data_4459 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4459 _Entry.Title ; 1H Chemical Shift Assignments and Interproton 3JNHHA Coupling Constants of Oxidized Bacteriophage T4 Glutaredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-11-15 _Entry.Accession_date 1999-11-16 _Entry.Last_release_date 1999-11-16 _Entry.Original_release_date 1999-11-16 _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 Yunjun Wang . Y. . . 4459 2 David Wishart . S. . . 4459 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4459 coupling_constants 1 4459 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 640 4459 'coupling constants' 66 4459 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 . . 2000-01-14 . original author 'Original Release' 4459 1 . . 2004-03-18 . update BMRB 'Citation Updated' 4459 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4458 'Reduced Bacteriophage T4 Glutaredoxin' 4459 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4459 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15017142 _Citation.Full_citation . _Citation.Title ; Solution structures of reduced and oxidized bacteriophage T4 glutaredoxin. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 29 _Citation.Journal_issue 1 _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 85 _Citation.Page_last 90 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yunjun Wang . Y. . . 4459 1 2 Godwin Amegbey . . . . 4459 1 3 David Wishart . S. . . 4459 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID glutaredoxin 4459 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_T4_glutaredoxin _Assembly.Sf_category assembly _Assembly.Sf_framecode T4_glutaredoxin _Assembly.Entry_ID 4459 _Assembly.ID 1 _Assembly.Name 'T4 Glutaredoxin' _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 20098 _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 dimmer 4459 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 'T4 glutaredoxin' 1 $T4Grx . . . native . . . . . 4459 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 14 14 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 4459 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'T4 Glutaredoxin' system 4459 1 'T4 Grx' abbreviation 4459 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_T4Grx _Entity.Sf_category entity _Entity.Sf_framecode T4Grx _Entity.Entry_ID 4459 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'T4 glutaredoxin' _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 ; MFKVYGYDSNIHKCVYCDNA KRLLTVKKQPFEFINIMPEK GVFDDEKIAELLTKLGRDTQ IGLTMPQVFAPDGSHIGGFD QLREYFK ; _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 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 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 . no BMRB 4458 . 'T4 glutaredoxin' . . . . . 100.00 87 100.00 100.00 1.11e-44 . . . . 4459 1 . no PDB 1AAZ . 'The Structure Of Oxidized Bacteriophage T4 Glutaredoxin (Thioredoxin)' . . . . . 100.00 87 100.00 100.00 1.11e-44 . . . . 4459 1 . no PDB 1DE1 . 'Nmr Structures Of Oxidized Bacteriophage T4 Glutaredoxin' . . . . . 100.00 87 100.00 100.00 1.11e-44 . . . . 4459 1 . no PDB 1DE2 . 'Nmr Structures Of Reduced Bacteriophage T4 Glutaredoxin' . . . . . 100.00 87 100.00 100.00 1.11e-44 . . . . 4459 1 . no GenBank AAA32529 . thioredoxin . . . . . 100.00 87 100.00 100.00 1.11e-44 . . . . 4459 1 . no GenBank AAD42626 . 'NrdC thioredoxin [Enterobacteria phage T4]' . . . . . 100.00 87 100.00 100.00 1.11e-44 . . . . 4459 1 . no GenBank ABI94907 . 'thioredoxin [Bacteriophage RB32]' . . . . . 100.00 87 98.85 100.00 5.21e-44 . . . . 4459 1 . no REF NP_049698 . 'NrdC thioredoxin [Enterobacteria phage T4]' . . . . . 100.00 87 100.00 100.00 1.11e-44 . . . . 4459 1 . no REF YP_803025 . 'thioredoxin [Enterobacteria phage RB32]' . . . . . 100.00 87 98.85 100.00 5.21e-44 . . . . 4459 1 . no SWISS-PROT P00276 . 'Glutaredoxin (Thioredoxin)' . . . . . 100.00 87 100.00 100.00 1.11e-44 . . . . 4459 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'T4 Grx' abbreviation 4459 1 'T4 glutaredoxin' common 4459 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 . MET . 4459 1 2 . PHE . 4459 1 3 . LYS . 4459 1 4 . VAL . 4459 1 5 . TYR . 4459 1 6 . GLY . 4459 1 7 . TYR . 4459 1 8 . ASP . 4459 1 9 . SER . 4459 1 10 . ASN . 4459 1 11 . ILE . 4459 1 12 . HIS . 4459 1 13 . LYS . 4459 1 14 . CYS . 4459 1 15 . VAL . 4459 1 16 . TYR . 4459 1 17 . CYS . 4459 1 18 . ASP . 4459 1 19 . ASN . 4459 1 20 . ALA . 4459 1 21 . LYS . 4459 1 22 . ARG . 4459 1 23 . LEU . 4459 1 24 . LEU . 4459 1 25 . THR . 4459 1 26 . VAL . 4459 1 27 . LYS . 4459 1 28 . LYS . 4459 1 29 . GLN . 4459 1 30 . PRO . 4459 1 31 . PHE . 4459 1 32 . GLU . 4459 1 33 . PHE . 4459 1 34 . ILE . 4459 1 35 . ASN . 4459 1 36 . ILE . 4459 1 37 . MET . 4459 1 38 . PRO . 4459 1 39 . GLU . 4459 1 40 . LYS . 4459 1 41 . GLY . 4459 1 42 . VAL . 4459 1 43 . PHE . 4459 1 44 . ASP . 4459 1 45 . ASP . 4459 1 46 . GLU . 4459 1 47 . LYS . 4459 1 48 . ILE . 4459 1 49 . ALA . 4459 1 50 . GLU . 4459 1 51 . LEU . 4459 1 52 . LEU . 4459 1 53 . THR . 4459 1 54 . LYS . 4459 1 55 . LEU . 4459 1 56 . GLY . 4459 1 57 . ARG . 4459 1 58 . ASP . 4459 1 59 . THR . 4459 1 60 . GLN . 4459 1 61 . ILE . 4459 1 62 . GLY . 4459 1 63 . LEU . 4459 1 64 . THR . 4459 1 65 . MET . 4459 1 66 . PRO . 4459 1 67 . GLN . 4459 1 68 . VAL . 4459 1 69 . PHE . 4459 1 70 . ALA . 4459 1 71 . PRO . 4459 1 72 . ASP . 4459 1 73 . GLY . 4459 1 74 . SER . 4459 1 75 . HIS . 4459 1 76 . ILE . 4459 1 77 . GLY . 4459 1 78 . GLY . 4459 1 79 . PHE . 4459 1 80 . ASP . 4459 1 81 . GLN . 4459 1 82 . LEU . 4459 1 83 . ARG . 4459 1 84 . GLU . 4459 1 85 . TYR . 4459 1 86 . PHE . 4459 1 87 . LYS . 4459 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 . MET 1 1 4459 1 . PHE 2 2 4459 1 . LYS 3 3 4459 1 . VAL 4 4 4459 1 . TYR 5 5 4459 1 . GLY 6 6 4459 1 . TYR 7 7 4459 1 . ASP 8 8 4459 1 . SER 9 9 4459 1 . ASN 10 10 4459 1 . ILE 11 11 4459 1 . HIS 12 12 4459 1 . LYS 13 13 4459 1 . CYS 14 14 4459 1 . VAL 15 15 4459 1 . TYR 16 16 4459 1 . CYS 17 17 4459 1 . ASP 18 18 4459 1 . ASN 19 19 4459 1 . ALA 20 20 4459 1 . LYS 21 21 4459 1 . ARG 22 22 4459 1 . LEU 23 23 4459 1 . LEU 24 24 4459 1 . THR 25 25 4459 1 . VAL 26 26 4459 1 . LYS 27 27 4459 1 . LYS 28 28 4459 1 . GLN 29 29 4459 1 . PRO 30 30 4459 1 . PHE 31 31 4459 1 . GLU 32 32 4459 1 . PHE 33 33 4459 1 . ILE 34 34 4459 1 . ASN 35 35 4459 1 . ILE 36 36 4459 1 . MET 37 37 4459 1 . PRO 38 38 4459 1 . GLU 39 39 4459 1 . LYS 40 40 4459 1 . GLY 41 41 4459 1 . VAL 42 42 4459 1 . PHE 43 43 4459 1 . ASP 44 44 4459 1 . ASP 45 45 4459 1 . GLU 46 46 4459 1 . LYS 47 47 4459 1 . ILE 48 48 4459 1 . ALA 49 49 4459 1 . GLU 50 50 4459 1 . LEU 51 51 4459 1 . LEU 52 52 4459 1 . THR 53 53 4459 1 . LYS 54 54 4459 1 . LEU 55 55 4459 1 . GLY 56 56 4459 1 . ARG 57 57 4459 1 . ASP 58 58 4459 1 . THR 59 59 4459 1 . GLN 60 60 4459 1 . ILE 61 61 4459 1 . GLY 62 62 4459 1 . LEU 63 63 4459 1 . THR 64 64 4459 1 . MET 65 65 4459 1 . PRO 66 66 4459 1 . GLN 67 67 4459 1 . VAL 68 68 4459 1 . PHE 69 69 4459 1 . ALA 70 70 4459 1 . PRO 71 71 4459 1 . ASP 72 72 4459 1 . GLY 73 73 4459 1 . SER 74 74 4459 1 . HIS 75 75 4459 1 . ILE 76 76 4459 1 . GLY 77 77 4459 1 . GLY 78 78 4459 1 . PHE 79 79 4459 1 . ASP 80 80 4459 1 . GLN 81 81 4459 1 . LEU 82 82 4459 1 . ARG 83 83 4459 1 . GLU 84 84 4459 1 . TYR 85 85 4459 1 . PHE 86 86 4459 1 . LYS 87 87 4459 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 4459 _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 $T4Grx . 100665 virus . 'T4-like phages coliphage T4' 'bacteriophage T4' . . . . 'T4-like phages' 'coliphage T4' . . . . . . . . . . . . . 4459 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 4459 _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 $T4Grx . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . 4459 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4459 _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 'T4 glutaredoxin' . . . 1 $T4Grx . . 2.0 . . mM . . . . 4459 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 4459 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.1 n/a 4459 1 pressure 1 0.1 atm 4459 1 temperature 298 0.1 K 4459 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4459 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4459 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _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 4459 _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 spectrometer1 . . . 500 . . . 4459 1 2 spectrometer2 . . . 600 . . . 4459 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 4459 _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 experiment_1 . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 4459 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 4459 _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 internal direct . . . . . . 4459 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_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4459 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 experiment_1 1 $sample_1 . 4459 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 MET HA H 1 4.39 0.01 . 1 . . . . . . . . . 4459 1 2 . 1 1 1 1 MET HB2 H 1 2.21 0.01 . 2 . . . . . . . . . 4459 1 3 . 1 1 1 1 MET HB3 H 1 2.35 0.01 . 2 . . . . . . . . . 4459 1 4 . 1 1 1 1 MET HG2 H 1 2.64 0.01 . 2 . . . . . . . . . 4459 1 5 . 1 1 1 1 MET HG3 H 1 2.55 0.01 . 2 . . . . . . . . . 4459 1 6 . 1 1 1 1 MET HE1 H 1 2.01 0.01 . 1 . . . . . . . . . 4459 1 7 . 1 1 1 1 MET HE2 H 1 2.01 0.01 . 1 . . . . . . . . . 4459 1 8 . 1 1 1 1 MET HE3 H 1 2.01 0.01 . 1 . . . . . . . . . 4459 1 9 . 1 1 2 2 PHE H H 1 8.76 0.01 . 1 . . . . . . . . . 4459 1 10 . 1 1 2 2 PHE HA H 1 4.66 0.01 . 1 . . . . . . . . . 4459 1 11 . 1 1 2 2 PHE HB2 H 1 3.34 0.01 . 2 . . . . . . . . . 4459 1 12 . 1 1 2 2 PHE HB3 H 1 2.87 0.01 . 2 . . . . . . . . . 4459 1 13 . 1 1 2 2 PHE HD1 H 1 7.25 0.01 . 1 . . . . . . . . . 4459 1 14 . 1 1 2 2 PHE HD2 H 1 7.25 0.01 . 1 . . . . . . . . . 4459 1 15 . 1 1 2 2 PHE HE1 H 1 7.48 0.01 . 1 . . . . . . . . . 4459 1 16 . 1 1 2 2 PHE HE2 H 1 7.48 0.01 . 1 . . . . . . . . . 4459 1 17 . 1 1 3 3 LYS H H 1 8.73 0.01 . 1 . . . . . . . . . 4459 1 18 . 1 1 3 3 LYS HA H 1 5.25 0.01 . 1 . . . . . . . . . 4459 1 19 . 1 1 3 3 LYS HB2 H 1 1.94 0.01 . 2 . . . . . . . . . 4459 1 20 . 1 1 3 3 LYS HB3 H 1 1.58 0.01 . 2 . . . . . . . . . 4459 1 21 . 1 1 3 3 LYS HG2 H 1 1.53 0.01 . 2 . . . . . . . . . 4459 1 22 . 1 1 3 3 LYS HG3 H 1 1.51 0.01 . 2 . . . . . . . . . 4459 1 23 . 1 1 3 3 LYS HD2 H 1 1.99 0.01 . 2 . . . . . . . . . 4459 1 24 . 1 1 3 3 LYS HD3 H 1 1.73 0.01 . 2 . . . . . . . . . 4459 1 25 . 1 1 3 3 LYS HE2 H 1 2.90 0.01 . 1 . . . . . . . . . 4459 1 26 . 1 1 3 3 LYS HE3 H 1 2.90 0.01 . 1 . . . . . . . . . 4459 1 27 . 1 1 4 4 VAL H H 1 9.03 0.01 . 1 . . . . . . . . . 4459 1 28 . 1 1 4 4 VAL HA H 1 4.87 0.01 . 1 . . . . . . . . . 4459 1 29 . 1 1 4 4 VAL HB H 1 2.33 0.01 . 1 . . . . . . . . . 4459 1 30 . 1 1 4 4 VAL HG11 H 1 0.91 0.01 . 2 . . . . . . . . . 4459 1 31 . 1 1 4 4 VAL HG12 H 1 0.91 0.01 . 2 . . . . . . . . . 4459 1 32 . 1 1 4 4 VAL HG13 H 1 0.91 0.01 . 2 . . . . . . . . . 4459 1 33 . 1 1 4 4 VAL HG21 H 1 0.86 0.01 . 2 . . . . . . . . . 4459 1 34 . 1 1 4 4 VAL HG22 H 1 0.86 0.01 . 2 . . . . . . . . . 4459 1 35 . 1 1 4 4 VAL HG23 H 1 0.86 0.01 . 2 . . . . . . . . . 4459 1 36 . 1 1 5 5 TYR H H 1 9.61 0.01 . 1 . . . . . . . . . 4459 1 37 . 1 1 5 5 TYR HA H 1 5.19 0.01 . 1 . . . . . . . . . 4459 1 38 . 1 1 5 5 TYR HB2 H 1 2.64 0.01 . 1 . . . . . . . . . 4459 1 39 . 1 1 5 5 TYR HB3 H 1 3.19 0.01 . 1 . . . . . . . . . 4459 1 40 . 1 1 5 5 TYR HD1 H 1 7.11 0.01 . 1 . . . . . . . . . 4459 1 41 . 1 1 5 5 TYR HD2 H 1 7.11 0.01 . 1 . . . . . . . . . 4459 1 42 . 1 1 5 5 TYR HE1 H 1 6.57 0.01 . 1 . . . . . . . . . 4459 1 43 . 1 1 5 5 TYR HE2 H 1 6.57 0.01 . 1 . . . . . . . . . 4459 1 44 . 1 1 6 6 GLY H H 1 8.47 0.01 . 2 . . . . . . . . . 4459 1 45 . 1 1 6 6 GLY HA2 H 1 4.10 0.01 . 2 . . . . . . . . . 4459 1 46 . 1 1 6 6 GLY HA3 H 1 3.87 0.01 . 2 . . . . . . . . . 4459 1 47 . 1 1 7 7 TYR H H 1 7.27 0.01 . 1 . . . . . . . . . 4459 1 48 . 1 1 7 7 TYR HA H 1 5.38 0.01 . 1 . . . . . . . . . 4459 1 49 . 1 1 7 7 TYR HB2 H 1 2.86 0.01 . 1 . . . . . . . . . 4459 1 50 . 1 1 7 7 TYR HB3 H 1 3.62 0.01 . 1 . . . . . . . . . 4459 1 51 . 1 1 7 7 TYR HD1 H 1 7.31 0.01 . 1 . . . . . . . . . 4459 1 52 . 1 1 7 7 TYR HD2 H 1 7.31 0.01 . 1 . . . . . . . . . 4459 1 53 . 1 1 7 7 TYR HE1 H 1 6.83 0.01 . 1 . . . . . . . . . 4459 1 54 . 1 1 7 7 TYR HE2 H 1 6.83 0.01 . 1 . . . . . . . . . 4459 1 55 . 1 1 8 8 ASP H H 1 8.73 0.01 . 1 . . . . . . . . . 4459 1 56 . 1 1 8 8 ASP HA H 1 4.68 0.01 . 1 . . . . . . . . . 4459 1 57 . 1 1 8 8 ASP HB2 H 1 2.91 0.01 . 2 . . . . . . . . . 4459 1 58 . 1 1 8 8 ASP HB3 H 1 2.84 0.01 . 2 . . . . . . . . . 4459 1 59 . 1 1 9 9 SER H H 1 7.40 0.01 . 1 . . . . . . . . . 4459 1 60 . 1 1 9 9 SER HA H 1 4.14 0.01 . 1 . . . . . . . . . 4459 1 61 . 1 1 9 9 SER HB2 H 1 4.61 0.01 . 2 . . . . . . . . . 4459 1 62 . 1 1 9 9 SER HB3 H 1 4.41 0.01 . 2 . . . . . . . . . 4459 1 63 . 1 1 10 10 ASN H H 1 8.38 0.01 . 1 . . . . . . . . . 4459 1 64 . 1 1 10 10 ASN HA H 1 4.50 0.01 . 1 . . . . . . . . . 4459 1 65 . 1 1 10 10 ASN HB2 H 1 3.22 0.01 . 2 . . . . . . . . . 4459 1 66 . 1 1 10 10 ASN HB3 H 1 3.03 0.01 . 2 . . . . . . . . . 4459 1 67 . 1 1 11 11 ILE H H 1 8.10 0.01 . 1 . . . . . . . . . 4459 1 68 . 1 1 11 11 ILE HA H 1 4.07 0.01 . 1 . . . . . . . . . 4459 1 69 . 1 1 11 11 ILE HB H 1 2.11 0.01 . 1 . . . . . . . . . 4459 1 70 . 1 1 11 11 ILE HG12 H 1 1.20 0.01 . 2 . . . . . . . . . 4459 1 71 . 1 1 11 11 ILE HG13 H 1 0.93 0.01 . 2 . . . . . . . . . 4459 1 72 . 1 1 11 11 ILE HG21 H 1 1.00 0.01 . 1 . . . . . . . . . 4459 1 73 . 1 1 11 11 ILE HG22 H 1 1.00 0.01 . 1 . . . . . . . . . 4459 1 74 . 1 1 11 11 ILE HG23 H 1 1.00 0.01 . 1 . . . . . . . . . 4459 1 75 . 1 1 11 11 ILE HD11 H 1 0.83 0.01 . 1 . . . . . . . . . 4459 1 76 . 1 1 11 11 ILE HD12 H 1 0.83 0.01 . 1 . . . . . . . . . 4459 1 77 . 1 1 11 11 ILE HD13 H 1 0.83 0.01 . 1 . . . . . . . . . 4459 1 78 . 1 1 12 12 HIS H H 1 8.88 0.01 . 1 . . . . . . . . . 4459 1 79 . 1 1 12 12 HIS HA H 1 4.51 0.01 . 1 . . . . . . . . . 4459 1 80 . 1 1 12 12 HIS HB2 H 1 2.83 0.01 . 1 . . . . . . . . . 4459 1 81 . 1 1 12 12 HIS HB3 H 1 2.75 0.01 . 1 . . . . . . . . . 4459 1 82 . 1 1 12 12 HIS HD1 H 1 8.54 0.01 . 1 . . . . . . . . . 4459 1 83 . 1 1 12 12 HIS HE1 H 1 5.90 0.01 . 1 . . . . . . . . . 4459 1 84 . 1 1 13 13 LYS H H 1 8.09 0.01 . 1 . . . . . . . . . 4459 1 85 . 1 1 13 13 LYS HA H 1 4.24 0.01 . 1 . . . . . . . . . 4459 1 86 . 1 1 13 13 LYS HB2 H 1 1.44 0.01 . 2 . . . . . . . . . 4459 1 87 . 1 1 13 13 LYS HB3 H 1 1.68 0.01 . 2 . . . . . . . . . 4459 1 88 . 1 1 13 13 LYS HG2 H 1 1.74 0.01 . 1 . . . . . . . . . 4459 1 89 . 1 1 13 13 LYS HG3 H 1 1.74 0.01 . 1 . . . . . . . . . 4459 1 90 . 1 1 13 13 LYS HD2 H 1 1.99 0.01 . 1 . . . . . . . . . 4459 1 91 . 1 1 13 13 LYS HD3 H 1 1.99 0.01 . 1 . . . . . . . . . 4459 1 92 . 1 1 13 13 LYS HE2 H 1 3.15 0.01 . 1 . . . . . . . . . 4459 1 93 . 1 1 13 13 LYS HE3 H 1 3.15 0.01 . 1 . . . . . . . . . 4459 1 94 . 1 1 14 14 CYS H H 1 9.18 0.01 . 1 . . . . . . . . . 4459 1 95 . 1 1 14 14 CYS HA H 1 4.77 0.01 . 1 . . . . . . . . . 4459 1 96 . 1 1 14 14 CYS HB2 H 1 3.39 0.01 . 1 . . . . . . . . . 4459 1 97 . 1 1 14 14 CYS HB3 H 1 3.39 0.01 . 1 . . . . . . . . . 4459 1 98 . 1 1 15 15 VAL H H 1 9.13 0.01 . 1 . . . . . . . . . 4459 1 99 . 1 1 15 15 VAL HA H 1 3.92 0.01 . 1 . . . . . . . . . 4459 1 100 . 1 1 15 15 VAL HB H 1 1.85 0.01 . 1 . . . . . . . . . 4459 1 101 . 1 1 15 15 VAL HG11 H 1 0.97 0.01 . 2 . . . . . . . . . 4459 1 102 . 1 1 15 15 VAL HG12 H 1 0.97 0.01 . 2 . . . . . . . . . 4459 1 103 . 1 1 15 15 VAL HG13 H 1 0.97 0.01 . 2 . . . . . . . . . 4459 1 104 . 1 1 15 15 VAL HG21 H 1 0.76 0.01 . 2 . . . . . . . . . 4459 1 105 . 1 1 15 15 VAL HG22 H 1 0.76 0.01 . 2 . . . . . . . . . 4459 1 106 . 1 1 15 15 VAL HG23 H 1 0.76 0.01 . 2 . . . . . . . . . 4459 1 107 . 1 1 16 16 TYR H H 1 9.19 0.01 . 1 . . . . . . . . . 4459 1 108 . 1 1 16 16 TYR HA H 1 4.21 0.01 . 1 . . . . . . . . . 4459 1 109 . 1 1 16 16 TYR HB2 H 1 3.27 0.01 . 1 . . . . . . . . . 4459 1 110 . 1 1 16 16 TYR HB3 H 1 3.27 0.01 . 1 . . . . . . . . . 4459 1 111 . 1 1 16 16 TYR HD1 H 1 7.28 0.01 . 1 . . . . . . . . . 4459 1 112 . 1 1 16 16 TYR HD2 H 1 7.28 0.01 . 1 . . . . . . . . . 4459 1 113 . 1 1 16 16 TYR HE1 H 1 7.06 0.01 . 1 . . . . . . . . . 4459 1 114 . 1 1 16 16 TYR HE2 H 1 7.06 0.01 . 1 . . . . . . . . . 4459 1 115 . 1 1 17 17 CYS H H 1 8.49 0.01 . 1 . . . . . . . . . 4459 1 116 . 1 1 17 17 CYS HA H 1 4.40 0.01 . 1 . . . . . . . . . 4459 1 117 . 1 1 17 17 CYS HB2 H 1 2.88 0.01 . 2 . . . . . . . . . 4459 1 118 . 1 1 17 17 CYS HB3 H 1 2.78 0.01 . 2 . . . . . . . . . 4459 1 119 . 1 1 18 18 ASP H H 1 7.95 0.01 . 1 . . . . . . . . . 4459 1 120 . 1 1 18 18 ASP HA H 1 4.31 0.01 . 1 . . . . . . . . . 4459 1 121 . 1 1 18 18 ASP HB2 H 1 2.74 0.01 . 1 . . . . . . . . . 4459 1 122 . 1 1 18 18 ASP HB3 H 1 2.90 0.01 . 1 . . . . . . . . . 4459 1 123 . 1 1 19 19 ASN H H 1 8.82 0.01 . 1 . . . . . . . . . 4459 1 124 . 1 1 19 19 ASN HA H 1 4.26 0.01 . 1 . . . . . . . . . 4459 1 125 . 1 1 19 19 ASN HB2 H 1 1.85 0.01 . 1 . . . . . . . . . 4459 1 126 . 1 1 19 19 ASN HB3 H 1 1.85 0.01 . 1 . . . . . . . . . 4459 1 127 . 1 1 19 19 ASN HD21 H 1 6.98 0.01 . 2 . . . . . . . . . 4459 1 128 . 1 1 19 19 ASN HD22 H 1 5.83 0.01 . 2 . . . . . . . . . 4459 1 129 . 1 1 20 20 ALA H H 1 7.93 0.01 . 1 . . . . . . . . . 4459 1 130 . 1 1 20 20 ALA HA H 1 4.18 0.01 . 1 . . . . . . . . . 4459 1 131 . 1 1 20 20 ALA HB1 H 1 1.51 0.01 . 1 . . . . . . . . . 4459 1 132 . 1 1 20 20 ALA HB2 H 1 1.51 0.01 . 1 . . . . . . . . . 4459 1 133 . 1 1 20 20 ALA HB3 H 1 1.51 0.01 . 1 . . . . . . . . . 4459 1 134 . 1 1 21 21 LYS H H 1 7.45 0.01 . 1 . . . . . . . . . 4459 1 135 . 1 1 21 21 LYS HA H 1 3.26 0.01 . 1 . . . . . . . . . 4459 1 136 . 1 1 21 21 LYS HB2 H 1 1.54 0.01 . 1 . . . . . . . . . 4459 1 137 . 1 1 21 21 LYS HB3 H 1 1.54 0.01 . 1 . . . . . . . . . 4459 1 138 . 1 1 21 21 LYS HG2 H 1 1.73 0.01 . 2 . . . . . . . . . 4459 1 139 . 1 1 21 21 LYS HG3 H 1 1.22 0.01 . 2 . . . . . . . . . 4459 1 140 . 1 1 21 21 LYS HD2 H 1 1.94 0.01 . 1 . . . . . . . . . 4459 1 141 . 1 1 21 21 LYS HD3 H 1 1.94 0.01 . 1 . . . . . . . . . 4459 1 142 . 1 1 22 22 ARG H H 1 8.13 0.01 . 1 . . . . . . . . . 4459 1 143 . 1 1 22 22 ARG HA H 1 4.03 0.01 . 1 . . . . . . . . . 4459 1 144 . 1 1 22 22 ARG HB2 H 1 1.92 0.01 . 1 . . . . . . . . . 4459 1 145 . 1 1 22 22 ARG HB3 H 1 1.92 0.01 . 1 . . . . . . . . . 4459 1 146 . 1 1 22 22 ARG HG2 H 1 1.68 0.01 . 2 . . . . . . . . . 4459 1 147 . 1 1 22 22 ARG HG3 H 1 1.75 0.01 . 2 . . . . . . . . . 4459 1 148 . 1 1 22 22 ARG HD2 H 1 3.24 0.01 . 1 . . . . . . . . . 4459 1 149 . 1 1 22 22 ARG HD3 H 1 3.24 0.01 . 1 . . . . . . . . . 4459 1 150 . 1 1 22 22 ARG HE H 1 7.30 0.01 . 1 . . . . . . . . . 4459 1 151 . 1 1 23 23 LEU H H 1 8.05 0.01 . 1 . . . . . . . . . 4459 1 152 . 1 1 23 23 LEU HA H 1 4.19 0.01 . 1 . . . . . . . . . 4459 1 153 . 1 1 23 23 LEU HB2 H 1 1.94 0.01 . 1 . . . . . . . . . 4459 1 154 . 1 1 23 23 LEU HB3 H 1 1.94 0.01 . 1 . . . . . . . . . 4459 1 155 . 1 1 23 23 LEU HG H 1 1.37 0.01 . 1 . . . . . . . . . 4459 1 156 . 1 1 23 23 LEU HD11 H 1 0.92 0.01 . 2 . . . . . . . . . 4459 1 157 . 1 1 23 23 LEU HD12 H 1 0.92 0.01 . 2 . . . . . . . . . 4459 1 158 . 1 1 23 23 LEU HD13 H 1 0.92 0.01 . 2 . . . . . . . . . 4459 1 159 . 1 1 23 23 LEU HD21 H 1 0.87 0.01 . 2 . . . . . . . . . 4459 1 160 . 1 1 23 23 LEU HD22 H 1 0.87 0.01 . 2 . . . . . . . . . 4459 1 161 . 1 1 23 23 LEU HD23 H 1 0.87 0.01 . 2 . . . . . . . . . 4459 1 162 . 1 1 24 24 LEU H H 1 7.59 0.01 . 1 . . . . . . . . . 4459 1 163 . 1 1 24 24 LEU HA H 1 3.49 0.01 . 1 . . . . . . . . . 4459 1 164 . 1 1 24 24 LEU HB2 H 1 1.31 0.01 . 1 . . . . . . . . . 4459 1 165 . 1 1 24 24 LEU HB3 H 1 1.31 0.01 . 1 . . . . . . . . . 4459 1 166 . 1 1 24 24 LEU HG H 1 1.42 0.01 . 1 . . . . . . . . . 4459 1 167 . 1 1 24 24 LEU HD11 H 1 0.14 0.01 . 2 . . . . . . . . . 4459 1 168 . 1 1 24 24 LEU HD12 H 1 0.14 0.01 . 2 . . . . . . . . . 4459 1 169 . 1 1 24 24 LEU HD13 H 1 0.14 0.01 . 2 . . . . . . . . . 4459 1 170 . 1 1 24 24 LEU HD21 H 1 0.05 0.01 . 2 . . . . . . . . . 4459 1 171 . 1 1 24 24 LEU HD22 H 1 0.05 0.01 . 2 . . . . . . . . . 4459 1 172 . 1 1 24 24 LEU HD23 H 1 0.05 0.01 . 2 . . . . . . . . . 4459 1 173 . 1 1 25 25 THR H H 1 7.90 0.01 . 1 . . . . . . . . . 4459 1 174 . 1 1 25 25 THR HA H 1 4.29 0.01 . 1 . . . . . . . . . 4459 1 175 . 1 1 25 25 THR HB H 1 4.51 0.01 . 1 . . . . . . . . . 4459 1 176 . 1 1 25 25 THR HG21 H 1 1.35 0.01 . 1 . . . . . . . . . 4459 1 177 . 1 1 25 25 THR HG22 H 1 1.35 0.01 . 1 . . . . . . . . . 4459 1 178 . 1 1 25 25 THR HG23 H 1 1.35 0.01 . 1 . . . . . . . . . 4459 1 179 . 1 1 26 26 VAL H H 1 8.79 0.01 . 1 . . . . . . . . . 4459 1 180 . 1 1 26 26 VAL HA H 1 3.89 0.01 . 1 . . . . . . . . . 4459 1 181 . 1 1 26 26 VAL HB H 1 2.30 0.01 . 1 . . . . . . . . . 4459 1 182 . 1 1 26 26 VAL HG11 H 1 1.13 0.01 . 2 . . . . . . . . . 4459 1 183 . 1 1 26 26 VAL HG12 H 1 1.13 0.01 . 2 . . . . . . . . . 4459 1 184 . 1 1 26 26 VAL HG13 H 1 1.13 0.01 . 2 . . . . . . . . . 4459 1 185 . 1 1 26 26 VAL HG21 H 1 1.02 0.01 . 2 . . . . . . . . . 4459 1 186 . 1 1 26 26 VAL HG22 H 1 1.02 0.01 . 2 . . . . . . . . . 4459 1 187 . 1 1 26 26 VAL HG23 H 1 1.02 0.01 . 2 . . . . . . . . . 4459 1 188 . 1 1 27 27 LYS H H 1 7.76 0.01 . 1 . . . . . . . . . 4459 1 189 . 1 1 27 27 LYS HA H 1 4.20 0.01 . 1 . . . . . . . . . 4459 1 190 . 1 1 27 27 LYS HB2 H 1 1.44 0.01 . 2 . . . . . . . . . 4459 1 191 . 1 1 27 27 LYS HB3 H 1 1.40 0.01 . 2 . . . . . . . . . 4459 1 192 . 1 1 27 27 LYS HG2 H 1 1.72 0.01 . 1 . . . . . . . . . 4459 1 193 . 1 1 27 27 LYS HG3 H 1 1.72 0.01 . 1 . . . . . . . . . 4459 1 194 . 1 1 27 27 LYS HD2 H 1 1.33 0.01 . 2 . . . . . . . . . 4459 1 195 . 1 1 27 27 LYS HD3 H 1 1.18 0.01 . 2 . . . . . . . . . 4459 1 196 . 1 1 27 27 LYS HE2 H 1 2.61 0.01 . 1 . . . . . . . . . 4459 1 197 . 1 1 27 27 LYS HE3 H 1 2.61 0.01 . 1 . . . . . . . . . 4459 1 198 . 1 1 28 28 LYS H H 1 8.06 0.01 . 1 . . . . . . . . . 4459 1 199 . 1 1 28 28 LYS HA H 1 4.04 0.01 . 1 . . . . . . . . . 4459 1 200 . 1 1 28 28 LYS HB2 H 1 2.18 0.01 . 2 . . . . . . . . . 4459 1 201 . 1 1 28 28 LYS HB3 H 1 2.02 0.01 . 2 . . . . . . . . . 4459 1 202 . 1 1 28 28 LYS HG2 H 1 1.45 0.01 . 2 . . . . . . . . . 4459 1 203 . 1 1 28 28 LYS HG3 H 1 1.52 0.01 . 2 . . . . . . . . . 4459 1 204 . 1 1 28 28 LYS HD2 H 1 1.98 0.01 . 2 . . . . . . . . . 4459 1 205 . 1 1 28 28 LYS HD3 H 1 1.56 0.01 . 2 . . . . . . . . . 4459 1 206 . 1 1 28 28 LYS HE2 H 1 3.10 0.01 . 1 . . . . . . . . . 4459 1 207 . 1 1 28 28 LYS HE3 H 1 3.10 0.01 . 1 . . . . . . . . . 4459 1 208 . 1 1 29 29 GLN H H 1 8.31 0.01 . 1 . . . . . . . . . 4459 1 209 . 1 1 29 29 GLN HA H 1 5.02 0.01 . 1 . . . . . . . . . 4459 1 210 . 1 1 29 29 GLN HB2 H 1 2.31 0.01 . 1 . . . . . . . . . 4459 1 211 . 1 1 29 29 GLN HB3 H 1 2.31 0.01 . 1 . . . . . . . . . 4459 1 212 . 1 1 29 29 GLN HG2 H 1 1.81 0.01 . 1 . . . . . . . . . 4459 1 213 . 1 1 29 29 GLN HG3 H 1 1.81 0.01 . 1 . . . . . . . . . 4459 1 214 . 1 1 30 30 PRO HA H 1 4.65 0.01 . 1 . . . . . . . . . 4459 1 215 . 1 1 30 30 PRO HB2 H 1 2.43 0.01 . 2 . . . . . . . . . 4459 1 216 . 1 1 30 30 PRO HB3 H 1 2.14 0.01 . 2 . . . . . . . . . 4459 1 217 . 1 1 30 30 PRO HG2 H 1 2.82 0.01 . 2 . . . . . . . . . 4459 1 218 . 1 1 30 30 PRO HG3 H 1 2.66 0.01 . 2 . . . . . . . . . 4459 1 219 . 1 1 30 30 PRO HD2 H 1 4.16 0.01 . 2 . . . . . . . . . 4459 1 220 . 1 1 30 30 PRO HD3 H 1 4.06 0.01 . 2 . . . . . . . . . 4459 1 221 . 1 1 31 31 PHE H H 1 8.42 0.01 . 1 . . . . . . . . . 4459 1 222 . 1 1 31 31 PHE HA H 1 5.66 0.01 . 1 . . . . . . . . . 4459 1 223 . 1 1 31 31 PHE HB2 H 1 3.09 0.01 . 1 . . . . . . . . . 4459 1 224 . 1 1 31 31 PHE HB3 H 1 2.74 0.01 . 1 . . . . . . . . . 4459 1 225 . 1 1 31 31 PHE HD1 H 1 7.35 0.01 . 1 . . . . . . . . . 4459 1 226 . 1 1 31 31 PHE HD2 H 1 7.35 0.01 . 1 . . . . . . . . . 4459 1 227 . 1 1 31 31 PHE HE1 H 1 7.21 0.01 . 1 . . . . . . . . . 4459 1 228 . 1 1 31 31 PHE HE2 H 1 7.21 0.01 . 1 . . . . . . . . . 4459 1 229 . 1 1 31 31 PHE HZ H 1 7.29 0.01 . 1 . . . . . . . . . 4459 1 230 . 1 1 32 32 GLU H H 1 8.71 0.01 . 1 . . . . . . . . . 4459 1 231 . 1 1 32 32 GLU HA H 1 4.62 0.01 . 1 . . . . . . . . . 4459 1 232 . 1 1 32 32 GLU HB2 H 1 2.12 0.01 . 2 . . . . . . . . . 4459 1 233 . 1 1 32 32 GLU HB3 H 1 2.15 0.01 . 2 . . . . . . . . . 4459 1 234 . 1 1 32 32 GLU HG2 H 1 2.42 0.01 . 1 . . . . . . . . . 4459 1 235 . 1 1 32 32 GLU HG3 H 1 2.42 0.01 . 1 . . . . . . . . . 4459 1 236 . 1 1 33 33 PHE H H 1 9.29 0.01 . 1 . . . . . . . . . 4459 1 237 . 1 1 33 33 PHE HA H 1 5.53 0.01 . 1 . . . . . . . . . 4459 1 238 . 1 1 33 33 PHE HB2 H 1 3.39 0.01 . 1 . . . . . . . . . 4459 1 239 . 1 1 33 33 PHE HB3 H 1 2.98 0.01 . 1 . . . . . . . . . 4459 1 240 . 1 1 33 33 PHE HD1 H 1 7.19 0.01 . 1 . . . . . . . . . 4459 1 241 . 1 1 33 33 PHE HD2 H 1 7.19 0.01 . 1 . . . . . . . . . 4459 1 242 . 1 1 33 33 PHE HE1 H 1 7.03 0.01 . 1 . . . . . . . . . 4459 1 243 . 1 1 33 33 PHE HE2 H 1 7.03 0.01 . 1 . . . . . . . . . 4459 1 244 . 1 1 33 33 PHE HZ H 1 6.95 0.01 . 1 . . . . . . . . . 4459 1 245 . 1 1 34 34 ILE H H 1 9.01 0.01 . 1 . . . . . . . . . 4459 1 246 . 1 1 34 34 ILE HA H 1 3.91 0.01 . 1 . . . . . . . . . 4459 1 247 . 1 1 34 34 ILE HB H 1 1.00 0.01 . 1 . . . . . . . . . 4459 1 248 . 1 1 34 34 ILE HG12 H 1 0.90 0.01 . 2 . . . . . . . . . 4459 1 249 . 1 1 34 34 ILE HG13 H 1 0.19 0.01 . 2 . . . . . . . . . 4459 1 250 . 1 1 34 34 ILE HG21 H 1 0.65 0.01 . 1 . . . . . . . . . 4459 1 251 . 1 1 34 34 ILE HG22 H 1 0.65 0.01 . 1 . . . . . . . . . 4459 1 252 . 1 1 34 34 ILE HG23 H 1 0.65 0.01 . 1 . . . . . . . . . 4459 1 253 . 1 1 34 34 ILE HD11 H 1 0.76 0.01 . 1 . . . . . . . . . 4459 1 254 . 1 1 34 34 ILE HD12 H 1 0.76 0.01 . 1 . . . . . . . . . 4459 1 255 . 1 1 34 34 ILE HD13 H 1 0.76 0.01 . 1 . . . . . . . . . 4459 1 256 . 1 1 35 35 ASN H H 1 8.47 0.01 . 1 . . . . . . . . . 4459 1 257 . 1 1 35 35 ASN HA H 1 4.90 0.01 . 1 . . . . . . . . . 4459 1 258 . 1 1 35 35 ASN HB2 H 1 3.11 0.01 . 2 . . . . . . . . . 4459 1 259 . 1 1 35 35 ASN HB3 H 1 2.84 0.01 . 2 . . . . . . . . . 4459 1 260 . 1 1 36 36 ILE H H 1 7.91 0.01 . 1 . . . . . . . . . 4459 1 261 . 1 1 36 36 ILE HA H 1 4.09 0.01 . 1 . . . . . . . . . 4459 1 262 . 1 1 36 36 ILE HB H 1 2.00 0.01 . 1 . . . . . . . . . 4459 1 263 . 1 1 36 36 ILE HG12 H 1 1.02 0.01 . 1 . . . . . . . . . 4459 1 264 . 1 1 36 36 ILE HG13 H 1 1.02 0.01 . 1 . . . . . . . . . 4459 1 265 . 1 1 36 36 ILE HG21 H 1 0.83 0.01 . 1 . . . . . . . . . 4459 1 266 . 1 1 36 36 ILE HG22 H 1 0.83 0.01 . 1 . . . . . . . . . 4459 1 267 . 1 1 36 36 ILE HG23 H 1 0.83 0.01 . 1 . . . . . . . . . 4459 1 268 . 1 1 36 36 ILE HD11 H 1 0.95 0.01 . 1 . . . . . . . . . 4459 1 269 . 1 1 36 36 ILE HD12 H 1 0.95 0.01 . 1 . . . . . . . . . 4459 1 270 . 1 1 36 36 ILE HD13 H 1 0.95 0.01 . 1 . . . . . . . . . 4459 1 271 . 1 1 37 37 MET H H 1 7.97 0.01 . 1 . . . . . . . . . 4459 1 272 . 1 1 37 37 MET HA H 1 5.44 0.01 . 1 . . . . . . . . . 4459 1 273 . 1 1 37 37 MET HB2 H 1 1.91 0.01 . 2 . . . . . . . . . 4459 1 274 . 1 1 37 37 MET HB3 H 1 1.73 0.01 . 2 . . . . . . . . . 4459 1 275 . 1 1 37 37 MET HG2 H 1 2.42 0.01 . 1 . . . . . . . . . 4459 1 276 . 1 1 37 37 MET HG3 H 1 2.42 0.01 . 1 . . . . . . . . . 4459 1 277 . 1 1 37 37 MET HE1 H 1 1.35 0.01 . 1 . . . . . . . . . 4459 1 278 . 1 1 37 37 MET HE2 H 1 1.35 0.01 . 1 . . . . . . . . . 4459 1 279 . 1 1 37 37 MET HE3 H 1 1.35 0.01 . 1 . . . . . . . . . 4459 1 280 . 1 1 38 38 PRO HA H 1 4.29 0.01 . 1 . . . . . . . . . 4459 1 281 . 1 1 38 38 PRO HB2 H 1 2.41 0.01 . 2 . . . . . . . . . 4459 1 282 . 1 1 38 38 PRO HB3 H 1 2.12 0.01 . 2 . . . . . . . . . 4459 1 283 . 1 1 38 38 PRO HG2 H 1 2.04 0.01 . 2 . . . . . . . . . 4459 1 284 . 1 1 38 38 PRO HG3 H 1 2.03 0.01 . 2 . . . . . . . . . 4459 1 285 . 1 1 38 38 PRO HD2 H 1 4.19 0.01 . 2 . . . . . . . . . 4459 1 286 . 1 1 38 38 PRO HD3 H 1 3.40 0.01 . 2 . . . . . . . . . 4459 1 287 . 1 1 39 39 GLU H H 1 7.35 0.01 . 1 . . . . . . . . . 4459 1 288 . 1 1 39 39 GLU HA H 1 4.58 0.01 . 1 . . . . . . . . . 4459 1 289 . 1 1 39 39 GLU HB2 H 1 1.84 0.01 . 2 . . . . . . . . . 4459 1 290 . 1 1 39 39 GLU HB3 H 1 2.08 0.01 . 2 . . . . . . . . . 4459 1 291 . 1 1 39 39 GLU HG2 H 1 2.26 0.01 . 2 . . . . . . . . . 4459 1 292 . 1 1 39 39 GLU HG3 H 1 2.37 0.01 . 2 . . . . . . . . . 4459 1 293 . 1 1 40 40 LYS H H 1 8.93 0.01 . 1 . . . . . . . . . 4459 1 294 . 1 1 40 40 LYS HA H 1 3.73 0.01 . 1 . . . . . . . . . 4459 1 295 . 1 1 40 40 LYS HB2 H 1 1.83 0.01 . 1 . . . . . . . . . 4459 1 296 . 1 1 40 40 LYS HB3 H 1 1.83 0.01 . 1 . . . . . . . . . 4459 1 297 . 1 1 40 40 LYS HG2 H 1 1.51 0.01 . 2 . . . . . . . . . 4459 1 298 . 1 1 40 40 LYS HG3 H 1 1.59 0.01 . 2 . . . . . . . . . 4459 1 299 . 1 1 40 40 LYS HD2 H 1 1.55 0.01 . 2 . . . . . . . . . 4459 1 300 . 1 1 40 40 LYS HD3 H 1 1.50 0.01 . 2 . . . . . . . . . 4459 1 301 . 1 1 40 40 LYS HE2 H 1 3.11 0.01 . 1 . . . . . . . . . 4459 1 302 . 1 1 40 40 LYS HE3 H 1 3.11 0.01 . 1 . . . . . . . . . 4459 1 303 . 1 1 41 41 GLY H H 1 8.11 0.01 . 1 . . . . . . . . . 4459 1 304 . 1 1 41 41 GLY HA2 H 1 4.20 0.01 . 2 . . . . . . . . . 4459 1 305 . 1 1 41 41 GLY HA3 H 1 3.67 0.01 . 2 . . . . . . . . . 4459 1 306 . 1 1 42 42 VAL H H 1 8.09 0.01 . 1 . . . . . . . . . 4459 1 307 . 1 1 42 42 VAL HA H 1 4.30 0.01 . 1 . . . . . . . . . 4459 1 308 . 1 1 42 42 VAL HB H 1 1.91 0.01 . 1 . . . . . . . . . 4459 1 309 . 1 1 42 42 VAL HG11 H 1 0.96 0.01 . 2 . . . . . . . . . 4459 1 310 . 1 1 42 42 VAL HG12 H 1 0.96 0.01 . 2 . . . . . . . . . 4459 1 311 . 1 1 42 42 VAL HG13 H 1 0.96 0.01 . 2 . . . . . . . . . 4459 1 312 . 1 1 42 42 VAL HG21 H 1 0.83 0.01 . 2 . . . . . . . . . 4459 1 313 . 1 1 42 42 VAL HG22 H 1 0.83 0.01 . 2 . . . . . . . . . 4459 1 314 . 1 1 42 42 VAL HG23 H 1 0.83 0.01 . 2 . . . . . . . . . 4459 1 315 . 1 1 43 43 PHE H H 1 8.55 0.01 . 1 . . . . . . . . . 4459 1 316 . 1 1 43 43 PHE HA H 1 5.13 0.01 . 1 . . . . . . . . . 4459 1 317 . 1 1 43 43 PHE HB2 H 1 3.00 0.01 . 1 . . . . . . . . . 4459 1 318 . 1 1 43 43 PHE HB3 H 1 3.00 0.01 . 1 . . . . . . . . . 4459 1 319 . 1 1 43 43 PHE HD1 H 1 7.43 0.01 . 1 . . . . . . . . . 4459 1 320 . 1 1 43 43 PHE HD2 H 1 7.43 0.01 . 1 . . . . . . . . . 4459 1 321 . 1 1 43 43 PHE HE1 H 1 7.33 0.01 . 1 . . . . . . . . . 4459 1 322 . 1 1 43 43 PHE HE2 H 1 7.33 0.01 . 1 . . . . . . . . . 4459 1 323 . 1 1 43 43 PHE HZ H 1 6.98 0.01 . 1 . . . . . . . . . 4459 1 324 . 1 1 44 44 ASP H H 1 8.43 0.01 . 1 . . . . . . . . . 4459 1 325 . 1 1 44 44 ASP HA H 1 4.91 0.01 . 1 . . . . . . . . . 4459 1 326 . 1 1 44 44 ASP HB2 H 1 2.42 0.01 . 1 . . . . . . . . . 4459 1 327 . 1 1 44 44 ASP HB3 H 1 2.42 0.01 . 1 . . . . . . . . . 4459 1 328 . 1 1 45 45 ASP H H 1 8.37 0.01 . 1 . . . . . . . . . 4459 1 329 . 1 1 45 45 ASP HA H 1 4.40 0.01 . 1 . . . . . . . . . 4459 1 330 . 1 1 45 45 ASP HB2 H 1 2.82 0.01 . 2 . . . . . . . . . 4459 1 331 . 1 1 45 45 ASP HB3 H 1 2.70 0.01 . 2 . . . . . . . . . 4459 1 332 . 1 1 46 46 GLU H H 1 8.43 0.01 . 1 . . . . . . . . . 4459 1 333 . 1 1 46 46 GLU HA H 1 4.22 0.01 . 1 . . . . . . . . . 4459 1 334 . 1 1 46 46 GLU HB2 H 1 2.24 0.01 . 1 . . . . . . . . . 4459 1 335 . 1 1 46 46 GLU HB3 H 1 2.24 0.01 . 1 . . . . . . . . . 4459 1 336 . 1 1 46 46 GLU HG2 H 1 2.55 0.01 . 2 . . . . . . . . . 4459 1 337 . 1 1 46 46 GLU HG3 H 1 2.43 0.01 . 2 . . . . . . . . . 4459 1 338 . 1 1 47 47 LYS H H 1 7.87 0.01 . 1 . . . . . . . . . 4459 1 339 . 1 1 47 47 LYS HA H 1 4.24 0.01 . 1 . . . . . . . . . 4459 1 340 . 1 1 47 47 LYS HB2 H 1 1.94 0.01 . 2 . . . . . . . . . 4459 1 341 . 1 1 47 47 LYS HB3 H 1 2.18 0.01 . 2 . . . . . . . . . 4459 1 342 . 1 1 47 47 LYS HG2 H 1 1.55 0.01 . 2 . . . . . . . . . 4459 1 343 . 1 1 47 47 LYS HG3 H 1 1.04 0.01 . 2 . . . . . . . . . 4459 1 344 . 1 1 47 47 LYS HD2 H 1 1.71 0.01 . 1 . . . . . . . . . 4459 1 345 . 1 1 47 47 LYS HD3 H 1 1.71 0.01 . 1 . . . . . . . . . 4459 1 346 . 1 1 47 47 LYS HE2 H 1 3.09 0.01 . 2 . . . . . . . . . 4459 1 347 . 1 1 47 47 LYS HE3 H 1 3.10 0.01 . 2 . . . . . . . . . 4459 1 348 . 1 1 48 48 ILE H H 1 8.24 0.01 . 1 . . . . . . . . . 4459 1 349 . 1 1 48 48 ILE HA H 1 3.69 0.01 . 1 . . . . . . . . . 4459 1 350 . 1 1 48 48 ILE HB H 1 2.02 0.01 . 1 . . . . . . . . . 4459 1 351 . 1 1 48 48 ILE HG12 H 1 1.59 0.01 . 2 . . . . . . . . . 4459 1 352 . 1 1 48 48 ILE HG13 H 1 1.26 0.01 . 2 . . . . . . . . . 4459 1 353 . 1 1 48 48 ILE HG21 H 1 0.77 0.01 . 1 . . . . . . . . . 4459 1 354 . 1 1 48 48 ILE HG22 H 1 0.77 0.01 . 1 . . . . . . . . . 4459 1 355 . 1 1 48 48 ILE HG23 H 1 0.77 0.01 . 1 . . . . . . . . . 4459 1 356 . 1 1 48 48 ILE HD11 H 1 0.75 0.01 . 1 . . . . . . . . . 4459 1 357 . 1 1 48 48 ILE HD12 H 1 0.75 0.01 . 1 . . . . . . . . . 4459 1 358 . 1 1 48 48 ILE HD13 H 1 0.75 0.01 . 1 . . . . . . . . . 4459 1 359 . 1 1 49 49 ALA H H 1 8.10 0.01 . 1 . . . . . . . . . 4459 1 360 . 1 1 49 49 ALA HA H 1 4.03 0.01 . 1 . . . . . . . . . 4459 1 361 . 1 1 49 49 ALA HB1 H 1 1.53 0.01 . 1 . . . . . . . . . 4459 1 362 . 1 1 49 49 ALA HB2 H 1 1.53 0.01 . 1 . . . . . . . . . 4459 1 363 . 1 1 49 49 ALA HB3 H 1 1.53 0.01 . 1 . . . . . . . . . 4459 1 364 . 1 1 50 50 GLU H H 1 7.78 0.01 . 1 . . . . . . . . . 4459 1 365 . 1 1 50 50 GLU HA H 1 4.00 0.01 . 1 . . . . . . . . . 4459 1 366 . 1 1 50 50 GLU HB2 H 1 2.29 0.01 . 2 . . . . . . . . . 4459 1 367 . 1 1 50 50 GLU HB3 H 1 2.16 0.01 . 2 . . . . . . . . . 4459 1 368 . 1 1 50 50 GLU HG2 H 1 2.44 0.01 . 1 . . . . . . . . . 4459 1 369 . 1 1 50 50 GLU HG3 H 1 2.44 0.01 . 1 . . . . . . . . . 4459 1 370 . 1 1 51 51 LEU H H 1 7.84 0.01 . 1 . . . . . . . . . 4459 1 371 . 1 1 51 51 LEU HA H 1 3.48 0.01 . 1 . . . . . . . . . 4459 1 372 . 1 1 51 51 LEU HB2 H 1 1.02 0.01 . 1 . . . . . . . . . 4459 1 373 . 1 1 51 51 LEU HB3 H 1 1.89 0.01 . 1 . . . . . . . . . 4459 1 374 . 1 1 51 51 LEU HG H 1 1.18 0.01 . 1 . . . . . . . . . 4459 1 375 . 1 1 51 51 LEU HD11 H 1 0.57 0.01 . 2 . . . . . . . . . 4459 1 376 . 1 1 51 51 LEU HD12 H 1 0.57 0.01 . 2 . . . . . . . . . 4459 1 377 . 1 1 51 51 LEU HD13 H 1 0.57 0.01 . 2 . . . . . . . . . 4459 1 378 . 1 1 51 51 LEU HD21 H 1 0.38 0.01 . 2 . . . . . . . . . 4459 1 379 . 1 1 51 51 LEU HD22 H 1 0.38 0.01 . 2 . . . . . . . . . 4459 1 380 . 1 1 51 51 LEU HD23 H 1 0.38 0.01 . 2 . . . . . . . . . 4459 1 381 . 1 1 52 52 LEU H H 1 8.79 0.01 . 1 . . . . . . . . . 4459 1 382 . 1 1 52 52 LEU HA H 1 3.74 0.01 . 1 . . . . . . . . . 4459 1 383 . 1 1 52 52 LEU HB2 H 1 1.62 0.01 . 1 . . . . . . . . . 4459 1 384 . 1 1 52 52 LEU HB3 H 1 1.62 0.01 . 1 . . . . . . . . . 4459 1 385 . 1 1 52 52 LEU HG H 1 1.85 0.01 . 1 . . . . . . . . . 4459 1 386 . 1 1 52 52 LEU HD11 H 1 0.62 0.01 . 2 . . . . . . . . . 4459 1 387 . 1 1 52 52 LEU HD12 H 1 0.62 0.01 . 2 . . . . . . . . . 4459 1 388 . 1 1 52 52 LEU HD13 H 1 0.62 0.01 . 2 . . . . . . . . . 4459 1 389 . 1 1 52 52 LEU HD21 H 1 0.52 0.01 . 2 . . . . . . . . . 4459 1 390 . 1 1 52 52 LEU HD22 H 1 0.52 0.01 . 2 . . . . . . . . . 4459 1 391 . 1 1 52 52 LEU HD23 H 1 0.52 0.01 . 2 . . . . . . . . . 4459 1 392 . 1 1 53 53 THR H H 1 8.19 0.01 . 1 . . . . . . . . . 4459 1 393 . 1 1 53 53 THR HA H 1 4.06 0.01 . 1 . . . . . . . . . 4459 1 394 . 1 1 53 53 THR HB H 1 4.28 0.01 . 1 . . . . . . . . . 4459 1 395 . 1 1 53 53 THR HG21 H 1 1.26 0.01 . 1 . . . . . . . . . 4459 1 396 . 1 1 53 53 THR HG22 H 1 1.26 0.01 . 1 . . . . . . . . . 4459 1 397 . 1 1 53 53 THR HG23 H 1 1.26 0.01 . 1 . . . . . . . . . 4459 1 398 . 1 1 54 54 LYS H H 1 7.81 0.01 . 1 . . . . . . . . . 4459 1 399 . 1 1 54 54 LYS HA H 1 4.04 0.01 . 1 . . . . . . . . . 4459 1 400 . 1 1 54 54 LYS HB2 H 1 1.74 0.01 . 2 . . . . . . . . . 4459 1 401 . 1 1 54 54 LYS HB3 H 1 1.47 0.01 . 2 . . . . . . . . . 4459 1 402 . 1 1 54 54 LYS HG2 H 1 1.24 0.01 . 2 . . . . . . . . . 4459 1 403 . 1 1 54 54 LYS HG3 H 1 0.96 0.01 . 2 . . . . . . . . . 4459 1 404 . 1 1 54 54 LYS HE2 H 1 2.61 0.01 . 2 . . . . . . . . . 4459 1 405 . 1 1 54 54 LYS HE3 H 1 2.54 0.01 . 2 . . . . . . . . . 4459 1 406 . 1 1 55 55 LEU H H 1 7.90 0.01 . 1 . . . . . . . . . 4459 1 407 . 1 1 55 55 LEU HA H 1 4.23 0.01 . 1 . . . . . . . . . 4459 1 408 . 1 1 55 55 LEU HB2 H 1 1.70 0.01 . 2 . . . . . . . . . 4459 1 409 . 1 1 55 55 LEU HB3 H 1 1.49 0.01 . 2 . . . . . . . . . 4459 1 410 . 1 1 55 55 LEU HG H 1 1.80 0.01 . 1 . . . . . . . . . 4459 1 411 . 1 1 55 55 LEU HD11 H 1 0.66 0.01 . 2 . . . . . . . . . 4459 1 412 . 1 1 55 55 LEU HD12 H 1 0.66 0.01 . 2 . . . . . . . . . 4459 1 413 . 1 1 55 55 LEU HD13 H 1 0.66 0.01 . 2 . . . . . . . . . 4459 1 414 . 1 1 55 55 LEU HD21 H 1 0.36 0.01 . 2 . . . . . . . . . 4459 1 415 . 1 1 55 55 LEU HD22 H 1 0.36 0.01 . 2 . . . . . . . . . 4459 1 416 . 1 1 55 55 LEU HD23 H 1 0.36 0.01 . 2 . . . . . . . . . 4459 1 417 . 1 1 56 56 GLY H H 1 7.97 0.01 . 1 . . . . . . . . . 4459 1 418 . 1 1 56 56 GLY HA2 H 1 3.98 0.01 . 1 . . . . . . . . . 4459 1 419 . 1 1 56 56 GLY HA3 H 1 3.98 0.01 . 1 . . . . . . . . . 4459 1 420 . 1 1 57 57 ARG H H 1 8.08 0.01 . 1 . . . . . . . . . 4459 1 421 . 1 1 57 57 ARG HA H 1 4.65 0.01 . 1 . . . . . . . . . 4459 1 422 . 1 1 57 57 ARG HB2 H 1 1.89 0.01 . 2 . . . . . . . . . 4459 1 423 . 1 1 57 57 ARG HB3 H 1 1.71 0.01 . 2 . . . . . . . . . 4459 1 424 . 1 1 57 57 ARG HG2 H 1 1.66 0.01 . 2 . . . . . . . . . 4459 1 425 . 1 1 57 57 ARG HG3 H 1 1.22 0.01 . 2 . . . . . . . . . 4459 1 426 . 1 1 57 57 ARG HD2 H 1 3.11 0.01 . 1 . . . . . . . . . 4459 1 427 . 1 1 57 57 ARG HD3 H 1 3.11 0.01 . 1 . . . . . . . . . 4459 1 428 . 1 1 57 57 ARG HH11 H 1 7.62 0.01 . 1 . . . . . . . . . 4459 1 429 . 1 1 57 57 ARG HH12 H 1 7.62 0.01 . 1 . . . . . . . . . 4459 1 430 . 1 1 57 57 ARG HH21 H 1 7.62 0.01 . 1 . . . . . . . . . 4459 1 431 . 1 1 57 57 ARG HH22 H 1 7.62 0.01 . 1 . . . . . . . . . 4459 1 432 . 1 1 58 58 ASP H H 1 8.63 0.01 . 1 . . . . . . . . . 4459 1 433 . 1 1 58 58 ASP HA H 1 4.69 0.01 . 1 . . . . . . . . . 4459 1 434 . 1 1 58 58 ASP HB2 H 1 2.83 0.01 . 2 . . . . . . . . . 4459 1 435 . 1 1 58 58 ASP HB3 H 1 2.74 0.01 . 2 . . . . . . . . . 4459 1 436 . 1 1 59 59 THR H H 1 7.43 0.01 . 1 . . . . . . . . . 4459 1 437 . 1 1 59 59 THR HA H 1 4.63 0.01 . 1 . . . . . . . . . 4459 1 438 . 1 1 59 59 THR HB H 1 4.27 0.01 . 1 . . . . . . . . . 4459 1 439 . 1 1 59 59 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . . 4459 1 440 . 1 1 59 59 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . . 4459 1 441 . 1 1 59 59 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . . 4459 1 442 . 1 1 60 60 GLN H H 1 8.93 0.01 . 1 . . . . . . . . . 4459 1 443 . 1 1 60 60 GLN HA H 1 4.24 0.01 . 1 . . . . . . . . . 4459 1 444 . 1 1 60 60 GLN HB2 H 1 2.16 0.01 . 2 . . . . . . . . . 4459 1 445 . 1 1 60 60 GLN HB3 H 1 1.98 0.01 . 2 . . . . . . . . . 4459 1 446 . 1 1 60 60 GLN HG2 H 1 2.06 0.01 . 1 . . . . . . . . . 4459 1 447 . 1 1 60 60 GLN HG3 H 1 2.06 0.01 . 1 . . . . . . . . . 4459 1 448 . 1 1 60 60 GLN HE21 H 1 7.34 0.01 . 2 . . . . . . . . . 4459 1 449 . 1 1 60 60 GLN HE22 H 1 5.81 0.01 . 2 . . . . . . . . . 4459 1 450 . 1 1 61 61 ILE H H 1 8.15 0.01 . 1 . . . . . . . . . 4459 1 451 . 1 1 61 61 ILE HA H 1 3.88 0.01 . 1 . . . . . . . . . 4459 1 452 . 1 1 61 61 ILE HB H 1 1.93 0.01 . 1 . . . . . . . . . 4459 1 453 . 1 1 61 61 ILE HG12 H 1 1.23 0.01 . 2 . . . . . . . . . 4459 1 454 . 1 1 61 61 ILE HG13 H 1 0.91 0.01 . 2 . . . . . . . . . 4459 1 455 . 1 1 61 61 ILE HG21 H 1 1.15 0.01 . 1 . . . . . . . . . 4459 1 456 . 1 1 61 61 ILE HG22 H 1 1.15 0.01 . 1 . . . . . . . . . 4459 1 457 . 1 1 61 61 ILE HG23 H 1 1.15 0.01 . 1 . . . . . . . . . 4459 1 458 . 1 1 61 61 ILE HD11 H 1 1.56 0.01 . 1 . . . . . . . . . 4459 1 459 . 1 1 61 61 ILE HD12 H 1 1.56 0.01 . 1 . . . . . . . . . 4459 1 460 . 1 1 61 61 ILE HD13 H 1 1.56 0.01 . 1 . . . . . . . . . 4459 1 461 . 1 1 62 62 GLY H H 1 9.05 0.01 . 1 . . . . . . . . . 4459 1 462 . 1 1 62 62 GLY HA2 H 1 4.20 0.01 . 2 . . . . . . . . . 4459 1 463 . 1 1 62 62 GLY HA3 H 1 3.78 0.01 . 2 . . . . . . . . . 4459 1 464 . 1 1 63 63 LEU H H 1 7.79 0.01 . 1 . . . . . . . . . 4459 1 465 . 1 1 63 63 LEU HA H 1 4.42 0.01 . 1 . . . . . . . . . 4459 1 466 . 1 1 63 63 LEU HB2 H 1 1.81 0.01 . 2 . . . . . . . . . 4459 1 467 . 1 1 63 63 LEU HB3 H 1 1.31 0.01 . 2 . . . . . . . . . 4459 1 468 . 1 1 63 63 LEU HG H 1 1.48 0.01 . 1 . . . . . . . . . 4459 1 469 . 1 1 63 63 LEU HD11 H 1 0.80 0.01 . 2 . . . . . . . . . 4459 1 470 . 1 1 63 63 LEU HD12 H 1 0.80 0.01 . 2 . . . . . . . . . 4459 1 471 . 1 1 63 63 LEU HD13 H 1 0.80 0.01 . 2 . . . . . . . . . 4459 1 472 . 1 1 63 63 LEU HD21 H 1 0.69 0.01 . 2 . . . . . . . . . 4459 1 473 . 1 1 63 63 LEU HD22 H 1 0.69 0.01 . 2 . . . . . . . . . 4459 1 474 . 1 1 63 63 LEU HD23 H 1 0.69 0.01 . 2 . . . . . . . . . 4459 1 475 . 1 1 64 64 THR H H 1 8.32 0.01 . 1 . . . . . . . . . 4459 1 476 . 1 1 64 64 THR HA H 1 4.77 0.01 . 1 . . . . . . . . . 4459 1 477 . 1 1 64 64 THR HB H 1 4.46 0.01 . 1 . . . . . . . . . 4459 1 478 . 1 1 64 64 THR HG21 H 1 1.38 0.01 . 1 . . . . . . . . . 4459 1 479 . 1 1 64 64 THR HG22 H 1 1.38 0.01 . 1 . . . . . . . . . 4459 1 480 . 1 1 64 64 THR HG23 H 1 1.38 0.01 . 1 . . . . . . . . . 4459 1 481 . 1 1 65 65 MET H H 1 8.73 0.01 . 1 . . . . . . . . . 4459 1 482 . 1 1 65 65 MET HA H 1 5.24 0.01 . 1 . . . . . . . . . 4459 1 483 . 1 1 65 65 MET HB2 H 1 2.52 0.01 . 2 . . . . . . . . . 4459 1 484 . 1 1 65 65 MET HB3 H 1 2.08 0.01 . 2 . . . . . . . . . 4459 1 485 . 1 1 65 65 MET HG2 H 1 2.24 0.01 . 2 . . . . . . . . . 4459 1 486 . 1 1 65 65 MET HG3 H 1 2.29 0.01 . 2 . . . . . . . . . 4459 1 487 . 1 1 65 65 MET HE1 H 1 1.81 0.01 . 1 . . . . . . . . . 4459 1 488 . 1 1 65 65 MET HE2 H 1 1.81 0.01 . 1 . . . . . . . . . 4459 1 489 . 1 1 65 65 MET HE3 H 1 1.81 0.01 . 1 . . . . . . . . . 4459 1 490 . 1 1 66 66 PRO HA H 1 5.36 0.01 . 1 . . . . . . . . . 4459 1 491 . 1 1 66 66 PRO HB2 H 1 2.43 0.01 . 2 . . . . . . . . . 4459 1 492 . 1 1 66 66 PRO HB3 H 1 2.13 0.01 . 2 . . . . . . . . . 4459 1 493 . 1 1 66 66 PRO HG2 H 1 1.84 0.01 . 2 . . . . . . . . . 4459 1 494 . 1 1 66 66 PRO HG3 H 1 1.69 0.01 . 2 . . . . . . . . . 4459 1 495 . 1 1 66 66 PRO HD2 H 1 4.22 0.01 . 2 . . . . . . . . . 4459 1 496 . 1 1 66 66 PRO HD3 H 1 3.45 0.01 . 2 . . . . . . . . . 4459 1 497 . 1 1 67 67 GLN H H 1 8.62 0.01 . 1 . . . . . . . . . 4459 1 498 . 1 1 67 67 GLN HA H 1 4.90 0.01 . 1 . . . . . . . . . 4459 1 499 . 1 1 67 67 GLN HB2 H 1 2.38 0.01 . 1 . . . . . . . . . 4459 1 500 . 1 1 67 67 GLN HB3 H 1 2.38 0.01 . 1 . . . . . . . . . 4459 1 501 . 1 1 67 67 GLN HG2 H 1 3.02 0.01 . 1 . . . . . . . . . 4459 1 502 . 1 1 67 67 GLN HG3 H 1 3.02 0.01 . 1 . . . . . . . . . 4459 1 503 . 1 1 68 68 VAL H H 1 9.39 0.01 . 1 . . . . . . . . . 4459 1 504 . 1 1 68 68 VAL HA H 1 5.41 0.01 . 1 . . . . . . . . . 4459 1 505 . 1 1 68 68 VAL HB H 1 1.92 0.01 . 1 . . . . . . . . . 4459 1 506 . 1 1 68 68 VAL HG11 H 1 1.18 0.01 . 2 . . . . . . . . . 4459 1 507 . 1 1 68 68 VAL HG12 H 1 1.18 0.01 . 2 . . . . . . . . . 4459 1 508 . 1 1 68 68 VAL HG13 H 1 1.18 0.01 . 2 . . . . . . . . . 4459 1 509 . 1 1 68 68 VAL HG21 H 1 1.04 0.01 . 2 . . . . . . . . . 4459 1 510 . 1 1 68 68 VAL HG22 H 1 1.04 0.01 . 2 . . . . . . . . . 4459 1 511 . 1 1 68 68 VAL HG23 H 1 1.04 0.01 . 2 . . . . . . . . . 4459 1 512 . 1 1 69 69 PHE H H 1 9.78 0.01 . 1 . . . . . . . . . 4459 1 513 . 1 1 69 69 PHE HA H 1 5.22 0.01 . 1 . . . . . . . . . 4459 1 514 . 1 1 69 69 PHE HB2 H 1 3.13 0.01 . 1 . . . . . . . . . 4459 1 515 . 1 1 69 69 PHE HB3 H 1 3.04 0.01 . 1 . . . . . . . . . 4459 1 516 . 1 1 69 69 PHE HD1 H 1 7.50 0.01 . 1 . . . . . . . . . 4459 1 517 . 1 1 69 69 PHE HD2 H 1 7.50 0.01 . 1 . . . . . . . . . 4459 1 518 . 1 1 69 69 PHE HE1 H 1 7.23 0.01 . 1 . . . . . . . . . 4459 1 519 . 1 1 69 69 PHE HE2 H 1 7.23 0.01 . 1 . . . . . . . . . 4459 1 520 . 1 1 69 69 PHE HZ H 1 6.83 0.01 . 1 . . . . . . . . . 4459 1 521 . 1 1 70 70 ALA H H 1 9.20 0.01 . 1 . . . . . . . . . 4459 1 522 . 1 1 70 70 ALA HA H 1 3.97 0.01 . 1 . . . . . . . . . 4459 1 523 . 1 1 70 70 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . . 4459 1 524 . 1 1 70 70 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . . 4459 1 525 . 1 1 70 70 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . . 4459 1 526 . 1 1 71 71 PRO HA H 1 4.21 0.01 . 1 . . . . . . . . . 4459 1 527 . 1 1 71 71 PRO HB2 H 1 2.25 0.01 . 2 . . . . . . . . . 4459 1 528 . 1 1 71 71 PRO HB3 H 1 1.85 0.01 . 2 . . . . . . . . . 4459 1 529 . 1 1 71 71 PRO HG2 H 1 1.55 0.01 . 2 . . . . . . . . . 4459 1 530 . 1 1 71 71 PRO HG3 H 1 1.23 0.01 . 2 . . . . . . . . . 4459 1 531 . 1 1 71 71 PRO HD2 H 1 3.27 0.01 . 1 . . . . . . . . . 4459 1 532 . 1 1 71 71 PRO HD3 H 1 3.27 0.01 . 1 . . . . . . . . . 4459 1 533 . 1 1 72 72 ASP H H 1 7.66 0.01 . 1 . . . . . . . . . 4459 1 534 . 1 1 72 72 ASP HA H 1 4.54 0.01 . 1 . . . . . . . . . 4459 1 535 . 1 1 72 72 ASP HB2 H 1 3.15 0.01 . 2 . . . . . . . . . 4459 1 536 . 1 1 72 72 ASP HB3 H 1 2.67 0.01 . 2 . . . . . . . . . 4459 1 537 . 1 1 73 73 GLY H H 1 8.59 0.01 . 1 . . . . . . . . . 4459 1 538 . 1 1 73 73 GLY HA2 H 1 4.52 0.01 . 2 . . . . . . . . . 4459 1 539 . 1 1 73 73 GLY HA3 H 1 3.78 0.01 . 2 . . . . . . . . . 4459 1 540 . 1 1 74 74 SER H H 1 8.46 0.01 . 1 . . . . . . . . . 4459 1 541 . 1 1 74 74 SER HA H 1 4.43 0.01 . 1 . . . . . . . . . 4459 1 542 . 1 1 74 74 SER HB2 H 1 3.96 0.01 . 1 . . . . . . . . . 4459 1 543 . 1 1 74 74 SER HB3 H 1 3.96 0.01 . 1 . . . . . . . . . 4459 1 544 . 1 1 75 75 HIS H H 1 9.36 0.01 . 1 . . . . . . . . . 4459 1 545 . 1 1 75 75 HIS HA H 1 4.16 0.01 . 1 . . . . . . . . . 4459 1 546 . 1 1 75 75 HIS HB2 H 1 3.30 0.01 . 1 . . . . . . . . . 4459 1 547 . 1 1 75 75 HIS HB3 H 1 3.30 0.01 . 1 . . . . . . . . . 4459 1 548 . 1 1 75 75 HIS HD1 H 1 8.66 0.01 . 2 . . . . . . . . . 4459 1 549 . 1 1 75 75 HIS HE1 H 1 5.98 0.01 . 2 . . . . . . . . . 4459 1 550 . 1 1 76 76 ILE H H 1 8.21 0.01 . 1 . . . . . . . . . 4459 1 551 . 1 1 76 76 ILE HA H 1 3.89 0.01 . 1 . . . . . . . . . 4459 1 552 . 1 1 76 76 ILE HB H 1 1.18 0.01 . 1 . . . . . . . . . 4459 1 553 . 1 1 76 76 ILE HG12 H 1 0.81 0.01 . 2 . . . . . . . . . 4459 1 554 . 1 1 76 76 ILE HG13 H 1 1.37 0.01 . 2 . . . . . . . . . 4459 1 555 . 1 1 76 76 ILE HG21 H 1 0.49 0.01 . 1 . . . . . . . . . 4459 1 556 . 1 1 76 76 ILE HG22 H 1 0.49 0.01 . 1 . . . . . . . . . 4459 1 557 . 1 1 76 76 ILE HG23 H 1 0.49 0.01 . 1 . . . . . . . . . 4459 1 558 . 1 1 76 76 ILE HD11 H 1 0.19 0.01 . 1 . . . . . . . . . 4459 1 559 . 1 1 76 76 ILE HD12 H 1 0.19 0.01 . 1 . . . . . . . . . 4459 1 560 . 1 1 76 76 ILE HD13 H 1 0.19 0.01 . 1 . . . . . . . . . 4459 1 561 . 1 1 77 77 GLY H H 1 6.94 0.01 . 1 . . . . . . . . . 4459 1 562 . 1 1 77 77 GLY HA2 H 1 4.37 0.01 . 2 . . . . . . . . . 4459 1 563 . 1 1 77 77 GLY HA3 H 1 3.20 0.01 . 2 . . . . . . . . . 4459 1 564 . 1 1 78 78 GLY H H 1 8.21 0.01 . 1 . . . . . . . . . 4459 1 565 . 1 1 78 78 GLY HA2 H 1 4.40 0.01 . 2 . . . . . . . . . 4459 1 566 . 1 1 78 78 GLY HA3 H 1 4.32 0.01 . 2 . . . . . . . . . 4459 1 567 . 1 1 79 79 PHE H H 1 9.15 0.01 . 1 . . . . . . . . . 4459 1 568 . 1 1 79 79 PHE HA H 1 4.09 0.01 . 1 . . . . . . . . . 4459 1 569 . 1 1 79 79 PHE HB2 H 1 3.29 0.01 . 1 . . . . . . . . . 4459 1 570 . 1 1 79 79 PHE HB3 H 1 2.89 0.01 . 1 . . . . . . . . . 4459 1 571 . 1 1 79 79 PHE HD1 H 1 7.35 0.01 . 1 . . . . . . . . . 4459 1 572 . 1 1 79 79 PHE HD2 H 1 7.35 0.01 . 1 . . . . . . . . . 4459 1 573 . 1 1 79 79 PHE HE1 H 1 7.35 0.01 . 1 . . . . . . . . . 4459 1 574 . 1 1 79 79 PHE HE2 H 1 7.35 0.01 . 1 . . . . . . . . . 4459 1 575 . 1 1 79 79 PHE HZ H 1 6.98 0.01 . 1 . . . . . . . . . 4459 1 576 . 1 1 80 80 ASP H H 1 8.74 0.01 . 1 . . . . . . . . . 4459 1 577 . 1 1 80 80 ASP HA H 1 3.95 0.01 . 1 . . . . . . . . . 4459 1 578 . 1 1 80 80 ASP HB2 H 1 2.60 0.01 . 2 . . . . . . . . . 4459 1 579 . 1 1 80 80 ASP HB3 H 1 2.44 0.01 . 2 . . . . . . . . . 4459 1 580 . 1 1 81 81 GLN H H 1 7.15 0.01 . 1 . . . . . . . . . 4459 1 581 . 1 1 81 81 GLN HA H 1 3.98 0.01 . 1 . . . . . . . . . 4459 1 582 . 1 1 81 81 GLN HB2 H 1 2.00 0.01 . 2 . . . . . . . . . 4459 1 583 . 1 1 81 81 GLN HB3 H 1 1.83 0.01 . 2 . . . . . . . . . 4459 1 584 . 1 1 81 81 GLN HG2 H 1 2.74 0.01 . 2 . . . . . . . . . 4459 1 585 . 1 1 81 81 GLN HG3 H 1 2.41 0.01 . 2 . . . . . . . . . 4459 1 586 . 1 1 81 81 GLN HE21 H 1 7.89 0.01 . 2 . . . . . . . . . 4459 1 587 . 1 1 81 81 GLN HE22 H 1 7.17 0.01 . 2 . . . . . . . . . 4459 1 588 . 1 1 82 82 LEU H H 1 8.18 0.01 . 1 . . . . . . . . . 4459 1 589 . 1 1 82 82 LEU HA H 1 3.92 0.01 . 1 . . . . . . . . . 4459 1 590 . 1 1 82 82 LEU HB2 H 1 2.07 0.01 . 1 . . . . . . . . . 4459 1 591 . 1 1 82 82 LEU HB3 H 1 1.89 0.01 . 1 . . . . . . . . . 4459 1 592 . 1 1 82 82 LEU HG H 1 1.75 0.01 . 1 . . . . . . . . . 4459 1 593 . 1 1 82 82 LEU HD11 H 1 0.98 0.01 . 2 . . . . . . . . . 4459 1 594 . 1 1 82 82 LEU HD12 H 1 0.98 0.01 . 2 . . . . . . . . . 4459 1 595 . 1 1 82 82 LEU HD13 H 1 0.98 0.01 . 2 . . . . . . . . . 4459 1 596 . 1 1 82 82 LEU HD21 H 1 0.81 0.01 . 2 . . . . . . . . . 4459 1 597 . 1 1 82 82 LEU HD22 H 1 0.81 0.01 . 2 . . . . . . . . . 4459 1 598 . 1 1 82 82 LEU HD23 H 1 0.81 0.01 . 2 . . . . . . . . . 4459 1 599 . 1 1 83 83 ARG H H 1 8.07 0.01 . 1 . . . . . . . . . 4459 1 600 . 1 1 83 83 ARG HA H 1 3.86 0.01 . 1 . . . . . . . . . 4459 1 601 . 1 1 83 83 ARG HB2 H 1 1.69 0.01 . 2 . . . . . . . . . 4459 1 602 . 1 1 83 83 ARG HB3 H 1 1.44 0.01 . 2 . . . . . . . . . 4459 1 603 . 1 1 83 83 ARG HG2 H 1 1.31 0.01 . 1 . . . . . . . . . 4459 1 604 . 1 1 83 83 ARG HG3 H 1 1.31 0.01 . 1 . . . . . . . . . 4459 1 605 . 1 1 83 83 ARG HD2 H 1 3.17 0.01 . 2 . . . . . . . . . 4459 1 606 . 1 1 83 83 ARG HD3 H 1 3.05 0.01 . 2 . . . . . . . . . 4459 1 607 . 1 1 83 83 ARG HE H 1 7.08 0.01 . 1 . . . . . . . . . 4459 1 608 . 1 1 84 84 GLU H H 1 7.24 0.01 . 1 . . . . . . . . . 4459 1 609 . 1 1 84 84 GLU HA H 1 4.09 0.01 . 1 . . . . . . . . . 4459 1 610 . 1 1 84 84 GLU HB2 H 1 2.05 0.01 . 2 . . . . . . . . . 4459 1 611 . 1 1 84 84 GLU HB3 H 1 2.04 0.01 . 2 . . . . . . . . . 4459 1 612 . 1 1 84 84 GLU HG2 H 1 2.48 0.01 . 2 . . . . . . . . . 4459 1 613 . 1 1 84 84 GLU HG3 H 1 2.43 0.01 . 2 . . . . . . . . . 4459 1 614 . 1 1 85 85 TYR H H 1 7.83 0.01 . 1 . . . . . . . . . 4459 1 615 . 1 1 85 85 TYR HA H 1 3.99 0.01 . 1 . . . . . . . . . 4459 1 616 . 1 1 85 85 TYR HB2 H 1 2.96 0.01 . 1 . . . . . . . . . 4459 1 617 . 1 1 85 85 TYR HB3 H 1 3.07 0.01 . 1 . . . . . . . . . 4459 1 618 . 1 1 85 85 TYR HD1 H 1 6.69 0.01 . 1 . . . . . . . . . 4459 1 619 . 1 1 85 85 TYR HD2 H 1 6.69 0.01 . 1 . . . . . . . . . 4459 1 620 . 1 1 85 85 TYR HE1 H 1 6.31 0.01 . 1 . . . . . . . . . 4459 1 621 . 1 1 85 85 TYR HE2 H 1 6.31 0.01 . 1 . . . . . . . . . 4459 1 622 . 1 1 86 86 PHE H H 1 7.07 0.01 . 1 . . . . . . . . . 4459 1 623 . 1 1 86 86 PHE HA H 1 4.62 0.01 . 1 . . . . . . . . . 4459 1 624 . 1 1 86 86 PHE HB2 H 1 2.84 0.01 . 1 . . . . . . . . . 4459 1 625 . 1 1 86 86 PHE HB3 H 1 3.52 0.01 . 1 . . . . . . . . . 4459 1 626 . 1 1 86 86 PHE HD1 H 1 7.54 0.01 . 1 . . . . . . . . . 4459 1 627 . 1 1 86 86 PHE HD2 H 1 7.54 0.01 . 1 . . . . . . . . . 4459 1 628 . 1 1 86 86 PHE HE1 H 1 7.20 0.01 . 1 . . . . . . . . . 4459 1 629 . 1 1 86 86 PHE HE2 H 1 7.20 0.01 . 1 . . . . . . . . . 4459 1 630 . 1 1 86 86 PHE HZ H 1 6.80 0.01 . 1 . . . . . . . . . 4459 1 631 . 1 1 87 87 LYS H H 1 7.61 0.01 . 1 . . . . . . . . . 4459 1 632 . 1 1 87 87 LYS HA H 1 4.08 0.01 . 1 . . . . . . . . . 4459 1 633 . 1 1 87 87 LYS HB2 H 1 1.86 0.01 . 2 . . . . . . . . . 4459 1 634 . 1 1 87 87 LYS HB3 H 1 1.73 0.01 . 2 . . . . . . . . . 4459 1 635 . 1 1 87 87 LYS HG2 H 1 1.48 0.01 . 1 . . . . . . . . . 4459 1 636 . 1 1 87 87 LYS HG3 H 1 1.48 0.01 . 1 . . . . . . . . . 4459 1 637 . 1 1 87 87 LYS HD2 H 1 1.64 0.01 . 1 . . . . . . . . . 4459 1 638 . 1 1 87 87 LYS HD3 H 1 1.64 0.01 . 1 . . . . . . . . . 4459 1 639 . 1 1 87 87 LYS HE2 H 1 3.03 0.01 . 1 . . . . . . . . . 4459 1 640 . 1 1 87 87 LYS HE3 H 1 3.03 0.01 . 1 . . . . . . . . . 4459 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants _Coupling_constant_list.Entry_ID 4459 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $cond_1 _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details ; 3JHNHA coupling constants were measured according to Wang, Y., Nip, A. M. and Wishart, D.S. (1997) J. Biomol. NMR 10, 373-382 ; _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 experiment_1 1 $sample_1 . 4459 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 PHE H H 1 . . 1 1 2 2 PHE HA H 1 . 6.1 . . 0.5 . . . . . . . . . . . . . 4459 1 2 3JHNHA . 1 1 3 3 LYS H H 1 . . 1 1 3 3 LYS HA H 1 . 10.4 . . 0.5 . . . . . . . . . . . . . 4459 1 3 3JHNHA . 1 1 4 4 VAL H H 1 . . 1 1 4 4 VAL HA H 1 . 9.4 . . 0.5 . . . . . . . . . . . . . 4459 1 4 3JHNHA . 1 1 5 5 TYR H H 1 . . 1 1 5 5 TYR HA H 1 . 9 . . 0.5 . . . . . . . . . . . . . 4459 1 5 3JHNHA . 1 1 7 7 TYR H H 1 . . 1 1 7 7 TYR HA H 1 . 9.6 . . 0.5 . . . . . . . . . . . . . 4459 1 6 3JHNHA . 1 1 10 10 ASN H H 1 . . 1 1 10 10 ASN HA H 1 . 4.1 . . 0.5 . . . . . . . . . . . . . 4459 1 7 3JHNHA . 1 1 11 11 ILE H H 1 . . 1 1 11 11 ILE HA H 1 . 8.2 . . 0.5 . . . . . . . . . . . . . 4459 1 8 3JHNHA . 1 1 12 12 HIS H H 1 . . 1 1 12 12 HIS HA H 1 . 4.6 . . 0.5 . . . . . . . . . . . . . 4459 1 9 3JHNHA . 1 1 13 13 LYS H H 1 . . 1 1 13 13 LYS HA H 1 . 4.4 . . 0.5 . . . . . . . . . . . . . 4459 1 10 3JHNHA . 1 1 15 15 VAL H H 1 . . 1 1 15 15 VAL HA H 1 . 5.5 . . 0.5 . . . . . . . . . . . . . 4459 1 11 3JHNHA . 1 1 16 16 TYR H H 1 . . 1 1 16 16 TYR HA H 1 . 5.8 . . 0.5 . . . . . . . . . . . . . 4459 1 12 3JHNHA . 1 1 17 17 CYS H H 1 . . 1 1 17 17 CYS HA H 1 . 5.2 . . 0.5 . . . . . . . . . . . . . 4459 1 13 3JHNHA . 1 1 19 19 ASN H H 1 . . 1 1 19 19 ASN HA H 1 . 4.6 . . 0.5 . . . . . . . . . . . . . 4459 1 14 3JHNHA . 1 1 20 20 ALA H H 1 . . 1 1 20 20 ALA HA H 1 . 4 . . 0.5 . . . . . . . . . . . . . 4459 1 15 3JHNHA . 1 1 21 21 LYS H H 1 . . 1 1 21 21 LYS HA H 1 . 4.9 . . 0.5 . . . . . . . . . . . . . 4459 1 16 3JHNHA . 1 1 22 22 ARG H H 1 . . 1 1 22 22 ARG HA H 1 . 3.5 . . 0.5 . . . . . . . . . . . . . 4459 1 17 3JHNHA . 1 1 23 23 LEU H H 1 . . 1 1 23 23 LEU HA H 1 . 3.8 . . 0.5 . . . . . . . . . . . . . 4459 1 18 3JHNHA . 1 1 24 24 LEU H H 1 . . 1 1 24 24 LEU HA H 1 . 4.5 . . 0.5 . . . . . . . . . . . . . 4459 1 19 3JHNHA . 1 1 25 25 THR H H 1 . . 1 1 25 25 THR HA H 1 . 4.8 . . 0.5 . . . . . . . . . . . . . 4459 1 20 3JHNHA . 1 1 26 26 VAL H H 1 . . 1 1 26 26 VAL HA H 1 . 4.7 . . 0.5 . . . . . . . . . . . . . 4459 1 21 3JHNHA . 1 1 27 27 LYS H H 1 . . 1 1 27 27 LYS HA H 1 . 6.5 . . 0.5 . . . . . . . . . . . . . 4459 1 22 3JHNHA . 1 1 29 29 GLN H H 1 . . 1 1 29 29 GLN HA H 1 . 8.6 . . 0.5 . . . . . . . . . . . . . 4459 1 23 3JHNHA . 1 1 31 31 PHE H H 1 . . 1 1 31 31 PHE HA H 1 . 7.1 . . 0.5 . . . . . . . . . . . . . 4459 1 24 3JHNHA . 1 1 32 32 GLU H H 1 . . 1 1 32 32 GLU HA H 1 . 9.9 . . 0.5 . . . . . . . . . . . . . 4459 1 25 3JHNHA . 1 1 33 33 PHE H H 1 . . 1 1 33 33 PHE HA H 1 . 8.5 . . 0.5 . . . . . . . . . . . . . 4459 1 26 3JHNHA . 1 1 34 34 ILE H H 1 . . 1 1 34 34 ILE HA H 1 . 9.2 . . 0.5 . . . . . . . . . . . . . 4459 1 27 3JHNHA . 1 1 35 35 ASN H H 1 . . 1 1 35 35 ASN HA H 1 . 6.4 . . 0.5 . . . . . . . . . . . . . 4459 1 28 3JHNHA . 1 1 36 36 ILE H H 1 . . 1 1 36 36 ILE HA H 1 . 7.3 . . 0.5 . . . . . . . . . . . . . 4459 1 29 3JHNHA . 1 1 37 37 MET H H 1 . . 1 1 37 37 MET HA H 1 . 8.5 . . 0.5 . . . . . . . . . . . . . 4459 1 30 3JHNHA . 1 1 39 39 GLU H H 1 . . 1 1 39 39 GLU HA H 1 . 6.6 . . 0.5 . . . . . . . . . . . . . 4459 1 31 3JHNHA . 1 1 40 40 LYS H H 1 . . 1 1 40 40 LYS HA H 1 . 3.6 . . 0.5 . . . . . . . . . . . . . 4459 1 32 3JHNHA . 1 1 42 42 VAL H H 1 . . 1 1 42 42 VAL HA H 1 . 9.3 . . 0.5 . . . . . . . . . . . . . 4459 1 33 3JHNHA . 1 1 43 43 PHE H H 1 . . 1 1 43 43 PHE HA H 1 . 6.1 . . 0.5 . . . . . . . . . . . . . 4459 1 34 3JHNHA . 1 1 44 44 ASP H H 1 . . 1 1 44 44 ASP HA H 1 . 5.8 . . 0.5 . . . . . . . . . . . . . 4459 1 35 3JHNHA . 1 1 46 46 GLU H H 1 . . 1 1 46 46 GLU HA H 1 . 3.7 . . 0.5 . . . . . . . . . . . . . 4459 1 36 3JHNHA . 1 1 47 47 LYS H H 1 . . 1 1 47 47 LYS HA H 1 . 6.7 . . 0.5 . . . . . . . . . . . . . 4459 1 37 3JHNHA . 1 1 48 48 ILE H H 1 . . 1 1 48 48 ILE HA H 1 . 5.3 . . 0.5 . . . . . . . . . . . . . 4459 1 38 3JHNHA . 1 1 49 49 ALA H H 1 . . 1 1 49 49 ALA HA H 1 . 4.6 . . 0.5 . . . . . . . . . . . . . 4459 1 39 3JHNHA . 1 1 50 50 GLU H H 1 . . 1 1 50 50 GLU HA H 1 . 5 . . 0.5 . . . . . . . . . . . . . 4459 1 40 3JHNHA . 1 1 51 51 LEU H H 1 . . 1 1 51 51 LEU HA H 1 . 5 . . 0.5 . . . . . . . . . . . . . 4459 1 41 3JHNHA . 1 1 52 52 LEU H H 1 . . 1 1 52 52 LEU HA H 1 . 4.3 . . 0.5 . . . . . . . . . . . . . 4459 1 42 3JHNHA . 1 1 53 53 THR H H 1 . . 1 1 53 53 THR HA H 1 . 3.2 . . 0.5 . . . . . . . . . . . . . 4459 1 43 3JHNHA . 1 1 54 54 LYS H H 1 . . 1 1 54 54 LYS HA H 1 . 4.9 . . 0.5 . . . . . . . . . . . . . 4459 1 44 3JHNHA . 1 1 55 55 LEU H H 1 . . 1 1 55 55 LEU HA H 1 . 7 . . 0.5 . . . . . . . . . . . . . 4459 1 45 3JHNHA . 1 1 57 57 ARG H H 1 . . 1 1 57 57 ARG HA H 1 . 8.2 . . 0.5 . . . . . . . . . . . . . 4459 1 46 3JHNHA . 1 1 58 58 ASP H H 1 . . 1 1 58 58 ASP HA H 1 . 7.1 . . 0.5 . . . . . . . . . . . . . 4459 1 47 3JHNHA . 1 1 59 59 THR H H 1 . . 1 1 59 59 THR HA H 1 . 7.6 . . 0.5 . . . . . . . . . . . . . 4459 1 48 3JHNHA . 1 1 60 60 GLN H H 1 . . 1 1 60 60 GLN HA H 1 . 7.1 . . 0.5 . . . . . . . . . . . . . 4459 1 49 3JHNHA . 1 1 61 61 ILE H H 1 . . 1 1 61 61 ILE HA H 1 . 4.4 . . 0.5 . . . . . . . . . . . . . 4459 1 50 3JHNHA . 1 1 63 63 LEU H H 1 . . 1 1 63 63 LEU HA H 1 . 5.6 . . 0.5 . . . . . . . . . . . . . 4459 1 51 3JHNHA . 1 1 64 64 THR H H 1 . . 1 1 64 64 THR HA H 1 . 7.9 . . 0.5 . . . . . . . . . . . . . 4459 1 52 3JHNHA . 1 1 65 65 MET H H 1 . . 1 1 65 65 MET HA H 1 . 9.8 . . 0.5 . . . . . . . . . . . . . 4459 1 53 3JHNHA . 1 1 67 67 GLN H H 1 . . 1 1 67 67 GLN HA H 1 . 9.3 . . 0.5 . . . . . . . . . . . . . 4459 1 54 3JHNHA . 1 1 68 68 VAL H H 1 . . 1 1 68 68 VAL HA H 1 . 7.8 . . 0.5 . . . . . . . . . . . . . 4459 1 55 3JHNHA . 1 1 69 69 PHE H H 1 . . 1 1 69 69 PHE HA H 1 . 7.7 . . 0.5 . . . . . . . . . . . . . 4459 1 56 3JHNHA . 1 1 70 70 ALA H H 1 . . 1 1 70 70 ALA HA H 1 . 4.8 . . 0.5 . . . . . . . . . . . . . 4459 1 57 3JHNHA . 1 1 72 72 ASP H H 1 . . 1 1 72 72 ASP HA H 1 . 5.7 . . 0.5 . . . . . . . . . . . . . 4459 1 58 3JHNHA . 1 1 74 74 SER H H 1 . . 1 1 74 74 SER HA H 1 . 5 . . 0.5 . . . . . . . . . . . . . 4459 1 59 3JHNHA . 1 1 75 75 HIS H H 1 . . 1 1 75 75 HIS HA H 1 . 4.1 . . 0.5 . . . . . . . . . . . . . 4459 1 60 3JHNHA . 1 1 76 76 ILE H H 1 . . 1 1 76 76 ILE HA H 1 . 7.5 . . 0.5 . . . . . . . . . . . . . 4459 1 61 3JHNHA . 1 1 79 79 PHE H H 1 . . 1 1 79 79 PHE HA H 1 . 5.1 . . 0.5 . . . . . . . . . . . . . 4459 1 62 3JHNHA . 1 1 80 80 ASP H H 1 . . 1 1 80 80 ASP HA H 1 . 3.9 . . 0.5 . . . . . . . . . . . . . 4459 1 63 3JHNHA . 1 1 81 81 GLN H H 1 . . 1 1 81 81 GLN HA H 1 . 5.9 . . 0.5 . . . . . . . . . . . . . 4459 1 64 3JHNHA . 1 1 84 84 GLU H H 1 . . 1 1 84 84 GLU HA H 1 . 4.7 . . 0.5 . . . . . . . . . . . . . 4459 1 65 3JHNHA . 1 1 85 85 TYR H H 1 . . 1 1 85 85 TYR HA H 1 . 4.1 . . 0.5 . . . . . . . . . . . . . 4459 1 66 3JHNHA . 1 1 86 86 PHE H H 1 . . 1 1 86 86 PHE HA H 1 . 6.8 . . 0.5 . . . . . . . . . . . . . 4459 1 stop_ save_