data_19356 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19356 _Entry.Title ; Solution structure of the chimeric hydrophobin NChi2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-07-10 _Entry.Accession_date 2013-07-10 _Entry.Last_release_date 2013-07-10 _Entry.Original_release_date 2013-07-10 _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 Qin Ren . . . . 19356 2 Margaret Sunde . . . . 19356 3 Ann Kwan . H. . . 19356 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' . 19356 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Discipline of Pharmacology, University of Sydney' . 19356 2 . 'School of Molecular Biosciences, University of Sydney' . 19356 3 . RENGroup . 19356 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMYLOID . 19356 'CELL ADHESION' . 19356 CHIMERA . 19356 INTERFACE . 19356 SELF-ASSEMBLY . 19356 hydrophobin . 19356 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19356 heteronucl_NOEs 1 19356 heteronucl_T1_relaxation 1 19356 heteronucl_T2_relaxation 1 19356 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 274 19356 '15N chemical shifts' 91 19356 '1H chemical shifts' 503 19356 'T1 relaxation values' 80 19356 'T2 relaxation values' 80 19356 'heteronuclear NOE values' 80 19356 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 . . 2014-06-05 2013-07-10 update BMRB 'update entry citation' 19356 1 . . 2014-02-13 2013-07-10 original author 'original release' 19356 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4bwh 'solution structure of the protein' 19356 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19356 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24218020 _Citation.Full_citation . _Citation.Title ; Solution structure and interface-driven self-assembly of NC2, a new member of the Class II hydrophobin proteins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 82 _Citation.Journal_issue 6 _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 990 _Citation.Page_last 1003 _Citation.Year 2014 _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 Qin Ren . . . . 19356 1 2 Ann Kwan . H. . . 19356 1 3 Margaret Sunde . . . . 19356 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19356 _Assembly.ID 1 _Assembly.Name MS6 _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 9014.035 _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 Nchi2 1 $Nchi2 A . yes native no no . . . 19356 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 62 62 SG . . . . . . . . . . 19356 1 2 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 53 53 SG . . . . . . . . . . 19356 1 3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 19356 1 4 disulfide single . 1 . 1 CYS 63 63 SG . 1 . 1 CYS 82 82 SG . . . . . . . . . . 19356 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Nchi2 _Entity.Sf_category entity _Entity.Sf_framecode Nchi2 _Entity.Entry_ID 19356 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Nchi2 _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 ; SPAAMERQVPYTPCSGLYGT AQCCATDVLGVADLDCANPP ATLANATHFESTCAAIGQRA RCCKDDVTNTGNSFLIINAA NCQTPAGL ; _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 88 _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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9014.035 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The first residue (S) of the construct is a cloning artefact. The first residue of the mature protein after signal peptide cleavage (A) is missing. This is a chimeric protein of NC2 (Uniprot Q7S3P5, residues 19-80 and 91-97) and EAS (Uniprot Q04571, residues 88-105). ; _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 Q7S3P5_NEUCR . Q7S3P5 . . . . . . . . . . . . . . 19356 1 2 yes UNP RODL_NEUCR . Q04571 . . . . . . . . . . . . . . 19356 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 . SER . 19356 1 2 . PRO . 19356 1 3 . ALA . 19356 1 4 . ALA . 19356 1 5 . MET . 19356 1 6 . GLU . 19356 1 7 . ARG . 19356 1 8 . GLN . 19356 1 9 . VAL . 19356 1 10 . PRO . 19356 1 11 . TYR . 19356 1 12 . THR . 19356 1 13 . PRO . 19356 1 14 . CYS . 19356 1 15 . SER . 19356 1 16 . GLY . 19356 1 17 . LEU . 19356 1 18 . TYR . 19356 1 19 . GLY . 19356 1 20 . THR . 19356 1 21 . ALA . 19356 1 22 . GLN . 19356 1 23 . CYS . 19356 1 24 . CYS . 19356 1 25 . ALA . 19356 1 26 . THR . 19356 1 27 . ASP . 19356 1 28 . VAL . 19356 1 29 . LEU . 19356 1 30 . GLY . 19356 1 31 . VAL . 19356 1 32 . ALA . 19356 1 33 . ASP . 19356 1 34 . LEU . 19356 1 35 . ASP . 19356 1 36 . CYS . 19356 1 37 . ALA . 19356 1 38 . ASN . 19356 1 39 . PRO . 19356 1 40 . PRO . 19356 1 41 . ALA . 19356 1 42 . THR . 19356 1 43 . LEU . 19356 1 44 . ALA . 19356 1 45 . ASN . 19356 1 46 . ALA . 19356 1 47 . THR . 19356 1 48 . HIS . 19356 1 49 . PHE . 19356 1 50 . GLU . 19356 1 51 . SER . 19356 1 52 . THR . 19356 1 53 . CYS . 19356 1 54 . ALA . 19356 1 55 . ALA . 19356 1 56 . ILE . 19356 1 57 . GLY . 19356 1 58 . GLN . 19356 1 59 . ARG . 19356 1 60 . ALA . 19356 1 61 . ARG . 19356 1 62 . CYS . 19356 1 63 . CYS . 19356 1 64 . LYS . 19356 1 65 . ASP . 19356 1 66 . ASP . 19356 1 67 . VAL . 19356 1 68 . THR . 19356 1 69 . ASN . 19356 1 70 . THR . 19356 1 71 . GLY . 19356 1 72 . ASN . 19356 1 73 . SER . 19356 1 74 . PHE . 19356 1 75 . LEU . 19356 1 76 . ILE . 19356 1 77 . ILE . 19356 1 78 . ASN . 19356 1 79 . ALA . 19356 1 80 . ALA . 19356 1 81 . ASN . 19356 1 82 . CYS . 19356 1 83 . GLN . 19356 1 84 . THR . 19356 1 85 . PRO . 19356 1 86 . ALA . 19356 1 87 . GLY . 19356 1 88 . LEU . 19356 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 . SER 1 1 19356 1 . PRO 2 2 19356 1 . ALA 3 3 19356 1 . ALA 4 4 19356 1 . MET 5 5 19356 1 . GLU 6 6 19356 1 . ARG 7 7 19356 1 . GLN 8 8 19356 1 . VAL 9 9 19356 1 . PRO 10 10 19356 1 . TYR 11 11 19356 1 . THR 12 12 19356 1 . PRO 13 13 19356 1 . CYS 14 14 19356 1 . SER 15 15 19356 1 . GLY 16 16 19356 1 . LEU 17 17 19356 1 . TYR 18 18 19356 1 . GLY 19 19 19356 1 . THR 20 20 19356 1 . ALA 21 21 19356 1 . GLN 22 22 19356 1 . CYS 23 23 19356 1 . CYS 24 24 19356 1 . ALA 25 25 19356 1 . THR 26 26 19356 1 . ASP 27 27 19356 1 . VAL 28 28 19356 1 . LEU 29 29 19356 1 . GLY 30 30 19356 1 . VAL 31 31 19356 1 . ALA 32 32 19356 1 . ASP 33 33 19356 1 . LEU 34 34 19356 1 . ASP 35 35 19356 1 . CYS 36 36 19356 1 . ALA 37 37 19356 1 . ASN 38 38 19356 1 . PRO 39 39 19356 1 . PRO 40 40 19356 1 . ALA 41 41 19356 1 . THR 42 42 19356 1 . LEU 43 43 19356 1 . ALA 44 44 19356 1 . ASN 45 45 19356 1 . ALA 46 46 19356 1 . THR 47 47 19356 1 . HIS 48 48 19356 1 . PHE 49 49 19356 1 . GLU 50 50 19356 1 . SER 51 51 19356 1 . THR 52 52 19356 1 . CYS 53 53 19356 1 . ALA 54 54 19356 1 . ALA 55 55 19356 1 . ILE 56 56 19356 1 . GLY 57 57 19356 1 . GLN 58 58 19356 1 . ARG 59 59 19356 1 . ALA 60 60 19356 1 . ARG 61 61 19356 1 . CYS 62 62 19356 1 . CYS 63 63 19356 1 . LYS 64 64 19356 1 . ASP 65 65 19356 1 . ASP 66 66 19356 1 . VAL 67 67 19356 1 . THR 68 68 19356 1 . ASN 69 69 19356 1 . THR 70 70 19356 1 . GLY 71 71 19356 1 . ASN 72 72 19356 1 . SER 73 73 19356 1 . PHE 74 74 19356 1 . LEU 75 75 19356 1 . ILE 76 76 19356 1 . ILE 77 77 19356 1 . ASN 78 78 19356 1 . ALA 79 79 19356 1 . ALA 80 80 19356 1 . ASN 81 81 19356 1 . CYS 82 82 19356 1 . GLN 83 83 19356 1 . THR 84 84 19356 1 . PRO 85 85 19356 1 . ALA 86 86 19356 1 . GLY 87 87 19356 1 . LEU 88 88 19356 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 19356 _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 $Nchi2 . 5141 organism . 'NEUROSPORA CRASSA' 'Neurospora crassa' . . Eukaryota Fungi Neurospora crassa . . . . . . . . . . . . 'Artificial chimeric protein, see details in molecule section.' 19356 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 19356 _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 $Nchi2 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . . . . pHUE . . . 19356 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NChi2 _Sample.Sf_category sample _Sample.Sf_framecode sample_NChi2 _Sample.Entry_ID 19356 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'unlabeled, 497 uM in 50 mM glycine, pH 2.5,' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Nchi2 'natural abundance' . . 1 $Nchi2 . . 0.50 . . mM . . . . 19356 1 2 Glycine 'natural abundance' . . . . . . 50.00 . . mM . . . . 19356 1 3 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 19356 1 stop_ save_ save_sample_new_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_new_1 _Sample.Entry_ID 19356 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Nchi2 500 uM, Glycine 50 mM, DSS 50 uM' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Nchi2 'natural abundance' . . 1 $Nchi2 . . 0.50 . . mM . . . . 19356 2 2 Glycine 'natural abundance' . . . . . . 50.00 . . mM . . . . 19356 2 3 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 19356 2 stop_ save_ save_sample_new_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_new_2 _Sample.Entry_ID 19356 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N-Nchi2 300 uM, Glycine 50 mM, DSS 50 uM' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90%H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Nchi2 [U-15N] . . 1 $Nchi2 . . 0.30 . . mM . . . . 19356 3 2 Glycine 'natural abundance' . . . . . . 50.00 . . mM . . . . 19356 3 3 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 19356 3 stop_ save_ ####################### # Sample conditions # ####################### save_NChi2_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode NChi2_1 _Sample_condition_list.Entry_ID 19356 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50.000 . mM 19356 1 pH 2.500 . pH 19356 1 pressure 1.000 . atm 19356 1 temperature 318.000 . K 19356 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19356 _Software.ID 1 _Software.Name ARIA _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 19356 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'solution structure and refinement' 19356 1 stop_ save_ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 19356 _Software.ID 2 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Sen et al.' . . 19356 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data deposition' 19356 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19356 _Software.ID 3 _Software.Name CNS _Software.Version any _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19356 3 stop_ save_ save_ANALYSIS _Software.Sf_category software _Software.Sf_framecode ANALYSIS _Software.Entry_ID 19356 _Software.ID 4 _Software.Name ANALYSIS _Software.Version 2.1 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 19356 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking and data analysis' 19356 4 stop_ save_ save_DANGLE _Software.Sf_category software _Software.Sf_framecode DANGLE _Software.Entry_ID 19356 _Software.ID 5 _Software.Name DANGLE _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cheung, Maguire, Stevens and Broadhurst' 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://dangle.sourceforge.net/ 19356 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Secondary structure prediction' 19356 5 stop_ save_ save_MOLPROBITY _Software.Sf_category software _Software.Sf_framecode MOLPROBITY _Software.Entry_ID 19356 _Software.ID 6 _Software.Name MOLPROBITY _Software.Version 4.02B _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Chen et al.' . . 19356 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19356 6 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 19356 _Software.ID 7 _Software.Name Molmol _Software.Version 2K.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' 'Institut fuer Molekularbiologie und Biophysik, ETH Zurich, Spectrospin AG, Faellanden, Switzerland' . 19356 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19356 7 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19356 _Software.ID 8 _Software.Name ProcheckNMR _Software.Version 3.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . http://www.ebi.ac.uk/thornton-srv/software/PROCHECK/nmr_manual/ 19356 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure validation' 19356 8 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19356 _Software.ID 9 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19356 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 19356 9 stop_ save_ save_Solution_structure _Method.Sf_category method _Method.Sf_framecode Solution_structure _Method.Entry_ID 19356 _Method.ID 1 _Method.Derivation_type . _Method.Details 'Solution structure' _Method.Computer_ID . _Method.Computer_label . save_ save_ARIA2 _Method.Sf_category method _Method.Sf_framecode ARIA2 _Method.Entry_ID 19356 _Method.ID 2 _Method.Derivation_type . _Method.Details ARIA2 _Method.Computer_ID . _Method.Computer_label . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_600 _NMR_spectrometer.Entry_ID 19356 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_BRUKER_AVANCE-600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode BRUKER_AVANCE-600 _NMR_spectrometer.Entry_ID 19356 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19356 _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_600 Bruker Avance . 600 . . . 19356 1 2 BRUKER_AVANCE-600 Bruker AVANCE . 600 . . . 19356 1 stop_ save_ save_TCI _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI _NMR_spectrometer_probe.Entry_ID 19356 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details . _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model . _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter 0.5 _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 19356 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 19356 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_NChi2 isotropic . . 1 $NChi2_1 . . . 1 $Bruker_600 1 $TCI . . . . . . . . . . . . . . 19356 1 2 'H-H NOESY' no . . . . . . . . . . 2 $sample_new_1 solution . . 1 $NChi2_1 . . . 2 $BRUKER_AVANCE-600 1 $TCI . . . . . . . . . . . . . . 19356 1 3 T1 no . . . . . . . . . . 3 $sample_new_2 solution . . 1 $NChi2_1 . . . 2 $BRUKER_AVANCE-600 1 $TCI . . . . . . . . . . . . . . 19356 1 4 T2 no . . . . . . . . . . 3 $sample_new_2 solution . . 1 $NChi2_1 . . . 2 $BRUKER_AVANCE-600 1 $TCI . . . . . . . . . . . . . . 19356 1 5 HETERONOE no . . . . . . . . . . 3 $sample_new_2 solution . . 1 $NChi2_1 . . . 2 $BRUKER_AVANCE-600 1 $TCI . . . . . . . . . . . . . . 19356 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 19356 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.25144953 . . . . . 19356 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 19356 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329100 . . . . . 19356 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 19356 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $NChi2_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 1 $sample_NChi2 isotropic 19356 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 2 2 PRO HA H 1 4.256 0.004 . 1 . 46 . . 2 PRO HA . 19356 1 2 . 1 1 2 2 PRO HB2 H 1 1.774 0.004 . 1 . 51 . . 2 PRO HB2 . 19356 1 3 . 1 1 2 2 PRO HB3 H 1 2.161 0.007 . 1 . 49 . . 2 PRO HB3 . 19356 1 4 . 1 1 2 2 PRO HG2 H 1 1.901 0.003 . 1 . 50 . . 2 PRO HG2 . 19356 1 5 . 1 1 2 2 PRO HD2 H 1 3.678 0.004 . 1 . 47 . . 2 PRO HD2 . 19356 1 6 . 1 1 2 2 PRO HD3 H 1 3.513 0.002 . 1 . 48 . . 2 PRO HD3 . 19356 1 7 . 1 1 2 2 PRO C C 13 176.739 0.0893 . 1 . 504 . . 2 PRO C . 19356 1 8 . 1 1 2 2 PRO CA C 13 63.557 0.0893 . 1 . 612 . . 2 PRO CA . 19356 1 9 . 1 1 2 2 PRO CB C 13 32.070 0.074 . 1 . 613 . . 2 PRO CB . 19356 1 10 . 1 1 2 2 PRO CG C 13 27.448 0.0893 . 1 . 811 . . 2 PRO CG . 19356 1 11 . 1 1 2 2 PRO CD C 13 50.592 0.009 . 1 . 810 . . 2 PRO CD . 19356 1 12 . 1 1 3 3 ALA H H 1 8.084 0.006 . 1 . 237 . . 3 ALA H . 19356 1 13 . 1 1 3 3 ALA HA H 1 4.117 0.003 . 1 . 614 . . 3 ALA HA . 19356 1 14 . 1 1 3 3 ALA HB1 H 1 1.243 0.003 . 1 . 615 . . 3 ALA HB1 . 19356 1 15 . 1 1 3 3 ALA HB2 H 1 1.243 0.003 . 1 . 615 . . 3 ALA HB2 . 19356 1 16 . 1 1 3 3 ALA HB3 H 1 1.243 0.003 . 1 . 615 . . 3 ALA HB3 . 19356 1 17 . 1 1 3 3 ALA C C 13 177.678 0.0893 . 1 . 519 . . 3 ALA C . 19356 1 18 . 1 1 3 3 ALA CA C 13 52.746 0.059 . 1 . 505 . . 3 ALA CA . 19356 1 19 . 1 1 3 3 ALA CB C 13 19.218 0.075 . 1 . 506 . . 3 ALA CB . 19356 1 20 . 1 1 3 3 ALA N N 15 124.308 0.026 . 1 . 238 . . 3 ALA N . 19356 1 21 . 1 1 4 4 ALA H H 1 7.977 0.006 . 1 . 287 . . 4 ALA H . 19356 1 22 . 1 1 4 4 ALA HA H 1 4.132 0.005 . 1 . 617 . . 4 ALA HA . 19356 1 23 . 1 1 4 4 ALA HB1 H 1 1.252 0.006 . 1 . 616 . . 4 ALA HB1 . 19356 1 24 . 1 1 4 4 ALA HB2 H 1 1.252 0.006 . 1 . 616 . . 4 ALA HB2 . 19356 1 25 . 1 1 4 4 ALA HB3 H 1 1.252 0.006 . 1 . 616 . . 4 ALA HB3 . 19356 1 26 . 1 1 4 4 ALA C C 13 177.789 0.0893 . 1 . 669 . . 4 ALA C . 19356 1 27 . 1 1 4 4 ALA CA C 13 52.751 0.053 . 1 . 521 . . 4 ALA CA . 19356 1 28 . 1 1 4 4 ALA CB C 13 19.165 0.009 . 1 . 520 . . 4 ALA CB . 19356 1 29 . 1 1 4 4 ALA N N 15 122.774 0.016 . 1 . 288 . . 4 ALA N . 19356 1 30 . 1 1 5 5 MET H H 1 7.968 0.007 . 1 . 203 . . 5 MET H . 19356 1 31 . 1 1 5 5 MET HA H 1 4.297 0.006 . 1 . 204 . . 5 MET HA . 19356 1 32 . 1 1 5 5 MET HB2 H 1 1.858 0.003 . 1 . 207 . . 5 MET HB2 . 19356 1 33 . 1 1 5 5 MET HB3 H 1 1.945 0.003 . 1 . 208 . . 5 MET HB3 . 19356 1 34 . 1 1 5 5 MET HG2 H 1 2.392 0.003 . 1 . 205 . . 5 MET HG2 . 19356 1 35 . 1 1 5 5 MET HG3 H 1 2.461 0.004 . 1 . 206 . . 5 MET HG3 . 19356 1 36 . 1 1 5 5 MET C C 13 176.171 0.0893 . 1 . 670 . . 5 MET C . 19356 1 37 . 1 1 5 5 MET CA C 13 55.745 0.05 . 1 . 642 . . 5 MET CA . 19356 1 38 . 1 1 5 5 MET CB C 13 33.071 0.062 . 1 . 641 . . 5 MET CB . 19356 1 39 . 1 1 5 5 MET CG C 13 32.141 0.005 . 1 . 812 . . 5 MET CG . 19356 1 40 . 1 1 5 5 MET N N 15 118.995 0.032 . 1 . 282 . . 5 MET N . 19356 1 41 . 1 1 6 6 GLU H H 1 8.013 0.006 . 1 . 233 . . 6 GLU H . 19356 1 42 . 1 1 6 6 GLU HA H 1 4.227 0.0 . 1 . 675 . . 6 GLU HA . 19356 1 43 . 1 1 6 6 GLU HB2 H 1 1.849 0.004 . 1 . 673 . . 6 GLU HB2 . 19356 1 44 . 1 1 6 6 GLU HB3 H 1 1.964 0.005 . 1 . 672 . . 6 GLU HB3 . 19356 1 45 . 1 1 6 6 GLU HG3 H 1 2.305 0.021 . 1 . 671 . . 6 GLU HG3 . 19356 1 46 . 1 1 6 6 GLU C C 13 175.711 0.0893 . 1 . 666 . . 6 GLU C . 19356 1 47 . 1 1 6 6 GLU CA C 13 55.787 0.0893 . 1 . 668 . . 6 GLU CA . 19356 1 48 . 1 1 6 6 GLU CB C 13 28.868 0.075 . 1 . 667 . . 6 GLU CB . 19356 1 49 . 1 1 6 6 GLU CG C 13 32.802 0.0893 . 1 . 813 . . 6 GLU CG . 19356 1 50 . 1 1 6 6 GLU N N 15 121.352 0.032 . 1 . 234 . . 6 GLU N . 19356 1 51 . 1 1 7 7 ARG H H 1 8.050 0.006 . 1 . 280 . . 7 ARG H . 19356 1 52 . 1 1 7 7 ARG HA H 1 4.192 0.006 . 1 . 45 . . 7 ARG HA . 19356 1 53 . 1 1 7 7 ARG HB2 H 1 1.703 0.004 . 1 . 39 . . 7 ARG HB2 . 19356 1 54 . 1 1 7 7 ARG HB3 H 1 1.619 0.003 . 1 . 40 . . 7 ARG HB3 . 19356 1 55 . 1 1 7 7 ARG HG2 H 1 1.484 0.014 . 1 . 41 . . 7 ARG HG2 . 19356 1 56 . 1 1 7 7 ARG HG3 H 1 1.479 0.013 . 1 . 42 . . 7 ARG HG3 . 19356 1 57 . 1 1 7 7 ARG HD2 H 1 3.059 0.004 . 1 . 43 . . 7 ARG HD2 . 19356 1 58 . 1 1 7 7 ARG HD3 H 1 3.059 0.004 . 1 . 44 . . 7 ARG HD3 . 19356 1 59 . 1 1 7 7 ARG HE H 1 6.993 0.005 . 1 . 369 . . 7 ARG HE . 19356 1 60 . 1 1 7 7 ARG C C 13 175.850 0.0893 . 1 . 493 . . 7 ARG C . 19356 1 61 . 1 1 7 7 ARG CA C 13 56.118 0.096 . 1 . 664 . . 7 ARG CA . 19356 1 62 . 1 1 7 7 ARG CB C 13 30.964 0.113 . 1 . 665 . . 7 ARG CB . 19356 1 63 . 1 1 7 7 ARG CG C 13 27.125 0.012 . 1 . 609 . . 7 ARG CG . 19356 1 64 . 1 1 7 7 ARG CD C 13 43.493 0.063 . 1 . 608 . . 7 ARG CD . 19356 1 65 . 1 1 7 7 ARG CZ C 13 159.613 0.0893 . 1 . 760 . . 7 ARG CZ . 19356 1 66 . 1 1 7 7 ARG N N 15 122.202 0.052 . 1 . 281 . . 7 ARG N . 19356 1 67 . 1 1 7 7 ARG NE N 15 117.238 0.0 . 1 . 213 . . 7 ARG NE . 19356 1 68 . 1 1 8 8 GLN H H 1 8.156 0.005 . 1 . 244 . . 8 GLN H . 19356 1 69 . 1 1 8 8 GLN HA H 1 4.256 0.002 . 1 . 660 . . 8 GLN HA . 19356 1 70 . 1 1 8 8 GLN HB2 H 1 1.827 0.002 . 1 . 662 . . 8 GLN HB2 . 19356 1 71 . 1 1 8 8 GLN HB3 H 1 1.928 0.009 . 1 . 676 . . 8 GLN HB3 . 19356 1 72 . 1 1 8 8 GLN HG3 H 1 2.203 0.002 . 1 . 661 . . 8 GLN HG3 . 19356 1 73 . 1 1 8 8 GLN HE21 H 1 6.608 0.005 . 1 . 805 . . 8 GLN HE21 . 19356 1 74 . 1 1 8 8 GLN HE22 H 1 7.256 0.002 . 1 . 803 . . 8 GLN HE22 . 19356 1 75 . 1 1 8 8 GLN C C 13 175.541 0.0893 . 1 . 755 . . 8 GLN C . 19356 1 76 . 1 1 8 8 GLN CA C 13 55.737 0.046 . 1 . 663 . . 8 GLN CA . 19356 1 77 . 1 1 8 8 GLN CB C 13 29.663 0.106 . 1 . 494 . . 8 GLN CB . 19356 1 78 . 1 1 8 8 GLN CG C 13 34.071 0.066 . 1 . 802 . . 8 GLN CG . 19356 1 79 . 1 1 8 8 GLN CD C 13 180.472 0.0893 . 1 . 808 . . 8 GLN CD . 19356 1 80 . 1 1 8 8 GLN N N 15 122.162 0.048 . 1 . 245 . . 8 GLN N . 19356 1 81 . 1 1 8 8 GLN NE2 N 15 111.510 0.022 . 1 . 804 . . 8 GLN NE2 . 19356 1 82 . 1 1 9 9 VAL H H 1 8.026 0.009 . 1 . 349 . . 9 VAL H . 19356 1 83 . 1 1 9 9 VAL HA H 1 4.301 0.004 . 1 . 773 . . 9 VAL HA . 19356 1 84 . 1 1 9 9 VAL HB H 1 1.970 0.001 . 1 . 771 . . 9 VAL HB . 19356 1 85 . 1 1 9 9 VAL HG11 H 1 0.862 0.001 . 1 . 772 . . 9 VAL HG11 . 19356 1 86 . 1 1 9 9 VAL HG12 H 1 0.862 0.001 . 1 . 772 . . 9 VAL HG12 . 19356 1 87 . 1 1 9 9 VAL HG13 H 1 0.862 0.001 . 1 . 772 . . 9 VAL HG13 . 19356 1 88 . 1 1 9 9 VAL HG21 H 1 0.815 0.012 . 1 . 756 . . 9 VAL HG21 . 19356 1 89 . 1 1 9 9 VAL HG22 H 1 0.815 0.012 . 1 . 756 . . 9 VAL HG22 . 19356 1 90 . 1 1 9 9 VAL HG23 H 1 0.815 0.012 . 1 . 756 . . 9 VAL HG23 . 19356 1 91 . 1 1 9 9 VAL CA C 13 59.805 0.0893 . 1 . 510 . . 9 VAL CA . 19356 1 92 . 1 1 9 9 VAL CB C 13 32.620 0.0893 . 1 . 511 . . 9 VAL CB . 19356 1 93 . 1 1 9 9 VAL CG1 C 13 21.169 0.0893 . 1 . 814 . . 9 VAL CG1 . 19356 1 94 . 1 1 9 9 VAL CG2 C 13 21.179 0.0893 . 1 . 815 . . 9 VAL CG2 . 19356 1 95 . 1 1 9 9 VAL N N 15 123.284 0.04 . 1 . 350 . . 9 VAL N . 19356 1 96 . 1 1 10 10 PRO HA H 1 4.307 0.00493 . 1 . 801 . . 10 PRO HA . 19356 1 97 . 1 1 10 10 PRO C C 13 176.288 0.0893 . 1 . 753 . . 10 PRO C . 19356 1 98 . 1 1 10 10 PRO CA C 13 63.098 0.0893 . 1 . 752 . . 10 PRO CA . 19356 1 99 . 1 1 10 10 PRO CB C 13 32.269 0.0893 . 1 . 751 . . 10 PRO CB . 19356 1 100 . 1 1 11 11 TYR H H 1 8.134 0.008 . 1 . 312 . . 11 TYR H . 19356 1 101 . 1 1 11 11 TYR HA H 1 4.488 0.002 . 1 . 748 . . 11 TYR HA . 19356 1 102 . 1 1 11 11 TYR HB2 H 1 3.013 0.005 . 1 . 749 . . 11 TYR HB2 . 19356 1 103 . 1 1 11 11 TYR HB3 H 1 2.502 0.004 . 1 . 750 . . 11 TYR HB3 . 19356 1 104 . 1 1 11 11 TYR HD1 H 1 6.837 0.002 . 3 . 778 . . 11 TYR HD1 . 19356 1 105 . 1 1 11 11 TYR HD2 H 1 6.837 0.002 . 3 . 778 . . 11 TYR HD2 . 19356 1 106 . 1 1 11 11 TYR HE1 H 1 6.455 0.002 . 3 . 779 . . 11 TYR HE1 . 19356 1 107 . 1 1 11 11 TYR HE2 H 1 6.455 0.002 . 3 . 779 . . 11 TYR HE2 . 19356 1 108 . 1 1 11 11 TYR C C 13 174.903 0.0893 . 1 . 754 . . 11 TYR C . 19356 1 109 . 1 1 11 11 TYR CA C 13 57.812 0.133 . 1 . 496 . . 11 TYR CA . 19356 1 110 . 1 1 11 11 TYR CB C 13 39.399 0.16 . 1 . 497 . . 11 TYR CB . 19356 1 111 . 1 1 11 11 TYR N N 15 122.318 0.024 . 1 . 313 . . 11 TYR N . 19356 1 112 . 1 1 12 12 THR H H 1 7.769 0.007 . 1 . 276 . . 12 THR H . 19356 1 113 . 1 1 12 12 THR HA H 1 4.277 0.004 . 1 . 620 . . 12 THR HA . 19356 1 114 . 1 1 12 12 THR HB H 1 3.811 0.002 . 1 . 621 . . 12 THR HB . 19356 1 115 . 1 1 12 12 THR HG21 H 1 0.966 0.004 . 1 . 619 . . 12 THR HG21 . 19356 1 116 . 1 1 12 12 THR HG22 H 1 0.966 0.004 . 1 . 619 . . 12 THR HG22 . 19356 1 117 . 1 1 12 12 THR HG23 H 1 0.966 0.004 . 1 . 619 . . 12 THR HG23 . 19356 1 118 . 1 1 12 12 THR CB C 13 70.106 0.0893 . 1 . 618 . . 12 THR CB . 19356 1 119 . 1 1 12 12 THR N N 15 124.343 0.057 . 1 . 277 . . 12 THR N . 19356 1 120 . 1 1 13 13 PRO HA H 1 4.605 0.001 . 1 . 826 . . 13 PRO HA . 19356 1 121 . 1 1 13 13 PRO HB2 H 1 2.069 0.002 . 1 . 677 . . 13 PRO HB2 . 19356 1 122 . 1 1 13 13 PRO HG2 H 1 1.744 0.006 . 1 . 784 . . 13 PRO HG2 . 19356 1 123 . 1 1 13 13 PRO HG3 H 1 1.875 0.013 . 1 . 658 . . 13 PRO HG3 . 19356 1 124 . 1 1 13 13 PRO HD2 H 1 3.598 0.002 . 1 . 825 . . 13 PRO HD2 . 19356 1 125 . 1 1 13 13 PRO HD3 H 1 3.865 0.003 . 1 . 657 . . 13 PRO HD3 . 19356 1 126 . 1 1 13 13 PRO C C 13 176.545 0.0893 . 1 . 546 . . 13 PRO C . 19356 1 127 . 1 1 13 13 PRO CA C 13 64.231 0.0893 . 1 . 544 . . 13 PRO CA . 19356 1 128 . 1 1 13 13 PRO CB C 13 32.348 0.0893 . 1 . 545 . . 13 PRO CB . 19356 1 129 . 1 1 14 14 CYS H H 1 7.182 0.006 . 1 . 32 . . 14 CYS H . 19356 1 130 . 1 1 14 14 CYS HA H 1 5.007 0.004 . 1 . 33 . . 14 CYS HA . 19356 1 131 . 1 1 14 14 CYS HB2 H 1 3.751 0.005 . 1 . 34 . . 14 CYS HB2 . 19356 1 132 . 1 1 14 14 CYS HB3 H 1 2.204 0.003 . 1 . 35 . . 14 CYS HB3 . 19356 1 133 . 1 1 14 14 CYS C C 13 172.953 0.0893 . 1 . 495 . . 14 CYS C . 19356 1 134 . 1 1 14 14 CYS CA C 13 52.295 0.132 . 1 . 536 . . 14 CYS CA . 19356 1 135 . 1 1 14 14 CYS CB C 13 41.050 0.072 . 1 . 537 . . 14 CYS CB . 19356 1 136 . 1 1 14 14 CYS N N 15 113.830 0.025 . 1 . 518 . . 14 CYS N . 19356 1 137 . 1 1 15 15 SER H H 1 8.142 0.004 . 1 . 109 . . 15 SER H . 19356 1 138 . 1 1 15 15 SER HA H 1 4.482 0.006 . 1 . 174 . . 15 SER HA . 19356 1 139 . 1 1 15 15 SER HB2 H 1 3.644 0.001 . 1 . 110 . . 15 SER HB2 . 19356 1 140 . 1 1 15 15 SER C C 13 172.919 0.0893 . 1 . 432 . . 15 SER C . 19356 1 141 . 1 1 15 15 SER CA C 13 57.625 0.13 . 1 . 434 . . 15 SER CA . 19356 1 142 . 1 1 15 15 SER CB C 13 65.585 0.132 . 1 . 435 . . 15 SER CB . 19356 1 143 . 1 1 15 15 SER N N 15 115.565 0.018 . 1 . 321 . . 15 SER N . 19356 1 144 . 1 1 16 16 GLY H H 1 8.403 0.004 . 1 . 96 . . 16 GLY H . 19356 1 145 . 1 1 16 16 GLY HA2 H 1 3.841 0.003 . 1 . 99 . . 16 GLY HA2 . 19356 1 146 . 1 1 16 16 GLY HA3 H 1 3.532 0.002 . 1 . 98 . . 16 GLY HA3 . 19356 1 147 . 1 1 16 16 GLY C C 13 174.306 0.0893 . 1 . 682 . . 16 GLY C . 19356 1 148 . 1 1 16 16 GLY CA C 13 45.575 0.12 . 1 . 433 . . 16 GLY CA . 19356 1 149 . 1 1 16 16 GLY N N 15 109.411 0.031 . 1 . 97 . . 16 GLY N . 19356 1 150 . 1 1 17 17 LEU H H 1 8.205 0.004 . 1 . 678 . . 17 LEU H . 19356 1 151 . 1 1 17 17 LEU HA H 1 3.800 0.003 . 1 . 683 . . 17 LEU HA . 19356 1 152 . 1 1 17 17 LEU HB2 H 1 1.244 0.006 . 1 . 767 . . 17 LEU HB2 . 19356 1 153 . 1 1 17 17 LEU HB3 H 1 1.383 0.003 . 1 . 766 . . 17 LEU HB3 . 19356 1 154 . 1 1 17 17 LEU HG H 1 1.212 0.013 . 1 . 768 . . 17 LEU HG . 19356 1 155 . 1 1 17 17 LEU HD11 H 1 0.641 0.002 . 1 . 770 . . 17 LEU HD11 . 19356 1 156 . 1 1 17 17 LEU HD12 H 1 0.641 0.002 . 1 . 770 . . 17 LEU HD12 . 19356 1 157 . 1 1 17 17 LEU HD13 H 1 0.641 0.002 . 1 . 770 . . 17 LEU HD13 . 19356 1 158 . 1 1 17 17 LEU HD21 H 1 0.698 0.004 . 1 . 769 . . 17 LEU HD21 . 19356 1 159 . 1 1 17 17 LEU HD22 H 1 0.698 0.004 . 1 . 769 . . 17 LEU HD22 . 19356 1 160 . 1 1 17 17 LEU HD23 H 1 0.698 0.004 . 1 . 769 . . 17 LEU HD23 . 19356 1 161 . 1 1 17 17 LEU C C 13 178.032 0.0893 . 1 . 686 . . 17 LEU C . 19356 1 162 . 1 1 17 17 LEU CA C 13 57.697 0.113 . 1 . 680 . . 17 LEU CA . 19356 1 163 . 1 1 17 17 LEU CB C 13 42.653 0.064 . 1 . 681 . . 17 LEU CB . 19356 1 164 . 1 1 17 17 LEU N N 15 125.153 0.025 . 1 . 679 . . 17 LEU N . 19356 1 165 . 1 1 18 18 TYR H H 1 7.948 0.012 . 1 . 228 . . 18 TYR H . 19356 1 166 . 1 1 18 18 TYR HA H 1 4.029 0.003 . 1 . 659 . . 18 TYR HA . 19356 1 167 . 1 1 18 18 TYR HB2 H 1 2.725 0.005 . 1 . 684 . . 18 TYR HB2 . 19356 1 168 . 1 1 18 18 TYR HB3 H 1 2.400 0.006 . 1 . 685 . . 18 TYR HB3 . 19356 1 169 . 1 1 18 18 TYR HD1 H 1 6.967 0.003 . 3 . 819 . . 18 TYR HD1 . 19356 1 170 . 1 1 18 18 TYR HD2 H 1 6.967 0.003 . 3 . 819 . . 18 TYR HD2 . 19356 1 171 . 1 1 18 18 TYR HE1 H 1 6.540 0.003 . 3 . 818 . . 18 TYR HE1 . 19356 1 172 . 1 1 18 18 TYR HE2 H 1 6.540 0.003 . 3 . 818 . . 18 TYR HE2 . 19356 1 173 . 1 1 18 18 TYR C C 13 176.640 0.0893 . 1 . 598 . . 18 TYR C . 19356 1 174 . 1 1 18 18 TYR CA C 13 55.625 0.084 . 1 . 538 . . 18 TYR CA . 19356 1 175 . 1 1 18 18 TYR CB C 13 34.988 0.13 . 1 . 597 . . 18 TYR CB . 19356 1 176 . 1 1 18 18 TYR N N 15 118.321 0.016 . 1 . 229 . . 18 TYR N . 19356 1 177 . 1 1 19 19 GLY H H 1 6.773 0.004 . 1 . 100 . . 19 GLY H . 19356 1 178 . 1 1 19 19 GLY HA2 H 1 3.535 0.002 . 1 . 102 . . 19 GLY HA2 . 19356 1 179 . 1 1 19 19 GLY HA3 H 1 3.399 0.008 . 1 . 101 . . 19 GLY HA3 . 19356 1 180 . 1 1 19 19 GLY C C 13 174.659 0.0893 . 1 . 425 . . 19 GLY C . 19356 1 181 . 1 1 19 19 GLY CA C 13 47.060 0.109 . 1 . 577 . . 19 GLY CA . 19356 1 182 . 1 1 19 19 GLY N N 15 105.732 0.046 . 1 . 347 . . 19 GLY N . 19356 1 183 . 1 1 20 20 THR H H 1 8.465 0.008 . 1 . 123 . . 20 THR H . 19356 1 184 . 1 1 20 20 THR HA H 1 4.344 0.004 . 1 . 126 . . 20 THR HA . 19356 1 185 . 1 1 20 20 THR HB H 1 3.797 0.004 . 1 . 125 . . 20 THR HB . 19356 1 186 . 1 1 20 20 THR HG21 H 1 0.980 0.005 . 1 . 124 . . 20 THR HG21 . 19356 1 187 . 1 1 20 20 THR HG22 H 1 0.980 0.005 . 1 . 124 . . 20 THR HG22 . 19356 1 188 . 1 1 20 20 THR HG23 H 1 0.980 0.005 . 1 . 124 . . 20 THR HG23 . 19356 1 189 . 1 1 20 20 THR C C 13 173.926 0.0893 . 1 . 402 . . 20 THR C . 19356 1 190 . 1 1 20 20 THR CA C 13 62.150 0.155 . 1 . 599 . . 20 THR CA . 19356 1 191 . 1 1 20 20 THR CB C 13 70.088 0.0893 . 1 . 600 . . 20 THR CB . 19356 1 192 . 1 1 20 20 THR N N 15 118.084 0.109 . 1 . 311 . . 20 THR N . 19356 1 193 . 1 1 21 21 ALA H H 1 8.698 0.004 . 1 . 84 . . 21 ALA H . 19356 1 194 . 1 1 21 21 ALA HA H 1 4.892 0.002 . 1 . 87 . . 21 ALA HA . 19356 1 195 . 1 1 21 21 ALA HB1 H 1 0.971 0.002 . 1 . 85 . . 21 ALA HB1 . 19356 1 196 . 1 1 21 21 ALA HB2 H 1 0.971 0.002 . 1 . 85 . . 21 ALA HB2 . 19356 1 197 . 1 1 21 21 ALA HB3 H 1 0.971 0.002 . 1 . 85 . . 21 ALA HB3 . 19356 1 198 . 1 1 21 21 ALA C C 13 178.072 0.0893 . 1 . 378 . . 21 ALA C . 19356 1 199 . 1 1 21 21 ALA CA C 13 53.283 0.0893 . 1 . 380 . . 21 ALA CA . 19356 1 200 . 1 1 21 21 ALA CB C 13 19.190 0.0893 . 1 . 379 . . 21 ALA CB . 19356 1 201 . 1 1 21 21 ALA N N 15 133.523 0.033 . 1 . 86 . . 21 ALA N . 19356 1 202 . 1 1 22 22 GLN H H 1 9.276 0.005 . 1 . 59 . . 22 GLN H . 19356 1 203 . 1 1 22 22 GLN HA H 1 4.895 0.004 . 1 . 61 . . 22 GLN HA . 19356 1 204 . 1 1 22 22 GLN HB2 H 1 1.562 0.002 . 1 . 64 . . 22 GLN HB2 . 19356 1 205 . 1 1 22 22 GLN HB3 H 1 1.840 0.003 . 1 . 763 . . 22 GLN HB3 . 19356 1 206 . 1 1 22 22 GLN HG2 H 1 1.911 0.008 . 1 . 63 . . 22 GLN HG2 . 19356 1 207 . 1 1 22 22 GLN HG3 H 1 2.082 0.002 . 1 . 62 . . 22 GLN HG3 . 19356 1 208 . 1 1 22 22 GLN HE21 H 1 7.419 0.007 . 1 . 842 . . 22 GLN HE21 . 19356 1 209 . 1 1 22 22 GLN HE22 H 1 6.706 0.001 . 1 . 843 . . 22 GLN HE22 . 19356 1 210 . 1 1 22 22 GLN C C 13 175.481 0.0893 . 1 . 398 . . 22 GLN C . 19356 1 211 . 1 1 22 22 GLN CA C 13 54.982 0.165 . 1 . 401 . . 22 GLN CA . 19356 1 212 . 1 1 22 22 GLN CB C 13 36.677 0.016 . 1 . 399 . . 22 GLN CB . 19356 1 213 . 1 1 22 22 GLN N N 15 122.431 0.019 . 1 . 60 . . 22 GLN N . 19356 1 214 . 1 1 23 23 CYS H H 1 8.787 0.004 . 1 . 18 . . 23 CYS H . 19356 1 215 . 1 1 23 23 CYS HA H 1 5.431 0.002 . 1 . 17 . . 23 CYS HA . 19356 1 216 . 1 1 23 23 CYS HB2 H 1 2.989 0.007 . 1 . 16 . . 23 CYS HB2 . 19356 1 217 . 1 1 23 23 CYS HB3 H 1 2.630 0.003 . 1 . 15 . . 23 CYS HB3 . 19356 1 218 . 1 1 23 23 CYS C C 13 174.714 0.0893 . 1 . 381 . . 23 CYS C . 19356 1 219 . 1 1 23 23 CYS CA C 13 52.672 0.123 . 1 . 384 . . 23 CYS CA . 19356 1 220 . 1 1 23 23 CYS CB C 13 37.912 0.015 . 1 . 400 . . 23 CYS CB . 19356 1 221 . 1 1 23 23 CYS N N 15 117.286 0.028 . 1 . 254 . . 23 CYS N . 19356 1 222 . 1 1 24 24 CYS H H 1 9.119 0.008 . 1 . 11 . . 24 CYS H . 19356 1 223 . 1 1 24 24 CYS HA H 1 5.671 0.003 . 1 . 12 . . 24 CYS HA . 19356 1 224 . 1 1 24 24 CYS HB2 H 1 2.748 0.005 . 1 . 13 . . 24 CYS HB2 . 19356 1 225 . 1 1 24 24 CYS HB3 H 1 2.566 0.007 . 1 . 14 . . 24 CYS HB3 . 19356 1 226 . 1 1 24 24 CYS C C 13 173.678 0.0893 . 1 . 391 . . 24 CYS C . 19356 1 227 . 1 1 24 24 CYS CA C 13 55.927 0.13 . 1 . 382 . . 24 CYS CA . 19356 1 228 . 1 1 24 24 CYS CB C 13 51.148 0.115 . 1 . 383 . . 24 CYS CB . 19356 1 229 . 1 1 24 24 CYS N N 15 118.287 0.023 . 1 . 70 . . 24 CYS N . 19356 1 230 . 1 1 25 25 ALA H H 1 8.857 0.004 . 1 . 80 . . 25 ALA H . 19356 1 231 . 1 1 25 25 ALA HA H 1 4.631 0.003 . 1 . 83 . . 25 ALA HA . 19356 1 232 . 1 1 25 25 ALA HB1 H 1 1.378 0.004 . 1 . 82 . . 25 ALA HB1 . 19356 1 233 . 1 1 25 25 ALA HB2 H 1 1.378 0.004 . 1 . 82 . . 25 ALA HB2 . 19356 1 234 . 1 1 25 25 ALA HB3 H 1 1.378 0.004 . 1 . 82 . . 25 ALA HB3 . 19356 1 235 . 1 1 25 25 ALA C C 13 176.712 0.0893 . 1 . 456 . . 25 ALA C . 19356 1 236 . 1 1 25 25 ALA CA C 13 50.702 0.183 . 1 . 392 . . 25 ALA CA . 19356 1 237 . 1 1 25 25 ALA CB C 13 21.909 0.032 . 1 . 393 . . 25 ALA CB . 19356 1 238 . 1 1 25 25 ALA N N 15 126.206 0.027 . 1 . 81 . . 25 ALA N . 19356 1 239 . 1 1 26 26 THR H H 1 8.283 0.005 . 1 . 105 . . 26 THR H . 19356 1 240 . 1 1 26 26 THR HA H 1 3.932 0.001 . 1 . 107 . . 26 THR HA . 19356 1 241 . 1 1 26 26 THR HB H 1 4.067 0.002 . 1 . 106 . . 26 THR HB . 19356 1 242 . 1 1 26 26 THR HG21 H 1 1.033 0.007 . 1 . 108 . . 26 THR HG21 . 19356 1 243 . 1 1 26 26 THR HG22 H 1 1.033 0.007 . 1 . 108 . . 26 THR HG22 . 19356 1 244 . 1 1 26 26 THR HG23 H 1 1.033 0.007 . 1 . 108 . . 26 THR HG23 . 19356 1 245 . 1 1 26 26 THR C C 13 173.902 0.0893 . 1 . 502 . . 26 THR C . 19356 1 246 . 1 1 26 26 THR CA C 13 63.575 0.135 . 1 . 458 . . 26 THR CA . 19356 1 247 . 1 1 26 26 THR CB C 13 69.358 0.031 . 1 . 457 . . 26 THR CB . 19356 1 248 . 1 1 26 26 THR N N 15 115.402 0.022 . 1 . 252 . . 26 THR N . 19356 1 249 . 1 1 27 27 ASP H H 1 8.092 0.006 . 1 . 235 . . 27 ASP H . 19356 1 250 . 1 1 27 27 ASP HA H 1 4.603 0.004 . 1 . 541 . . 27 ASP HA . 19356 1 251 . 1 1 27 27 ASP HB2 H 1 2.768 0.012 . 1 . 543 . . 27 ASP HB2 . 19356 1 252 . 1 1 27 27 ASP HB3 H 1 2.426 0.009 . 1 . 542 . . 27 ASP HB3 . 19356 1 253 . 1 1 27 27 ASP C C 13 175.654 0.0893 . 1 . 690 . . 27 ASP C . 19356 1 254 . 1 1 27 27 ASP CA C 13 52.456 0.0893 . 1 . 540 . . 27 ASP CA . 19356 1 255 . 1 1 27 27 ASP CB C 13 38.865 0.0893 . 1 . 503 . . 27 ASP CB . 19356 1 256 . 1 1 27 27 ASP N N 15 123.233 0.04 . 1 . 236 . . 27 ASP N . 19356 1 257 . 1 1 28 28 VAL H H 1 8.082 0.007 . 1 . 263 . . 28 VAL H . 19356 1 258 . 1 1 28 28 VAL HA H 1 3.886 0.002 . 1 . 687 . . 28 VAL HA . 19356 1 259 . 1 1 28 28 VAL HB H 1 2.032 0.005 . 1 . 688 . . 28 VAL HB . 19356 1 260 . 1 1 28 28 VAL HG11 H 1 0.808 0.002 . 1 . 689 . . 28 VAL HG11 . 19356 1 261 . 1 1 28 28 VAL HG12 H 1 0.808 0.002 . 1 . 689 . . 28 VAL HG12 . 19356 1 262 . 1 1 28 28 VAL HG13 H 1 0.808 0.002 . 1 . 689 . . 28 VAL HG13 . 19356 1 263 . 1 1 28 28 VAL C C 13 176.171 0.0893 . 1 . 693 . . 28 VAL C . 19356 1 264 . 1 1 28 28 VAL CA C 13 63.755 0.1 . 1 . 692 . . 28 VAL CA . 19356 1 265 . 1 1 28 28 VAL CB C 13 31.910 0.027 . 1 . 691 . . 28 VAL CB . 19356 1 266 . 1 1 28 28 VAL N N 15 121.843 0.046 . 1 . 264 . . 28 VAL N . 19356 1 267 . 1 1 29 29 LEU H H 1 7.661 0.023 . 1 . 367 . . 29 LEU H . 19356 1 268 . 1 1 29 29 LEU HA H 1 4.205 0.004 . 1 . 694 . . 29 LEU HA . 19356 1 269 . 1 1 29 29 LEU HB2 H 1 1.580 0.003 . 1 . 698 . . 29 LEU HB2 . 19356 1 270 . 1 1 29 29 LEU HG H 1 1.473 0.002 . 1 . 697 . . 29 LEU HG . 19356 1 271 . 1 1 29 29 LEU HD11 H 1 0.722 0.001 . 1 . 849 . . 29 LEU HD11 . 19356 1 272 . 1 1 29 29 LEU HD12 H 1 0.722 0.001 . 1 . 849 . . 29 LEU HD12 . 19356 1 273 . 1 1 29 29 LEU HD13 H 1 0.722 0.001 . 1 . 849 . . 29 LEU HD13 . 19356 1 274 . 1 1 29 29 LEU HD21 H 1 0.769 0.008 . 1 . 696 . . 29 LEU HD21 . 19356 1 275 . 1 1 29 29 LEU HD22 H 1 0.769 0.008 . 1 . 696 . . 29 LEU HD22 . 19356 1 276 . 1 1 29 29 LEU HD23 H 1 0.769 0.008 . 1 . 696 . . 29 LEU HD23 . 19356 1 277 . 1 1 29 29 LEU C C 13 177.427 0.0893 . 1 . 695 . . 29 LEU C . 19356 1 278 . 1 1 29 29 LEU CA C 13 55.411 0.124 . 1 . 575 . . 29 LEU CA . 19356 1 279 . 1 1 29 29 LEU CB C 13 42.213 0.055 . 1 . 576 . . 29 LEU CB . 19356 1 280 . 1 1 29 29 LEU N N 15 121.180 0.018 . 1 . 368 . . 29 LEU N . 19356 1 281 . 1 1 30 30 GLY H H 1 7.605 0.015 . 1 . 304 . . 30 GLY H . 19356 1 282 . 1 1 30 30 GLY HA2 H 1 3.870 0.001 . 1 . 703 . . 30 GLY HA2 . 19356 1 283 . 1 1 30 30 GLY HA3 H 1 3.805 0.002 . 1 . 704 . . 30 GLY HA3 . 19356 1 284 . 1 1 30 30 GLY C C 13 173.726 0.0893 . 1 . 699 . . 30 GLY C . 19356 1 285 . 1 1 30 30 GLY CA C 13 45.634 0.017 . 1 . 530 . . 30 GLY CA . 19356 1 286 . 1 1 30 30 GLY N N 15 108.466 0.027 . 1 . 305 . . 30 GLY N . 19356 1 287 . 1 1 31 31 VAL H H 1 7.654 0.01 . 1 . 257 . . 31 VAL H . 19356 1 288 . 1 1 31 31 VAL HA H 1 3.962 0.005 . 1 . 702 . . 31 VAL HA . 19356 1 289 . 1 1 31 31 VAL HB H 1 1.978 0.003 . 1 . 705 . . 31 VAL HB . 19356 1 290 . 1 1 31 31 VAL HG11 H 1 0.777 0.003 . 1 . 706 . . 31 VAL HG11 . 19356 1 291 . 1 1 31 31 VAL HG12 H 1 0.777 0.003 . 1 . 706 . . 31 VAL HG12 . 19356 1 292 . 1 1 31 31 VAL HG13 H 1 0.777 0.003 . 1 . 706 . . 31 VAL HG13 . 19356 1 293 . 1 1 31 31 VAL C C 13 175.940 0.0893 . 1 . 485 . . 31 VAL C . 19356 1 294 . 1 1 31 31 VAL CA C 13 62.743 0.02 . 1 . 700 . . 31 VAL CA . 19356 1 295 . 1 1 31 31 VAL CB C 13 32.553 0.065 . 1 . 701 . . 31 VAL CB . 19356 1 296 . 1 1 31 31 VAL N N 15 118.668 0.029 . 1 . 258 . . 31 VAL N . 19356 1 297 . 1 1 32 32 ALA H H 1 8.182 0.007 . 1 . 247 . . 32 ALA H . 19356 1 298 . 1 1 32 32 ALA HA H 1 4.163 0.002 . 1 . 708 . . 32 ALA HA . 19356 1 299 . 1 1 32 32 ALA HB1 H 1 1.241 0.006 . 1 . 707 . . 32 ALA HB1 . 19356 1 300 . 1 1 32 32 ALA HB2 H 1 1.241 0.006 . 1 . 707 . . 32 ALA HB2 . 19356 1 301 . 1 1 32 32 ALA HB3 H 1 1.241 0.006 . 1 . 707 . . 32 ALA HB3 . 19356 1 302 . 1 1 32 32 ALA C C 13 176.104 0.0893 . 1 . 712 . . 32 ALA C . 19356 1 303 . 1 1 32 32 ALA CA C 13 52.852 0.0893 . 1 . 486 . . 32 ALA CA . 19356 1 304 . 1 1 32 32 ALA CB C 13 18.483 0.013 . 1 . 487 . . 32 ALA CB . 19356 1 305 . 1 1 32 32 ALA N N 15 125.207 0.013 . 1 . 248 . . 32 ALA N . 19356 1 306 . 1 1 33 33 ASP H H 1 7.972 0.005 . 1 . 709 . . 33 ASP H . 19356 1 307 . 1 1 33 33 ASP HA H 1 5.143 0.003 . 1 . 31 . . 33 ASP HA . 19356 1 308 . 1 1 33 33 ASP HB2 H 1 2.595 0.004 . 1 . 30 . . 33 ASP HB2 . 19356 1 309 . 1 1 33 33 ASP HB3 H 1 2.470 0.006 . 1 . 29 . . 33 ASP HB3 . 19356 1 310 . 1 1 33 33 ASP C C 13 173.927 0.0893 . 1 . 464 . . 33 ASP C . 19356 1 311 . 1 1 33 33 ASP CA C 13 52.646 0.0893 . 1 . 674 . . 33 ASP CA . 19356 1 312 . 1 1 33 33 ASP CB C 13 41.531 0.114 . 1 . 711 . . 33 ASP CB . 19356 1 313 . 1 1 33 33 ASP N N 15 116.159 0.055 . 1 . 710 . . 33 ASP N . 19356 1 314 . 1 1 34 34 LEU H H 1 9.029 0.01 . 1 . 142 . . 34 LEU H . 19356 1 315 . 1 1 34 34 LEU HA H 1 4.719 0.002 . 1 . 144 . . 34 LEU HA . 19356 1 316 . 1 1 34 34 LEU HB2 H 1 1.309 0.006 . 1 . 209 . . 34 LEU HB2 . 19356 1 317 . 1 1 34 34 LEU HG H 1 1.637 0.001 . 1 . 210 . . 34 LEU HG . 19356 1 318 . 1 1 34 34 LEU HD11 H 1 0.699 0.002 . 1 . 578 . . 34 LEU HD11 . 19356 1 319 . 1 1 34 34 LEU HD12 H 1 0.699 0.002 . 1 . 578 . . 34 LEU HD12 . 19356 1 320 . 1 1 34 34 LEU HD13 H 1 0.699 0.002 . 1 . 578 . . 34 LEU HD13 . 19356 1 321 . 1 1 34 34 LEU HD21 H 1 0.619 0.003 . 1 . 820 . . 34 LEU HD21 . 19356 1 322 . 1 1 34 34 LEU HD22 H 1 0.619 0.003 . 1 . 820 . . 34 LEU HD22 . 19356 1 323 . 1 1 34 34 LEU HD23 H 1 0.619 0.003 . 1 . 820 . . 34 LEU HD23 . 19356 1 324 . 1 1 34 34 LEU C C 13 175.023 0.0893 . 1 . 415 . . 34 LEU C . 19356 1 325 . 1 1 34 34 LEU CA C 13 53.515 0.198 . 1 . 418 . . 34 LEU CA . 19356 1 326 . 1 1 34 34 LEU CB C 13 46.334 0.006 . 1 . 417 . . 34 LEU CB . 19356 1 327 . 1 1 34 34 LEU CD2 C 13 23.724 0.0893 . 1 . 852 . . 34 LEU CD2 . 19356 1 328 . 1 1 34 34 LEU N N 15 121.125 0.031 . 1 . 143 . . 34 LEU N . 19356 1 329 . 1 1 35 35 ASP H H 1 8.560 0.015 . 1 . 26 . . 35 ASP H . 19356 1 330 . 1 1 35 35 ASP HA H 1 5.200 0.005 . 1 . 27 . . 35 ASP HA . 19356 1 331 . 1 1 35 35 ASP HB2 H 1 2.369 0.001 . 1 . 28 . . 35 ASP HB2 . 19356 1 332 . 1 1 35 35 ASP HB3 H 1 2.371 0.004 . 1 . 713 . . 35 ASP HB3 . 19356 1 333 . 1 1 35 35 ASP C C 13 175.654 0.0893 . 1 . 714 . . 35 ASP C . 19356 1 334 . 1 1 35 35 ASP CA C 13 52.017 0.0893 . 1 . 419 . . 35 ASP CA . 19356 1 335 . 1 1 35 35 ASP CB C 13 39.036 0.0893 . 1 . 416 . . 35 ASP CB . 19356 1 336 . 1 1 35 35 ASP N N 15 119.432 0.017 . 1 . 335 . . 35 ASP N . 19356 1 337 . 1 1 36 36 CYS H H 1 9.252 0.012 . 1 . 373 . . 36 CYS H . 19356 1 338 . 1 1 36 36 CYS HA H 1 5.588 0.003 . 1 . 19 . . 36 CYS HA . 19356 1 339 . 1 1 36 36 CYS HB2 H 1 3.168 0.009 . 1 . 21 . . 36 CYS HB2 . 19356 1 340 . 1 1 36 36 CYS HB3 H 1 2.638 0.002 . 1 . 20 . . 36 CYS HB3 . 19356 1 341 . 1 1 36 36 CYS C C 13 172.197 0.0893 . 1 . 387 . . 36 CYS C . 19356 1 342 . 1 1 36 36 CYS CA C 13 56.500 0.0893 . 1 . 389 . . 36 CYS CA . 19356 1 343 . 1 1 36 36 CYS CB C 13 47.688 0.0893 . 1 . 390 . . 36 CYS CB . 19356 1 344 . 1 1 36 36 CYS N N 15 123.732 0.013 . 1 . 374 . . 36 CYS N . 19356 1 345 . 1 1 37 37 ALA H H 1 8.971 0.005 . 1 . 76 . . 37 ALA H . 19356 1 346 . 1 1 37 37 ALA HA H 1 4.622 0.003 . 1 . 79 . . 37 ALA HA . 19356 1 347 . 1 1 37 37 ALA HB1 H 1 1.261 0.004 . 1 . 78 . . 37 ALA HB1 . 19356 1 348 . 1 1 37 37 ALA HB2 H 1 1.261 0.004 . 1 . 78 . . 37 ALA HB2 . 19356 1 349 . 1 1 37 37 ALA HB3 H 1 1.261 0.004 . 1 . 78 . . 37 ALA HB3 . 19356 1 350 . 1 1 37 37 ALA C C 13 176.427 0.0893 . 1 . 441 . . 37 ALA C . 19356 1 351 . 1 1 37 37 ALA CA C 13 51.080 0.155 . 1 . 385 . . 37 ALA CA . 19356 1 352 . 1 1 37 37 ALA CB C 13 23.072 0.129 . 1 . 386 . . 37 ALA CB . 19356 1 353 . 1 1 37 37 ALA N N 15 123.499 0.015 . 1 . 77 . . 37 ALA N . 19356 1 354 . 1 1 38 38 ASN H H 1 8.392 0.008 . 1 . 118 . . 38 ASN H . 19356 1 355 . 1 1 38 38 ASN HA H 1 4.706 0.001 . 1 . 119 . . 38 ASN HA . 19356 1 356 . 1 1 38 38 ASN HB2 H 1 2.640 0.006 . 1 . 758 . . 38 ASN HB2 . 19356 1 357 . 1 1 38 38 ASN HB3 H 1 2.524 0.004 . 1 . 757 . . 38 ASN HB3 . 19356 1 358 . 1 1 38 38 ASN HD21 H 1 7.250 0.008 . 1 . 222 . . 38 ASN HD21 . 19356 1 359 . 1 1 38 38 ASN HD22 H 1 6.364 0.002 . 1 . 223 . . 38 ASN HD22 . 19356 1 360 . 1 1 38 38 ASN CA C 13 52.010 0.0893 . 1 . 440 . . 38 ASN CA . 19356 1 361 . 1 1 38 38 ASN CB C 13 37.237 0.0893 . 1 . 442 . . 38 ASN CB . 19356 1 362 . 1 1 38 38 ASN N N 15 119.022 0.031 . 1 . 314 . . 38 ASN N . 19356 1 363 . 1 1 38 38 ASN ND2 N 15 109.913 0.024 . 1 . 359 . . 38 ASN ND2 . 19356 1 364 . 1 1 39 39 PRO HA H 1 4.897 0.002 . 1 . 780 . . 39 PRO HA . 19356 1 365 . 1 1 39 39 PRO HB2 H 1 2.080 0.006 . 1 . 781 . . 39 PRO HB2 . 19356 1 366 . 1 1 39 39 PRO HB3 H 1 2.204 0.003 . 1 . 853 . . 39 PRO HB3 . 19356 1 367 . 1 1 39 39 PRO HG2 H 1 1.839 0.003 . 1 . 783 . . 39 PRO HG2 . 19356 1 368 . 1 1 39 39 PRO HG3 H 1 1.914 0.004 . 1 . 782 . . 39 PRO HG3 . 19356 1 369 . 1 1 39 39 PRO HD2 H 1 3.461 0.001 . 1 . 851 . . 39 PRO HD2 . 19356 1 370 . 1 1 39 39 PRO HD3 H 1 3.948 0.002 . 1 . 850 . . 39 PRO HD3 . 19356 1 371 . 1 1 40 40 PRO HA H 1 4.369 0.007 . 1 . 654 . . 40 PRO HA . 19356 1 372 . 1 1 40 40 PRO HB2 H 1 1.970 0.004 . 1 . 656 . . 40 PRO HB2 . 19356 1 373 . 1 1 40 40 PRO HB3 H 1 2.096 0.001 . 1 . 655 . . 40 PRO HB3 . 19356 1 374 . 1 1 40 40 PRO HG2 H 1 1.778 0.001 . 1 . 827 . . 40 PRO HG2 . 19356 1 375 . 1 1 40 40 PRO HG3 H 1 1.897 0.00493 . 1 . 829 . . 40 PRO HG3 . 19356 1 376 . 1 1 40 40 PRO HD2 H 1 3.299 0.002 . 1 . 828 . . 40 PRO HD2 . 19356 1 377 . 1 1 40 40 PRO C C 13 175.117 0.0893 . 1 . 560 . . 40 PRO C . 19356 1 378 . 1 1 40 40 PRO CA C 13 63.692 0.0893 . 1 . 559 . . 40 PRO CA . 19356 1 379 . 1 1 40 40 PRO CB C 13 31.540 0.0893 . 1 . 561 . . 40 PRO CB . 19356 1 380 . 1 1 41 41 ALA H H 1 7.437 0.004 . 1 . 249 . . 41 ALA H . 19356 1 381 . 1 1 41 41 ALA HA H 1 4.319 0.006 . 1 . 562 . . 41 ALA HA . 19356 1 382 . 1 1 41 41 ALA HB1 H 1 1.275 0.002 . 1 . 563 . . 41 ALA HB1 . 19356 1 383 . 1 1 41 41 ALA HB2 H 1 1.275 0.002 . 1 . 563 . . 41 ALA HB2 . 19356 1 384 . 1 1 41 41 ALA HB3 H 1 1.275 0.002 . 1 . 563 . . 41 ALA HB3 . 19356 1 385 . 1 1 41 41 ALA C C 13 177.008 0.0893 . 1 . 558 . . 41 ALA C . 19356 1 386 . 1 1 41 41 ALA CA C 13 52.049 0.172 . 1 . 557 . . 41 ALA CA . 19356 1 387 . 1 1 41 41 ALA CB C 13 21.296 0.048 . 1 . 556 . . 41 ALA CB . 19356 1 388 . 1 1 41 41 ALA N N 15 121.210 0.016 . 1 . 250 . . 41 ALA N . 19356 1 389 . 1 1 42 42 THR H H 1 7.722 0.007 . 1 . 274 . . 42 THR H . 19356 1 390 . 1 1 42 42 THR HA H 1 4.040 0.002 . 1 . 565 . . 42 THR HA . 19356 1 391 . 1 1 42 42 THR HB H 1 3.980 0.005 . 1 . 564 . . 42 THR HB . 19356 1 392 . 1 1 42 42 THR HG21 H 1 1.049 0.002 . 1 . 566 . . 42 THR HG21 . 19356 1 393 . 1 1 42 42 THR HG22 H 1 1.049 0.002 . 1 . 566 . . 42 THR HG22 . 19356 1 394 . 1 1 42 42 THR HG23 H 1 1.049 0.002 . 1 . 566 . . 42 THR HG23 . 19356 1 395 . 1 1 42 42 THR C C 13 174.516 0.0893 . 1 . 472 . . 42 THR C . 19356 1 396 . 1 1 42 42 THR CA C 13 62.266 0.129 . 1 . 474 . . 42 THR CA . 19356 1 397 . 1 1 42 42 THR CB C 13 69.245 0.097 . 1 . 473 . . 42 THR CB . 19356 1 398 . 1 1 42 42 THR N N 15 112.626 0.027 . 1 . 275 . . 42 THR N . 19356 1 399 . 1 1 43 43 LEU H H 1 8.241 0.007 . 1 . 57 . . 43 LEU H . 19356 1 400 . 1 1 43 43 LEU HA H 1 4.218 0.004 . 1 . 170 . . 43 LEU HA . 19356 1 401 . 1 1 43 43 LEU HB2 H 1 1.752 0.005 . 1 . 56 . . 43 LEU HB2 . 19356 1 402 . 1 1 43 43 LEU HB3 H 1 1.030 0.004 . 1 . 54 . . 43 LEU HB3 . 19356 1 403 . 1 1 43 43 LEU HG H 1 1.532 0.004 . 1 . 55 . . 43 LEU HG . 19356 1 404 . 1 1 43 43 LEU HD11 H 1 0.254 0.003 . 1 . 52 . . 43 LEU HD11 . 19356 1 405 . 1 1 43 43 LEU HD12 H 1 0.254 0.003 . 1 . 52 . . 43 LEU HD12 . 19356 1 406 . 1 1 43 43 LEU HD13 H 1 0.254 0.003 . 1 . 52 . . 43 LEU HD13 . 19356 1 407 . 1 1 43 43 LEU HD21 H 1 0.527 0.002 . 1 . 53 . . 43 LEU HD21 . 19356 1 408 . 1 1 43 43 LEU HD22 H 1 0.527 0.002 . 1 . 53 . . 43 LEU HD22 . 19356 1 409 . 1 1 43 43 LEU HD23 H 1 0.527 0.002 . 1 . 53 . . 43 LEU HD23 . 19356 1 410 . 1 1 43 43 LEU C C 13 177.224 0.0893 . 1 . 455 . . 43 LEU C . 19356 1 411 . 1 1 43 43 LEU CA C 13 54.850 0.167 . 1 . 475 . . 43 LEU CA . 19356 1 412 . 1 1 43 43 LEU CB C 13 42.829 0.061 . 1 . 476 . . 43 LEU CB . 19356 1 413 . 1 1 43 43 LEU CG C 13 29.219 0.0893 . 1 . 832 . . 43 LEU CG . 19356 1 414 . 1 1 43 43 LEU CD1 C 13 25.171 0.0893 . 1 . 816 . . 43 LEU CD1 . 19356 1 415 . 1 1 43 43 LEU CD2 C 13 23.506 0.0893 . 1 . 817 . . 43 LEU CD2 . 19356 1 416 . 1 1 43 43 LEU N N 15 124.996 0.02 . 1 . 169 . . 43 LEU N . 19356 1 417 . 1 1 44 44 ALA H H 1 8.307 0.027 . 1 . 318 . . 44 ALA H . 19356 1 418 . 1 1 44 44 ALA HA H 1 3.994 0.002 . 1 . 567 . . 44 ALA HA . 19356 1 419 . 1 1 44 44 ALA HB1 H 1 1.064 0.003 . 1 . 568 . . 44 ALA HB1 . 19356 1 420 . 1 1 44 44 ALA HB2 H 1 1.064 0.003 . 1 . 568 . . 44 ALA HB2 . 19356 1 421 . 1 1 44 44 ALA HB3 H 1 1.064 0.003 . 1 . 568 . . 44 ALA HB3 . 19356 1 422 . 1 1 44 44 ALA C C 13 176.952 0.0893 . 1 . 631 . . 44 ALA C . 19356 1 423 . 1 1 44 44 ALA CA C 13 54.760 0.0893 . 1 . 454 . . 44 ALA CA . 19356 1 424 . 1 1 44 44 ALA CB C 13 19.858 0.0893 . 1 . 453 . . 44 ALA CB . 19356 1 425 . 1 1 44 44 ALA N N 15 122.880 0.029 . 1 . 319 . . 44 ALA N . 19356 1 426 . 1 1 45 45 ASN H H 1 7.562 0.008 . 1 . 179 . . 45 ASN H . 19356 1 427 . 1 1 45 45 ASN HA H 1 3.201 0.003 . 1 . 628 . . 45 ASN HA . 19356 1 428 . 1 1 45 45 ASN HB2 H 1 2.979 0.004 . 1 . 629 . . 45 ASN HB2 . 19356 1 429 . 1 1 45 45 ASN HB3 H 1 2.704 0.005 . 1 . 630 . . 45 ASN HB3 . 19356 1 430 . 1 1 45 45 ASN HD21 H 1 7.367 0.005 . 1 . 372 . . 45 ASN HD21 . 19356 1 431 . 1 1 45 45 ASN HD22 H 1 6.735 0.003 . 1 . 306 . . 45 ASN HD22 . 19356 1 432 . 1 1 45 45 ASN C C 13 174.939 0.0893 . 1 . 467 . . 45 ASN C . 19356 1 433 . 1 1 45 45 ASN CA C 13 51.962 0.12 . 1 . 469 . . 45 ASN CA . 19356 1 434 . 1 1 45 45 ASN CB C 13 38.677 0.08 . 1 . 470 . . 45 ASN CB . 19356 1 435 . 1 1 45 45 ASN N N 15 109.900 0.04 . 1 . 232 . . 45 ASN N . 19356 1 436 . 1 1 45 45 ASN ND2 N 15 114.566 0.014 . 1 . 307 . . 45 ASN ND2 . 19356 1 437 . 1 1 46 46 ALA H H 1 8.254 0.006 . 1 . 272 . . 46 ALA H . 19356 1 438 . 1 1 46 46 ALA HA H 1 4.238 0.007 . 1 . 579 . . 46 ALA HA . 19356 1 439 . 1 1 46 46 ALA HB1 H 1 1.356 0.003 . 1 . 580 . . 46 ALA HB1 . 19356 1 440 . 1 1 46 46 ALA HB2 H 1 1.356 0.003 . 1 . 580 . . 46 ALA HB2 . 19356 1 441 . 1 1 46 46 ALA HB3 H 1 1.356 0.003 . 1 . 580 . . 46 ALA HB3 . 19356 1 442 . 1 1 46 46 ALA C C 13 179.488 0.0893 . 1 . 523 . . 46 ALA C . 19356 1 443 . 1 1 46 46 ALA CA C 13 55.920 0.103 . 1 . 468 . . 46 ALA CA . 19356 1 444 . 1 1 46 46 ALA CB C 13 18.566 0.123 . 1 . 471 . . 46 ALA CB . 19356 1 445 . 1 1 46 46 ALA N N 15 123.251 0.021 . 1 . 273 . . 46 ALA N . 19356 1 446 . 1 1 47 47 THR H H 1 7.860 0.005 . 1 . 338 . . 47 THR H . 19356 1 447 . 1 1 47 47 THR HA H 1 3.989 0.004 . 1 . 582 . . 47 THR HA . 19356 1 448 . 1 1 47 47 THR HB H 1 3.854 0.001 . 1 . 581 . . 47 THR HB . 19356 1 449 . 1 1 47 47 THR HG21 H 1 1.054 0.005 . 1 . 583 . . 47 THR HG21 . 19356 1 450 . 1 1 47 47 THR HG22 H 1 1.054 0.005 . 1 . 583 . . 47 THR HG22 . 19356 1 451 . 1 1 47 47 THR HG23 H 1 1.054 0.005 . 1 . 583 . . 47 THR HG23 . 19356 1 452 . 1 1 47 47 THR C C 13 177.094 0.0893 . 1 . 450 . . 47 THR C . 19356 1 453 . 1 1 47 47 THR CA C 13 66.110 0.121 . 1 . 449 . . 47 THR CA . 19356 1 454 . 1 1 47 47 THR CB C 13 68.619 0.103 . 1 . 448 . . 47 THR CB . 19356 1 455 . 1 1 47 47 THR N N 15 113.009 0.029 . 1 . 339 . . 47 THR N . 19356 1 456 . 1 1 48 48 HIS H H 1 8.341 0.006 . 1 . 127 . . 48 HIS H . 19356 1 457 . 1 1 48 48 HIS HA H 1 4.575 0.001 . 1 . 128 . . 48 HIS HA . 19356 1 458 . 1 1 48 48 HIS HB2 H 1 3.368 0.009 . 1 . 129 . . 48 HIS HB2 . 19356 1 459 . 1 1 48 48 HIS HB3 H 1 3.041 0.005 . 1 . 130 . . 48 HIS HB3 . 19356 1 460 . 1 1 48 48 HIS HD2 H 1 7.259 0.001 . 1 . 844 . . 48 HIS HD2 . 19356 1 461 . 1 1 48 48 HIS HE1 H 1 8.468 0.001 . 1 . 845 . . 48 HIS HE1 . 19356 1 462 . 1 1 48 48 HIS C C 13 177.395 0.0893 . 1 . 459 . . 48 HIS C . 19356 1 463 . 1 1 48 48 HIS CA C 13 58.355 0.042 . 1 . 446 . . 48 HIS CA . 19356 1 464 . 1 1 48 48 HIS CB C 13 28.175 0.107 . 1 . 447 . . 48 HIS CB . 19356 1 465 . 1 1 48 48 HIS N N 15 119.700 0.022 . 1 . 246 . . 48 HIS N . 19356 1 466 . 1 1 49 49 PHE H H 1 8.281 0.005 . 1 . 230 . . 49 PHE H . 19356 1 467 . 1 1 49 49 PHE HA H 1 4.697 0.001 . 1 . 584 . . 49 PHE HA . 19356 1 468 . 1 1 49 49 PHE HB2 H 1 3.717 0.009 . 1 . 585 . . 49 PHE HB2 . 19356 1 469 . 1 1 49 49 PHE HB3 H 1 3.296 0.005 . 1 . 586 . . 49 PHE HB3 . 19356 1 470 . 1 1 49 49 PHE HD1 H 1 6.965 0.003 . 3 . 201 . . 49 PHE HD1 . 19356 1 471 . 1 1 49 49 PHE HD2 H 1 6.965 0.003 . 3 . 201 . . 49 PHE HD2 . 19356 1 472 . 1 1 49 49 PHE HE1 H 1 7.546 0.003 . 3 . 200 . . 49 PHE HE1 . 19356 1 473 . 1 1 49 49 PHE HE2 H 1 7.546 0.003 . 3 . 200 . . 49 PHE HE2 . 19356 1 474 . 1 1 49 49 PHE HZ H 1 7.358 0.003 . 1 . 202 . . 49 PHE HZ . 19356 1 475 . 1 1 49 49 PHE C C 13 176.454 0.0893 . 1 . 499 . . 49 PHE C . 19356 1 476 . 1 1 49 49 PHE CA C 13 58.114 0.121 . 1 . 460 . . 49 PHE CA . 19356 1 477 . 1 1 49 49 PHE CB C 13 38.264 0.042 . 1 . 461 . . 49 PHE CB . 19356 1 478 . 1 1 49 49 PHE N N 15 124.515 0.02 . 1 . 231 . . 49 PHE N . 19356 1 479 . 1 1 50 50 GLU H H 1 8.131 0.006 . 1 . 324 . . 50 GLU H . 19356 1 480 . 1 1 50 50 GLU HA H 1 3.756 0.006 . 1 . 587 . . 50 GLU HA . 19356 1 481 . 1 1 50 50 GLU HB2 H 1 2.040 0.002 . 1 . 591 . . 50 GLU HB2 . 19356 1 482 . 1 1 50 50 GLU HB3 H 1 2.100 0.002 . 1 . 590 . . 50 GLU HB3 . 19356 1 483 . 1 1 50 50 GLU HG2 H 1 2.340 0.003 . 1 . 589 . . 50 GLU HG2 . 19356 1 484 . 1 1 50 50 GLU HG3 H 1 2.383 0.006 . 1 . 588 . . 50 GLU HG3 . 19356 1 485 . 1 1 50 50 GLU C C 13 179.004 0.0893 . 1 . 426 . . 50 GLU C . 19356 1 486 . 1 1 50 50 GLU CA C 13 59.311 0.107 . 1 . 500 . . 50 GLU CA . 19356 1 487 . 1 1 50 50 GLU CB C 13 27.723 0.065 . 1 . 501 . . 50 GLU CB . 19356 1 488 . 1 1 50 50 GLU N N 15 117.736 0.028 . 1 . 325 . . 50 GLU N . 19356 1 489 . 1 1 51 51 SER H H 1 8.453 0.007 . 1 . 362 . . 51 SER H . 19356 1 490 . 1 1 51 51 SER HA H 1 4.086 0.003 . 1 . 569 . . 51 SER HA . 19356 1 491 . 1 1 51 51 SER HB2 H 1 3.807 0.008 . 1 . 570 . . 51 SER HB2 . 19356 1 492 . 1 1 51 51 SER C C 13 177.154 0.0893 . 1 . 747 . . 51 SER C . 19356 1 493 . 1 1 51 51 SER CA C 13 61.698 0.0893 . 1 . 427 . . 51 SER CA . 19356 1 494 . 1 1 51 51 SER CB C 13 62.578 0.0893 . 1 . 428 . . 51 SER CB . 19356 1 495 . 1 1 51 51 SER N N 15 115.107 0.028 . 1 . 363 . . 51 SER N . 19356 1 496 . 1 1 52 52 THR H H 1 8.216 0.004 . 1 . 268 . . 52 THR H . 19356 1 497 . 1 1 52 52 THR HA H 1 3.933 0.002 . 1 . 746 . . 52 THR HA . 19356 1 498 . 1 1 52 52 THR HB H 1 4.328 0.004 . 1 . 745 . . 52 THR HB . 19356 1 499 . 1 1 52 52 THR HG21 H 1 1.130 0.003 . 1 . 743 . . 52 THR HG21 . 19356 1 500 . 1 1 52 52 THR HG22 H 1 1.130 0.003 . 1 . 743 . . 52 THR HG22 . 19356 1 501 . 1 1 52 52 THR HG23 H 1 1.130 0.003 . 1 . 743 . . 52 THR HG23 . 19356 1 502 . 1 1 52 52 THR C C 13 176.480 0.0893 . 1 . 724 . . 52 THR C . 19356 1 503 . 1 1 52 52 THR CA C 13 67.192 0.0893 . 1 . 726 . . 52 THR CA . 19356 1 504 . 1 1 52 52 THR CB C 13 68.846 0.0893 . 1 . 725 . . 52 THR CB . 19356 1 505 . 1 1 52 52 THR N N 15 120.836 0.018 . 1 . 269 . . 52 THR N . 19356 1 506 . 1 1 53 53 CYS H H 1 7.432 0.004 . 1 . 166 . . 53 CYS H . 19356 1 507 . 1 1 53 53 CYS HA H 1 4.471 0.004 . 1 . 744 . . 53 CYS HA . 19356 1 508 . 1 1 53 53 CYS HB2 H 1 2.433 0.004 . 1 . 167 . . 53 CYS HB2 . 19356 1 509 . 1 1 53 53 CYS HB3 H 1 2.349 0.003 . 1 . 168 . . 53 CYS HB3 . 19356 1 510 . 1 1 53 53 CYS C C 13 177.175 0.0893 . 1 . 420 . . 53 CYS C . 19356 1 511 . 1 1 53 53 CYS CA C 13 54.547 0.064 . 1 . 534 . . 53 CYS CA . 19356 1 512 . 1 1 53 53 CYS CB C 13 34.245 0.046 . 1 . 535 . . 53 CYS CB . 19356 1 513 . 1 1 53 53 CYS N N 15 116.401 0.024 . 1 . 310 . . 53 CYS N . 19356 1 514 . 1 1 54 54 ALA H H 1 8.533 0.007 . 1 . 145 . . 54 ALA H . 19356 1 515 . 1 1 54 54 ALA HA H 1 4.274 0.003 . 1 . 147 . . 54 ALA HA . 19356 1 516 . 1 1 54 54 ALA HB1 H 1 1.393 0.003 . 1 . 148 . . 54 ALA HB1 . 19356 1 517 . 1 1 54 54 ALA HB2 H 1 1.393 0.003 . 1 . 148 . . 54 ALA HB2 . 19356 1 518 . 1 1 54 54 ALA HB3 H 1 1.393 0.003 . 1 . 148 . . 54 ALA HB3 . 19356 1 519 . 1 1 54 54 ALA C C 13 181.245 0.0893 . 1 . 721 . . 54 ALA C . 19356 1 520 . 1 1 54 54 ALA CA C 13 55.379 0.09 . 1 . 422 . . 54 ALA CA . 19356 1 521 . 1 1 54 54 ALA CB C 13 18.166 0.079 . 1 . 421 . . 54 ALA CB . 19356 1 522 . 1 1 54 54 ALA N N 15 124.634 0.021 . 1 . 146 . . 54 ALA N . 19356 1 523 . 1 1 55 55 ALA H H 1 7.745 0.006 . 1 . 331 . . 55 ALA H . 19356 1 524 . 1 1 55 55 ALA HA H 1 4.088 0.003 . 1 . 722 . . 55 ALA HA . 19356 1 525 . 1 1 55 55 ALA HB1 H 1 1.465 0.003 . 1 . 723 . . 55 ALA HB1 . 19356 1 526 . 1 1 55 55 ALA HB2 H 1 1.465 0.003 . 1 . 723 . . 55 ALA HB2 . 19356 1 527 . 1 1 55 55 ALA HB3 H 1 1.465 0.003 . 1 . 723 . . 55 ALA HB3 . 19356 1 528 . 1 1 55 55 ALA C C 13 179.001 0.0893 . 1 . 728 . . 55 ALA C . 19356 1 529 . 1 1 55 55 ALA CA C 13 54.775 0.056 . 1 . 720 . . 55 ALA CA . 19356 1 530 . 1 1 55 55 ALA CB C 13 18.548 0.149 . 1 . 719 . . 55 ALA CB . 19356 1 531 . 1 1 55 55 ALA N N 15 121.427 0.016 . 1 . 332 . . 55 ALA N . 19356 1 532 . 1 1 56 56 ILE H H 1 6.990 0.005 . 1 . 336 . . 56 ILE H . 19356 1 533 . 1 1 56 56 ILE HA H 1 4.535 0.003 . 1 . 727 . . 56 ILE HA . 19356 1 534 . 1 1 56 56 ILE HB H 1 2.161 0.003 . 1 . 774 . . 56 ILE HB . 19356 1 535 . 1 1 56 56 ILE HG12 H 1 1.213 0.008 . 1 . 777 . . 56 ILE HG12 . 19356 1 536 . 1 1 56 56 ILE HG21 H 1 0.803 0.003 . 1 . 775 . . 56 ILE HG21 . 19356 1 537 . 1 1 56 56 ILE HG22 H 1 0.803 0.003 . 1 . 775 . . 56 ILE HG22 . 19356 1 538 . 1 1 56 56 ILE HG23 H 1 0.803 0.003 . 1 . 775 . . 56 ILE HG23 . 19356 1 539 . 1 1 56 56 ILE HD11 H 1 0.705 0.006 . 1 . 776 . . 56 ILE HD11 . 19356 1 540 . 1 1 56 56 ILE HD12 H 1 0.705 0.006 . 1 . 776 . . 56 ILE HD12 . 19356 1 541 . 1 1 56 56 ILE HD13 H 1 0.705 0.006 . 1 . 776 . . 56 ILE HD13 . 19356 1 542 . 1 1 56 56 ILE C C 13 176.196 0.0893 . 1 . 603 . . 56 ILE C . 19356 1 543 . 1 1 56 56 ILE CA C 13 60.529 0.186 . 1 . 605 . . 56 ILE CA . 19356 1 544 . 1 1 56 56 ILE CB C 13 37.681 0.0893 . 1 . 604 . . 56 ILE CB . 19356 1 545 . 1 1 56 56 ILE CG2 C 13 17.955 0.0893 . 1 . 838 . . 56 ILE CG2 . 19356 1 546 . 1 1 56 56 ILE CD1 C 13 12.721 0.0893 . 1 . 833 . . 56 ILE CD1 . 19356 1 547 . 1 1 56 56 ILE N N 15 108.656 0.042 . 1 . 337 . . 56 ILE N . 19356 1 548 . 1 1 57 57 GLY H H 1 7.772 0.005 . 1 . 90 . . 57 GLY H . 19356 1 549 . 1 1 57 57 GLY HA2 H 1 3.943 0.005 . 1 . 92 . . 57 GLY HA2 . 19356 1 550 . 1 1 57 57 GLY HA3 H 1 3.734 0.006 . 1 . 93 . . 57 GLY HA3 . 19356 1 551 . 1 1 57 57 GLY C C 13 174.849 0.0893 . 1 . 524 . . 57 GLY C . 19356 1 552 . 1 1 57 57 GLY CA C 13 46.388 0.111 . 1 . 601 . . 57 GLY CA . 19356 1 553 . 1 1 57 57 GLY N N 15 109.651 0.036 . 1 . 91 . . 57 GLY N . 19356 1 554 . 1 1 58 58 GLN H H 1 7.832 0.005 . 1 . 295 . . 58 GLN H . 19356 1 555 . 1 1 58 58 GLN HA H 1 4.453 0.001 . 1 . 602 . . 58 GLN HA . 19356 1 556 . 1 1 58 58 GLN HB2 H 1 1.413 0.007 . 1 . 651 . . 58 GLN HB2 . 19356 1 557 . 1 1 58 58 GLN HB3 H 1 1.878 0.011 . 1 . 764 . . 58 GLN HB3 . 19356 1 558 . 1 1 58 58 GLN HG2 H 1 2.175 0.005 . 1 . 652 . . 58 GLN HG2 . 19356 1 559 . 1 1 58 58 GLN HG3 H 1 1.828 0.001 . 1 . 653 . . 58 GLN HG3 . 19356 1 560 . 1 1 58 58 GLN HE21 H 1 6.502 0.003 . 1 . 733 . . 58 GLN HE21 . 19356 1 561 . 1 1 58 58 GLN HE22 H 1 6.282 0.005 . 1 . 734 . . 58 GLN HE22 . 19356 1 562 . 1 1 58 58 GLN C C 13 174.130 0.0893 . 1 . 413 . . 58 GLN C . 19356 1 563 . 1 1 58 58 GLN CA C 13 55.016 0.105 . 1 . 525 . . 58 GLN CA . 19356 1 564 . 1 1 58 58 GLN CB C 13 32.675 0.0893 . 1 . 526 . . 58 GLN CB . 19356 1 565 . 1 1 58 58 GLN N N 15 119.658 0.029 . 1 . 296 . . 58 GLN N . 19356 1 566 . 1 1 58 58 GLN NE2 N 15 110.327 0.022 . 1 . 735 . . 58 GLN NE2 . 19356 1 567 . 1 1 59 59 ARG H H 1 8.567 0.005 . 1 . 158 . . 59 ARG H . 19356 1 568 . 1 1 59 59 ARG HA H 1 4.585 0.007 . 1 . 159 . . 59 ARG HA . 19356 1 569 . 1 1 59 59 ARG HB2 H 1 1.559 0.004 . 1 . 173 . . 59 ARG HB2 . 19356 1 570 . 1 1 59 59 ARG HG2 H 1 1.440 0.006 . 1 . 172 . . 59 ARG HG2 . 19356 1 571 . 1 1 59 59 ARG HD2 H 1 3.019 0.004 . 1 . 211 . . 59 ARG HD2 . 19356 1 572 . 1 1 59 59 ARG HD3 H 1 2.945 0.003 . 1 . 212 . . 59 ARG HD3 . 19356 1 573 . 1 1 59 59 ARG HE H 1 6.923 0.009 . 1 . 348 . . 59 ARG HE . 19356 1 574 . 1 1 59 59 ARG C C 13 175.786 0.0893 . 1 . 548 . . 59 ARG C . 19356 1 575 . 1 1 59 59 ARG CA C 13 54.140 0.085 . 1 . 412 . . 59 ARG CA . 19356 1 576 . 1 1 59 59 ARG CB C 13 33.075 0.123 . 1 . 414 . . 59 ARG CB . 19356 1 577 . 1 1 59 59 ARG CG C 13 26.797 0.0893 . 1 . 610 . . 59 ARG CG . 19356 1 578 . 1 1 59 59 ARG CD C 13 43.330 0.0893 . 1 . 611 . . 59 ARG CD . 19356 1 579 . 1 1 59 59 ARG CZ C 13 159.626 0.0893 . 1 . 761 . . 59 ARG CZ . 19356 1 580 . 1 1 59 59 ARG N N 15 117.707 0.038 . 1 . 353 . . 59 ARG N . 19356 1 581 . 1 1 59 59 ARG NE N 15 117.304 0.01 . 1 . 214 . . 59 ARG NE . 19356 1 582 . 1 1 60 60 ALA H H 1 8.088 0.005 . 1 . 36 . . 60 ALA H . 19356 1 583 . 1 1 60 60 ALA HA H 1 4.416 0.007 . 1 . 38 . . 60 ALA HA . 19356 1 584 . 1 1 60 60 ALA HB1 H 1 -0.102 0.003 . 1 . 37 . . 60 ALA HB1 . 19356 1 585 . 1 1 60 60 ALA HB2 H 1 -0.102 0.003 . 1 . 37 . . 60 ALA HB2 . 19356 1 586 . 1 1 60 60 ALA HB3 H 1 -0.102 0.003 . 1 . 37 . . 60 ALA HB3 . 19356 1 587 . 1 1 60 60 ALA C C 13 177.243 0.0893 . 1 . 549 . . 60 ALA C . 19356 1 588 . 1 1 60 60 ALA CA C 13 53.158 0.016 . 1 . 507 . . 60 ALA CA . 19356 1 589 . 1 1 60 60 ALA CB C 13 17.700 0.046 . 1 . 508 . . 60 ALA CB . 19356 1 590 . 1 1 60 60 ALA N N 15 127.042 0.025 . 1 . 171 . . 60 ALA N . 19356 1 591 . 1 1 61 61 ARG H H 1 9.003 0.005 . 1 . 71 . . 61 ARG H . 19356 1 592 . 1 1 61 61 ARG HA H 1 4.607 0.003 . 1 . 73 . . 61 ARG HA . 19356 1 593 . 1 1 61 61 ARG HB2 H 1 1.637 0.005 . 1 . 74 . . 61 ARG HB2 . 19356 1 594 . 1 1 61 61 ARG HG2 H 1 1.306 0.004 . 1 . 75 . . 61 ARG HG2 . 19356 1 595 . 1 1 61 61 ARG HD2 H 1 2.905 0.002 . 1 . 177 . . 61 ARG HD2 . 19356 1 596 . 1 1 61 61 ARG HD3 H 1 2.761 0.004 . 1 . 176 . . 61 ARG HD3 . 19356 1 597 . 1 1 61 61 ARG HE H 1 6.822 0.014 . 1 . 175 . . 61 ARG HE . 19356 1 598 . 1 1 61 61 ARG HH11 H 1 6.601 0.004 . 1 . 823 . . 61 ARG HH11 . 19356 1 599 . 1 1 61 61 ARG HH21 H 1 6.605 0.001 . 1 . 854 . . 61 ARG HH21 . 19356 1 600 . 1 1 61 61 ARG C C 13 174.338 0.0893 . 1 . 408 . . 61 ARG C . 19356 1 601 . 1 1 61 61 ARG CA C 13 53.678 0.114 . 1 . 550 . . 61 ARG CA . 19356 1 602 . 1 1 61 61 ARG CB C 13 38.014 0.138 . 1 . 411 . . 61 ARG CB . 19356 1 603 . 1 1 61 61 ARG CG C 13 26.413 0.0893 . 1 . 715 . . 61 ARG CG . 19356 1 604 . 1 1 61 61 ARG CD C 13 43.464 0.0893 . 1 . 716 . . 61 ARG CD . 19356 1 605 . 1 1 61 61 ARG CZ C 13 159.626 0.0893 . 1 . 762 . . 61 ARG CZ . 19356 1 606 . 1 1 61 61 ARG N N 15 122.338 0.018 . 1 . 72 . . 61 ARG N . 19356 1 607 . 1 1 61 61 ARG NE N 15 116.195 0.016 . 1 . 178 . . 61 ARG NE . 19356 1 608 . 1 1 61 61 ARG NH1 N 15 73.296 0.004 . 1 . 283 . . 61 ARG NH1 . 19356 1 609 . 1 1 62 62 CYS H H 1 8.600 0.006 . 1 . 22 . . 62 CYS H . 19356 1 610 . 1 1 62 62 CYS HA H 1 5.333 0.002 . 1 . 23 . . 62 CYS HA . 19356 1 611 . 1 1 62 62 CYS HB2 H 1 3.465 0.005 . 1 . 25 . . 62 CYS HB2 . 19356 1 612 . 1 1 62 62 CYS HB3 H 1 2.390 0.003 . 1 . 24 . . 62 CYS HB3 . 19356 1 613 . 1 1 62 62 CYS C C 13 175.388 0.0893 . 1 . 375 . . 62 CYS C . 19356 1 614 . 1 1 62 62 CYS CA C 13 53.424 0.094 . 1 . 377 . . 62 CYS CA . 19356 1 615 . 1 1 62 62 CYS CB C 13 40.648 0.08 . 1 . 410 . . 62 CYS CB . 19356 1 616 . 1 1 62 62 CYS N N 15 118.740 0.017 . 1 . 326 . . 62 CYS N . 19356 1 617 . 1 1 63 63 CYS H H 1 9.506 0.004 . 1 . 3 . . 63 CYS H . 19356 1 618 . 1 1 63 63 CYS HA H 1 5.780 0.004 . 1 . 4 . . 63 CYS HA . 19356 1 619 . 1 1 63 63 CYS HB2 H 1 2.930 0.006 . 1 . 5 . . 63 CYS HB2 . 19356 1 620 . 1 1 63 63 CYS HB3 H 1 2.609 0.002 . 1 . 6 . . 63 CYS HB3 . 19356 1 621 . 1 1 63 63 CYS C C 13 173.423 0.0893 . 1 . 439 . . 63 CYS C . 19356 1 622 . 1 1 63 63 CYS CA C 13 56.090 0.09 . 1 . 376 . . 63 CYS CA . 19356 1 623 . 1 1 63 63 CYS CB C 13 48.789 0.062 . 1 . 437 . . 63 CYS CB . 19356 1 624 . 1 1 63 63 CYS N N 15 122.402 0.013 . 1 . 58 . . 63 CYS N . 19356 1 625 . 1 1 64 64 LYS H H 1 8.402 0.006 . 1 . 115 . . 64 LYS H . 19356 1 626 . 1 1 64 64 LYS HA H 1 4.494 0.004 . 1 . 117 . . 64 LYS HA . 19356 1 627 . 1 1 64 64 LYS HB2 H 1 1.352 0.007 . 1 . 197 . . 64 LYS HB2 . 19356 1 628 . 1 1 64 64 LYS HB3 H 1 1.528 0.009 . 1 . 196 . . 64 LYS HB3 . 19356 1 629 . 1 1 64 64 LYS HG2 H 1 0.861 0.003 . 1 . 199 . . 64 LYS HG2 . 19356 1 630 . 1 1 64 64 LYS HD2 H 1 1.017 0.004 . 1 . 198 . . 64 LYS HD2 . 19356 1 631 . 1 1 64 64 LYS HE2 H 1 2.609 0.005 . 1 . 592 . . 64 LYS HE2 . 19356 1 632 . 1 1 64 64 LYS HE3 H 1 2.526 0.005 . 1 . 593 . . 64 LYS HE3 . 19356 1 633 . 1 1 64 64 LYS HZ1 H 1 7.058 0.004 . 1 . 226 . . 64 LYS HZ1 . 19356 1 634 . 1 1 64 64 LYS HZ2 H 1 7.058 0.004 . 1 . 226 . . 64 LYS HZ2 . 19356 1 635 . 1 1 64 64 LYS HZ3 H 1 7.058 0.004 . 1 . 226 . . 64 LYS HZ3 . 19356 1 636 . 1 1 64 64 LYS C C 13 175.750 0.0893 . 1 . 481 . . 64 LYS C . 19356 1 637 . 1 1 64 64 LYS CA C 13 56.412 0.02 . 1 . 438 . . 64 LYS CA . 19356 1 638 . 1 1 64 64 LYS CB C 13 33.966 0.11 . 1 . 436 . . 64 LYS CB . 19356 1 639 . 1 1 64 64 LYS CE C 13 42.266 0.01 . 1 . 809 . . 64 LYS CE . 19356 1 640 . 1 1 64 64 LYS N N 15 121.333 0.023 . 1 . 116 . . 64 LYS N . 19356 1 641 . 1 1 65 65 ASP H H 1 8.186 0.006 . 1 . 327 . . 65 ASP H . 19356 1 642 . 1 1 65 65 ASP HA H 1 4.427 0.005 . 1 . 552 . . 65 ASP HA . 19356 1 643 . 1 1 65 65 ASP HB2 H 1 2.734 0.004 . 1 . 553 . . 65 ASP HB2 . 19356 1 644 . 1 1 65 65 ASP HB3 H 1 2.614 0.004 . 1 . 554 . . 65 ASP HB3 . 19356 1 645 . 1 1 65 65 ASP C C 13 174.807 0.0893 . 1 . 551 . . 65 ASP C . 19356 1 646 . 1 1 65 65 ASP CA C 13 53.382 0.073 . 1 . 483 . . 65 ASP CA . 19356 1 647 . 1 1 65 65 ASP CB C 13 37.774 0.053 . 1 . 484 . . 65 ASP CB . 19356 1 648 . 1 1 65 65 ASP N N 15 119.629 0.022 . 1 . 328 . . 65 ASP N . 19356 1 649 . 1 1 66 66 ASP H H 1 8.129 0.004 . 1 . 219 . . 66 ASP H . 19356 1 650 . 1 1 66 66 ASP HA H 1 4.617 0.002 . 1 . 221 . . 66 ASP HA . 19356 1 651 . 1 1 66 66 ASP HB2 H 1 2.685 0.007 . 1 . 220 . . 66 ASP HB2 . 19356 1 652 . 1 1 66 66 ASP C C 13 174.749 0.0893 . 1 . 742 . . 66 ASP C . 19356 1 653 . 1 1 66 66 ASP CA C 13 52.854 0.079 . 1 . 498 . . 66 ASP CA . 19356 1 654 . 1 1 66 66 ASP CB C 13 38.160 0.074 . 1 . 606 . . 66 ASP CB . 19356 1 655 . 1 1 66 66 ASP N N 15 119.457 0.015 . 1 . 303 . . 66 ASP N . 19356 1 656 . 1 1 67 67 VAL H H 1 7.629 0.006 . 1 . 215 . . 67 VAL H . 19356 1 657 . 1 1 67 67 VAL HA H 1 4.141 0.003 . 1 . 217 . . 67 VAL HA . 19356 1 658 . 1 1 67 67 VAL HB H 1 2.017 0.001 . 1 . 218 . . 67 VAL HB . 19356 1 659 . 1 1 67 67 VAL HG11 H 1 0.760 0.004 . 1 . 216 . . 67 VAL HG11 . 19356 1 660 . 1 1 67 67 VAL HG12 H 1 0.760 0.004 . 1 . 216 . . 67 VAL HG12 . 19356 1 661 . 1 1 67 67 VAL HG13 H 1 0.760 0.004 . 1 . 216 . . 67 VAL HG13 . 19356 1 662 . 1 1 67 67 VAL CA C 13 62.053 0.181 . 1 . 607 . . 67 VAL CA . 19356 1 663 . 1 1 67 67 VAL CB C 13 32.758 0.03 . 1 . 533 . . 67 VAL CB . 19356 1 664 . 1 1 67 67 VAL N N 15 118.420 0.02 . 1 . 356 . . 67 VAL N . 19356 1 665 . 1 1 68 68 THR H H 1 7.867 0.007 . 1 . 340 . . 68 THR H . 19356 1 666 . 1 1 68 68 THR HA H 1 4.218 0.004 . 1 . 626 . . 68 THR HA . 19356 1 667 . 1 1 68 68 THR HB H 1 4.044 0.005 . 1 . 627 . . 68 THR HB . 19356 1 668 . 1 1 68 68 THR HG21 H 1 1.005 0.004 . 1 . 625 . . 68 THR HG21 . 19356 1 669 . 1 1 68 68 THR HG22 H 1 1.005 0.004 . 1 . 625 . . 68 THR HG22 . 19356 1 670 . 1 1 68 68 THR HG23 H 1 1.005 0.004 . 1 . 625 . . 68 THR HG23 . 19356 1 671 . 1 1 68 68 THR C C 13 174.075 0.0893 . 1 . 463 . . 68 THR C . 19356 1 672 . 1 1 68 68 THR CA C 13 61.849 0.151 . 1 . 522 . . 68 THR CA . 19356 1 673 . 1 1 68 68 THR CB C 13 69.913 0.086 . 1 . 466 . . 68 THR CB . 19356 1 674 . 1 1 68 68 THR N N 15 116.497 0.034 . 1 . 341 . . 68 THR N . 19356 1 675 . 1 1 69 69 ASN H H 1 8.254 0.006 . 1 . 111 . . 69 ASN H . 19356 1 676 . 1 1 69 69 ASN HA H 1 4.679 0.001 . 1 . 114 . . 69 ASN HA . 19356 1 677 . 1 1 69 69 ASN HB2 H 1 2.755 0.005 . 1 . 113 . . 69 ASN HB2 . 19356 1 678 . 1 1 69 69 ASN HB3 H 1 2.619 0.001 . 1 . 112 . . 69 ASN HB3 . 19356 1 679 . 1 1 69 69 ASN HD21 H 1 6.657 0.006 . 1 . 267 . . 69 ASN HD21 . 19356 1 680 . 1 1 69 69 ASN HD22 H 1 7.295 0.00493 . 1 . 806 . . 69 ASN HD22 . 19356 1 681 . 1 1 69 69 ASN C C 13 175.321 0.0893 . 1 . 517 . . 69 ASN C . 19356 1 682 . 1 1 69 69 ASN CA C 13 53.353 0.076 . 1 . 465 . . 69 ASN CA . 19356 1 683 . 1 1 69 69 ASN CB C 13 39.226 0.056 . 1 . 462 . . 69 ASN CB . 19356 1 684 . 1 1 69 69 ASN CG C 13 177.043 0.0893 . 1 . 807 . . 69 ASN CG . 19356 1 685 . 1 1 69 69 ASN N N 15 121.438 0.09 . 1 . 251 . . 69 ASN N . 19356 1 686 . 1 1 69 69 ASN ND2 N 15 112.441 0.047 . 1 . 253 . . 69 ASN ND2 . 19356 1 687 . 1 1 70 70 THR H H 1 7.996 0.006 . 1 . 284 . . 70 THR H . 19356 1 688 . 1 1 70 70 THR HA H 1 4.207 0.002 . 1 . 640 . . 70 THR HA . 19356 1 689 . 1 1 70 70 THR HB H 1 4.653 0.005 . 1 . 639 . . 70 THR HB . 19356 1 690 . 1 1 70 70 THR HG21 H 1 1.042 0.005 . 1 . 638 . . 70 THR HG21 . 19356 1 691 . 1 1 70 70 THR HG22 H 1 1.042 0.005 . 1 . 638 . . 70 THR HG22 . 19356 1 692 . 1 1 70 70 THR HG23 H 1 1.042 0.005 . 1 . 638 . . 70 THR HG23 . 19356 1 693 . 1 1 70 70 THR C C 13 175.171 0.0893 . 1 . 488 . . 70 THR C . 19356 1 694 . 1 1 70 70 THR CA C 13 62.024 0.148 . 1 . 515 . . 70 THR CA . 19356 1 695 . 1 1 70 70 THR CB C 13 69.781 0.053 . 1 . 516 . . 70 THR CB . 19356 1 696 . 1 1 70 70 THR N N 15 113.848 0.016 . 1 . 243 . . 70 THR N . 19356 1 697 . 1 1 71 71 GLY H H 1 8.183 0.007 . 1 . 329 . . 71 GLY H . 19356 1 698 . 1 1 71 71 GLY HA2 H 1 3.825 0.002 . 1 . 95 . . 71 GLY HA2 . 19356 1 699 . 1 1 71 71 GLY C C 13 173.994 0.0893 . 1 . 717 . . 71 GLY C . 19356 1 700 . 1 1 71 71 GLY CA C 13 45.709 0.085 . 1 . 489 . . 71 GLY CA . 19356 1 701 . 1 1 71 71 GLY N N 15 110.965 0.043 . 1 . 94 . . 71 GLY N . 19356 1 702 . 1 1 72 72 ASN H H 1 8.006 0.012 . 1 . 293 . . 72 ASN H . 19356 1 703 . 1 1 72 72 ASN HA H 1 4.640 0.007 . 1 . 645 . . 72 ASN HA . 19356 1 704 . 1 1 72 72 ASN HB2 H 1 2.654 0.004 . 1 . 646 . . 72 ASN HB2 . 19356 1 705 . 1 1 72 72 ASN HB3 H 1 2.568 0.007 . 1 . 647 . . 72 ASN HB3 . 19356 1 706 . 1 1 72 72 ASN C C 13 175.110 0.0893 . 1 . 512 . . 72 ASN C . 19356 1 707 . 1 1 72 72 ASN CA C 13 53.181 0.076 . 1 . 644 . . 72 ASN CA . 19356 1 708 . 1 1 72 72 ASN CB C 13 39.251 0.075 . 1 . 643 . . 72 ASN CB . 19356 1 709 . 1 1 72 72 ASN N N 15 118.764 0.046 . 1 . 294 . . 72 ASN N . 19356 1 710 . 1 1 73 73 SER H H 1 8.023 0.005 . 1 . 289 . . 73 SER H . 19356 1 711 . 1 1 73 73 SER HA H 1 4.265 0.008 . 1 . 624 . . 73 SER HA . 19356 1 712 . 1 1 73 73 SER HB2 H 1 3.702 0.008 . 1 . 623 . . 73 SER HB2 . 19356 1 713 . 1 1 73 73 SER C C 13 173.687 0.0893 . 1 . 650 . . 73 SER C . 19356 1 714 . 1 1 73 73 SER CA C 13 58.823 0.056 . 1 . 514 . . 73 SER CA . 19356 1 715 . 1 1 73 73 SER CB C 13 64.073 0.15 . 1 . 513 . . 73 SER CB . 19356 1 716 . 1 1 73 73 SER N N 15 115.560 0.027 . 1 . 290 . . 73 SER N . 19356 1 717 . 1 1 74 74 PHE H H 1 7.628 0.005 . 1 . 160 . . 74 PHE H . 19356 1 718 . 1 1 74 74 PHE HA H 1 4.801 0.003 . 1 . 161 . . 74 PHE HA . 19356 1 719 . 1 1 74 74 PHE HB2 H 1 2.943 0.002 . 1 . 163 . . 74 PHE HB2 . 19356 1 720 . 1 1 74 74 PHE HB3 H 1 2.854 0.004 . 1 . 162 . . 74 PHE HB3 . 19356 1 721 . 1 1 74 74 PHE HD1 H 1 6.997 0.002 . 3 . 822 . . 74 PHE HD1 . 19356 1 722 . 1 1 74 74 PHE HD2 H 1 6.997 0.002 . 3 . 822 . . 74 PHE HD2 . 19356 1 723 . 1 1 74 74 PHE HE1 H 1 7.159 0.004 . 3 . 821 . . 74 PHE HE1 . 19356 1 724 . 1 1 74 74 PHE HE2 H 1 7.159 0.004 . 3 . 821 . . 74 PHE HE2 . 19356 1 725 . 1 1 74 74 PHE C C 13 174.566 0.0893 . 1 . 388 . . 74 PHE C . 19356 1 726 . 1 1 74 74 PHE CA C 13 57.031 0.093 . 1 . 394 . . 74 PHE CA . 19356 1 727 . 1 1 74 74 PHE CB C 13 40.378 0.074 . 1 . 395 . . 74 PHE CB . 19356 1 728 . 1 1 74 74 PHE N N 15 119.446 0.015 . 1 . 364 . . 74 PHE N . 19356 1 729 . 1 1 75 75 LEU H H 1 8.832 0.011 . 1 . 154 . . 75 LEU H . 19356 1 730 . 1 1 75 75 LEU HA H 1 4.397 0.005 . 1 . 157 . . 75 LEU HA . 19356 1 731 . 1 1 75 75 LEU HB2 H 1 1.386 0.005 . 1 . 156 . . 75 LEU HB2 . 19356 1 732 . 1 1 75 75 LEU C C 13 175.529 0.0893 . 1 . 718 . . 75 LEU C . 19356 1 733 . 1 1 75 75 LEU CA C 13 54.435 0.0893 . 1 . 622 . . 75 LEU CA . 19356 1 734 . 1 1 75 75 LEU CB C 13 44.724 0.03 . 1 . 648 . . 75 LEU CB . 19356 1 735 . 1 1 75 75 LEU N N 15 123.571 0.012 . 1 . 155 . . 75 LEU N . 19356 1 736 . 1 1 76 76 ILE H H 1 7.982 0.006 . 1 . 259 . . 76 ILE H . 19356 1 737 . 1 1 76 76 ILE HA H 1 4.848 0.002 . 1 . 596 . . 76 ILE HA . 19356 1 738 . 1 1 76 76 ILE HB H 1 1.666 0.007 . 1 . 636 . . 76 ILE HB . 19356 1 739 . 1 1 76 76 ILE HG12 H 1 1.106 0.003 . 1 . 847 . . 76 ILE HG12 . 19356 1 740 . 1 1 76 76 ILE HG13 H 1 1.409 0.002 . 1 . 848 . . 76 ILE HG13 . 19356 1 741 . 1 1 76 76 ILE HG21 H 1 0.658 0.004 . 1 . 637 . . 76 ILE HG21 . 19356 1 742 . 1 1 76 76 ILE HG22 H 1 0.658 0.004 . 1 . 637 . . 76 ILE HG22 . 19356 1 743 . 1 1 76 76 ILE HG23 H 1 0.658 0.004 . 1 . 637 . . 76 ILE HG23 . 19356 1 744 . 1 1 76 76 ILE HD11 H 1 0.713 0.006 . 1 . 836 . . 76 ILE HD11 . 19356 1 745 . 1 1 76 76 ILE HD12 H 1 0.713 0.006 . 1 . 836 . . 76 ILE HD12 . 19356 1 746 . 1 1 76 76 ILE HD13 H 1 0.713 0.006 . 1 . 836 . . 76 ILE HD13 . 19356 1 747 . 1 1 76 76 ILE C C 13 176.138 0.0893 . 1 . 403 . . 76 ILE C . 19356 1 748 . 1 1 76 76 ILE CA C 13 60.540 0.173 . 1 . 634 . . 76 ILE CA . 19356 1 749 . 1 1 76 76 ILE CB C 13 37.513 0.044 . 1 . 635 . . 76 ILE CB . 19356 1 750 . 1 1 76 76 ILE CG2 C 13 17.590 0.0893 . 1 . 839 . . 76 ILE CG2 . 19356 1 751 . 1 1 76 76 ILE CD1 C 13 13.949 0.0893 . 1 . 835 . . 76 ILE CD1 . 19356 1 752 . 1 1 76 76 ILE N N 15 124.438 0.039 . 1 . 260 . . 76 ILE N . 19356 1 753 . 1 1 77 77 ILE H H 1 8.698 0.005 . 1 . 136 . . 77 ILE H . 19356 1 754 . 1 1 77 77 ILE HA H 1 4.361 0.007 . 1 . 137 . . 77 ILE HA . 19356 1 755 . 1 1 77 77 ILE HB H 1 1.513 0.006 . 1 . 649 . . 77 ILE HB . 19356 1 756 . 1 1 77 77 ILE HG12 H 1 1.028 0.003 . 1 . 846 . . 77 ILE HG12 . 19356 1 757 . 1 1 77 77 ILE HG13 H 1 1.384 0.004 . 1 . 841 . . 77 ILE HG13 . 19356 1 758 . 1 1 77 77 ILE HG21 H 1 0.832 0.002 . 1 . 224 . . 77 ILE HG21 . 19356 1 759 . 1 1 77 77 ILE HG22 H 1 0.832 0.002 . 1 . 224 . . 77 ILE HG22 . 19356 1 760 . 1 1 77 77 ILE HG23 H 1 0.832 0.002 . 1 . 224 . . 77 ILE HG23 . 19356 1 761 . 1 1 77 77 ILE HD11 H 1 0.733 0.009 . 1 . 765 . . 77 ILE HD11 . 19356 1 762 . 1 1 77 77 ILE HD12 H 1 0.733 0.009 . 1 . 765 . . 77 ILE HD12 . 19356 1 763 . 1 1 77 77 ILE HD13 H 1 0.733 0.009 . 1 . 765 . . 77 ILE HD13 . 19356 1 764 . 1 1 77 77 ILE C C 13 174.304 0.0893 . 1 . 423 . . 77 ILE C . 19356 1 765 . 1 1 77 77 ILE CA C 13 59.630 0.087 . 1 . 539 . . 77 ILE CA . 19356 1 766 . 1 1 77 77 ILE CG2 C 13 17.751 0.0893 . 1 . 837 . . 77 ILE CG2 . 19356 1 767 . 1 1 77 77 ILE CD1 C 13 14.068 0.0893 . 1 . 834 . . 77 ILE CD1 . 19356 1 768 . 1 1 77 77 ILE N N 15 126.944 0.014 . 1 . 370 . . 77 ILE N . 19356 1 769 . 1 1 78 78 ASN H H 1 8.484 0.006 . 1 . 149 . . 78 ASN H . 19356 1 770 . 1 1 78 78 ASN HA H 1 4.676 0.002 . 1 . 151 . . 78 ASN HA . 19356 1 771 . 1 1 78 78 ASN HB2 H 1 2.667 0.004 . 1 . 153 . . 78 ASN HB2 . 19356 1 772 . 1 1 78 78 ASN HB3 H 1 2.586 0.003 . 1 . 152 . . 78 ASN HB3 . 19356 1 773 . 1 1 78 78 ASN HD21 H 1 7.460 0.003 . 1 . 320 . . 78 ASN HD21 . 19356 1 774 . 1 1 78 78 ASN HD22 H 1 6.772 0.002 . 1 . 301 . . 78 ASN HD22 . 19356 1 775 . 1 1 78 78 ASN C C 13 176.799 0.0893 . 1 . 396 . . 78 ASN C . 19356 1 776 . 1 1 78 78 ASN CA C 13 54.689 0.126 . 1 . 424 . . 78 ASN CA . 19356 1 777 . 1 1 78 78 ASN CB C 13 39.625 0.131 . 1 . 397 . . 78 ASN CB . 19356 1 778 . 1 1 78 78 ASN CG C 13 176.462 0.004 . 1 . 759 . . 78 ASN CG . 19356 1 779 . 1 1 78 78 ASN N N 15 125.299 0.016 . 1 . 150 . . 78 ASN N . 19356 1 780 . 1 1 78 78 ASN ND2 N 15 113.058 0.023 . 1 . 302 . . 78 ASN ND2 . 19356 1 781 . 1 1 79 79 ALA H H 1 8.821 0.01 . 1 . 138 . . 79 ALA H . 19356 1 782 . 1 1 79 79 ALA HA H 1 3.745 0.003 . 1 . 140 . . 79 ALA HA . 19356 1 783 . 1 1 79 79 ALA HB1 H 1 1.211 0.009 . 1 . 141 . . 79 ALA HB1 . 19356 1 784 . 1 1 79 79 ALA HB2 H 1 1.211 0.009 . 1 . 141 . . 79 ALA HB2 . 19356 1 785 . 1 1 79 79 ALA HB3 H 1 1.211 0.009 . 1 . 141 . . 79 ALA HB3 . 19356 1 786 . 1 1 79 79 ALA C C 13 178.800 0.0893 . 1 . 452 . . 79 ALA C . 19356 1 787 . 1 1 79 79 ALA CA C 13 55.261 0.154 . 1 . 572 . . 79 ALA CA . 19356 1 788 . 1 1 79 79 ALA CB C 13 18.374 0.136 . 1 . 571 . . 79 ALA CB . 19356 1 789 . 1 1 79 79 ALA N N 15 128.349 0.04 . 1 . 139 . . 79 ALA N . 19356 1 790 . 1 1 80 80 ALA H H 1 8.323 0.008 . 1 . 120 . . 80 ALA H . 19356 1 791 . 1 1 80 80 ALA HA H 1 4.215 0.004 . 1 . 122 . . 80 ALA HA . 19356 1 792 . 1 1 80 80 ALA HB1 H 1 1.307 0.004 . 1 . 121 . . 80 ALA HB1 . 19356 1 793 . 1 1 80 80 ALA HB2 H 1 1.307 0.004 . 1 . 121 . . 80 ALA HB2 . 19356 1 794 . 1 1 80 80 ALA HB3 H 1 1.307 0.004 . 1 . 121 . . 80 ALA HB3 . 19356 1 795 . 1 1 80 80 ALA C C 13 178.412 0.0893 . 1 . 477 . . 80 ALA C . 19356 1 796 . 1 1 80 80 ALA CA C 13 53.787 0.047 . 1 . 478 . . 80 ALA CA . 19356 1 797 . 1 1 80 80 ALA CB C 13 18.364 0.111 . 1 . 573 . . 80 ALA CB . 19356 1 798 . 1 1 80 80 ALA N N 15 118.200 0.031 . 1 . 344 . . 80 ALA N . 19356 1 799 . 1 1 81 81 ASN H H 1 8.211 0.006 . 1 . 103 . . 81 ASN H . 19356 1 800 . 1 1 81 81 ASN HA H 1 4.823 0.004 . 1 . 104 . . 81 ASN HA . 19356 1 801 . 1 1 81 81 ASN HB2 H 1 3.051 0.006 . 1 . 594 . . 81 ASN HB2 . 19356 1 802 . 1 1 81 81 ASN HB3 H 1 2.944 0.006 . 1 . 595 . . 81 ASN HB3 . 19356 1 803 . 1 1 81 81 ASN C C 13 174.199 0.0893 . 1 . 527 . . 81 ASN C . 19356 1 804 . 1 1 81 81 ASN CA C 13 53.760 0.089 . 1 . 479 . . 81 ASN CA . 19356 1 805 . 1 1 81 81 ASN CB C 13 39.321 0.036 . 1 . 480 . . 81 ASN CB . 19356 1 806 . 1 1 81 81 ASN N N 15 114.944 0.027 . 1 . 330 . . 81 ASN N . 19356 1 807 . 1 1 82 82 CYS H H 1 7.803 0.006 . 1 . 7 . . 82 CYS H . 19356 1 808 . 1 1 82 82 CYS HA H 1 5.595 0.003 . 1 . 9 . . 82 CYS HA . 19356 1 809 . 1 1 82 82 CYS HB2 H 1 2.814 0.003 . 1 . 10 . . 82 CYS HB2 . 19356 1 810 . 1 1 82 82 CYS HB3 H 1 2.587 0.006 . 1 . 8 . . 82 CYS HB3 . 19356 1 811 . 1 1 82 82 CYS C C 13 171.921 0.0893 . 1 . 409 . . 82 CYS C . 19356 1 812 . 1 1 82 82 CYS CA C 13 56.438 0.108 . 1 . 528 . . 82 CYS CA . 19356 1 813 . 1 1 82 82 CYS CB C 13 49.391 0.055 . 1 . 529 . . 82 CYS CB . 19356 1 814 . 1 1 82 82 CYS N N 15 116.754 0.023 . 1 . 225 . . 82 CYS N . 19356 1 815 . 1 1 83 83 GLN H H 1 9.149 0.005 . 1 . 65 . . 83 GLN H . 19356 1 816 . 1 1 83 83 GLN HA H 1 4.523 0.003 . 1 . 67 . . 83 GLN HA . 19356 1 817 . 1 1 83 83 GLN HB2 H 1 1.495 0.003 . 1 . 180 . . 83 GLN HB2 . 19356 1 818 . 1 1 83 83 GLN HB3 H 1 1.377 0.007 . 1 . 68 . . 83 GLN HB3 . 19356 1 819 . 1 1 83 83 GLN HG2 H 1 1.626 0.01 . 1 . 69 . . 83 GLN HG2 . 19356 1 820 . 1 1 83 83 GLN HG3 H 1 1.637 0.02 . 1 . 181 . . 83 GLN HG3 . 19356 1 821 . 1 1 83 83 GLN C C 13 175.349 0.0893 . 1 . 445 . . 83 GLN C . 19356 1 822 . 1 1 83 83 GLN CA C 13 53.823 0.077 . 1 . 555 . . 83 GLN CA . 19356 1 823 . 1 1 83 83 GLN CB C 13 32.507 0.148 . 1 . 574 . . 83 GLN CB . 19356 1 824 . 1 1 83 83 GLN N N 15 119.025 0.043 . 1 . 66 . . 83 GLN N . 19356 1 825 . 1 1 84 84 THR H H 1 8.357 0.006 . 1 . 131 . . 84 THR H . 19356 1 826 . 1 1 84 84 THR HA H 1 3.851 0.001 . 1 . 134 . . 84 THR HA . 19356 1 827 . 1 1 84 84 THR HB H 1 4.245 0.002 . 1 . 135 . . 84 THR HB . 19356 1 828 . 1 1 84 84 THR HG21 H 1 1.156 0.007 . 1 . 133 . . 84 THR HG21 . 19356 1 829 . 1 1 84 84 THR HG22 H 1 1.156 0.007 . 1 . 133 . . 84 THR HG22 . 19356 1 830 . 1 1 84 84 THR HG23 H 1 1.156 0.007 . 1 . 133 . . 84 THR HG23 . 19356 1 831 . 1 1 84 84 THR CA C 13 61.506 0.0893 . 1 . 443 . . 84 THR CA . 19356 1 832 . 1 1 84 84 THR CB C 13 69.640 0.0893 . 1 . 444 . . 84 THR CB . 19356 1 833 . 1 1 84 84 THR N N 15 120.638 0.015 . 1 . 132 . . 84 THR N . 19356 1 834 . 1 1 85 85 PRO HA H 1 4.423 0.005 . 1 . 195 . . 85 PRO HA . 19356 1 835 . 1 1 85 85 PRO HB2 H 1 2.432 0.005 . 1 . 193 . . 85 PRO HB2 . 19356 1 836 . 1 1 85 85 PRO HB3 H 1 2.101 0.003 . 1 . 632 . . 85 PRO HB3 . 19356 1 837 . 1 1 85 85 PRO HG2 H 1 1.910 0.006 . 1 . 633 . . 85 PRO HG2 . 19356 1 838 . 1 1 85 85 PRO HG3 H 1 1.748 0.005 . 1 . 194 . . 85 PRO HG3 . 19356 1 839 . 1 1 85 85 PRO HD2 H 1 3.296 0.002 . 1 . 192 . . 85 PRO HD2 . 19356 1 840 . 1 1 85 85 PRO HD3 H 1 3.919 0.003 . 1 . 824 . . 85 PRO HD3 . 19356 1 841 . 1 1 85 85 PRO C C 13 175.886 0.0893 . 1 . 404 . . 85 PRO C . 19356 1 842 . 1 1 85 85 PRO CA C 13 62.703 0.079 . 1 . 407 . . 85 PRO CA . 19356 1 843 . 1 1 85 85 PRO CB C 13 32.483 0.078 . 1 . 406 . . 85 PRO CB . 19356 1 844 . 1 1 86 86 ALA H H 1 8.639 0.007 . 1 . 88 . . 86 ALA H . 19356 1 845 . 1 1 86 86 ALA HA H 1 4.100 0.001 . 1 . 190 . . 86 ALA HA . 19356 1 846 . 1 1 86 86 ALA HB1 H 1 1.309 0.034 . 1 . 191 . . 86 ALA HB1 . 19356 1 847 . 1 1 86 86 ALA HB2 H 1 1.309 0.034 . 1 . 191 . . 86 ALA HB2 . 19356 1 848 . 1 1 86 86 ALA HB3 H 1 1.309 0.034 . 1 . 191 . . 86 ALA HB3 . 19356 1 849 . 1 1 86 86 ALA C C 13 178.717 0.0893 . 1 . 429 . . 86 ALA C . 19356 1 850 . 1 1 86 86 ALA CA C 13 53.583 0.164 . 1 . 431 . . 86 ALA CA . 19356 1 851 . 1 1 86 86 ALA CB C 13 18.598 0.142 . 1 . 405 . . 86 ALA CB . 19356 1 852 . 1 1 86 86 ALA N N 15 125.498 0.032 . 1 . 89 . . 86 ALA N . 19356 1 853 . 1 1 87 87 GLY H H 1 8.417 0.065 . 1 . 187 . . 87 GLY H . 19356 1 854 . 1 1 87 87 GLY HA2 H 1 4.018 0.002 . 1 . 188 . . 87 GLY HA2 . 19356 1 855 . 1 1 87 87 GLY HA3 H 1 3.641 0.002 . 1 . 189 . . 87 GLY HA3 . 19356 1 856 . 1 1 87 87 GLY C C 13 173.932 0.0893 . 1 . 547 . . 87 GLY C . 19356 1 857 . 1 1 87 87 GLY CA C 13 45.568 0.116 . 1 . 430 . . 87 GLY CA . 19356 1 858 . 1 1 87 87 GLY N N 15 109.437 0.037 . 1 . 371 . . 87 GLY N . 19356 1 859 . 1 1 88 88 LEU H H 1 7.534 0.01 . 1 . 182 . . 88 LEU H . 19356 1 860 . 1 1 88 88 LEU HA H 1 4.381 0.002 . 1 . 186 . . 88 LEU HA . 19356 1 861 . 1 1 88 88 LEU HB2 H 1 1.449 0.013 . 1 . 183 . . 88 LEU HB2 . 19356 1 862 . 1 1 88 88 LEU HG H 1 1.366 0.001 . 1 . 184 . . 88 LEU HG . 19356 1 863 . 1 1 88 88 LEU HD11 H 1 0.662 0.005 . 1 . 185 . . 88 LEU HD11 . 19356 1 864 . 1 1 88 88 LEU HD12 H 1 0.662 0.005 . 1 . 185 . . 88 LEU HD12 . 19356 1 865 . 1 1 88 88 LEU HD13 H 1 0.662 0.005 . 1 . 185 . . 88 LEU HD13 . 19356 1 866 . 1 1 88 88 LEU CA C 13 53.569 0.0893 . 1 . 532 . . 88 LEU CA . 19356 1 867 . 1 1 88 88 LEU CB C 13 42.583 0.0893 . 1 . 531 . . 88 LEU CB . 19356 1 868 . 1 1 88 88 LEU N N 15 121.410 0.054 . 1 . 317 . . 88 LEU N . 19356 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list _Heteronucl_NOE_list.Entry_ID 19356 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $NChi2_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type peak_height _Heteronucl_NOE_list.NOE_ref_val . _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 5 HETERONOE . . isotropic 19356 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 46 46 ALA H H 1 . 1 1 46 46 ALA N N 15 1.360939957730 0.7482718364490 894 894 . . . . . . . . 19356 1 2 . 1 1 41 41 ALA H H 1 . 1 1 41 41 ALA N N 15 1.695926910690 1.5416104533400 894 894 . . . . . . . . 19356 1 3 . 1 1 19 19 GLY H H 1 . 1 1 19 19 GLY N N 15 2.873975090550 4.6888967539900 894 894 . . . . . . . . 19356 1 4 . 1 1 79 79 ALA H H 1 . 1 1 79 79 ALA N N 15 1.777148820880 2.7791696668900 894 894 . . . . . . . . 19356 1 5 . 1 1 34 34 LEU H H 1 . 1 1 34 34 LEU N N 15 2.084806439280 3.4276943045200 894 894 . . . . . . . . 19356 1 6 . 1 1 16 16 GLY H H 1 . 1 1 16 16 GLY N N 15 1.471184727200 0.7266322634610 894 894 . . . . . . . . 19356 1 7 . 1 1 9 9 VAL H H 1 . 1 1 9 9 VAL N N 15 1.210928112070 0.4050572732780 894 894 . . . . . . . . 19356 1 8 . 1 1 49 49 PHE H H 1 . 1 1 49 49 PHE N N 15 1.546658646610 1.1788893044900 894 894 . . . . . . . . 19356 1 9 . 1 1 76 76 ILE H H 1 . 1 1 76 76 ILE N N 15 2.267459868750 1.8884703095300 894 894 . . . . . . . . 19356 1 10 . 1 1 77 77 ILE H H 1 . 1 1 77 77 ILE N N 15 1.794313526050 2.7013554433600 894 894 . . . . . . . . 19356 1 11 . 1 1 18 18 TYR H H 1 . 1 1 18 18 TYR N N 15 1.733737990400 0.9354077667980 894 894 . . . . . . . . 19356 1 12 . 1 1 54 54 ALA H H 1 . 1 1 54 54 ALA N N 15 1.846145918250 1.3571744215500 894 894 . . . . . . . . 19356 1 13 . 1 1 30 30 GLY H H 1 . 1 1 30 30 GLY N N 15 1.536707499750 0.8879205462600 894 894 . . . . . . . . 19356 1 14 . 1 1 33 33 ASP H H 1 . 1 1 33 33 ASP N N 15 1.660237881360 0.8463715003500 894 894 . . . . . . . . 19356 1 15 . 1 1 25 25 ALA H H 1 . 1 1 25 25 ALA N N 15 1.799703359540 2.0835260114100 894 894 . . . . . . . . 19356 1 16 . 1 1 7 7 ARG H H 1 . 1 1 7 7 ARG N N 15 1.042946730900 0.2927384614680 894 894 . . . . . . . . 19356 1 17 . 1 1 63 63 CYS H H 1 . 1 1 63 63 CYS N N 15 2.224895894530 3.8016953801400 894 894 . . . . . . . . 19356 1 18 . 1 1 21 21 ALA H H 1 . 1 1 21 21 ALA N N 15 1.685200224050 2.0263850978900 894 894 . . . . . . . . 19356 1 19 . 1 1 22 22 GLN H H 1 . 1 1 22 22 GLN N N 15 2.315538222010 4.0108804598600 894 894 . . . . . . . . 19356 1 20 . 1 1 69 69 ASN H H 1 . 1 1 69 69 ASN N N 15 1.241684188700 0.4823417656450 894 894 . . . . . . . . 19356 1 21 . 1 1 24 24 CYS H H 1 . 1 1 24 24 CYS N N 15 2.271070610530 3.5535805581900 894 894 . . . . . . . . 19356 1 22 . 1 1 81 81 ASN H H 1 . 1 1 81 81 ASN N N 15 1.980199486880 1.6412412863400 894 894 . . . . . . . . 19356 1 23 . 1 1 15 15 SER H H 1 . 1 1 15 15 SER N N 15 1.630024918950 0.8017792335870 894 894 . . . . . . . . 19356 1 24 . 1 1 70 70 THR H H 1 . 1 1 70 70 THR N N 15 1.426607687170 0.5896690970060 894 894 . . . . . . . . 19356 1 25 . 1 1 50 50 GLU H H 1 . 1 1 50 50 GLU N N 15 1.672505261360 0.9139428966030 894 894 . . . . . . . . 19356 1 26 . 1 1 23 23 CYS H H 1 . 1 1 23 23 CYS N N 15 2.265244948820 2.8739549275500 894 894 . . . . . . . . 19356 1 27 . 1 1 86 86 ALA H H 1 . 1 1 86 86 ALA N N 15 1.439739845740 0.8414027195340 894 894 . . . . . . . . 19356 1 28 . 1 1 78 78 ASN H H 1 . 1 1 78 78 ASN N N 15 1.347857991760 0.9854040270840 894 894 . . . . . . . . 19356 1 29 . 1 1 37 37 ALA H H 1 . 1 1 37 37 ALA N N 15 2.162162861400 3.0523662891200 894 894 . . . . . . . . 19356 1 30 . 1 1 65 65 ASP H H 1 . 1 1 65 65 ASP N N 15 1.489630196590 0.5970801935210 894 894 . . . . . . . . 19356 1 31 . 1 1 59 59 ARG H H 1 . 1 1 59 59 ARG N N 15 1.654562747210 1.7835962453500 894 894 . . . . . . . . 19356 1 32 . 1 1 5 5 MET H H 1 . 1 1 5 5 MET N N 15 0.923362072311 0.1237749681910 894 894 . . . . . . . . 19356 1 33 . 1 1 26 26 THR H H 1 . 1 1 26 26 THR N N 15 1.336902040590 0.9858917890900 894 894 . . . . . . . . 19356 1 34 . 1 1 51 51 SER H H 1 . 1 1 51 51 SER N N 15 1.467421646640 0.9328386193070 894 894 . . . . . . . . 19356 1 35 . 1 1 47 47 THR H H 1 . 1 1 47 47 THR N N 15 1.825665392740 0.9152803958040 894 894 . . . . . . . . 19356 1 36 . 1 1 20 20 THR H H 1 . 1 1 20 20 THR N N 15 2.157663293050 3.1972367676600 894 894 . . . . . . . . 19356 1 37 . 1 1 3 3 ALA H H 1 . 1 1 3 3 ALA N N 15 0.845666977658 0.0897842367202 894 894 . . . . . . . . 19356 1 38 . 1 1 56 56 ILE H H 1 . 1 1 56 56 ILE N N 15 1.687923416480 2.8485543540200 894 894 . . . . . . . . 19356 1 39 . 1 1 87 87 GLY H H 1 . 1 1 87 87 GLY N N 15 1.907507857690 1.3279656529100 894 894 . . . . . . . . 19356 1 40 . 1 1 31 31 VAL H H 1 . 1 1 31 31 VAL N N 15 1.180507003950 0.4122607087980 894 894 . . . . . . . . 19356 1 41 . 1 1 27 27 ASP H H 1 . 1 1 27 27 ASP N N 15 2.091306309300 1.8948482681700 894 894 . . . . . . . . 19356 1 42 . 1 1 57 57 GLY H H 1 . 1 1 57 57 GLY N N 15 2.116000251020 1.7511794893800 894 894 . . . . . . . . 19356 1 43 . 1 1 8 8 GLN H H 1 . 1 1 8 8 GLN N N 15 1.067640674050 0.3139461209200 894 894 . . . . . . . . 19356 1 44 . 1 1 4 4 ALA H H 1 . 1 1 4 4 ALA N N 15 0.872479729973 0.1020081259420 894 894 . . . . . . . . 19356 1 45 . 1 1 52 52 THR H H 1 . 1 1 52 52 THR N N 15 1.693835226750 1.2960640769400 894 894 . . . . . . . . 19356 1 46 . 1 1 48 48 HIS H H 1 . 1 1 48 48 HIS N N 15 1.596802762290 1.0703502825500 894 894 . . . . . . . . 19356 1 47 . 1 1 29 29 LEU H H 1 . 1 1 29 29 LEU N N 15 1.370613464720 0.7706820860980 894 894 . . . . . . . . 19356 1 48 . 1 1 14 14 CYS H H 1 . 1 1 14 14 CYS N N 15 2.006390261360 2.6933920426800 894 894 . . . . . . . . 19356 1 49 . 1 1 32 32 ALA H H 1 . 1 1 32 32 ALA N N 15 1.528804797010 0.6228961840670 894 894 . . . . . . . . 19356 1 50 . 1 1 28 28 VAL H H 1 . 1 1 28 28 VAL N N 15 1.665011309350 0.7837005859790 894 894 . . . . . . . . 19356 1 51 . 1 1 38 38 ASN H H 1 . 1 1 38 38 ASN N N 15 1.629641903460 0.9519521333190 894 894 . . . . . . . . 19356 1 52 . 1 1 74 74 PHE H H 1 . 1 1 74 74 PHE N N 15 1.437753815700 0.7999031020770 894 894 . . . . . . . . 19356 1 53 . 1 1 55 55 ALA H H 1 . 1 1 55 55 ALA N N 15 1.606046317660 0.6303330689210 894 894 . . . . . . . . 19356 1 54 . 1 1 42 42 THR H H 1 . 1 1 42 42 THR N N 15 1.396708148360 0.5270160042280 894 894 . . . . . . . . 19356 1 55 . 1 1 60 60 ALA H H 1 . 1 1 60 60 ALA N N 15 1.518564577100 0.9056524143810 894 894 . . . . . . . . 19356 1 56 . 1 1 61 61 ARG H H 1 . 1 1 61 61 ARG N N 15 2.148396733960 2.9925536291600 894 894 . . . . . . . . 19356 1 57 . 1 1 75 75 LEU H H 1 . 1 1 75 75 LEU N N 15 1.884485204020 2.8789129546600 894 894 . . . . . . . . 19356 1 58 . 1 1 6 6 GLU H H 1 . 1 1 6 6 GLU N N 15 0.973506155164 0.1524270269080 894 894 . . . . . . . . 19356 1 59 . 1 1 84 84 THR H H 1 . 1 1 84 84 THR N N 15 1.251038854190 0.5617795023520 894 894 . . . . . . . . 19356 1 60 . 1 1 82 82 CYS H H 1 . 1 1 82 82 CYS N N 15 2.211291883980 2.1169552550800 894 894 . . . . . . . . 19356 1 61 . 1 1 64 64 LYS H H 1 . 1 1 64 64 LYS N N 15 1.584488730820 1.1648466472500 894 894 . . . . . . . . 19356 1 62 . 1 1 12 12 THR H H 1 . 1 1 12 12 THR N N 15 1.690635888500 1.6665448744700 894 894 . . . . . . . . 19356 1 63 . 1 1 35 35 ASP H H 1 . 1 1 35 35 ASP N N 15 1.638510721210 1.3898852042500 894 894 . . . . . . . . 19356 1 64 . 1 1 71 71 GLY H H 1 . 1 1 71 71 GLY N N 15 1.339773190490 0.4257467543660 894 894 . . . . . . . . 19356 1 65 . 1 1 58 58 GLN H H 1 . 1 1 58 58 GLN N N 15 1.899250141000 1.3924087136200 894 894 . . . . . . . . 19356 1 66 . 1 1 53 53 CYS H H 1 . 1 1 53 53 CYS N N 15 1.825999216590 1.7922029789900 894 894 . . . . . . . . 19356 1 67 . 1 1 68 68 THR H H 1 . 1 1 68 68 THR N N 15 1.285959216510 0.5446296954190 894 894 . . . . . . . . 19356 1 68 . 1 1 80 80 ALA H H 1 . 1 1 80 80 ALA N N 15 1.734537160840 1.1706793215100 894 894 . . . . . . . . 19356 1 69 . 1 1 36 36 CYS H H 1 . 1 1 36 36 CYS N N 15 2.434293112710 7.8419239683200 894 894 . . . . . . . . 19356 1 70 . 1 1 44 44 ALA H H 1 . 1 1 44 44 ALA N N 15 1.561322767300 1.0292045284600 894 894 . . . . . . . . 19356 1 71 . 1 1 43 43 LEU H H 1 . 1 1 43 43 LEU N N 15 1.260409543800 0.7646938482900 894 894 . . . . . . . . 19356 1 72 . 1 1 73 73 SER H H 1 . 1 1 73 73 SER N N 15 1.611669952100 0.6349179793200 894 894 . . . . . . . . 19356 1 73 . 1 1 72 72 ASN H H 1 . 1 1 72 72 ASN N N 15 1.271036171710 0.8478835253320 894 894 . . . . . . . . 19356 1 74 . 1 1 11 11 TYR H H 1 . 1 1 11 11 TYR N N 15 1.427670412630 0.6645929403110 894 894 . . . . . . . . 19356 1 75 . 1 1 67 67 VAL H H 1 . 1 1 67 67 VAL N N 15 1.326799647760 0.5332336658100 894 894 . . . . . . . . 19356 1 76 . 1 1 88 88 LEU H H 1 . 1 1 88 88 LEU N N 15 1.235698532780 0.5727888568880 894 894 . . . . . . . . 19356 1 77 . 1 1 62 62 CYS H H 1 . 1 1 62 62 CYS N N 15 1.615557701170 1.6436266746700 894 894 . . . . . . . . 19356 1 78 . 1 1 83 83 GLN H H 1 . 1 1 83 83 GLN N N 15 1.785341285390 2.0651479883400 894 894 . . . . . . . . 19356 1 79 . 1 1 66 66 ASP H H 1 . 1 1 66 66 ASP N N 15 1.558871443710 0.6938233646020 894 894 . . . . . . . . 19356 1 80 . 1 1 45 45 ASN H H 1 . 1 1 45 45 ASN N N 15 1.711930268530 1.5333059275600 894 894 . . . . . . . . 19356 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list _Heteronucl_T1_list.Entry_ID 19356 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $NChi2_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600.1299339 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 3 T1 2 $sample_new_1 isotropic 19356 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 63 63 CYS N N 15 0.487236751205 0.0294303622620 58 . . . . 19356 1 2 . 1 1 22 22 GLN N N 15 0.383806585750 0.0279367066022 60 . . . . 19356 1 3 . 1 1 83 83 GLN N N 15 0.416892732250 0.0222979920344 66 . . . . 19356 1 4 . 1 1 24 24 CYS N N 15 0.431641006093 0.0233379477292 70 . . . . 19356 1 5 . 1 1 61 61 ARG N N 15 0.385034498206 0.0273171614710 72 . . . . 19356 1 6 . 1 1 37 37 ALA N N 15 0.433587912520 0.0268425684001 77 . . . . 19356 1 7 . 1 1 25 25 ALA N N 15 0.433263731058 0.0159021895158 81 . . . . 19356 1 8 . 1 1 21 21 ALA N N 15 0.460640749430 0.0190414962321 86 . . . . 19356 1 9 . 1 1 86 86 ALA N N 15 0.474363334395 0.0162460149525 89 . . . . 19356 1 10 . 1 1 57 57 GLY N N 15 0.375572675478 0.0201676051625 91 . . . . 19356 1 11 . 1 1 71 71 GLY N N 15 0.564198332144 0.0145549247849 94 . . . . 19356 1 12 . 1 1 16 16 GLY N N 15 0.572504977491 0.0259401764146 97 . . . . 19356 1 13 . 1 1 64 64 LYS N N 15 0.448004627977 0.0254504584414 116 . . . . 19356 1 14 . 1 1 84 84 THR N N 15 0.481156803419 0.0260160787329 132 . . . . 19356 1 15 . 1 1 79 79 ALA N N 15 0.508753714094 0.0438054033508 139 . . . . 19356 1 16 . 1 1 34 34 LEU N N 15 0.376130619243 0.0330120806650 143 . . . . 19356 1 17 . 1 1 54 54 ALA N N 15 0.472042564934 0.0299037151574 146 . . . . 19356 1 18 . 1 1 78 78 ASN N N 15 0.445968799120 0.0228149297876 150 . . . . 19356 1 19 . 1 1 75 75 LEU N N 15 0.481917511215 0.0517342065267 155 . . . . 19356 1 20 . 1 1 43 43 LEU N N 15 0.526339506917 0.0253809907037 169 . . . . 19356 1 21 . 1 1 60 60 ALA N N 15 0.406858039050 0.0277201194011 171 . . . . 19356 1 22 . 1 1 82 82 CYS N N 15 0.421927875481 0.0211255856806 225 . . . . 19356 1 23 . 1 1 18 18 TYR N N 15 0.475931945984 0.0131588392355 229 . . . . 19356 1 24 . 1 1 49 49 PHE N N 15 0.407967810035 0.0235873641155 231 . . . . 19356 1 25 . 1 1 45 45 ASN N N 15 0.495070896002 0.0195724904035 232 . . . . 19356 1 26 . 1 1 6 6 GLU N N 15 1.003963020740 0.0252312725071 234 . . . . 19356 1 27 . 1 1 27 27 ASP N N 15 0.507717404929 0.0556361222971 236 . . . . 19356 1 28 . 1 1 3 3 ALA N N 15 1.363510326240 0.0626550194133 238 . . . . 19356 1 29 . 1 1 70 70 THR N N 15 0.647194278995 0.0222561222520 243 . . . . 19356 1 30 . 1 1 8 8 GLN N N 15 0.865834398775 0.0159557084503 245 . . . . 19356 1 31 . 1 1 48 48 HIS N N 15 0.427612029239 0.0207645110649 246 . . . . 19356 1 32 . 1 1 32 32 ALA N N 15 0.536269809316 0.0135402552515 248 . . . . 19356 1 33 . 1 1 41 41 ALA N N 15 0.533525052617 0.0243885335144 250 . . . . 19356 1 34 . 1 1 69 69 ASN N N 15 0.622093316875 0.0329547589656 251 . . . . 19356 1 35 . 1 1 26 26 THR N N 15 0.511525221921 0.0313278151696 252 . . . . 19356 1 36 . 1 1 23 23 CYS N N 15 0.438843704493 0.0399079578237 254 . . . . 19356 1 37 . 1 1 31 31 VAL N N 15 0.665691215624 0.0283273894466 258 . . . . 19356 1 38 . 1 1 76 76 ILE N N 15 0.558123170746 0.0381194044097 260 . . . . 19356 1 39 . 1 1 28 28 VAL N N 15 0.562745915155 0.0478418631928 264 . . . . 19356 1 40 . 1 1 52 52 THR N N 15 0.467368738685 0.0279032056123 269 . . . . 19356 1 41 . 1 1 46 46 ALA N N 15 0.433073336077 0.0205631039857 273 . . . . 19356 1 42 . 1 1 42 42 THR N N 15 0.607393385134 0.0143214803982 275 . . . . 19356 1 43 . 1 1 12 12 THR N N 15 0.477156019506 0.0361566662099 277 . . . . 19356 1 44 . 1 1 7 7 ARG N N 15 0.993635060788 0.0502593207899 281 . . . . 19356 1 45 . 1 1 5 5 MET N N 15 1.048849684210 0.0210742544052 282 . . . . 19356 1 46 . 1 1 4 4 ALA N N 15 1.284245185180 0.0163803023820 288 . . . . 19356 1 47 . 1 1 73 73 SER N N 15 0.666245356059 0.0248259029272 290 . . . . 19356 1 48 . 1 1 72 72 ASN N N 15 0.710566582412 0.0265436650918 294 . . . . 19356 1 49 . 1 1 58 58 GLN N N 15 0.492716975055 0.0225338190405 296 . . . . 19356 1 50 . 1 1 66 66 ASP N N 15 0.588544187674 0.0241475839278 303 . . . . 19356 1 51 . 1 1 30 30 GLY N N 15 0.616912018749 0.0259081421208 305 . . . . 19356 1 52 . 1 1 53 53 CYS N N 15 0.442847932988 0.0248146655479 310 . . . . 19356 1 53 . 1 1 20 20 THR N N 15 0.433893996021 0.0395740591649 311 . . . . 19356 1 54 . 1 1 11 11 TYR N N 15 0.618019730699 0.0188630975542 313 . . . . 19356 1 55 . 1 1 38 38 ASN N N 15 0.443322841204 0.0201756249028 314 . . . . 19356 1 56 . 1 1 88 88 LEU N N 15 0.539046624925 0.0152476588420 317 . . . . 19356 1 57 . 1 1 44 44 ALA N N 15 0.508910999689 0.0349244890744 319 . . . . 19356 1 58 . 1 1 15 15 SER N N 15 0.550092459066 0.0185580566253 321 . . . . 19356 1 59 . 1 1 50 50 GLU N N 15 0.446087567003 0.0184411605863 325 . . . . 19356 1 60 . 1 1 62 62 CYS N N 15 0.415688455660 0.0351136617099 326 . . . . 19356 1 61 . 1 1 65 65 ASP N N 15 0.529754704342 0.0224359675988 328 . . . . 19356 1 62 . 1 1 81 81 ASN N N 15 0.377870842224 0.0114086954605 330 . . . . 19356 1 63 . 1 1 55 55 ALA N N 15 0.468117786149 0.0121452226066 332 . . . . 19356 1 64 . 1 1 35 35 ASP N N 15 0.441328548868 0.0188101668151 335 . . . . 19356 1 65 . 1 1 56 56 ILE N N 15 0.436339425414 0.0305243861726 337 . . . . 19356 1 66 . 1 1 47 47 THR N N 15 0.451872495435 0.0205726403232 339 . . . . 19356 1 67 . 1 1 68 68 THR N N 15 0.555337841121 0.0135678851411 341 . . . . 19356 1 68 . 1 1 80 80 ALA N N 15 0.493642605354 0.0268485453348 344 . . . . 19356 1 69 . 1 1 19 19 GLY N N 15 0.470549062010 0.0176999497781 347 . . . . 19356 1 70 . 1 1 9 9 VAL N N 15 0.815507518934 0.0321779384131 350 . . . . 19356 1 71 . 1 1 59 59 ARG N N 15 0.425358795679 0.0254242715354 353 . . . . 19356 1 72 . 1 1 67 67 VAL N N 15 0.585268720945 0.0120064177382 356 . . . . 19356 1 73 . 1 1 51 51 SER N N 15 0.425511599017 0.0240273028688 363 . . . . 19356 1 74 . 1 1 74 74 PHE N N 15 0.571980054426 0.0216723210130 364 . . . . 19356 1 75 . 1 1 29 29 LEU N N 15 0.507629656906 0.0263055377104 368 . . . . 19356 1 76 . 1 1 77 77 ILE N N 15 0.462622451225 0.0341833220454 370 . . . . 19356 1 77 . 1 1 87 87 GLY N N 15 0.547810145952 0.0218046825958 371 . . . . 19356 1 78 . 1 1 36 36 CYS N N 15 0.398429424113 0.0324612267692 374 . . . . 19356 1 79 . 1 1 14 14 CYS N N 15 0.447565867392 0.0372568367445 518 . . . . 19356 1 80 . 1 1 33 33 ASP N N 15 0.567336731065 0.0588308972114 710 . . . . 19356 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list _Heteronucl_T2_list.Entry_ID 19356 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $NChi2_1 _Heteronucl_T2_list.Temp_calibration_method unknown _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600.1300698 _Heteronucl_T2_list.T2_coherence_type SQ _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 4 T2 1 $sample_new_1 isotropic 19356 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 63 63 CYS N N 15 116.3528780210 20.06033442070 . . 58 . . . . 19356 1 2 . 1 1 22 22 GLN N N 15 178.3396479750 33.60445204050 . . 60 . . . . 19356 1 3 . 1 1 83 83 GLN N N 15 127.1236258410 13.27269216950 . . 66 . . . . 19356 1 4 . 1 1 24 24 CYS N N 15 165.4638998170 24.47576835770 . . 70 . . . . 19356 1 5 . 1 1 61 61 ARG N N 15 171.1718059120 49.52905907780 . . 72 . . . . 19356 1 6 . 1 1 37 37 ALA N N 15 162.3230267190 20.26348898990 . . 77 . . . . 19356 1 7 . 1 1 25 25 ALA N N 15 164.0784966670 12.23427765900 . . 81 . . . . 19356 1 8 . 1 1 21 21 ALA N N 15 84.4647891833 17.75079414990 . . 86 . . . . 19356 1 9 . 1 1 86 86 ALA N N 15 179.9921656080 20.23938020560 . . 89 . . . . 19356 1 10 . 1 1 57 57 GLY N N 15 160.5844982250 18.57914685730 . . 91 . . . . 19356 1 11 . 1 1 71 71 GLY N N 15 290.5035981460 46.54390735050 . . 94 . . . . 19356 1 12 . 1 1 16 16 GLY N N 15 322.3488683400 133.19849662800 . . 97 . . . . 19356 1 13 . 1 1 64 64 LYS N N 15 154.1159017820 9.26696142567 . . 116 . . . . 19356 1 14 . 1 1 84 84 THR N N 15 183.3656148640 11.46873542250 . . 132 . . . . 19356 1 15 . 1 1 79 79 ALA N N 15 85.1768216060 8.92439954686 . . 139 . . . . 19356 1 16 . 1 1 34 34 LEU N N 15 267.1075807450 118.19965510300 . . 143 . . . . 19356 1 17 . 1 1 54 54 ALA N N 15 205.7145344480 19.69827856320 . . 146 . . . . 19356 1 18 . 1 1 78 78 ASN N N 15 134.8712550960 16.10664846710 . . 150 . . . . 19356 1 19 . 1 1 75 75 LEU N N 15 314.5257440000 128.24267866700 . . 155 . . . . 19356 1 20 . 1 1 43 43 LEU N N 15 302.5938582490 93.53301977570 . . 169 . . . . 19356 1 21 . 1 1 60 60 ALA N N 15 114.9130655570 7.42089552019 . . 171 . . . . 19356 1 22 . 1 1 82 82 CYS N N 15 147.3046405260 7.82904886147 . . 225 . . . . 19356 1 23 . 1 1 18 18 TYR N N 15 179.1252737880 20.00315524960 . . 229 . . . . 19356 1 24 . 1 1 49 49 PHE N N 15 127.0594074550 6.65383759657 . . 231 . . . . 19356 1 25 . 1 1 45 45 ASN N N 15 82.7501786416 7.65454587021 . . 232 . . . . 19356 1 26 . 1 1 6 6 GLU N N 15 802.4879550690 135.38831262600 . . 234 . . . . 19356 1 27 . 1 1 27 27 ASP N N 15 140.1921203530 2.53271692514 . . 236 . . . . 19356 1 28 . 1 1 3 3 ALA N N 15 1751.4433393600 1956.69340709000 . . 238 . . . . 19356 1 29 . 1 1 70 70 THR N N 15 333.4788613560 46.38917241190 . . 243 . . . . 19356 1 30 . 1 1 8 8 GLN N N 15 488.4335102740 137.26339565800 . . 245 . . . . 19356 1 31 . 1 1 48 48 HIS N N 15 191.9438774170 27.81199093330 . . 246 . . . . 19356 1 32 . 1 1 32 32 ALA N N 15 197.9301964240 19.30504334650 . . 248 . . . . 19356 1 33 . 1 1 41 41 ALA N N 15 196.6236912520 19.48257712580 . . 250 . . . . 19356 1 34 . 1 1 69 69 ASN N N 15 431.2269847540 114.22383837200 . . 251 . . . . 19356 1 35 . 1 1 26 26 THR N N 15 128.9175488710 11.86718387390 . . 252 . . . . 19356 1 36 . 1 1 23 23 CYS N N 15 180.1008814150 28.07626428170 . . 254 . . . . 19356 1 37 . 1 1 31 31 VAL N N 15 314.8559935950 28.03663917950 . . 258 . . . . 19356 1 38 . 1 1 76 76 ILE N N 15 204.2575538540 45.47357539890 . . 260 . . . . 19356 1 39 . 1 1 28 28 VAL N N 15 169.0634081960 15.55037356280 . . 264 . . . . 19356 1 40 . 1 1 52 52 THR N N 15 96.4906714939 6.23077874652 . . 269 . . . . 19356 1 41 . 1 1 46 46 ALA N N 15 240.4773220600 81.61244613310 . . 273 . . . . 19356 1 42 . 1 1 42 42 THR N N 15 239.1840801430 26.64274366050 . . 275 . . . . 19356 1 43 . 1 1 12 12 THR N N 15 107.9400473040 20.62889532360 . . 277 . . . . 19356 1 44 . 1 1 7 7 ARG N N 15 450.9161484850 154.09106721900 . . 281 . . . . 19356 1 45 . 1 1 5 5 MET N N 15 624.0832276170 309.15775578100 . . 282 . . . . 19356 1 46 . 1 1 4 4 ALA N N 15 1283.3626736600 535.81027982100 . . 288 . . . . 19356 1 47 . 1 1 73 73 SER N N 15 329.6695063750 84.87033233820 . . 290 . . . . 19356 1 48 . 1 1 72 72 ASN N N 15 223.6852154770 49.00794528760 . . 294 . . . . 19356 1 49 . 1 1 58 58 GLN N N 15 123.8108531660 13.62229053110 . . 296 . . . . 19356 1 50 . 1 1 66 66 ASP N N 15 167.6366362570 24.72859708170 . . 303 . . . . 19356 1 51 . 1 1 30 30 GLY N N 15 238.1483184600 77.58907689020 . . 305 . . . . 19356 1 52 . 1 1 53 53 CYS N N 15 127.6910854710 14.34727715970 . . 310 . . . . 19356 1 53 . 1 1 20 20 THR N N 15 80.7728665495 6.72105012694 . . 311 . . . . 19356 1 54 . 1 1 11 11 TYR N N 15 273.2208856600 73.10998835430 . . 313 . . . . 19356 1 55 . 1 1 38 38 ASN N N 15 188.4984313910 28.27077515690 . . 314 . . . . 19356 1 56 . 1 1 88 88 LEU N N 15 214.0858120290 62.34147289260 . . 317 . . . . 19356 1 57 . 1 1 44 44 ALA N N 15 194.5616235490 24.66836343160 . . 319 . . . . 19356 1 58 . 1 1 15 15 SER N N 15 219.9317605180 30.63495705810 . . 321 . . . . 19356 1 59 . 1 1 50 50 GLU N N 15 107.7421109350 6.11678048309 . . 325 . . . . 19356 1 60 . 1 1 62 62 CYS N N 15 179.6710432830 30.90916130520 . . 326 . . . . 19356 1 61 . 1 1 65 65 ASP N N 15 201.2448362850 24.03976407830 . . 328 . . . . 19356 1 62 . 1 1 81 81 ASN N N 15 144.4971660850 20.20008698940 . . 330 . . . . 19356 1 63 . 1 1 55 55 ALA N N 15 200.2273563280 10.55079026850 . . 332 . . . . 19356 1 64 . 1 1 35 35 ASP N N 15 161.8565557870 22.53301423980 . . 335 . . . . 19356 1 65 . 1 1 56 56 ILE N N 15 51.6089435483 14.65110653610 . . 337 . . . . 19356 1 66 . 1 1 47 47 THR N N 15 153.3814016330 6.71760512293 . . 339 . . . . 19356 1 67 . 1 1 68 68 THR N N 15 330.8783153570 88.67780111870 . . 341 . . . . 19356 1 68 . 1 1 80 80 ALA N N 15 102.9370993210 9.58120126626 . . 344 . . . . 19356 1 69 . 1 1 19 19 GLY N N 15 102.9503542050 39.12624743630 . . 347 . . . . 19356 1 70 . 1 1 9 9 VAL N N 15 412.8476966820 60.23187044040 . . 350 . . . . 19356 1 71 . 1 1 59 59 ARG N N 15 121.6564969940 11.28303700730 . . 353 . . . . 19356 1 72 . 1 1 67 67 VAL N N 15 223.9623552660 42.63645434560 . . 356 . . . . 19356 1 73 . 1 1 51 51 SER N N 15 145.2721879000 10.82077042970 . . 363 . . . . 19356 1 74 . 1 1 74 74 PHE N N 15 146.1864712330 20.95783237430 . . 364 . . . . 19356 1 75 . 1 1 29 29 LEU N N 15 160.4269614370 17.43183389500 . . 368 . . . . 19356 1 76 . 1 1 77 77 ILE N N 15 133.8609050250 20.38025173670 . . 370 . . . . 19356 1 77 . 1 1 87 87 GLY N N 15 276.3173034620 105.08369619300 . . 371 . . . . 19356 1 78 . 1 1 36 36 CYS N N 15 80.0106336898 14.81834886810 . . 374 . . . . 19356 1 79 . 1 1 14 14 CYS N N 15 117.4661324650 9.05422838599 . . 518 . . . . 19356 1 80 . 1 1 33 33 ASP N N 15 197.9950347350 33.37763123740 . . 710 . . . . 19356 1 stop_ save_