data_7078 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7078 _Entry.Title ; 1H Chemical Shift Assigments for a Potent Bowman-Birk Inhibitor from Lentil seeds ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-04-19 _Entry.Accession_date 2006-04-19 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Enzio Ragg . M. . 7078 2 Valerio Galbusera . . . 7078 3 Alessio Scarafoni . . . 7078 4 Armando Negri . . . 7078 5 Gabriella Tedeschi . . . 7078 6 Alessandro Consonni . . . 7078 7 Fabio Sessa . . . 7078 8 Marcello Duranti . . . 7078 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . UNIMI . 7078 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7078 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 417 7078 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-07-08 2006-04-19 update BMRB 'complete entry citation' 7078 1 . . 2006-09-08 2006-04-19 original author 'original release' 7078 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2AIH 'BMRB Entry Tracking System' 7078 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7078 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16889634 _Citation.Full_citation . _Citation.Title ; Inhibitory Properties and Solution Structure of a Potent Bowman-Birk Protease Inhibitor from Lentil (Lens culinaris, L.) Seeds ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 273 _Citation.Journal_issue 17 _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 4024 _Citation.Page_last 4039 _Citation.Year 2006 _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.Entry_ID _Citation_author.Citation_ID 1 Enzio Ragg . M. . 7078 1 2 Valerio Galbusera . . . 7078 1 3 Alessio Scarafoni . . . 7078 1 4 Armando Negri . . . 7078 1 5 Gabriella Tedeschi . . . 7078 1 6 Alessandro Consonni . . . 7078 1 7 Fabio Sessa . . . 7078 1 8 Marcello Duranti . . . 7078 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'anti-tryptic activity' 7078 1 'Bowman-Birk inhibitor' 7078 1 'Lens culinaris' 7078 1 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 7078 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'Goddard TD & Kneller DG (2004) SPARKY 3, University of California, San Francisco (USA).' _Citation.Title 'SPARKY 3' _Citation.Status published _Citation.Type Internet _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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.Entry_ID _Citation_author.Citation_ID 1 THOMAS GODDARD . D. . 7078 2 2 DONALD KNELLER . G. . 7078 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7078 _Assembly.ID 1 _Assembly.Name 'LCTI monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 7448 _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 protein 7078 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 'LCTI monomer' 1 $LCTI . . yes native no no . monomer . 7078 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide SING . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 61 61 SG . . . . . . . . . . 7078 1 2 disulfide SING . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . 7078 1 3 disulfide SING . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 57 57 SG . . . . . . . . . . 7078 1 4 disulfide SING . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 7078 1 5 disulfide SING . 1 . 1 CYS 31 31 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . 7078 1 6 disulfide SING . 1 . 1 CYS 35 35 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . 7078 1 7 disulfide SING . 1 . 1 CYS 40 40 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . 7078 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 . PDB 2AIH . . NMR . 'atomic coordinates' . 7078 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID 'Bowman-Birk Inhibitor' 7078 1 'Lens culinaris' 7078 1 stop_ loop_ _Assembly_citation.Citation_ID _Assembly_citation.Citation_label _Assembly_citation.Entry_ID _Assembly_citation.Assembly_ID 1 $entry_citation 7078 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LCTI _Entity.Sf_category entity _Entity.Sf_framecode LCTI _Entity.Entry_ID 7078 _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 ; GDDVKSACCDTCLCTRSQPP TCRCVDVRESCHSACDKCVC AYSNPPQCQCYDTHKFCYKA CHNSEIE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 7448 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2AIH . "1h-Nmr Solution Structure Of A TrypsinCHYMOTRYPSIN BOWMAN- Birk Inhibitor From Lens Culinaris" . . . . . 100.00 67 100.00 100.00 1.32e-38 . . . . 7078 1 2 no EMBL CAR47883 . "Bowman-Birk inhibitor [Lens culinaris]" . . . . . 100.00 114 100.00 100.00 1.44e-40 . . . . 7078 1 3 no GB AFN85540 . "trypsin/chymotrypsin inhibitor, partial [Olea europaea]" . . . . . 97.01 68 98.46 98.46 3.73e-36 . . . . 7078 1 4 no SP Q8W4Y8 . "RecName: Full=Bowman-Birk type proteinase inhibitor; AltName: Full=LCTI; AltName: Full=Trypsin/chymotrypsin inhibitor; Flags: P" . . . . . 100.00 110 100.00 100.00 1.94e-40 . . . . 7078 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Bowman-Birk Inhibitor' . 7078 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID 'Bowman-Birk Inhibitor' 7078 1 'trypsin/chymotrypsin inhibitor' 7078 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 7078 1 2 . ASP . 7078 1 3 . ASP . 7078 1 4 . VAL . 7078 1 5 . LYS . 7078 1 6 . SER . 7078 1 7 . ALA . 7078 1 8 . CYS . 7078 1 9 . CYS . 7078 1 10 . ASP . 7078 1 11 . THR . 7078 1 12 . CYS . 7078 1 13 . LEU . 7078 1 14 . CYS . 7078 1 15 . THR . 7078 1 16 . ARG . 7078 1 17 . SER . 7078 1 18 . GLN . 7078 1 19 . PRO . 7078 1 20 . PRO . 7078 1 21 . THR . 7078 1 22 . CYS . 7078 1 23 . ARG . 7078 1 24 . CYS . 7078 1 25 . VAL . 7078 1 26 . ASP . 7078 1 27 . VAL . 7078 1 28 . ARG . 7078 1 29 . GLU . 7078 1 30 . SER . 7078 1 31 . CYS . 7078 1 32 . HIS . 7078 1 33 . SER . 7078 1 34 . ALA . 7078 1 35 . CYS . 7078 1 36 . ASP . 7078 1 37 . LYS . 7078 1 38 . CYS . 7078 1 39 . VAL . 7078 1 40 . CYS . 7078 1 41 . ALA . 7078 1 42 . TYR . 7078 1 43 . SER . 7078 1 44 . ASN . 7078 1 45 . PRO . 7078 1 46 . PRO . 7078 1 47 . GLN . 7078 1 48 . CYS . 7078 1 49 . GLN . 7078 1 50 . CYS . 7078 1 51 . TYR . 7078 1 52 . ASP . 7078 1 53 . THR . 7078 1 54 . HIS . 7078 1 55 . LYS . 7078 1 56 . PHE . 7078 1 57 . CYS . 7078 1 58 . TYR . 7078 1 59 . LYS . 7078 1 60 . ALA . 7078 1 61 . CYS . 7078 1 62 . HIS . 7078 1 63 . ASN . 7078 1 64 . SER . 7078 1 65 . GLU . 7078 1 66 . ILE . 7078 1 67 . GLU . 7078 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 7078 1 . ASP 2 2 7078 1 . ASP 3 3 7078 1 . VAL 4 4 7078 1 . LYS 5 5 7078 1 . SER 6 6 7078 1 . ALA 7 7 7078 1 . CYS 8 8 7078 1 . CYS 9 9 7078 1 . ASP 10 10 7078 1 . THR 11 11 7078 1 . CYS 12 12 7078 1 . LEU 13 13 7078 1 . CYS 14 14 7078 1 . THR 15 15 7078 1 . ARG 16 16 7078 1 . SER 17 17 7078 1 . GLN 18 18 7078 1 . PRO 19 19 7078 1 . PRO 20 20 7078 1 . THR 21 21 7078 1 . CYS 22 22 7078 1 . ARG 23 23 7078 1 . CYS 24 24 7078 1 . VAL 25 25 7078 1 . ASP 26 26 7078 1 . VAL 27 27 7078 1 . ARG 28 28 7078 1 . GLU 29 29 7078 1 . SER 30 30 7078 1 . CYS 31 31 7078 1 . HIS 32 32 7078 1 . SER 33 33 7078 1 . ALA 34 34 7078 1 . CYS 35 35 7078 1 . ASP 36 36 7078 1 . LYS 37 37 7078 1 . CYS 38 38 7078 1 . VAL 39 39 7078 1 . CYS 40 40 7078 1 . ALA 41 41 7078 1 . TYR 42 42 7078 1 . SER 43 43 7078 1 . ASN 44 44 7078 1 . PRO 45 45 7078 1 . PRO 46 46 7078 1 . GLN 47 47 7078 1 . CYS 48 48 7078 1 . GLN 49 49 7078 1 . CYS 50 50 7078 1 . TYR 51 51 7078 1 . ASP 52 52 7078 1 . THR 53 53 7078 1 . HIS 54 54 7078 1 . LYS 55 55 7078 1 . PHE 56 56 7078 1 . CYS 57 57 7078 1 . TYR 58 58 7078 1 . LYS 59 59 7078 1 . ALA 60 60 7078 1 . CYS 61 61 7078 1 . HIS 62 62 7078 1 . ASN 63 63 7078 1 . SER 64 64 7078 1 . GLU 65 65 7078 1 . ILE 66 66 7078 1 . GLU 67 67 7078 1 stop_ loop_ _Entity_citation.Citation_ID _Entity_citation.Citation_label _Entity_citation.Entry_ID _Entity_citation.Entity_ID 1 $entry_citation 7078 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 7078 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $LCTI . 3864 . yes . lentil . . Eukaryota Viridiplantae Lens culinaris 'Macrosperma group' . . . seed . . . . . . . . . . . . . . 1 $entry_citation 7078 1 stop_ loop_ _Natural_source_db.Entity_natural_src_ID _Natural_source_db.Entity_ID _Natural_source_db.Entity_label _Natural_source_db.Entity_chimera_segment_ID _Natural_source_db.Database_code _Natural_source_db.Database_type _Natural_source_db.Entry_code _Natural_source_db.Entry_type _Natural_source_db.ORF_code _Natural_source_db.Gene_locus_code _Natural_source_db.Gene_cDNA_code _Natural_source_db.Entry_ID _Natural_source_db.Entity_natural_src_list_ID . 1 $LCTI . Swiss-Prot . Q8W4Y8 original . . . 7078 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 7078 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $LCTI . 'Purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7078 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7078 _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 $LCTI . protein 1 0.5 2 mM 0.1 . . . 7078 1 2 D2O . . . . . . . 10 . . % . . . . 7078 1 3 H2O . . . . . . . 90 . . % . . . . 7078 1 stop_ loop_ _Sample_citation.Citation_ID _Sample_citation.Citation_label _Sample_citation.Entry_ID _Sample_citation.Sample_ID 1 $entry_citation 7078 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7078 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Bowman-Birk Inhibitor' . . . 1 $LCTI . protein 1 0.5 2 mM 0.1 . . . 7078 2 2 D2O . . . . . . . 100 . . % . . . . 7078 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7078 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'LCTI dissolved in H2O/D2O 9:1' 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' 3 0.3 mM 7078 1 pH 3.1 0.1 pH 7078 1 temperature 298 0.5 K 7078 1 stop_ loop_ _Sample_condition_citation.Citation_ID _Sample_condition_citation.Citation_label _Sample_condition_citation.Entry_ID _Sample_condition_citation.Sample_condition_list_ID 1 $entry_citation 7078 1 stop_ save_ save_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_2 _Sample_condition_list.Entry_ID 7078 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'LCTI dissolved in D2O' 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' 3.0 0.3 mM 7078 2 pH* 3.1 0.2 pH 7078 2 temperature 298 0.5 K 7078 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 7078 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Spectrospin' . nmr@bruker.de 7078 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'acquisition and processing' 7078 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 7078 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.106 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID UCSF . sparky@cgl.ucsf.edu 7078 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'assignment and cross-peak integration' 7078 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_1 7078 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 7078 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer 'Bruker Spectrospin' _NMR_spectrometer.Model AMX-600 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7078 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7078 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7078 1 3 COSY-DQF no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_2 . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7078 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7078 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0 external direct 1.0 . cylindrical parallel . . . . . . 7078 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7078 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.003 _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 NOESY 1 $sample_1 isotropic 7078 1 2 TOCSY 1 $sample_1 isotropic 7078 1 3 COSY-DQF 1 $sample_1 isotropic 7078 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 7078 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP H H 1 8.682 0.003 . 1 . . . . 2 ASP H . 7078 1 2 . 1 1 2 2 ASP HA H 1 4.700 0.003 . 1 . . . . 2 ASP HA . 7078 1 3 . 1 1 2 2 ASP HB2 H 1 2.783 0.003 . 2 . . . . 2 ASP HB2 . 7078 1 4 . 1 1 2 2 ASP HB3 H 1 2.691 0.005 . 2 . . . . 2 ASP HB3 . 7078 1 5 . 1 1 3 3 ASP H H 1 8.549 0.003 . 1 . . . . 3 ASP H . 7078 1 6 . 1 1 3 3 ASP HA H 1 4.643 0.003 . 1 . . . . 3 ASP HA . 7078 1 7 . 1 1 3 3 ASP HB2 H 1 2.769 0.004 . 2 . . . . 3 ASP HB2 . 7078 1 8 . 1 1 3 3 ASP HB3 H 1 2.694 0.003 . 2 . . . . 3 ASP HB3 . 7078 1 9 . 1 1 4 4 VAL H H 1 8.113 0.003 . 1 . . . . 4 VAL H . 7078 1 10 . 1 1 4 4 VAL HA H 1 3.982 0.003 . 1 . . . . 4 VAL HA . 7078 1 11 . 1 1 4 4 VAL HB H 1 2.082 0.003 . 1 . . . . 4 VAL HB . 7078 1 12 . 1 1 4 4 VAL HG11 H 1 0.887 0.005 . 1 . . . . 4 VAL HG1 . 7078 1 13 . 1 1 4 4 VAL HG12 H 1 0.887 0.005 . 1 . . . . 4 VAL HG1 . 7078 1 14 . 1 1 4 4 VAL HG13 H 1 0.887 0.005 . 1 . . . . 4 VAL HG1 . 7078 1 15 . 1 1 4 4 VAL HG21 H 1 0.887 0.005 . 1 . . . . 4 VAL HG2 . 7078 1 16 . 1 1 4 4 VAL HG22 H 1 0.887 0.005 . 1 . . . . 4 VAL HG2 . 7078 1 17 . 1 1 4 4 VAL HG23 H 1 0.887 0.005 . 1 . . . . 4 VAL HG2 . 7078 1 18 . 1 1 5 5 LYS H H 1 8.307 0.003 . 1 . . . . 5 LYS H . 7078 1 19 . 1 1 5 5 LYS HA H 1 4.267 0.003 . 1 . . . . 5 LYS HA . 7078 1 20 . 1 1 5 5 LYS HB2 H 1 1.801 0.006 . 2 . . . . 5 LYS HB2 . 7078 1 21 . 1 1 5 5 LYS HB3 H 1 1.743 0.003 . 2 . . . . 5 LYS HB3 . 7078 1 22 . 1 1 5 5 LYS HG2 H 1 1.431 0.004 . 2 . . . . 5 LYS HG2 . 7078 1 23 . 1 1 5 5 LYS HG3 H 1 1.367 0.003 . 2 . . . . 5 LYS HG3 . 7078 1 24 . 1 1 5 5 LYS HD2 H 1 1.624 0.003 . 1 . . . . 5 LYS HD2 . 7078 1 25 . 1 1 5 5 LYS HD3 H 1 1.624 0.003 . 1 . . . . 5 LYS HD3 . 7078 1 26 . 1 1 6 6 SER H H 1 7.890 0.003 . 1 . . . . 6 SER H . 7078 1 27 . 1 1 6 6 SER HA H 1 4.274 0.004 . 1 . . . . 6 SER HA . 7078 1 28 . 1 1 6 6 SER HB2 H 1 3.751 0.003 . 1 . . . . 6 SER HB2 . 7078 1 29 . 1 1 6 6 SER HB3 H 1 3.751 0.003 . 1 . . . . 6 SER HB3 . 7078 1 30 . 1 1 7 7 ALA H H 1 7.834 0.005 . 1 . . . . 7 ALA H . 7078 1 31 . 1 1 7 7 ALA HA H 1 3.891 0.005 . 1 . . . . 7 ALA HA . 7078 1 32 . 1 1 7 7 ALA HB1 H 1 0.516 0.004 . 1 . . . . 7 ALA HB . 7078 1 33 . 1 1 7 7 ALA HB2 H 1 0.516 0.004 . 1 . . . . 7 ALA HB . 7078 1 34 . 1 1 7 7 ALA HB3 H 1 0.516 0.004 . 1 . . . . 7 ALA HB . 7078 1 35 . 1 1 8 8 CYS H H 1 7.577 0.003 . 1 . . . . 8 CYS H . 7078 1 36 . 1 1 8 8 CYS HA H 1 5.028 0.003 . 1 . . . . 8 CYS HA . 7078 1 37 . 1 1 8 8 CYS HB2 H 1 3.026 0.003 . 2 . . . . 8 CYS HB2 . 7078 1 38 . 1 1 8 8 CYS HB3 H 1 2.946 0.003 . 2 . . . . 8 CYS HB3 . 7078 1 39 . 1 1 9 9 CYS H H 1 9.130 0.003 . 1 . . . . 9 CYS H . 7078 1 40 . 1 1 9 9 CYS HA H 1 4.641 0.003 . 1 . . . . 9 CYS HA . 7078 1 41 . 1 1 9 9 CYS HB2 H 1 2.994 0.007 . 1 . . . . 9 CYS HB2 . 7078 1 42 . 1 1 9 9 CYS HB3 H 1 2.994 0.007 . 1 . . . . 9 CYS HB3 . 7078 1 43 . 1 1 10 10 ASP H H 1 11.48 0.003 . 1 . . . . 10 ASP H . 7078 1 44 . 1 1 10 10 ASP HA H 1 4.872 0.003 . 1 . . . . 10 ASP HA . 7078 1 45 . 1 1 10 10 ASP HB2 H 1 2.996 0.005 . 2 . . . . 10 ASP HB2 . 7078 1 46 . 1 1 10 10 ASP HB3 H 1 2.751 0.003 . 2 . . . . 10 ASP HB3 . 7078 1 47 . 1 1 11 11 THR H H 1 9.369 0.003 . 1 . . . . 11 THR H . 7078 1 48 . 1 1 11 11 THR HA H 1 4.392 0.003 . 1 . . . . 11 THR HA . 7078 1 49 . 1 1 11 11 THR HB H 1 3.927 0.003 . 1 . . . . 11 THR HB . 7078 1 50 . 1 1 11 11 THR HG21 H 1 1.045 0.003 . 1 . . . . 11 THR HG2 . 7078 1 51 . 1 1 11 11 THR HG22 H 1 1.045 0.003 . 1 . . . . 11 THR HG2 . 7078 1 52 . 1 1 11 11 THR HG23 H 1 1.045 0.003 . 1 . . . . 11 THR HG2 . 7078 1 53 . 1 1 12 12 CYS H H 1 9.001 0.005 . 1 . . . . 12 CYS H . 7078 1 54 . 1 1 12 12 CYS HA H 1 5.080 0.004 . 1 . . . . 12 CYS HA . 7078 1 55 . 1 1 12 12 CYS HB2 H 1 3.516 0.003 . 2 . . . . 12 CYS HB2 . 7078 1 56 . 1 1 12 12 CYS HB3 H 1 3.048 0.004 . 2 . . . . 12 CYS HB3 . 7078 1 57 . 1 1 13 13 LEU H H 1 8.853 0.004 . 1 . . . . 13 LEU H . 7078 1 58 . 1 1 13 13 LEU HA H 1 4.850 0.003 . 1 . . . . 13 LEU HA . 7078 1 59 . 1 1 13 13 LEU HB2 H 1 1.586 0.006 . 2 . . . . 13 LEU HB2 . 7078 1 60 . 1 1 13 13 LEU HB3 H 1 1.461 0.004 . 2 . . . . 13 LEU HB3 . 7078 1 61 . 1 1 13 13 LEU HD11 H 1 0.898 0.003 . 2 . . . . 13 LEU HD1 . 7078 1 62 . 1 1 13 13 LEU HD12 H 1 0.898 0.003 . 2 . . . . 13 LEU HD1 . 7078 1 63 . 1 1 13 13 LEU HD13 H 1 0.898 0.003 . 2 . . . . 13 LEU HD1 . 7078 1 64 . 1 1 13 13 LEU HD21 H 1 0.842 0.003 . 2 . . . . 13 LEU HD2 . 7078 1 65 . 1 1 13 13 LEU HD22 H 1 0.842 0.003 . 2 . . . . 13 LEU HD2 . 7078 1 66 . 1 1 13 13 LEU HD23 H 1 0.842 0.003 . 2 . . . . 13 LEU HD2 . 7078 1 67 . 1 1 14 14 CYS H H 1 9.031 0.005 . 1 . . . . 14 CYS H . 7078 1 68 . 1 1 14 14 CYS HA H 1 5.737 0.003 . 1 . . . . 14 CYS HA . 7078 1 69 . 1 1 14 14 CYS HB2 H 1 2.961 0.004 . 2 . . . . 14 CYS HB2 . 7078 1 70 . 1 1 14 14 CYS HB3 H 1 2.944 0.004 . 2 . . . . 14 CYS HB3 . 7078 1 71 . 1 1 15 15 THR H H 1 8.582 0.003 . 1 . . . . 15 THR H . 7078 1 72 . 1 1 15 15 THR HA H 1 4.543 0.003 . 1 . . . . 15 THR HA . 7078 1 73 . 1 1 15 15 THR HB H 1 4.392 0.003 . 1 . . . . 15 THR HB . 7078 1 74 . 1 1 15 15 THR HG21 H 1 1.344 0.003 . 1 . . . . 15 THR HG2 . 7078 1 75 . 1 1 15 15 THR HG22 H 1 1.344 0.003 . 1 . . . . 15 THR HG2 . 7078 1 76 . 1 1 15 15 THR HG23 H 1 1.344 0.003 . 1 . . . . 15 THR HG2 . 7078 1 77 . 1 1 16 16 ARG H H 1 8.551 0.003 . 1 . . . . 16 ARG H . 7078 1 78 . 1 1 16 16 ARG HA H 1 4.455 0.005 . 1 . . . . 16 ARG HA . 7078 1 79 . 1 1 16 16 ARG HB2 H 1 2.033 0.004 . 2 . . . . 16 ARG HB2 . 7078 1 80 . 1 1 16 16 ARG HB3 H 1 1.685 0.003 . 2 . . . . 16 ARG HB3 . 7078 1 81 . 1 1 16 16 ARG HG2 H 1 1.677 0.003 . 2 . . . . 16 ARG HG2 . 7078 1 82 . 1 1 16 16 ARG HG3 H 1 1.611 0.003 . 2 . . . . 16 ARG HG3 . 7078 1 83 . 1 1 16 16 ARG HD2 H 1 3.204 0.005 . 1 . . . . 16 ARG HD2 . 7078 1 84 . 1 1 16 16 ARG HD3 H 1 3.204 0.005 . 1 . . . . 16 ARG HD3 . 7078 1 85 . 1 1 16 16 ARG HH11 H 1 7.155 0.003 . 1 . . . . 16 ARG HH11 . 7078 1 86 . 1 1 16 16 ARG HH12 H 1 7.155 0.003 . 1 . . . . 16 ARG HH12 . 7078 1 87 . 1 1 17 17 SER H H 1 7.325 0.003 . 1 . . . . 17 SER H . 7078 1 88 . 1 1 17 17 SER HA H 1 4.359 0.003 . 1 . . . . 17 SER HA . 7078 1 89 . 1 1 17 17 SER HB2 H 1 3.873 0.003 . 2 . . . . 17 SER HB2 . 7078 1 90 . 1 1 17 17 SER HB3 H 1 3.767 0.003 . 2 . . . . 17 SER HB3 . 7078 1 91 . 1 1 18 18 GLN H H 1 8.307 0.004 . 1 . . . . 18 GLN H . 7078 1 92 . 1 1 18 18 GLN HA H 1 4.604 0.004 . 1 . . . . 18 GLN HA . 7078 1 93 . 1 1 18 18 GLN HB2 H 1 1.974 0.003 . 2 . . . . 18 GLN HB2 . 7078 1 94 . 1 1 18 18 GLN HB3 H 1 1.883 0.003 . 2 . . . . 18 GLN HB3 . 7078 1 95 . 1 1 18 18 GLN HG2 H 1 2.263 0.005 . 1 . . . . 18 GLN HG2 . 7078 1 96 . 1 1 18 18 GLN HG3 H 1 2.263 0.005 . 1 . . . . 18 GLN HG3 . 7078 1 97 . 1 1 18 18 GLN HE21 H 1 7.467 0.003 . 2 . . . . 18 GLN HE21 . 7078 1 98 . 1 1 18 18 GLN HE22 H 1 6.824 0.003 . 2 . . . . 18 GLN HE22 . 7078 1 99 . 1 1 19 19 PRO HA H 1 5.061 0.003 . 1 . . . . 19 PRO HA . 7078 1 100 . 1 1 19 19 PRO HB2 H 1 2.492 0.003 . 2 . . . . 19 PRO HB2 . 7078 1 101 . 1 1 19 19 PRO HB3 H 1 1.969 0.005 . 2 . . . . 19 PRO HB3 . 7078 1 102 . 1 1 19 19 PRO HG2 H 1 1.835 0.003 . 1 . . . . 19 PRO HG2 . 7078 1 103 . 1 1 19 19 PRO HG3 H 1 1.835 0.003 . 1 . . . . 19 PRO HG3 . 7078 1 104 . 1 1 19 19 PRO HD2 H 1 3.554 0.004 . 2 . . . . 19 PRO HD2 . 7078 1 105 . 1 1 19 19 PRO HD3 H 1 3.513 0.003 . 2 . . . . 19 PRO HD3 . 7078 1 106 . 1 1 20 20 PRO HA H 1 4.242 0.004 . 1 . . . . 20 PRO HA . 7078 1 107 . 1 1 20 20 PRO HB2 H 1 2.369 0.007 . 2 . . . . 20 PRO HB2 . 7078 1 108 . 1 1 20 20 PRO HB3 H 1 2.088 0.003 . 2 . . . . 20 PRO HB3 . 7078 1 109 . 1 1 20 20 PRO HG2 H 1 1.870 0.004 . 1 . . . . 20 PRO HG2 . 7078 1 110 . 1 1 20 20 PRO HG3 H 1 1.870 0.004 . 1 . . . . 20 PRO HG3 . 7078 1 111 . 1 1 20 20 PRO HD2 H 1 3.802 0.003 . 2 . . . . 20 PRO HD2 . 7078 1 112 . 1 1 20 20 PRO HD3 H 1 3.659 0.003 . 2 . . . . 20 PRO HD3 . 7078 1 113 . 1 1 21 21 THR H H 1 7.577 0.004 . 1 . . . . 21 THR H . 7078 1 114 . 1 1 21 21 THR HA H 1 4.292 0.004 . 1 . . . . 21 THR HA . 7078 1 115 . 1 1 21 21 THR HB H 1 3.995 0.005 . 1 . . . . 21 THR HB . 7078 1 116 . 1 1 21 21 THR HG21 H 1 1.085 0.003 . 1 . . . . 21 THR HG2 . 7078 1 117 . 1 1 21 21 THR HG22 H 1 1.085 0.003 . 1 . . . . 21 THR HG2 . 7078 1 118 . 1 1 21 21 THR HG23 H 1 1.085 0.003 . 1 . . . . 21 THR HG2 . 7078 1 119 . 1 1 22 22 CYS H H 1 9.201 0.003 . 1 . . . . 22 CYS H . 7078 1 120 . 1 1 22 22 CYS HA H 1 5.641 0.003 . 1 . . . . 22 CYS HA . 7078 1 121 . 1 1 22 22 CYS HB2 H 1 2.589 0.003 . 2 . . . . 22 CYS HB2 . 7078 1 122 . 1 1 22 22 CYS HB3 H 1 2.558 0.003 . 2 . . . . 22 CYS HB3 . 7078 1 123 . 1 1 23 23 ARG H H 1 9.013 0.005 . 1 . . . . 23 ARG H . 7078 1 124 . 1 1 23 23 ARG HA H 1 4.710 0.005 . 1 . . . . 23 ARG HA . 7078 1 125 . 1 1 23 23 ARG HB2 H 1 1.668 0.004 . 2 . . . . 23 ARG HB2 . 7078 1 126 . 1 1 23 23 ARG HB3 H 1 1.568 0.003 . 2 . . . . 23 ARG HB3 . 7078 1 127 . 1 1 23 23 ARG HG2 H 1 1.554 0.003 . 2 . . . . 23 ARG HG2 . 7078 1 128 . 1 1 23 23 ARG HG3 H 1 1.372 0.008 . 2 . . . . 23 ARG HG3 . 7078 1 129 . 1 1 23 23 ARG HD2 H 1 2.972 0.003 . 1 . . . . 23 ARG HD2 . 7078 1 130 . 1 1 23 23 ARG HD3 H 1 2.972 0.003 . 1 . . . . 23 ARG HD3 . 7078 1 131 . 1 1 23 23 ARG HH11 H 1 7.067 0.003 . 1 . . . . 23 ARG HH11 . 7078 1 132 . 1 1 23 23 ARG HH12 H 1 7.067 0.003 . 1 . . . . 23 ARG HH12 . 7078 1 133 . 1 1 23 23 ARG HH21 H 1 6.501 0.004 . 1 . . . . 23 ARG HH21 . 7078 1 134 . 1 1 23 23 ARG HH22 H 1 6.501 0.004 . 1 . . . . 23 ARG HH22 . 7078 1 135 . 1 1 24 24 CYS H H 1 9.443 0.003 . 1 . . . . 24 CYS H . 7078 1 136 . 1 1 24 24 CYS HA H 1 5.021 0.003 . 1 . . . . 24 CYS HA . 7078 1 137 . 1 1 24 24 CYS HB2 H 1 3.222 0.003 . 1 . . . . 24 CYS HB2 . 7078 1 138 . 1 1 24 24 CYS HB3 H 1 3.222 0.003 . 1 . . . . 24 CYS HB3 . 7078 1 139 . 1 1 25 25 VAL H H 1 8.734 0.003 . 1 . . . . 25 VAL H . 7078 1 140 . 1 1 25 25 VAL HA H 1 4.581 0.003 . 1 . . . . 25 VAL HA . 7078 1 141 . 1 1 25 25 VAL HB H 1 2.439 0.003 . 1 . . . . 25 VAL HB . 7078 1 142 . 1 1 25 25 VAL HG11 H 1 0.792 0.003 . 2 . . . . 25 VAL HG1 . 7078 1 143 . 1 1 25 25 VAL HG12 H 1 0.792 0.003 . 2 . . . . 25 VAL HG1 . 7078 1 144 . 1 1 25 25 VAL HG13 H 1 0.792 0.003 . 2 . . . . 25 VAL HG1 . 7078 1 145 . 1 1 25 25 VAL HG21 H 1 0.775 0.003 . 2 . . . . 25 VAL HG2 . 7078 1 146 . 1 1 25 25 VAL HG22 H 1 0.775 0.003 . 2 . . . . 25 VAL HG2 . 7078 1 147 . 1 1 25 25 VAL HG23 H 1 0.775 0.003 . 2 . . . . 25 VAL HG2 . 7078 1 148 . 1 1 26 26 ASP H H 1 7.368 0.003 . 1 . . . . 26 ASP H . 7078 1 149 . 1 1 26 26 ASP HA H 1 4.323 0.003 . 1 . . . . 26 ASP HA . 7078 1 150 . 1 1 26 26 ASP HB2 H 1 2.621 0.005 . 1 . . . . 26 ASP HB2 . 7078 1 151 . 1 1 26 26 ASP HB3 H 1 2.621 0.005 . 1 . . . . 26 ASP HB3 . 7078 1 152 . 1 1 27 27 VAL H H 1 8.720 0.005 . 1 . . . . 27 VAL H . 7078 1 153 . 1 1 27 27 VAL HA H 1 4.608 0.003 . 1 . . . . 27 VAL HA . 7078 1 154 . 1 1 27 27 VAL HB H 1 1.956 0.004 . 1 . . . . 27 VAL HB . 7078 1 155 . 1 1 27 27 VAL HG11 H 1 0.970 0.003 . 2 . . . . 27 VAL HG1 . 7078 1 156 . 1 1 27 27 VAL HG12 H 1 0.970 0.003 . 2 . . . . 27 VAL HG1 . 7078 1 157 . 1 1 27 27 VAL HG13 H 1 0.970 0.003 . 2 . . . . 27 VAL HG1 . 7078 1 158 . 1 1 27 27 VAL HG21 H 1 0.877 0.003 . 2 . . . . 27 VAL HG2 . 7078 1 159 . 1 1 27 27 VAL HG22 H 1 0.877 0.003 . 2 . . . . 27 VAL HG2 . 7078 1 160 . 1 1 27 27 VAL HG23 H 1 0.877 0.003 . 2 . . . . 27 VAL HG2 . 7078 1 161 . 1 1 28 28 ARG H H 1 8.685 0.003 . 1 . . . . 28 ARG H . 7078 1 162 . 1 1 28 28 ARG HA H 1 4.937 0.003 . 1 . . . . 28 ARG HA . 7078 1 163 . 1 1 28 28 ARG HB2 H 1 2.155 0.003 . 2 . . . . 28 ARG HB2 . 7078 1 164 . 1 1 28 28 ARG HB3 H 1 1.902 0.003 . 2 . . . . 28 ARG HB3 . 7078 1 165 . 1 1 28 28 ARG HG2 H 1 1.575 0.003 . 1 . . . . 28 ARG HG2 . 7078 1 166 . 1 1 28 28 ARG HG3 H 1 1.575 0.003 . 1 . . . . 28 ARG HG3 . 7078 1 167 . 1 1 28 28 ARG HD2 H 1 3.331 0.003 . 2 . . . . 28 ARG HD2 . 7078 1 168 . 1 1 28 28 ARG HD3 H 1 3.236 0.003 . 2 . . . . 28 ARG HD3 . 7078 1 169 . 1 1 28 28 ARG HH11 H 1 7.364 0.003 . 1 . . . . 28 ARG HH11 . 7078 1 170 . 1 1 28 28 ARG HH12 H 1 7.364 0.003 . 1 . . . . 28 ARG HH12 . 7078 1 171 . 1 1 29 29 GLU H H 1 8.771 0.004 . 1 . . . . 29 GLU H . 7078 1 172 . 1 1 29 29 GLU HA H 1 4.409 0.003 . 1 . . . . 29 GLU HA . 7078 1 173 . 1 1 29 29 GLU HB2 H 1 2.029 0.003 . 2 . . . . 29 GLU HB2 . 7078 1 174 . 1 1 29 29 GLU HB3 H 1 1.907 0.003 . 2 . . . . 29 GLU HB3 . 7078 1 175 . 1 1 29 29 GLU HG2 H 1 2.539 0.003 . 1 . . . . 29 GLU HG2 . 7078 1 176 . 1 1 29 29 GLU HG3 H 1 2.539 0.003 . 1 . . . . 29 GLU HG3 . 7078 1 177 . 1 1 30 30 SER H H 1 7.279 0.003 . 1 . . . . 30 SER H . 7078 1 178 . 1 1 30 30 SER HA H 1 4.536 0.007 . 1 . . . . 30 SER HA . 7078 1 179 . 1 1 30 30 SER HB2 H 1 3.803 0.003 . 1 . . . . 30 SER HB2 . 7078 1 180 . 1 1 30 30 SER HB3 H 1 3.803 0.003 . 1 . . . . 30 SER HB3 . 7078 1 181 . 1 1 31 31 CYS H H 1 8.819 0.003 . 1 . . . . 31 CYS H . 7078 1 182 . 1 1 31 31 CYS HA H 1 4.540 0.003 . 1 . . . . 31 CYS HA . 7078 1 183 . 1 1 31 31 CYS HB2 H 1 3.537 0.003 . 2 . . . . 31 CYS HB2 . 7078 1 184 . 1 1 31 31 CYS HB3 H 1 2.881 0.003 . 2 . . . . 31 CYS HB3 . 7078 1 185 . 1 1 32 32 HIS H H 1 8.821 0.004 . 1 . . . . 32 HIS H . 7078 1 186 . 1 1 32 32 HIS HA H 1 4.662 0.004 . 1 . . . . 32 HIS HA . 7078 1 187 . 1 1 32 32 HIS HB2 H 1 3.422 0.003 . 2 . . . . 32 HIS HB2 . 7078 1 188 . 1 1 32 32 HIS HB3 H 1 3.240 0.003 . 2 . . . . 32 HIS HB3 . 7078 1 189 . 1 1 32 32 HIS HD2 H 1 7.398 0.003 . 1 . . . . 32 HIS HD2 . 7078 1 190 . 1 1 32 32 HIS HE1 H 1 8.378 0.003 . 1 . . . . 32 HIS HE1 . 7078 1 191 . 1 1 33 33 SER H H 1 8.588 0.004 . 1 . . . . 33 SER H . 7078 1 192 . 1 1 33 33 SER HA H 1 4.204 0.003 . 1 . . . . 33 SER HA . 7078 1 193 . 1 1 33 33 SER HB2 H 1 3.880 0.003 . 1 . . . . 33 SER HB2 . 7078 1 194 . 1 1 33 33 SER HB3 H 1 3.880 0.003 . 1 . . . . 33 SER HB3 . 7078 1 195 . 1 1 34 34 ALA H H 1 8.376 0.003 . 1 . . . . 34 ALA H . 7078 1 196 . 1 1 34 34 ALA HA H 1 4.190 0.003 . 1 . . . . 34 ALA HA . 7078 1 197 . 1 1 34 34 ALA HB1 H 1 1.365 0.003 . 1 . . . . 34 ALA HB . 7078 1 198 . 1 1 34 34 ALA HB2 H 1 1.365 0.003 . 1 . . . . 34 ALA HB . 7078 1 199 . 1 1 34 34 ALA HB3 H 1 1.365 0.003 . 1 . . . . 34 ALA HB . 7078 1 200 . 1 1 35 35 CYS H H 1 7.713 0.003 . 1 . . . . 35 CYS H . 7078 1 201 . 1 1 35 35 CYS HA H 1 4.672 0.003 . 1 . . . . 35 CYS HA . 7078 1 202 . 1 1 35 35 CYS HB2 H 1 3.284 0.003 . 2 . . . . 35 CYS HB2 . 7078 1 203 . 1 1 35 35 CYS HB3 H 1 2.890 0.003 . 2 . . . . 35 CYS HB3 . 7078 1 204 . 1 1 36 36 ASP H H 1 11.49 0.003 . 1 . . . . 36 ASP H . 7078 1 205 . 1 1 36 36 ASP HA H 1 4.704 0.003 . 1 . . . . 36 ASP HA . 7078 1 206 . 1 1 36 36 ASP HB2 H 1 3.015 0.006 . 2 . . . . 36 ASP HB2 . 7078 1 207 . 1 1 36 36 ASP HB3 H 1 2.909 0.008 . 2 . . . . 36 ASP HB3 . 7078 1 208 . 1 1 37 37 LYS H H 1 9.004 0.004 . 1 . . . . 37 LYS H . 7078 1 209 . 1 1 37 37 LYS HA H 1 4.501 0.003 . 1 . . . . 37 LYS HA . 7078 1 210 . 1 1 37 37 LYS HB2 H 1 1.851 0.006 . 2 . . . . 37 LYS HB2 . 7078 1 211 . 1 1 37 37 LYS HB3 H 1 1.602 0.004 . 2 . . . . 37 LYS HB3 . 7078 1 212 . 1 1 37 37 LYS HG2 H 1 1.270 0.005 . 2 . . . . 37 LYS HG2 . 7078 1 213 . 1 1 37 37 LYS HG3 H 1 1.219 0.007 . 2 . . . . 37 LYS HG3 . 7078 1 214 . 1 1 37 37 LYS HD2 H 1 1.596 0.003 . 1 . . . . 37 LYS HD2 . 7078 1 215 . 1 1 37 37 LYS HD3 H 1 1.596 0.003 . 1 . . . . 37 LYS HD3 . 7078 1 216 . 1 1 37 37 LYS HE2 H 1 2.818 0.005 . 1 . . . . 37 LYS HE2 . 7078 1 217 . 1 1 37 37 LYS HE3 H 1 2.818 0.005 . 1 . . . . 37 LYS HE3 . 7078 1 218 . 1 1 37 37 LYS HZ1 H 1 7.503 0.003 . 1 . . . . 37 LYS HZ . 7078 1 219 . 1 1 37 37 LYS HZ2 H 1 7.503 0.003 . 1 . . . . 37 LYS HZ . 7078 1 220 . 1 1 37 37 LYS HZ3 H 1 7.503 0.003 . 1 . . . . 37 LYS HZ . 7078 1 221 . 1 1 38 38 CYS H H 1 8.817 0.004 . 1 . . . . 38 CYS H . 7078 1 222 . 1 1 38 38 CYS HA H 1 5.263 0.003 . 1 . . . . 38 CYS HA . 7078 1 223 . 1 1 38 38 CYS HB2 H 1 3.088 0.004 . 2 . . . . 38 CYS HB2 . 7078 1 224 . 1 1 38 38 CYS HB3 H 1 2.873 0.004 . 2 . . . . 38 CYS HB3 . 7078 1 225 . 1 1 39 39 VAL H H 1 8.990 0.003 . 1 . . . . 39 VAL H . 7078 1 226 . 1 1 39 39 VAL HA H 1 4.279 0.003 . 1 . . . . 39 VAL HA . 7078 1 227 . 1 1 39 39 VAL HB H 1 1.895 0.003 . 1 . . . . 39 VAL HB . 7078 1 228 . 1 1 39 39 VAL HG11 H 1 0.789 0.003 . 2 . . . . 39 VAL HG1 . 7078 1 229 . 1 1 39 39 VAL HG12 H 1 0.789 0.003 . 2 . . . . 39 VAL HG1 . 7078 1 230 . 1 1 39 39 VAL HG13 H 1 0.789 0.003 . 2 . . . . 39 VAL HG1 . 7078 1 231 . 1 1 39 39 VAL HG21 H 1 0.542 0.003 . 2 . . . . 39 VAL HG2 . 7078 1 232 . 1 1 39 39 VAL HG22 H 1 0.542 0.003 . 2 . . . . 39 VAL HG2 . 7078 1 233 . 1 1 39 39 VAL HG23 H 1 0.542 0.003 . 2 . . . . 39 VAL HG2 . 7078 1 234 . 1 1 40 40 CYS H H 1 8.993 0.003 . 1 . . . . 40 CYS H . 7078 1 235 . 1 1 40 40 CYS HA H 1 5.486 0.004 . 1 . . . . 40 CYS HA . 7078 1 236 . 1 1 40 40 CYS HB2 H 1 2.832 0.003 . 2 . . . . 40 CYS HB2 . 7078 1 237 . 1 1 40 40 CYS HB3 H 1 2.503 0.004 . 2 . . . . 40 CYS HB3 . 7078 1 238 . 1 1 41 41 ALA H H 1 8.532 0.004 . 1 . . . . 41 ALA H . 7078 1 239 . 1 1 41 41 ALA HA H 1 4.358 0.003 . 1 . . . . 41 ALA HA . 7078 1 240 . 1 1 41 41 ALA HB1 H 1 1.273 0.003 . 1 . . . . 41 ALA HB . 7078 1 241 . 1 1 41 41 ALA HB2 H 1 1.273 0.003 . 1 . . . . 41 ALA HB . 7078 1 242 . 1 1 41 41 ALA HB3 H 1 1.273 0.003 . 1 . . . . 41 ALA HB . 7078 1 243 . 1 1 42 42 TYR H H 1 8.458 0.003 . 1 . . . . 42 TYR H . 7078 1 244 . 1 1 42 42 TYR HA H 1 4.494 0.003 . 1 . . . . 42 TYR HA . 7078 1 245 . 1 1 42 42 TYR HB2 H 1 3.220 0.003 . 2 . . . . 42 TYR HB2 . 7078 1 246 . 1 1 42 42 TYR HB3 H 1 2.960 0.003 . 2 . . . . 42 TYR HB3 . 7078 1 247 . 1 1 42 42 TYR HD1 H 1 7.103 0.003 . 1 . . . . 42 TYR HD1 . 7078 1 248 . 1 1 42 42 TYR HD2 H 1 7.103 0.003 . 1 . . . . 42 TYR HD2 . 7078 1 249 . 1 1 42 42 TYR HE1 H 1 6.803 0.005 . 1 . . . . 42 TYR HE1 . 7078 1 250 . 1 1 42 42 TYR HE2 H 1 6.803 0.005 . 1 . . . . 42 TYR HE2 . 7078 1 251 . 1 1 43 43 SER H H 1 7.582 0.003 . 1 . . . . 43 SER H . 7078 1 252 . 1 1 43 43 SER HA H 1 4.351 0.003 . 1 . . . . 43 SER HA . 7078 1 253 . 1 1 43 43 SER HB2 H 1 3.850 0.009 . 2 . . . . 43 SER HB2 . 7078 1 254 . 1 1 43 43 SER HB3 H 1 3.686 0.004 . 2 . . . . 43 SER HB3 . 7078 1 255 . 1 1 44 44 ASN H H 1 8.381 0.003 . 1 . . . . 44 ASN H . 7078 1 256 . 1 1 44 44 ASN HA H 1 4.945 0.003 . 1 . . . . 44 ASN HA . 7078 1 257 . 1 1 44 44 ASN HB2 H 1 2.851 0.003 . 2 . . . . 44 ASN HB2 . 7078 1 258 . 1 1 44 44 ASN HB3 H 1 2.597 0.004 . 2 . . . . 44 ASN HB3 . 7078 1 259 . 1 1 44 44 ASN HD21 H 1 7.565 0.003 . 2 . . . . 44 ASN HD21 . 7078 1 260 . 1 1 44 44 ASN HD22 H 1 6.843 0.003 . 2 . . . . 44 ASN HD22 . 7078 1 261 . 1 1 45 45 PRO HA H 1 5.043 0.004 . 1 . . . . 45 PRO HA . 7078 1 262 . 1 1 45 45 PRO HB2 H 1 2.386 0.003 . 2 . . . . 45 PRO HB2 . 7078 1 263 . 1 1 45 45 PRO HB3 H 1 2.019 0.003 . 2 . . . . 45 PRO HB3 . 7078 1 264 . 1 1 45 45 PRO HG2 H 1 1.931 0.005 . 2 . . . . 45 PRO HG2 . 7078 1 265 . 1 1 45 45 PRO HG3 H 1 1.771 0.003 . 2 . . . . 45 PRO HG3 . 7078 1 266 . 1 1 45 45 PRO HD2 H 1 3.539 0.004 . 2 . . . . 45 PRO HD2 . 7078 1 267 . 1 1 45 45 PRO HD3 H 1 3.497 0.003 . 2 . . . . 45 PRO HD3 . 7078 1 268 . 1 1 46 46 PRO HA H 1 4.403 0.003 . 1 . . . . 46 PRO HA . 7078 1 269 . 1 1 46 46 PRO HB2 H 1 2.244 0.003 . 2 . . . . 46 PRO HB2 . 7078 1 270 . 1 1 46 46 PRO HB3 H 1 2.022 0.003 . 2 . . . . 46 PRO HB3 . 7078 1 271 . 1 1 46 46 PRO HG2 H 1 2.245 0.003 . 2 . . . . 46 PRO HG2 . 7078 1 272 . 1 1 46 46 PRO HG3 H 1 2.095 0.003 . 2 . . . . 46 PRO HG3 . 7078 1 273 . 1 1 46 46 PRO HD2 H 1 3.891 0.003 . 2 . . . . 46 PRO HD2 . 7078 1 274 . 1 1 46 46 PRO HD3 H 1 3.599 0.003 . 2 . . . . 46 PRO HD3 . 7078 1 275 . 1 1 47 47 GLN H H 1 7.841 0.004 . 1 . . . . 47 GLN H . 7078 1 276 . 1 1 47 47 GLN HA H 1 4.396 0.003 . 1 . . . . 47 GLN HA . 7078 1 277 . 1 1 47 47 GLN HB2 H 1 2.284 0.003 . 2 . . . . 47 GLN HB2 . 7078 1 278 . 1 1 47 47 GLN HB3 H 1 2.133 0.005 . 2 . . . . 47 GLN HB3 . 7078 1 279 . 1 1 47 47 GLN HG2 H 1 1.942 0.003 . 1 . . . . 47 GLN HG2 . 7078 1 280 . 1 1 47 47 GLN HG3 H 1 1.942 0.003 . 1 . . . . 47 GLN HG3 . 7078 1 281 . 1 1 47 47 GLN HE21 H 1 7.581 0.003 . 2 . . . . 47 GLN HE21 . 7078 1 282 . 1 1 47 47 GLN HE22 H 1 6.707 0.003 . 2 . . . . 47 GLN HE22 . 7078 1 283 . 1 1 48 48 CYS H H 1 9.592 0.003 . 1 . . . . 48 CYS H . 7078 1 284 . 1 1 48 48 CYS HA H 1 5.529 0.003 . 1 . . . . 48 CYS HA . 7078 1 285 . 1 1 48 48 CYS HB2 H 1 2.809 0.005 . 2 . . . . 48 CYS HB2 . 7078 1 286 . 1 1 48 48 CYS HB3 H 1 2.524 0.004 . 2 . . . . 48 CYS HB3 . 7078 1 287 . 1 1 49 49 GLN H H 1 8.756 0.004 . 1 . . . . 49 GLN H . 7078 1 288 . 1 1 49 49 GLN HA H 1 4.763 0.004 . 1 . . . . 49 GLN HA . 7078 1 289 . 1 1 49 49 GLN HB2 H 1 2.211 0.006 . 2 . . . . 49 GLN HB2 . 7078 1 290 . 1 1 49 49 GLN HB3 H 1 2.175 0.007 . 2 . . . . 49 GLN HB3 . 7078 1 291 . 1 1 49 49 GLN HG2 H 1 1.870 0.005 . 1 . . . . 49 GLN HG2 . 7078 1 292 . 1 1 49 49 GLN HG3 H 1 1.870 0.005 . 1 . . . . 49 GLN HG3 . 7078 1 293 . 1 1 49 49 GLN HE21 H 1 7.231 0.003 . 2 . . . . 49 GLN HE21 . 7078 1 294 . 1 1 49 49 GLN HE22 H 1 6.748 0.003 . 2 . . . . 49 GLN HE22 . 7078 1 295 . 1 1 50 50 CYS H H 1 9.537 0.003 . 1 . . . . 50 CYS H . 7078 1 296 . 1 1 50 50 CYS HA H 1 5.273 0.003 . 1 . . . . 50 CYS HA . 7078 1 297 . 1 1 50 50 CYS HB2 H 1 3.207 0.003 . 2 . . . . 50 CYS HB2 . 7078 1 298 . 1 1 50 50 CYS HB3 H 1 3.171 0.003 . 2 . . . . 50 CYS HB3 . 7078 1 299 . 1 1 51 51 TYR H H 1 9.718 0.003 . 1 . . . . 51 TYR H . 7078 1 300 . 1 1 51 51 TYR HA H 1 4.497 0.003 . 1 . . . . 51 TYR HA . 7078 1 301 . 1 1 51 51 TYR HB2 H 1 3.333 0.004 . 2 . . . . 51 TYR HB2 . 7078 1 302 . 1 1 51 51 TYR HB3 H 1 2.786 0.008 . 2 . . . . 51 TYR HB3 . 7078 1 303 . 1 1 51 51 TYR HD1 H 1 7.052 0.003 . 1 . . . . 51 TYR HD1 . 7078 1 304 . 1 1 51 51 TYR HD2 H 1 7.052 0.003 . 1 . . . . 51 TYR HD2 . 7078 1 305 . 1 1 51 51 TYR HE1 H 1 6.714 0.004 . 1 . . . . 51 TYR HE1 . 7078 1 306 . 1 1 51 51 TYR HE2 H 1 6.714 0.004 . 1 . . . . 51 TYR HE2 . 7078 1 307 . 1 1 52 52 ASP H H 1 7.629 0.003 . 1 . . . . 52 ASP H . 7078 1 308 . 1 1 52 52 ASP HA H 1 4.416 0.003 . 1 . . . . 52 ASP HA . 7078 1 309 . 1 1 52 52 ASP HB2 H 1 2.706 0.003 . 2 . . . . 52 ASP HB2 . 7078 1 310 . 1 1 52 52 ASP HB3 H 1 2.571 0.005 . 2 . . . . 52 ASP HB3 . 7078 1 311 . 1 1 53 53 THR H H 1 8.363 0.003 . 1 . . . . 53 THR H . 7078 1 312 . 1 1 53 53 THR HA H 1 5.077 0.003 . 1 . . . . 53 THR HA . 7078 1 313 . 1 1 53 53 THR HB H 1 3.985 0.003 . 1 . . . . 53 THR HB . 7078 1 314 . 1 1 53 53 THR HG21 H 1 1.033 0.003 . 1 . . . . 53 THR HG2 . 7078 1 315 . 1 1 53 53 THR HG22 H 1 1.033 0.003 . 1 . . . . 53 THR HG2 . 7078 1 316 . 1 1 53 53 THR HG23 H 1 1.033 0.003 . 1 . . . . 53 THR HG2 . 7078 1 317 . 1 1 54 54 HIS H H 1 8.503 0.003 . 1 . . . . 54 HIS H . 7078 1 318 . 1 1 54 54 HIS HA H 1 4.763 0.005 . 1 . . . . 54 HIS HA . 7078 1 319 . 1 1 54 54 HIS HB2 H 1 2.348 0.005 . 1 . . . . 54 HIS HB2 . 7078 1 320 . 1 1 54 54 HIS HB3 H 1 2.348 0.005 . 1 . . . . 54 HIS HB3 . 7078 1 321 . 1 1 54 54 HIS HD2 H 1 7.116 0.003 . 1 . . . . 54 HIS HD2 . 7078 1 322 . 1 1 54 54 HIS HE1 H 1 8.750 0.003 . 1 . . . . 54 HIS HE1 . 7078 1 323 . 1 1 55 55 LYS H H 1 8.823 0.004 . 1 . . . . 55 LYS H . 7078 1 324 . 1 1 55 55 LYS HA H 1 4.652 0.003 . 1 . . . . 55 LYS HA . 7078 1 325 . 1 1 55 55 LYS HB2 H 1 2.019 0.003 . 2 . . . . 55 LYS HB2 . 7078 1 326 . 1 1 55 55 LYS HB3 H 1 1.778 0.005 . 2 . . . . 55 LYS HB3 . 7078 1 327 . 1 1 55 55 LYS HG2 H 1 1.505 0.003 . 1 . . . . 55 LYS HG2 . 7078 1 328 . 1 1 55 55 LYS HG3 H 1 1.505 0.003 . 1 . . . . 55 LYS HG3 . 7078 1 329 . 1 1 55 55 LYS HD2 H 1 1.718 0.004 . 1 . . . . 55 LYS HD2 . 7078 1 330 . 1 1 55 55 LYS HD3 H 1 1.718 0.004 . 1 . . . . 55 LYS HD3 . 7078 1 331 . 1 1 55 55 LYS HE2 H 1 2.966 0.003 . 1 . . . . 55 LYS HE2 . 7078 1 332 . 1 1 55 55 LYS HE3 H 1 2.966 0.003 . 1 . . . . 55 LYS HE3 . 7078 1 333 . 1 1 55 55 LYS HZ1 H 1 7.582 0.003 . 1 . . . . 55 LYS HZ . 7078 1 334 . 1 1 55 55 LYS HZ2 H 1 7.582 0.003 . 1 . . . . 55 LYS HZ . 7078 1 335 . 1 1 55 55 LYS HZ3 H 1 7.582 0.003 . 1 . . . . 55 LYS HZ . 7078 1 336 . 1 1 56 56 PHE H H 1 6.481 0.004 . 1 . . . . 56 PHE H . 7078 1 337 . 1 1 56 56 PHE HA H 1 4.766 0.003 . 1 . . . . 56 PHE HA . 7078 1 338 . 1 1 56 56 PHE HB2 H 1 2.983 0.003 . 1 . . . . 56 PHE HB2 . 7078 1 339 . 1 1 56 56 PHE HB3 H 1 2.983 0.003 . 1 . . . . 56 PHE HB3 . 7078 1 340 . 1 1 56 56 PHE HD1 H 1 6.707 0.004 . 1 . . . . 56 PHE HD1 . 7078 1 341 . 1 1 56 56 PHE HD2 H 1 6.707 0.004 . 1 . . . . 56 PHE HD2 . 7078 1 342 . 1 1 56 56 PHE HE1 H 1 6.866 0.003 . 1 . . . . 56 PHE HE1 . 7078 1 343 . 1 1 56 56 PHE HE2 H 1 6.866 0.003 . 1 . . . . 56 PHE HE2 . 7078 1 344 . 1 1 56 56 PHE HZ H 1 6.958 0.004 . 1 . . . . 56 PHE HZ . 7078 1 345 . 1 1 57 57 CYS H H 1 8.836 0.006 . 1 . . . . 57 CYS H . 7078 1 346 . 1 1 57 57 CYS HA H 1 4.529 0.003 . 1 . . . . 57 CYS HA . 7078 1 347 . 1 1 57 57 CYS HB2 H 1 3.167 0.004 . 2 . . . . 57 CYS HB2 . 7078 1 348 . 1 1 57 57 CYS HB3 H 1 2.828 0.003 . 2 . . . . 57 CYS HB3 . 7078 1 349 . 1 1 58 58 TYR H H 1 8.249 0.003 . 1 . . . . 58 TYR H . 7078 1 350 . 1 1 58 58 TYR HA H 1 4.573 0.003 . 1 . . . . 58 TYR HA . 7078 1 351 . 1 1 58 58 TYR HB2 H 1 3.098 0.003 . 2 . . . . 58 TYR HB2 . 7078 1 352 . 1 1 58 58 TYR HB3 H 1 2.352 0.003 . 2 . . . . 58 TYR HB3 . 7078 1 353 . 1 1 58 58 TYR HD1 H 1 7.027 0.003 . 1 . . . . 58 TYR HD1 . 7078 1 354 . 1 1 58 58 TYR HD2 H 1 7.027 0.003 . 1 . . . . 58 TYR HD2 . 7078 1 355 . 1 1 58 58 TYR HE1 H 1 6.643 0.003 . 1 . . . . 58 TYR HE1 . 7078 1 356 . 1 1 58 58 TYR HE2 H 1 6.643 0.003 . 1 . . . . 58 TYR HE2 . 7078 1 357 . 1 1 59 59 LYS H H 1 8.396 0.003 . 1 . . . . 59 LYS H . 7078 1 358 . 1 1 59 59 LYS HA H 1 4.215 0.006 . 1 . . . . 59 LYS HA . 7078 1 359 . 1 1 59 59 LYS HB2 H 1 1.872 0.003 . 2 . . . . 59 LYS HB2 . 7078 1 360 . 1 1 59 59 LYS HB3 H 1 1.853 0.003 . 2 . . . . 59 LYS HB3 . 7078 1 361 . 1 1 59 59 LYS HG2 H 1 1.486 0.003 . 2 . . . . 59 LYS HG2 . 7078 1 362 . 1 1 59 59 LYS HG3 H 1 1.427 0.003 . 2 . . . . 59 LYS HG3 . 7078 1 363 . 1 1 59 59 LYS HD2 H 1 1.667 0.003 . 1 . . . . 59 LYS HD2 . 7078 1 364 . 1 1 59 59 LYS HD3 H 1 1.667 0.003 . 1 . . . . 59 LYS HD3 . 7078 1 365 . 1 1 59 59 LYS HE2 H 1 2.968 0.009 . 1 . . . . 59 LYS HE2 . 7078 1 366 . 1 1 59 59 LYS HE3 H 1 2.968 0.009 . 1 . . . . 59 LYS HE3 . 7078 1 367 . 1 1 59 59 LYS HZ1 H 1 7.473 0.006 . 1 . . . . 59 LYS HZ . 7078 1 368 . 1 1 59 59 LYS HZ2 H 1 7.473 0.006 . 1 . . . . 59 LYS HZ . 7078 1 369 . 1 1 59 59 LYS HZ3 H 1 7.473 0.006 . 1 . . . . 59 LYS HZ . 7078 1 370 . 1 1 60 60 ALA H H 1 8.169 0.003 . 1 . . . . 60 ALA H . 7078 1 371 . 1 1 60 60 ALA HA H 1 4.525 0.003 . 1 . . . . 60 ALA HA . 7078 1 372 . 1 1 60 60 ALA HB1 H 1 1.421 0.003 . 1 . . . . 60 ALA HB . 7078 1 373 . 1 1 60 60 ALA HB2 H 1 1.421 0.003 . 1 . . . . 60 ALA HB . 7078 1 374 . 1 1 60 60 ALA HB3 H 1 1.421 0.003 . 1 . . . . 60 ALA HB . 7078 1 375 . 1 1 61 61 CYS H H 1 7.808 0.003 . 1 . . . . 61 CYS H . 7078 1 376 . 1 1 61 61 CYS HA H 1 4.391 0.003 . 1 . . . . 61 CYS HA . 7078 1 377 . 1 1 61 61 CYS HB2 H 1 3.054 0.003 . 1 . . . . 61 CYS HB2 . 7078 1 378 . 1 1 61 61 CYS HB3 H 1 3.054 0.003 . 1 . . . . 61 CYS HB3 . 7078 1 379 . 1 1 62 62 HIS H H 1 8.821 0.003 . 1 . . . . 62 HIS H . 7078 1 380 . 1 1 62 62 HIS HA H 1 4.659 0.004 . 1 . . . . 62 HIS HA . 7078 1 381 . 1 1 62 62 HIS HB2 H 1 3.253 0.003 . 2 . . . . 62 HIS HB2 . 7078 1 382 . 1 1 62 62 HIS HB3 H 1 3.133 0.004 . 2 . . . . 62 HIS HB3 . 7078 1 383 . 1 1 62 62 HIS HD2 H 1 7.280 0.008 . 1 . . . . 62 HIS HD2 . 7078 1 384 . 1 1 62 62 HIS HE1 H 1 8.569 0.003 . 1 . . . . 62 HIS HE1 . 7078 1 385 . 1 1 63 63 ASN H H 1 8.574 0.003 . 1 . . . . 63 ASN H . 7078 1 386 . 1 1 63 63 ASN HA H 1 4.665 0.003 . 1 . . . . 63 ASN HA . 7078 1 387 . 1 1 63 63 ASN HB2 H 1 2.830 0.003 . 2 . . . . 63 ASN HB2 . 7078 1 388 . 1 1 63 63 ASN HB3 H 1 2.741 0.003 . 2 . . . . 63 ASN HB3 . 7078 1 389 . 1 1 63 63 ASN HD21 H 1 7.590 0.003 . 2 . . . . 63 ASN HD21 . 7078 1 390 . 1 1 63 63 ASN HD22 H 1 6.891 0.003 . 2 . . . . 63 ASN HD22 . 7078 1 391 . 1 1 64 64 SER H H 1 8.349 0.003 . 1 . . . . 64 SER H . 7078 1 392 . 1 1 64 64 SER HA H 1 4.388 0.003 . 1 . . . . 64 SER HA . 7078 1 393 . 1 1 64 64 SER HB2 H 1 3.861 0.003 . 1 . . . . 64 SER HB2 . 7078 1 394 . 1 1 64 64 SER HB3 H 1 3.861 0.003 . 1 . . . . 64 SER HB3 . 7078 1 395 . 1 1 65 65 GLU H H 1 8.329 0.006 . 1 . . . . 65 GLU H . 7078 1 396 . 1 1 65 65 GLU HA H 1 4.366 0.006 . 1 . . . . 65 GLU HA . 7078 1 397 . 1 1 65 65 GLU HB2 H 1 2.105 0.003 . 2 . . . . 65 GLU HB2 . 7078 1 398 . 1 1 65 65 GLU HB3 H 1 1.970 0.003 . 2 . . . . 65 GLU HB3 . 7078 1 399 . 1 1 65 65 GLU HG2 H 1 2.405 0.003 . 1 . . . . 65 GLU HG2 . 7078 1 400 . 1 1 65 65 GLU HG3 H 1 2.405 0.003 . 1 . . . . 65 GLU HG3 . 7078 1 401 . 1 1 66 66 ILE H H 1 8.049 0.003 . 1 . . . . 66 ILE H . 7078 1 402 . 1 1 66 66 ILE HA H 1 4.158 0.003 . 1 . . . . 66 ILE HA . 7078 1 403 . 1 1 66 66 ILE HB H 1 1.835 0.003 . 1 . . . . 66 ILE HB . 7078 1 404 . 1 1 66 66 ILE HG12 H 1 1.431 0.004 . 2 . . . . 66 ILE HG12 . 7078 1 405 . 1 1 66 66 ILE HG13 H 1 1.143 0.008 . 2 . . . . 66 ILE HG13 . 7078 1 406 . 1 1 66 66 ILE HG21 H 1 0.874 0.004 . 1 . . . . 66 ILE HG2 . 7078 1 407 . 1 1 66 66 ILE HG22 H 1 0.874 0.004 . 1 . . . . 66 ILE HG2 . 7078 1 408 . 1 1 66 66 ILE HG23 H 1 0.874 0.004 . 1 . . . . 66 ILE HG2 . 7078 1 409 . 1 1 66 66 ILE HD11 H 1 0.813 0.008 . 1 . . . . 66 ILE HD1 . 7078 1 410 . 1 1 66 66 ILE HD12 H 1 0.813 0.008 . 1 . . . . 66 ILE HD1 . 7078 1 411 . 1 1 66 66 ILE HD13 H 1 0.813 0.008 . 1 . . . . 66 ILE HD1 . 7078 1 412 . 1 1 67 67 GLU H H 1 8.195 0.004 . 1 . . . . 67 GLU H . 7078 1 413 . 1 1 67 67 GLU HA H 1 4.295 0.003 . 1 . . . . 67 GLU HA . 7078 1 414 . 1 1 67 67 GLU HB2 H 1 2.124 0.003 . 2 . . . . 67 GLU HB2 . 7078 1 415 . 1 1 67 67 GLU HB3 H 1 1.927 0.003 . 2 . . . . 67 GLU HB3 . 7078 1 416 . 1 1 67 67 GLU HG2 H 1 2.398 0.003 . 1 . . . . 67 GLU HG2 . 7078 1 417 . 1 1 67 67 GLU HG3 H 1 2.398 0.003 . 1 . . . . 67 GLU HG3 . 7078 1 stop_ save_