data_17763 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17763 _Entry.Title ; NMR solution structure of native TdPI-short ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-06 _Entry.Accession_date 2011-07-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Silvia Bronsoms . . . 17763 2 David Pantoja-Uceda . . . 17763 3 Dusica Gabrijelcic-Geiger . . . 17763 4 Laura Sanglas . . . 17763 5 Francesc Aviles X. . . 17763 6 Jorge Santoro . . . 17763 7 Christian Sommerhoff P. . . 17763 8 Joan Arolas L. . . 17763 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17763 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 17763 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17763 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 356 17763 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 3 . . 2012-05-30 2011-07-11 udpate BMRB 'update entry' 17763 2 . . 2012-02-17 2011-07-11 udpate BMRB 'update entry citation' 17763 1 . . 2011-12-02 2011-07-11 original author 'original release' 17763 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17779 lllb 17763 PDB 2LFK 'BMRB Entry Tracking System' 17763 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17763 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22033478 _Citation.Full_citation . _Citation.Title 'Oxidative folding and structural analyses of a Kunitz-related inhibitor and its disulfide intermediates: functional implications.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 414 _Citation.Journal_issue 3 _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 427 _Citation.Page_last 441 _Citation.Year 2011 _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 Silvia Bronsoms . . . 17763 1 2 David Pantoja-Uceda . . . 17763 1 3 Dusica Gabrijelcic-Geiger . . . 17763 1 4 Laura Sanglas . . . 17763 1 5 Francesc Aviles . X. . 17763 1 6 Jorge Santoro . . . 17763 1 7 Christian Sommerhoff . P. . 17763 1 8 Joan Arolas . L. . 17763 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17763 _Assembly.ID 1 _Assembly.Name TdPI _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 TdPI 1 $TdPI A . yes native no no . . . 17763 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 coordination single . 1 TdPI 1 CYS 6 6 SG . 1 TdPI 1 CYS 33 33 SG . . 6 CYS SG . . 33 CYS SG 17763 1 2 coordination single . 1 TdPI 1 CYS 20 20 SG . 1 TdPI 1 CYS 40 40 SG . . 20 CYS SG . . 40 CYS SG 17763 1 3 coordination single . 1 TdPI 1 CYS 29 29 SG . 1 TdPI 1 CYS 55 55 SG . . 29 CYS SG . . 55 CYS SG 17763 1 4 coordination single . 1 TdPI 1 CYS 34 34 SG . 1 TdPI 1 CYS 51 51 SG . . 34 CYS SG . . 51 CYS SG 17763 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TdPI _Entity.Sf_category entity _Entity.Sf_framecode TdPI _Entity.Entry_ID 17763 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GDKEECTVPIGWSEPVKGLC KARFTRYYCMGNCCKVYEGC YTGGYSRMGECARNCPG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6337.311 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 17779 . IIIb . . . . . 100.00 57 100.00 100.00 5.23e-32 . . . . 17763 1 2 no PDB 2LFK . "Nmr Solution Structure Of Native Tdpi-Short" . . . . . 100.00 57 100.00 100.00 5.23e-32 . . . . 17763 1 3 no PDB 2LFL . "Nmr Solution Structure Of The Intermediate Iiib Of Tdpi-Short" . . . . . 100.00 57 100.00 100.00 5.23e-32 . . . . 17763 1 4 no PDB 2UUX . "Structure Of The Tryptase Inhibitor Tdpi From A Tick" . . . . . 92.98 55 100.00 100.00 3.32e-29 . . . . 17763 1 5 no PDB 2UUY . "Structure Of A Tick Tryptase Inhibitor In Complex With Bovine Trypsin" . . . . . 91.23 52 98.08 98.08 8.14e-28 . . . . 17763 1 6 no GB AAW32666 . "tryptase inhibitor precursor [Rhipicephalus appendiculatus]" . . . . . 96.49 118 100.00 100.00 9.50e-31 . . . . 17763 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 19 GLY . 17763 1 2 20 ASP . 17763 1 3 21 LYS . 17763 1 4 22 GLU . 17763 1 5 23 GLU . 17763 1 6 24 CYS . 17763 1 7 25 THR . 17763 1 8 26 VAL . 17763 1 9 27 PRO . 17763 1 10 28 ILE . 17763 1 11 29 GLY . 17763 1 12 30 TRP . 17763 1 13 31 SER . 17763 1 14 32 GLU . 17763 1 15 33 PRO . 17763 1 16 34 VAL . 17763 1 17 35 LYS . 17763 1 18 36 GLY . 17763 1 19 37 LEU . 17763 1 20 38 CYS . 17763 1 21 39 LYS . 17763 1 22 40 ALA . 17763 1 23 41 ARG . 17763 1 24 42 PHE . 17763 1 25 43 THR . 17763 1 26 44 ARG . 17763 1 27 45 TYR . 17763 1 28 46 TYR . 17763 1 29 47 CYS . 17763 1 30 48 MET . 17763 1 31 49 GLY . 17763 1 32 50 ASN . 17763 1 33 51 CYS . 17763 1 34 52 CYS . 17763 1 35 53 LYS . 17763 1 36 54 VAL . 17763 1 37 55 TYR . 17763 1 38 56 GLU . 17763 1 39 57 GLY . 17763 1 40 58 CYS . 17763 1 41 59 TYR . 17763 1 42 60 THR . 17763 1 43 61 GLY . 17763 1 44 62 GLY . 17763 1 45 63 TYR . 17763 1 46 64 SER . 17763 1 47 65 ARG . 17763 1 48 66 MET . 17763 1 49 67 GLY . 17763 1 50 68 GLU . 17763 1 51 69 CYS . 17763 1 52 70 ALA . 17763 1 53 71 ARG . 17763 1 54 72 ASN . 17763 1 55 73 CYS . 17763 1 56 74 PRO . 17763 1 57 75 GLY . 17763 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 17763 1 . ASP 2 2 17763 1 . LYS 3 3 17763 1 . GLU 4 4 17763 1 . GLU 5 5 17763 1 . CYS 6 6 17763 1 . THR 7 7 17763 1 . VAL 8 8 17763 1 . PRO 9 9 17763 1 . ILE 10 10 17763 1 . GLY 11 11 17763 1 . TRP 12 12 17763 1 . SER 13 13 17763 1 . GLU 14 14 17763 1 . PRO 15 15 17763 1 . VAL 16 16 17763 1 . LYS 17 17 17763 1 . GLY 18 18 17763 1 . LEU 19 19 17763 1 . CYS 20 20 17763 1 . LYS 21 21 17763 1 . ALA 22 22 17763 1 . ARG 23 23 17763 1 . PHE 24 24 17763 1 . THR 25 25 17763 1 . ARG 26 26 17763 1 . TYR 27 27 17763 1 . TYR 28 28 17763 1 . CYS 29 29 17763 1 . MET 30 30 17763 1 . GLY 31 31 17763 1 . ASN 32 32 17763 1 . CYS 33 33 17763 1 . CYS 34 34 17763 1 . LYS 35 35 17763 1 . VAL 36 36 17763 1 . TYR 37 37 17763 1 . GLU 38 38 17763 1 . GLY 39 39 17763 1 . CYS 40 40 17763 1 . TYR 41 41 17763 1 . THR 42 42 17763 1 . GLY 43 43 17763 1 . GLY 44 44 17763 1 . TYR 45 45 17763 1 . SER 46 46 17763 1 . ARG 47 47 17763 1 . MET 48 48 17763 1 . GLY 49 49 17763 1 . GLU 50 50 17763 1 . CYS 51 51 17763 1 . ALA 52 52 17763 1 . ARG 53 53 17763 1 . ASN 54 54 17763 1 . CYS 55 55 17763 1 . PRO 56 56 17763 1 . GLY 57 57 17763 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 17763 _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 $TdPI . 562 plasmid . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . 'it was produced by heterologous overexpression in Escherichia coli Origami2 (DE3) cells (Novagen)' . . 17763 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 17763 _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 $TdPI . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-32a . . . 'cloned into a modified pET-32a vector, which attaches an N-terminal thioredoxin-His6 fusion tag followed by a tobacco-etch-virus (TEV) protease recognition site' . . 17763 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17763 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O 0.1% TFA' _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 TdPI-short 'natural abundance' . . 1 $TdPI . . 1.0 . . mM . . . . 17763 1 2 TFA 'natural abundance' . . . . . . 0.1 . . % . . . . 17763 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17763 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17763 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17763 _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 2.0 . pH 17763 1 pressure 1 . atm 17763 1 temperature 298 . K 17763 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17763 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17763 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17763 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17763 _Software.ID 2 _Software.Name AMBER _Software.Version 9.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17763 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17763 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17763 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.20 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17763 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17763 3 'data analysis' 17763 3 'peak picking' 17763 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17763 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17763 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17763 4 processing 17763 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17763 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equiped with TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17763 _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 spectrometer_1 Bruker Avance . 800 'equiped with TCI cryoprobe' . . 17763 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 17763 _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 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17763 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17763 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17763 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17763 _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 water protons . . . . ppm 4.705 internal direct 1.0 . . . . . . . . . 17763 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17763 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 1H-1H COSY' . . . 17763 1 2 '2D 1H-1H NOESY' . . . 17763 1 3 '2D 1H-1H TOCSY' . . . 17763 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 GLY HA2 H 1 3.786 0.02 . 2 . . . A 19 GLY HA2 . 17763 1 2 . 1 1 2 2 ASP H H 1 8.665 0.02 . 1 . . . A 20 ASP H . 17763 1 3 . 1 1 2 2 ASP HA H 1 4.682 0.02 . 1 . . . A 20 ASP HA . 17763 1 4 . 1 1 2 2 ASP HB2 H 1 2.836 0.02 . 2 . . . A 20 ASP HB2 . 17763 1 5 . 1 1 2 2 ASP HB3 H 1 2.793 0.02 . 2 . . . A 20 ASP HB3 . 17763 1 6 . 1 1 3 3 LYS H H 1 8.401 0.02 . 1 . . . A 21 LYS H . 17763 1 7 . 1 1 3 3 LYS HA H 1 4.223 0.02 . 1 . . . A 21 LYS HA . 17763 1 8 . 1 1 3 3 LYS HB2 H 1 1.753 0.02 . 2 . . . A 21 LYS HB2 . 17763 1 9 . 1 1 3 3 LYS HB3 H 1 1.679 0.02 . 2 . . . A 21 LYS HB3 . 17763 1 10 . 1 1 3 3 LYS HG2 H 1 1.375 0.02 . 2 . . . A 21 LYS HG2 . 17763 1 11 . 1 1 3 3 LYS HG3 H 1 1.322 0.02 . 2 . . . A 21 LYS HG3 . 17763 1 12 . 1 1 3 3 LYS HE2 H 1 2.903 0.02 . 2 . . . A 21 LYS HE2 . 17763 1 13 . 1 1 3 3 LYS HE3 H 1 2.903 0.02 . 2 . . . A 21 LYS HE3 . 17763 1 14 . 1 1 4 4 GLU H H 1 8.227 0.02 . 1 . . . A 22 GLU H . 17763 1 15 . 1 1 4 4 GLU HA H 1 4.274 0.02 . 1 . . . A 22 GLU HA . 17763 1 16 . 1 1 4 4 GLU HB2 H 1 2.013 0.02 . 2 . . . A 22 GLU HB2 . 17763 1 17 . 1 1 4 4 GLU HB3 H 1 1.890 0.02 . 2 . . . A 22 GLU HB3 . 17763 1 18 . 1 1 4 4 GLU HG2 H 1 2.371 0.02 . 2 . . . A 22 GLU HG2 . 17763 1 19 . 1 1 4 4 GLU HG3 H 1 2.371 0.02 . 2 . . . A 22 GLU HG3 . 17763 1 20 . 1 1 5 5 GLU H H 1 8.242 0.02 . 1 . . . A 23 GLU H . 17763 1 21 . 1 1 5 5 GLU HA H 1 4.310 0.02 . 1 . . . A 23 GLU HA . 17763 1 22 . 1 1 5 5 GLU HB2 H 1 1.973 0.02 . 2 . . . A 23 GLU HB2 . 17763 1 23 . 1 1 5 5 GLU HB3 H 1 1.875 0.02 . 2 . . . A 23 GLU HB3 . 17763 1 24 . 1 1 5 5 GLU HG2 H 1 2.347 0.02 . 2 . . . A 23 GLU HG2 . 17763 1 25 . 1 1 5 5 GLU HG3 H 1 2.347 0.02 . 2 . . . A 23 GLU HG3 . 17763 1 26 . 1 1 6 6 CYS H H 1 8.465 0.02 . 1 . . . A 24 CYS H . 17763 1 27 . 1 1 6 6 CYS HA H 1 4.817 0.02 . 1 . . . A 24 CYS HA . 17763 1 28 . 1 1 6 6 CYS HB2 H 1 2.861 0.02 . 2 . . . A 24 CYS HB2 . 17763 1 29 . 1 1 6 6 CYS HB3 H 1 2.861 0.02 . 2 . . . A 24 CYS HB3 . 17763 1 30 . 1 1 7 7 THR H H 1 8.443 0.02 . 1 . . . A 25 THR H . 17763 1 31 . 1 1 7 7 THR HA H 1 4.298 0.02 . 1 . . . A 25 THR HA . 17763 1 32 . 1 1 7 7 THR HB H 1 3.938 0.02 . 1 . . . A 25 THR HB . 17763 1 33 . 1 1 7 7 THR HG21 H 1 1.028 0.02 . 1 . . . A 25 THR HG21 . 17763 1 34 . 1 1 7 7 THR HG22 H 1 1.028 0.02 . 1 . . . A 25 THR HG22 . 17763 1 35 . 1 1 7 7 THR HG23 H 1 1.028 0.02 . 1 . . . A 25 THR HG23 . 17763 1 36 . 1 1 8 8 VAL H H 1 8.287 0.02 . 1 . . . A 26 VAL H . 17763 1 37 . 1 1 8 8 VAL HA H 1 4.044 0.02 . 1 . . . A 26 VAL HA . 17763 1 38 . 1 1 8 8 VAL HB H 1 1.889 0.02 . 1 . . . A 26 VAL HB . 17763 1 39 . 1 1 8 8 VAL HG11 H 1 0.852 0.02 . 2 . . . A 26 VAL HG11 . 17763 1 40 . 1 1 8 8 VAL HG12 H 1 0.852 0.02 . 2 . . . A 26 VAL HG12 . 17763 1 41 . 1 1 8 8 VAL HG13 H 1 0.852 0.02 . 2 . . . A 26 VAL HG13 . 17763 1 42 . 1 1 8 8 VAL HG21 H 1 0.852 0.02 . 2 . . . A 26 VAL HG21 . 17763 1 43 . 1 1 8 8 VAL HG22 H 1 0.852 0.02 . 2 . . . A 26 VAL HG22 . 17763 1 44 . 1 1 8 8 VAL HG23 H 1 0.852 0.02 . 2 . . . A 26 VAL HG23 . 17763 1 45 . 1 1 9 9 PRO HA H 1 4.332 0.02 . 1 . . . A 27 PRO HA . 17763 1 46 . 1 1 9 9 PRO HB2 H 1 2.206 0.02 . 2 . . . A 27 PRO HB2 . 17763 1 47 . 1 1 9 9 PRO HG2 H 1 1.717 0.02 . 2 . . . A 27 PRO HG2 . 17763 1 48 . 1 1 9 9 PRO HG3 H 1 1.536 0.02 . 2 . . . A 27 PRO HG3 . 17763 1 49 . 1 1 9 9 PRO HD2 H 1 3.784 0.02 . 2 . . . A 27 PRO HD2 . 17763 1 50 . 1 1 9 9 PRO HD3 H 1 2.987 0.02 . 2 . . . A 27 PRO HD3 . 17763 1 51 . 1 1 10 10 ILE H H 1 8.285 0.02 . 1 . . . A 28 ILE H . 17763 1 52 . 1 1 10 10 ILE HA H 1 3.891 0.02 . 1 . . . A 28 ILE HA . 17763 1 53 . 1 1 10 10 ILE HB H 1 1.754 0.02 . 1 . . . A 28 ILE HB . 17763 1 54 . 1 1 10 10 ILE HG12 H 1 1.558 0.02 . 2 . . . A 28 ILE HG12 . 17763 1 55 . 1 1 10 10 ILE HG13 H 1 1.253 0.02 . 2 . . . A 28 ILE HG13 . 17763 1 56 . 1 1 10 10 ILE HG21 H 1 0.877 0.02 . 1 . . . A 28 ILE HG21 . 17763 1 57 . 1 1 10 10 ILE HG22 H 1 0.877 0.02 . 1 . . . A 28 ILE HG22 . 17763 1 58 . 1 1 10 10 ILE HG23 H 1 0.877 0.02 . 1 . . . A 28 ILE HG23 . 17763 1 59 . 1 1 10 10 ILE HD11 H 1 0.854 0.02 . 1 . . . A 28 ILE HD11 . 17763 1 60 . 1 1 10 10 ILE HD12 H 1 0.854 0.02 . 1 . . . A 28 ILE HD12 . 17763 1 61 . 1 1 10 10 ILE HD13 H 1 0.854 0.02 . 1 . . . A 28 ILE HD13 . 17763 1 62 . 1 1 11 11 GLY H H 1 8.783 0.02 . 1 . . . A 29 GLY H . 17763 1 63 . 1 1 11 11 GLY HA2 H 1 3.706 0.02 . 2 . . . A 29 GLY HA2 . 17763 1 64 . 1 1 11 11 GLY HA3 H 1 4.118 0.02 . 2 . . . A 29 GLY HA3 . 17763 1 65 . 1 1 12 12 TRP H H 1 7.757 0.02 . 1 . . . A 30 TRP H . 17763 1 66 . 1 1 12 12 TRP HA H 1 4.303 0.02 . 1 . . . A 30 TRP HA . 17763 1 67 . 1 1 12 12 TRP HB2 H 1 3.170 0.02 . 2 . . . A 30 TRP HB2 . 17763 1 68 . 1 1 12 12 TRP HB3 H 1 3.034 0.02 . 2 . . . A 30 TRP HB3 . 17763 1 69 . 1 1 12 12 TRP HD1 H 1 7.153 0.02 . 1 . . . A 30 TRP HD1 . 17763 1 70 . 1 1 12 12 TRP HE1 H 1 9.978 0.02 . 1 . . . A 30 TRP HE1 . 17763 1 71 . 1 1 12 12 TRP HE3 H 1 7.519 0.02 . 1 . . . A 30 TRP HE3 . 17763 1 72 . 1 1 12 12 TRP HZ2 H 1 7.426 0.02 . 1 . . . A 30 TRP HZ2 . 17763 1 73 . 1 1 12 12 TRP HZ3 H 1 7.140 0.02 . 1 . . . A 30 TRP HZ3 . 17763 1 74 . 1 1 12 12 TRP HH2 H 1 7.415 0.02 . 1 . . . A 30 TRP HH2 . 17763 1 75 . 1 1 13 13 SER H H 1 7.823 0.02 . 1 . . . A 31 SER H . 17763 1 76 . 1 1 13 13 SER HA H 1 4.251 0.02 . 1 . . . A 31 SER HA . 17763 1 77 . 1 1 13 13 SER HB2 H 1 3.606 0.02 . 2 . . . A 31 SER HB2 . 17763 1 78 . 1 1 13 13 SER HB3 H 1 3.515 0.02 . 2 . . . A 31 SER HB3 . 17763 1 79 . 1 1 14 14 GLU H H 1 8.198 0.02 . 1 . . . A 32 GLU H . 17763 1 80 . 1 1 14 14 GLU HA H 1 4.147 0.02 . 1 . . . A 32 GLU HA . 17763 1 81 . 1 1 14 14 GLU HB2 H 1 1.985 0.02 . 2 . . . A 32 GLU HB2 . 17763 1 82 . 1 1 14 14 GLU HB3 H 1 1.743 0.02 . 2 . . . A 32 GLU HB3 . 17763 1 83 . 1 1 14 14 GLU HG2 H 1 2.517 0.02 . 2 . . . A 32 GLU HG2 . 17763 1 84 . 1 1 14 14 GLU HG3 H 1 2.451 0.02 . 2 . . . A 32 GLU HG3 . 17763 1 85 . 1 1 15 15 PRO HA H 1 3.941 0.02 . 1 . . . A 33 PRO HA . 17763 1 86 . 1 1 15 15 PRO HB2 H 1 1.116 0.02 . 2 . . . A 33 PRO HB2 . 17763 1 87 . 1 1 15 15 PRO HB3 H 1 0.887 0.02 . 2 . . . A 33 PRO HB3 . 17763 1 88 . 1 1 15 15 PRO HG2 H 1 0.205 0.02 . 2 . . . A 33 PRO HG2 . 17763 1 89 . 1 1 15 15 PRO HG3 H 1 0.067 0.02 . 2 . . . A 33 PRO HG3 . 17763 1 90 . 1 1 15 15 PRO HD2 H 1 3.147 0.02 . 2 . . . A 33 PRO HD2 . 17763 1 91 . 1 1 15 15 PRO HD3 H 1 2.914 0.02 . 2 . . . A 33 PRO HD3 . 17763 1 92 . 1 1 16 16 VAL H H 1 8.116 0.02 . 1 . . . A 34 VAL H . 17763 1 93 . 1 1 16 16 VAL HA H 1 3.824 0.02 . 1 . . . A 34 VAL HA . 17763 1 94 . 1 1 16 16 VAL HB H 1 1.830 0.02 . 1 . . . A 34 VAL HB . 17763 1 95 . 1 1 16 16 VAL HG11 H 1 0.779 0.02 . 2 . . . A 34 VAL HG11 . 17763 1 96 . 1 1 16 16 VAL HG12 H 1 0.779 0.02 . 2 . . . A 34 VAL HG12 . 17763 1 97 . 1 1 16 16 VAL HG13 H 1 0.779 0.02 . 2 . . . A 34 VAL HG13 . 17763 1 98 . 1 1 16 16 VAL HG21 H 1 0.880 0.02 . 2 . . . A 34 VAL HG21 . 17763 1 99 . 1 1 16 16 VAL HG22 H 1 0.880 0.02 . 2 . . . A 34 VAL HG22 . 17763 1 100 . 1 1 16 16 VAL HG23 H 1 0.880 0.02 . 2 . . . A 34 VAL HG23 . 17763 1 101 . 1 1 17 17 LYS H H 1 8.385 0.02 . 1 . . . A 35 LYS H . 17763 1 102 . 1 1 17 17 LYS HA H 1 3.724 0.02 . 1 . . . A 35 LYS HA . 17763 1 103 . 1 1 17 17 LYS HB2 H 1 1.484 0.02 . 2 . . . A 35 LYS HB2 . 17763 1 104 . 1 1 17 17 LYS HB3 H 1 1.484 0.02 . 2 . . . A 35 LYS HB3 . 17763 1 105 . 1 1 17 17 LYS HG2 H 1 1.368 0.02 . 2 . . . A 35 LYS HG2 . 17763 1 106 . 1 1 17 17 LYS HG3 H 1 1.241 0.02 . 2 . . . A 35 LYS HG3 . 17763 1 107 . 1 1 17 17 LYS HD2 H 1 1.585 0.02 . 2 . . . A 35 LYS HD2 . 17763 1 108 . 1 1 17 17 LYS HD3 H 1 1.585 0.02 . 2 . . . A 35 LYS HD3 . 17763 1 109 . 1 1 17 17 LYS HE2 H 1 2.933 0.02 . 2 . . . A 35 LYS HE2 . 17763 1 110 . 1 1 17 17 LYS HE3 H 1 2.933 0.02 . 2 . . . A 35 LYS HE3 . 17763 1 111 . 1 1 17 17 LYS HZ1 H 1 7.462 0.02 . 1 . . . A 35 LYS HZ1 . 17763 1 112 . 1 1 17 17 LYS HZ2 H 1 7.462 0.02 . 1 . . . A 35 LYS HZ2 . 17763 1 113 . 1 1 17 17 LYS HZ3 H 1 7.462 0.02 . 1 . . . A 35 LYS HZ3 . 17763 1 114 . 1 1 18 18 GLY H H 1 8.071 0.02 . 1 . . . A 36 GLY H . 17763 1 115 . 1 1 18 18 GLY HA2 H 1 3.747 0.02 . 2 . . . A 36 GLY HA2 . 17763 1 116 . 1 1 18 18 GLY HA3 H 1 4.221 0.02 . 2 . . . A 36 GLY HA3 . 17763 1 117 . 1 1 19 19 LEU H H 1 8.398 0.02 . 1 . . . A 37 LEU H . 17763 1 118 . 1 1 19 19 LEU HA H 1 4.374 0.02 . 1 . . . A 37 LEU HA . 17763 1 119 . 1 1 19 19 LEU HB2 H 1 1.510 0.02 . 2 . . . A 37 LEU HB2 . 17763 1 120 . 1 1 19 19 LEU HB3 H 1 1.510 0.02 . 2 . . . A 37 LEU HB3 . 17763 1 121 . 1 1 19 19 LEU HG H 1 1.578 0.02 . 1 . . . A 37 LEU HG . 17763 1 122 . 1 1 19 19 LEU HD11 H 1 0.831 0.02 . 2 . . . A 37 LEU HD11 . 17763 1 123 . 1 1 19 19 LEU HD12 H 1 0.831 0.02 . 2 . . . A 37 LEU HD12 . 17763 1 124 . 1 1 19 19 LEU HD13 H 1 0.831 0.02 . 2 . . . A 37 LEU HD13 . 17763 1 125 . 1 1 19 19 LEU HD21 H 1 0.766 0.02 . 2 . . . A 37 LEU HD21 . 17763 1 126 . 1 1 19 19 LEU HD22 H 1 0.766 0.02 . 2 . . . A 37 LEU HD22 . 17763 1 127 . 1 1 19 19 LEU HD23 H 1 0.766 0.02 . 2 . . . A 37 LEU HD23 . 17763 1 128 . 1 1 20 20 CYS H H 1 7.946 0.02 . 1 . . . A 38 CYS H . 17763 1 129 . 1 1 20 20 CYS HA H 1 4.834 0.02 . 1 . . . A 38 CYS HA . 17763 1 130 . 1 1 20 20 CYS HB2 H 1 3.467 0.02 . 2 . . . A 38 CYS HB2 . 17763 1 131 . 1 1 20 20 CYS HB3 H 1 3.224 0.02 . 2 . . . A 38 CYS HB3 . 17763 1 132 . 1 1 21 21 LYS H H 1 8.432 0.02 . 1 . . . A 39 LYS H . 17763 1 133 . 1 1 21 21 LYS HA H 1 4.284 0.02 . 1 . . . A 39 LYS HA . 17763 1 134 . 1 1 21 21 LYS HB2 H 1 1.580 0.02 . 2 . . . A 39 LYS HB2 . 17763 1 135 . 1 1 21 21 LYS HG2 H 1 1.378 0.02 . 2 . . . A 39 LYS HG2 . 17763 1 136 . 1 1 21 21 LYS HG3 H 1 1.319 0.02 . 2 . . . A 39 LYS HG3 . 17763 1 137 . 1 1 22 22 ALA H H 1 7.132 0.02 . 1 . . . A 40 ALA H . 17763 1 138 . 1 1 22 22 ALA HA H 1 3.905 0.02 . 1 . . . A 40 ALA HA . 17763 1 139 . 1 1 22 22 ALA HB1 H 1 0.732 0.02 . 1 . . . A 40 ALA HB1 . 17763 1 140 . 1 1 22 22 ALA HB2 H 1 0.732 0.02 . 1 . . . A 40 ALA HB2 . 17763 1 141 . 1 1 22 22 ALA HB3 H 1 0.732 0.02 . 1 . . . A 40 ALA HB3 . 17763 1 142 . 1 1 23 23 ARG H H 1 8.059 0.02 . 1 . . . A 41 ARG H . 17763 1 143 . 1 1 23 23 ARG HA H 1 4.055 0.02 . 1 . . . A 41 ARG HA . 17763 1 144 . 1 1 23 23 ARG HB2 H 1 1.656 0.02 . 2 . . . A 41 ARG HB2 . 17763 1 145 . 1 1 23 23 ARG HB3 H 1 1.474 0.02 . 2 . . . A 41 ARG HB3 . 17763 1 146 . 1 1 23 23 ARG HG2 H 1 1.333 0.02 . 2 . . . A 41 ARG HG2 . 17763 1 147 . 1 1 23 23 ARG HG3 H 1 1.404 0.02 . 2 . . . A 41 ARG HG3 . 17763 1 148 . 1 1 23 23 ARG HD2 H 1 3.062 0.02 . 2 . . . A 41 ARG HD2 . 17763 1 149 . 1 1 23 23 ARG HD3 H 1 3.062 0.02 . 2 . . . A 41 ARG HD3 . 17763 1 150 . 1 1 23 23 ARG HE H 1 7.074 0.02 . 1 . . . A 41 ARG HE . 17763 1 151 . 1 1 24 24 PHE H H 1 8.118 0.02 . 1 . . . A 42 PHE H . 17763 1 152 . 1 1 24 24 PHE HA H 1 5.047 0.02 . 1 . . . A 42 PHE HA . 17763 1 153 . 1 1 24 24 PHE HB2 H 1 3.276 0.02 . 2 . . . A 42 PHE HB2 . 17763 1 154 . 1 1 24 24 PHE HB3 H 1 3.240 0.02 . 2 . . . A 42 PHE HB3 . 17763 1 155 . 1 1 24 24 PHE HD1 H 1 7.328 0.02 . 1 . . . A 42 PHE HD1 . 17763 1 156 . 1 1 24 24 PHE HD2 H 1 7.328 0.02 . 1 . . . A 42 PHE HD2 . 17763 1 157 . 1 1 24 24 PHE HE1 H 1 7.208 0.02 . 1 . . . A 42 PHE HE1 . 17763 1 158 . 1 1 24 24 PHE HE2 H 1 7.208 0.02 . 1 . . . A 42 PHE HE2 . 17763 1 159 . 1 1 24 24 PHE HZ H 1 7.163 0.02 . 1 . . . A 42 PHE HZ . 17763 1 160 . 1 1 25 25 THR H H 1 8.752 0.02 . 1 . . . A 43 THR H . 17763 1 161 . 1 1 25 25 THR HA H 1 4.824 0.02 . 1 . . . A 43 THR HA . 17763 1 162 . 1 1 25 25 THR HB H 1 3.986 0.02 . 1 . . . A 43 THR HB . 17763 1 163 . 1 1 25 25 THR HG21 H 1 0.914 0.02 . 1 . . . A 43 THR HG21 . 17763 1 164 . 1 1 25 25 THR HG22 H 1 0.914 0.02 . 1 . . . A 43 THR HG22 . 17763 1 165 . 1 1 25 25 THR HG23 H 1 0.914 0.02 . 1 . . . A 43 THR HG23 . 17763 1 166 . 1 1 26 26 ARG H H 1 8.792 0.02 . 1 . . . A 44 ARG H . 17763 1 167 . 1 1 26 26 ARG HA H 1 4.817 0.02 . 1 . . . A 44 ARG HA . 17763 1 168 . 1 1 26 26 ARG HB2 H 1 1.509 0.02 . 2 . . . A 44 ARG HB2 . 17763 1 169 . 1 1 26 26 ARG HB3 H 1 1.439 0.02 . 2 . . . A 44 ARG HB3 . 17763 1 170 . 1 1 26 26 ARG HG2 H 1 1.665 0.02 . 2 . . . A 44 ARG HG2 . 17763 1 171 . 1 1 26 26 ARG HG3 H 1 1.612 0.02 . 2 . . . A 44 ARG HG3 . 17763 1 172 . 1 1 26 26 ARG HD2 H 1 3.090 0.02 . 2 . . . A 44 ARG HD2 . 17763 1 173 . 1 1 26 26 ARG HD3 H 1 3.042 0.02 . 2 . . . A 44 ARG HD3 . 17763 1 174 . 1 1 26 26 ARG HE H 1 7.111 0.02 . 1 . . . A 44 ARG HE . 17763 1 175 . 1 1 27 27 TYR H H 1 8.866 0.02 . 1 . . . A 45 TYR H . 17763 1 176 . 1 1 27 27 TYR HA H 1 5.071 0.02 . 1 . . . A 45 TYR HA . 17763 1 177 . 1 1 27 27 TYR HB2 H 1 2.547 0.02 . 2 . . . A 45 TYR HB2 . 17763 1 178 . 1 1 27 27 TYR HB3 H 1 2.605 0.02 . 2 . . . A 45 TYR HB3 . 17763 1 179 . 1 1 27 27 TYR HD1 H 1 6.735 0.02 . 1 . . . A 45 TYR HD1 . 17763 1 180 . 1 1 27 27 TYR HD2 H 1 6.735 0.02 . 1 . . . A 45 TYR HD2 . 17763 1 181 . 1 1 28 28 TYR H H 1 9.194 0.02 . 1 . . . A 46 TYR H . 17763 1 182 . 1 1 28 28 TYR HA H 1 4.924 0.02 . 1 . . . A 46 TYR HA . 17763 1 183 . 1 1 28 28 TYR HB2 H 1 2.737 0.02 . 2 . . . A 46 TYR HB2 . 17763 1 184 . 1 1 28 28 TYR HB3 H 1 2.836 0.02 . 2 . . . A 46 TYR HB3 . 17763 1 185 . 1 1 28 28 TYR HD1 H 1 6.928 0.02 . 1 . . . A 46 TYR HD1 . 17763 1 186 . 1 1 28 28 TYR HD2 H 1 6.928 0.02 . 1 . . . A 46 TYR HD2 . 17763 1 187 . 1 1 28 28 TYR HE1 H 1 6.310 0.02 . 1 . . . A 46 TYR HE1 . 17763 1 188 . 1 1 28 28 TYR HE2 H 1 6.310 0.02 . 1 . . . A 46 TYR HE2 . 17763 1 189 . 1 1 29 29 CYS H H 1 9.450 0.02 . 1 . . . A 47 CYS H . 17763 1 190 . 1 1 29 29 CYS HA H 1 4.758 0.02 . 1 . . . A 47 CYS HA . 17763 1 191 . 1 1 29 29 CYS HB2 H 1 3.132 0.02 . 2 . . . A 47 CYS HB2 . 17763 1 192 . 1 1 29 29 CYS HB3 H 1 2.968 0.02 . 2 . . . A 47 CYS HB3 . 17763 1 193 . 1 1 30 30 MET H H 1 9.039 0.02 . 1 . . . A 48 MET H . 17763 1 194 . 1 1 30 30 MET HA H 1 4.571 0.02 . 1 . . . A 48 MET HA . 17763 1 195 . 1 1 30 30 MET HB2 H 1 1.821 0.02 . 2 . . . A 48 MET HB2 . 17763 1 196 . 1 1 30 30 MET HB3 H 1 1.728 0.02 . 2 . . . A 48 MET HB3 . 17763 1 197 . 1 1 30 30 MET HG2 H 1 2.221 0.02 . 2 . . . A 48 MET HG2 . 17763 1 198 . 1 1 30 30 MET HG3 H 1 2.221 0.02 . 2 . . . A 48 MET HG3 . 17763 1 199 . 1 1 30 30 MET HE1 H 1 1.911 0.02 . 1 . . . A 48 MET HE1 . 17763 1 200 . 1 1 30 30 MET HE2 H 1 1.911 0.02 . 1 . . . A 48 MET HE2 . 17763 1 201 . 1 1 30 30 MET HE3 H 1 1.911 0.02 . 1 . . . A 48 MET HE3 . 17763 1 202 . 1 1 31 31 GLY H H 1 6.977 0.02 . 1 . . . A 49 GLY H . 17763 1 203 . 1 1 31 31 GLY HA2 H 1 2.926 0.02 . 2 . . . A 49 GLY HA2 . 17763 1 204 . 1 1 31 31 GLY HA3 H 1 3.862 0.02 . 2 . . . A 49 GLY HA3 . 17763 1 205 . 1 1 32 32 ASN H H 1 8.052 0.02 . 1 . . . A 50 ASN H . 17763 1 206 . 1 1 32 32 ASN HA H 1 4.536 0.02 . 1 . . . A 50 ASN HA . 17763 1 207 . 1 1 32 32 ASN HB2 H 1 2.834 0.02 . 2 . . . A 50 ASN HB2 . 17763 1 208 . 1 1 32 32 ASN HB3 H 1 2.651 0.02 . 2 . . . A 50 ASN HB3 . 17763 1 209 . 1 1 32 32 ASN HD21 H 1 7.345 0.02 . 2 . . . A 50 ASN HD21 . 17763 1 210 . 1 1 32 32 ASN HD22 H 1 6.757 0.02 . 2 . . . A 50 ASN HD22 . 17763 1 211 . 1 1 33 33 CYS H H 1 7.461 0.02 . 1 . . . A 51 CYS H . 17763 1 212 . 1 1 33 33 CYS HA H 1 4.691 0.02 . 1 . . . A 51 CYS HA . 17763 1 213 . 1 1 33 33 CYS HB2 H 1 3.067 0.02 . 2 . . . A 51 CYS HB2 . 17763 1 214 . 1 1 33 33 CYS HB3 H 1 3.032 0.02 . 2 . . . A 51 CYS HB3 . 17763 1 215 . 1 1 34 34 CYS H H 1 8.834 0.02 . 1 . . . A 52 CYS H . 17763 1 216 . 1 1 34 34 CYS HA H 1 5.466 0.02 . 1 . . . A 52 CYS HA . 17763 1 217 . 1 1 34 34 CYS HB2 H 1 3.465 0.02 . 2 . . . A 52 CYS HB2 . 17763 1 218 . 1 1 34 34 CYS HB3 H 1 2.547 0.02 . 2 . . . A 52 CYS HB3 . 17763 1 219 . 1 1 35 35 LYS H H 1 9.150 0.02 . 1 . . . A 53 LYS H . 17763 1 220 . 1 1 35 35 LYS HA H 1 4.616 0.02 . 1 . . . A 53 LYS HA . 17763 1 221 . 1 1 35 35 LYS HB2 H 1 1.803 0.02 . 2 . . . A 53 LYS HB2 . 17763 1 222 . 1 1 35 35 LYS HB3 H 1 1.803 0.02 . 2 . . . A 53 LYS HB3 . 17763 1 223 . 1 1 35 35 LYS HG2 H 1 1.365 0.02 . 2 . . . A 53 LYS HG2 . 17763 1 224 . 1 1 35 35 LYS HG3 H 1 1.132 0.02 . 2 . . . A 53 LYS HG3 . 17763 1 225 . 1 1 35 35 LYS HD2 H 1 1.627 0.02 . 2 . . . A 53 LYS HD2 . 17763 1 226 . 1 1 35 35 LYS HD3 H 1 1.521 0.02 . 2 . . . A 53 LYS HD3 . 17763 1 227 . 1 1 35 35 LYS HE2 H 1 2.837 0.02 . 2 . . . A 53 LYS HE2 . 17763 1 228 . 1 1 35 35 LYS HE3 H 1 2.721 0.02 . 2 . . . A 53 LYS HE3 . 17763 1 229 . 1 1 35 35 LYS HZ1 H 1 7.410 0.02 . 1 . . . A 53 LYS HZ1 . 17763 1 230 . 1 1 35 35 LYS HZ2 H 1 7.410 0.02 . 1 . . . A 53 LYS HZ2 . 17763 1 231 . 1 1 35 35 LYS HZ3 H 1 7.410 0.02 . 1 . . . A 53 LYS HZ3 . 17763 1 232 . 1 1 36 36 VAL H H 1 8.124 0.02 . 1 . . . A 54 VAL H . 17763 1 233 . 1 1 36 36 VAL HA H 1 4.290 0.02 . 1 . . . A 54 VAL HA . 17763 1 234 . 1 1 36 36 VAL HB H 1 1.738 0.02 . 1 . . . A 54 VAL HB . 17763 1 235 . 1 1 36 36 VAL HG11 H 1 0.664 0.02 . 2 . . . A 54 VAL HG11 . 17763 1 236 . 1 1 36 36 VAL HG12 H 1 0.664 0.02 . 2 . . . A 54 VAL HG12 . 17763 1 237 . 1 1 36 36 VAL HG13 H 1 0.664 0.02 . 2 . . . A 54 VAL HG13 . 17763 1 238 . 1 1 36 36 VAL HG21 H 1 0.528 0.02 . 2 . . . A 54 VAL HG21 . 17763 1 239 . 1 1 36 36 VAL HG22 H 1 0.528 0.02 . 2 . . . A 54 VAL HG22 . 17763 1 240 . 1 1 36 36 VAL HG23 H 1 0.528 0.02 . 2 . . . A 54 VAL HG23 . 17763 1 241 . 1 1 37 37 TYR H H 1 8.967 0.02 . 1 . . . A 55 TYR H . 17763 1 242 . 1 1 37 37 TYR HA H 1 4.178 0.02 . 1 . . . A 55 TYR HA . 17763 1 243 . 1 1 37 37 TYR HB2 H 1 1.958 0.02 . 2 . . . A 55 TYR HB2 . 17763 1 244 . 1 1 37 37 TYR HB3 H 1 1.696 0.02 . 2 . . . A 55 TYR HB3 . 17763 1 245 . 1 1 37 37 TYR HD1 H 1 6.765 0.02 . 1 . . . A 55 TYR HD1 . 17763 1 246 . 1 1 37 37 TYR HD2 H 1 6.765 0.02 . 1 . . . A 55 TYR HD2 . 17763 1 247 . 1 1 37 37 TYR HE1 H 1 6.513 0.02 . 1 . . . A 55 TYR HE1 . 17763 1 248 . 1 1 37 37 TYR HE2 H 1 6.513 0.02 . 1 . . . A 55 TYR HE2 . 17763 1 249 . 1 1 38 38 GLU H H 1 8.462 0.02 . 1 . . . A 56 GLU H . 17763 1 250 . 1 1 38 38 GLU HA H 1 5.745 0.02 . 1 . . . A 56 GLU HA . 17763 1 251 . 1 1 38 38 GLU HB2 H 1 1.863 0.02 . 2 . . . A 56 GLU HB2 . 17763 1 252 . 1 1 38 38 GLU HB3 H 1 1.863 0.02 . 2 . . . A 56 GLU HB3 . 17763 1 253 . 1 1 38 38 GLU HG2 H 1 2.313 0.02 . 2 . . . A 56 GLU HG2 . 17763 1 254 . 1 1 38 38 GLU HG3 H 1 2.260 0.02 . 2 . . . A 56 GLU HG3 . 17763 1 255 . 1 1 39 39 GLY H H 1 9.262 0.02 . 1 . . . A 57 GLY H . 17763 1 256 . 1 1 39 39 GLY HA2 H 1 3.905 0.02 . 2 . . . A 57 GLY HA2 . 17763 1 257 . 1 1 39 39 GLY HA3 H 1 4.450 0.02 . 2 . . . A 57 GLY HA3 . 17763 1 258 . 1 1 40 40 CYS H H 1 8.957 0.02 . 1 . . . A 58 CYS H . 17763 1 259 . 1 1 40 40 CYS HA H 1 4.607 0.02 . 1 . . . A 58 CYS HA . 17763 1 260 . 1 1 40 40 CYS HB2 H 1 2.747 0.02 . 2 . . . A 58 CYS HB2 . 17763 1 261 . 1 1 40 40 CYS HB3 H 1 3.247 0.02 . 2 . . . A 58 CYS HB3 . 17763 1 262 . 1 1 41 41 TYR H H 1 7.888 0.02 . 1 . . . A 59 TYR H . 17763 1 263 . 1 1 41 41 TYR HA H 1 4.814 0.02 . 1 . . . A 59 TYR HA . 17763 1 264 . 1 1 41 41 TYR HB2 H 1 3.432 0.02 . 2 . . . A 59 TYR HB2 . 17763 1 265 . 1 1 41 41 TYR HB3 H 1 2.373 0.02 . 2 . . . A 59 TYR HB3 . 17763 1 266 . 1 1 41 41 TYR HD1 H 1 6.724 0.02 . 1 . . . A 59 TYR HD1 . 17763 1 267 . 1 1 41 41 TYR HD2 H 1 6.724 0.02 . 1 . . . A 59 TYR HD2 . 17763 1 268 . 1 1 41 41 TYR HE1 H 1 6.386 0.02 . 1 . . . A 59 TYR HE1 . 17763 1 269 . 1 1 41 41 TYR HE2 H 1 6.386 0.02 . 1 . . . A 59 TYR HE2 . 17763 1 270 . 1 1 42 42 THR H H 1 8.623 0.02 . 1 . . . A 60 THR H . 17763 1 271 . 1 1 42 42 THR HA H 1 4.304 0.02 . 1 . . . A 60 THR HA . 17763 1 272 . 1 1 42 42 THR HB H 1 4.304 0.02 . 1 . . . A 60 THR HB . 17763 1 273 . 1 1 42 42 THR HG21 H 1 0.978 0.02 . 1 . . . A 60 THR HG21 . 17763 1 274 . 1 1 42 42 THR HG22 H 1 0.978 0.02 . 1 . . . A 60 THR HG22 . 17763 1 275 . 1 1 42 42 THR HG23 H 1 0.978 0.02 . 1 . . . A 60 THR HG23 . 17763 1 276 . 1 1 43 43 GLY H H 1 7.479 0.02 . 1 . . . A 61 GLY H . 17763 1 277 . 1 1 43 43 GLY HA2 H 1 3.712 0.02 . 2 . . . A 61 GLY HA2 . 17763 1 278 . 1 1 43 43 GLY HA3 H 1 4.221 0.02 . 2 . . . A 61 GLY HA3 . 17763 1 279 . 1 1 44 44 GLY H H 1 8.005 0.02 . 1 . . . A 62 GLY H . 17763 1 280 . 1 1 44 44 GLY HA2 H 1 2.573 0.02 . 2 . . . A 62 GLY HA2 . 17763 1 281 . 1 1 44 44 GLY HA3 H 1 2.999 0.02 . 2 . . . A 62 GLY HA3 . 17763 1 282 . 1 1 45 45 TYR H H 1 8.884 0.02 . 1 . . . A 63 TYR H . 17763 1 283 . 1 1 45 45 TYR HA H 1 4.681 0.02 . 1 . . . A 63 TYR HA . 17763 1 284 . 1 1 45 45 TYR HB2 H 1 2.566 0.02 . 2 . . . A 63 TYR HB2 . 17763 1 285 . 1 1 45 45 TYR HB3 H 1 3.098 0.02 . 2 . . . A 63 TYR HB3 . 17763 1 286 . 1 1 45 45 TYR HD1 H 1 6.986 0.02 . 1 . . . A 63 TYR HD1 . 17763 1 287 . 1 1 45 45 TYR HD2 H 1 6.986 0.02 . 1 . . . A 63 TYR HD2 . 17763 1 288 . 1 1 45 45 TYR HE1 H 1 6.715 0.02 . 1 . . . A 63 TYR HE1 . 17763 1 289 . 1 1 45 45 TYR HE2 H 1 6.715 0.02 . 1 . . . A 63 TYR HE2 . 17763 1 290 . 1 1 46 46 SER H H 1 9.090 0.02 . 1 . . . A 64 SER H . 17763 1 291 . 1 1 46 46 SER HA H 1 4.504 0.02 . 1 . . . A 64 SER HA . 17763 1 292 . 1 1 46 46 SER HB2 H 1 4.111 0.02 . 2 . . . A 64 SER HB2 . 17763 1 293 . 1 1 46 46 SER HB3 H 1 3.961 0.02 . 2 . . . A 64 SER HB3 . 17763 1 294 . 1 1 47 47 ARG H H 1 7.182 0.02 . 1 . . . A 65 ARG H . 17763 1 295 . 1 1 47 47 ARG HA H 1 4.585 0.02 . 1 . . . A 65 ARG HA . 17763 1 296 . 1 1 47 47 ARG HB2 H 1 1.820 0.02 . 2 . . . A 65 ARG HB2 . 17763 1 297 . 1 1 47 47 ARG HB3 H 1 1.390 0.02 . 2 . . . A 65 ARG HB3 . 17763 1 298 . 1 1 47 47 ARG HG2 H 1 1.554 0.02 . 2 . . . A 65 ARG HG2 . 17763 1 299 . 1 1 47 47 ARG HG3 H 1 1.554 0.02 . 2 . . . A 65 ARG HG3 . 17763 1 300 . 1 1 47 47 ARG HD2 H 1 3.189 0.02 . 2 . . . A 65 ARG HD2 . 17763 1 301 . 1 1 47 47 ARG HD3 H 1 3.091 0.02 . 2 . . . A 65 ARG HD3 . 17763 1 302 . 1 1 47 47 ARG HE H 1 7.156 0.02 . 1 . . . A 65 ARG HE . 17763 1 303 . 1 1 48 48 MET H H 1 8.312 0.02 . 1 . . . A 66 MET H . 17763 1 304 . 1 1 48 48 MET HA H 1 3.176 0.02 . 1 . . . A 66 MET HA . 17763 1 305 . 1 1 48 48 MET HB2 H 1 1.266 0.02 . 2 . . . A 66 MET HB2 . 17763 1 306 . 1 1 48 48 MET HB3 H 1 1.548 0.02 . 2 . . . A 66 MET HB3 . 17763 1 307 . 1 1 48 48 MET HG2 H 1 2.336 0.02 . 2 . . . A 66 MET HG2 . 17763 1 308 . 1 1 48 48 MET HG3 H 1 2.184 0.02 . 2 . . . A 66 MET HG3 . 17763 1 309 . 1 1 48 48 MET HE1 H 1 2.017 0.02 . 1 . . . A 66 MET HE1 . 17763 1 310 . 1 1 48 48 MET HE2 H 1 2.017 0.02 . 1 . . . A 66 MET HE2 . 17763 1 311 . 1 1 48 48 MET HE3 H 1 2.017 0.02 . 1 . . . A 66 MET HE3 . 17763 1 312 . 1 1 49 49 GLY H H 1 8.757 0.02 . 1 . . . A 67 GLY H . 17763 1 313 . 1 1 49 49 GLY HA2 H 1 3.601 0.02 . 2 . . . A 67 GLY HA2 . 17763 1 314 . 1 1 50 50 GLU H H 1 6.370 0.02 . 1 . . . A 68 GLU H . 17763 1 315 . 1 1 50 50 GLU HA H 1 3.802 0.02 . 1 . . . A 68 GLU HA . 17763 1 316 . 1 1 50 50 GLU HB2 H 1 1.983 0.02 . 2 . . . A 68 GLU HB2 . 17763 1 317 . 1 1 50 50 GLU HB3 H 1 1.983 0.02 . 2 . . . A 68 GLU HB3 . 17763 1 318 . 1 1 50 50 GLU HG2 H 1 2.329 0.02 . 2 . . . A 68 GLU HG2 . 17763 1 319 . 1 1 50 50 GLU HG3 H 1 2.329 0.02 . 2 . . . A 68 GLU HG3 . 17763 1 320 . 1 1 51 51 CYS H H 1 6.810 0.02 . 1 . . . A 69 CYS H . 17763 1 321 . 1 1 51 51 CYS HA H 1 2.716 0.02 . 1 . . . A 69 CYS HA . 17763 1 322 . 1 1 51 51 CYS HB2 H 1 3.100 0.02 . 2 . . . A 69 CYS HB2 . 17763 1 323 . 1 1 51 51 CYS HB3 H 1 2.679 0.02 . 2 . . . A 69 CYS HB3 . 17763 1 324 . 1 1 52 52 ALA H H 1 8.534 0.02 . 1 . . . A 70 ALA H . 17763 1 325 . 1 1 52 52 ALA HA H 1 3.740 0.02 . 1 . . . A 70 ALA HA . 17763 1 326 . 1 1 52 52 ALA HB1 H 1 1.255 0.02 . 1 . . . A 70 ALA HB1 . 17763 1 327 . 1 1 52 52 ALA HB2 H 1 1.255 0.02 . 1 . . . A 70 ALA HB2 . 17763 1 328 . 1 1 52 52 ALA HB3 H 1 1.255 0.02 . 1 . . . A 70 ALA HB3 . 17763 1 329 . 1 1 53 53 ARG H H 1 6.930 0.02 . 1 . . . A 71 ARG H . 17763 1 330 . 1 1 53 53 ARG HA H 1 4.065 0.02 . 1 . . . A 71 ARG HA . 17763 1 331 . 1 1 53 53 ARG HB2 H 1 1.691 0.02 . 2 . . . A 71 ARG HB2 . 17763 1 332 . 1 1 53 53 ARG HG2 H 1 1.685 0.02 . 2 . . . A 71 ARG HG2 . 17763 1 333 . 1 1 53 53 ARG HG3 H 1 1.576 0.02 . 2 . . . A 71 ARG HG3 . 17763 1 334 . 1 1 53 53 ARG HD2 H 1 3.053 0.02 . 2 . . . A 71 ARG HD2 . 17763 1 335 . 1 1 53 53 ARG HD3 H 1 3.053 0.02 . 2 . . . A 71 ARG HD3 . 17763 1 336 . 1 1 53 53 ARG HE H 1 7.065 0.02 . 1 . . . A 71 ARG HE . 17763 1 337 . 1 1 54 54 ASN H H 1 7.267 0.02 . 1 . . . A 72 ASN H . 17763 1 338 . 1 1 54 54 ASN HA H 1 4.767 0.02 . 1 . . . A 72 ASN HA . 17763 1 339 . 1 1 54 54 ASN HB2 H 1 2.046 0.02 . 2 . . . A 72 ASN HB2 . 17763 1 340 . 1 1 54 54 ASN HB3 H 1 2.995 0.02 . 2 . . . A 72 ASN HB3 . 17763 1 341 . 1 1 54 54 ASN HD21 H 1 7.186 0.02 . 2 . . . A 72 ASN HD21 . 17763 1 342 . 1 1 54 54 ASN HD22 H 1 6.876 0.02 . 2 . . . A 72 ASN HD22 . 17763 1 343 . 1 1 55 55 CYS H H 1 6.995 0.02 . 1 . . . A 73 CYS H . 17763 1 344 . 1 1 55 55 CYS HA H 1 5.129 0.02 . 1 . . . A 73 CYS HA . 17763 1 345 . 1 1 55 55 CYS HB2 H 1 2.708 0.02 . 2 . . . A 73 CYS HB2 . 17763 1 346 . 1 1 55 55 CYS HB3 H 1 2.653 0.02 . 2 . . . A 73 CYS HB3 . 17763 1 347 . 1 1 56 56 PRO HA H 1 4.736 0.02 . 1 . . . A 74 PRO HA . 17763 1 348 . 1 1 56 56 PRO HB2 H 1 2.464 0.02 . 2 . . . A 74 PRO HB2 . 17763 1 349 . 1 1 56 56 PRO HB3 H 1 2.143 0.02 . 2 . . . A 74 PRO HB3 . 17763 1 350 . 1 1 56 56 PRO HG2 H 1 1.936 0.02 . 2 . . . A 74 PRO HG2 . 17763 1 351 . 1 1 56 56 PRO HG3 H 1 1.882 0.02 . 2 . . . A 74 PRO HG3 . 17763 1 352 . 1 1 56 56 PRO HD2 H 1 3.634 0.02 . 2 . . . A 74 PRO HD2 . 17763 1 353 . 1 1 56 56 PRO HD3 H 1 3.431 0.02 . 2 . . . A 74 PRO HD3 . 17763 1 354 . 1 1 57 57 GLY H H 1 8.504 0.02 . 1 . . . A 75 GLY H . 17763 1 355 . 1 1 57 57 GLY HA2 H 1 3.974 0.02 . 2 . . . A 75 GLY HA2 . 17763 1 356 . 1 1 57 57 GLY HA3 H 1 3.974 0.02 . 2 . . . A 75 GLY HA3 . 17763 1 stop_ save_