data_5472 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5472 _Entry.Title ; Solution Structures of the Two Stable Conformers of Turkey Ovomucoid that Coexist at Low pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-07-24 _Entry.Accession_date 2002-07-24 _Entry.Last_release_date 2002-07-24 _Entry.Original_release_date 2002-07-24 _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 Jikui Song . . . . 5472 2 Michael Laskowski . . Jr. . 5472 3 Mohammod Qasim . A. . . 5472 4 John Markley . L. . . 5472 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5472 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 205 5472 '15N chemical shifts' 60 5472 '1H chemical shifts' 332 5472 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 . . 2003-07-30 . original BMRB . 5472 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5473 'chemical shifts of trans conformer' 5472 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5472 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22652003 _Citation.DOI . _Citation.PubMed_ID 12767219 _Citation.Full_citation . _Citation.Title ; Two Conformational States of Turkey Ovomucoid Third Domain at low pH: Three-dimensional Structures, Internal Dynamics, and Interconversion Kinetics and Thermodynamics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 21 _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 6380 _Citation.Page_last 6391 _Citation.Year 2003 _Citation.Details 'cis-trans isomerization of prolyl peptide bond.' 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 Jikui Song . . . . 5472 1 2 Michael Laskowski . . Jr. . 5472 1 3 Mohammod Qasim . A. . . 5472 1 4 John Markley . L. . . 5472 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID OMTKY3 5472 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_OMTKY3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_OMTKY3 _Assembly.Entry_ID 5472 _Assembly.ID 1 _Assembly.Name 'Ovomucoid Third Domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state '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 5472 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 'P5-OMTKY3 C state' 1 $P5-OMTKY3 . . . native . . . . . 5472 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 8 8 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 5472 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 5472 1 3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 56 56 SG . . . . . . . . . . . . 5472 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID OMTKY3 abbreviation 5472 1 'Ovomucoid Third Domain' system 5472 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_P5-OMTKY3 _Entity.Sf_category entity _Entity.Sf_framecode P5-OMTKY3 _Entity.Entry_ID 5472 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Ovomucoid Third Domain' _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 ; LAAVSVDCSEYPKDACTLEY RPLCGSDNKTYGNKCNFCNA VVESNGTLTLSHFGKC ; _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 56 _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 . . BMRB 1374 . 'ovomucoid third domain' . . . . . 67.86 38 100.00 100.00 3.19e-14 . . . . 5472 1 . . BMRB 1375 . 'ovomucoid third domain' . . . . . 67.86 38 100.00 100.00 3.19e-14 . . . . 5472 1 . . BMRB 4068 . 'turkey ovomucoid third domain' . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 . . BMRB 42 . 'ovomucoid third domain' . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 . . BMRB 4864 . 'Ovomucoid Third Domain from Turkey' . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 . . BMRB 4865 . 'Ovomucoid Third Domain from Turkey' . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 . . BMRB 507 . 'ovomucoid third domain' . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 . . BMRB 5411 . 'Turkey Ovomucoid Third Domain' . . . . . 91.07 51 98.04 98.04 2.35e-21 . . . . 5472 1 . . BMRB 5440 . 'Turkey Ovomucoid Third Domain' . . . . . 91.07 51 98.04 100.00 9.80e-22 . . . . 5472 1 . . BMRB 5448 . 'Turkey Ovomucoid Third Domain' . . . . . 91.07 51 98.04 98.04 2.35e-21 . . . . 5472 1 . . BMRB 5449 . 'P5-His Turkey Ovomucoid Third Domain' . . . . . 91.07 51 98.04 98.04 1.86e-21 . . . . 5472 1 . . BMRB 5473 . 'Ovomucoid Third Domain' . . . . . 100.00 56 100.00 100.00 8.29e-25 . . . . 5472 1 . . BMRB 5518 . 'Ovomucoid Third Domain from Turkey' . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 . . BMRB 5520 . 'Ovomucoid Third Domain from Turkey' . . . . . 67.86 38 100.00 100.00 3.19e-14 . . . . 5472 1 . . PDB 1CHO . ; Crystal And Molecular Structures Of The Complex Of Alpha- Chymotrypsin With Its Inhibitor Turkey Ovomucoid Third Domain At 1.8 Angstroms Resolution ; . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 . . PDB 1M8B . 'Solution Structure Of The C State Of Turkey Ovomucoid At Ph 2.5' . . . . . 100.00 56 100.00 100.00 8.29e-25 . . . . 5472 1 . . PDB 1M8C . 'Solution Structure Of The T State Of Turkey Ovomucoid At Ph 2.5' . . . . . 100.00 56 100.00 100.00 8.29e-25 . . . . 5472 1 . . PDB 1OMT . ; Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Standard Noesy Analysis) ; . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 . . PDB 1OMU . ; Solution Structure Of Ovomucoid (Third Domain) From Domestic Turkey (298k, Ph 4.1) (Nmr, 50 Structures) (Refined Model Using Network Editing Analysis) ; . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 . . PDB 1PPF . ; X-Ray Crystal Structure Of The Complex Of Human Leukocyte Elastase (Pmn Elastase) And The Third Domain Of The Turkey Ovomucoid Inhibitor ; . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 . . PDB 1R0R . ; 1.1 Angstrom Resolution Structure Of The Complex Between The Protein Inhibitor, Omtky3, And The Serine Protease, Subtilisin Carlsberg ; . . . . . 91.07 51 98.04 98.04 2.35e-21 . . . . 5472 1 . . PDB 1SGR . 'Leu 18 Variant Of Turkey Ovomucoid Inhibitor Third Domain Complexed With Streptomyces Griseus Proteinase B' . . . . . 91.07 51 98.04 98.04 2.35e-21 . . . . 5472 1 . . PDB 1TUR . 'Solution Structure Of Turkey Ovomucoid Third Domain As Determined From Nuclear Magnetic Resonance Data' . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 . . PDB 1TUS . ; Solution Structure Of Reactive-Site Hydrolyzed Turkey Ovomucoid Third Domain By Nuclear Magnetic Resonance And Distance Geometry Methods ; . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 . . PDB 2GKR . 'Crystal Structure Of The N-Terminally Truncated Omtky3- Del(1-5)' . . . . . 91.07 51 98.04 98.04 2.35e-21 . . . . 5472 1 . . PDB 3SGB . ; Structure Of The Complex Of Streptomyces Griseus Protease B And The Third Domain Of The Turkey Ovomucoid Inhibitor At 1.8 Angstroms Resolution ; . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 . . SWISS-PROT P52245 . Ovomucoid . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 . . SWISS-PROT P68436 . Ovomucoid . . . . . 100.00 56 98.21 98.21 5.65e-24 . . . . 5472 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID OMTKY3 abbreviation 5472 1 'Ovomucoid Third Domain' common 5472 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 . LEU . 5472 1 2 . ALA . 5472 1 3 . ALA . 5472 1 4 . VAL . 5472 1 5 . SER . 5472 1 6 . VAL . 5472 1 7 . ASP . 5472 1 8 . CYS . 5472 1 9 . SER . 5472 1 10 . GLU . 5472 1 11 . TYR . 5472 1 12 . PRO . 5472 1 13 . LYS . 5472 1 14 . ASP . 5472 1 15 . ALA . 5472 1 16 . CYS . 5472 1 17 . THR . 5472 1 18 . LEU . 5472 1 19 . GLU . 5472 1 20 . TYR . 5472 1 21 . ARG . 5472 1 22 . PRO . 5472 1 23 . LEU . 5472 1 24 . CYS . 5472 1 25 . GLY . 5472 1 26 . SER . 5472 1 27 . ASP . 5472 1 28 . ASN . 5472 1 29 . LYS . 5472 1 30 . THR . 5472 1 31 . TYR . 5472 1 32 . GLY . 5472 1 33 . ASN . 5472 1 34 . LYS . 5472 1 35 . CYS . 5472 1 36 . ASN . 5472 1 37 . PHE . 5472 1 38 . CYS . 5472 1 39 . ASN . 5472 1 40 . ALA . 5472 1 41 . VAL . 5472 1 42 . VAL . 5472 1 43 . GLU . 5472 1 44 . SER . 5472 1 45 . ASN . 5472 1 46 . GLY . 5472 1 47 . THR . 5472 1 48 . LEU . 5472 1 49 . THR . 5472 1 50 . LEU . 5472 1 51 . SER . 5472 1 52 . HIS . 5472 1 53 . PHE . 5472 1 54 . GLY . 5472 1 55 . LYS . 5472 1 56 . CYS . 5472 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 . LEU 1 1 5472 1 . ALA 2 2 5472 1 . ALA 3 3 5472 1 . VAL 4 4 5472 1 . SER 5 5 5472 1 . VAL 6 6 5472 1 . ASP 7 7 5472 1 . CYS 8 8 5472 1 . SER 9 9 5472 1 . GLU 10 10 5472 1 . TYR 11 11 5472 1 . PRO 12 12 5472 1 . LYS 13 13 5472 1 . ASP 14 14 5472 1 . ALA 15 15 5472 1 . CYS 16 16 5472 1 . THR 17 17 5472 1 . LEU 18 18 5472 1 . GLU 19 19 5472 1 . TYR 20 20 5472 1 . ARG 21 21 5472 1 . PRO 22 22 5472 1 . LEU 23 23 5472 1 . CYS 24 24 5472 1 . GLY 25 25 5472 1 . SER 26 26 5472 1 . ASP 27 27 5472 1 . ASN 28 28 5472 1 . LYS 29 29 5472 1 . THR 30 30 5472 1 . TYR 31 31 5472 1 . GLY 32 32 5472 1 . ASN 33 33 5472 1 . LYS 34 34 5472 1 . CYS 35 35 5472 1 . ASN 36 36 5472 1 . PHE 37 37 5472 1 . CYS 38 38 5472 1 . ASN 39 39 5472 1 . ALA 40 40 5472 1 . VAL 41 41 5472 1 . VAL 42 42 5472 1 . GLU 43 43 5472 1 . SER 44 44 5472 1 . ASN 45 45 5472 1 . GLY 46 46 5472 1 . THR 47 47 5472 1 . LEU 48 48 5472 1 . THR 49 49 5472 1 . LEU 50 50 5472 1 . SER 51 51 5472 1 . HIS 52 52 5472 1 . PHE 53 53 5472 1 . GLY 54 54 5472 1 . LYS 55 55 5472 1 . CYS 56 56 5472 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 5472 _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 $P5-OMTKY3 . 9103 . . 'Meleagris gallopavo' Turkey . . Eukaryota Metazoa Meleagris gallopavo . . . . . . . . . . . . . 5472 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 5472 _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 $P5-OMTKY3 . 'recombinant technology' . . . . . . . . . . . . . . . . 5472 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5472 _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 'Ovomucoid Third Domain' '[U-13C; U-15N]' . . 1 $P5-OMTKY3 . . 2 . . mM . . . . 5472 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5472 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 2.5 0.2 n/a 5472 1 temperature 298 1 K 5472 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5472 _Software.ID 1 _Software.Type . _Software.Name FELIX _Software.Version 95 _Software.DOI . _Software.Details . 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 5472 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5472 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5472 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5472 _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 Bruker DMX . 500 . . . 5472 1 2 NMR_spectrometer_2 Bruker AMX . 600 . . . 5472 1 3 NMR_spectrometer_3 Bruker DMX . 750 . . . 5472 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 5472 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5472 1 2 15N-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5472 1 3 '1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5472 1 4 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5472 1 5 HNCOCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5472 1 6 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5472 1 7 CCONH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5472 1 8 HCCONH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5472 1 9 HCCHCOSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5472 1 10 '13C-NOESY HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5472 1 11 3h-HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5472 1 12 '1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5472 1 13 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5472 1 14 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5472 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 5472 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . 5472 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5472 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 5472 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_shifts_OMTKY3_pH7.3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_OMTKY3_pH7.3 _Assigned_chem_shift_list.Entry_ID 5472 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 '1H-15N NOESY' 1 $Sample_1 . 5472 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 1 1 LEU CA C 13 54.592 0.000 . 1 . . . . . . . . . 5472 1 2 . 1 1 1 1 LEU HA H 1 4.034 0.009 . 1 . . . . . . . . . 5472 1 3 . 1 1 1 1 LEU HG H 1 0.977 0.000 . 1 . . . . . . . . . 5472 1 4 . 1 1 2 2 ALA CA C 13 52.333 0.008 . 1 . . . . . . . . . 5472 1 5 . 1 1 2 2 ALA CB C 13 19.334 0.031 . 1 . . . . . . . . . 5472 1 6 . 1 1 2 2 ALA HA H 1 4.414 0.011 . 1 . . . . . . . . . 5472 1 7 . 1 1 2 2 ALA H H 1 8.637 0.006 . 1 . . . . . . . . . 5472 1 8 . 1 1 2 2 ALA N N 15 128.247 0.000 . 1 . . . . . . . . . 5472 1 9 . 1 1 2 2 ALA HB1 H 1 1.432 0.010 . 1 . . . . . . . . . 5472 1 10 . 1 1 2 2 ALA HB2 H 1 1.432 0.010 . 1 . . . . . . . . . 5472 1 11 . 1 1 2 2 ALA HB3 H 1 1.432 0.010 . 1 . . . . . . . . . 5472 1 12 . 1 1 3 3 ALA CA C 13 52.473 0.008 . 1 . . . . . . . . . 5472 1 13 . 1 1 3 3 ALA CB C 13 19.347 0.036 . 1 . . . . . . . . . 5472 1 14 . 1 1 3 3 ALA HA H 1 4.382 0.012 . 1 . . . . . . . . . 5472 1 15 . 1 1 3 3 ALA H H 1 8.411 0.007 . 1 . . . . . . . . . 5472 1 16 . 1 1 3 3 ALA N N 15 125.698 0.007 . 1 . . . . . . . . . 5472 1 17 . 1 1 3 3 ALA HB1 H 1 1.425 0.009 . 1 . . . . . . . . . 5472 1 18 . 1 1 3 3 ALA HB2 H 1 1.425 0.009 . 1 . . . . . . . . . 5472 1 19 . 1 1 3 3 ALA HB3 H 1 1.425 0.009 . 1 . . . . . . . . . 5472 1 20 . 1 1 4 4 VAL C C 13 175.165 0.000 . 1 . . . . . . . . . 5472 1 21 . 1 1 4 4 VAL CA C 13 61.713 0.052 . 1 . . . . . . . . . 5472 1 22 . 1 1 4 4 VAL CB C 13 32.991 0.031 . 1 . . . . . . . . . 5472 1 23 . 1 1 4 4 VAL CG1 C 13 20.324 0.047 . 2 . . . . . . . . . 5472 1 24 . 1 1 4 4 VAL CG2 C 13 21.640 0.140 . 2 . . . . . . . . . 5472 1 25 . 1 1 4 4 VAL HA H 1 4.247 0.002 . 1 . . . . . . . . . 5472 1 26 . 1 1 4 4 VAL HB H 1 2.043 0.009 . 1 . . . . . . . . . 5472 1 27 . 1 1 4 4 VAL H H 1 8.150 0.006 . 1 . . . . . . . . . 5472 1 28 . 1 1 4 4 VAL N N 15 120.092 0.025 . 1 . . . . . . . . . 5472 1 29 . 1 1 4 4 VAL HG11 H 1 0.891 0.026 . 2 . . . . . . . . . 5472 1 30 . 1 1 4 4 VAL HG12 H 1 0.891 0.026 . 2 . . . . . . . . . 5472 1 31 . 1 1 4 4 VAL HG13 H 1 0.891 0.026 . 2 . . . . . . . . . 5472 1 32 . 1 1 4 4 VAL HG21 H 1 0.919 0.009 . 2 . . . . . . . . . 5472 1 33 . 1 1 4 4 VAL HG22 H 1 0.919 0.009 . 2 . . . . . . . . . 5472 1 34 . 1 1 4 4 VAL HG23 H 1 0.919 0.009 . 2 . . . . . . . . . 5472 1 35 . 1 1 5 5 SER C C 13 173.638 0.000 . 1 . . . . . . . . . 5472 1 36 . 1 1 5 5 SER CA C 13 57.846 0.079 . 1 . . . . . . . . . 5472 1 37 . 1 1 5 5 SER CB C 13 64.607 0.014 . 1 . . . . . . . . . 5472 1 38 . 1 1 5 5 SER HA H 1 4.558 0.005 . 1 . . . . . . . . . 5472 1 39 . 1 1 5 5 SER HB2 H 1 3.850 0.012 . 1 . . . . . . . . . 5472 1 40 . 1 1 5 5 SER H H 1 8.253 0.046 . 1 . . . . . . . . . 5472 1 41 . 1 1 5 5 SER N N 15 119.347 0.324 . 1 . . . . . . . . . 5472 1 42 . 1 1 6 6 VAL C C 13 174.120 0.000 . 1 . . . . . . . . . 5472 1 43 . 1 1 6 6 VAL CA C 13 61.359 0.140 . 1 . . . . . . . . . 5472 1 44 . 1 1 6 6 VAL CB C 13 34.133 0.091 . 1 . . . . . . . . . 5472 1 45 . 1 1 6 6 VAL CG1 C 13 21.732 0.150 . 2 . . . . . . . . . 5472 1 46 . 1 1 6 6 VAL CG2 C 13 22.021 0.166 . 2 . . . . . . . . . 5472 1 47 . 1 1 6 6 VAL HA H 1 4.245 0.011 . 1 . . . . . . . . . 5472 1 48 . 1 1 6 6 VAL HB H 1 2.000 0.024 . 1 . . . . . . . . . 5472 1 49 . 1 1 6 6 VAL H H 1 8.321 0.014 . 1 . . . . . . . . . 5472 1 50 . 1 1 6 6 VAL N N 15 121.513 0.081 . 1 . . . . . . . . . 5472 1 51 . 1 1 6 6 VAL HG11 H 1 0.827 0.014 . 2 . . . . . . . . . 5472 1 52 . 1 1 6 6 VAL HG12 H 1 0.827 0.014 . 2 . . . . . . . . . 5472 1 53 . 1 1 6 6 VAL HG13 H 1 0.827 0.014 . 2 . . . . . . . . . 5472 1 54 . 1 1 6 6 VAL HG21 H 1 0.910 0.014 . 2 . . . . . . . . . 5472 1 55 . 1 1 6 6 VAL HG22 H 1 0.910 0.014 . 2 . . . . . . . . . 5472 1 56 . 1 1 6 6 VAL HG23 H 1 0.910 0.014 . 2 . . . . . . . . . 5472 1 57 . 1 1 7 7 ASP C C 13 176.316 0.000 . 1 . . . . . . . . . 5472 1 58 . 1 1 7 7 ASP CA C 13 52.773 0.024 . 1 . . . . . . . . . 5472 1 59 . 1 1 7 7 ASP CB C 13 38.885 0.027 . 1 . . . . . . . . . 5472 1 60 . 1 1 7 7 ASP HA H 1 4.806 0.008 . 1 . . . . . . . . . 5472 1 61 . 1 1 7 7 ASP HB2 H 1 2.842 0.013 . 2 . . . . . . . . . 5472 1 62 . 1 1 7 7 ASP HB3 H 1 3.098 0.009 . 2 . . . . . . . . . 5472 1 63 . 1 1 7 7 ASP H H 1 8.616 0.004 . 1 . . . . . . . . . 5472 1 64 . 1 1 7 7 ASP N N 15 124.919 0.021 . 1 . . . . . . . . . 5472 1 65 . 1 1 8 8 CYS C C 13 176.258 0.000 . 1 . . . . . . . . . 5472 1 66 . 1 1 8 8 CYS CA C 13 52.208 0.034 . 1 . . . . . . . . . 5472 1 67 . 1 1 8 8 CYS CB C 13 34.515 0.034 . 1 . . . . . . . . . 5472 1 68 . 1 1 8 8 CYS HA H 1 5.242 0.025 . 1 . . . . . . . . . 5472 1 69 . 1 1 8 8 CYS HB2 H 1 3.344 0.010 . 2 . . . . . . . . . 5472 1 70 . 1 1 8 8 CYS HB3 H 1 2.590 0.019 . 2 . . . . . . . . . 5472 1 71 . 1 1 8 8 CYS H H 1 8.946 0.003 . 1 . . . . . . . . . 5472 1 72 . 1 1 8 8 CYS N N 15 126.501 0.069 . 1 . . . . . . . . . 5472 1 73 . 1 1 9 9 SER C C 13 175.303 0.000 . 1 . . . . . . . . . 5472 1 74 . 1 1 9 9 SER CA C 13 61.171 0.040 . 1 . . . . . . . . . 5472 1 75 . 1 1 9 9 SER CB C 13 63.313 0.026 . 1 . . . . . . . . . 5472 1 76 . 1 1 9 9 SER HA H 1 4.349 0.009 . 1 . . . . . . . . . 5472 1 77 . 1 1 9 9 SER HB2 H 1 4.018 0.003 . 1 . . . . . . . . . 5472 1 78 . 1 1 9 9 SER H H 1 8.364 0.015 . 1 . . . . . . . . . 5472 1 79 . 1 1 9 9 SER N N 15 119.341 0.097 . 1 . . . . . . . . . 5472 1 80 . 1 1 10 10 GLU C C 13 173.811 0.000 . 1 . . . . . . . . . 5472 1 81 . 1 1 10 10 GLU CA C 13 56.434 0.045 . 1 . . . . . . . . . 5472 1 82 . 1 1 10 10 GLU CB C 13 26.570 0.027 . 1 . . . . . . . . . 5472 1 83 . 1 1 10 10 GLU CG C 13 33.170 0.020 . 1 . . . . . . . . . 5472 1 84 . 1 1 10 10 GLU HA H 1 4.249 0.010 . 1 . . . . . . . . . 5472 1 85 . 1 1 10 10 GLU HB2 H 1 1.867 0.019 . 2 . . . . . . . . . 5472 1 86 . 1 1 10 10 GLU HB3 H 1 2.074 0.010 . 2 . . . . . . . . . 5472 1 87 . 1 1 10 10 GLU HG2 H 1 2.353 0.011 . 1 . . . . . . . . . 5472 1 88 . 1 1 10 10 GLU H H 1 8.560 0.009 . 1 . . . . . . . . . 5472 1 89 . 1 1 10 10 GLU N N 15 119.611 0.044 . 1 . . . . . . . . . 5472 1 90 . 1 1 11 11 TYR CA C 13 57.375 0.063 . 1 . . . . . . . . . 5472 1 91 . 1 1 11 11 TYR CB C 13 38.354 0.030 . 1 . . . . . . . . . 5472 1 92 . 1 1 11 11 TYR HA H 1 4.215 0.026 . 1 . . . . . . . . . 5472 1 93 . 1 1 11 11 TYR HD2 H 1 7.164 0.007 . 1 . . . . . . . . . 5472 1 94 . 1 1 11 11 TYR HE2 H 1 7.068 0.006 . 1 . . . . . . . . . 5472 1 95 . 1 1 11 11 TYR H H 1 7.498 0.025 . 1 . . . . . . . . . 5472 1 96 . 1 1 11 11 TYR N N 15 120.022 0.113 . 1 . . . . . . . . . 5472 1 97 . 1 1 11 11 TYR HB2 H 1 2.854 0.010 . 1 . . . . . . . . . 5472 1 98 . 1 1 12 12 PRO C C 13 175.831 0.000 . 1 . . . . . . . . . 5472 1 99 . 1 1 12 12 PRO CA C 13 62.482 0.064 . 1 . . . . . . . . . 5472 1 100 . 1 1 12 12 PRO CB C 13 35.877 0.052 . 1 . . . . . . . . . 5472 1 101 . 1 1 12 12 PRO CD C 13 51.265 0.009 . 1 . . . . . . . . . 5472 1 102 . 1 1 12 12 PRO CG C 13 24.434 0.007 . 1 . . . . . . . . . 5472 1 103 . 1 1 12 12 PRO HA H 1 5.069 0.037 . 1 . . . . . . . . . 5472 1 104 . 1 1 12 12 PRO HB2 H 1 2.122 0.009 . 2 . . . . . . . . . 5472 1 105 . 1 1 12 12 PRO HB3 H 1 2.374 0.017 . 2 . . . . . . . . . 5472 1 106 . 1 1 12 12 PRO HD2 H 1 3.642 0.014 . 2 . . . . . . . . . 5472 1 107 . 1 1 12 12 PRO HD3 H 1 3.561 0.010 . 2 . . . . . . . . . 5472 1 108 . 1 1 12 12 PRO HG2 H 1 1.851 0.031 . 2 . . . . . . . . . 5472 1 109 . 1 1 12 12 PRO HG3 H 1 1.952 0.005 . 2 . . . . . . . . . 5472 1 110 . 1 1 12 12 PRO N N 15 135.0 0.000 . 1 . . . . . . . . . 5472 1 111 . 1 1 13 13 LYS C C 13 176.830 0.000 . 1 . . . . . . . . . 5472 1 112 . 1 1 13 13 LYS CA C 13 55.972 0.037 . 1 . . . . . . . . . 5472 1 113 . 1 1 13 13 LYS CB C 13 35.517 0.041 . 1 . . . . . . . . . 5472 1 114 . 1 1 13 13 LYS CD C 13 29.068 0.019 . 1 . . . . . . . . . 5472 1 115 . 1 1 13 13 LYS CE C 13 42.145 0.026 . 1 . . . . . . . . . 5472 1 116 . 1 1 13 13 LYS CG C 13 25.431 0.058 . 1 . . . . . . . . . 5472 1 117 . 1 1 13 13 LYS HA H 1 4.538 0.004 . 1 . . . . . . . . . 5472 1 118 . 1 1 13 13 LYS HB2 H 1 1.661 0.014 . 2 . . . . . . . . . 5472 1 119 . 1 1 13 13 LYS HB3 H 1 1.844 0.008 . 2 . . . . . . . . . 5472 1 120 . 1 1 13 13 LYS HD2 H 1 1.503 0.014 . 2 . . . . . . . . . 5472 1 121 . 1 1 13 13 LYS HD3 H 1 1.627 0.009 . 2 . . . . . . . . . 5472 1 122 . 1 1 13 13 LYS HE2 H 1 2.715 0.030 . 2 . . . . . . . . . 5472 1 123 . 1 1 13 13 LYS HE3 H 1 2.496 0.034 . 2 . . . . . . . . . 5472 1 124 . 1 1 13 13 LYS HG2 H 1 1.063 0.019 . 2 . . . . . . . . . 5472 1 125 . 1 1 13 13 LYS HG3 H 1 1.206 0.011 . 2 . . . . . . . . . 5472 1 126 . 1 1 13 13 LYS H H 1 9.181 0.008 . 1 . . . . . . . . . 5472 1 127 . 1 1 13 13 LYS N N 15 122.610 0.021 . 1 . . . . . . . . . 5472 1 128 . 1 1 14 14 ASP C C 13 174.311 0.000 . 1 . . . . . . . . . 5472 1 129 . 1 1 14 14 ASP CA C 13 53.958 0.023 . 1 . . . . . . . . . 5472 1 130 . 1 1 14 14 ASP CB C 13 38.197 0.077 . 1 . . . . . . . . . 5472 1 131 . 1 1 14 14 ASP HA H 1 4.566 0.002 . 1 . . . . . . . . . 5472 1 132 . 1 1 14 14 ASP HB2 H 1 2.903 0.008 . 1 . . . . . . . . . 5472 1 133 . 1 1 14 14 ASP H H 1 8.739 0.006 . 1 . . . . . . . . . 5472 1 134 . 1 1 14 14 ASP N N 15 121.308 0.042 . 1 . . . . . . . . . 5472 1 135 . 1 1 15 15 ALA C C 13 176.485 0.000 . 1 . . . . . . . . . 5472 1 136 . 1 1 15 15 ALA CA C 13 51.721 0.030 . 1 . . . . . . . . . 5472 1 137 . 1 1 15 15 ALA CB C 13 20.283 0.021 . 1 . . . . . . . . . 5472 1 138 . 1 1 15 15 ALA HA H 1 4.526 0.005 . 1 . . . . . . . . . 5472 1 139 . 1 1 15 15 ALA H H 1 7.830 0.011 . 1 . . . . . . . . . 5472 1 140 . 1 1 15 15 ALA N N 15 122.403 0.039 . 1 . . . . . . . . . 5472 1 141 . 1 1 15 15 ALA HB1 H 1 1.346 0.009 . 1 . . . . . . . . . 5472 1 142 . 1 1 15 15 ALA HB2 H 1 1.346 0.009 . 1 . . . . . . . . . 5472 1 143 . 1 1 15 15 ALA HB3 H 1 1.346 0.009 . 1 . . . . . . . . . 5472 1 144 . 1 1 16 16 CYS C C 13 175.624 0.000 . 1 . . . . . . . . . 5472 1 145 . 1 1 16 16 CYS CA C 13 52.746 0.047 . 1 . . . . . . . . . 5472 1 146 . 1 1 16 16 CYS CB C 13 39.636 0.092 . 1 . . . . . . . . . 5472 1 147 . 1 1 16 16 CYS HA H 1 5.167 0.016 . 1 . . . . . . . . . 5472 1 148 . 1 1 16 16 CYS HB2 H 1 2.824 0.020 . 2 . . . . . . . . . 5472 1 149 . 1 1 16 16 CYS HB3 H 1 3.339 0.007 . 2 . . . . . . . . . 5472 1 150 . 1 1 16 16 CYS H H 1 8.557 0.010 . 1 . . . . . . . . . 5472 1 151 . 1 1 16 16 CYS N N 15 119.558 0.129 . 1 . . . . . . . . . 5472 1 152 . 1 1 17 17 THR C C 13 174.443 0.000 . 1 . . . . . . . . . 5472 1 153 . 1 1 17 17 THR CA C 13 61.451 0.029 . 1 . . . . . . . . . 5472 1 154 . 1 1 17 17 THR CB C 13 69.813 0.063 . 1 . . . . . . . . . 5472 1 155 . 1 1 17 17 THR CG2 C 13 21.258 0.066 . 1 . . . . . . . . . 5472 1 156 . 1 1 17 17 THR HA H 1 4.518 0.006 . 1 . . . . . . . . . 5472 1 157 . 1 1 17 17 THR HB H 1 4.557 0.006 . 1 . . . . . . . . . 5472 1 158 . 1 1 17 17 THR H H 1 8.333 0.021 . 1 . . . . . . . . . 5472 1 159 . 1 1 17 17 THR N N 15 115.139 0.054 . 1 . . . . . . . . . 5472 1 160 . 1 1 17 17 THR HG21 H 1 1.338 0.009 . 1 . . . . . . . . . 5472 1 161 . 1 1 17 17 THR HG22 H 1 1.338 0.009 . 1 . . . . . . . . . 5472 1 162 . 1 1 17 17 THR HG23 H 1 1.338 0.009 . 1 . . . . . . . . . 5472 1 163 . 1 1 18 18 LEU C C 13 177.338 0.000 . 1 . . . . . . . . . 5472 1 164 . 1 1 18 18 LEU CA C 13 54.862 0.082 . 1 . . . . . . . . . 5472 1 165 . 1 1 18 18 LEU CB C 13 41.320 0.052 . 1 . . . . . . . . . 5472 1 166 . 1 1 18 18 LEU CD1 C 13 22.936 0.007 . 1 . . . . . . . . . 5472 1 167 . 1 1 18 18 LEU CG C 13 27.225 0.000 . 1 . . . . . . . . . 5472 1 168 . 1 1 18 18 LEU HA H 1 4.420 0.008 . 1 . . . . . . . . . 5472 1 169 . 1 1 18 18 LEU HB2 H 1 1.671 0.009 . 2 . . . . . . . . . 5472 1 170 . 1 1 18 18 LEU HB3 H 1 1.808 0.011 . 2 . . . . . . . . . 5472 1 171 . 1 1 18 18 LEU HG H 1 1.705 0.011 . 1 . . . . . . . . . 5472 1 172 . 1 1 18 18 LEU H H 1 8.401 0.010 . 1 . . . . . . . . . 5472 1 173 . 1 1 18 18 LEU N N 15 122.060 0.049 . 1 . . . . . . . . . 5472 1 174 . 1 1 18 18 LEU HD11 H 1 0.917 0.009 . 2 . . . . . . . . . 5472 1 175 . 1 1 18 18 LEU HD12 H 1 0.917 0.009 . 2 . . . . . . . . . 5472 1 176 . 1 1 18 18 LEU HD13 H 1 0.917 0.009 . 2 . . . . . . . . . 5472 1 177 . 1 1 18 18 LEU HD21 H 1 0.958 0.005 . 2 . . . . . . . . . 5472 1 178 . 1 1 18 18 LEU HD22 H 1 0.958 0.005 . 2 . . . . . . . . . 5472 1 179 . 1 1 18 18 LEU HD23 H 1 0.958 0.005 . 2 . . . . . . . . . 5472 1 180 . 1 1 19 19 GLU C C 13 175.418 0.000 . 1 . . . . . . . . . 5472 1 181 . 1 1 19 19 GLU CA C 13 56.915 0.043 . 1 . . . . . . . . . 5472 1 182 . 1 1 19 19 GLU CB C 13 29.114 0.048 . 1 . . . . . . . . . 5472 1 183 . 1 1 19 19 GLU CG C 13 33.306 0.151 . 1 . . . . . . . . . 5472 1 184 . 1 1 19 19 GLU HA H 1 4.165 0.013 . 1 . . . . . . . . . 5472 1 185 . 1 1 19 19 GLU HB2 H 1 1.997 0.015 . 2 . . . . . . . . . 5472 1 186 . 1 1 19 19 GLU HB3 H 1 2.047 0.010 . 2 . . . . . . . . . 5472 1 187 . 1 1 19 19 GLU HG2 H 1 2.406 0.024 . 2 . . . . . . . . . 5472 1 188 . 1 1 19 19 GLU HG3 H 1 2.461 0.014 . 2 . . . . . . . . . 5472 1 189 . 1 1 19 19 GLU H H 1 7.765 0.012 . 1 . . . . . . . . . 5472 1 190 . 1 1 19 19 GLU N N 15 122.155 0.053 . 1 . . . . . . . . . 5472 1 191 . 1 1 20 20 TYR C C 13 175.027 0.000 . 1 . . . . . . . . . 5472 1 192 . 1 1 20 20 TYR CA C 13 57.647 0.018 . 1 . . . . . . . . . 5472 1 193 . 1 1 20 20 TYR CB C 13 38.614 0.072 . 1 . . . . . . . . . 5472 1 194 . 1 1 20 20 TYR HA H 1 5.019 0.011 . 1 . . . . . . . . . 5472 1 195 . 1 1 20 20 TYR HB2 H 1 2.957 0.014 . 2 . . . . . . . . . 5472 1 196 . 1 1 20 20 TYR HB3 H 1 3.110 0.008 . 2 . . . . . . . . . 5472 1 197 . 1 1 20 20 TYR HD2 H 1 7.269 0.018 . 1 . . . . . . . . . 5472 1 198 . 1 1 20 20 TYR HE2 H 1 6.824 0.013 . 1 . . . . . . . . . 5472 1 199 . 1 1 20 20 TYR H H 1 8.907 0.009 . 1 . . . . . . . . . 5472 1 200 . 1 1 20 20 TYR N N 15 128.868 0.029 . 1 . . . . . . . . . 5472 1 201 . 1 1 21 21 ARG CA C 13 53.572 0.036 . 1 . . . . . . . . . 5472 1 202 . 1 1 21 21 ARG CB C 13 31.257 0.028 . 1 . . . . . . . . . 5472 1 203 . 1 1 21 21 ARG CD C 13 43.596 0.018 . 1 . . . . . . . . . 5472 1 204 . 1 1 21 21 ARG CG C 13 27.108 0.021 . 1 . . . . . . . . . 5472 1 205 . 1 1 21 21 ARG HA H 1 4.474 0.018 . 1 . . . . . . . . . 5472 1 206 . 1 1 21 21 ARG HB2 H 1 1.763 0.007 . 2 . . . . . . . . . 5472 1 207 . 1 1 21 21 ARG HB3 H 1 1.791 0.007 . 2 . . . . . . . . . 5472 1 208 . 1 1 21 21 ARG HD2 H 1 3.176 0.005 . 2 . . . . . . . . . 5472 1 209 . 1 1 21 21 ARG HD3 H 1 3.276 0.005 . 2 . . . . . . . . . 5472 1 210 . 1 1 21 21 ARG HE H 1 7.165 0.011 . 1 . . . . . . . . . 5472 1 211 . 1 1 21 21 ARG HG2 H 1 1.582 0.011 . 1 . . . . . . . . . 5472 1 212 . 1 1 21 21 ARG H H 1 8.844 0.011 . 1 . . . . . . . . . 5472 1 213 . 1 1 21 21 ARG N N 15 131.153 0.036 . 1 . . . . . . . . . 5472 1 214 . 1 1 21 21 ARG NE N 15 121.065 0.000 . 1 . . . . . . . . . 5472 1 215 . 1 1 22 22 PRO C C 13 176.689 0.000 . 1 . . . . . . . . . 5472 1 216 . 1 1 22 22 PRO CA C 13 63.085 0.039 . 1 . . . . . . . . . 5472 1 217 . 1 1 22 22 PRO CB C 13 33.414 0.038 . 1 . . . . . . . . . 5472 1 218 . 1 1 22 22 PRO CD C 13 49.637 0.042 . 1 . . . . . . . . . 5472 1 219 . 1 1 22 22 PRO CG C 13 27.422 0.000 . 1 . . . . . . . . . 5472 1 220 . 1 1 22 22 PRO HA H 1 4.546 0.016 . 1 . . . . . . . . . 5472 1 221 . 1 1 22 22 PRO HB2 H 1 1.746 0.028 . 2 . . . . . . . . . 5472 1 222 . 1 1 22 22 PRO HB3 H 1 1.373 0.016 . 2 . . . . . . . . . 5472 1 223 . 1 1 22 22 PRO HD2 H 1 3.390 0.019 . 2 . . . . . . . . . 5472 1 224 . 1 1 22 22 PRO HD3 H 1 1.873 0.007 . 2 . . . . . . . . . 5472 1 225 . 1 1 22 22 PRO HG2 H 1 1.702 0.018 . 1 . . . . . . . . . 5472 1 226 . 1 1 23 23 LEU C C 13 173.885 0.000 . 1 . . . . . . . . . 5472 1 227 . 1 1 23 23 LEU CA C 13 55.067 0.028 . 1 . . . . . . . . . 5472 1 228 . 1 1 23 23 LEU CB C 13 45.253 0.062 . 1 . . . . . . . . . 5472 1 229 . 1 1 23 23 LEU CD1 C 13 25.832 0.055 . 2 . . . . . . . . . 5472 1 230 . 1 1 23 23 LEU CD2 C 13 25.754 0.101 . 2 . . . . . . . . . 5472 1 231 . 1 1 23 23 LEU CG C 13 27.315 0.026 . 1 . . . . . . . . . 5472 1 232 . 1 1 23 23 LEU HA H 1 4.321 0.019 . 1 . . . . . . . . . 5472 1 233 . 1 1 23 23 LEU HB2 H 1 1.007 0.014 . 2 . . . . . . . . . 5472 1 234 . 1 1 23 23 LEU HB3 H 1 0.988 0.005 . 2 . . . . . . . . . 5472 1 235 . 1 1 23 23 LEU HG H 1 1.432 0.008 . 1 . . . . . . . . . 5472 1 236 . 1 1 23 23 LEU H H 1 8.482 0.012 . 1 . . . . . . . . . 5472 1 237 . 1 1 23 23 LEU N N 15 120.297 0.054 . 1 . . . . . . . . . 5472 1 238 . 1 1 23 23 LEU HD11 H 1 0.442 0.012 . 2 . . . . . . . . . 5472 1 239 . 1 1 23 23 LEU HD12 H 1 0.442 0.012 . 2 . . . . . . . . . 5472 1 240 . 1 1 23 23 LEU HD13 H 1 0.442 0.012 . 2 . . . . . . . . . 5472 1 241 . 1 1 23 23 LEU HD21 H 1 0.483 0.009 . 2 . . . . . . . . . 5472 1 242 . 1 1 23 23 LEU HD22 H 1 0.483 0.009 . 2 . . . . . . . . . 5472 1 243 . 1 1 23 23 LEU HD23 H 1 0.483 0.009 . 2 . . . . . . . . . 5472 1 244 . 1 1 24 24 CYS C C 13 175.637 0.000 . 1 . . . . . . . . . 5472 1 245 . 1 1 24 24 CYS CA C 13 54.511 0.035 . 1 . . . . . . . . . 5472 1 246 . 1 1 24 24 CYS CB C 13 38.980 0.093 . 1 . . . . . . . . . 5472 1 247 . 1 1 24 24 CYS HA H 1 5.245 0.010 . 1 . . . . . . . . . 5472 1 248 . 1 1 24 24 CYS HB2 H 1 1.375 0.015 . 2 . . . . . . . . . 5472 1 249 . 1 1 24 24 CYS HB3 H 1 2.397 0.009 . 2 . . . . . . . . . 5472 1 250 . 1 1 24 24 CYS H H 1 8.201 0.021 . 1 . . . . . . . . . 5472 1 251 . 1 1 24 24 CYS N N 15 121.431 0.068 . 1 . . . . . . . . . 5472 1 252 . 1 1 25 25 GLY C C 13 174.672 0.000 . 1 . . . . . . . . . 5472 1 253 . 1 1 25 25 GLY CA C 13 45.343 0.027 . 1 . . . . . . . . . 5472 1 254 . 1 1 25 25 GLY HA2 H 1 4.436 0.034 . 2 . . . . . . . . . 5472 1 255 . 1 1 25 25 GLY HA3 H 1 4.768 0.018 . 2 . . . . . . . . . 5472 1 256 . 1 1 25 25 GLY H H 1 9.357 0.014 . 1 . . . . . . . . . 5472 1 257 . 1 1 25 25 GLY N N 15 116.546 0.063 . 1 . . . . . . . . . 5472 1 258 . 1 1 26 26 SER C C 13 173.885 0.000 . 1 . . . . . . . . . 5472 1 259 . 1 1 26 26 SER CA C 13 61.186 0.075 . 1 . . . . . . . . . 5472 1 260 . 1 1 26 26 SER CB C 13 62.218 0.023 . 1 . . . . . . . . . 5472 1 261 . 1 1 26 26 SER HA H 1 4.198 0.024 . 1 . . . . . . . . . 5472 1 262 . 1 1 26 26 SER HB2 H 1 3.864 0.012 . 2 . . . . . . . . . 5472 1 263 . 1 1 26 26 SER HB3 H 1 4.125 0.013 . 2 . . . . . . . . . 5472 1 264 . 1 1 26 26 SER H H 1 9.377 0.008 . 1 . . . . . . . . . 5472 1 265 . 1 1 26 26 SER N N 15 119.182 0.032 . 1 . . . . . . . . . 5472 1 266 . 1 1 27 27 ASP C C 13 175.650 0.000 . 1 . . . . . . . . . 5472 1 267 . 1 1 27 27 ASP CA C 13 52.677 0.048 . 1 . . . . . . . . . 5472 1 268 . 1 1 27 27 ASP CB C 13 38.839 0.021 . 1 . . . . . . . . . 5472 1 269 . 1 1 27 27 ASP HA H 1 4.534 0.034 . 1 . . . . . . . . . 5472 1 270 . 1 1 27 27 ASP HB2 H 1 2.719 0.033 . 2 . . . . . . . . . 5472 1 271 . 1 1 27 27 ASP HB3 H 1 3.165 0.039 . 2 . . . . . . . . . 5472 1 272 . 1 1 27 27 ASP H H 1 8.164 0.068 . 1 . . . . . . . . . 5472 1 273 . 1 1 27 27 ASP N N 15 120.874 0.053 . 1 . . . . . . . . . 5472 1 274 . 1 1 28 28 ASN C C 13 173.949 0.000 . 1 . . . . . . . . . 5472 1 275 . 1 1 28 28 ASN CA C 13 55.078 0.033 . 1 . . . . . . . . . 5472 1 276 . 1 1 28 28 ASN CB C 13 37.641 0.035 . 1 . . . . . . . . . 5472 1 277 . 1 1 28 28 ASN CG C 13 178.521 0.000 . 1 . . . . . . . . . 5472 1 278 . 1 1 28 28 ASN HA H 1 4.430 0.013 . 1 . . . . . . . . . 5472 1 279 . 1 1 28 28 ASN HB2 H 1 2.813 0.009 . 2 . . . . . . . . . 5472 1 280 . 1 1 28 28 ASN HB3 H 1 3.175 0.010 . 2 . . . . . . . . . 5472 1 281 . 1 1 28 28 ASN HD21 H 1 7.008 0.306 . 2 . . . . . . . . . 5472 1 282 . 1 1 28 28 ASN HD22 H 1 7.535 0.003 . 2 . . . . . . . . . 5472 1 283 . 1 1 28 28 ASN H H 1 8.661 0.013 . 1 . . . . . . . . . 5472 1 284 . 1 1 28 28 ASN N N 15 116.966 0.058 . 1 . . . . . . . . . 5472 1 285 . 1 1 28 28 ASN ND2 N 15 113.547 0.202 . 1 . . . . . . . . . 5472 1 286 . 1 1 29 29 LYS C C 13 174.683 0.000 . 1 . . . . . . . . . 5472 1 287 . 1 1 29 29 LYS CA C 13 54.904 0.039 . 1 . . . . . . . . . 5472 1 288 . 1 1 29 29 LYS CB C 13 33.709 0.038 . 1 . . . . . . . . . 5472 1 289 . 1 1 29 29 LYS CD C 13 28.911 0.024 . 1 . . . . . . . . . 5472 1 290 . 1 1 29 29 LYS CE C 13 42.345 0.023 . 1 . . . . . . . . . 5472 1 291 . 1 1 29 29 LYS CG C 13 25.127 0.072 . 1 . . . . . . . . . 5472 1 292 . 1 1 29 29 LYS HA H 1 4.437 0.009 . 1 . . . . . . . . . 5472 1 293 . 1 1 29 29 LYS HB2 H 1 1.383 0.005 . 2 . . . . . . . . . 5472 1 294 . 1 1 29 29 LYS HB3 H 1 1.639 0.014 . 2 . . . . . . . . . 5472 1 295 . 1 1 29 29 LYS HD2 H 1 1.557 0.010 . 1 . . . . . . . . . 5472 1 296 . 1 1 29 29 LYS HE2 H 1 2.895 0.006 . 1 . . . . . . . . . 5472 1 297 . 1 1 29 29 LYS HG2 H 1 0.929 0.026 . 2 . . . . . . . . . 5472 1 298 . 1 1 29 29 LYS HG3 H 1 1.177 0.011 . 2 . . . . . . . . . 5472 1 299 . 1 1 29 29 LYS H H 1 7.586 0.087 . 1 . . . . . . . . . 5472 1 300 . 1 1 29 29 LYS N N 15 119.077 0.034 . 1 . . . . . . . . . 5472 1 301 . 1 1 30 30 THR C C 13 174.812 0.000 . 1 . . . . . . . . . 5472 1 302 . 1 1 30 30 THR CA C 13 62.585 0.001 . 1 . . . . . . . . . 5472 1 303 . 1 1 30 30 THR CB C 13 69.271 0.026 . 1 . . . . . . . . . 5472 1 304 . 1 1 30 30 THR CG2 C 13 23.714 0.034 . 1 . . . . . . . . . 5472 1 305 . 1 1 30 30 THR HA H 1 4.829 0.034 . 1 . . . . . . . . . 5472 1 306 . 1 1 30 30 THR HB H 1 4.005 0.011 . 1 . . . . . . . . . 5472 1 307 . 1 1 30 30 THR H H 1 8.300 0.008 . 1 . . . . . . . . . 5472 1 308 . 1 1 30 30 THR N N 15 122.318 0.110 . 1 . . . . . . . . . 5472 1 309 . 1 1 30 30 THR HG21 H 1 1.190 0.009 . 1 . . . . . . . . . 5472 1 310 . 1 1 30 30 THR HG22 H 1 1.190 0.009 . 1 . . . . . . . . . 5472 1 311 . 1 1 30 30 THR HG23 H 1 1.190 0.009 . 1 . . . . . . . . . 5472 1 312 . 1 1 31 31 TYR C C 13 176.905 0.000 . 1 . . . . . . . . . 5472 1 313 . 1 1 31 31 TYR CA C 13 57.876 0.039 . 1 . . . . . . . . . 5472 1 314 . 1 1 31 31 TYR CB C 13 41.468 0.060 . 1 . . . . . . . . . 5472 1 315 . 1 1 31 31 TYR HA H 1 4.550 0.020 . 1 . . . . . . . . . 5472 1 316 . 1 1 31 31 TYR HB2 H 1 2.786 0.010 . 2 . . . . . . . . . 5472 1 317 . 1 1 31 31 TYR HB3 H 1 2.946 0.025 . 2 . . . . . . . . . 5472 1 318 . 1 1 31 31 TYR HD2 H 1 7.073 0.012 . 1 . . . . . . . . . 5472 1 319 . 1 1 31 31 TYR HE2 H 1 6.663 0.006 . 1 . . . . . . . . . 5472 1 320 . 1 1 31 31 TYR H H 1 9.671 0.012 . 1 . . . . . . . . . 5472 1 321 . 1 1 31 31 TYR N N 15 130.273 0.031 . 1 . . . . . . . . . 5472 1 322 . 1 1 32 32 GLY C C 13 172.003 0.000 . 1 . . . . . . . . . 5472 1 323 . 1 1 32 32 GLY CA C 13 47.792 0.047 . 1 . . . . . . . . . 5472 1 324 . 1 1 32 32 GLY HA2 H 1 3.713 0.016 . 2 . . . . . . . . . 5472 1 325 . 1 1 32 32 GLY HA3 H 1 4.103 0.006 . 2 . . . . . . . . . 5472 1 326 . 1 1 32 32 GLY H H 1 9.190 0.007 . 1 . . . . . . . . . 5472 1 327 . 1 1 32 32 GLY N N 15 110.793 0.032 . 1 . . . . . . . . . 5472 1 328 . 1 1 33 33 ASN C C 13 176.071 0.000 . 1 . . . . . . . . . 5472 1 329 . 1 1 33 33 ASN CA C 13 52.147 0.010 . 1 . . . . . . . . . 5472 1 330 . 1 1 33 33 ASN CB C 13 39.235 0.060 . 1 . . . . . . . . . 5472 1 331 . 1 1 33 33 ASN CG C 13 175.950 0.110 . 1 . . . . . . . . . 5472 1 332 . 1 1 33 33 ASN HA H 1 4.831 0.020 . 1 . . . . . . . . . 5472 1 333 . 1 1 33 33 ASN HB2 H 1 3.130 0.023 . 2 . . . . . . . . . 5472 1 334 . 1 1 33 33 ASN HB3 H 1 3.645 0.035 . 2 . . . . . . . . . 5472 1 335 . 1 1 33 33 ASN HD21 H 1 6.426 0.027 . 2 . . . . . . . . . 5472 1 336 . 1 1 33 33 ASN HD22 H 1 8.046 0.017 . 2 . . . . . . . . . 5472 1 337 . 1 1 33 33 ASN H H 1 7.418 0.022 . 1 . . . . . . . . . 5472 1 338 . 1 1 33 33 ASN N N 15 108.032 0.056 . 1 . . . . . . . . . 5472 1 339 . 1 1 33 33 ASN ND2 N 15 116.813 0.054 . 1 . . . . . . . . . 5472 1 340 . 1 1 34 34 LYS C C 13 176.156 0.000 . 1 . . . . . . . . . 5472 1 341 . 1 1 34 34 LYS CA C 13 60.186 0.025 . 1 . . . . . . . . . 5472 1 342 . 1 1 34 34 LYS CB C 13 32.577 0.022 . 1 . . . . . . . . . 5472 1 343 . 1 1 34 34 LYS CD C 13 29.828 0.028 . 1 . . . . . . . . . 5472 1 344 . 1 1 34 34 LYS CE C 13 41.889 0.202 . 1 . . . . . . . . . 5472 1 345 . 1 1 34 34 LYS CG C 13 25.719 0.052 . 1 . . . . . . . . . 5472 1 346 . 1 1 34 34 LYS HA H 1 3.888 0.011 . 1 . . . . . . . . . 5472 1 347 . 1 1 34 34 LYS HB2 H 1 1.858 0.022 . 2 . . . . . . . . . 5472 1 348 . 1 1 34 34 LYS HB3 H 1 1.972 0.015 . 2 . . . . . . . . . 5472 1 349 . 1 1 34 34 LYS HD2 H 1 1.793 0.006 . 1 . . . . . . . . . 5472 1 350 . 1 1 34 34 LYS HE2 H 1 3.039 0.027 . 1 . . . . . . . . . 5472 1 351 . 1 1 34 34 LYS HG2 H 1 1.425 0.017 . 2 . . . . . . . . . 5472 1 352 . 1 1 34 34 LYS HG3 H 1 1.479 0.018 . 2 . . . . . . . . . 5472 1 353 . 1 1 34 34 LYS H H 1 8.943 0.025 . 1 . . . . . . . . . 5472 1 354 . 1 1 34 34 LYS N N 15 120.222 0.021 . 1 . . . . . . . . . 5472 1 355 . 1 1 34 34 LYS HZ1 H 1 7.422 0.000 . 1 . . . . . . . . . 5472 1 356 . 1 1 34 34 LYS HZ2 H 1 7.422 0.000 . 1 . . . . . . . . . 5472 1 357 . 1 1 34 34 LYS HZ3 H 1 7.422 0.000 . 1 . . . . . . . . . 5472 1 358 . 1 1 35 35 CYS C C 13 175.990 0.000 . 1 . . . . . . . . . 5472 1 359 . 1 1 35 35 CYS CA C 13 59.085 0.024 . 1 . . . . . . . . . 5472 1 360 . 1 1 35 35 CYS CB C 13 36.943 0.050 . 1 . . . . . . . . . 5472 1 361 . 1 1 35 35 CYS HA H 1 4.419 0.009 . 1 . . . . . . . . . 5472 1 362 . 1 1 35 35 CYS HB2 H 1 3.227 0.013 . 2 . . . . . . . . . 5472 1 363 . 1 1 35 35 CYS HB3 H 1 3.434 0.011 . 2 . . . . . . . . . 5472 1 364 . 1 1 35 35 CYS H H 1 8.275 0.018 . 1 . . . . . . . . . 5472 1 365 . 1 1 35 35 CYS N N 15 122.345 0.142 . 1 . . . . . . . . . 5472 1 366 . 1 1 36 36 ASN C C 13 178.618 0.000 . 1 . . . . . . . . . 5472 1 367 . 1 1 36 36 ASN CA C 13 56.637 0.120 . 1 . . . . . . . . . 5472 1 368 . 1 1 36 36 ASN CB C 13 40.457 0.036 . 1 . . . . . . . . . 5472 1 369 . 1 1 36 36 ASN CG C 13 174.877 0.000 . 1 . . . . . . . . . 5472 1 370 . 1 1 36 36 ASN HA H 1 4.588 0.008 . 1 . . . . . . . . . 5472 1 371 . 1 1 36 36 ASN HB2 H 1 2.845 0.018 . 2 . . . . . . . . . 5472 1 372 . 1 1 36 36 ASN HB3 H 1 3.215 0.010 . 2 . . . . . . . . . 5472 1 373 . 1 1 36 36 ASN HD21 H 1 7.205 0.015 . 2 . . . . . . . . . 5472 1 374 . 1 1 36 36 ASN HD22 H 1 7.513 0.029 . 2 . . . . . . . . . 5472 1 375 . 1 1 36 36 ASN H H 1 8.369 0.012 . 1 . . . . . . . . . 5472 1 376 . 1 1 36 36 ASN N N 15 119.683 0.108 . 1 . . . . . . . . . 5472 1 377 . 1 1 36 36 ASN ND2 N 15 111.735 0.287 . 1 . . . . . . . . . 5472 1 378 . 1 1 37 37 PHE C C 13 175.699 0.000 . 1 . . . . . . . . . 5472 1 379 . 1 1 37 37 PHE CA C 13 61.177 0.026 . 1 . . . . . . . . . 5472 1 380 . 1 1 37 37 PHE CB C 13 40.505 0.065 . 1 . . . . . . . . . 5472 1 381 . 1 1 37 37 PHE HA H 1 3.504 0.008 . 1 . . . . . . . . . 5472 1 382 . 1 1 37 37 PHE HB2 H 1 2.797 0.017 . 2 . . . . . . . . . 5472 1 383 . 1 1 37 37 PHE HB3 H 1 2.847 0.016 . 2 . . . . . . . . . 5472 1 384 . 1 1 37 37 PHE H H 1 8.362 0.008 . 1 . . . . . . . . . 5472 1 385 . 1 1 37 37 PHE HZ H 1 6.576 0.011 . 1 . . . . . . . . . 5472 1 386 . 1 1 37 37 PHE N N 15 121.001 0.023 . 1 . . . . . . . . . 5472 1 387 . 1 1 37 37 PHE HD1 H 1 6.582 0.035 . 1 . . . . . . . . . 5472 1 388 . 1 1 37 37 PHE HE1 H 1 6.836 0.019 . 1 . . . . . . . . . 5472 1 389 . 1 1 38 38 CYS C C 13 177.466 0.000 . 1 . . . . . . . . . 5472 1 390 . 1 1 38 38 CYS CA C 13 56.047 0.044 . 1 . . . . . . . . . 5472 1 391 . 1 1 38 38 CYS CB C 13 33.043 0.051 . 1 . . . . . . . . . 5472 1 392 . 1 1 38 38 CYS HA H 1 4.003 0.012 . 1 . . . . . . . . . 5472 1 393 . 1 1 38 38 CYS HB2 H 1 1.971 0.040 . 2 . . . . . . . . . 5472 1 394 . 1 1 38 38 CYS HB3 H 1 1.717 0.072 . 2 . . . . . . . . . 5472 1 395 . 1 1 38 38 CYS H H 1 9.137 0.004 . 1 . . . . . . . . . 5472 1 396 . 1 1 38 38 CYS N N 15 118.572 0.026 . 1 . . . . . . . . . 5472 1 397 . 1 1 39 39 ASN C C 13 177.466 0.000 . 1 . . . . . . . . . 5472 1 398 . 1 1 39 39 ASN CA C 13 56.096 0.042 . 1 . . . . . . . . . 5472 1 399 . 1 1 39 39 ASN CB C 13 37.361 0.038 . 1 . . . . . . . . . 5472 1 400 . 1 1 39 39 ASN CG C 13 175.149 0.000 . 1 . . . . . . . . . 5472 1 401 . 1 1 39 39 ASN HA H 1 4.620 0.011 . 1 . . . . . . . . . 5472 1 402 . 1 1 39 39 ASN HB2 H 1 2.784 0.013 . 2 . . . . . . . . . 5472 1 403 . 1 1 39 39 ASN HB3 H 1 2.976 0.009 . 2 . . . . . . . . . 5472 1 404 . 1 1 39 39 ASN HD21 H 1 6.898 0.011 . 2 . . . . . . . . . 5472 1 405 . 1 1 39 39 ASN HD22 H 1 7.557 0.006 . 2 . . . . . . . . . 5472 1 406 . 1 1 39 39 ASN H H 1 8.088 0.007 . 1 . . . . . . . . . 5472 1 407 . 1 1 39 39 ASN N N 15 120.602 0.085 . 1 . . . . . . . . . 5472 1 408 . 1 1 39 39 ASN ND2 N 15 111.087 0.056 . 1 . . . . . . . . . 5472 1 409 . 1 1 40 40 ALA C C 13 181.049 0.000 . 1 . . . . . . . . . 5472 1 410 . 1 1 40 40 ALA CA C 13 54.790 0.049 . 1 . . . . . . . . . 5472 1 411 . 1 1 40 40 ALA CB C 13 18.598 0.032 . 1 . . . . . . . . . 5472 1 412 . 1 1 40 40 ALA HA H 1 4.143 0.006 . 1 . . . . . . . . . 5472 1 413 . 1 1 40 40 ALA H H 1 7.221 0.004 . 1 . . . . . . . . . 5472 1 414 . 1 1 40 40 ALA N N 15 124.361 0.022 . 1 . . . . . . . . . 5472 1 415 . 1 1 40 40 ALA HB1 H 1 1.289 0.008 . 1 . . . . . . . . . 5472 1 416 . 1 1 40 40 ALA HB2 H 1 1.289 0.008 . 1 . . . . . . . . . 5472 1 417 . 1 1 40 40 ALA HB3 H 1 1.289 0.008 . 1 . . . . . . . . . 5472 1 418 . 1 1 41 41 VAL C C 13 181.368 0.000 . 1 . . . . . . . . . 5472 1 419 . 1 1 41 41 VAL CA C 13 66.886 0.045 . 1 . . . . . . . . . 5472 1 420 . 1 1 41 41 VAL CB C 13 31.668 0.012 . 1 . . . . . . . . . 5472 1 421 . 1 1 41 41 VAL CG1 C 13 22.530 0.032 . 2 . . . . . . . . . 5472 1 422 . 1 1 41 41 VAL CG2 C 13 20.949 0.025 . 2 . . . . . . . . . 5472 1 423 . 1 1 41 41 VAL HA H 1 3.197 0.010 . 1 . . . . . . . . . 5472 1 424 . 1 1 41 41 VAL HB H 1 2.050 0.007 . 1 . . . . . . . . . 5472 1 425 . 1 1 41 41 VAL H H 1 8.530 0.010 . 1 . . . . . . . . . 5472 1 426 . 1 1 41 41 VAL N N 15 124.261 0.068 . 1 . . . . . . . . . 5472 1 427 . 1 1 41 41 VAL HG11 H 1 0.014 0.016 . 2 . . . . . . . . . 5472 1 428 . 1 1 41 41 VAL HG12 H 1 0.014 0.016 . 2 . . . . . . . . . 5472 1 429 . 1 1 41 41 VAL HG13 H 1 0.014 0.016 . 2 . . . . . . . . . 5472 1 430 . 1 1 41 41 VAL HG21 H 1 0.752 0.019 . 2 . . . . . . . . . 5472 1 431 . 1 1 41 41 VAL HG22 H 1 0.752 0.019 . 2 . . . . . . . . . 5472 1 432 . 1 1 41 41 VAL HG23 H 1 0.752 0.019 . 2 . . . . . . . . . 5472 1 433 . 1 1 42 42 VAL C C 13 179.194 0.000 . 1 . . . . . . . . . 5472 1 434 . 1 1 42 42 VAL CA C 13 66.054 0.093 . 1 . . . . . . . . . 5472 1 435 . 1 1 42 42 VAL CB C 13 31.375 0.089 . 1 . . . . . . . . . 5472 1 436 . 1 1 42 42 VAL CG1 C 13 21.394 0.058 . 2 . . . . . . . . . 5472 1 437 . 1 1 42 42 VAL CG2 C 13 21.162 0.022 . 2 . . . . . . . . . 5472 1 438 . 1 1 42 42 VAL HA H 1 3.907 0.009 . 1 . . . . . . . . . 5472 1 439 . 1 1 42 42 VAL HB H 1 2.297 0.009 . 1 . . . . . . . . . 5472 1 440 . 1 1 42 42 VAL H H 1 8.058 0.010 . 1 . . . . . . . . . 5472 1 441 . 1 1 42 42 VAL N N 15 120.541 0.026 . 1 . . . . . . . . . 5472 1 442 . 1 1 42 42 VAL HG11 H 1 1.016 0.016 . 2 . . . . . . . . . 5472 1 443 . 1 1 42 42 VAL HG12 H 1 1.016 0.016 . 2 . . . . . . . . . 5472 1 444 . 1 1 42 42 VAL HG13 H 1 1.016 0.016 . 2 . . . . . . . . . 5472 1 445 . 1 1 42 42 VAL HG21 H 1 1.061 0.012 . 2 . . . . . . . . . 5472 1 446 . 1 1 42 42 VAL HG22 H 1 1.061 0.012 . 2 . . . . . . . . . 5472 1 447 . 1 1 42 42 VAL HG23 H 1 1.061 0.012 . 2 . . . . . . . . . 5472 1 448 . 1 1 43 43 GLU C C 13 176.604 0.000 . 1 . . . . . . . . . 5472 1 449 . 1 1 43 43 GLU CA C 13 57.330 0.029 . 1 . . . . . . . . . 5472 1 450 . 1 1 43 43 GLU CB C 13 27.976 0.017 . 1 . . . . . . . . . 5472 1 451 . 1 1 43 43 GLU CG C 13 32.985 0.037 . 1 . . . . . . . . . 5472 1 452 . 1 1 43 43 GLU HA H 1 4.335 0.009 . 1 . . . . . . . . . 5472 1 453 . 1 1 43 43 GLU HB2 H 1 2.103 0.010 . 2 . . . . . . . . . 5472 1 454 . 1 1 43 43 GLU HB3 H 1 2.261 0.007 . 2 . . . . . . . . . 5472 1 455 . 1 1 43 43 GLU HG2 H 1 2.638 0.014 . 1 . . . . . . . . . 5472 1 456 . 1 1 43 43 GLU H H 1 7.667 0.009 . 1 . . . . . . . . . 5472 1 457 . 1 1 43 43 GLU N N 15 120.798 0.030 . 1 . . . . . . . . . 5472 1 458 . 1 1 44 44 SER C C 13 175.504 0.000 . 1 . . . . . . . . . 5472 1 459 . 1 1 44 44 SER CA C 13 59.082 0.041 . 1 . . . . . . . . . 5472 1 460 . 1 1 44 44 SER CB C 13 64.556 0.048 . 1 . . . . . . . . . 5472 1 461 . 1 1 44 44 SER HA H 1 4.545 0.013 . 1 . . . . . . . . . 5472 1 462 . 1 1 44 44 SER HB2 H 1 3.979 0.014 . 2 . . . . . . . . . 5472 1 463 . 1 1 44 44 SER HB3 H 1 4.233 0.013 . 2 . . . . . . . . . 5472 1 464 . 1 1 44 44 SER H H 1 7.785 0.030 . 1 . . . . . . . . . 5472 1 465 . 1 1 44 44 SER N N 15 114.875 0.062 . 1 . . . . . . . . . 5472 1 466 . 1 1 45 45 ASN C C 13 175.560 0.000 . 1 . . . . . . . . . 5472 1 467 . 1 1 45 45 ASN CA C 13 54.362 0.030 . 1 . . . . . . . . . 5472 1 468 . 1 1 45 45 ASN CB C 13 37.358 0.051 . 1 . . . . . . . . . 5472 1 469 . 1 1 45 45 ASN CG C 13 178.202 0.005 . 1 . . . . . . . . . 5472 1 470 . 1 1 45 45 ASN HA H 1 4.508 0.012 . 1 . . . . . . . . . 5472 1 471 . 1 1 45 45 ASN HB2 H 1 2.898 0.019 . 2 . . . . . . . . . 5472 1 472 . 1 1 45 45 ASN HB3 H 1 3.178 0.007 . 2 . . . . . . . . . 5472 1 473 . 1 1 45 45 ASN HD21 H 1 7.087 0.345 . 2 . . . . . . . . . 5472 1 474 . 1 1 45 45 ASN HD22 H 1 7.328 0.338 . 2 . . . . . . . . . 5472 1 475 . 1 1 45 45 ASN H H 1 8.462 0.034 . 1 . . . . . . . . . 5472 1 476 . 1 1 45 45 ASN N N 15 121.979 0.023 . 1 . . . . . . . . . 5472 1 477 . 1 1 45 45 ASN ND2 N 15 113.565 0.266 . 1 . . . . . . . . . 5472 1 478 . 1 1 46 46 GLY C C 13 175.108 0.000 . 1 . . . . . . . . . 5472 1 479 . 1 1 46 46 GLY CA C 13 45.863 0.034 . 1 . . . . . . . . . 5472 1 480 . 1 1 46 46 GLY HA2 H 1 3.578 0.015 . 2 . . . . . . . . . 5472 1 481 . 1 1 46 46 GLY HA3 H 1 4.131 0.013 . 2 . . . . . . . . . 5472 1 482 . 1 1 46 46 GLY H H 1 8.096 0.010 . 1 . . . . . . . . . 5472 1 483 . 1 1 46 46 GLY N N 15 104.663 0.053 . 1 . . . . . . . . . 5472 1 484 . 1 1 47 47 THR C C 13 174.708 0.000 . 1 . . . . . . . . . 5472 1 485 . 1 1 47 47 THR CA C 13 63.156 0.012 . 1 . . . . . . . . . 5472 1 486 . 1 1 47 47 THR CB C 13 70.023 0.018 . 1 . . . . . . . . . 5472 1 487 . 1 1 47 47 THR CG2 C 13 21.468 0.008 . 1 . . . . . . . . . 5472 1 488 . 1 1 47 47 THR HA H 1 4.253 0.004 . 1 . . . . . . . . . 5472 1 489 . 1 1 47 47 THR HB H 1 4.280 0.005 . 1 . . . . . . . . . 5472 1 490 . 1 1 47 47 THR H H 1 7.595 0.017 . 1 . . . . . . . . . 5472 1 491 . 1 1 47 47 THR N N 15 111.752 0.174 . 1 . . . . . . . . . 5472 1 492 . 1 1 47 47 THR HG21 H 1 1.285 0.022 . 1 . . . . . . . . . 5472 1 493 . 1 1 47 47 THR HG22 H 1 1.285 0.022 . 1 . . . . . . . . . 5472 1 494 . 1 1 47 47 THR HG23 H 1 1.285 0.022 . 1 . . . . . . . . . 5472 1 495 . 1 1 48 48 LEU C C 13 174.645 0.000 . 1 . . . . . . . . . 5472 1 496 . 1 1 48 48 LEU CA C 13 55.518 0.019 . 1 . . . . . . . . . 5472 1 497 . 1 1 48 48 LEU CB C 13 43.142 0.041 . 1 . . . . . . . . . 5472 1 498 . 1 1 48 48 LEU CD1 C 13 23.245 0.036 . 2 . . . . . . . . . 5472 1 499 . 1 1 48 48 LEU CD2 C 13 26.304 0.050 . 2 . . . . . . . . . 5472 1 500 . 1 1 48 48 LEU CG C 13 26.614 0.025 . 1 . . . . . . . . . 5472 1 501 . 1 1 48 48 LEU HA H 1 4.279 0.017 . 1 . . . . . . . . . 5472 1 502 . 1 1 48 48 LEU HB2 H 1 1.255 0.021 . 2 . . . . . . . . . 5472 1 503 . 1 1 48 48 LEU HB3 H 1 1.531 0.011 . 2 . . . . . . . . . 5472 1 504 . 1 1 48 48 LEU HG H 1 1.173 0.009 . 1 . . . . . . . . . 5472 1 505 . 1 1 48 48 LEU H H 1 7.635 0.006 . 1 . . . . . . . . . 5472 1 506 . 1 1 48 48 LEU N N 15 126.038 0.026 . 1 . . . . . . . . . 5472 1 507 . 1 1 48 48 LEU HD11 H 1 1.166 0.014 . 2 . . . . . . . . . 5472 1 508 . 1 1 48 48 LEU HD12 H 1 1.166 0.014 . 2 . . . . . . . . . 5472 1 509 . 1 1 48 48 LEU HD13 H 1 1.166 0.014 . 2 . . . . . . . . . 5472 1 510 . 1 1 48 48 LEU HD21 H 1 0.320 0.017 . 2 . . . . . . . . . 5472 1 511 . 1 1 48 48 LEU HD22 H 1 0.320 0.017 . 2 . . . . . . . . . 5472 1 512 . 1 1 48 48 LEU HD23 H 1 0.320 0.017 . 2 . . . . . . . . . 5472 1 513 . 1 1 49 49 THR C C 13 173.417 0.000 . 1 . . . . . . . . . 5472 1 514 . 1 1 49 49 THR CB C 13 71.883 0.003 . 1 . . . . . . . . . 5472 1 515 . 1 1 49 49 THR CG2 C 13 21.396 0.012 . 1 . . . . . . . . . 5472 1 516 . 1 1 49 49 THR HA H 1 4.720 0.028 . 1 . . . . . . . . . 5472 1 517 . 1 1 49 49 THR HB H 1 4.369 0.012 . 1 . . . . . . . . . 5472 1 518 . 1 1 49 49 THR H H 1 8.543 0.008 . 1 . . . . . . . . . 5472 1 519 . 1 1 49 49 THR N N 15 117.012 0.061 . 1 . . . . . . . . . 5472 1 520 . 1 1 49 49 THR HG21 H 1 1.155 0.014 . 1 . . . . . . . . . 5472 1 521 . 1 1 49 49 THR HG22 H 1 1.155 0.014 . 1 . . . . . . . . . 5472 1 522 . 1 1 49 49 THR HG23 H 1 1.155 0.014 . 1 . . . . . . . . . 5472 1 523 . 1 1 50 50 LEU C C 13 176.362 0.000 . 1 . . . . . . . . . 5472 1 524 . 1 1 50 50 LEU CA C 13 54.922 0.054 . 1 . . . . . . . . . 5472 1 525 . 1 1 50 50 LEU CB C 13 42.859 0.022 . 1 . . . . . . . . . 5472 1 526 . 1 1 50 50 LEU CD1 C 13 24.281 0.026 . 2 . . . . . . . . . 5472 1 527 . 1 1 50 50 LEU CD2 C 13 25.963 0.070 . 2 . . . . . . . . . 5472 1 528 . 1 1 50 50 LEU CG C 13 26.748 0.163 . 1 . . . . . . . . . 5472 1 529 . 1 1 50 50 LEU HA H 1 4.106 0.009 . 1 . . . . . . . . . 5472 1 530 . 1 1 50 50 LEU HB2 H 1 1.005 0.010 . 2 . . . . . . . . . 5472 1 531 . 1 1 50 50 LEU HB3 H 1 1.772 0.011 . 2 . . . . . . . . . 5472 1 532 . 1 1 50 50 LEU HG H 1 0.696 0.016 . 1 . . . . . . . . . 5472 1 533 . 1 1 50 50 LEU H H 1 8.756 0.009 . 1 . . . . . . . . . 5472 1 534 . 1 1 50 50 LEU N N 15 123.609 0.024 . 1 . . . . . . . . . 5472 1 535 . 1 1 50 50 LEU HD11 H 1 -0.072 0.016 . 2 . . . . . . . . . 5472 1 536 . 1 1 50 50 LEU HD12 H 1 -0.072 0.016 . 2 . . . . . . . . . 5472 1 537 . 1 1 50 50 LEU HD13 H 1 -0.072 0.016 . 2 . . . . . . . . . 5472 1 538 . 1 1 50 50 LEU HD21 H 1 0.061 0.019 . 2 . . . . . . . . . 5472 1 539 . 1 1 50 50 LEU HD22 H 1 0.061 0.019 . 2 . . . . . . . . . 5472 1 540 . 1 1 50 50 LEU HD23 H 1 0.061 0.019 . 2 . . . . . . . . . 5472 1 541 . 1 1 51 51 SER C C 13 175.086 0.000 . 1 . . . . . . . . . 5472 1 542 . 1 1 51 51 SER CA C 13 60.398 0.083 . 1 . . . . . . . . . 5472 1 543 . 1 1 51 51 SER CB C 13 63.530 0.018 . 1 . . . . . . . . . 5472 1 544 . 1 1 51 51 SER HA H 1 4.539 0.012 . 1 . . . . . . . . . 5472 1 545 . 1 1 51 51 SER HB2 H 1 3.398 0.012 . 2 . . . . . . . . . 5472 1 546 . 1 1 51 51 SER HB3 H 1 3.560 0.015 . 2 . . . . . . . . . 5472 1 547 . 1 1 51 51 SER H H 1 8.839 0.019 . 1 . . . . . . . . . 5472 1 548 . 1 1 51 51 SER N N 15 123.985 0.042 . 1 . . . . . . . . . 5472 1 549 . 1 1 52 52 HIS C C 13 173.242 0.000 . 1 . . . . . . . . . 5472 1 550 . 1 1 52 52 HIS CA C 13 54.751 0.022 . 1 . . . . . . . . . 5472 1 551 . 1 1 52 52 HIS CB C 13 29.224 0.012 . 1 . . . . . . . . . 5472 1 552 . 1 1 52 52 HIS HA H 1 4.530 0.011 . 1 . . . . . . . . . 5472 1 553 . 1 1 52 52 HIS HB2 H 1 3.305 0.018 . 2 . . . . . . . . . 5472 1 554 . 1 1 52 52 HIS HB3 H 1 3.802 0.010 . 2 . . . . . . . . . 5472 1 555 . 1 1 52 52 HIS HD2 H 1 7.261 0.006 . 1 . . . . . . . . . 5472 1 556 . 1 1 52 52 HIS HE1 H 1 8.807 0.041 . 1 . . . . . . . . . 5472 1 557 . 1 1 52 52 HIS H H 1 7.269 0.015 . 1 . . . . . . . . . 5472 1 558 . 1 1 52 52 HIS N N 15 109.139 0.050 . 1 . . . . . . . . . 5472 1 559 . 1 1 53 53 PHE C C 13 178.088 0.000 . 1 . . . . . . . . . 5472 1 560 . 1 1 53 53 PHE CA C 13 60.422 0.062 . 1 . . . . . . . . . 5472 1 561 . 1 1 53 53 PHE CB C 13 39.683 0.015 . 1 . . . . . . . . . 5472 1 562 . 1 1 53 53 PHE HA H 1 4.359 0.019 . 1 . . . . . . . . . 5472 1 563 . 1 1 53 53 PHE HB2 H 1 3.041 0.014 . 2 . . . . . . . . . 5472 1 564 . 1 1 53 53 PHE HB3 H 1 3.258 0.012 . 2 . . . . . . . . . 5472 1 565 . 1 1 53 53 PHE H H 1 9.171 0.017 . 1 . . . . . . . . . 5472 1 566 . 1 1 53 53 PHE HZ H 1 7.176 0.001 . 1 . . . . . . . . . 5472 1 567 . 1 1 53 53 PHE N N 15 121.443 0.047 . 1 . . . . . . . . . 5472 1 568 . 1 1 53 53 PHE HD1 H 1 7.266 0.011 . 1 . . . . . . . . . 5472 1 569 . 1 1 53 53 PHE HE1 H 1 7.182 0.016 . 1 . . . . . . . . . 5472 1 570 . 1 1 54 54 GLY C C 13 170.763 0.000 . 1 . . . . . . . . . 5472 1 571 . 1 1 54 54 GLY CA C 13 44.436 0.027 . 1 . . . . . . . . . 5472 1 572 . 1 1 54 54 GLY HA2 H 1 3.576 0.014 . 2 . . . . . . . . . 5472 1 573 . 1 1 54 54 GLY HA3 H 1 4.623 0.013 . 2 . . . . . . . . . 5472 1 574 . 1 1 54 54 GLY H H 1 8.300 0.014 . 1 . . . . . . . . . 5472 1 575 . 1 1 54 54 GLY N N 15 115.418 0.068 . 1 . . . . . . . . . 5472 1 576 . 1 1 55 55 LYS C C 13 178.015 0.000 . 1 . . . . . . . . . 5472 1 577 . 1 1 55 55 LYS CA C 13 56.251 0.012 . 1 . . . . . . . . . 5472 1 578 . 1 1 55 55 LYS CB C 13 33.081 0.041 . 1 . . . . . . . . . 5472 1 579 . 1 1 55 55 LYS CD C 13 29.747 0.018 . 1 . . . . . . . . . 5472 1 580 . 1 1 55 55 LYS CE C 13 42.114 0.002 . 1 . . . . . . . . . 5472 1 581 . 1 1 55 55 LYS CG C 13 24.120 0.022 . 1 . . . . . . . . . 5472 1 582 . 1 1 55 55 LYS HA H 1 4.046 0.009 . 1 . . . . . . . . . 5472 1 583 . 1 1 55 55 LYS HB2 H 1 1.783 0.005 . 2 . . . . . . . . . 5472 1 584 . 1 1 55 55 LYS HB3 H 1 1.884 0.010 . 2 . . . . . . . . . 5472 1 585 . 1 1 55 55 LYS HD2 H 1 1.766 0.006 . 1 . . . . . . . . . 5472 1 586 . 1 1 55 55 LYS HE2 H 1 3.085 0.006 . 1 . . . . . . . . . 5472 1 587 . 1 1 55 55 LYS HG2 H 1 1.500 0.008 . 2 . . . . . . . . . 5472 1 588 . 1 1 55 55 LYS HG3 H 1 1.534 0.009 . 2 . . . . . . . . . 5472 1 589 . 1 1 55 55 LYS H H 1 8.020 0.005 . 1 . . . . . . . . . 5472 1 590 . 1 1 55 55 LYS N N 15 114.683 0.037 . 1 . . . . . . . . . 5472 1 591 . 1 1 56 56 CYS CA C 13 55.063 0.098 . 1 . . . . . . . . . 5472 1 592 . 1 1 56 56 CYS CB C 13 37.715 0.021 . 1 . . . . . . . . . 5472 1 593 . 1 1 56 56 CYS HA H 1 4.459 0.010 . 1 . . . . . . . . . 5472 1 594 . 1 1 56 56 CYS HB2 H 1 2.544 0.007 . 2 . . . . . . . . . 5472 1 595 . 1 1 56 56 CYS HB3 H 1 3.238 0.011 . 2 . . . . . . . . . 5472 1 596 . 1 1 56 56 CYS H H 1 8.358 0.017 . 1 . . . . . . . . . 5472 1 597 . 1 1 56 56 CYS N N 15 124.268 0.028 . 1 . . . . . . . . . 5472 1 stop_ save_