data_2113 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2113 _Entry.Title ; The solution structures of Escherichia coli trp repressor and trp aporepressor at an intermediate resolution ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Cheryl Arrowsmith . H. . 2113 2 R. Pachter . . . 2113 3 R. Altman . B. . 2113 4 Oleg Jardetzky . . . 2113 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2113 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 176 2113 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 4 . . 2010-06-16 . revision BMRB 'Complete natural source information' 2113 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2113 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2113 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2113 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2113 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Arrowsmith, Cheryl H., Pachter, R., Altman, R.B., Jardetzky, Oleg, "The solution structures of Escherichia coli trp repressor and trp aporepressor at an intermediate resolution," Eur. J. Biochem. 202, 53-66 (1991). ; _Citation.Title ; The solution structures of Escherichia coli trp repressor and trp aporepressor at an intermediate resolution ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 202 _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 53 _Citation.Page_last 66 _Citation.Year 1991 _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 Cheryl Arrowsmith . H. . 2113 1 2 R. Pachter . . . 2113 1 3 R. Altman . B. . 2113 1 4 Oleg Jardetzky . . . 2113 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_trp_repressor _Assembly.Sf_category assembly _Assembly.Sf_framecode system_trp_repressor _Assembly.Entry_ID 2113 _Assembly.ID 1 _Assembly.Name 'trp 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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'trp repressor' 1 $trp_repressor . . . . . . . . . 2113 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'trp repressor' system 2113 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_trp_repressor _Entity.Sf_category entity _Entity.Sf_framecode trp_repressor _Entity.Entry_ID 2113 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'trp 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 ; XXXXXXXXXXXAEQXHXXXL XFXXLLXXXXXNXLXLXLLX LMLTXDEREALGTXVRIVEE LLXGEMSNRELXNXLGAGIA TXTRGSNSLKAXPXXLXXXL EXVLL ; _Entity.Polymer_seq_one_letter_code ; XXXXXXXXXXXAEQXHXXXL XFXXLLXXXXXNXLXLXLLX LMLTXDEREALGTXVRIVEE LLXGEMSNRELXNXLGAGIA TXTRGSNSLKAXPXXLXXXL EXVLL ; _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 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 2114 . "trp repressor" . . . . . 89.52 105 100.00 100.00 1.37e-27 . . . . 2113 1 no BMRB 2115 . "trp repressor" . . . . . 89.52 105 100.00 100.00 1.37e-27 . . . . 2113 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'trp repressor' common 2113 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 . X . 2113 1 2 . X . 2113 1 3 . X . 2113 1 4 . X . 2113 1 5 . X . 2113 1 6 . X . 2113 1 7 . X . 2113 1 8 . X . 2113 1 9 . X . 2113 1 10 . X . 2113 1 11 . X . 2113 1 12 . ALA . 2113 1 13 . GLU . 2113 1 14 . GLN . 2113 1 15 . X . 2113 1 16 . HIS . 2113 1 17 . X . 2113 1 18 . X . 2113 1 19 . X . 2113 1 20 . LEU . 2113 1 21 . X . 2113 1 22 . PHE . 2113 1 23 . X . 2113 1 24 . X . 2113 1 25 . LEU . 2113 1 26 . LEU . 2113 1 27 . X . 2113 1 28 . X . 2113 1 29 . X . 2113 1 30 . X . 2113 1 31 . X . 2113 1 32 . ASN . 2113 1 33 . X . 2113 1 34 . LEU . 2113 1 35 . X . 2113 1 36 . LEU . 2113 1 37 . X . 2113 1 38 . LEU . 2113 1 39 . LEU . 2113 1 40 . X . 2113 1 41 . LEU . 2113 1 42 . MET . 2113 1 43 . LEU . 2113 1 44 . THR . 2113 1 45 . X . 2113 1 46 . ASP . 2113 1 47 . GLU . 2113 1 48 . ARG . 2113 1 49 . GLU . 2113 1 50 . ALA . 2113 1 51 . LEU . 2113 1 52 . GLY . 2113 1 53 . THR . 2113 1 54 . X . 2113 1 55 . VAL . 2113 1 56 . ARG . 2113 1 57 . ILE . 2113 1 58 . VAL . 2113 1 59 . GLU . 2113 1 60 . GLU . 2113 1 61 . LEU . 2113 1 62 . LEU . 2113 1 63 . X . 2113 1 64 . GLY . 2113 1 65 . GLU . 2113 1 66 . MET . 2113 1 67 . SER . 2113 1 68 . ASN . 2113 1 69 . ARG . 2113 1 70 . GLU . 2113 1 71 . LEU . 2113 1 72 . X . 2113 1 73 . ASN . 2113 1 74 . X . 2113 1 75 . LEU . 2113 1 76 . GLY . 2113 1 77 . ALA . 2113 1 78 . GLY . 2113 1 79 . ILE . 2113 1 80 . ALA . 2113 1 81 . THR . 2113 1 82 . X . 2113 1 83 . THR . 2113 1 84 . ARG . 2113 1 85 . GLY . 2113 1 86 . SER . 2113 1 87 . ASN . 2113 1 88 . SER . 2113 1 89 . LEU . 2113 1 90 . LYS . 2113 1 91 . ALA . 2113 1 92 . X . 2113 1 93 . PRO . 2113 1 94 . X . 2113 1 95 . X . 2113 1 96 . LEU . 2113 1 97 . X . 2113 1 98 . X . 2113 1 99 . X . 2113 1 100 . LEU . 2113 1 101 . GLU . 2113 1 102 . X . 2113 1 103 . VAL . 2113 1 104 . LEU . 2113 1 105 . LEU . 2113 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 . X 1 1 2113 1 . X 2 2 2113 1 . X 3 3 2113 1 . X 4 4 2113 1 . X 5 5 2113 1 . X 6 6 2113 1 . X 7 7 2113 1 . X 8 8 2113 1 . X 9 9 2113 1 . X 10 10 2113 1 . X 11 11 2113 1 . ALA 12 12 2113 1 . GLU 13 13 2113 1 . GLN 14 14 2113 1 . X 15 15 2113 1 . HIS 16 16 2113 1 . X 17 17 2113 1 . X 18 18 2113 1 . X 19 19 2113 1 . LEU 20 20 2113 1 . X 21 21 2113 1 . PHE 22 22 2113 1 . X 23 23 2113 1 . X 24 24 2113 1 . LEU 25 25 2113 1 . LEU 26 26 2113 1 . X 27 27 2113 1 . X 28 28 2113 1 . X 29 29 2113 1 . X 30 30 2113 1 . X 31 31 2113 1 . ASN 32 32 2113 1 . X 33 33 2113 1 . LEU 34 34 2113 1 . X 35 35 2113 1 . LEU 36 36 2113 1 . X 37 37 2113 1 . LEU 38 38 2113 1 . LEU 39 39 2113 1 . X 40 40 2113 1 . LEU 41 41 2113 1 . MET 42 42 2113 1 . LEU 43 43 2113 1 . THR 44 44 2113 1 . X 45 45 2113 1 . ASP 46 46 2113 1 . GLU 47 47 2113 1 . ARG 48 48 2113 1 . GLU 49 49 2113 1 . ALA 50 50 2113 1 . LEU 51 51 2113 1 . GLY 52 52 2113 1 . THR 53 53 2113 1 . X 54 54 2113 1 . VAL 55 55 2113 1 . ARG 56 56 2113 1 . ILE 57 57 2113 1 . VAL 58 58 2113 1 . GLU 59 59 2113 1 . GLU 60 60 2113 1 . LEU 61 61 2113 1 . LEU 62 62 2113 1 . X 63 63 2113 1 . GLY 64 64 2113 1 . GLU 65 65 2113 1 . MET 66 66 2113 1 . SER 67 67 2113 1 . ASN 68 68 2113 1 . ARG 69 69 2113 1 . GLU 70 70 2113 1 . LEU 71 71 2113 1 . X 72 72 2113 1 . ASN 73 73 2113 1 . X 74 74 2113 1 . LEU 75 75 2113 1 . GLY 76 76 2113 1 . ALA 77 77 2113 1 . GLY 78 78 2113 1 . ILE 79 79 2113 1 . ALA 80 80 2113 1 . THR 81 81 2113 1 . X 82 82 2113 1 . THR 83 83 2113 1 . ARG 84 84 2113 1 . GLY 85 85 2113 1 . SER 86 86 2113 1 . ASN 87 87 2113 1 . SER 88 88 2113 1 . LEU 89 89 2113 1 . LYS 90 90 2113 1 . ALA 91 91 2113 1 . X 92 92 2113 1 . PRO 93 93 2113 1 . X 94 94 2113 1 . X 95 95 2113 1 . LEU 96 96 2113 1 . X 97 97 2113 1 . X 98 98 2113 1 . X 99 99 2113 1 . LEU 100 100 2113 1 . GLU 101 101 2113 1 . X 102 102 2113 1 . VAL 103 103 2113 1 . LEU 104 104 2113 1 . LEU 105 105 2113 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 2113 _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 $trp_repressor . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 2113 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 2113 _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 $trp_repressor . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2113 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2113 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2113 _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 5.7 . na 2113 1 temperature 318 . K 2113 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2113 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 2113 _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 unknown unknown . 0 'spectrometer information not available' . . 2113 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 2113 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2113 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2113 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'The chemical shift reference is not available at this time.' 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 . . . . . . . . . . . . . . . . 1 $entry_citation . . 1 $entry_citation 2113 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2113 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_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_one . 2113 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 16 16 HIS H H 1 8.29 0.03 . 1 . . . . . . . . 2113 1 2 . 1 1 22 22 PHE H H 1 7.84 0.03 . 1 . . . . . . . . 2113 1 3 . 1 1 22 22 PHE HB2 H 1 3.49 0.03 . 2 . . . . . . . . 2113 1 4 . 1 1 22 22 PHE HB3 H 1 3.16 0.03 . 2 . . . . . . . . 2113 1 5 . 1 1 22 22 PHE HD1 H 1 7 0.03 . 1 . . . . . . . . 2113 1 6 . 1 1 22 22 PHE HD2 H 1 7 0.03 . 1 . . . . . . . . 2113 1 7 . 1 1 22 22 PHE HE1 H 1 7.14 0.03 . 1 . . . . . . . . 2113 1 8 . 1 1 22 22 PHE HE2 H 1 7.14 0.03 . 1 . . . . . . . . 2113 1 9 . 1 1 22 22 PHE HZ H 1 7.14 0.03 . 1 . . . . . . . . 2113 1 10 . 1 1 25 25 LEU HA H 1 4.05 0.03 . 1 . . . . . . . . 2113 1 11 . 1 1 25 25 LEU HB2 H 1 1.87 0.03 . 1 . . . . . . . . 2113 1 12 . 1 1 25 25 LEU HB3 H 1 1.87 0.03 . 1 . . . . . . . . 2113 1 13 . 1 1 25 25 LEU HG H 1 1.67 0.03 . 1 . . . . . . . . 2113 1 14 . 1 1 25 25 LEU HD11 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 15 . 1 1 25 25 LEU HD12 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 16 . 1 1 25 25 LEU HD13 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 17 . 1 1 25 25 LEU HD21 H 1 .73 0.03 . 2 . . . . . . . . 2113 1 18 . 1 1 25 25 LEU HD22 H 1 .73 0.03 . 2 . . . . . . . . 2113 1 19 . 1 1 25 25 LEU HD23 H 1 .73 0.03 . 2 . . . . . . . . 2113 1 20 . 1 1 26 26 LEU HB2 H 1 1.72 0.03 . 1 . . . . . . . . 2113 1 21 . 1 1 26 26 LEU HB3 H 1 1.72 0.03 . 1 . . . . . . . . 2113 1 22 . 1 1 26 26 LEU HG H 1 1.2 0.03 . 1 . . . . . . . . 2113 1 23 . 1 1 32 32 ASN HB2 H 1 1.9 0.03 . 1 . . . . . . . . 2113 1 24 . 1 1 32 32 ASN HB3 H 1 1.9 0.03 . 1 . . . . . . . . 2113 1 25 . 1 1 32 32 ASN HD21 H 1 7.17 0.03 . 1 . . . . . . . . 2113 1 26 . 1 1 32 32 ASN HD22 H 1 7.17 0.03 . 1 . . . . . . . . 2113 1 27 . 1 1 34 34 LEU HB2 H 1 1.37 0.03 . 1 . . . . . . . . 2113 1 28 . 1 1 34 34 LEU HB3 H 1 1.37 0.03 . 1 . . . . . . . . 2113 1 29 . 1 1 34 34 LEU HG H 1 1.18 0.03 . 1 . . . . . . . . 2113 1 30 . 1 1 38 38 LEU HD11 H 1 1.19 0.03 . 2 . . . . . . . . 2113 1 31 . 1 1 38 38 LEU HD12 H 1 1.19 0.03 . 2 . . . . . . . . 2113 1 32 . 1 1 38 38 LEU HD13 H 1 1.19 0.03 . 2 . . . . . . . . 2113 1 33 . 1 1 38 38 LEU HD21 H 1 .95 0.03 . 2 . . . . . . . . 2113 1 34 . 1 1 38 38 LEU HD22 H 1 .95 0.03 . 2 . . . . . . . . 2113 1 35 . 1 1 38 38 LEU HD23 H 1 .95 0.03 . 2 . . . . . . . . 2113 1 36 . 1 1 39 39 LEU HD11 H 1 1.28 0.03 . 2 . . . . . . . . 2113 1 37 . 1 1 39 39 LEU HD12 H 1 1.28 0.03 . 2 . . . . . . . . 2113 1 38 . 1 1 39 39 LEU HD13 H 1 1.28 0.03 . 2 . . . . . . . . 2113 1 39 . 1 1 39 39 LEU HD21 H 1 1.16 0.03 . 2 . . . . . . . . 2113 1 40 . 1 1 39 39 LEU HD22 H 1 1.16 0.03 . 2 . . . . . . . . 2113 1 41 . 1 1 39 39 LEU HD23 H 1 1.16 0.03 . 2 . . . . . . . . 2113 1 42 . 1 1 41 41 LEU H H 1 7.51 0.03 . 1 . . . . . . . . 2113 1 43 . 1 1 41 41 LEU HA H 1 4.33 0.03 . 1 . . . . . . . . 2113 1 44 . 1 1 41 41 LEU HB2 H 1 2.26 0.03 . 1 . . . . . . . . 2113 1 45 . 1 1 41 41 LEU HB3 H 1 2.26 0.03 . 1 . . . . . . . . 2113 1 46 . 1 1 41 41 LEU HG H 1 1.6 0.03 . 1 . . . . . . . . 2113 1 47 . 1 1 41 41 LEU HD11 H 1 .93 0.03 . 2 . . . . . . . . 2113 1 48 . 1 1 41 41 LEU HD12 H 1 .93 0.03 . 2 . . . . . . . . 2113 1 49 . 1 1 41 41 LEU HD13 H 1 .93 0.03 . 2 . . . . . . . . 2113 1 50 . 1 1 41 41 LEU HD21 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 51 . 1 1 41 41 LEU HD22 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 52 . 1 1 41 41 LEU HD23 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 53 . 1 1 42 42 MET H H 1 8.09 0.03 . 1 . . . . . . . . 2113 1 54 . 1 1 42 42 MET HA H 1 4.27 0.03 . 1 . . . . . . . . 2113 1 55 . 1 1 43 43 LEU H H 1 7.82 0.03 . 1 . . . . . . . . 2113 1 56 . 1 1 43 43 LEU HB2 H 1 1.78 0.03 . 1 . . . . . . . . 2113 1 57 . 1 1 43 43 LEU HB3 H 1 1.78 0.03 . 1 . . . . . . . . 2113 1 58 . 1 1 43 43 LEU HG H 1 1.45 0.03 . 1 . . . . . . . . 2113 1 59 . 1 1 43 43 LEU HD11 H 1 1.06 0.03 . 2 . . . . . . . . 2113 1 60 . 1 1 43 43 LEU HD12 H 1 1.06 0.03 . 2 . . . . . . . . 2113 1 61 . 1 1 43 43 LEU HD13 H 1 1.06 0.03 . 2 . . . . . . . . 2113 1 62 . 1 1 43 43 LEU HD21 H 1 .96 0.03 . 2 . . . . . . . . 2113 1 63 . 1 1 43 43 LEU HD22 H 1 .96 0.03 . 2 . . . . . . . . 2113 1 64 . 1 1 43 43 LEU HD23 H 1 .96 0.03 . 2 . . . . . . . . 2113 1 65 . 1 1 44 44 THR H H 1 9.1 0.03 . 1 . . . . . . . . 2113 1 66 . 1 1 44 44 THR HB H 1 4.65 0.03 . 1 . . . . . . . . 2113 1 67 . 1 1 44 44 THR HG21 H 1 1.23 0.03 . 1 . . . . . . . . 2113 1 68 . 1 1 44 44 THR HG22 H 1 1.23 0.03 . 1 . . . . . . . . 2113 1 69 . 1 1 44 44 THR HG23 H 1 1.23 0.03 . 1 . . . . . . . . 2113 1 70 . 1 1 46 46 ASP H H 1 8.04 0.03 . 1 . . . . . . . . 2113 1 71 . 1 1 47 47 GLU H H 1 7.81 0.03 . 1 . . . . . . . . 2113 1 72 . 1 1 47 47 GLU HA H 1 3.93 0.03 . 1 . . . . . . . . 2113 1 73 . 1 1 47 47 GLU HB2 H 1 1.73 0.03 . 1 . . . . . . . . 2113 1 74 . 1 1 47 47 GLU HB3 H 1 1.73 0.03 . 1 . . . . . . . . 2113 1 75 . 1 1 47 47 GLU HG2 H 1 2.37 0.03 . 2 . . . . . . . . 2113 1 76 . 1 1 47 47 GLU HG3 H 1 2.3 0.03 . 2 . . . . . . . . 2113 1 77 . 1 1 49 49 GLU H H 1 7.77 0.03 . 1 . . . . . . . . 2113 1 78 . 1 1 50 50 ALA H H 1 7.93 0.03 . 1 . . . . . . . . 2113 1 79 . 1 1 50 50 ALA HA H 1 4.15 0.03 . 1 . . . . . . . . 2113 1 80 . 1 1 50 50 ALA HB1 H 1 1.52 0.03 . 1 . . . . . . . . 2113 1 81 . 1 1 50 50 ALA HB2 H 1 1.52 0.03 . 1 . . . . . . . . 2113 1 82 . 1 1 50 50 ALA HB3 H 1 1.52 0.03 . 1 . . . . . . . . 2113 1 83 . 1 1 51 51 LEU HB2 H 1 1.99 0.03 . 1 . . . . . . . . 2113 1 84 . 1 1 51 51 LEU HB3 H 1 1.99 0.03 . 1 . . . . . . . . 2113 1 85 . 1 1 51 51 LEU HG H 1 1.08 0.03 . 1 . . . . . . . . 2113 1 86 . 1 1 51 51 LEU HD11 H 1 .78 0.03 . 2 . . . . . . . . 2113 1 87 . 1 1 51 51 LEU HD12 H 1 .78 0.03 . 2 . . . . . . . . 2113 1 88 . 1 1 51 51 LEU HD13 H 1 .78 0.03 . 2 . . . . . . . . 2113 1 89 . 1 1 51 51 LEU HD21 H 1 .62 0.03 . 2 . . . . . . . . 2113 1 90 . 1 1 51 51 LEU HD22 H 1 .62 0.03 . 2 . . . . . . . . 2113 1 91 . 1 1 51 51 LEU HD23 H 1 .62 0.03 . 2 . . . . . . . . 2113 1 92 . 1 1 52 52 GLY H H 1 8.2 0.03 . 1 . . . . . . . . 2113 1 93 . 1 1 52 52 GLY HA2 H 1 3.85 0.03 . 2 . . . . . . . . 2113 1 94 . 1 1 52 52 GLY HA3 H 1 4.18 0.03 . 2 . . . . . . . . 2113 1 95 . 1 1 53 53 THR H H 1 8.26 0.03 . 1 . . . . . . . . 2113 1 96 . 1 1 53 53 THR HB H 1 4.42 0.03 . 1 . . . . . . . . 2113 1 97 . 1 1 55 55 VAL H H 1 7.85 0.03 . 1 . . . . . . . . 2113 1 98 . 1 1 56 56 ARG H H 1 7.22 0.03 . 1 . . . . . . . . 2113 1 99 . 1 1 57 57 ILE H H 1 8.16 0.03 . 1 . . . . . . . . 2113 1 100 . 1 1 57 57 ILE HB H 1 2.04 0.03 . 1 . . . . . . . . 2113 1 101 . 1 1 57 57 ILE HG12 H 1 1.82 0.03 . 2 . . . . . . . . 2113 1 102 . 1 1 57 57 ILE HG13 H 1 1.28 0.03 . 2 . . . . . . . . 2113 1 103 . 1 1 57 57 ILE HG21 H 1 .9 0.03 . 1 . . . . . . . . 2113 1 104 . 1 1 57 57 ILE HG22 H 1 .9 0.03 . 1 . . . . . . . . 2113 1 105 . 1 1 57 57 ILE HG23 H 1 .9 0.03 . 1 . . . . . . . . 2113 1 106 . 1 1 57 57 ILE HD11 H 1 .77 0.03 . 1 . . . . . . . . 2113 1 107 . 1 1 57 57 ILE HD12 H 1 .77 0.03 . 1 . . . . . . . . 2113 1 108 . 1 1 57 57 ILE HD13 H 1 .77 0.03 . 1 . . . . . . . . 2113 1 109 . 1 1 58 58 VAL H H 1 8.05 0.03 . 1 . . . . . . . . 2113 1 110 . 1 1 58 58 VAL HA H 1 3.51 0.03 . 1 . . . . . . . . 2113 1 111 . 1 1 58 58 VAL HB H 1 2.25 0.03 . 1 . . . . . . . . 2113 1 112 . 1 1 58 58 VAL HG11 H 1 1.1 0.03 . 2 . . . . . . . . 2113 1 113 . 1 1 58 58 VAL HG12 H 1 1.1 0.03 . 2 . . . . . . . . 2113 1 114 . 1 1 58 58 VAL HG13 H 1 1.1 0.03 . 2 . . . . . . . . 2113 1 115 . 1 1 58 58 VAL HG21 H 1 .9 0.03 . 2 . . . . . . . . 2113 1 116 . 1 1 58 58 VAL HG22 H 1 .9 0.03 . 2 . . . . . . . . 2113 1 117 . 1 1 58 58 VAL HG23 H 1 .9 0.03 . 2 . . . . . . . . 2113 1 118 . 1 1 59 59 GLU H H 1 8.45 0.03 . 1 . . . . . . . . 2113 1 119 . 1 1 59 59 GLU HG2 H 1 2.3 0.03 . 1 . . . . . . . . 2113 1 120 . 1 1 59 59 GLU HG3 H 1 2.3 0.03 . 1 . . . . . . . . 2113 1 121 . 1 1 60 60 GLU HA H 1 3.67 0.03 . 1 . . . . . . . . 2113 1 122 . 1 1 60 60 GLU HB2 H 1 2.12 0.03 . 2 . . . . . . . . 2113 1 123 . 1 1 60 60 GLU HB3 H 1 2.04 0.03 . 2 . . . . . . . . 2113 1 124 . 1 1 60 60 GLU HG2 H 1 2.54 0.03 . 1 . . . . . . . . 2113 1 125 . 1 1 60 60 GLU HG3 H 1 2.54 0.03 . 1 . . . . . . . . 2113 1 126 . 1 1 61 61 LEU H H 1 8.82 0.03 . 1 . . . . . . . . 2113 1 127 . 1 1 62 62 LEU HB2 H 1 2 0.03 . 1 . . . . . . . . 2113 1 128 . 1 1 62 62 LEU HB3 H 1 2 0.03 . 1 . . . . . . . . 2113 1 129 . 1 1 62 62 LEU HD11 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 130 . 1 1 62 62 LEU HD12 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 131 . 1 1 62 62 LEU HD13 H 1 .88 0.03 . 2 . . . . . . . . 2113 1 132 . 1 1 62 62 LEU HD21 H 1 .77 0.03 . 2 . . . . . . . . 2113 1 133 . 1 1 62 62 LEU HD22 H 1 .77 0.03 . 2 . . . . . . . . 2113 1 134 . 1 1 62 62 LEU HD23 H 1 .77 0.03 . 2 . . . . . . . . 2113 1 135 . 1 1 64 64 GLY H H 1 7.7 0.03 . 1 . . . . . . . . 2113 1 136 . 1 1 65 65 GLU HB2 H 1 2.14 0.03 . 1 . . . . . . . . 2113 1 137 . 1 1 65 65 GLU HB3 H 1 2.14 0.03 . 1 . . . . . . . . 2113 1 138 . 1 1 66 66 MET HA H 1 4.27 0.03 . 1 . . . . . . . . 2113 1 139 . 1 1 67 67 SER H H 1 8.7 0.03 . 1 . . . . . . . . 2113 1 140 . 1 1 68 68 ASN H H 1 7.78 0.03 . 1 . . . . . . . . 2113 1 141 . 1 1 69 69 ARG H H 1 8.21 0.03 . 1 . . . . . . . . 2113 1 142 . 1 1 70 70 GLU HA H 1 4.13 0.03 . 1 . . . . . . . . 2113 1 143 . 1 1 73 73 ASN H H 1 7.95 0.03 . 1 . . . . . . . . 2113 1 144 . 1 1 77 77 ALA H H 1 7.36 0.03 . 1 . . . . . . . . 2113 1 145 . 1 1 77 77 ALA HA H 1 4.47 0.03 . 1 . . . . . . . . 2113 1 146 . 1 1 78 78 GLY H H 1 7.36 0.03 . 1 . . . . . . . . 2113 1 147 . 1 1 78 78 GLY HA2 H 1 3.93 0.03 . 1 . . . . . . . . 2113 1 148 . 1 1 78 78 GLY HA3 H 1 3.93 0.03 . 1 . . . . . . . . 2113 1 149 . 1 1 79 79 ILE HA H 1 3.96 0.03 . 1 . . . . . . . . 2113 1 150 . 1 1 79 79 ILE HB H 1 1.93 0.03 . 1 . . . . . . . . 2113 1 151 . 1 1 79 79 ILE HG12 H 1 1.52 0.03 . 2 . . . . . . . . 2113 1 152 . 1 1 79 79 ILE HG13 H 1 1.39 0.03 . 2 . . . . . . . . 2113 1 153 . 1 1 79 79 ILE HG21 H 1 .96 0.03 . 1 . . . . . . . . 2113 1 154 . 1 1 79 79 ILE HG22 H 1 .96 0.03 . 1 . . . . . . . . 2113 1 155 . 1 1 79 79 ILE HG23 H 1 .96 0.03 . 1 . . . . . . . . 2113 1 156 . 1 1 79 79 ILE HD11 H 1 .88 0.03 . 1 . . . . . . . . 2113 1 157 . 1 1 79 79 ILE HD12 H 1 .88 0.03 . 1 . . . . . . . . 2113 1 158 . 1 1 79 79 ILE HD13 H 1 .88 0.03 . 1 . . . . . . . . 2113 1 159 . 1 1 80 80 ALA HA H 1 4.17 0.03 . 1 . . . . . . . . 2113 1 160 . 1 1 83 83 THR HA H 1 4.08 0.03 . 1 . . . . . . . . 2113 1 161 . 1 1 83 83 THR HB H 1 4.28 0.03 . 1 . . . . . . . . 2113 1 162 . 1 1 87 87 ASN H H 1 7.84 0.03 . 1 . . . . . . . . 2113 1 163 . 1 1 87 87 ASN HB2 H 1 2.92 0.03 . 1 . . . . . . . . 2113 1 164 . 1 1 87 87 ASN HB3 H 1 2.92 0.03 . 1 . . . . . . . . 2113 1 165 . 1 1 90 90 LYS H H 1 7.81 0.03 . 1 . . . . . . . . 2113 1 166 . 1 1 91 91 ALA H H 1 7.28 0.03 . 1 . . . . . . . . 2113 1 167 . 1 1 96 96 LEU HA H 1 4.48 0.03 . 1 . . . . . . . . 2113 1 168 . 1 1 96 96 LEU HD11 H 1 1.19 0.03 . 1 . . . . . . . . 2113 1 169 . 1 1 96 96 LEU HD12 H 1 1.19 0.03 . 1 . . . . . . . . 2113 1 170 . 1 1 96 96 LEU HD13 H 1 1.19 0.03 . 1 . . . . . . . . 2113 1 171 . 1 1 96 96 LEU HD21 H 1 1.19 0.03 . 1 . . . . . . . . 2113 1 172 . 1 1 96 96 LEU HD22 H 1 1.19 0.03 . 1 . . . . . . . . 2113 1 173 . 1 1 96 96 LEU HD23 H 1 1.19 0.03 . 1 . . . . . . . . 2113 1 174 . 1 1 101 101 GLU HG2 H 1 2.58 0.03 . 1 . . . . . . . . 2113 1 175 . 1 1 101 101 GLU HG3 H 1 2.58 0.03 . 1 . . . . . . . . 2113 1 176 . 1 1 103 103 VAL HB H 1 1.34 0.03 . 1 . . . . . . . . 2113 1 stop_ save_