data_36103 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36103 _Entry.Title ; Pholiota squarrosa lectin trimer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-12 _Entry.Accession_date 2017-08-21 _Entry.Last_release_date 2017-08-21 _Entry.Original_release_date 2017-08-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 K. Yamasaki K. . . . 36103 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Fucose . 36103 Lectin . 36103 'SUGAR BINDING PROTEIN' . 36103 Trimer . 36103 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36103 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 270 36103 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 . . 2018-06-07 . original BMRB . 36103 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5XZK 'BMRB Entry Tracking System' 36103 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36103 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41598-018-25630-2 _Citation.PubMed_ID 29773815 _Citation.Full_citation . _Citation.Title ; The trimeric solution structure and fucose-binding mechanism of the core fucosylation-specific lectin PhoSL. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 8 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _Citation.Journal_CSD 0353 _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 7740 _Citation.Page_last 7740 _Citation.Year 2018 _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 Kazuhiko Yamasaki K. . . . 36103 1 2 Tomoko Yamasaki T. . . . 36103 1 3 Hiroaki Tateno H. . . . 36103 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36103 _Assembly.ID 1 _Assembly.Name 'lectin (PhoSL)' _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 . _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 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 36103 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 36103 1 3 'entity_1, 3' 1 $entity_1 C C yes . . . . . . 36103 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36103 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; APVPVTKLVCDGDTYKCTAY LDYGDGKWVAQWDTAVFHTT ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4440.958 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 ALA . 36103 1 2 2 PRO . 36103 1 3 3 VAL . 36103 1 4 4 PRO . 36103 1 5 5 VAL . 36103 1 6 6 THR . 36103 1 7 7 LYS . 36103 1 8 8 LEU . 36103 1 9 9 VAL . 36103 1 10 10 CYS . 36103 1 11 11 ASP . 36103 1 12 12 GLY . 36103 1 13 13 ASP . 36103 1 14 14 THR . 36103 1 15 15 TYR . 36103 1 16 16 LYS . 36103 1 17 17 CYS . 36103 1 18 18 THR . 36103 1 19 19 ALA . 36103 1 20 20 TYR . 36103 1 21 21 LEU . 36103 1 22 22 ASP . 36103 1 23 23 TYR . 36103 1 24 24 GLY . 36103 1 25 25 ASP . 36103 1 26 26 GLY . 36103 1 27 27 LYS . 36103 1 28 28 TRP . 36103 1 29 29 VAL . 36103 1 30 30 ALA . 36103 1 31 31 GLN . 36103 1 32 32 TRP . 36103 1 33 33 ASP . 36103 1 34 34 THR . 36103 1 35 35 ALA . 36103 1 36 36 VAL . 36103 1 37 37 PHE . 36103 1 38 38 HIS . 36103 1 39 39 THR . 36103 1 40 40 THR . 36103 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 . ALA 1 1 36103 1 . PRO 2 2 36103 1 . VAL 3 3 36103 1 . PRO 4 4 36103 1 . VAL 5 5 36103 1 . THR 6 6 36103 1 . LYS 7 7 36103 1 . LEU 8 8 36103 1 . VAL 9 9 36103 1 . CYS 10 10 36103 1 . ASP 11 11 36103 1 . GLY 12 12 36103 1 . ASP 13 13 36103 1 . THR 14 14 36103 1 . TYR 15 15 36103 1 . LYS 16 16 36103 1 . CYS 17 17 36103 1 . THR 18 18 36103 1 . ALA 19 19 36103 1 . TYR 20 20 36103 1 . LEU 21 21 36103 1 . ASP 22 22 36103 1 . TYR 23 23 36103 1 . GLY 24 24 36103 1 . ASP 25 25 36103 1 . GLY 26 26 36103 1 . LYS 27 27 36103 1 . TRP 28 28 36103 1 . VAL 29 29 36103 1 . ALA 30 30 36103 1 . GLN 31 31 36103 1 . TRP 32 32 36103 1 . ASP 33 33 36103 1 . THR 34 34 36103 1 . ALA 35 35 36103 1 . VAL 36 36 36103 1 . PHE 37 37 36103 1 . HIS 38 38 36103 1 . THR 39 39 36103 1 . THR 40 40 36103 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 36103 _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 $entity_1 . 75321 organism . 'Pholiota squarrosa' 'Pholiota squarrosa' . . Eukaryota Fungi Pholiota squarrosa . . . . . . . . . . . . . 36103 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 36103 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 36103 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36103 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM Pholiota squarrosa lectin (PhoSL), 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 'Pholiota squarrosa lectin (PhoSL)' 'natural abundance' . . 1 $entity_1 . protein 0.3 . . mM . . . . 36103 1 2 TRIS 'natural abundance' . . . . . buffer 20 . . mM . . . . 36103 1 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36103 1 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36103 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 36103 _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 7.5 . pH 36103 1 pressure 1 . atm 36103 1 temperature 308 . K 36103 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36103 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36103 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36103 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36103 _Software.ID 2 _Software.Type . _Software.Name Felix _Software.Version 2007 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 36103 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 36103 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 36103 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AvanceIII HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 36103 _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 'AvanceIII HD' . 900 . . . 36103 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 36103 _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' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36103 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36103 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36103 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36103 _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 0.000 internal direct 1.0 . . . . . 36103 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36103 _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 $chem_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 NOESY' 1 $sample_1 isotropic 36103 1 2 '2D TOCSY' 1 $sample_1 isotropic 36103 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 36103 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 ALA HA H 1 4.27 0.01 . 1 . . . . A 1 ALA HA . 36103 1 2 . 1 1 1 1 ALA HB1 H 1 1.48 0.01 . 1 . . . . A 1 ALA HB1 . 36103 1 3 . 1 1 1 1 ALA HB2 H 1 1.48 0.01 . 1 . . . . A 1 ALA HB2 . 36103 1 4 . 1 1 1 1 ALA HB3 H 1 1.48 0.01 . 1 . . . . A 1 ALA HB3 . 36103 1 5 . 1 1 2 2 PRO HA H 1 4.51 0.01 . 1 . . . . A 2 PRO HA . 36103 1 6 . 1 1 2 2 PRO HB2 H 1 1.73 0.01 . 2 . . . . A 2 PRO HB2 . 36103 1 7 . 1 1 2 2 PRO HB3 H 1 2.08 0.01 . 2 . . . . A 2 PRO HB3 . 36103 1 8 . 1 1 2 2 PRO HG2 H 1 2.03 0.01 . 2 . . . . A 2 PRO HG2 . 36103 1 9 . 1 1 2 2 PRO HG3 H 1 2.13 0.01 . 2 . . . . A 2 PRO HG3 . 36103 1 10 . 1 1 2 2 PRO HD2 H 1 3.62 0.01 . 2 . . . . A 2 PRO HD2 . 36103 1 11 . 1 1 3 3 VAL H H 1 9.00 0.01 . 1 . . . . A 3 VAL H . 36103 1 12 . 1 1 3 3 VAL HA H 1 4.93 0.01 . 1 . . . . A 3 VAL HA . 36103 1 13 . 1 1 3 3 VAL HB H 1 2.37 0.01 . 1 . . . . A 3 VAL HB . 36103 1 14 . 1 1 3 3 VAL HG11 H 1 0.91 0.01 . 1 . . . . A 3 VAL HG11 . 36103 1 15 . 1 1 3 3 VAL HG12 H 1 0.91 0.01 . 1 . . . . A 3 VAL HG12 . 36103 1 16 . 1 1 3 3 VAL HG13 H 1 0.91 0.01 . 1 . . . . A 3 VAL HG13 . 36103 1 17 . 1 1 3 3 VAL HG21 H 1 0.76 0.01 . 1 . . . . A 3 VAL HG21 . 36103 1 18 . 1 1 3 3 VAL HG22 H 1 0.76 0.01 . 1 . . . . A 3 VAL HG22 . 36103 1 19 . 1 1 3 3 VAL HG23 H 1 0.76 0.01 . 1 . . . . A 3 VAL HG23 . 36103 1 20 . 1 1 4 4 PRO HA H 1 4.69 0.01 . 1 . . . . A 4 PRO HA . 36103 1 21 . 1 1 4 4 PRO HB2 H 1 1.98 0.01 . 2 . . . . A 4 PRO HB2 . 36103 1 22 . 1 1 4 4 PRO HB3 H 1 2.56 0.01 . 2 . . . . A 4 PRO HB3 . 36103 1 23 . 1 1 4 4 PRO HG2 H 1 2.06 0.01 . 2 . . . . A 4 PRO HG2 . 36103 1 24 . 1 1 4 4 PRO HG3 H 1 2.33 0.01 . 2 . . . . A 4 PRO HG3 . 36103 1 25 . 1 1 4 4 PRO HD2 H 1 4.00 0.01 . 2 . . . . A 4 PRO HD2 . 36103 1 26 . 1 1 4 4 PRO HD3 H 1 4.06 0.01 . 2 . . . . A 4 PRO HD3 . 36103 1 27 . 1 1 5 5 VAL H H 1 7.66 0.01 . 1 . . . . A 5 VAL H . 36103 1 28 . 1 1 5 5 VAL HA H 1 4.69 0.01 . 1 . . . . A 5 VAL HA . 36103 1 29 . 1 1 5 5 VAL HB H 1 2.03 0.01 . 1 . . . . A 5 VAL HB . 36103 1 30 . 1 1 5 5 VAL HG11 H 1 1.07 0.01 . 1 . . . . A 5 VAL HG11 . 36103 1 31 . 1 1 5 5 VAL HG12 H 1 1.07 0.01 . 1 . . . . A 5 VAL HG12 . 36103 1 32 . 1 1 5 5 VAL HG13 H 1 1.07 0.01 . 1 . . . . A 5 VAL HG13 . 36103 1 33 . 1 1 5 5 VAL HG21 H 1 0.82 0.01 . 1 . . . . A 5 VAL HG21 . 36103 1 34 . 1 1 5 5 VAL HG22 H 1 0.82 0.01 . 1 . . . . A 5 VAL HG22 . 36103 1 35 . 1 1 5 5 VAL HG23 H 1 0.82 0.01 . 1 . . . . A 5 VAL HG23 . 36103 1 36 . 1 1 6 6 THR H H 1 9.25 0.01 . 1 . . . . A 6 THR H . 36103 1 37 . 1 1 6 6 THR HA H 1 4.40 0.01 . 1 . . . . A 6 THR HA . 36103 1 38 . 1 1 6 6 THR HB H 1 4.25 0.01 . 1 . . . . A 6 THR HB . 36103 1 39 . 1 1 6 6 THR HG21 H 1 1.23 0.01 . 1 . . . . A 6 THR HG21 . 36103 1 40 . 1 1 6 6 THR HG22 H 1 1.23 0.01 . 1 . . . . A 6 THR HG22 . 36103 1 41 . 1 1 6 6 THR HG23 H 1 1.23 0.01 . 1 . . . . A 6 THR HG23 . 36103 1 42 . 1 1 7 7 LYS H H 1 7.43 0.01 . 1 . . . . A 7 LYS H . 36103 1 43 . 1 1 7 7 LYS HA H 1 4.58 0.01 . 1 . . . . A 7 LYS HA . 36103 1 44 . 1 1 7 7 LYS HB2 H 1 1.96 0.01 . 1 . . . . A 7 LYS HB2 . 36103 1 45 . 1 1 7 7 LYS HB3 H 1 1.82 0.01 . 1 . . . . A 7 LYS HB3 . 36103 1 46 . 1 1 7 7 LYS HG2 H 1 1.27 0.01 . 2 . . . . A 7 LYS HG2 . 36103 1 47 . 1 1 7 7 LYS HG3 H 1 1.38 0.01 . 2 . . . . A 7 LYS HG3 . 36103 1 48 . 1 1 7 7 LYS HD2 H 1 1.43 0.01 . 2 . . . . A 7 LYS HD2 . 36103 1 49 . 1 1 7 7 LYS HD3 H 1 1.47 0.01 . 2 . . . . A 7 LYS HD3 . 36103 1 50 . 1 1 7 7 LYS HE2 H 1 2.54 0.01 . 2 . . . . A 7 LYS HE2 . 36103 1 51 . 1 1 7 7 LYS HE3 H 1 2.58 0.01 . 2 . . . . A 7 LYS HE3 . 36103 1 52 . 1 1 8 8 LEU H H 1 8.66 0.01 . 1 . . . . A 8 LEU H . 36103 1 53 . 1 1 8 8 LEU HA H 1 5.51 0.01 . 1 . . . . A 8 LEU HA . 36103 1 54 . 1 1 8 8 LEU HB2 H 1 1.46 0.01 . 1 . . . . A 8 LEU HB2 . 36103 1 55 . 1 1 8 8 LEU HB3 H 1 1.75 0.01 . 1 . . . . A 8 LEU HB3 . 36103 1 56 . 1 1 8 8 LEU HG H 1 1.57 0.01 . 1 . . . . A 8 LEU HG . 36103 1 57 . 1 1 8 8 LEU HD11 H 1 1.17 0.01 . 1 . . . . A 8 LEU HD11 . 36103 1 58 . 1 1 8 8 LEU HD12 H 1 1.17 0.01 . 1 . . . . A 8 LEU HD12 . 36103 1 59 . 1 1 8 8 LEU HD13 H 1 1.17 0.01 . 1 . . . . A 8 LEU HD13 . 36103 1 60 . 1 1 8 8 LEU HD21 H 1 1.07 0.01 . 1 . . . . A 8 LEU HD21 . 36103 1 61 . 1 1 8 8 LEU HD22 H 1 1.07 0.01 . 1 . . . . A 8 LEU HD22 . 36103 1 62 . 1 1 8 8 LEU HD23 H 1 1.07 0.01 . 1 . . . . A 8 LEU HD23 . 36103 1 63 . 1 1 9 9 VAL H H 1 8.84 0.01 . 1 . . . . A 9 VAL H . 36103 1 64 . 1 1 9 9 VAL HA H 1 5.12 0.01 . 1 . . . . A 9 VAL HA . 36103 1 65 . 1 1 9 9 VAL HB H 1 1.97 0.01 . 1 . . . . A 9 VAL HB . 36103 1 66 . 1 1 9 9 VAL HG11 H 1 0.86 0.01 . 1 . . . . A 9 VAL HG11 . 36103 1 67 . 1 1 9 9 VAL HG12 H 1 0.86 0.01 . 1 . . . . A 9 VAL HG12 . 36103 1 68 . 1 1 9 9 VAL HG13 H 1 0.86 0.01 . 1 . . . . A 9 VAL HG13 . 36103 1 69 . 1 1 9 9 VAL HG21 H 1 0.94 0.01 . 1 . . . . A 9 VAL HG21 . 36103 1 70 . 1 1 9 9 VAL HG22 H 1 0.94 0.01 . 1 . . . . A 9 VAL HG22 . 36103 1 71 . 1 1 9 9 VAL HG23 H 1 0.94 0.01 . 1 . . . . A 9 VAL HG23 . 36103 1 72 . 1 1 10 10 CYS H H 1 9.10 0.01 . 1 . . . . A 10 CYS H . 36103 1 73 . 1 1 10 10 CYS HA H 1 4.87 0.01 . 1 . . . . A 10 CYS HA . 36103 1 74 . 1 1 10 10 CYS HB2 H 1 2.36 0.01 . 1 . . . . A 10 CYS HB2 . 36103 1 75 . 1 1 10 10 CYS HB3 H 1 2.28 0.01 . 1 . . . . A 10 CYS HB3 . 36103 1 76 . 1 1 10 10 CYS HG H 1 1.21 0.01 . 1 . . . . A 10 CYS HG . 36103 1 77 . 1 1 11 11 ASP H H 1 8.19 0.01 . 1 . . . . A 11 ASP H . 36103 1 78 . 1 1 11 11 ASP HA H 1 4.87 0.01 . 1 . . . . A 11 ASP HA . 36103 1 79 . 1 1 11 11 ASP HB2 H 1 2.09 0.01 . 2 . . . . A 11 ASP HB2 . 36103 1 80 . 1 1 11 11 ASP HB3 H 1 3.22 0.01 . 2 . . . . A 11 ASP HB3 . 36103 1 81 . 1 1 12 12 GLY H H 1 8.67 0.01 . 1 . . . . A 12 GLY H . 36103 1 82 . 1 1 12 12 GLY HA2 H 1 3.45 0.01 . 2 . . . . A 12 GLY HA2 . 36103 1 83 . 1 1 12 12 GLY HA3 H 1 3.50 0.01 . 2 . . . . A 12 GLY HA3 . 36103 1 84 . 1 1 13 13 ASP H H 1 8.57 0.01 . 1 . . . . A 13 ASP H . 36103 1 85 . 1 1 13 13 ASP HA H 1 4.65 0.01 . 1 . . . . A 13 ASP HA . 36103 1 86 . 1 1 13 13 ASP HB2 H 1 2.63 0.01 . 1 . . . . A 13 ASP HB2 . 36103 1 87 . 1 1 13 13 ASP HB3 H 1 2.58 0.01 . 1 . . . . A 13 ASP HB3 . 36103 1 88 . 1 1 14 14 THR H H 1 7.33 0.01 . 1 . . . . A 14 THR H . 36103 1 89 . 1 1 14 14 THR HA H 1 4.16 0.01 . 1 . . . . A 14 THR HA . 36103 1 90 . 1 1 14 14 THR HB H 1 4.26 0.01 . 1 . . . . A 14 THR HB . 36103 1 91 . 1 1 14 14 THR HG21 H 1 1.03 0.01 . 1 . . . . A 14 THR HG21 . 36103 1 92 . 1 1 14 14 THR HG22 H 1 1.03 0.01 . 1 . . . . A 14 THR HG22 . 36103 1 93 . 1 1 14 14 THR HG23 H 1 1.03 0.01 . 1 . . . . A 14 THR HG23 . 36103 1 94 . 1 1 15 15 TYR H H 1 7.86 0.01 . 1 . . . . A 15 TYR H . 36103 1 95 . 1 1 15 15 TYR HA H 1 3.96 0.01 . 1 . . . . A 15 TYR HA . 36103 1 96 . 1 1 15 15 TYR HB2 H 1 3.40 0.01 . 2 . . . . A 15 TYR HB2 . 36103 1 97 . 1 1 15 15 TYR HB3 H 1 3.73 0.01 . 2 . . . . A 15 TYR HB3 . 36103 1 98 . 1 1 15 15 TYR HD1 H 1 7.07 0.01 . 3 . . . . A 15 TYR HD1 . 36103 1 99 . 1 1 15 15 TYR HD2 H 1 7.07 0.01 . 3 . . . . A 15 TYR HD2 . 36103 1 100 . 1 1 15 15 TYR HE1 H 1 6.97 0.01 . 3 . . . . A 15 TYR HE1 . 36103 1 101 . 1 1 15 15 TYR HE2 H 1 6.97 0.01 . 3 . . . . A 15 TYR HE2 . 36103 1 102 . 1 1 16 16 LYS H H 1 7.31 0.01 . 1 . . . . A 16 LYS H . 36103 1 103 . 1 1 16 16 LYS HA H 1 4.91 0.01 . 1 . . . . A 16 LYS HA . 36103 1 104 . 1 1 16 16 LYS HB2 H 1 1.25 0.01 . 2 . . . . A 16 LYS HB2 . 36103 1 105 . 1 1 16 16 LYS HB3 H 1 1.48 0.01 . 2 . . . . A 16 LYS HB3 . 36103 1 106 . 1 1 16 16 LYS HG2 H 1 1.37 0.01 . 2 . . . . A 16 LYS HG2 . 36103 1 107 . 1 1 16 16 LYS HD2 H 1 1.25 0.01 . 2 . . . . A 16 LYS HD2 . 36103 1 108 . 1 1 16 16 LYS HD3 H 1 1.53 0.01 . 2 . . . . A 16 LYS HD3 . 36103 1 109 . 1 1 16 16 LYS HE2 H 1 2.89 0.01 . 2 . . . . A 16 LYS HE2 . 36103 1 110 . 1 1 16 16 LYS HE3 H 1 2.90 0.01 . 2 . . . . A 16 LYS HE3 . 36103 1 111 . 1 1 17 17 CYS H H 1 8.50 0.01 . 1 . . . . A 17 CYS H . 36103 1 112 . 1 1 17 17 CYS HA H 1 4.69 0.01 . 1 . . . . A 17 CYS HA . 36103 1 113 . 1 1 17 17 CYS HB2 H 1 0.82 0.01 . 2 . . . . A 17 CYS HB2 . 36103 1 114 . 1 1 17 17 CYS HB3 H 1 1.03 0.01 . 2 . . . . A 17 CYS HB3 . 36103 1 115 . 1 1 17 17 CYS HG H 1 1.12 0.01 . 1 . . . . A 17 CYS HG . 36103 1 116 . 1 1 18 18 THR H H 1 8.36 0.01 . 1 . . . . A 18 THR H . 36103 1 117 . 1 1 18 18 THR HA H 1 4.56 0.01 . 1 . . . . A 18 THR HA . 36103 1 118 . 1 1 18 18 THR HB H 1 3.59 0.01 . 1 . . . . A 18 THR HB . 36103 1 119 . 1 1 18 18 THR HG21 H 1 0.58 0.01 . 1 . . . . A 18 THR HG21 . 36103 1 120 . 1 1 18 18 THR HG22 H 1 0.58 0.01 . 1 . . . . A 18 THR HG22 . 36103 1 121 . 1 1 18 18 THR HG23 H 1 0.58 0.01 . 1 . . . . A 18 THR HG23 . 36103 1 122 . 1 1 19 19 ALA H H 1 9.61 0.01 . 1 . . . . A 19 ALA H . 36103 1 123 . 1 1 19 19 ALA HA H 1 5.29 0.01 . 1 . . . . A 19 ALA HA . 36103 1 124 . 1 1 19 19 ALA HB1 H 1 1.58 0.01 . 1 . . . . A 19 ALA HB1 . 36103 1 125 . 1 1 19 19 ALA HB2 H 1 1.58 0.01 . 1 . . . . A 19 ALA HB2 . 36103 1 126 . 1 1 19 19 ALA HB3 H 1 1.58 0.01 . 1 . . . . A 19 ALA HB3 . 36103 1 127 . 1 1 20 20 TYR H H 1 8.81 0.01 . 1 . . . . A 20 TYR H . 36103 1 128 . 1 1 20 20 TYR HA H 1 4.56 0.01 . 1 . . . . A 20 TYR HA . 36103 1 129 . 1 1 20 20 TYR HB2 H 1 2.92 0.01 . 1 . . . . A 20 TYR HB2 . 36103 1 130 . 1 1 20 20 TYR HB3 H 1 3.18 0.01 . 1 . . . . A 20 TYR HB3 . 36103 1 131 . 1 1 20 20 TYR HD1 H 1 7.20 0.01 . 3 . . . . A 20 TYR HD1 . 36103 1 132 . 1 1 20 20 TYR HD2 H 1 7.20 0.01 . 3 . . . . A 20 TYR HD2 . 36103 1 133 . 1 1 20 20 TYR HE1 H 1 6.62 0.01 . 3 . . . . A 20 TYR HE1 . 36103 1 134 . 1 1 20 20 TYR HE2 H 1 6.62 0.01 . 3 . . . . A 20 TYR HE2 . 36103 1 135 . 1 1 21 21 LEU H H 1 8.04 0.01 . 1 . . . . A 21 LEU H . 36103 1 136 . 1 1 21 21 LEU HA H 1 4.98 0.01 . 1 . . . . A 21 LEU HA . 36103 1 137 . 1 1 21 21 LEU HB2 H 1 1.91 0.01 . 1 . . . . A 21 LEU HB2 . 36103 1 138 . 1 1 21 21 LEU HB3 H 1 1.24 0.01 . 1 . . . . A 21 LEU HB3 . 36103 1 139 . 1 1 21 21 LEU HG H 1 1.75 0.01 . 1 . . . . A 21 LEU HG . 36103 1 140 . 1 1 21 21 LEU HD11 H 1 0.68 0.01 . 1 . . . . A 21 LEU HD11 . 36103 1 141 . 1 1 21 21 LEU HD12 H 1 0.68 0.01 . 1 . . . . A 21 LEU HD12 . 36103 1 142 . 1 1 21 21 LEU HD13 H 1 0.68 0.01 . 1 . . . . A 21 LEU HD13 . 36103 1 143 . 1 1 21 21 LEU HD21 H 1 0.67 0.01 . 1 . . . . A 21 LEU HD21 . 36103 1 144 . 1 1 21 21 LEU HD22 H 1 0.67 0.01 . 1 . . . . A 21 LEU HD22 . 36103 1 145 . 1 1 21 21 LEU HD23 H 1 0.67 0.01 . 1 . . . . A 21 LEU HD23 . 36103 1 146 . 1 1 22 22 ASP H H 1 8.75 0.01 . 1 . . . . A 22 ASP H . 36103 1 147 . 1 1 22 22 ASP HA H 1 4.96 0.01 . 1 . . . . A 22 ASP HA . 36103 1 148 . 1 1 22 22 ASP HB2 H 1 2.37 0.01 . 1 . . . . A 22 ASP HB2 . 36103 1 149 . 1 1 22 22 ASP HB3 H 1 2.97 0.01 . 1 . . . . A 22 ASP HB3 . 36103 1 150 . 1 1 23 23 TYR H H 1 7.39 0.01 . 1 . . . . A 23 TYR H . 36103 1 151 . 1 1 23 23 TYR HA H 1 4.58 0.01 . 1 . . . . A 23 TYR HA . 36103 1 152 . 1 1 23 23 TYR HB2 H 1 3.28 0.01 . 1 . . . . A 23 TYR HB2 . 36103 1 153 . 1 1 23 23 TYR HB3 H 1 2.24 0.01 . 1 . . . . A 23 TYR HB3 . 36103 1 154 . 1 1 23 23 TYR HD1 H 1 6.49 0.01 . 3 . . . . A 23 TYR HD1 . 36103 1 155 . 1 1 23 23 TYR HD2 H 1 6.49 0.01 . 3 . . . . A 23 TYR HD2 . 36103 1 156 . 1 1 23 23 TYR HE1 H 1 6.10 0.01 . 3 . . . . A 23 TYR HE1 . 36103 1 157 . 1 1 23 23 TYR HE2 H 1 6.10 0.01 . 3 . . . . A 23 TYR HE2 . 36103 1 158 . 1 1 24 24 GLY HA2 H 1 3.42 0.01 . 2 . . . . A 24 GLY HA2 . 36103 1 159 . 1 1 24 24 GLY HA3 H 1 3.49 0.01 . 2 . . . . A 24 GLY HA3 . 36103 1 160 . 1 1 25 25 ASP H H 1 8.49 0.01 . 1 . . . . A 25 ASP H . 36103 1 161 . 1 1 25 25 ASP HA H 1 4.55 0.01 . 1 . . . . A 25 ASP HA . 36103 1 162 . 1 1 25 25 ASP HB2 H 1 2.81 0.01 . 2 . . . . A 25 ASP HB2 . 36103 1 163 . 1 1 25 25 ASP HB3 H 1 3.27 0.01 . 2 . . . . A 25 ASP HB3 . 36103 1 164 . 1 1 26 26 GLY H H 1 8.52 0.01 . 1 . . . . A 26 GLY H . 36103 1 165 . 1 1 26 26 GLY HA2 H 1 4.32 0.01 . 2 . . . . A 26 GLY HA2 . 36103 1 166 . 1 1 26 26 GLY HA3 H 1 4.41 0.01 . 2 . . . . A 26 GLY HA3 . 36103 1 167 . 1 1 27 27 LYS H H 1 8.23 0.01 . 1 . . . . A 27 LYS H . 36103 1 168 . 1 1 27 27 LYS HA H 1 4.55 0.01 . 1 . . . . A 27 LYS HA . 36103 1 169 . 1 1 27 27 LYS HB2 H 1 1.38 0.01 . 1 . . . . A 27 LYS HB2 . 36103 1 170 . 1 1 27 27 LYS HB3 H 1 1.91 0.01 . 1 . . . . A 27 LYS HB3 . 36103 1 171 . 1 1 27 27 LYS HG2 H 1 1.12 0.01 . 2 . . . . A 27 LYS HG2 . 36103 1 172 . 1 1 27 27 LYS HG3 H 1 1.23 0.01 . 2 . . . . A 27 LYS HG3 . 36103 1 173 . 1 1 27 27 LYS HD2 H 1 1.47 0.01 . 2 . . . . A 27 LYS HD2 . 36103 1 174 . 1 1 27 27 LYS HD3 H 1 1.53 0.01 . 2 . . . . A 27 LYS HD3 . 36103 1 175 . 1 1 27 27 LYS HE2 H 1 2.91 0.01 . 2 . . . . A 27 LYS HE2 . 36103 1 176 . 1 1 27 27 LYS HE3 H 1 2.92 0.01 . 2 . . . . A 27 LYS HE3 . 36103 1 177 . 1 1 28 28 TRP H H 1 9.71 0.01 . 1 . . . . A 28 TRP H . 36103 1 178 . 1 1 28 28 TRP HA H 1 5.08 0.01 . 1 . . . . A 28 TRP HA . 36103 1 179 . 1 1 28 28 TRP HB2 H 1 3.73 0.01 . 1 . . . . A 28 TRP HB2 . 36103 1 180 . 1 1 28 28 TRP HB3 H 1 3.02 0.01 . 1 . . . . A 28 TRP HB3 . 36103 1 181 . 1 1 28 28 TRP HD1 H 1 7.46 0.01 . 1 . . . . A 28 TRP HD1 . 36103 1 182 . 1 1 28 28 TRP HE1 H 1 10.68 0.01 . 1 . . . . A 28 TRP HE1 . 36103 1 183 . 1 1 28 28 TRP HE3 H 1 7.32 0.01 . 1 . . . . A 28 TRP HE3 . 36103 1 184 . 1 1 28 28 TRP HZ2 H 1 7.45 0.01 . 1 . . . . A 28 TRP HZ2 . 36103 1 185 . 1 1 28 28 TRP HZ3 H 1 7.18 0.01 . 1 . . . . A 28 TRP HZ3 . 36103 1 186 . 1 1 28 28 TRP HH2 H 1 7.33 0.01 . 1 . . . . A 28 TRP HH2 . 36103 1 187 . 1 1 29 29 VAL H H 1 8.85 0.01 . 1 . . . . A 29 VAL H . 36103 1 188 . 1 1 29 29 VAL HA H 1 5.24 0.01 . 1 . . . . A 29 VAL HA . 36103 1 189 . 1 1 29 29 VAL HB H 1 1.56 0.01 . 1 . . . . A 29 VAL HB . 36103 1 190 . 1 1 29 29 VAL HG11 H 1 0.23 0.01 . 1 . . . . A 29 VAL HG11 . 36103 1 191 . 1 1 29 29 VAL HG12 H 1 0.23 0.01 . 1 . . . . A 29 VAL HG12 . 36103 1 192 . 1 1 29 29 VAL HG13 H 1 0.23 0.01 . 1 . . . . A 29 VAL HG13 . 36103 1 193 . 1 1 29 29 VAL HG21 H 1 -0.06 0.01 . 1 . . . . A 29 VAL HG21 . 36103 1 194 . 1 1 29 29 VAL HG22 H 1 -0.06 0.01 . 1 . . . . A 29 VAL HG22 . 36103 1 195 . 1 1 29 29 VAL HG23 H 1 -0.06 0.01 . 1 . . . . A 29 VAL HG23 . 36103 1 196 . 1 1 30 30 ALA H H 1 8.85 0.01 . 1 . . . . A 30 ALA H . 36103 1 197 . 1 1 30 30 ALA HA H 1 5.65 0.01 . 1 . . . . A 30 ALA HA . 36103 1 198 . 1 1 30 30 ALA HB1 H 1 1.59 0.01 . 1 . . . . A 30 ALA HB1 . 36103 1 199 . 1 1 30 30 ALA HB2 H 1 1.59 0.01 . 1 . . . . A 30 ALA HB2 . 36103 1 200 . 1 1 30 30 ALA HB3 H 1 1.59 0.01 . 1 . . . . A 30 ALA HB3 . 36103 1 201 . 1 1 31 31 GLN H H 1 8.98 0.01 . 1 . . . . A 31 GLN H . 36103 1 202 . 1 1 31 31 GLN HA H 1 5.64 0.01 . 1 . . . . A 31 GLN HA . 36103 1 203 . 1 1 31 31 GLN HB2 H 1 1.88 0.01 . 2 . . . . A 31 GLN HB2 . 36103 1 204 . 1 1 31 31 GLN HB3 H 1 1.94 0.01 . 2 . . . . A 31 GLN HB3 . 36103 1 205 . 1 1 31 31 GLN HG2 H 1 2.27 0.01 . 2 . . . . A 31 GLN HG2 . 36103 1 206 . 1 1 31 31 GLN HG3 H 1 2.27 0.01 . 2 . . . . A 31 GLN HG3 . 36103 1 207 . 1 1 31 31 GLN HE21 H 1 6.74 0.01 . 2 . . . . A 31 GLN HE21 . 36103 1 208 . 1 1 31 31 GLN HE22 H 1 7.41 0.01 . 2 . . . . A 31 GLN HE22 . 36103 1 209 . 1 1 32 32 TRP H H 1 7.97 0.01 . 1 . . . . A 32 TRP H . 36103 1 210 . 1 1 32 32 TRP HA H 1 5.17 0.01 . 1 . . . . A 32 TRP HA . 36103 1 211 . 1 1 32 32 TRP HB2 H 1 3.34 0.01 . 1 . . . . A 32 TRP HB2 . 36103 1 212 . 1 1 32 32 TRP HB3 H 1 3.75 0.01 . 1 . . . . A 32 TRP HB3 . 36103 1 213 . 1 1 32 32 TRP HD1 H 1 6.31 0.01 . 1 . . . . A 32 TRP HD1 . 36103 1 214 . 1 1 32 32 TRP HE1 H 1 4.69 0.01 . 1 . . . . A 32 TRP HE1 . 36103 1 215 . 1 1 32 32 TRP HE3 H 1 7.42 0.01 . 1 . . . . A 32 TRP HE3 . 36103 1 216 . 1 1 32 32 TRP HZ2 H 1 6.76 0.01 . 1 . . . . A 32 TRP HZ2 . 36103 1 217 . 1 1 32 32 TRP HZ3 H 1 6.83 0.01 . 1 . . . . A 32 TRP HZ3 . 36103 1 218 . 1 1 32 32 TRP HH2 H 1 6.97 0.01 . 1 . . . . A 32 TRP HH2 . 36103 1 219 . 1 1 33 33 ASP H H 1 8.66 0.01 . 1 . . . . A 33 ASP H . 36103 1 220 . 1 1 33 33 ASP HA H 1 5.03 0.01 . 1 . . . . A 33 ASP HA . 36103 1 221 . 1 1 33 33 ASP HB2 H 1 2.70 0.01 . 1 . . . . A 33 ASP HB2 . 36103 1 222 . 1 1 33 33 ASP HB3 H 1 2.91 0.01 . 1 . . . . A 33 ASP HB3 . 36103 1 223 . 1 1 34 34 THR H H 1 8.01 0.01 . 1 . . . . A 34 THR H . 36103 1 224 . 1 1 34 34 THR HA H 1 5.13 0.01 . 1 . . . . A 34 THR HA . 36103 1 225 . 1 1 34 34 THR HB H 1 4.12 0.01 . 1 . . . . A 34 THR HB . 36103 1 226 . 1 1 34 34 THR HG1 H 1 3.79 0.01 . 1 . . . . A 34 THR HG1 . 36103 1 227 . 1 1 34 34 THR HG21 H 1 0.92 0.01 . 1 . . . . A 34 THR HG21 . 36103 1 228 . 1 1 34 34 THR HG22 H 1 0.92 0.01 . 1 . . . . A 34 THR HG22 . 36103 1 229 . 1 1 34 34 THR HG23 H 1 0.92 0.01 . 1 . . . . A 34 THR HG23 . 36103 1 230 . 1 1 35 35 ALA H H 1 8.66 0.01 . 1 . . . . A 35 ALA H . 36103 1 231 . 1 1 35 35 ALA HA H 1 4.86 0.01 . 1 . . . . A 35 ALA HA . 36103 1 232 . 1 1 35 35 ALA HB1 H 1 1.59 0.01 . 1 . . . . A 35 ALA HB1 . 36103 1 233 . 1 1 35 35 ALA HB2 H 1 1.59 0.01 . 1 . . . . A 35 ALA HB2 . 36103 1 234 . 1 1 35 35 ALA HB3 H 1 1.59 0.01 . 1 . . . . A 35 ALA HB3 . 36103 1 235 . 1 1 36 36 VAL H H 1 7.57 0.01 . 1 . . . . A 36 VAL H . 36103 1 236 . 1 1 36 36 VAL HA H 1 5.34 0.01 . 1 . . . . A 36 VAL HA . 36103 1 237 . 1 1 36 36 VAL HB H 1 1.54 0.01 . 1 . . . . A 36 VAL HB . 36103 1 238 . 1 1 36 36 VAL HG11 H 1 0.92 0.01 . 1 . . . . A 36 VAL HG11 . 36103 1 239 . 1 1 36 36 VAL HG12 H 1 0.92 0.01 . 1 . . . . A 36 VAL HG12 . 36103 1 240 . 1 1 36 36 VAL HG13 H 1 0.92 0.01 . 1 . . . . A 36 VAL HG13 . 36103 1 241 . 1 1 36 36 VAL HG21 H 1 0.76 0.01 . 1 . . . . A 36 VAL HG21 . 36103 1 242 . 1 1 36 36 VAL HG22 H 1 0.76 0.01 . 1 . . . . A 36 VAL HG22 . 36103 1 243 . 1 1 36 36 VAL HG23 H 1 0.76 0.01 . 1 . . . . A 36 VAL HG23 . 36103 1 244 . 1 1 37 37 PHE H H 1 8.99 0.01 . 1 . . . . A 37 PHE H . 36103 1 245 . 1 1 37 37 PHE HA H 1 5.08 0.01 . 1 . . . . A 37 PHE HA . 36103 1 246 . 1 1 37 37 PHE HB2 H 1 2.99 0.01 . 1 . . . . A 37 PHE HB2 . 36103 1 247 . 1 1 37 37 PHE HB3 H 1 3.29 0.01 . 1 . . . . A 37 PHE HB3 . 36103 1 248 . 1 1 37 37 PHE HD1 H 1 6.85 0.01 . 3 . . . . A 37 PHE HD1 . 36103 1 249 . 1 1 37 37 PHE HD2 H 1 6.85 0.01 . 3 . . . . A 37 PHE HD2 . 36103 1 250 . 1 1 37 37 PHE HE1 H 1 7.05 0.01 . 3 . . . . A 37 PHE HE1 . 36103 1 251 . 1 1 37 37 PHE HE2 H 1 7.05 0.01 . 3 . . . . A 37 PHE HE2 . 36103 1 252 . 1 1 37 37 PHE HZ H 1 6.98 0.01 . 1 . . . . A 37 PHE HZ . 36103 1 253 . 1 1 38 38 HIS H H 1 8.53 0.01 . 1 . . . . A 38 HIS H . 36103 1 254 . 1 1 38 38 HIS HA H 1 4.12 0.01 . 1 . . . . A 38 HIS HA . 36103 1 255 . 1 1 38 38 HIS HB2 H 1 0.78 0.01 . 1 . . . . A 38 HIS HB2 . 36103 1 256 . 1 1 38 38 HIS HB3 H 1 2.47 0.01 . 1 . . . . A 38 HIS HB3 . 36103 1 257 . 1 1 38 38 HIS HD2 H 1 5.65 0.01 . 1 . . . . A 38 HIS HD2 . 36103 1 258 . 1 1 38 38 HIS HE1 H 1 8.34 0.01 . 1 . . . . A 38 HIS HE1 . 36103 1 259 . 1 1 39 39 THR H H 1 8.07 0.01 . 1 . . . . A 39 THR H . 36103 1 260 . 1 1 39 39 THR HA H 1 4.46 0.01 . 1 . . . . A 39 THR HA . 36103 1 261 . 1 1 39 39 THR HB H 1 4.27 0.01 . 1 . . . . A 39 THR HB . 36103 1 262 . 1 1 39 39 THR HG21 H 1 1.14 0.01 . 1 . . . . A 39 THR HG21 . 36103 1 263 . 1 1 39 39 THR HG22 H 1 1.14 0.01 . 1 . . . . A 39 THR HG22 . 36103 1 264 . 1 1 39 39 THR HG23 H 1 1.14 0.01 . 1 . . . . A 39 THR HG23 . 36103 1 265 . 1 1 40 40 THR H H 1 7.49 0.01 . 1 . . . . A 40 THR H . 36103 1 266 . 1 1 40 40 THR HA H 1 4.04 0.01 . 1 . . . . A 40 THR HA . 36103 1 267 . 1 1 40 40 THR HB H 1 4.15 0.01 . 1 . . . . A 40 THR HB . 36103 1 268 . 1 1 40 40 THR HG21 H 1 1.13 0.01 . 1 . . . . A 40 THR HG21 . 36103 1 269 . 1 1 40 40 THR HG22 H 1 1.13 0.01 . 1 . . . . A 40 THR HG22 . 36103 1 270 . 1 1 40 40 THR HG23 H 1 1.13 0.01 . 1 . . . . A 40 THR HG23 . 36103 1 stop_ save_