . THR . 25956 1 13 . ASP . 25956 1 14 . CYS . 25956 1 15 . SER . 25956 1 16 . GLU . 25956 1 17 . ILE . 25956 1 18 . LEU . 25956 1 19 . ASP . 25956 1 20 . HIS . 25956 1 21 . LEU . 25956 1 22 . TYR . 25956 1 23 . GLU . 25956 1 24 . PHE . 25956 1 25 . LEU . 25956 1 26 . ASP . 25956 1 27 . LYS . 25956 1 28 . GLU . 25956 1 29 . MET . 25956 1 30 . PRO . 25956 1 31 . ASP . 25956 1 32 . SER . 25956 1 33 . ASP . 25956 1 34 . ALA . 25956 1 35 . VAL . 25956 1 36 . LYS . 25956 1 37 . PHE . 25956 1 38 . GLU . 25956 1 39 . HIS . 25956 1 40 . HIS . 25956 1 41 . PHE . 25956 1 42 . GLU . 25956 1 43 . GLU . 25956 1 44 . SER . 25956 1 45 . SER . 25956 1 46 . PRO . 25956 1 47 . CYS . 25956 1 48 . LEU . 25956 1 49 . GLU . 25956 1 50 . LYS . 25956 1 51 . TYR . 25956 1 52 . GLY . 25956 1 53 . LEU . 25956 1 54 . GLU . 25956 1 55 . GLN . 25956 1 56 . ALA . 25956 1 57 . VAL . 25956 1 58 . LYS . 25956 1 59 . LYS . 25956 1 60 . LEU . 25956 1 61 . VAL . 25956 1 62 . LYS . 25956 1 63 . ARG . 25956 1 64 . ALA . 25956 1 65 . ALA . 25956 1 66 . GLY . 25956 1 67 . GLN . 25956 1 68 . ASP . 25956 1 69 . ASP . 25956 1 70 . VAL . 25956 1 71 . PRO . 25956 1 72 . GLY . 25956 1 73 . ASP . 25956 1 74 . LEU . 25956 1 75 . ARG . 25956 1 76 . ALA . 25956 1 77 . LYS . 25956 1 78 . VAL . 25956 1 79 . MET . 25956 1 80 . GLY . 25956 1 81 . ARG . 25956 1 82 . LEU . 25956 1 83 . ASP . 25956 1 84 . LEU . 25956 1 85 . ILE . 25956 1 86 . ARG . 25956 1 87 . SER . 25956 1 88 . GLY . 25956 1 89 . GLN . 25956 1 90 . SER . 25956 1 91 . VAL . 25956 1 92 . PRO . 25956 1 93 . GLU . 25956 1 94 . HIS . 25956 1 95 . ASP . 25956 1 96 . VAL . 25956 1 97 . ALA . 25956 1 98 . ALA . 25956 1 99 . ALA . 25956 1 100 . PRO . 25956 1 101 . SER . 25956 1 102 . SER . 25956 1 103 . SER . 25956 1 104 . ALA . 25956 1 105 . PRO . 25956 1 106 . GLN . 25956 1 107 . GLU . 25956 1 108 . SER . 25956 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 25956 1 . SER 2 2 25956 1 . HIS 3 3 25956 1 . MET 4 4 25956 1 . SER 5 5 25956 1 . ALA 6 6 25956 1 . GLY 7 7 25956 1 . GLU 8 8 25956 1 . PRO 9 9 25956 1 . HIS 10 10 25956 1 . GLU 11 11 25956 1 . THR 12 12 25956 1 . ASP 13 13 25956 1 . CYS 14 14 25956 1 . SER 15 15 25956 1 . GLU 16 16 25956 1 . ILE 17 17 25956 1 . LEU 18 18 25956 1 . ASP 19 19 25956 1 . HIS 20 20 25956 1 . LEU 21 21 25956 1 . TYR 22 22 25956 1 . GLU 23 23 25956 1 . PHE 24 24 25956 1 . LEU 25 25 25956 1 . ASP 26 26 25956 1 . LYS 27 27 25956 1 . GLU 28 28 25956 1 . MET 29 29 25956 1 . PRO 30 30 25956 1 . ASP 31 31 25956 1 . SER 32 32 25956 1 . ASP 33 33 25956 1 . ALA 34 34 25956 1 . VAL 35 35 25956 1 . LYS 36 36 25956 1 . PHE 37 37 25956 1 . GLU 38 38 25956 1 . HIS 39 39 25956 1 . HIS 40 40 25956 1 . PHE 41 41 25956 1 . GLU 42 42 25956 1 . GLU 43 43 25956 1 . SER 44 44 25956 1 . SER 45 45 25956 1 . PRO 46 46 25956 1 . CYS 47 47 25956 1 . LEU 48 48 25956 1 . GLU 49 49 25956 1 . LYS 50 50 25956 1 . TYR 51 51 25956 1 . GLY 52 52 25956 1 . LEU 53 53 25956 1 . GLU 54 54 25956 1 . GLN 55 55 25956 1 . ALA 56 56 25956 1 . VAL 57 57 25956 1 . LYS 58 58 25956 1 . LYS 59 59 25956 1 . LEU 60 60 25956 1 . VAL 61 61 25956 1 . LYS 62 62 25956 1 . ARG 63 63 25956 1 . ALA 64 64 25956 1 . ALA 65 65 25956 1 . GLY 66 66 25956 1 . GLN 67 67 25956 1 . ASP 68 68 25956 1 . ASP 69 69 25956 1 . VAL 70 70 25956 1 . PRO 71 71 25956 1 . GLY 72 72 25956 1 . ASP 73 73 25956 1 . LEU 74 74 25956 1 . ARG 75 75 25956 1 . ALA 76 76 25956 1 . LYS 77 77 25956 1 . VAL 78 78 25956 1 . MET 79 79 25956 1 . GLY 80 80 25956 1 . ARG 81 81 25956 1 . LEU 82 82 25956 1 . ASP 83 83 25956 1 . LEU 84 84 25956 1 . ILE 85 85 25956 1 . ARG 86 86 25956 1 . SER 87 87 25956 1 . GLY 88 88 25956 1 . GLN 89 89 25956 1 . SER 90 90 25956 1 . VAL 91 91 25956 1 . PRO 92 92 25956 1 . GLU 93 93 25956 1 . HIS 94 94 25956 1 . ASP 95 95 25956 1 . VAL 96 96 25956 1 . ALA 97 97 25956 1 . ALA 98 98 25956 1 . ALA 99 99 25956 1 . PRO 100 100 25956 1 . SER 101 101 25956 1 . SER 102 102 25956 1 . SER 103 103 25956 1 . ALA 104 104 25956 1 . PRO 105 105 25956 1 . GLN 106 106 25956 1 . GLU 107 107 25956 1 . SER 108 108 25956 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 25956 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ANTI-SIGMA_FACTOR_RSRA . 1902 organism . 'Streptomyces coelicolor' 'Streptomyces coelicolor' . . Bacteria . Streptomyces coelicolor . . . . . . . . . . . . . 25956 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 25956 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ANTI-SIGMA_FACTOR_RSRA . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . . . . . . . . 25956 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25956 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 1-1.5mM _Sample.Aggregate_sample_number . _Sample.Solvent_system '5% D2O/(5% water' _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 'ANTI-SIGMA FACTOR RSRA' '[U-13C; U-15N]' . . 1 $ANTI-SIGMA_FACTOR_RSRA . . 1.25 1 1.5 mM . . . . 25956 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25956 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [7.1], temp [298], pressure [0.0], ionStrength [0.0]' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.0 . mM 25956 1 pH 7.100 . pH 25956 1 pressure 1 . atm 25956 1 temperature 298.000 . K 25956 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 25956 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID PDBe . . 25956 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25956 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25956 _Software.ID 2 _Software.Name CNS _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25956 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25956 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_Avance-700 _NMR_spectrometer.Entry_ID 25956 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25956 _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 Bruker_Avance-700 Bruker Avance . 700 . . . 25956 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 25956 _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 NOESY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-700 . . . . . . . . . . . . . . . . 25956 1 2 'TOCSY (2D and 3D) HNCA' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-700 . . . . . . . . . . . . . . . . 25956 1 3 'CBCANH and CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-700 . . . . . . . . . . . . . . . . 25956 1 4 'HNCO and HN(CA)CO' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-700 . . . . . . . . . . . . . . . . 25956 1 5 HNCA no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-700 . . . . . . . . . . . . . . . . 25956 1 6 CBCANH no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-700 . . . . . . . . . . . . . . . . 25956 1 7 CBCA(CO)NH no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-700 . . . . . . . . . . . . . . . . 25956 1 8 HNCO no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-700 . . . . . . . . . . . . . . . . 25956 1 9 HN(CA)CO no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-700 . . . . . . . . . . . . . . . . 25956 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25956 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.25144953 . . . . . 25956 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 1 . . . . . 25956 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . 25956 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 25956 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/5frh/ebi/1144_rsra_red_shifts.str-renumbered_test_3.txt.csh' _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 NOESY 1 $sample_1 solution 25956 1 2 'TOCSY (2D and 3D) HNCA' 1 $sample_1 solution 25956 1 3 'CBCANH and CBCA(CO)NH' 1 $sample_1 solution 25956 1 4 'HNCO and HN(CA)CO' 1 $sample_1 solution 25956 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CNS . . 25956 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 4 4 MET HB2 H 1 1.951 . . 2 . 4 . . 4 MET HB2 . 25956 1 2 . 1 1 4 4 MET HB3 H 1 2.410 . . 2 . 5 . . 4 MET HB3 . 25956 1 3 . 1 1 4 4 MET HG2 H 1 2.410 . . 1 . 7 . . 4 MET HG2 . 25956 1 4 . 1 1 4 4 MET HG3 H 1 2.410 . . 1 . 8 . . 4 MET HG3 . 25956 1 5 . 1 1 4 4 MET HE1 H 1 1.951 . . 1 . 6 . . 4 MET HE1 . 25956 1 6 . 1 1 4 4 MET HE2 H 1 1.951 . . 1 . 6 . . 4 MET HE2 . 25956 1 7 . 1 1 4 4 MET HE3 H 1 1.951 . . 1 . 6 . . 4 MET HE3 . 25956 1 8 . 1 1 4 4 MET C C 13 176.046 . . 1 . 1 . . 4 MET C . 25956 1 9 . 1 1 4 4 MET CA C 13 55.492 . . 1 . 2 . . 4 MET CA . 25956 1 10 . 1 1 4 4 MET CB C 13 32.793 . . 1 . 3 . . 4 MET CB . 25956 1 11 . 1 1 5 5 SER H H 1 8.357 0.012 . 1 . 12 . . 5 SER H . 25956 1 12 . 1 1 5 5 SER HA H 1 4.424 0.013 . 1 . 13 . . 5 SER HA . 25956 1 13 . 1 1 5 5 SER HB2 H 1 3.789 . . 2 . 14 . . 5 SER HB2 . 25956 1 14 . 1 1 5 5 SER HB3 H 1 3.842 0.009 . 2 . 15 . . 5 SER HB3 . 25956 1 15 . 1 1 5 5 SER C C 13 174.164 . . 1 . 9 . . 5 SER C . 25956 1 16 . 1 1 5 5 SER CA C 13 58.347 0.054 . 1 . 10 . . 5 SER CA . 25956 1 17 . 1 1 5 5 SER CB C 13 63.781 0.041 . 1 . 11 . . 5 SER CB . 25956 1 18 . 1 1 5 5 SER N N 15 117.373 0.052 . 1 . 16 . . 5 SER N . 25956 1 19 . 1 1 6 6 ALA H H 1 8.407 0.008 . 1 . 20 . . 6 ALA H . 25956 1 20 . 1 1 6 6 ALA HA H 1 4.336 0.008 . 1 . 21 . . 6 ALA HA . 25956 1 21 . 1 1 6 6 ALA HB1 H 1 1.397 0.004 . 1 . 22 . . 6 ALA HB1 . 25956 1 22 . 1 1 6 6 ALA HB2 H 1 1.397 0.004 . 1 . 22 . . 6 ALA HB2 . 25956 1 23 . 1 1 6 6 ALA HB3 H 1 1.397 0.004 . 1 . 22 . . 6 ALA HB3 . 25956 1 24 . 1 1 6 6 ALA C C 13 177.946 . . 1 . 17 . . 6 ALA C . 25956 1 25 . 1 1 6 6 ALA CA C 13 52.673 0.011 . 1 . 18 . . 6 ALA CA . 25956 1 26 . 1 1 6 6 ALA CB C 13 19.179 0.008 . 1 . 19 . . 6 ALA CB . 25956 1 27 . 1 1 6 6 ALA N N 15 126.118 0.051 . 1 . 23 . . 6 ALA N . 25956 1 28 . 1 1 7 7 GLY H H 1 8.303 0.006 . 1 . 26 . . 7 GLY H . 25956 1 29 . 1 1 7 7 GLY HA2 H 1 3.930 0.002 . 2 . 27 . . 7 GLY HA2 . 25956 1 30 . 1 1 7 7 GLY HA3 H 1 3.931 0.002 . 2 . 28 . . 7 GLY HA3 . 25956 1 31 . 1 1 7 7 GLY C C 13 173.750 . . 1 . 24 . . 7 GLY C . 25956 1 32 . 1 1 7 7 GLY CA C 13 45.011 0.003 . 1 . 25 . . 7 GLY CA . 25956 1 33 . 1 1 7 7 GLY N N 15 108.066 0.057 . 1 . 29 . . 7 GLY N . 25956 1 34 . 1 1 8 8 GLU H H 1 8.177 0.008 . 1 . 33 . . 8 GLU H . 25956 1 35 . 1 1 8 8 GLU HA H 1 4.574 0.003 . 1 . 34 . . 8 GLU HA . 25956 1 36 . 1 1 8 8 GLU HB2 H 1 1.836 0.003 . 2 . 35 . . 8 GLU HB2 . 25956 1 37 . 1 1 8 8 GLU HB3 H 1 2.009 0.004 . 2 . 36 . . 8 GLU HB3 . 25956 1 38 . 1 1 8 8 GLU HG2 H 1 2.253 0.004 . 1 . 37 . . 8 GLU HG2 . 25956 1 39 . 1 1 8 8 GLU HG3 H 1 2.253 0.004 . 1 . 38 . . 8 GLU HG3 . 25956 1 40 . 1 1 8 8 GLU C C 13 174.771 . . 1 . 30 . . 8 GLU C . 25956 1 41 . 1 1 8 8 GLU CA C 13 54.350 0.198 . 1 . 31 . . 8 GLU CA . 25956 1 42 . 1 1 8 8 GLU CB C 13 29.740 0.181 . 1 . 32 . . 8 GLU CB . 25956 1 43 . 1 1 8 8 GLU N N 15 121.600 0.039 . 1 . 39 . . 8 GLU N . 25956 1 44 . 1 1 9 9 PRO HA H 1 4.384 0.006 . 1 . 45 . . 9 PRO HA . 25956 1 45 . 1 1 9 9 PRO HB2 H 1 2.001 0.018 . 2 . 46 . . 9 PRO HB2 . 25956 1 46 . 1 1 9 9 PRO HB3 H 1 2.257 0.012 . 2 . 47 . . 9 PRO HB3 . 25956 1 47 . 1 1 9 9 PRO HG2 H 1 1.873 0.003 . 1 . 50 . . 9 PRO HG2 . 25956 1 48 . 1 1 9 9 PRO HG3 H 1 1.873 0.003 . 1 . 51 . . 9 PRO HG3 . 25956 1 49 . 1 1 9 9 PRO HD2 H 1 3.669 0.019 . 2 . 48 . . 9 PRO HD2 . 25956 1 50 . 1 1 9 9 PRO HD3 H 1 3.778 0.008 . 2 . 49 . . 9 PRO HD3 . 25956 1 51 . 1 1 9 9 PRO C C 13 176.659 . . 1 . 40 . . 9 PRO C . 25956 1 52 . 1 1 9 9 PRO CA C 13 63.478 0.059 . 1 . 41 . . 9 PRO CA . 25956 1 53 . 1 1 9 9 PRO CB C 13 32.232 0.281 . 1 . 42 . . 9 PRO CB . 25956 1 54 . 1 1 9 9 PRO CG C 13 27.175 0.056 . 1 . 44 . . 9 PRO CG . 25956 1 55 . 1 1 9 9 PRO CD C 13 50.540 0.061 . 1 . 43 . . 9 PRO CD . 25956 1 56 . 1 1 10 10 HIS H H 1 8.403 0.007 . 1 . 55 . . 10 HIS H . 25956 1 57 . 1 1 10 10 HIS HA H 1 4.650 0.012 . 1 . 56 . . 10 HIS HA . 25956 1 58 . 1 1 10 10 HIS HB2 H 1 3.134 0.003 . 1 . 57 . . 10 HIS HB2 . 25956 1 59 . 1 1 10 10 HIS HB3 H 1 3.134 0.003 . 1 . 58 . . 10 HIS HB3 . 25956 1 60 . 1 1 10 10 HIS C C 13 175.063 . . 1 . 52 . . 10 HIS C . 25956 1 61 . 1 1 10 10 HIS CA C 13 56.043 0.162 . 1 . 53 . . 10 HIS CA . 25956 1 62 . 1 1 10 10 HIS CB C 13 30.491 . . 1 . 54 . . 10 HIS CB . 25956 1 63 . 1 1 10 10 HIS N N 15 119.126 0.035 . 1 . 59 . . 10 HIS N . 25956 1 64 . 1 1 11 11 GLU H H 1 8.391 0.01 . 1 . 63 . . 11 GLU H . 25956 1 65 . 1 1 11 11 GLU HA H 1 4.315 0.004 . 1 . 64 . . 11 GLU HA . 25956 1 66 . 1 1 11 11 GLU HB2 H 1 1.920 . . 2 . 65 . . 11 GLU HB2 . 25956 1 67 . 1 1 11 11 GLU HB3 H 1 2.026 0.005 . 2 . 66 . . 11 GLU HB3 . 25956 1 68 . 1 1 11 11 GLU HG2 H 1 2.203 0.005 . 2 . 67 . . 11 GLU HG2 . 25956 1 69 . 1 1 11 11 GLU HG3 H 1 2.353 0.004 . 2 . 68 . . 11 GLU HG3 . 25956 1 70 . 1 1 11 11 GLU C C 13 176.559 . . 1 . 60 . . 11 GLU C . 25956 1 71 . 1 1 11 11 GLU CA C 13 56.747 0.006 . 1 . 61 . . 11 GLU CA . 25956 1 72 . 1 1 11 11 GLU CB C 13 30.372 0.012 . 1 . 62 . . 11 GLU CB . 25956 1 73 . 1 1 11 11 GLU N N 15 122.757 0.059 . 1 . 69 . . 11 GLU N . 25956 1 74 . 1 1 12 12 THR H H 1 8.352 0.004 . 1 . 74 . . 12 THR H . 25956 1 75 . 1 1 12 12 THR HA H 1 4.290 0.004 . 1 . 75 . . 12 THR HA . 25956 1 76 . 1 1 12 12 THR HB H 1 4.134 0.004 . 1 . 76 . . 12 THR HB . 25956 1 77 . 1 1 12 12 THR HG1 H 1 4.767 0.016 . 1 . 77 . . 12 THR HG1 . 25956 1 78 . 1 1 12 12 THR HG21 H 1 1.202 0.003 . 1 . 78 . . 12 THR HG21 . 25956 1 79 . 1 1 12 12 THR HG22 H 1 1.202 0.003 . 1 . 78 . . 12 THR HG22 . 25956 1 80 . 1 1 12 12 THR HG23 H 1 1.202 0.003 . 1 . 78 . . 12 THR HG23 . 25956 1 81 . 1 1 12 12 THR C C 13 174.130 . . 1 . 70 . . 12 THR C . 25956 1 82 . 1 1 12 12 THR CA C 13 62.344 0.224 . 1 . 71 . . 12 THR CA . 25956 1 83 . 1 1 12 12 THR CB C 13 69.722 0.256 . 1 . 72 . . 12 THR CB . 25956 1 84 . 1 1 12 12 THR CG2 C 13 22.399 . . 1 . 73 . . 12 THR CG2 . 25956 1 85 . 1 1 12 12 THR N N 15 116.633 0.045 . 1 . 79 . . 12 THR N . 25956 1 86 . 1 1 13 13 ASP H H 1 8.593 0.005 . 1 . 83 . . 13 ASP H . 25956 1 87 . 1 1 13 13 ASP HA H 1 4.696 0.006 . 1 . 84 . . 13 ASP HA . 25956 1 88 . 1 1 13 13 ASP HB2 H 1 2.767 0.008 . 2 . 85 . . 13 ASP HB2 . 25956 1 89 . 1 1 13 13 ASP HB3 H 1 2.862 0.006 . 2 . 86 . . 13 ASP HB3 . 25956 1 90 . 1 1 13 13 ASP C C 13 177.399 . . 1 . 80 . . 13 ASP C . 25956 1 91 . 1 1 13 13 ASP CA C 13 54.346 0.013 . 1 . 81 . . 13 ASP CA . 25956 1 92 . 1 1 13 13 ASP CB C 13 41.299 0.045 . 1 . 82 . . 13 ASP CB . 25956 1 93 . 1 1 13 13 ASP N N 15 124.189 0.052 . 1 . 87 . . 13 ASP N . 25956 1 94 . 1 1 14 14 CYS HA H 1 4.892 0.007 . 1 . 90 . . 14 CYS HA . 25956 1 95 . 1 1 14 14 CYS HB2 H 1 3.179 0.006 . 2 . 91 . . 14 CYS HB2 . 25956 1 96 . 1 1 14 14 CYS HB3 H 1 3.204 0.013 . 2 . 92 . . 14 CYS HB3 . 25956 1 97 . 1 1 14 14 CYS CA C 13 55.590 0.016 . 1 . 88 . . 14 CYS CA . 25956 1 98 . 1 1 14 14 CYS CB C 13 37.462 0.068 . 1 . 89 . . 14 CYS CB . 25956 1 99 . 1 1 15 15 SER H H 1 8.514 0.005 . 1 . 96 . . 15 SER H . 25956 1 100 . 1 1 15 15 SER HA H 1 4.337 0.03 . 1 . 97 . . 15 SER HA . 25956 1 101 . 1 1 15 15 SER HB2 H 1 3.950 . . 1 . 98 . . 15 SER HB2 . 25956 1 102 . 1 1 15 15 SER HB3 H 1 3.950 . . 1 . 99 . . 15 SER HB3 . 25956 1 103 . 1 1 15 15 SER C C 13 175.923 . . 1 . 93 . . 15 SER C . 25956 1 104 . 1 1 15 15 SER CA C 13 62.674 0.14 . 1 . 94 . . 15 SER CA . 25956 1 105 . 1 1 15 15 SER CB C 13 63.381 . . 1 . 95 . . 15 SER CB . 25956 1 106 . 1 1 15 15 SER N N 15 117.534 0.029 . 1 . 100 . . 15 SER N . 25956 1 107 . 1 1 16 16 GLU H H 1 7.951 0.017 . 1 . 104 . . 16 GLU H . 25956 1 108 . 1 1 16 16 GLU HA H 1 4.075 0.005 . 1 . 105 . . 16 GLU HA . 25956 1 109 . 1 1 16 16 GLU HB2 H 1 2.015 0.004 . 1 . 106 . . 16 GLU HB2 . 25956 1 110 . 1 1 16 16 GLU HB3 H 1 2.027 . . 1 . 107 . . 16 GLU HB3 . 25956 1 111 . 1 1 16 16 GLU HG2 H 1 2.268 0.006 . 1 . 108 . . 16 GLU HG2 . 25956 1 112 . 1 1 16 16 GLU HG3 H 1 2.268 0.004 . 1 . 109 . . 16 GLU HG3 . 25956 1 113 . 1 1 16 16 GLU C C 13 178.722 . . 1 . 101 . . 16 GLU C . 25956 1 114 . 1 1 16 16 GLU CA C 13 59.481 0.006 . 1 . 102 . . 16 GLU CA . 25956 1 115 . 1 1 16 16 GLU CB C 13 29.455 0.018 . 1 . 103 . . 16 GLU CB . 25956 1 116 . 1 1 16 16 GLU N N 15 121.618 0.056 . 1 . 110 . . 16 GLU N . 25956 1 117 . 1 1 17 17 ILE H H 1 7.759 0.013 . 1 . 114 . . 17 ILE H . 25956 1 118 . 1 1 17 17 ILE HA H 1 3.861 0.009 . 1 . 115 . . 17 ILE HA . 25956 1 119 . 1 1 17 17 ILE HB H 1 2.030 0.006 . 1 . 116 . . 17 ILE HB . 25956 1 120 . 1 1 17 17 ILE HG12 H 1 1.267 0.002 . 2 . 118 . . 17 ILE HG12 . 25956 1 121 . 1 1 17 17 ILE HG13 H 1 1.632 0.004 . 2 . 119 . . 17 ILE HG13 . 25956 1 122 . 1 1 17 17 ILE HG21 H 1 0.986 0.011 . 1 . 120 . . 17 ILE HG21 . 25956 1 123 . 1 1 17 17 ILE HG22 H 1 0.986 0.011 . 1 . 120 . . 17 ILE HG22 . 25956 1 124 . 1 1 17 17 ILE HG23 H 1 0.986 0.011 . 1 . 120 . . 17 ILE HG23 . 25956 1 125 . 1 1 17 17 ILE HD11 H 1 0.868 0.005 . 1 . 117 . . 17 ILE HD11 . 25956 1 126 . 1 1 17 17 ILE HD12 H 1 0.868 0.005 . 1 . 117 . . 17 ILE HD12 . 25956 1 127 . 1 1 17 17 ILE HD13 H 1 0.868 0.005 . 1 . 117 . . 17 ILE HD13 . 25956 1 128 . 1 1 17 17 ILE C C 13 178.332 . . 1 . 111 . . 17 ILE C . 25956 1 129 . 1 1 17 17 ILE CA C 13 63.936 0.003 . 1 . 112 . . 17 ILE CA . 25956 1 130 . 1 1 17 17 ILE CB C 13 37.595 . . 1 . 113 . . 17 ILE CB . 25956 1 131 . 1 1 17 17 ILE N N 15 119.671 0.035 . 1 . 121 . . 17 ILE N . 25956 1 132 . 1 1 18 18 LEU H H 1 8.176 0.015 . 1 . 125 . . 18 LEU H . 25956 1 133 . 1 1 18 18 LEU HA H 1 4.053 0.008 . 1 . 126 . . 18 LEU HA . 25956 1 134 . 1 1 18 18 LEU HB2 H 1 1.879 0.005 . 1 . 127 . . 18 LEU HB2 . 25956 1 135 . 1 1 18 18 LEU HB3 H 1 1.879 0.005 . 1 . 128 . . 18 LEU HB3 . 25956 1 136 . 1 1 18 18 LEU HG H 1 1.291 0.005 . 1 . 131 . . 18 LEU HG . 25956 1 137 . 1 1 18 18 LEU HD11 H 1 0.622 0.005 . 1 . 129 . . 18 LEU HD11 . 25956 1 138 . 1 1 18 18 LEU HD12 H 1 0.622 0.005 . 1 . 129 . . 18 LEU HD12 . 25956 1 139 . 1 1 18 18 LEU HD13 H 1 0.622 0.005 . 1 . 129 . . 18 LEU HD13 . 25956 1 140 . 1 1 18 18 LEU HD21 H 1 0.622 0.005 . 1 . 130 . . 18 LEU HD21 . 25956 1 141 . 1 1 18 18 LEU HD22 H 1 0.622 0.005 . 1 . 130 . . 18 LEU HD22 . 25956 1 142 . 1 1 18 18 LEU HD23 H 1 0.622 0.005 . 1 . 130 . . 18 LEU HD23 . 25956 1 143 . 1 1 18 18 LEU C C 13 179.294 . . 1 . 122 . . 18 LEU C . 25956 1 144 . 1 1 18 18 LEU CA C 13 58.024 . . 1 . 123 . . 18 LEU CA . 25956 1 145 . 1 1 18 18 LEU CB C 13 40.286 . . 1 . 124 . . 18 LEU CB . 25956 1 146 . 1 1 18 18 LEU N N 15 119.303 0.082 . 1 . 132 . . 18 LEU N . 25956 1 147 . 1 1 19 19 ASP H H 1 8.116 0.014 . 1 . 136 . . 19 ASP H . 25956 1 148 . 1 1 19 19 ASP HA H 1 4.463 0.005 . 1 . 137 . . 19 ASP HA . 25956 1 149 . 1 1 19 19 ASP HB2 H 1 2.680 0.006 . 2 . 138 . . 19 ASP HB2 . 25956 1 150 . 1 1 19 19 ASP HB3 H 1 2.837 0.005 . 2 . 139 . . 19 ASP HB3 . 25956 1 151 . 1 1 19 19 ASP C C 13 178.974 . . 1 . 133 . . 19 ASP C . 25956 1 152 . 1 1 19 19 ASP CA C 13 57.690 . . 1 . 134 . . 19 ASP CA . 25956 1 153 . 1 1 19 19 ASP CB C 13 40.290 . . 1 . 135 . . 19 ASP CB . 25956 1 154 . 1 1 19 19 ASP N N 15 121.167 0.111 . 1 . 140 . . 19 ASP N . 25956 1 155 . 1 1 20 20 HIS H H 1 8.218 0.01 . 1 . 144 . . 20 HIS H . 25956 1 156 . 1 1 20 20 HIS HA H 1 4.643 0.004 . 1 . 145 . . 20 HIS HA . 25956 1 157 . 1 1 20 20 HIS HB2 H 1 3.256 0.004 . 2 . 146 . . 20 HIS HB2 . 25956 1 158 . 1 1 20 20 HIS HB3 H 1 3.446 0.004 . 2 . 147 . . 20 HIS HB3 . 25956 1 159 . 1 1 20 20 HIS HD2 H 1 7.123 0.001 . 1 . 148 . . 20 HIS HD2 . 25956 1 160 . 1 1 20 20 HIS HE1 H 1 8.226 0.002 . 1 . 149 . . 20 HIS HE1 . 25956 1 161 . 1 1 20 20 HIS C C 13 178.292 . . 1 . 141 . . 20 HIS C . 25956 1 162 . 1 1 20 20 HIS CA C 13 58.109 0.001 . 1 . 142 . . 20 HIS CA . 25956 1 163 . 1 1 20 20 HIS CB C 13 29.380 . . 1 . 143 . . 20 HIS CB . 25956 1 164 . 1 1 20 20 HIS N N 15 119.098 0.054 . 1 . 150 . . 20 HIS N . 25956 1 165 . 1 1 21 21 LEU H H 1 8.495 0.016 . 1 . 154 . . 21 LEU H . 25956 1 166 . 1 1 21 21 LEU HA H 1 4.057 0.005 . 1 . 155 . . 21 LEU HA . 25956 1 167 . 1 1 21 21 LEU HB2 H 1 1.615 0.003 . 2 . 156 . . 21 LEU HB2 . 25956 1 168 . 1 1 21 21 LEU HB3 H 1 1.618 0.001 . 2 . 157 . . 21 LEU HB3 . 25956 1 169 . 1 1 21 21 LEU HG H 1 1.540 0.012 . 1 . 160 . . 21 LEU HG . 25956 1 170 . 1 1 21 21 LEU HD11 H 1 0.726 0.008 . 2 . 158 . . 21 LEU HD11 . 25956 1 171 . 1 1 21 21 LEU HD12 H 1 0.726 0.008 . 2 . 158 . . 21 LEU HD12 . 25956 1 172 . 1 1 21 21 LEU HD13 H 1 0.726 0.008 . 2 . 158 . . 21 LEU HD13 . 25956 1 173 . 1 1 21 21 LEU HD21 H 1 0.821 0.028 . 2 . 159 . . 21 LEU HD21 . 25956 1 174 . 1 1 21 21 LEU HD22 H 1 0.821 0.028 . 2 . 159 . . 21 LEU HD22 . 25956 1 175 . 1 1 21 21 LEU HD23 H 1 0.821 0.028 . 2 . 159 . . 21 LEU HD23 . 25956 1 176 . 1 1 21 21 LEU C C 13 177.281 . . 1 . 151 . . 21 LEU C . 25956 1 177 . 1 1 21 21 LEU CA C 13 57.986 0.027 . 1 . 152 . . 21 LEU CA . 25956 1 178 . 1 1 21 21 LEU CB C 13 41.307 . . 1 . 153 . . 21 LEU CB . 25956 1 179 . 1 1 21 21 LEU N N 15 121.136 0.043 . 1 . 161 . . 21 LEU N . 25956 1 180 . 1 1 22 22 TYR H H 1 8.501 0.006 . 1 . 165 . . 22 TYR H . 25956 1 181 . 1 1 22 22 TYR HA H 1 3.627 0.006 . 1 . 166 . . 22 TYR HA . 25956 1 182 . 1 1 22 22 TYR HB2 H 1 3.007 0.007 . 2 . 167 . . 22 TYR HB2 . 25956 1 183 . 1 1 22 22 TYR HB3 H 1 3.323 0.004 . 2 . 168 . . 22 TYR HB3 . 25956 1 184 . 1 1 22 22 TYR HD1 H 1 6.957 0.004 . 1 . 169 . . 22 TYR HD1 . 25956 1 185 . 1 1 22 22 TYR HD2 H 1 6.957 0.004 . 1 . 170 . . 22 TYR HD2 . 25956 1 186 . 1 1 22 22 TYR HE1 H 1 6.788 0.009 . 1 . 171 . . 22 TYR HE1 . 25956 1 187 . 1 1 22 22 TYR HE2 H 1 6.788 0.009 . 1 . 172 . . 22 TYR HE2 . 25956 1 188 . 1 1 22 22 TYR C C 13 177.020 . . 1 . 162 . . 22 TYR C . 25956 1 189 . 1 1 22 22 TYR CA C 13 63.204 . . 1 . 163 . . 22 TYR CA . 25956 1 190 . 1 1 22 22 TYR CB C 13 38.822 0.097 . 1 . 164 . . 22 TYR CB . 25956 1 191 . 1 1 22 22 TYR N N 15 119.994 0.058 . 1 . 173 . . 22 TYR N . 25956 1 192 . 1 1 23 23 GLU H H 1 8.070 0.008 . 1 . 177 . . 23 GLU H . 25956 1 193 . 1 1 23 23 GLU HA H 1 4.076 0.005 . 1 . 178 . . 23 GLU HA . 25956 1 194 . 1 1 23 23 GLU HB2 H 1 2.176 0.005 . 2 . 179 . . 23 GLU HB2 . 25956 1 195 . 1 1 23 23 GLU HB3 H 1 2.252 0.006 . 2 . 180 . . 23 GLU HB3 . 25956 1 196 . 1 1 23 23 GLU HG2 H 1 2.403 0.005 . 2 . 181 . . 23 GLU HG2 . 25956 1 197 . 1 1 23 23 GLU HG3 H 1 2.502 0.004 . 2 . 182 . . 23 GLU HG3 . 25956 1 198 . 1 1 23 23 GLU C C 13 178.233 . . 1 . 174 . . 23 GLU C . 25956 1 199 . 1 1 23 23 GLU CA C 13 59.387 0.014 . 1 . 175 . . 23 GLU CA . 25956 1 200 . 1 1 23 23 GLU CB C 13 29.705 0.031 . 1 . 176 . . 23 GLU CB . 25956 1 201 . 1 1 23 23 GLU N N 15 117.126 0.047 . 1 . 183 . . 23 GLU N . 25956 1 202 . 1 1 24 24 PHE H H 1 8.008 0.01 . 1 . 187 . . 24 PHE H . 25956 1 203 . 1 1 24 24 PHE HA H 1 4.226 0.006 . 1 . 188 . . 24 PHE HA . 25956 1 204 . 1 1 24 24 PHE HB2 H 1 3.040 0.005 . 2 . 189 . . 24 PHE HB2 . 25956 1 205 . 1 1 24 24 PHE HB3 H 1 3.120 0.027 . 2 . 190 . . 24 PHE HB3 . 25956 1 206 . 1 1 24 24 PHE HD1 H 1 6.964 0.007 . 1 . 191 . . 24 PHE HD1 . 25956 1 207 . 1 1 24 24 PHE HD2 H 1 6.964 0.007 . 1 . 192 . . 24 PHE HD2 . 25956 1 208 . 1 1 24 24 PHE HE1 H 1 7.133 0.007 . 1 . 193 . . 24 PHE HE1 . 25956 1 209 . 1 1 24 24 PHE HE2 H 1 7.133 0.007 . 1 . 194 . . 24 PHE HE2 . 25956 1 210 . 1 1 24 24 PHE HZ H 1 7.043 0.024 . 1 . 195 . . 24 PHE HZ . 25956 1 211 . 1 1 24 24 PHE C C 13 177.317 . . 1 . 184 . . 24 PHE C . 25956 1 212 . 1 1 24 24 PHE CA C 13 60.585 0.104 . 1 . 185 . . 24 PHE CA . 25956 1 213 . 1 1 24 24 PHE CB C 13 39.356 . . 1 . 186 . . 24 PHE CB . 25956 1 214 . 1 1 24 24 PHE N N 15 119.263 0.058 . 1 . 196 . . 24 PHE N . 25956 1 215 . 1 1 25 25 LEU H H 1 8.107 0.01 . 1 . 200 . . 25 LEU H . 25956 1 216 . 1 1 25 25 LEU HA H 1 3.766 0.009 . 1 . 201 . . 25 LEU HA . 25956 1 217 . 1 1 25 25 LEU HB2 H 1 1.977 0.001 . 1 . 202 . . 25 LEU HB2 . 25956 1 218 . 1 1 25 25 LEU HB3 H 1 1.977 0.001 . 1 . 203 . . 25 LEU HB3 . 25956 1 219 . 1 1 25 25 LEU HG H 1 1.728 0.01 . 1 . 206 . . 25 LEU HG . 25956 1 220 . 1 1 25 25 LEU HD11 H 1 0.717 0.008 . 1 . 204 . . 25 LEU HD11 . 25956 1 221 . 1 1 25 25 LEU HD12 H 1 0.717 0.008 . 1 . 204 . . 25 LEU HD12 . 25956 1 222 . 1 1 25 25 LEU HD13 H 1 0.717 0.008 . 1 . 204 . . 25 LEU HD13 . 25956 1 223 . 1 1 25 25 LEU HD21 H 1 0.758 0.007 . 1 . 205 . . 25 LEU HD21 . 25956 1 224 . 1 1 25 25 LEU HD22 H 1 0.758 0.007 . 1 . 205 . . 25 LEU HD22 . 25956 1 225 . 1 1 25 25 LEU HD23 H 1 0.758 0.007 . 1 . 205 . . 25 LEU HD23 . 25956 1 226 . 1 1 25 25 LEU C C 13 179.297 . . 1 . 197 . . 25 LEU C . 25956 1 227 . 1 1 25 25 LEU CA C 13 56.712 0.081 . 1 . 198 . . 25 LEU CA . 25956 1 228 . 1 1 25 25 LEU CB C 13 41.676 . . 1 . 199 . . 25 LEU CB . 25956 1 229 . 1 1 25 25 LEU N N 15 117.129 0.081 . 1 . 207 . . 25 LEU N . 25956 1 230 . 1 1 26 26 ASP H H 1 8.659 0.007 . 1 . 211 . . 26 ASP H . 25956 1 231 . 1 1 26 26 ASP HA H 1 4.165 0.008 . 1 . 212 . . 26 ASP HA . 25956 1 232 . 1 1 26 26 ASP HB2 H 1 2.401 0.005 . 2 . 213 . . 26 ASP HB2 . 25956 1 233 . 1 1 26 26 ASP HB3 H 1 2.548 0.003 . 2 . 214 . . 26 ASP HB3 . 25956 1 234 . 1 1 26 26 ASP C C 13 176.850 . . 1 . 208 . . 26 ASP C . 25956 1 235 . 1 1 26 26 ASP CA C 13 56.582 . . 1 . 209 . . 26 ASP CA . 25956 1 236 . 1 1 26 26 ASP CB C 13 42.592 0.035 . 1 . 210 . . 26 ASP CB . 25956 1 237 . 1 1 26 26 ASP N N 15 121.144 0.158 . 1 . 215 . . 26 ASP N . 25956 1 238 . 1 1 27 27 LYS H H 1 7.529 0.005 . 1 . 219 . . 27 LYS H . 25956 1 239 . 1 1 27 27 LYS HA H 1 4.232 0.006 . 1 . 220 . . 27 LYS HA . 25956 1 240 . 1 1 27 27 LYS HB2 H 1 1.708 0.003 . 2 . 221 . . 27 LYS HB2 . 25956 1 241 . 1 1 27 27 LYS HB3 H 1 1.890 0.002 . 2 . 222 . . 27 LYS HB3 . 25956 1 242 . 1 1 27 27 LYS HG2 H 1 1.438 . . 2 . 227 . . 27 LYS HG2 . 25956 1 243 . 1 1 27 27 LYS HG3 H 1 1.445 0.004 . 2 . 228 . . 27 LYS HG3 . 25956 1 244 . 1 1 27 27 LYS HD2 H 1 1.560 0.005 . 1 . 223 . . 27 LYS HD2 . 25956 1 245 . 1 1 27 27 LYS HD3 H 1 1.560 0.005 . 1 . 224 . . 27 LYS HD3 . 25956 1 246 . 1 1 27 27 LYS HE2 H 1 2.995 0.005 . 1 . 225 . . 27 LYS HE2 . 25956 1 247 . 1 1 27 27 LYS HE3 H 1 2.995 0.005 . 1 . 226 . . 27 LYS HE3 . 25956 1 248 . 1 1 27 27 LYS C C 13 175.840 . . 1 . 216 . . 27 LYS C . 25956 1 249 . 1 1 27 27 LYS CA C 13 55.941 0.08 . 1 . 217 . . 27 LYS CA . 25956 1 250 . 1 1 27 27 LYS CB C 13 32.946 0.034 . 1 . 218 . . 27 LYS CB . 25956 1 251 . 1 1 27 27 LYS N N 15 114.785 0.053 . 1 . 229 . . 27 LYS N . 25956 1 252 . 1 1 28 28 GLU H H 1 7.873 0.008 . 1 . 233 . . 28 GLU H . 25956 1 253 . 1 1 28 28 GLU HA H 1 3.852 0.005 . 1 . 234 . . 28 GLU HA . 25956 1 254 . 1 1 28 28 GLU HB2 H 1 1.958 0.003 . 1 . 235 . . 28 GLU HB2 . 25956 1 255 . 1 1 28 28 GLU HB3 H 1 1.958 0.003 . 1 . 236 . . 28 GLU HB3 . 25956 1 256 . 1 1 28 28 GLU HG2 H 1 2.100 0.001 . 1 . 237 . . 28 GLU HG2 . 25956 1 257 . 1 1 28 28 GLU HG3 H 1 2.100 0.001 . 1 . 238 . . 28 GLU HG3 . 25956 1 258 . 1 1 28 28 GLU C C 13 175.811 . . 1 . 230 . . 28 GLU C . 25956 1 259 . 1 1 28 28 GLU CA C 13 57.303 0.001 . 1 . 231 . . 28 GLU CA . 25956 1 260 . 1 1 28 28 GLU CB C 13 28.262 . . 1 . 232 . . 28 GLU CB . 25956 1 261 . 1 1 28 28 GLU N N 15 117.338 0.068 . 1 . 239 . . 28 GLU N . 25956 1 262 . 1 1 29 29 MET H H 1 8.083 0.009 . 1 . 240 . . 29 MET H . 25956 1 263 . 1 1 29 29 MET HA H 1 4.226 0.001 . 1 . 241 . . 29 MET HA . 25956 1 264 . 1 1 29 29 MET N N 15 117.311 0.088 . 1 . 242 . . 29 MET N . 25956 1 265 . 1 1 30 30 PRO HA H 1 4.392 0.013 . 1 . 245 . . 30 PRO HA . 25956 1 266 . 1 1 30 30 PRO HB2 H 1 2.014 0.008 . 2 . 246 . . 30 PRO HB2 . 25956 1 267 . 1 1 30 30 PRO HB3 H 1 2.283 0.006 . 2 . 247 . . 30 PRO HB3 . 25956 1 268 . 1 1 30 30 PRO HG2 H 1 1.896 0.002 . 2 . 250 . . 30 PRO HG2 . 25956 1 269 . 1 1 30 30 PRO HG3 H 1 2.014 0.008 . 2 . 251 . . 30 PRO HG3 . 25956 1 270 . 1 1 30 30 PRO HD2 H 1 3.622 0.017 . 2 . 248 . . 30 PRO HD2 . 25956 1 271 . 1 1 30 30 PRO HD3 H 1 3.793 0.002 . 2 . 249 . . 30 PRO HD3 . 25956 1 272 . 1 1 30 30 PRO CA C 13 55.860 . . 1 . 243 . . 30 PRO CA . 25956 1 273 . 1 1 30 30 PRO CB C 13 29.501 . . 1 . 244 . . 30 PRO CB . 25956 1 274 . 1 1 31 31 ASP H H 1 8.448 0.024 . 1 . 255 . . 31 ASP H . 25956 1 275 . 1 1 31 31 ASP HA H 1 4.533 0.005 . 1 . 256 . . 31 ASP HA . 25956 1 276 . 1 1 31 31 ASP HB2 H 1 2.703 0.003 . 2 . 257 . . 31 ASP HB2 . 25956 1 277 . 1 1 31 31 ASP HB3 H 1 2.732 0.02 . 2 . 258 . . 31 ASP HB3 . 25956 1 278 . 1 1 31 31 ASP C C 13 176.648 . . 1 . 252 . . 31 ASP C . 25956 1 279 . 1 1 31 31 ASP CA C 13 56.011 . . 1 . 253 . . 31 ASP CA . 25956 1 280 . 1 1 31 31 ASP CB C 13 40.774 . . 1 . 254 . . 31 ASP CB . 25956 1 281 . 1 1 31 31 ASP N N 15 120.684 0.063 . 1 . 259 . . 31 ASP N . 25956 1 282 . 1 1 32 32 SER H H 1 8.306 0.014 . 1 . 263 . . 32 SER H . 25956 1 283 . 1 1 32 32 SER HA H 1 4.315 0.003 . 1 . 264 . . 32 SER HA . 25956 1 284 . 1 1 32 32 SER HB2 H 1 3.908 0.037 . 2 . 265 . . 32 SER HB2 . 25956 1 285 . 1 1 32 32 SER HB3 H 1 3.957 0.034 . 2 . 266 . . 32 SER HB3 . 25956 1 286 . 1 1 32 32 SER HG H 1 4.783 . . 1 . 267 . . 32 SER HG . 25956 1 287 . 1 1 32 32 SER C C 13 175.225 . . 1 . 260 . . 32 SER C . 25956 1 288 . 1 1 32 32 SER CA C 13 59.849 0.024 . 1 . 261 . . 32 SER CA . 25956 1 289 . 1 1 32 32 SER CB C 13 63.333 0.011 . 1 . 262 . . 32 SER CB . 25956 1 290 . 1 1 32 32 SER N N 15 113.889 0.058 . 1 . 268 . . 32 SER N . 25956 1 291 . 1 1 33 33 ASP H H 1 7.990 0.011 . 1 . 272 . . 33 ASP H . 25956 1 292 . 1 1 33 33 ASP HA H 1 4.711 . . 1 . 273 . . 33 ASP HA . 25956 1 293 . 1 1 33 33 ASP HB2 H 1 2.744 0.009 . 2 . 274 . . 33 ASP HB2 . 25956 1 294 . 1 1 33 33 ASP HB3 H 1 2.851 0.012 . 2 . 275 . . 33 ASP HB3 . 25956 1 295 . 1 1 33 33 ASP C C 13 176.673 . . 1 . 269 . . 33 ASP C . 25956 1 296 . 1 1 33 33 ASP CA C 13 54.898 . . 1 . 270 . . 33 ASP CA . 25956 1 297 . 1 1 33 33 ASP CB C 13 41.804 . . 1 . 271 . . 33 ASP CB . 25956 1 298 . 1 1 33 33 ASP N N 15 121.365 0.052 . 1 . 276 . . 33 ASP N . 25956 1 299 . 1 1 34 34 ALA H H 1 8.174 0.013 . 1 . 280 . . 34 ALA H . 25956 1 300 . 1 1 34 34 ALA HA H 1 4.164 0.005 . 1 . 281 . . 34 ALA HA . 25956 1 301 . 1 1 34 34 ALA HB1 H 1 1.569 0.008 . 1 . 282 . . 34 ALA HB1 . 25956 1 302 . 1 1 34 34 ALA HB2 H 1 1.569 0.008 . 1 . 282 . . 34 ALA HB2 . 25956 1 303 . 1 1 34 34 ALA HB3 H 1 1.569 0.008 . 1 . 282 . . 34 ALA HB3 . 25956 1 304 . 1 1 34 34 ALA C C 13 178.982 . . 1 . 277 . . 34 ALA C . 25956 1 305 . 1 1 34 34 ALA CA C 13 54.897 0.147 . 1 . 278 . . 34 ALA CA . 25956 1 306 . 1 1 34 34 ALA CB C 13 18.836 0.005 . 1 . 279 . . 34 ALA CB . 25956 1 307 . 1 1 34 34 ALA N N 15 124.060 0.035 . 1 . 283 . . 34 ALA N . 25956 1 308 . 1 1 35 35 VAL H H 1 7.904 0.003 . 1 . 287 . . 35 VAL H . 25956 1 309 . 1 1 35 35 VAL HA H 1 3.923 0.004 . 1 . 288 . . 35 VAL HA . 25956 1 310 . 1 1 35 35 VAL HB H 1 2.104 0.004 . 1 . 289 . . 35 VAL HB . 25956 1 311 . 1 1 35 35 VAL HG11 H 1 0.900 0.005 . 2 . 290 . . 35 VAL HG11 . 25956 1 312 . 1 1 35 35 VAL HG12 H 1 0.900 0.005 . 2 . 290 . . 35 VAL HG12 . 25956 1 313 . 1 1 35 35 VAL HG13 H 1 0.900 0.005 . 2 . 290 . . 35 VAL HG13 . 25956 1 314 . 1 1 35 35 VAL HG21 H 1 1.006 0.003 . 2 . 291 . . 35 VAL HG21 . 25956 1 315 . 1 1 35 35 VAL HG22 H 1 1.006 0.003 . 2 . 291 . . 35 VAL HG22 . 25956 1 316 . 1 1 35 35 VAL HG23 H 1 1.006 0.003 . 2 . 291 . . 35 VAL HG23 . 25956 1 317 . 1 1 35 35 VAL C C 13 177.324 . . 1 . 284 . . 35 VAL C . 25956 1 318 . 1 1 35 35 VAL CA C 13 64.138 0.24 . 1 . 285 . . 35 VAL CA . 25956 1 319 . 1 1 35 35 VAL CB C 13 32.015 0.217 . 1 . 286 . . 35 VAL CB . 25956 1 320 . 1 1 35 35 VAL N N 15 117.203 0.057 . 1 . 292 . . 35 VAL N . 25956 1 321 . 1 1 36 36 LYS H H 1 7.812 0.005 . 1 . 298 . . 36 LYS H . 25956 1 322 . 1 1 36 36 LYS HA H 1 4.131 0.003 . 1 . 299 . . 36 LYS HA . 25956 1 323 . 1 1 36 36 LYS HB2 H 1 1.744 0.007 . 2 . 300 . . 36 LYS HB2 . 25956 1 324 . 1 1 36 36 LYS HB3 H 1 1.745 0.007 . 2 . 301 . . 36 LYS HB3 . 25956 1 325 . 1 1 36 36 LYS HG2 H 1 1.284 0.004 . 2 . 306 . . 36 LYS HG2 . 25956 1 326 . 1 1 36 36 LYS HG3 H 1 1.388 0.01 . 2 . 307 . . 36 LYS HG3 . 25956 1 327 . 1 1 36 36 LYS HD2 H 1 1.625 0.003 . 2 . 302 . . 36 LYS HD2 . 25956 1 328 . 1 1 36 36 LYS HD3 H 1 1.628 0.006 . 2 . 303 . . 36 LYS HD3 . 25956 1 329 . 1 1 36 36 LYS HE2 H 1 2.913 0.008 . 2 . 304 . . 36 LYS HE2 . 25956 1 330 . 1 1 36 36 LYS HE3 H 1 2.914 0.007 . 2 . 305 . . 36 LYS HE3 . 25956 1 331 . 1 1 36 36 LYS C C 13 177.849 . . 1 . 293 . . 36 LYS C . 25956 1 332 . 1 1 36 36 LYS CA C 13 57.798 0.232 . 1 . 294 . . 36 LYS CA . 25956 1 333 . 1 1 36 36 LYS CB C 13 32.552 0.21 . 1 . 295 . . 36 LYS CB . 25956 1 334 . 1 1 36 36 LYS CG C 13 25.489 0.121 . 1 . 297 . . 36 LYS CG . 25956 1 335 . 1 1 36 36 LYS CD C 13 29.635 . . 1 . 296 . . 36 LYS CD . 25956 1 336 . 1 1 36 36 LYS N N 15 121.352 0.071 . 1 . 308 . . 36 LYS N . 25956 1 337 . 1 1 37 37 PHE H H 1 8.007 0.01 . 1 . 312 . . 37 PHE H . 25956 1 338 . 1 1 37 37 PHE HA H 1 4.165 0.004 . 1 . 313 . . 37 PHE HA . 25956 1 339 . 1 1 37 37 PHE HB2 H 1 2.783 0.029 . 2 . 314 . . 37 PHE HB2 . 25956 1 340 . 1 1 37 37 PHE HB3 H 1 2.837 0.014 . 2 . 315 . . 37 PHE HB3 . 25956 1 341 . 1 1 37 37 PHE HD1 H 1 6.902 0.015 . 1 . 316 . . 37 PHE HD1 . 25956 1 342 . 1 1 37 37 PHE HD2 H 1 6.902 0.015 . 1 . 317 . . 37 PHE HD2 . 25956 1 343 . 1 1 37 37 PHE HE1 H 1 7.006 0.003 . 1 . 318 . . 37 PHE HE1 . 25956 1 344 . 1 1 37 37 PHE HE2 H 1 7.006 0.003 . 1 . 319 . . 37 PHE HE2 . 25956 1 345 . 1 1 37 37 PHE HZ H 1 7.006 0.003 . 1 . 320 . . 37 PHE HZ . 25956 1 346 . 1 1 37 37 PHE C C 13 176.599 . . 1 . 309 . . 37 PHE C . 25956 1 347 . 1 1 37 37 PHE CA C 13 59.705 . . 1 . 310 . . 37 PHE CA . 25956 1 348 . 1 1 37 37 PHE CB C 13 41.296 . . 1 . 311 . . 37 PHE CB . 25956 1 349 . 1 1 37 37 PHE N N 15 119.267 0.038 . 1 . 321 . . 37 PHE N . 25956 1 350 . 1 1 38 38 GLU H H 1 8.255 0.018 . 1 . 325 . . 38 GLU H . 25956 1 351 . 1 1 38 38 GLU HA H 1 3.868 0.003 . 1 . 326 . . 38 GLU HA . 25956 1 352 . 1 1 38 38 GLU HB2 H 1 1.995 0.004 . 2 . 327 . . 38 GLU HB2 . 25956 1 353 . 1 1 38 38 GLU HB3 H 1 1.996 0.004 . 2 . 328 . . 38 GLU HB3 . 25956 1 354 . 1 1 38 38 GLU HG2 H 1 2.112 0.006 . 2 . 329 . . 38 GLU HG2 . 25956 1 355 . 1 1 38 38 GLU HG3 H 1 2.235 0.003 . 2 . 330 . . 38 GLU HG3 . 25956 1 356 . 1 1 38 38 GLU C C 13 175.790 . . 1 . 322 . . 38 GLU C . 25956 1 357 . 1 1 38 38 GLU CA C 13 58.915 0.126 . 1 . 323 . . 38 GLU CA . 25956 1 358 . 1 1 38 38 GLU CB C 13 29.532 . . 1 . 324 . . 38 GLU CB . 25956 1 359 . 1 1 38 38 GLU N N 15 120.097 0.05 . 1 . 331 . . 38 GLU N . 25956 1 360 . 1 1 39 39 HIS HA H 1 4.428 0.004 . 1 . 332 . . 39 HIS HA . 25956 1 361 . 1 1 39 39 HIS HB2 H 1 2.969 0.001 . 1 . 333 . . 39 HIS HB2 . 25956 1 362 . 1 1 39 39 HIS HB3 H 1 2.969 0.001 . 1 . 334 . . 39 HIS HB3 . 25956 1 363 . 1 1 39 39 HIS HD2 H 1 6.733 0.002 . 1 . 335 . . 39 HIS HD2 . 25956 1 364 . 1 1 39 39 HIS HE1 H 1 7.837 . . 1 . 336 . . 39 HIS HE1 . 25956 1 365 . 1 1 40 40 HIS HA H 1 4.430 0.002 . 1 . 337 . . 40 HIS HA . 25956 1 366 . 1 1 40 40 HIS HB2 H 1 2.762 0.002 . 2 . 338 . . 40 HIS HB2 . 25956 1 367 . 1 1 40 40 HIS HB3 H 1 2.870 0.003 . 2 . 339 . . 40 HIS HB3 . 25956 1 368 . 1 1 40 40 HIS HD2 H 1 6.598 0.003 . 1 . 340 . . 40 HIS HD2 . 25956 1 369 . 1 1 40 40 HIS HE1 H 1 7.793 0.009 . 1 . 341 . . 40 HIS HE1 . 25956 1 370 . 1 1 41 41 PHE H H 1 8.515 0.005 . 1 . 345 . . 41 PHE H . 25956 1 371 . 1 1 41 41 PHE HA H 1 4.269 0.018 . 1 . 346 . . 41 PHE HA . 25956 1 372 . 1 1 41 41 PHE HB2 H 1 2.844 0.009 . 2 . 347 . . 41 PHE HB2 . 25956 1 373 . 1 1 41 41 PHE HB3 H 1 3.089 0.004 . 2 . 348 . . 41 PHE HB3 . 25956 1 374 . 1 1 41 41 PHE HD1 H 1 7.071 0.004 . 1 . 349 . . 41 PHE HD1 . 25956 1 375 . 1 1 41 41 PHE HD2 H 1 7.071 0.004 . 1 . 350 . . 41 PHE HD2 . 25956 1 376 . 1 1 41 41 PHE HE1 H 1 7.128 0.011 . 1 . 351 . . 41 PHE HE1 . 25956 1 377 . 1 1 41 41 PHE HE2 H 1 7.128 0.011 . 1 . 352 . . 41 PHE HE2 . 25956 1 378 . 1 1 41 41 PHE HZ H 1 7.126 0.01 . 1 . 353 . . 41 PHE HZ . 25956 1 379 . 1 1 41 41 PHE C C 13 176.581 . . 1 . 342 . . 41 PHE C . 25956 1 380 . 1 1 41 41 PHE CA C 13 59.903 . . 1 . 343 . . 41 PHE CA . 25956 1 381 . 1 1 41 41 PHE CB C 13 38.833 0.03 . 1 . 344 . . 41 PHE CB . 25956 1 382 . 1 1 41 41 PHE N N 15 120.114 0.021 . 1 . 354 . . 41 PHE N . 25956 1 383 . 1 1 42 42 GLU H H 1 8.343 0.018 . 1 . 358 . . 42 GLU H . 25956 1 384 . 1 1 42 42 GLU HA H 1 4.012 0.005 . 1 . 359 . . 42 GLU HA . 25956 1 385 . 1 1 42 42 GLU HB2 H 1 2.060 0.003 . 2 . 360 . . 42 GLU HB2 . 25956 1 386 . 1 1 42 42 GLU HB3 H 1 2.061 0.003 . 2 . 361 . . 42 GLU HB3 . 25956 1 387 . 1 1 42 42 GLU HG2 H 1 2.322 0.005 . 1 . 362 . . 42 GLU HG2 . 25956 1 388 . 1 1 42 42 GLU HG3 H 1 2.322 0.005 . 1 . 363 . . 42 GLU HG3 . 25956 1 389 . 1 1 42 42 GLU C C 13 178.258 . . 1 . 355 . . 42 GLU C . 25956 1 390 . 1 1 42 42 GLU CA C 13 58.900 0.032 . 1 . 356 . . 42 GLU CA . 25956 1 391 . 1 1 42 42 GLU CB C 13 29.470 . . 1 . 357 . . 42 GLU CB . 25956 1 392 . 1 1 42 42 GLU N N 15 120.055 0.075 . 1 . 364 . . 42 GLU N . 25956 1 393 . 1 1 43 43 GLU H H 1 8.013 0.006 . 1 . 369 . . 43 GLU H . 25956 1 394 . 1 1 43 43 GLU HA H 1 4.207 0.011 . 1 . 370 . . 43 GLU HA . 25956 1 395 . 1 1 43 43 GLU HB2 H 1 1.996 0.008 . 2 . 371 . . 43 GLU HB2 . 25956 1 396 . 1 1 43 43 GLU HB3 H 1 2.069 0.005 . 2 . 372 . . 43 GLU HB3 . 25956 1 397 . 1 1 43 43 GLU HG2 H 1 2.248 0.007 . 2 . 373 . . 43 GLU HG2 . 25956 1 398 . 1 1 43 43 GLU HG3 H 1 2.251 0.007 . 2 . 374 . . 43 GLU HG3 . 25956 1 399 . 1 1 43 43 GLU C C 13 177.299 . . 1 . 365 . . 43 GLU C . 25956 1 400 . 1 1 43 43 GLU CA C 13 57.420 0.156 . 1 . 366 . . 43 GLU CA . 25956 1 401 . 1 1 43 43 GLU CB C 13 29.989 0.02 . 1 . 367 . . 43 GLU CB . 25956 1 402 . 1 1 43 43 GLU CG C 13 36.123 0.019 . 1 . 368 . . 43 GLU CG . 25956 1 403 . 1 1 43 43 GLU N N 15 118.255 0.078 . 1 . 375 . . 43 GLU N . 25956 1 404 . 1 1 44 44 SER H H 1 7.909 0.013 . 1 . 379 . . 44 SER H . 25956 1 405 . 1 1 44 44 SER HA H 1 4.490 0.009 . 1 . 380 . . 44 SER HA . 25956 1 406 . 1 1 44 44 SER HB2 H 1 3.817 0.018 . 2 . 381 . . 44 SER HB2 . 25956 1 407 . 1 1 44 44 SER HB3 H 1 3.850 0.034 . 2 . 382 . . 44 SER HB3 . 25956 1 408 . 1 1 44 44 SER C C 13 174.707 . . 1 . 376 . . 44 SER C . 25956 1 409 . 1 1 44 44 SER CA C 13 58.924 0.012 . 1 . 377 . . 44 SER CA . 25956 1 410 . 1 1 44 44 SER CB C 13 63.741 . . 1 . 378 . . 44 SER CB . 25956 1 411 . 1 1 44 44 SER N N 15 113.187 0.144 . 1 . 383 . . 44 SER N . 25956 1 412 . 1 1 45 45 SER H H 1 8.100 0.016 . 1 . 387 . . 45 SER H . 25956 1 413 . 1 1 45 45 SER HA H 1 4.288 0.002 . 1 . 388 . . 45 SER HA . 25956 1 414 . 1 1 45 45 SER HB2 H 1 3.805 0.007 . 2 . 389 . . 45 SER HB2 . 25956 1 415 . 1 1 45 45 SER HB3 H 1 3.928 . . 2 . 390 . . 45 SER HB3 . 25956 1 416 . 1 1 45 45 SER C C 13 175.373 . . 1 . 384 . . 45 SER C . 25956 1 417 . 1 1 45 45 SER CA C 13 61.753 0.343 . 1 . 385 . . 45 SER CA . 25956 1 418 . 1 1 45 45 SER CB C 13 63.864 . . 1 . 386 . . 45 SER CB . 25956 1 419 . 1 1 45 45 SER N N 15 118.617 0.049 . 1 . 391 . . 45 SER N . 25956 1 420 . 1 1 46 46 PRO HA H 1 4.405 0.003 . 1 . 395 . . 46 PRO HA . 25956 1 421 . 1 1 46 46 PRO HB2 H 1 2.105 0.006 . 2 . 396 . . 46 PRO HB2 . 25956 1 422 . 1 1 46 46 PRO HB3 H 1 2.370 0.003 . 2 . 397 . . 46 PRO HB3 . 25956 1 423 . 1 1 46 46 PRO HG2 H 1 1.908 0.005 . 1 . 400 . . 46 PRO HG2 . 25956 1 424 . 1 1 46 46 PRO HG3 H 1 1.908 0.005 . 1 . 401 . . 46 PRO HG3 . 25956 1 425 . 1 1 46 46 PRO HD2 H 1 4.137 . . 1 . 398 . . 46 PRO HD2 . 25956 1 426 . 1 1 46 46 PRO HD3 H 1 4.137 . . 1 . 399 . . 46 PRO HD3 . 25956 1 427 . 1 1 46 46 PRO C C 13 179.727 . . 1 . 392 . . 46 PRO C . 25956 1 428 . 1 1 46 46 PRO CA C 13 65.803 0.242 . 1 . 393 . . 46 PRO CA . 25956 1 429 . 1 1 46 46 PRO CB C 13 31.400 . . 1 . 394 . . 46 PRO CB . 25956 1 430 . 1 1 47 47 CYS H H 1 8.124 0.014 . 1 . 405 . . 47 CYS H . 25956 1 431 . 1 1 47 47 CYS HA H 1 4.479 0.005 . 1 . 406 . . 47 CYS HA . 25956 1 432 . 1 1 47 47 CYS HB2 H 1 2.757 0.006 . 2 . 407 . . 47 CYS HB2 . 25956 1 433 . 1 1 47 47 CYS HB3 H 1 3.167 0.005 . 2 . 408 . . 47 CYS HB3 . 25956 1 434 . 1 1 47 47 CYS C C 13 175.467 . . 1 . 402 . . 47 CYS C . 25956 1 435 . 1 1 47 47 CYS CA C 13 58.450 0.087 . 1 . 403 . . 47 CYS CA . 25956 1 436 . 1 1 47 47 CYS CB C 13 38.478 0.235 . 1 . 404 . . 47 CYS CB . 25956 1 437 . 1 1 47 47 CYS N N 15 115.266 0.049 . 1 . 409 . . 47 CYS N . 25956 1 438 . 1 1 48 48 LEU H H 1 7.940 0.024 . 1 . 413 . . 48 LEU H . 25956 1 439 . 1 1 48 48 LEU HA H 1 4.184 0.006 . 1 . 414 . . 48 LEU HA . 25956 1 440 . 1 1 48 48 LEU HB2 H 1 1.806 0.003 . 2 . 415 . . 48 LEU HB2 . 25956 1 441 . 1 1 48 48 LEU HB3 H 1 2.033 0.004 . 2 . 416 . . 48 LEU HB3 . 25956 1 442 . 1 1 48 48 LEU HG H 1 1.066 0.007 . 1 . 419 . . 48 LEU HG . 25956 1 443 . 1 1 48 48 LEU HD11 H 1 0.739 0.002 . 2 . 417 . . 48 LEU HD11 . 25956 1 444 . 1 1 48 48 LEU HD12 H 1 0.739 0.002 . 2 . 417 . . 48 LEU HD12 . 25956 1 445 . 1 1 48 48 LEU HD13 H 1 0.739 0.002 . 2 . 417 . . 48 LEU HD13 . 25956 1 446 . 1 1 48 48 LEU HD21 H 1 0.869 0.005 . 2 . 418 . . 48 LEU HD21 . 25956 1 447 . 1 1 48 48 LEU HD22 H 1 0.869 0.005 . 2 . 418 . . 48 LEU HD22 . 25956 1 448 . 1 1 48 48 LEU HD23 H 1 0.869 0.005 . 2 . 418 . . 48 LEU HD23 . 25956 1 449 . 1 1 48 48 LEU C C 13 179.991 . . 1 . 410 . . 48 LEU C . 25956 1 450 . 1 1 48 48 LEU CA C 13 57.484 0.191 . 1 . 411 . . 48 LEU CA . 25956 1 451 . 1 1 48 48 LEU CB C 13 41.334 0.212 . 1 . 412 . . 48 LEU CB . 25956 1 452 . 1 1 48 48 LEU N N 15 116.387 0.088 . 1 . 420 . . 48 LEU N . 25956 1 453 . 1 1 49 49 GLU H H 1 8.830 0.005 . 1 . 425 . . 49 GLU H . 25956 1 454 . 1 1 49 49 GLU HA H 1 4.309 0.005 . 1 . 426 . . 49 GLU HA . 25956 1 455 . 1 1 49 49 GLU HB2 H 1 2.078 0.02 . 2 . 427 . . 49 GLU HB2 . 25956 1 456 . 1 1 49 49 GLU HB3 H 1 2.103 0.022 . 2 . 428 . . 49 GLU HB3 . 25956 1 457 . 1 1 49 49 GLU HG2 H 1 2.362 0.005 . 2 . 429 . . 49 GLU HG2 . 25956 1 458 . 1 1 49 49 GLU HG3 H 1 2.366 0.008 . 2 . 430 . . 49 GLU HG3 . 25956 1 459 . 1 1 49 49 GLU C C 13 179.915 . . 1 . 421 . . 49 GLU C . 25956 1 460 . 1 1 49 49 GLU CA C 13 59.043 0.052 . 1 . 422 . . 49 GLU CA . 25956 1 461 . 1 1 49 49 GLU CB C 13 29.474 . . 1 . 423 . . 49 GLU CB . 25956 1 462 . 1 1 49 49 GLU CG C 13 36.482 . . 1 . 424 . . 49 GLU CG . 25956 1 463 . 1 1 49 49 GLU N N 15 121.326 0.096 . 1 . 431 . . 49 GLU N . 25956 1 464 . 1 1 50 50 LYS H H 1 7.707 0.009 . 1 . 435 . . 50 LYS H . 25956 1 465 . 1 1 50 50 LYS HA H 1 3.954 0.005 . 1 . 436 . . 50 LYS HA . 25956 1 466 . 1 1 50 50 LYS HB2 H 1 1.769 0.003 . 1 . 437 . . 50 LYS HB2 . 25956 1 467 . 1 1 50 50 LYS HB3 H 1 1.769 0.003 . 1 . 438 . . 50 LYS HB3 . 25956 1 468 . 1 1 50 50 LYS HD2 H 1 1.629 0.006 . 2 . 439 . . 50 LYS HD2 . 25956 1 469 . 1 1 50 50 LYS HD3 H 1 1.630 0.004 . 2 . 440 . . 50 LYS HD3 . 25956 1 470 . 1 1 50 50 LYS HE2 H 1 2.942 0.005 . 2 . 441 . . 50 LYS HE2 . 25956 1 471 . 1 1 50 50 LYS HE3 H 1 2.947 . . 2 . 442 . . 50 LYS HE3 . 25956 1 472 . 1 1 50 50 LYS C C 13 176.837 . . 1 . 432 . . 50 LYS C . 25956 1 473 . 1 1 50 50 LYS CA C 13 58.780 0.194 . 1 . 433 . . 50 LYS CA . 25956 1 474 . 1 1 50 50 LYS CB C 13 32.143 0.305 . 1 . 434 . . 50 LYS CB . 25956 1 475 . 1 1 50 50 LYS N N 15 119.687 0.066 . 1 . 443 . . 50 LYS N . 25956 1 476 . 1 1 51 51 TYR H H 1 6.914 0.015 . 1 . 447 . . 51 TYR H . 25956 1 477 . 1 1 51 51 TYR HA H 1 4.764 0.003 . 1 . 448 . . 51 TYR HA . 25956 1 478 . 1 1 51 51 TYR HB2 H 1 2.398 0.006 . 2 . 449 . . 51 TYR HB2 . 25956 1 479 . 1 1 51 51 TYR HB3 H 1 3.470 0.004 . 2 . 450 . . 51 TYR HB3 . 25956 1 480 . 1 1 51 51 TYR HD1 H 1 7.275 0.01 . 1 . 451 . . 51 TYR HD1 . 25956 1 481 . 1 1 51 51 TYR HD2 H 1 7.275 0.01 . 1 . 452 . . 51 TYR HD2 . 25956 1 482 . 1 1 51 51 TYR HE1 H 1 6.768 0.002 . 1 . 453 . . 51 TYR HE1 . 25956 1 483 . 1 1 51 51 TYR HE2 H 1 6.768 0.002 . 1 . 454 . . 51 TYR HE2 . 25956 1 484 . 1 1 51 51 TYR C C 13 175.511 . . 1 . 444 . . 51 TYR C . 25956 1 485 . 1 1 51 51 TYR CA C 13 57.489 0.007 . 1 . 445 . . 51 TYR CA . 25956 1 486 . 1 1 51 51 TYR CB C 13 40.155 0.144 . 1 . 446 . . 51 TYR CB . 25956 1 487 . 1 1 51 51 TYR N N 15 113.315 0.065 . 1 . 455 . . 51 TYR N . 25956 1 488 . 1 1 52 52 GLY H H 1 7.939 0.005 . 1 . 458 . . 52 GLY H . 25956 1 489 . 1 1 52 52 GLY HA2 H 1 3.972 0.013 . 2 . 459 . . 52 GLY HA2 . 25956 1 490 . 1 1 52 52 GLY HA3 H 1 4.251 0.006 . 2 . 460 . . 52 GLY HA3 . 25956 1 491 . 1 1 52 52 GLY C C 13 176.366 . . 1 . 456 . . 52 GLY C . 25956 1 492 . 1 1 52 52 GLY CA C 13 47.268 0.137 . 1 . 457 . . 52 GLY CA . 25956 1 493 . 1 1 52 52 GLY N N 15 109.045 0.039 . 1 . 461 . . 52 GLY N . 25956 1 494 . 1 1 53 53 LEU H H 1 8.131 0.011 . 1 . 465 . . 53 LEU H . 25956 1 495 . 1 1 53 53 LEU HA H 1 4.534 0.015 . 1 . 466 . . 53 LEU HA . 25956 1 496 . 1 1 53 53 LEU HB2 H 1 1.691 0.01 . 2 . 467 . . 53 LEU HB2 . 25956 1 497 . 1 1 53 53 LEU HB3 H 1 1.693 0.009 . 2 . 468 . . 53 LEU HB3 . 25956 1 498 . 1 1 53 53 LEU HG H 1 1.696 0.007 . 1 . 471 . . 53 LEU HG . 25956 1 499 . 1 1 53 53 LEU HD11 H 1 0.763 0.008 . 2 . 469 . . 53 LEU HD11 . 25956 1 500 . 1 1 53 53 LEU HD12 H 1 0.763 0.008 . 2 . 469 . . 53 LEU HD12 . 25956 1 501 . 1 1 53 53 LEU HD13 H 1 0.763 0.008 . 2 . 469 . . 53 LEU HD13 . 25956 1 502 . 1 1 53 53 LEU HD21 H 1 0.874 0.005 . 2 . 470 . . 53 LEU HD21 . 25956 1 503 . 1 1 53 53 LEU HD22 H 1 0.874 0.005 . 2 . 470 . . 53 LEU HD22 . 25956 1 504 . 1 1 53 53 LEU HD23 H 1 0.874 0.005 . 2 . 470 . . 53 LEU HD23 . 25956 1 505 . 1 1 53 53 LEU C C 13 176.502 . . 1 . 462 . . 53 LEU C . 25956 1 506 . 1 1 53 53 LEU CA C 13 54.520 0.038 . 1 . 463 . . 53 LEU CA . 25956 1 507 . 1 1 53 53 LEU CB C 13 46.104 0.037 . 1 . 464 . . 53 LEU CB . 25956 1 508 . 1 1 53 53 LEU N N 15 116.564 0.036 . 1 . 472 . . 53 LEU N . 25956 1 509 . 1 1 54 54 GLU H H 1 8.483 0.027 . 1 . 477 . . 54 GLU H . 25956 1 510 . 1 1 54 54 GLU HA H 1 3.769 0.007 . 1 . 478 . . 54 GLU HA . 25956 1 511 . 1 1 54 54 GLU HB2 H 1 1.849 0.005 . 2 . 479 . . 54 GLU HB2 . 25956 1 512 . 1 1 54 54 GLU HB3 H 1 1.852 0.004 . 2 . 480 . . 54 GLU HB3 . 25956 1 513 . 1 1 54 54 GLU HG2 H 1 2.109 0.007 . 2 . 481 . . 54 GLU HG2 . 25956 1 514 . 1 1 54 54 GLU HG3 H 1 2.113 0.007 . 2 . 482 . . 54 GLU HG3 . 25956 1 515 . 1 1 54 54 GLU C C 13 177.288 . . 1 . 473 . . 54 GLU C . 25956 1 516 . 1 1 54 54 GLU CA C 13 61.159 0.162 . 1 . 474 . . 54 GLU CA . 25956 1 517 . 1 1 54 54 GLU CB C 13 29.141 0.013 . 1 . 475 . . 54 GLU CB . 25956 1 518 . 1 1 54 54 GLU CG C 13 35.802 . . 1 . 476 . . 54 GLU CG . 25956 1 519 . 1 1 54 54 GLU N N 15 122.021 0.05 . 1 . 483 . . 54 GLU N . 25956 1 520 . 1 1 55 55 GLN H H 1 8.329 0.021 . 1 . 488 . . 55 GLN H . 25956 1 521 . 1 1 55 55 GLN HA H 1 3.992 0.005 . 1 . 489 . . 55 GLN HA . 25956 1 522 . 1 1 55 55 GLN HB2 H 1 2.052 0.005 . 1 . 490 . . 55 GLN HB2 . 25956 1 523 . 1 1 55 55 GLN HB3 H 1 2.052 0.005 . 1 . 491 . . 55 GLN HB3 . 25956 1 524 . 1 1 55 55 GLN HG2 H 1 2.441 0.023 . 2 . 492 . . 55 GLN HG2 . 25956 1 525 . 1 1 55 55 GLN HG3 H 1 2.442 0.025 . 2 . 493 . . 55 GLN HG3 . 25956 1 526 . 1 1 55 55 GLN C C 13 178.762 . . 1 . 484 . . 55 GLN C . 25956 1 527 . 1 1 55 55 GLN CA C 13 58.907 0.007 . 1 . 485 . . 55 GLN CA . 25956 1 528 . 1 1 55 55 GLN CB C 13 27.786 0.013 . 1 . 486 . . 55 GLN CB . 25956 1 529 . 1 1 55 55 GLN CG C 13 33.921 . . 1 . 487 . . 55 GLN CG . 25956 1 530 . 1 1 55 55 GLN N N 15 117.553 0.057 . 1 . 494 . . 55 GLN N . 25956 1 531 . 1 1 56 56 ALA H H 1 8.385 0.015 . 1 . 498 . . 56 ALA H . 25956 1 532 . 1 1 56 56 ALA HA H 1 3.996 0.014 . 1 . 499 . . 56 ALA HA . 25956 1 533 . 1 1 56 56 ALA HB1 H 1 1.328 0.007 . 1 . 500 . . 56 ALA HB1 . 25956 1 534 . 1 1 56 56 ALA HB2 H 1 1.328 0.007 . 1 . 500 . . 56 ALA HB2 . 25956 1 535 . 1 1 56 56 ALA HB3 H 1 1.328 0.007 . 1 . 500 . . 56 ALA HB3 . 25956 1 536 . 1 1 56 56 ALA C C 13 179.162 . . 1 . 495 . . 56 ALA C . 25956 1 537 . 1 1 56 56 ALA CA C 13 54.870 0.133 . 1 . 496 . . 56 ALA CA . 25956 1 538 . 1 1 56 56 ALA CB C 13 19.002 0.017 . 1 . 497 . . 56 ALA CB . 25956 1 539 . 1 1 56 56 ALA N N 15 122.088 0.045 . 1 . 501 . . 56 ALA N . 25956 1 540 . 1 1 57 57 VAL H H 1 8.095 0.016 . 1 . 505 . . 57 VAL H . 25956 1 541 . 1 1 57 57 VAL HA H 1 3.512 0.009 . 1 . 506 . . 57 VAL HA . 25956 1 542 . 1 1 57 57 VAL HB H 1 2.117 0.007 . 1 . 507 . . 57 VAL HB . 25956 1 543 . 1 1 57 57 VAL HG11 H 1 0.847 0.015 . 2 . 508 . . 57 VAL HG11 . 25956 1 544 . 1 1 57 57 VAL HG12 H 1 0.847 0.015 . 2 . 508 . . 57 VAL HG12 . 25956 1 545 . 1 1 57 57 VAL HG13 H 1 0.847 0.015 . 2 . 508 . . 57 VAL HG13 . 25956 1 546 . 1 1 57 57 VAL HG21 H 1 1.074 0.006 . 2 . 509 . . 57 VAL HG21 . 25956 1 547 . 1 1 57 57 VAL HG22 H 1 1.074 0.006 . 2 . 509 . . 57 VAL HG22 . 25956 1 548 . 1 1 57 57 VAL HG23 H 1 1.074 0.006 . 2 . 509 . . 57 VAL HG23 . 25956 1 549 . 1 1 57 57 VAL C C 13 177.309 . . 1 . 502 . . 57 VAL C . 25956 1 550 . 1 1 57 57 VAL CA C 13 66.889 0.248 . 1 . 503 . . 57 VAL CA . 25956 1 551 . 1 1 57 57 VAL CB C 13 31.183 0.032 . 1 . 504 . . 57 VAL CB . 25956 1 552 . 1 1 57 57 VAL N N 15 115.013 0.081 . 1 . 510 . . 57 VAL N . 25956 1 553 . 1 1 58 58 LYS H H 1 7.899 0.006 . 1 . 514 . . 58 LYS H . 25956 1 554 . 1 1 58 58 LYS HA H 1 3.627 0.02 . 1 . 515 . . 58 LYS HA . 25956 1 555 . 1 1 58 58 LYS HB2 H 1 1.814 0.015 . 2 . 516 . . 58 LYS HB2 . 25956 1 556 . 1 1 58 58 LYS HB3 H 1 1.846 0.029 . 2 . 517 . . 58 LYS HB3 . 25956 1 557 . 1 1 58 58 LYS HG2 H 1 1.233 0.008 . 2 . 522 . . 58 LYS HG2 . 25956 1 558 . 1 1 58 58 LYS HG3 H 1 1.344 0.011 . 2 . 523 . . 58 LYS HG3 . 25956 1 559 . 1 1 58 58 LYS HD2 H 1 1.575 0.003 . 2 . 518 . . 58 LYS HD2 . 25956 1 560 . 1 1 58 58 LYS HD3 H 1 1.576 0.003 . 2 . 519 . . 58 LYS HD3 . 25956 1 561 . 1 1 58 58 LYS HE2 H 1 2.818 0.004 . 1 . 520 . . 58 LYS HE2 . 25956 1 562 . 1 1 58 58 LYS HE3 H 1 2.818 0.004 . 1 . 521 . . 58 LYS HE3 . 25956 1 563 . 1 1 58 58 LYS C C 13 178.517 . . 1 . 511 . . 58 LYS C . 25956 1 564 . 1 1 58 58 LYS CA C 13 60.270 0.01 . 1 . 512 . . 58 LYS CA . 25956 1 565 . 1 1 58 58 LYS CB C 13 32.026 0.048 . 1 . 513 . . 58 LYS CB . 25956 1 566 . 1 1 58 58 LYS N N 15 119.212 0.081 . 1 . 524 . . 58 LYS N . 25956 1 567 . 1 1 59 59 LYS H H 1 7.409 0.006 . 1 . 528 . . 59 LYS H . 25956 1 568 . 1 1 59 59 LYS HA H 1 4.001 0.01 . 1 . 529 . . 59 LYS HA . 25956 1 569 . 1 1 59 59 LYS HB2 H 1 1.784 0.008 . 2 . 530 . . 59 LYS HB2 . 25956 1 570 . 1 1 59 59 LYS HB3 H 1 1.927 0.005 . 2 . 531 . . 59 LYS HB3 . 25956 1 571 . 1 1 59 59 LYS HG2 H 1 1.400 0.001 . 2 . 535 . . 59 LYS HG2 . 25956 1 572 . 1 1 59 59 LYS HG3 H 1 1.406 0.006 . 2 . 536 . . 59 LYS HG3 . 25956 1 573 . 1 1 59 59 LYS HD2 H 1 1.608 0.001 . 2 . 532 . . 59 LYS HD2 . 25956 1 574 . 1 1 59 59 LYS HD3 H 1 1.609 0.002 . 2 . 533 . . 59 LYS HD3 . 25956 1 575 . 1 1 59 59 LYS HE2 H 1 2.924 0.01 . 1 . 534 . . 59 LYS HE2 . 25956 1 576 . 1 1 59 59 LYS C C 13 178.236 . . 1 . 525 . . 59 LYS C . 25956 1 577 . 1 1 59 59 LYS CA C 13 58.755 0.26 . 1 . 526 . . 59 LYS CA . 25956 1 578 . 1 1 59 59 LYS CB C 13 32.582 . . 1 . 527 . . 59 LYS CB . 25956 1 579 . 1 1 59 59 LYS N N 15 116.129 0.023 . 1 . 537 . . 59 LYS N . 25956 1 580 . 1 1 60 60 LEU H H 1 7.727 0.01 . 1 . 541 . . 60 LEU H . 25956 1 581 . 1 1 60 60 LEU HA H 1 4.127 0.007 . 1 . 542 . . 60 LEU HA . 25956 1 582 . 1 1 60 60 LEU HB2 H 1 1.855 0.009 . 2 . 543 . . 60 LEU HB2 . 25956 1 583 . 1 1 60 60 LEU HB3 H 1 1.978 0.003 . 2 . 544 . . 60 LEU HB3 . 25956 1 584 . 1 1 60 60 LEU HG H 1 1.510 0.006 . 1 . 547 . . 60 LEU HG . 25956 1 585 . 1 1 60 60 LEU HD11 H 1 0.809 0.008 . 2 . 545 . . 60 LEU HD11 . 25956 1 586 . 1 1 60 60 LEU HD12 H 1 0.809 0.008 . 2 . 545 . . 60 LEU HD12 . 25956 1 587 . 1 1 60 60 LEU HD13 H 1 0.809 0.008 . 2 . 545 . . 60 LEU HD13 . 25956 1 588 . 1 1 60 60 LEU HD21 H 1 0.827 0.003 . 2 . 546 . . 60 LEU HD21 . 25956 1 589 . 1 1 60 60 LEU HD22 H 1 0.827 0.003 . 2 . 546 . . 60 LEU HD22 . 25956 1 590 . 1 1 60 60 LEU HD23 H 1 0.827 0.003 . 2 . 546 . . 60 LEU HD23 . 25956 1 591 . 1 1 60 60 LEU C C 13 178.597 . . 1 . 538 . . 60 LEU C . 25956 1 592 . 1 1 60 60 LEU CA C 13 57.356 0.152 . 1 . 539 . . 60 LEU CA . 25956 1 593 . 1 1 60 60 LEU CB C 13 42.624 0.025 . 1 . 540 . . 60 LEU CB . 25956 1 594 . 1 1 60 60 LEU N N 15 117.757 0.069 . 1 . 548 . . 60 LEU N . 25956 1 595 . 1 1 61 61 VAL H H 1 7.990 0.009 . 1 . 552 . . 61 VAL H . 25956 1 596 . 1 1 61 61 VAL HA H 1 3.981 0.019 . 1 . 553 . . 61 VAL HA . 25956 1 597 . 1 1 61 61 VAL HB H 1 2.101 0.014 . 1 . 554 . . 61 VAL HB . 25956 1 598 . 1 1 61 61 VAL HG11 H 1 0.796 0.01 . 2 . 555 . . 61 VAL HG11 . 25956 1 599 . 1 1 61 61 VAL HG12 H 1 0.796 0.01 . 2 . 555 . . 61 VAL HG12 . 25956 1 600 . 1 1 61 61 VAL HG13 H 1 0.796 0.01 . 2 . 555 . . 61 VAL HG13 . 25956 1 601 . 1 1 61 61 VAL HG21 H 1 0.814 0.015 . 2 . 556 . . 61 VAL HG21 . 25956 1 602 . 1 1 61 61 VAL HG22 H 1 0.814 0.015 . 2 . 556 . . 61 VAL HG22 . 25956 1 603 . 1 1 61 61 VAL HG23 H 1 0.814 0.015 . 2 . 556 . . 61 VAL HG23 . 25956 1 604 . 1 1 61 61 VAL C C 13 176.437 . . 1 . 549 . . 61 VAL C . 25956 1 605 . 1 1 61 61 VAL CA C 13 63.611 0.304 . 1 . 550 . . 61 VAL CA . 25956 1 606 . 1 1 61 61 VAL CB C 13 31.953 0.015 . 1 . 551 . . 61 VAL CB . 25956 1 607 . 1 1 61 61 VAL N N 15 114.724 0.065 . 1 . 557 . . 61 VAL N . 25956 1 608 . 1 1 62 62 LYS H H 1 7.705 0.007 . 1 . 563 . . 62 LYS H . 25956 1 609 . 1 1 62 62 LYS HA H 1 4.286 0.014 . 1 . 564 . . 62 LYS HA . 25956 1 610 . 1 1 62 62 LYS HB2 H 1 1.635 0.007 . 2 . 565 . . 62 LYS HB2 . 25956 1 611 . 1 1 62 62 LYS HB3 H 1 1.821 0.007 . 2 . 566 . . 62 LYS HB3 . 25956 1 612 . 1 1 62 62 LYS HG2 H 1 1.397 0.011 . 2 . 571 . . 62 LYS HG2 . 25956 1 613 . 1 1 62 62 LYS HG3 H 1 1.398 0.011 . 2 . 572 . . 62 LYS HG3 . 25956 1 614 . 1 1 62 62 LYS HD2 H 1 1.435 0.015 . 2 . 567 . . 62 LYS HD2 . 25956 1 615 . 1 1 62 62 LYS HD3 H 1 1.445 0.018 . 2 . 568 . . 62 LYS HD3 . 25956 1 616 . 1 1 62 62 LYS HE2 H 1 1.831 0.001 . 2 . 569 . . 62 LYS HE2 . 25956 1 617 . 1 1 62 62 LYS HE3 H 1 2.925 0.009 . 2 . 570 . . 62 LYS HE3 . 25956 1 618 . 1 1 62 62 LYS HZ1 H 1 7.998 . . 1 . 573 . . 62 LYS HZ1 . 25956 1 619 . 1 1 62 62 LYS HZ2 H 1 7.998 . . 1 . 573 . . 62 LYS HZ2 . 25956 1 620 . 1 1 62 62 LYS HZ3 H 1 7.998 . . 1 . 573 . . 62 LYS HZ3 . 25956 1 621 . 1 1 62 62 LYS C C 13 176.664 . . 1 . 558 . . 62 LYS C . 25956 1 622 . 1 1 62 62 LYS CA C 13 56.385 0.105 . 1 . 559 . . 62 LYS CA . 25956 1 623 . 1 1 62 62 LYS CB C 13 31.945 0.024 . 1 . 560 . . 62 LYS CB . 25956 1 624 . 1 1 62 62 LYS CG C 13 24.609 . . 1 . 562 . . 62 LYS CG . 25956 1 625 . 1 1 62 62 LYS CE C 13 42.174 0.15 . 1 . 561 . . 62 LYS CE . 25956 1 626 . 1 1 62 62 LYS N N 15 120.236 0.082 . 1 . 574 . . 62 LYS N . 25956 1 627 . 1 1 63 63 ARG H H 1 8.019 0.011 . 1 . 580 . . 63 ARG H . 25956 1 628 . 1 1 63 63 ARG HA H 1 4.257 0.006 . 1 . 581 . . 63 ARG HA . 25956 1 629 . 1 1 63 63 ARG HB2 H 1 1.824 0.004 . 2 . 582 . . 63 ARG HB2 . 25956 1 630 . 1 1 63 63 ARG HB3 H 1 1.888 0.005 . 2 . 583 . . 63 ARG HB3 . 25956 1 631 . 1 1 63 63 ARG HG2 H 1 1.649 0.005 . 1 . 586 . . 63 ARG HG2 . 25956 1 632 . 1 1 63 63 ARG HG3 H 1 1.649 0.005 . 1 . 587 . . 63 ARG HG3 . 25956 1 633 . 1 1 63 63 ARG HD2 H 1 3.201 0.004 . 1 . 584 . . 63 ARG HD2 . 25956 1 634 . 1 1 63 63 ARG HD3 H 1 3.201 0.004 . 1 . 585 . . 63 ARG HD3 . 25956 1 635 . 1 1 63 63 ARG C C 13 176.655 . . 1 . 575 . . 63 ARG C . 25956 1 636 . 1 1 63 63 ARG CA C 13 56.720 0.011 . 1 . 576 . . 63 ARG CA . 25956 1 637 . 1 1 63 63 ARG CB C 13 29.995 0.012 . 1 . 577 . . 63 ARG CB . 25956 1 638 . 1 1 63 63 ARG CG C 13 27.774 0.115 . 1 . 579 . . 63 ARG CG . 25956 1 639 . 1 1 63 63 ARG CD C 13 43.448 0.046 . 1 . 578 . . 63 ARG CD . 25956 1 640 . 1 1 63 63 ARG N N 15 121.112 0.072 . 1 . 588 . . 63 ARG N . 25956 1 641 . 1 1 64 64 ALA H H 1 8.274 0.013 . 1 . 592 . . 64 ALA H . 25956 1 642 . 1 1 64 64 ALA HA H 1 4.336 0.007 . 1 . 593 . . 64 ALA HA . 25956 1 643 . 1 1 64 64 ALA HB1 H 1 1.404 0.002 . 1 . 594 . . 64 ALA HB1 . 25956 1 644 . 1 1 64 64 ALA HB2 H 1 1.404 0.002 . 1 . 594 . . 64 ALA HB2 . 25956 1 645 . 1 1 64 64 ALA HB3 H 1 1.404 0.002 . 1 . 594 . . 64 ALA HB3 . 25956 1 646 . 1 1 64 64 ALA C C 13 177.405 . . 1 . 589 . . 64 ALA C . 25956 1 647 . 1 1 64 64 ALA CA C 13 52.375 0.21 . 1 . 590 . . 64 ALA CA . 25956 1 648 . 1 1 64 64 ALA CB C 13 19.350 0.021 . 1 . 591 . . 64 ALA CB . 25956 1 649 . 1 1 64 64 ALA N N 15 124.581 0.052 . 1 . 595 . . 64 ALA N . 25956 1 650 . 1 1 65 65 ALA H H 1 8.220 0.02 . 1 . 599 . . 65 ALA H . 25956 1 651 . 1 1 65 65 ALA HA H 1 4.324 0.02 . 1 . 600 . . 65 ALA HA . 25956 1 652 . 1 1 65 65 ALA HB1 H 1 1.404 0.004 . 1 . 601 . . 65 ALA HB1 . 25956 1 653 . 1 1 65 65 ALA HB2 H 1 1.404 0.004 . 1 . 601 . . 65 ALA HB2 . 25956 1 654 . 1 1 65 65 ALA HB3 H 1 1.404 0.004 . 1 . 601 . . 65 ALA HB3 . 25956 1 655 . 1 1 65 65 ALA C C 13 178.338 . . 1 . 596 . . 65 ALA C . 25956 1 656 . 1 1 65 65 ALA CA C 13 52.641 0.139 . 1 . 597 . . 65 ALA CA . 25956 1 657 . 1 1 65 65 ALA CB C 13 18.918 0.037 . 1 . 598 . . 65 ALA CB . 25956 1 658 . 1 1 65 65 ALA N N 15 122.568 0.09 . 1 . 602 . . 65 ALA N . 25956 1 659 . 1 1 66 66 GLY H H 1 8.401 0.01 . 1 . 605 . . 66 GLY H . 25956 1 660 . 1 1 66 66 GLY HA2 H 1 3.923 0.006 . 2 . 606 . . 66 GLY HA2 . 25956 1 661 . 1 1 66 66 GLY HA3 H 1 4.037 0.003 . 2 . 607 . . 66 GLY HA3 . 25956 1 662 . 1 1 66 66 GLY C C 13 174.403 . . 1 . 603 . . 66 GLY C . 25956 1 663 . 1 1 66 66 GLY CA C 13 45.505 0.162 . 1 . 604 . . 66 GLY CA . 25956 1 664 . 1 1 66 66 GLY N N 15 108.634 0.081 . 1 . 608 . . 66 GLY N . 25956 1 665 . 1 1 67 67 GLN H H 1 8.124 0.009 . 1 . 613 . . 67 GLN H . 25956 1 666 . 1 1 67 67 GLN HA H 1 4.350 0.004 . 1 . 614 . . 67 GLN HA . 25956 1 667 . 1 1 67 67 GLN HB2 H 1 1.986 0.005 . 2 . 615 . . 67 GLN HB2 . 25956 1 668 . 1 1 67 67 GLN HB3 H 1 2.138 0.003 . 2 . 616 . . 67 GLN HB3 . 25956 1 669 . 1 1 67 67 GLN HG2 H 1 2.333 0.004 . 2 . 617 . . 67 GLN HG2 . 25956 1 670 . 1 1 67 67 GLN HG3 H 1 2.335 0.003 . 2 . 618 . . 67 GLN HG3 . 25956 1 671 . 1 1 67 67 GLN C C 13 175.646 . . 1 . 609 . . 67 GLN C . 25956 1 672 . 1 1 67 67 GLN CA C 13 55.779 0.116 . 1 . 610 . . 67 GLN CA . 25956 1 673 . 1 1 67 67 GLN CB C 13 29.608 0.214 . 1 . 611 . . 67 GLN CB . 25956 1 674 . 1 1 67 67 GLN CG C 13 34.275 0.057 . 1 . 612 . . 67 GLN CG . 25956 1 675 . 1 1 67 67 GLN N N 15 119.555 0.056 . 1 . 619 . . 67 GLN N . 25956 1 676 . 1 1 68 68 ASP H H 1 8.341 0.008 . 1 . 623 . . 68 ASP H . 25956 1 677 . 1 1 68 68 ASP HA H 1 4.592 0.007 . 1 . 624 . . 68 ASP HA . 25956 1 678 . 1 1 68 68 ASP HB2 H 1 2.597 0.01 . 2 . 625 . . 68 ASP HB2 . 25956 1 679 . 1 1 68 68 ASP HB3 H 1 2.690 0.002 . 2 . 626 . . 68 ASP HB3 . 25956 1 680 . 1 1 68 68 ASP C C 13 175.644 . . 1 . 620 . . 68 ASP C . 25956 1 681 . 1 1 68 68 ASP CA C 13 54.438 0.003 . 1 . 621 . . 68 ASP CA . 25956 1 682 . 1 1 68 68 ASP CB C 13 41.430 0.118 . 1 . 622 . . 68 ASP CB . 25956 1 683 . 1 1 68 68 ASP N N 15 120.690 0.058 . 1 . 627 . . 68 ASP N . 25956 1 684 . 1 1 69 69 ASP H H 1 8.286 0.005 . 1 . 631 . . 69 ASP H . 25956 1 685 . 1 1 69 69 ASP HA H 1 4.597 0.004 . 1 . 632 . . 69 ASP HA . 25956 1 686 . 1 1 69 69 ASP HB2 H 1 2.609 0.004 . 2 . 633 . . 69 ASP HB2 . 25956 1 687 . 1 1 69 69 ASP HB3 H 1 2.686 0.004 . 2 . 634 . . 69 ASP HB3 . 25956 1 688 . 1 1 69 69 ASP C C 13 175.860 . . 1 . 628 . . 69 ASP C . 25956 1 689 . 1 1 69 69 ASP CA C 13 54.032 . . 1 . 629 . . 69 ASP CA . 25956 1 690 . 1 1 69 69 ASP CB C 13 41.243 . . 1 . 630 . . 69 ASP CB . 25956 1 691 . 1 1 69 69 ASP N N 15 120.073 0.056 . 1 . 635 . . 69 ASP N . 25956 1 692 . 1 1 70 70 VAL H H 1 8.199 0.01 . 1 . 639 . . 70 VAL H . 25956 1 693 . 1 1 70 70 VAL HA H 1 4.353 0.003 . 1 . 640 . . 70 VAL HA . 25956 1 694 . 1 1 70 70 VAL HB H 1 2.073 0.01 . 1 . 641 . . 70 VAL HB . 25956 1 695 . 1 1 70 70 VAL HG11 H 1 0.942 0.009 . 2 . 642 . . 70 VAL HG11 . 25956 1 696 . 1 1 70 70 VAL HG12 H 1 0.942 0.009 . 2 . 642 . . 70 VAL HG12 . 25956 1 697 . 1 1 70 70 VAL HG13 H 1 0.942 0.009 . 2 . 642 . . 70 VAL HG13 . 25956 1 698 . 1 1 70 70 VAL HG21 H 1 0.945 0.007 . 2 . 643 . . 70 VAL HG21 . 25956 1 699 . 1 1 70 70 VAL HG22 H 1 0.945 0.007 . 2 . 643 . . 70 VAL HG22 . 25956 1 700 . 1 1 70 70 VAL HG23 H 1 0.945 0.007 . 2 . 643 . . 70 VAL HG23 . 25956 1 701 . 1 1 70 70 VAL C C 13 174.418 . . 1 . 636 . . 70 VAL C . 25956 1 702 . 1 1 70 70 VAL CA C 13 59.830 0.227 . 1 . 637 . . 70 VAL CA . 25956 1 703 . 1 1 70 70 VAL CB C 13 32.647 0.007 . 1 . 638 . . 70 VAL CB . 25956 1 704 . 1 1 70 70 VAL N N 15 121.544 0.057 . 1 . 644 . . 70 VAL N . 25956 1 705 . 1 1 71 71 PRO HA H 1 4.429 0.004 . 1 . 649 . . 71 PRO HA . 25956 1 706 . 1 1 71 71 PRO HB2 H 1 2.386 0.003 . 1 . 650 . . 71 PRO HB2 . 25956 1 707 . 1 1 71 71 PRO HB3 H 1 2.386 0.003 . 1 . 651 . . 71 PRO HB3 . 25956 1 708 . 1 1 71 71 PRO HG2 H 1 2.014 . . 2 . 654 . . 71 PRO HG2 . 25956 1 709 . 1 1 71 71 PRO HG3 H 1 2.109 0.003 . 2 . 655 . . 71 PRO HG3 . 25956 1 710 . 1 1 71 71 PRO HD2 H 1 3.610 0.004 . 2 . 652 . . 71 PRO HD2 . 25956 1 711 . 1 1 71 71 PRO HD3 H 1 3.965 0.003 . 2 . 653 . . 71 PRO HD3 . 25956 1 712 . 1 1 71 71 PRO C C 13 178.331 . . 1 . 645 . . 71 PRO C . 25956 1 713 . 1 1 71 71 PRO CA C 13 63.346 0.16 . 1 . 646 . . 71 PRO CA . 25956 1 714 . 1 1 71 71 PRO CB C 13 32.438 0.262 . 1 . 647 . . 71 PRO CB . 25956 1 715 . 1 1 71 71 PRO CD C 13 50.916 0.178 . 1 . 648 . . 71 PRO CD . 25956 1 716 . 1 1 72 72 GLY H H 1 8.774 0.007 . 1 . 658 . . 72 GLY H . 25956 1 717 . 1 1 72 72 GLY HA2 H 1 3.894 0.041 . 2 . 659 . . 72 GLY HA2 . 25956 1 718 . 1 1 72 72 GLY HA3 H 1 3.964 0.004 . 2 . 660 . . 72 GLY HA3 . 25956 1 719 . 1 1 72 72 GLY C C 13 174.793 . . 1 . 656 . . 72 GLY C . 25956 1 720 . 1 1 72 72 GLY CA C 13 46.661 . . 1 . 657 . . 72 GLY CA . 25956 1 721 . 1 1 72 72 GLY N N 15 110.310 0.049 . 1 . 661 . . 72 GLY N . 25956 1 722 . 1 1 73 73 ASP H H 1 8.298 0.013 . 1 . 665 . . 73 ASP H . 25956 1 723 . 1 1 73 73 ASP HA H 1 4.659 0.005 . 1 . 666 . . 73 ASP HA . 25956 1 724 . 1 1 73 73 ASP HB2 H 1 2.657 0.015 . 2 . 667 . . 73 ASP HB2 . 25956 1 725 . 1 1 73 73 ASP HB3 H 1 2.831 0.012 . 2 . 668 . . 73 ASP HB3 . 25956 1 726 . 1 1 73 73 ASP C C 13 177.021 . . 1 . 662 . . 73 ASP C . 25956 1 727 . 1 1 73 73 ASP CA C 13 53.851 0.31 . 1 . 663 . . 73 ASP CA . 25956 1 728 . 1 1 73 73 ASP CB C 13 40.549 0.154 . 1 . 664 . . 73 ASP CB . 25956 1 729 . 1 1 73 73 ASP N N 15 118.989 0.04 . 1 . 669 . . 73 ASP N . 25956 1 730 . 1 1 74 74 LEU H H 1 7.600 0.011 . 1 . 673 . . 74 LEU H . 25956 1 731 . 1 1 74 74 LEU HA H 1 4.023 0.005 . 1 . 674 . . 74 LEU HA . 25956 1 732 . 1 1 74 74 LEU HB2 H 1 1.609 0.009 . 2 . 675 . . 74 LEU HB2 . 25956 1 733 . 1 1 74 74 LEU HB3 H 1 1.743 0.007 . 2 . 676 . . 74 LEU HB3 . 25956 1 734 . 1 1 74 74 LEU HG H 1 1.568 0.016 . 1 . 679 . . 74 LEU HG . 25956 1 735 . 1 1 74 74 LEU HD11 H 1 0.945 0.004 . 1 . 677 . . 74 LEU HD11 . 25956 1 736 . 1 1 74 74 LEU HD12 H 1 0.945 0.004 . 1 . 677 . . 74 LEU HD12 . 25956 1 737 . 1 1 74 74 LEU HD13 H 1 0.945 0.004 . 1 . 677 . . 74 LEU HD13 . 25956 1 738 . 1 1 74 74 LEU HD21 H 1 0.945 0.004 . 1 . 678 . . 74 LEU HD21 . 25956 1 739 . 1 1 74 74 LEU HD22 H 1 0.945 0.004 . 1 . 678 . . 74 LEU HD22 . 25956 1 740 . 1 1 74 74 LEU HD23 H 1 0.945 0.004 . 1 . 678 . . 74 LEU HD23 . 25956 1 741 . 1 1 74 74 LEU C C 13 178.097 . . 1 . 670 . . 74 LEU C . 25956 1 742 . 1 1 74 74 LEU CA C 13 58.290 0.002 . 1 . 671 . . 74 LEU CA . 25956 1 743 . 1 1 74 74 LEU CB C 13 41.989 0.045 . 1 . 672 . . 74 LEU CB . 25956 1 744 . 1 1 74 74 LEU N N 15 121.757 0.067 . 1 . 680 . . 74 LEU N . 25956 1 745 . 1 1 75 75 ARG H H 1 8.666 0.028 . 1 . 685 . . 75 ARG H . 25956 1 746 . 1 1 75 75 ARG HA H 1 3.670 0.005 . 1 . 686 . . 75 ARG HA . 25956 1 747 . 1 1 75 75 ARG HB2 H 1 1.743 0.006 . 2 . 687 . . 75 ARG HB2 . 25956 1 748 . 1 1 75 75 ARG HB3 H 1 1.877 0.005 . 2 . 688 . . 75 ARG HB3 . 25956 1 749 . 1 1 75 75 ARG HG2 H 1 1.403 0.004 . 1 . 691 . . 75 ARG HG2 . 25956 1 750 . 1 1 75 75 ARG HG3 H 1 1.403 0.005 . 1 . 692 . . 75 ARG HG3 . 25956 1 751 . 1 1 75 75 ARG HD2 H 1 3.138 0.003 . 2 . 689 . . 75 ARG HD2 . 25956 1 752 . 1 1 75 75 ARG HD3 H 1 3.279 0.003 . 2 . 690 . . 75 ARG HD3 . 25956 1 753 . 1 1 75 75 ARG C C 13 177.418 . . 1 . 681 . . 75 ARG C . 25956 1 754 . 1 1 75 75 ARG CA C 13 60.361 0.213 . 1 . 682 . . 75 ARG CA . 25956 1 755 . 1 1 75 75 ARG CB C 13 29.510 0.034 . 1 . 683 . . 75 ARG CB . 25956 1 756 . 1 1 75 75 ARG CG C 13 28.964 . . 1 . 684 . . 75 ARG CG . 25956 1 757 . 1 1 75 75 ARG N N 15 119.091 0.093 . 1 . 693 . . 75 ARG N . 25956 1 758 . 1 1 76 76 ALA H H 1 8.012 0.012 . 1 . 697 . . 76 ALA H . 25956 1 759 . 1 1 76 76 ALA HA H 1 4.067 0.005 . 1 . 698 . . 76 ALA HA . 25956 1 760 . 1 1 76 76 ALA HB1 H 1 1.459 0.006 . 1 . 699 . . 76 ALA HB1 . 25956 1 761 . 1 1 76 76 ALA HB2 H 1 1.459 0.006 . 1 . 699 . . 76 ALA HB2 . 25956 1 762 . 1 1 76 76 ALA HB3 H 1 1.459 0.006 . 1 . 699 . . 76 ALA HB3 . 25956 1 763 . 1 1 76 76 ALA C C 13 181.513 . . 1 . 694 . . 76 ALA C . 25956 1 764 . 1 1 76 76 ALA CA C 13 55.045 0.1 . 1 . 695 . . 76 ALA CA . 25956 1 765 . 1 1 76 76 ALA CB C 13 18.005 0.002 . 1 . 696 . . 76 ALA CB . 25956 1 766 . 1 1 76 76 ALA N N 15 120.095 0.103 . 1 . 700 . . 76 ALA N . 25956 1 767 . 1 1 77 77 LYS H H 1 8.114 0.011 . 1 . 704 . . 77 LYS H . 25956 1 768 . 1 1 77 77 LYS HA H 1 4.082 0.011 . 1 . 705 . . 77 LYS HA . 25956 1 769 . 1 1 77 77 LYS HB2 H 1 1.865 0.002 . 2 . 706 . . 77 LYS HB2 . 25956 1 770 . 1 1 77 77 LYS HB3 H 1 1.988 0.001 . 2 . 707 . . 77 LYS HB3 . 25956 1 771 . 1 1 77 77 LYS HG2 H 1 1.446 . . 1 . 710 . . 77 LYS HG2 . 25956 1 772 . 1 1 77 77 LYS HG3 H 1 1.446 . . 1 . 711 . . 77 LYS HG3 . 25956 1 773 . 1 1 77 77 LYS HD2 H 1 1.677 0.016 . 1 . 708 . . 77 LYS HD2 . 25956 1 774 . 1 1 77 77 LYS HD3 H 1 1.677 0.016 . 1 . 709 . . 77 LYS HD3 . 25956 1 775 . 1 1 77 77 LYS C C 13 180.199 . . 1 . 701 . . 77 LYS C . 25956 1 776 . 1 1 77 77 LYS CA C 13 59.563 0.012 . 1 . 702 . . 77 LYS CA . 25956 1 777 . 1 1 77 77 LYS CB C 13 32.546 0.02 . 1 . 703 . . 77 LYS CB . 25956 1 778 . 1 1 77 77 LYS N N 15 120.071 0.056 . 1 . 712 . . 77 LYS N . 25956 1 779 . 1 1 78 78 VAL H H 1 8.517 0.016 . 1 . 718 . . 78 VAL H . 25956 1 780 . 1 1 78 78 VAL HA H 1 3.479 0.013 . 1 . 719 . . 78 VAL HA . 25956 1 781 . 1 1 78 78 VAL HB H 1 2.086 0.026 . 1 . 720 . . 78 VAL HB . 25956 1 782 . 1 1 78 78 VAL HG11 H 1 0.783 0.023 . 2 . 721 . . 78 VAL HG11 . 25956 1 783 . 1 1 78 78 VAL HG12 H 1 0.783 0.023 . 2 . 721 . . 78 VAL HG12 . 25956 1 784 . 1 1 78 78 VAL HG13 H 1 0.783 0.023 . 2 . 721 . . 78 VAL HG13 . 25956 1 785 . 1 1 78 78 VAL HG21 H 1 0.946 0.004 . 2 . 722 . . 78 VAL HG21 . 25956 1 786 . 1 1 78 78 VAL HG22 H 1 0.946 0.004 . 2 . 722 . . 78 VAL HG22 . 25956 1 787 . 1 1 78 78 VAL HG23 H 1 0.946 0.004 . 2 . 722 . . 78 VAL HG23 . 25956 1 788 . 1 1 78 78 VAL C C 13 177.865 . . 1 . 713 . . 78 VAL C . 25956 1 789 . 1 1 78 78 VAL CA C 13 66.888 0.306 . 1 . 714 . . 78 VAL CA . 25956 1 790 . 1 1 78 78 VAL CB C 13 31.353 0.189 . 1 . 715 . . 78 VAL CB . 25956 1 791 . 1 1 78 78 VAL CG1 C 13 20.840 . . 1 . 716 . . 78 VAL CG1 . 25956 1 792 . 1 1 78 78 VAL CG2 C 13 20.840 . . 1 . 717 . . 78 VAL CG2 . 25956 1 793 . 1 1 78 78 VAL N N 15 120.861 0.069 . 1 . 723 . . 78 VAL N . 25956 1 794 . 1 1 79 79 MET H H 1 8.634 0.013 . 1 . 727 . . 79 MET H . 25956 1 795 . 1 1 79 79 MET HA H 1 3.939 0.004 . 1 . 728 . . 79 MET HA . 25956 1 796 . 1 1 79 79 MET HB2 H 1 1.988 0.008 . 2 . 729 . . 79 MET HB2 . 25956 1 797 . 1 1 79 79 MET HB3 H 1 2.176 0.004 . 2 . 730 . . 79 MET HB3 . 25956 1 798 . 1 1 79 79 MET HG2 H 1 2.556 0.006 . 1 . 732 . . 79 MET HG2 . 25956 1 799 . 1 1 79 79 MET HG3 H 1 2.556 0.006 . 1 . 733 . . 79 MET HG3 . 25956 1 800 . 1 1 79 79 MET HE1 H 1 1.983 0.007 . 1 . 731 . . 79 MET HE1 . 25956 1 801 . 1 1 79 79 MET HE2 H 1 1.983 0.007 . 1 . 731 . . 79 MET HE2 . 25956 1 802 . 1 1 79 79 MET HE3 H 1 1.983 0.007 . 1 . 731 . . 79 MET HE3 . 25956 1 803 . 1 1 79 79 MET C C 13 178.102 . . 1 . 724 . . 79 MET C . 25956 1 804 . 1 1 79 79 MET CA C 13 59.942 0.136 . 1 . 725 . . 79 MET CA . 25956 1 805 . 1 1 79 79 MET CB C 13 31.892 . . 1 . 726 . . 79 MET CB . 25956 1 806 . 1 1 79 79 MET N N 15 118.548 0.065 . 1 . 734 . . 79 MET N . 25956 1 807 . 1 1 80 80 GLY H H 1 8.297 0.015 . 1 . 737 . . 80 GLY H . 25956 1 808 . 1 1 80 80 GLY HA2 H 1 3.905 0.002 . 2 . 738 . . 80 GLY HA2 . 25956 1 809 . 1 1 80 80 GLY HA3 H 1 3.993 0.002 . 2 . 739 . . 80 GLY HA3 . 25956 1 810 . 1 1 80 80 GLY C C 13 176.735 . . 1 . 735 . . 80 GLY C . 25956 1 811 . 1 1 80 80 GLY CA C 13 47.060 0.003 . 1 . 736 . . 80 GLY CA . 25956 1 812 . 1 1 80 80 GLY N N 15 105.498 0.054 . 1 . 740 . . 80 GLY N . 25956 1 813 . 1 1 81 81 ARG H H 1 7.746 0.021 . 1 . 744 . . 81 ARG H . 25956 1 814 . 1 1 81 81 ARG HA H 1 4.234 0.008 . 1 . 745 . . 81 ARG HA . 25956 1 815 . 1 1 81 81 ARG HB2 H 1 2.026 0.009 . 2 . 746 . . 81 ARG HB2 . 25956 1 816 . 1 1 81 81 ARG HB3 H 1 2.027 0.007 . 2 . 747 . . 81 ARG HB3 . 25956 1 817 . 1 1 81 81 ARG HG2 H 1 1.765 0.012 . 2 . 750 . . 81 ARG HG2 . 25956 1 818 . 1 1 81 81 ARG HG3 H 1 1.783 0.009 . 2 . 751 . . 81 ARG HG3 . 25956 1 819 . 1 1 81 81 ARG HD2 H 1 3.232 0.013 . 2 . 748 . . 81 ARG HD2 . 25956 1 820 . 1 1 81 81 ARG HD3 H 1 3.382 0.007 . 2 . 749 . . 81 ARG HD3 . 25956 1 821 . 1 1 81 81 ARG C C 13 178.645 . . 1 . 741 . . 81 ARG C . 25956 1 822 . 1 1 81 81 ARG CA C 13 58.752 0.025 . 1 . 742 . . 81 ARG CA . 25956 1 823 . 1 1 81 81 ARG CB C 13 28.892 0.273 . 1 . 743 . . 81 ARG CB . 25956 1 824 . 1 1 81 81 ARG N N 15 122.403 0.037 . 1 . 752 . . 81 ARG N . 25956 1 825 . 1 1 82 82 LEU H H 1 8.570 0.011 . 1 . 756 . . 82 LEU H . 25956 1 826 . 1 1 82 82 LEU HA H 1 3.981 0.015 . 1 . 757 . . 82 LEU HA . 25956 1 827 . 1 1 82 82 LEU HB2 H 1 1.913 0.004 . 2 . 758 . . 82 LEU HB2 . 25956 1 828 . 1 1 82 82 LEU HB3 H 1 2.304 0.004 . 2 . 759 . . 82 LEU HB3 . 25956 1 829 . 1 1 82 82 LEU HG H 1 1.527 0.006 . 1 . 762 . . 82 LEU HG . 25956 1 830 . 1 1 82 82 LEU HD11 H 1 0.847 0.025 . 2 . 760 . . 82 LEU HD11 . 25956 1 831 . 1 1 82 82 LEU HD12 H 1 0.847 0.025 . 2 . 760 . . 82 LEU HD12 . 25956 1 832 . 1 1 82 82 LEU HD13 H 1 0.847 0.025 . 2 . 760 . . 82 LEU HD13 . 25956 1 833 . 1 1 82 82 LEU HD21 H 1 0.892 0.009 . 2 . 761 . . 82 LEU HD21 . 25956 1 834 . 1 1 82 82 LEU HD22 H 1 0.892 0.009 . 2 . 761 . . 82 LEU HD22 . 25956 1 835 . 1 1 82 82 LEU HD23 H 1 0.892 0.009 . 2 . 761 . . 82 LEU HD23 . 25956 1 836 . 1 1 82 82 LEU C C 13 179.131 . . 1 . 753 . . 82 LEU C . 25956 1 837 . 1 1 82 82 LEU CA C 13 58.346 0.164 . 1 . 754 . . 82 LEU CA . 25956 1 838 . 1 1 82 82 LEU CB C 13 41.963 . . 1 . 755 . . 82 LEU CB . 25956 1 839 . 1 1 82 82 LEU N N 15 119.203 0.07 . 1 . 763 . . 82 LEU N . 25956 1 840 . 1 1 83 83 ASP H H 1 8.657 0.004 . 1 . 767 . . 83 ASP H . 25956 1 841 . 1 1 83 83 ASP HA H 1 4.371 0.008 . 1 . 768 . . 83 ASP HA . 25956 1 842 . 1 1 83 83 ASP HB2 H 1 2.668 0.013 . 2 . 769 . . 83 ASP HB2 . 25956 1 843 . 1 1 83 83 ASP HB3 H 1 2.909 0.015 . 2 . 770 . . 83 ASP HB3 . 25956 1 844 . 1 1 83 83 ASP C C 13 179.091 . . 1 . 764 . . 83 ASP C . 25956 1 845 . 1 1 83 83 ASP CA C 13 57.481 0.149 . 1 . 765 . . 83 ASP CA . 25956 1 846 . 1 1 83 83 ASP CB C 13 40.688 0.207 . 1 . 766 . . 83 ASP CB . 25956 1 847 . 1 1 83 83 ASP N N 15 119.959 0.031 . 1 . 771 . . 83 ASP N . 25956 1 848 . 1 1 84 84 LEU H H 1 7.489 0.004 . 1 . 778 . . 84 LEU H . 25956 1 849 . 1 1 84 84 LEU HA H 1 4.011 0.01 . 1 . 779 . . 84 LEU HA . 25956 1 850 . 1 1 84 84 LEU HB2 H 1 1.496 0.002 . 1 . 780 . . 84 LEU HB2 . 25956 1 851 . 1 1 84 84 LEU HB3 H 1 1.496 0.002 . 1 . 781 . . 84 LEU HB3 . 25956 1 852 . 1 1 84 84 LEU HG H 1 1.514 0.021 . 1 . 784 . . 84 LEU HG . 25956 1 853 . 1 1 84 84 LEU HD11 H 1 0.851 0.003 . 2 . 782 . . 84 LEU HD11 . 25956 1 854 . 1 1 84 84 LEU HD12 H 1 0.851 0.003 . 2 . 782 . . 84 LEU HD12 . 25956 1 855 . 1 1 84 84 LEU HD13 H 1 0.851 0.003 . 2 . 782 . . 84 LEU HD13 . 25956 1 856 . 1 1 84 84 LEU HD21 H 1 0.971 0.011 . 2 . 783 . . 84 LEU HD21 . 25956 1 857 . 1 1 84 84 LEU HD22 H 1 0.971 0.011 . 2 . 783 . . 84 LEU HD22 . 25956 1 858 . 1 1 84 84 LEU HD23 H 1 0.971 0.011 . 2 . 783 . . 84 LEU HD23 . 25956 1 859 . 1 1 84 84 LEU C C 13 179.503 . . 1 . 772 . . 84 LEU C . 25956 1 860 . 1 1 84 84 LEU CA C 13 58.030 0.083 . 1 . 773 . . 84 LEU CA . 25956 1 861 . 1 1 84 84 LEU CB C 13 41.871 0.161 . 1 . 774 . . 84 LEU CB . 25956 1 862 . 1 1 84 84 LEU CG C 13 26.363 0.099 . 1 . 777 . . 84 LEU CG . 25956 1 863 . 1 1 84 84 LEU CD1 C 13 24.086 . . 2 . 775 . . 84 LEU CD1 . 25956 1 864 . 1 1 84 84 LEU CD2 C 13 24.173 0.086 . 2 . 776 . . 84 LEU CD2 . 25956 1 865 . 1 1 84 84 LEU N N 15 120.685 0.094 . 1 . 785 . . 84 LEU N . 25956 1 866 . 1 1 85 85 ILE H H 1 8.040 0.016 . 1 . 791 . . 85 ILE H . 25956 1 867 . 1 1 85 85 ILE HA H 1 3.639 0.006 . 1 . 792 . . 85 ILE HA . 25956 1 868 . 1 1 85 85 ILE HB H 1 1.616 0.008 . 1 . 793 . . 85 ILE HB . 25956 1 869 . 1 1 85 85 ILE HG12 H 1 0.757 0.01 . 2 . 795 . . 85 ILE HG12 . 25956 1 870 . 1 1 85 85 ILE HG13 H 1 0.759 0.007 . 2 . 796 . . 85 ILE HG13 . 25956 1 871 . 1 1 85 85 ILE HG21 H 1 0.470 0.021 . 1 . 797 . . 85 ILE HG21 . 25956 1 872 . 1 1 85 85 ILE HG22 H 1 0.470 0.021 . 1 . 797 . . 85 ILE HG22 . 25956 1 873 . 1 1 85 85 ILE HG23 H 1 0.470 0.021 . 1 . 797 . . 85 ILE HG23 . 25956 1 874 . 1 1 85 85 ILE HD11 H 1 0.436 0.015 . 1 . 794 . . 85 ILE HD11 . 25956 1 875 . 1 1 85 85 ILE HD12 H 1 0.436 0.015 . 1 . 794 . . 85 ILE HD12 . 25956 1 876 . 1 1 85 85 ILE HD13 H 1 0.436 0.015 . 1 . 794 . . 85 ILE HD13 . 25956 1 877 . 1 1 85 85 ILE C C 13 180.074 . . 1 . 786 . . 85 ILE C . 25956 1 878 . 1 1 85 85 ILE CA C 13 64.724 0.163 . 1 . 787 . . 85 ILE CA . 25956 1 879 . 1 1 85 85 ILE CB C 13 39.116 0.131 . 1 . 788 . . 85 ILE CB . 25956 1 880 . 1 1 85 85 ILE CG1 C 13 18.390 . . 1 . 789 . . 85 ILE CG1 . 25956 1 881 . 1 1 85 85 ILE CG2 C 13 18.390 . . 1 . 790 . . 85 ILE CG2 . 25956 1 882 . 1 1 85 85 ILE N N 15 120.217 0.071 . 1 . 798 . . 85 ILE N . 25956 1 883 . 1 1 86 86 ARG H H 1 8.491 0.019 . 1 . 802 . . 86 ARG H . 25956 1 884 . 1 1 86 86 ARG HA H 1 4.032 0.007 . 1 . 803 . . 86 ARG HA . 25956 1 885 . 1 1 86 86 ARG HB2 H 1 1.662 0.024 . 2 . 804 . . 86 ARG HB2 . 25956 1 886 . 1 1 86 86 ARG HB3 H 1 1.824 0.004 . 2 . 805 . . 86 ARG HB3 . 25956 1 887 . 1 1 86 86 ARG HG2 H 1 1.626 0.005 . 2 . 809 . . 86 ARG HG2 . 25956 1 888 . 1 1 86 86 ARG HG3 H 1 1.633 0.011 . 2 . 810 . . 86 ARG HG3 . 25956 1 889 . 1 1 86 86 ARG HD2 H 1 2.752 0.003 . 2 . 806 . . 86 ARG HD2 . 25956 1 890 . 1 1 86 86 ARG HD3 H 1 2.981 0.003 . 2 . 807 . . 86 ARG HD3 . 25956 1 891 . 1 1 86 86 ARG HE H 1 7.006 0.003 . 1 . 808 . . 86 ARG HE . 25956 1 892 . 1 1 86 86 ARG C C 13 177.406 . . 1 . 799 . . 86 ARG C . 25956 1 893 . 1 1 86 86 ARG CA C 13 58.467 0.182 . 1 . 800 . . 86 ARG CA . 25956 1 894 . 1 1 86 86 ARG CB C 13 30.123 0.158 . 1 . 801 . . 86 ARG CB . 25956 1 895 . 1 1 86 86 ARG N N 15 119.428 0.073 . 1 . 811 . . 86 ARG N . 25956 1 896 . 1 1 87 87 SER H H 1 7.692 0.012 . 1 . 815 . . 87 SER H . 25956 1 897 . 1 1 87 87 SER HA H 1 4.466 0.011 . 1 . 816 . . 87 SER HA . 25956 1 898 . 1 1 87 87 SER HB2 H 1 3.977 0.011 . 2 . 817 . . 87 SER HB2 . 25956 1 899 . 1 1 87 87 SER HB3 H 1 4.076 0.009 . 2 . 818 . . 87 SER HB3 . 25956 1 900 . 1 1 87 87 SER C C 13 175.207 . . 1 . 812 . . 87 SER C . 25956 1 901 . 1 1 87 87 SER CA C 13 59.047 0.012 . 1 . 813 . . 87 SER CA . 25956 1 902 . 1 1 87 87 SER CB C 13 63.944 0.098 . 1 . 814 . . 87 SER CB . 25956 1 903 . 1 1 87 87 SER N N 15 112.616 0.055 . 1 . 819 . . 87 SER N . 25956 1 904 . 1 1 88 88 GLY H H 1 7.857 0.004 . 1 . 822 . . 88 GLY H . 25956 1 905 . 1 1 88 88 GLY HA2 H 1 3.908 0.006 . 2 . 823 . . 88 GLY HA2 . 25956 1 906 . 1 1 88 88 GLY HA3 H 1 4.082 0.006 . 2 . 824 . . 88 GLY HA3 . 25956 1 907 . 1 1 88 88 GLY C C 13 174.518 . . 1 . 820 . . 88 GLY C . 25956 1 908 . 1 1 88 88 GLY CA C 13 46.073 0.158 . 1 . 821 . . 88 GLY CA . 25956 1 909 . 1 1 88 88 GLY N N 15 110.028 0.065 . 1 . 825 . . 88 GLY N . 25956 1 910 . 1 1 89 89 GLN H H 1 7.897 0.008 . 1 . 829 . . 89 GLN H . 25956 1 911 . 1 1 89 89 GLN HA H 1 4.401 0.004 . 1 . 830 . . 89 GLN HA . 25956 1 912 . 1 1 89 89 GLN HB2 H 1 2.125 0.008 . 2 . 831 . . 89 GLN HB2 . 25956 1 913 . 1 1 89 89 GLN HB3 H 1 2.187 0.004 . 2 . 832 . . 89 GLN HB3 . 25956 1 914 . 1 1 89 89 GLN HG2 H 1 2.265 0.003 . 2 . 833 . . 89 GLN HG2 . 25956 1 915 . 1 1 89 89 GLN HG3 H 1 2.360 0.005 . 2 . 834 . . 89 GLN HG3 . 25956 1 916 . 1 1 89 89 GLN C C 13 175.342 . . 1 . 826 . . 89 GLN C . 25956 1 917 . 1 1 89 89 GLN CA C 13 55.195 0.09 . 1 . 827 . . 89 GLN CA . 25956 1 918 . 1 1 89 89 GLN CB C 13 30.312 0.009 . 1 . 828 . . 89 GLN CB . 25956 1 919 . 1 1 89 89 GLN N N 15 118.928 0.055 . 1 . 835 . . 89 GLN N . 25956 1 920 . 1 1 90 90 SER H H 1 8.256 0.015 . 1 . 839 . . 90 SER H . 25956 1 921 . 1 1 90 90 SER HA H 1 4.405 0.008 . 1 . 840 . . 90 SER HA . 25956 1 922 . 1 1 90 90 SER HB2 H 1 3.791 0.006 . 2 . 841 . . 90 SER HB2 . 25956 1 923 . 1 1 90 90 SER HB3 H 1 3.821 0.01 . 2 . 842 . . 90 SER HB3 . 25956 1 924 . 1 1 90 90 SER C C 13 173.942 . . 1 . 836 . . 90 SER C . 25956 1 925 . 1 1 90 90 SER CA C 13 58.442 0.066 . 1 . 837 . . 90 SER CA . 25956 1 926 . 1 1 90 90 SER CB C 13 63.744 0.01 . 1 . 838 . . 90 SER CB . 25956 1 927 . 1 1 90 90 SER N N 15 115.929 0.047 . 1 . 843 . . 90 SER N . 25956 1 928 . 1 1 91 91 VAL H H 1 8.308 0.023 . 1 . 849 . . 91 VAL H . 25956 1 929 . 1 1 91 91 VAL HA H 1 4.496 0.007 . 1 . 850 . . 91 VAL HA . 25956 1 930 . 1 1 91 91 VAL HB H 1 2.101 0.004 . 1 . 851 . . 91 VAL HB . 25956 1 931 . 1 1 91 91 VAL HG11 H 1 0.969 0.009 . 2 . 852 . . 91 VAL HG11 . 25956 1 932 . 1 1 91 91 VAL HG12 H 1 0.969 0.009 . 2 . 852 . . 91 VAL HG12 . 25956 1 933 . 1 1 91 91 VAL HG13 H 1 0.969 0.009 . 2 . 852 . . 91 VAL HG13 . 25956 1 934 . 1 1 91 91 VAL HG21 H 1 1.009 0.015 . 2 . 853 . . 91 VAL HG21 . 25956 1 935 . 1 1 91 91 VAL HG22 H 1 1.009 0.015 . 2 . 853 . . 91 VAL HG22 . 25956 1 936 . 1 1 91 91 VAL HG23 H 1 1.009 0.015 . 2 . 853 . . 91 VAL HG23 . 25956 1 937 . 1 1 91 91 VAL C C 13 174.377 . . 1 . 844 . . 91 VAL C . 25956 1 938 . 1 1 91 91 VAL CA C 13 59.531 . . 1 . 845 . . 91 VAL CA . 25956 1 939 . 1 1 91 91 VAL CB C 13 32.768 0.054 . 1 . 846 . . 91 VAL CB . 25956 1 940 . 1 1 91 91 VAL CG1 C 13 20.900 . . 1 . 847 . . 91 VAL CG1 . 25956 1 941 . 1 1 91 91 VAL CG2 C 13 20.900 . . 1 . 848 . . 91 VAL CG2 . 25956 1 942 . 1 1 91 91 VAL N N 15 122.228 0.082 . 1 . 854 . . 91 VAL N . 25956 1 943 . 1 1 92 92 PRO HA H 1 4.394 0.007 . 1 . 860 . . 92 PRO HA . 25956 1 944 . 1 1 92 92 PRO HB2 H 1 1.710 0.019 . 2 . 861 . . 92 PRO HB2 . 25956 1 945 . 1 1 92 92 PRO HB3 H 1 2.294 0.006 . 2 . 862 . . 92 PRO HB3 . 25956 1 946 . 1 1 92 92 PRO HG2 H 1 1.703 0.015 . 2 . 865 . . 92 PRO HG2 . 25956 1 947 . 1 1 92 92 PRO HG3 H 1 1.957 . . 2 . 866 . . 92 PRO HG3 . 25956 1 948 . 1 1 92 92 PRO HD2 H 1 3.469 0.002 . 2 . 863 . . 92 PRO HD2 . 25956 1 949 . 1 1 92 92 PRO HD3 H 1 3.895 0.004 . 2 . 864 . . 92 PRO HD3 . 25956 1 950 . 1 1 92 92 PRO C C 13 176.462 . . 1 . 855 . . 92 PRO C . 25956 1 951 . 1 1 92 92 PRO CA C 13 63.068 0.004 . 1 . 856 . . 92 PRO CA . 25956 1 952 . 1 1 92 92 PRO CB C 13 32.335 . . 1 . 857 . . 92 PRO CB . 25956 1 953 . 1 1 92 92 PRO CG C 13 27.960 0.039 . 1 . 859 . . 92 PRO CG . 25956 1 954 . 1 1 92 92 PRO CD C 13 50.961 0.014 . 1 . 858 . . 92 PRO CD . 25956 1 955 . 1 1 93 93 GLU H H 1 8.517 0.006 . 1 . 871 . . 93 GLU H . 25956 1 956 . 1 1 93 93 GLU HA H 1 4.162 0.004 . 1 . 872 . . 93 GLU HA . 25956 1 957 . 1 1 93 93 GLU HB2 H 1 1.894 0.004 . 2 . 873 . . 93 GLU HB2 . 25956 1 958 . 1 1 93 93 GLU HB3 H 1 2.004 0.015 . 2 . 874 . . 93 GLU HB3 . 25956 1 959 . 1 1 93 93 GLU HG2 H 1 2.218 0.02 . 2 . 875 . . 93 GLU HG2 . 25956 1 960 . 1 1 93 93 GLU HG3 H 1 2.249 0.011 . 2 . 876 . . 93 GLU HG3 . 25956 1 961 . 1 1 93 93 GLU C C 13 176.440 . . 1 . 867 . . 93 GLU C . 25956 1 962 . 1 1 93 93 GLU CA C 13 56.799 0.072 . 1 . 868 . . 93 GLU CA . 25956 1 963 . 1 1 93 93 GLU CB C 13 30.025 0.003 . 1 . 869 . . 93 GLU CB . 25956 1 964 . 1 1 93 93 GLU CG C 13 36.501 . . 1 . 870 . . 93 GLU CG . 25956 1 965 . 1 1 93 93 GLU N N 15 120.148 0.045 . 1 . 877 . . 93 GLU N . 25956 1 966 . 1 1 94 94 HIS H H 1 7.875 0.007 . 1 . 881 . . 94 HIS H . 25956 1 967 . 1 1 94 94 HIS HA H 1 4.611 0.01 . 1 . 882 . . 94 HIS HA . 25956 1 968 . 1 1 94 94 HIS HB2 H 1 3.066 0.004 . 2 . 883 . . 94 HIS HB2 . 25956 1 969 . 1 1 94 94 HIS HB3 H 1 3.127 0.005 . 2 . 884 . . 94 HIS HB3 . 25956 1 970 . 1 1 94 94 HIS HD1 H 1 7.009 0.004 . 1 . 885 . . 94 HIS HD1 . 25956 1 971 . 1 1 94 94 HIS HD2 H 1 7.884 . . 1 . 886 . . 94 HIS HD2 . 25956 1 972 . 1 1 94 94 HIS C C 13 174.750 . . 1 . 878 . . 94 HIS C . 25956 1 973 . 1 1 94 94 HIS CA C 13 55.684 0.03 . 1 . 879 . . 94 HIS CA . 25956 1 974 . 1 1 94 94 HIS CB C 13 30.954 0.017 . 1 . 880 . . 94 HIS CB . 25956 1 975 . 1 1 94 94 HIS N N 15 118.194 0.092 . 1 . 887 . . 94 HIS N . 25956 1 976 . 1 1 95 95 ASP H H 1 8.503 0.034 . 1 . 891 . . 95 ASP H . 25956 1 977 . 1 1 95 95 ASP HA H 1 4.598 0.009 . 1 . 892 . . 95 ASP HA . 25956 1 978 . 1 1 95 95 ASP HB2 H 1 2.604 0.032 . 2 . 893 . . 95 ASP HB2 . 25956 1 979 . 1 1 95 95 ASP HB3 H 1 2.659 0.001 . 2 . 894 . . 95 ASP HB3 . 25956 1 980 . 1 1 95 95 ASP C C 13 176.831 . . 1 . 888 . . 95 ASP C . 25956 1 981 . 1 1 95 95 ASP CA C 13 54.458 0.008 . 1 . 889 . . 95 ASP CA . 25956 1 982 . 1 1 95 95 ASP CB C 13 41.522 0.026 . 1 . 890 . . 95 ASP CB . 25956 1 983 . 1 1 95 95 ASP N N 15 122.613 0.128 . 1 . 895 . . 95 ASP N . 25956 1 984 . 1 1 96 96 VAL H H 1 8.239 0.005 . 1 . 901 . . 96 VAL H . 25956 1 985 . 1 1 96 96 VAL HA H 1 3.982 0.01 . 1 . 902 . . 96 VAL HA . 25956 1 986 . 1 1 96 96 VAL HB H 1 2.047 0.004 . 1 . 903 . . 96 VAL HB . 25956 1 987 . 1 1 96 96 VAL HG11 H 1 0.925 0.005 . 1 . 904 . . 96 VAL HG11 . 25956 1 988 . 1 1 96 96 VAL HG12 H 1 0.925 0.005 . 1 . 904 . . 96 VAL HG12 . 25956 1 989 . 1 1 96 96 VAL HG13 H 1 0.925 0.005 . 1 . 904 . . 96 VAL HG13 . 25956 1 990 . 1 1 96 96 VAL HG21 H 1 0.925 0.004 . 1 . 905 . . 96 VAL HG21 . 25956 1 991 . 1 1 96 96 VAL HG22 H 1 0.925 0.004 . 1 . 905 . . 96 VAL HG22 . 25956 1 992 . 1 1 96 96 VAL HG23 H 1 0.925 0.004 . 1 . 905 . . 96 VAL HG23 . 25956 1 993 . 1 1 96 96 VAL C C 13 175.544 . . 1 . 896 . . 96 VAL C . 25956 1 994 . 1 1 96 96 VAL CA C 13 62.873 0.114 . 1 . 897 . . 96 VAL CA . 25956 1 995 . 1 1 96 96 VAL CB C 13 32.503 0.212 . 1 . 898 . . 96 VAL CB . 25956 1 996 . 1 1 96 96 VAL CG1 C 13 22.053 . . 1 . 899 . . 96 VAL CG1 . 25956 1 997 . 1 1 96 96 VAL CG2 C 13 22.053 . . 1 . 900 . . 96 VAL CG2 . 25956 1 998 . 1 1 96 96 VAL N N 15 122.124 0.095 . 1 . 906 . . 96 VAL N . 25956 1 999 . 1 1 97 97 ALA H H 1 8.423 0.02 . 1 . 910 . . 97 ALA H . 25956 1 1000 . 1 1 97 97 ALA HA H 1 4.266 0.009 . 1 . 911 . . 97 ALA HA . 25956 1 1001 . 1 1 97 97 ALA HB1 H 1 1.344 0.009 . 1 . 912 . . 97 ALA HB1 . 25956 1 1002 . 1 1 97 97 ALA HB2 H 1 1.344 0.009 . 1 . 912 . . 97 ALA HB2 . 25956 1 1003 . 1 1 97 97 ALA HB3 H 1 1.344 0.009 . 1 . 912 . . 97 ALA HB3 . 25956 1 1004 . 1 1 97 97 ALA C C 13 177.076 . . 1 . 907 . . 97 ALA C . 25956 1 1005 . 1 1 97 97 ALA CA C 13 51.957 0.262 . 1 . 908 . . 97 ALA CA . 25956 1 1006 . 1 1 97 97 ALA CB C 13 19.174 . . 1 . 909 . . 97 ALA CB . 25956 1 1007 . 1 1 97 97 ALA N N 15 125.832 0.11 . 1 . 913 . . 97 ALA N . 25956 1 1008 . 1 1 98 98 ALA H H 1 7.973 0.02 . 1 . 917 . . 98 ALA H . 25956 1 1009 . 1 1 98 98 ALA HA H 1 4.275 0.006 . 1 . 918 . . 98 ALA HA . 25956 1 1010 . 1 1 98 98 ALA HB1 H 1 1.363 0.007 . 1 . 919 . . 98 ALA HB1 . 25956 1 1011 . 1 1 98 98 ALA HB2 H 1 1.363 0.007 . 1 . 919 . . 98 ALA HB2 . 25956 1 1012 . 1 1 98 98 ALA HB3 H 1 1.363 0.007 . 1 . 919 . . 98 ALA HB3 . 25956 1 1013 . 1 1 98 98 ALA C C 13 176.909 . . 1 . 914 . . 98 ALA C . 25956 1 1014 . 1 1 98 98 ALA CA C 13 52.002 0.035 . 1 . 915 . . 98 ALA CA . 25956 1 1015 . 1 1 98 98 ALA CB C 13 19.409 0.03 . 1 . 916 . . 98 ALA CB . 25956 1 1016 . 1 1 98 98 ALA N N 15 123.034 0.058 . 1 . 920 . . 98 ALA N . 25956 1 1017 . 1 1 99 99 ALA H H 1 8.216 0.004 . 1 . 924 . . 99 ALA H . 25956 1 1018 . 1 1 99 99 ALA HA H 1 4.529 0.008 . 1 . 925 . . 99 ALA HA . 25956 1 1019 . 1 1 99 99 ALA HB1 H 1 1.340 0.003 . 1 . 926 . . 99 ALA HB1 . 25956 1 1020 . 1 1 99 99 ALA HB2 H 1 1.340 0.003 . 1 . 926 . . 99 ALA HB2 . 25956 1 1021 . 1 1 99 99 ALA HB3 H 1 1.340 0.003 . 1 . 926 . . 99 ALA HB3 . 25956 1 1022 . 1 1 99 99 ALA C C 13 175.530 . . 1 . 921 . . 99 ALA C . 25956 1 1023 . 1 1 99 99 ALA CA C 13 50.143 0.202 . 1 . 922 . . 99 ALA CA . 25956 1 1024 . 1 1 99 99 ALA CB C 13 18.094 . . 1 . 923 . . 99 ALA CB . 25956 1 1025 . 1 1 99 99 ALA N N 15 124.737 0.039 . 1 . 927 . . 99 ALA N . 25956 1 1026 . 1 1 100 100 PRO HA H 1 4.350 . . 1 . 931 . . 100 PRO HA . 25956 1 1027 . 1 1 100 100 PRO HB2 H 1 2.002 0.002 . 2 . 932 . . 100 PRO HB2 . 25956 1 1028 . 1 1 100 100 PRO HB3 H 1 2.269 . . 2 . 933 . . 100 PRO HB3 . 25956 1 1029 . 1 1 100 100 PRO HG2 H 1 1.943 0.018 . 1 . 936 . . 100 PRO HG2 . 25956 1 1030 . 1 1 100 100 PRO HG3 H 1 1.943 0.018 . 1 . 937 . . 100 PRO HG3 . 25956 1 1031 . 1 1 100 100 PRO HD2 H 1 3.602 0.004 . 2 . 934 . . 100 PRO HD2 . 25956 1 1032 . 1 1 100 100 PRO HD3 H 1 3.724 0.013 . 2 . 935 . . 100 PRO HD3 . 25956 1 1033 . 1 1 100 100 PRO C C 13 177.071 . . 1 . 928 . . 100 PRO C . 25956 1 1034 . 1 1 100 100 PRO CA C 13 63.075 . . 1 . 929 . . 100 PRO CA . 25956 1 1035 . 1 1 100 100 PRO CB C 13 32.033 . . 1 . 930 . . 100 PRO CB . 25956 1 1036 . 1 1 101 101 SER H H 1 8.446 0.004 . 1 . 941 . . 101 SER H . 25956 1 1037 . 1 1 101 101 SER HA H 1 4.432 0.002 . 1 . 942 . . 101 SER HA . 25956 1 1038 . 1 1 101 101 SER HB2 H 1 3.850 0.007 . 2 . 943 . . 101 SER HB2 . 25956 1 1039 . 1 1 101 101 SER HB3 H 1 3.900 0.003 . 2 . 944 . . 101 SER HB3 . 25956 1 1040 . 1 1 101 101 SER C C 13 177.087 . . 1 . 938 . . 101 SER C . 25956 1 1041 . 1 1 101 101 SER CA C 13 58.336 . . 1 . 939 . . 101 SER CA . 25956 1 1042 . 1 1 101 101 SER CB C 13 63.761 . . 1 . 940 . . 101 SER CB . 25956 1 1043 . 1 1 101 101 SER N N 15 116.281 0.134 . 1 . 945 . . 101 SER N . 25956 1 1044 . 1 1 102 102 SER H H 1 7.657 0.001 . 1 . 946 . . 102 SER H . 25956 1 1045 . 1 1 102 102 SER HA H 1 4.486 . . 1 . 947 . . 102 SER HA . 25956 1 1046 . 1 1 102 102 SER HB2 H 1 3.985 0.006 . 2 . 948 . . 102 SER HB2 . 25956 1 1047 . 1 1 102 102 SER HB3 H 1 4.103 0.005 . 2 . 949 . . 102 SER HB3 . 25956 1 1048 . 1 1 103 103 SER HA H 1 4.469 0.001 . 1 . 953 . . 103 SER HA . 25956 1 1049 . 1 1 103 103 SER C C 13 173.645 . . 1 . 950 . . 103 SER C . 25956 1 1050 . 1 1 103 103 SER CA C 13 58.141 . . 1 . 951 . . 103 SER CA . 25956 1 1051 . 1 1 103 103 SER CB C 13 63.926 . . 1 . 952 . . 103 SER CB . 25956 1 1052 . 1 1 104 104 ALA H H 1 8.225 0.008 . 1 . 957 . . 104 ALA H . 25956 1 1053 . 1 1 104 104 ALA HA H 1 4.598 0.006 . 1 . 958 . . 104 ALA HA . 25956 1 1054 . 1 1 104 104 ALA HB1 H 1 1.341 0.005 . 1 . 959 . . 104 ALA HB1 . 25956 1 1055 . 1 1 104 104 ALA HB2 H 1 1.341 0.005 . 1 . 959 . . 104 ALA HB2 . 25956 1 1056 . 1 1 104 104 ALA HB3 H 1 1.341 0.005 . 1 . 959 . . 104 ALA HB3 . 25956 1 1057 . 1 1 104 104 ALA C C 13 175.388 . . 1 . 954 . . 104 ALA C . 25956 1 1058 . 1 1 104 104 ALA CA C 13 50.561 0.05 . 1 . 955 . . 104 ALA CA . 25956 1 1059 . 1 1 104 104 ALA CB C 13 18.133 0.024 . 1 . 956 . . 104 ALA CB . 25956 1 1060 . 1 1 104 104 ALA N N 15 127.109 0.051 . 1 . 960 . . 104 ALA N . 25956 1 1061 . 1 1 105 105 PRO HA H 1 4.392 0.005 . 1 . 966 . . 105 PRO HA . 25956 1 1062 . 1 1 105 105 PRO HB2 H 1 2.281 0.008 . 1 . 967 . . 105 PRO HB2 . 25956 1 1063 . 1 1 105 105 PRO HB3 H 1 2.281 0.008 . 1 . 968 . . 105 PRO HB3 . 25956 1 1064 . 1 1 105 105 PRO HG2 H 1 1.903 . . 2 . 971 . . 105 PRO HG2 . 25956 1 1065 . 1 1 105 105 PRO HG3 H 1 2.007 0.007 . 2 . 972 . . 105 PRO HG3 . 25956 1 1066 . 1 1 105 105 PRO HD2 H 1 3.624 0.012 . 2 . 969 . . 105 PRO HD2 . 25956 1 1067 . 1 1 105 105 PRO HD3 H 1 3.783 0.004 . 2 . 970 . . 105 PRO HD3 . 25956 1 1068 . 1 1 105 105 PRO C C 13 176.890 . . 1 . 961 . . 105 PRO C . 25956 1 1069 . 1 1 105 105 PRO CA C 13 62.902 0.186 . 1 . 962 . . 105 PRO CA . 25956 1 1070 . 1 1 105 105 PRO CB C 13 32.147 0.231 . 1 . 963 . . 105 PRO CB . 25956 1 1071 . 1 1 105 105 PRO CG C 13 27.928 0.021 . 1 . 965 . . 105 PRO CG . 25956 1 1072 . 1 1 105 105 PRO CD C 13 50.603 0.191 . 1 . 964 . . 105 PRO CD . 25956 1 1073 . 1 1 106 106 GLN H H 1 8.506 0.007 . 1 . 976 . . 106 GLN H . 25956 1 1074 . 1 1 106 106 GLN HA H 1 4.322 . . 1 . 977 . . 106 GLN HA . 25956 1 1075 . 1 1 106 106 GLN HB2 H 1 1.987 0.002 . 2 . 978 . . 106 GLN HB2 . 25956 1 1076 . 1 1 106 106 GLN HB3 H 1 2.108 0.002 . 2 . 979 . . 106 GLN HB3 . 25956 1 1077 . 1 1 106 106 GLN HG2 H 1 2.389 0.006 . 2 . 980 . . 106 GLN HG2 . 25956 1 1078 . 1 1 106 106 GLN HG3 H 1 2.394 0.009 . 2 . 981 . . 106 GLN HG3 . 25956 1 1079 . 1 1 106 106 GLN C C 13 175.919 . . 1 . 973 . . 106 GLN C . 25956 1 1080 . 1 1 106 106 GLN CA C 13 55.747 . . 1 . 974 . . 106 GLN CA . 25956 1 1081 . 1 1 106 106 GLN CB C 13 29.938 0.253 . 1 . 975 . . 106 GLN CB . 25956 1 1082 . 1 1 106 106 GLN N N 15 120.884 0.067 . 1 . 982 . . 106 GLN N . 25956 1 1083 . 1 1 107 107 GLU H H 1 8.470 0.007 . 1 . 986 . . 107 GLU H . 25956 1 1084 . 1 1 107 107 GLU HA H 1 4.334 0.011 . 1 . 987 . . 107 GLU HA . 25956 1 1085 . 1 1 107 107 GLU HB2 H 1 1.927 . . 2 . 988 . . 107 GLU HB2 . 25956 1 1086 . 1 1 107 107 GLU HB3 H 1 2.084 0.023 . 2 . 989 . . 107 GLU HB3 . 25956 1 1087 . 1 1 107 107 GLU HG2 H 1 2.266 0.008 . 1 . 990 . . 107 GLU HG2 . 25956 1 1088 . 1 1 107 107 GLU HG3 H 1 2.266 0.008 . 1 . 991 . . 107 GLU HG3 . 25956 1 1089 . 1 1 107 107 GLU C C 13 175.591 . . 1 . 983 . . 107 GLU C . 25956 1 1090 . 1 1 107 107 GLU CA C 13 56.593 0.001 . 1 . 984 . . 107 GLU CA . 25956 1 1091 . 1 1 107 107 GLU CB C 13 30.543 0.005 . 1 . 985 . . 107 GLU CB . 25956 1 1092 . 1 1 107 107 GLU N N 15 123.070 0.043 . 1 . 992 . . 107 GLU N . 25956 1 1093 . 1 1 108 108 SER H H 1 7.995 0.013 . 1 . 996 . . 108 SER H . 25956 1 1094 . 1 1 108 108 SER HA H 1 4.255 0.004 . 1 . 997 . . 108 SER HA . 25956 1 1095 . 1 1 108 108 SER HB2 H 1 3.818 0.011 . 2 . 998 . . 108 SER HB2 . 25956 1 1096 . 1 1 108 108 SER HB3 H 1 3.828 0.013 . 2 . 999 . . 108 SER HB3 . 25956 1 1097 . 1 1 108 108 SER C C 13 175.588 . . 1 . 993 . . 108 SER C . 25956 1 1098 . 1 1 108 108 SER CA C 13 59.986 0.378 . 1 . 994 . . 108 SER CA . 25956 1 1099 . 1 1 108 108 SER CB C 13 64.676 0.16 . 1 . 995 . . 108 SER CB . 25956 1 1100 . 1 1 108 108 SER N N 15 122.446 0.036 . 1 . 1000 . . 108 SER N . 25956 1 stop_ save_