data_17779 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17779 _Entry.Title ; NMR structure of the intermediate IIIb of the TdPI-short ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-14 _Entry.Accession_date 2011-07-14 _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 David Pantoja . . . 17779 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17779 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 355 17779 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-02-15 2011-07-14 udpate BMRB 'update entry citation' 17779 1 . . 2011-12-02 2011-07-14 original author 'original release' 17779 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17763 TdPI-short 17779 PDB 2LFL 'BMRB Entry Tracking System' 17779 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17779 _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 . . . 17779 1 2 David Pantoja-Uceda . . . 17779 1 3 Dusica Gabrijelcic-Geiger . . . 17779 1 4 Laura Sanglas . . . 17779 1 5 Francesc Aviles . X. . 17779 1 6 Jorge Santoro . . . 17779 1 7 Christian Sommerhoff . P. . 17779 1 8 Joan Arolas . L. . 17779 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17779 _Assembly.ID 1 _Assembly.Name 'the intermediate IIIb of the TdPI-short' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 IIIb 1 $IIIb A . yes native no no . . . 17779 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 IIIb 1 CYS 6 6 SG . 1 IIIb 1 CYS 33 33 SG . . 6 CYS SG . . 33 CYS SG 17779 1 2 coordination single . 1 IIIb 1 CYS 29 29 SG . 1 IIIb 1 CYS 55 55 SG . . 29 CYS SG . . 55 CYS SG 17779 1 3 coordination single . 1 IIIb 1 CYS 34 34 SG . 1 IIIb 1 CYS 51 51 SG . . 34 CYS SG . . 51 CYS SG 17779 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IIIb _Entity.Sf_category entity _Entity.Sf_framecode IIIb _Entity.Entry_ID 17779 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IIIb _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 ; 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 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 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 17763 . entity . . . . . 100.00 57 100.00 100.00 5.23e-32 . . . . 17779 1 2 no PDB 2LFK . "Nmr Solution Structure Of Native Tdpi-Short" . . . . . 100.00 57 100.00 100.00 5.23e-32 . . . . 17779 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 . . . . 17779 1 4 no PDB 2UUX . "Structure Of The Tryptase Inhibitor Tdpi From A Tick" . . . . . 92.98 55 100.00 100.00 3.32e-29 . . . . 17779 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 . . . . 17779 1 6 no GB AAW32666 . "tryptase inhibitor precursor [Rhipicephalus appendiculatus]" . . . . . 96.49 118 100.00 100.00 9.50e-31 . . . . 17779 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 . 17779 1 2 20 ASP . 17779 1 3 21 LYS . 17779 1 4 22 GLU . 17779 1 5 23 GLU . 17779 1 6 24 CYS . 17779 1 7 25 THR . 17779 1 8 26 VAL . 17779 1 9 27 PRO . 17779 1 10 28 ILE . 17779 1 11 29 GLY . 17779 1 12 30 TRP . 17779 1 13 31 SER . 17779 1 14 32 GLU . 17779 1 15 33 PRO . 17779 1 16 34 VAL . 17779 1 17 35 LYS . 17779 1 18 36 GLY . 17779 1 19 37 LEU . 17779 1 20 38 CYS . 17779 1 21 39 LYS . 17779 1 22 40 ALA . 17779 1 23 41 ARG . 17779 1 24 42 PHE . 17779 1 25 43 THR . 17779 1 26 44 ARG . 17779 1 27 45 TYR . 17779 1 28 46 TYR . 17779 1 29 47 CYS . 17779 1 30 48 MET . 17779 1 31 49 GLY . 17779 1 32 50 ASN . 17779 1 33 51 CYS . 17779 1 34 52 CYS . 17779 1 35 53 LYS . 17779 1 36 54 VAL . 17779 1 37 55 TYR . 17779 1 38 56 GLU . 17779 1 39 57 GLY . 17779 1 40 58 CYS . 17779 1 41 59 TYR . 17779 1 42 60 THR . 17779 1 43 61 GLY . 17779 1 44 62 GLY . 17779 1 45 63 TYR . 17779 1 46 64 SER . 17779 1 47 65 ARG . 17779 1 48 66 MET . 17779 1 49 67 GLY . 17779 1 50 68 GLU . 17779 1 51 69 CYS . 17779 1 52 70 ALA . 17779 1 53 71 ARG . 17779 1 54 72 ASN . 17779 1 55 73 CYS . 17779 1 56 74 PRO . 17779 1 57 75 GLY . 17779 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 17779 1 . ASP 2 2 17779 1 . LYS 3 3 17779 1 . GLU 4 4 17779 1 . GLU 5 5 17779 1 . CYS 6 6 17779 1 . THR 7 7 17779 1 . VAL 8 8 17779 1 . PRO 9 9 17779 1 . ILE 10 10 17779 1 . GLY 11 11 17779 1 . TRP 12 12 17779 1 . SER 13 13 17779 1 . GLU 14 14 17779 1 . PRO 15 15 17779 1 . VAL 16 16 17779 1 . LYS 17 17 17779 1 . GLY 18 18 17779 1 . LEU 19 19 17779 1 . CYS 20 20 17779 1 . LYS 21 21 17779 1 . ALA 22 22 17779 1 . ARG 23 23 17779 1 . PHE 24 24 17779 1 . THR 25 25 17779 1 . ARG 26 26 17779 1 . TYR 27 27 17779 1 . TYR 28 28 17779 1 . CYS 29 29 17779 1 . MET 30 30 17779 1 . GLY 31 31 17779 1 . ASN 32 32 17779 1 . CYS 33 33 17779 1 . CYS 34 34 17779 1 . LYS 35 35 17779 1 . VAL 36 36 17779 1 . TYR 37 37 17779 1 . GLU 38 38 17779 1 . GLY 39 39 17779 1 . CYS 40 40 17779 1 . TYR 41 41 17779 1 . THR 42 42 17779 1 . GLY 43 43 17779 1 . GLY 44 44 17779 1 . TYR 45 45 17779 1 . SER 46 46 17779 1 . ARG 47 47 17779 1 . MET 48 48 17779 1 . GLY 49 49 17779 1 . GLU 50 50 17779 1 . CYS 51 51 17779 1 . ALA 52 52 17779 1 . ARG 53 53 17779 1 . ASN 54 54 17779 1 . CYS 55 55 17779 1 . PRO 56 56 17779 1 . GLY 57 57 17779 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 17779 _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 $IIIb . 34631 organism . 'Rhipicephalus appendiculatus' 'Rhipicephalus appendiculatus' . . Eukaryota Metazoa Rhipicephalus appendiculatus . . . . . . . . . . . . . . . . . . . . . 17779 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 17779 _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 $IIIb . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-32a . . . . . . 17779 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17779 _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 IIIb 'natural abundance' . . 1 $IIIb . . 1.0 . . mM . . . . 17779 1 2 TFA 'natural abundance' . . . . . . 0.1 . . % . . . . 17779 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17779 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17779 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 17779 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' . . M 17779 1 pH 2.0 . pH 17779 1 pressure 1 . atm 17779 1 temperature 298 . K 17779 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17779 _Software.ID 1 _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' . . 17779 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17779 1 processing 17779 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17779 _Software.ID 2 _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' . . 17779 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17779 2 'peak picking' 17779 2 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 17779 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _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 17779 _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 . . . 17779 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 17779 _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 . . . . . . . . . . . . . . . . 17779 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17779 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17779 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 17779 _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 4.700 internal direct 1.0 . . . . . . . . . 17779 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 17779 _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' . . . 17779 1 2 '2D 1H-1H NOESY' . . . 17779 1 3 '2D 1H-1H TOCSY' . . . 17779 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 . 17779 1 2 . 1 1 2 2 ASP H H 1 8.665 0.02 . 1 . . . A 20 ASP H . 17779 1 3 . 1 1 2 2 ASP HA H 1 4.681 0.02 . 1 . . . A 20 ASP HA . 17779 1 4 . 1 1 2 2 ASP HB2 H 1 2.840 0.02 . 2 . . . A 20 ASP HB2 . 17779 1 5 . 1 1 2 2 ASP HB3 H 1 2.799 0.02 . 2 . . . A 20 ASP HB3 . 17779 1 6 . 1 1 3 3 LYS H H 1 8.403 0.02 . 1 . . . A 21 LYS H . 17779 1 7 . 1 1 3 3 LYS HA H 1 4.222 0.02 . 1 . . . A 21 LYS HA . 17779 1 8 . 1 1 3 3 LYS HB2 H 1 1.756 0.02 . 2 . . . A 21 LYS HB2 . 17779 1 9 . 1 1 3 3 LYS HB3 H 1 1.682 0.02 . 2 . . . A 21 LYS HB3 . 17779 1 10 . 1 1 3 3 LYS HG2 H 1 1.367 0.02 . 2 . . . A 21 LYS HG2 . 17779 1 11 . 1 1 3 3 LYS HG3 H 1 1.315 0.02 . 2 . . . A 21 LYS HG3 . 17779 1 12 . 1 1 3 3 LYS HD2 H 1 1.554 0.02 . 2 . . . A 21 LYS HD2 . 17779 1 13 . 1 1 3 3 LYS HD3 H 1 1.554 0.02 . 2 . . . A 21 LYS HD3 . 17779 1 14 . 1 1 3 3 LYS HZ1 H 1 7.445 0.02 . 1 . . . A 21 LYS HZ1 . 17779 1 15 . 1 1 3 3 LYS HZ2 H 1 7.445 0.02 . 1 . . . A 21 LYS HZ2 . 17779 1 16 . 1 1 3 3 LYS HZ3 H 1 7.445 0.02 . 1 . . . A 21 LYS HZ3 . 17779 1 17 . 1 1 4 4 GLU H H 1 8.225 0.02 . 1 . . . A 22 GLU H . 17779 1 18 . 1 1 4 4 GLU HA H 1 4.278 0.02 . 1 . . . A 22 GLU HA . 17779 1 19 . 1 1 4 4 GLU HB2 H 1 2.015 0.02 . 2 . . . A 22 GLU HB2 . 17779 1 20 . 1 1 4 4 GLU HB3 H 1 1.895 0.02 . 2 . . . A 22 GLU HB3 . 17779 1 21 . 1 1 4 4 GLU HG2 H 1 2.377 0.02 . 2 . . . A 22 GLU HG2 . 17779 1 22 . 1 1 4 4 GLU HG3 H 1 2.377 0.02 . 2 . . . A 22 GLU HG3 . 17779 1 23 . 1 1 5 5 GLU H H 1 8.251 0.02 . 1 . . . A 23 GLU H . 17779 1 24 . 1 1 5 5 GLU HA H 1 4.332 0.02 . 1 . . . A 23 GLU HA . 17779 1 25 . 1 1 5 5 GLU HB2 H 1 1.995 0.02 . 2 . . . A 23 GLU HB2 . 17779 1 26 . 1 1 5 5 GLU HB3 H 1 1.883 0.02 . 2 . . . A 23 GLU HB3 . 17779 1 27 . 1 1 5 5 GLU HG2 H 1 2.363 0.02 . 2 . . . A 23 GLU HG2 . 17779 1 28 . 1 1 5 5 GLU HG3 H 1 2.363 0.02 . 2 . . . A 23 GLU HG3 . 17779 1 29 . 1 1 6 6 CYS H H 1 8.474 0.02 . 1 . . . A 24 CYS H . 17779 1 30 . 1 1 6 6 CYS HA H 1 4.804 0.02 . 1 . . . A 24 CYS HA . 17779 1 31 . 1 1 6 6 CYS HB2 H 1 2.938 0.02 . 2 . . . A 24 CYS HB2 . 17779 1 32 . 1 1 6 6 CYS HB3 H 1 2.881 0.02 . 2 . . . A 24 CYS HB3 . 17779 1 33 . 1 1 7 7 THR H H 1 8.326 0.02 . 1 . . . A 25 THR H . 17779 1 34 . 1 1 7 7 THR HA H 1 4.288 0.02 . 1 . . . A 25 THR HA . 17779 1 35 . 1 1 7 7 THR HB H 1 3.979 0.02 . 1 . . . A 25 THR HB . 17779 1 36 . 1 1 7 7 THR HG21 H 1 1.047 0.02 . 1 . . . A 25 THR HG21 . 17779 1 37 . 1 1 7 7 THR HG22 H 1 1.047 0.02 . 1 . . . A 25 THR HG22 . 17779 1 38 . 1 1 7 7 THR HG23 H 1 1.047 0.02 . 1 . . . A 25 THR HG23 . 17779 1 39 . 1 1 8 8 VAL H H 1 8.199 0.02 . 1 . . . A 26 VAL H . 17779 1 40 . 1 1 8 8 VAL HA H 1 4.120 0.02 . 1 . . . A 26 VAL HA . 17779 1 41 . 1 1 8 8 VAL HB H 1 1.879 0.02 . 1 . . . A 26 VAL HB . 17779 1 42 . 1 1 8 8 VAL HG11 H 1 0.828 0.02 . 2 . . . A 26 VAL HG11 . 17779 1 43 . 1 1 8 8 VAL HG12 H 1 0.828 0.02 . 2 . . . A 26 VAL HG12 . 17779 1 44 . 1 1 8 8 VAL HG13 H 1 0.828 0.02 . 2 . . . A 26 VAL HG13 . 17779 1 45 . 1 1 8 8 VAL HG21 H 1 0.828 0.02 . 2 . . . A 26 VAL HG21 . 17779 1 46 . 1 1 8 8 VAL HG22 H 1 0.828 0.02 . 2 . . . A 26 VAL HG22 . 17779 1 47 . 1 1 8 8 VAL HG23 H 1 0.828 0.02 . 2 . . . A 26 VAL HG23 . 17779 1 48 . 1 1 9 9 PRO HA H 1 4.325 0.02 . 1 . . . A 27 PRO HA . 17779 1 49 . 1 1 9 9 PRO HB2 H 1 2.170 0.02 . 2 . . . A 27 PRO HB2 . 17779 1 50 . 1 1 9 9 PRO HG2 H 1 1.716 0.02 . 2 . . . A 27 PRO HG2 . 17779 1 51 . 1 1 9 9 PRO HG3 H 1 1.616 0.02 . 2 . . . A 27 PRO HG3 . 17779 1 52 . 1 1 9 9 PRO HD2 H 1 3.739 0.02 . 2 . . . A 27 PRO HD2 . 17779 1 53 . 1 1 9 9 PRO HD3 H 1 3.067 0.02 . 2 . . . A 27 PRO HD3 . 17779 1 54 . 1 1 10 10 ILE H H 1 8.247 0.02 . 1 . . . A 28 ILE H . 17779 1 55 . 1 1 10 10 ILE HA H 1 3.918 0.02 . 1 . . . A 28 ILE HA . 17779 1 56 . 1 1 10 10 ILE HB H 1 1.741 0.02 . 1 . . . A 28 ILE HB . 17779 1 57 . 1 1 10 10 ILE HG12 H 1 1.516 0.02 . 2 . . . A 28 ILE HG12 . 17779 1 58 . 1 1 10 10 ILE HG13 H 1 1.218 0.02 . 2 . . . A 28 ILE HG13 . 17779 1 59 . 1 1 10 10 ILE HG21 H 1 0.847 0.02 . 1 . . . A 28 ILE HG21 . 17779 1 60 . 1 1 10 10 ILE HG22 H 1 0.847 0.02 . 1 . . . A 28 ILE HG22 . 17779 1 61 . 1 1 10 10 ILE HG23 H 1 0.847 0.02 . 1 . . . A 28 ILE HG23 . 17779 1 62 . 1 1 11 11 GLY H H 1 8.665 0.02 . 1 . . . A 29 GLY H . 17779 1 63 . 1 1 11 11 GLY HA2 H 1 3.750 0.02 . 2 . . . A 29 GLY HA2 . 17779 1 64 . 1 1 11 11 GLY HA3 H 1 4.018 0.02 . 2 . . . A 29 GLY HA3 . 17779 1 65 . 1 1 12 12 TRP H H 1 7.754 0.02 . 1 . . . A 30 TRP H . 17779 1 66 . 1 1 12 12 TRP HA H 1 4.378 0.02 . 1 . . . A 30 TRP HA . 17779 1 67 . 1 1 12 12 TRP HB2 H 1 3.124 0.02 . 2 . . . A 30 TRP HB2 . 17779 1 68 . 1 1 12 12 TRP HB3 H 1 3.058 0.02 . 2 . . . A 30 TRP HB3 . 17779 1 69 . 1 1 12 12 TRP HD1 H 1 7.095 0.02 . 1 . . . A 30 TRP HD1 . 17779 1 70 . 1 1 12 12 TRP HE1 H 1 9.828 0.02 . 1 . . . A 30 TRP HE1 . 17779 1 71 . 1 1 12 12 TRP HE3 H 1 7.359 0.02 . 1 . . . A 30 TRP HE3 . 17779 1 72 . 1 1 12 12 TRP HZ2 H 1 7.242 0.02 . 1 . . . A 30 TRP HZ2 . 17779 1 73 . 1 1 12 12 TRP HZ3 H 1 6.914 0.02 . 1 . . . A 30 TRP HZ3 . 17779 1 74 . 1 1 12 12 TRP HH2 H 1 7.208 0.02 . 1 . . . A 30 TRP HH2 . 17779 1 75 . 1 1 13 13 SER H H 1 7.764 0.02 . 1 . . . A 31 SER H . 17779 1 76 . 1 1 13 13 SER HA H 1 4.224 0.02 . 1 . . . A 31 SER HA . 17779 1 77 . 1 1 13 13 SER HB2 H 1 3.584 0.02 . 2 . . . A 31 SER HB2 . 17779 1 78 . 1 1 13 13 SER HB3 H 1 3.553 0.02 . 2 . . . A 31 SER HB3 . 17779 1 79 . 1 1 14 14 GLU H H 1 7.991 0.02 . 1 . . . A 32 GLU H . 17779 1 80 . 1 1 14 14 GLU HA H 1 4.205 0.02 . 1 . . . A 32 GLU HA . 17779 1 81 . 1 1 14 14 GLU HB2 H 1 1.938 0.02 . 2 . . . A 32 GLU HB2 . 17779 1 82 . 1 1 14 14 GLU HB3 H 1 1.708 0.02 . 2 . . . A 32 GLU HB3 . 17779 1 83 . 1 1 14 14 GLU HG2 H 1 2.400 0.02 . 2 . . . A 32 GLU HG2 . 17779 1 84 . 1 1 14 14 GLU HG3 H 1 2.363 0.02 . 2 . . . A 32 GLU HG3 . 17779 1 85 . 1 1 15 15 PRO HA H 1 4.088 0.02 . 1 . . . A 33 PRO HA . 17779 1 86 . 1 1 15 15 PRO HB2 H 1 2.001 0.02 . 2 . . . A 33 PRO HB2 . 17779 1 87 . 1 1 15 15 PRO HB3 H 1 2.001 0.02 . 2 . . . A 33 PRO HB3 . 17779 1 88 . 1 1 15 15 PRO HD2 H 1 3.277 0.02 . 2 . . . A 33 PRO HD2 . 17779 1 89 . 1 1 15 15 PRO HD3 H 1 3.102 0.02 . 2 . . . A 33 PRO HD3 . 17779 1 90 . 1 1 16 16 VAL H H 1 8.012 0.02 . 1 . . . A 34 VAL H . 17779 1 91 . 1 1 16 16 VAL HA H 1 3.957 0.02 . 1 . . . A 34 VAL HA . 17779 1 92 . 1 1 16 16 VAL HB H 1 1.917 0.02 . 1 . . . A 34 VAL HB . 17779 1 93 . 1 1 16 16 VAL HG11 H 1 0.854 0.02 . 2 . . . A 34 VAL HG11 . 17779 1 94 . 1 1 16 16 VAL HG12 H 1 0.854 0.02 . 2 . . . A 34 VAL HG12 . 17779 1 95 . 1 1 16 16 VAL HG13 H 1 0.854 0.02 . 2 . . . A 34 VAL HG13 . 17779 1 96 . 1 1 16 16 VAL HG21 H 1 0.854 0.02 . 2 . . . A 34 VAL HG21 . 17779 1 97 . 1 1 16 16 VAL HG22 H 1 0.854 0.02 . 2 . . . A 34 VAL HG22 . 17779 1 98 . 1 1 16 16 VAL HG23 H 1 0.854 0.02 . 2 . . . A 34 VAL HG23 . 17779 1 99 . 1 1 17 17 LYS H H 1 8.307 0.02 . 1 . . . A 35 LYS H . 17779 1 100 . 1 1 17 17 LYS HA H 1 4.156 0.02 . 1 . . . A 35 LYS HA . 17779 1 101 . 1 1 17 17 LYS HB2 H 1 1.679 0.02 . 2 . . . A 35 LYS HB2 . 17779 1 102 . 1 1 17 17 LYS HB3 H 1 1.594 0.02 . 2 . . . A 35 LYS HB3 . 17779 1 103 . 1 1 17 17 LYS HG2 H 1 1.282 0.02 . 2 . . . A 35 LYS HG2 . 17779 1 104 . 1 1 17 17 LYS HG3 H 1 1.193 0.02 . 2 . . . A 35 LYS HG3 . 17779 1 105 . 1 1 17 17 LYS HE2 H 1 2.904 0.02 . 2 . . . A 35 LYS HE2 . 17779 1 106 . 1 1 17 17 LYS HE3 H 1 2.904 0.02 . 2 . . . A 35 LYS HE3 . 17779 1 107 . 1 1 18 18 GLY H H 1 8.321 0.02 . 1 . . . A 36 GLY H . 17779 1 108 . 1 1 18 18 GLY HA2 H 1 3.996 0.02 . 2 . . . A 36 GLY HA2 . 17779 1 109 . 1 1 18 18 GLY HA3 H 1 3.809 0.02 . 2 . . . A 36 GLY HA3 . 17779 1 110 . 1 1 19 19 LEU H H 1 8.180 0.02 . 1 . . . A 37 LEU H . 17779 1 111 . 1 1 19 19 LEU HA H 1 4.304 0.02 . 1 . . . A 37 LEU HA . 17779 1 112 . 1 1 19 19 LEU HB2 H 1 1.537 0.02 . 2 . . . A 37 LEU HB2 . 17779 1 113 . 1 1 19 19 LEU HB3 H 1 1.537 0.02 . 2 . . . A 37 LEU HB3 . 17779 1 114 . 1 1 19 19 LEU HD11 H 1 0.823 0.02 . 2 . . . A 37 LEU HD11 . 17779 1 115 . 1 1 19 19 LEU HD12 H 1 0.823 0.02 . 2 . . . A 37 LEU HD12 . 17779 1 116 . 1 1 19 19 LEU HD13 H 1 0.823 0.02 . 2 . . . A 37 LEU HD13 . 17779 1 117 . 1 1 19 19 LEU HD21 H 1 0.762 0.02 . 2 . . . A 37 LEU HD21 . 17779 1 118 . 1 1 19 19 LEU HD22 H 1 0.762 0.02 . 2 . . . A 37 LEU HD22 . 17779 1 119 . 1 1 19 19 LEU HD23 H 1 0.762 0.02 . 2 . . . A 37 LEU HD23 . 17779 1 120 . 1 1 20 20 CYS H H 1 7.879 0.02 . 1 . . . A 38 CYS H . 17779 1 121 . 1 1 20 20 CYS HA H 1 4.470 0.02 . 1 . . . A 38 CYS HA . 17779 1 122 . 1 1 20 20 CYS HB2 H 1 2.962 0.02 . 2 . . . A 38 CYS HB2 . 17779 1 123 . 1 1 20 20 CYS HB3 H 1 2.863 0.02 . 2 . . . A 38 CYS HB3 . 17779 1 124 . 1 1 21 21 LYS H H 1 8.351 0.02 . 1 . . . A 39 LYS H . 17779 1 125 . 1 1 21 21 LYS HA H 1 4.198 0.02 . 1 . . . A 39 LYS HA . 17779 1 126 . 1 1 21 21 LYS HB2 H 1 1.775 0.02 . 2 . . . A 39 LYS HB2 . 17779 1 127 . 1 1 21 21 LYS HB3 H 1 1.640 0.02 . 2 . . . A 39 LYS HB3 . 17779 1 128 . 1 1 21 21 LYS HG2 H 1 1.372 0.02 . 2 . . . A 39 LYS HG2 . 17779 1 129 . 1 1 21 21 LYS HG3 H 1 1.302 0.02 . 2 . . . A 39 LYS HG3 . 17779 1 130 . 1 1 21 21 LYS HD2 H 1 1.573 0.02 . 2 . . . A 39 LYS HD2 . 17779 1 131 . 1 1 21 21 LYS HD3 H 1 1.573 0.02 . 2 . . . A 39 LYS HD3 . 17779 1 132 . 1 1 21 21 LYS HE2 H 1 2.891 0.02 . 2 . . . A 39 LYS HE2 . 17779 1 133 . 1 1 21 21 LYS HE3 H 1 2.891 0.02 . 2 . . . A 39 LYS HE3 . 17779 1 134 . 1 1 21 21 LYS HZ1 H 1 7.427 0.02 . 1 . . . A 39 LYS HZ1 . 17779 1 135 . 1 1 21 21 LYS HZ2 H 1 7.427 0.02 . 1 . . . A 39 LYS HZ2 . 17779 1 136 . 1 1 21 21 LYS HZ3 H 1 7.427 0.02 . 1 . . . A 39 LYS HZ3 . 17779 1 137 . 1 1 22 22 ALA H H 1 7.642 0.02 . 1 . . . A 40 ALA H . 17779 1 138 . 1 1 22 22 ALA HA H 1 4.077 0.02 . 1 . . . A 40 ALA HA . 17779 1 139 . 1 1 22 22 ALA HB1 H 1 1.095 0.02 . 1 . . . A 40 ALA HB1 . 17779 1 140 . 1 1 22 22 ALA HB2 H 1 1.095 0.02 . 1 . . . A 40 ALA HB2 . 17779 1 141 . 1 1 22 22 ALA HB3 H 1 1.095 0.02 . 1 . . . A 40 ALA HB3 . 17779 1 142 . 1 1 23 23 ARG H H 1 7.811 0.02 . 1 . . . A 41 ARG H . 17779 1 143 . 1 1 23 23 ARG HA H 1 4.124 0.02 . 1 . . . A 41 ARG HA . 17779 1 144 . 1 1 23 23 ARG HB2 H 1 1.518 0.02 . 2 . . . A 41 ARG HB2 . 17779 1 145 . 1 1 23 23 ARG HB3 H 1 1.462 0.02 . 2 . . . A 41 ARG HB3 . 17779 1 146 . 1 1 23 23 ARG HG2 H 1 1.298 0.02 . 2 . . . A 41 ARG HG2 . 17779 1 147 . 1 1 23 23 ARG HG3 H 1 1.362 0.02 . 2 . . . A 41 ARG HG3 . 17779 1 148 . 1 1 23 23 ARG HD2 H 1 3.013 0.02 . 2 . . . A 41 ARG HD2 . 17779 1 149 . 1 1 23 23 ARG HD3 H 1 3.013 0.02 . 2 . . . A 41 ARG HD3 . 17779 1 150 . 1 1 23 23 ARG HE H 1 7.047 0.02 . 1 . . . A 41 ARG HE . 17779 1 151 . 1 1 24 24 PHE H H 1 8.425 0.02 . 1 . . . A 42 PHE H . 17779 1 152 . 1 1 24 24 PHE HA H 1 4.882 0.02 . 1 . . . A 42 PHE HA . 17779 1 153 . 1 1 24 24 PHE HB2 H 1 3.161 0.02 . 2 . . . A 42 PHE HB2 . 17779 1 154 . 1 1 24 24 PHE HB3 H 1 2.961 0.02 . 2 . . . A 42 PHE HB3 . 17779 1 155 . 1 1 24 24 PHE HD1 H 1 7.237 0.02 . 1 . . . A 42 PHE HD1 . 17779 1 156 . 1 1 24 24 PHE HD2 H 1 7.237 0.02 . 1 . . . A 42 PHE HD2 . 17779 1 157 . 1 1 24 24 PHE HE1 H 1 6.946 0.02 . 1 . . . A 42 PHE HE1 . 17779 1 158 . 1 1 24 24 PHE HE2 H 1 6.946 0.02 . 1 . . . A 42 PHE HE2 . 17779 1 159 . 1 1 24 24 PHE HZ H 1 7.177 0.02 . 1 . . . A 42 PHE HZ . 17779 1 160 . 1 1 25 25 THR H H 1 8.555 0.02 . 1 . . . A 43 THR H . 17779 1 161 . 1 1 25 25 THR HA H 1 4.721 0.02 . 1 . . . A 43 THR HA . 17779 1 162 . 1 1 25 25 THR HB H 1 3.960 0.02 . 1 . . . A 43 THR HB . 17779 1 163 . 1 1 25 25 THR HG21 H 1 0.910 0.02 . 1 . . . A 43 THR HG21 . 17779 1 164 . 1 1 25 25 THR HG22 H 1 0.910 0.02 . 1 . . . A 43 THR HG22 . 17779 1 165 . 1 1 25 25 THR HG23 H 1 0.910 0.02 . 1 . . . A 43 THR HG23 . 17779 1 166 . 1 1 26 26 ARG H H 1 8.709 0.02 . 1 . . . A 44 ARG H . 17779 1 167 . 1 1 26 26 ARG HA H 1 4.734 0.02 . 1 . . . A 44 ARG HA . 17779 1 168 . 1 1 26 26 ARG HB2 H 1 1.431 0.02 . 2 . . . A 44 ARG HB2 . 17779 1 169 . 1 1 26 26 ARG HG2 H 1 1.612 0.02 . 2 . . . A 44 ARG HG2 . 17779 1 170 . 1 1 26 26 ARG HG3 H 1 1.558 0.02 . 2 . . . A 44 ARG HG3 . 17779 1 171 . 1 1 26 26 ARG HD2 H 1 2.990 0.02 . 2 . . . A 44 ARG HD2 . 17779 1 172 . 1 1 26 26 ARG HD3 H 1 2.990 0.02 . 2 . . . A 44 ARG HD3 . 17779 1 173 . 1 1 26 26 ARG HE H 1 7.081 0.02 . 1 . . . A 44 ARG HE . 17779 1 174 . 1 1 27 27 TYR H H 1 8.777 0.02 . 1 . . . A 45 TYR H . 17779 1 175 . 1 1 27 27 TYR HA H 1 5.030 0.02 . 1 . . . A 45 TYR HA . 17779 1 176 . 1 1 27 27 TYR HB2 H 1 2.537 0.02 . 2 . . . A 45 TYR HB2 . 17779 1 177 . 1 1 27 27 TYR HB3 H 1 2.619 0.02 . 2 . . . A 45 TYR HB3 . 17779 1 178 . 1 1 27 27 TYR HD1 H 1 6.733 0.02 . 1 . . . A 45 TYR HD1 . 17779 1 179 . 1 1 27 27 TYR HD2 H 1 6.733 0.02 . 1 . . . A 45 TYR HD2 . 17779 1 180 . 1 1 27 27 TYR HE1 H 1 7.302 0.02 . 1 . . . A 45 TYR HE1 . 17779 1 181 . 1 1 27 27 TYR HE2 H 1 7.302 0.02 . 1 . . . A 45 TYR HE2 . 17779 1 182 . 1 1 28 28 TYR H H 1 9.180 0.02 . 1 . . . A 46 TYR H . 17779 1 183 . 1 1 28 28 TYR HA H 1 4.908 0.02 . 1 . . . A 46 TYR HA . 17779 1 184 . 1 1 28 28 TYR HB2 H 1 2.718 0.02 . 2 . . . A 46 TYR HB2 . 17779 1 185 . 1 1 28 28 TYR HB3 H 1 2.851 0.02 . 2 . . . A 46 TYR HB3 . 17779 1 186 . 1 1 28 28 TYR HD1 H 1 6.956 0.02 . 1 . . . A 46 TYR HD1 . 17779 1 187 . 1 1 28 28 TYR HD2 H 1 6.956 0.02 . 1 . . . A 46 TYR HD2 . 17779 1 188 . 1 1 28 28 TYR HE1 H 1 6.418 0.02 . 1 . . . A 46 TYR HE1 . 17779 1 189 . 1 1 28 28 TYR HE2 H 1 6.418 0.02 . 1 . . . A 46 TYR HE2 . 17779 1 190 . 1 1 29 29 CYS H H 1 9.409 0.02 . 1 . . . A 47 CYS H . 17779 1 191 . 1 1 29 29 CYS HA H 1 4.761 0.02 . 1 . . . A 47 CYS HA . 17779 1 192 . 1 1 29 29 CYS HB2 H 1 3.095 0.02 . 2 . . . A 47 CYS HB2 . 17779 1 193 . 1 1 29 29 CYS HB3 H 1 2.929 0.02 . 2 . . . A 47 CYS HB3 . 17779 1 194 . 1 1 30 30 MET H H 1 9.012 0.02 . 1 . . . A 48 MET H . 17779 1 195 . 1 1 30 30 MET HA H 1 4.598 0.02 . 1 . . . A 48 MET HA . 17779 1 196 . 1 1 30 30 MET HB2 H 1 1.860 0.02 . 2 . . . A 48 MET HB2 . 17779 1 197 . 1 1 30 30 MET HB3 H 1 1.790 0.02 . 2 . . . A 48 MET HB3 . 17779 1 198 . 1 1 30 30 MET HG2 H 1 2.290 0.02 . 2 . . . A 48 MET HG2 . 17779 1 199 . 1 1 30 30 MET HG3 H 1 2.229 0.02 . 2 . . . A 48 MET HG3 . 17779 1 200 . 1 1 30 30 MET HE1 H 1 1.722 0.02 . 1 . . . A 48 MET HE1 . 17779 1 201 . 1 1 30 30 MET HE2 H 1 1.722 0.02 . 1 . . . A 48 MET HE2 . 17779 1 202 . 1 1 30 30 MET HE3 H 1 1.722 0.02 . 1 . . . A 48 MET HE3 . 17779 1 203 . 1 1 31 31 GLY H H 1 7.554 0.02 . 1 . . . A 49 GLY H . 17779 1 204 . 1 1 31 31 GLY HA2 H 1 3.188 0.02 . 2 . . . A 49 GLY HA2 . 17779 1 205 . 1 1 31 31 GLY HA3 H 1 4.019 0.02 . 2 . . . A 49 GLY HA3 . 17779 1 206 . 1 1 32 32 ASN H H 1 8.162 0.02 . 1 . . . A 50 ASN H . 17779 1 207 . 1 1 32 32 ASN HA H 1 4.544 0.02 . 1 . . . A 50 ASN HA . 17779 1 208 . 1 1 32 32 ASN HB2 H 1 2.819 0.02 . 2 . . . A 50 ASN HB2 . 17779 1 209 . 1 1 32 32 ASN HB3 H 1 2.683 0.02 . 2 . . . A 50 ASN HB3 . 17779 1 210 . 1 1 32 32 ASN HD21 H 1 7.343 0.02 . 2 . . . A 50 ASN HD21 . 17779 1 211 . 1 1 32 32 ASN HD22 H 1 6.745 0.02 . 2 . . . A 50 ASN HD22 . 17779 1 212 . 1 1 33 33 CYS H H 1 7.467 0.02 . 1 . . . A 51 CYS H . 17779 1 213 . 1 1 33 33 CYS HA H 1 4.753 0.02 . 1 . . . A 51 CYS HA . 17779 1 214 . 1 1 33 33 CYS HB2 H 1 3.041 0.02 . 2 . . . A 51 CYS HB2 . 17779 1 215 . 1 1 33 33 CYS HB3 H 1 3.041 0.02 . 2 . . . A 51 CYS HB3 . 17779 1 216 . 1 1 34 34 CYS H H 1 8.846 0.02 . 1 . . . A 52 CYS H . 17779 1 217 . 1 1 34 34 CYS HA H 1 5.474 0.02 . 1 . . . A 52 CYS HA . 17779 1 218 . 1 1 34 34 CYS HB2 H 1 3.430 0.02 . 2 . . . A 52 CYS HB2 . 17779 1 219 . 1 1 34 34 CYS HB3 H 1 2.549 0.02 . 2 . . . A 52 CYS HB3 . 17779 1 220 . 1 1 35 35 LYS H H 1 9.162 0.02 . 1 . . . A 53 LYS H . 17779 1 221 . 1 1 35 35 LYS HA H 1 4.639 0.02 . 1 . . . A 53 LYS HA . 17779 1 222 . 1 1 35 35 LYS HB2 H 1 1.798 0.02 . 2 . . . A 53 LYS HB2 . 17779 1 223 . 1 1 35 35 LYS HB3 H 1 1.550 0.02 . 2 . . . A 53 LYS HB3 . 17779 1 224 . 1 1 35 35 LYS HG2 H 1 1.364 0.02 . 2 . . . A 53 LYS HG2 . 17779 1 225 . 1 1 35 35 LYS HG3 H 1 1.218 0.02 . 2 . . . A 53 LYS HG3 . 17779 1 226 . 1 1 35 35 LYS HD2 H 1 1.610 0.02 . 2 . . . A 53 LYS HD2 . 17779 1 227 . 1 1 35 35 LYS HE2 H 1 2.837 0.02 . 2 . . . A 53 LYS HE2 . 17779 1 228 . 1 1 35 35 LYS HE3 H 1 2.784 0.02 . 2 . . . A 53 LYS HE3 . 17779 1 229 . 1 1 35 35 LYS HZ1 H 1 7.444 0.02 . 1 . . . A 53 LYS HZ1 . 17779 1 230 . 1 1 35 35 LYS HZ2 H 1 7.444 0.02 . 1 . . . A 53 LYS HZ2 . 17779 1 231 . 1 1 35 35 LYS HZ3 H 1 7.444 0.02 . 1 . . . A 53 LYS HZ3 . 17779 1 232 . 1 1 36 36 VAL H H 1 8.196 0.02 . 1 . . . A 54 VAL H . 17779 1 233 . 1 1 36 36 VAL HA H 1 4.285 0.02 . 1 . . . A 54 VAL HA . 17779 1 234 . 1 1 36 36 VAL HB H 1 1.747 0.02 . 1 . . . A 54 VAL HB . 17779 1 235 . 1 1 36 36 VAL HG11 H 1 0.557 0.02 . 2 . . . A 54 VAL HG11 . 17779 1 236 . 1 1 36 36 VAL HG12 H 1 0.557 0.02 . 2 . . . A 54 VAL HG12 . 17779 1 237 . 1 1 36 36 VAL HG13 H 1 0.557 0.02 . 2 . . . A 54 VAL HG13 . 17779 1 238 . 1 1 36 36 VAL HG21 H 1 0.678 0.02 . 2 . . . A 54 VAL HG21 . 17779 1 239 . 1 1 36 36 VAL HG22 H 1 0.678 0.02 . 2 . . . A 54 VAL HG22 . 17779 1 240 . 1 1 36 36 VAL HG23 H 1 0.678 0.02 . 2 . . . A 54 VAL HG23 . 17779 1 241 . 1 1 37 37 TYR H H 1 8.952 0.02 . 1 . . . A 55 TYR H . 17779 1 242 . 1 1 37 37 TYR HA H 1 4.392 0.02 . 1 . . . A 55 TYR HA . 17779 1 243 . 1 1 37 37 TYR HB2 H 1 2.346 0.02 . 2 . . . A 55 TYR HB2 . 17779 1 244 . 1 1 37 37 TYR HB3 H 1 2.346 0.02 . 2 . . . A 55 TYR HB3 . 17779 1 245 . 1 1 37 37 TYR HD1 H 1 6.789 0.02 . 1 . . . A 55 TYR HD1 . 17779 1 246 . 1 1 37 37 TYR HD2 H 1 6.789 0.02 . 1 . . . A 55 TYR HD2 . 17779 1 247 . 1 1 37 37 TYR HE1 H 1 6.529 0.02 . 1 . . . A 55 TYR HE1 . 17779 1 248 . 1 1 37 37 TYR HE2 H 1 6.529 0.02 . 1 . . . A 55 TYR HE2 . 17779 1 249 . 1 1 38 38 GLU H H 1 8.320 0.02 . 1 . . . A 56 GLU H . 17779 1 250 . 1 1 38 38 GLU HA H 1 5.215 0.02 . 1 . . . A 56 GLU HA . 17779 1 251 . 1 1 38 38 GLU HB2 H 1 1.910 0.02 . 2 . . . A 56 GLU HB2 . 17779 1 252 . 1 1 38 38 GLU HB3 H 1 1.821 0.02 . 2 . . . A 56 GLU HB3 . 17779 1 253 . 1 1 38 38 GLU HG2 H 1 2.294 0.02 . 2 . . . A 56 GLU HG2 . 17779 1 254 . 1 1 38 38 GLU HG3 H 1 2.294 0.02 . 2 . . . A 56 GLU HG3 . 17779 1 255 . 1 1 39 39 GLY H H 1 8.763 0.02 . 1 . . . A 57 GLY H . 17779 1 256 . 1 1 39 39 GLY HA2 H 1 3.886 0.02 . 2 . . . A 57 GLY HA2 . 17779 1 257 . 1 1 39 39 GLY HA3 H 1 4.186 0.02 . 2 . . . A 57 GLY HA3 . 17779 1 258 . 1 1 40 40 CYS H H 1 8.561 0.02 . 1 . . . A 58 CYS H . 17779 1 259 . 1 1 40 40 CYS HA H 1 4.527 0.02 . 1 . . . A 58 CYS HA . 17779 1 260 . 1 1 40 40 CYS HB2 H 1 2.818 0.02 . 2 . . . A 58 CYS HB2 . 17779 1 261 . 1 1 40 40 CYS HB3 H 1 2.582 0.02 . 2 . . . A 58 CYS HB3 . 17779 1 262 . 1 1 41 41 TYR H H 1 7.777 0.02 . 1 . . . A 59 TYR H . 17779 1 263 . 1 1 41 41 TYR HA H 1 4.724 0.02 . 1 . . . A 59 TYR HA . 17779 1 264 . 1 1 41 41 TYR HB2 H 1 3.185 0.02 . 2 . . . A 59 TYR HB2 . 17779 1 265 . 1 1 41 41 TYR HB3 H 1 2.451 0.02 . 2 . . . A 59 TYR HB3 . 17779 1 266 . 1 1 41 41 TYR HD1 H 1 6.718 0.02 . 1 . . . A 59 TYR HD1 . 17779 1 267 . 1 1 41 41 TYR HD2 H 1 6.718 0.02 . 1 . . . A 59 TYR HD2 . 17779 1 268 . 1 1 41 41 TYR HE1 H 1 6.457 0.02 . 1 . . . A 59 TYR HE1 . 17779 1 269 . 1 1 41 41 TYR HE2 H 1 6.457 0.02 . 1 . . . A 59 TYR HE2 . 17779 1 270 . 1 1 42 42 THR H H 1 8.316 0.02 . 1 . . . A 60 THR H . 17779 1 271 . 1 1 42 42 THR HA H 1 4.245 0.02 . 1 . . . A 60 THR HA . 17779 1 272 . 1 1 42 42 THR HB H 1 4.160 0.02 . 1 . . . A 60 THR HB . 17779 1 273 . 1 1 42 42 THR HG21 H 1 0.974 0.02 . 1 . . . A 60 THR HG21 . 17779 1 274 . 1 1 42 42 THR HG22 H 1 0.974 0.02 . 1 . . . A 60 THR HG22 . 17779 1 275 . 1 1 42 42 THR HG23 H 1 0.974 0.02 . 1 . . . A 60 THR HG23 . 17779 1 276 . 1 1 43 43 GLY H H 1 7.746 0.02 . 1 . . . A 61 GLY H . 17779 1 277 . 1 1 43 43 GLY HA2 H 1 3.842 0.02 . 2 . . . A 61 GLY HA2 . 17779 1 278 . 1 1 43 43 GLY HA3 H 1 3.990 0.02 . 2 . . . A 61 GLY HA3 . 17779 1 279 . 1 1 44 44 GLY H H 1 8.022 0.02 . 1 . . . A 62 GLY H . 17779 1 280 . 1 1 44 44 GLY HA2 H 1 2.775 0.02 . 2 . . . A 62 GLY HA2 . 17779 1 281 . 1 1 44 44 GLY HA3 H 1 3.155 0.02 . 2 . . . A 62 GLY HA3 . 17779 1 282 . 1 1 45 45 TYR H H 1 8.880 0.02 . 1 . . . A 63 TYR H . 17779 1 283 . 1 1 45 45 TYR HA H 1 4.683 0.02 . 1 . . . A 63 TYR HA . 17779 1 284 . 1 1 45 45 TYR HB2 H 1 3.098 0.02 . 2 . . . A 63 TYR HB2 . 17779 1 285 . 1 1 45 45 TYR HB3 H 1 2.549 0.02 . 2 . . . A 63 TYR HB3 . 17779 1 286 . 1 1 45 45 TYR HD1 H 1 6.969 0.02 . 1 . . . A 63 TYR HD1 . 17779 1 287 . 1 1 45 45 TYR HD2 H 1 6.969 0.02 . 1 . . . A 63 TYR HD2 . 17779 1 288 . 1 1 45 45 TYR HE1 H 1 6.716 0.02 . 1 . . . A 63 TYR HE1 . 17779 1 289 . 1 1 45 45 TYR HE2 H 1 6.716 0.02 . 1 . . . A 63 TYR HE2 . 17779 1 290 . 1 1 46 46 SER H H 1 9.095 0.02 . 1 . . . A 64 SER H . 17779 1 291 . 1 1 46 46 SER HA H 1 4.501 0.02 . 1 . . . A 64 SER HA . 17779 1 292 . 1 1 46 46 SER HB2 H 1 4.094 0.02 . 2 . . . A 64 SER HB2 . 17779 1 293 . 1 1 46 46 SER HB3 H 1 3.952 0.02 . 2 . . . A 64 SER HB3 . 17779 1 294 . 1 1 47 47 ARG H H 1 7.215 0.02 . 1 . . . A 65 ARG H . 17779 1 295 . 1 1 47 47 ARG HA H 1 4.604 0.02 . 1 . . . A 65 ARG HA . 17779 1 296 . 1 1 47 47 ARG HB2 H 1 1.825 0.02 . 2 . . . A 65 ARG HB2 . 17779 1 297 . 1 1 47 47 ARG HB3 H 1 1.402 0.02 . 2 . . . A 65 ARG HB3 . 17779 1 298 . 1 1 47 47 ARG HG2 H 1 1.551 0.02 . 2 . . . A 65 ARG HG2 . 17779 1 299 . 1 1 47 47 ARG HG3 H 1 1.551 0.02 . 2 . . . A 65 ARG HG3 . 17779 1 300 . 1 1 47 47 ARG HD2 H 1 3.184 0.02 . 2 . . . A 65 ARG HD2 . 17779 1 301 . 1 1 47 47 ARG HD3 H 1 3.092 0.02 . 2 . . . A 65 ARG HD3 . 17779 1 302 . 1 1 47 47 ARG HE H 1 7.150 0.02 . 1 . . . A 65 ARG HE . 17779 1 303 . 1 1 48 48 MET H H 1 8.344 0.02 . 1 . . . A 66 MET H . 17779 1 304 . 1 1 48 48 MET HA H 1 3.161 0.02 . 1 . . . A 66 MET HA . 17779 1 305 . 1 1 48 48 MET HB2 H 1 1.249 0.02 . 2 . . . A 66 MET HB2 . 17779 1 306 . 1 1 48 48 MET HB3 H 1 1.547 0.02 . 2 . . . A 66 MET HB3 . 17779 1 307 . 1 1 48 48 MET HG2 H 1 2.298 0.02 . 2 . . . A 66 MET HG2 . 17779 1 308 . 1 1 48 48 MET HG3 H 1 2.161 0.02 . 2 . . . A 66 MET HG3 . 17779 1 309 . 1 1 48 48 MET HE1 H 1 1.996 0.02 . 1 . . . A 66 MET HE1 . 17779 1 310 . 1 1 48 48 MET HE2 H 1 1.996 0.02 . 1 . . . A 66 MET HE2 . 17779 1 311 . 1 1 48 48 MET HE3 H 1 1.996 0.02 . 1 . . . A 66 MET HE3 . 17779 1 312 . 1 1 49 49 GLY H H 1 8.759 0.02 . 1 . . . A 67 GLY H . 17779 1 313 . 1 1 49 49 GLY HA2 H 1 3.604 0.02 . 2 . . . A 67 GLY HA2 . 17779 1 314 . 1 1 50 50 GLU H H 1 6.397 0.02 . 1 . . . A 68 GLU H . 17779 1 315 . 1 1 50 50 GLU HA H 1 3.810 0.02 . 1 . . . A 68 GLU HA . 17779 1 316 . 1 1 50 50 GLU HB2 H 1 1.995 0.02 . 2 . . . A 68 GLU HB2 . 17779 1 317 . 1 1 50 50 GLU HB3 H 1 1.995 0.02 . 2 . . . A 68 GLU HB3 . 17779 1 318 . 1 1 50 50 GLU HG2 H 1 2.341 0.02 . 2 . . . A 68 GLU HG2 . 17779 1 319 . 1 1 50 50 GLU HG3 H 1 2.341 0.02 . 2 . . . A 68 GLU HG3 . 17779 1 320 . 1 1 51 51 CYS H H 1 6.799 0.02 . 1 . . . A 69 CYS H . 17779 1 321 . 1 1 51 51 CYS HA H 1 2.709 0.02 . 1 . . . A 69 CYS HA . 17779 1 322 . 1 1 51 51 CYS HB2 H 1 3.098 0.02 . 2 . . . A 69 CYS HB2 . 17779 1 323 . 1 1 51 51 CYS HB3 H 1 2.648 0.02 . 2 . . . A 69 CYS HB3 . 17779 1 324 . 1 1 52 52 ALA H H 1 8.499 0.02 . 1 . . . A 70 ALA H . 17779 1 325 . 1 1 52 52 ALA HA H 1 3.747 0.02 . 1 . . . A 70 ALA HA . 17779 1 326 . 1 1 52 52 ALA HB1 H 1 1.253 0.02 . 1 . . . A 70 ALA HB1 . 17779 1 327 . 1 1 52 52 ALA HB2 H 1 1.253 0.02 . 1 . . . A 70 ALA HB2 . 17779 1 328 . 1 1 52 52 ALA HB3 H 1 1.253 0.02 . 1 . . . A 70 ALA HB3 . 17779 1 329 . 1 1 53 53 ARG H H 1 6.913 0.02 . 1 . . . A 71 ARG H . 17779 1 330 . 1 1 53 53 ARG HA H 1 4.070 0.02 . 1 . . . A 71 ARG HA . 17779 1 331 . 1 1 53 53 ARG HB2 H 1 1.691 0.02 . 2 . . . A 71 ARG HB2 . 17779 1 332 . 1 1 53 53 ARG HG2 H 1 1.691 0.02 . 2 . . . A 71 ARG HG2 . 17779 1 333 . 1 1 53 53 ARG HG3 H 1 1.578 0.02 . 2 . . . A 71 ARG HG3 . 17779 1 334 . 1 1 53 53 ARG HD2 H 1 3.052 0.02 . 2 . . . A 71 ARG HD2 . 17779 1 335 . 1 1 53 53 ARG HD3 H 1 3.052 0.02 . 2 . . . A 71 ARG HD3 . 17779 1 336 . 1 1 53 53 ARG HE H 1 7.068 0.02 . 1 . . . A 71 ARG HE . 17779 1 337 . 1 1 54 54 ASN H H 1 7.281 0.02 . 1 . . . A 72 ASN H . 17779 1 338 . 1 1 54 54 ASN HA H 1 4.769 0.02 . 1 . . . A 72 ASN HA . 17779 1 339 . 1 1 54 54 ASN HB2 H 1 2.050 0.02 . 2 . . . A 72 ASN HB2 . 17779 1 340 . 1 1 54 54 ASN HB3 H 1 2.988 0.02 . 2 . . . A 72 ASN HB3 . 17779 1 341 . 1 1 54 54 ASN HD21 H 1 7.200 0.02 . 2 . . . A 72 ASN HD21 . 17779 1 342 . 1 1 54 54 ASN HD22 H 1 6.877 0.02 . 2 . . . A 72 ASN HD22 . 17779 1 343 . 1 1 55 55 CYS H H 1 7.004 0.02 . 1 . . . A 73 CYS H . 17779 1 344 . 1 1 55 55 CYS HA H 1 5.117 0.02 . 1 . . . A 73 CYS HA . 17779 1 345 . 1 1 55 55 CYS HB2 H 1 2.703 0.02 . 2 . . . A 73 CYS HB2 . 17779 1 346 . 1 1 55 55 CYS HB3 H 1 2.651 0.02 . 2 . . . A 73 CYS HB3 . 17779 1 347 . 1 1 56 56 PRO HA H 1 4.724 0.02 . 1 . . . A 74 PRO HA . 17779 1 348 . 1 1 56 56 PRO HB2 H 1 2.459 0.02 . 2 . . . A 74 PRO HB2 . 17779 1 349 . 1 1 56 56 PRO HB3 H 1 2.125 0.02 . 2 . . . A 74 PRO HB3 . 17779 1 350 . 1 1 56 56 PRO HG2 H 1 1.934 0.02 . 2 . . . A 74 PRO HG2 . 17779 1 351 . 1 1 56 56 PRO HG3 H 1 1.873 0.02 . 2 . . . A 74 PRO HG3 . 17779 1 352 . 1 1 56 56 PRO HD2 H 1 3.631 0.02 . 2 . . . A 74 PRO HD2 . 17779 1 353 . 1 1 56 56 PRO HD3 H 1 3.434 0.02 . 2 . . . A 74 PRO HD3 . 17779 1 354 . 1 1 57 57 GLY H H 1 8.496 0.02 . 1 . . . A 75 GLY H . 17779 1 355 . 1 1 57 57 GLY HA3 H 1 3.961 0.02 . 2 . . . A 75 GLY HA3 . 17779 1 stop_ save_