data_6110 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6110 _Entry.Title ; solution structure of a chimeric LEKTI-domain ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2004-02-23 _Entry.Accession_date 2004-02-23 _Entry.Last_release_date 2004-09-28 _Entry.Original_release_date 2004-09-28 _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 H. Tidow . . . 6110 2 T. Lauber . . . 6110 3 P. Roesch . . . 6110 4 U. Marx . C. . 6110 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6110 coupling_constants 1 6110 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 284 6110 '15N chemical shifts' 56 6110 'coupling constants' 15 6110 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 . . 2004-09-28 2004-02-23 original author . 6110 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6110 _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 '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 . . . 6110 1 2 T. Lauber . . . 6110 1 3 K. Vitzithum . . . 6110 1 4 C. Sommerhoff . P. . 6110 1 5 P. Roesch . . . 6110 1 6 U. Marx . C. . 6110 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'putative serine proteinase inhibitor' 6110 1 'chameleon sequence' 6110 1 LEKTI 6110 1 SPINK5 6110 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_LEKTI _Assembly.Sf_category assembly _Assembly.Sf_framecode LEKTI _Assembly.Entry_ID 6110 _Assembly.ID 1 _Assembly.Name 'mutant of LEKTI domain 1' _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 6110 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 Dom1PI 1 $LEKTI_Dom1PI . . . native . . . . . 6110 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 . . CYS 8 8 SG . 1 . 1 CYS 44 44 SG . . . . . . . . . . 6110 1 2 disulfide single . 1 . . CYS 22 22 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . 6110 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 1UUC . LEKTI_Dom1PI . . . '100.00 55 100 100' 6110 1 . EMBL CAB40839.1 . 'LEKTI precursor [Homo sapiens]' . . . '4.98 1064 96 96' 6110 1 . EMBL CAB96877.1 . 'serine protease inhibitor Kazal type 5[Homo sapiens]' . . . '4.61 1064 89 89' 6110 1 . REF NP_006837.1 . ; serine protease inhibitor, Kazal type,5; lymphoepithelial Kazal-type-related inhibitor [Homosapiens] ; . . . '4.98 1064 96 96' 6110 1 . SWISS-PROT Q9NQ38 . ; ISK5_HUMAN Serine protease inhibitorKazal-type 5 precursor (Lympho-epithelial Kazal-typerelated inhibitor) (LEKTI) [Contains: Hemofiltratepeptide HF6478; Hemofiltrate peptide HF7665] ; . . . '4.61 1064 89 89' 6110 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'mutant of LEKTI domain 1' system 6110 1 Dom1PI abbreviation 6110 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LEKTI_Dom1PI _Entity.Sf_category entity _Entity.Sf_framecode LEKTI_Dom1PI _Entity.Entry_ID 6110 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'mutant of serine proteinase inhibitor LEKTI' _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 ; KNEDQEMCHEFQAFMKNGKL FCPQDKKPIQSLDGIMFINK CATCKMILEKEAKSQ ; _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 55 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2013-11-03 loop_ _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 no PDB 1UUC . "Solution Structure Of A Chimeric Lekti-Domain" . . . . . 100.00 55 100.00 100.00 6.30e-31 . . . . 6110 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'mutant of serine proteinase inhibitor LEKTI' common 6110 1 F28P_F29I variant 6110 1 'LEKTI Dom1PI' abbreviation 6110 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 1 LYS . 6110 1 2 2 ASN . 6110 1 3 3 GLU . 6110 1 4 4 ASP . 6110 1 5 5 GLN . 6110 1 6 6 GLU . 6110 1 7 7 MET . 6110 1 8 8 CYS . 6110 1 9 9 HIS . 6110 1 10 10 GLU . 6110 1 11 11 PHE . 6110 1 12 12 GLN . 6110 1 13 13 ALA . 6110 1 14 14 PHE . 6110 1 15 15 MET . 6110 1 16 16 LYS . 6110 1 17 17 ASN . 6110 1 18 18 GLY . 6110 1 19 19 LYS . 6110 1 20 20 LEU . 6110 1 21 21 PHE . 6110 1 22 22 CYS . 6110 1 23 23 PRO . 6110 1 24 24 GLN . 6110 1 25 25 ASP . 6110 1 26 26 LYS . 6110 1 27 27 LYS . 6110 1 28 28 PRO . 6110 1 29 29 ILE . 6110 1 30 30 GLN . 6110 1 31 31 SER . 6110 1 32 32 LEU . 6110 1 33 33 ASP . 6110 1 34 34 GLY . 6110 1 35 35 ILE . 6110 1 36 36 MET . 6110 1 37 37 PHE . 6110 1 38 38 ILE . 6110 1 39 39 ASN . 6110 1 40 40 LYS . 6110 1 41 41 CYS . 6110 1 42 42 ALA . 6110 1 43 43 THR . 6110 1 44 44 CYS . 6110 1 45 45 LYS . 6110 1 46 46 MET . 6110 1 47 47 ILE . 6110 1 48 48 LEU . 6110 1 49 49 GLU . 6110 1 50 50 LYS . 6110 1 51 51 GLU . 6110 1 52 52 ALA . 6110 1 53 53 LYS . 6110 1 54 54 SER . 6110 1 55 55 GLN . 6110 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 . LYS 1 1 6110 1 . ASN 2 2 6110 1 . GLU 3 3 6110 1 . ASP 4 4 6110 1 . GLN 5 5 6110 1 . GLU 6 6 6110 1 . MET 7 7 6110 1 . CYS 8 8 6110 1 . HIS 9 9 6110 1 . GLU 10 10 6110 1 . PHE 11 11 6110 1 . GLN 12 12 6110 1 . ALA 13 13 6110 1 . PHE 14 14 6110 1 . MET 15 15 6110 1 . LYS 16 16 6110 1 . ASN 17 17 6110 1 . GLY 18 18 6110 1 . LYS 19 19 6110 1 . LEU 20 20 6110 1 . PHE 21 21 6110 1 . CYS 22 22 6110 1 . PRO 23 23 6110 1 . GLN 24 24 6110 1 . ASP 25 25 6110 1 . LYS 26 26 6110 1 . LYS 27 27 6110 1 . PRO 28 28 6110 1 . ILE 29 29 6110 1 . GLN 30 30 6110 1 . SER 31 31 6110 1 . LEU 32 32 6110 1 . ASP 33 33 6110 1 . GLY 34 34 6110 1 . ILE 35 35 6110 1 . MET 36 36 6110 1 . PHE 37 37 6110 1 . ILE 38 38 6110 1 . ASN 39 39 6110 1 . LYS 40 40 6110 1 . CYS 41 41 6110 1 . ALA 42 42 6110 1 . THR 43 43 6110 1 . CYS 44 44 6110 1 . LYS 45 45 6110 1 . MET 46 46 6110 1 . ILE 47 47 6110 1 . LEU 48 48 6110 1 . GLU 49 49 6110 1 . LYS 50 50 6110 1 . GLU 51 51 6110 1 . ALA 52 52 6110 1 . LYS 53 53 6110 1 . SER 54 54 6110 1 . GLN 55 55 6110 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 6110 _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_Dom1PI . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6110 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 6110 _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_Dom1PI . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli Origami DE3 . . . . . . . . . . . . . . 'T7-expression vector' . . . . . . 6110 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6110 _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 'mutant of serine proteinase inhibitor LEKTI' . . . 1 $LEKTI_Dom1PI . . 1.5 . . mM . . . . 6110 1 2 'potassium phosphate' . . . . . . . 10 . . mM . . . . 6110 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6110 _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 'mutant of serine proteinase inhibitor LEKTI' '[U-100% 15N]' . . 1 $LEKTI_Dom1PI . . 1.3 . . mM . . . . 6110 2 2 'potassium phosphate' . . . . . . . 10 . . mM . . . . 6110 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 6110 _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 5.0 0.1 pH 6110 1 temperature 298 0.5 K 6110 1 'ionic strength' 10 . mM 6110 1 pressure 1 . atm 6110 1 stop_ save_ ############################ # Computer software used # ############################ save_NDEE _Software.Sf_category software _Software.Sf_framecode NDEE _Software.Entry_ID 6110 _Software.ID 1 _Software.Name NDEE _Software.Version . _Software.Details . save_ save_NMRview _Software.Sf_category software _Software.Sf_framecode NMRview _Software.Entry_ID 6110 _Software.ID 2 _Software.Name NMRview _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6110 _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 6110 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 6110 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 6110 _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 . . . . . . . . . . . . . . . . 6110 1 2 2D-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6110 1 3 2D-NOESY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6110 1 4 1H,15N-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6110 1 5 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6110 1 6 3D-1H,15N-TOCSY-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6110 1 7 3D-1H,15N-NOESY-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6110 1 8 3D-1H,15N,15N-HMQC-NOESY-HSQC . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6110 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 6110 _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 6110 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6110 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 6110 _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 . 6110 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 1 1 LYS HA H 1 4.043 0.02 . 1 . . . . . . . . 6110 1 2 . 1 1 1 1 LYS HB2 H 1 1.898 0.02 . 1 . . . . . . . . 6110 1 3 . 1 1 1 1 LYS HG2 H 1 1.418 0.02 . 1 . . . . . . . . 6110 1 4 . 1 1 1 1 LYS HD2 H 1 1.687 0.02 . 1 . . . . . . . . 6110 1 5 . 1 1 1 1 LYS HE2 H 1 2.984 0.02 . 1 . . . . . . . . 6110 1 6 . 1 1 2 2 ASN HA H 1 4.658 0.02 . 1 . . . . . . . . 6110 1 7 . 1 1 2 2 ASN HB2 H 1 2.887 0.02 . 2 . . . . . . . . 6110 1 8 . 1 1 2 2 ASN HB3 H 1 2.792 0.02 . 2 . . . . . . . . 6110 1 9 . 1 1 2 2 ASN ND2 N 15 112.911 0.05 . 1 . . . . . . . . 6110 1 10 . 1 1 2 2 ASN HD21 H 1 7.676 0.02 . 2 . . . . . . . . 6110 1 11 . 1 1 2 2 ASN HD22 H 1 6.965 0.02 . 2 . . . . . . . . 6110 1 12 . 1 1 3 3 GLU H H 1 8.928 0.02 . 1 . . . . . . . . 6110 1 13 . 1 1 3 3 GLU HA H 1 4.190 0.02 . 1 . . . . . . . . 6110 1 14 . 1 1 3 3 GLU HB2 H 1 1.941 0.02 . 1 . . . . . . . . 6110 1 15 . 1 1 3 3 GLU HG2 H 1 2.294 0.02 . 1 . . . . . . . . 6110 1 16 . 1 1 3 3 GLU N N 15 121.906 0.05 . 1 . . . . . . . . 6110 1 17 . 1 1 4 4 ASP H H 1 8.341 0.02 . 1 . . . . . . . . 6110 1 18 . 1 1 4 4 ASP HA H 1 4.450 0.02 . 1 . . . . . . . . 6110 1 19 . 1 1 4 4 ASP HB2 H 1 2.654 0.02 . 1 . . . . . . . . 6110 1 20 . 1 1 4 4 ASP N N 15 120.122 0.05 . 1 . . . . . . . . 6110 1 21 . 1 1 5 5 GLN H H 1 8.159 0.02 . 1 . . . . . . . . 6110 1 22 . 1 1 5 5 GLN HA H 1 4.063 0.02 . 1 . . . . . . . . 6110 1 23 . 1 1 5 5 GLN HB2 H 1 2.011 0.02 . 1 . . . . . . . . 6110 1 24 . 1 1 5 5 GLN HG2 H 1 2.322 0.02 . 1 . . . . . . . . 6110 1 25 . 1 1 5 5 GLN N N 15 119.201 0.05 . 1 . . . . . . . . 6110 1 26 . 1 1 6 6 GLU H H 1 8.257 0.02 . 1 . . . . . . . . 6110 1 27 . 1 1 6 6 GLU HA H 1 4.090 0.02 . 1 . . . . . . . . 6110 1 28 . 1 1 6 6 GLU HB2 H 1 2.037 0.02 . 1 . . . . . . . . 6110 1 29 . 1 1 6 6 GLU HG2 H 1 2.294 0.02 . 1 . . . . . . . . 6110 1 30 . 1 1 6 6 GLU N N 15 120.611 0.05 . 1 . . . . . . . . 6110 1 31 . 1 1 7 7 MET H H 1 8.341 0.02 . 1 . . . . . . . . 6110 1 32 . 1 1 7 7 MET HA H 1 4.212 0.02 . 1 . . . . . . . . 6110 1 33 . 1 1 7 7 MET HB2 H 1 2.286 0.02 . 1 . . . . . . . . 6110 1 34 . 1 1 7 7 MET HG2 H 1 2.654 0.02 . 1 . . . . . . . . 6110 1 35 . 1 1 7 7 MET N N 15 120.338 0.05 . 1 . . . . . . . . 6110 1 36 . 1 1 8 8 CYS H H 1 8.080 0.02 . 1 . . . . . . . . 6110 1 37 . 1 1 8 8 CYS HA H 1 4.148 0.02 . 1 . . . . . . . . 6110 1 38 . 1 1 8 8 CYS HB2 H 1 2.932 0.02 . 1 . . . . . . . . 6110 1 39 . 1 1 8 8 CYS N N 15 119.778 0.05 . 1 . . . . . . . . 6110 1 40 . 1 1 9 9 HIS H H 1 8.111 0.02 . 1 . . . . . . . . 6110 1 41 . 1 1 9 9 HIS HA H 1 4.560 0.02 . 1 . . . . . . . . 6110 1 42 . 1 1 9 9 HIS HB2 H 1 3.144 0.02 . 2 . . . . . . . . 6110 1 43 . 1 1 9 9 HIS HB3 H 1 3.026 0.02 . 2 . . . . . . . . 6110 1 44 . 1 1 9 9 HIS HD2 H 1 7.222 0.02 . 1 . . . . . . . . 6110 1 45 . 1 1 9 9 HIS HE1 H 1 8.505 0.02 . 1 . . . . . . . . 6110 1 46 . 1 1 9 9 HIS N N 15 120.164 0.05 . 1 . . . . . . . . 6110 1 47 . 1 1 10 10 GLU H H 1 8.240 0.02 . 1 . . . . . . . . 6110 1 48 . 1 1 10 10 GLU HA H 1 4.230 0.02 . 1 . . . . . . . . 6110 1 49 . 1 1 10 10 GLU HB2 H 1 1.925 0.02 . 1 . . . . . . . . 6110 1 50 . 1 1 10 10 GLU HG2 H 1 2.191 0.02 . 1 . . . . . . . . 6110 1 51 . 1 1 10 10 GLU N N 15 122.240 0.05 . 1 . . . . . . . . 6110 1 52 . 1 1 11 11 PHE H H 1 7.620 0.02 . 1 . . . . . . . . 6110 1 53 . 1 1 11 11 PHE HA H 1 4.700 0.02 . 1 . . . . . . . . 6110 1 54 . 1 1 11 11 PHE HB2 H 1 3.589 0.02 . 2 . . . . . . . . 6110 1 55 . 1 1 11 11 PHE HB3 H 1 2.738 0.02 . 2 . . . . . . . . 6110 1 56 . 1 1 11 11 PHE HD2 H 1 6.976 0.02 . 1 . . . . . . . . 6110 1 57 . 1 1 11 11 PHE HE2 H 1 7.209 0.02 . 1 . . . . . . . . 6110 1 58 . 1 1 11 11 PHE N N 15 116.030 0.05 . 1 . . . . . . . . 6110 1 59 . 1 1 12 12 GLN H H 1 7.572 0.02 . 1 . . . . . . . . 6110 1 60 . 1 1 12 12 GLN HA H 1 3.831 0.02 . 1 . . . . . . . . 6110 1 61 . 1 1 12 12 GLN HB2 H 1 2.074 0.02 . 1 . . . . . . . . 6110 1 62 . 1 1 12 12 GLN HG2 H 1 2.437 0.02 . 1 . . . . . . . . 6110 1 63 . 1 1 12 12 GLN HE21 H 1 7.383 0.02 . 2 . . . . . . . . 6110 1 64 . 1 1 12 12 GLN HE22 H 1 6.826 0.02 . 2 . . . . . . . . 6110 1 65 . 1 1 12 12 GLN NE2 N 15 111.097 0.05 . 1 . . . . . . . . 6110 1 66 . 1 1 12 12 GLN N N 15 120.192 0.05 . 1 . . . . . . . . 6110 1 67 . 1 1 13 13 ALA H H 1 7.943 0.02 . 1 . . . . . . . . 6110 1 68 . 1 1 13 13 ALA HA H 1 4.068 0.02 . 1 . . . . . . . . 6110 1 69 . 1 1 13 13 ALA HB1 H 1 1.004 0.02 . 1 . . . . . . . . 6110 1 70 . 1 1 13 13 ALA HB2 H 1 1.004 0.02 . 1 . . . . . . . . 6110 1 71 . 1 1 13 13 ALA HB3 H 1 1.004 0.02 . 1 . . . . . . . . 6110 1 72 . 1 1 13 13 ALA N N 15 118.582 0.05 . 1 . . . . . . . . 6110 1 73 . 1 1 14 14 PHE H H 1 7.654 0.02 . 1 . . . . . . . . 6110 1 74 . 1 1 14 14 PHE HA H 1 4.740 0.02 . 1 . . . . . . . . 6110 1 75 . 1 1 14 14 PHE HB2 H 1 3.877 0.02 . 2 . . . . . . . . 6110 1 76 . 1 1 14 14 PHE HB3 H 1 2.979 0.02 . 2 . . . . . . . . 6110 1 77 . 1 1 14 14 PHE HD2 H 1 7.403 0.02 . 1 . . . . . . . . 6110 1 78 . 1 1 14 14 PHE HE2 H 1 7.461 0.02 . 1 . . . . . . . . 6110 1 79 . 1 1 14 14 PHE N N 15 115.694 0.05 . 1 . . . . . . . . 6110 1 80 . 1 1 15 15 MET H H 1 7.407 0.02 . 1 . . . . . . . . 6110 1 81 . 1 1 15 15 MET HA H 1 5.033 0.02 . 1 . . . . . . . . 6110 1 82 . 1 1 15 15 MET HB2 H 1 2.085 0.02 . 1 . . . . . . . . 6110 1 83 . 1 1 15 15 MET HG2 H 1 2.661 0.02 . 2 . . . . . . . . 6110 1 84 . 1 1 15 15 MET HG3 H 1 2.338 0.02 . 2 . . . . . . . . 6110 1 85 . 1 1 15 15 MET N N 15 120.534 0.05 . 1 . . . . . . . . 6110 1 86 . 1 1 16 16 LYS H H 1 9.370 0.02 . 1 . . . . . . . . 6110 1 87 . 1 1 16 16 LYS HA H 1 4.547 0.02 . 1 . . . . . . . . 6110 1 88 . 1 1 16 16 LYS HB2 H 1 1.805 0.02 . 1 . . . . . . . . 6110 1 89 . 1 1 16 16 LYS HG2 H 1 1.382 0.02 . 1 . . . . . . . . 6110 1 90 . 1 1 16 16 LYS N N 15 123.853 0.05 . 1 . . . . . . . . 6110 1 91 . 1 1 17 17 ASN H H 1 9.528 0.02 . 1 . . . . . . . . 6110 1 92 . 1 1 17 17 ASN HA H 1 4.381 0.02 . 1 . . . . . . . . 6110 1 93 . 1 1 17 17 ASN HB2 H 1 3.066 0.02 . 2 . . . . . . . . 6110 1 94 . 1 1 17 17 ASN HB3 H 1 2.820 0.02 . 2 . . . . . . . . 6110 1 95 . 1 1 17 17 ASN HD21 H 1 7.624 0.02 . 2 . . . . . . . . 6110 1 96 . 1 1 17 17 ASN HD22 H 1 6.977 0.02 . 2 . . . . . . . . 6110 1 97 . 1 1 17 17 ASN N N 15 124.656 0.05 . 1 . . . . . . . . 6110 1 98 . 1 1 17 17 ASN ND2 N 15 112.603 0.05 . 1 . . . . . . . . 6110 1 99 . 1 1 18 18 GLY H H 1 8.746 0.02 . 1 . . . . . . . . 6110 1 100 . 1 1 18 18 GLY HA2 H 1 4.093 0.02 . 2 . . . . . . . . 6110 1 101 . 1 1 18 18 GLY HA3 H 1 3.498 0.02 . 2 . . . . . . . . 6110 1 102 . 1 1 18 18 GLY N N 15 103.381 0.05 . 1 . . . . . . . . 6110 1 103 . 1 1 19 19 LYS H H 1 7.678 0.02 . 1 . . . . . . . . 6110 1 104 . 1 1 19 19 LYS HA H 1 4.659 0.02 . 1 . . . . . . . . 6110 1 105 . 1 1 19 19 LYS HB2 H 1 1.726 0.02 . 2 . . . . . . . . 6110 1 106 . 1 1 19 19 LYS HB3 H 1 1.361 0.02 . 2 . . . . . . . . 6110 1 107 . 1 1 19 19 LYS HG2 H 1 1.164 0.02 . 1 . . . . . . . . 6110 1 108 . 1 1 19 19 LYS HD2 H 1 1.596 0.02 . 1 . . . . . . . . 6110 1 109 . 1 1 19 19 LYS N N 15 119.265 0.05 . 1 . . . . . . . . 6110 1 110 . 1 1 20 20 LEU H H 1 9.512 0.02 . 1 . . . . . . . . 6110 1 111 . 1 1 20 20 LEU HA H 1 4.530 0.02 . 1 . . . . . . . . 6110 1 112 . 1 1 20 20 LEU HB2 H 1 1.707 0.02 . 2 . . . . . . . . 6110 1 113 . 1 1 20 20 LEU HB3 H 1 1.278 0.02 . 2 . . . . . . . . 6110 1 114 . 1 1 20 20 LEU HG H 1 1.344 0.02 . 1 . . . . . . . . 6110 1 115 . 1 1 20 20 LEU HD21 H 1 0.672 0.02 . 1 . . . . . . . . 6110 1 116 . 1 1 20 20 LEU HD22 H 1 0.672 0.02 . 1 . . . . . . . . 6110 1 117 . 1 1 20 20 LEU HD23 H 1 0.672 0.02 . 1 . . . . . . . . 6110 1 118 . 1 1 20 20 LEU N N 15 124.875 0.05 . 1 . . . . . . . . 6110 1 119 . 1 1 21 21 PHE H H 1 8.213 0.02 . 1 . . . . . . . . 6110 1 120 . 1 1 21 21 PHE HA H 1 4.637 0.02 . 1 . . . . . . . . 6110 1 121 . 1 1 21 21 PHE HB2 H 1 3.036 0.02 . 1 . . . . . . . . 6110 1 122 . 1 1 21 21 PHE HD2 H 1 7.131 0.02 . 1 . . . . . . . . 6110 1 123 . 1 1 21 21 PHE HE2 H 1 7.314 0.02 . 1 . . . . . . . . 6110 1 124 . 1 1 21 21 PHE N N 15 127.552 0.05 . 1 . . . . . . . . 6110 1 125 . 1 1 22 22 CYS H H 1 8.307 0.02 . 1 . . . . . . . . 6110 1 126 . 1 1 22 22 CYS HA H 1 4.490 0.02 . 1 . . . . . . . . 6110 1 127 . 1 1 22 22 CYS HB2 H 1 2.924 0.02 . 2 . . . . . . . . 6110 1 128 . 1 1 22 22 CYS HB3 H 1 2.583 0.02 . 2 . . . . . . . . 6110 1 129 . 1 1 22 22 CYS N N 15 122.719 0.05 . 1 . . . . . . . . 6110 1 130 . 1 1 23 23 PRO HA H 1 4.369 0.02 . 1 . . . . . . . . 6110 1 131 . 1 1 23 23 PRO HB2 H 1 1.889 0.02 . 1 . . . . . . . . 6110 1 132 . 1 1 23 23 PRO HG2 H 1 1.730 0.02 . 1 . . . . . . . . 6110 1 133 . 1 1 23 23 PRO HD2 H 1 3.435 0.02 . 2 . . . . . . . . 6110 1 134 . 1 1 23 23 PRO HD3 H 1 3.231 0.02 . 2 . . . . . . . . 6110 1 135 . 1 1 24 24 GLN H H 1 8.329 0.02 . 1 . . . . . . . . 6110 1 136 . 1 1 24 24 GLN HA H 1 4.450 0.02 . 1 . . . . . . . . 6110 1 137 . 1 1 24 24 GLN HB2 H 1 1.901 0.02 . 1 . . . . . . . . 6110 1 138 . 1 1 24 24 GLN HG2 H 1 2.189 0.02 . 2 . . . . . . . . 6110 1 139 . 1 1 24 24 GLN HG3 H 1 2.070 0.02 . 2 . . . . . . . . 6110 1 140 . 1 1 24 24 GLN N N 15 120.360 0.05 . 1 . . . . . . . . 6110 1 141 . 1 1 25 25 ASP H H 1 8.450 0.02 . 1 . . . . . . . . 6110 1 142 . 1 1 25 25 ASP HA H 1 4.960 0.02 . 1 . . . . . . . . 6110 1 143 . 1 1 25 25 ASP HB2 H 1 2.582 0.02 . 1 . . . . . . . . 6110 1 144 . 1 1 25 25 ASP N N 15 121.408 0.05 . 1 . . . . . . . . 6110 1 145 . 1 1 26 26 LYS H H 1 8.305 0.02 . 1 . . . . . . . . 6110 1 146 . 1 1 26 26 LYS HA H 1 4.255 0.02 . 1 . . . . . . . . 6110 1 147 . 1 1 26 26 LYS HB2 H 1 1.856 0.02 . 1 . . . . . . . . 6110 1 148 . 1 1 26 26 LYS HG2 H 1 1.385 0.02 . 1 . . . . . . . . 6110 1 149 . 1 1 26 26 LYS HD2 H 1 1.695 0.02 . 1 . . . . . . . . 6110 1 150 . 1 1 26 26 LYS N N 15 121.215 0.05 . 1 . . . . . . . . 6110 1 151 . 1 1 27 27 LYS H H 1 8.117 0.02 . 1 . . . . . . . . 6110 1 152 . 1 1 27 27 LYS HA H 1 4.511 0.02 . 1 . . . . . . . . 6110 1 153 . 1 1 27 27 LYS HB2 H 1 1.768 0.02 . 2 . . . . . . . . 6110 1 154 . 1 1 27 27 LYS HB3 H 1 1.705 0.02 . 2 . . . . . . . . 6110 1 155 . 1 1 27 27 LYS HG2 H 1 1.409 0.02 . 1 . . . . . . . . 6110 1 156 . 1 1 27 27 LYS N N 15 122.338 0.05 . 1 . . . . . . . . 6110 1 157 . 1 1 28 28 PRO HA H 1 4.391 0.02 . 1 . . . . . . . . 6110 1 158 . 1 1 28 28 PRO HB2 H 1 2.240 0.02 . 1 . . . . . . . . 6110 1 159 . 1 1 28 28 PRO HG2 H 1 1.975 0.02 . 1 . . . . . . . . 6110 1 160 . 1 1 28 28 PRO HD2 H 1 3.732 0.02 . 2 . . . . . . . . 6110 1 161 . 1 1 28 28 PRO HD3 H 1 3.587 0.02 . 2 . . . . . . . . 6110 1 162 . 1 1 29 29 ILE H H 1 8.036 0.02 . 1 . . . . . . . . 6110 1 163 . 1 1 29 29 ILE HA H 1 4.140 0.02 . 1 . . . . . . . . 6110 1 164 . 1 1 29 29 ILE HB H 1 1.833 0.02 . 1 . . . . . . . . 6110 1 165 . 1 1 29 29 ILE HG12 H 1 1.461 0.02 . 1 . . . . . . . . 6110 1 166 . 1 1 29 29 ILE HG21 H 1 1.169 0.02 . 1 . . . . . . . . 6110 1 167 . 1 1 29 29 ILE HG22 H 1 1.169 0.02 . 1 . . . . . . . . 6110 1 168 . 1 1 29 29 ILE HG23 H 1 1.169 0.02 . 1 . . . . . . . . 6110 1 169 . 1 1 29 29 ILE HD11 H 1 0.886 0.02 . 1 . . . . . . . . 6110 1 170 . 1 1 29 29 ILE HD12 H 1 0.886 0.02 . 1 . . . . . . . . 6110 1 171 . 1 1 29 29 ILE HD13 H 1 0.886 0.02 . 1 . . . . . . . . 6110 1 172 . 1 1 29 29 ILE N N 15 120.214 0.05 . 1 . . . . . . . . 6110 1 173 . 1 1 30 30 GLN H H 1 8.431 0.02 . 1 . . . . . . . . 6110 1 174 . 1 1 30 30 GLN HA H 1 4.397 0.02 . 1 . . . . . . . . 6110 1 175 . 1 1 30 30 GLN HB2 H 1 2.091 0.02 . 2 . . . . . . . . 6110 1 176 . 1 1 30 30 GLN HB3 H 1 1.954 0.02 . 2 . . . . . . . . 6110 1 177 . 1 1 30 30 GLN HG2 H 1 2.321 0.02 . 1 . . . . . . . . 6110 1 178 . 1 1 30 30 GLN HE21 H 1 7.532 0.02 . 2 . . . . . . . . 6110 1 179 . 1 1 30 30 GLN HE22 H 1 6.828 0.02 . 2 . . . . . . . . 6110 1 180 . 1 1 30 30 GLN N N 15 123.435 0.05 . 1 . . . . . . . . 6110 1 181 . 1 1 30 30 GLN NE2 N 15 112.133 0.05 . 1 . . . . . . . . 6110 1 182 . 1 1 31 31 SER H H 1 8.232 0.02 . 1 . . . . . . . . 6110 1 183 . 1 1 31 31 SER HA H 1 4.515 0.02 . 1 . . . . . . . . 6110 1 184 . 1 1 31 31 SER HB2 H 1 4.008 0.02 . 2 . . . . . . . . 6110 1 185 . 1 1 31 31 SER HB3 H 1 3.850 0.02 . 2 . . . . . . . . 6110 1 186 . 1 1 31 31 SER N N 15 116.661 0.05 . 1 . . . . . . . . 6110 1 187 . 1 1 32 32 LEU H H 1 8.570 0.02 . 1 . . . . . . . . 6110 1 188 . 1 1 32 32 LEU HA H 1 4.252 0.02 . 1 . . . . . . . . 6110 1 189 . 1 1 32 32 LEU HB2 H 1 1.900 0.02 . 1 . . . . . . . . 6110 1 190 . 1 1 32 32 LEU HG H 1 1.661 0.02 . 1 . . . . . . . . 6110 1 191 . 1 1 32 32 LEU HD11 H 1 0.937 0.02 . 2 . . . . . . . . 6110 1 192 . 1 1 32 32 LEU HD12 H 1 0.937 0.02 . 2 . . . . . . . . 6110 1 193 . 1 1 32 32 LEU HD13 H 1 0.937 0.02 . 2 . . . . . . . . 6110 1 194 . 1 1 32 32 LEU HD21 H 1 0.881 0.02 . 2 . . . . . . . . 6110 1 195 . 1 1 32 32 LEU HD22 H 1 0.881 0.02 . 2 . . . . . . . . 6110 1 196 . 1 1 32 32 LEU HD23 H 1 0.881 0.02 . 2 . . . . . . . . 6110 1 197 . 1 1 32 32 LEU N N 15 123.982 0.05 . 1 . . . . . . . . 6110 1 198 . 1 1 33 33 ASP H H 1 8.319 0.02 . 1 . . . . . . . . 6110 1 199 . 1 1 33 33 ASP HA H 1 4.490 0.02 . 1 . . . . . . . . 6110 1 200 . 1 1 33 33 ASP HB2 H 1 2.638 0.02 . 1 . . . . . . . . 6110 1 201 . 1 1 33 33 ASP N N 15 118.297 0.05 . 1 . . . . . . . . 6110 1 202 . 1 1 34 34 GLY H H 1 8.150 0.02 . 1 . . . . . . . . 6110 1 203 . 1 1 34 34 GLY HA2 H 1 3.987 0.02 . 2 . . . . . . . . 6110 1 204 . 1 1 34 34 GLY HA3 H 1 3.856 0.02 . 2 . . . . . . . . 6110 1 205 . 1 1 34 34 GLY N N 15 109.095 0.05 . 1 . . . . . . . . 6110 1 206 . 1 1 35 35 ILE H H 1 7.972 0.02 . 1 . . . . . . . . 6110 1 207 . 1 1 35 35 ILE HA H 1 3.987 0.02 . 1 . . . . . . . . 6110 1 208 . 1 1 35 35 ILE HB H 1 1.900 0.02 . 1 . . . . . . . . 6110 1 209 . 1 1 35 35 ILE HG12 H 1 1.502 0.02 . 1 . . . . . . . . 6110 1 210 . 1 1 35 35 ILE HG13 H 1 1.150 0.02 . 2 . . . . . . . . 6110 1 211 . 1 1 35 35 ILE HD11 H 1 0.842 0.02 . 1 . . . . . . . . 6110 1 212 . 1 1 35 35 ILE HD12 H 1 0.842 0.02 . 1 . . . . . . . . 6110 1 213 . 1 1 35 35 ILE HD13 H 1 0.842 0.02 . 1 . . . . . . . . 6110 1 214 . 1 1 35 35 ILE N N 15 121.678 0.05 . 1 . . . . . . . . 6110 1 215 . 1 1 36 36 MET H H 1 8.332 0.02 . 1 . . . . . . . . 6110 1 216 . 1 1 36 36 MET HA H 1 4.540 0.02 . 1 . . . . . . . . 6110 1 217 . 1 1 36 36 MET HB2 H 1 2.080 0.02 . 1 . . . . . . . . 6110 1 218 . 1 1 36 36 MET HG2 H 1 2.864 0.02 . 2 . . . . . . . . 6110 1 219 . 1 1 36 36 MET HG3 H 1 2.604 0.02 . 2 . . . . . . . . 6110 1 220 . 1 1 36 36 MET N N 15 121.383 0.05 . 1 . . . . . . . . 6110 1 221 . 1 1 37 37 PHE H H 1 8.214 0.02 . 1 . . . . . . . . 6110 1 222 . 1 1 37 37 PHE HA H 1 4.496 0.02 . 1 . . . . . . . . 6110 1 223 . 1 1 37 37 PHE HB2 H 1 3.162 0.02 . 1 . . . . . . . . 6110 1 224 . 1 1 37 37 PHE HD2 H 1 6.978 0.02 . 1 . . . . . . . . 6110 1 225 . 1 1 37 37 PHE HE2 H 1 7.208 0.02 . 1 . . . . . . . . 6110 1 226 . 1 1 37 37 PHE HZ H 1 7.244 0.02 . 1 . . . . . . . . 6110 1 227 . 1 1 37 37 PHE N N 15 121.557 0.05 . 1 . . . . . . . . 6110 1 228 . 1 1 38 38 ILE H H 1 8.080 0.02 . 1 . . . . . . . . 6110 1 229 . 1 1 38 38 ILE HA H 1 3.824 0.02 . 1 . . . . . . . . 6110 1 230 . 1 1 38 38 ILE HB H 1 1.897 0.02 . 1 . . . . . . . . 6110 1 231 . 1 1 38 38 ILE HG12 H 1 1.583 0.02 . 2 . . . . . . . . 6110 1 232 . 1 1 38 38 ILE HG13 H 1 1.267 0.02 . 2 . . . . . . . . 6110 1 233 . 1 1 38 38 ILE HG21 H 1 0.878 0.02 . 1 . . . . . . . . 6110 1 234 . 1 1 38 38 ILE HG22 H 1 0.878 0.02 . 1 . . . . . . . . 6110 1 235 . 1 1 38 38 ILE HG23 H 1 0.878 0.02 . 1 . . . . . . . . 6110 1 236 . 1 1 38 38 ILE N N 15 120.783 0.05 . 1 . . . . . . . . 6110 1 237 . 1 1 39 39 ASN H H 1 8.332 0.02 . 1 . . . . . . . . 6110 1 238 . 1 1 39 39 ASN HA H 1 4.540 0.02 . 1 . . . . . . . . 6110 1 239 . 1 1 39 39 ASN HB2 H 1 2.856 0.02 . 1 . . . . . . . . 6110 1 240 . 1 1 39 39 ASN HD21 H 1 7.616 0.02 . 2 . . . . . . . . 6110 1 241 . 1 1 39 39 ASN N N 15 121.383 0.05 . 1 . . . . . . . . 6110 1 242 . 1 1 39 39 ASN HD22 H 1 6.928 0.02 . 2 . . . . . . . . 6110 1 243 . 1 1 39 39 ASN ND2 N 15 112.168 0.05 . 1 . . . . . . . . 6110 1 244 . 1 1 40 40 LYS H H 1 8.434 0.02 . 1 . . . . . . . . 6110 1 245 . 1 1 40 40 LYS HA H 1 3.951 0.02 . 1 . . . . . . . . 6110 1 246 . 1 1 40 40 LYS HB2 H 1 1.778 0.02 . 1 . . . . . . . . 6110 1 247 . 1 1 40 40 LYS HG2 H 1 1.420 0.02 . 1 . . . . . . . . 6110 1 248 . 1 1 40 40 LYS HD2 H 1 1.635 0.02 . 1 . . . . . . . . 6110 1 249 . 1 1 40 40 LYS HE2 H 1 2.981 0.02 . 1 . . . . . . . . 6110 1 250 . 1 1 40 40 LYS N N 15 122.950 0.05 . 1 . . . . . . . . 6110 1 251 . 1 1 41 41 CYS H H 1 8.201 0.02 . 1 . . . . . . . . 6110 1 252 . 1 1 41 41 CYS HA H 1 4.523 0.02 . 1 . . . . . . . . 6110 1 253 . 1 1 41 41 CYS HB2 H 1 2.894 0.02 . 2 . . . . . . . . 6110 1 254 . 1 1 41 41 CYS HB3 H 1 2.470 0.02 . 2 . . . . . . . . 6110 1 255 . 1 1 41 41 CYS N N 15 119.739 0.05 . 1 . . . . . . . . 6110 1 256 . 1 1 42 42 ALA H H 1 7.787 0.02 . 1 . . . . . . . . 6110 1 257 . 1 1 42 42 ALA HA H 1 3.826 0.02 . 1 . . . . . . . . 6110 1 258 . 1 1 42 42 ALA HB1 H 1 1.409 0.02 . 1 . . . . . . . . 6110 1 259 . 1 1 42 42 ALA HB2 H 1 1.409 0.02 . 1 . . . . . . . . 6110 1 260 . 1 1 42 42 ALA HB3 H 1 1.409 0.02 . 1 . . . . . . . . 6110 1 261 . 1 1 42 42 ALA N N 15 120.048 0.05 . 1 . . . . . . . . 6110 1 262 . 1 1 43 43 THR H H 1 7.796 0.02 . 1 . . . . . . . . 6110 1 263 . 1 1 43 43 THR HA H 1 3.946 0.02 . 1 . . . . . . . . 6110 1 264 . 1 1 43 43 THR HB H 1 4.205 0.02 . 1 . . . . . . . . 6110 1 265 . 1 1 43 43 THR HG21 H 1 1.183 0.02 . 1 . . . . . . . . 6110 1 266 . 1 1 43 43 THR HG22 H 1 1.183 0.02 . 1 . . . . . . . . 6110 1 267 . 1 1 43 43 THR HG23 H 1 1.183 0.02 . 1 . . . . . . . . 6110 1 268 . 1 1 43 43 THR N N 15 115.021 0.05 . 1 . . . . . . . . 6110 1 269 . 1 1 44 44 CYS H H 1 8.114 0.02 . 1 . . . . . . . . 6110 1 270 . 1 1 44 44 CYS HA H 1 4.497 0.02 . 1 . . . . . . . . 6110 1 271 . 1 1 44 44 CYS HB2 H 1 2.683 0.02 . 1 . . . . . . . . 6110 1 272 . 1 1 44 44 CYS N N 15 118.777 0.05 . 1 . . . . . . . . 6110 1 273 . 1 1 45 45 LYS H H 1 8.371 0.02 . 1 . . . . . . . . 6110 1 274 . 1 1 45 45 LYS HA H 1 3.743 0.02 . 1 . . . . . . . . 6110 1 275 . 1 1 45 45 LYS HB2 H 1 1.903 0.02 . 1 . . . . . . . . 6110 1 276 . 1 1 45 45 LYS HG2 H 1 1.388 0.02 . 1 . . . . . . . . 6110 1 277 . 1 1 45 45 LYS HD2 H 1 1.715 0.02 . 1 . . . . . . . . 6110 1 278 . 1 1 45 45 LYS N N 15 123.686 0.05 . 1 . . . . . . . . 6110 1 279 . 1 1 46 46 MET H H 1 7.400 0.02 . 1 . . . . . . . . 6110 1 280 . 1 1 46 46 MET HA H 1 4.189 0.02 . 1 . . . . . . . . 6110 1 281 . 1 1 46 46 MET HB2 H 1 2.173 0.02 . 1 . . . . . . . . 6110 1 282 . 1 1 46 46 MET HG2 H 1 2.677 0.02 . 1 . . . . . . . . 6110 1 283 . 1 1 46 46 MET N N 15 114.723 0.05 . 1 . . . . . . . . 6110 1 284 . 1 1 47 47 ILE H H 1 7.408 0.02 . 1 . . . . . . . . 6110 1 285 . 1 1 47 47 ILE HA H 1 3.746 0.02 . 1 . . . . . . . . 6110 1 286 . 1 1 47 47 ILE HB H 1 1.935 0.02 . 1 . . . . . . . . 6110 1 287 . 1 1 47 47 ILE HG12 H 1 1.680 0.02 . 2 . . . . . . . . 6110 1 288 . 1 1 47 47 ILE HG13 H 1 1.179 0.02 . 2 . . . . . . . . 6110 1 289 . 1 1 47 47 ILE HG21 H 1 0.846 0.02 . 1 . . . . . . . . 6110 1 290 . 1 1 47 47 ILE HG22 H 1 0.846 0.02 . 1 . . . . . . . . 6110 1 291 . 1 1 47 47 ILE HG23 H 1 0.846 0.02 . 1 . . . . . . . . 6110 1 292 . 1 1 47 47 ILE N N 15 118.543 0.05 . 1 . . . . . . . . 6110 1 293 . 1 1 48 48 LEU H H 1 8.658 0.02 . 1 . . . . . . . . 6110 1 294 . 1 1 48 48 LEU HA H 1 4.124 0.02 . 1 . . . . . . . . 6110 1 295 . 1 1 48 48 LEU HB2 H 1 1.790 0.02 . 1 . . . . . . . . 6110 1 296 . 1 1 48 48 LEU HG H 1 1.637 0.02 . 1 . . . . . . . . 6110 1 297 . 1 1 48 48 LEU HD21 H 1 0.862 0.02 . 1 . . . . . . . . 6110 1 298 . 1 1 48 48 LEU HD22 H 1 0.862 0.02 . 1 . . . . . . . . 6110 1 299 . 1 1 48 48 LEU HD23 H 1 0.862 0.02 . 1 . . . . . . . . 6110 1 300 . 1 1 48 48 LEU N N 15 118.488 0.05 . 1 . . . . . . . . 6110 1 301 . 1 1 49 49 GLU H H 1 8.063 0.02 . 1 . . . . . . . . 6110 1 302 . 1 1 49 49 GLU HA H 1 4.072 0.02 . 1 . . . . . . . . 6110 1 303 . 1 1 49 49 GLU HB2 H 1 2.087 0.02 . 1 . . . . . . . . 6110 1 304 . 1 1 49 49 GLU HG2 H 1 2.655 0.02 . 2 . . . . . . . . 6110 1 305 . 1 1 49 49 GLU HG3 H 1 2.471 0.02 . 2 . . . . . . . . 6110 1 306 . 1 1 49 49 GLU N N 15 116.869 0.05 . 1 . . . . . . . . 6110 1 307 . 1 1 50 50 LYS H H 1 7.539 0.02 . 1 . . . . . . . . 6110 1 308 . 1 1 50 50 LYS HA H 1 4.181 0.02 . 1 . . . . . . . . 6110 1 309 . 1 1 50 50 LYS HB2 H 1 1.924 0.02 . 1 . . . . . . . . 6110 1 310 . 1 1 50 50 LYS HG2 H 1 1.479 0.02 . 1 . . . . . . . . 6110 1 311 . 1 1 50 50 LYS HD2 H 1 1.684 0.02 . 1 . . . . . . . . 6110 1 312 . 1 1 50 50 LYS N N 15 119.678 0.05 . 1 . . . . . . . . 6110 1 313 . 1 1 51 51 GLU H H 1 7.962 0.02 . 1 . . . . . . . . 6110 1 314 . 1 1 51 51 GLU HA H 1 4.180 0.02 . 1 . . . . . . . . 6110 1 315 . 1 1 51 51 GLU HB2 H 1 2.093 0.02 . 2 . . . . . . . . 6110 1 316 . 1 1 51 51 GLU HB3 H 1 1.999 0.02 . 2 . . . . . . . . 6110 1 317 . 1 1 51 51 GLU HG2 H 1 2.405 0.02 . 1 . . . . . . . . 6110 1 318 . 1 1 51 51 GLU N N 15 119.735 0.05 . 1 . . . . . . . . 6110 1 319 . 1 1 52 52 ALA H H 1 7.899 0.02 . 1 . . . . . . . . 6110 1 320 . 1 1 52 52 ALA HA H 1 4.271 0.02 . 1 . . . . . . . . 6110 1 321 . 1 1 52 52 ALA HB1 H 1 1.424 0.02 . 1 . . . . . . . . 6110 1 322 . 1 1 52 52 ALA HB2 H 1 1.424 0.02 . 1 . . . . . . . . 6110 1 323 . 1 1 52 52 ALA HB3 H 1 1.424 0.02 . 1 . . . . . . . . 6110 1 324 . 1 1 52 52 ALA N N 15 122.929 0.05 . 1 . . . . . . . . 6110 1 325 . 1 1 53 53 LYS H H 1 7.940 0.02 . 1 . . . . . . . . 6110 1 326 . 1 1 53 53 LYS HA H 1 4.350 0.02 . 1 . . . . . . . . 6110 1 327 . 1 1 53 53 LYS HB2 H 1 1.826 0.02 . 1 . . . . . . . . 6110 1 328 . 1 1 53 53 LYS HG2 H 1 1.438 0.02 . 1 . . . . . . . . 6110 1 329 . 1 1 53 53 LYS HD2 H 1 1.694 0.02 . 1 . . . . . . . . 6110 1 330 . 1 1 53 53 LYS N N 15 119.236 0.05 . 1 . . . . . . . . 6110 1 331 . 1 1 54 54 SER H H 1 8.207 0.02 . 1 . . . . . . . . 6110 1 332 . 1 1 54 54 SER HA H 1 4.760 0.02 . 1 . . . . . . . . 6110 1 333 . 1 1 54 54 SER HB2 H 1 3.885 0.02 . 1 . . . . . . . . 6110 1 334 . 1 1 54 54 SER N N 15 116.989 0.05 . 1 . . . . . . . . 6110 1 335 . 1 1 55 55 GLN H H 1 7.938 0.02 . 1 . . . . . . . . 6110 1 336 . 1 1 55 55 GLN HA H 1 4.154 0.02 . 1 . . . . . . . . 6110 1 337 . 1 1 55 55 GLN HB2 H 1 2.110 0.02 . 2 . . . . . . . . 6110 1 338 . 1 1 55 55 GLN HB3 H 1 1.916 0.02 . 2 . . . . . . . . 6110 1 339 . 1 1 55 55 GLN HG2 H 1 2.293 0.02 . 1 . . . . . . . . 6110 1 340 . 1 1 55 55 GLN N N 15 126.574 0.05 . 1 . . . . . . . . 6110 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 6110 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 6110 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 6 6 GLU H . . . . 1 1 6 6 GLU HA . . . 5.91 . . 0.2 . . . . . . . . . . . 6110 1 2 3JHNHA . 1 1 7 7 MET H . . . . 1 1 7 7 MET HA . . . 5.42 . . 0.2 . . . . . . . . . . . 6110 1 3 3JHNHA . 1 1 15 15 MET H . . . . 1 1 15 15 MET HA . . . 9.88 . . 0.2 . . . . . . . . . . . 6110 1 4 3JHNHA . 1 1 16 16 LYS H . . . . 1 1 16 16 LYS HA . . . 11.23 . . 0.2 . . . . . . . . . . . 6110 1 5 3JHNHA . 1 1 19 19 LYS H . . . . 1 1 19 19 LYS HA . . . 10.85 . . 0.2 . . . . . . . . . . . 6110 1 6 3JHNHA . 1 1 20 20 LEU H . . . . 1 1 20 20 LEU HA . . . 10.66 . . 0.2 . . . . . . . . . . . 6110 1 7 3JHNHA . 1 1 21 21 PHE H . . . . 1 1 21 21 PHE HA . . . 10.65 . . 0.2 . . . . . . . . . . . 6110 1 8 3JHNHA . 1 1 29 29 ILE H . . . . 1 1 29 29 ILE HA . . . 8.17 . . 0.2 . . . . . . . . . . . 6110 1 9 3JHNHA . 1 1 30 30 GLN H . . . . 1 1 30 30 GLN HA . . . 8.33 . . 0.2 . . . . . . . . . . . 6110 1 10 3JHNHA . 1 1 31 31 SER H . . . . 1 1 31 31 SER HA . . . 8.40 . . 0.2 . . . . . . . . . . . 6110 1 11 3JHNHA . 1 1 35 35 ILE H . . . . 1 1 35 35 ILE HA . . . 8.46 . . 0.2 . . . . . . . . . . . 6110 1 12 3JHNHA . 1 1 36 36 MET H . . . . 1 1 36 36 MET HA . . . 8.31 . . 0.2 . . . . . . . . . . . 6110 1 13 3JHNHA . 1 1 38 38 ILE H . . . . 1 1 38 38 ILE HA . . . 5.67 . . 0.2 . . . . . . . . . . . 6110 1 14 3JHNHA . 1 1 42 42 ALA H . . . . 1 1 42 42 ALA HA . . . 5.34 . . 0.2 . . . . . . . . . . . 6110 1 15 3JHNHA . 1 1 52 52 ALA H . . . . 1 1 52 52 ALA HA . . . 5.79 . . 0.2 . . . . . . . . . . . 6110 1 stop_ save_