data_17296 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17296 _Entry.Title ; NMR solution structure of GLP-2 in 2,2,2 trifluroethanol ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-11-12 _Entry.Accession_date 2010-11-12 _Entry.Last_release_date 2011-03-30 _Entry.Original_release_date 2011-03-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Kalyana Venneti . C. . 17296 2 Chandralal Hewage . M. . 17296 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 17296 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Docking . 17296 GLP-2 . 17296 GPCR . 17296 Hormone . 17296 NMR . 17296 'Small Bowel Syndrome' . 17296 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17296 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 215 17296 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 . . 2011-03-30 2010-11-12 original author . 17296 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17297 'GLP-2 in DHPC micelles' 17296 PDB 2L63 'BMRB Entry Tracking System' 17296 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17296 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21167157 _Citation.Full_citation . _Citation.Title 'Conformational and molecular interaction studies of glucagon-like peptide-2 with its N-terminal extracellular receptor domain.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 585 _Citation.Journal_issue 2 _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 346 _Citation.Page_last 352 _Citation.Year 2011 _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 Kalyana Venneti . C. . 17296 1 2 Chandralal Hewage . M. . 17296 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Docking 17296 1 GLP-2 17296 1 Hormone 17296 1 NMR 17296 1 'Small Bowel Syndrome' 17296 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17296 _Assembly.ID 1 _Assembly.Name GLP-2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _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 GLP-2 1 $GLP-2 A . yes native no no . . . 17296 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GLP-2 _Entity.Sf_category entity _Entity.Sf_framecode GLP-2 _Entity.Entry_ID 17296 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GLP-2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HADGSFSDEMNTILDNLAAR DFINWLIQTKITD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3769.167 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 BMRB 17297 . GLP-2 . . . . . 100.00 33 100.00 100.00 8.01e-14 . . . . 17296 1 2 no PDB 2L63 . "Nmr Solution Structure Of Glp-2 In 2,2,2 Trifluroethanol" . . . . . 100.00 33 100.00 100.00 8.01e-14 . . . . 17296 1 3 no PDB 2L64 . "Nmr Solution Structure Of Glp-2 In Dhpc Micelles" . . . . . 100.00 33 100.00 100.00 8.01e-14 . . . . 17296 1 4 no GB EAX11358 . "glucagon, isoform CRA_c [Homo sapiens]" . . . . . 100.00 263 100.00 100.00 3.18e-13 . . . . 17296 1 5 no REF XP_002749449 . "PREDICTED: glucagon [Callithrix jacchus]" . . . . . 100.00 263 100.00 100.00 3.48e-13 . . . . 17296 1 6 no REF XP_002812569 . "PREDICTED: glucagon [Pongo abelii]" . . . . . 100.00 263 100.00 100.00 2.55e-13 . . . . 17296 1 7 no REF XP_003266221 . "PREDICTED: glucagon isoform X1 [Nomascus leucogenys]" . . . . . 100.00 263 96.97 96.97 7.73e-13 . . . . 17296 1 8 no REF XP_003309324 . "PREDICTED: glucagon [Pan troglodytes]" . . . . . 100.00 263 100.00 100.00 3.66e-13 . . . . 17296 1 9 no REF XP_003820986 . "PREDICTED: glucagon [Pan paniscus]" . . . . . 100.00 263 100.00 100.00 4.09e-13 . . . . 17296 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 . HIS . 17296 1 2 . ALA . 17296 1 3 . ASP . 17296 1 4 . GLY . 17296 1 5 . SER . 17296 1 6 . PHE . 17296 1 7 . SER . 17296 1 8 . ASP . 17296 1 9 . GLU . 17296 1 10 . MET . 17296 1 11 . ASN . 17296 1 12 . THR . 17296 1 13 . ILE . 17296 1 14 . LEU . 17296 1 15 . ASP . 17296 1 16 . ASN . 17296 1 17 . LEU . 17296 1 18 . ALA . 17296 1 19 . ALA . 17296 1 20 . ARG . 17296 1 21 . ASP . 17296 1 22 . PHE . 17296 1 23 . ILE . 17296 1 24 . ASN . 17296 1 25 . TRP . 17296 1 26 . LEU . 17296 1 27 . ILE . 17296 1 28 . GLN . 17296 1 29 . THR . 17296 1 30 . LYS . 17296 1 31 . ILE . 17296 1 32 . THR . 17296 1 33 . ASP . 17296 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 . HIS 1 1 17296 1 . ALA 2 2 17296 1 . ASP 3 3 17296 1 . GLY 4 4 17296 1 . SER 5 5 17296 1 . PHE 6 6 17296 1 . SER 7 7 17296 1 . ASP 8 8 17296 1 . GLU 9 9 17296 1 . MET 10 10 17296 1 . ASN 11 11 17296 1 . THR 12 12 17296 1 . ILE 13 13 17296 1 . LEU 14 14 17296 1 . ASP 15 15 17296 1 . ASN 16 16 17296 1 . LEU 17 17 17296 1 . ALA 18 18 17296 1 . ALA 19 19 17296 1 . ARG 20 20 17296 1 . ASP 21 21 17296 1 . PHE 22 22 17296 1 . ILE 23 23 17296 1 . ASN 24 24 17296 1 . TRP 25 25 17296 1 . LEU 26 26 17296 1 . ILE 27 27 17296 1 . GLN 28 28 17296 1 . THR 29 29 17296 1 . LYS 30 30 17296 1 . ILE 31 31 17296 1 . THR 32 32 17296 1 . ASP 33 33 17296 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 17296 _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 $GLP-2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17296 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 17296 _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 $GLP-2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17296 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17296 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 TFE 'natural abundance' . . . . . . 33 . . % . . . . 17296 1 2 H2O 'natural abundance' . . . . . . 67 . . % . . . . 17296 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17296 _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 3.9 . pH 17296 1 temperature 273 . K 17296 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17296 _Software.ID 1 _Software.Name CYANA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17296 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17296 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17296 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17296 _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 Bruker DRX . 500 . . . 17296 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 17296 _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 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17296 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17296 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17296 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . . . . . 17296 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17296 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-1H TOCSY' . . . 17296 1 2 '2D 1H-1H NOESY' . . . 17296 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 1 1 HIS HA H 1 4.374 0.000 . 1 . . . . 1 H HA . 17296 1 2 . 1 1 2 2 ALA H H 1 8.797 0.000 . 1 . . . . 2 A H . 17296 1 3 . 1 1 2 2 ALA HA H 1 4.471 0.004 . 1 . . . . 2 A HA . 17296 1 4 . 1 1 2 2 ALA HB1 H 1 1.478 0.001 . . . . . . 2 A QB . 17296 1 5 . 1 1 2 2 ALA HB2 H 1 1.478 0.001 . . . . . . 2 A QB . 17296 1 6 . 1 1 2 2 ALA HB3 H 1 1.478 0.001 . . . . . . 2 A QB . 17296 1 7 . 1 1 3 3 ASP H H 1 8.583 0.002 . 1 . . . . 3 D H . 17296 1 8 . 1 1 3 3 ASP HA H 1 4.854 0.001 . 1 . . . . 3 D HA . 17296 1 9 . 1 1 3 3 ASP HB2 H 1 2.979 0.000 . 2 . . . . 3 D QB . 17296 1 10 . 1 1 3 3 ASP HB3 H 1 2.979 0.000 . 2 . . . . 3 D QB . 17296 1 11 . 1 1 4 4 GLY H H 1 8.316 0.000 . 1 . . . . 4 G H . 17296 1 12 . 1 1 4 4 GLY HA2 H 1 4.054 0.002 . 2 . . . . 4 G QA . 17296 1 13 . 1 1 4 4 GLY HA3 H 1 4.054 0.002 . 2 . . . . 4 G QA . 17296 1 14 . 1 1 5 5 SER H H 1 8.120 0.006 . 1 . . . . 5 S H . 17296 1 15 . 1 1 5 5 SER HA H 1 4.539 0.000 . 1 . . . . 5 S HA . 17296 1 16 . 1 1 5 5 SER HB2 H 1 3.989 0.001 . 2 . . . . 5 S HB2 . 17296 1 17 . 1 1 5 5 SER HB3 H 1 3.922 0.003 . 2 . . . . 5 S HB3 . 17296 1 18 . 1 1 6 6 PHE H H 1 8.363 0.001 . 1 . . . . 6 F H . 17296 1 19 . 1 1 6 6 PHE HA H 1 4.594 0.003 . 1 . . . . 6 F HA . 17296 1 20 . 1 1 6 6 PHE HB2 H 1 3.201 0.001 . 2 . . . . 6 F QB . 17296 1 21 . 1 1 6 6 PHE HB3 H 1 3.201 0.001 . 2 . . . . 6 F QB . 17296 1 22 . 1 1 6 6 PHE HD1 H 1 7.358 0.000 . 3 . . . . 6 F QD . 17296 1 23 . 1 1 6 6 PHE HD2 H 1 7.358 0.000 . 3 . . . . 6 F QD . 17296 1 24 . 1 1 6 6 PHE HE1 H 1 7.283 0.002 . 3 . . . . 6 F QE . 17296 1 25 . 1 1 6 6 PHE HE2 H 1 7.283 0.002 . 3 . . . . 6 F QE . 17296 1 26 . 1 1 7 7 SER H H 1 8.146 0.000 . 1 . . . . 7 S H . 17296 1 27 . 1 1 7 7 SER HA H 1 4.231 0.002 . 1 . . . . 7 S HA . 17296 1 28 . 1 1 7 7 SER HB2 H 1 3.978 0.004 . 2 . . . . 7 S HB2 . 17296 1 29 . 1 1 7 7 SER HB3 H 1 3.914 0.002 . 2 . . . . 7 S HB3 . 17296 1 30 . 1 1 8 8 ASP H H 1 8.208 0.001 . 1 . . . . 8 D H . 17296 1 31 . 1 1 8 8 ASP HA H 1 4.631 0.000 . 1 . . . . 8 D HA . 17296 1 32 . 1 1 8 8 ASP HB2 H 1 2.517 0.005 . 2 . . . . 8 D QB . 17296 1 33 . 1 1 8 8 ASP HB3 H 1 2.517 0.005 . 2 . . . . 8 D QB . 17296 1 34 . 1 1 9 9 GLU H H 1 8.212 0.001 . 1 . . . . 9 E H . 17296 1 35 . 1 1 9 9 GLU HA H 1 4.191 0.003 . 1 . . . . 9 E HA . 17296 1 36 . 1 1 9 9 GLU HB2 H 1 2.138 0.001 . 2 . . . . 9 E QB . 17296 1 37 . 1 1 9 9 GLU HB3 H 1 2.138 0.001 . 2 . . . . 9 E QB . 17296 1 38 . 1 1 9 9 GLU HG2 H 1 2.184 0.000 . 2 . . . . 9 E QG . 17296 1 39 . 1 1 9 9 GLU HG3 H 1 2.184 0.000 . 2 . . . . 9 E QG . 17296 1 40 . 1 1 10 10 MET H H 1 8.246 0.001 . 1 . . . . 10 M H . 17296 1 41 . 1 1 10 10 MET HA H 1 4.306 0.001 . 1 . . . . 10 M HA . 17296 1 42 . 1 1 10 10 MET HB2 H 1 2.023 0.005 . 2 . . . . 10 M QB . 17296 1 43 . 1 1 10 10 MET HB3 H 1 2.023 0.005 . 2 . . . . 10 M QB . 17296 1 44 . 1 1 10 10 MET HG2 H 1 2.486 0.000 . 2 . . . . 10 M QG . 17296 1 45 . 1 1 10 10 MET HG3 H 1 2.486 0.000 . 2 . . . . 10 M QG . 17296 1 46 . 1 1 10 10 MET HE1 H 1 2.404 0.000 . . . . . . 10 M QE . 17296 1 47 . 1 1 10 10 MET HE2 H 1 2.404 0.000 . . . . . . 10 M QE . 17296 1 48 . 1 1 10 10 MET HE3 H 1 2.404 0.000 . . . . . . 10 M QE . 17296 1 49 . 1 1 11 11 ASN H H 1 8.184 0.005 . 1 . . . . 11 N H . 17296 1 50 . 1 1 11 11 ASN HA H 1 4.450 0.003 . 1 . . . . 11 N HA . 17296 1 51 . 1 1 11 11 ASN HB2 H 1 2.884 0.002 . 2 . . . . 11 N QB . 17296 1 52 . 1 1 11 11 ASN HB3 H 1 2.884 0.002 . 2 . . . . 11 N QB . 17296 1 53 . 1 1 11 11 ASN HD21 H 1 7.510 0.002 . 2 . . . . 11 N HD21 . 17296 1 54 . 1 1 11 11 ASN HD22 H 1 6.712 0.000 . 2 . . . . 11 N HD22 . 17296 1 55 . 1 1 12 12 THR H H 1 7.841 0.001 . 1 . . . . 12 T H . 17296 1 56 . 1 1 12 12 THR HA H 1 4.433 0.004 . 1 . . . . 12 T HA . 17296 1 57 . 1 1 12 12 THR HB H 1 4.044 0.002 . 1 . . . . 12 T HB . 17296 1 58 . 1 1 12 12 THR HG21 H 1 1.293 0.002 . . . . . . 12 T QG2 . 17296 1 59 . 1 1 12 12 THR HG22 H 1 1.293 0.002 . . . . . . 12 T QG2 . 17296 1 60 . 1 1 12 12 THR HG23 H 1 1.293 0.002 . . . . . . 12 T QG2 . 17296 1 61 . 1 1 13 13 ILE H H 1 8.036 0.002 . 1 . . . . 13 I H . 17296 1 62 . 1 1 13 13 ILE HA H 1 4.303 0.000 . 1 . . . . 13 I HA . 17296 1 63 . 1 1 13 13 ILE HB H 1 2.056 0.006 . 1 . . . . 13 I HB . 17296 1 64 . 1 1 13 13 ILE HG12 H 1 1.172 0.003 . . . . . . 13 I QG1 . 17296 1 65 . 1 1 13 13 ILE HG13 H 1 1.172 0.003 . . . . . . 13 I QG1 . 17296 1 66 . 1 1 13 13 ILE HG21 H 1 0.927 0.005 . . . . . . 13 I QG2 . 17296 1 67 . 1 1 13 13 ILE HG22 H 1 0.927 0.005 . . . . . . 13 I QG2 . 17296 1 68 . 1 1 13 13 ILE HG23 H 1 0.927 0.005 . . . . . . 13 I QG2 . 17296 1 69 . 1 1 13 13 ILE HD11 H 1 0.953 0.000 . . . . . . 13 I QD1 . 17296 1 70 . 1 1 13 13 ILE HD12 H 1 0.953 0.000 . . . . . . 13 I QD1 . 17296 1 71 . 1 1 13 13 ILE HD13 H 1 0.953 0.000 . . . . . . 13 I QD1 . 17296 1 72 . 1 1 14 14 LEU H H 1 8.375 0.004 . 1 . . . . 14 L H . 17296 1 73 . 1 1 14 14 LEU HA H 1 3.770 0.003 . 1 . . . . 14 L HA . 17296 1 74 . 1 1 14 14 LEU HB2 H 1 1.893 0.002 . 2 . . . . 14 L QB . 17296 1 75 . 1 1 14 14 LEU HB3 H 1 1.893 0.002 . 2 . . . . 14 L QB . 17296 1 76 . 1 1 14 14 LEU HG H 1 1.601 0.005 . 1 . . . . 14 L HG . 17296 1 77 . 1 1 15 15 ASP H H 1 8.361 0.002 . 1 . . . . 15 D H . 17296 1 78 . 1 1 15 15 ASP HA H 1 4.521 0.006 . 1 . . . . 15 D HA . 17296 1 79 . 1 1 15 15 ASP HB2 H 1 3.122 0.000 . 2 . . . . 15 D HB2 . 17296 1 80 . 1 1 15 15 ASP HB3 H 1 2.914 0.001 . 2 . . . . 15 D HB3 . 17296 1 81 . 1 1 16 16 ASN H H 1 8.003 0.003 . 1 . . . . 16 N H . 17296 1 82 . 1 1 16 16 ASN HA H 1 4.549 0.000 . 1 . . . . 16 N HA . 17296 1 83 . 1 1 16 16 ASN HB2 H 1 3.073 0.001 . 2 . . . . 16 N HB2 . 17296 1 84 . 1 1 16 16 ASN HB3 H 1 2.777 0.004 . 2 . . . . 16 N HB3 . 17296 1 85 . 1 1 16 16 ASN HD21 H 1 7.488 0.001 . 2 . . . . 16 N HD21 . 17296 1 86 . 1 1 16 16 ASN HD22 H 1 6.819 0.002 . 2 . . . . 16 N HD22 . 17296 1 87 . 1 1 17 17 LEU H H 1 8.483 0.003 . 1 . . . . 17 L H . 17296 1 88 . 1 1 17 17 LEU HA H 1 4.566 0.001 . 1 . . . . 17 L HA . 17296 1 89 . 1 1 17 17 LEU HB2 H 1 2.047 0.006 . 2 . . . . 17 L HB2 . 17296 1 90 . 1 1 17 17 LEU HB3 H 1 1.926 0.001 . 2 . . . . 17 L HB3 . 17296 1 91 . 1 1 17 17 LEU HG H 1 1.682 0.002 . 1 . . . . 17 L HG . 17296 1 92 . 1 1 17 17 LEU HD11 H 1 0.947 0.003 . . . . . . 17 L QD1 . 17296 1 93 . 1 1 17 17 LEU HD12 H 1 0.947 0.003 . . . . . . 17 L QD1 . 17296 1 94 . 1 1 17 17 LEU HD13 H 1 0.947 0.003 . . . . . . 17 L QD1 . 17296 1 95 . 1 1 17 17 LEU HD21 H 1 0.917 0.000 . . . . . . 17 L QD2 . 17296 1 96 . 1 1 17 17 LEU HD22 H 1 0.917 0.000 . . . . . . 17 L QD2 . 17296 1 97 . 1 1 17 17 LEU HD23 H 1 0.917 0.000 . . . . . . 17 L QD2 . 17296 1 98 . 1 1 18 18 ALA H H 1 8.476 0.002 . 1 . . . . 18 A H . 17296 1 99 . 1 1 18 18 ALA HA H 1 4.153 0.012 . 1 . . . . 18 A HA . 17296 1 100 . 1 1 18 18 ALA HB1 H 1 1.567 0.001 . . . . . . 18 A QB . 17296 1 101 . 1 1 18 18 ALA HB2 H 1 1.567 0.001 . . . . . . 18 A QB . 17296 1 102 . 1 1 18 18 ALA HB3 H 1 1.567 0.001 . . . . . . 18 A QB . 17296 1 103 . 1 1 19 19 ALA H H 1 7.960 0.001 . 1 . . . . 19 A H . 17296 1 104 . 1 1 19 19 ALA HA H 1 4.266 0.001 . 1 . . . . 19 A HA . 17296 1 105 . 1 1 19 19 ALA HB1 H 1 1.625 0.010 . . . . . . 19 A QB . 17296 1 106 . 1 1 19 19 ALA HB2 H 1 1.625 0.010 . . . . . . 19 A QB . 17296 1 107 . 1 1 19 19 ALA HB3 H 1 1.625 0.010 . . . . . . 19 A QB . 17296 1 108 . 1 1 20 20 ARG H H 1 8.032 0.001 . 1 . . . . 20 R H . 17296 1 109 . 1 1 20 20 ARG HA H 1 4.081 0.001 . 1 . . . . 20 R HA . 17296 1 110 . 1 1 20 20 ARG HB2 H 1 1.923 0.000 . 2 . . . . 20 R QB . 17296 1 111 . 1 1 20 20 ARG HB3 H 1 1.923 0.000 . 2 . . . . 20 R QB . 17296 1 112 . 1 1 20 20 ARG HG2 H 1 1.769 0.010 . 2 . . . . 20 R QG . 17296 1 113 . 1 1 20 20 ARG HG3 H 1 1.769 0.010 . 2 . . . . 20 R QG . 17296 1 114 . 1 1 20 20 ARG HD2 H 1 3.770 0.000 . 2 . . . . 20 R HD2 . 17296 1 115 . 1 1 20 20 ARG HD3 H 1 3.241 0.002 . 2 . . . . 20 R HD3 . 17296 1 116 . 1 1 21 21 ASP H H 1 8.454 0.004 . 1 . . . . 21 D H . 17296 1 117 . 1 1 21 21 ASP HA H 1 4.572 0.005 . 1 . . . . 21 D HA . 17296 1 118 . 1 1 21 21 ASP HB2 H 1 3.171 0.006 . 2 . . . . 21 D HB2 . 17296 1 119 . 1 1 21 21 ASP HB3 H 1 2.955 0.003 . 2 . . . . 21 D HB3 . 17296 1 120 . 1 1 22 22 PHE H H 1 8.372 0.001 . 1 . . . . 22 F H . 17296 1 121 . 1 1 22 22 PHE HA H 1 4.267 0.001 . 1 . . . . 22 F HA . 17296 1 122 . 1 1 22 22 PHE HB2 H 1 3.355 0.002 . 2 . . . . 22 F QB . 17296 1 123 . 1 1 22 22 PHE HB3 H 1 3.355 0.002 . 2 . . . . 22 F QB . 17296 1 124 . 1 1 22 22 PHE HD1 H 1 7.347 0.004 . 3 . . . . 22 F QD . 17296 1 125 . 1 1 22 22 PHE HD2 H 1 7.347 0.004 . 3 . . . . 22 F QD . 17296 1 126 . 1 1 22 22 PHE HE1 H 1 7.264 0.003 . 3 . . . . 22 F QE . 17296 1 127 . 1 1 22 22 PHE HE2 H 1 7.264 0.003 . 3 . . . . 22 F QE . 17296 1 128 . 1 1 23 23 ILE H H 1 8.606 0.002 . 1 . . . . 23 I H . 17296 1 129 . 1 1 23 23 ILE HA H 1 3.716 0.002 . 1 . . . . 23 I HA . 17296 1 130 . 1 1 23 23 ILE HB H 1 2.044 0.002 . 1 . . . . 23 I HB . 17296 1 131 . 1 1 23 23 ILE HG12 H 1 1.901 0.003 . 2 . . . . 23 I HG12 . 17296 1 132 . 1 1 23 23 ILE HG13 H 1 1.426 0.004 . 2 . . . . 23 I HG13 . 17296 1 133 . 1 1 23 23 ILE HG21 H 1 0.951 0.000 . . . . . . 23 I QG2 . 17296 1 134 . 1 1 23 23 ILE HG22 H 1 0.951 0.000 . . . . . . 23 I QG2 . 17296 1 135 . 1 1 23 23 ILE HG23 H 1 0.951 0.000 . . . . . . 23 I QG2 . 17296 1 136 . 1 1 23 23 ILE HD11 H 1 1.008 0.002 . . . . . . 23 I QD1 . 17296 1 137 . 1 1 23 23 ILE HD12 H 1 1.008 0.002 . . . . . . 23 I QD1 . 17296 1 138 . 1 1 23 23 ILE HD13 H 1 1.008 0.002 . . . . . . 23 I QD1 . 17296 1 139 . 1 1 24 24 ASN H H 1 8.196 0.002 . 1 . . . . 24 N H . 17296 1 140 . 1 1 24 24 ASN HA H 1 4.509 0.006 . 1 . . . . 24 N HA . 17296 1 141 . 1 1 24 24 ASN HB2 H 1 3.005 0.006 . 2 . . . . 24 N HB2 . 17296 1 142 . 1 1 24 24 ASN HB3 H 1 2.875 0.000 . 2 . . . . 24 N HB3 . 17296 1 143 . 1 1 24 24 ASN HD21 H 1 7.565 0.001 . 2 . . . . 24 N HD21 . 17296 1 144 . 1 1 24 24 ASN HD22 H 1 6.619 0.001 . 2 . . . . 24 N HD22 . 17296 1 145 . 1 1 25 25 TRP H H 1 8.096 0.001 . 1 . . . . 25 W H . 17296 1 146 . 1 1 25 25 TRP HA H 1 4.449 0.000 . 1 . . . . 25 W HA . 17296 1 147 . 1 1 25 25 TRP HB2 H 1 3.657 0.002 . 2 . . . . 25 W HB2 . 17296 1 148 . 1 1 25 25 TRP HB3 H 1 3.340 0.002 . 2 . . . . 25 W HB3 . 17296 1 149 . 1 1 25 25 TRP HD1 H 1 7.181 0.002 . 1 . . . . 25 W HD1 . 17296 1 150 . 1 1 25 25 TRP HE1 H 1 9.667 0.000 . 1 . . . . 25 W HE1 . 17296 1 151 . 1 1 25 25 TRP HE3 H 1 7.378 0.022 . 1 . . . . 25 W HE3 . 17296 1 152 . 1 1 25 25 TRP HZ2 H 1 7.386 0.029 . 1 . . . . 25 W HZ2 . 17296 1 153 . 1 1 25 25 TRP HZ3 H 1 7.044 0.019 . 1 . . . . 25 W HZ3 . 17296 1 154 . 1 1 26 26 LEU H H 1 8.651 0.016 . 1 . . . . 26 L H . 17296 1 155 . 1 1 26 26 LEU HA H 1 3.457 0.002 . 1 . . . . 26 L HA . 17296 1 156 . 1 1 26 26 LEU HB2 H 1 1.677 0.002 . 2 . . . . 26 L HB2 . 17296 1 157 . 1 1 26 26 LEU HB3 H 1 1.573 0.003 . 2 . . . . 26 L HB3 . 17296 1 158 . 1 1 26 26 LEU HG H 1 1.477 0.002 . 1 . . . . 26 L HG . 17296 1 159 . 1 1 26 26 LEU HD11 H 1 0.834 0.002 . . . . . . 26 L QD1 . 17296 1 160 . 1 1 26 26 LEU HD12 H 1 0.834 0.002 . . . . . . 26 L QD1 . 17296 1 161 . 1 1 26 26 LEU HD13 H 1 0.834 0.002 . . . . . . 26 L QD1 . 17296 1 162 . 1 1 26 26 LEU HD21 H 1 0.810 0.003 . . . . . . 26 L QD2 . 17296 1 163 . 1 1 26 26 LEU HD22 H 1 0.810 0.003 . . . . . . 26 L QD2 . 17296 1 164 . 1 1 26 26 LEU HD23 H 1 0.810 0.003 . . . . . . 26 L QD2 . 17296 1 165 . 1 1 27 27 ILE H H 1 8.431 0.002 . 1 . . . . 27 I H . 17296 1 166 . 1 1 27 27 ILE HA H 1 3.627 0.001 . 1 . . . . 27 I HA . 17296 1 167 . 1 1 27 27 ILE HB H 1 1.968 0.002 . 1 . . . . 27 I HB . 17296 1 168 . 1 1 27 27 ILE HG12 H 1 1.810 0.002 . 2 . . . . 27 I HG12 . 17296 1 169 . 1 1 27 27 ILE HG13 H 1 1.160 0.001 . 2 . . . . 27 I HG13 . 17296 1 170 . 1 1 27 27 ILE HG21 H 1 0.861 0.004 . . . . . . 27 I QG2 . 17296 1 171 . 1 1 27 27 ILE HG22 H 1 0.861 0.004 . . . . . . 27 I QG2 . 17296 1 172 . 1 1 27 27 ILE HG23 H 1 0.861 0.004 . . . . . . 27 I QG2 . 17296 1 173 . 1 1 27 27 ILE HD11 H 1 0.915 0.001 . . . . . . 27 I QD1 . 17296 1 174 . 1 1 27 27 ILE HD12 H 1 0.915 0.001 . . . . . . 27 I QD1 . 17296 1 175 . 1 1 27 27 ILE HD13 H 1 0.915 0.001 . . . . . . 27 I QD1 . 17296 1 176 . 1 1 28 28 GLN H H 1 8.063 0.001 . 1 . . . . 28 Q H . 17296 1 177 . 1 1 28 28 GLN HA H 1 4.008 0.003 . 1 . . . . 28 Q HA . 17296 1 178 . 1 1 28 28 GLN HB2 H 1 2.143 0.004 . 2 . . . . 28 Q QB . 17296 1 179 . 1 1 28 28 GLN HB3 H 1 2.143 0.004 . 2 . . . . 28 Q QB . 17296 1 180 . 1 1 28 28 GLN HG2 H 1 2.500 0.001 . 2 . . . . 28 Q HG2 . 17296 1 181 . 1 1 28 28 GLN HG3 H 1 2.384 0.000 . 2 . . . . 28 Q HG3 . 17296 1 182 . 1 1 29 29 THR H H 1 7.956 0.001 . 1 . . . . 29 T H . 17296 1 183 . 1 1 29 29 THR HA H 1 3.931 0.001 . 1 . . . . 29 T HA . 17296 1 184 . 1 1 29 29 THR HB H 1 3.857 0.001 . 1 . . . . 29 T HB . 17296 1 185 . 1 1 30 30 LYS H H 1 7.873 0.002 . 1 . . . . 30 K H . 17296 1 186 . 1 1 30 30 LYS HA H 1 4.257 0.000 . 1 . . . . 30 K HA . 17296 1 187 . 1 1 30 30 LYS HB2 H 1 1.957 0.000 . 2 . . . . 30 K QB . 17296 1 188 . 1 1 30 30 LYS HB3 H 1 1.957 0.000 . 2 . . . . 30 K QB . 17296 1 189 . 1 1 30 30 LYS HG2 H 1 1.446 0.003 . 2 . . . . 30 K QG . 17296 1 190 . 1 1 30 30 LYS HG3 H 1 1.446 0.003 . 2 . . . . 30 K QG . 17296 1 191 . 1 1 30 30 LYS HD2 H 1 1.917 0.000 . 2 . . . . 30 K QD . 17296 1 192 . 1 1 30 30 LYS HD3 H 1 1.917 0.000 . 2 . . . . 30 K QD . 17296 1 193 . 1 1 30 30 LYS HE2 H 1 3.454 0.000 . 2 . . . . 30 K QE . 17296 1 194 . 1 1 30 30 LYS HE3 H 1 3.454 0.000 . 2 . . . . 30 K QE . 17296 1 195 . 1 1 31 31 ILE H H 1 7.889 0.003 . 1 . . . . 31 I H . 17296 1 196 . 1 1 31 31 ILE HA H 1 4.140 0.002 . 1 . . . . 31 I HA . 17296 1 197 . 1 1 31 31 ILE HB H 1 2.016 0.002 . 1 . . . . 31 I HB . 17296 1 198 . 1 1 31 31 ILE HG12 H 1 1.557 0.005 . 2 . . . . 31 I HG12 . 17296 1 199 . 1 1 31 31 ILE HG13 H 1 1.281 0.002 . 2 . . . . 31 I HG13 . 17296 1 200 . 1 1 31 31 ILE HG21 H 1 0.842 0.003 . . . . . . 31 I QG2 . 17296 1 201 . 1 1 31 31 ILE HG22 H 1 0.842 0.003 . . . . . . 31 I QG2 . 17296 1 202 . 1 1 31 31 ILE HG23 H 1 0.842 0.003 . . . . . . 31 I QG2 . 17296 1 203 . 1 1 31 31 ILE HD11 H 1 0.940 0.001 . . . . . . 31 I QD1 . 17296 1 204 . 1 1 31 31 ILE HD12 H 1 0.940 0.001 . . . . . . 31 I QD1 . 17296 1 205 . 1 1 31 31 ILE HD13 H 1 0.940 0.001 . . . . . . 31 I QD1 . 17296 1 206 . 1 1 32 32 THR H H 1 7.760 0.002 . 1 . . . . 32 T H . 17296 1 207 . 1 1 32 32 THR HA H 1 4.355 0.008 . 1 . . . . 32 T HA . 17296 1 208 . 1 1 32 32 THR HB H 1 4.317 0.003 . 1 . . . . 32 T HB . 17296 1 209 . 1 1 32 32 THR HG21 H 1 1.265 0.001 . . . . . . 32 T QG2 . 17296 1 210 . 1 1 32 32 THR HG22 H 1 1.265 0.001 . . . . . . 32 T QG2 . 17296 1 211 . 1 1 32 32 THR HG23 H 1 1.265 0.001 . . . . . . 32 T QG2 . 17296 1 212 . 1 1 33 33 ASP H H 1 7.967 0.005 . 1 . . . . 33 D H . 17296 1 213 . 1 1 33 33 ASP HA H 1 4.808 0.000 . 1 . . . . 33 D HA . 17296 1 214 . 1 1 33 33 ASP HB2 H 1 2.979 0.001 . 2 . . . . 33 D QB . 17296 1 215 . 1 1 33 33 ASP HB3 H 1 2.979 0.001 . 2 . . . . 33 D QB . 17296 1 stop_ save_