data_6180 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6180 _Entry.Title ; Solution structure of the 15th domain of LEKTI ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-04-15 _Entry.Accession_date 2004-04-15 _Entry.Last_release_date 2005-05-17 _Entry.Original_release_date 2005-05-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 Klaus Vitzithum . . . 6180 2 Paul Roesch . . . 6180 3 Ute Marx . C. . 6180 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6180 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 423 6180 '15N chemical shifts' 79 6180 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 . . 2005-05-17 2004-04-15 original author . 6180 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6179 'LEKTI Domain 15 short' 6180 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6180 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15366933 _Citation.Full_citation . _Citation.Title 'The Solution structure of a chimeric LEKTI domain reveals a chameleon sequence' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 35 _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 11238 _Citation.Page_last 11247 _Citation.Year 2004 _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 H. Tidow . . . 6180 1 2 T. Lauber . . . 6180 1 3 Klaus Vitzithum . . . 6180 1 4 C. Sommerhoff . P. . 6180 1 5 Paul Roesch . . . 6180 1 6 Ute Marx . C. . 6180 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Serine Proteinase Inhibitor' 6180 1 'Trypsin Inhibitor' 6180 1 Kazal 6180 1 LEKTI 6180 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_LEKTI_Domain_15 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_LEKTI_Domain_15 _Assembly.Entry_ID 6180 _Assembly.ID 1 _Assembly.Name 'LEKTI Domain 15' _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 6180 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 'LEKTI Domain 15' 1 $LEKTI_Domain_15 . . . native . . . . . 6180 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . 6180 1 2 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . 6180 1 3 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 60 60 SG . . . . . . . . . . 6180 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 1UVG . 'Lekti Domain 15' . . . . 6180 1 . EMBL CAB40839.1 . 'LEKTI precursor [Homo sapiens]' . . . '7.14 1064 97 97' 6180 1 . EMBL CAB96877.1 . 'serine protease inhibitor Kazal type 5[Homo sapiens]' . . . '7.14 1064 97 97' 6180 1 . REF NP_006837.1 . 'serine protease inhibitor, Kazal type,5; lymphoepithelial Kazal-type-related inhibitor [Homosapiens]' . . . '7.14 1064 97 97' 6180 1 . SWISS-PROT Q9NQ38 . 'ISK5_HUMAN Serine protease inhibitorKazal-type 5 precursor' . . . ; (Lympho-epithelial Kazal-typerelated inhibitor) (LEKTI) 1064 97 97 ; 6180 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'LEKTI Domain 15' system 6180 1 'LEKTI Domain 15' abbreviation 6180 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'serine proteinase inhibitor' 6180 1 Kazal-type 6180 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LEKTI_Domain_15 _Entity.Sf_category entity _Entity.Sf_framecode LEKTI_Domain_15 _Entity.Entry_ID 6180 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'LEKTI Domain 15' _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 ; GPDSEMCKDYRVLPRIGYLC PKDLKPVCGDDGQTYNNPCM LCHENLIRQTNTHIRSTGKC EESSTPGTTAASMPPSDE ; _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 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8569.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; contains additional Gly and Pro residue at the N-terminus compared to the native sequence. ; _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 1UVG . 'Solution Structure Of The 15th Domain Of Lekti' . . . . . 100.00 78 100.00 100.00 7.49e-39 . . . . 6180 1 . . PDB 1UVF . 'Solution Structure Of The Structured Part Of The 15th Domain Of Lekti' . . . . . 78.21 61 100.00 100.00 4.41e-29 . . . . 6180 1 . . BMRB 6179 . 'LEKTI Domain 15 short' . . . . . 78.21 61 100.00 100.00 4.41e-29 . . . . 6180 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'LEKTI Domain 15' common 6180 1 none variant 6180 1 'LEKTI Domain 15' abbreviation 6180 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 -2 GLY . 6180 1 2 -1 PRO . 6180 1 3 1 ASP . 6180 1 4 2 SER . 6180 1 5 3 GLU . 6180 1 6 4 MET . 6180 1 7 5 CYS . 6180 1 8 6 LYS . 6180 1 9 7 ASP . 6180 1 10 8 TYR . 6180 1 11 9 ARG . 6180 1 12 10 VAL . 6180 1 13 11 LEU . 6180 1 14 12 PRO . 6180 1 15 13 ARG . 6180 1 16 14 ILE . 6180 1 17 15 GLY . 6180 1 18 16 TYR . 6180 1 19 17 LEU . 6180 1 20 18 CYS . 6180 1 21 19 PRO . 6180 1 22 20 LYS . 6180 1 23 21 ASP . 6180 1 24 22 LEU . 6180 1 25 23 LYS . 6180 1 26 24 PRO . 6180 1 27 25 VAL . 6180 1 28 26 CYS . 6180 1 29 27 GLY . 6180 1 30 28 ASP . 6180 1 31 29 ASP . 6180 1 32 30 GLY . 6180 1 33 31 GLN . 6180 1 34 32 THR . 6180 1 35 33 TYR . 6180 1 36 34 ASN . 6180 1 37 35 ASN . 6180 1 38 36 PRO . 6180 1 39 37 CYS . 6180 1 40 38 MET . 6180 1 41 39 LEU . 6180 1 42 40 CYS . 6180 1 43 41 HIS . 6180 1 44 42 GLU . 6180 1 45 43 ASN . 6180 1 46 44 LEU . 6180 1 47 45 ILE . 6180 1 48 46 ARG . 6180 1 49 47 GLN . 6180 1 50 48 THR . 6180 1 51 49 ASN . 6180 1 52 50 THR . 6180 1 53 51 HIS . 6180 1 54 52 ILE . 6180 1 55 53 ARG . 6180 1 56 54 SER . 6180 1 57 55 THR . 6180 1 58 56 GLY . 6180 1 59 57 LYS . 6180 1 60 58 CYS . 6180 1 61 59 GLU . 6180 1 62 60 GLU . 6180 1 63 61 SER . 6180 1 64 62 SER . 6180 1 65 63 THR . 6180 1 66 64 PRO . 6180 1 67 65 GLY . 6180 1 68 66 THR . 6180 1 69 67 THR . 6180 1 70 68 ALA . 6180 1 71 69 ALA . 6180 1 72 70 SER . 6180 1 73 71 MET . 6180 1 74 72 PRO . 6180 1 75 73 PRO . 6180 1 76 74 SER . 6180 1 77 75 ASP . 6180 1 78 76 GLU . 6180 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 6180 1 . PRO 2 2 6180 1 . ASP 3 3 6180 1 . SER 4 4 6180 1 . GLU 5 5 6180 1 . MET 6 6 6180 1 . CYS 7 7 6180 1 . LYS 8 8 6180 1 . ASP 9 9 6180 1 . TYR 10 10 6180 1 . ARG 11 11 6180 1 . VAL 12 12 6180 1 . LEU 13 13 6180 1 . PRO 14 14 6180 1 . ARG 15 15 6180 1 . ILE 16 16 6180 1 . GLY 17 17 6180 1 . TYR 18 18 6180 1 . LEU 19 19 6180 1 . CYS 20 20 6180 1 . PRO 21 21 6180 1 . LYS 22 22 6180 1 . ASP 23 23 6180 1 . LEU 24 24 6180 1 . LYS 25 25 6180 1 . PRO 26 26 6180 1 . VAL 27 27 6180 1 . CYS 28 28 6180 1 . GLY 29 29 6180 1 . ASP 30 30 6180 1 . ASP 31 31 6180 1 . GLY 32 32 6180 1 . GLN 33 33 6180 1 . THR 34 34 6180 1 . TYR 35 35 6180 1 . ASN 36 36 6180 1 . ASN 37 37 6180 1 . PRO 38 38 6180 1 . CYS 39 39 6180 1 . MET 40 40 6180 1 . LEU 41 41 6180 1 . CYS 42 42 6180 1 . HIS 43 43 6180 1 . GLU 44 44 6180 1 . ASN 45 45 6180 1 . LEU 46 46 6180 1 . ILE 47 47 6180 1 . ARG 48 48 6180 1 . GLN 49 49 6180 1 . THR 50 50 6180 1 . ASN 51 51 6180 1 . THR 52 52 6180 1 . HIS 53 53 6180 1 . ILE 54 54 6180 1 . ARG 55 55 6180 1 . SER 56 56 6180 1 . THR 57 57 6180 1 . GLY 58 58 6180 1 . LYS 59 59 6180 1 . CYS 60 60 6180 1 . GLU 61 61 6180 1 . GLU 62 62 6180 1 . SER 63 63 6180 1 . SER 64 64 6180 1 . THR 65 65 6180 1 . PRO 66 66 6180 1 . GLY 67 67 6180 1 . THR 68 68 6180 1 . THR 69 69 6180 1 . ALA 70 70 6180 1 . ALA 71 71 6180 1 . SER 72 72 6180 1 . MET 73 73 6180 1 . PRO 74 74 6180 1 . PRO 75 75 6180 1 . SER 76 76 6180 1 . ASP 77 77 6180 1 . GLU 78 78 6180 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 6180 _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 $LEKTI_Domain_15 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . 'vaginal epithelium and human skin epidermis' . . . . . . . . . . . . . . . . 6180 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 6180 _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 $LEKTI_Domain_15 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli Origami DE3 . . . . . . . . . . . plasmid . . T7-Expressionsvector . . . . . . 6180 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6180 _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 'LEKTI Domain 15' [U-15N] . . 1 $LEKTI_Domain_15 . . 1.6 . . mM . . . . 6180 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6180 _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 'LEKTI Domain 15' . . . 1 $LEKTI_Domain_15 . . 2.3 . . mM . . . . 6180 2 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 6180 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.4 0.1 pH 6180 1 temperature 298 1 K 6180 1 'ionic strength' 50 . mM 6180 1 pressure 1 . atm 6180 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRview _Software.Sf_category software _Software.Sf_framecode NMRview _Software.Entry_ID 6180 _Software.ID 1 _Software.Name NMRview _Software.Version 5.0.4 _Software.Details . save_ save_NDEE _Software.Sf_category software _Software.Sf_framecode NDEE _Software.Entry_ID 6180 _Software.ID 2 _Software.Name NDEE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Spinup Inc.' 'Dortmund, Germany.' . 6180 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6180 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6180 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 600 . . . 6180 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 6180 _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-NOESY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6180 1 2 2D-TOCSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6180 1 3 2D-COESY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6180 1 4 1H,15N-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6180 1 5 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6180 1 6 3D-1H,1H,15-NOESY-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6180 1 7 3D-1H,1H,15N-TOCSY-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6180 1 8 3D-1H,15N,15N-HMQC-NOESY-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6180 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 6180 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6180 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6180 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6180 _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 $sample_1 . 6180 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 3 3 ASP H H 1 8.587 0.02 . 1 . . . . 1 . . . 6180 1 2 . 1 1 3 3 ASP HA H 1 4.604 0.02 . 1 . . . . 1 . . . 6180 1 3 . 1 1 3 3 ASP HB2 H 1 2.706 0.02 . 1 . . . . 1 . . . 6180 1 4 . 1 1 3 3 ASP N N 15 120.645 0.2 . 1 . . . . 1 . . . 6180 1 5 . 1 1 4 4 SER H H 1 8.275 0.02 . 1 . . . . 2 . . . 6180 1 6 . 1 1 4 4 SER HA H 1 4.382 0.02 . 1 . . . . 2 . . . 6180 1 7 . 1 1 4 4 SER HB3 H 1 3.888 0.02 . 1 . . . . 2 . . . 6180 1 8 . 1 1 4 4 SER N N 15 116.559 0.2 . 1 . . . . 2 . . . 6180 1 9 . 1 1 5 5 GLU H H 1 8.392 0.02 . 1 . . . . 3 . . . 6180 1 10 . 1 1 5 5 GLU HA H 1 4.200 0.02 . 1 . . . . 3 . . . 6180 1 11 . 1 1 5 5 GLU HB2 H 1 2.032 0.02 . 1 . . . . 3 . . . 6180 1 12 . 1 1 5 5 GLU HG2 H 1 2.286 0.02 . 1 . . . . 3 . . . 6180 1 13 . 1 1 5 5 GLU N N 15 122.418 0.2 . 1 . . . . 3 . . . 6180 1 14 . 1 1 6 6 MET H H 1 8.068 0.02 . 1 . . . . 4 . . . 6180 1 15 . 1 1 6 6 MET HA H 1 4.172 0.02 . 1 . . . . 4 . . . 6180 1 16 . 1 1 6 6 MET HB2 H 1 2.198 0.02 . 1 . . . . 4 . . . 6180 1 17 . 1 1 6 6 MET HG2 H 1 2.538 0.02 . 1 . . . . 4 . . . 6180 1 18 . 1 1 6 6 MET N N 15 118.770 0.2 . 1 . . . . 4 . . . 6180 1 19 . 1 1 7 7 CYS H H 1 8.023 0.02 . 1 . . . . 5 . . . 6180 1 20 . 1 1 7 7 CYS HA H 1 4.851 0.02 . 1 . . . . 5 . . . 6180 1 21 . 1 1 7 7 CYS HB2 H 1 3.571 0.02 . 2 . . . . 5 . . . 6180 1 22 . 1 1 7 7 CYS HB3 H 1 2.939 0.02 . 2 . . . . 5 . . . 6180 1 23 . 1 1 7 7 CYS N N 15 114.537 0.2 . 1 . . . . 5 . . . 6180 1 24 . 1 1 8 8 LYS H H 1 7.445 0.02 . 1 . . . . 6 . . . 6180 1 25 . 1 1 8 8 LYS HA H 1 4.201 0.02 . 1 . . . . 6 . . . 6180 1 26 . 1 1 8 8 LYS HB2 H 1 1.909 0.02 . 1 . . . . 6 . . . 6180 1 27 . 1 1 8 8 LYS HG2 H 1 1.459 0.02 . 2 . . . . 6 . . . 6180 1 28 . 1 1 8 8 LYS HG3 H 1 1.370 0.02 . 2 . . . . 6 . . . 6180 1 29 . 1 1 8 8 LYS HD2 H 1 1.682 0.02 . 1 . . . . 6 . . . 6180 1 30 . 1 1 8 8 LYS HE2 H 1 2.950 0.02 . 1 . . . . 6 . . . 6180 1 31 . 1 1 8 8 LYS N N 15 119.411 0.2 . 1 . . . . 6 . . . 6180 1 32 . 1 1 9 9 ASP H H 1 8.014 0.02 . 1 . . . . 7 . . . 6180 1 33 . 1 1 9 9 ASP HA H 1 4.505 0.02 . 1 . . . . 7 . . . 6180 1 34 . 1 1 9 9 ASP HB2 H 1 2.430 0.02 . 2 . . . . 7 . . . 6180 1 35 . 1 1 9 9 ASP HB3 H 1 1.864 0.02 . 2 . . . . 7 . . . 6180 1 36 . 1 1 9 9 ASP N N 15 117.597 0.2 . 1 . . . . 7 . . . 6180 1 37 . 1 1 10 10 TYR H H 1 7.396 0.02 . 1 . . . . 8 . . . 6180 1 38 . 1 1 10 10 TYR HA H 1 5.015 0.02 . 1 . . . . 8 . . . 6180 1 39 . 1 1 10 10 TYR HB2 H 1 3.504 0.02 . 2 . . . . 8 . . . 6180 1 40 . 1 1 10 10 TYR HB3 H 1 2.962 0.02 . 2 . . . . 8 . . . 6180 1 41 . 1 1 10 10 TYR HD1 H 1 7.170 0.02 . 1 . . . . 8 . . . 6180 1 42 . 1 1 10 10 TYR HD2 H 1 7.090 0.02 . 1 . . . . 8 . . . 6180 1 43 . 1 1 10 10 TYR HE1 H 1 6.790 0.02 . 1 . . . . 8 . . . 6180 1 44 . 1 1 10 10 TYR HE2 H 1 6.820 0.02 . 1 . . . . 8 . . . 6180 1 45 . 1 1 10 10 TYR N N 15 119.489 0.2 . 1 . . . . 8 . . . 6180 1 46 . 1 1 11 11 ARG H H 1 9.171 0.02 . 1 . . . . 9 . . . 6180 1 47 . 1 1 11 11 ARG HA H 1 4.354 0.02 . 1 . . . . 9 . . . 6180 1 48 . 1 1 11 11 ARG HB2 H 1 1.864 0.02 . 1 . . . . 9 . . . 6180 1 49 . 1 1 11 11 ARG HG2 H 1 1.636 0.02 . 1 . . . . 9 . . . 6180 1 50 . 1 1 11 11 ARG HD3 H 1 3.249 0.02 . 1 . . . . 9 . . . 6180 1 51 . 1 1 11 11 ARG HE H 1 7.224 0.02 . 1 . . . . 9 . . . 6180 1 52 . 1 1 11 11 ARG N N 15 123.480 0.2 . 1 . . . . 9 . . . 6180 1 53 . 1 1 11 11 ARG NE N 15 84.718 0.2 . 1 . . . . 9 . . . 6180 1 54 . 1 1 12 12 VAL H H 1 8.081 0.02 . 1 . . . . 10 . . . 6180 1 55 . 1 1 12 12 VAL HA H 1 4.176 0.02 . 1 . . . . 10 . . . 6180 1 56 . 1 1 12 12 VAL HB H 1 1.312 0.02 . 1 . . . . 10 . . . 6180 1 57 . 1 1 12 12 VAL HG11 H 1 0.551 0.02 . 2 . . . . 10 . . . 6180 1 58 . 1 1 12 12 VAL HG12 H 1 0.551 0.02 . 2 . . . . 10 . . . 6180 1 59 . 1 1 12 12 VAL HG13 H 1 0.551 0.02 . 2 . . . . 10 . . . 6180 1 60 . 1 1 12 12 VAL HG21 H 1 0.182 0.02 . 2 . . . . 10 . . . 6180 1 61 . 1 1 12 12 VAL HG22 H 1 0.182 0.02 . 2 . . . . 10 . . . 6180 1 62 . 1 1 12 12 VAL HG23 H 1 0.182 0.02 . 2 . . . . 10 . . . 6180 1 63 . 1 1 12 12 VAL N N 15 121.801 0.2 . 1 . . . . 10 . . . 6180 1 64 . 1 1 13 13 LEU H H 1 8.577 0.02 . 1 . . . . 11 . . . 6180 1 65 . 1 1 13 13 LEU HA H 1 4.900 0.02 . 1 . . . . 11 . . . 6180 1 66 . 1 1 13 13 LEU HB2 H 1 1.549 0.02 . 1 . . . . 11 . . . 6180 1 67 . 1 1 13 13 LEU HG H 1 1.549 0.02 . 1 . . . . 11 . . . 6180 1 68 . 1 1 13 13 LEU HD11 H 1 0.901 0.02 . 1 . . . . 11 . . . 6180 1 69 . 1 1 13 13 LEU HD12 H 1 0.901 0.02 . 1 . . . . 11 . . . 6180 1 70 . 1 1 13 13 LEU HD13 H 1 0.901 0.02 . 1 . . . . 11 . . . 6180 1 71 . 1 1 13 13 LEU HD21 H 1 0.901 0.02 . 1 . . . . 11 . . . 6180 1 72 . 1 1 13 13 LEU HD22 H 1 0.901 0.02 . 1 . . . . 11 . . . 6180 1 73 . 1 1 13 13 LEU HD23 H 1 0.901 0.02 . 1 . . . . 11 . . . 6180 1 74 . 1 1 13 13 LEU N N 15 128.850 0.2 . 1 . . . . 11 . . . 6180 1 75 . 1 1 14 14 PRO HA H 1 4.225 0.02 . 1 . . . . 12 . . . 6180 1 76 . 1 1 14 14 PRO HB2 H 1 2.343 0.02 . 2 . . . . 12 . . . 6180 1 77 . 1 1 14 14 PRO HB3 H 1 2.000 0.02 . 2 . . . . 12 . . . 6180 1 78 . 1 1 14 14 PRO HG2 H 1 2.110 0.02 . 1 . . . . 12 . . . 6180 1 79 . 1 1 14 14 PRO HD2 H 1 3.880 0.02 . 2 . . . . 12 . . . 6180 1 80 . 1 1 14 14 PRO HD3 H 1 3.655 0.02 . 2 . . . . 12 . . . 6180 1 81 . 1 1 15 15 ARG H H 1 8.759 0.02 . 1 . . . . 13 . . . 6180 1 82 . 1 1 15 15 ARG HA H 1 3.828 0.02 . 1 . . . . 13 . . . 6180 1 83 . 1 1 15 15 ARG HB2 H 1 2.217 0.02 . 2 . . . . 13 . . . 6180 1 84 . 1 1 15 15 ARG HB3 H 1 2.017 0.02 . 2 . . . . 13 . . . 6180 1 85 . 1 1 15 15 ARG HG2 H 1 1.566 0.02 . 1 . . . . 13 . . . 6180 1 86 . 1 1 15 15 ARG HD3 H 1 3.210 0.02 . 1 . . . . 13 . . . 6180 1 87 . 1 1 15 15 ARG HE H 1 7.249 0.02 . 1 . . . . 13 . . . 6180 1 88 . 1 1 15 15 ARG N N 15 117.347 0.2 . 1 . . . . 13 . . . 6180 1 89 . 1 1 15 15 ARG NE N 15 84.259 0.2 . 1 . . . . 13 . . . 6180 1 90 . 1 1 16 16 ILE H H 1 8.295 0.02 . 1 . . . . 14 . . . 6180 1 91 . 1 1 16 16 ILE HA H 1 4.124 0.02 . 1 . . . . 14 . . . 6180 1 92 . 1 1 16 16 ILE HB H 1 1.709 0.02 . 1 . . . . 14 . . . 6180 1 93 . 1 1 16 16 ILE HG12 H 1 1.471 0.02 . 2 . . . . 14 . . . 6180 1 94 . 1 1 16 16 ILE HG13 H 1 1.119 0.02 . 2 . . . . 14 . . . 6180 1 95 . 1 1 16 16 ILE HG21 H 1 0.856 0.02 . 1 . . . . 14 . . . 6180 1 96 . 1 1 16 16 ILE HG22 H 1 0.856 0.02 . 1 . . . . 14 . . . 6180 1 97 . 1 1 16 16 ILE HG23 H 1 0.856 0.02 . 1 . . . . 14 . . . 6180 1 98 . 1 1 16 16 ILE HD11 H 1 0.856 0.02 . 1 . . . . 14 . . . 6180 1 99 . 1 1 16 16 ILE HD12 H 1 0.856 0.02 . 1 . . . . 14 . . . 6180 1 100 . 1 1 16 16 ILE HD13 H 1 0.856 0.02 . 1 . . . . 14 . . . 6180 1 101 . 1 1 16 16 ILE N N 15 119.747 0.2 . 1 . . . . 14 . . . 6180 1 102 . 1 1 17 17 GLY H H 1 8.164 0.02 . 1 . . . . 15 . . . 6180 1 103 . 1 1 17 17 GLY HA2 H 1 4.550 0.02 . 2 . . . . 15 . . . 6180 1 104 . 1 1 17 17 GLY HA3 H 1 3.532 0.02 . 2 . . . . 15 . . . 6180 1 105 . 1 1 17 17 GLY N N 15 108.362 0.2 . 1 . . . . 15 . . . 6180 1 106 . 1 1 18 18 TYR H H 1 9.545 0.02 . 1 . . . . 16 . . . 6180 1 107 . 1 1 18 18 TYR HA H 1 4.810 0.02 . 1 . . . . 16 . . . 6180 1 108 . 1 1 18 18 TYR HB2 H 1 2.930 0.02 . 2 . . . . 16 . . . 6180 1 109 . 1 1 18 18 TYR HB3 H 1 2.660 0.02 . 2 . . . . 16 . . . 6180 1 110 . 1 1 18 18 TYR HD1 H 1 7.080 0.02 . 3 . . . . 16 . . . 6180 1 111 . 1 1 18 18 TYR HE1 H 1 6.840 0.02 . 3 . . . . 16 . . . 6180 1 112 . 1 1 18 18 TYR N N 15 122.355 0.2 . 1 . . . . 16 . . . 6180 1 113 . 1 1 19 19 LEU H H 1 8.607 0.02 . 1 . . . . 17 . . . 6180 1 114 . 1 1 19 19 LEU HA H 1 4.535 0.02 . 1 . . . . 17 . . . 6180 1 115 . 1 1 19 19 LEU HB2 H 1 1.559 0.02 . 1 . . . . 17 . . . 6180 1 116 . 1 1 19 19 LEU HG H 1 1.559 0.02 . 1 . . . . 17 . . . 6180 1 117 . 1 1 19 19 LEU HD11 H 1 0.842 0.02 . 1 . . . . 17 . . . 6180 1 118 . 1 1 19 19 LEU HD12 H 1 0.842 0.02 . 1 . . . . 17 . . . 6180 1 119 . 1 1 19 19 LEU HD13 H 1 0.842 0.02 . 1 . . . . 17 . . . 6180 1 120 . 1 1 19 19 LEU HD21 H 1 0.842 0.02 . 1 . . . . 17 . . . 6180 1 121 . 1 1 19 19 LEU HD22 H 1 0.842 0.02 . 1 . . . . 17 . . . 6180 1 122 . 1 1 19 19 LEU HD23 H 1 0.842 0.02 . 1 . . . . 17 . . . 6180 1 123 . 1 1 19 19 LEU N N 15 124.619 0.2 . 1 . . . . 17 . . . 6180 1 124 . 1 1 20 20 CYS H H 1 8.138 0.02 . 1 . . . . 18 . . . 6180 1 125 . 1 1 20 20 CYS HA H 1 5.430 0.02 . 1 . . . . 18 . . . 6180 1 126 . 1 1 20 20 CYS HB2 H 1 2.911 0.02 . 2 . . . . 18 . . . 6180 1 127 . 1 1 20 20 CYS HB3 H 1 2.560 0.02 . 2 . . . . 18 . . . 6180 1 128 . 1 1 20 20 CYS N N 15 121.348 0.2 . 1 . . . . 18 . . . 6180 1 129 . 1 1 21 21 PRO HA H 1 4.660 0.02 . 1 . . . . 19 . . . 6180 1 130 . 1 1 21 21 PRO HB2 H 1 2.481 0.02 . 2 . . . . 19 . . . 6180 1 131 . 1 1 21 21 PRO HB3 H 1 2.084 0.02 . 2 . . . . 19 . . . 6180 1 132 . 1 1 21 21 PRO HG2 H 1 2.280 0.02 . 1 . . . . 19 . . . 6180 1 133 . 1 1 21 21 PRO HD2 H 1 4.000 0.02 . 2 . . . . 19 . . . 6180 1 134 . 1 1 21 21 PRO HD3 H 1 3.340 0.02 . 2 . . . . 19 . . . 6180 1 135 . 1 1 22 22 LYS H H 1 8.684 0.02 . 1 . . . . 20 . . . 6180 1 136 . 1 1 22 22 LYS HA H 1 4.192 0.02 . 1 . . . . 20 . . . 6180 1 137 . 1 1 22 22 LYS HB2 H 1 1.929 0.02 . 1 . . . . 20 . . . 6180 1 138 . 1 1 22 22 LYS HG2 H 1 1.452 0.02 . 1 . . . . 20 . . . 6180 1 139 . 1 1 22 22 LYS HD2 H 1 1.704 0.02 . 1 . . . . 20 . . . 6180 1 140 . 1 1 22 22 LYS HE2 H 1 2.997 0.02 . 1 . . . . 20 . . . 6180 1 141 . 1 1 22 22 LYS N N 15 119.009 0.2 . 1 . . . . 20 . . . 6180 1 142 . 1 1 23 23 ASP H H 1 7.602 0.02 . 1 . . . . 21 . . . 6180 1 143 . 1 1 23 23 ASP HA H 1 4.268 0.02 . 1 . . . . 21 . . . 6180 1 144 . 1 1 23 23 ASP HB2 H 1 2.445 0.02 . 1 . . . . 21 . . . 6180 1 145 . 1 1 23 23 ASP N N 15 117.644 0.2 . 1 . . . . 21 . . . 6180 1 146 . 1 1 24 24 LEU H H 1 8.607 0.02 . 1 . . . . 22 . . . 6180 1 147 . 1 1 24 24 LEU HA H 1 4.538 0.02 . 1 . . . . 22 . . . 6180 1 148 . 1 1 24 24 LEU HB2 H 1 1.647 0.02 . 1 . . . . 22 . . . 6180 1 149 . 1 1 24 24 LEU HG H 1 1.650 0.02 . 1 . . . . 22 . . . 6180 1 150 . 1 1 24 24 LEU HD11 H 1 0.920 0.02 . 1 . . . . 22 . . . 6180 1 151 . 1 1 24 24 LEU HD12 H 1 0.920 0.02 . 1 . . . . 22 . . . 6180 1 152 . 1 1 24 24 LEU HD13 H 1 0.920 0.02 . 1 . . . . 22 . . . 6180 1 153 . 1 1 24 24 LEU HD21 H 1 0.920 0.02 . 1 . . . . 22 . . . 6180 1 154 . 1 1 24 24 LEU HD22 H 1 0.920 0.02 . 1 . . . . 22 . . . 6180 1 155 . 1 1 24 24 LEU HD23 H 1 0.920 0.02 . 1 . . . . 22 . . . 6180 1 156 . 1 1 24 24 LEU N N 15 124.792 0.2 . 1 . . . . 22 . . . 6180 1 157 . 1 1 25 25 LYS H H 1 8.877 0.02 . 1 . . . . 23 . . . 6180 1 158 . 1 1 25 25 LYS HA H 1 4.618 0.02 . 1 . . . . 23 . . . 6180 1 159 . 1 1 25 25 LYS HB2 H 1 1.897 0.02 . 1 . . . . 23 . . . 6180 1 160 . 1 1 25 25 LYS HG2 H 1 1.406 0.02 . 1 . . . . 23 . . . 6180 1 161 . 1 1 25 25 LYS HD2 H 1 1.690 0.02 . 1 . . . . 23 . . . 6180 1 162 . 1 1 25 25 LYS HE2 H 1 3.030 0.02 . 1 . . . . 23 . . . 6180 1 163 . 1 1 25 25 LYS N N 15 128.318 0.2 . 1 . . . . 23 . . . 6180 1 164 . 1 1 26 26 PRO HA H 1 4.680 0.02 . 1 . . . . 24 . . . 6180 1 165 . 1 1 26 26 PRO HB2 H 1 2.074 0.02 . 2 . . . . 24 . . . 6180 1 166 . 1 1 26 26 PRO HB3 H 1 1.481 0.02 . 2 . . . . 24 . . . 6180 1 167 . 1 1 26 26 PRO HG2 H 1 1.904 0.02 . 1 . . . . 24 . . . 6180 1 168 . 1 1 26 26 PRO HD2 H 1 3.624 0.02 . 2 . . . . 24 . . . 6180 1 169 . 1 1 26 26 PRO HD3 H 1 3.369 0.02 . 2 . . . . 24 . . . 6180 1 170 . 1 1 27 27 VAL H H 1 8.511 0.02 . 1 . . . . 25 . . . 6180 1 171 . 1 1 27 27 VAL HA H 1 4.759 0.02 . 1 . . . . 25 . . . 6180 1 172 . 1 1 27 27 VAL HB H 1 2.179 0.02 . 1 . . . . 25 . . . 6180 1 173 . 1 1 27 27 VAL HG11 H 1 1.044 0.02 . 2 . . . . 25 . . . 6180 1 174 . 1 1 27 27 VAL HG12 H 1 1.044 0.02 . 2 . . . . 25 . . . 6180 1 175 . 1 1 27 27 VAL HG13 H 1 1.044 0.02 . 2 . . . . 25 . . . 6180 1 176 . 1 1 27 27 VAL HG21 H 1 0.675 0.02 . 2 . . . . 25 . . . 6180 1 177 . 1 1 27 27 VAL HG22 H 1 0.675 0.02 . 2 . . . . 25 . . . 6180 1 178 . 1 1 27 27 VAL HG23 H 1 0.675 0.02 . 2 . . . . 25 . . . 6180 1 179 . 1 1 27 27 VAL N N 15 111.573 0.2 . 1 . . . . 25 . . . 6180 1 180 . 1 1 28 28 CYS H H 1 8.869 0.02 . 1 . . . . 26 . . . 6180 1 181 . 1 1 28 28 CYS HA H 1 5.328 0.02 . 1 . . . . 26 . . . 6180 1 182 . 1 1 28 28 CYS HB2 H 1 3.118 0.02 . 2 . . . . 26 . . . 6180 1 183 . 1 1 28 28 CYS HB3 H 1 2.682 0.02 . 2 . . . . 26 . . . 6180 1 184 . 1 1 28 28 CYS N N 15 121.561 0.2 . 1 . . . . 26 . . . 6180 1 185 . 1 1 29 29 GLY H H 1 9.822 0.02 . 1 . . . . 27 . . . 6180 1 186 . 1 1 29 29 GLY HA2 H 1 4.777 0.02 . 2 . . . . 27 . . . 6180 1 187 . 1 1 29 29 GLY HA3 H 1 4.215 0.02 . 2 . . . . 27 . . . 6180 1 188 . 1 1 29 29 GLY N N 15 116.035 0.2 . 1 . . . . 27 . . . 6180 1 189 . 1 1 30 30 ASP H H 1 9.138 0.02 . 1 . . . . 28 . . . 6180 1 190 . 1 1 30 30 ASP HA H 1 4.407 0.02 . 1 . . . . 28 . . . 6180 1 191 . 1 1 30 30 ASP HB2 H 1 3.124 0.02 . 2 . . . . 28 . . . 6180 1 192 . 1 1 30 30 ASP HB3 H 1 2.504 0.02 . 2 . . . . 28 . . . 6180 1 193 . 1 1 30 30 ASP N N 15 120.715 0.2 . 1 . . . . 28 . . . 6180 1 194 . 1 1 31 31 ASP H H 1 8.384 0.02 . 1 . . . . 29 . . . 6180 1 195 . 1 1 31 31 ASP HA H 1 4.539 0.02 . 1 . . . . 29 . . . 6180 1 196 . 1 1 31 31 ASP HB2 H 1 3.084 0.02 . 2 . . . . 29 . . . 6180 1 197 . 1 1 31 31 ASP HB3 H 1 2.730 0.02 . 2 . . . . 29 . . . 6180 1 198 . 1 1 31 31 ASP N N 15 117.211 0.2 . 1 . . . . 29 . . . 6180 1 199 . 1 1 32 32 GLY H H 1 8.515 0.02 . 1 . . . . 30 . . . 6180 1 200 . 1 1 32 32 GLY HA2 H 1 4.100 0.02 . 2 . . . . 30 . . . 6180 1 201 . 1 1 32 32 GLY HA3 H 1 3.744 0.02 . 2 . . . . 30 . . . 6180 1 202 . 1 1 32 32 GLY N N 15 109.346 0.2 . 1 . . . . 30 . . . 6180 1 203 . 1 1 33 33 GLN H H 1 7.933 0.02 . 1 . . . . 31 . . . 6180 1 204 . 1 1 33 33 GLN HA H 1 4.466 0.02 . 1 . . . . 31 . . . 6180 1 205 . 1 1 33 33 GLN HB2 H 1 1.733 0.02 . 1 . . . . 31 . . . 6180 1 206 . 1 1 33 33 GLN HG3 H 1 1.969 0.02 . 1 . . . . 31 . . . 6180 1 207 . 1 1 33 33 GLN HE21 H 1 7.221 0.02 . 2 . . . . 31 . . . 6180 1 208 . 1 1 33 33 GLN HE22 H 1 6.764 0.02 . 2 . . . . 31 . . . 6180 1 209 . 1 1 33 33 GLN N N 15 120.025 0.2 . 1 . . . . 31 . . . 6180 1 210 . 1 1 33 33 GLN NE2 N 15 112.507 0.2 . 1 . . . . 31 . . . 6180 1 211 . 1 1 34 34 THR H H 1 8.420 0.02 . 1 . . . . 32 . . . 6180 1 212 . 1 1 34 34 THR HA H 1 4.955 0.02 . 1 . . . . 32 . . . 6180 1 213 . 1 1 34 34 THR HB H 1 3.961 0.02 . 1 . . . . 32 . . . 6180 1 214 . 1 1 34 34 THR HG21 H 1 1.165 0.02 . 1 . . . . 32 . . . 6180 1 215 . 1 1 34 34 THR HG22 H 1 1.165 0.02 . 1 . . . . 32 . . . 6180 1 216 . 1 1 34 34 THR HG23 H 1 1.165 0.02 . 1 . . . . 32 . . . 6180 1 217 . 1 1 34 34 THR N N 15 121.586 0.2 . 1 . . . . 32 . . . 6180 1 218 . 1 1 35 35 TYR H H 1 9.423 0.02 . 1 . . . . 33 . . . 6180 1 219 . 1 1 35 35 TYR HA H 1 4.542 0.02 . 1 . . . . 33 . . . 6180 1 220 . 1 1 35 35 TYR HB2 H 1 2.729 0.02 . 2 . . . . 33 . . . 6180 1 221 . 1 1 35 35 TYR HB3 H 1 2.542 0.02 . 2 . . . . 33 . . . 6180 1 222 . 1 1 35 35 TYR HD1 H 1 8.500 0.02 . 3 . . . . 33 . . . 6180 1 223 . 1 1 35 35 TYR HE1 H 1 6.850 0.02 . 3 . . . . 33 . . . 6180 1 224 . 1 1 35 35 TYR N N 15 127.474 0.2 . 1 . . . . 33 . . . 6180 1 225 . 1 1 36 36 ASN H H 1 9.151 0.02 . 1 . . . . 34 . . . 6180 1 226 . 1 1 36 36 ASN HA H 1 4.210 0.02 . 1 . . . . 34 . . . 6180 1 227 . 1 1 36 36 ASN HB2 H 1 2.772 0.02 . 1 . . . . 34 . . . 6180 1 228 . 1 1 36 36 ASN HD21 H 1 7.445 0.02 . 2 . . . . 34 . . . 6180 1 229 . 1 1 36 36 ASN HD22 H 1 6.832 0.02 . 2 . . . . 34 . . . 6180 1 230 . 1 1 36 36 ASN N N 15 120.715 0.2 . 1 . . . . 34 . . . 6180 1 231 . 1 1 36 36 ASN ND2 N 15 110.319 0.2 . 1 . . . . 34 . . . 6180 1 232 . 1 1 37 37 ASN H H 1 7.456 0.02 . 1 . . . . 35 . . . 6180 1 233 . 1 1 37 37 ASN HA H 1 5.157 0.02 . 1 . . . . 35 . . . 6180 1 234 . 1 1 37 37 ASN HB2 H 1 3.360 0.02 . 2 . . . . 35 . . . 6180 1 235 . 1 1 37 37 ASN HB3 H 1 3.036 0.02 . 2 . . . . 35 . . . 6180 1 236 . 1 1 37 37 ASN HD21 H 1 7.934 0.02 . 2 . . . . 35 . . . 6180 1 237 . 1 1 37 37 ASN HD22 H 1 6.370 0.02 . 2 . . . . 35 . . . 6180 1 238 . 1 1 37 37 ASN N N 15 107.038 0.2 . 1 . . . . 35 . . . 6180 1 239 . 1 1 37 37 ASN ND2 N 15 113.850 0.2 . 1 . . . . 35 . . . 6180 1 240 . 1 1 38 38 PRO HA H 1 4.008 0.02 . 1 . . . . 36 . . . 6180 1 241 . 1 1 38 38 PRO HB2 H 1 2.497 0.02 . 2 . . . . 36 . . . 6180 1 242 . 1 1 38 38 PRO HB3 H 1 2.222 0.02 . 2 . . . . 36 . . . 6180 1 243 . 1 1 38 38 PRO HG2 H 1 2.300 0.02 . 1 . . . . 36 . . . 6180 1 244 . 1 1 38 38 PRO HD2 H 1 4.179 0.02 . 2 . . . . 36 . . . 6180 1 245 . 1 1 38 38 PRO HD3 H 1 3.900 0.02 . 2 . . . . 36 . . . 6180 1 246 . 1 1 39 39 CYS H H 1 7.563 0.02 . 1 . . . . 37 . . . 6180 1 247 . 1 1 39 39 CYS HA H 1 3.189 0.02 . 1 . . . . 37 . . . 6180 1 248 . 1 1 39 39 CYS HB2 H 1 2.726 0.02 . 2 . . . . 37 . . . 6180 1 249 . 1 1 39 39 CYS HB3 H 1 0.873 0.02 . 2 . . . . 37 . . . 6180 1 250 . 1 1 39 39 CYS N N 15 115.586 0.2 . 1 . . . . 37 . . . 6180 1 251 . 1 1 40 40 MET H H 1 7.913 0.02 . 1 . . . . 38 . . . 6180 1 252 . 1 1 40 40 MET HA H 1 4.293 0.02 . 1 . . . . 38 . . . 6180 1 253 . 1 1 40 40 MET HB2 H 1 2.432 0.02 . 2 . . . . 38 . . . 6180 1 254 . 1 1 40 40 MET HB3 H 1 2.205 0.02 . 2 . . . . 38 . . . 6180 1 255 . 1 1 40 40 MET HG2 H 1 2.718 0.02 . 1 . . . . 38 . . . 6180 1 256 . 1 1 40 40 MET N N 15 118.351 0.2 . 1 . . . . 38 . . . 6180 1 257 . 1 1 41 41 LEU H H 1 6.907 0.02 . 1 . . . . 39 . . . 6180 1 258 . 1 1 41 41 LEU HA H 1 3.605 0.02 . 1 . . . . 39 . . . 6180 1 259 . 1 1 41 41 LEU HB2 H 1 1.776 0.02 . 2 . . . . 39 . . . 6180 1 260 . 1 1 41 41 LEU HB3 H 1 0.450 0.02 . 2 . . . . 39 . . . 6180 1 261 . 1 1 41 41 LEU HG H 1 0.912 0.02 . 1 . . . . 39 . . . 6180 1 262 . 1 1 41 41 LEU HD11 H 1 0.445 0.02 . 2 . . . . 39 . . . 6180 1 263 . 1 1 41 41 LEU HD12 H 1 0.445 0.02 . 2 . . . . 39 . . . 6180 1 264 . 1 1 41 41 LEU HD13 H 1 0.445 0.02 . 2 . . . . 39 . . . 6180 1 265 . 1 1 41 41 LEU N N 15 121.877 0.2 . 1 . . . . 39 . . . 6180 1 266 . 1 1 41 41 LEU HD21 H 1 -0.025 0.2 . 2 . . . . 39 . . . 6180 1 267 . 1 1 41 41 LEU HD22 H 1 -0.025 0.2 . 2 . . . . 39 . . . 6180 1 268 . 1 1 41 41 LEU HD23 H 1 -0.025 0.2 . 2 . . . . 39 . . . 6180 1 269 . 1 1 42 42 CYS H H 1 7.706 0.02 . 1 . . . . 40 . . . 6180 1 270 . 1 1 42 42 CYS HA H 1 3.909 0.02 . 1 . . . . 40 . . . 6180 1 271 . 1 1 42 42 CYS HB2 H 1 3.137 0.02 . 2 . . . . 40 . . . 6180 1 272 . 1 1 42 42 CYS HB3 H 1 2.034 0.02 . 2 . . . . 40 . . . 6180 1 273 . 1 1 42 42 CYS N N 15 118.988 0.2 . 1 . . . . 40 . . . 6180 1 274 . 1 1 43 43 HIS H H 1 8.645 0.02 . 1 . . . . 41 . . . 6180 1 275 . 1 1 43 43 HIS HA H 1 4.385 0.02 . 1 . . . . 41 . . . 6180 1 276 . 1 1 43 43 HIS HB2 H 1 3.420 0.02 . 2 . . . . 41 . . . 6180 1 277 . 1 1 43 43 HIS HB3 H 1 3.127 0.02 . 2 . . . . 41 . . . 6180 1 278 . 1 1 43 43 HIS HD2 H 1 8.306 0.02 . 1 . . . . 41 . . . 6180 1 279 . 1 1 43 43 HIS HE1 H 1 7.101 0.02 . 1 . . . . 41 . . . 6180 1 280 . 1 1 43 43 HIS N N 15 119.632 0.2 . 1 . . . . 41 . . . 6180 1 281 . 1 1 44 44 GLU H H 1 8.300 0.02 . 1 . . . . 42 . . . 6180 1 282 . 1 1 44 44 GLU HA H 1 4.084 0.02 . 1 . . . . 42 . . . 6180 1 283 . 1 1 44 44 GLU HB2 H 1 2.130 0.02 . 1 . . . . 42 . . . 6180 1 284 . 1 1 44 44 GLU HG2 H 1 2.782 0.02 . 2 . . . . 42 . . . 6180 1 285 . 1 1 44 44 GLU HG3 H 1 2.458 0.02 . 2 . . . . 42 . . . 6180 1 286 . 1 1 44 44 GLU N N 15 119.286 0.2 . 1 . . . . 42 . . . 6180 1 287 . 1 1 45 45 ASN H H 1 8.464 0.02 . 1 . . . . 43 . . . 6180 1 288 . 1 1 45 45 ASN HA H 1 4.549 0.02 . 1 . . . . 43 . . . 6180 1 289 . 1 1 45 45 ASN HB2 H 1 2.799 0.02 . 1 . . . . 43 . . . 6180 1 290 . 1 1 45 45 ASN HD21 H 1 7.672 0.02 . 2 . . . . 43 . . . 6180 1 291 . 1 1 45 45 ASN HD22 H 1 7.391 0.02 . 2 . . . . 43 . . . 6180 1 292 . 1 1 45 45 ASN N N 15 116.223 0.2 . 1 . . . . 43 . . . 6180 1 293 . 1 1 45 45 ASN ND2 N 15 111.298 0.2 . 1 . . . . 43 . . . 6180 1 294 . 1 1 46 46 LEU H H 1 7.675 0.02 . 1 . . . . 44 . . . 6180 1 295 . 1 1 46 46 LEU HA H 1 4.265 0.02 . 1 . . . . 44 . . . 6180 1 296 . 1 1 46 46 LEU HB2 H 1 2.252 0.02 . 2 . . . . 44 . . . 6180 1 297 . 1 1 46 46 LEU HB3 H 1 1.847 0.02 . 2 . . . . 44 . . . 6180 1 298 . 1 1 46 46 LEU HG H 1 1.559 0.02 . 1 . . . . 44 . . . 6180 1 299 . 1 1 46 46 LEU HD11 H 1 0.939 0.02 . 1 . . . . 44 . . . 6180 1 300 . 1 1 46 46 LEU HD12 H 1 0.939 0.02 . 1 . . . . 44 . . . 6180 1 301 . 1 1 46 46 LEU HD13 H 1 0.939 0.02 . 1 . . . . 44 . . . 6180 1 302 . 1 1 46 46 LEU HD21 H 1 0.939 0.02 . 1 . . . . 44 . . . 6180 1 303 . 1 1 46 46 LEU HD22 H 1 0.939 0.02 . 1 . . . . 44 . . . 6180 1 304 . 1 1 46 46 LEU HD23 H 1 0.939 0.02 . 1 . . . . 44 . . . 6180 1 305 . 1 1 46 46 LEU N N 15 120.645 0.2 . 1 . . . . 44 . . . 6180 1 306 . 1 1 47 47 ILE H H 1 8.161 0.02 . 1 . . . . 45 . . . 6180 1 307 . 1 1 47 47 ILE HA H 1 3.907 0.02 . 1 . . . . 45 . . . 6180 1 308 . 1 1 47 47 ILE HB H 1 1.906 0.02 . 1 . . . . 45 . . . 6180 1 309 . 1 1 47 47 ILE HG12 H 1 1.266 0.02 . 1 . . . . 45 . . . 6180 1 310 . 1 1 47 47 ILE HG21 H 1 0.815 0.02 . 1 . . . . 45 . . . 6180 1 311 . 1 1 47 47 ILE HG22 H 1 0.815 0.02 . 1 . . . . 45 . . . 6180 1 312 . 1 1 47 47 ILE HG23 H 1 0.815 0.02 . 1 . . . . 45 . . . 6180 1 313 . 1 1 47 47 ILE HD11 H 1 0.815 0.02 . 1 . . . . 45 . . . 6180 1 314 . 1 1 47 47 ILE HD12 H 1 0.815 0.02 . 1 . . . . 45 . . . 6180 1 315 . 1 1 47 47 ILE HD13 H 1 0.815 0.02 . 1 . . . . 45 . . . 6180 1 316 . 1 1 47 47 ILE N N 15 116.799 0.2 . 1 . . . . 45 . . . 6180 1 317 . 1 1 48 48 ARG H H 1 8.593 0.02 . 1 . . . . 46 . . . 6180 1 318 . 1 1 48 48 ARG HA H 1 4.326 0.02 . 1 . . . . 46 . . . 6180 1 319 . 1 1 48 48 ARG HB2 H 1 1.968 0.02 . 1 . . . . 46 . . . 6180 1 320 . 1 1 48 48 ARG HG2 H 1 1.719 0.02 . 1 . . . . 46 . . . 6180 1 321 . 1 1 48 48 ARG HD2 H 1 3.190 0.02 . 2 . . . . 46 . . . 6180 1 322 . 1 1 48 48 ARG HD3 H 1 3.320 0.02 . 2 . . . . 46 . . . 6180 1 323 . 1 1 48 48 ARG HE H 1 7.296 0.02 . 1 . . . . 46 . . . 6180 1 324 . 1 1 48 48 ARG N N 15 117.616 0.2 . 1 . . . . 46 . . . 6180 1 325 . 1 1 48 48 ARG NE N 15 85.297 0.2 . 1 . . . . 46 . . . 6180 1 326 . 1 1 49 49 GLN H H 1 7.767 0.02 . 1 . . . . 47 . . . 6180 1 327 . 1 1 49 49 GLN HA H 1 4.113 0.02 . 1 . . . . 47 . . . 6180 1 328 . 1 1 49 49 GLN HB2 H 1 2.335 0.02 . 1 . . . . 47 . . . 6180 1 329 . 1 1 49 49 GLN HG2 H 1 2.335 0.02 . 1 . . . . 47 . . . 6180 1 330 . 1 1 49 49 GLN HE21 H 1 7.710 0.02 . 2 . . . . 47 . . . 6180 1 331 . 1 1 49 49 GLN HE22 H 1 6.883 0.02 . 2 . . . . 47 . . . 6180 1 332 . 1 1 49 49 GLN N N 15 115.331 0.2 . 1 . . . . 47 . . . 6180 1 333 . 1 1 49 49 GLN NE2 N 15 113.034 0.2 . 1 . . . . 47 . . . 6180 1 334 . 1 1 50 50 THR H H 1 8.094 0.02 . 1 . . . . 48 . . . 6180 1 335 . 1 1 50 50 THR HA H 1 4.562 0.02 . 1 . . . . 48 . . . 6180 1 336 . 1 1 50 50 THR HB H 1 4.361 0.02 . 1 . . . . 48 . . . 6180 1 337 . 1 1 50 50 THR HG21 H 1 1.126 0.02 . 1 . . . . 48 . . . 6180 1 338 . 1 1 50 50 THR HG22 H 1 1.126 0.02 . 1 . . . . 48 . . . 6180 1 339 . 1 1 50 50 THR HG23 H 1 1.126 0.02 . 1 . . . . 48 . . . 6180 1 340 . 1 1 50 50 THR N N 15 108.863 0.2 . 1 . . . . 48 . . . 6180 1 341 . 1 1 51 51 ASN H H 1 8.573 0.02 . 1 . . . . 49 . . . 6180 1 342 . 1 1 51 51 ASN HA H 1 4.815 0.02 . 1 . . . . 49 . . . 6180 1 343 . 1 1 51 51 ASN HB2 H 1 2.728 0.02 . 2 . . . . 49 . . . 6180 1 344 . 1 1 51 51 ASN HB3 H 1 2.441 0.02 . 2 . . . . 49 . . . 6180 1 345 . 1 1 51 51 ASN HD21 H 1 7.544 0.02 . 2 . . . . 49 . . . 6180 1 346 . 1 1 51 51 ASN HD22 H 1 6.890 0.02 . 2 . . . . 49 . . . 6180 1 347 . 1 1 51 51 ASN N N 15 119.772 0.2 . 1 . . . . 49 . . . 6180 1 348 . 1 1 51 51 ASN ND2 N 15 112.062 0.2 . 1 . . . . 49 . . . 6180 1 349 . 1 1 52 52 THR H H 1 7.773 0.02 . 1 . . . . 50 . . . 6180 1 350 . 1 1 52 52 THR HA H 1 4.071 0.02 . 1 . . . . 50 . . . 6180 1 351 . 1 1 52 52 THR HB H 1 4.063 0.02 . 1 . . . . 50 . . . 6180 1 352 . 1 1 52 52 THR HG21 H 1 1.360 0.02 . 1 . . . . 50 . . . 6180 1 353 . 1 1 52 52 THR HG22 H 1 1.360 0.02 . 1 . . . . 50 . . . 6180 1 354 . 1 1 52 52 THR HG23 H 1 1.360 0.02 . 1 . . . . 50 . . . 6180 1 355 . 1 1 52 52 THR N N 15 118.457 0.2 . 1 . . . . 50 . . . 6180 1 356 . 1 1 53 53 HIS H H 1 8.794 0.02 . 1 . . . . 51 . . . 6180 1 357 . 1 1 53 53 HIS HA H 1 4.824 0.02 . 1 . . . . 51 . . . 6180 1 358 . 1 1 53 53 HIS HB2 H 1 3.330 0.02 . 2 . . . . 51 . . . 6180 1 359 . 1 1 53 53 HIS HB3 H 1 3.111 0.02 . 2 . . . . 51 . . . 6180 1 360 . 1 1 53 53 HIS HD2 H 1 8.410 0.02 . 1 . . . . 51 . . . 6180 1 361 . 1 1 53 53 HIS HE1 H 1 7.270 0.02 . 1 . . . . 51 . . . 6180 1 362 . 1 1 53 53 HIS N N 15 125.159 0.2 . 1 . . . . 51 . . . 6180 1 363 . 1 1 54 54 ILE H H 1 8.803 0.02 . 1 . . . . 52 . . . 6180 1 364 . 1 1 54 54 ILE HA H 1 3.684 0.02 . 1 . . . . 52 . . . 6180 1 365 . 1 1 54 54 ILE HB H 1 1.720 0.02 . 1 . . . . 52 . . . 6180 1 366 . 1 1 54 54 ILE HG12 H 1 0.918 0.02 . 1 . . . . 52 . . . 6180 1 367 . 1 1 54 54 ILE HG21 H 1 0.736 0.02 . 1 . . . . 52 . . . 6180 1 368 . 1 1 54 54 ILE HG22 H 1 0.736 0.02 . 1 . . . . 52 . . . 6180 1 369 . 1 1 54 54 ILE HG23 H 1 0.736 0.02 . 1 . . . . 52 . . . 6180 1 370 . 1 1 54 54 ILE HD11 H 1 0.577 0.02 . 1 . . . . 52 . . . 6180 1 371 . 1 1 54 54 ILE HD12 H 1 0.577 0.02 . 1 . . . . 52 . . . 6180 1 372 . 1 1 54 54 ILE HD13 H 1 0.577 0.02 . 1 . . . . 52 . . . 6180 1 373 . 1 1 54 54 ILE N N 15 120.553 0.2 . 1 . . . . 52 . . . 6180 1 374 . 1 1 55 55 ARG H H 1 9.704 0.02 . 1 . . . . 53 . . . 6180 1 375 . 1 1 55 55 ARG HA H 1 4.451 0.02 . 1 . . . . 53 . . . 6180 1 376 . 1 1 55 55 ARG HB2 H 1 1.678 0.02 . 1 . . . . 53 . . . 6180 1 377 . 1 1 55 55 ARG HG2 H 1 1.678 0.02 . 1 . . . . 53 . . . 6180 1 378 . 1 1 55 55 ARG HD2 H 1 3.233 0.02 . 1 . . . . 53 . . . 6180 1 379 . 1 1 55 55 ARG HE H 1 7.313 0.02 . 1 . . . . 53 . . . 6180 1 380 . 1 1 55 55 ARG N N 15 131.659 0.2 . 1 . . . . 53 . . . 6180 1 381 . 1 1 55 55 ARG NE N 15 84.775 0.2 . 1 . . . . 53 . . . 6180 1 382 . 1 1 56 56 SER H H 1 7.950 0.02 . 1 . . . . 54 . . . 6180 1 383 . 1 1 56 56 SER HA H 1 4.685 0.02 . 1 . . . . 54 . . . 6180 1 384 . 1 1 56 56 SER HB2 H 1 3.977 0.02 . 2 . . . . 54 . . . 6180 1 385 . 1 1 56 56 SER HB3 H 1 3.842 0.02 . 2 . . . . 54 . . . 6180 1 386 . 1 1 56 56 SER N N 15 110.902 0.2 . 1 . . . . 54 . . . 6180 1 387 . 1 1 57 57 THR H H 1 8.537 0.02 . 1 . . . . 55 . . . 6180 1 388 . 1 1 57 57 THR HA H 1 4.401 0.02 . 1 . . . . 55 . . . 6180 1 389 . 1 1 57 57 THR HB H 1 4.357 0.02 . 1 . . . . 55 . . . 6180 1 390 . 1 1 57 57 THR HG21 H 1 1.279 0.02 . 1 . . . . 55 . . . 6180 1 391 . 1 1 57 57 THR HG22 H 1 1.279 0.02 . 1 . . . . 55 . . . 6180 1 392 . 1 1 57 57 THR HG23 H 1 1.279 0.02 . 1 . . . . 55 . . . 6180 1 393 . 1 1 57 57 THR N N 15 114.030 0.2 . 1 . . . . 55 . . . 6180 1 394 . 1 1 58 58 GLY H H 1 8.168 0.02 . 1 . . . . 56 . . . 6180 1 395 . 1 1 58 58 GLY HA2 H 1 4.367 0.02 . 2 . . . . 56 . . . 6180 1 396 . 1 1 58 58 GLY HA3 H 1 3.522 0.02 . 2 . . . . 56 . . . 6180 1 397 . 1 1 58 58 GLY N N 15 113.218 0.2 . 1 . . . . 56 . . . 6180 1 398 . 1 1 59 59 LYS H H 1 7.917 0.02 . 1 . . . . 57 . . . 6180 1 399 . 1 1 59 59 LYS HA H 1 4.125 0.02 . 1 . . . . 57 . . . 6180 1 400 . 1 1 59 59 LYS HB2 H 1 1.812 0.02 . 1 . . . . 57 . . . 6180 1 401 . 1 1 59 59 LYS HG2 H 1 1.402 0.02 . 1 . . . . 57 . . . 6180 1 402 . 1 1 59 59 LYS HD2 H 1 1.668 0.02 . 1 . . . . 57 . . . 6180 1 403 . 1 1 59 59 LYS HE2 H 1 2.953 0.02 . 1 . . . . 57 . . . 6180 1 404 . 1 1 59 59 LYS N N 15 113.221 0.2 . 1 . . . . 57 . . . 6180 1 405 . 1 1 60 60 CYS H H 1 8.382 0.02 . 1 . . . . 58 . . . 6180 1 406 . 1 1 60 60 CYS HA H 1 4.450 0.02 . 1 . . . . 58 . . . 6180 1 407 . 1 1 60 60 CYS HB2 H 1 3.086 0.02 . 2 . . . . 58 . . . 6180 1 408 . 1 1 60 60 CYS HB3 H 1 2.588 0.02 . 2 . . . . 58 . . . 6180 1 409 . 1 1 60 60 CYS N N 15 120.746 0.2 . 1 . . . . 58 . . . 6180 1 410 . 1 1 61 61 GLU H H 1 8.859 0.02 . 1 . . . . 59 . . . 6180 1 411 . 1 1 61 61 GLU HA H 1 4.230 0.02 . 1 . . . . 59 . . . 6180 1 412 . 1 1 61 61 GLU HB2 H 1 1.937 0.02 . 1 . . . . 59 . . . 6180 1 413 . 1 1 61 61 GLU HG2 H 1 2.277 0.02 . 1 . . . . 59 . . . 6180 1 414 . 1 1 61 61 GLU N N 15 121.157 0.2 . 1 . . . . 59 . . . 6180 1 415 . 1 1 62 62 GLU H H 1 8.297 0.02 . 1 . . . . 60 . . . 6180 1 416 . 1 1 62 62 GLU HA H 1 4.310 0.02 . 1 . . . . 60 . . . 6180 1 417 . 1 1 62 62 GLU HB2 H 1 1.959 0.02 . 1 . . . . 60 . . . 6180 1 418 . 1 1 62 62 GLU HG2 H 1 2.267 0.02 . 1 . . . . 60 . . . 6180 1 419 . 1 1 62 62 GLU N N 15 121.704 0.2 . 1 . . . . 60 . . . 6180 1 420 . 1 1 63 63 SER H H 1 8.275 0.02 . 1 . . . . 61 . . . 6180 1 421 . 1 1 63 63 SER HA H 1 4.308 0.02 . 1 . . . . 61 . . . 6180 1 422 . 1 1 63 63 SER HB2 H 1 3.900 0.02 . 1 . . . . 61 . . . 6180 1 423 . 1 1 63 63 SER N N 15 116.511 0.2 . 1 . . . . 61 . . . 6180 1 424 . 1 1 64 64 SER H H 1 8.355 0.02 . 1 . . . . 62 . . . 6180 1 425 . 1 1 64 64 SER HA H 1 4.537 0.02 . 1 . . . . 62 . . . 6180 1 426 . 1 1 64 64 SER HB2 H 1 3.883 0.02 . 1 . . . . 62 . . . 6180 1 427 . 1 1 64 64 SER N N 15 117.921 0.2 . 1 . . . . 62 . . . 6180 1 428 . 1 1 65 65 THR H H 1 8.244 0.02 . 1 . . . . 63 . . . 6180 1 429 . 1 1 65 65 THR HA H 1 4.635 0.02 . 1 . . . . 63 . . . 6180 1 430 . 1 1 65 65 THR HB H 1 4.158 0.02 . 1 . . . . 63 . . . 6180 1 431 . 1 1 65 65 THR HG21 H 1 1.239 0.02 . 1 . . . . 63 . . . 6180 1 432 . 1 1 65 65 THR HG22 H 1 1.239 0.02 . 1 . . . . 63 . . . 6180 1 433 . 1 1 65 65 THR HG23 H 1 1.239 0.02 . 1 . . . . 63 . . . 6180 1 434 . 1 1 65 65 THR N N 15 118.133 0.2 . 1 . . . . 63 . . . 6180 1 435 . 1 1 66 66 PRO HA H 1 4.410 0.02 . 1 . . . . 64 . . . 6180 1 436 . 1 1 66 66 PRO HB2 H 1 1.950 0.02 . 1 . . . . 64 . . . 6180 1 437 . 1 1 66 66 PRO HG2 H 1 1.950 0.02 . 1 . . . . 64 . . . 6180 1 438 . 1 1 66 66 PRO HD2 H 1 3.850 0.02 . 1 . . . . 64 . . . 6180 1 439 . 1 1 67 67 GLY H H 1 8.517 0.02 . 1 . . . . 65 . . . 6180 1 440 . 1 1 67 67 GLY HA2 H 1 4.030 0.02 . 1 . . . . 65 . . . 6180 1 441 . 1 1 67 67 GLY N N 15 109.382 0.2 . 1 . . . . 65 . . . 6180 1 442 . 1 1 68 68 THR H H 1 8.045 0.02 . 1 . . . . 66 . . . 6180 1 443 . 1 1 68 68 THR HA H 1 4.449 0.02 . 1 . . . . 66 . . . 6180 1 444 . 1 1 68 68 THR HB H 1 4.271 0.02 . 1 . . . . 66 . . . 6180 1 445 . 1 1 68 68 THR HG21 H 1 1.212 0.02 . 1 . . . . 66 . . . 6180 1 446 . 1 1 68 68 THR HG22 H 1 1.212 0.02 . 1 . . . . 66 . . . 6180 1 447 . 1 1 68 68 THR HG23 H 1 1.212 0.02 . 1 . . . . 66 . . . 6180 1 448 . 1 1 68 68 THR N N 15 113.421 0.2 . 1 . . . . 66 . . . 6180 1 449 . 1 1 69 69 THR H H 1 8.225 0.02 . 1 . . . . 67 . . . 6180 1 450 . 1 1 69 69 THR HA H 1 4.380 0.02 . 1 . . . . 67 . . . 6180 1 451 . 1 1 69 69 THR HB H 1 4.380 0.02 . 1 . . . . 67 . . . 6180 1 452 . 1 1 69 69 THR HG21 H 1 1.220 0.02 . 1 . . . . 67 . . . 6180 1 453 . 1 1 69 69 THR HG22 H 1 1.220 0.02 . 1 . . . . 67 . . . 6180 1 454 . 1 1 69 69 THR HG23 H 1 1.220 0.02 . 1 . . . . 67 . . . 6180 1 455 . 1 1 69 69 THR N N 15 116.723 0.2 . 1 . . . . 67 . . . 6180 1 456 . 1 1 70 70 ALA H H 1 8.357 0.02 . 1 . . . . 68 . . . 6180 1 457 . 1 1 70 70 ALA HA H 1 4.321 0.02 . 1 . . . . 68 . . . 6180 1 458 . 1 1 70 70 ALA HB1 H 1 1.403 0.02 . 1 . . . . 68 . . . 6180 1 459 . 1 1 70 70 ALA HB2 H 1 1.403 0.02 . 1 . . . . 68 . . . 6180 1 460 . 1 1 70 70 ALA HB3 H 1 1.403 0.02 . 1 . . . . 68 . . . 6180 1 461 . 1 1 70 70 ALA N N 15 126.732 0.2 . 1 . . . . 68 . . . 6180 1 462 . 1 1 71 71 ALA H H 1 8.335 0.02 . 1 . . . . 69 . . . 6180 1 463 . 1 1 71 71 ALA HA H 1 4.353 0.02 . 1 . . . . 69 . . . 6180 1 464 . 1 1 71 71 ALA HB1 H 1 1.395 0.02 . 1 . . . . 69 . . . 6180 1 465 . 1 1 71 71 ALA HB2 H 1 1.395 0.02 . 1 . . . . 69 . . . 6180 1 466 . 1 1 71 71 ALA HB3 H 1 1.395 0.02 . 1 . . . . 69 . . . 6180 1 467 . 1 1 71 71 ALA N N 15 127.607 0.2 . 1 . . . . 69 . . . 6180 1 468 . 1 1 72 72 SER H H 1 8.185 0.02 . 1 . . . . 70 . . . 6180 1 469 . 1 1 72 72 SER HA H 1 4.442 0.02 . 1 . . . . 70 . . . 6180 1 470 . 1 1 72 72 SER HB2 H 1 3.859 0.02 . 1 . . . . 70 . . . 6180 1 471 . 1 1 72 72 SER N N 15 114.871 0.2 . 1 . . . . 70 . . . 6180 1 472 . 1 1 73 73 MET H H 1 8.245 0.02 . 1 . . . . 71 . . . 6180 1 473 . 1 1 73 73 MET HA H 1 4.832 0.02 . 1 . . . . 71 . . . 6180 1 474 . 1 1 73 73 MET HB2 H 1 1.975 0.02 . 1 . . . . 71 . . . 6180 1 475 . 1 1 73 73 MET HG2 H 1 2.611 0.02 . 1 . . . . 71 . . . 6180 1 476 . 1 1 73 73 MET N N 15 123.167 0.2 . 1 . . . . 71 . . . 6180 1 477 . 1 1 74 74 PRO HA H 1 4.670 0.02 . 1 . . . . 72 . . . 6180 1 478 . 1 1 74 74 PRO HB2 H 1 2.030 0.02 . 2 . . . . 72 . . . 6180 1 479 . 1 1 74 74 PRO HB3 H 1 1.810 0.02 . 2 . . . . 72 . . . 6180 1 480 . 1 1 74 74 PRO HG2 H 1 2.060 0.02 . 1 . . . . 72 . . . 6180 1 481 . 1 1 74 74 PRO HD2 H 1 3.990 0.02 . 2 . . . . 72 . . . 6180 1 482 . 1 1 74 74 PRO HD3 H 1 3.480 0.02 . 2 . . . . 72 . . . 6180 1 483 . 1 1 75 75 PRO HA H 1 4.450 0.02 . 1 . . . . 73 . . . 6180 1 484 . 1 1 75 75 PRO HB2 H 1 2.320 0.02 . 2 . . . . 73 . . . 6180 1 485 . 1 1 75 75 PRO HB3 H 1 1.880 0.02 . 2 . . . . 73 . . . 6180 1 486 . 1 1 75 75 PRO HG2 H 1 1.990 0.02 . 1 . . . . 73 . . . 6180 1 487 . 1 1 75 75 PRO HD2 H 1 3.850 0.02 . 2 . . . . 73 . . . 6180 1 488 . 1 1 75 75 PRO HD3 H 1 3.640 0.02 . 2 . . . . 73 . . . 6180 1 489 . 1 1 76 76 SER H H 1 8.274 0.02 . 1 . . . . 74 . . . 6180 1 490 . 1 1 76 76 SER HA H 1 4.420 0.02 . 1 . . . . 74 . . . 6180 1 491 . 1 1 76 76 SER HB2 H 1 3.875 0.02 . 1 . . . . 74 . . . 6180 1 492 . 1 1 76 76 SER N N 15 115.375 0.2 . 1 . . . . 74 . . . 6180 1 493 . 1 1 77 77 ASP H H 1 8.463 0.02 . 1 . . . . 75 . . . 6180 1 494 . 1 1 77 77 ASP HA H 1 4.589 0.02 . 1 . . . . 75 . . . 6180 1 495 . 1 1 77 77 ASP HB2 H 1 2.694 0.02 . 1 . . . . 75 . . . 6180 1 496 . 1 1 77 77 ASP N N 15 120.891 0.2 . 1 . . . . 75 . . . 6180 1 497 . 1 1 78 78 GLU H H 1 7.862 0.02 . 1 . . . . 76 . . . 6180 1 498 . 1 1 78 78 GLU HA H 1 4.122 0.02 . 1 . . . . 76 . . . 6180 1 499 . 1 1 78 78 GLU HB2 H 1 2.074 0.02 . 2 . . . . 76 . . . 6180 1 500 . 1 1 78 78 GLU HB3 H 1 1.876 0.02 . 2 . . . . 76 . . . 6180 1 501 . 1 1 78 78 GLU HG2 H 1 2.211 0.02 . 1 . . . . 76 . . . 6180 1 502 . 1 1 78 78 GLU N N 15 125.337 0.2 . 1 . . . . 76 . . . 6180 1 stop_ save_