data_6263 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6263 _Entry.Title ; Solution Structure of a Loop Truncated Mutant from D. gigas Rubredoxin, NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-07-16 _Entry.Accession_date 2004-07-16 _Entry.Last_release_date 2005-03-15 _Entry.Original_release_date 2005-03-15 _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 T. Pais . M. . 6263 2 P. Lamosa . . . 6263 3 W. 'dos Santos' . . . 6263 4 J. LeGall . . . 6263 5 D. Turner . L. . 6263 6 H. Santos . . . 6263 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6263 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 219 6263 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 . . 2005-03-15 2004-07-16 original author . 6263 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1SPW 'BMRB Entry Tracking System' 6263 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6263 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15691333 _Citation.Full_citation . _Citation.Title ; Structural Determinants of Protein Stabilization by Solutes: The Important of the Hair-pin Loop in Rubredoxins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 272 _Citation.Journal_issue 4 _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 999 _Citation.Page_last 1011 _Citation.Year 2005 _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 T. Pais . M. . 6263 1 2 P. Lamosa . . . 6263 1 3 W. 'dos Santos' . . . 6263 1 4 J. LeGall . . . 6263 1 5 D. Turner . L. . 6263 1 6 H. Santos . . . 6263 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Truncated loop' 6263 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system _Assembly.Sf_category assembly _Assembly.Sf_framecode system _Assembly.Entry_ID 6263 _Assembly.ID 1 _Assembly.Name Rubredoxin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6263 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 Rubredoxin 1 $Rubredoxin . . . native . . . . . 6263 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 . PDB 1SPW . . . . . . 6263 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Rubredoxin abbreviation 6263 1 Rubredoxin system 6263 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Rubredoxin _Entity.Sf_category entity _Entity.Sf_framecode Rubredoxin _Entity.Entry_ID 6263 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Rubredoxin _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 ; MDIYVCTVCGYEYDPAFEDL PDDWACPVCGASKDAFEKQ ; _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 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1SPW . "Solution Structure Of A Loop Truncated Mutant From D. Gigas Rubredoxin, Nmr" . . . . . 100.00 39 100.00 100.00 3.55e-19 . . . . 6263 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Rubredoxin abbreviation 6263 1 Rubredoxin common 6263 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 6263 1 2 . ASP . 6263 1 3 . ILE . 6263 1 4 . TYR . 6263 1 5 . VAL . 6263 1 6 . CYS . 6263 1 7 . THR . 6263 1 8 . VAL . 6263 1 9 . CYS . 6263 1 10 . GLY . 6263 1 11 . TYR . 6263 1 12 . GLU . 6263 1 13 . TYR . 6263 1 14 . ASP . 6263 1 15 . PRO . 6263 1 16 . ALA . 6263 1 17 . PHE . 6263 1 18 . GLU . 6263 1 19 . ASP . 6263 1 20 . LEU . 6263 1 21 . PRO . 6263 1 22 . ASP . 6263 1 23 . ASP . 6263 1 24 . TRP . 6263 1 25 . ALA . 6263 1 26 . CYS . 6263 1 27 . PRO . 6263 1 28 . VAL . 6263 1 29 . CYS . 6263 1 30 . GLY . 6263 1 31 . ALA . 6263 1 32 . SER . 6263 1 33 . LYS . 6263 1 34 . ASP . 6263 1 35 . ALA . 6263 1 36 . PHE . 6263 1 37 . GLU . 6263 1 38 . LYS . 6263 1 39 . GLN . 6263 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6263 1 . ASP 2 2 6263 1 . ILE 3 3 6263 1 . TYR 4 4 6263 1 . VAL 5 5 6263 1 . CYS 6 6 6263 1 . THR 7 7 6263 1 . VAL 8 8 6263 1 . CYS 9 9 6263 1 . GLY 10 10 6263 1 . TYR 11 11 6263 1 . GLU 12 12 6263 1 . TYR 13 13 6263 1 . ASP 14 14 6263 1 . PRO 15 15 6263 1 . ALA 16 16 6263 1 . PHE 17 17 6263 1 . GLU 18 18 6263 1 . ASP 19 19 6263 1 . LEU 20 20 6263 1 . PRO 21 21 6263 1 . ASP 22 22 6263 1 . ASP 23 23 6263 1 . TRP 24 24 6263 1 . ALA 25 25 6263 1 . CYS 26 26 6263 1 . PRO 27 27 6263 1 . VAL 28 28 6263 1 . CYS 29 29 6263 1 . GLY 30 30 6263 1 . ALA 31 31 6263 1 . SER 32 32 6263 1 . LYS 33 33 6263 1 . ASP 34 34 6263 1 . ALA 35 35 6263 1 . PHE 36 36 6263 1 . GLU 37 37 6263 1 . LYS 38 38 6263 1 . GLN 39 39 6263 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 6263 _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 $Rubredoxin . 879 . . 'Desulfovibrio gigas' 'Desulfovibrio gigas' . . Bacteria . Desulfovibrio gigas . . . . . . . . . . . . . . . . . . . . . 6263 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 6263 _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 $Rubredoxin . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21DE . . . . . . . . . . . . . . . pT7-7 . . . . . . 6263 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6263 _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 Rubredoxin . . . 1 $Rubredoxin . . 4 . . mM . . . . 6263 1 2 H2O . . . . . . . 90 . . % . . . . 6263 1 3 D2O . . . . . . . 10 . . % . . . . 6263 1 4 NaCl . . . . . . . 20 . . mM . . . . 6263 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6263 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 6263 1 pH 7.6 . n/a 6263 1 pressure 1 . atm 6263 1 temperature 303 . K 6263 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 6263 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 6263 2 pH 7.6 . n/a 6263 2 pressure 1 . atm 6263 2 temperature 313 . K 6263 2 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6263 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.1 _Software.Details 'Bruker and Rheinstetten' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6263 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6263 _Software.ID 2 _Software.Name DYANA _Software.Version '1.4 with modifications' _Software.Details 'Turner et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 6263 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6263 _Software.ID 3 _Software.Name XEASY _Software.Version 1.3.10 _Software.Details 'Wuthrich et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6263 3 stop_ save_ save_GLOMSA _Software.Sf_category software _Software.Sf_framecode GLOMSA _Software.Entry_ID 6263 _Software.ID 4 _Software.Name GLOMSA _Software.Version . _Software.Details 'Guntert et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6263 4 stop_ save_ save_PROCHECK-NMR _Software.Sf_category software _Software.Sf_framecode PROCHECK-NMR _Software.Entry_ID 6263 _Software.ID 5 _Software.Name ProcheckNMR _Software.Version 3.4.4 _Software.Details 'Laskowski et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6263 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6263 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6263 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 500 . . . 6263 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 6263 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6263 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6263 1 3 COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6263 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6263 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6263 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6263 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6263 _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 water . . . . . ppm 4.75 . . . . . . . . . . . . 6263 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6263 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6263 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 ASP HA H 1 4.548 0.001 . 1 . . . . . . . . 6263 1 2 . 1 1 2 2 ASP HB2 H 1 2.549 0.003 . 1 . . . . . . . . 6263 1 3 . 1 1 2 2 ASP HB3 H 1 2.432 0.009 . 1 . . . . . . . . 6263 1 4 . 1 1 3 3 ILE H H 1 8.000 0.002 . 1 . . . . . . . . 6263 1 5 . 1 1 3 3 ILE HA H 1 4.464 0.007 . 1 . . . . . . . . 6263 1 6 . 1 1 3 3 ILE HB H 1 1.689 0.003 . 1 . . . . . . . . 6263 1 7 . 1 1 3 3 ILE HG21 H 1 0.765 0.002 . 1 . . . . . . . . 6263 1 8 . 1 1 3 3 ILE HG22 H 1 0.765 0.002 . 1 . . . . . . . . 6263 1 9 . 1 1 3 3 ILE HG23 H 1 0.765 0.002 . 1 . . . . . . . . 6263 1 10 . 1 1 3 3 ILE HG12 H 1 1.334 0.005 . 2 . . . . . . . . 6263 1 11 . 1 1 3 3 ILE HG13 H 1 1.094 0.005 . 2 . . . . . . . . 6263 1 12 . 1 1 4 4 TYR H H 1 8.808 0.003 . 1 . . . . . . . . 6263 1 13 . 1 1 4 4 TYR HA H 1 5.120 0.006 . 1 . . . . . . . . 6263 1 14 . 1 1 4 4 TYR HB2 H 1 2.960 0.005 . 1 . . . . . . . . 6263 1 15 . 1 1 4 4 TYR HB3 H 1 2.898 0.005 . 1 . . . . . . . . 6263 1 16 . 1 1 4 4 TYR HD1 H 1 6.868 0.004 . 1 . . . . . . . . 6263 1 17 . 1 1 4 4 TYR HD2 H 1 6.868 0.004 . 1 . . . . . . . . 6263 1 18 . 1 1 4 4 TYR HE1 H 1 6.798 0.003 . 1 . . . . . . . . 6263 1 19 . 1 1 4 4 TYR HE2 H 1 6.798 0.003 . 1 . . . . . . . . 6263 1 20 . 1 1 5 5 VAL H H 1 9.078 0.005 . 1 . . . . . . . . 6263 1 21 . 1 1 5 5 VAL HA H 1 5.132 0.009 . 1 . . . . . . . . 6263 1 22 . 1 1 5 5 VAL HB H 1 1.842 0.005 . 1 . . . . . . . . 6263 1 23 . 1 1 5 5 VAL HG21 H 1 0.860 0.004 . 2 . . . . . . . . 6263 1 24 . 1 1 5 5 VAL HG22 H 1 0.860 0.004 . 2 . . . . . . . . 6263 1 25 . 1 1 5 5 VAL HG23 H 1 0.860 0.004 . 2 . . . . . . . . 6263 1 26 . 1 1 5 5 VAL HG11 H 1 0.795 0.003 . 2 . . . . . . . . 6263 1 27 . 1 1 5 5 VAL HG12 H 1 0.795 0.003 . 2 . . . . . . . . 6263 1 28 . 1 1 5 5 VAL HG13 H 1 0.795 0.003 . 2 . . . . . . . . 6263 1 29 . 1 1 6 6 CYS H H 1 9.274 0.003 . 1 . . . . . . . . 6263 1 30 . 1 1 6 6 CYS HA H 1 2.858 0.007 . 1 . . . . . . . . 6263 1 31 . 1 1 6 6 CYS HB3 H 1 3.089 0.007 . 1 . . . . . . . . 6263 1 32 . 1 1 6 6 CYS HB2 H 1 2.645 0.005 . 1 . . . . . . . . 6263 1 33 . 1 1 7 7 THR H H 1 8.438 0.002 . 1 . . . . . . . . 6263 1 34 . 1 1 7 7 THR HA H 1 4.078 0.005 . 1 . . . . . . . . 6263 1 35 . 1 1 7 7 THR HB H 1 4.363 0.002 . 1 . . . . . . . . 6263 1 36 . 1 1 7 7 THR HG21 H 1 1.372 0.002 . 1 . . . . . . . . 6263 1 37 . 1 1 7 7 THR HG22 H 1 1.372 0.002 . 1 . . . . . . . . 6263 1 38 . 1 1 7 7 THR HG23 H 1 1.372 0.002 . 1 . . . . . . . . 6263 1 39 . 1 1 7 7 THR HG1 H 1 5.920 0.008 . 1 . . . . . . . . 6263 1 40 . 1 1 8 8 VAL H H 1 9.056 0.003 . 1 . . . . . . . . 6263 1 41 . 1 1 8 8 VAL HA H 1 3.958 0.005 . 1 . . . . . . . . 6263 1 42 . 1 1 8 8 VAL HB H 1 2.608 0.002 . 1 . . . . . . . . 6263 1 43 . 1 1 8 8 VAL HG11 H 1 0.851 0.010 . 2 . . . . . . . . 6263 1 44 . 1 1 8 8 VAL HG12 H 1 0.851 0.010 . 2 . . . . . . . . 6263 1 45 . 1 1 8 8 VAL HG13 H 1 0.851 0.010 . 2 . . . . . . . . 6263 1 46 . 1 1 8 8 VAL HG21 H 1 0.814 0.001 . 2 . . . . . . . . 6263 1 47 . 1 1 8 8 VAL HG22 H 1 0.814 0.001 . 2 . . . . . . . . 6263 1 48 . 1 1 8 8 VAL HG23 H 1 0.814 0.001 . 2 . . . . . . . . 6263 1 49 . 1 1 9 9 CYS H H 1 9.048 0.003 . 1 . . . . . . . . 6263 1 50 . 1 1 9 9 CYS HA H 1 4.998 0.003 . 1 . . . . . . . . 6263 1 51 . 1 1 9 9 CYS HB2 H 1 3.296 0.003 . 1 . . . . . . . . 6263 1 52 . 1 1 9 9 CYS HB3 H 1 2.534 0.003 . 1 . . . . . . . . 6263 1 53 . 1 1 10 10 GLY H H 1 8.025 0.002 . 1 . . . . . . . . 6263 1 54 . 1 1 10 10 GLY HA2 H 1 3.699 0.001 . 1 . . . . . . . . 6263 1 55 . 1 1 10 10 GLY HA3 H 1 4.282 0.002 . 1 . . . . . . . . 6263 1 56 . 1 1 11 11 TYR H H 1 9.113 0.003 . 1 . . . . . . . . 6263 1 57 . 1 1 11 11 TYR HA H 1 4.250 0.006 . 1 . . . . . . . . 6263 1 58 . 1 1 11 11 TYR HB2 H 1 3.245 0.002 . 1 . . . . . . . . 6263 1 59 . 1 1 11 11 TYR HB3 H 1 3.080 0.005 . 1 . . . . . . . . 6263 1 60 . 1 1 11 11 TYR HD1 H 1 7.324 0.004 . 1 . . . . . . . . 6263 1 61 . 1 1 11 11 TYR HD2 H 1 7.324 0.004 . 1 . . . . . . . . 6263 1 62 . 1 1 11 11 TYR HE1 H 1 6.917 0.003 . 1 . . . . . . . . 6263 1 63 . 1 1 11 11 TYR HE2 H 1 6.917 0.003 . 1 . . . . . . . . 6263 1 64 . 1 1 12 12 GLU H H 1 7.323 0.004 . 1 . . . . . . . . 6263 1 65 . 1 1 12 12 GLU HA H 1 4.948 0.005 . 1 . . . . . . . . 6263 1 66 . 1 1 12 12 GLU HB2 H 1 1.797 0.009 . 1 . . . . . . . . 6263 1 67 . 1 1 12 12 GLU HB3 H 1 1.698 0.006 . 1 . . . . . . . . 6263 1 68 . 1 1 12 12 GLU HG2 H 1 2.417 0.003 . 1 . . . . . . . . 6263 1 69 . 1 1 12 12 GLU HG3 H 1 2.007 0.010 . 1 . . . . . . . . 6263 1 70 . 1 1 13 13 TYR H H 1 9.440 0.003 . 1 . . . . . . . . 6263 1 71 . 1 1 13 13 TYR HA H 1 4.718 0.006 . 1 . . . . . . . . 6263 1 72 . 1 1 13 13 TYR HB2 H 1 3.003 0.007 . 1 . . . . . . . . 6263 1 73 . 1 1 13 13 TYR HB3 H 1 2.950 0.011 . 1 . . . . . . . . 6263 1 74 . 1 1 13 13 TYR HE1 H 1 6.284 0.003 . 1 . . . . . . . . 6263 1 75 . 1 1 13 13 TYR HE2 H 1 6.284 0.003 . 1 . . . . . . . . 6263 1 76 . 1 1 13 13 TYR HD1 H 1 6.862 0.004 . 1 . . . . . . . . 6263 1 77 . 1 1 13 13 TYR HD2 H 1 6.862 0.004 . 1 . . . . . . . . 6263 1 78 . 1 1 14 14 ASP H H 1 7.906 0.004 . 1 . . . . . . . . 6263 1 79 . 1 1 14 14 ASP HA H 1 5.028 0.004 . 1 . . . . . . . . 6263 1 80 . 1 1 14 14 ASP HB3 H 1 2.681 0.008 . 1 . . . . . . . . 6263 1 81 . 1 1 14 14 ASP HB2 H 1 2.467 0.004 . 1 . . . . . . . . 6263 1 82 . 1 1 15 15 PRO HA H 1 4.176 0.005 . 1 . . . . . . . . 6263 1 83 . 1 1 15 15 PRO HB2 H 1 1.989 0.004 . 1 . . . . . . . . 6263 1 84 . 1 1 15 15 PRO HB3 H 1 1.880 0.011 . 1 . . . . . . . . 6263 1 85 . 1 1 15 15 PRO HG2 H 1 1.881 0.004 . 1 . . . . . . . . 6263 1 86 . 1 1 15 15 PRO HG3 H 1 1.665 0.010 . 1 . . . . . . . . 6263 1 87 . 1 1 15 15 PRO HD2 H 1 3.844 0.006 . 1 . . . . . . . . 6263 1 88 . 1 1 15 15 PRO HD3 H 1 3.660 0.010 . 1 . . . . . . . . 6263 1 89 . 1 1 16 16 ALA H H 1 8.211 0.003 . 1 . . . . . . . . 6263 1 90 . 1 1 16 16 ALA HA H 1 3.980 0.007 . 1 . . . . . . . . 6263 1 91 . 1 1 16 16 ALA HB1 H 1 1.207 0.003 . 1 . . . . . . . . 6263 1 92 . 1 1 16 16 ALA HB2 H 1 1.207 0.003 . 1 . . . . . . . . 6263 1 93 . 1 1 16 16 ALA HB3 H 1 1.207 0.003 . 1 . . . . . . . . 6263 1 94 . 1 1 17 17 PHE H H 1 7.944 0.004 . 1 . . . . . . . . 6263 1 95 . 1 1 17 17 PHE HA H 1 4.364 0.004 . 1 . . . . . . . . 6263 1 96 . 1 1 17 17 PHE HB2 H 1 3.092 0.008 . 1 . . . . . . . . 6263 1 97 . 1 1 17 17 PHE HB3 H 1 3.007 0.008 . 1 . . . . . . . . 6263 1 98 . 1 1 17 17 PHE HE1 H 1 6.536 0.008 . 3 . . . . . . . . 6263 1 99 . 1 1 17 17 PHE HZ H 1 6.720 0.005 . 1 . . . . . . . . 6263 1 100 . 1 1 17 17 PHE HD1 H 1 7.045 0.040 . 3 . . . . . . . . 6263 1 101 . 1 1 18 18 GLU H H 1 7.968 0.004 . 1 . . . . . . . . 6263 1 102 . 1 1 18 18 GLU HA H 1 4.226 0.004 . 1 . . . . . . . . 6263 1 103 . 1 1 18 18 GLU HB2 H 1 2.029 0.005 . 1 . . . . . . . . 6263 1 104 . 1 1 18 18 GLU HB3 H 1 1.906 0.002 . 1 . . . . . . . . 6263 1 105 . 1 1 18 18 GLU HG2 H 1 2.234 0.004 . 1 . . . . . . . . 6263 1 106 . 1 1 20 20 LEU H H 1 7.905 0.003 . 1 . . . . . . . . 6263 1 107 . 1 1 20 20 LEU HA H 1 4.038 0.002 . 1 . . . . . . . . 6263 1 108 . 1 1 20 20 LEU HB2 H 1 1.008 0.002 . 1 . . . . . . . . 6263 1 109 . 1 1 20 20 LEU HB3 H 1 0.806 0.044 . 1 . . . . . . . . 6263 1 110 . 1 1 20 20 LEU HD11 H 1 -0.224 0.003 . 2 . . . . . . . . 6263 1 111 . 1 1 20 20 LEU HD12 H 1 -0.224 0.003 . 2 . . . . . . . . 6263 1 112 . 1 1 20 20 LEU HD13 H 1 -0.224 0.003 . 2 . . . . . . . . 6263 1 113 . 1 1 20 20 LEU HD21 H 1 -0.364 0.006 . 2 . . . . . . . . 6263 1 114 . 1 1 20 20 LEU HD22 H 1 -0.364 0.006 . 2 . . . . . . . . 6263 1 115 . 1 1 20 20 LEU HD23 H 1 -0.364 0.006 . 2 . . . . . . . . 6263 1 116 . 1 1 21 21 PRO HA H 1 4.467 0.003 . 1 . . . . . . . . 6263 1 117 . 1 1 21 21 PRO HB3 H 1 2.386 0.006 . 1 . . . . . . . . 6263 1 118 . 1 1 21 21 PRO HB2 H 1 2.096 0.006 . 1 . . . . . . . . 6263 1 119 . 1 1 21 21 PRO HG2 H 1 2.094 0.011 . 2 . . . . . . . . 6263 1 120 . 1 1 21 21 PRO HD2 H 1 3.750 0.004 . 1 . . . . . . . . 6263 1 121 . 1 1 21 21 PRO HD3 H 1 3.271 0.006 . 1 . . . . . . . . 6263 1 122 . 1 1 22 22 ASP H H 1 8.539 0.001 . 1 . . . . . . . . 6263 1 123 . 1 1 22 22 ASP HA H 1 4.299 0.000 . 1 . . . . . . . . 6263 1 124 . 1 1 22 22 ASP HB2 H 1 2.651 0.001 . 1 . . . . . . . . 6263 1 125 . 1 1 22 22 ASP HB3 H 1 2.589 0.001 . 1 . . . . . . . . 6263 1 126 . 1 1 23 23 ASP H H 1 8.220 0.003 . 1 . . . . . . . . 6263 1 127 . 1 1 23 23 ASP HA H 1 4.604 0.001 . 1 . . . . . . . . 6263 1 128 . 1 1 23 23 ASP HB2 H 1 2.787 0.005 . 1 . . . . . . . . 6263 1 129 . 1 1 23 23 ASP HB3 H 1 2.561 0.000 . 1 . . . . . . . . 6263 1 130 . 1 1 24 24 TRP H H 1 7.390 0.002 . 1 . . . . . . . . 6263 1 131 . 1 1 24 24 TRP HA H 1 4.271 0.007 . 1 . . . . . . . . 6263 1 132 . 1 1 24 24 TRP HB2 H 1 3.144 0.008 . 1 . . . . . . . . 6263 1 133 . 1 1 24 24 TRP HB3 H 1 2.779 0.006 . 1 . . . . . . . . 6263 1 134 . 1 1 24 24 TRP HE3 H 1 6.403 0.002 . 1 . . . . . . . . 6263 1 135 . 1 1 24 24 TRP HZ3 H 1 6.528 0.012 . 1 . . . . . . . . 6263 1 136 . 1 1 24 24 TRP HD1 H 1 7.071 0.042 . 1 . . . . . . . . 6263 1 137 . 1 1 24 24 TRP HH2 H 1 6.714 0.008 . 1 . . . . . . . . 6263 1 138 . 1 1 25 25 ALA H H 1 6.535 0.012 . 1 . . . . . . . . 6263 1 139 . 1 1 25 25 ALA HA H 1 4.419 0.003 . 1 . . . . . . . . 6263 1 140 . 1 1 25 25 ALA HB1 H 1 0.891 0.004 . 1 . . . . . . . . 6263 1 141 . 1 1 25 25 ALA HB2 H 1 0.891 0.004 . 1 . . . . . . . . 6263 1 142 . 1 1 25 25 ALA HB3 H 1 0.891 0.004 . 1 . . . . . . . . 6263 1 143 . 1 1 26 26 CYS H H 1 9.349 0.002 . 1 . . . . . . . . 6263 1 144 . 1 1 26 26 CYS HA H 1 4.071 0.007 . 1 . . . . . . . . 6263 1 145 . 1 1 26 26 CYS HB2 H 1 3.192 0.003 . 2 . . . . . . . . 6263 1 146 . 1 1 27 27 PRO HA H 1 4.097 0.012 . 1 . . . . . . . . 6263 1 147 . 1 1 27 27 PRO HB2 H 1 1.675 0.008 . 1 . . . . . . . . 6263 1 148 . 1 1 27 27 PRO HB3 H 1 2.129 0.002 . 1 . . . . . . . . 6263 1 149 . 1 1 27 27 PRO HG2 H 1 1.346 0.001 . 1 . . . . . . . . 6263 1 150 . 1 1 27 27 PRO HG3 H 1 1.759 0.001 . 1 . . . . . . . . 6263 1 151 . 1 1 27 27 PRO HD2 H 1 3.483 0.007 . 2 . . . . . . . . 6263 1 152 . 1 1 28 28 VAL H H 1 8.683 0.005 . 1 . . . . . . . . 6263 1 153 . 1 1 28 28 VAL HA H 1 3.862 0.007 . 1 . . . . . . . . 6263 1 154 . 1 1 28 28 VAL HB H 1 2.639 0.002 . 1 . . . . . . . . 6263 1 155 . 1 1 28 28 VAL HG11 H 1 0.865 0.003 . 2 . . . . . . . . 6263 1 156 . 1 1 28 28 VAL HG12 H 1 0.865 0.003 . 2 . . . . . . . . 6263 1 157 . 1 1 28 28 VAL HG13 H 1 0.865 0.003 . 2 . . . . . . . . 6263 1 158 . 1 1 28 28 VAL HG21 H 1 0.744 0.008 . 2 . . . . . . . . 6263 1 159 . 1 1 28 28 VAL HG22 H 1 0.744 0.008 . 2 . . . . . . . . 6263 1 160 . 1 1 28 28 VAL HG23 H 1 0.744 0.008 . 2 . . . . . . . . 6263 1 161 . 1 1 29 29 CYS H H 1 8.676 0.005 . 1 . . . . . . . . 6263 1 162 . 1 1 29 29 CYS HA H 1 4.886 0.003 . 1 . . . . . . . . 6263 1 163 . 1 1 29 29 CYS HB2 H 1 3.247 0.003 . 1 . . . . . . . . 6263 1 164 . 1 1 29 29 CYS HB3 H 1 2.527 0.003 . 1 . . . . . . . . 6263 1 165 . 1 1 30 30 GLY H H 1 7.863 0.003 . 1 . . . . . . . . 6263 1 166 . 1 1 30 30 GLY HA2 H 1 3.629 0.001 . 1 . . . . . . . . 6263 1 167 . 1 1 30 30 GLY HA3 H 1 4.131 0.002 . 1 . . . . . . . . 6263 1 168 . 1 1 31 31 ALA H H 1 9.073 0.001 . 1 . . . . . . . . 6263 1 169 . 1 1 31 31 ALA HA H 1 4.192 0.004 . 1 . . . . . . . . 6263 1 170 . 1 1 31 31 ALA HB1 H 1 1.523 0.007 . 1 . . . . . . . . 6263 1 171 . 1 1 31 31 ALA HB2 H 1 1.523 0.007 . 1 . . . . . . . . 6263 1 172 . 1 1 31 31 ALA HB3 H 1 1.523 0.007 . 1 . . . . . . . . 6263 1 173 . 1 1 32 32 SER H H 1 8.240 0.002 . 1 . . . . . . . . 6263 1 174 . 1 1 32 32 SER HA H 1 4.570 0.002 . 1 . . . . . . . . 6263 1 175 . 1 1 32 32 SER HB2 H 1 4.335 0.004 . 1 . . . . . . . . 6263 1 176 . 1 1 32 32 SER HB3 H 1 4.073 0.006 . 1 . . . . . . . . 6263 1 177 . 1 1 33 33 LYS H H 1 8.423 0.002 . 1 . . . . . . . . 6263 1 178 . 1 1 33 33 LYS HA H 1 3.955 0.007 . 1 . . . . . . . . 6263 1 179 . 1 1 33 33 LYS HB3 H 1 1.761 0.005 . 1 . . . . . . . . 6263 1 180 . 1 1 33 33 LYS HB2 H 1 1.237 0.006 . 1 . . . . . . . . 6263 1 181 . 1 1 33 33 LYS HG2 H 1 1.523 0.006 . 1 . . . . . . . . 6263 1 182 . 1 1 33 33 LYS HG3 H 1 1.358 0.009 . 1 . . . . . . . . 6263 1 183 . 1 1 33 33 LYS HD2 H 1 1.468 0.001 . 2 . . . . . . . . 6263 1 184 . 1 1 34 34 ASP H H 1 8.283 0.006 . 1 . . . . . . . . 6263 1 185 . 1 1 34 34 ASP HA H 1 4.561 0.004 . 1 . . . . . . . . 6263 1 186 . 1 1 34 34 ASP HB2 H 1 2.764 0.003 . 1 . . . . . . . . 6263 1 187 . 1 1 34 34 ASP HB3 H 1 2.637 0.002 . 1 . . . . . . . . 6263 1 188 . 1 1 35 35 ALA H H 1 8.265 0.007 . 1 . . . . . . . . 6263 1 189 . 1 1 35 35 ALA HA H 1 4.470 0.003 . 1 . . . . . . . . 6263 1 190 . 1 1 35 35 ALA HB1 H 1 1.603 0.004 . 1 . . . . . . . . 6263 1 191 . 1 1 35 35 ALA HB2 H 1 1.603 0.004 . 1 . . . . . . . . 6263 1 192 . 1 1 35 35 ALA HB3 H 1 1.603 0.004 . 1 . . . . . . . . 6263 1 193 . 1 1 36 36 PHE H H 1 8.151 0.004 . 1 . . . . . . . . 6263 1 194 . 1 1 36 36 PHE HA H 1 5.230 0.004 . 1 . . . . . . . . 6263 1 195 . 1 1 36 36 PHE HB2 H 1 3.551 0.006 . 1 . . . . . . . . 6263 1 196 . 1 1 36 36 PHE HB3 H 1 2.738 0.011 . 1 . . . . . . . . 6263 1 197 . 1 1 36 36 PHE HZ H 1 7.793 0.003 . 1 . . . . . . . . 6263 1 198 . 1 1 36 36 PHE HD1 H 1 7.415 0.003 . 1 . . . . . . . . 6263 1 199 . 1 1 36 36 PHE HD2 H 1 7.415 0.003 . 1 . . . . . . . . 6263 1 200 . 1 1 36 36 PHE HE1 H 1 7.536 0.003 . 1 . . . . . . . . 6263 1 201 . 1 1 36 36 PHE HE2 H 1 7.536 0.003 . 1 . . . . . . . . 6263 1 202 . 1 1 37 37 GLU H H 1 8.966 0.004 . 1 . . . . . . . . 6263 1 203 . 1 1 37 37 GLU HA H 1 4.834 0.006 . 1 . . . . . . . . 6263 1 204 . 1 1 37 37 GLU HB3 H 1 1.984 0.005 . 1 . . . . . . . . 6263 1 205 . 1 1 37 37 GLU HB2 H 1 1.841 0.002 . 1 . . . . . . . . 6263 1 206 . 1 1 37 37 GLU HG2 H 1 2.214 0.002 . 2 . . . . . . . . 6263 1 207 . 1 1 38 38 LYS H H 1 8.736 0.003 . 1 . . . . . . . . 6263 1 208 . 1 1 38 38 LYS HA H 1 4.207 0.007 . 1 . . . . . . . . 6263 1 209 . 1 1 38 38 LYS HB2 H 1 1.604 0.004 . 1 . . . . . . . . 6263 1 210 . 1 1 38 38 LYS HB3 H 1 1.414 0.069 . 1 . . . . . . . . 6263 1 211 . 1 1 38 38 LYS HG2 H 1 1.104 0.007 . 1 . . . . . . . . 6263 1 212 . 1 1 38 38 LYS HG3 H 1 0.892 0.005 . 1 . . . . . . . . 6263 1 213 . 1 1 38 38 LYS HD2 H 1 1.502 0.004 . 2 . . . . . . . . 6263 1 214 . 1 1 38 38 LYS HE2 H 1 2.826 0.004 . 2 . . . . . . . . 6263 1 215 . 1 1 39 39 GLN H H 1 8.612 0.003 . 1 . . . . . . . . 6263 1 216 . 1 1 39 39 GLN HA H 1 4.103 0.004 . 1 . . . . . . . . 6263 1 217 . 1 1 39 39 GLN HB2 H 1 2.062 0.004 . 1 . . . . . . . . 6263 1 218 . 1 1 39 39 GLN HB3 H 1 1.753 0.003 . 1 . . . . . . . . 6263 1 219 . 1 1 39 39 GLN HG2 H 1 2.236 0.002 . 2 . . . . . . . . 6263 1 stop_ save_