data_5617 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5617 _Entry.Title ; 1H chemical shift assignments for the aticarcinogenic Bowman Birk inhibitor isolated from snail medic seeds (Medicago Scutellata) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-12-05 _Entry.Accession_date 2002-12-09 _Entry.Last_release_date 2002-12-09 _Entry.Original_release_date 2002-12-09 _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 Maddalena Catalano . . . . 5617 2 Laura Ragona . . . . 5617 3 Henriette Molinari . . . . 5617 4 Aldo Tava . . . . 5617 5 Lucia Zetta . . . . 5617 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5617 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 378 5617 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 . . 2003-04-10 . original BMRB . 5617 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5617 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22515401 _Citation.DOI . _Citation.PubMed_ID 12627949 _Citation.Full_citation . _Citation.Title ; Anticarcinogenic Bowman Birk Inhibitor Isolated from Snail Medic Seeds (Medicago scutellata): Solution Structure and Analysis of Self-association Behavior ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 10 _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 2836 _Citation.Page_last 2846 _Citation.Year 2003 _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. Catalano . . . . 5617 1 2 L. Ragona . . . . 5617 1 3 H. Molinari . . . . 5617 1 4 A. Tava . . . . 5617 1 5 L. Zetta . . . . 5617 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Serine protease inhibitor' 5617 1 'VIb type turn' 5617 1 'three stranded beta-sheet' 5617 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MSTI _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MSTI _Assembly.Entry_ID 5617 _Assembly.ID 1 _Assembly.Name 'Bowman-Birk inhibitor from snail medic seeds (Medicago Scutellata) (MSTI)' _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 5617 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 'Bowman-Birk type protease inhibitor, (MSTI)' 1 $MSTI . . . native . . . . . 5617 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 61 61 SG . . . . . . . . . . . . 5617 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 5617 1 3 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 57 57 SG . . . . . . . . . . . . 5617 1 4 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 5617 1 5 disulfide single . 1 . 1 CYS 31 31 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 5617 1 6 disulfide single . 1 . 1 CYS 35 35 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . . . 5617 1 7 disulfide single . 1 . 1 CYS 40 40 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 5617 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 1MVZ . . . . . . 5617 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Bowman-Birk inhibitor from snail medic seeds (Medicago Scutellata) (MSTI)' system 5617 1 MSTI abbreviation 5617 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'protease inhibitor' 5617 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MSTI _Entity.Sf_category entity _Entity.Sf_framecode MSTI _Entity.Entry_ID 5617 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Bowman Birk inhibitor' _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 ; TKSTTTACCDFCPCTRSIPP QCQCTDVREKCHSACKSCLC TRSFPPQCRCYDITDFCYPS CS ; _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 62 _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 . . PDB 1MVZ . 'Nmr Solution Structure Of A Bowman Birk Inhibitor Isolated From Snail Medic Seeds (Medicago Scutellata)' . . . . . 100.00 62 100.00 100.00 1.48e-25 . . . . 5617 1 . . PDB 2ILN . 'Crystal Structure Of The Bowman-Birk Inhibitor From Snail Medic Seeds In Complex With Bovine Trypsin' . . . . . 100.00 62 100.00 100.00 1.48e-25 . . . . 5617 1 . . GenBank AAQ10729 . 'trypsin inhibitor [Medicago scutellata]' . . . . . 100.00 110 100.00 100.00 1.06e-27 . . . . 5617 1 . . SWISS-PROT P80321 . 'Bowman-Birk type proteinase inhibitor (MSTI)' . . . . . 100.00 62 100.00 100.00 1.48e-25 . . . . 5617 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Bowman Birk inhibitor' common 5617 1 MSTI abbreviation 5617 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 . THR . 5617 1 2 . LYS . 5617 1 3 . SER . 5617 1 4 . THR . 5617 1 5 . THR . 5617 1 6 . THR . 5617 1 7 . ALA . 5617 1 8 . CYS . 5617 1 9 . CYS . 5617 1 10 . ASP . 5617 1 11 . PHE . 5617 1 12 . CYS . 5617 1 13 . PRO . 5617 1 14 . CYS . 5617 1 15 . THR . 5617 1 16 . ARG . 5617 1 17 . SER . 5617 1 18 . ILE . 5617 1 19 . PRO . 5617 1 20 . PRO . 5617 1 21 . GLN . 5617 1 22 . CYS . 5617 1 23 . GLN . 5617 1 24 . CYS . 5617 1 25 . THR . 5617 1 26 . ASP . 5617 1 27 . VAL . 5617 1 28 . ARG . 5617 1 29 . GLU . 5617 1 30 . LYS . 5617 1 31 . CYS . 5617 1 32 . HIS . 5617 1 33 . SER . 5617 1 34 . ALA . 5617 1 35 . CYS . 5617 1 36 . LYS . 5617 1 37 . SER . 5617 1 38 . CYS . 5617 1 39 . LEU . 5617 1 40 . CYS . 5617 1 41 . THR . 5617 1 42 . ARG . 5617 1 43 . SER . 5617 1 44 . PHE . 5617 1 45 . PRO . 5617 1 46 . PRO . 5617 1 47 . GLN . 5617 1 48 . CYS . 5617 1 49 . ARG . 5617 1 50 . CYS . 5617 1 51 . TYR . 5617 1 52 . ASP . 5617 1 53 . ILE . 5617 1 54 . THR . 5617 1 55 . ASP . 5617 1 56 . PHE . 5617 1 57 . CYS . 5617 1 58 . TYR . 5617 1 59 . PRO . 5617 1 60 . SER . 5617 1 61 . CYS . 5617 1 62 . SER . 5617 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 . THR 1 1 5617 1 . LYS 2 2 5617 1 . SER 3 3 5617 1 . THR 4 4 5617 1 . THR 5 5 5617 1 . THR 6 6 5617 1 . ALA 7 7 5617 1 . CYS 8 8 5617 1 . CYS 9 9 5617 1 . ASP 10 10 5617 1 . PHE 11 11 5617 1 . CYS 12 12 5617 1 . PRO 13 13 5617 1 . CYS 14 14 5617 1 . THR 15 15 5617 1 . ARG 16 16 5617 1 . SER 17 17 5617 1 . ILE 18 18 5617 1 . PRO 19 19 5617 1 . PRO 20 20 5617 1 . GLN 21 21 5617 1 . CYS 22 22 5617 1 . GLN 23 23 5617 1 . CYS 24 24 5617 1 . THR 25 25 5617 1 . ASP 26 26 5617 1 . VAL 27 27 5617 1 . ARG 28 28 5617 1 . GLU 29 29 5617 1 . LYS 30 30 5617 1 . CYS 31 31 5617 1 . HIS 32 32 5617 1 . SER 33 33 5617 1 . ALA 34 34 5617 1 . CYS 35 35 5617 1 . LYS 36 36 5617 1 . SER 37 37 5617 1 . CYS 38 38 5617 1 . LEU 39 39 5617 1 . CYS 40 40 5617 1 . THR 41 41 5617 1 . ARG 42 42 5617 1 . SER 43 43 5617 1 . PHE 44 44 5617 1 . PRO 45 45 5617 1 . PRO 46 46 5617 1 . GLN 47 47 5617 1 . CYS 48 48 5617 1 . ARG 49 49 5617 1 . CYS 50 50 5617 1 . TYR 51 51 5617 1 . ASP 52 52 5617 1 . ILE 53 53 5617 1 . THR 54 54 5617 1 . ASP 55 55 5617 1 . PHE 56 56 5617 1 . CYS 57 57 5617 1 . TYR 58 58 5617 1 . PRO 59 59 5617 1 . SER 60 60 5617 1 . CYS 61 61 5617 1 . SER 62 62 5617 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 5617 _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 $MSTI . 36901 . . 'Medicago scutellata' 'Medicago scutellata' . . Eukaryota Viridiplantae Medicago scutellata . . . . . . . . . . . . . 5617 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 5617 _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 $MSTI . 'purified from the natural source' . . . . . . . . . . . . . . . . 5617 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5617 _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 'Bowman Birk inhibitor' . . . 1 $MSTI . . 1 . . mM . . . . 5617 1 2 'phosphate buffer' . . . . . . . 20 . . mM . . . . 5617 1 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 5617 _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' 20 . mM 5617 1 pH 5.6 0.2 n/a 5617 1 pressure 1 . atm 5617 1 temperature 300 1 K 5617 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5617 _Software.ID 1 _Software.Type . _Software.Name XWINNMR _Software.Version 2.6 _Software.DOI . _Software.Details BRUKER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5617 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5617 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version 1.3.13 _Software.DOI . _Software.Details Bartels loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5617 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5617 _Software.ID 3 _Software.Type . _Software.Name DYANA _Software.Version 1.5 _Software.DOI . _Software.Details Guntert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5617 3 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 5617 _Software.ID 4 _Software.Type . _Software.Name DISCOVER _Software.Version 98 _Software.DOI . _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5617 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5617 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 5617 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 800 . . . 5617 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 5617 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5617 1 2 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5617 1 3 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5617 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 5617 _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 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 internal cylindrical parallel . . 5617 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 5617 _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 '2D TOCSY' 1 $sample_1 . 5617 1 2 '2D NOESY' 1 $sample_1 . 5617 1 3 DQF-COSY 1 $sample_1 . 5617 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 THR HA H 1 4.15 0.0000 . 1 . . . . . . . . . 5617 1 2 . 1 1 1 1 THR HB H 1 3.88 0.0000 . 1 . . . . . . . . . 5617 1 3 . 1 1 1 1 THR HG21 H 1 1.32 0.0000 . 1 . . . . . . . . . 5617 1 4 . 1 1 1 1 THR HG22 H 1 1.32 0.0000 . 1 . . . . . . . . . 5617 1 5 . 1 1 1 1 THR HG23 H 1 1.32 0.0000 . 1 . . . . . . . . . 5617 1 6 . 1 1 3 3 SER H H 1 8.58 0.0000 . 1 . . . . . . . . . 5617 1 7 . 1 1 3 3 SER HA H 1 4.56 0.0000 . 1 . . . . . . . . . 5617 1 8 . 1 1 3 3 SER HB2 H 1 3.92 0.0000 . 2 . . . . . . . . . 5617 1 9 . 1 1 3 3 SER HB3 H 1 3.88 0.0000 . 2 . . . . . . . . . 5617 1 10 . 1 1 4 4 THR H H 1 8.38 0.0000 . 1 . . . . . . . . . 5617 1 11 . 1 1 4 4 THR HA H 1 4.46 0.0000 . 1 . . . . . . . . . 5617 1 12 . 1 1 4 4 THR HB H 1 4.32 0.0000 . 1 . . . . . . . . . 5617 1 13 . 1 1 4 4 THR HG21 H 1 1.24 0.0000 . 1 . . . . . . . . . 5617 1 14 . 1 1 4 4 THR HG22 H 1 1.24 0.0000 . 1 . . . . . . . . . 5617 1 15 . 1 1 4 4 THR HG23 H 1 1.24 0.0000 . 1 . . . . . . . . . 5617 1 16 . 1 1 5 5 THR H H 1 8.23 0.0000 . 1 . . . . . . . . . 5617 1 17 . 1 1 5 5 THR HA H 1 4.50 0.0000 . 1 . . . . . . . . . 5617 1 18 . 1 1 5 5 THR HB H 1 4.30 0.0000 . 1 . . . . . . . . . 5617 1 19 . 1 1 5 5 THR HG21 H 1 1.21 0.0000 . 1 . . . . . . . . . 5617 1 20 . 1 1 5 5 THR HG22 H 1 1.21 0.0000 . 1 . . . . . . . . . 5617 1 21 . 1 1 5 5 THR HG23 H 1 1.21 0.0000 . 1 . . . . . . . . . 5617 1 22 . 1 1 6 6 THR H H 1 8.07 0.0000 . 1 . . . . . . . . . 5617 1 23 . 1 1 6 6 THR HA H 1 4.29 0.0000 . 1 . . . . . . . . . 5617 1 24 . 1 1 6 6 THR HB H 1 4.25 0.0000 . 1 . . . . . . . . . 5617 1 25 . 1 1 6 6 THR HG21 H 1 1.21 0.0000 . 1 . . . . . . . . . 5617 1 26 . 1 1 6 6 THR HG22 H 1 1.21 0.0000 . 1 . . . . . . . . . 5617 1 27 . 1 1 6 6 THR HG23 H 1 1.21 0.0000 . 1 . . . . . . . . . 5617 1 28 . 1 1 7 7 ALA H H 1 8.04 0.0000 . 1 . . . . . . . . . 5617 1 29 . 1 1 7 7 ALA HA H 1 4.01 0.0000 . 1 . . . . . . . . . 5617 1 30 . 1 1 7 7 ALA HB1 H 1 0.50 0.0000 . 1 . . . . . . . . . 5617 1 31 . 1 1 7 7 ALA HB2 H 1 0.50 0.0000 . 1 . . . . . . . . . 5617 1 32 . 1 1 7 7 ALA HB3 H 1 0.50 0.0000 . 1 . . . . . . . . . 5617 1 33 . 1 1 8 8 CYS H H 1 7.23 0.0000 . 1 . . . . . . . . . 5617 1 34 . 1 1 8 8 CYS HA H 1 5.12 0.0000 . 1 . . . . . . . . . 5617 1 35 . 1 1 8 8 CYS HB2 H 1 2.98 0.0000 . 2 . . . . . . . . . 5617 1 36 . 1 1 8 8 CYS HB3 H 1 2.93 0.0000 . 2 . . . . . . . . . 5617 1 37 . 1 1 9 9 CYS H H 1 9.20 0.0000 . 1 . . . . . . . . . 5617 1 38 . 1 1 9 9 CYS HA H 1 4.67 0.0000 . 1 . . . . . . . . . 5617 1 39 . 1 1 9 9 CYS HB2 H 1 3.09 0.0000 . 2 . . . . . . . . . 5617 1 40 . 1 1 9 9 CYS HB3 H 1 2.85 0.0000 . 2 . . . . . . . . . 5617 1 41 . 1 1 10 10 ASP H H 1 11.53 0.0000 . 1 . . . . . . . . . 5617 1 42 . 1 1 10 10 ASP HA H 1 4.93 0.0000 . 1 . . . . . . . . . 5617 1 43 . 1 1 10 10 ASP HB2 H 1 2.60 0.0000 . 2 . . . . . . . . . 5617 1 44 . 1 1 10 10 ASP HB3 H 1 2.21 0.0000 . 2 . . . . . . . . . 5617 1 45 . 1 1 11 11 PHE H H 1 9.31 0.0000 . 1 . . . . . . . . . 5617 1 46 . 1 1 11 11 PHE HA H 1 4.67 0.0000 . 1 . . . . . . . . . 5617 1 47 . 1 1 11 11 PHE HB2 H 1 3.07 0.0000 . 2 . . . . . . . . . 5617 1 48 . 1 1 11 11 PHE HB3 H 1 3.00 0.0000 . 2 . . . . . . . . . 5617 1 49 . 1 1 11 11 PHE HD1 H 1 7.37 0.0000 . 1 . . . . . . . . . 5617 1 50 . 1 1 11 11 PHE HD2 H 1 7.37 0.0000 . 1 . . . . . . . . . 5617 1 51 . 1 1 11 11 PHE HE1 H 1 7.35 0.0000 . 1 . . . . . . . . . 5617 1 52 . 1 1 11 11 PHE HE2 H 1 7.35 0.0000 . 1 . . . . . . . . . 5617 1 53 . 1 1 12 12 CYS H H 1 8.56 0.0000 . 1 . . . . . . . . . 5617 1 54 . 1 1 12 12 CYS HA H 1 6.01 0.0000 . 1 . . . . . . . . . 5617 1 55 . 1 1 12 12 CYS HB2 H 1 3.44 0.0000 . 2 . . . . . . . . . 5617 1 56 . 1 1 12 12 CYS HB3 H 1 3.11 0.0000 . 2 . . . . . . . . . 5617 1 57 . 1 1 13 13 PRO HA H 1 4.37 0.0000 . 1 . . . . . . . . . 5617 1 58 . 1 1 13 13 PRO HB2 H 1 2.16 0.0000 . 1 . . . . . . . . . 5617 1 59 . 1 1 13 13 PRO HB3 H 1 2.16 0.0000 . 1 . . . . . . . . . 5617 1 60 . 1 1 13 13 PRO HG2 H 1 1.93 0.0000 . 1 . . . . . . . . . 5617 1 61 . 1 1 13 13 PRO HG3 H 1 1.93 0.0000 . 1 . . . . . . . . . 5617 1 62 . 1 1 13 13 PRO HD2 H 1 3.22 0.0000 . 1 . . . . . . . . . 5617 1 63 . 1 1 13 13 PRO HD3 H 1 3.22 0.0000 . 1 . . . . . . . . . 5617 1 64 . 1 1 14 14 CYS H H 1 8.27 0.0000 . 1 . . . . . . . . . 5617 1 65 . 1 1 14 14 CYS HA H 1 5.72 0.0000 . 1 . . . . . . . . . 5617 1 66 . 1 1 14 14 CYS HB2 H 1 2.97 0.0000 . 2 . . . . . . . . . 5617 1 67 . 1 1 14 14 CYS HB3 H 1 2.86 0.0000 . 2 . . . . . . . . . 5617 1 68 . 1 1 15 15 THR H H 1 8.78 0.0000 . 1 . . . . . . . . . 5617 1 69 . 1 1 15 15 THR HA H 1 4.42 0.0000 . 1 . . . . . . . . . 5617 1 70 . 1 1 15 15 THR HB H 1 4.56 0.0000 . 1 . . . . . . . . . 5617 1 71 . 1 1 15 15 THR HG21 H 1 1.40 0.0000 . 1 . . . . . . . . . 5617 1 72 . 1 1 15 15 THR HG22 H 1 1.40 0.0000 . 1 . . . . . . . . . 5617 1 73 . 1 1 15 15 THR HG23 H 1 1.40 0.0000 . 1 . . . . . . . . . 5617 1 74 . 1 1 16 16 ARG H H 1 8.61 0.0000 . 1 . . . . . . . . . 5617 1 75 . 1 1 16 16 ARG HA H 1 4.51 0.0000 . 1 . . . . . . . . . 5617 1 76 . 1 1 16 16 ARG HB2 H 1 2.09 0.0000 . 2 . . . . . . . . . 5617 1 77 . 1 1 16 16 ARG HB3 H 1 2.07 0.0000 . 2 . . . . . . . . . 5617 1 78 . 1 1 16 16 ARG HG2 H 1 1.73 0.0000 . 2 . . . . . . . . . 5617 1 79 . 1 1 16 16 ARG HG3 H 1 1.66 0.0000 . 2 . . . . . . . . . 5617 1 80 . 1 1 16 16 ARG HD2 H 1 3.23 0.0000 . 1 . . . . . . . . . 5617 1 81 . 1 1 16 16 ARG HD3 H 1 3.23 0.0000 . 1 . . . . . . . . . 5617 1 82 . 1 1 17 17 SER H H 1 7.30 0.0000 . 1 . . . . . . . . . 5617 1 83 . 1 1 17 17 SER HA H 1 4.39 0.0000 . 1 . . . . . . . . . 5617 1 84 . 1 1 17 17 SER HB2 H 1 3.89 0.0000 . 2 . . . . . . . . . 5617 1 85 . 1 1 17 17 SER HB3 H 1 3.76 0.0000 . 2 . . . . . . . . . 5617 1 86 . 1 1 18 18 ILE H H 1 8.26 0.0000 . 1 . . . . . . . . . 5617 1 87 . 1 1 18 18 ILE HA H 1 4.28 0.0000 . 1 . . . . . . . . . 5617 1 88 . 1 1 18 18 ILE HB H 1 1.79 0.0000 . 1 . . . . . . . . . 5617 1 89 . 1 1 18 18 ILE HG21 H 1 1.06 0.0000 . 1 . . . . . . . . . 5617 1 90 . 1 1 18 18 ILE HG22 H 1 1.06 0.0000 . 1 . . . . . . . . . 5617 1 91 . 1 1 18 18 ILE HG23 H 1 1.06 0.0000 . 1 . . . . . . . . . 5617 1 92 . 1 1 18 18 ILE HG12 H 1 1.46 0.0000 . 2 . . . . . . . . . 5617 1 93 . 1 1 18 18 ILE HG13 H 1 1.19 0.0000 . 2 . . . . . . . . . 5617 1 94 . 1 1 18 18 ILE HD11 H 1 0.86 0.0000 . 1 . . . . . . . . . 5617 1 95 . 1 1 18 18 ILE HD12 H 1 0.86 0.0000 . 1 . . . . . . . . . 5617 1 96 . 1 1 18 18 ILE HD13 H 1 0.86 0.0000 . 1 . . . . . . . . . 5617 1 97 . 1 1 19 19 PRO HA H 1 5.11 0.0000 . 1 . . . . . . . . . 5617 1 98 . 1 1 19 19 PRO HB2 H 1 2.60 0.0000 . 2 . . . . . . . . . 5617 1 99 . 1 1 19 19 PRO HB3 H 1 2.08 0.0000 . 2 . . . . . . . . . 5617 1 100 . 1 1 19 19 PRO HG2 H 1 2.00 0.0000 . 2 . . . . . . . . . 5617 1 101 . 1 1 19 19 PRO HG3 H 1 1.92 0.0000 . 2 . . . . . . . . . 5617 1 102 . 1 1 19 19 PRO HD2 H 1 3.59 0.0000 . 1 . . . . . . . . . 5617 1 103 . 1 1 19 19 PRO HD3 H 1 3.59 0.0000 . 1 . . . . . . . . . 5617 1 104 . 1 1 20 20 PRO HA H 1 4.17 0.0000 . 1 . . . . . . . . . 5617 1 105 . 1 1 20 20 PRO HB2 H 1 2.37 0.0000 . 2 . . . . . . . . . 5617 1 106 . 1 1 20 20 PRO HB3 H 1 2.09 0.0000 . 2 . . . . . . . . . 5617 1 107 . 1 1 20 20 PRO HG2 H 1 1.88 0.0000 . 1 . . . . . . . . . 5617 1 108 . 1 1 20 20 PRO HG3 H 1 1.88 0.0000 . 1 . . . . . . . . . 5617 1 109 . 1 1 20 20 PRO HD2 H 1 3.81 0.0000 . 2 . . . . . . . . . 5617 1 110 . 1 1 20 20 PRO HD3 H 1 3.79 0.0000 . 2 . . . . . . . . . 5617 1 111 . 1 1 21 21 GLN H H 1 7.50 0.0000 . 1 . . . . . . . . . 5617 1 112 . 1 1 21 21 GLN HA H 1 4.59 0.0000 . 1 . . . . . . . . . 5617 1 113 . 1 1 21 21 GLN HB2 H 1 2.26 0.0000 . 2 . . . . . . . . . 5617 1 114 . 1 1 21 21 GLN HB3 H 1 2.16 0.0000 . 2 . . . . . . . . . 5617 1 115 . 1 1 21 21 GLN HG2 H 1 1.80 0.0000 . 1 . . . . . . . . . 5617 1 116 . 1 1 21 21 GLN HG3 H 1 1.80 0.0000 . 1 . . . . . . . . . 5617 1 117 . 1 1 21 21 GLN HE21 H 1 7.52 0.0000 . 2 . . . . . . . . . 5617 1 118 . 1 1 21 21 GLN HE22 H 1 6.83 0.0000 . 2 . . . . . . . . . 5617 1 119 . 1 1 22 22 CYS H H 1 9.55 0.0000 . 1 . . . . . . . . . 5617 1 120 . 1 1 22 22 CYS HA H 1 5.55 0.0000 . 1 . . . . . . . . . 5617 1 121 . 1 1 22 22 CYS HB2 H 1 2.60 0.0000 . 2 . . . . . . . . . 5617 1 122 . 1 1 22 22 CYS HB3 H 1 2.44 0.0000 . 2 . . . . . . . . . 5617 1 123 . 1 1 23 23 GLN H H 1 7.74 0.0000 . 1 . . . . . . . . . 5617 1 124 . 1 1 23 23 GLN HA H 1 4.77 0.0000 . 1 . . . . . . . . . 5617 1 125 . 1 1 23 23 GLN HB2 H 1 2.34 0.0000 . 2 . . . . . . . . . 5617 1 126 . 1 1 23 23 GLN HB3 H 1 2.13 0.0000 . 2 . . . . . . . . . 5617 1 127 . 1 1 23 23 GLN HG2 H 1 2.00 0.0000 . 2 . . . . . . . . . 5617 1 128 . 1 1 23 23 GLN HG3 H 1 1.79 0.0000 . 2 . . . . . . . . . 5617 1 129 . 1 1 23 23 GLN HE21 H 1 7.24 0.0000 . 2 . . . . . . . . . 5617 1 130 . 1 1 23 23 GLN HE22 H 1 6.84 0.0000 . 2 . . . . . . . . . 5617 1 131 . 1 1 24 24 CYS H H 1 9.29 0.0000 . 1 . . . . . . . . . 5617 1 132 . 1 1 24 24 CYS HA H 1 5.44 0.0000 . 1 . . . . . . . . . 5617 1 133 . 1 1 24 24 CYS HB2 H 1 3.24 0.0000 . 2 . . . . . . . . . 5617 1 134 . 1 1 24 24 CYS HB3 H 1 3.19 0.0000 . 2 . . . . . . . . . 5617 1 135 . 1 1 25 25 THR H H 1 9.18 0.0000 . 1 . . . . . . . . . 5617 1 136 . 1 1 25 25 THR HA H 1 4.34 0.0000 . 1 . . . . . . . . . 5617 1 137 . 1 1 25 25 THR HB H 1 4.49 0.0000 . 1 . . . . . . . . . 5617 1 138 . 1 1 25 25 THR HG21 H 1 1.05 0.0000 . 1 . . . . . . . . . 5617 1 139 . 1 1 25 25 THR HG22 H 1 1.05 0.0000 . 1 . . . . . . . . . 5617 1 140 . 1 1 25 25 THR HG23 H 1 1.05 0.0000 . 1 . . . . . . . . . 5617 1 141 . 1 1 26 26 ASP H H 1 7.66 0.0000 . 1 . . . . . . . . . 5617 1 142 . 1 1 26 26 ASP HA H 1 4.42 0.0000 . 1 . . . . . . . . . 5617 1 143 . 1 1 26 26 ASP HB2 H 1 2.77 0.0000 . 2 . . . . . . . . . 5617 1 144 . 1 1 26 26 ASP HB3 H 1 2.63 0.0000 . 2 . . . . . . . . . 5617 1 145 . 1 1 27 27 VAL H H 1 8.61 0.0000 . 1 . . . . . . . . . 5617 1 146 . 1 1 27 27 VAL HA H 1 4.82 0.0000 . 1 . . . . . . . . . 5617 1 147 . 1 1 27 27 VAL HB H 1 1.96 0.0000 . 1 . . . . . . . . . 5617 1 148 . 1 1 27 27 VAL HG11 H 1 0.99 0.0000 . 2 . . . . . . . . . 5617 1 149 . 1 1 27 27 VAL HG12 H 1 0.99 0.0000 . 2 . . . . . . . . . 5617 1 150 . 1 1 27 27 VAL HG13 H 1 0.99 0.0000 . 2 . . . . . . . . . 5617 1 151 . 1 1 27 27 VAL HG21 H 1 0.86 0.0000 . 2 . . . . . . . . . 5617 1 152 . 1 1 27 27 VAL HG22 H 1 0.86 0.0000 . 2 . . . . . . . . . 5617 1 153 . 1 1 27 27 VAL HG23 H 1 0.86 0.0000 . 2 . . . . . . . . . 5617 1 154 . 1 1 28 28 ARG H H 1 8.50 0.0000 . 1 . . . . . . . . . 5617 1 155 . 1 1 28 28 ARG HA H 1 4.95 0.0000 . 1 . . . . . . . . . 5617 1 156 . 1 1 28 28 ARG HB2 H 1 2.17 0.0000 . 2 . . . . . . . . . 5617 1 157 . 1 1 28 28 ARG HB3 H 1 2.00 0.0000 . 2 . . . . . . . . . 5617 1 158 . 1 1 28 28 ARG HG2 H 1 1.71 0.0000 . 2 . . . . . . . . . 5617 1 159 . 1 1 28 28 ARG HG3 H 1 1.62 0.0000 . 2 . . . . . . . . . 5617 1 160 . 1 1 28 28 ARG HD2 H 1 3.37 0.0000 . 2 . . . . . . . . . 5617 1 161 . 1 1 28 28 ARG HD3 H 1 3.32 0.0000 . 2 . . . . . . . . . 5617 1 162 . 1 1 28 28 ARG HH11 H 1 7.28 0.0000 . 1 . . . . . . . . . 5617 1 163 . 1 1 28 28 ARG HH12 H 1 7.28 0.0000 . 1 . . . . . . . . . 5617 1 164 . 1 1 28 28 ARG HH21 H 1 7.34 0.0000 . 1 . . . . . . . . . 5617 1 165 . 1 1 28 28 ARG HH22 H 1 7.34 0.0000 . 1 . . . . . . . . . 5617 1 166 . 1 1 29 29 GLU H H 1 9.09 0.0000 . 1 . . . . . . . . . 5617 1 167 . 1 1 29 29 GLU HA H 1 4.42 0.0000 . 1 . . . . . . . . . 5617 1 168 . 1 1 29 29 GLU HB2 H 1 2.10 0.0000 . 2 . . . . . . . . . 5617 1 169 . 1 1 29 29 GLU HB3 H 1 2.00 0.0000 . 2 . . . . . . . . . 5617 1 170 . 1 1 29 29 GLU HG2 H 1 2.37 0.0000 . 2 . . . . . . . . . 5617 1 171 . 1 1 29 29 GLU HG3 H 1 2.29 0.0000 . 2 . . . . . . . . . 5617 1 172 . 1 1 30 30 LYS H H 1 7.28 0.0000 . 1 . . . . . . . . . 5617 1 173 . 1 1 30 30 LYS HA H 1 4.57 0.0000 . 1 . . . . . . . . . 5617 1 174 . 1 1 30 30 LYS HB2 H 1 1.90 0.0000 . 2 . . . . . . . . . 5617 1 175 . 1 1 30 30 LYS HB3 H 1 1.75 0.0000 . 2 . . . . . . . . . 5617 1 176 . 1 1 30 30 LYS HG2 H 1 1.30 0.0000 . 2 . . . . . . . . . 5617 1 177 . 1 1 30 30 LYS HG3 H 1 1.17 0.0000 . 2 . . . . . . . . . 5617 1 178 . 1 1 30 30 LYS HD2 H 1 1.66 0.0000 . 1 . . . . . . . . . 5617 1 179 . 1 1 30 30 LYS HD3 H 1 1.66 0.0000 . 1 . . . . . . . . . 5617 1 180 . 1 1 30 30 LYS HE2 H 1 2.98 0.0000 . 1 . . . . . . . . . 5617 1 181 . 1 1 30 30 LYS HE3 H 1 2.98 0.0000 . 1 . . . . . . . . . 5617 1 182 . 1 1 31 31 CYS H H 1 8.69 0.0000 . 1 . . . . . . . . . 5617 1 183 . 1 1 31 31 CYS HA H 1 4.64 0.0000 . 1 . . . . . . . . . 5617 1 184 . 1 1 31 31 CYS HB2 H 1 3.34 0.0000 . 2 . . . . . . . . . 5617 1 185 . 1 1 31 31 CYS HB3 H 1 2.84 0.0000 . 2 . . . . . . . . . 5617 1 186 . 1 1 32 32 HIS H H 1 8.29 0.0000 . 1 . . . . . . . . . 5617 1 187 . 1 1 32 32 HIS HA H 1 4.57 0.0000 . 1 . . . . . . . . . 5617 1 188 . 1 1 32 32 HIS HB2 H 1 3.43 0.0000 . 2 . . . . . . . . . 5617 1 189 . 1 1 32 32 HIS HB3 H 1 3.31 0.0000 . 2 . . . . . . . . . 5617 1 190 . 1 1 32 32 HIS HD2 H 1 7.19 0.0000 . 1 . . . . . . . . . 5617 1 191 . 1 1 32 32 HIS HE1 H 1 7.45 0.0000 . 1 . . . . . . . . . 5617 1 192 . 1 1 33 33 SER H H 1 8.49 0.0000 . 1 . . . . . . . . . 5617 1 193 . 1 1 33 33 SER HA H 1 4.12 0.0000 . 1 . . . . . . . . . 5617 1 194 . 1 1 33 33 SER HB2 H 1 4.01 0.0000 . 2 . . . . . . . . . 5617 1 195 . 1 1 33 33 SER HB3 H 1 3.91 0.0000 . 2 . . . . . . . . . 5617 1 196 . 1 1 34 34 ALA H H 1 9.00 0.0000 . 1 . . . . . . . . . 5617 1 197 . 1 1 34 34 ALA HA H 1 4.68 0.0000 . 1 . . . . . . . . . 5617 1 198 . 1 1 34 34 ALA HB1 H 1 1.45 0.0000 . 1 . . . . . . . . . 5617 1 199 . 1 1 34 34 ALA HB2 H 1 1.45 0.0000 . 1 . . . . . . . . . 5617 1 200 . 1 1 34 34 ALA HB3 H 1 1.45 0.0000 . 1 . . . . . . . . . 5617 1 201 . 1 1 35 35 CYS H H 1 7.29 0.0000 . 1 . . . . . . . . . 5617 1 202 . 1 1 35 35 CYS HA H 1 4.37 0.0000 . 1 . . . . . . . . . 5617 1 203 . 1 1 35 35 CYS HB2 H 1 3.04 0.0000 . 1 . . . . . . . . . 5617 1 204 . 1 1 35 35 CYS HB3 H 1 3.04 0.0000 . 1 . . . . . . . . . 5617 1 205 . 1 1 36 36 LYS H H 1 11.54 0.0000 . 1 . . . . . . . . . 5617 1 206 . 1 1 36 36 LYS HA H 1 4.40 0.0000 . 1 . . . . . . . . . 5617 1 207 . 1 1 36 36 LYS HB2 H 1 2.07 0.0000 . 2 . . . . . . . . . 5617 1 208 . 1 1 36 36 LYS HB3 H 1 1.92 0.0000 . 2 . . . . . . . . . 5617 1 209 . 1 1 36 36 LYS HG2 H 1 1.63 0.0000 . 2 . . . . . . . . . 5617 1 210 . 1 1 36 36 LYS HG3 H 1 1.50 0.0000 . 2 . . . . . . . . . 5617 1 211 . 1 1 36 36 LYS HD2 H 1 1.74 0.0000 . 1 . . . . . . . . . 5617 1 212 . 1 1 36 36 LYS HD3 H 1 1.74 0.0000 . 1 . . . . . . . . . 5617 1 213 . 1 1 36 36 LYS HE2 H 1 3.07 0.0000 . 1 . . . . . . . . . 5617 1 214 . 1 1 36 36 LYS HE3 H 1 3.07 0.0000 . 1 . . . . . . . . . 5617 1 215 . 1 1 37 37 SER H H 1 9.39 0.0000 . 1 . . . . . . . . . 5617 1 216 . 1 1 37 37 SER HA H 1 4.62 0.0000 . 1 . . . . . . . . . 5617 1 217 . 1 1 37 37 SER HB2 H 1 3.91 0.0000 . 2 . . . . . . . . . 5617 1 218 . 1 1 37 37 SER HB3 H 1 3.71 0.0000 . 2 . . . . . . . . . 5617 1 219 . 1 1 38 38 CYS H H 1 8.69 0.0000 . 1 . . . . . . . . . 5617 1 220 . 1 1 38 38 CYS HA H 1 5.33 0.0000 . 1 . . . . . . . . . 5617 1 221 . 1 1 38 38 CYS HB2 H 1 3.13 0.0000 . 2 . . . . . . . . . 5617 1 222 . 1 1 38 38 CYS HB3 H 1 2.68 0.0000 . 2 . . . . . . . . . 5617 1 223 . 1 1 39 39 LEU H H 1 8.91 0.0000 . 1 . . . . . . . . . 5617 1 224 . 1 1 39 39 LEU HA H 1 4.92 0.0000 . 1 . . . . . . . . . 5617 1 225 . 1 1 39 39 LEU HB2 H 1 1.78 0.0000 . 2 . . . . . . . . . 5617 1 226 . 1 1 39 39 LEU HB3 H 1 1.73 0.0000 . 2 . . . . . . . . . 5617 1 227 . 1 1 39 39 LEU HG H 1 1.53 0.0000 . 1 . . . . . . . . . 5617 1 228 . 1 1 39 39 LEU HD11 H 1 0.79 0.0000 . 2 . . . . . . . . . 5617 1 229 . 1 1 39 39 LEU HD12 H 1 0.79 0.0000 . 2 . . . . . . . . . 5617 1 230 . 1 1 39 39 LEU HD13 H 1 0.79 0.0000 . 2 . . . . . . . . . 5617 1 231 . 1 1 39 39 LEU HD21 H 1 0.66 0.0000 . 2 . . . . . . . . . 5617 1 232 . 1 1 39 39 LEU HD22 H 1 0.66 0.0000 . 2 . . . . . . . . . 5617 1 233 . 1 1 39 39 LEU HD23 H 1 0.66 0.0000 . 2 . . . . . . . . . 5617 1 234 . 1 1 40 40 CYS H H 1 8.97 0.0000 . 1 . . . . . . . . . 5617 1 235 . 1 1 40 40 CYS HA H 1 5.87 0.0000 . 1 . . . . . . . . . 5617 1 236 . 1 1 40 40 CYS HB2 H 1 3.08 0.0000 . 2 . . . . . . . . . 5617 1 237 . 1 1 40 40 CYS HB3 H 1 2.90 0.0000 . 2 . . . . . . . . . 5617 1 238 . 1 1 41 41 THR H H 1 8.70 0.0000 . 1 . . . . . . . . . 5617 1 239 . 1 1 41 41 THR HA H 1 4.41 0.0000 . 1 . . . . . . . . . 5617 1 240 . 1 1 41 41 THR HB H 1 4.52 0.0000 . 1 . . . . . . . . . 5617 1 241 . 1 1 41 41 THR HG21 H 1 1.40 0.0000 . 1 . . . . . . . . . 5617 1 242 . 1 1 41 41 THR HG22 H 1 1.40 0.0000 . 1 . . . . . . . . . 5617 1 243 . 1 1 41 41 THR HG23 H 1 1.40 0.0000 . 1 . . . . . . . . . 5617 1 244 . 1 1 42 42 ARG H H 1 8.60 0.0000 . 1 . . . . . . . . . 5617 1 245 . 1 1 42 42 ARG HA H 1 4.45 0.0000 . 1 . . . . . . . . . 5617 1 246 . 1 1 42 42 ARG HB2 H 1 2.08 0.0000 . 2 . . . . . . . . . 5617 1 247 . 1 1 42 42 ARG HB3 H 1 2.04 0.0000 . 2 . . . . . . . . . 5617 1 248 . 1 1 42 42 ARG HG2 H 1 1.71 0.0000 . 2 . . . . . . . . . 5617 1 249 . 1 1 42 42 ARG HG3 H 1 1.63 0.0000 . 2 . . . . . . . . . 5617 1 250 . 1 1 42 42 ARG HD2 H 1 3.23 0.0000 . 1 . . . . . . . . . 5617 1 251 . 1 1 42 42 ARG HD3 H 1 3.23 0.0000 . 1 . . . . . . . . . 5617 1 252 . 1 1 43 43 SER H H 1 7.29 0.0000 . 1 . . . . . . . . . 5617 1 253 . 1 1 43 43 SER HA H 1 4.38 0.0000 . 1 . . . . . . . . . 5617 1 254 . 1 1 43 43 SER HB2 H 1 3.88 0.0000 . 2 . . . . . . . . . 5617 1 255 . 1 1 43 43 SER HB3 H 1 3.75 0.0000 . 2 . . . . . . . . . 5617 1 256 . 1 1 44 44 PHE H H 1 8.47 0.0000 . 1 . . . . . . . . . 5617 1 257 . 1 1 44 44 PHE HA H 1 4.69 0.0000 . 1 . . . . . . . . . 5617 1 258 . 1 1 44 44 PHE HB2 H 1 3.04 0.0000 . 2 . . . . . . . . . 5617 1 259 . 1 1 44 44 PHE HB3 H 1 2.94 0.0000 . 2 . . . . . . . . . 5617 1 260 . 1 1 44 44 PHE HD1 H 1 7.29 0.0000 . 1 . . . . . . . . . 5617 1 261 . 1 1 44 44 PHE HD2 H 1 7.29 0.0000 . 1 . . . . . . . . . 5617 1 262 . 1 1 44 44 PHE HE1 H 1 7.39 0.0000 . 1 . . . . . . . . . 5617 1 263 . 1 1 44 44 PHE HE2 H 1 7.39 0.0000 . 1 . . . . . . . . . 5617 1 264 . 1 1 45 45 PRO HA H 1 4.38 0.0000 . 1 . . . . . . . . . 5617 1 265 . 1 1 45 45 PRO HB2 H 1 2.18 0.0000 . 2 . . . . . . . . . 5617 1 266 . 1 1 45 45 PRO HB3 H 1 1.82 0.0000 . 2 . . . . . . . . . 5617 1 267 . 1 1 45 45 PRO HG2 H 1 1.75 0.0000 . 1 . . . . . . . . . 5617 1 268 . 1 1 45 45 PRO HG3 H 1 1.75 0.0000 . 1 . . . . . . . . . 5617 1 269 . 1 1 45 45 PRO HD2 H 1 3.49 0.0000 . 2 . . . . . . . . . 5617 1 270 . 1 1 45 45 PRO HD3 H 1 3.41 0.0000 . 2 . . . . . . . . . 5617 1 271 . 1 1 46 46 PRO HA H 1 4.16 0.0000 . 1 . . . . . . . . . 5617 1 272 . 1 1 46 46 PRO HB2 H 1 2.36 0.0000 . 2 . . . . . . . . . 5617 1 273 . 1 1 46 46 PRO HB3 H 1 2.27 0.0000 . 2 . . . . . . . . . 5617 1 274 . 1 1 46 46 PRO HG2 H 1 2.12 0.0000 . 2 . . . . . . . . . 5617 1 275 . 1 1 46 46 PRO HG3 H 1 2.01 0.0000 . 2 . . . . . . . . . 5617 1 276 . 1 1 46 46 PRO HD2 H 1 3.71 0.0000 . 2 . . . . . . . . . 5617 1 277 . 1 1 46 46 PRO HD3 H 1 3.59 0.0000 . 2 . . . . . . . . . 5617 1 278 . 1 1 47 47 GLN H H 1 7.47 0.0000 . 1 . . . . . . . . . 5617 1 279 . 1 1 47 47 GLN HA H 1 4.37 0.0000 . 1 . . . . . . . . . 5617 1 280 . 1 1 47 47 GLN HB2 H 1 2.19 0.0000 . 2 . . . . . . . . . 5617 1 281 . 1 1 47 47 GLN HB3 H 1 2.10 0.0000 . 2 . . . . . . . . . 5617 1 282 . 1 1 47 47 GLN HG2 H 1 1.72 0.0000 . 1 . . . . . . . . . 5617 1 283 . 1 1 47 47 GLN HG3 H 1 1.72 0.0000 . 1 . . . . . . . . . 5617 1 284 . 1 1 47 47 GLN HE21 H 1 6.81 0.0000 . 2 . . . . . . . . . 5617 1 285 . 1 1 47 47 GLN HE22 H 1 7.45 0.0000 . 2 . . . . . . . . . 5617 1 286 . 1 1 48 48 CYS H H 1 9.59 0.0000 . 1 . . . . . . . . . 5617 1 287 . 1 1 48 48 CYS HA H 1 5.53 0.0000 . 1 . . . . . . . . . 5617 1 288 . 1 1 48 48 CYS HB2 H 1 2.94 0.0000 . 2 . . . . . . . . . 5617 1 289 . 1 1 48 48 CYS HB3 H 1 2.52 0.0000 . 2 . . . . . . . . . 5617 1 290 . 1 1 49 49 ARG H H 1 8.59 0.0000 . 1 . . . . . . . . . 5617 1 291 . 1 1 49 49 ARG HA H 1 4.70 0.0000 . 1 . . . . . . . . . 5617 1 292 . 1 1 49 49 ARG HB2 H 1 1.72 0.0000 . 2 . . . . . . . . . 5617 1 293 . 1 1 49 49 ARG HB3 H 1 1.39 0.0000 . 2 . . . . . . . . . 5617 1 294 . 1 1 49 49 ARG HG2 H 1 1.14 0.0000 . 1 . . . . . . . . . 5617 1 295 . 1 1 49 49 ARG HG3 H 1 1.14 0.0000 . 1 . . . . . . . . . 5617 1 296 . 1 1 49 49 ARG HD2 H 1 2.85 0.0000 . 2 . . . . . . . . . 5617 1 297 . 1 1 49 49 ARG HD3 H 1 2.63 0.0000 . 2 . . . . . . . . . 5617 1 298 . 1 1 49 49 ARG HH11 H 1 6.83 0.0000 . 1 . . . . . . . . . 5617 1 299 . 1 1 49 49 ARG HH12 H 1 6.83 0.0000 . 1 . . . . . . . . . 5617 1 300 . 1 1 49 49 ARG HH21 H 1 7.25 0.0000 . 1 . . . . . . . . . 5617 1 301 . 1 1 49 49 ARG HH22 H 1 7.25 0.0000 . 1 . . . . . . . . . 5617 1 302 . 1 1 50 50 CYS H H 1 9.86 0.0000 . 1 . . . . . . . . . 5617 1 303 . 1 1 50 50 CYS HA H 1 5.24 0.0000 . 1 . . . . . . . . . 5617 1 304 . 1 1 50 50 CYS HB2 H 1 3.19 0.0000 . 2 . . . . . . . . . 5617 1 305 . 1 1 50 50 CYS HB3 H 1 2.84 0.0000 . 2 . . . . . . . . . 5617 1 306 . 1 1 51 51 TYR H H 1 9.70 0.0000 . 1 . . . . . . . . . 5617 1 307 . 1 1 51 51 TYR HA H 1 4.50 0.0000 . 1 . . . . . . . . . 5617 1 308 . 1 1 51 51 TYR HB2 H 1 3.43 0.0000 . 2 . . . . . . . . . 5617 1 309 . 1 1 51 51 TYR HB3 H 1 2.71 0.0000 . 2 . . . . . . . . . 5617 1 310 . 1 1 51 51 TYR HD1 H 1 7.25 0.0000 . 1 . . . . . . . . . 5617 1 311 . 1 1 51 51 TYR HD2 H 1 7.25 0.0000 . 1 . . . . . . . . . 5617 1 312 . 1 1 51 51 TYR HE1 H 1 6.82 0.0000 . 1 . . . . . . . . . 5617 1 313 . 1 1 51 51 TYR HE2 H 1 6.82 0.0000 . 1 . . . . . . . . . 5617 1 314 . 1 1 52 52 ASP H H 1 7.50 0.0000 . 1 . . . . . . . . . 5617 1 315 . 1 1 52 52 ASP HA H 1 4.42 0.0000 . 1 . . . . . . . . . 5617 1 316 . 1 1 52 52 ASP HB2 H 1 2.73 0.0000 . 1 . . . . . . . . . 5617 1 317 . 1 1 52 52 ASP HB3 H 1 2.73 0.0000 . 1 . . . . . . . . . 5617 1 318 . 1 1 53 53 ILE H H 1 8.60 0.0000 . 1 . . . . . . . . . 5617 1 319 . 1 1 53 53 ILE HA H 1 5.01 0.0000 . 1 . . . . . . . . . 5617 1 320 . 1 1 53 53 ILE HB H 1 1.86 0.0000 . 1 . . . . . . . . . 5617 1 321 . 1 1 53 53 ILE HG21 H 1 0.95 0.0000 . 1 . . . . . . . . . 5617 1 322 . 1 1 53 53 ILE HG22 H 1 0.95 0.0000 . 1 . . . . . . . . . 5617 1 323 . 1 1 53 53 ILE HG23 H 1 0.95 0.0000 . 1 . . . . . . . . . 5617 1 324 . 1 1 53 53 ILE HG12 H 1 1.63 0.0000 . 2 . . . . . . . . . 5617 1 325 . 1 1 53 53 ILE HG13 H 1 1.27 0.0000 . 2 . . . . . . . . . 5617 1 326 . 1 1 53 53 ILE HD11 H 1 0.83 0.0000 . 1 . . . . . . . . . 5617 1 327 . 1 1 53 53 ILE HD12 H 1 0.83 0.0000 . 1 . . . . . . . . . 5617 1 328 . 1 1 53 53 ILE HD13 H 1 0.83 0.0000 . 1 . . . . . . . . . 5617 1 329 . 1 1 54 54 THR H H 1 8.98 0.0000 . 1 . . . . . . . . . 5617 1 330 . 1 1 54 54 THR HA H 1 4.78 0.0000 . 1 . . . . . . . . . 5617 1 331 . 1 1 54 54 THR HB H 1 3.79 0.0000 . 1 . . . . . . . . . 5617 1 332 . 1 1 54 54 THR HG21 H 1 0.97 0.0000 . 1 . . . . . . . . . 5617 1 333 . 1 1 54 54 THR HG22 H 1 0.97 0.0000 . 1 . . . . . . . . . 5617 1 334 . 1 1 54 54 THR HG23 H 1 0.97 0.0000 . 1 . . . . . . . . . 5617 1 335 . 1 1 55 55 ASP H H 1 8.39 0.0000 . 1 . . . . . . . . . 5617 1 336 . 1 1 55 55 ASP HA H 1 4.97 0.0000 . 1 . . . . . . . . . 5617 1 337 . 1 1 55 55 ASP HB2 H 1 3.04 0.0000 . 2 . . . . . . . . . 5617 1 338 . 1 1 55 55 ASP HB3 H 1 2.62 0.0000 . 2 . . . . . . . . . 5617 1 339 . 1 1 56 56 PHE H H 1 6.84 0.0000 . 1 . . . . . . . . . 5617 1 340 . 1 1 56 56 PHE HA H 1 4.70 0.0000 . 1 . . . . . . . . . 5617 1 341 . 1 1 56 56 PHE HB2 H 1 3.00 0.0000 . 2 . . . . . . . . . 5617 1 342 . 1 1 56 56 PHE HB3 H 1 2.87 0.0000 . 2 . . . . . . . . . 5617 1 343 . 1 1 56 56 PHE HD1 H 1 6.97 0.0000 . 1 . . . . . . . . . 5617 1 344 . 1 1 56 56 PHE HD2 H 1 6.97 0.0000 . 1 . . . . . . . . . 5617 1 345 . 1 1 56 56 PHE HE1 H 1 6.68 0.0000 . 1 . . . . . . . . . 5617 1 346 . 1 1 56 56 PHE HE2 H 1 6.68 0.0000 . 1 . . . . . . . . . 5617 1 347 . 1 1 56 56 PHE HZ H 1 7.07 0.0000 . 1 . . . . . . . . . 5617 1 348 . 1 1 57 57 CYS H H 1 8.65 0.0000 . 1 . . . . . . . . . 5617 1 349 . 1 1 57 57 CYS HA H 1 4.73 0.0000 . 1 . . . . . . . . . 5617 1 350 . 1 1 57 57 CYS HB2 H 1 3.08 0.0000 . 2 . . . . . . . . . 5617 1 351 . 1 1 57 57 CYS HB3 H 1 2.72 0.0000 . 2 . . . . . . . . . 5617 1 352 . 1 1 58 58 TYR H H 1 8.74 0.0000 . 1 . . . . . . . . . 5617 1 353 . 1 1 58 58 TYR HA H 1 4.44 0.0000 . 1 . . . . . . . . . 5617 1 354 . 1 1 58 58 TYR HB2 H 1 3.01 0.0000 . 2 . . . . . . . . . 5617 1 355 . 1 1 58 58 TYR HB3 H 1 2.16 0.0000 . 2 . . . . . . . . . 5617 1 356 . 1 1 58 58 TYR HD1 H 1 6.99 0.0000 . 1 . . . . . . . . . 5617 1 357 . 1 1 58 58 TYR HD2 H 1 6.99 0.0000 . 1 . . . . . . . . . 5617 1 358 . 1 1 58 58 TYR HE1 H 1 6.73 0.0000 . 1 . . . . . . . . . 5617 1 359 . 1 1 58 58 TYR HE2 H 1 6.73 0.0000 . 1 . . . . . . . . . 5617 1 360 . 1 1 59 59 PRO HA H 1 4.56 0.0000 . 1 . . . . . . . . . 5617 1 361 . 1 1 59 59 PRO HB2 H 1 2.42 0.0000 . 2 . . . . . . . . . 5617 1 362 . 1 1 59 59 PRO HB3 H 1 2.10 0.0000 . 2 . . . . . . . . . 5617 1 363 . 1 1 59 59 PRO HG2 H 1 2.00 0.0000 . 1 . . . . . . . . . 5617 1 364 . 1 1 59 59 PRO HG3 H 1 2.00 0.0000 . 1 . . . . . . . . . 5617 1 365 . 1 1 59 59 PRO HD2 H 1 3.94 0.0000 . 1 . . . . . . . . . 5617 1 366 . 1 1 59 59 PRO HD3 H 1 3.94 0.0000 . 1 . . . . . . . . . 5617 1 367 . 1 1 60 60 SER H H 1 8.29 0.0000 . 1 . . . . . . . . . 5617 1 368 . 1 1 60 60 SER HA H 1 4.68 0.0000 . 1 . . . . . . . . . 5617 1 369 . 1 1 60 60 SER HB2 H 1 4.06 0.0000 . 2 . . . . . . . . . 5617 1 370 . 1 1 60 60 SER HB3 H 1 4.03 0.0000 . 2 . . . . . . . . . 5617 1 371 . 1 1 61 61 CYS H H 1 8.19 0.0000 . 1 . . . . . . . . . 5617 1 372 . 1 1 61 61 CYS HA H 1 4.56 0.0000 . 1 . . . . . . . . . 5617 1 373 . 1 1 61 61 CYS HB2 H 1 3.28 0.0000 . 2 . . . . . . . . . 5617 1 374 . 1 1 61 61 CYS HB3 H 1 3.21 0.0000 . 2 . . . . . . . . . 5617 1 375 . 1 1 62 62 SER H H 1 8.47 0.0000 . 1 . . . . . . . . . 5617 1 376 . 1 1 62 62 SER HA H 1 4.28 0.0000 . 1 . . . . . . . . . 5617 1 377 . 1 1 62 62 SER HB2 H 1 3.85 0.0000 . 2 . . . . . . . . . 5617 1 378 . 1 1 62 62 SER HB3 H 1 3.80 0.0000 . 2 . . . . . . . . . 5617 1 stop_ save_