data_5410 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5410 _Entry.Title ; Solution structure of novel non-RGD containing short disintegrin by high resolution NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-07-03 _Entry.Accession_date 2002-07-03 _Entry.Last_release_date 2002-07-03 _Entry.Original_release_date 2002-07-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Paz Moreno-Murciano . . . . 5410 2 Daniel Monleon . . . . 5410 3 'Juan J.' Calvete . . . . 5410 4 Bernardo Celda . . . . 5410 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5410 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 220 5410 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 . . 2003-02-18 . original BMRB . 5410 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1MPZ 'BMRB Entry Tracking System' 5410 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5410 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12538900 _Citation.Full_citation . _Citation.Title ; Amino Acid Sequence and Homology Modeling of Obtustatin, a Novel non-RGD-containing short Disintegrin isolated from the Venom of Vipera lebetina obtusa ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _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 366 _Citation.Page_last 371 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Paz Moreno-Murciano . . . . 5410 1 2 Daniel Monleon . . . . 5410 1 3 'Juan J.' Calvete . . . . 5410 1 4 Bernardo Celda . . . . 5410 1 5 C. Marcinkiewicz . . . . 5410 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 5410 1 'disintegrin obtustatin' 5410 1 'non-RGD integrin antagonist' 5410 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_obtustatin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_obtustatin _Assembly.Entry_ID 5410 _Assembly.ID 1 _Assembly.Name obtustatin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _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 5410 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 obtustatin 1 $obtustatin . . . native . . . . . 5410 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 1 1 SG . 1 . 1 CYS 10 10 SG . . . . . . . . . . . . 5410 1 2 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . . . 5410 1 3 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 5410 1 4 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 5410 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 yes PDB 1MPZ . . . . . . 5410 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID obtustatin abbreviation 5410 1 obtustatin system 5410 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_obtustatin _Entity.Sf_category entity _Entity.Sf_framecode obtustatin _Entity.Entry_ID 5410 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name obtustatin _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 ; CTTGPCCRQCKLKPAGTTCW KTSLTSHYCTGKSCDCPLYP G ; _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 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1MPZ . 'Nmr Solution Structure Of Native Viperidae Lebetina Obtusa Protein' . . . . . 97.56 41 100.00 100.00 5.16e-14 . . . . 5410 1 2 no SWISS-PROT P83469 . 'Short disintegrin obtustatin' . . . . . 100.00 41 100.00 100.00 1.73e-14 . . . . 5410 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID obtustatin abbreviation 5410 1 obtustatin common 5410 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 . CYS . 5410 1 2 . THR . 5410 1 3 . THR . 5410 1 4 . GLY . 5410 1 5 . PRO . 5410 1 6 . CYS . 5410 1 7 . CYS . 5410 1 8 . ARG . 5410 1 9 . GLN . 5410 1 10 . CYS . 5410 1 11 . LYS . 5410 1 12 . LEU . 5410 1 13 . LYS . 5410 1 14 . PRO . 5410 1 15 . ALA . 5410 1 16 . GLY . 5410 1 17 . THR . 5410 1 18 . THR . 5410 1 19 . CYS . 5410 1 20 . TRP . 5410 1 21 . LYS . 5410 1 22 . THR . 5410 1 23 . SER . 5410 1 24 . LEU . 5410 1 25 . THR . 5410 1 26 . SER . 5410 1 27 . HIS . 5410 1 28 . TYR . 5410 1 29 . CYS . 5410 1 30 . THR . 5410 1 31 . GLY . 5410 1 32 . LYS . 5410 1 33 . SER . 5410 1 34 . CYS . 5410 1 35 . ASP . 5410 1 36 . CYS . 5410 1 37 . PRO . 5410 1 38 . LEU . 5410 1 39 . TYR . 5410 1 40 . PRO . 5410 1 41 . GLY . 5410 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 . CYS 1 1 5410 1 . THR 2 2 5410 1 . THR 3 3 5410 1 . GLY 4 4 5410 1 . PRO 5 5 5410 1 . CYS 6 6 5410 1 . CYS 7 7 5410 1 . ARG 8 8 5410 1 . GLN 9 9 5410 1 . CYS 10 10 5410 1 . LYS 11 11 5410 1 . LEU 12 12 5410 1 . LYS 13 13 5410 1 . PRO 14 14 5410 1 . ALA 15 15 5410 1 . GLY 16 16 5410 1 . THR 17 17 5410 1 . THR 18 18 5410 1 . CYS 19 19 5410 1 . TRP 20 20 5410 1 . LYS 21 21 5410 1 . THR 22 22 5410 1 . SER 23 23 5410 1 . LEU 24 24 5410 1 . THR 25 25 5410 1 . SER 26 26 5410 1 . HIS 27 27 5410 1 . TYR 28 28 5410 1 . CYS 29 29 5410 1 . THR 30 30 5410 1 . GLY 31 31 5410 1 . LYS 32 32 5410 1 . SER 33 33 5410 1 . CYS 34 34 5410 1 . ASP 35 35 5410 1 . CYS 36 36 5410 1 . PRO 37 37 5410 1 . LEU 38 38 5410 1 . TYR 39 39 5410 1 . PRO 40 40 5410 1 . GLY 41 41 5410 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 5410 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $obtustatin . 8703 organism . 'Vipera lebetina obtusa' 'lebetina obtusa' . . Eukaryota Metazoa Vipera 'lebetina obtusa' . . . . . . . . . . . . . 5410 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 5410 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $obtustatin . 'purified from the natural source' . . . . . . . . . . . . . . . . 5410 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5410 _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 obtustatin . . . 1 $obtustatin . . 1.1 0.8 1.3 mM . . . . 5410 1 stop_ save_ ####################### # Sample conditions # ####################### save_Cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Cond_1 _Sample_condition_list.Entry_ID 5410 _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* 2.5 0.5 n/a 5410 1 temperature 298 0.2 K 5410 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 5410 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral processing' 5410 1 stop_ save_ save_sparky _Software.Sf_category software _Software.Sf_framecode sparky _Software.Entry_ID 5410 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.96 _Software.DOI . _Software.Details 'Goddard, T. UCSF.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral analysis' 5410 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5410 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCEDMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5410 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCEDMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5410 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCEDMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5410 _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_1 Bruker AVANCEDMX . 500 . . . 5410 1 2 NMR_spectrometer_2 Bruker AVANCEDMX . 600 . . . 5410 1 3 NMR_spectrometer_3 Bruker AVANCEDMX . 800 . . . 5410 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 5410 _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 'mixing time TOCSYs 15,50 and 80 ms' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 5410 1 2 'mixing time NOESYs 50, 100 and 200 ms' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 5410 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5410 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5410 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_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts _Assigned_chem_shift_list.Entry_ID 5410 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 'mixing time TOCSYs 15,50 and 80 ms' 1 $Sample_1 . 5410 1 2 'mixing time NOESYs 50, 100 and 200 ms' 1 $Sample_1 . 5410 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 CYS H H 1 7.289 0.01 . 1 . . . . . . . . . 5410 1 2 . 1 1 1 1 CYS HA H 1 4.368 0.01 . 1 . . . . . . . . . 5410 1 3 . 1 1 1 1 CYS HB2 H 1 2.686 0.01 . 1 . . . . . . . . . 5410 1 4 . 1 1 1 1 CYS HB3 H 1 2.686 0.01 . 1 . . . . . . . . . 5410 1 5 . 1 1 2 2 THR H H 1 8.476 0.01 . 1 . . . . . . . . . 5410 1 6 . 1 1 2 2 THR HA H 1 4.163 0.01 . 1 . . . . . . . . . 5410 1 7 . 1 1 2 2 THR HB H 1 3.874 0.01 . 1 . . . . . . . . . 5410 1 8 . 1 1 2 2 THR HG21 H 1 1.087 0.01 . 1 . . . . . . . . . 5410 1 9 . 1 1 2 2 THR HG22 H 1 1.087 0.01 . 1 . . . . . . . . . 5410 1 10 . 1 1 2 2 THR HG23 H 1 1.087 0.01 . 1 . . . . . . . . . 5410 1 11 . 1 1 3 3 THR H H 1 8.166 0.01 . 1 . . . . . . . . . 5410 1 12 . 1 1 3 3 THR HA H 1 4.503 0.01 . 1 . . . . . . . . . 5410 1 13 . 1 1 3 3 THR HB H 1 4.025 0.01 . 1 . . . . . . . . . 5410 1 14 . 1 1 3 3 THR HG21 H 1 1.023 0.01 . 1 . . . . . . . . . 5410 1 15 . 1 1 3 3 THR HG22 H 1 1.023 0.01 . 1 . . . . . . . . . 5410 1 16 . 1 1 3 3 THR HG23 H 1 1.023 0.01 . 1 . . . . . . . . . 5410 1 17 . 1 1 4 4 GLY H H 1 8.103 0.01 . 1 . . . . . . . . . 5410 1 18 . 1 1 4 4 GLY HA2 H 1 3.938 0.01 . 2 . . . . . . . . . 5410 1 19 . 1 1 4 4 GLY HA3 H 1 4.119 0.01 . 2 . . . . . . . . . 5410 1 20 . 1 1 5 5 PRO HA H 1 4.459 0.01 . 1 . . . . . . . . . 5410 1 21 . 1 1 5 5 PRO HB2 H 1 1.799 0.01 . 2 . . . . . . . . . 5410 1 22 . 1 1 5 5 PRO HB3 H 1 2.466 0.01 . 2 . . . . . . . . . 5410 1 23 . 1 1 5 5 PRO HG2 H 1 1.853 0.01 . 2 . . . . . . . . . 5410 1 24 . 1 1 5 5 PRO HG3 H 1 2.074 0.01 . 2 . . . . . . . . . 5410 1 25 . 1 1 5 5 PRO HD2 H 1 3.725 0.01 . 2 . . . . . . . . . 5410 1 26 . 1 1 5 5 PRO HD3 H 1 3.591 0.01 . 2 . . . . . . . . . 5410 1 27 . 1 1 6 6 CYS H H 1 8.519 0.01 . 1 . . . . . . . . . 5410 1 28 . 1 1 6 6 CYS HA H 1 4.681 0.01 . 1 . . . . . . . . . 5410 1 29 . 1 1 6 6 CYS HB2 H 1 2.423 0.01 . 2 . . . . . . . . . 5410 1 30 . 1 1 6 6 CYS HB3 H 1 3.733 0.01 . 2 . . . . . . . . . 5410 1 31 . 1 1 7 7 CYS H H 1 8.170 0.01 . 1 . . . . . . . . . 5410 1 32 . 1 1 7 7 CYS HA H 1 4.970 0.01 . 1 . . . . . . . . . 5410 1 33 . 1 1 7 7 CYS HB2 H 1 2.305 0.01 . 2 . . . . . . . . . 5410 1 34 . 1 1 7 7 CYS HB3 H 1 3.290 0.01 . 2 . . . . . . . . . 5410 1 35 . 1 1 8 8 ARG H H 1 8.857 0.01 . 1 . . . . . . . . . 5410 1 36 . 1 1 8 8 ARG HA H 1 4.417 0.01 . 1 . . . . . . . . . 5410 1 37 . 1 1 8 8 ARG HD2 H 1 3.057 0.01 . 1 . . . . . . . . . 5410 1 38 . 1 1 8 8 ARG HD3 H 1 3.057 0.01 . 1 . . . . . . . . . 5410 1 39 . 1 1 8 8 ARG HG2 H 1 1.281 0.01 . 1 . . . . . . . . . 5410 1 40 . 1 1 8 8 ARG HG3 H 1 1.281 0.01 . 1 . . . . . . . . . 5410 1 41 . 1 1 8 8 ARG HB2 H 1 1.463 0.01 . 2 . . . . . . . . . 5410 1 42 . 1 1 8 8 ARG HB3 H 1 1.604 0.01 . 2 . . . . . . . . . 5410 1 43 . 1 1 9 9 GLN H H 1 7.011 0.01 . 1 . . . . . . . . . 5410 1 44 . 1 1 9 9 GLN HA H 1 4.483 0.01 . 1 . . . . . . . . . 5410 1 45 . 1 1 9 9 GLN HB2 H 1 3.863 0.01 . 2 . . . . . . . . . 5410 1 46 . 1 1 9 9 GLN HB3 H 1 3.533 0.01 . 2 . . . . . . . . . 5410 1 47 . 1 1 9 9 GLN HG2 H 1 3.042 0.01 . 1 . . . . . . . . . 5410 1 48 . 1 1 9 9 GLN HG3 H 1 3.042 0.01 . 1 . . . . . . . . . 5410 1 49 . 1 1 10 10 CYS H H 1 8.976 0.01 . 1 . . . . . . . . . 5410 1 50 . 1 1 10 10 CYS HA H 1 4.332 0.01 . 1 . . . . . . . . . 5410 1 51 . 1 1 10 10 CYS HB2 H 1 2.685 0.01 . 2 . . . . . . . . . 5410 1 52 . 1 1 10 10 CYS HB3 H 1 2.470 0.01 . 2 . . . . . . . . . 5410 1 53 . 1 1 11 11 LYS H H 1 7.886 0.01 . 1 . . . . . . . . . 5410 1 54 . 1 1 11 11 LYS HA H 1 4.428 0.01 . 1 . . . . . . . . . 5410 1 55 . 1 1 11 11 LYS HB2 H 1 1.689 0.01 . 1 . . . . . . . . . 5410 1 56 . 1 1 11 11 LYS HB3 H 1 1.689 0.01 . 1 . . . . . . . . . 5410 1 57 . 1 1 11 11 LYS HD2 H 1 1.527 0.01 . 1 . . . . . . . . . 5410 1 58 . 1 1 11 11 LYS HD3 H 1 1.527 0.01 . 1 . . . . . . . . . 5410 1 59 . 1 1 11 11 LYS HG2 H 1 1.262 0.01 . 2 . . . . . . . . . 5410 1 60 . 1 1 11 11 LYS HG3 H 1 1.330 0.01 . 2 . . . . . . . . . 5410 1 61 . 1 1 12 12 LEU H H 1 8.417 0.01 . 1 . . . . . . . . . 5410 1 62 . 1 1 12 12 LEU HA H 1 4.079 0.01 . 1 . . . . . . . . . 5410 1 63 . 1 1 12 12 LEU HG H 1 0.966 0.01 . 1 . . . . . . . . . 5410 1 64 . 1 1 12 12 LEU HB2 H 1 1.415 0.01 . 1 . . . . . . . . . 5410 1 65 . 1 1 12 12 LEU HB3 H 1 1.415 0.01 . 1 . . . . . . . . . 5410 1 66 . 1 1 13 13 LYS H H 1 8.532 0.01 . 1 . . . . . . . . . 5410 1 67 . 1 1 13 13 LYS HA H 1 4.291 0.01 . 1 . . . . . . . . . 5410 1 68 . 1 1 13 13 LYS HB2 H 1 1.541 0.01 . 1 . . . . . . . . . 5410 1 69 . 1 1 13 13 LYS HB3 H 1 1.541 0.01 . 1 . . . . . . . . . 5410 1 70 . 1 1 13 13 LYS HD2 H 1 0.893 0.01 . 2 . . . . . . . . . 5410 1 71 . 1 1 13 13 LYS HD3 H 1 1.622 0.01 . 2 . . . . . . . . . 5410 1 72 . 1 1 13 13 LYS HG2 H 1 1.252 0.01 . 1 . . . . . . . . . 5410 1 73 . 1 1 13 13 LYS HG3 H 1 1.252 0.01 . 1 . . . . . . . . . 5410 1 74 . 1 1 14 14 PRO HA H 1 4.254 0.01 . 1 . . . . . . . . . 5410 1 75 . 1 1 14 14 PRO HB2 H 1 2.199 0.01 . 1 . . . . . . . . . 5410 1 76 . 1 1 14 14 PRO HB3 H 1 2.199 0.01 . 1 . . . . . . . . . 5410 1 77 . 1 1 14 14 PRO HG2 H 1 1.673 0.01 . 2 . . . . . . . . . 5410 1 78 . 1 1 14 14 PRO HG3 H 1 1.783 0.01 . 2 . . . . . . . . . 5410 1 79 . 1 1 14 14 PRO HD2 H 1 3.368 0.01 . 2 . . . . . . . . . 5410 1 80 . 1 1 14 14 PRO HD3 H 1 3.637 0.01 . 2 . . . . . . . . . 5410 1 81 . 1 1 15 15 ALA H H 1 8.715 0.01 . 1 . . . . . . . . . 5410 1 82 . 1 1 15 15 ALA HA H 1 3.717 0.01 . 1 . . . . . . . . . 5410 1 83 . 1 1 15 15 ALA HB1 H 1 1.128 0.01 . 1 . . . . . . . . . 5410 1 84 . 1 1 15 15 ALA HB2 H 1 1.128 0.01 . 1 . . . . . . . . . 5410 1 85 . 1 1 15 15 ALA HB3 H 1 1.128 0.01 . 1 . . . . . . . . . 5410 1 86 . 1 1 16 16 GLY H H 1 8.238 0.01 . 1 . . . . . . . . . 5410 1 87 . 1 1 16 16 GLY HA2 H 1 3.269 0.01 . 2 . . . . . . . . . 5410 1 88 . 1 1 16 16 GLY HA3 H 1 4.148 0.01 . 2 . . . . . . . . . 5410 1 89 . 1 1 17 17 THR H H 1 7.355 0.01 . 1 . . . . . . . . . 5410 1 90 . 1 1 17 17 THR HA H 1 4.049 0.01 . 1 . . . . . . . . . 5410 1 91 . 1 1 17 17 THR HB H 1 3.591 0.01 . 1 . . . . . . . . . 5410 1 92 . 1 1 17 17 THR HG21 H 1 1.173 0.01 . 1 . . . . . . . . . 5410 1 93 . 1 1 17 17 THR HG22 H 1 1.173 0.01 . 1 . . . . . . . . . 5410 1 94 . 1 1 17 17 THR HG23 H 1 1.173 0.01 . 1 . . . . . . . . . 5410 1 95 . 1 1 18 18 THR H H 1 9.031 0.01 . 1 . . . . . . . . . 5410 1 96 . 1 1 18 18 THR HA H 1 4.172 0.01 . 1 . . . . . . . . . 5410 1 97 . 1 1 18 18 THR HB H 1 3.967 0.01 . 1 . . . . . . . . . 5410 1 98 . 1 1 18 18 THR HG21 H 1 1.026 0.01 . 1 . . . . . . . . . 5410 1 99 . 1 1 18 18 THR HG22 H 1 1.026 0.01 . 1 . . . . . . . . . 5410 1 100 . 1 1 18 18 THR HG23 H 1 1.026 0.01 . 1 . . . . . . . . . 5410 1 101 . 1 1 19 19 CYS H H 1 8.884 0.01 . 1 . . . . . . . . . 5410 1 102 . 1 1 19 19 CYS HA H 1 4.793 0.01 . 1 . . . . . . . . . 5410 1 103 . 1 1 19 19 CYS HB2 H 1 2.946 0.01 . 2 . . . . . . . . . 5410 1 104 . 1 1 19 19 CYS HB3 H 1 2.711 0.01 . 2 . . . . . . . . . 5410 1 105 . 1 1 20 20 TRP H H 1 7.737 0.01 . 1 . . . . . . . . . 5410 1 106 . 1 1 20 20 TRP HA H 1 4.509 0.01 . 1 . . . . . . . . . 5410 1 107 . 1 1 20 20 TRP HB2 H 1 2.608 0.01 . 2 . . . . . . . . . 5410 1 108 . 1 1 20 20 TRP HB3 H 1 3.224 0.01 . 2 . . . . . . . . . 5410 1 109 . 1 1 21 21 LYS H H 1 7.986 0.01 . 1 . . . . . . . . . 5410 1 110 . 1 1 21 21 LYS HA H 1 4.535 0.01 . 1 . . . . . . . . . 5410 1 111 . 1 1 21 21 LYS HB2 H 1 1.110 0.01 . 2 . . . . . . . . . 5410 1 112 . 1 1 21 21 LYS HB3 H 1 1.484 0.01 . 2 . . . . . . . . . 5410 1 113 . 1 1 21 21 LYS HD2 H 1 1.050 0.01 . 1 . . . . . . . . . 5410 1 114 . 1 1 21 21 LYS HD3 H 1 1.050 0.01 . 1 . . . . . . . . . 5410 1 115 . 1 1 21 21 LYS HG2 H 1 1.423 0.01 . 1 . . . . . . . . . 5410 1 116 . 1 1 21 21 LYS HG3 H 1 1.423 0.01 . 1 . . . . . . . . . 5410 1 117 . 1 1 22 22 THR H H 1 8.187 0.01 . 1 . . . . . . . . . 5410 1 118 . 1 1 22 22 THR HA H 1 4.313 0.01 . 1 . . . . . . . . . 5410 1 119 . 1 1 22 22 THR HG21 H 1 0.767 0.01 . 1 . . . . . . . . . 5410 1 120 . 1 1 22 22 THR HG22 H 1 0.767 0.01 . 1 . . . . . . . . . 5410 1 121 . 1 1 22 22 THR HG23 H 1 0.767 0.01 . 1 . . . . . . . . . 5410 1 122 . 1 1 23 23 SER H H 1 8.407 0.01 . 1 . . . . . . . . . 5410 1 123 . 1 1 23 23 SER HA H 1 4.024 0.01 . 1 . . . . . . . . . 5410 1 124 . 1 1 23 23 SER HB2 H 1 3.773 0.01 . 1 . . . . . . . . . 5410 1 125 . 1 1 23 23 SER HB3 H 1 3.773 0.01 . 1 . . . . . . . . . 5410 1 126 . 1 1 24 24 LEU H H 1 7.799 0.01 . 1 . . . . . . . . . 5410 1 127 . 1 1 24 24 LEU HA H 1 4.302 0.01 . 1 . . . . . . . . . 5410 1 128 . 1 1 24 24 LEU HG H 1 0.719 0.01 . 1 . . . . . . . . . 5410 1 129 . 1 1 24 24 LEU HB2 H 1 1.463 0.01 . 1 . . . . . . . . . 5410 1 130 . 1 1 24 24 LEU HB3 H 1 1.463 0.01 . 1 . . . . . . . . . 5410 1 131 . 1 1 24 24 LEU HD11 H 1 0.279 0.01 . 1 . . . . . . . . . 5410 1 132 . 1 1 24 24 LEU HD12 H 1 0.279 0.01 . 1 . . . . . . . . . 5410 1 133 . 1 1 24 24 LEU HD13 H 1 0.279 0.01 . 1 . . . . . . . . . 5410 1 134 . 1 1 24 24 LEU HD21 H 1 0.279 0.01 . 1 . . . . . . . . . 5410 1 135 . 1 1 24 24 LEU HD22 H 1 0.279 0.01 . 1 . . . . . . . . . 5410 1 136 . 1 1 24 24 LEU HD23 H 1 0.279 0.01 . 1 . . . . . . . . . 5410 1 137 . 1 1 25 25 THR H H 1 7.386 0.01 . 1 . . . . . . . . . 5410 1 138 . 1 1 25 25 THR HA H 1 4.431 0.01 . 1 . . . . . . . . . 5410 1 139 . 1 1 25 25 THR HB H 1 3.870 0.01 . 1 . . . . . . . . . 5410 1 140 . 1 1 25 25 THR HG21 H 1 0.884 0.01 . 1 . . . . . . . . . 5410 1 141 . 1 1 25 25 THR HG22 H 1 0.884 0.01 . 1 . . . . . . . . . 5410 1 142 . 1 1 25 25 THR HG23 H 1 0.884 0.01 . 1 . . . . . . . . . 5410 1 143 . 1 1 26 26 SER H H 1 8.080 0.01 . 1 . . . . . . . . . 5410 1 144 . 1 1 26 26 SER HA H 1 4.810 0.01 . 1 . . . . . . . . . 5410 1 145 . 1 1 26 26 SER HB2 H 1 3.429 0.01 . 2 . . . . . . . . . 5410 1 146 . 1 1 26 26 SER HB3 H 1 3.290 0.01 . 2 . . . . . . . . . 5410 1 147 . 1 1 27 27 HIS H H 1 8.556 0.01 . 1 . . . . . . . . . 5410 1 148 . 1 1 27 27 HIS HA H 1 4.713 0.01 . 1 . . . . . . . . . 5410 1 149 . 1 1 27 27 HIS HB2 H 1 2.966 0.01 . 2 . . . . . . . . . 5410 1 150 . 1 1 27 27 HIS HB3 H 1 2.810 0.01 . 2 . . . . . . . . . 5410 1 151 . 1 1 28 28 TYR H H 1 8.435 0.01 . 1 . . . . . . . . . 5410 1 152 . 1 1 28 28 TYR HA H 1 5.171 0.01 . 1 . . . . . . . . . 5410 1 153 . 1 1 28 28 TYR HB2 H 1 2.584 0.01 . 2 . . . . . . . . . 5410 1 154 . 1 1 28 28 TYR HB3 H 1 2.516 0.01 . 2 . . . . . . . . . 5410 1 155 . 1 1 28 28 TYR HD1 H 1 6.801 0.01 . 1 . . . . . . . . . 5410 1 156 . 1 1 28 28 TYR HD2 H 1 6.801 0.01 . 1 . . . . . . . . . 5410 1 157 . 1 1 28 28 TYR HE1 H 1 6.608 0.01 . 1 . . . . . . . . . 5410 1 158 . 1 1 28 28 TYR HE2 H 1 6.608 0.01 . 1 . . . . . . . . . 5410 1 159 . 1 1 29 29 CYS H H 1 9.292 0.01 . 1 . . . . . . . . . 5410 1 160 . 1 1 29 29 CYS HA H 1 4.750 0.01 . 1 . . . . . . . . . 5410 1 161 . 1 1 29 29 CYS HB2 H 1 2.473 0.01 . 2 . . . . . . . . . 5410 1 162 . 1 1 29 29 CYS HB3 H 1 3.769 0.01 . 2 . . . . . . . . . 5410 1 163 . 1 1 30 30 THR H H 1 9.845 0.01 . 1 . . . . . . . . . 5410 1 164 . 1 1 30 30 THR HA H 1 4.342 0.01 . 1 . . . . . . . . . 5410 1 165 . 1 1 31 31 GLY H H 1 8.208 0.01 . 1 . . . . . . . . . 5410 1 166 . 1 1 31 31 GLY HA2 H 1 4.060 0.01 . 2 . . . . . . . . . 5410 1 167 . 1 1 31 31 GLY HA3 H 1 4.233 0.01 . 2 . . . . . . . . . 5410 1 168 . 1 1 32 32 LYS H H 1 7.931 0.01 . 1 . . . . . . . . . 5410 1 169 . 1 1 32 32 LYS HA H 1 4.417 0.01 . 1 . . . . . . . . . 5410 1 170 . 1 1 32 32 LYS HB2 H 1 1.846 0.01 . 1 . . . . . . . . . 5410 1 171 . 1 1 32 32 LYS HB3 H 1 1.846 0.01 . 1 . . . . . . . . . 5410 1 172 . 1 1 32 32 LYS HD2 H 1 1.168 0.01 . 1 . . . . . . . . . 5410 1 173 . 1 1 32 32 LYS HD3 H 1 1.168 0.01 . 1 . . . . . . . . . 5410 1 174 . 1 1 32 32 LYS HG2 H 1 1.448 0.01 . 1 . . . . . . . . . 5410 1 175 . 1 1 32 32 LYS HG3 H 1 1.448 0.01 . 1 . . . . . . . . . 5410 1 176 . 1 1 33 33 SER H H 1 8.023 0.01 . 1 . . . . . . . . . 5410 1 177 . 1 1 33 33 SER HA H 1 4.817 0.01 . 1 . . . . . . . . . 5410 1 178 . 1 1 33 33 SER HB2 H 1 3.422 0.01 . 2 . . . . . . . . . 5410 1 179 . 1 1 33 33 SER HB3 H 1 3.285 0.01 . 2 . . . . . . . . . 5410 1 180 . 1 1 34 34 CYS H H 1 8.449 0.01 . 1 . . . . . . . . . 5410 1 181 . 1 1 34 34 CYS HA H 1 4.443 0.01 . 1 . . . . . . . . . 5410 1 182 . 1 1 34 34 CYS HB2 H 1 2.389 0.01 . 2 . . . . . . . . . 5410 1 183 . 1 1 34 34 CYS HB3 H 1 2.480 0.01 . 2 . . . . . . . . . 5410 1 184 . 1 1 35 35 ASP H H 1 8.768 0.01 . 1 . . . . . . . . . 5410 1 185 . 1 1 35 35 ASP HA H 1 5.182 0.01 . 1 . . . . . . . . . 5410 1 186 . 1 1 35 35 ASP HB2 H 1 2.483 0.01 . 2 . . . . . . . . . 5410 1 187 . 1 1 35 35 ASP HB3 H 1 2.758 0.01 . 2 . . . . . . . . . 5410 1 188 . 1 1 36 36 CYS H H 1 8.915 0.01 . 1 . . . . . . . . . 5410 1 189 . 1 1 36 36 CYS HA H 1 4.808 0.01 . 1 . . . . . . . . . 5410 1 190 . 1 1 36 36 CYS HB2 H 1 2.961 0.01 . 2 . . . . . . . . . 5410 1 191 . 1 1 36 36 CYS HB3 H 1 2.729 0.01 . 2 . . . . . . . . . 5410 1 192 . 1 1 37 37 PRO HA H 1 4.162 0.01 . 1 . . . . . . . . . 5410 1 193 . 1 1 37 37 PRO HB2 H 1 1.928 0.01 . 2 . . . . . . . . . 5410 1 194 . 1 1 37 37 PRO HB3 H 1 1.676 0.01 . 2 . . . . . . . . . 5410 1 195 . 1 1 37 37 PRO HG2 H 1 1.706 0.01 . 2 . . . . . . . . . 5410 1 196 . 1 1 37 37 PRO HG3 H 1 2.050 0.01 . 2 . . . . . . . . . 5410 1 197 . 1 1 37 37 PRO HD2 H 1 3.414 0.01 . 2 . . . . . . . . . 5410 1 198 . 1 1 37 37 PRO HD3 H 1 3.771 0.01 . 2 . . . . . . . . . 5410 1 199 . 1 1 38 38 LEU H H 1 7.789 0.01 . 1 . . . . . . . . . 5410 1 200 . 1 1 38 38 LEU HA H 1 3.275 0.01 . 1 . . . . . . . . . 5410 1 201 . 1 1 38 38 LEU HG H 1 0.594 0.01 . 1 . . . . . . . . . 5410 1 202 . 1 1 38 38 LEU HB2 H 1 1.314 0.01 . 1 . . . . . . . . . 5410 1 203 . 1 1 38 38 LEU HB3 H 1 1.314 0.01 . 1 . . . . . . . . . 5410 1 204 . 1 1 38 38 LEU HD11 H 1 0.291 0.01 . 2 . . . . . . . . . 5410 1 205 . 1 1 38 38 LEU HD12 H 1 0.291 0.01 . 2 . . . . . . . . . 5410 1 206 . 1 1 38 38 LEU HD13 H 1 0.291 0.01 . 2 . . . . . . . . . 5410 1 207 . 1 1 38 38 LEU HD21 H 1 0.367 0.01 . 2 . . . . . . . . . 5410 1 208 . 1 1 38 38 LEU HD22 H 1 0.367 0.01 . 2 . . . . . . . . . 5410 1 209 . 1 1 38 38 LEU HD23 H 1 0.367 0.01 . 2 . . . . . . . . . 5410 1 210 . 1 1 39 39 TYR H H 1 7.359 0.01 . 1 . . . . . . . . . 5410 1 211 . 1 1 39 39 TYR HA H 1 4.706 0.01 . 1 . . . . . . . . . 5410 1 212 . 1 1 39 39 TYR HB2 H 1 2.908 0.01 . 2 . . . . . . . . . 5410 1 213 . 1 1 39 39 TYR HB3 H 1 2.635 0.01 . 2 . . . . . . . . . 5410 1 214 . 1 1 40 40 PRO HA H 1 4.211 0.01 . 1 . . . . . . . . . 5410 1 215 . 1 1 40 40 PRO HB2 H 1 2.056 0.01 . 1 . . . . . . . . . 5410 1 216 . 1 1 40 40 PRO HB3 H 1 2.056 0.01 . 1 . . . . . . . . . 5410 1 217 . 1 1 40 40 PRO HG2 H 1 1.853 0.01 . 1 . . . . . . . . . 5410 1 218 . 1 1 40 40 PRO HG3 H 1 1.853 0.01 . 1 . . . . . . . . . 5410 1 219 . 1 1 40 40 PRO HD2 H 1 3.480 0.01 . 2 . . . . . . . . . 5410 1 220 . 1 1 40 40 PRO HD3 H 1 3.591 0.01 . 2 . . . . . . . . . 5410 1 stop_ save_