data_4784 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4784 _Entry.Title ; 1H and 15N chemical shift assignments and interproton 3JHNHA coupling constants of the DNA-binding domain of the tyrosine repressor from Haemophilus influenzae, a transcription factor that belongs to the prokaryotic NtrC superfamily ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-07-13 _Entry.Accession_date 2000-07-13 _Entry.Last_release_date 2001-07-17 _Entry.Original_release_date 2001-07-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yunjun Wang . Y. . 4784 2 Shimin Zhao . S. . 4784 3 Ronald Somerville . L. . 4784 4 Oleg Jardetzky . O. . 4784 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4784 coupling_constants 1 4784 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 407 4784 '15N chemical shifts' 63 4784 'coupling constants' 34 4784 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 . . 2001-07-17 2000-07-13 original author . 4784 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4784 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21243163 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of the DNA-binding Domain of the TyrR Protein of Haemophilus influenzae ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein Science' _Citation.Journal_volume 10 _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 592 _Citation.Page_last 598 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yunjun Wang . Y. . 4784 1 2 Shimin Zhao . S. . 4784 1 3 Ronald Somerville . L. . 4784 1 4 Oleg Jardetzky . O. . 4784 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Tyr repressor' 4784 1 NMR 4784 1 'DNA-binding domain' 4784 1 'Haemophilus influenzae' 4784 1 Helix-turn-helix 4784 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TyrR _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TyrR _Assembly.Entry_ID 4784 _Assembly.ID 1 _Assembly.Name 'Tyrosine repressor' _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 'not present' _Assembly.Molecular_mass 6878 _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 4784 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 'Tyr repressor DNA binding domain' 1 $TyrR(258-318) . . . native . . . . . 4784 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 . SWISS-PROT P44694 . 'TyrR Haein' . . . . 4784 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Tyrosine repressor' system 4784 1 TyrR abbreviation 4784 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TyrR(258-318) _Entity.Sf_category entity _Entity.Sf_framecode TyrR(258-318) _Entity.Entry_ID 4784 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name repressor _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 ; SAVISLDEFENKTLDEIIGF YEAQVLKLFYAEYPSTRKLA QRLGVSHTAIANKLKQYGIG K ; _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 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 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 1G2H . "Solution Structure Of The Dna-Binding Domain Of The Tyrr Protein Of Haemophilus Influenzae" . . . . . 100.00 61 100.00 100.00 3.55e-35 . . . . 4784 1 2 no EMBL CBW28709 . "transcriptional regulatory protein TyrR [Haemophilus influenzae 10810]" . . . . . 100.00 318 100.00 100.00 9.91e-33 . . . . 4784 1 3 no EMBL CBY81959 . "Transcriptional regulatory protein TyrR [Haemophilus influenzae F3031]" . . . . . 100.00 318 100.00 100.00 1.07e-32 . . . . 4784 1 4 no EMBL CBY86469 . "Transcriptional regulatory protein TyrR [Haemophilus influenzae F3047]" . . . . . 100.00 318 98.36 98.36 4.05e-32 . . . . 4784 1 5 no GB AAC22069 . "transcriptional regulatory protein (tyrR) [Haemophilus influenzae Rd KW20]" . . . . . 100.00 318 100.00 100.00 9.91e-33 . . . . 4784 1 6 no GB ADO80156 . "Tyrosine repressor protein TyrR [Haemophilus influenzae R2866]" . . . . . 100.00 318 100.00 100.00 1.11e-32 . . . . 4784 1 7 no GB ADO95632 . "Tyrosine repressor protein TyrR [Haemophilus influenzae R2846]" . . . . . 100.00 318 100.00 100.00 1.06e-32 . . . . 4784 1 8 no GB AIB45125 . "Transcriptional repressor protein TyrR [Haemophilus influenzae CGSHiCZ412602]" . . . . . 100.00 318 100.00 100.00 1.17e-32 . . . . 4784 1 9 no GB EDJ91589 . "transcriptional regulatory protein [Haemophilus influenzae R3021]" . . . . . 100.00 318 100.00 100.00 1.08e-32 . . . . 4784 1 10 no REF NP_438572 . "transcriptional regulatory protein [Haemophilus influenzae Rd KW20]" . . . . . 100.00 318 100.00 100.00 9.91e-33 . . . . 4784 1 11 no REF WP_005630049 . "transcriptional regulator [Haemophilus haemolyticus]" . . . . . 100.00 318 98.36 98.36 2.12e-31 . . . . 4784 1 12 no REF WP_005634169 . "transcriptional regulator [Haemophilus haemolyticus]" . . . . . 100.00 318 98.36 98.36 1.83e-31 . . . . 4784 1 13 no REF WP_005652170 . "transcriptional regulator [Haemophilus influenzae]" . . . . . 100.00 318 100.00 100.00 1.08e-32 . . . . 4784 1 14 no REF WP_005656417 . "transcriptional regulator [Haemophilus influenzae]" . . . . . 100.00 318 100.00 100.00 1.02e-32 . . . . 4784 1 15 no SP P44694 . "RecName: Full=Transcriptional regulatory protein TyrR [Haemophilus influenzae Rd KW20]" . . . . . 100.00 318 100.00 100.00 9.91e-33 . . . . 4784 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID repressor common 4784 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 . SER . 4784 1 2 . ALA . 4784 1 3 . VAL . 4784 1 4 . ILE . 4784 1 5 . SER . 4784 1 6 . LEU . 4784 1 7 . ASP . 4784 1 8 . GLU . 4784 1 9 . PHE . 4784 1 10 . GLU . 4784 1 11 . ASN . 4784 1 12 . LYS . 4784 1 13 . THR . 4784 1 14 . LEU . 4784 1 15 . ASP . 4784 1 16 . GLU . 4784 1 17 . ILE . 4784 1 18 . ILE . 4784 1 19 . GLY . 4784 1 20 . PHE . 4784 1 21 . TYR . 4784 1 22 . GLU . 4784 1 23 . ALA . 4784 1 24 . GLN . 4784 1 25 . VAL . 4784 1 26 . LEU . 4784 1 27 . LYS . 4784 1 28 . LEU . 4784 1 29 . PHE . 4784 1 30 . TYR . 4784 1 31 . ALA . 4784 1 32 . GLU . 4784 1 33 . TYR . 4784 1 34 . PRO . 4784 1 35 . SER . 4784 1 36 . THR . 4784 1 37 . ARG . 4784 1 38 . LYS . 4784 1 39 . LEU . 4784 1 40 . ALA . 4784 1 41 . GLN . 4784 1 42 . ARG . 4784 1 43 . LEU . 4784 1 44 . GLY . 4784 1 45 . VAL . 4784 1 46 . SER . 4784 1 47 . HIS . 4784 1 48 . THR . 4784 1 49 . ALA . 4784 1 50 . ILE . 4784 1 51 . ALA . 4784 1 52 . ASN . 4784 1 53 . LYS . 4784 1 54 . LEU . 4784 1 55 . LYS . 4784 1 56 . GLN . 4784 1 57 . TYR . 4784 1 58 . GLY . 4784 1 59 . ILE . 4784 1 60 . GLY . 4784 1 61 . LYS . 4784 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 . SER 1 1 4784 1 . ALA 2 2 4784 1 . VAL 3 3 4784 1 . ILE 4 4 4784 1 . SER 5 5 4784 1 . LEU 6 6 4784 1 . ASP 7 7 4784 1 . GLU 8 8 4784 1 . PHE 9 9 4784 1 . GLU 10 10 4784 1 . ASN 11 11 4784 1 . LYS 12 12 4784 1 . THR 13 13 4784 1 . LEU 14 14 4784 1 . ASP 15 15 4784 1 . GLU 16 16 4784 1 . ILE 17 17 4784 1 . ILE 18 18 4784 1 . GLY 19 19 4784 1 . PHE 20 20 4784 1 . TYR 21 21 4784 1 . GLU 22 22 4784 1 . ALA 23 23 4784 1 . GLN 24 24 4784 1 . VAL 25 25 4784 1 . LEU 26 26 4784 1 . LYS 27 27 4784 1 . LEU 28 28 4784 1 . PHE 29 29 4784 1 . TYR 30 30 4784 1 . ALA 31 31 4784 1 . GLU 32 32 4784 1 . TYR 33 33 4784 1 . PRO 34 34 4784 1 . SER 35 35 4784 1 . THR 36 36 4784 1 . ARG 37 37 4784 1 . LYS 38 38 4784 1 . LEU 39 39 4784 1 . ALA 40 40 4784 1 . GLN 41 41 4784 1 . ARG 42 42 4784 1 . LEU 43 43 4784 1 . GLY 44 44 4784 1 . VAL 45 45 4784 1 . SER 46 46 4784 1 . HIS 47 47 4784 1 . THR 48 48 4784 1 . ALA 49 49 4784 1 . ILE 50 50 4784 1 . ALA 51 51 4784 1 . ASN 52 52 4784 1 . LYS 53 53 4784 1 . LEU 54 54 4784 1 . LYS 55 55 4784 1 . GLN 56 56 4784 1 . TYR 57 57 4784 1 . GLY 58 58 4784 1 . ILE 59 59 4784 1 . GLY 60 60 4784 1 . LYS 61 61 4784 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 4784 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $TyrR(258-318) . 727 . . 'Haemophilus influenzae' 'Haemophilus influenzae' . . Eubacteria . Haemophilus influenzae . . . . . . . . . . . . . . . . . . . . . 4784 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 4784 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $TyrR(258-318) . 'recombinant technology' 'Escherichia coli' 'E. Coli' . . Escherichia coli . . . . . . BL21 . . . . . . plasmid . . pZZ257 . . . . . . 4784 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4784 _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 repressor [U-15N] . . 1 $TyrR(258-318) . . 2.0 . . mM . . . . 4784 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 4784 _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 6.5 0.1 n/a 4784 1 temperature 298 0.1 K 4784 1 stop_ save_ ############################# # Purity of the molecules # ############################# save_molecule_purity_list _Entity_purity_list.Sf_category molecule_purity _Entity_purity_list.Sf_framecode molecule_purity_list _Entity_purity_list.Entry_ID 4784 _Entity_purity_list.ID 1 _Entity_purity_list.Details . loop_ _Entity_purity.ID _Entity_purity.Sample_ID _Entity_purity.Sample_label _Entity_purity.Entity_ID _Entity_purity.Entity_label _Entity_purity.Val _Entity_purity.Val_units _Entity_purity.Measurement_method _Entity_purity.Details _Entity_purity.Entry_ID _Entity_purity.Entity_purity_list_ID 1 1 $sample_1 1 $TyrR(258-318) 95 % 'SDS gel and mass spectrometry' . 4784 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4784 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4784 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian 'Unity plus' . 800 . . . 4784 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 4784 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4784 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct . . . . . . . . . . 4784 1 N 15 . . . . . . ppm . . . . . . . . . . . . . 4784 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 4784 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4784 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ALA H H 1 8.77 0.02 . 1 . . . . . . . . 4784 1 2 . 1 1 2 2 ALA HA H 1 4.49 0.02 . 1 . . . . . . . . 4784 1 3 . 1 1 2 2 ALA HB1 H 1 1.47 0.02 . 1 . . . . . . . . 4784 1 4 . 1 1 2 2 ALA HB2 H 1 1.47 0.02 . 1 . . . . . . . . 4784 1 5 . 1 1 2 2 ALA HB3 H 1 1.47 0.02 . 1 . . . . . . . . 4784 1 6 . 1 1 2 2 ALA N N 15 124.75 0.02 . 1 . . . . . . . . 4784 1 7 . 1 1 3 3 VAL H H 1 8.32 0.02 . 1 . . . . . . . . 4784 1 8 . 1 1 3 3 VAL HA H 1 4.12 0.02 . 1 . . . . . . . . 4784 1 9 . 1 1 3 3 VAL HB H 1 2.01 0.02 . 1 . . . . . . . . 4784 1 10 . 1 1 3 3 VAL HG11 H 1 0.90 0.02 . 2 . . . . . . . . 4784 1 11 . 1 1 3 3 VAL HG12 H 1 0.90 0.02 . 2 . . . . . . . . 4784 1 12 . 1 1 3 3 VAL HG13 H 1 0.90 0.02 . 2 . . . . . . . . 4784 1 13 . 1 1 3 3 VAL HG21 H 1 0.95 0.02 . 2 . . . . . . . . 4784 1 14 . 1 1 3 3 VAL HG22 H 1 0.95 0.02 . 2 . . . . . . . . 4784 1 15 . 1 1 3 3 VAL HG23 H 1 0.95 0.02 . 2 . . . . . . . . 4784 1 16 . 1 1 3 3 VAL N N 15 121.44 0.02 . 1 . . . . . . . . 4784 1 17 . 1 1 4 4 ILE H H 1 8.19 0.02 . 1 . . . . . . . . 4784 1 18 . 1 1 4 4 ILE HA H 1 4.38 0.02 . 1 . . . . . . . . 4784 1 19 . 1 1 4 4 ILE HB H 1 1.80 0.02 . 1 . . . . . . . . 4784 1 20 . 1 1 4 4 ILE HG12 H 1 1.48 0.02 . 2 . . . . . . . . 4784 1 21 . 1 1 4 4 ILE HG13 H 1 1.14 0.02 . 2 . . . . . . . . 4784 1 22 . 1 1 4 4 ILE HG21 H 1 0.75 0.02 . 1 . . . . . . . . 4784 1 23 . 1 1 4 4 ILE HG22 H 1 0.75 0.02 . 1 . . . . . . . . 4784 1 24 . 1 1 4 4 ILE HG23 H 1 0.75 0.02 . 1 . . . . . . . . 4784 1 25 . 1 1 4 4 ILE HD11 H 1 0.89 0.02 . 1 . . . . . . . . 4784 1 26 . 1 1 4 4 ILE HD12 H 1 0.89 0.02 . 1 . . . . . . . . 4784 1 27 . 1 1 4 4 ILE HD13 H 1 0.89 0.02 . 1 . . . . . . . . 4784 1 28 . 1 1 4 4 ILE N N 15 120.51 0.02 . 1 . . . . . . . . 4784 1 29 . 1 1 5 5 SER H H 1 7.91 0.02 . 1 . . . . . . . . 4784 1 30 . 1 1 5 5 SER HA H 1 4.60 0.02 . 1 . . . . . . . . 4784 1 31 . 1 1 5 5 SER HB2 H 1 3.66 0.02 . 2 . . . . . . . . 4784 1 32 . 1 1 5 5 SER HB3 H 1 3.82 0.02 . 2 . . . . . . . . 4784 1 33 . 1 1 5 5 SER N N 15 113.81 0.02 . 1 . . . . . . . . 4784 1 34 . 1 1 6 6 LEU H H 1 8.80 0.02 . 1 . . . . . . . . 4784 1 35 . 1 1 6 6 LEU HA H 1 3.93 0.02 . 1 . . . . . . . . 4784 1 36 . 1 1 6 6 LEU HB2 H 1 1.61 0.02 . 2 . . . . . . . . 4784 1 37 . 1 1 6 6 LEU HG H 1 1.44 0.02 . 1 . . . . . . . . 4784 1 38 . 1 1 6 6 LEU HD11 H 1 0.55 0.02 . 2 . . . . . . . . 4784 1 39 . 1 1 6 6 LEU HD12 H 1 0.55 0.02 . 2 . . . . . . . . 4784 1 40 . 1 1 6 6 LEU HD13 H 1 0.55 0.02 . 2 . . . . . . . . 4784 1 41 . 1 1 6 6 LEU HD21 H 1 0.22 0.02 . 2 . . . . . . . . 4784 1 42 . 1 1 6 6 LEU HD22 H 1 0.22 0.02 . 2 . . . . . . . . 4784 1 43 . 1 1 6 6 LEU HD23 H 1 0.22 0.02 . 2 . . . . . . . . 4784 1 44 . 1 1 6 6 LEU N N 15 122.82 0.02 . 1 . . . . . . . . 4784 1 45 . 1 1 7 7 ASP H H 1 8.26 0.02 . 1 . . . . . . . . 4784 1 46 . 1 1 7 7 ASP HA H 1 4.27 0.02 . 1 . . . . . . . . 4784 1 47 . 1 1 7 7 ASP HB2 H 1 2.62 0.02 . 1 . . . . . . . . 4784 1 48 . 1 1 7 7 ASP HB3 H 1 2.53 0.02 . 1 . . . . . . . . 4784 1 49 . 1 1 7 7 ASP N N 15 119.35 0.02 . 1 . . . . . . . . 4784 1 50 . 1 1 8 8 GLU H H 1 7.42 0.02 . 1 . . . . . . . . 4784 1 51 . 1 1 8 8 GLU HA H 1 4.02 0.02 . 1 . . . . . . . . 4784 1 52 . 1 1 8 8 GLU HB2 H 1 1.81 0.02 . 2 . . . . . . . . 4784 1 53 . 1 1 8 8 GLU HB3 H 1 1.72 0.02 . 2 . . . . . . . . 4784 1 54 . 1 1 8 8 GLU HG2 H 1 1.94 0.02 . 2 . . . . . . . . 4784 1 55 . 1 1 8 8 GLU HG3 H 1 2.20 0.02 . 2 . . . . . . . . 4784 1 56 . 1 1 8 8 GLU N N 15 117.81 0.02 . 1 . . . . . . . . 4784 1 57 . 1 1 9 9 PHE H H 1 7.40 0.02 . 1 . . . . . . . . 4784 1 58 . 1 1 9 9 PHE HA H 1 4.90 0.02 . 1 . . . . . . . . 4784 1 59 . 1 1 9 9 PHE HB2 H 1 3.81 0.02 . 1 . . . . . . . . 4784 1 60 . 1 1 9 9 PHE HB3 H 1 3.00 0.02 . 1 . . . . . . . . 4784 1 61 . 1 1 9 9 PHE HD1 H 1 7.17 0.02 . 1 . . . . . . . . 4784 1 62 . 1 1 9 9 PHE HD2 H 1 7.17 0.02 . 1 . . . . . . . . 4784 1 63 . 1 1 9 9 PHE HE1 H 1 7.27 0.02 . 1 . . . . . . . . 4784 1 64 . 1 1 9 9 PHE HE2 H 1 7.27 0.02 . 1 . . . . . . . . 4784 1 65 . 1 1 9 9 PHE HZ H 1 7.25 0.02 . 1 . . . . . . . . 4784 1 66 . 1 1 9 9 PHE N N 15 116.27 0.02 . 1 . . . . . . . . 4784 1 67 . 1 1 10 10 GLU H H 1 7.34 0.02 . 1 . . . . . . . . 4784 1 68 . 1 1 10 10 GLU HA H 1 4.08 0.02 . 1 . . . . . . . . 4784 1 69 . 1 1 10 10 GLU HB2 H 1 1.99 0.02 . 2 . . . . . . . . 4784 1 70 . 1 1 10 10 GLU HG2 H 1 2.10 0.02 . 2 . . . . . . . . 4784 1 71 . 1 1 10 10 GLU HG3 H 1 2.34 0.02 . 2 . . . . . . . . 4784 1 72 . 1 1 10 10 GLU N N 15 122.82 0.02 . 1 . . . . . . . . 4784 1 73 . 1 1 11 11 ASN H H 1 9.14 0.02 . 1 . . . . . . . . 4784 1 74 . 1 1 11 11 ASN HA H 1 4.44 0.02 . 1 . . . . . . . . 4784 1 75 . 1 1 11 11 ASN HB2 H 1 3.05 0.02 . 1 . . . . . . . . 4784 1 76 . 1 1 11 11 ASN HB3 H 1 3.14 0.02 . 1 . . . . . . . . 4784 1 77 . 1 1 11 11 ASN HD21 H 1 7.69 0.02 . 2 . . . . . . . . 4784 1 78 . 1 1 11 11 ASN HD22 H 1 7.02 0.02 . 2 . . . . . . . . 4784 1 79 . 1 1 11 11 ASN N N 15 117.81 0.02 . 1 . . . . . . . . 4784 1 80 . 1 1 11 11 ASN ND2 N 15 114.73 0.02 . 1 . . . . . . . . 4784 1 81 . 1 1 12 12 LYS H H 1 7.87 0.02 . 1 . . . . . . . . 4784 1 82 . 1 1 12 12 LYS HA H 1 4.97 0.02 . 1 . . . . . . . . 4784 1 83 . 1 1 12 12 LYS HB2 H 1 1.94 0.02 . 1 . . . . . . . . 4784 1 84 . 1 1 12 12 LYS HB3 H 1 1.88 0.02 . 1 . . . . . . . . 4784 1 85 . 1 1 12 12 LYS HG2 H 1 1.65 0.02 . 2 . . . . . . . . 4784 1 86 . 1 1 12 12 LYS HG3 H 1 1.53 0.02 . 2 . . . . . . . . 4784 1 87 . 1 1 12 12 LYS HD2 H 1 1.40 0.02 . 2 . . . . . . . . 4784 1 88 . 1 1 12 12 LYS HD3 H 1 1.31 0.02 . 2 . . . . . . . . 4784 1 89 . 1 1 12 12 LYS N N 15 117.42 0.02 . 1 . . . . . . . . 4784 1 90 . 1 1 13 13 THR H H 1 8.64 0.02 . 1 . . . . . . . . 4784 1 91 . 1 1 13 13 THR HA H 1 4.80 0.02 . 1 . . . . . . . . 4784 1 92 . 1 1 13 13 THR HB H 1 4.21 0.02 . 1 . . . . . . . . 4784 1 93 . 1 1 13 13 THR HG21 H 1 1.30 0.02 . 1 . . . . . . . . 4784 1 94 . 1 1 13 13 THR HG22 H 1 1.30 0.02 . 1 . . . . . . . . 4784 1 95 . 1 1 13 13 THR HG23 H 1 1.30 0.02 . 1 . . . . . . . . 4784 1 96 . 1 1 13 13 THR N N 15 111.64 0.02 . 1 . . . . . . . . 4784 1 97 . 1 1 14 14 LEU H H 1 8.87 0.02 . 1 . . . . . . . . 4784 1 98 . 1 1 14 14 LEU HA H 1 3.98 0.02 . 1 . . . . . . . . 4784 1 99 . 1 1 14 14 LEU HB2 H 1 1.88 0.02 . 2 . . . . . . . . 4784 1 100 . 1 1 14 14 LEU HD11 H 1 0.90 0.02 . 2 . . . . . . . . 4784 1 101 . 1 1 14 14 LEU HD12 H 1 0.90 0.02 . 2 . . . . . . . . 4784 1 102 . 1 1 14 14 LEU HD13 H 1 0.90 0.02 . 2 . . . . . . . . 4784 1 103 . 1 1 14 14 LEU HD21 H 1 0.97 0.02 . 2 . . . . . . . . 4784 1 104 . 1 1 14 14 LEU HD22 H 1 0.97 0.02 . 2 . . . . . . . . 4784 1 105 . 1 1 14 14 LEU HD23 H 1 0.97 0.02 . 2 . . . . . . . . 4784 1 106 . 1 1 14 14 LEU N N 15 120.12 0.02 . 1 . . . . . . . . 4784 1 107 . 1 1 15 15 ASP H H 1 8.53 0.02 . 1 . . . . . . . . 4784 1 108 . 1 1 15 15 ASP HA H 1 4.38 0.02 . 1 . . . . . . . . 4784 1 109 . 1 1 15 15 ASP HB2 H 1 2.55 0.02 . 1 . . . . . . . . 4784 1 110 . 1 1 15 15 ASP HB3 H 1 2.64 0.02 . 1 . . . . . . . . 4784 1 111 . 1 1 15 15 ASP N N 15 115.88 0.02 . 1 . . . . . . . . 4784 1 112 . 1 1 16 16 GLU H H 1 7.58 0.02 . 1 . . . . . . . . 4784 1 113 . 1 1 16 16 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . 4784 1 114 . 1 1 16 16 GLU HB2 H 1 2.43 0.02 . 1 . . . . . . . . 4784 1 115 . 1 1 16 16 GLU HB3 H 1 2.29 0.02 . 1 . . . . . . . . 4784 1 116 . 1 1 16 16 GLU HG2 H 1 2.03 0.02 . 2 . . . . . . . . 4784 1 117 . 1 1 16 16 GLU HG3 H 1 2.18 0.02 . 2 . . . . . . . . 4784 1 118 . 1 1 16 16 GLU N N 15 120.51 0.02 . 1 . . . . . . . . 4784 1 119 . 1 1 17 17 ILE H H 1 8.44 0.02 . 1 . . . . . . . . 4784 1 120 . 1 1 17 17 ILE HA H 1 3.73 0.02 . 1 . . . . . . . . 4784 1 121 . 1 1 17 17 ILE HB H 1 1.96 0.02 . 1 . . . . . . . . 4784 1 122 . 1 1 17 17 ILE HG21 H 1 0.74 0.02 . 1 . . . . . . . . 4784 1 123 . 1 1 17 17 ILE HG22 H 1 0.74 0.02 . 1 . . . . . . . . 4784 1 124 . 1 1 17 17 ILE HG23 H 1 0.74 0.02 . 1 . . . . . . . . 4784 1 125 . 1 1 17 17 ILE HD11 H 1 0.46 0.02 . 1 . . . . . . . . 4784 1 126 . 1 1 17 17 ILE HD12 H 1 0.46 0.02 . 1 . . . . . . . . 4784 1 127 . 1 1 17 17 ILE HD13 H 1 0.46 0.02 . 1 . . . . . . . . 4784 1 128 . 1 1 17 17 ILE N N 15 122.44 0.02 . 1 . . . . . . . . 4784 1 129 . 1 1 18 18 ILE H H 1 8.85 0.02 . 1 . . . . . . . . 4784 1 130 . 1 1 18 18 ILE HA H 1 4.02 0.02 . 1 . . . . . . . . 4784 1 131 . 1 1 18 18 ILE HB H 1 2.22 0.02 . 1 . . . . . . . . 4784 1 132 . 1 1 18 18 ILE HG12 H 1 1.55 0.02 . 2 . . . . . . . . 4784 1 133 . 1 1 18 18 ILE HG13 H 1 1.77 0.02 . 2 . . . . . . . . 4784 1 134 . 1 1 18 18 ILE HG21 H 1 1.04 0.02 . 1 . . . . . . . . 4784 1 135 . 1 1 18 18 ILE HG22 H 1 1.04 0.02 . 1 . . . . . . . . 4784 1 136 . 1 1 18 18 ILE HG23 H 1 1.04 0.02 . 1 . . . . . . . . 4784 1 137 . 1 1 18 18 ILE HD11 H 1 0.82 0.02 . 1 . . . . . . . . 4784 1 138 . 1 1 18 18 ILE HD12 H 1 0.82 0.02 . 1 . . . . . . . . 4784 1 139 . 1 1 18 18 ILE HD13 H 1 0.82 0.02 . 1 . . . . . . . . 4784 1 140 . 1 1 18 18 ILE N N 15 119.74 0.02 . 1 . . . . . . . . 4784 1 141 . 1 1 19 19 GLY H H 1 8.36 0.02 . 1 . . . . . . . . 4784 1 142 . 1 1 19 19 GLY HA2 H 1 4.03 0.02 . 2 . . . . . . . . 4784 1 143 . 1 1 19 19 GLY HA3 H 1 4.20 0.02 . 2 . . . . . . . . 4784 1 144 . 1 1 19 19 GLY N N 15 108.91 0.02 . 1 . . . . . . . . 4784 1 145 . 1 1 20 20 PHE H H 1 8.16 0.02 . 1 . . . . . . . . 4784 1 146 . 1 1 20 20 PHE HA H 1 4.33 0.02 . 1 . . . . . . . . 4784 1 147 . 1 1 20 20 PHE HB2 H 1 3.42 0.02 . 1 . . . . . . . . 4784 1 148 . 1 1 20 20 PHE HB3 H 1 3.29 0.02 . 1 . . . . . . . . 4784 1 149 . 1 1 20 20 PHE HD1 H 1 7.45 0.02 . 1 . . . . . . . . 4784 1 150 . 1 1 20 20 PHE HD2 H 1 7.45 0.02 . 1 . . . . . . . . 4784 1 151 . 1 1 20 20 PHE HE1 H 1 7.42 0.02 . 1 . . . . . . . . 4784 1 152 . 1 1 20 20 PHE HE2 H 1 7.42 0.02 . 1 . . . . . . . . 4784 1 153 . 1 1 20 20 PHE N N 15 120.89 0.02 . 1 . . . . . . . . 4784 1 154 . 1 1 21 21 TYR H H 1 7.51 0.02 . 1 . . . . . . . . 4784 1 155 . 1 1 21 21 TYR HA H 1 4.05 0.02 . 1 . . . . . . . . 4784 1 156 . 1 1 21 21 TYR HB2 H 1 2.72 0.02 . 1 . . . . . . . . 4784 1 157 . 1 1 21 21 TYR HB3 H 1 2.90 0.02 . 1 . . . . . . . . 4784 1 158 . 1 1 21 21 TYR HD1 H 1 6.50 0.02 . 1 . . . . . . . . 4784 1 159 . 1 1 21 21 TYR HD2 H 1 6.50 0.02 . 1 . . . . . . . . 4784 1 160 . 1 1 21 21 TYR HE1 H 1 6.42 0.02 . 1 . . . . . . . . 4784 1 161 . 1 1 21 21 TYR HE2 H 1 6.42 0.02 . 1 . . . . . . . . 4784 1 162 . 1 1 21 21 TYR N N 15 120.12 0.02 . 1 . . . . . . . . 4784 1 163 . 1 1 22 22 GLU H H 1 9.26 0.02 . 1 . . . . . . . . 4784 1 164 . 1 1 22 22 GLU HA H 1 3.38 0.02 . 1 . . . . . . . . 4784 1 165 . 1 1 22 22 GLU HB2 H 1 2.22 0.02 . 1 . . . . . . . . 4784 1 166 . 1 1 22 22 GLU HB3 H 1 2.29 0.02 . 1 . . . . . . . . 4784 1 167 . 1 1 22 22 GLU HG2 H 1 1.99 0.02 . 2 . . . . . . . . 4784 1 168 . 1 1 22 22 GLU HG3 H 1 2.06 0.02 . 2 . . . . . . . . 4784 1 169 . 1 1 22 22 GLU N N 15 119.74 0.02 . 1 . . . . . . . . 4784 1 170 . 1 1 23 23 ALA H H 1 7.84 0.02 . 1 . . . . . . . . 4784 1 171 . 1 1 23 23 ALA HA H 1 3.18 0.02 . 1 . . . . . . . . 4784 1 172 . 1 1 23 23 ALA HB1 H 1 0.85 0.02 . 1 . . . . . . . . 4784 1 173 . 1 1 23 23 ALA HB2 H 1 0.85 0.02 . 1 . . . . . . . . 4784 1 174 . 1 1 23 23 ALA HB3 H 1 0.85 0.02 . 1 . . . . . . . . 4784 1 175 . 1 1 23 23 ALA N N 15 118.96 0.02 . 1 . . . . . . . . 4784 1 176 . 1 1 24 24 GLN H H 1 7.19 0.02 . 1 . . . . . . . . 4784 1 177 . 1 1 24 24 GLN HA H 1 3.77 0.02 . 1 . . . . . . . . 4784 1 178 . 1 1 24 24 GLN HB2 H 1 1.89 0.02 . 2 . . . . . . . . 4784 1 179 . 1 1 24 24 GLN HB3 H 1 2.00 0.02 . 2 . . . . . . . . 4784 1 180 . 1 1 24 24 GLN HG2 H 1 2.06 0.02 . 2 . . . . . . . . 4784 1 181 . 1 1 24 24 GLN HG3 H 1 2.18 0.02 . 2 . . . . . . . . 4784 1 182 . 1 1 24 24 GLN HE21 H 1 6.64 0.02 . 2 . . . . . . . . 4784 1 183 . 1 1 24 24 GLN HE22 H 1 6.91 0.02 . 2 . . . . . . . . 4784 1 184 . 1 1 24 24 GLN N N 15 116.27 0.02 . 1 . . . . . . . . 4784 1 185 . 1 1 24 24 GLN NE2 N 15 112.09 0.02 . 1 . . . . . . . . 4784 1 186 . 1 1 25 25 VAL H H 1 8.16 0.02 . 1 . . . . . . . . 4784 1 187 . 1 1 25 25 VAL HA H 1 3.30 0.02 . 1 . . . . . . . . 4784 1 188 . 1 1 25 25 VAL HB H 1 1.82 0.02 . 1 . . . . . . . . 4784 1 189 . 1 1 25 25 VAL HG11 H 1 0.62 0.02 . 1 . . . . . . . . 4784 1 190 . 1 1 25 25 VAL HG12 H 1 0.62 0.02 . 1 . . . . . . . . 4784 1 191 . 1 1 25 25 VAL HG13 H 1 0.62 0.02 . 1 . . . . . . . . 4784 1 192 . 1 1 25 25 VAL HG21 H 1 0.25 0.02 . 1 . . . . . . . . 4784 1 193 . 1 1 25 25 VAL HG22 H 1 0.25 0.02 . 1 . . . . . . . . 4784 1 194 . 1 1 25 25 VAL HG23 H 1 0.25 0.02 . 1 . . . . . . . . 4784 1 195 . 1 1 25 25 VAL N N 15 120.51 0.02 . 1 . . . . . . . . 4784 1 196 . 1 1 26 26 LEU H H 1 8.72 0.02 . 1 . . . . . . . . 4784 1 197 . 1 1 26 26 LEU HA H 1 4.08 0.02 . 1 . . . . . . . . 4784 1 198 . 1 1 26 26 LEU HB2 H 1 1.15 0.02 . 2 . . . . . . . . 4784 1 199 . 1 1 26 26 LEU HG H 1 1.83 0.02 . 1 . . . . . . . . 4784 1 200 . 1 1 26 26 LEU HD11 H 1 0.84 0.02 . 2 . . . . . . . . 4784 1 201 . 1 1 26 26 LEU HD12 H 1 0.84 0.02 . 2 . . . . . . . . 4784 1 202 . 1 1 26 26 LEU HD13 H 1 0.84 0.02 . 2 . . . . . . . . 4784 1 203 . 1 1 26 26 LEU HD21 H 1 0.72 0.02 . 2 . . . . . . . . 4784 1 204 . 1 1 26 26 LEU HD22 H 1 0.72 0.02 . 2 . . . . . . . . 4784 1 205 . 1 1 26 26 LEU HD23 H 1 0.72 0.02 . 2 . . . . . . . . 4784 1 206 . 1 1 26 26 LEU N N 15 118.22 0.02 . 1 . . . . . . . . 4784 1 207 . 1 1 27 27 LYS H H 1 8.17 0.02 . 1 . . . . . . . . 4784 1 208 . 1 1 27 27 LYS HA H 1 3.89 0.02 . 1 . . . . . . . . 4784 1 209 . 1 1 27 27 LYS HB2 H 1 1.88 0.02 . 2 . . . . . . . . 4784 1 210 . 1 1 27 27 LYS N N 15 120.12 0.02 . 1 . . . . . . . . 4784 1 211 . 1 1 28 28 LEU H H 1 7.51 0.02 . 1 . . . . . . . . 4784 1 212 . 1 1 28 28 LEU HA H 1 4.13 0.02 . 1 . . . . . . . . 4784 1 213 . 1 1 28 28 LEU HB2 H 1 1.70 0.02 . 2 . . . . . . . . 4784 1 214 . 1 1 28 28 LEU HB3 H 1 1.75 0.02 . 2 . . . . . . . . 4784 1 215 . 1 1 28 28 LEU HG H 1 1.50 0.02 . 1 . . . . . . . . 4784 1 216 . 1 1 28 28 LEU HD11 H 1 0.74 0.02 . 2 . . . . . . . . 4784 1 217 . 1 1 28 28 LEU HD12 H 1 0.74 0.02 . 2 . . . . . . . . 4784 1 218 . 1 1 28 28 LEU HD13 H 1 0.74 0.02 . 2 . . . . . . . . 4784 1 219 . 1 1 28 28 LEU HD21 H 1 0.82 0.02 . 2 . . . . . . . . 4784 1 220 . 1 1 28 28 LEU HD22 H 1 0.82 0.02 . 2 . . . . . . . . 4784 1 221 . 1 1 28 28 LEU HD23 H 1 0.82 0.02 . 2 . . . . . . . . 4784 1 222 . 1 1 28 28 LEU N N 15 120.12 0.02 . 1 . . . . . . . . 4784 1 223 . 1 1 29 29 PHE H H 1 8.50 0.02 . 1 . . . . . . . . 4784 1 224 . 1 1 29 29 PHE HA H 1 4.22 0.02 . 1 . . . . . . . . 4784 1 225 . 1 1 29 29 PHE HB2 H 1 2.96 0.02 . 1 . . . . . . . . 4784 1 226 . 1 1 29 29 PHE HB3 H 1 3.14 0.02 . 1 . . . . . . . . 4784 1 227 . 1 1 29 29 PHE HD1 H 1 7.35 0.02 . 1 . . . . . . . . 4784 1 228 . 1 1 29 29 PHE HD2 H 1 7.35 0.02 . 1 . . . . . . . . 4784 1 229 . 1 1 29 29 PHE HE1 H 1 7.08 0.02 . 1 . . . . . . . . 4784 1 230 . 1 1 29 29 PHE HE2 H 1 7.08 0.02 . 1 . . . . . . . . 4784 1 231 . 1 1 29 29 PHE N N 15 116.65 0.02 . 1 . . . . . . . . 4784 1 232 . 1 1 30 30 TYR H H 1 9.23 0.02 . 1 . . . . . . . . 4784 1 233 . 1 1 30 30 TYR HA H 1 4.31 0.02 . 1 . . . . . . . . 4784 1 234 . 1 1 30 30 TYR HB2 H 1 3.08 0.02 . 1 . . . . . . . . 4784 1 235 . 1 1 30 30 TYR HB3 H 1 2.93 0.02 . 1 . . . . . . . . 4784 1 236 . 1 1 30 30 TYR HD1 H 1 7.02 0.02 . 1 . . . . . . . . 4784 1 237 . 1 1 30 30 TYR HD2 H 1 7.02 0.02 . 1 . . . . . . . . 4784 1 238 . 1 1 30 30 TYR HE1 H 1 6.69 0.02 . 1 . . . . . . . . 4784 1 239 . 1 1 30 30 TYR HE2 H 1 6.69 0.02 . 1 . . . . . . . . 4784 1 240 . 1 1 30 30 TYR N N 15 121.28 0.02 . 1 . . . . . . . . 4784 1 241 . 1 1 31 31 ALA H H 1 7.12 0.02 . 1 . . . . . . . . 4784 1 242 . 1 1 31 31 ALA HA H 1 3.99 0.02 . 1 . . . . . . . . 4784 1 243 . 1 1 31 31 ALA HB1 H 1 1.52 0.02 . 1 . . . . . . . . 4784 1 244 . 1 1 31 31 ALA HB2 H 1 1.52 0.02 . 1 . . . . . . . . 4784 1 245 . 1 1 31 31 ALA HB3 H 1 1.52 0.02 . 1 . . . . . . . . 4784 1 246 . 1 1 31 31 ALA N N 15 116.27 0.02 . 1 . . . . . . . . 4784 1 247 . 1 1 32 32 GLU H H 1 6.99 0.02 . 1 . . . . . . . . 4784 1 248 . 1 1 32 32 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . 4784 1 249 . 1 1 32 32 GLU HB2 H 1 1.78 0.02 . 2 . . . . . . . . 4784 1 250 . 1 1 32 32 GLU HG2 H 1 2.00 0.02 . 2 . . . . . . . . 4784 1 251 . 1 1 32 32 GLU N N 15 115.48 0.02 . 1 . . . . . . . . 4784 1 252 . 1 1 33 33 TYR H H 1 8.19 0.02 . 1 . . . . . . . . 4784 1 253 . 1 1 33 33 TYR HA H 1 4.80 0.02 . 1 . . . . . . . . 4784 1 254 . 1 1 33 33 TYR HB2 H 1 3.15 0.02 . 1 . . . . . . . . 4784 1 255 . 1 1 33 33 TYR HB3 H 1 2.62 0.02 . 1 . . . . . . . . 4784 1 256 . 1 1 33 33 TYR HD1 H 1 7.35 0.02 . 1 . . . . . . . . 4784 1 257 . 1 1 33 33 TYR HD2 H 1 7.35 0.02 . 1 . . . . . . . . 4784 1 258 . 1 1 33 33 TYR HE1 H 1 6.93 0.02 . 1 . . . . . . . . 4784 1 259 . 1 1 33 33 TYR HE2 H 1 6.93 0.02 . 1 . . . . . . . . 4784 1 260 . 1 1 33 33 TYR N N 15 118.19 0.02 . 1 . . . . . . . . 4784 1 261 . 1 1 34 34 PRO HA H 1 4.02 0.02 . 1 . . . . . . . . 4784 1 262 . 1 1 34 34 PRO HB2 H 1 1.98 0.02 . 2 . . . . . . . . 4784 1 263 . 1 1 34 34 PRO HB3 H 1 1.94 0.02 . 2 . . . . . . . . 4784 1 264 . 1 1 34 34 PRO HG2 H 1 1.73 0.02 . 2 . . . . . . . . 4784 1 265 . 1 1 34 34 PRO HG3 H 1 1.81 0.02 . 2 . . . . . . . . 4784 1 266 . 1 1 34 34 PRO HD2 H 1 3.12 0.02 . 2 . . . . . . . . 4784 1 267 . 1 1 34 34 PRO HD3 H 1 3.45 0.02 . 2 . . . . . . . . 4784 1 268 . 1 1 35 35 SER H H 1 8.20 0.02 . 1 . . . . . . . . 4784 1 269 . 1 1 35 35 SER HA H 1 4.92 0.02 . 1 . . . . . . . . 4784 1 270 . 1 1 35 35 SER HB2 H 1 3.80 0.02 . 2 . . . . . . . . 4784 1 271 . 1 1 35 35 SER HB3 H 1 4.17 0.02 . 2 . . . . . . . . 4784 1 272 . 1 1 35 35 SER N N 15 115.49 0.02 . 1 . . . . . . . . 4784 1 273 . 1 1 36 36 THR HA H 1 3.95 0.02 . 1 . . . . . . . . 4784 1 274 . 1 1 36 36 THR HB H 1 4.24 0.02 . 1 . . . . . . . . 4784 1 275 . 1 1 36 36 THR HG21 H 1 1.30 0.02 . 1 . . . . . . . . 4784 1 276 . 1 1 36 36 THR HG22 H 1 1.30 0.02 . 1 . . . . . . . . 4784 1 277 . 1 1 36 36 THR HG23 H 1 1.30 0.02 . 1 . . . . . . . . 4784 1 278 . 1 1 36 36 THR N N 15 125.13 0.02 . 1 . . . . . . . . 4784 1 279 . 1 1 37 37 ARG H H 1 8.41 0.02 . 1 . . . . . . . . 4784 1 280 . 1 1 37 37 ARG HA H 1 3.92 0.02 . 1 . . . . . . . . 4784 1 281 . 1 1 37 37 ARG HB2 H 1 1.72 0.02 . 2 . . . . . . . . 4784 1 282 . 1 1 37 37 ARG HB3 H 1 1.56 0.02 . 2 . . . . . . . . 4784 1 283 . 1 1 37 37 ARG HG2 H 1 1.33 0.02 . 2 . . . . . . . . 4784 1 284 . 1 1 37 37 ARG HD2 H 1 3.07 0.02 . 1 . . . . . . . . 4784 1 285 . 1 1 37 37 ARG HD3 H 1 3.07 0.02 . 1 . . . . . . . . 4784 1 286 . 1 1 37 37 ARG N N 15 123.59 0.02 . 1 . . . . . . . . 4784 1 287 . 1 1 38 38 LYS H H 1 7.69 0.02 . 1 . . . . . . . . 4784 1 288 . 1 1 38 38 LYS HA H 1 4.14 0.02 . 1 . . . . . . . . 4784 1 289 . 1 1 38 38 LYS HB2 H 1 1.97 0.02 . 2 . . . . . . . . 4784 1 290 . 1 1 38 38 LYS HB3 H 1 1.73 0.02 . 2 . . . . . . . . 4784 1 291 . 1 1 38 38 LYS HG2 H 1 1.55 0.02 . 2 . . . . . . . . 4784 1 292 . 1 1 38 38 LYS N N 15 119.74 0.02 . 1 . . . . . . . . 4784 1 293 . 1 1 39 39 LEU H H 1 8.60 0.02 . 1 . . . . . . . . 4784 1 294 . 1 1 39 39 LEU HA H 1 3.75 0.02 . 1 . . . . . . . . 4784 1 295 . 1 1 39 39 LEU HB2 H 1 2.24 0.02 . 2 . . . . . . . . 4784 1 296 . 1 1 39 39 LEU HG H 1 1.76 0.02 . 1 . . . . . . . . 4784 1 297 . 1 1 39 39 LEU HD11 H 1 1.01 0.02 . 2 . . . . . . . . 4784 1 298 . 1 1 39 39 LEU HD12 H 1 1.01 0.02 . 2 . . . . . . . . 4784 1 299 . 1 1 39 39 LEU HD13 H 1 1.01 0.02 . 2 . . . . . . . . 4784 1 300 . 1 1 39 39 LEU HD21 H 1 1.05 0.02 . 2 . . . . . . . . 4784 1 301 . 1 1 39 39 LEU HD22 H 1 1.05 0.02 . 2 . . . . . . . . 4784 1 302 . 1 1 39 39 LEU HD23 H 1 1.05 0.02 . 2 . . . . . . . . 4784 1 303 . 1 1 39 39 LEU N N 15 121.66 0.02 . 1 . . . . . . . . 4784 1 304 . 1 1 40 40 ALA H H 1 8.32 0.02 . 1 . . . . . . . . 4784 1 305 . 1 1 40 40 ALA HA H 1 3.76 0.02 . 1 . . . . . . . . 4784 1 306 . 1 1 40 40 ALA HB1 H 1 1.58 0.02 . 1 . . . . . . . . 4784 1 307 . 1 1 40 40 ALA HB2 H 1 1.58 0.02 . 1 . . . . . . . . 4784 1 308 . 1 1 40 40 ALA HB3 H 1 1.58 0.02 . 1 . . . . . . . . 4784 1 309 . 1 1 40 40 ALA N N 15 120.89 0.02 . 1 . . . . . . . . 4784 1 310 . 1 1 41 41 GLN H H 1 7.39 0.02 . 1 . . . . . . . . 4784 1 311 . 1 1 41 41 GLN HA H 1 4.06 0.02 . 1 . . . . . . . . 4784 1 312 . 1 1 41 41 GLN HB2 H 1 2.13 0.02 . 1 . . . . . . . . 4784 1 313 . 1 1 41 41 GLN HB3 H 1 2.19 0.02 . 1 . . . . . . . . 4784 1 314 . 1 1 41 41 GLN HG2 H 1 2.38 0.02 . 2 . . . . . . . . 4784 1 315 . 1 1 41 41 GLN HG3 H 1 2.54 0.02 . 2 . . . . . . . . 4784 1 316 . 1 1 41 41 GLN HE21 H 1 7.53 0.02 . 1 . . . . . . . . 4784 1 317 . 1 1 41 41 GLN HE22 H 1 6.89 0.02 . 1 . . . . . . . . 4784 1 318 . 1 1 41 41 GLN N N 15 115.49 0.02 . 1 . . . . . . . . 4784 1 319 . 1 1 41 41 GLN NE2 N 15 111.87 0.02 . 1 . . . . . . . . 4784 1 320 . 1 1 42 42 ARG H H 1 7.89 0.02 . 1 . . . . . . . . 4784 1 321 . 1 1 42 42 ARG HA H 1 4.20 0.02 . 1 . . . . . . . . 4784 1 322 . 1 1 42 42 ARG HB2 H 1 1.58 0.02 . 2 . . . . . . . . 4784 1 323 . 1 1 42 42 ARG N N 15 119.35 0.02 . 1 . . . . . . . . 4784 1 324 . 1 1 43 43 LEU H H 1 8.10 0.02 . 1 . . . . . . . . 4784 1 325 . 1 1 43 43 LEU HA H 1 4.26 0.02 . 1 . . . . . . . . 4784 1 326 . 1 1 43 43 LEU HB2 H 1 1.49 0.02 . 2 . . . . . . . . 4784 1 327 . 1 1 43 43 LEU HB3 H 1 1.64 0.02 . 2 . . . . . . . . 4784 1 328 . 1 1 43 43 LEU HG H 1 1.07 0.02 . 1 . . . . . . . . 4784 1 329 . 1 1 43 43 LEU HD11 H 1 -0.20 0.02 . 2 . . . . . . . . 4784 1 330 . 1 1 43 43 LEU HD12 H 1 -0.20 0.02 . 2 . . . . . . . . 4784 1 331 . 1 1 43 43 LEU HD13 H 1 -0.20 0.02 . 2 . . . . . . . . 4784 1 332 . 1 1 43 43 LEU HD21 H 1 0.38 0.02 . 2 . . . . . . . . 4784 1 333 . 1 1 43 43 LEU HD22 H 1 0.38 0.02 . 2 . . . . . . . . 4784 1 334 . 1 1 43 43 LEU HD23 H 1 0.38 0.02 . 2 . . . . . . . . 4784 1 335 . 1 1 43 43 LEU N N 15 113.27 0.02 . 1 . . . . . . . . 4784 1 336 . 1 1 44 44 GLY H H 1 7.87 0.02 . 1 . . . . . . . . 4784 1 337 . 1 1 44 44 GLY HA2 H 1 3.87 0.02 . 2 . . . . . . . . 4784 1 338 . 1 1 44 44 GLY HA3 H 1 4.06 0.02 . 2 . . . . . . . . 4784 1 339 . 1 1 44 44 GLY N N 15 110.48 0.02 . 1 . . . . . . . . 4784 1 340 . 1 1 45 45 VAL H H 1 7.73 0.02 . 1 . . . . . . . . 4784 1 341 . 1 1 45 45 VAL HA H 1 4.68 0.02 . 1 . . . . . . . . 4784 1 342 . 1 1 45 45 VAL HB H 1 2.05 0.02 . 1 . . . . . . . . 4784 1 343 . 1 1 45 45 VAL HG11 H 1 0.78 0.02 . 1 . . . . . . . . 4784 1 344 . 1 1 45 45 VAL HG12 H 1 0.78 0.02 . 1 . . . . . . . . 4784 1 345 . 1 1 45 45 VAL HG13 H 1 0.78 0.02 . 1 . . . . . . . . 4784 1 346 . 1 1 45 45 VAL HG21 H 1 0.97 0.02 . 1 . . . . . . . . 4784 1 347 . 1 1 45 45 VAL HG22 H 1 0.97 0.02 . 1 . . . . . . . . 4784 1 348 . 1 1 45 45 VAL HG23 H 1 0.97 0.02 . 1 . . . . . . . . 4784 1 349 . 1 1 45 45 VAL N N 15 113.59 0.02 . 1 . . . . . . . . 4784 1 350 . 1 1 46 46 SER H H 1 8.48 0.02 . 1 . . . . . . . . 4784 1 351 . 1 1 46 46 SER HA H 1 4.46 0.02 . 1 . . . . . . . . 4784 1 352 . 1 1 46 46 SER HB2 H 1 4.00 0.02 . 2 . . . . . . . . 4784 1 353 . 1 1 46 46 SER HB3 H 1 4.32 0.02 . 2 . . . . . . . . 4784 1 354 . 1 1 46 46 SER N N 15 116.65 0.02 . 1 . . . . . . . . 4784 1 355 . 1 1 47 47 HIS H H 1 9.10 0.02 . 1 . . . . . . . . 4784 1 356 . 1 1 47 47 HIS HA H 1 4.09 0.02 . 1 . . . . . . . . 4784 1 357 . 1 1 47 47 HIS HB2 H 1 3.17 0.02 . 1 . . . . . . . . 4784 1 358 . 1 1 47 47 HIS HB3 H 1 3.19 0.02 . 1 . . . . . . . . 4784 1 359 . 1 1 47 47 HIS HD2 H 1 6.81 0.02 . 1 . . . . . . . . 4784 1 360 . 1 1 47 47 HIS HE1 H 1 7.73 0.02 . 1 . . . . . . . . 4784 1 361 . 1 1 47 47 HIS N N 15 121.78 0.02 . 1 . . . . . . . . 4784 1 362 . 1 1 48 48 THR H H 1 7.98 0.02 . 1 . . . . . . . . 4784 1 363 . 1 1 48 48 THR HA H 1 3.98 0.02 . 1 . . . . . . . . 4784 1 364 . 1 1 48 48 THR HB H 1 3.79 0.02 . 1 . . . . . . . . 4784 1 365 . 1 1 48 48 THR HG21 H 1 1.14 0.02 . 1 . . . . . . . . 4784 1 366 . 1 1 48 48 THR HG22 H 1 1.14 0.02 . 1 . . . . . . . . 4784 1 367 . 1 1 48 48 THR HG23 H 1 1.14 0.02 . 1 . . . . . . . . 4784 1 368 . 1 1 48 48 THR N N 15 130.24 0.02 . 1 . . . . . . . . 4784 1 369 . 1 1 49 49 ALA H H 1 7.71 0.02 . 1 . . . . . . . . 4784 1 370 . 1 1 49 49 ALA HA H 1 4.15 0.02 . 1 . . . . . . . . 4784 1 371 . 1 1 49 49 ALA HB1 H 1 1.44 0.02 . 1 . . . . . . . . 4784 1 372 . 1 1 49 49 ALA HB2 H 1 1.44 0.02 . 1 . . . . . . . . 4784 1 373 . 1 1 49 49 ALA HB3 H 1 1.44 0.02 . 1 . . . . . . . . 4784 1 374 . 1 1 49 49 ALA N N 15 124.75 0.02 . 1 . . . . . . . . 4784 1 375 . 1 1 50 50 ILE H H 1 8.02 0.02 . 1 . . . . . . . . 4784 1 376 . 1 1 50 50 ILE HA H 1 3.95 0.02 . 1 . . . . . . . . 4784 1 377 . 1 1 50 50 ILE HB H 1 1.96 0.02 . 1 . . . . . . . . 4784 1 378 . 1 1 50 50 ILE HG12 H 1 1.58 0.02 . 2 . . . . . . . . 4784 1 379 . 1 1 50 50 ILE HG21 H 1 1.08 0.02 . 1 . . . . . . . . 4784 1 380 . 1 1 50 50 ILE HG22 H 1 1.08 0.02 . 1 . . . . . . . . 4784 1 381 . 1 1 50 50 ILE HG23 H 1 1.08 0.02 . 1 . . . . . . . . 4784 1 382 . 1 1 50 50 ILE HD11 H 1 0.78 0.02 . 1 . . . . . . . . 4784 1 383 . 1 1 50 50 ILE HD12 H 1 0.78 0.02 . 1 . . . . . . . . 4784 1 384 . 1 1 50 50 ILE HD13 H 1 0.78 0.02 . 1 . . . . . . . . 4784 1 385 . 1 1 50 50 ILE N N 15 117.04 0.02 . 1 . . . . . . . . 4784 1 386 . 1 1 51 51 ALA H H 1 8.31 0.02 . 1 . . . . . . . . 4784 1 387 . 1 1 51 51 ALA HA H 1 3.96 0.02 . 1 . . . . . . . . 4784 1 388 . 1 1 51 51 ALA HB1 H 1 1.41 0.02 . 1 . . . . . . . . 4784 1 389 . 1 1 51 51 ALA HB2 H 1 1.41 0.02 . 1 . . . . . . . . 4784 1 390 . 1 1 51 51 ALA HB3 H 1 1.41 0.02 . 1 . . . . . . . . 4784 1 391 . 1 1 51 51 ALA N N 15 124.36 0.02 . 1 . . . . . . . . 4784 1 392 . 1 1 52 52 ASN H H 1 8.04 0.02 . 1 . . . . . . . . 4784 1 393 . 1 1 52 52 ASN HA H 1 4.42 0.02 . 1 . . . . . . . . 4784 1 394 . 1 1 52 52 ASN HB2 H 1 2.78 0.02 . 1 . . . . . . . . 4784 1 395 . 1 1 52 52 ASN HB3 H 1 2.89 0.02 . 1 . . . . . . . . 4784 1 396 . 1 1 52 52 ASN HD21 H 1 7.55 0.02 . 2 . . . . . . . . 4784 1 397 . 1 1 52 52 ASN HD22 H 1 6.90 0.02 . 2 . . . . . . . . 4784 1 398 . 1 1 52 52 ASN N N 15 116.65 0.02 . 1 . . . . . . . . 4784 1 399 . 1 1 53 53 LYS H H 1 7.94 0.02 . 1 . . . . . . . . 4784 1 400 . 1 1 53 53 LYS HA H 1 3.89 0.02 . 1 . . . . . . . . 4784 1 401 . 1 1 53 53 LYS HB2 H 1 1.91 0.02 . 2 . . . . . . . . 4784 1 402 . 1 1 53 53 LYS HB3 H 1 1.62 0.02 . 2 . . . . . . . . 4784 1 403 . 1 1 53 53 LYS HG2 H 1 1.52 0.02 . 2 . . . . . . . . 4784 1 404 . 1 1 53 53 LYS HG3 H 1 1.42 0.02 . 2 . . . . . . . . 4784 1 405 . 1 1 53 53 LYS N N 15 122.05 0.02 . 1 . . . . . . . . 4784 1 406 . 1 1 54 54 LEU H H 1 8.55 0.02 . 1 . . . . . . . . 4784 1 407 . 1 1 54 54 LEU HA H 1 3.86 0.02 . 1 . . . . . . . . 4784 1 408 . 1 1 54 54 LEU HG H 1 1.94 0.02 . 1 . . . . . . . . 4784 1 409 . 1 1 54 54 LEU HD11 H 1 0.70 0.02 . 2 . . . . . . . . 4784 1 410 . 1 1 54 54 LEU HD12 H 1 0.70 0.02 . 2 . . . . . . . . 4784 1 411 . 1 1 54 54 LEU HD13 H 1 0.70 0.02 . 2 . . . . . . . . 4784 1 412 . 1 1 54 54 LEU HD21 H 1 0.54 0.02 . 2 . . . . . . . . 4784 1 413 . 1 1 54 54 LEU HD22 H 1 0.54 0.02 . 2 . . . . . . . . 4784 1 414 . 1 1 54 54 LEU HD23 H 1 0.54 0.02 . 2 . . . . . . . . 4784 1 415 . 1 1 54 54 LEU N N 15 117.42 0.02 . 1 . . . . . . . . 4784 1 416 . 1 1 55 55 LYS H H 1 7.44 0.02 . 1 . . . . . . . . 4784 1 417 . 1 1 55 55 LYS HA H 1 4.10 0.02 . 1 . . . . . . . . 4784 1 418 . 1 1 55 55 LYS HB2 H 1 1.89 0.02 . 2 . . . . . . . . 4784 1 419 . 1 1 55 55 LYS HB3 H 1 1.68 0.02 . 2 . . . . . . . . 4784 1 420 . 1 1 55 55 LYS HG2 H 1 1.52 0.02 . 2 . . . . . . . . 4784 1 421 . 1 1 55 55 LYS HG3 H 1 1.41 0.02 . 2 . . . . . . . . 4784 1 422 . 1 1 55 55 LYS N N 15 117.42 0.02 . 1 . . . . . . . . 4784 1 423 . 1 1 56 56 GLN H H 1 8.12 0.02 . 1 . . . . . . . . 4784 1 424 . 1 1 56 56 GLN HA H 1 3.86 0.02 . 1 . . . . . . . . 4784 1 425 . 1 1 56 56 GLN HB2 H 1 1.89 0.02 . 2 . . . . . . . . 4784 1 426 . 1 1 56 56 GLN HB3 H 1 1.68 0.02 . 2 . . . . . . . . 4784 1 427 . 1 1 56 56 GLN HG2 H 1 1.93 0.02 . 1 . . . . . . . . 4784 1 428 . 1 1 56 56 GLN HG3 H 1 1.76 0.02 . 1 . . . . . . . . 4784 1 429 . 1 1 56 56 GLN HE21 H 1 6.95 0.02 . 2 . . . . . . . . 4784 1 430 . 1 1 56 56 GLN HE22 H 1 6.70 0.02 . 2 . . . . . . . . 4784 1 431 . 1 1 56 56 GLN NE2 N 15 110.40 0.02 . 1 . . . . . . . . 4784 1 432 . 1 1 56 56 GLN N N 15 121.28 0.02 . 1 . . . . . . . . 4784 1 433 . 1 1 57 57 TYR H H 1 7.56 0.02 . 1 . . . . . . . . 4784 1 434 . 1 1 57 57 TYR HA H 1 4.89 0.02 . 1 . . . . . . . . 4784 1 435 . 1 1 57 57 TYR HB2 H 1 2.57 0.02 . 1 . . . . . . . . 4784 1 436 . 1 1 57 57 TYR HB3 H 1 3.38 0.02 . 1 . . . . . . . . 4784 1 437 . 1 1 57 57 TYR HD1 H 1 7.00 0.02 . 1 . . . . . . . . 4784 1 438 . 1 1 57 57 TYR HD2 H 1 7.00 0.02 . 1 . . . . . . . . 4784 1 439 . 1 1 57 57 TYR HE1 H 1 6.59 0.02 . 1 . . . . . . . . 4784 1 440 . 1 1 57 57 TYR HE2 H 1 6.59 0.02 . 1 . . . . . . . . 4784 1 441 . 1 1 57 57 TYR N N 15 114.34 0.02 . 1 . . . . . . . . 4784 1 442 . 1 1 58 58 GLY H H 1 7.84 0.02 . 1 . . . . . . . . 4784 1 443 . 1 1 58 58 GLY HA2 H 1 3.90 0.02 . 2 . . . . . . . . 4784 1 444 . 1 1 58 58 GLY HA3 H 1 3.95 0.02 . 2 . . . . . . . . 4784 1 445 . 1 1 58 58 GLY N N 15 111.25 0.02 . 1 . . . . . . . . 4784 1 446 . 1 1 59 59 ILE H H 1 8.28 0.02 . 1 . . . . . . . . 4784 1 447 . 1 1 59 59 ILE HA H 1 3.88 0.02 . 1 . . . . . . . . 4784 1 448 . 1 1 59 59 ILE HB H 1 1.48 0.02 . 1 . . . . . . . . 4784 1 449 . 1 1 59 59 ILE HG12 H 1 1.52 0.02 . 2 . . . . . . . . 4784 1 450 . 1 1 59 59 ILE HG13 H 1 1.44 0.02 . 2 . . . . . . . . 4784 1 451 . 1 1 59 59 ILE HG21 H 1 0.42 0.02 . 1 . . . . . . . . 4784 1 452 . 1 1 59 59 ILE HG22 H 1 0.42 0.02 . 1 . . . . . . . . 4784 1 453 . 1 1 59 59 ILE HG23 H 1 0.42 0.02 . 1 . . . . . . . . 4784 1 454 . 1 1 59 59 ILE HD11 H 1 0.84 0.02 . 1 . . . . . . . . 4784 1 455 . 1 1 59 59 ILE HD12 H 1 0.84 0.02 . 1 . . . . . . . . 4784 1 456 . 1 1 59 59 ILE HD13 H 1 0.84 0.02 . 1 . . . . . . . . 4784 1 457 . 1 1 59 59 ILE N N 15 120.89 0.02 . 1 . . . . . . . . 4784 1 458 . 1 1 60 60 GLY H H 1 8.22 0.02 . 1 . . . . . . . . 4784 1 459 . 1 1 60 60 GLY HA2 H 1 3.68 0.02 . 2 . . . . . . . . 4784 1 460 . 1 1 60 60 GLY HA3 H 1 3.79 0.02 . 2 . . . . . . . . 4784 1 461 . 1 1 60 60 GLY N N 15 113.57 0.02 . 1 . . . . . . . . 4784 1 462 . 1 1 61 61 LYS H H 1 7.65 0.02 . 1 . . . . . . . . 4784 1 463 . 1 1 61 61 LYS HA H 1 4.18 0.02 . 1 . . . . . . . . 4784 1 464 . 1 1 61 61 LYS HB2 H 1 1.83 0.02 . 2 . . . . . . . . 4784 1 465 . 1 1 61 61 LYS HB3 H 1 1.73 0.02 . 2 . . . . . . . . 4784 1 466 . 1 1 61 61 LYS HG2 H 1 1.70 0.02 . 2 . . . . . . . . 4784 1 467 . 1 1 61 61 LYS HG3 H 1 1.40 0.02 . 2 . . . . . . . . 4784 1 468 . 1 1 61 61 LYS HD2 H 1 1.48 0.02 . 2 . . . . . . . . 4784 1 469 . 1 1 61 61 LYS HE2 H 1 3.00 0.02 . 2 . . . . . . . . 4784 1 470 . 1 1 61 61 LYS N N 15 124.75 0.02 . 1 . . . . . . . . 4784 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 4784 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 800 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4784 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 5 5 SER H . . . . 1 1 5 5 SER HA . . . 4.4 . . 0.5 . . . . . . . . . . . 4784 1 2 3JHNHA . 1 1 6 6 LEU H . . . . 1 1 6 6 LEU HA . . . 7.5 . . 0.5 . . . . . . . . . . . 4784 1 3 3JHNHA . 1 1 10 10 GLU H . . . . 1 1 10 10 GLU HA . . . 10.0 . . 0.5 . . . . . . . . . . . 4784 1 4 3JHNHA . 1 1 11 11 ASN H . . . . 1 1 11 11 ASN HA . . . 7.8 . . 0.5 . . . . . . . . . . . 4784 1 5 3JHNHA . 1 1 13 13 THR H . . . . 1 1 13 13 THR HA . . . 5.8 . . 0.5 . . . . . . . . . . . 4784 1 6 3JHNHA . 1 1 14 14 LEU H . . . . 1 1 14 14 LEU HA . . . 5.0 . . 0.5 . . . . . . . . . . . 4784 1 7 3JHNHA . 1 1 15 15 ASP H . . . . 1 1 15 15 ASP HA . . . 4.4 . . 0.5 . . . . . . . . . . . 4784 1 8 3JHNHA . 1 1 16 16 GLU H . . . . 1 1 16 16 GLU HA . . . 5.4 . . 0.5 . . . . . . . . . . . 4784 1 9 3JHNHA . 1 1 17 17 ILE H . . . . 1 1 17 17 ILE HA . . . 4.6 . . 0.5 . . . . . . . . . . . 4784 1 10 3JHNHA . 1 1 18 18 ILE H . . . . 1 1 18 18 ILE HA . . . 8.0 . . 0.5 . . . . . . . . . . . 4784 1 11 3JHNHA . 1 1 22 22 GLU H . . . . 1 1 22 22 GLU HA . . . 5.4 . . 0.5 . . . . . . . . . . . 4784 1 12 3JHNHA . 1 1 23 23 ALA H . . . . 1 1 23 23 ALA HA . . . 4.6 . . 0.5 . . . . . . . . . . . 4784 1 13 3JHNHA . 1 1 25 25 VAL H . . . . 1 1 25 25 VAL HA . . . 4.3 . . 0.5 . . . . . . . . . . . 4784 1 14 3JHNHA . 1 1 26 26 LEU H . . . . 1 1 26 26 LEU HA . . . 5.5 . . 0.5 . . . . . . . . . . . 4784 1 15 3JHNHA . 1 1 27 27 LYS H . . . . 1 1 27 27 LYS HA . . . 4.6 . . 0.5 . . . . . . . . . . . 4784 1 16 3JHNHA . 1 1 30 30 TYR H . . . . 1 1 30 30 TYR HA . . . 5.4 . . 0.5 . . . . . . . . . . . 4784 1 17 3JHNHA . 1 1 32 32 GLU H . . . . 1 1 32 32 GLU HA . . . 9.7 . . 0.5 . . . . . . . . . . . 4784 1 18 3JHNHA . 1 1 33 33 TYR H . . . . 1 1 33 33 TYR HA . . . 7.7 . . 0.5 . . . . . . . . . . . 4784 1 19 3JHNHA . 1 1 35 35 SER H . . . . 1 1 35 35 SER HA . . . 5.0 . . 0.5 . . . . . . . . . . . 4784 1 20 3JHNHA . 1 1 36 36 THR H . . . . 1 1 36 36 THR HA . . . 4.2 . . 0.5 . . . . . . . . . . . 4784 1 21 3JHNHA . 1 1 37 37 ARG H . . . . 1 1 37 37 ARG HA . . . 5.3 . . 0.5 . . . . . . . . . . . 4784 1 22 3JHNHA . 1 1 38 38 LYS H . . . . 1 1 38 38 LYS HA . . . 6.2 . . 0.5 . . . . . . . . . . . 4784 1 23 3JHNHA . 1 1 39 39 LEU H . . . . 1 1 39 39 LEU HA . . . 5.9 . . 0.5 . . . . . . . . . . . 4784 1 24 3JHNHA . 1 1 41 41 GLN H . . . . 1 1 41 41 GLN HA . . . 4.5 . . 0.5 . . . . . . . . . . . 4784 1 25 3JHNHA . 1 1 43 43 LEU H . . . . 1 1 43 43 LEU HA . . . 6.9 . . 0.5 . . . . . . . . . . . 4784 1 26 3JHNHA . 1 1 45 45 VAL H . . . . 1 1 45 45 VAL HA . . . 7.2 . . 0.5 . . . . . . . . . . . 4784 1 27 3JHNHA . 1 1 48 48 THR H . . . . 1 1 48 48 THR HA . . . 5.1 . . 0.5 . . . . . . . . . . . 4784 1 28 3JHNHA . 1 1 49 49 ALA H . . . . 1 1 49 49 ALA HA . . . 4.5 . . 0.5 . . . . . . . . . . . 4784 1 29 3JHNHA . 1 1 50 50 ILE H . . . . 1 1 50 50 ILE HA . . . 5.0 . . 0.5 . . . . . . . . . . . 4784 1 30 3JHNHA . 1 1 52 52 ASN H . . . . 1 1 52 52 ASN HA . . . 4.1 . . 0.5 . . . . . . . . . . . 4784 1 31 3JHNHA . 1 1 53 53 LYS H . . . . 1 1 53 53 LYS HA . . . 4.6 . . 0.5 . . . . . . . . . . . 4784 1 32 3JHNHA . 1 1 54 54 LEU H . . . . 1 1 54 54 LEU HA . . . 4.7 . . 0.5 . . . . . . . . . . . 4784 1 33 3JHNHA . 1 1 57 57 TYR H . . . . 1 1 57 57 TYR HA . . . 5.8 . . 0.5 . . . . . . . . . . . 4784 1 34 3JHNHA . 1 1 61 61 LYS H . . . . 1 1 61 61 LYS HA . . . 5.5 . . 0.5 . . . . . . . . . . . 4784 1 stop_ save_