data_126 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 126 _Entry.Title ; Some structural features of the iron-uptake regulation protein ; _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 Takeshi Saito . . . 126 2 M. Wormald . R. . 126 3 Robert Williams . J.P. . 126 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 126 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 271 126 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 . . 2010-06-10 . revision BMRB 'Complete natural source information' 126 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 126 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 126 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 126 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 126 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Saito, Takeshi, Wormald, M.R., Williams, Robert J. P., "Some structural features of the iron-uptake regulation protein," Eur. J. Biochem. 197, 29-38 (1991). ; _Citation.Title 'Some structural features of the iron-uptake regulation protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 197 _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 29 _Citation.Page_last 38 _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 Takeshi Saito . . . 126 1 2 M. Wormald . R. . 126 1 3 Robert Williams . J.P. . 126 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_iron-uptake_regulation_protein_(Fur) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_iron-uptake_regulation_protein_(Fur) _Assembly.Entry_ID 126 _Assembly.ID 1 _Assembly.Name 'iron-uptake regulation protein (Fur)' _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 'iron-uptake regulation protein (Fur)' 1 $iron-uptake_regulation_protein_(Fur) . . . . . . . . . 126 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'iron-uptake regulation protein (Fur)' system 126 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_iron-uptake_regulation_protein_(Fur) _Entity.Sf_category entity _Entity.Sf_framecode iron-uptake_regulation_protein_(Fur) _Entity.Entry_ID 126 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'iron-uptake regulation protein (Fur)' _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 ; XXXXXXXXXXXXXXXXXXXX XXXXXXXXXNHHXSAXDLYX XXXXXXXXXXLATVYXVLXQ FXXXXIVTXHXFEGGXSVFX LTXXHXHDHLXXXXXXXXXE FSDDSXXXXXXEIAAKHXIX LTNHSLYXYGHCAXXXXXXX XHAH ; _Entity.Polymer_seq_one_letter_code ; XXXXXXXXXXXXXXXXXXXX XXXXXXXXXNHHXSAXDLYX XXXXXXXXXXLATVYXVLXQ FXXXXIVTXHXFEGGXSVFX LTXXHXHDHLXXXXXXXXXE FSDDSXXXXXXEIAAKHXIX LTNHSLYXYGHCAXXXXXXX XHAH ; _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 144 _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 2005-12-09 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'iron-uptake regulation protein (Fur)' common 126 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 . 126 1 2 . X . 126 1 3 . X . 126 1 4 . X . 126 1 5 . X . 126 1 6 . X . 126 1 7 . X . 126 1 8 . X . 126 1 9 . X . 126 1 10 . X . 126 1 11 . X . 126 1 12 . X . 126 1 13 . X . 126 1 14 . X . 126 1 15 . X . 126 1 16 . X . 126 1 17 . X . 126 1 18 . X . 126 1 19 . X . 126 1 20 . X . 126 1 21 . X . 126 1 22 . X . 126 1 23 . X . 126 1 24 . X . 126 1 25 . X . 126 1 26 . X . 126 1 27 . X . 126 1 28 . X . 126 1 29 . X . 126 1 30 . ASN . 126 1 31 . HIS . 126 1 32 . HIS . 126 1 33 . X . 126 1 34 . SER . 126 1 35 . ALA . 126 1 36 . X . 126 1 37 . ASP . 126 1 38 . LEU . 126 1 39 . TYR . 126 1 40 . X . 126 1 41 . X . 126 1 42 . X . 126 1 43 . X . 126 1 44 . X . 126 1 45 . X . 126 1 46 . X . 126 1 47 . X . 126 1 48 . X . 126 1 49 . X . 126 1 50 . X . 126 1 51 . LEU . 126 1 52 . ALA . 126 1 53 . THR . 126 1 54 . VAL . 126 1 55 . TYR . 126 1 56 . X . 126 1 57 . VAL . 126 1 58 . LEU . 126 1 59 . X . 126 1 60 . GLN . 126 1 61 . PHE . 126 1 62 . X . 126 1 63 . X . 126 1 64 . X . 126 1 65 . X . 126 1 66 . ILE . 126 1 67 . VAL . 126 1 68 . THR . 126 1 69 . X . 126 1 70 . HIS . 126 1 71 . X . 126 1 72 . PHE . 126 1 73 . GLU . 126 1 74 . GLY . 126 1 75 . GLY . 126 1 76 . X . 126 1 77 . SER . 126 1 78 . VAL . 126 1 79 . PHE . 126 1 80 . X . 126 1 81 . LEU . 126 1 82 . THR . 126 1 83 . X . 126 1 84 . X . 126 1 85 . HIS . 126 1 86 . X . 126 1 87 . HIS . 126 1 88 . ASP . 126 1 89 . HIS . 126 1 90 . LEU . 126 1 91 . X . 126 1 92 . X . 126 1 93 . X . 126 1 94 . X . 126 1 95 . X . 126 1 96 . X . 126 1 97 . X . 126 1 98 . X . 126 1 99 . X . 126 1 100 . GLU . 126 1 101 . PHE . 126 1 102 . SER . 126 1 103 . ASP . 126 1 104 . ASP . 126 1 105 . SER . 126 1 106 . X . 126 1 107 . X . 126 1 108 . X . 126 1 109 . X . 126 1 110 . X . 126 1 111 . X . 126 1 112 . GLU . 126 1 113 . ILE . 126 1 114 . ALA . 126 1 115 . ALA . 126 1 116 . LYS . 126 1 117 . HIS . 126 1 118 . X . 126 1 119 . ILE . 126 1 120 . X . 126 1 121 . LEU . 126 1 122 . THR . 126 1 123 . ASN . 126 1 124 . HIS . 126 1 125 . SER . 126 1 126 . LEU . 126 1 127 . TYR . 126 1 128 . X . 126 1 129 . TYR . 126 1 130 . GLY . 126 1 131 . HIS . 126 1 132 . CYS . 126 1 133 . ALA . 126 1 134 . X . 126 1 135 . X . 126 1 136 . X . 126 1 137 . X . 126 1 138 . X . 126 1 139 . X . 126 1 140 . X . 126 1 141 . X . 126 1 142 . HIS . 126 1 143 . ALA . 126 1 144 . HIS . 126 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 1 126 1 . X 2 2 126 1 . X 3 3 126 1 . X 4 4 126 1 . X 5 5 126 1 . X 6 6 126 1 . X 7 7 126 1 . X 8 8 126 1 . X 9 9 126 1 . X 10 10 126 1 . X 11 11 126 1 . X 12 12 126 1 . X 13 13 126 1 . X 14 14 126 1 . X 15 15 126 1 . X 16 16 126 1 . X 17 17 126 1 . X 18 18 126 1 . X 19 19 126 1 . X 20 20 126 1 . X 21 21 126 1 . X 22 22 126 1 . X 23 23 126 1 . X 24 24 126 1 . X 25 25 126 1 . X 26 26 126 1 . X 27 27 126 1 . X 28 28 126 1 . X 29 29 126 1 . ASN 30 30 126 1 . HIS 31 31 126 1 . HIS 32 32 126 1 . X 33 33 126 1 . SER 34 34 126 1 . ALA 35 35 126 1 . X 36 36 126 1 . ASP 37 37 126 1 . LEU 38 38 126 1 . TYR 39 39 126 1 . X 40 40 126 1 . X 41 41 126 1 . X 42 42 126 1 . X 43 43 126 1 . X 44 44 126 1 . X 45 45 126 1 . X 46 46 126 1 . X 47 47 126 1 . X 48 48 126 1 . X 49 49 126 1 . X 50 50 126 1 . LEU 51 51 126 1 . ALA 52 52 126 1 . THR 53 53 126 1 . VAL 54 54 126 1 . TYR 55 55 126 1 . X 56 56 126 1 . VAL 57 57 126 1 . LEU 58 58 126 1 . X 59 59 126 1 . GLN 60 60 126 1 . PHE 61 61 126 1 . X 62 62 126 1 . X 63 63 126 1 . X 64 64 126 1 . X 65 65 126 1 . ILE 66 66 126 1 . VAL 67 67 126 1 . THR 68 68 126 1 . X 69 69 126 1 . HIS 70 70 126 1 . X 71 71 126 1 . PHE 72 72 126 1 . GLU 73 73 126 1 . GLY 74 74 126 1 . GLY 75 75 126 1 . X 76 76 126 1 . SER 77 77 126 1 . VAL 78 78 126 1 . PHE 79 79 126 1 . X 80 80 126 1 . LEU 81 81 126 1 . THR 82 82 126 1 . X 83 83 126 1 . X 84 84 126 1 . HIS 85 85 126 1 . X 86 86 126 1 . HIS 87 87 126 1 . ASP 88 88 126 1 . HIS 89 89 126 1 . LEU 90 90 126 1 . X 91 91 126 1 . X 92 92 126 1 . X 93 93 126 1 . X 94 94 126 1 . X 95 95 126 1 . X 96 96 126 1 . X 97 97 126 1 . X 98 98 126 1 . X 99 99 126 1 . GLU 100 100 126 1 . PHE 101 101 126 1 . SER 102 102 126 1 . ASP 103 103 126 1 . ASP 104 104 126 1 . SER 105 105 126 1 . X 106 106 126 1 . X 107 107 126 1 . X 108 108 126 1 . X 109 109 126 1 . X 110 110 126 1 . X 111 111 126 1 . GLU 112 112 126 1 . ILE 113 113 126 1 . ALA 114 114 126 1 . ALA 115 115 126 1 . LYS 116 116 126 1 . HIS 117 117 126 1 . X 118 118 126 1 . ILE 119 119 126 1 . X 120 120 126 1 . LEU 121 121 126 1 . THR 122 122 126 1 . ASN 123 123 126 1 . HIS 124 124 126 1 . SER 125 125 126 1 . LEU 126 126 126 1 . TYR 127 127 126 1 . X 128 128 126 1 . TYR 129 129 126 1 . GLY 130 130 126 1 . HIS 131 131 126 1 . CYS 132 132 126 1 . ALA 133 133 126 1 . X 134 134 126 1 . X 135 135 126 1 . X 136 136 126 1 . X 137 137 126 1 . X 138 138 126 1 . X 139 139 126 1 . X 140 140 126 1 . X 141 141 126 1 . HIS 142 142 126 1 . ALA 143 143 126 1 . HIS 144 144 126 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 126 _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 $iron-uptake_regulation_protein_(Fur) . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli K12 . . . . . . . . . . . . . . . . . . . . 126 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 126 _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 $iron-uptake_regulation_protein_(Fur) . 'not available' 'Escherichia coli' . . . Escherichia coli JR845 . . . . . . . . . . . . . . . . . . . . . . 126 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 126 _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 126 _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 8.4 . na 126 1 temperature 300 . K 126 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 126 _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 126 _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' . . 126 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 126 _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 . . . . . . . . . . . . . . . . 126 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 126 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 126 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 126 _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 . 126 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 30 30 ASN HA H 1 3.72 . . 1 . . . . . . . . 126 1 2 . 1 1 30 30 ASN HB2 H 1 2.02 . . 2 . . . . . . . . 126 1 3 . 1 1 30 30 ASN HB3 H 1 2.4 . . 2 . . . . . . . . 126 1 4 . 1 1 31 31 HIS HB2 H 1 3.47 . . 2 . . . . . . . . 126 1 5 . 1 1 31 31 HIS HB3 H 1 3.22 . . 2 . . . . . . . . 126 1 6 . 1 1 34 34 SER HA H 1 4.83 . . 1 . . . . . . . . 126 1 7 . 1 1 34 34 SER HB2 H 1 3.54 . . 2 . . . . . . . . 126 1 8 . 1 1 34 34 SER HB3 H 1 3.83 . . 2 . . . . . . . . 126 1 9 . 1 1 35 35 ALA HA H 1 4.51 . . 1 . . . . . . . . 126 1 10 . 1 1 35 35 ALA HB1 H 1 1.17 . . 1 . . . . . . . . 126 1 11 . 1 1 35 35 ALA HB2 H 1 1.17 . . 1 . . . . . . . . 126 1 12 . 1 1 35 35 ALA HB3 H 1 1.17 . . 1 . . . . . . . . 126 1 13 . 1 1 37 37 ASP HA H 1 4.03 . . 1 . . . . . . . . 126 1 14 . 1 1 37 37 ASP HB2 H 1 2.58 . . 2 . . . . . . . . 126 1 15 . 1 1 37 37 ASP HB3 H 1 3.1 . . 2 . . . . . . . . 126 1 16 . 1 1 38 38 LEU HA H 1 5.28 . . 1 . . . . . . . . 126 1 17 . 1 1 38 38 LEU HD11 H 1 1.12 . . 2 . . . . . . . . 126 1 18 . 1 1 38 38 LEU HD12 H 1 1.12 . . 2 . . . . . . . . 126 1 19 . 1 1 38 38 LEU HD13 H 1 1.12 . . 2 . . . . . . . . 126 1 20 . 1 1 38 38 LEU HD21 H 1 1.27 . . 2 . . . . . . . . 126 1 21 . 1 1 38 38 LEU HD22 H 1 1.27 . . 2 . . . . . . . . 126 1 22 . 1 1 38 38 LEU HD23 H 1 1.27 . . 2 . . . . . . . . 126 1 23 . 1 1 39 39 TYR H H 1 9.18 . . 1 . . . . . . . . 126 1 24 . 1 1 39 39 TYR HA H 1 4.17 . . 1 . . . . . . . . 126 1 25 . 1 1 39 39 TYR HB2 H 1 2.83 . . 2 . . . . . . . . 126 1 26 . 1 1 39 39 TYR HB3 H 1 3.17 . . 2 . . . . . . . . 126 1 27 . 1 1 51 51 LEU H H 1 8.96 . . 1 . . . . . . . . 126 1 28 . 1 1 51 51 LEU HA H 1 3.38 . . 1 . . . . . . . . 126 1 29 . 1 1 51 51 LEU HB2 H 1 1.34 . . 2 . . . . . . . . 126 1 30 . 1 1 51 51 LEU HB3 H 1 1.67 . . 2 . . . . . . . . 126 1 31 . 1 1 51 51 LEU HG H 1 .67 . . 1 . . . . . . . . 126 1 32 . 1 1 51 51 LEU HD11 H 1 .4 . . 2 . . . . . . . . 126 1 33 . 1 1 51 51 LEU HD12 H 1 .4 . . 2 . . . . . . . . 126 1 34 . 1 1 51 51 LEU HD13 H 1 .4 . . 2 . . . . . . . . 126 1 35 . 1 1 51 51 LEU HD21 H 1 .48 . . 2 . . . . . . . . 126 1 36 . 1 1 51 51 LEU HD22 H 1 .48 . . 2 . . . . . . . . 126 1 37 . 1 1 51 51 LEU HD23 H 1 .48 . . 2 . . . . . . . . 126 1 38 . 1 1 52 52 ALA H H 1 8.16 . . 1 . . . . . . . . 126 1 39 . 1 1 52 52 ALA HA H 1 5.6 . . 1 . . . . . . . . 126 1 40 . 1 1 52 52 ALA HB1 H 1 1.86 . . 1 . . . . . . . . 126 1 41 . 1 1 52 52 ALA HB2 H 1 1.86 . . 1 . . . . . . . . 126 1 42 . 1 1 52 52 ALA HB3 H 1 1.86 . . 1 . . . . . . . . 126 1 43 . 1 1 53 53 THR H H 1 6.98 . . 1 . . . . . . . . 126 1 44 . 1 1 53 53 THR HA H 1 4.65 . . 1 . . . . . . . . 126 1 45 . 1 1 53 53 THR HB H 1 4.23 . . 1 . . . . . . . . 126 1 46 . 1 1 53 53 THR HG21 H 1 1.35 . . 1 . . . . . . . . 126 1 47 . 1 1 53 53 THR HG22 H 1 1.35 . . 1 . . . . . . . . 126 1 48 . 1 1 53 53 THR HG23 H 1 1.35 . . 1 . . . . . . . . 126 1 49 . 1 1 54 54 VAL HA H 1 4.02 . . 1 . . . . . . . . 126 1 50 . 1 1 54 54 VAL HB H 1 2.56 . . 1 . . . . . . . . 126 1 51 . 1 1 54 54 VAL HG11 H 1 .86 . . 2 . . . . . . . . 126 1 52 . 1 1 54 54 VAL HG12 H 1 .86 . . 2 . . . . . . . . 126 1 53 . 1 1 54 54 VAL HG13 H 1 .86 . . 2 . . . . . . . . 126 1 54 . 1 1 54 54 VAL HG21 H 1 1.08 . . 2 . . . . . . . . 126 1 55 . 1 1 54 54 VAL HG22 H 1 1.08 . . 2 . . . . . . . . 126 1 56 . 1 1 54 54 VAL HG23 H 1 1.08 . . 2 . . . . . . . . 126 1 57 . 1 1 57 57 VAL HA H 1 3.47 . . 1 . . . . . . . . 126 1 58 . 1 1 57 57 VAL HB H 1 1.55 . . 1 . . . . . . . . 126 1 59 . 1 1 57 57 VAL HG11 H 1 .09 . . 2 . . . . . . . . 126 1 60 . 1 1 57 57 VAL HG12 H 1 .09 . . 2 . . . . . . . . 126 1 61 . 1 1 57 57 VAL HG13 H 1 .09 . . 2 . . . . . . . . 126 1 62 . 1 1 57 57 VAL HG21 H 1 .78 . . 2 . . . . . . . . 126 1 63 . 1 1 57 57 VAL HG22 H 1 .78 . . 2 . . . . . . . . 126 1 64 . 1 1 57 57 VAL HG23 H 1 .78 . . 2 . . . . . . . . 126 1 65 . 1 1 58 58 LEU HA H 1 4.2 . . 1 . . . . . . . . 126 1 66 . 1 1 58 58 LEU HB2 H 1 .67 . . 2 . . . . . . . . 126 1 67 . 1 1 58 58 LEU HB3 H 1 1.17 . . 2 . . . . . . . . 126 1 68 . 1 1 58 58 LEU HG H 1 .51 . . 1 . . . . . . . . 126 1 69 . 1 1 58 58 LEU HD11 H 1 .4 . . 2 . . . . . . . . 126 1 70 . 1 1 58 58 LEU HD12 H 1 .4 . . 2 . . . . . . . . 126 1 71 . 1 1 58 58 LEU HD13 H 1 .4 . . 2 . . . . . . . . 126 1 72 . 1 1 58 58 LEU HD21 H 1 .04 . . 2 . . . . . . . . 126 1 73 . 1 1 58 58 LEU HD22 H 1 .04 . . 2 . . . . . . . . 126 1 74 . 1 1 58 58 LEU HD23 H 1 .04 . . 2 . . . . . . . . 126 1 75 . 1 1 60 60 GLN HA H 1 3.65 . . 1 . . . . . . . . 126 1 76 . 1 1 60 60 GLN HB2 H 1 .1 . . 2 . . . . . . . . 126 1 77 . 1 1 60 60 GLN HB3 H 1 1.43 . . 2 . . . . . . . . 126 1 78 . 1 1 60 60 GLN HG2 H 1 1.65 . . 2 . . . . . . . . 126 1 79 . 1 1 60 60 GLN HG3 H 1 1.83 . . 2 . . . . . . . . 126 1 80 . 1 1 61 61 PHE HA H 1 4.48 . . 1 . . . . . . . . 126 1 81 . 1 1 61 61 PHE HB2 H 1 2.7 . . 2 . . . . . . . . 126 1 82 . 1 1 61 61 PHE HB3 H 1 2.48 . . 2 . . . . . . . . 126 1 83 . 1 1 66 66 ILE HA H 1 3.08 . . 1 . . . . . . . . 126 1 84 . 1 1 66 66 ILE HB H 1 1.1 . . 1 . . . . . . . . 126 1 85 . 1 1 66 66 ILE HD11 H 1 -.1 . . 1 . . . . . . . . 126 1 86 . 1 1 66 66 ILE HD12 H 1 -.1 . . 1 . . . . . . . . 126 1 87 . 1 1 66 66 ILE HD13 H 1 -.1 . . 1 . . . . . . . . 126 1 88 . 1 1 67 67 VAL HA H 1 3.45 . . 1 . . . . . . . . 126 1 89 . 1 1 67 67 VAL HB H 1 1.88 . . 1 . . . . . . . . 126 1 90 . 1 1 67 67 VAL HG11 H 1 .91 . . 2 . . . . . . . . 126 1 91 . 1 1 67 67 VAL HG12 H 1 .91 . . 2 . . . . . . . . 126 1 92 . 1 1 67 67 VAL HG13 H 1 .91 . . 2 . . . . . . . . 126 1 93 . 1 1 67 67 VAL HG21 H 1 1.06 . . 2 . . . . . . . . 126 1 94 . 1 1 67 67 VAL HG22 H 1 1.06 . . 2 . . . . . . . . 126 1 95 . 1 1 67 67 VAL HG23 H 1 1.06 . . 2 . . . . . . . . 126 1 96 . 1 1 68 68 THR HA H 1 4.27 . . 1 . . . . . . . . 126 1 97 . 1 1 68 68 THR HB H 1 3.66 . . 1 . . . . . . . . 126 1 98 . 1 1 68 68 THR HG21 H 1 .65 . . 1 . . . . . . . . 126 1 99 . 1 1 68 68 THR HG22 H 1 .65 . . 1 . . . . . . . . 126 1 100 . 1 1 68 68 THR HG23 H 1 .65 . . 1 . . . . . . . . 126 1 101 . 1 1 70 70 HIS HA H 1 4.97 . . 1 . . . . . . . . 126 1 102 . 1 1 70 70 HIS HB2 H 1 3.69 . . 2 . . . . . . . . 126 1 103 . 1 1 70 70 HIS HB3 H 1 2.68 . . 2 . . . . . . . . 126 1 104 . 1 1 73 73 GLU HA H 1 4.8 . . 1 . . . . . . . . 126 1 105 . 1 1 73 73 GLU HB2 H 1 .9 . . 2 . . . . . . . . 126 1 106 . 1 1 73 73 GLU HB3 H 1 1.12 . . 2 . . . . . . . . 126 1 107 . 1 1 73 73 GLU HG2 H 1 1.26 . . 2 . . . . . . . . 126 1 108 . 1 1 73 73 GLU HG3 H 1 1.49 . . 2 . . . . . . . . 126 1 109 . 1 1 74 74 GLY HA2 H 1 3.65 . . 2 . . . . . . . . 126 1 110 . 1 1 74 74 GLY HA3 H 1 3.92 . . 2 . . . . . . . . 126 1 111 . 1 1 75 75 GLY HA2 H 1 3.93 . . 2 . . . . . . . . 126 1 112 . 1 1 75 75 GLY HA3 H 1 4.29 . . 2 . . . . . . . . 126 1 113 . 1 1 77 77 SER HA H 1 4.04 . . 1 . . . . . . . . 126 1 114 . 1 1 77 77 SER HB2 H 1 1.5 . . 2 . . . . . . . . 126 1 115 . 1 1 77 77 SER HB3 H 1 3.93 . . 2 . . . . . . . . 126 1 116 . 1 1 78 78 VAL HA H 1 3.37 . . 1 . . . . . . . . 126 1 117 . 1 1 78 78 VAL HB H 1 1.2 . . 1 . . . . . . . . 126 1 118 . 1 1 78 78 VAL HG11 H 1 .43 . . 2 . . . . . . . . 126 1 119 . 1 1 78 78 VAL HG12 H 1 .43 . . 2 . . . . . . . . 126 1 120 . 1 1 78 78 VAL HG13 H 1 .43 . . 2 . . . . . . . . 126 1 121 . 1 1 78 78 VAL HG21 H 1 .83 . . 2 . . . . . . . . 126 1 122 . 1 1 78 78 VAL HG22 H 1 .83 . . 2 . . . . . . . . 126 1 123 . 1 1 78 78 VAL HG23 H 1 .83 . . 2 . . . . . . . . 126 1 124 . 1 1 79 79 PHE H H 1 9.23 . . 1 . . . . . . . . 126 1 125 . 1 1 79 79 PHE HA H 1 3.88 . . 1 . . . . . . . . 126 1 126 . 1 1 79 79 PHE HB2 H 1 2.38 . . 2 . . . . . . . . 126 1 127 . 1 1 79 79 PHE HB3 H 1 2.2 . . 2 . . . . . . . . 126 1 128 . 1 1 81 81 LEU HA H 1 5.23 . . 1 . . . . . . . . 126 1 129 . 1 1 81 81 LEU HB2 H 1 .67 . . 2 . . . . . . . . 126 1 130 . 1 1 81 81 LEU HB3 H 1 .77 . . 2 . . . . . . . . 126 1 131 . 1 1 81 81 LEU HG H 1 .53 . . 1 . . . . . . . . 126 1 132 . 1 1 81 81 LEU HD11 H 1 .04 . . 2 . . . . . . . . 126 1 133 . 1 1 81 81 LEU HD12 H 1 .04 . . 2 . . . . . . . . 126 1 134 . 1 1 81 81 LEU HD13 H 1 .04 . . 2 . . . . . . . . 126 1 135 . 1 1 81 81 LEU HD21 H 1 .09 . . 2 . . . . . . . . 126 1 136 . 1 1 81 81 LEU HD22 H 1 .09 . . 2 . . . . . . . . 126 1 137 . 1 1 81 81 LEU HD23 H 1 .09 . . 2 . . . . . . . . 126 1 138 . 1 1 82 82 THR HA H 1 4.35 . . 1 . . . . . . . . 126 1 139 . 1 1 82 82 THR HB H 1 4.1 . . 1 . . . . . . . . 126 1 140 . 1 1 82 82 THR HG21 H 1 1.22 . . 1 . . . . . . . . 126 1 141 . 1 1 82 82 THR HG22 H 1 1.22 . . 1 . . . . . . . . 126 1 142 . 1 1 82 82 THR HG23 H 1 1.22 . . 1 . . . . . . . . 126 1 143 . 1 1 87 87 HIS HA H 1 4.52 . . 1 . . . . . . . . 126 1 144 . 1 1 87 87 HIS HB2 H 1 3.11 . . 2 . . . . . . . . 126 1 145 . 1 1 87 87 HIS HB3 H 1 3 . . 2 . . . . . . . . 126 1 146 . 1 1 88 88 ASP HA H 1 5.02 . . 1 . . . . . . . . 126 1 147 . 1 1 88 88 ASP HB2 H 1 1.9 . . 2 . . . . . . . . 126 1 148 . 1 1 88 88 ASP HB3 H 1 2.03 . . 2 . . . . . . . . 126 1 149 . 1 1 90 90 LEU HA H 1 4.42 . . 1 . . . . . . . . 126 1 150 . 1 1 90 90 LEU HB2 H 1 1.3 . . 1 . . . . . . . . 126 1 151 . 1 1 90 90 LEU HB3 H 1 1.3 . . 1 . . . . . . . . 126 1 152 . 1 1 90 90 LEU HG H 1 1.03 . . 1 . . . . . . . . 126 1 153 . 1 1 90 90 LEU HD11 H 1 .56 . . 2 . . . . . . . . 126 1 154 . 1 1 90 90 LEU HD12 H 1 .56 . . 2 . . . . . . . . 126 1 155 . 1 1 90 90 LEU HD13 H 1 .56 . . 2 . . . . . . . . 126 1 156 . 1 1 90 90 LEU HD21 H 1 .72 . . 2 . . . . . . . . 126 1 157 . 1 1 90 90 LEU HD22 H 1 .72 . . 2 . . . . . . . . 126 1 158 . 1 1 90 90 LEU HD23 H 1 .72 . . 2 . . . . . . . . 126 1 159 . 1 1 100 100 GLU HA H 1 4.44 . . 1 . . . . . . . . 126 1 160 . 1 1 100 100 GLU HB2 H 1 1.3 . . 2 . . . . . . . . 126 1 161 . 1 1 100 100 GLU HB3 H 1 1.48 . . 2 . . . . . . . . 126 1 162 . 1 1 100 100 GLU HG2 H 1 1.63 . . 2 . . . . . . . . 126 1 163 . 1 1 100 100 GLU HG3 H 1 1.75 . . 2 . . . . . . . . 126 1 164 . 1 1 101 101 PHE HA H 1 4.86 . . 1 . . . . . . . . 126 1 165 . 1 1 101 101 PHE HB2 H 1 2.77 . . 2 . . . . . . . . 126 1 166 . 1 1 101 101 PHE HB3 H 1 3.28 . . 2 . . . . . . . . 126 1 167 . 1 1 102 102 SER HA H 1 5.06 . . 1 . . . . . . . . 126 1 168 . 1 1 102 102 SER HB2 H 1 2.51 . . 2 . . . . . . . . 126 1 169 . 1 1 102 102 SER HB3 H 1 2.65 . . 2 . . . . . . . . 126 1 170 . 1 1 103 103 ASP HA H 1 4.12 . . 1 . . . . . . . . 126 1 171 . 1 1 103 103 ASP HB2 H 1 2.01 . . 2 . . . . . . . . 126 1 172 . 1 1 103 103 ASP HB3 H 1 2.25 . . 2 . . . . . . . . 126 1 173 . 1 1 104 104 ASP HA H 1 4.26 . . 1 . . . . . . . . 126 1 174 . 1 1 104 104 ASP HB2 H 1 1.75 . . 2 . . . . . . . . 126 1 175 . 1 1 104 104 ASP HB3 H 1 1.82 . . 2 . . . . . . . . 126 1 176 . 1 1 105 105 SER HA H 1 5.3 . . 1 . . . . . . . . 126 1 177 . 1 1 105 105 SER HB2 H 1 3.38 . . 2 . . . . . . . . 126 1 178 . 1 1 105 105 SER HB3 H 1 3.45 . . 2 . . . . . . . . 126 1 179 . 1 1 112 112 GLU H H 1 9.42 . . 1 . . . . . . . . 126 1 180 . 1 1 112 112 GLU HA H 1 4.42 . . 1 . . . . . . . . 126 1 181 . 1 1 113 113 ILE H H 1 7.65 . . 1 . . . . . . . . 126 1 182 . 1 1 113 113 ILE HA H 1 4.58 . . 1 . . . . . . . . 126 1 183 . 1 1 113 113 ILE HB H 1 1.32 . . 1 . . . . . . . . 126 1 184 . 1 1 113 113 ILE HD11 H 1 .2 . . 1 . . . . . . . . 126 1 185 . 1 1 113 113 ILE HD12 H 1 .2 . . 1 . . . . . . . . 126 1 186 . 1 1 113 113 ILE HD13 H 1 .2 . . 1 . . . . . . . . 126 1 187 . 1 1 114 114 ALA H H 1 8.31 . . 1 . . . . . . . . 126 1 188 . 1 1 114 114 ALA HA H 1 4.13 . . 1 . . . . . . . . 126 1 189 . 1 1 114 114 ALA HB1 H 1 1.31 . . 1 . . . . . . . . 126 1 190 . 1 1 114 114 ALA HB2 H 1 1.31 . . 1 . . . . . . . . 126 1 191 . 1 1 114 114 ALA HB3 H 1 1.31 . . 1 . . . . . . . . 126 1 192 . 1 1 115 115 ALA H H 1 8.18 . . 1 . . . . . . . . 126 1 193 . 1 1 115 115 ALA HA H 1 4.1 . . 1 . . . . . . . . 126 1 194 . 1 1 115 115 ALA HB1 H 1 1.53 . . 1 . . . . . . . . 126 1 195 . 1 1 115 115 ALA HB2 H 1 1.53 . . 1 . . . . . . . . 126 1 196 . 1 1 115 115 ALA HB3 H 1 1.53 . . 1 . . . . . . . . 126 1 197 . 1 1 116 116 LYS H H 1 7.82 . . 1 . . . . . . . . 126 1 198 . 1 1 116 116 LYS HA H 1 4.02 . . 1 . . . . . . . . 126 1 199 . 1 1 116 116 LYS HB2 H 1 1.53 . . 2 . . . . . . . . 126 1 200 . 1 1 116 116 LYS HB3 H 1 1.88 . . 2 . . . . . . . . 126 1 201 . 1 1 116 116 LYS HG2 H 1 1.03 . . 1 . . . . . . . . 126 1 202 . 1 1 116 116 LYS HG3 H 1 1.03 . . 1 . . . . . . . . 126 1 203 . 1 1 116 116 LYS HD2 H 1 1.33 . . 1 . . . . . . . . 126 1 204 . 1 1 116 116 LYS HD3 H 1 1.33 . . 1 . . . . . . . . 126 1 205 . 1 1 117 117 HIS HA H 1 4.58 . . 1 . . . . . . . . 126 1 206 . 1 1 117 117 HIS HB2 H 1 3.52 . . 2 . . . . . . . . 126 1 207 . 1 1 117 117 HIS HB3 H 1 3.75 . . 2 . . . . . . . . 126 1 208 . 1 1 119 119 ILE HA H 1 3.46 . . 1 . . . . . . . . 126 1 209 . 1 1 119 119 ILE HB H 1 1.88 . . 1 . . . . . . . . 126 1 210 . 1 1 119 119 ILE HD11 H 1 .02 . . 1 . . . . . . . . 126 1 211 . 1 1 119 119 ILE HD12 H 1 .02 . . 1 . . . . . . . . 126 1 212 . 1 1 119 119 ILE HD13 H 1 .02 . . 1 . . . . . . . . 126 1 213 . 1 1 121 121 LEU HA H 1 3.56 . . 1 . . . . . . . . 126 1 214 . 1 1 121 121 LEU HD11 H 1 .55 . . 2 . . . . . . . . 126 1 215 . 1 1 121 121 LEU HD12 H 1 .55 . . 2 . . . . . . . . 126 1 216 . 1 1 121 121 LEU HD13 H 1 .55 . . 2 . . . . . . . . 126 1 217 . 1 1 121 121 LEU HD21 H 1 .8 . . 2 . . . . . . . . 126 1 218 . 1 1 121 121 LEU HD22 H 1 .8 . . 2 . . . . . . . . 126 1 219 . 1 1 121 121 LEU HD23 H 1 .8 . . 2 . . . . . . . . 126 1 220 . 1 1 122 122 THR H H 1 6.82 . . 1 . . . . . . . . 126 1 221 . 1 1 122 122 THR HA H 1 4.42 . . 1 . . . . . . . . 126 1 222 . 1 1 122 122 THR HB H 1 3.88 . . 1 . . . . . . . . 126 1 223 . 1 1 122 122 THR HG21 H 1 1.2 . . 1 . . . . . . . . 126 1 224 . 1 1 122 122 THR HG22 H 1 1.2 . . 1 . . . . . . . . 126 1 225 . 1 1 122 122 THR HG23 H 1 1.2 . . 1 . . . . . . . . 126 1 226 . 1 1 123 123 ASN H H 1 8.68 . . 1 . . . . . . . . 126 1 227 . 1 1 123 123 ASN HA H 1 4.08 . . 1 . . . . . . . . 126 1 228 . 1 1 123 123 ASN HB2 H 1 2.21 . . 2 . . . . . . . . 126 1 229 . 1 1 123 123 ASN HB3 H 1 2.5 . . 2 . . . . . . . . 126 1 230 . 1 1 124 124 HIS H H 1 9.89 . . 1 . . . . . . . . 126 1 231 . 1 1 124 124 HIS HA H 1 4.76 . . 1 . . . . . . . . 126 1 232 . 1 1 124 124 HIS HB2 H 1 3.04 . . 2 . . . . . . . . 126 1 233 . 1 1 124 124 HIS HB3 H 1 3.39 . . 2 . . . . . . . . 126 1 234 . 1 1 125 125 SER H H 1 8.1 . . 1 . . . . . . . . 126 1 235 . 1 1 125 125 SER HA H 1 4.97 . . 1 . . . . . . . . 126 1 236 . 1 1 125 125 SER HB2 H 1 3.18 . . 2 . . . . . . . . 126 1 237 . 1 1 125 125 SER HB3 H 1 3.36 . . 2 . . . . . . . . 126 1 238 . 1 1 126 126 LEU H H 1 9.58 . . 1 . . . . . . . . 126 1 239 . 1 1 126 126 LEU HA H 1 4.85 . . 1 . . . . . . . . 126 1 240 . 1 1 126 126 LEU HG H 1 1.35 . . 1 . . . . . . . . 126 1 241 . 1 1 126 126 LEU HD11 H 1 .45 . . 2 . . . . . . . . 126 1 242 . 1 1 126 126 LEU HD12 H 1 .45 . . 2 . . . . . . . . 126 1 243 . 1 1 126 126 LEU HD13 H 1 .45 . . 2 . . . . . . . . 126 1 244 . 1 1 126 126 LEU HD21 H 1 .68 . . 2 . . . . . . . . 126 1 245 . 1 1 126 126 LEU HD22 H 1 .68 . . 2 . . . . . . . . 126 1 246 . 1 1 126 126 LEU HD23 H 1 .68 . . 2 . . . . . . . . 126 1 247 . 1 1 130 130 GLY HA2 H 1 3.2 . . 2 . . . . . . . . 126 1 248 . 1 1 130 130 GLY HA3 H 1 4.67 . . 2 . . . . . . . . 126 1 249 . 1 1 131 131 HIS H H 1 9.88 . . 1 . . . . . . . . 126 1 250 . 1 1 131 131 HIS HA H 1 4.58 . . 1 . . . . . . . . 126 1 251 . 1 1 131 131 HIS HB2 H 1 3.06 . . 2 . . . . . . . . 126 1 252 . 1 1 131 131 HIS HB3 H 1 3.21 . . 2 . . . . . . . . 126 1 253 . 1 1 132 132 CYS H H 1 8.58 . . 1 . . . . . . . . 126 1 254 . 1 1 132 132 CYS HA H 1 4.95 . . 1 . . . . . . . . 126 1 255 . 1 1 132 132 CYS HB2 H 1 2.58 . . 2 . . . . . . . . 126 1 256 . 1 1 132 132 CYS HB3 H 1 3.1 . . 2 . . . . . . . . 126 1 257 . 1 1 133 133 ALA H H 1 9.4 . . 1 . . . . . . . . 126 1 258 . 1 1 133 133 ALA HA H 1 4.17 . . 1 . . . . . . . . 126 1 259 . 1 1 133 133 ALA HB1 H 1 .88 . . 1 . . . . . . . . 126 1 260 . 1 1 133 133 ALA HB2 H 1 .88 . . 1 . . . . . . . . 126 1 261 . 1 1 133 133 ALA HB3 H 1 .88 . . 1 . . . . . . . . 126 1 262 . 1 1 142 142 HIS HA H 1 4.56 . . 1 . . . . . . . . 126 1 263 . 1 1 142 142 HIS HB2 H 1 3.08 . . 2 . . . . . . . . 126 1 264 . 1 1 142 142 HIS HB3 H 1 2.63 . . 2 . . . . . . . . 126 1 265 . 1 1 143 143 ALA HA H 1 4.55 . . 1 . . . . . . . . 126 1 266 . 1 1 143 143 ALA HB1 H 1 .83 . . 1 . . . . . . . . 126 1 267 . 1 1 143 143 ALA HB2 H 1 .83 . . 1 . . . . . . . . 126 1 268 . 1 1 143 143 ALA HB3 H 1 .83 . . 1 . . . . . . . . 126 1 269 . 1 1 144 144 HIS HA H 1 4.55 . . 1 . . . . . . . . 126 1 270 . 1 1 144 144 HIS HB2 H 1 2.96 . . 2 . . . . . . . . 126 1 271 . 1 1 144 144 HIS HB3 H 1 2.91 . . 2 . . . . . . . . 126 1 stop_ save_