data_6179 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6179 _Entry.Title ; Solution Structure of the structured part 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 2004-04-15 _Entry.Original_release_date 2004-04-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Klaus Vitzithum . . . . 6179 2 Paul Roesch . . . . 6179 3 Ute Marx . C. . . 6179 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6179 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 51 6179 '1H chemical shifts' 358 6179 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 . original BMRB . 6179 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6180 'LEKTI Domain 15' 6179 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6179 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Tidow . . . . 6179 1 2 T. Lauber . . . . 6179 1 3 Klaus Vitzithum . . . . 6179 1 4 C. Sommerhoff . P. . . 6179 1 5 Paul Roesch . . . . 6179 1 6 Ute Marx . C. . . 6179 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Kazal 6179 1 LEKTI 6179 1 'Serine Proteinase Inhibitor' 6179 1 'Trypsin Inhibitor' 6179 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_LEKTI_Domain_15_short _Assembly.Sf_category assembly _Assembly.Sf_framecode system_LEKTI_Domain_15_short _Assembly.Entry_ID 6179 _Assembly.ID 1 _Assembly.Name 'LEKTI Domain 15 short' _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 6179 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 short' 1 $LEKTI_Domain_15_short . . . native . . . . . 6179 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . . . 6179 1 2 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 6179 1 3 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 60 60 SG . . . . . . . . . . . . 6179 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes EMBL CAB40839.1 . 'LEKTI precursor [Homo sapiens]' . . . '5.73 1064 97 97' 6179 1 yes EMBL CAB96877.1 . 'serine protease inhibitor Kazal type 5[Homo sapiens]' . . . '5.73 1064 97 97' 6179 1 yes PDB 1UVF . 'Lekti Domain 15 short' . . . . 6179 1 yes REF NP_006837.1 . 'serine protease inhibitor, Kazal type,5; lymphoepithelial Kazal-type-related inhibitor [Homosapiens]' . . . '5.73 1064 97 97' 6179 1 yes SWISS-PROT Q9NQ38 . 'ISK5_HUMAN Serine protease inhibitorKazal-type 5 precursor' . . . ; (Lympho-epithelial Kazal-typerelated inhibitor) (LEKTI) 1064 97 97 ; 6179 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'LEKTI Domain 15 short' abbreviation 6179 1 'LEKTI Domain 15 short' system 6179 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID Kazal-type 6179 1 'serine proteinase inhibitor' 6179 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LEKTI_Domain_15_short _Entity.Sf_category entity _Entity.Sf_framecode LEKTI_Domain_15_short _Entity.Entry_ID 6179 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'LEKTI Domain 15 short' _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 E ; _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 61 _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 6922.9 _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 1 no BMRB 6180 . 'LEKTI Domain 15' . . . . . 100.00 78 100.00 100.00 4.49e-29 . . . . 6179 1 2 no PDB 1UVF . 'Solution Structure Of The Structured Part Of The 15th Domain Of Lekti' . . . . . 100.00 61 100.00 100.00 2.03e-28 . . . . 6179 1 3 no PDB 1UVG . 'Solution Structure Of The 15th Domain Of Lekti' . . . . . 100.00 78 100.00 100.00 4.49e-29 . . . . 6179 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'LEKTI Domain 15 short' abbreviation 6179 1 'LEKTI Domain 15 short' common 6179 1 none variant 6179 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 . 6179 1 2 -1 PRO . 6179 1 3 1 ASP . 6179 1 4 2 SER . 6179 1 5 3 GLU . 6179 1 6 4 MET . 6179 1 7 5 CYS . 6179 1 8 6 LYS . 6179 1 9 7 ASP . 6179 1 10 8 TYR . 6179 1 11 9 ARG . 6179 1 12 10 VAL . 6179 1 13 11 LEU . 6179 1 14 12 PRO . 6179 1 15 13 ARG . 6179 1 16 14 ILE . 6179 1 17 15 GLY . 6179 1 18 16 TYR . 6179 1 19 17 LEU . 6179 1 20 18 CYS . 6179 1 21 19 PRO . 6179 1 22 20 LYS . 6179 1 23 21 ASP . 6179 1 24 22 LEU . 6179 1 25 23 LYS . 6179 1 26 24 PRO . 6179 1 27 25 VAL . 6179 1 28 26 CYS . 6179 1 29 27 GLY . 6179 1 30 28 ASP . 6179 1 31 29 ASP . 6179 1 32 30 GLY . 6179 1 33 31 GLN . 6179 1 34 32 THR . 6179 1 35 33 TYR . 6179 1 36 34 ASN . 6179 1 37 35 ASN . 6179 1 38 36 PRO . 6179 1 39 37 CYS . 6179 1 40 38 MET . 6179 1 41 39 LEU . 6179 1 42 40 CYS . 6179 1 43 41 HIS . 6179 1 44 42 GLU . 6179 1 45 43 ASN . 6179 1 46 44 LEU . 6179 1 47 45 ILE . 6179 1 48 46 ARG . 6179 1 49 47 GLN . 6179 1 50 48 THR . 6179 1 51 49 ASN . 6179 1 52 50 THR . 6179 1 53 51 HIS . 6179 1 54 52 ILE . 6179 1 55 53 ARG . 6179 1 56 54 SER . 6179 1 57 55 THR . 6179 1 58 56 GLY . 6179 1 59 57 LYS . 6179 1 60 58 CYS . 6179 1 61 59 GLU . 6179 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 6179 1 . PRO 2 2 6179 1 . ASP 3 3 6179 1 . SER 4 4 6179 1 . GLU 5 5 6179 1 . MET 6 6 6179 1 . CYS 7 7 6179 1 . LYS 8 8 6179 1 . ASP 9 9 6179 1 . TYR 10 10 6179 1 . ARG 11 11 6179 1 . VAL 12 12 6179 1 . LEU 13 13 6179 1 . PRO 14 14 6179 1 . ARG 15 15 6179 1 . ILE 16 16 6179 1 . GLY 17 17 6179 1 . TYR 18 18 6179 1 . LEU 19 19 6179 1 . CYS 20 20 6179 1 . PRO 21 21 6179 1 . LYS 22 22 6179 1 . ASP 23 23 6179 1 . LEU 24 24 6179 1 . LYS 25 25 6179 1 . PRO 26 26 6179 1 . VAL 27 27 6179 1 . CYS 28 28 6179 1 . GLY 29 29 6179 1 . ASP 30 30 6179 1 . ASP 31 31 6179 1 . GLY 32 32 6179 1 . GLN 33 33 6179 1 . THR 34 34 6179 1 . TYR 35 35 6179 1 . ASN 36 36 6179 1 . ASN 37 37 6179 1 . PRO 38 38 6179 1 . CYS 39 39 6179 1 . MET 40 40 6179 1 . LEU 41 41 6179 1 . CYS 42 42 6179 1 . HIS 43 43 6179 1 . GLU 44 44 6179 1 . ASN 45 45 6179 1 . LEU 46 46 6179 1 . ILE 47 47 6179 1 . ARG 48 48 6179 1 . GLN 49 49 6179 1 . THR 50 50 6179 1 . ASN 51 51 6179 1 . THR 52 52 6179 1 . HIS 53 53 6179 1 . ILE 54 54 6179 1 . ARG 55 55 6179 1 . SER 56 56 6179 1 . THR 57 57 6179 1 . GLY 58 58 6179 1 . LYS 59 59 6179 1 . CYS 60 60 6179 1 . GLU 61 61 6179 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 6179 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $LEKTI_Domain_15_short . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . 'vaginal epithelium and human skin epidermis' . . . . . . . . . 6179 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 6179 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $LEKTI_Domain_15_short . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli Origami DE3 . plasmid . . T7-Expressionsvector . . . 6179 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6179 _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 short' [U-15N] . . 1 $LEKTI_Domain_15_short . . 0.7 . . mM . . . . 6179 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6179 _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 short' . . . 1 $LEKTI_Domain_15_short . . 1.6 . . mM . . . . 6179 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 6179 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 6179 1 pH 6.6 0.3 n/a 6179 1 pressure 1 . atm 6179 1 temperature 298 1 K 6179 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRview _Software.Sf_category software _Software.Sf_framecode NMRview _Software.Entry_ID 6179 _Software.ID 1 _Software.Type . _Software.Name NMRview _Software.Version 5.0.4 _Software.DOI . _Software.Details . save_ save_NDEE _Software.Sf_category software _Software.Sf_framecode NDEE _Software.Entry_ID 6179 _Software.ID 2 _Software.Type . _Software.Name NDEE _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Spinup Inc.' 'Dortmund, Germany.' . 6179 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 6179 _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 6179 _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 . . . 6179 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 6179 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 2D-TOCSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6179 1 2 2D-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6179 1 3 2D-NOESY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6179 1 4 1H,15N-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6179 1 5 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6179 1 6 3D-1H,1H,15N-TOCSY-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6179 1 7 3D-1H,1H,15N-NOESY-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6179 1 8 3D-1H,15N,15N-HMQC-NOESY-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 6179 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 6179 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 6179 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 6179 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 6179 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 2D-TOCSY 1 $sample_1 . 6179 1 2 2D-COSY 1 $sample_1 . 6179 1 3 2D-NOESY 1 $sample_1 . 6179 1 4 1H,15N-HSQC 1 $sample_1 . 6179 1 5 HNHA 1 $sample_1 . 6179 1 6 3D-1H,1H,15N-TOCSY-HSQC 1 $sample_1 . 6179 1 7 3D-1H,1H,15N-NOESY-HSQC 1 $sample_1 . 6179 1 8 3D-1H,15N,15N-HMQC-NOESY-HSQC 1 $sample_1 . 6179 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 ASP H H 1 8.600 0.02 . 1 . . . . . 1 . . . 6179 1 2 . 1 1 3 3 ASP N N 15 120.80 0.2 . 1 . . . . . 1 . . . 6179 1 3 . 1 1 3 3 ASP HA H 1 4.611 0.02 . 1 . . . . . 1 . . . 6179 1 4 . 1 1 3 3 ASP HB2 H 1 2.730 0.02 . 1 . . . . . 1 . . . 6179 1 5 . 1 1 4 4 SER H H 1 8.306 0.02 . 1 . . . . . 2 . . . 6179 1 6 . 1 1 4 4 SER HA H 1 4.327 0.02 . 1 . . . . . 2 . . . 6179 1 7 . 1 1 4 4 SER HB2 H 1 3.995 0.02 . 2 . . . . . 2 . . . 6179 1 8 . 1 1 4 4 SER HB3 H 1 3.913 0.02 . 2 . . . . . 2 . . . 6179 1 9 . 1 1 5 5 GLU H H 1 8.402 0.02 . 1 . . . . . 3 . . . 6179 1 10 . 1 1 5 5 GLU N N 15 122.554 0.2 . 1 . . . . . 3 . . . 6179 1 11 . 1 1 5 5 GLU HA H 1 4.310 0.02 . 1 . . . . . 3 . . . 6179 1 12 . 1 1 5 5 GLU HB2 H 1 2.125 0.02 . 2 . . . . . 3 . . . 6179 1 13 . 1 1 5 5 GLU HB3 H 1 2.021 0.02 . 2 . . . . . 3 . . . 6179 1 14 . 1 1 5 5 GLU HG2 H 1 2.332 0.02 . 2 . . . . . 3 . . . 6179 1 15 . 1 1 5 5 GLU HG3 H 1 2.288 0.02 . 2 . . . . . 3 . . . 6179 1 16 . 1 1 6 6 MET H H 1 8.101 0.02 . 1 . . . . . 4 . . . 6179 1 17 . 1 1 6 6 MET N N 15 118.829 0.2 . 1 . . . . . 4 . . . 6179 1 18 . 1 1 6 6 MET HA H 1 4.154 0.02 . 1 . . . . . 4 . . . 6179 1 19 . 1 1 6 6 MET HB2 H 1 2.199 0.02 . 1 . . . . . 4 . . . 6179 1 20 . 1 1 6 6 MET HG2 H 1 2.598 0.02 . 2 . . . . . 4 . . . 6179 1 21 . 1 1 6 6 MET HG3 H 1 2.463 0.02 . 2 . . . . . 4 . . . 6179 1 22 . 1 1 7 7 CYS H H 1 7.980 0.02 . 1 . . . . . 5 . . . 6179 1 23 . 1 1 7 7 CYS N N 15 119.531 0.2 . 1 . . . . . 5 . . . 6179 1 24 . 1 1 7 7 CYS HA H 1 4.903 0.02 . 1 . . . . . 5 . . . 6179 1 25 . 1 1 7 7 CYS HB2 H 1 3.581 0.02 . 2 . . . . . 5 . . . 6179 1 26 . 1 1 7 7 CYS HB3 H 1 2.941 0.02 . 2 . . . . . 5 . . . 6179 1 27 . 1 1 8 8 LYS H H 1 7.446 0.02 . 1 . . . . . 6 . . . 6179 1 28 . 1 1 8 8 LYS N N 15 119.531 0.2 . 1 . . . . . 6 . . . 6179 1 29 . 1 1 8 8 LYS HA H 1 4.209 0.02 . 1 . . . . . 6 . . . 6179 1 30 . 1 1 8 8 LYS HB2 H 1 1.895 0.02 . 1 . . . . . 6 . . . 6179 1 31 . 1 1 8 8 LYS HG2 H 1 1.472 0.02 . 2 . . . . . 6 . . . 6179 1 32 . 1 1 8 8 LYS HG3 H 1 1.350 0.02 . 2 . . . . . 6 . . . 6179 1 33 . 1 1 8 8 LYS HD2 H 1 1.646 0.02 . 1 . . . . . 6 . . . 6179 1 34 . 1 1 8 8 LYS HE2 H 1 2.935 0.02 . 1 . . . . . 6 . . . 6179 1 35 . 1 1 9 9 ASP H H 1 8.047 0.02 . 1 . . . . . 7 . . . 6179 1 36 . 1 1 9 9 ASP N N 15 117.794 0.2 . 1 . . . . . 7 . . . 6179 1 37 . 1 1 9 9 ASP HA H 1 4.500 0.02 . 1 . . . . . 7 . . . 6179 1 38 . 1 1 9 9 ASP HB2 H 1 2.416 0.02 . 2 . . . . . 7 . . . 6179 1 39 . 1 1 9 9 ASP HB3 H 1 1.825 0.02 . 2 . . . . . 7 . . . 6179 1 40 . 1 1 10 10 TYR H H 1 7.413 0.02 . 1 . . . . . 8 . . . 6179 1 41 . 1 1 10 10 TYR N N 15 119.586 0.2 . 1 . . . . . 8 . . . 6179 1 42 . 1 1 10 10 TYR HA H 1 5.036 0.02 . 1 . . . . . 8 . . . 6179 1 43 . 1 1 10 10 TYR HB2 H 1 3.507 0.02 . 2 . . . . . 8 . . . 6179 1 44 . 1 1 10 10 TYR HB3 H 1 2.976 0.02 . 2 . . . . . 8 . . . 6179 1 45 . 1 1 10 10 TYR HD1 H 1 7.193 0.02 . 1 . . . . . 8 . . . 6179 1 46 . 1 1 10 10 TYR HD2 H 1 7.090 0.02 . 1 . . . . . 8 . . . 6179 1 47 . 1 1 10 10 TYR HE1 H 1 6.817 0.02 . 1 . . . . . 8 . . . 6179 1 48 . 1 1 10 10 TYR HE2 H 1 6.863 0.02 . 1 . . . . . 8 . . . 6179 1 49 . 1 1 11 11 ARG H H 1 9.200 0.02 . 1 . . . . . 9 . . . 6179 1 50 . 1 1 11 11 ARG N N 15 123.555 0.2 . 1 . . . . . 9 . . . 6179 1 51 . 1 1 11 11 ARG HA H 1 4.378 0.02 . 1 . . . . . 9 . . . 6179 1 52 . 1 1 11 11 ARG HB2 H 1 1.877 0.02 . 1 . . . . . 9 . . . 6179 1 53 . 1 1 11 11 ARG HG2 H 1 1.770 0.02 . 2 . . . . . 9 . . . 6179 1 54 . 1 1 11 11 ARG HG3 H 1 1.613 0.02 . 2 . . . . . 9 . . . 6179 1 55 . 1 1 11 11 ARG HD2 H 1 3.226 0.02 . 1 . . . . . 9 . . . 6179 1 56 . 1 1 11 11 ARG HE H 1 7.238 0.02 . 1 . . . . . 9 . . . 6179 1 57 . 1 1 12 12 VAL H H 1 8.102 0.02 . 1 . . . . . 10 . . . 6179 1 58 . 1 1 12 12 VAL N N 15 122.151 0.2 . 1 . . . . . 10 . . . 6179 1 59 . 1 1 12 12 VAL HA H 1 4.168 0.02 . 1 . . . . . 10 . . . 6179 1 60 . 1 1 12 12 VAL HB H 1 1.268 0.02 . 1 . . . . . 10 . . . 6179 1 61 . 1 1 12 12 VAL HG11 H 1 0.556 0.02 . 2 . . . . . 10 . . . 6179 1 62 . 1 1 12 12 VAL HG12 H 1 0.556 0.02 . 2 . . . . . 10 . . . 6179 1 63 . 1 1 12 12 VAL HG13 H 1 0.556 0.02 . 2 . . . . . 10 . . . 6179 1 64 . 1 1 12 12 VAL HG21 H 1 0.157 0.02 . 2 . . . . . 10 . . . 6179 1 65 . 1 1 12 12 VAL HG22 H 1 0.157 0.02 . 2 . . . . . 10 . . . 6179 1 66 . 1 1 12 12 VAL HG23 H 1 0.157 0.02 . 2 . . . . . 10 . . . 6179 1 67 . 1 1 13 13 LEU H H 1 8.651 0.02 . 1 . . . . . 11 . . . 6179 1 68 . 1 1 13 13 LEU N N 15 129.086 0.2 . 1 . . . . . 11 . . . 6179 1 69 . 1 1 13 13 LEU HA H 1 4.911 0.02 . 1 . . . . . 11 . . . 6179 1 70 . 1 1 13 13 LEU HB2 H 1 1.554 0.02 . 1 . . . . . 11 . . . 6179 1 71 . 1 1 13 13 LEU HG H 1 1.554 0.02 . 1 . . . . . 11 . . . 6179 1 72 . 1 1 13 13 LEU HD11 H 1 0.910 0.02 . 1 . . . . . 11 . . . 6179 1 73 . 1 1 13 13 LEU HD12 H 1 0.910 0.02 . 1 . . . . . 11 . . . 6179 1 74 . 1 1 13 13 LEU HD13 H 1 0.910 0.02 . 1 . . . . . 11 . . . 6179 1 75 . 1 1 13 13 LEU HD21 H 1 0.910 0.02 . 1 . . . . . 11 . . . 6179 1 76 . 1 1 13 13 LEU HD22 H 1 0.910 0.02 . 1 . . . . . 11 . . . 6179 1 77 . 1 1 13 13 LEU HD23 H 1 0.910 0.02 . 1 . . . . . 11 . . . 6179 1 78 . 1 1 14 14 PRO HA H 1 4.236 0.02 . 1 . . . . . 12 . . . 6179 1 79 . 1 1 14 14 PRO HB2 H 1 2.354 0.02 . 2 . . . . . 12 . . . 6179 1 80 . 1 1 14 14 PRO HB3 H 1 2.013 0.02 . 2 . . . . . 12 . . . 6179 1 81 . 1 1 14 14 PRO HG2 H 1 2.141 0.02 . 1 . . . . . 12 . . . 6179 1 82 . 1 1 14 14 PRO HD2 H 1 3.908 0.02 . 2 . . . . . 12 . . . 6179 1 83 . 1 1 14 14 PRO HD3 H 1 3.655 0.02 . 2 . . . . . 12 . . . 6179 1 84 . 1 1 15 15 ARG H H 1 8.788 0.02 . 1 . . . . . 13 . . . 6179 1 85 . 1 1 15 15 ARG HA H 1 3.815 0.02 . 1 . . . . . 13 . . . 6179 1 86 . 1 1 15 15 ARG HB2 H 1 2.224 0.02 . 2 . . . . . 13 . . . 6179 1 87 . 1 1 15 15 ARG HB3 H 1 2.030 0.02 . 2 . . . . . 13 . . . 6179 1 88 . 1 1 15 15 ARG HG2 H 1 1.582 0.02 . 1 . . . . . 13 . . . 6179 1 89 . 1 1 15 15 ARG HD2 H 1 3.230 0.02 . 1 . . . . . 13 . . . 6179 1 90 . 1 1 15 15 ARG HE H 1 7.266 0.02 . 1 . . . . . 13 . . . 6179 1 91 . 1 1 16 16 ILE H H 1 8.331 0.02 . 1 . . . . . 14 . . . 6179 1 92 . 1 1 16 16 ILE N N 15 120.210 0.2 . 1 . . . . . 14 . . . 6179 1 93 . 1 1 16 16 ILE HA H 1 4.124 0.02 . 1 . . . . . 14 . . . 6179 1 94 . 1 1 16 16 ILE HB H 1 1.711 0.02 . 1 . . . . . 14 . . . 6179 1 95 . 1 1 16 16 ILE HG12 H 1 1.447 0.02 . 2 . . . . . 14 . . . 6179 1 96 . 1 1 16 16 ILE HG13 H 1 1.124 0.02 . 2 . . . . . 14 . . . 6179 1 97 . 1 1 16 16 ILE HG21 H 1 0.866 0.02 . 1 . . . . . 14 . . . 6179 1 98 . 1 1 16 16 ILE HG22 H 1 0.866 0.02 . 1 . . . . . 14 . . . 6179 1 99 . 1 1 16 16 ILE HG23 H 1 0.866 0.02 . 1 . . . . . 14 . . . 6179 1 100 . 1 1 16 16 ILE HD11 H 1 0.866 0.02 . 1 . . . . . 14 . . . 6179 1 101 . 1 1 16 16 ILE HD12 H 1 0.866 0.02 . 1 . . . . . 14 . . . 6179 1 102 . 1 1 16 16 ILE HD13 H 1 0.866 0.02 . 1 . . . . . 14 . . . 6179 1 103 . 1 1 17 17 GLY H H 1 8.141 0.02 . 1 . . . . . 15 . . . 6179 1 104 . 1 1 17 17 GLY N N 15 108.349 0.2 . 1 . . . . . 15 . . . 6179 1 105 . 1 1 17 17 GLY HA2 H 1 4.606 0.02 . 2 . . . . . 15 . . . 6179 1 106 . 1 1 17 17 GLY HA3 H 1 3.563 0.02 . 2 . . . . . 15 . . . 6179 1 107 . 1 1 18 18 TYR H H 1 9.923 0.02 . 1 . . . . . 16 . . . 6179 1 108 . 1 1 18 18 TYR N N 15 122.728 0.2 . 1 . . . . . 16 . . . 6179 1 109 . 1 1 18 18 TYR HA H 1 4.816 0.02 . 1 . . . . . 16 . . . 6179 1 110 . 1 1 18 18 TYR HB2 H 1 2.966 0.02 . 2 . . . . . 16 . . . 6179 1 111 . 1 1 18 18 TYR HB3 H 1 2.678 0.02 . 2 . . . . . 16 . . . 6179 1 112 . 1 1 18 18 TYR HD1 H 1 7.086 0.02 . 3 . . . . . 16 . . . 6179 1 113 . 1 1 18 18 TYR HE1 H 1 6.814 0.02 . 3 . . . . . 16 . . . 6179 1 114 . 1 1 19 19 LEU H H 1 8.600 0.02 . 1 . . . . . 17 . . . 6179 1 115 . 1 1 19 19 LEU N N 15 124.487 0.2 . 1 . . . . . 17 . . . 6179 1 116 . 1 1 19 19 LEU HA H 1 4.553 0.02 . 1 . . . . . 17 . . . 6179 1 117 . 1 1 19 19 LEU HB2 H 1 1.577 0.02 . 1 . . . . . 17 . . . 6179 1 118 . 1 1 19 19 LEU HG H 1 1.577 0.02 . 1 . . . . . 17 . . . 6179 1 119 . 1 1 19 19 LEU HD11 H 1 0.848 0.02 . 1 . . . . . 17 . . . 6179 1 120 . 1 1 19 19 LEU HD12 H 1 0.848 0.02 . 1 . . . . . 17 . . . 6179 1 121 . 1 1 19 19 LEU HD13 H 1 0.848 0.02 . 1 . . . . . 17 . . . 6179 1 122 . 1 1 19 19 LEU HD21 H 1 0.848 0.02 . 1 . . . . . 17 . . . 6179 1 123 . 1 1 19 19 LEU HD22 H 1 0.848 0.02 . 1 . . . . . 17 . . . 6179 1 124 . 1 1 19 19 LEU HD23 H 1 0.848 0.02 . 1 . . . . . 17 . . . 6179 1 125 . 1 1 20 20 CYS H H 1 8.129 0.02 . 1 . . . . . 18 . . . 6179 1 126 . 1 1 20 20 CYS N N 15 121.473 0.2 . 1 . . . . . 18 . . . 6179 1 127 . 1 1 20 20 CYS HA H 1 5.399 0.02 . 1 . . . . . 18 . . . 6179 1 128 . 1 1 20 20 CYS HB2 H 1 2.897 0.02 . 2 . . . . . 18 . . . 6179 1 129 . 1 1 20 20 CYS HB3 H 1 2.565 0.02 . 2 . . . . . 18 . . . 6179 1 130 . 1 1 21 21 PRO HA H 1 4.685 0.02 . 1 . . . . . 19 . . . 6179 1 131 . 1 1 21 21 PRO HB2 H 1 2.495 0.02 . 2 . . . . . 19 . . . 6179 1 132 . 1 1 21 21 PRO HB3 H 1 2.093 0.02 . 2 . . . . . 19 . . . 6179 1 133 . 1 1 21 21 PRO HG2 H 1 2.285 0.02 . 1 . . . . . 19 . . . 6179 1 134 . 1 1 21 21 PRO HD2 H 1 4.025 0.02 . 2 . . . . . 19 . . . 6179 1 135 . 1 1 21 21 PRO HD3 H 1 3.389 0.02 . 2 . . . . . 19 . . . 6179 1 136 . 1 1 22 22 LYS H H 1 8.693 0.02 . 1 . . . . . 20 . . . 6179 1 137 . 1 1 22 22 LYS HA H 1 4.209 0.02 . 1 . . . . . 20 . . . 6179 1 138 . 1 1 22 22 LYS HB2 H 1 2.096 0.02 . 1 . . . . . 20 . . . 6179 1 139 . 1 1 22 22 LYS HG2 H 1 1.425 0.02 . 1 . . . . . 20 . . . 6179 1 140 . 1 1 22 22 LYS HD2 H 1 1.693 0.02 . 1 . . . . . 20 . . . 6179 1 141 . 1 1 22 22 LYS HE2 H 1 3.012 0.02 . 1 . . . . . 20 . . . 6179 1 142 . 1 1 23 23 ASP H H 1 7.567 0.02 . 1 . . . . . 21 . . . 6179 1 143 . 1 1 23 23 ASP N N 15 117.647 0.2 . 1 . . . . . 21 . . . 6179 1 144 . 1 1 23 23 ASP HA H 1 4.256 0.02 . 1 . . . . . 21 . . . 6179 1 145 . 1 1 23 23 ASP HB2 H 1 2.534 0.02 . 2 . . . . . 21 . . . 6179 1 146 . 1 1 23 23 ASP HB3 H 1 2.417 0.02 . 2 . . . . . 21 . . . 6179 1 147 . 1 1 24 24 LEU H H 1 8.651 0.02 . 1 . . . . . 22 . . . 6179 1 148 . 1 1 24 24 LEU N N 15 125.168 0.2 . 1 . . . . . 22 . . . 6179 1 149 . 1 1 24 24 LEU HA H 1 4.530 0.02 . 1 . . . . . 22 . . . 6179 1 150 . 1 1 24 24 LEU HB2 H 1 1.655 0.02 . 1 . . . . . 22 . . . 6179 1 151 . 1 1 24 24 LEU HG H 1 1.655 0.02 . 1 . . . . . 22 . . . 6179 1 152 . 1 1 24 24 LEU HD11 H 1 0.947 0.02 . 1 . . . . . 22 . . . 6179 1 153 . 1 1 24 24 LEU HD12 H 1 0.947 0.02 . 1 . . . . . 22 . . . 6179 1 154 . 1 1 24 24 LEU HD13 H 1 0.947 0.02 . 1 . . . . . 22 . . . 6179 1 155 . 1 1 24 24 LEU HD21 H 1 0.947 0.02 . 1 . . . . . 22 . . . 6179 1 156 . 1 1 24 24 LEU HD22 H 1 0.947 0.02 . 1 . . . . . 22 . . . 6179 1 157 . 1 1 24 24 LEU HD23 H 1 0.947 0.02 . 1 . . . . . 22 . . . 6179 1 158 . 1 1 25 25 LYS H H 1 8.894 0.02 . 1 . . . . . 23 . . . 6179 1 159 . 1 1 25 25 LYS N N 15 128.374 0.2 . 1 . . . . . 23 . . . 6179 1 160 . 1 1 25 25 LYS HA H 1 4.615 0.02 . 1 . . . . . 23 . . . 6179 1 161 . 1 1 25 25 LYS HB2 H 1 1.906 0.02 . 1 . . . . . 23 . . . 6179 1 162 . 1 1 25 25 LYS HG2 H 1 1.400 0.02 . 1 . . . . . 23 . . . 6179 1 163 . 1 1 25 25 LYS HD2 H 1 1.667 0.02 . 1 . . . . . 23 . . . 6179 1 164 . 1 1 25 25 LYS HE2 H 1 3.042 0.02 . 1 . . . . . 23 . . . 6179 1 165 . 1 1 26 26 PRO HA H 1 4.708 0.02 . 1 . . . . . 24 . . . 6179 1 166 . 1 1 26 26 PRO HB2 H 1 2.084 0.02 . 2 . . . . . 24 . . . 6179 1 167 . 1 1 26 26 PRO HB3 H 1 1.495 0.02 . 2 . . . . . 24 . . . 6179 1 168 . 1 1 26 26 PRO HG2 H 1 1.931 0.02 . 1 . . . . . 24 . . . 6179 1 169 . 1 1 26 26 PRO HD2 H 1 3.635 0.02 . 2 . . . . . 24 . . . 6179 1 170 . 1 1 26 26 PRO HD3 H 1 3.388 0.02 . 2 . . . . . 24 . . . 6179 1 171 . 1 1 27 27 VAL H H 1 8.526 0.02 . 1 . . . . . 25 . . . 6179 1 172 . 1 1 27 27 VAL N N 15 111.763 0.2 . 1 . . . . . 25 . . . 6179 1 173 . 1 1 27 27 VAL HA H 1 4.736 0.02 . 1 . . . . . 25 . . . 6179 1 174 . 1 1 27 27 VAL HB H 1 2.185 0.02 . 1 . . . . . 25 . . . 6179 1 175 . 1 1 27 27 VAL HG11 H 1 1.047 0.02 . 2 . . . . . 25 . . . 6179 1 176 . 1 1 27 27 VAL HG12 H 1 1.047 0.02 . 2 . . . . . 25 . . . 6179 1 177 . 1 1 27 27 VAL HG13 H 1 1.047 0.02 . 2 . . . . . 25 . . . 6179 1 178 . 1 1 27 27 VAL HG21 H 1 0.673 0.02 . 2 . . . . . 25 . . . 6179 1 179 . 1 1 27 27 VAL HG22 H 1 0.673 0.02 . 2 . . . . . 25 . . . 6179 1 180 . 1 1 27 27 VAL HG23 H 1 0.673 0.02 . 2 . . . . . 25 . . . 6179 1 181 . 1 1 28 28 CYS H H 1 8.859 0.02 . 1 . . . . . 26 . . . 6179 1 182 . 1 1 28 28 CYS N N 15 121.822 0.2 . 1 . . . . . 26 . . . 6179 1 183 . 1 1 28 28 CYS HA H 1 5.327 0.02 . 1 . . . . . 26 . . . 6179 1 184 . 1 1 28 28 CYS HB2 H 1 3.115 0.02 . 2 . . . . . 26 . . . 6179 1 185 . 1 1 28 28 CYS HB3 H 1 2.708 0.02 . 2 . . . . . 26 . . . 6179 1 186 . 1 1 29 29 GLY H H 1 9.810 0.02 . 1 . . . . . 27 . . . 6179 1 187 . 1 1 29 29 GLY N N 15 120.707 0.2 . 1 . . . . . 27 . . . 6179 1 188 . 1 1 29 29 GLY HA2 H 1 4.756 0.02 . 2 . . . . . 27 . . . 6179 1 189 . 1 1 29 29 GLY HA3 H 1 4.210 0.02 . 2 . . . . . 27 . . . 6179 1 190 . 1 1 30 30 ASP H H 1 9.122 0.02 . 1 . . . . . 28 . . . 6179 1 191 . 1 1 30 30 ASP HA H 1 4.401 0.02 . 1 . . . . . 28 . . . 6179 1 192 . 1 1 30 30 ASP HB2 H 1 2.993 0.02 . 2 . . . . . 28 . . . 6179 1 193 . 1 1 30 30 ASP HB3 H 1 2.442 0.02 . 2 . . . . . 28 . . . 6179 1 194 . 1 1 31 31 ASP H H 1 8.339 0.02 . 1 . . . . . 29 . . . 6179 1 195 . 1 1 31 31 ASP N N 15 117.256 0.2 . 1 . . . . . 29 . . . 6179 1 196 . 1 1 31 31 ASP HA H 1 4.522 0.02 . 1 . . . . . 29 . . . 6179 1 197 . 1 1 31 31 ASP HB2 H 1 3.047 0.02 . 2 . . . . . 29 . . . 6179 1 198 . 1 1 31 31 ASP HB3 H 1 2.727 0.02 . 2 . . . . . 29 . . . 6179 1 199 . 1 1 32 32 GLY H H 1 8.526 0.02 . 1 . . . . . 30 . . . 6179 1 200 . 1 1 32 32 GLY N N 15 109.692 0.2 . 1 . . . . . 30 . . . 6179 1 201 . 1 1 32 32 GLY HA2 H 1 4.112 0.02 . 2 . . . . . 30 . . . 6179 1 202 . 1 1 32 32 GLY HA3 H 1 3.749 0.02 . 2 . . . . . 30 . . . 6179 1 203 . 1 1 33 33 GLN H H 1 7.934 0.02 . 1 . . . . . 31 . . . 6179 1 204 . 1 1 33 33 GLN N N 15 120.122 0.2 . 1 . . . . . 31 . . . 6179 1 205 . 1 1 33 33 GLN HA H 1 4.453 0.02 . 1 . . . . . 31 . . . 6179 1 206 . 1 1 33 33 GLN HB2 H 1 1.877 0.02 . 2 . . . . . 31 . . . 6179 1 207 . 1 1 33 33 GLN HB3 H 1 1.723 0.02 . 2 . . . . . 31 . . . 6179 1 208 . 1 1 33 33 GLN HG2 H 1 2.030 0.02 . 2 . . . . . 31 . . . 6179 1 209 . 1 1 33 33 GLN HG3 H 1 1.953 0.02 . 2 . . . . . 31 . . . 6179 1 210 . 1 1 33 33 GLN HE21 H 1 7.237 0.02 . 2 . . . . . 31 . . . 6179 1 211 . 1 1 33 33 GLN HE22 H 1 6.778 0.02 . 2 . . . . . 31 . . . 6179 1 212 . 1 1 33 33 GLN NE2 N 15 112.749 0.2 . 1 . . . . . 31 . . . 6179 1 213 . 1 1 34 34 THR H H 1 8.393 0.02 . 1 . . . . . 32 . . . 6179 1 214 . 1 1 34 34 THR HA H 1 4.939 0.02 . 1 . . . . . 32 . . . 6179 1 215 . 1 1 34 34 THR HB H 1 3.930 0.02 . 1 . . . . . 32 . . . 6179 1 216 . 1 1 34 34 THR HG21 H 1 1.160 0.02 . 1 . . . . . 32 . . . 6179 1 217 . 1 1 34 34 THR HG22 H 1 1.160 0.02 . 1 . . . . . 32 . . . 6179 1 218 . 1 1 34 34 THR HG23 H 1 1.160 0.02 . 1 . . . . . 32 . . . 6179 1 219 . 1 1 35 35 TYR H H 1 9.415 0.02 . 1 . . . . . 33 . . . 6179 1 220 . 1 1 35 35 TYR N N 15 127.649 0.2 . 1 . . . . . 33 . . . 6179 1 221 . 1 1 35 35 TYR HA H 1 4.550 0.02 . 1 . . . . . 33 . . . 6179 1 222 . 1 1 35 35 TYR HB2 H 1 2.732 0.02 . 1 . . . . . 33 . . . 6179 1 223 . 1 1 35 35 TYR HB3 H 1 2.537 0.02 . 1 . . . . . 33 . . . 6179 1 224 . 1 1 35 35 TYR HD1 H 1 8.527 0.02 . 3 . . . . . 33 . . . 6179 1 225 . 1 1 35 35 TYR HE1 H 1 6.882 0.02 . 3 . . . . . 33 . . . 6179 1 226 . 1 1 36 36 ASN H H 1 9.167 0.02 . 1 . . . . . 34 . . . 6179 1 227 . 1 1 36 36 ASN N N 15 120.982 0.2 . 1 . . . . . 34 . . . 6179 1 228 . 1 1 36 36 ASN HA H 1 4.218 0.02 . 1 . . . . . 34 . . . 6179 1 229 . 1 1 36 36 ASN HB2 H 1 2.802 0.02 . 1 . . . . . 34 . . . 6179 1 230 . 1 1 36 36 ASN HD21 H 1 7.453 0.02 . 2 . . . . . 34 . . . 6179 1 231 . 1 1 36 36 ASN HD22 H 1 6.845 0.02 . 2 . . . . . 34 . . . 6179 1 232 . 1 1 37 37 ASN H H 1 7.433 0.02 . 1 . . . . . 35 . . . 6179 1 233 . 1 1 37 37 ASN N N 15 107.197 0.2 . 1 . . . . . 35 . . . 6179 1 234 . 1 1 37 37 ASN HA H 1 5.130 0.02 . 1 . . . . . 35 . . . 6179 1 235 . 1 1 37 37 ASN HB2 H 1 3.355 0.02 . 2 . . . . . 35 . . . 6179 1 236 . 1 1 37 37 ASN HB3 H 1 3.044 0.02 . 2 . . . . . 35 . . . 6179 1 237 . 1 1 37 37 ASN HD21 H 1 7.901 0.02 . 2 . . . . . 35 . . . 6179 1 238 . 1 1 37 37 ASN HD22 H 1 6.371 0.02 . 2 . . . . . 35 . . . 6179 1 239 . 1 1 37 37 ASN ND2 N 15 113.901 0.2 . 1 . . . . . 35 . . . 6179 1 240 . 1 1 38 38 PRO HA H 1 4.022 0.02 . 1 . . . . . 36 . . . 6179 1 241 . 1 1 38 38 PRO HB2 H 1 2.489 0.02 . 2 . . . . . 36 . . . 6179 1 242 . 1 1 38 38 PRO HB3 H 1 2.236 0.02 . 2 . . . . . 36 . . . 6179 1 243 . 1 1 38 38 PRO HG2 H 1 2.342 0.02 . 1 . . . . . 36 . . . 6179 1 244 . 1 1 38 38 PRO HD2 H 1 4.184 0.02 . 2 . . . . . 36 . . . 6179 1 245 . 1 1 38 38 PRO HD3 H 1 3.922 0.02 . 2 . . . . . 36 . . . 6179 1 246 . 1 1 39 39 CYS H H 1 7.562 0.02 . 1 . . . . . 37 . . . 6179 1 247 . 1 1 39 39 CYS HA H 1 3.155 0.02 . 1 . . . . . 37 . . . 6179 1 248 . 1 1 39 39 CYS N N 15 115.583 0.2 . 1 . . . . . 37 . . . 6179 1 249 . 1 1 39 39 CYS HB2 H 1 2.719 0.02 . 2 . . . . . 37 . . . 6179 1 250 . 1 1 39 39 CYS HB3 H 1 0.780 0.02 . 2 . . . . . 37 . . . 6179 1 251 . 1 1 40 40 MET H H 1 7.843 0.02 . 1 . . . . . 38 . . . 6179 1 252 . 1 1 40 40 MET N N 15 118.115 0.2 . 1 . . . . . 38 . . . 6179 1 253 . 1 1 40 40 MET HA H 1 4.271 0.02 . 1 . . . . . 38 . . . 6179 1 254 . 1 1 40 40 MET HB2 H 1 2.440 0.02 . 2 . . . . . 38 . . . 6179 1 255 . 1 1 40 40 MET HB3 H 1 2.199 0.02 . 2 . . . . . 38 . . . 6179 1 256 . 1 1 40 40 MET HG2 H 1 2.805 0.02 . 2 . . . . . 38 . . . 6179 1 257 . 1 1 40 40 MET HG3 H 1 2.679 0.02 . 2 . . . . . 38 . . . 6179 1 258 . 1 1 41 41 LEU H H 1 6.885 0.02 . 1 . . . . . 39 . . . 6179 1 259 . 1 1 41 41 LEU N N 15 122.017 0.2 . 1 . . . . . 39 . . . 6179 1 260 . 1 1 41 41 LEU HA H 1 3.619 0.02 . 1 . . . . . 39 . . . 6179 1 261 . 1 1 41 41 LEU HB2 H 1 1.775 0.02 . 2 . . . . . 39 . . . 6179 1 262 . 1 1 41 41 LEU HB3 H 1 0.455 0.02 . 2 . . . . . 39 . . . 6179 1 263 . 1 1 41 41 LEU HG H 1 0.920 0.02 . 1 . . . . . 39 . . . 6179 1 264 . 1 1 41 41 LEU HD11 H 1 0.422 0.02 . 2 . . . . . 39 . . . 6179 1 265 . 1 1 41 41 LEU HD12 H 1 0.422 0.02 . 2 . . . . . 39 . . . 6179 1 266 . 1 1 41 41 LEU HD13 H 1 0.422 0.02 . 2 . . . . . 39 . . . 6179 1 267 . 1 1 41 41 LEU HD21 H 1 -0.022 0.02 . 2 . . . . . 39 . . . 6179 1 268 . 1 1 41 41 LEU HD22 H 1 -0.022 0.02 . 2 . . . . . 39 . . . 6179 1 269 . 1 1 41 41 LEU HD23 H 1 -0.022 0.02 . 2 . . . . . 39 . . . 6179 1 270 . 1 1 42 42 CYS H H 1 7.749 0.02 . 1 . . . . . 40 . . . 6179 1 271 . 1 1 42 42 CYS N N 15 119.018 0.2 . 1 . . . . . 40 . . . 6179 1 272 . 1 1 42 42 CYS HA H 1 3.910 0.02 . 1 . . . . . 40 . . . 6179 1 273 . 1 1 42 42 CYS HB2 H 1 3.147 0.02 . 2 . . . . . 40 . . . 6179 1 274 . 1 1 42 42 CYS HB3 H 1 2.033 0.02 . 2 . . . . . 40 . . . 6179 1 275 . 1 1 43 43 HIS H H 1 8.570 0.02 . 1 . . . . . 41 . . . 6179 1 276 . 1 1 43 43 HIS N N 15 120.107 0.2 . 1 . . . . . 41 . . . 6179 1 277 . 1 1 43 43 HIS HA H 1 4.436 0.02 . 1 . . . . . 41 . . . 6179 1 278 . 1 1 43 43 HIS HB2 H 1 3.363 0.02 . 2 . . . . . 41 . . . 6179 1 279 . 1 1 43 43 HIS HB3 H 1 3.110 0.02 . 2 . . . . . 41 . . . 6179 1 280 . 1 1 43 43 HIS HD2 H 1 8.363 0.02 . 1 . . . . . 41 . . . 6179 1 281 . 1 1 43 43 HIS HE1 H 1 7.247 0.02 . 1 . . . . . 41 . . . 6179 1 282 . 1 1 44 44 GLU H H 1 8.238 0.02 . 1 . . . . . 42 . . . 6179 1 283 . 1 1 44 44 GLU N N 15 119.454 0.2 . 1 . . . . . 42 . . . 6179 1 284 . 1 1 44 44 GLU HA H 1 4.083 0.02 . 1 . . . . . 42 . . . 6179 1 285 . 1 1 44 44 GLU HB2 H 1 2.122 0.02 . 1 . . . . . 42 . . . 6179 1 286 . 1 1 44 44 GLU HG2 H 1 2.760 0.02 . 2 . . . . . 42 . . . 6179 1 287 . 1 1 44 44 GLU HG3 H 1 2.421 0.02 . 2 . . . . . 42 . . . 6179 1 288 . 1 1 45 45 ASN H H 1 8.448 0.02 . 1 . . . . . 43 . . . 6179 1 289 . 1 1 45 45 ASN N N 15 115.856 0.2 . 1 . . . . . 43 . . . 6179 1 290 . 1 1 45 45 ASN HA H 1 4.561 0.02 . 1 . . . . . 43 . . . 6179 1 291 . 1 1 45 45 ASN HB2 H 1 2.855 0.02 . 2 . . . . . 43 . . . 6179 1 292 . 1 1 45 45 ASN HB3 H 1 2.768 0.02 . 2 . . . . . 43 . . . 6179 1 293 . 1 1 45 45 ASN HD21 H 1 7.747 0.02 . 2 . . . . . 43 . . . 6179 1 294 . 1 1 45 45 ASN HD22 H 1 7.397 0.02 . 2 . . . . . 43 . . . 6179 1 295 . 1 1 45 45 ASN ND2 N 15 111.690 0.2 . 1 . . . . . 43 . . . 6179 1 296 . 1 1 46 46 LEU H H 1 7.702 0.02 . 1 . . . . . 44 . . . 6179 1 297 . 1 1 46 46 LEU N N 15 121.043 0.2 . 1 . . . . . 44 . . . 6179 1 298 . 1 1 46 46 LEU HA H 1 4.265 0.02 . 1 . . . . . 44 . . . 6179 1 299 . 1 1 46 46 LEU HB2 H 1 2.296 0.02 . 2 . . . . . 44 . . . 6179 1 300 . 1 1 46 46 LEU HB3 H 1 1.841 0.02 . 2 . . . . . 44 . . . 6179 1 301 . 1 1 46 46 LEU HG H 1 1.555 0.02 . 1 . . . . . 44 . . . 6179 1 302 . 1 1 46 46 LEU HD11 H 1 0.931 0.02 . 2 . . . . . 44 . . . 6179 1 303 . 1 1 46 46 LEU HD12 H 1 0.931 0.02 . 2 . . . . . 44 . . . 6179 1 304 . 1 1 46 46 LEU HD13 H 1 0.931 0.02 . 2 . . . . . 44 . . . 6179 1 305 . 1 1 47 47 ILE H H 1 8.311 0.02 . 1 . . . . . 45 . . . 6179 1 306 . 1 1 47 47 ILE N N 15 117.238 0.2 . 1 . . . . . 45 . . . 6179 1 307 . 1 1 47 47 ILE HA H 1 3.896 0.02 . 1 . . . . . 45 . . . 6179 1 308 . 1 1 47 47 ILE HB H 1 1.937 0.02 . 1 . . . . . 45 . . . 6179 1 309 . 1 1 47 47 ILE HG12 H 1 1.261 0.02 . 1 . . . . . 45 . . . 6179 1 310 . 1 1 47 47 ILE HG21 H 1 0.794 0.02 . 1 . . . . . 45 . . . 6179 1 311 . 1 1 47 47 ILE HG22 H 1 0.794 0.02 . 1 . . . . . 45 . . . 6179 1 312 . 1 1 47 47 ILE HG23 H 1 0.794 0.02 . 1 . . . . . 45 . . . 6179 1 313 . 1 1 47 47 ILE HD11 H 1 0.794 0.02 . 1 . . . . . 45 . . . 6179 1 314 . 1 1 47 47 ILE HD12 H 1 0.794 0.02 . 1 . . . . . 45 . . . 6179 1 315 . 1 1 47 47 ILE HD13 H 1 0.794 0.02 . 1 . . . . . 45 . . . 6179 1 316 . 1 1 48 48 ARG H H 1 8.640 0.02 . 1 . . . . . 46 . . . 6179 1 317 . 1 1 48 48 ARG N N 15 117.975 0.2 . 1 . . . . . 46 . . . 6179 1 318 . 1 1 48 48 ARG HA H 1 4.329 0.02 . 1 . . . . . 46 . . . 6179 1 319 . 1 1 48 48 ARG HB2 H 1 2.024 0.02 . 2 . . . . . 46 . . . 6179 1 320 . 1 1 48 48 ARG HB3 H 1 1.981 0.02 . 2 . . . . . 46 . . . 6179 1 321 . 1 1 48 48 ARG HG2 H 1 1.730 0.02 . 1 . . . . . 46 . . . 6179 1 322 . 1 1 48 48 ARG HD2 H 1 3.323 0.02 . 1 . . . . . 46 . . . 6179 1 323 . 1 1 48 48 ARG HD3 H 1 3.192 0.02 . 1 . . . . . 46 . . . 6179 1 324 . 1 1 48 48 ARG HE H 1 7.368 0.02 . 1 . . . . . 46 . . . 6179 1 325 . 1 1 49 49 GLN H H 1 7.760 0.02 . 1 . . . . . 47 . . . 6179 1 326 . 1 1 49 49 GLN N N 15 115.468 0.2 . 1 . . . . . 47 . . . 6179 1 327 . 1 1 49 49 GLN HA H 1 4.123 0.02 . 1 . . . . . 47 . . . 6179 1 328 . 1 1 49 49 GLN HB2 H 1 2.329 0.02 . 1 . . . . . 47 . . . 6179 1 329 . 1 1 49 49 GLN HG2 H 1 2.330 0.02 . 1 . . . . . 47 . . . 6179 1 330 . 1 1 49 49 GLN HE21 H 1 7.731 0.02 . 2 . . . . . 47 . . . 6179 1 331 . 1 1 49 49 GLN HE22 H 1 6.900 0.02 . 2 . . . . . 47 . . . 6179 1 332 . 1 1 50 50 THR H H 1 8.115 0.02 . 1 . . . . . 48 . . . 6179 1 333 . 1 1 50 50 THR N N 15 108.986 0.2 . 1 . . . . . 48 . . . 6179 1 334 . 1 1 50 50 THR HA H 1 4.565 0.02 . 1 . . . . . 48 . . . 6179 1 335 . 1 1 50 50 THR HB H 1 4.379 0.02 . 1 . . . . . 48 . . . 6179 1 336 . 1 1 50 50 THR HG21 H 1 1.127 0.02 . 1 . . . . . 48 . . . 6179 1 337 . 1 1 50 50 THR HG22 H 1 1.127 0.02 . 1 . . . . . 48 . . . 6179 1 338 . 1 1 50 50 THR HG23 H 1 1.127 0.02 . 1 . . . . . 48 . . . 6179 1 339 . 1 1 51 51 ASN H H 1 8.645 0.02 . 1 . . . . . 49 . . . 6179 1 340 . 1 1 51 51 ASN N N 15 119.741 0.2 . 1 . . . . . 49 . . . 6179 1 341 . 1 1 51 51 ASN HA H 1 4.847 0.02 . 1 . . . . . 49 . . . 6179 1 342 . 1 1 51 51 ASN HB2 H 1 2.762 0.02 . 2 . . . . . 49 . . . 6179 1 343 . 1 1 51 51 ASN HB3 H 1 2.463 0.02 . 2 . . . . . 49 . . . 6179 1 344 . 1 1 51 51 ASN HD21 H 1 7.561 0.02 . 2 . . . . . 49 . . . 6179 1 345 . 1 1 51 51 ASN HD22 H 1 6.874 0.02 . 2 . . . . . 49 . . . 6179 1 346 . 1 1 52 52 THR H H 1 7.815 0.02 . 1 . . . . . 50 . . . 6179 1 347 . 1 1 52 52 THR HA H 1 4.108 0.02 . 1 . . . . . 50 . . . 6179 1 348 . 1 1 52 52 THR HB H 1 4.085 0.02 . 1 . . . . . 50 . . . 6179 1 349 . 1 1 52 52 THR HG21 H 1 1.355 0.02 . 1 . . . . . 50 . . . 6179 1 350 . 1 1 52 52 THR HG22 H 1 1.355 0.02 . 1 . . . . . 50 . . . 6179 1 351 . 1 1 52 52 THR HG23 H 1 1.355 0.02 . 1 . . . . . 50 . . . 6179 1 352 . 1 1 53 53 HIS H H 1 8.704 0.02 . 1 . . . . . 51 . . . 6179 1 353 . 1 1 53 53 HIS HA H 1 4.814 0.02 . 1 . . . . . 51 . . . 6179 1 354 . 1 1 53 53 HIS HB2 H 1 3.163 0.02 . 2 . . . . . 51 . . . 6179 1 355 . 1 1 53 53 HIS HB3 H 1 3.115 0.02 . 2 . . . . . 51 . . . 6179 1 356 . 1 1 53 53 HIS HD2 H 1 8.515 0.02 . 1 . . . . . 51 . . . 6179 1 357 . 1 1 53 53 HIS HE1 H 1 7.285 0.02 . 1 . . . . . 51 . . . 6179 1 358 . 1 1 54 54 ILE H H 1 8.690 0.02 . 1 . . . . . 52 . . . 6179 1 359 . 1 1 54 54 ILE N N 15 120.273 0.2 . 1 . . . . . 52 . . . 6179 1 360 . 1 1 54 54 ILE HA H 1 3.700 0.02 . 1 . . . . . 52 . . . 6179 1 361 . 1 1 54 54 ILE HB H 1 1.726 0.02 . 1 . . . . . 52 . . . 6179 1 362 . 1 1 54 54 ILE HG12 H 1 0.924 0.02 . 1 . . . . . 52 . . . 6179 1 363 . 1 1 54 54 ILE HG21 H 1 0.741 0.02 . 1 . . . . . 52 . . . 6179 1 364 . 1 1 54 54 ILE HG22 H 1 0.741 0.02 . 1 . . . . . 52 . . . 6179 1 365 . 1 1 54 54 ILE HG23 H 1 0.741 0.02 . 1 . . . . . 52 . . . 6179 1 366 . 1 1 54 54 ILE HD11 H 1 0.565 0.02 . 1 . . . . . 52 . . . 6179 1 367 . 1 1 54 54 ILE HD12 H 1 0.565 0.02 . 1 . . . . . 52 . . . 6179 1 368 . 1 1 54 54 ILE HD13 H 1 0.565 0.02 . 1 . . . . . 52 . . . 6179 1 369 . 1 1 55 55 ARG H H 1 9.692 0.02 . 1 . . . . . 53 . . . 6179 1 370 . 1 1 55 55 ARG N N 15 131.890 0.2 . 1 . . . . . 53 . . . 6179 1 371 . 1 1 55 55 ARG HA H 1 4.441 0.02 . 1 . . . . . 53 . . . 6179 1 372 . 1 1 55 55 ARG HB2 H 1 1.661 0.02 . 1 . . . . . 53 . . . 6179 1 373 . 1 1 55 55 ARG HG2 H 1 1.661 0.02 . 1 . . . . . 53 . . . 6179 1 374 . 1 1 55 55 ARG HD2 H 1 3.237 0.02 . 1 . . . . . 53 . . . 6179 1 375 . 1 1 55 55 ARG HE H 1 7.317 0.02 . 1 . . . . . 53 . . . 6179 1 376 . 1 1 56 56 SER H H 1 7.958 0.02 . 1 . . . . . 54 . . . 6179 1 377 . 1 1 56 56 SER N N 15 111.080 0.2 . 1 . . . . . 54 . . . 6179 1 378 . 1 1 56 56 SER HA H 1 4.670 0.02 . 1 . . . . . 54 . . . 6179 1 379 . 1 1 56 56 SER HB2 H 1 3.970 0.02 . 2 . . . . . 54 . . . 6179 1 380 . 1 1 56 56 SER HB3 H 1 3.847 0.02 . 2 . . . . . 54 . . . 6179 1 381 . 1 1 57 57 THR H H 1 8.550 0.02 . 1 . . . . . 55 . . . 6179 1 382 . 1 1 57 57 THR N N 15 114.265 0.2 . 1 . . . . . 55 . . . 6179 1 383 . 1 1 57 57 THR HA H 1 4.396 0.02 . 1 . . . . . 55 . . . 6179 1 384 . 1 1 57 57 THR HB H 1 4.386 0.02 . 1 . . . . . 55 . . . 6179 1 385 . 1 1 57 57 THR HG21 H 1 1.291 0.02 . 1 . . . . . 55 . . . 6179 1 386 . 1 1 57 57 THR HG22 H 1 1.291 0.02 . 1 . . . . . 55 . . . 6179 1 387 . 1 1 57 57 THR HG23 H 1 1.291 0.02 . 1 . . . . . 55 . . . 6179 1 388 . 1 1 58 58 GLY H H 1 8.158 0.02 . 1 . . . . . 56 . . . 6179 1 389 . 1 1 58 58 GLY N N 15 113.495 0.2 . 1 . . . . . 56 . . . 6179 1 390 . 1 1 58 58 GLY HA2 H 1 4.349 0.02 . 2 . . . . . 56 . . . 6179 1 391 . 1 1 58 58 GLY HA3 H 1 3.519 0.02 . 2 . . . . . 56 . . . 6179 1 392 . 1 1 59 59 LYS H H 1 7.844 0.02 . 1 . . . . . 57 . . . 6179 1 393 . 1 1 59 59 LYS N N 15 113.240 0.2 . 1 . . . . . 57 . . . 6179 1 394 . 1 1 59 59 LYS HA H 1 4.130 0.02 . 1 . . . . . 57 . . . 6179 1 395 . 1 1 59 59 LYS HB2 H 1 1.732 0.02 . 1 . . . . . 57 . . . 6179 1 396 . 1 1 59 59 LYS HG2 H 1 1.367 0.02 . 1 . . . . . 57 . . . 6179 1 397 . 1 1 59 59 LYS HD2 H 1 1.732 0.02 . 1 . . . . . 57 . . . 6179 1 398 . 1 1 59 59 LYS HE2 H 1 2.975 0.02 . 1 . . . . . 57 . . . 6179 1 399 . 1 1 60 60 CYS H H 1 8.262 0.02 . 1 . . . . . 58 . . . 6179 1 400 . 1 1 60 60 CYS N N 15 120.376 0.2 . 1 . . . . . 58 . . . 6179 1 401 . 1 1 60 60 CYS HA H 1 4.477 0.02 . 1 . . . . . 58 . . . 6179 1 402 . 1 1 60 60 CYS HB2 H 1 3.148 0.02 . 2 . . . . . 58 . . . 6179 1 403 . 1 1 60 60 CYS HB3 H 1 2.584 0.02 . 2 . . . . . 58 . . . 6179 1 404 . 1 1 61 61 GLU H H 1 8.149 0.02 . 1 . . . . . 59 . . . 6179 1 405 . 1 1 61 61 GLU N N 15 126.966 0.2 . 1 . . . . . 59 . . . 6179 1 406 . 1 1 61 61 GLU HA H 1 4.095 0.02 . 1 . . . . . 59 . . . 6179 1 407 . 1 1 61 61 GLU HB2 H 1 2.034 0.02 . 2 . . . . . 59 . . . 6179 1 408 . 1 1 61 61 GLU HB3 H 1 1.855 0.02 . 2 . . . . . 59 . . . 6179 1 409 . 1 1 61 61 GLU HG2 H 1 2.176 0.02 . 1 . . . . . 59 . . . 6179 1 stop_ save_