data_5323 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5323 _Entry.Title ; Solution Structure of the Tenebrio molitor Antifreeze Protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-03-16 _Entry.Accession_date 2002-03-18 _Entry.Last_release_date 2002-03-18 _Entry.Original_release_date 2002-03-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Daley . E. . . 5323 2 L. Spyracopoulos . . . . 5323 3 Z. Jia . . . . 5323 4 P. Davies . L. . . 5323 5 B. Sykes . D. . . 5323 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5323 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 85 5323 '1H chemical shifts' 420 5323 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-05-10 . original BMRB . 5323 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5323 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11969412 _Citation.Full_citation . _Citation.Title ; Structure and Dynamics of a beta-Helical Antifreeze Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 5515 _Citation.Page_last 5525 _Citation.Year 2002 _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 M. Daley . E. . . 5323 1 2 L. Spyracopoulos . . . . 5323 1 3 Z. Jia . . . . 5323 1 4 P. Davies . L. . . 5323 1 5 B. Sykes . D. . . 5323 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID beta-helix 5323 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TmAFP_or_TmTHP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TmAFP_or_TmTHP _Assembly.Entry_ID 5323 _Assembly.ID 1 _Assembly.Name 'Thermal hysteresis protein isoform YL-1 (2-14)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5323 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Thermal hysteresis protein isoform YL-1 (2-14)' 1 $TmAFP . . . native . . . . . 5323 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_asym_ID_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_asym_ID_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 2 2 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . . . 5323 1 2 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 5323 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 5323 1 4 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 5323 1 5 disulfide single . 1 . 1 CYS 39 39 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . . . 5323 1 6 disulfide single . 1 . 1 CYS 51 51 SG . 1 . 1 CYS 57 57 SG . . . . . . . . . . . . 5323 1 7 disulfide single . 1 . 1 CYS 63 63 SG . 1 . 1 CYS 69 69 SG . . . . . . . . . . . . 5323 1 8 disulfide single . 1 . 1 CYS 75 75 SG . 1 . 1 CYS 81 81 SG . . . . . . . . . . . . 5323 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1L1I . . . . . . 5323 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Thermal hysteresis protein isoform YL-1 (2-14)' system 5323 1 'TmAFP or TmTHP' abbreviation 5323 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'antifreeze protein' 5323 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TmAFP _Entity.Sf_category entity _Entity.Sf_framecode TmAFP _Entity.Entry_ID 5323 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Tenebrio molitor antifreeze protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QCTGGADCTSCTGACTGCGN CPNAVTCTNSQHCVKANTCT GSTDCNTAQTCTNSKDCFEA NTCTDSTNCYKATACTNSSG CPGH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . no PDB 1EZG . 'Crystal Structure Of Antifreeze Protein From The Beetle, Tenebrio Molitor' . . . . . 100.00 84 100.00 100.00 2.37e-36 . . . . 5323 1 . no PDB 1L1I . 'Solution Structure Of The Tenebrio Molitor Antifreeze Protein' . . . . . 100.00 84 100.00 100.00 2.37e-36 . . . . 5323 1 . no GenBank AAB70750 . 'thermal hysteresis protein isoform YL-1 (2-14) precursor [Tenebrio molitor]' . . . . . 100.00 112 100.00 100.00 5.60e-37 . . . . 5323 1 . no GenBank ABA46869 . 'thermal hysteresis protein isoform AFP84a [Tenebrio molitor]' . . . . . 100.00 84 98.81 100.00 5.55e-36 . . . . 5323 1 . no GenBank ABB29471 . 'thermal hysteresis protein isoform AFP84b [Tenebrio molitor]' . . . . . 100.00 84 98.81 100.00 5.55e-36 . . . . 5323 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Tenebrio molitor antifreeze protein' common 5323 1 TmAFP abbreviation 5323 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 . GLN . 5323 1 2 . CYS . 5323 1 3 . THR . 5323 1 4 . GLY . 5323 1 5 . GLY . 5323 1 6 . ALA . 5323 1 7 . ASP . 5323 1 8 . CYS . 5323 1 9 . THR . 5323 1 10 . SER . 5323 1 11 . CYS . 5323 1 12 . THR . 5323 1 13 . GLY . 5323 1 14 . ALA . 5323 1 15 . CYS . 5323 1 16 . THR . 5323 1 17 . GLY . 5323 1 18 . CYS . 5323 1 19 . GLY . 5323 1 20 . ASN . 5323 1 21 . CYS . 5323 1 22 . PRO . 5323 1 23 . ASN . 5323 1 24 . ALA . 5323 1 25 . VAL . 5323 1 26 . THR . 5323 1 27 . CYS . 5323 1 28 . THR . 5323 1 29 . ASN . 5323 1 30 . SER . 5323 1 31 . GLN . 5323 1 32 . HIS . 5323 1 33 . CYS . 5323 1 34 . VAL . 5323 1 35 . LYS . 5323 1 36 . ALA . 5323 1 37 . ASN . 5323 1 38 . THR . 5323 1 39 . CYS . 5323 1 40 . THR . 5323 1 41 . GLY . 5323 1 42 . SER . 5323 1 43 . THR . 5323 1 44 . ASP . 5323 1 45 . CYS . 5323 1 46 . ASN . 5323 1 47 . THR . 5323 1 48 . ALA . 5323 1 49 . GLN . 5323 1 50 . THR . 5323 1 51 . CYS . 5323 1 52 . THR . 5323 1 53 . ASN . 5323 1 54 . SER . 5323 1 55 . LYS . 5323 1 56 . ASP . 5323 1 57 . CYS . 5323 1 58 . PHE . 5323 1 59 . GLU . 5323 1 60 . ALA . 5323 1 61 . ASN . 5323 1 62 . THR . 5323 1 63 . CYS . 5323 1 64 . THR . 5323 1 65 . ASP . 5323 1 66 . SER . 5323 1 67 . THR . 5323 1 68 . ASN . 5323 1 69 . CYS . 5323 1 70 . TYR . 5323 1 71 . LYS . 5323 1 72 . ALA . 5323 1 73 . THR . 5323 1 74 . ALA . 5323 1 75 . CYS . 5323 1 76 . THR . 5323 1 77 . ASN . 5323 1 78 . SER . 5323 1 79 . SER . 5323 1 80 . GLY . 5323 1 81 . CYS . 5323 1 82 . PRO . 5323 1 83 . GLY . 5323 1 84 . HIS . 5323 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 . GLN 1 1 5323 1 . CYS 2 2 5323 1 . THR 3 3 5323 1 . GLY 4 4 5323 1 . GLY 5 5 5323 1 . ALA 6 6 5323 1 . ASP 7 7 5323 1 . CYS 8 8 5323 1 . THR 9 9 5323 1 . SER 10 10 5323 1 . CYS 11 11 5323 1 . THR 12 12 5323 1 . GLY 13 13 5323 1 . ALA 14 14 5323 1 . CYS 15 15 5323 1 . THR 16 16 5323 1 . GLY 17 17 5323 1 . CYS 18 18 5323 1 . GLY 19 19 5323 1 . ASN 20 20 5323 1 . CYS 21 21 5323 1 . PRO 22 22 5323 1 . ASN 23 23 5323 1 . ALA 24 24 5323 1 . VAL 25 25 5323 1 . THR 26 26 5323 1 . CYS 27 27 5323 1 . THR 28 28 5323 1 . ASN 29 29 5323 1 . SER 30 30 5323 1 . GLN 31 31 5323 1 . HIS 32 32 5323 1 . CYS 33 33 5323 1 . VAL 34 34 5323 1 . LYS 35 35 5323 1 . ALA 36 36 5323 1 . ASN 37 37 5323 1 . THR 38 38 5323 1 . CYS 39 39 5323 1 . THR 40 40 5323 1 . GLY 41 41 5323 1 . SER 42 42 5323 1 . THR 43 43 5323 1 . ASP 44 44 5323 1 . CYS 45 45 5323 1 . ASN 46 46 5323 1 . THR 47 47 5323 1 . ALA 48 48 5323 1 . GLN 49 49 5323 1 . THR 50 50 5323 1 . CYS 51 51 5323 1 . THR 52 52 5323 1 . ASN 53 53 5323 1 . SER 54 54 5323 1 . LYS 55 55 5323 1 . ASP 56 56 5323 1 . CYS 57 57 5323 1 . PHE 58 58 5323 1 . GLU 59 59 5323 1 . ALA 60 60 5323 1 . ASN 61 61 5323 1 . THR 62 62 5323 1 . CYS 63 63 5323 1 . THR 64 64 5323 1 . ASP 65 65 5323 1 . SER 66 66 5323 1 . THR 67 67 5323 1 . ASN 68 68 5323 1 . CYS 69 69 5323 1 . TYR 70 70 5323 1 . LYS 71 71 5323 1 . ALA 72 72 5323 1 . THR 73 73 5323 1 . ALA 74 74 5323 1 . CYS 75 75 5323 1 . THR 76 76 5323 1 . ASN 77 77 5323 1 . SER 78 78 5323 1 . SER 79 79 5323 1 . GLY 80 80 5323 1 . CYS 81 81 5323 1 . PRO 82 82 5323 1 . GLY 83 83 5323 1 . HIS 84 84 5323 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 5323 _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 $TmAFP . 7067 . . 'Tenebrio molitor' 'yellow mealworm beetle' . . Eukaryota Metazoa Tenebrio molitor . . . . . . . . . . . . . 5323 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 5323 _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 $TmAFP . 'recombinant technology' . . . . . . . . . . . . . . . . 5323 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5323 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Tenebrio molitor antifreeze protein' [U-15N] . . 1 $TmAFP . . 0.4 . . mM . . . . 5323 1 2 H2O . . . . . . . 90 . . % . . . . 5323 1 3 D2O . . . . . . . 10 . . % . . . . 5323 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5323 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Tenebrio molitor antifreeze protein' . . . 1 $TmAFP . . 1.0 . . mM . . . . 5323 2 2 H2O . . . . . . . 90 . . % . . . . 5323 2 3 D2O . . . . . . . 10 . . % . . . . 5323 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5323 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Tenebrio molitor antifreeze protein' . . . 1 $TmAFP . . 1.0 . . mM . . . . 5323 3 2 D2O . . . . . . . 100 . . % . . . . 5323 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5323 _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' 0 . mM 5323 1 pH 5.5 0.1 n/a 5323 1 pressure 1 . atm 5323 1 temperature 303 0.1 K 5323 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5323 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version 6.1B _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5323 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5323 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version sgi6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5323 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5323 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version 4.1.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5323 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5323 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version 1.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5323 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5323 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5323 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5323 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian Unity . 600 . . . 5323 1 2 NMR_spectrometer_2 Varian INOVA . 800 . . . 5323 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 5323 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-edited TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5323 1 2 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5323 1 3 HNHB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5323 1 4 '3D 15N-edited NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5323 1 5 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5323 1 6 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5323 1 7 13C-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5323 1 8 15N-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5323 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5323 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5323 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329144 . . . . . 5323 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5323 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 15N-edited TOCSY' 1 $sample_1 . 5323 1 2 HNHA 1 $sample_1 . 5323 1 3 HNHB 1 $sample_1 . 5323 1 4 '3D 15N-edited NOESY' 1 $sample_1 . 5323 1 5 '2D TOCSY' 1 $sample_1 . 5323 1 6 '2D NOESY' 1 $sample_1 . 5323 1 7 13C-HSQC 1 $sample_1 . 5323 1 8 15N-HSQC 1 $sample_1 . 5323 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 CYS HA H 1 4.920 0.03 . 1 . . . . . . . . . 5323 1 2 . 1 1 3 3 THR N N 15 114.111 0.4 . 1 . . . . . . . . . 5323 1 3 . 1 1 3 3 THR H H 1 7.800 0.03 . 1 . . . . . . . . . 5323 1 4 . 1 1 3 3 THR HA H 1 5.288 0.03 . 1 . . . . . . . . . 5323 1 5 . 1 1 3 3 THR HB H 1 4.135 0.03 . 1 . . . . . . . . . 5323 1 6 . 1 1 3 3 THR HG21 H 1 1.148 0.03 . 1 . . . . . . . . . 5323 1 7 . 1 1 3 3 THR HG22 H 1 1.148 0.03 . 1 . . . . . . . . . 5323 1 8 . 1 1 3 3 THR HG23 H 1 1.148 0.03 . 1 . . . . . . . . . 5323 1 9 . 1 1 4 4 GLY N N 15 111.910 0.4 . 1 . . . . . . . . . 5323 1 10 . 1 1 4 4 GLY H H 1 8.143 0.03 . 1 . . . . . . . . . 5323 1 11 . 1 1 4 4 GLY HA3 H 1 4.158 0.03 . 2 . . . . . . . . . 5323 1 12 . 1 1 4 4 GLY HA2 H 1 3.999 0.03 . 2 . . . . . . . . . 5323 1 13 . 1 1 5 5 GLY N N 15 103.175 0.4 . 1 . . . . . . . . . 5323 1 14 . 1 1 5 5 GLY H H 1 7.712 0.03 . 1 . . . . . . . . . 5323 1 15 . 1 1 5 5 GLY HA3 H 1 4.213 0.03 . 2 . . . . . . . . . 5323 1 16 . 1 1 5 5 GLY HA2 H 1 4.007 0.03 . 2 . . . . . . . . . 5323 1 17 . 1 1 6 6 ALA N N 15 120.946 0.4 . 1 . . . . . . . . . 5323 1 18 . 1 1 6 6 ALA H H 1 8.309 0.03 . 1 . . . . . . . . . 5323 1 19 . 1 1 6 6 ALA HA H 1 4.473 0.03 . 1 . . . . . . . . . 5323 1 20 . 1 1 6 6 ALA HB1 H 1 1.440 0.03 . 1 . . . . . . . . . 5323 1 21 . 1 1 6 6 ALA HB2 H 1 1.440 0.03 . 1 . . . . . . . . . 5323 1 22 . 1 1 6 6 ALA HB3 H 1 1.440 0.03 . 1 . . . . . . . . . 5323 1 23 . 1 1 7 7 ASP N N 15 115.106 0.4 . 1 . . . . . . . . . 5323 1 24 . 1 1 7 7 ASP H H 1 8.121 0.03 . 1 . . . . . . . . . 5323 1 25 . 1 1 7 7 ASP HA H 1 4.954 0.03 . 1 . . . . . . . . . 5323 1 26 . 1 1 7 7 ASP HB3 H 1 2.915 0.03 . 2 . . . . . . . . . 5323 1 27 . 1 1 7 7 ASP HB2 H 1 2.598 0.03 . 2 . . . . . . . . . 5323 1 28 . 1 1 8 8 CYS N N 15 125.780 0.4 . 1 . . . . . . . . . 5323 1 29 . 1 1 8 8 CYS H H 1 8.547 0.03 . 1 . . . . . . . . . 5323 1 30 . 1 1 8 8 CYS HA H 1 5.193 0.03 . 1 . . . . . . . . . 5323 1 31 . 1 1 8 8 CYS HB3 H 1 4.264 0.03 . 2 . . . . . . . . . 5323 1 32 . 1 1 8 8 CYS HB2 H 1 3.320 0.03 . 2 . . . . . . . . . 5323 1 33 . 1 1 9 9 THR N N 15 122.134 0.4 . 1 . . . . . . . . . 5323 1 34 . 1 1 9 9 THR H H 1 8.847 0.03 . 1 . . . . . . . . . 5323 1 35 . 1 1 9 9 THR HA H 1 4.673 0.03 . 1 . . . . . . . . . 5323 1 36 . 1 1 9 9 THR HB H 1 3.640 0.03 . 1 . . . . . . . . . 5323 1 37 . 1 1 9 9 THR HG21 H 1 1.175 0.03 . 1 . . . . . . . . . 5323 1 38 . 1 1 9 9 THR HG22 H 1 1.175 0.03 . 1 . . . . . . . . . 5323 1 39 . 1 1 9 9 THR HG23 H 1 1.175 0.03 . 1 . . . . . . . . . 5323 1 40 . 1 1 10 10 SER N N 15 111.052 0.4 . 1 . . . . . . . . . 5323 1 41 . 1 1 10 10 SER H H 1 8.200 0.03 . 1 . . . . . . . . . 5323 1 42 . 1 1 10 10 SER HA H 1 4.225 0.03 . 1 . . . . . . . . . 5323 1 43 . 1 1 10 10 SER HB3 H 1 4.050 0.03 . 2 . . . . . . . . . 5323 1 44 . 1 1 10 10 SER HB2 H 1 3.970 0.03 . 2 . . . . . . . . . 5323 1 45 . 1 1 11 11 CYS N N 15 120.668 0.4 . 1 . . . . . . . . . 5323 1 46 . 1 1 11 11 CYS H H 1 7.907 0.03 . 1 . . . . . . . . . 5323 1 47 . 1 1 11 11 CYS HA H 1 4.444 0.03 . 1 . . . . . . . . . 5323 1 48 . 1 1 11 11 CYS HB3 H 1 3.708 0.03 . 2 . . . . . . . . . 5323 1 49 . 1 1 11 11 CYS HB2 H 1 3.628 0.03 . 2 . . . . . . . . . 5323 1 50 . 1 1 12 12 THR N N 15 121.145 0.4 . 1 . . . . . . . . . 5323 1 51 . 1 1 12 12 THR H H 1 8.070 0.03 . 1 . . . . . . . . . 5323 1 52 . 1 1 12 12 THR HA H 1 4.768 0.03 . 1 . . . . . . . . . 5323 1 53 . 1 1 12 12 THR HB H 1 4.670 0.03 . 1 . . . . . . . . . 5323 1 54 . 1 1 12 12 THR HG21 H 1 1.155 0.03 . 1 . . . . . . . . . 5323 1 55 . 1 1 12 12 THR HG22 H 1 1.155 0.03 . 1 . . . . . . . . . 5323 1 56 . 1 1 12 12 THR HG23 H 1 1.155 0.03 . 1 . . . . . . . . . 5323 1 57 . 1 1 13 13 GLY N N 15 111.965 0.4 . 1 . . . . . . . . . 5323 1 58 . 1 1 13 13 GLY H H 1 7.374 0.03 . 1 . . . . . . . . . 5323 1 59 . 1 1 13 13 GLY HA3 H 1 4.634 0.03 . 2 . . . . . . . . . 5323 1 60 . 1 1 13 13 GLY HA2 H 1 3.518 0.03 . 2 . . . . . . . . . 5323 1 61 . 1 1 14 14 ALA N N 15 130.498 0.4 . 1 . . . . . . . . . 5323 1 62 . 1 1 14 14 ALA H H 1 8.428 0.03 . 1 . . . . . . . . . 5323 1 63 . 1 1 14 14 ALA HA H 1 4.822 0.03 . 1 . . . . . . . . . 5323 1 64 . 1 1 14 14 ALA HB1 H 1 1.131 0.03 . 1 . . . . . . . . . 5323 1 65 . 1 1 14 14 ALA HB2 H 1 1.131 0.03 . 1 . . . . . . . . . 5323 1 66 . 1 1 14 14 ALA HB3 H 1 1.131 0.03 . 1 . . . . . . . . . 5323 1 67 . 1 1 15 15 CYS N N 15 126.655 0.4 . 1 . . . . . . . . . 5323 1 68 . 1 1 15 15 CYS H H 1 8.704 0.03 . 1 . . . . . . . . . 5323 1 69 . 1 1 15 15 CYS HA H 1 5.336 0.03 . 1 . . . . . . . . . 5323 1 70 . 1 1 15 15 CYS HB3 H 1 3.732 0.03 . 2 . . . . . . . . . 5323 1 71 . 1 1 15 15 CYS HB2 H 1 3.639 0.03 . 2 . . . . . . . . . 5323 1 72 . 1 1 16 16 THR N N 15 122.740 0.4 . 1 . . . . . . . . . 5323 1 73 . 1 1 16 16 THR H H 1 9.228 0.03 . 1 . . . . . . . . . 5323 1 74 . 1 1 16 16 THR HA H 1 5.268 0.03 . 1 . . . . . . . . . 5323 1 75 . 1 1 16 16 THR HB H 1 3.965 0.03 . 1 . . . . . . . . . 5323 1 76 . 1 1 16 16 THR HG21 H 1 1.126 0.03 . 1 . . . . . . . . . 5323 1 77 . 1 1 16 16 THR HG22 H 1 1.126 0.03 . 1 . . . . . . . . . 5323 1 78 . 1 1 16 16 THR HG23 H 1 1.126 0.03 . 1 . . . . . . . . . 5323 1 79 . 1 1 17 17 GLY N N 15 114.800 0.4 . 1 . . . . . . . . . 5323 1 80 . 1 1 17 17 GLY H H 1 8.246 0.03 . 1 . . . . . . . . . 5323 1 81 . 1 1 17 17 GLY HA3 H 1 4.288 0.03 . 2 . . . . . . . . . 5323 1 82 . 1 1 17 17 GLY HA2 H 1 3.886 0.03 . 2 . . . . . . . . . 5323 1 83 . 1 1 18 18 CYS N N 15 118.500 0.4 . 1 . . . . . . . . . 5323 1 84 . 1 1 18 18 CYS H H 1 8.178 0.03 . 1 . . . . . . . . . 5323 1 85 . 1 1 18 18 CYS HA H 1 5.270 0.03 . 1 . . . . . . . . . 5323 1 86 . 1 1 18 18 CYS HB3 H 1 3.390 0.03 . 2 . . . . . . . . . 5323 1 87 . 1 1 18 18 CYS HB2 H 1 2.384 0.03 . 2 . . . . . . . . . 5323 1 88 . 1 1 19 19 GLY N N 15 109.200 0.4 . 1 . . . . . . . . . 5323 1 89 . 1 1 19 19 GLY H H 1 8.397 0.03 . 1 . . . . . . . . . 5323 1 90 . 1 1 19 19 GLY HA3 H 1 4.282 0.03 . 2 . . . . . . . . . 5323 1 91 . 1 1 19 19 GLY HA2 H 1 3.877 0.03 . 2 . . . . . . . . . 5323 1 92 . 1 1 20 20 ASN N N 15 113.100 0.4 . 1 . . . . . . . . . 5323 1 93 . 1 1 20 20 ASN H H 1 6.662 0.03 . 1 . . . . . . . . . 5323 1 94 . 1 1 20 20 ASN HA H 1 4.868 0.03 . 1 . . . . . . . . . 5323 1 95 . 1 1 20 20 ASN HB3 H 1 3.143 0.03 . 2 . . . . . . . . . 5323 1 96 . 1 1 20 20 ASN HB2 H 1 3.059 0.03 . 2 . . . . . . . . . 5323 1 97 . 1 1 20 20 ASN ND2 N 15 111.442 0.4 . 1 . . . . . . . . . 5323 1 98 . 1 1 20 20 ASN HD21 H 1 7.439 0.03 . 2 . . . . . . . . . 5323 1 99 . 1 1 20 20 ASN HD22 H 1 6.627 0.03 . 2 . . . . . . . . . 5323 1 100 . 1 1 21 21 CYS N N 15 123.100 0.4 . 1 . . . . . . . . . 5323 1 101 . 1 1 21 21 CYS H H 1 8.397 0.03 . 1 . . . . . . . . . 5323 1 102 . 1 1 21 21 CYS HA H 1 5.207 0.03 . 1 . . . . . . . . . 5323 1 103 . 1 1 21 21 CYS HB3 H 1 3.703 0.03 . 2 . . . . . . . . . 5323 1 104 . 1 1 21 21 CYS HB2 H 1 3.376 0.03 . 2 . . . . . . . . . 5323 1 105 . 1 1 22 22 PRO HA H 1 5.075 0.03 . 1 . . . . . . . . . 5323 1 106 . 1 1 22 22 PRO HB3 H 1 2.730 0.03 . 2 . . . . . . . . . 5323 1 107 . 1 1 22 22 PRO HB2 H 1 2.670 0.03 . 2 . . . . . . . . . 5323 1 108 . 1 1 22 22 PRO HG3 H 1 2.680 0.03 . 2 . . . . . . . . . 5323 1 109 . 1 1 22 22 PRO HG2 H 1 2.640 0.03 . 2 . . . . . . . . . 5323 1 110 . 1 1 22 22 PRO HD3 H 1 3.730 0.03 . 2 . . . . . . . . . 5323 1 111 . 1 1 22 22 PRO HD2 H 1 3.640 0.03 . 2 . . . . . . . . . 5323 1 112 . 1 1 23 23 ASN N N 15 115.193 0.4 . 1 . . . . . . . . . 5323 1 113 . 1 1 23 23 ASN H H 1 8.964 0.03 . 1 . . . . . . . . . 5323 1 114 . 1 1 23 23 ASN HA H 1 5.028 0.03 . 1 . . . . . . . . . 5323 1 115 . 1 1 23 23 ASN HB3 H 1 2.710 0.03 . 2 . . . . . . . . . 5323 1 116 . 1 1 23 23 ASN HB2 H 1 2.433 0.03 . 2 . . . . . . . . . 5323 1 117 . 1 1 23 23 ASN ND2 N 15 116.764 0.4 . 1 . . . . . . . . . 5323 1 118 . 1 1 23 23 ASN HD21 H 1 8.132 0.03 . 2 . . . . . . . . . 5323 1 119 . 1 1 23 23 ASN HD22 H 1 7.271 0.03 . 2 . . . . . . . . . 5323 1 120 . 1 1 24 24 ALA N N 15 124.552 0.4 . 1 . . . . . . . . . 5323 1 121 . 1 1 24 24 ALA H H 1 6.755 0.03 . 1 . . . . . . . . . 5323 1 122 . 1 1 24 24 ALA HA H 1 4.023 0.03 . 1 . . . . . . . . . 5323 1 123 . 1 1 24 24 ALA HB1 H 1 1.663 0.03 . 1 . . . . . . . . . 5323 1 124 . 1 1 24 24 ALA HB2 H 1 1.663 0.03 . 1 . . . . . . . . . 5323 1 125 . 1 1 24 24 ALA HB3 H 1 1.663 0.03 . 1 . . . . . . . . . 5323 1 126 . 1 1 25 25 VAL N N 15 115.600 0.4 . 1 . . . . . . . . . 5323 1 127 . 1 1 25 25 VAL H H 1 8.075 0.03 . 1 . . . . . . . . . 5323 1 128 . 1 1 25 25 VAL HA H 1 4.339 0.03 . 1 . . . . . . . . . 5323 1 129 . 1 1 25 25 VAL HB H 1 2.229 0.03 . 1 . . . . . . . . . 5323 1 130 . 1 1 25 25 VAL HG21 H 1 1.069 0.03 . 1 . . . . . . . . . 5323 1 131 . 1 1 25 25 VAL HG22 H 1 1.069 0.03 . 1 . . . . . . . . . 5323 1 132 . 1 1 25 25 VAL HG23 H 1 1.069 0.03 . 1 . . . . . . . . . 5323 1 133 . 1 1 25 25 VAL HG11 H 1 1.069 0.03 . 1 . . . . . . . . . 5323 1 134 . 1 1 25 25 VAL HG12 H 1 1.069 0.03 . 1 . . . . . . . . . 5323 1 135 . 1 1 25 25 VAL HG13 H 1 1.069 0.03 . 1 . . . . . . . . . 5323 1 136 . 1 1 26 26 THR N N 15 113.400 0.4 . 1 . . . . . . . . . 5323 1 137 . 1 1 26 26 THR H H 1 7.745 0.03 . 1 . . . . . . . . . 5323 1 138 . 1 1 26 26 THR HA H 1 4.970 0.03 . 1 . . . . . . . . . 5323 1 139 . 1 1 26 26 THR HB H 1 3.970 0.03 . 1 . . . . . . . . . 5323 1 140 . 1 1 26 26 THR HG21 H 1 1.186 0.03 . 1 . . . . . . . . . 5323 1 141 . 1 1 26 26 THR HG22 H 1 1.186 0.03 . 1 . . . . . . . . . 5323 1 142 . 1 1 26 26 THR HG23 H 1 1.186 0.03 . 1 . . . . . . . . . 5323 1 143 . 1 1 27 27 CYS N N 15 120.860 0.4 . 1 . . . . . . . . . 5323 1 144 . 1 1 27 27 CYS H H 1 8.190 0.03 . 1 . . . . . . . . . 5323 1 145 . 1 1 27 27 CYS HA H 1 5.205 0.03 . 1 . . . . . . . . . 5323 1 146 . 1 1 27 27 CYS HB3 H 1 3.644 0.03 . 2 . . . . . . . . . 5323 1 147 . 1 1 27 27 CYS HB2 H 1 3.441 0.03 . 2 . . . . . . . . . 5323 1 148 . 1 1 28 28 THR N N 15 120.332 0.4 . 1 . . . . . . . . . 5323 1 149 . 1 1 28 28 THR H H 1 8.494 0.03 . 1 . . . . . . . . . 5323 1 150 . 1 1 28 28 THR HA H 1 5.194 0.03 . 1 . . . . . . . . . 5323 1 151 . 1 1 28 28 THR HB H 1 3.972 0.03 . 1 . . . . . . . . . 5323 1 152 . 1 1 28 28 THR HG21 H 1 1.125 0.03 . 1 . . . . . . . . . 5323 1 153 . 1 1 28 28 THR HG22 H 1 1.125 0.03 . 1 . . . . . . . . . 5323 1 154 . 1 1 28 28 THR HG23 H 1 1.125 0.03 . 1 . . . . . . . . . 5323 1 155 . 1 1 29 29 ASN N N 15 128.927 0.4 . 1 . . . . . . . . . 5323 1 156 . 1 1 29 29 ASN H H 1 9.176 0.03 . 1 . . . . . . . . . 5323 1 157 . 1 1 29 29 ASN HA H 1 5.008 0.03 . 1 . . . . . . . . . 5323 1 158 . 1 1 29 29 ASN HB3 H 1 3.101 0.03 . 2 . . . . . . . . . 5323 1 159 . 1 1 29 29 ASN HB2 H 1 2.816 0.03 . 2 . . . . . . . . . 5323 1 160 . 1 1 29 29 ASN ND2 N 15 111.780 0.4 . 1 . . . . . . . . . 5323 1 161 . 1 1 29 29 ASN HD21 H 1 7.644 0.03 . 2 . . . . . . . . . 5323 1 162 . 1 1 29 29 ASN HD22 H 1 6.777 0.03 . 2 . . . . . . . . . 5323 1 163 . 1 1 30 30 SER N N 15 112.250 0.4 . 1 . . . . . . . . . 5323 1 164 . 1 1 30 30 SER H H 1 8.236 0.03 . 1 . . . . . . . . . 5323 1 165 . 1 1 30 30 SER HA H 1 5.489 0.03 . 1 . . . . . . . . . 5323 1 166 . 1 1 30 30 SER HB3 H 1 4.491 0.03 . 2 . . . . . . . . . 5323 1 167 . 1 1 30 30 SER HB2 H 1 3.225 0.03 . 2 . . . . . . . . . 5323 1 168 . 1 1 31 31 GLN N N 15 116.850 0.4 . 1 . . . . . . . . . 5323 1 169 . 1 1 31 31 GLN H H 1 7.529 0.03 . 1 . . . . . . . . . 5323 1 170 . 1 1 31 31 GLN HA H 1 5.147 0.03 . 1 . . . . . . . . . 5323 1 171 . 1 1 31 31 GLN HB3 H 1 1.885 0.03 . 2 . . . . . . . . . 5323 1 172 . 1 1 31 31 GLN HB2 H 1 1.334 0.03 . 2 . . . . . . . . . 5323 1 173 . 1 1 31 31 GLN HG3 H 1 2.182 0.03 . 1 . . . . . . . . . 5323 1 174 . 1 1 31 31 GLN HG2 H 1 2.182 0.03 . 1 . . . . . . . . . 5323 1 175 . 1 1 32 32 HIS N N 15 114.750 0.4 . 1 . . . . . . . . . 5323 1 176 . 1 1 32 32 HIS H H 1 7.519 0.03 . 1 . . . . . . . . . 5323 1 177 . 1 1 32 32 HIS HA H 1 4.721 0.03 . 1 . . . . . . . . . 5323 1 178 . 1 1 32 32 HIS HB3 H 1 3.713 0.03 . 2 . . . . . . . . . 5323 1 179 . 1 1 32 32 HIS HB2 H 1 3.577 0.03 . 2 . . . . . . . . . 5323 1 180 . 1 1 33 33 CYS N N 15 119.710 0.4 . 1 . . . . . . . . . 5323 1 181 . 1 1 33 33 CYS H H 1 7.805 0.03 . 1 . . . . . . . . . 5323 1 182 . 1 1 33 33 CYS HA H 1 4.844 0.03 . 1 . . . . . . . . . 5323 1 183 . 1 1 33 33 CYS HB3 H 1 3.844 0.03 . 2 . . . . . . . . . 5323 1 184 . 1 1 33 33 CYS HB2 H 1 2.999 0.03 . 2 . . . . . . . . . 5323 1 185 . 1 1 34 34 VAL N N 15 111.820 0.4 . 1 . . . . . . . . . 5323 1 186 . 1 1 34 34 VAL H H 1 7.086 0.03 . 1 . . . . . . . . . 5323 1 187 . 1 1 34 34 VAL HA H 1 4.324 0.03 . 1 . . . . . . . . . 5323 1 188 . 1 1 34 34 VAL HB H 1 2.370 0.03 . 1 . . . . . . . . . 5323 1 189 . 1 1 34 34 VAL HG21 H 1 1.035 0.03 . 1 . . . . . . . . . 5323 1 190 . 1 1 34 34 VAL HG22 H 1 1.035 0.03 . 1 . . . . . . . . . 5323 1 191 . 1 1 34 34 VAL HG23 H 1 1.035 0.03 . 1 . . . . . . . . . 5323 1 192 . 1 1 34 34 VAL HG11 H 1 1.035 0.03 . 1 . . . . . . . . . 5323 1 193 . 1 1 34 34 VAL HG12 H 1 1.035 0.03 . 1 . . . . . . . . . 5323 1 194 . 1 1 34 34 VAL HG13 H 1 1.035 0.03 . 1 . . . . . . . . . 5323 1 195 . 1 1 35 35 LYS N N 15 121.916 0.4 . 1 . . . . . . . . . 5323 1 196 . 1 1 35 35 LYS H H 1 8.675 0.03 . 1 . . . . . . . . . 5323 1 197 . 1 1 35 35 LYS HA H 1 4.393 0.03 . 1 . . . . . . . . . 5323 1 198 . 1 1 35 35 LYS HB3 H 1 1.603 0.03 . 1 . . . . . . . . . 5323 1 199 . 1 1 35 35 LYS HB2 H 1 1.603 0.03 . 1 . . . . . . . . . 5323 1 200 . 1 1 35 35 LYS HG3 H 1 1.391 0.03 . 1 . . . . . . . . . 5323 1 201 . 1 1 35 35 LYS HG2 H 1 1.391 0.03 . 1 . . . . . . . . . 5323 1 202 . 1 1 35 35 LYS HD3 H 1 1.840 0.03 . 1 . . . . . . . . . 5323 1 203 . 1 1 35 35 LYS HD2 H 1 1.840 0.03 . 1 . . . . . . . . . 5323 1 204 . 1 1 35 35 LYS HE3 H 1 3.060 0.03 . 1 . . . . . . . . . 5323 1 205 . 1 1 35 35 LYS HE2 H 1 3.060 0.03 . 1 . . . . . . . . . 5323 1 206 . 1 1 36 36 ALA N N 15 125.075 0.4 . 1 . . . . . . . . . 5323 1 207 . 1 1 36 36 ALA H H 1 6.915 0.03 . 1 . . . . . . . . . 5323 1 208 . 1 1 36 36 ALA HA H 1 4.164 0.03 . 1 . . . . . . . . . 5323 1 209 . 1 1 36 36 ALA HB1 H 1 1.308 0.03 . 1 . . . . . . . . . 5323 1 210 . 1 1 36 36 ALA HB2 H 1 1.308 0.03 . 1 . . . . . . . . . 5323 1 211 . 1 1 36 36 ALA HB3 H 1 1.308 0.03 . 1 . . . . . . . . . 5323 1 212 . 1 1 37 37 ASN N N 15 117.052 0.4 . 1 . . . . . . . . . 5323 1 213 . 1 1 37 37 ASN H H 1 9.440 0.03 . 1 . . . . . . . . . 5323 1 214 . 1 1 37 37 ASN HA H 1 4.861 0.03 . 1 . . . . . . . . . 5323 1 215 . 1 1 37 37 ASN HB3 H 1 3.023 0.03 . 2 . . . . . . . . . 5323 1 216 . 1 1 37 37 ASN HB2 H 1 2.946 0.03 . 2 . . . . . . . . . 5323 1 217 . 1 1 37 37 ASN ND2 N 15 113.281 0.4 . 1 . . . . . . . . . 5323 1 218 . 1 1 37 37 ASN HD21 H 1 7.838 0.03 . 2 . . . . . . . . . 5323 1 219 . 1 1 37 37 ASN HD22 H 1 7.021 0.03 . 2 . . . . . . . . . 5323 1 220 . 1 1 38 38 THR N N 15 112.560 0.4 . 1 . . . . . . . . . 5323 1 221 . 1 1 38 38 THR H H 1 7.256 0.03 . 1 . . . . . . . . . 5323 1 222 . 1 1 38 38 THR HA H 1 5.030 0.03 . 1 . . . . . . . . . 5323 1 223 . 1 1 38 38 THR HB H 1 3.946 0.03 . 1 . . . . . . . . . 5323 1 224 . 1 1 38 38 THR HG21 H 1 1.181 0.03 . 1 . . . . . . . . . 5323 1 225 . 1 1 38 38 THR HG22 H 1 1.181 0.03 . 1 . . . . . . . . . 5323 1 226 . 1 1 38 38 THR HG23 H 1 1.181 0.03 . 1 . . . . . . . . . 5323 1 227 . 1 1 39 39 CYS N N 15 122.773 0.4 . 1 . . . . . . . . . 5323 1 228 . 1 1 39 39 CYS H H 1 8.188 0.03 . 1 . . . . . . . . . 5323 1 229 . 1 1 39 39 CYS HA H 1 5.275 0.03 . 1 . . . . . . . . . 5323 1 230 . 1 1 39 39 CYS HB3 H 1 3.666 0.03 . 2 . . . . . . . . . 5323 1 231 . 1 1 39 39 CYS HB2 H 1 3.312 0.03 . 2 . . . . . . . . . 5323 1 232 . 1 1 40 40 THR N N 15 119.635 0.4 . 1 . . . . . . . . . 5323 1 233 . 1 1 40 40 THR H H 1 8.636 0.03 . 1 . . . . . . . . . 5323 1 234 . 1 1 40 40 THR HA H 1 5.427 0.03 . 1 . . . . . . . . . 5323 1 235 . 1 1 40 40 THR HB H 1 4.023 0.03 . 1 . . . . . . . . . 5323 1 236 . 1 1 40 40 THR HG21 H 1 1.241 0.03 . 1 . . . . . . . . . 5323 1 237 . 1 1 40 40 THR HG22 H 1 1.241 0.03 . 1 . . . . . . . . . 5323 1 238 . 1 1 40 40 THR HG23 H 1 1.241 0.03 . 1 . . . . . . . . . 5323 1 239 . 1 1 41 41 GLY N N 15 122.135 0.4 . 1 . . . . . . . . . 5323 1 240 . 1 1 41 41 GLY H H 1 8.678 0.03 . 1 . . . . . . . . . 5323 1 241 . 1 1 41 41 GLY HA3 H 1 4.666 0.03 . 2 . . . . . . . . . 5323 1 242 . 1 1 41 41 GLY HA2 H 1 4.226 0.03 . 2 . . . . . . . . . 5323 1 243 . 1 1 42 42 SER N N 15 112.903 0.4 . 1 . . . . . . . . . 5323 1 244 . 1 1 42 42 SER H H 1 8.059 0.03 . 1 . . . . . . . . . 5323 1 245 . 1 1 42 42 SER HA H 1 5.966 0.03 . 1 . . . . . . . . . 5323 1 246 . 1 1 42 42 SER HB3 H 1 4.231 0.03 . 2 . . . . . . . . . 5323 1 247 . 1 1 42 42 SER HB2 H 1 3.164 0.03 . 2 . . . . . . . . . 5323 1 248 . 1 1 43 43 THR N N 15 109.295 0.4 . 1 . . . . . . . . . 5323 1 249 . 1 1 43 43 THR H H 1 8.041 0.03 . 1 . . . . . . . . . 5323 1 250 . 1 1 43 43 THR HA H 1 4.708 0.03 . 1 . . . . . . . . . 5323 1 251 . 1 1 43 43 THR HB H 1 4.346 0.03 . 1 . . . . . . . . . 5323 1 252 . 1 1 43 43 THR HG21 H 1 1.130 0.03 . 1 . . . . . . . . . 5323 1 253 . 1 1 43 43 THR HG22 H 1 1.130 0.03 . 1 . . . . . . . . . 5323 1 254 . 1 1 43 43 THR HG23 H 1 1.130 0.03 . 1 . . . . . . . . . 5323 1 255 . 1 1 44 44 ASP N N 15 116.579 0.4 . 1 . . . . . . . . . 5323 1 256 . 1 1 44 44 ASP H H 1 8.219 0.03 . 1 . . . . . . . . . 5323 1 257 . 1 1 44 44 ASP HA H 1 4.032 0.03 . 1 . . . . . . . . . 5323 1 258 . 1 1 44 44 ASP HB3 H 1 2.802 0.03 . 1 . . . . . . . . . 5323 1 259 . 1 1 44 44 ASP HB2 H 1 2.802 0.03 . 1 . . . . . . . . . 5323 1 260 . 1 1 45 45 CYS N N 15 118.323 0.4 . 1 . . . . . . . . . 5323 1 261 . 1 1 45 45 CYS H H 1 7.522 0.03 . 1 . . . . . . . . . 5323 1 262 . 1 1 45 45 CYS HA H 1 4.723 0.03 . 1 . . . . . . . . . 5323 1 263 . 1 1 45 45 CYS HB3 H 1 3.548 0.03 . 2 . . . . . . . . . 5323 1 264 . 1 1 45 45 CYS HB2 H 1 2.765 0.03 . 2 . . . . . . . . . 5323 1 265 . 1 1 46 46 ASN N N 15 115.382 0.4 . 1 . . . . . . . . . 5323 1 266 . 1 1 46 46 ASN H H 1 7.937 0.03 . 1 . . . . . . . . . 5323 1 267 . 1 1 46 46 ASN HA H 1 4.219 0.03 . 1 . . . . . . . . . 5323 1 268 . 1 1 46 46 ASN HB3 H 1 3.244 0.03 . 2 . . . . . . . . . 5323 1 269 . 1 1 46 46 ASN HB2 H 1 2.554 0.03 . 2 . . . . . . . . . 5323 1 270 . 1 1 47 47 THR N N 15 106.720 0.4 . 1 . . . . . . . . . 5323 1 271 . 1 1 47 47 THR H H 1 9.133 0.03 . 1 . . . . . . . . . 5323 1 272 . 1 1 47 47 THR HA H 1 4.516 0.03 . 1 . . . . . . . . . 5323 1 273 . 1 1 47 47 THR HB H 1 4.915 0.03 . 1 . . . . . . . . . 5323 1 274 . 1 1 47 47 THR HG21 H 1 1.224 0.03 . 1 . . . . . . . . . 5323 1 275 . 1 1 47 47 THR HG22 H 1 1.224 0.03 . 1 . . . . . . . . . 5323 1 276 . 1 1 47 47 THR HG23 H 1 1.224 0.03 . 1 . . . . . . . . . 5323 1 277 . 1 1 48 48 ALA N N 15 127.830 0.4 . 1 . . . . . . . . . 5323 1 278 . 1 1 48 48 ALA H H 1 6.798 0.03 . 1 . . . . . . . . . 5323 1 279 . 1 1 48 48 ALA HA H 1 4.535 0.03 . 1 . . . . . . . . . 5323 1 280 . 1 1 48 48 ALA HB1 H 1 1.249 0.03 . 1 . . . . . . . . . 5323 1 281 . 1 1 48 48 ALA HB2 H 1 1.249 0.03 . 1 . . . . . . . . . 5323 1 282 . 1 1 48 48 ALA HB3 H 1 1.249 0.03 . 1 . . . . . . . . . 5323 1 283 . 1 1 49 49 GLN N N 15 118.330 0.4 . 1 . . . . . . . . . 5323 1 284 . 1 1 49 49 GLN H H 1 8.940 0.03 . 1 . . . . . . . . . 5323 1 285 . 1 1 49 49 GLN HA H 1 4.520 0.03 . 1 . . . . . . . . . 5323 1 286 . 1 1 49 49 GLN HB3 H 1 2.256 0.03 . 1 . . . . . . . . . 5323 1 287 . 1 1 49 49 GLN HB2 H 1 2.256 0.03 . 1 . . . . . . . . . 5323 1 288 . 1 1 49 49 GLN HG3 H 1 2.598 0.03 . 1 . . . . . . . . . 5323 1 289 . 1 1 49 49 GLN HG2 H 1 2.598 0.03 . 1 . . . . . . . . . 5323 1 290 . 1 1 50 50 THR N N 15 112.434 0.4 . 1 . . . . . . . . . 5323 1 291 . 1 1 50 50 THR H H 1 7.256 0.03 . 1 . . . . . . . . . 5323 1 292 . 1 1 50 50 THR HA H 1 5.030 0.03 . 1 . . . . . . . . . 5323 1 293 . 1 1 50 50 THR HB H 1 3.946 0.03 . 1 . . . . . . . . . 5323 1 294 . 1 1 50 50 THR HG21 H 1 1.181 0.03 . 1 . . . . . . . . . 5323 1 295 . 1 1 50 50 THR HG22 H 1 1.181 0.03 . 1 . . . . . . . . . 5323 1 296 . 1 1 50 50 THR HG23 H 1 1.181 0.03 . 1 . . . . . . . . . 5323 1 297 . 1 1 51 51 CYS N N 15 123.499 0.4 . 1 . . . . . . . . . 5323 1 298 . 1 1 51 51 CYS H H 1 8.509 0.03 . 1 . . . . . . . . . 5323 1 299 . 1 1 51 51 CYS HA H 1 5.133 0.03 . 1 . . . . . . . . . 5323 1 300 . 1 1 51 51 CYS HB3 H 1 3.765 0.03 . 2 . . . . . . . . . 5323 1 301 . 1 1 51 51 CYS HB2 H 1 3.176 0.03 . 2 . . . . . . . . . 5323 1 302 . 1 1 52 52 THR N N 15 118.996 0.4 . 1 . . . . . . . . . 5323 1 303 . 1 1 52 52 THR H H 1 8.562 0.03 . 1 . . . . . . . . . 5323 1 304 . 1 1 52 52 THR HA H 1 5.016 0.03 . 1 . . . . . . . . . 5323 1 305 . 1 1 52 52 THR HB H 1 4.044 0.03 . 1 . . . . . . . . . 5323 1 306 . 1 1 52 52 THR HG21 H 1 1.245 0.03 . 1 . . . . . . . . . 5323 1 307 . 1 1 52 52 THR HG22 H 1 1.245 0.03 . 1 . . . . . . . . . 5323 1 308 . 1 1 52 52 THR HG23 H 1 1.245 0.03 . 1 . . . . . . . . . 5323 1 309 . 1 1 53 53 ASN N N 15 130.384 0.4 . 1 . . . . . . . . . 5323 1 310 . 1 1 53 53 ASN H H 1 9.296 0.03 . 1 . . . . . . . . . 5323 1 311 . 1 1 53 53 ASN HA H 1 5.287 0.03 . 1 . . . . . . . . . 5323 1 312 . 1 1 53 53 ASN HB3 H 1 3.161 0.03 . 2 . . . . . . . . . 5323 1 313 . 1 1 53 53 ASN HB2 H 1 2.755 0.03 . 2 . . . . . . . . . 5323 1 314 . 1 1 53 53 ASN ND2 N 15 110.782 0.4 . 1 . . . . . . . . . 5323 1 315 . 1 1 53 53 ASN HD21 H 1 7.795 0.03 . 2 . . . . . . . . . 5323 1 316 . 1 1 53 53 ASN HD22 H 1 6.820 0.03 . 2 . . . . . . . . . 5323 1 317 . 1 1 54 54 SER N N 15 111.305 0.4 . 1 . . . . . . . . . 5323 1 318 . 1 1 54 54 SER H H 1 8.387 0.03 . 1 . . . . . . . . . 5323 1 319 . 1 1 54 54 SER HA H 1 5.720 0.03 . 1 . . . . . . . . . 5323 1 320 . 1 1 54 54 SER HB3 H 1 4.012 0.03 . 2 . . . . . . . . . 5323 1 321 . 1 1 54 54 SER HB2 H 1 3.127 0.03 . 2 . . . . . . . . . 5323 1 322 . 1 1 55 55 LYS N N 15 118.085 0.4 . 1 . . . . . . . . . 5323 1 323 . 1 1 55 55 LYS H H 1 7.965 0.03 . 1 . . . . . . . . . 5323 1 324 . 1 1 55 55 LYS HA H 1 5.162 0.03 . 1 . . . . . . . . . 5323 1 325 . 1 1 55 55 LYS HB3 H 1 1.627 0.03 . 1 . . . . . . . . . 5323 1 326 . 1 1 55 55 LYS HB2 H 1 1.627 0.03 . 1 . . . . . . . . . 5323 1 327 . 1 1 55 55 LYS HG3 H 1 1.470 0.03 . 2 . . . . . . . . . 5323 1 328 . 1 1 55 55 LYS HG2 H 1 1.322 0.03 . 2 . . . . . . . . . 5323 1 329 . 1 1 55 55 LYS HD3 H 1 1.750 0.03 . 1 . . . . . . . . . 5323 1 330 . 1 1 55 55 LYS HD2 H 1 1.750 0.03 . 1 . . . . . . . . . 5323 1 331 . 1 1 55 55 LYS HE3 H 1 2.900 0.03 . 1 . . . . . . . . . 5323 1 332 . 1 1 55 55 LYS HE2 H 1 2.900 0.03 . 1 . . . . . . . . . 5323 1 333 . 1 1 56 56 ASP N N 15 118.915 0.4 . 1 . . . . . . . . . 5323 1 334 . 1 1 56 56 ASP H H 1 8.218 0.03 . 1 . . . . . . . . . 5323 1 335 . 1 1 56 56 ASP HA H 1 3.676 0.03 . 1 . . . . . . . . . 5323 1 336 . 1 1 56 56 ASP HB3 H 1 2.354 0.03 . 2 . . . . . . . . . 5323 1 337 . 1 1 56 56 ASP HB2 H 1 1.817 0.03 . 2 . . . . . . . . . 5323 1 338 . 1 1 57 57 CYS N N 15 119.750 0.4 . 1 . . . . . . . . . 5323 1 339 . 1 1 57 57 CYS H H 1 7.366 0.03 . 1 . . . . . . . . . 5323 1 340 . 1 1 57 57 CYS HA H 1 4.788 0.03 . 1 . . . . . . . . . 5323 1 341 . 1 1 57 57 CYS HB3 H 1 3.933 0.03 . 2 . . . . . . . . . 5323 1 342 . 1 1 57 57 CYS HB2 H 1 2.780 0.03 . 2 . . . . . . . . . 5323 1 343 . 1 1 58 58 PHE N N 15 116.250 0.4 . 1 . . . . . . . . . 5323 1 344 . 1 1 58 58 PHE H H 1 6.544 0.03 . 1 . . . . . . . . . 5323 1 345 . 1 1 58 58 PHE HA H 1 4.675 0.03 . 1 . . . . . . . . . 5323 1 346 . 1 1 58 58 PHE HB3 H 1 3.681 0.03 . 2 . . . . . . . . . 5323 1 347 . 1 1 58 58 PHE HB2 H 1 3.275 0.03 . 2 . . . . . . . . . 5323 1 348 . 1 1 58 58 PHE HD1 H 1 7.290 0.03 . 1 . . . . . . . . . 5323 1 349 . 1 1 58 58 PHE HE1 H 1 7.390 0.03 . 1 . . . . . . . . . 5323 1 350 . 1 1 58 58 PHE HZ H 1 7.310 0.03 . 1 . . . . . . . . . 5323 1 351 . 1 1 58 58 PHE HE2 H 1 7.390 0.03 . 1 . . . . . . . . . 5323 1 352 . 1 1 58 58 PHE HD2 H 1 7.290 0.03 . 1 . . . . . . . . . 5323 1 353 . 1 1 59 59 GLU N N 15 113.290 0.4 . 1 . . . . . . . . . 5323 1 354 . 1 1 59 59 GLU H H 1 8.675 0.03 . 1 . . . . . . . . . 5323 1 355 . 1 1 59 59 GLU HA H 1 4.536 0.03 . 1 . . . . . . . . . 5323 1 356 . 1 1 59 59 GLU HB3 H 1 2.312 0.03 . 2 . . . . . . . . . 5323 1 357 . 1 1 59 59 GLU HB2 H 1 1.495 0.03 . 2 . . . . . . . . . 5323 1 358 . 1 1 59 59 GLU HG3 H 1 2.493 0.03 . 1 . . . . . . . . . 5323 1 359 . 1 1 59 59 GLU HG2 H 1 2.493 0.03 . 1 . . . . . . . . . 5323 1 360 . 1 1 60 60 ALA N N 15 125.280 0.4 . 1 . . . . . . . . . 5323 1 361 . 1 1 60 60 ALA H H 1 6.955 0.03 . 1 . . . . . . . . . 5323 1 362 . 1 1 60 60 ALA HA H 1 4.412 0.03 . 1 . . . . . . . . . 5323 1 363 . 1 1 60 60 ALA HB1 H 1 1.284 0.03 . 1 . . . . . . . . . 5323 1 364 . 1 1 60 60 ALA HB2 H 1 1.284 0.03 . 1 . . . . . . . . . 5323 1 365 . 1 1 60 60 ALA HB3 H 1 1.284 0.03 . 1 . . . . . . . . . 5323 1 366 . 1 1 61 61 ASN N N 15 117.015 0.4 . 1 . . . . . . . . . 5323 1 367 . 1 1 61 61 ASN H H 1 8.764 0.03 . 1 . . . . . . . . . 5323 1 368 . 1 1 61 61 ASN HA H 1 4.973 0.03 . 1 . . . . . . . . . 5323 1 369 . 1 1 61 61 ASN HB3 H 1 2.992 0.03 . 1 . . . . . . . . . 5323 1 370 . 1 1 61 61 ASN HB2 H 1 2.992 0.03 . 1 . . . . . . . . . 5323 1 371 . 1 1 61 61 ASN ND2 N 15 115.048 0.4 . 1 . . . . . . . . . 5323 1 372 . 1 1 61 61 ASN HD21 H 1 7.888 0.03 . 2 . . . . . . . . . 5323 1 373 . 1 1 61 61 ASN HD22 H 1 7.101 0.03 . 2 . . . . . . . . . 5323 1 374 . 1 1 62 62 THR N N 15 115.253 0.4 . 1 . . . . . . . . . 5323 1 375 . 1 1 62 62 THR H H 1 7.506 0.03 . 1 . . . . . . . . . 5323 1 376 . 1 1 62 62 THR HA H 1 5.388 0.03 . 1 . . . . . . . . . 5323 1 377 . 1 1 62 62 THR HB H 1 4.027 0.03 . 1 . . . . . . . . . 5323 1 378 . 1 1 62 62 THR HG21 H 1 1.239 0.03 . 1 . . . . . . . . . 5323 1 379 . 1 1 62 62 THR HG22 H 1 1.239 0.03 . 1 . . . . . . . . . 5323 1 380 . 1 1 62 62 THR HG23 H 1 1.239 0.03 . 1 . . . . . . . . . 5323 1 381 . 1 1 63 63 CYS N N 15 124.578 0.4 . 1 . . . . . . . . . 5323 1 382 . 1 1 63 63 CYS H H 1 9.132 0.03 . 1 . . . . . . . . . 5323 1 383 . 1 1 63 63 CYS HA H 1 5.376 0.03 . 1 . . . . . . . . . 5323 1 384 . 1 1 63 63 CYS HB3 H 1 3.322 0.03 . 2 . . . . . . . . . 5323 1 385 . 1 1 63 63 CYS HB2 H 1 3.213 0.03 . 2 . . . . . . . . . 5323 1 386 . 1 1 64 64 THR N N 15 118.160 0.4 . 1 . . . . . . . . . 5323 1 387 . 1 1 64 64 THR H H 1 8.453 0.03 . 1 . . . . . . . . . 5323 1 388 . 1 1 64 64 THR HA H 1 5.167 0.03 . 1 . . . . . . . . . 5323 1 389 . 1 1 64 64 THR HB H 1 3.971 0.03 . 1 . . . . . . . . . 5323 1 390 . 1 1 64 64 THR HG21 H 1 1.225 0.03 . 1 . . . . . . . . . 5323 1 391 . 1 1 64 64 THR HG22 H 1 1.225 0.03 . 1 . . . . . . . . . 5323 1 392 . 1 1 64 64 THR HG23 H 1 1.225 0.03 . 1 . . . . . . . . . 5323 1 393 . 1 1 65 65 ASP N N 15 132.380 0.4 . 1 . . . . . . . . . 5323 1 394 . 1 1 65 65 ASP H H 1 8.888 0.03 . 1 . . . . . . . . . 5323 1 395 . 1 1 65 65 ASP HA H 1 5.061 0.03 . 1 . . . . . . . . . 5323 1 396 . 1 1 65 65 ASP HB3 H 1 3.153 0.03 . 2 . . . . . . . . . 5323 1 397 . 1 1 65 65 ASP HB2 H 1 2.682 0.03 . 2 . . . . . . . . . 5323 1 398 . 1 1 66 66 SER N N 15 112.303 0.4 . 1 . . . . . . . . . 5323 1 399 . 1 1 66 66 SER H H 1 8.540 0.03 . 1 . . . . . . . . . 5323 1 400 . 1 1 66 66 SER HA H 1 5.893 0.03 . 1 . . . . . . . . . 5323 1 401 . 1 1 66 66 SER HB3 H 1 4.069 0.03 . 2 . . . . . . . . . 5323 1 402 . 1 1 66 66 SER HB2 H 1 3.227 0.03 . 2 . . . . . . . . . 5323 1 403 . 1 1 67 67 THR N N 15 108.875 0.4 . 1 . . . . . . . . . 5323 1 404 . 1 1 67 67 THR H H 1 7.957 0.03 . 1 . . . . . . . . . 5323 1 405 . 1 1 67 67 THR HA H 1 5.248 0.03 . 1 . . . . . . . . . 5323 1 406 . 1 1 67 67 THR HB H 1 4.080 0.03 . 1 . . . . . . . . . 5323 1 407 . 1 1 67 67 THR HG21 H 1 1.138 0.03 . 1 . . . . . . . . . 5323 1 408 . 1 1 67 67 THR HG22 H 1 1.138 0.03 . 1 . . . . . . . . . 5323 1 409 . 1 1 67 67 THR HG23 H 1 1.138 0.03 . 1 . . . . . . . . . 5323 1 410 . 1 1 68 68 ASN N N 15 117.820 0.4 . 1 . . . . . . . . . 5323 1 411 . 1 1 68 68 ASN H H 1 7.920 0.03 . 1 . . . . . . . . . 5323 1 412 . 1 1 68 68 ASN HA H 1 3.634 0.03 . 1 . . . . . . . . . 5323 1 413 . 1 1 68 68 ASN HB3 H 1 2.643 0.03 . 2 . . . . . . . . . 5323 1 414 . 1 1 68 68 ASN HB2 H 1 2.529 0.03 . 2 . . . . . . . . . 5323 1 415 . 1 1 69 69 CYS N N 15 116.603 0.4 . 1 . . . . . . . . . 5323 1 416 . 1 1 69 69 CYS H H 1 8.156 0.03 . 1 . . . . . . . . . 5323 1 417 . 1 1 69 69 CYS HA H 1 4.776 0.03 . 1 . . . . . . . . . 5323 1 418 . 1 1 69 69 CYS HB3 H 1 3.655 0.03 . 2 . . . . . . . . . 5323 1 419 . 1 1 69 69 CYS HB2 H 1 3.010 0.03 . 2 . . . . . . . . . 5323 1 420 . 1 1 70 70 TYR N N 15 114.550 0.4 . 1 . . . . . . . . . 5323 1 421 . 1 1 70 70 TYR H H 1 6.603 0.03 . 1 . . . . . . . . . 5323 1 422 . 1 1 70 70 TYR HA H 1 4.825 0.03 . 1 . . . . . . . . . 5323 1 423 . 1 1 70 70 TYR HB3 H 1 3.290 0.03 . 2 . . . . . . . . . 5323 1 424 . 1 1 70 70 TYR HB2 H 1 3.000 0.03 . 2 . . . . . . . . . 5323 1 425 . 1 1 70 70 TYR HD1 H 1 7.180 0.03 . 1 . . . . . . . . . 5323 1 426 . 1 1 70 70 TYR HE1 H 1 6.500 0.03 . 1 . . . . . . . . . 5323 1 427 . 1 1 70 70 TYR HE2 H 1 6.500 0.03 . 1 . . . . . . . . . 5323 1 428 . 1 1 70 70 TYR HD2 H 1 7.180 0.03 . 1 . . . . . . . . . 5323 1 429 . 1 1 71 71 LYS N N 15 117.730 0.4 . 1 . . . . . . . . . 5323 1 430 . 1 1 71 71 LYS H H 1 9.618 0.03 . 1 . . . . . . . . . 5323 1 431 . 1 1 71 71 LYS HA H 1 4.575 0.03 . 1 . . . . . . . . . 5323 1 432 . 1 1 71 71 LYS HB3 H 1 1.974 0.03 . 2 . . . . . . . . . 5323 1 433 . 1 1 71 71 LYS HB2 H 1 1.427 0.03 . 2 . . . . . . . . . 5323 1 434 . 1 1 71 71 LYS HG3 H 1 1.626 0.03 . 1 . . . . . . . . . 5323 1 435 . 1 1 71 71 LYS HG2 H 1 1.626 0.03 . 1 . . . . . . . . . 5323 1 436 . 1 1 71 71 LYS HD3 H 1 1.725 0.03 . 1 . . . . . . . . . 5323 1 437 . 1 1 71 71 LYS HD2 H 1 1.725 0.03 . 1 . . . . . . . . . 5323 1 438 . 1 1 71 71 LYS HE3 H 1 3.050 0.03 . 1 . . . . . . . . . 5323 1 439 . 1 1 71 71 LYS HE2 H 1 3.050 0.03 . 1 . . . . . . . . . 5323 1 440 . 1 1 72 72 ALA N N 15 125.870 0.4 . 1 . . . . . . . . . 5323 1 441 . 1 1 72 72 ALA H H 1 7.248 0.03 . 1 . . . . . . . . . 5323 1 442 . 1 1 72 72 ALA HA H 1 4.342 0.03 . 1 . . . . . . . . . 5323 1 443 . 1 1 72 72 ALA HB1 H 1 1.401 0.03 . 1 . . . . . . . . . 5323 1 444 . 1 1 72 72 ALA HB2 H 1 1.401 0.03 . 1 . . . . . . . . . 5323 1 445 . 1 1 72 72 ALA HB3 H 1 1.401 0.03 . 1 . . . . . . . . . 5323 1 446 . 1 1 73 73 THR N N 15 114.510 0.4 . 1 . . . . . . . . . 5323 1 447 . 1 1 73 73 THR H H 1 8.144 0.03 . 1 . . . . . . . . . 5323 1 448 . 1 1 73 73 THR HA H 1 5.142 0.03 . 1 . . . . . . . . . 5323 1 449 . 1 1 73 73 THR HB H 1 4.289 0.03 . 1 . . . . . . . . . 5323 1 450 . 1 1 73 73 THR HG21 H 1 1.337 0.03 . 1 . . . . . . . . . 5323 1 451 . 1 1 73 73 THR HG22 H 1 1.337 0.03 . 1 . . . . . . . . . 5323 1 452 . 1 1 73 73 THR HG23 H 1 1.337 0.03 . 1 . . . . . . . . . 5323 1 453 . 1 1 74 74 ALA N N 15 126.878 0.4 . 1 . . . . . . . . . 5323 1 454 . 1 1 74 74 ALA H H 1 7.702 0.03 . 1 . . . . . . . . . 5323 1 455 . 1 1 74 74 ALA HA H 1 4.724 0.03 . 1 . . . . . . . . . 5323 1 456 . 1 1 74 74 ALA HB1 H 1 1.457 0.03 . 1 . . . . . . . . . 5323 1 457 . 1 1 74 74 ALA HB2 H 1 1.457 0.03 . 1 . . . . . . . . . 5323 1 458 . 1 1 74 74 ALA HB3 H 1 1.457 0.03 . 1 . . . . . . . . . 5323 1 459 . 1 1 75 75 CYS N N 15 126.098 0.4 . 1 . . . . . . . . . 5323 1 460 . 1 1 75 75 CYS H H 1 8.813 0.03 . 1 . . . . . . . . . 5323 1 461 . 1 1 75 75 CYS HA H 1 5.091 0.03 . 1 . . . . . . . . . 5323 1 462 . 1 1 75 75 CYS HB3 H 1 3.571 0.03 . 2 . . . . . . . . . 5323 1 463 . 1 1 75 75 CYS HB2 H 1 2.654 0.03 . 2 . . . . . . . . . 5323 1 464 . 1 1 76 76 THR N N 15 122.600 0.4 . 1 . . . . . . . . . 5323 1 465 . 1 1 76 76 THR H H 1 8.787 0.03 . 1 . . . . . . . . . 5323 1 466 . 1 1 76 76 THR HA H 1 4.601 0.03 . 1 . . . . . . . . . 5323 1 467 . 1 1 76 76 THR HB H 1 4.145 0.03 . 1 . . . . . . . . . 5323 1 468 . 1 1 76 76 THR HG21 H 1 1.324 0.03 . 1 . . . . . . . . . 5323 1 469 . 1 1 76 76 THR HG22 H 1 1.324 0.03 . 1 . . . . . . . . . 5323 1 470 . 1 1 76 76 THR HG23 H 1 1.324 0.03 . 1 . . . . . . . . . 5323 1 471 . 1 1 77 77 ASN N N 15 123.070 0.4 . 1 . . . . . . . . . 5323 1 472 . 1 1 77 77 ASN H H 1 7.849 0.03 . 1 . . . . . . . . . 5323 1 473 . 1 1 77 77 ASN HA H 1 4.521 0.03 . 1 . . . . . . . . . 5323 1 474 . 1 1 77 77 ASN HB3 H 1 3.325 0.03 . 2 . . . . . . . . . 5323 1 475 . 1 1 77 77 ASN HB2 H 1 3.116 0.03 . 2 . . . . . . . . . 5323 1 476 . 1 1 78 78 SER N N 15 110.045 0.4 . 1 . . . . . . . . . 5323 1 477 . 1 1 78 78 SER H H 1 7.785 0.03 . 1 . . . . . . . . . 5323 1 478 . 1 1 78 78 SER HA H 1 5.679 0.03 . 1 . . . . . . . . . 5323 1 479 . 1 1 78 78 SER HB3 H 1 3.888 0.03 . 2 . . . . . . . . . 5323 1 480 . 1 1 78 78 SER HB2 H 1 3.549 0.03 . 2 . . . . . . . . . 5323 1 481 . 1 1 79 79 SER N N 15 117.130 0.4 . 1 . . . . . . . . . 5323 1 482 . 1 1 79 79 SER H H 1 8.189 0.03 . 1 . . . . . . . . . 5323 1 483 . 1 1 79 79 SER HA H 1 4.832 0.03 . 1 . . . . . . . . . 5323 1 484 . 1 1 79 79 SER HB3 H 1 4.190 0.03 . 2 . . . . . . . . . 5323 1 485 . 1 1 79 79 SER HB2 H 1 3.970 0.03 . 2 . . . . . . . . . 5323 1 486 . 1 1 80 80 GLY N N 15 108.470 0.4 . 1 . . . . . . . . . 5323 1 487 . 1 1 80 80 GLY H H 1 8.787 0.03 . 1 . . . . . . . . . 5323 1 488 . 1 1 80 80 GLY HA3 H 1 3.873 0.03 . 2 . . . . . . . . . 5323 1 489 . 1 1 80 80 GLY HA2 H 1 3.771 0.03 . 2 . . . . . . . . . 5323 1 490 . 1 1 81 81 CYS N N 15 117.650 0.4 . 1 . . . . . . . . . 5323 1 491 . 1 1 81 81 CYS H H 1 7.938 0.03 . 1 . . . . . . . . . 5323 1 492 . 1 1 81 81 CYS HA H 1 4.973 0.03 . 1 . . . . . . . . . 5323 1 493 . 1 1 81 81 CYS HB3 H 1 3.585 0.03 . 2 . . . . . . . . . 5323 1 494 . 1 1 81 81 CYS HB2 H 1 2.955 0.03 . 2 . . . . . . . . . 5323 1 495 . 1 1 82 82 PRO HA H 1 4.480 0.03 . 1 . . . . . . . . . 5323 1 496 . 1 1 82 82 PRO HB3 H 1 2.280 0.03 . 2 . . . . . . . . . 5323 1 497 . 1 1 82 82 PRO HB2 H 1 1.960 0.03 . 2 . . . . . . . . . 5323 1 498 . 1 1 82 82 PRO HG3 H 1 1.880 0.03 . 1 . . . . . . . . . 5323 1 499 . 1 1 82 82 PRO HG2 H 1 1.880 0.03 . 1 . . . . . . . . . 5323 1 500 . 1 1 82 82 PRO HD3 H 1 3.950 0.03 . 2 . . . . . . . . . 5323 1 501 . 1 1 82 82 PRO HD2 H 1 3.860 0.03 . 2 . . . . . . . . . 5323 1 502 . 1 1 83 83 GLY N N 15 110.275 0.4 . 1 . . . . . . . . . 5323 1 503 . 1 1 83 83 GLY H H 1 8.589 0.03 . 1 . . . . . . . . . 5323 1 504 . 1 1 83 83 GLY HA3 H 1 3.927 0.03 . 1 . . . . . . . . . 5323 1 505 . 1 1 83 83 GLY HA2 H 1 3.927 0.03 . 1 . . . . . . . . . 5323 1 stop_ save_