data_6222 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6222 _Entry.Title ; Solution Structure of Kurtoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-05-29 _Entry.Accession_date 2004-06-01 _Entry.Last_release_date 2004-06-01 _Entry.Original_release_date 2004-06-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 C. Lee . W. . . 6222 2 H. Min . J. . . 6222 3 E. Cho . M. . . 6222 4 T. Kohno . . . . 6222 5 Y. Eu . J. . . 6222 6 J. Kim . I. . . 6222 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6222 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 432 6222 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-01-18 . original BMRB . 6222 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1T1T 'BMRB Entry Tracking System' 6222 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6222 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of Kurtoxin ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C. Lee . W. . . 6222 1 2 H. Min . J. . . 6222 1 3 E. Cho . M. . . 6222 1 4 T. Kohno . . . . 6222 1 5 Y. Eu . J. . . 6222 1 6 J. Kim . I. . . 6222 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Cysteine stabilized alpha-beta' 6222 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_neurotoxin _Assembly.Sf_category assembly _Assembly.Sf_framecode neurotoxin _Assembly.Entry_ID 6222 _Assembly.ID 1 _Assembly.Name Kurtoxin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6222 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Kurtoxin 1 $Kurtoxin . . . native . . . . . 6222 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 61 61 SG . . . . . . . . . . . . 6222 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 6222 1 3 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 44 44 SG . . . . . . . . . . . . 6222 1 4 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 46 46 SG . . . . . . . . . . . . 6222 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1T1T . . . . . . 6222 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Kurtoxin system 6222 1 neurotoxin abbreviation 6222 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Kurtoxin _Entity.Sf_category entity _Entity.Sf_framecode Kurtoxin _Entity.Entry_ID 6222 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'scorpion toxin' _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 ; KIDGYPVDYWNCKRICWYNN KYCNDLCKGLKADSGYCWGW TLSCYCQGLPDNARIKRSGR CRA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all 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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1T1T . 'Solution Structure Of Kurtoxin' . . . . . 100.00 63 100.00 100.00 2.29e-28 . . . . 6222 1 2 no SWISS-PROT P0C5F1 . 'Toxin PgKL2 (Kurtoxin-like 2) (Kurtoxin-like II) (KLII)' . . . . . 100.00 63 100.00 100.00 2.29e-28 . . . . 6222 1 3 no SWISS-PROT P58910 . 'Kurtoxin (Ktx)' . . . . . 100.00 63 100.00 100.00 2.29e-28 . . . . 6222 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID kurtoxin abbreviation 6222 1 'scorpion toxin' common 6222 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 . LYS . 6222 1 2 . ILE . 6222 1 3 . ASP . 6222 1 4 . GLY . 6222 1 5 . TYR . 6222 1 6 . PRO . 6222 1 7 . VAL . 6222 1 8 . ASP . 6222 1 9 . TYR . 6222 1 10 . TRP . 6222 1 11 . ASN . 6222 1 12 . CYS . 6222 1 13 . LYS . 6222 1 14 . ARG . 6222 1 15 . ILE . 6222 1 16 . CYS . 6222 1 17 . TRP . 6222 1 18 . TYR . 6222 1 19 . ASN . 6222 1 20 . ASN . 6222 1 21 . LYS . 6222 1 22 . TYR . 6222 1 23 . CYS . 6222 1 24 . ASN . 6222 1 25 . ASP . 6222 1 26 . LEU . 6222 1 27 . CYS . 6222 1 28 . LYS . 6222 1 29 . GLY . 6222 1 30 . LEU . 6222 1 31 . LYS . 6222 1 32 . ALA . 6222 1 33 . ASP . 6222 1 34 . SER . 6222 1 35 . GLY . 6222 1 36 . TYR . 6222 1 37 . CYS . 6222 1 38 . TRP . 6222 1 39 . GLY . 6222 1 40 . TRP . 6222 1 41 . THR . 6222 1 42 . LEU . 6222 1 43 . SER . 6222 1 44 . CYS . 6222 1 45 . TYR . 6222 1 46 . CYS . 6222 1 47 . GLN . 6222 1 48 . GLY . 6222 1 49 . LEU . 6222 1 50 . PRO . 6222 1 51 . ASP . 6222 1 52 . ASN . 6222 1 53 . ALA . 6222 1 54 . ARG . 6222 1 55 . ILE . 6222 1 56 . LYS . 6222 1 57 . ARG . 6222 1 58 . SER . 6222 1 59 . GLY . 6222 1 60 . ARG . 6222 1 61 . CYS . 6222 1 62 . ARG . 6222 1 63 . ALA . 6222 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 6222 1 . ILE 2 2 6222 1 . ASP 3 3 6222 1 . GLY 4 4 6222 1 . TYR 5 5 6222 1 . PRO 6 6 6222 1 . VAL 7 7 6222 1 . ASP 8 8 6222 1 . TYR 9 9 6222 1 . TRP 10 10 6222 1 . ASN 11 11 6222 1 . CYS 12 12 6222 1 . LYS 13 13 6222 1 . ARG 14 14 6222 1 . ILE 15 15 6222 1 . CYS 16 16 6222 1 . TRP 17 17 6222 1 . TYR 18 18 6222 1 . ASN 19 19 6222 1 . ASN 20 20 6222 1 . LYS 21 21 6222 1 . TYR 22 22 6222 1 . CYS 23 23 6222 1 . ASN 24 24 6222 1 . ASP 25 25 6222 1 . LEU 26 26 6222 1 . CYS 27 27 6222 1 . LYS 28 28 6222 1 . GLY 29 29 6222 1 . LEU 30 30 6222 1 . LYS 31 31 6222 1 . ALA 32 32 6222 1 . ASP 33 33 6222 1 . SER 34 34 6222 1 . GLY 35 35 6222 1 . TYR 36 36 6222 1 . CYS 37 37 6222 1 . TRP 38 38 6222 1 . GLY 39 39 6222 1 . TRP 40 40 6222 1 . THR 41 41 6222 1 . LEU 42 42 6222 1 . SER 43 43 6222 1 . CYS 44 44 6222 1 . TYR 45 45 6222 1 . CYS 46 46 6222 1 . GLN 47 47 6222 1 . GLY 48 48 6222 1 . LEU 49 49 6222 1 . PRO 50 50 6222 1 . ASP 51 51 6222 1 . ASN 52 52 6222 1 . ALA 53 53 6222 1 . ARG 54 54 6222 1 . ILE 55 55 6222 1 . LYS 56 56 6222 1 . ARG 57 57 6222 1 . SER 58 58 6222 1 . GLY 59 59 6222 1 . ARG 60 60 6222 1 . CYS 61 61 6222 1 . ARG 62 62 6222 1 . ALA 63 63 6222 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 6222 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Kurtoxin . 170972 . . 'Parabuthus Parabuthus transvaalicus' 'South African fattail scorpion' . . Eukaryota Metazoa Parabuthus 'Parabuthus transvaalicus' . . . . . . . . . . . . . 6222 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 6222 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Kurtoxin . 'recombinant technology' . . . . . . . . . . . . . . . . 6222 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6222 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'scorpion toxin' '[U-15N; U-13C]' . . 1 $Kurtoxin . . 1 . . mM . . . . 6222 1 2 CD3CN . . . . . . . 25 . . % . . . . 6222 1 3 D2O . . . . . . . 10 . . % . . . . 6222 1 4 H2O . . . . . . . 65 . . % . . . . 6222 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_1 _Sample_condition_list.Entry_ID 6222 _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' 0 . M 6222 1 pH 4.0 0.2 pH 6222 1 pressure 1 . atm 6222 1 temperature 288 1 K 6222 1 stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 6222 _Software.ID 1 _Software.Type . _Software.Name AZARA _Software.Version 2.5 _Software.DOI . _Software.Details 'Boucher, W.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6222 1 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 6222 _Software.ID 2 _Software.Type . _Software.Name ANSIG _Software.Version 3.3 _Software.DOI . _Software.Details 'Kraulis, P. J.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6222 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 6222 _Software.ID 3 _Software.Type . _Software.Name X-PLOR _Software.Version 3.851 _Software.DOI . _Software.Details 'Brunger, A. T.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6222 3 'structure solution' 6222 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6222 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6222 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 600 . . . 6222 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 6222 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6222 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6222 1 3 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6222 1 4 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6222 1 5 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6222 1 6 E-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6222 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6222 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 6222 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6222 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' 1 $sample_1 . 6222 1 2 '2D TOCSY' 1 $sample_1 . 6222 1 3 DQF-COSY 1 $sample_1 . 6222 1 4 '3D 15N-separated NOESY' 1 $sample_1 . 6222 1 5 HNHA 1 $sample_1 . 6222 1 6 E-COSY 1 $sample_1 . 6222 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS H H 1 8.52 0.02 . 1 . . . . . . . . . 6222 1 2 . 1 1 1 1 LYS HA H 1 4.21 0.02 . 1 . . . . . . . . . 6222 1 3 . 1 1 1 1 LYS HB2 H 1 1.80 0.02 . 1 . . . . . . . . . 6222 1 4 . 1 1 1 1 LYS HB3 H 1 1.80 0.02 . 1 . . . . . . . . . 6222 1 5 . 1 1 1 1 LYS HG3 H 1 1.11 0.02 . 2 . . . . . . . . . 6222 1 6 . 1 1 1 1 LYS HG2 H 1 0.85 0.02 . 2 . . . . . . . . . 6222 1 7 . 1 1 1 1 LYS HD3 H 1 1.60 0.02 . 2 . . . . . . . . . 6222 1 8 . 1 1 1 1 LYS HD2 H 1 1.44 0.02 . 2 . . . . . . . . . 6222 1 9 . 1 1 1 1 LYS HE2 H 1 3.04 0.02 . 1 . . . . . . . . . 6222 1 10 . 1 1 1 1 LYS HE3 H 1 3.04 0.02 . 1 . . . . . . . . . 6222 1 11 . 1 1 1 1 LYS HZ1 H 1 7.73 0.02 . 1 . . . . . . . . . 6222 1 12 . 1 1 1 1 LYS HZ2 H 1 7.73 0.02 . 1 . . . . . . . . . 6222 1 13 . 1 1 1 1 LYS HZ3 H 1 7.73 0.02 . 1 . . . . . . . . . 6222 1 14 . 1 1 2 2 ILE H H 1 9.01 0.02 . 1 . . . . . . . . . 6222 1 15 . 1 1 2 2 ILE HA H 1 4.65 0.02 . 1 . . . . . . . . . 6222 1 16 . 1 1 2 2 ILE HB H 1 1.78 0.02 . 1 . . . . . . . . . 6222 1 17 . 1 1 2 2 ILE HG12 H 1 0.84 0.02 . 1 . . . . . . . . . 6222 1 18 . 1 1 2 2 ILE HG13 H 1 0.84 0.02 . 1 . . . . . . . . . 6222 1 19 . 1 1 2 2 ILE HD11 H 1 0.69 0.02 . 1 . . . . . . . . . 6222 1 20 . 1 1 2 2 ILE HD12 H 1 0.69 0.02 . 1 . . . . . . . . . 6222 1 21 . 1 1 2 2 ILE HD13 H 1 0.69 0.02 . 1 . . . . . . . . . 6222 1 22 . 1 1 3 3 ASP H H 1 7.98 0.02 . 1 . . . . . . . . . 6222 1 23 . 1 1 3 3 ASP HA H 1 5.21 0.02 . 1 . . . . . . . . . 6222 1 24 . 1 1 3 3 ASP HB3 H 1 2.75 0.02 . 2 . . . . . . . . . 6222 1 25 . 1 1 3 3 ASP HB2 H 1 2.51 0.02 . 2 . . . . . . . . . 6222 1 26 . 1 1 4 4 GLY H H 1 7.74 0.02 . 1 . . . . . . . . . 6222 1 27 . 1 1 4 4 GLY HA3 H 1 3.91 0.02 . 2 . . . . . . . . . 6222 1 28 . 1 1 4 4 GLY HA2 H 1 3.51 0.02 . 2 . . . . . . . . . 6222 1 29 . 1 1 5 5 TYR H H 1 8.83 0.02 . 1 . . . . . . . . . 6222 1 30 . 1 1 5 5 TYR HA H 1 5.19 0.02 . 1 . . . . . . . . . 6222 1 31 . 1 1 5 5 TYR HB3 H 1 3.06 0.02 . 2 . . . . . . . . . 6222 1 32 . 1 1 5 5 TYR HB2 H 1 2.91 0.02 . 2 . . . . . . . . . 6222 1 33 . 1 1 5 5 TYR HD1 H 1 7.5 0.02 . 1 . . . . . . . . . 6222 1 34 . 1 1 5 5 TYR HD2 H 1 7.5 0.02 . 1 . . . . . . . . . 6222 1 35 . 1 1 5 5 TYR HE1 H 1 6.75 0.02 . 1 . . . . . . . . . 6222 1 36 . 1 1 5 5 TYR HE2 H 1 6.75 0.02 . 1 . . . . . . . . . 6222 1 37 . 1 1 6 6 PRO HA H 1 4.75 0.02 . 1 . . . . . . . . . 6222 1 38 . 1 1 6 6 PRO HB2 H 1 1.72 0.02 . 1 . . . . . . . . . 6222 1 39 . 1 1 6 6 PRO HB3 H 1 1.72 0.02 . 1 . . . . . . . . . 6222 1 40 . 1 1 6 6 PRO HG3 H 1 2.14 0.02 . 2 . . . . . . . . . 6222 1 41 . 1 1 6 6 PRO HG2 H 1 2.08 0.02 . 2 . . . . . . . . . 6222 1 42 . 1 1 6 6 PRO HD2 H 1 3.55 0.02 . 1 . . . . . . . . . 6222 1 43 . 1 1 6 6 PRO HD3 H 1 3.55 0.02 . 1 . . . . . . . . . 6222 1 44 . 1 1 7 7 VAL H H 1 7.22 0.02 . 1 . . . . . . . . . 6222 1 45 . 1 1 7 7 VAL HA H 1 5.1 0.02 . 1 . . . . . . . . . 6222 1 46 . 1 1 7 7 VAL HB H 1 1.87 0.02 . 1 . . . . . . . . . 6222 1 47 . 1 1 7 7 VAL HG21 H 1 0.59 0.02 . 2 . . . . . . . . . 6222 1 48 . 1 1 7 7 VAL HG22 H 1 0.59 0.02 . 2 . . . . . . . . . 6222 1 49 . 1 1 7 7 VAL HG23 H 1 0.59 0.02 . 2 . . . . . . . . . 6222 1 50 . 1 1 7 7 VAL HG11 H 1 0.55 0.02 . 2 . . . . . . . . . 6222 1 51 . 1 1 7 7 VAL HG12 H 1 0.55 0.02 . 2 . . . . . . . . . 6222 1 52 . 1 1 7 7 VAL HG13 H 1 0.55 0.02 . 2 . . . . . . . . . 6222 1 53 . 1 1 8 8 ASP H H 1 8.2 0.02 . 1 . . . . . . . . . 6222 1 54 . 1 1 8 8 ASP HA H 1 4.53 0.02 . 1 . . . . . . . . . 6222 1 55 . 1 1 8 8 ASP HB3 H 1 3.41 0.02 . 2 . . . . . . . . . 6222 1 56 . 1 1 8 8 ASP HB2 H 1 2.57 0.02 . 2 . . . . . . . . . 6222 1 57 . 1 1 9 9 TYR H H 1 7.77 0.02 . 1 . . . . . . . . . 6222 1 58 . 1 1 9 9 TYR HA H 1 3.82 0.02 . 1 . . . . . . . . . 6222 1 59 . 1 1 9 9 TYR HB3 H 1 2.57 0.02 . 2 . . . . . . . . . 6222 1 60 . 1 1 9 9 TYR HB2 H 1 2.37 0.02 . 2 . . . . . . . . . 6222 1 61 . 1 1 9 9 TYR HD1 H 1 6.21 0.02 . 1 . . . . . . . . . 6222 1 62 . 1 1 9 9 TYR HD2 H 1 6.21 0.02 . 1 . . . . . . . . . 6222 1 63 . 1 1 9 9 TYR HE1 H 1 6.52 0.02 . 1 . . . . . . . . . 6222 1 64 . 1 1 9 9 TYR HE2 H 1 6.52 0.02 . 1 . . . . . . . . . 6222 1 65 . 1 1 10 10 TRP H H 1 7.96 0.02 . 1 . . . . . . . . . 6222 1 66 . 1 1 10 10 TRP HA H 1 4.47 0.02 . 1 . . . . . . . . . 6222 1 67 . 1 1 10 10 TRP HB3 H 1 3.48 0.02 . 2 . . . . . . . . . 6222 1 68 . 1 1 10 10 TRP HB2 H 1 3.28 0.02 . 2 . . . . . . . . . 6222 1 69 . 1 1 10 10 TRP HD1 H 1 7.19 0.02 . 1 . . . . . . . . . 6222 1 70 . 1 1 10 10 TRP HE1 H 1 10.16 0.02 . 1 . . . . . . . . . 6222 1 71 . 1 1 10 10 TRP HE3 H 1 7.56 0.02 . 1 . . . . . . . . . 6222 1 72 . 1 1 10 10 TRP HZ2 H 1 7.48 0.02 . 1 . . . . . . . . . 6222 1 73 . 1 1 10 10 TRP HZ3 H 1 7.2 0.02 . 1 . . . . . . . . . 6222 1 74 . 1 1 10 10 TRP HH2 H 1 7.24 0.02 . 1 . . . . . . . . . 6222 1 75 . 1 1 11 11 ASN H H 1 8.19 0.02 . 1 . . . . . . . . . 6222 1 76 . 1 1 11 11 ASN HA H 1 4.11 0.02 . 1 . . . . . . . . . 6222 1 77 . 1 1 11 11 ASN HB2 H 1 3.81 0.02 . 1 . . . . . . . . . 6222 1 78 . 1 1 11 11 ASN HB3 H 1 2.49 0.02 . 1 . . . . . . . . . 6222 1 79 . 1 1 11 11 ASN HD21 H 1 6.72 0.02 . 2 . . . . . . . . . 6222 1 80 . 1 1 11 11 ASN HD22 H 1 7.15 0.02 . 2 . . . . . . . . . 6222 1 81 . 1 1 12 12 CYS H H 1 8.42 0.02 . 1 . . . . . . . . . 6222 1 82 . 1 1 12 12 CYS HA H 1 4.2 0.02 . 1 . . . . . . . . . 6222 1 83 . 1 1 12 12 CYS HB3 H 1 2.74 0.02 . 2 . . . . . . . . . 6222 1 84 . 1 1 12 12 CYS HB2 H 1 2.56 0.02 . 2 . . . . . . . . . 6222 1 85 . 1 1 13 13 LYS H H 1 8.16 0.02 . 1 . . . . . . . . . 6222 1 86 . 1 1 13 13 LYS HA H 1 3.82 0.02 . 1 . . . . . . . . . 6222 1 87 . 1 1 13 13 LYS HB3 H 1 1.54 0.02 . 2 . . . . . . . . . 6222 1 88 . 1 1 13 13 LYS HB2 H 1 1.22 0.02 . 2 . . . . . . . . . 6222 1 89 . 1 1 13 13 LYS HG2 H 1 1.42 0.02 . 1 . . . . . . . . . 6222 1 90 . 1 1 13 13 LYS HG3 H 1 1.42 0.02 . 1 . . . . . . . . . 6222 1 91 . 1 1 13 13 LYS HD3 H 1 0.74 0.02 . 2 . . . . . . . . . 6222 1 92 . 1 1 13 13 LYS HD2 H 1 0.64 0.02 . 2 . . . . . . . . . 6222 1 93 . 1 1 13 13 LYS HE2 H 1 2.78 0.02 . 1 . . . . . . . . . 6222 1 94 . 1 1 13 13 LYS HE3 H 1 2.78 0.02 . 1 . . . . . . . . . 6222 1 95 . 1 1 14 14 ARG H H 1 8.21 0.02 . 1 . . . . . . . . . 6222 1 96 . 1 1 14 14 ARG HA H 1 4.32 0.02 . 1 . . . . . . . . . 6222 1 97 . 1 1 14 14 ARG HB2 H 1 1.84 0.02 . 1 . . . . . . . . . 6222 1 98 . 1 1 14 14 ARG HB3 H 1 1.84 0.02 . 1 . . . . . . . . . 6222 1 99 . 1 1 14 14 ARG HG2 H 1 1.59 0.02 . 2 . . . . . . . . . 6222 1 100 . 1 1 14 14 ARG HG3 H 1 1.73 0.02 . 2 . . . . . . . . . 6222 1 101 . 1 1 14 14 ARG HD2 H 1 3.16 0.02 . 1 . . . . . . . . . 6222 1 102 . 1 1 14 14 ARG HD3 H 1 3.16 0.02 . 1 . . . . . . . . . 6222 1 103 . 1 1 14 14 ARG HE H 1 7.25 0.02 . 1 . . . . . . . . . 6222 1 104 . 1 1 15 15 ILE H H 1 7.96 0.02 . 1 . . . . . . . . . 6222 1 105 . 1 1 15 15 ILE HA H 1 4.12 0.02 . 1 . . . . . . . . . 6222 1 106 . 1 1 15 15 ILE HB H 1 1.53 0.02 . 1 . . . . . . . . . 6222 1 107 . 1 1 15 15 ILE HG21 H 1 1.74 0.02 . 1 . . . . . . . . . 6222 1 108 . 1 1 15 15 ILE HG22 H 1 1.74 0.02 . 1 . . . . . . . . . 6222 1 109 . 1 1 15 15 ILE HG23 H 1 1.74 0.02 . 1 . . . . . . . . . 6222 1 110 . 1 1 15 15 ILE HG12 H 1 1.53 0.02 . 1 . . . . . . . . . 6222 1 111 . 1 1 15 15 ILE HG13 H 1 1.53 0.02 . 1 . . . . . . . . . 6222 1 112 . 1 1 15 15 ILE HD11 H 1 1.31 0.02 . 1 . . . . . . . . . 6222 1 113 . 1 1 15 15 ILE HD12 H 1 1.31 0.02 . 1 . . . . . . . . . 6222 1 114 . 1 1 15 15 ILE HD13 H 1 1.31 0.02 . 1 . . . . . . . . . 6222 1 115 . 1 1 16 16 CYS H H 1 8.4 0.02 . 1 . . . . . . . . . 6222 1 116 . 1 1 16 16 CYS HA H 1 4.96 0.02 . 1 . . . . . . . . . 6222 1 117 . 1 1 16 16 CYS HB2 H 1 3.9 0.02 . 1 . . . . . . . . . 6222 1 118 . 1 1 16 16 CYS HB3 H 1 3.27 0.02 . 1 . . . . . . . . . 6222 1 119 . 1 1 17 17 TRP H H 1 8.57 0.02 . 1 . . . . . . . . . 6222 1 120 . 1 1 17 17 TRP HA H 1 4.48 0.02 . 1 . . . . . . . . . 6222 1 121 . 1 1 17 17 TRP HB3 H 1 1.81 0.02 . 1 . . . . . . . . . 6222 1 122 . 1 1 17 17 TRP HB2 H 1 1.81 0.02 . 1 . . . . . . . . . 6222 1 123 . 1 1 17 17 TRP HD1 H 1 7.07 0.02 . 1 . . . . . . . . . 6222 1 124 . 1 1 17 17 TRP HE1 H 1 10.01 0.02 . 1 . . . . . . . . . 6222 1 125 . 1 1 17 17 TRP HE3 H 1 6.79 0.02 . 1 . . . . . . . . . 6222 1 126 . 1 1 17 17 TRP HZ2 H 1 7.43 0.02 . 1 . . . . . . . . . 6222 1 127 . 1 1 17 17 TRP HZ3 H 1 7.06 0.02 . 1 . . . . . . . . . 6222 1 128 . 1 1 17 17 TRP HH2 H 1 7.17 0.02 . 1 . . . . . . . . . 6222 1 129 . 1 1 18 18 TYR H H 1 6.73 0.02 . 1 . . . . . . . . . 6222 1 130 . 1 1 18 18 TYR HA H 1 3.88 0.02 . 1 . . . . . . . . . 6222 1 131 . 1 1 18 18 TYR HB3 H 1 3.09 0.02 . 2 . . . . . . . . . 6222 1 132 . 1 1 18 18 TYR HB2 H 1 2.85 0.02 . 2 . . . . . . . . . 6222 1 133 . 1 1 18 18 TYR HD1 H 1 6.48 0.02 . 1 . . . . . . . . . 6222 1 134 . 1 1 18 18 TYR HD2 H 1 6.48 0.02 . 1 . . . . . . . . . 6222 1 135 . 1 1 18 18 TYR HE1 H 1 6.33 0.02 . 1 . . . . . . . . . 6222 1 136 . 1 1 18 18 TYR HE2 H 1 6.33 0.02 . 1 . . . . . . . . . 6222 1 137 . 1 1 19 19 ASN H H 1 6.52 0.02 . 1 . . . . . . . . . 6222 1 138 . 1 1 19 19 ASN HA H 1 4.99 0.02 . 1 . . . . . . . . . 6222 1 139 . 1 1 19 19 ASN HB3 H 1 3.18 0.02 . 1 . . . . . . . . . 6222 1 140 . 1 1 19 19 ASN HB2 H 1 2.8 0.02 . 1 . . . . . . . . . 6222 1 141 . 1 1 20 20 ASN H H 1 8.8 0.02 . 1 . . . . . . . . . 6222 1 142 . 1 1 20 20 ASN HA H 1 4.45 0.02 . 1 . . . . . . . . . 6222 1 143 . 1 1 20 20 ASN HB3 H 1 3.13 0.02 . 2 . . . . . . . . . 6222 1 144 . 1 1 20 20 ASN HB2 H 1 2.9 0.02 . 2 . . . . . . . . . 6222 1 145 . 1 1 21 21 LYS H H 1 8.5 0.02 . 1 . . . . . . . . . 6222 1 146 . 1 1 21 21 LYS HA H 1 4.07 0.02 . 1 . . . . . . . . . 6222 1 147 . 1 1 21 21 LYS HB2 H 1 1.99 0.02 . 1 . . . . . . . . . 6222 1 148 . 1 1 21 21 LYS HB3 H 1 1.99 0.02 . 1 . . . . . . . . . 6222 1 149 . 1 1 21 21 LYS HG2 H 1 1.71 0.02 . 2 . . . . . . . . . 6222 1 150 . 1 1 21 21 LYS HG3 H 1 1.76 0.02 . 2 . . . . . . . . . 6222 1 151 . 1 1 21 21 LYS HD3 H 1 1.54 0.02 . 2 . . . . . . . . . 6222 1 152 . 1 1 21 21 LYS HD2 H 1 1.46 0.02 . 2 . . . . . . . . . 6222 1 153 . 1 1 21 21 LYS HE2 H 1 2.67 0.02 . 1 . . . . . . . . . 6222 1 154 . 1 1 21 21 LYS HE3 H 1 2.67 0.02 . 1 . . . . . . . . . 6222 1 155 . 1 1 22 22 TYR H H 1 7.84 0.02 . 1 . . . . . . . . . 6222 1 156 . 1 1 22 22 TYR HA H 1 4.27 0.02 . 1 . . . . . . . . . 6222 1 157 . 1 1 22 22 TYR HB3 H 1 2.92 0.02 . 2 . . . . . . . . . 6222 1 158 . 1 1 22 22 TYR HB2 H 1 2.82 0.02 . 2 . . . . . . . . . 6222 1 159 . 1 1 23 23 CYS H H 1 7.07 0.02 . 1 . . . . . . . . . 6222 1 160 . 1 1 23 23 CYS HA H 1 4.22 0.02 . 1 . . . . . . . . . 6222 1 161 . 1 1 23 23 CYS HB3 H 1 3.37 0.02 . 2 . . . . . . . . . 6222 1 162 . 1 1 23 23 CYS HB2 H 1 3.19 0.02 . 2 . . . . . . . . . 6222 1 163 . 1 1 24 24 ASN H H 1 9.07 0.02 . 1 . . . . . . . . . 6222 1 164 . 1 1 24 24 ASN HA H 1 3.98 0.02 . 1 . . . . . . . . . 6222 1 165 . 1 1 24 24 ASN HB3 H 1 2.95 0.02 . 2 . . . . . . . . . 6222 1 166 . 1 1 24 24 ASN HB2 H 1 2.88 0.02 . 2 . . . . . . . . . 6222 1 167 . 1 1 24 24 ASN HD21 H 1 6.73 0.02 . 1 . . . . . . . . . 6222 1 168 . 1 1 24 24 ASN HD22 H 1 6.73 0.02 . 1 . . . . . . . . . 6222 1 169 . 1 1 25 25 ASP H H 1 8.42 0.02 . 1 . . . . . . . . . 6222 1 170 . 1 1 25 25 ASP HA H 1 4.61 0.02 . 1 . . . . . . . . . 6222 1 171 . 1 1 25 25 ASP HB2 H 1 2.73 0.02 . 1 . . . . . . . . . 6222 1 172 . 1 1 25 25 ASP HB3 H 1 2.73 0.02 . 1 . . . . . . . . . 6222 1 173 . 1 1 26 26 LEU H H 1 7.79 0.02 . 1 . . . . . . . . . 6222 1 174 . 1 1 26 26 LEU HA H 1 4.76 0.02 . 1 . . . . . . . . . 6222 1 175 . 1 1 26 26 LEU HB2 H 1 1.72 0.02 . 1 . . . . . . . . . 6222 1 176 . 1 1 26 26 LEU HB3 H 1 1.72 0.02 . 1 . . . . . . . . . 6222 1 177 . 1 1 26 26 LEU HG H 1 1.58 0.02 . 1 . . . . . . . . . 6222 1 178 . 1 1 26 26 LEU HD21 H 1 1.05 0.02 . 2 . . . . . . . . . 6222 1 179 . 1 1 26 26 LEU HD22 H 1 1.05 0.02 . 2 . . . . . . . . . 6222 1 180 . 1 1 26 26 LEU HD23 H 1 1.05 0.02 . 2 . . . . . . . . . 6222 1 181 . 1 1 26 26 LEU HD11 H 1 0.76 0.02 . 2 . . . . . . . . . 6222 1 182 . 1 1 26 26 LEU HD12 H 1 0.76 0.02 . 2 . . . . . . . . . 6222 1 183 . 1 1 26 26 LEU HD13 H 1 0.76 0.02 . 2 . . . . . . . . . 6222 1 184 . 1 1 27 27 CYS H H 1 8.72 0.02 . 1 . . . . . . . . . 6222 1 185 . 1 1 27 27 CYS HA H 1 4.03 0.02 . 1 . . . . . . . . . 6222 1 186 . 1 1 27 27 CYS HB3 H 1 2.69 0.02 . 1 . . . . . . . . . 6222 1 187 . 1 1 27 27 CYS HB2 H 1 2.51 0.02 . 1 . . . . . . . . . 6222 1 188 . 1 1 28 28 LYS H H 1 8.67 0.02 . 1 . . . . . . . . . 6222 1 189 . 1 1 28 28 LYS HA H 1 4.22 0.02 . 1 . . . . . . . . . 6222 1 190 . 1 1 28 28 LYS HB2 H 1 1.78 0.02 . 1 . . . . . . . . . 6222 1 191 . 1 1 28 28 LYS HB3 H 1 1.78 0.02 . 1 . . . . . . . . . 6222 1 192 . 1 1 28 28 LYS HG2 H 1 1.33 0.02 . 1 . . . . . . . . . 6222 1 193 . 1 1 28 28 LYS HG3 H 1 1.33 0.02 . 1 . . . . . . . . . 6222 1 194 . 1 1 28 28 LYS HD2 H 1 1.51 0.02 . 1 . . . . . . . . . 6222 1 195 . 1 1 28 28 LYS HD3 H 1 1.51 0.02 . 1 . . . . . . . . . 6222 1 196 . 1 1 28 28 LYS HE2 H 1 2.97 0.02 . 1 . . . . . . . . . 6222 1 197 . 1 1 28 28 LYS HE3 H 1 2.97 0.02 . 1 . . . . . . . . . 6222 1 198 . 1 1 28 28 LYS HZ1 H 1 7.5 0.02 . 1 . . . . . . . . . 6222 1 199 . 1 1 28 28 LYS HZ2 H 1 7.5 0.02 . 1 . . . . . . . . . 6222 1 200 . 1 1 28 28 LYS HZ3 H 1 7.5 0.02 . 1 . . . . . . . . . 6222 1 201 . 1 1 29 29 GLY H H 1 8.08 0.02 . 1 . . . . . . . . . 6222 1 202 . 1 1 29 29 GLY HA2 H 1 3.91 0.02 . 1 . . . . . . . . . 6222 1 203 . 1 1 29 29 GLY HA3 H 1 3.91 0.02 . 1 . . . . . . . . . 6222 1 204 . 1 1 30 30 LEU H H 1 7.23 0.02 . 1 . . . . . . . . . 6222 1 205 . 1 1 30 30 LEU HA H 1 4.32 0.02 . 1 . . . . . . . . . 6222 1 206 . 1 1 30 30 LEU HB2 H 1 1.88 0.02 . 1 . . . . . . . . . 6222 1 207 . 1 1 30 30 LEU HB3 H 1 1.88 0.02 . 1 . . . . . . . . . 6222 1 208 . 1 1 30 30 LEU HG H 1 1.75 0.02 . 1 . . . . . . . . . 6222 1 209 . 1 1 30 30 LEU HD11 H 1 0.8 0.02 . 2 . . . . . . . . . 6222 1 210 . 1 1 30 30 LEU HD12 H 1 0.8 0.02 . 2 . . . . . . . . . 6222 1 211 . 1 1 30 30 LEU HD13 H 1 0.8 0.02 . 2 . . . . . . . . . 6222 1 212 . 1 1 30 30 LEU HD21 H 1 1.56 0.02 . 2 . . . . . . . . . 6222 1 213 . 1 1 30 30 LEU HD22 H 1 1.56 0.02 . 2 . . . . . . . . . 6222 1 214 . 1 1 30 30 LEU HD23 H 1 1.56 0.02 . 2 . . . . . . . . . 6222 1 215 . 1 1 31 31 LYS H H 1 7.69 0.02 . 1 . . . . . . . . . 6222 1 216 . 1 1 31 31 LYS HA H 1 3.84 0.02 . 1 . . . . . . . . . 6222 1 217 . 1 1 31 31 LYS HB2 H 1 2.03 0.02 . 1 . . . . . . . . . 6222 1 218 . 1 1 31 31 LYS HB3 H 1 2.26 0.02 . 1 . . . . . . . . . 6222 1 219 . 1 1 31 31 LYS HG3 H 1 1.39 0.02 . 2 . . . . . . . . . 6222 1 220 . 1 1 31 31 LYS HG2 H 1 1.28 0.02 . 2 . . . . . . . . . 6222 1 221 . 1 1 31 31 LYS HD3 H 1 1.66 0.02 . 2 . . . . . . . . . 6222 1 222 . 1 1 31 31 LYS HD2 H 1 1.6 0.02 . 2 . . . . . . . . . 6222 1 223 . 1 1 31 31 LYS HE2 H 1 2.99 0.02 . 1 . . . . . . . . . 6222 1 224 . 1 1 31 31 LYS HE3 H 1 2.99 0.02 . 1 . . . . . . . . . 6222 1 225 . 1 1 31 31 LYS HZ1 H 1 7.5 0.02 . 1 . . . . . . . . . 6222 1 226 . 1 1 31 31 LYS HZ2 H 1 7.5 0.02 . 1 . . . . . . . . . 6222 1 227 . 1 1 31 31 LYS HZ3 H 1 7.5 0.02 . 1 . . . . . . . . . 6222 1 228 . 1 1 32 32 ALA H H 1 7.99 0.02 . 1 . . . . . . . . . 6222 1 229 . 1 1 32 32 ALA HA H 1 4.7 0.02 . 1 . . . . . . . . . 6222 1 230 . 1 1 32 32 ALA HB1 H 1 1.13 0.02 . 1 . . . . . . . . . 6222 1 231 . 1 1 32 32 ALA HB2 H 1 1.13 0.02 . 1 . . . . . . . . . 6222 1 232 . 1 1 32 32 ALA HB3 H 1 1.13 0.02 . 1 . . . . . . . . . 6222 1 233 . 1 1 33 33 ASP H H 1 8.31 0.02 . 1 . . . . . . . . . 6222 1 234 . 1 1 33 33 ASP HA H 1 4.65 0.02 . 1 . . . . . . . . . 6222 1 235 . 1 1 33 33 ASP HB3 H 1 3.23 0.02 . 2 . . . . . . . . . 6222 1 236 . 1 1 33 33 ASP HB2 H 1 2.99 0.02 . 2 . . . . . . . . . 6222 1 237 . 1 1 34 34 SER H H 1 7.96 0.02 . 1 . . . . . . . . . 6222 1 238 . 1 1 34 34 SER HA H 1 4.63 0.02 . 1 . . . . . . . . . 6222 1 239 . 1 1 34 34 SER HB3 H 1 4.03 0.02 . 2 . . . . . . . . . 6222 1 240 . 1 1 34 34 SER HB2 H 1 3.97 0.02 . 2 . . . . . . . . . 6222 1 241 . 1 1 35 35 GLY H H 1 8.72 0.02 . 1 . . . . . . . . . 6222 1 242 . 1 1 35 35 GLY HA2 H 1 4.57 0.02 . 1 . . . . . . . . . 6222 1 243 . 1 1 36 36 TYR H H 1 8.63 0.02 . 1 . . . . . . . . . 6222 1 244 . 1 1 36 36 TYR HA H 1 4.87 0.02 . 1 . . . . . . . . . 6222 1 245 . 1 1 36 36 TYR HB3 H 1 3.17 0.02 . 2 . . . . . . . . . 6222 1 246 . 1 1 36 36 TYR HB2 H 1 3.02 0.02 . 2 . . . . . . . . . 6222 1 247 . 1 1 36 36 TYR HD1 H 1 6.94 0.02 . 1 . . . . . . . . . 6222 1 248 . 1 1 36 36 TYR HD2 H 1 6.94 0.02 . 1 . . . . . . . . . 6222 1 249 . 1 1 36 36 TYR HE1 H 1 6.62 0.02 . 1 . . . . . . . . . 6222 1 250 . 1 1 36 36 TYR HE2 H 1 6.62 0.02 . 1 . . . . . . . . . 6222 1 251 . 1 1 37 37 CYS H H 1 9.69 0.02 . 1 . . . . . . . . . 6222 1 252 . 1 1 37 37 CYS HA H 1 5.2 0.02 . 1 . . . . . . . . . 6222 1 253 . 1 1 37 37 CYS HB3 H 1 3.01 0.02 . 2 . . . . . . . . . 6222 1 254 . 1 1 37 37 CYS HB2 H 1 2.88 0.02 . 2 . . . . . . . . . 6222 1 255 . 1 1 38 38 TRP H H 1 9.13 0.02 . 1 . . . . . . . . . 6222 1 256 . 1 1 38 38 TRP HA H 1 5.27 0.02 . 1 . . . . . . . . . 6222 1 257 . 1 1 38 38 TRP HB3 H 1 4.01 0.02 . 2 . . . . . . . . . 6222 1 258 . 1 1 38 38 TRP HB2 H 1 3.02 0.02 . 2 . . . . . . . . . 6222 1 259 . 1 1 38 38 TRP HD1 H 1 6.28 0.02 . 1 . . . . . . . . . 6222 1 260 . 1 1 38 38 TRP HE1 H 1 9.99 0.02 . 1 . . . . . . . . . 6222 1 261 . 1 1 38 38 TRP HE3 H 1 7.77 0.02 . 1 . . . . . . . . . 6222 1 262 . 1 1 38 38 TRP HZ2 H 1 7.41 0.02 . 1 . . . . . . . . . 6222 1 263 . 1 1 38 38 TRP HZ3 H 1 7.1 0.02 . 1 . . . . . . . . . 6222 1 264 . 1 1 38 38 TRP HH2 H 1 7.16 0.02 . 1 . . . . . . . . . 6222 1 265 . 1 1 39 39 GLY H H 1 8.4 0.02 . 1 . . . . . . . . . 6222 1 266 . 1 1 39 39 GLY HA3 H 1 3.6 0.02 . 2 . . . . . . . . . 6222 1 267 . 1 1 39 39 GLY HA2 H 1 3.4 0.02 . 2 . . . . . . . . . 6222 1 268 . 1 1 40 40 TRP H H 1 6.27 0.02 . 1 . . . . . . . . . 6222 1 269 . 1 1 40 40 TRP HA H 1 4.23 0.02 . 1 . . . . . . . . . 6222 1 270 . 1 1 40 40 TRP HB3 H 1 3.24 0.02 . 1 . . . . . . . . . 6222 1 271 . 1 1 40 40 TRP HB2 H 1 2.59 0.02 . 1 . . . . . . . . . 6222 1 272 . 1 1 40 40 TRP HD1 H 1 7.84 0.02 . 1 . . . . . . . . . 6222 1 273 . 1 1 40 40 TRP HE1 H 1 10.43 0.02 . 1 . . . . . . . . . 6222 1 274 . 1 1 40 40 TRP HE3 H 1 7.35 0.02 . 1 . . . . . . . . . 6222 1 275 . 1 1 40 40 TRP HZ2 H 1 7.35 0.02 . 1 . . . . . . . . . 6222 1 276 . 1 1 40 40 TRP HZ3 H 1 7.00 0.02 . 1 . . . . . . . . . 6222 1 277 . 1 1 40 40 TRP HH2 H 1 7.16 0.02 . 1 . . . . . . . . . 6222 1 278 . 1 1 41 41 THR H H 1 7.12 0.02 . 1 . . . . . . . . . 6222 1 279 . 1 1 41 41 THR HA H 1 4.57 0.02 . 1 . . . . . . . . . 6222 1 280 . 1 1 41 41 THR HB H 1 4.48 0.02 . 1 . . . . . . . . . 6222 1 281 . 1 1 41 41 THR HG21 H 1 1.24 0.02 . 1 . . . . . . . . . 6222 1 282 . 1 1 41 41 THR HG22 H 1 1.24 0.02 . 1 . . . . . . . . . 6222 1 283 . 1 1 41 41 THR HG23 H 1 1.24 0.02 . 1 . . . . . . . . . 6222 1 284 . 1 1 42 42 LEU H H 1 7.97 0.02 . 1 . . . . . . . . . 6222 1 285 . 1 1 42 42 LEU HA H 1 3.97 0.02 . 1 . . . . . . . . . 6222 1 286 . 1 1 42 42 LEU HB3 H 1 1.82 0.02 . 2 . . . . . . . . . 6222 1 287 . 1 1 42 42 LEU HB2 H 1 1.71 0.02 . 2 . . . . . . . . . 6222 1 288 . 1 1 42 42 LEU HG H 1 1.45 0.02 . 1 . . . . . . . . . 6222 1 289 . 1 1 42 42 LEU HD21 H 1 0.76 0.02 . 2 . . . . . . . . . 6222 1 290 . 1 1 42 42 LEU HD22 H 1 0.76 0.02 . 2 . . . . . . . . . 6222 1 291 . 1 1 42 42 LEU HD23 H 1 0.76 0.02 . 2 . . . . . . . . . 6222 1 292 . 1 1 42 42 LEU HD11 H 1 0.48 0.02 . 2 . . . . . . . . . 6222 1 293 . 1 1 42 42 LEU HD12 H 1 0.48 0.02 . 2 . . . . . . . . . 6222 1 294 . 1 1 42 42 LEU HD13 H 1 0.48 0.02 . 2 . . . . . . . . . 6222 1 295 . 1 1 43 43 SER H H 1 7.53 0.02 . 1 . . . . . . . . . 6222 1 296 . 1 1 43 43 SER HA H 1 5.53 0.02 . 1 . . . . . . . . . 6222 1 297 . 1 1 43 43 SER HB3 H 1 3.84 0.02 . 2 . . . . . . . . . 6222 1 298 . 1 1 43 43 SER HB2 H 1 3.75 0.02 . 2 . . . . . . . . . 6222 1 299 . 1 1 44 44 CYS H H 1 8.92 0.02 . 1 . . . . . . . . . 6222 1 300 . 1 1 44 44 CYS HA H 1 5.37 0.02 . 1 . . . . . . . . . 6222 1 301 . 1 1 44 44 CYS HB3 H 1 2.75 0.02 . 1 . . . . . . . . . 6222 1 302 . 1 1 44 44 CYS HB2 H 1 2.48 0.02 . 1 . . . . . . . . . 6222 1 303 . 1 1 45 45 TYR H H 1 9.23 0.02 . 1 . . . . . . . . . 6222 1 304 . 1 1 45 45 TYR HA H 1 4.28 0.02 . 1 . . . . . . . . . 6222 1 305 . 1 1 45 45 TYR HB3 H 1 2.17 0.02 . 2 . . . . . . . . . 6222 1 306 . 1 1 45 45 TYR HB2 H 1 2.02 0.02 . 2 . . . . . . . . . 6222 1 307 . 1 1 45 45 TYR HD1 H 1 5.49 0.02 . 1 . . . . . . . . . 6222 1 308 . 1 1 45 45 TYR HD2 H 1 5.49 0.02 . 1 . . . . . . . . . 6222 1 309 . 1 1 45 45 TYR HE1 H 1 6.22 0.02 . 1 . . . . . . . . . 6222 1 310 . 1 1 45 45 TYR HE2 H 1 6.22 0.02 . 1 . . . . . . . . . 6222 1 311 . 1 1 46 46 CYS H H 1 8.11 0.02 . 1 . . . . . . . . . 6222 1 312 . 1 1 46 46 CYS HA H 1 5.36 0.02 . 1 . . . . . . . . . 6222 1 313 . 1 1 46 46 CYS HB2 H 1 2.86 0.02 . 1 . . . . . . . . . 6222 1 314 . 1 1 46 46 CYS HB3 H 1 2.26 0.02 . 1 . . . . . . . . . 6222 1 315 . 1 1 47 47 GLN H H 1 8.56 0.02 . 1 . . . . . . . . . 6222 1 316 . 1 1 47 47 GLN HA H 1 4.74 0.02 . 1 . . . . . . . . . 6222 1 317 . 1 1 47 47 GLN HB2 H 1 1.92 0.02 . 1 . . . . . . . . . 6222 1 318 . 1 1 47 47 GLN HB3 H 1 1.92 0.02 . 1 . . . . . . . . . 6222 1 319 . 1 1 47 47 GLN HG3 H 1 2.14 0.02 . 2 . . . . . . . . . 6222 1 320 . 1 1 47 47 GLN HG2 H 1 2.08 0.02 . 2 . . . . . . . . . 6222 1 321 . 1 1 48 48 GLY H H 1 8.77 0.02 . 1 . . . . . . . . . 6222 1 322 . 1 1 48 48 GLY HA3 H 1 4.05 0.02 . 2 . . . . . . . . . 6222 1 323 . 1 1 48 48 GLY HA2 H 1 3.54 0.02 . 2 . . . . . . . . . 6222 1 324 . 1 1 49 49 LEU H H 1 8.72 0.02 . 1 . . . . . . . . . 6222 1 325 . 1 1 49 49 LEU HA H 1 3.89 0.02 . 1 . . . . . . . . . 6222 1 326 . 1 1 49 49 LEU HB2 H 1 1.55 0.02 . 1 . . . . . . . . . 6222 1 327 . 1 1 49 49 LEU HB3 H 1 1.55 0.02 . 1 . . . . . . . . . 6222 1 328 . 1 1 49 49 LEU HG H 1 1.19 0.02 . 1 . . . . . . . . . 6222 1 329 . 1 1 49 49 LEU HD21 H 1 0.75 0.02 . 1 . . . . . . . . . 6222 1 330 . 1 1 49 49 LEU HD22 H 1 0.75 0.02 . 1 . . . . . . . . . 6222 1 331 . 1 1 49 49 LEU HD23 H 1 0.75 0.02 . 1 . . . . . . . . . 6222 1 332 . 1 1 49 49 LEU HD11 H 1 0.31 0.02 . 1 . . . . . . . . . 6222 1 333 . 1 1 49 49 LEU HD12 H 1 0.31 0.02 . 1 . . . . . . . . . 6222 1 334 . 1 1 49 49 LEU HD13 H 1 0.31 0.02 . 1 . . . . . . . . . 6222 1 335 . 1 1 50 50 PRO HA H 1 4.38 0.02 . 1 . . . . . . . . . 6222 1 336 . 1 1 50 50 PRO HB2 H 1 1.89 0.02 . 2 . . . . . . . . . 6222 1 337 . 1 1 50 50 PRO HB3 H 1 2.32 0.02 . 2 . . . . . . . . . 6222 1 338 . 1 1 50 50 PRO HG2 H 1 2.01 0.02 . 1 . . . . . . . . . 6222 1 339 . 1 1 50 50 PRO HG3 H 1 2.01 0.02 . 1 . . . . . . . . . 6222 1 340 . 1 1 50 50 PRO HD2 H 1 3.38 0.02 . 1 . . . . . . . . . 6222 1 341 . 1 1 50 50 PRO HD3 H 1 3.38 0.02 . 1 . . . . . . . . . 6222 1 342 . 1 1 51 51 ASP H H 1 8.23 0.02 . 1 . . . . . . . . . 6222 1 343 . 1 1 51 51 ASP HA H 1 4.18 0.02 . 1 . . . . . . . . . 6222 1 344 . 1 1 51 51 ASP HB3 H 1 2.57 0.02 . 1 . . . . . . . . . 6222 1 345 . 1 1 51 51 ASP HB2 H 1 2.42 0.02 . 1 . . . . . . . . . 6222 1 346 . 1 1 52 52 ASN H H 1 7.77 0.02 . 1 . . . . . . . . . 6222 1 347 . 1 1 52 52 ASN HA H 1 4.61 0.02 . 1 . . . . . . . . . 6222 1 348 . 1 1 52 52 ASN HB3 H 1 3.08 0.02 . 1 . . . . . . . . . 6222 1 349 . 1 1 52 52 ASN HB2 H 1 2.65 0.02 . 1 . . . . . . . . . 6222 1 350 . 1 1 52 52 ASN HD22 H 1 7.5 0.02 . 2 . . . . . . . . . 6222 1 351 . 1 1 52 52 ASN HD21 H 1 6.66 0.02 . 2 . . . . . . . . . 6222 1 352 . 1 1 53 53 ALA H H 1 7.68 0.02 . 1 . . . . . . . . . 6222 1 353 . 1 1 53 53 ALA HA H 1 4.04 0.02 . 1 . . . . . . . . . 6222 1 354 . 1 1 53 53 ALA HB1 H 1 1.31 0.02 . 1 . . . . . . . . . 6222 1 355 . 1 1 53 53 ALA HB2 H 1 1.31 0.02 . 1 . . . . . . . . . 6222 1 356 . 1 1 53 53 ALA HB3 H 1 1.31 0.02 . 1 . . . . . . . . . 6222 1 357 . 1 1 54 54 ARG H H 1 8.27 0.02 . 1 . . . . . . . . . 6222 1 358 . 1 1 54 54 ARG HA H 1 4.28 0.02 . 1 . . . . . . . . . 6222 1 359 . 1 1 54 54 ARG HB3 H 1 1.74 0.02 . 2 . . . . . . . . . 6222 1 360 . 1 1 54 54 ARG HB2 H 1 1.65 0.02 . 2 . . . . . . . . . 6222 1 361 . 1 1 54 54 ARG HG2 H 1 1.41 0.02 . 2 . . . . . . . . . 6222 1 362 . 1 1 54 54 ARG HG3 H 1 1.65 0.02 . 2 . . . . . . . . . 6222 1 363 . 1 1 54 54 ARG HD2 H 1 3.07 0.02 . 1 . . . . . . . . . 6222 1 364 . 1 1 54 54 ARG HD3 H 1 3.07 0.02 . 1 . . . . . . . . . 6222 1 365 . 1 1 54 54 ARG HE H 1 6.95 0.02 . 1 . . . . . . . . . 6222 1 366 . 1 1 55 55 ILE H H 1 7.6 0.02 . 1 . . . . . . . . . 6222 1 367 . 1 1 55 55 ILE HA H 1 5.12 0.02 . 1 . . . . . . . . . 6222 1 368 . 1 1 55 55 ILE HB H 1 1.74 0.02 . 1 . . . . . . . . . 6222 1 369 . 1 1 55 55 ILE HG21 H 1 0.76 0.02 . 1 . . . . . . . . . 6222 1 370 . 1 1 55 55 ILE HG22 H 1 0.76 0.02 . 1 . . . . . . . . . 6222 1 371 . 1 1 55 55 ILE HG23 H 1 0.76 0.02 . 1 . . . . . . . . . 6222 1 372 . 1 1 55 55 ILE HG12 H 1 1.11 0.02 . 1 . . . . . . . . . 6222 1 373 . 1 1 55 55 ILE HG13 H 1 1.11 0.02 . 1 . . . . . . . . . 6222 1 374 . 1 1 55 55 ILE HD11 H 1 0.3 0.02 . 1 . . . . . . . . . 6222 1 375 . 1 1 55 55 ILE HD12 H 1 0.3 0.02 . 1 . . . . . . . . . 6222 1 376 . 1 1 55 55 ILE HD13 H 1 0.3 0.02 . 1 . . . . . . . . . 6222 1 377 . 1 1 56 56 LYS H H 1 8.57 0.02 . 1 . . . . . . . . . 6222 1 378 . 1 1 56 56 LYS HA H 1 4.01 0.02 . 1 . . . . . . . . . 6222 1 379 . 1 1 56 56 LYS HB2 H 1 2.13 0.02 . 1 . . . . . . . . . 6222 1 380 . 1 1 56 56 LYS HB3 H 1 2.13 0.02 . 1 . . . . . . . . . 6222 1 381 . 1 1 56 56 LYS HG2 H 1 1.41 0.02 . 1 . . . . . . . . . 6222 1 382 . 1 1 56 56 LYS HG3 H 1 1.41 0.02 . 1 . . . . . . . . . 6222 1 383 . 1 1 56 56 LYS HD3 H 1 1.32 0.02 . 2 . . . . . . . . . 6222 1 384 . 1 1 56 56 LYS HD2 H 1 1.25 0.02 . 2 . . . . . . . . . 6222 1 385 . 1 1 56 56 LYS HE2 H 1 2.93 0.02 . 1 . . . . . . . . . 6222 1 386 . 1 1 56 56 LYS HE3 H 1 2.93 0.02 . 1 . . . . . . . . . 6222 1 387 . 1 1 56 56 LYS HZ1 H 1 7.51 0.02 . 1 . . . . . . . . . 6222 1 388 . 1 1 56 56 LYS HZ2 H 1 7.51 0.02 . 1 . . . . . . . . . 6222 1 389 . 1 1 56 56 LYS HZ3 H 1 7.51 0.02 . 1 . . . . . . . . . 6222 1 390 . 1 1 57 57 ARG H H 1 9.27 0.02 . 1 . . . . . . . . . 6222 1 391 . 1 1 57 57 ARG HA H 1 4.57 0.02 . 1 . . . . . . . . . 6222 1 392 . 1 1 57 57 ARG HB2 H 1 1.7 0.02 . 1 . . . . . . . . . 6222 1 393 . 1 1 57 57 ARG HB3 H 1 1.7 0.02 . 1 . . . . . . . . . 6222 1 394 . 1 1 57 57 ARG HG3 H 1 1.91 0.02 . 2 . . . . . . . . . 6222 1 395 . 1 1 57 57 ARG HG2 H 1 1.59 0.02 . 2 . . . . . . . . . 6222 1 396 . 1 1 57 57 ARG HD2 H 1 3.15 0.02 . 1 . . . . . . . . . 6222 1 397 . 1 1 57 57 ARG HD3 H 1 3.15 0.02 . 1 . . . . . . . . . 6222 1 398 . 1 1 57 57 ARG HE H 1 7.34 0.02 . 1 . . . . . . . . . 6222 1 399 . 1 1 58 58 SER H H 1 8.15 0.02 . 1 . . . . . . . . . 6222 1 400 . 1 1 58 58 SER HA H 1 4.48 0.02 . 1 . . . . . . . . . 6222 1 401 . 1 1 58 58 SER HB2 H 1 3.88 0.02 . 1 . . . . . . . . . 6222 1 402 . 1 1 58 58 SER HB3 H 1 3.88 0.02 . 1 . . . . . . . . . 6222 1 403 . 1 1 59 59 GLY H H 1 8.38 0.02 . 1 . . . . . . . . . 6222 1 404 . 1 1 59 59 GLY HA3 H 1 4.14 0.02 . 2 . . . . . . . . . 6222 1 405 . 1 1 59 59 GLY HA2 H 1 3.95 0.02 . 2 . . . . . . . . . 6222 1 406 . 1 1 60 60 ARG H H 1 8.42 0.02 . 1 . . . . . . . . . 6222 1 407 . 1 1 60 60 ARG HA H 1 4.45 0.02 . 1 . . . . . . . . . 6222 1 408 . 1 1 60 60 ARG HB2 H 1 1.74 0.02 . 2 . . . . . . . . . 6222 1 409 . 1 1 60 60 ARG HB3 H 1 1.81 0.02 . 2 . . . . . . . . . 6222 1 410 . 1 1 60 60 ARG HG2 H 1 1.64 0.02 . 1 . . . . . . . . . 6222 1 411 . 1 1 60 60 ARG HG3 H 1 1.64 0.02 . 1 . . . . . . . . . 6222 1 412 . 1 1 60 60 ARG HD2 H 1 3.18 0.02 . 1 . . . . . . . . . 6222 1 413 . 1 1 60 60 ARG HD3 H 1 3.18 0.02 . 1 . . . . . . . . . 6222 1 414 . 1 1 60 60 ARG HE H 1 7.21 0.02 . 1 . . . . . . . . . 6222 1 415 . 1 1 61 61 CYS H H 1 8.44 0.02 . 1 . . . . . . . . . 6222 1 416 . 1 1 61 61 CYS HA H 1 4.82 0.02 . 1 . . . . . . . . . 6222 1 417 . 1 1 61 61 CYS HB3 H 1 3.64 0.02 . 2 . . . . . . . . . 6222 1 418 . 1 1 61 61 CYS HB2 H 1 2.75 0.02 . 2 . . . . . . . . . 6222 1 419 . 1 1 62 62 ARG H H 1 9.07 0.02 . 1 . . . . . . . . . 6222 1 420 . 1 1 62 62 ARG HA H 1 4.42 0.02 . 1 . . . . . . . . . 6222 1 421 . 1 1 62 62 ARG HB2 H 1 2.15 0.02 . 1 . . . . . . . . . 6222 1 422 . 1 1 62 62 ARG HB3 H 1 1.97 0.02 . 1 . . . . . . . . . 6222 1 423 . 1 1 62 62 ARG HG3 H 1 1.86 0.02 . 2 . . . . . . . . . 6222 1 424 . 1 1 62 62 ARG HG2 H 1 1.53 0.02 . 2 . . . . . . . . . 6222 1 425 . 1 1 62 62 ARG HD2 H 1 3.18 0.02 . 1 . . . . . . . . . 6222 1 426 . 1 1 62 62 ARG HD3 H 1 3.18 0.02 . 1 . . . . . . . . . 6222 1 427 . 1 1 62 62 ARG HE H 1 7.28 0.02 . 1 . . . . . . . . . 6222 1 428 . 1 1 63 63 ALA H H 1 7.34 0.02 . 1 . . . . . . . . . 6222 1 429 . 1 1 63 63 ALA HA H 1 3.94 0.02 . 1 . . . . . . . . . 6222 1 430 . 1 1 63 63 ALA HB1 H 1 1.13 0.02 . 1 . . . . . . . . . 6222 1 431 . 1 1 63 63 ALA HB2 H 1 1.13 0.02 . 1 . . . . . . . . . 6222 1 432 . 1 1 63 63 ALA HB3 H 1 1.13 0.02 . 1 . . . . . . . . . 6222 1 stop_ save_