data_18538 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18538 _Entry.Title ; 1H and 13C NMR of GPVI mimetic ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-06-20 _Entry.Accession_date 2012-06-20 _Entry.Last_release_date 2012-12-21 _Entry.Original_release_date 2012-12-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Nimalta Gnanagurunathan . . . 18538 2 Erwann Guenin . . . 18538 3 Catherine 'Herve du Penhoat' . . . 18538 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'UMR 7244 CSPBAT' . 18538 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18538 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 57 18538 '1H chemical shifts' 131 18538 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 . . 2012-12-21 2012-06-20 original author . 18538 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18537 'Collagelin 1H and 13C NMR data' 18538 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18538 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title '1H and 13C NMR of GPVI mimetic' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Nimalta Gnanagurunathan . . . 18538 1 2 Erwann Guenin . . . 18538 1 3 Catherine 'Herve du Penhoat' . . . 18538 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'GPVI peptide mimetic' 18538 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18538 _Assembly.ID 1 _Assembly.Name 'GPVI peptide mimetic' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'GPVI peptide mimetic' 1 $GPVI_peptide_mimetic A . yes native no no . . . 18538 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GPVI_peptide_mimetic _Entity.Sf_category entity _Entity.Sf_framecode GPVI_peptide_mimetic _Entity.Entry_ID 18538 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GPVI_peptide_mimetic _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 ; SGSGCGPRFMHGLQLWADEG PCX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'X is a cysteine residue with the carboxyl hydroxyl group replaced by the NH2 moiety' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2302.8 _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 . SER . 18538 1 2 . GLY . 18538 1 3 . SER . 18538 1 4 . GLY . 18538 1 5 . CYS . 18538 1 6 . GLY . 18538 1 7 . PRO . 18538 1 8 . ARG . 18538 1 9 . PHE . 18538 1 10 . MET . 18538 1 11 . HIS . 18538 1 12 . GLY . 18538 1 13 . LEU . 18538 1 14 . GLN . 18538 1 15 . LEU . 18538 1 16 . TRP . 18538 1 17 . ALA . 18538 1 18 . ASP . 18538 1 19 . GLU . 18538 1 20 . GLY . 18538 1 21 . PRO . 18538 1 22 . CYS . 18538 1 23 . NH2 . 18538 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 . SER 1 1 18538 1 . GLY 2 2 18538 1 . SER 3 3 18538 1 . GLY 4 4 18538 1 . CYS 5 5 18538 1 . GLY 6 6 18538 1 . PRO 7 7 18538 1 . ARG 8 8 18538 1 . PHE 9 9 18538 1 . MET 10 10 18538 1 . HIS 11 11 18538 1 . GLY 12 12 18538 1 . LEU 13 13 18538 1 . GLN 14 14 18538 1 . LEU 15 15 18538 1 . TRP 16 16 18538 1 . ALA 17 17 18538 1 . ASP 18 18 18538 1 . GLU 19 19 18538 1 . GLY 20 20 18538 1 . PRO 21 21 18538 1 . CYS 22 22 18538 1 . NH2 23 23 18538 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 18538 _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 $GPVI_peptide_mimetic . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18538 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 18538 _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 $GPVI_peptide_mimetic . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18538 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 18538 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 18538 NH2 N SMILES ACDLabs 10.04 18538 NH2 [NH2] SMILES CACTVS 3.341 18538 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 18538 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 18538 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18538 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 18538 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 18538 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18538 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 18538 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 18538 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 18538 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 18538 NH2 2 . SING N HN2 no N 2 . 18538 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18538 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'GPVI peptide mimetic' 'natural abundance' . . 1 $GPVI_peptide_mimetic . . 3 . . mM . . . . 18538 1 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18538 1 3 D2O '[U-100% 2H]' . . . . . . 7 . . % . . . . 18538 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18538 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18538 1 6 'sodium azide' 'natural abundance' . . . . . . 5 . . uM . . . . 18538 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 18538 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 70 . mM 18538 1 pH 5.4 0.1 pH 18538 1 pressure 1 . atm 18538 1 temperature 273 . K 18538 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 18538 _Software.ID 1 _Software.Name DYANA _Software.Version 'version 1.5' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 18538 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18538 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18538 1 Guntert . . 18538 1 'Guntert, Braun and Wuthrich' . . 18538 1 'Koradi, Billeter and Wuthrich' . . 18538 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18538 1 'chemical shift assignment' 18538 1 'peak picking' 18538 1 processing 18538 1 refinement 18538 1 'structure solution' 18538 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 18538 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _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 18538 _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 Varian UnityPlus . 500 . . . 18538 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 18538 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18538 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18538 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18538 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18538 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 18538 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18538 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18538 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 18538 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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-13C HSQC' . . . 18538 1 2 '2D DQF-COSY' . . . 18538 1 3 '2D 1H-1H TOCSY' . . . 18538 1 4 '2D 1H-1H NOESY' . . . 18538 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 SER HA H 1 4.198 0.005 . 1 . . . . 1 SER HA . 18538 1 2 . 1 1 1 1 SER HB2 H 1 3.999 0.005 . 1 . . . . 1 SER HB2 . 18538 1 3 . 1 1 1 1 SER HB3 H 1 3.999 0.005 . 1 . . . . 1 SER HB3 . 18538 1 4 . 1 1 1 1 SER CA C 13 58.0 0.1 . 1 . . . . 1 SER CA . 18538 1 5 . 1 1 1 1 SER CB C 13 63.5 0.1 . 1 . . . . 1 SER CB . 18538 1 6 . 1 1 2 2 GLY H H 1 8.715 0.005 . 1 . . . . 2 GLY H . 18538 1 7 . 1 1 2 2 GLY HA2 H 1 4.063 0.005 . 1 . . . . 2 GLY HA2 . 18538 1 8 . 1 1 2 2 GLY HA3 H 1 4.063 0.005 . 1 . . . . 2 GLY HA3 . 18538 1 9 . 1 1 2 2 GLY CA C 13 45.7 0.1 . 1 . . . . 2 GLY CA . 18538 1 10 . 1 1 3 3 SER H H 1 8.412 0.005 . 1 . . . . 3 SER H . 18538 1 11 . 1 1 3 3 SER HA H 1 4.455 0.005 . 1 . . . . 3 SER HA . 18538 1 12 . 1 1 3 3 SER HB2 H 1 3.851 0.005 . 1 . . . . 3 SER HB2 . 18538 1 13 . 1 1 3 3 SER HB3 H 1 3.851 0.005 . 1 . . . . 3 SER HB3 . 18538 1 14 . 1 1 3 3 SER CA C 13 58.9 0.1 . 1 . . . . 3 SER CA . 18538 1 15 . 1 1 3 3 SER CB C 13 64.5 0.1 . 1 . . . . 3 SER CB . 18538 1 16 . 1 1 4 4 GLY H H 1 8.422 0.005 . 1 . . . . 4 GLY H . 18538 1 17 . 1 1 4 4 GLY HA2 H 1 3.917 0.005 . 1 . . . . 4 GLY HA2 . 18538 1 18 . 1 1 4 4 GLY HA3 H 1 3.917 0.005 . 1 . . . . 4 GLY HA3 . 18538 1 19 . 1 1 4 4 GLY CA C 13 45.8 0.1 . 1 . . . . 4 GLY CA . 18538 1 20 . 1 1 5 5 CYS H H 1 8.282 0.005 . 1 . . . . 5 CYS H . 18538 1 21 . 1 1 5 5 CYS HA H 1 4.712 0.005 . 1 . . . . 5 CYS HA . 18538 1 22 . 1 1 5 5 CYS HB2 H 1 2.900 0.005 . 2 . . . . 5 CYS HB2 . 18538 1 23 . 1 1 5 5 CYS HB3 H 1 3.144 0.005 . 2 . . . . 5 CYS HB3 . 18538 1 24 . 1 1 5 5 CYS CA C 13 57.8 0.1 . 1 . . . . 5 CYS CA . 18538 1 25 . 1 1 5 5 CYS CB C 13 42.0 0.1 . 1 . . . . 5 CYS CB . 18538 1 26 . 1 1 6 6 GLY H H 1 8.381 0.005 . 1 . . . . 6 GLY H . 18538 1 27 . 1 1 6 6 GLY HA2 H 1 4.092 0.005 . 1 . . . . 6 GLY HA2 . 18538 1 28 . 1 1 6 6 GLY HA3 H 1 4.092 0.005 . 1 . . . . 6 GLY HA3 . 18538 1 29 . 1 1 6 6 GLY CA C 13 45.3 0.1 . 1 . . . . 6 GLY CA . 18538 1 30 . 1 1 7 7 PRO HA H 1 4.333 0.005 . 1 . . . . 7 PRO HA . 18538 1 31 . 1 1 7 7 PRO HB2 H 1 1.757 0.005 . 2 . . . . 7 PRO HB2 . 18538 1 32 . 1 1 7 7 PRO HB3 H 1 2.137 0.005 . 2 . . . . 7 PRO HB3 . 18538 1 33 . 1 1 7 7 PRO HG2 H 1 1.964 0.005 . 1 . . . . 7 PRO HG2 . 18538 1 34 . 1 1 7 7 PRO HG3 H 1 1.964 0.005 . 1 . . . . 7 PRO HG3 . 18538 1 35 . 1 1 7 7 PRO HD2 H 1 3.589 0.005 . 1 . . . . 7 PRO HD2 . 18538 1 36 . 1 1 7 7 PRO HD3 H 1 3.589 0.005 . 1 . . . . 7 PRO HD3 . 18538 1 37 . 1 1 7 7 PRO CA C 13 63.9 0.1 . 1 . . . . 7 PRO CA . 18538 1 38 . 1 1 7 7 PRO CB C 13 32.6 0.1 . 1 . . . . 7 PRO CB . 18538 1 39 . 1 1 7 7 PRO CG C 13 27.7 0.1 . 1 . . . . 7 PRO CG . 18538 1 40 . 1 1 7 7 PRO CD C 13 50.3 0.1 . 1 . . . . 7 PRO CD . 18538 1 41 . 1 1 8 8 ARG H H 1 8.304 0.005 . 1 . . . . 8 ARG H . 18538 1 42 . 1 1 8 8 ARG HA H 1 4.105 0.005 . 1 . . . . 8 ARG HA . 18538 1 43 . 1 1 8 8 ARG HB2 H 1 1.564 0.005 . 1 . . . . 8 ARG HB2 . 18538 1 44 . 1 1 8 8 ARG HB3 H 1 1.564 0.005 . 1 . . . . 8 ARG HB3 . 18538 1 45 . 1 1 8 8 ARG HG2 H 1 1.346 0.005 . 1 . . . . 8 ARG HG2 . 18538 1 46 . 1 1 8 8 ARG HG3 H 1 1.346 0.005 . 1 . . . . 8 ARG HG3 . 18538 1 47 . 1 1 8 8 ARG HD2 H 1 3.004 0.005 . 1 . . . . 8 ARG HD2 . 18538 1 48 . 1 1 8 8 ARG HD3 H 1 3.004 0.005 . 1 . . . . 8 ARG HD3 . 18538 1 49 . 1 1 8 8 ARG HE H 1 7.020 0.005 . 1 . . . . 8 ARG HE . 18538 1 50 . 1 1 8 8 ARG CA C 13 56.9 0.1 . 1 . . . . 8 ARG CA . 18538 1 51 . 1 1 8 8 ARG CB C 13 31.3 0.1 . 1 . . . . 8 ARG CB . 18538 1 52 . 1 1 8 8 ARG CG C 13 27.5 0.1 . 1 . . . . 8 ARG CG . 18538 1 53 . 1 1 8 8 ARG CD C 13 43.9 0.1 . 1 . . . . 8 ARG CD . 18538 1 54 . 1 1 9 9 PHE H H 1 8.056 0.005 . 1 . . . . 9 PHE H . 18538 1 55 . 1 1 9 9 PHE HA H 1 4.713 0.005 . 1 . . . . 9 PHE HA . 18538 1 56 . 1 1 9 9 PHE HB2 H 1 2.861 0.005 . 2 . . . . 9 PHE HB2 . 18538 1 57 . 1 1 9 9 PHE HB3 H 1 3.015 0.005 . 2 . . . . 9 PHE HB3 . 18538 1 58 . 1 1 9 9 PHE HD1 H 1 7.096 0.005 . 1 . . . . 9 PHE HD1 . 18538 1 59 . 1 1 9 9 PHE HD2 H 1 7.096 0.005 . 1 . . . . 9 PHE HD2 . 18538 1 60 . 1 1 9 9 PHE HE1 H 1 7.245 0.005 . 1 . . . . 9 PHE HE1 . 18538 1 61 . 1 1 9 9 PHE HE2 H 1 7.245 0.005 . 1 . . . . 9 PHE HE2 . 18538 1 62 . 1 1 9 9 PHE CB C 13 40.6 0.1 . 1 . . . . 9 PHE CB . 18538 1 63 . 1 1 10 10 MET H H 1 8.235 0.005 . 1 . . . . 10 MET H . 18538 1 64 . 1 1 10 10 MET HA H 1 4.409 0.005 . 1 . . . . 10 MET HA . 18538 1 65 . 1 1 10 10 MET HB2 H 1 1.830 0.005 . 1 . . . . 10 MET HB2 . 18538 1 66 . 1 1 10 10 MET HB3 H 1 1.913 0.005 . 1 . . . . 10 MET HB3 . 18538 1 67 . 1 1 10 10 MET HG2 H 1 2.311 0.005 . 2 . . . . 10 MET HG2 . 18538 1 68 . 1 1 10 10 MET HG3 H 1 2.359 0.005 . 2 . . . . 10 MET HG3 . 18538 1 69 . 1 1 10 10 MET HE1 H 1 2.002 0.005 . 1 . . . . 10 MET ME . 18538 1 70 . 1 1 10 10 MET HE2 H 1 2.002 0.005 . 1 . . . . 10 MET ME . 18538 1 71 . 1 1 10 10 MET HE3 H 1 2.002 0.005 . 1 . . . . 10 MET ME . 18538 1 72 . 1 1 10 10 MET CA C 13 55.8 0.1 . 1 . . . . 10 MET CA . 18538 1 73 . 1 1 10 10 MET CB C 13 33.7 0.1 . 1 . . . . 10 MET CB . 18538 1 74 . 1 1 10 10 MET CG C 13 32.4 0.1 . 1 . . . . 10 MET CG . 18538 1 75 . 1 1 10 10 MET CE C 13 17.3 0.1 . 1 . . . . 10 MET CE . 18538 1 76 . 1 1 11 11 HIS H H 1 8.603 0.005 . 1 . . . . 11 HIS H . 18538 1 77 . 1 1 11 11 HIS HA H 1 4.534 0.005 . 1 . . . . 11 HIS HA . 18538 1 78 . 1 1 11 11 HIS HB2 H 1 3.284 0.005 . 1 . . . . 11 HIS HB2 . 18538 1 79 . 1 1 11 11 HIS HB3 H 1 3.167 0.005 . 1 . . . . 11 HIS HB3 . 18538 1 80 . 1 1 11 11 HIS HD2 H 1 7.245 0.005 . 1 . . . . 11 HIS HD2 . 18538 1 81 . 1 1 11 11 HIS HE1 H 1 8.569 0.005 . 1 . . . . 11 HIS HE1 . 18538 1 82 . 1 1 11 11 HIS CA C 13 56.0 0.1 . 1 . . . . 11 HIS CA . 18538 1 83 . 1 1 11 11 HIS CB C 13 28.8 0.1 . 1 . . . . 11 HIS CB . 18538 1 84 . 1 1 12 12 GLY H H 1 8.396 0.005 . 1 . . . . 12 GLY H . 18538 1 85 . 1 1 12 12 GLY HA2 H 1 3.765 0.005 . 2 . . . . 12 GLY HA2 . 18538 1 86 . 1 1 12 12 GLY HA3 H 1 4.033 0.005 . 2 . . . . 12 GLY HA3 . 18538 1 87 . 1 1 12 12 GLY CA C 13 45.9 0.1 . 1 . . . . 12 GLY CA . 18538 1 88 . 1 1 13 13 LEU H H 1 7.999 0.005 . 1 . . . . 13 LEU H . 18538 1 89 . 1 1 13 13 LEU HA H 1 4.362 0.005 . 1 . . . . 13 LEU HA . 18538 1 90 . 1 1 13 13 LEU HB2 H 1 1.613 0.005 . 1 . . . . 13 LEU HB2 . 18538 1 91 . 1 1 13 13 LEU HB3 H 1 1.566 0.005 . 1 . . . . 13 LEU HB3 . 18538 1 92 . 1 1 13 13 LEU HG H 1 1.563 0.005 . 1 . . . . 13 LEU HG . 18538 1 93 . 1 1 13 13 LEU HD11 H 1 0.848 0.005 . 2 . . . . 13 LEU MD1 . 18538 1 94 . 1 1 13 13 LEU HD12 H 1 0.848 0.005 . 2 . . . . 13 LEU MD1 . 18538 1 95 . 1 1 13 13 LEU HD13 H 1 0.848 0.005 . 2 . . . . 13 LEU MD1 . 18538 1 96 . 1 1 13 13 LEU HD21 H 1 0.901 0.005 . 2 . . . . 13 LEU MD2 . 18538 1 97 . 1 1 13 13 LEU HD22 H 1 0.901 0.005 . 2 . . . . 13 LEU MD2 . 18538 1 98 . 1 1 13 13 LEU HD23 H 1 0.901 0.005 . 2 . . . . 13 LEU MD2 . 18538 1 99 . 1 1 13 13 LEU CA C 13 55.4 0.1 . 1 . . . . 13 LEU CA . 18538 1 100 . 1 1 13 13 LEU CB C 13 43.2 0.1 . 1 . . . . 13 LEU CB . 18538 1 101 . 1 1 13 13 LEU CG C 13 27.4 0.1 . 1 . . . . 13 LEU CG . 18538 1 102 . 1 1 13 13 LEU CD1 C 13 24.0 0.1 . 2 . . . . 13 LEU CD1 . 18538 1 103 . 1 1 13 13 LEU CD2 C 13 25.4 0.1 . 2 . . . . 13 LEU CD2 . 18538 1 104 . 1 1 14 14 GLN H H 1 8.303 0.005 . 1 . . . . 14 GLN H . 18538 1 105 . 1 1 14 14 GLN HA H 1 4.149 0.005 . 1 . . . . 14 GLN HA . 18538 1 106 . 1 1 14 14 GLN HB2 H 1 1.830 0.005 . 1 . . . . 14 GLN HB2 . 18538 1 107 . 1 1 14 14 GLN HB3 H 1 1.830 0.005 . 1 . . . . 14 GLN HB3 . 18538 1 108 . 1 1 14 14 GLN HG2 H 1 2.122 0.005 . 1 . . . . 14 GLN HG2 . 18538 1 109 . 1 1 14 14 GLN HG3 H 1 2.122 0.005 . 1 . . . . 14 GLN HG3 . 18538 1 110 . 1 1 14 14 GLN HE21 H 1 6.832 0.010 . 1 . . . . 14 GLN HE21 . 18538 1 111 . 1 1 14 14 GLN HE22 H 1 7.387 0.010 . 1 . . . . 14 GLN HE22 . 18538 1 112 . 1 1 14 14 GLN CA C 13 56.2 0.1 . 1 . . . . 14 GLN CA . 18538 1 113 . 1 1 14 14 GLN CB C 13 29.5 0.1 . 1 . . . . 14 GLN CB . 18538 1 114 . 1 1 14 14 GLN CG C 13 34.3 0.1 . 1 . . . . 14 GLN CG . 18538 1 115 . 1 1 15 15 LEU H H 1 8.133 0.005 . 1 . . . . 15 LEU H . 18538 1 116 . 1 1 15 15 LEU HA H 1 4.268 0.005 . 1 . . . . 15 LEU HA . 18538 1 117 . 1 1 15 15 LEU HB2 H 1 1.408 0.005 . 2 . . . . 15 LEU HB2 . 18538 1 118 . 1 1 15 15 LEU HB3 H 1 1.447 0.005 . 2 . . . . 15 LEU HB3 . 18538 1 119 . 1 1 15 15 LEU HG H 1 1.431 0.005 . 1 . . . . 15 LEU HG . 18538 1 120 . 1 1 15 15 LEU HD11 H 1 0.770 0.005 . 2 . . . . 15 LEU MD1 . 18538 1 121 . 1 1 15 15 LEU HD12 H 1 0.770 0.005 . 2 . . . . 15 LEU MD1 . 18538 1 122 . 1 1 15 15 LEU HD13 H 1 0.770 0.005 . 2 . . . . 15 LEU MD1 . 18538 1 123 . 1 1 15 15 LEU HD21 H 1 0.820 0.005 . 2 . . . . 15 LEU MD2 . 18538 1 124 . 1 1 15 15 LEU HD22 H 1 0.820 0.005 . 2 . . . . 15 LEU MD2 . 18538 1 125 . 1 1 15 15 LEU HD23 H 1 0.820 0.005 . 2 . . . . 15 LEU MD2 . 18538 1 126 . 1 1 15 15 LEU CA C 13 55.7 0.1 . 1 . . . . 15 LEU CA . 18538 1 127 . 1 1 15 15 LEU CB C 13 43.0 0.1 . 1 . . . . 15 LEU CB . 18538 1 128 . 1 1 15 15 LEU CG C 13 27.4 0.1 . 1 . . . . 15 LEU CG . 18538 1 129 . 1 1 15 15 LEU CD1 C 13 24.0 0.1 . 2 . . . . 15 LEU CD1 . 18538 1 130 . 1 1 15 15 LEU CD2 C 13 25.5 0.1 . 2 . . . . 15 LEU CD2 . 18538 1 131 . 1 1 16 16 TRP H H 1 7.941 0.005 . 1 . . . . 16 TRP H . 18538 1 132 . 1 1 16 16 TRP HA H 1 4.643 0.005 . 1 . . . . 16 TRP HA . 18538 1 133 . 1 1 16 16 TRP HB2 H 1 3.143 0.005 . 2 . . . . 16 TRP HB2 . 18538 1 134 . 1 1 16 16 TRP HB3 H 1 3.271 0.005 . 2 . . . . 16 TRP HB3 . 18538 1 135 . 1 1 16 16 TRP HD1 H 1 7.174 0.005 . 1 . . . . 16 TRP HD1 . 18538 1 136 . 1 1 16 16 TRP HE1 H 1 10.025 0.005 . 1 . . . . 16 TRP HE1 . 18538 1 137 . 1 1 16 16 TRP HE3 H 1 7.537 0.005 . 1 . . . . 16 TRP HE3 . 18538 1 138 . 1 1 16 16 TRP HZ2 H 1 7.436 0.005 . 1 . . . . 16 TRP HZ2 . 18538 1 139 . 1 1 16 16 TRP HZ3 H 1 7.089 0.005 . 1 . . . . 16 TRP HZ3 . 18538 1 140 . 1 1 16 16 TRP HH2 H 1 7.186 0.005 . 1 . . . . 16 TRP HH2 . 18538 1 141 . 1 1 16 16 TRP CA C 13 57.4 0.1 . 1 . . . . 16 TRP CA . 18538 1 142 . 1 1 16 16 TRP CB C 13 30.2 0.1 . 1 . . . . 16 TRP CB . 18538 1 143 . 1 1 16 16 TRP CE3 C 13 121.4 0.1 . 1 . . . . 16 TRP CE3 . 18538 1 144 . 1 1 16 16 TRP CZ2 C 13 115.1 0.1 . 1 . . . . 16 TRP CZ2 . 18538 1 145 . 1 1 16 16 TRP CH2 C 13 125.1 0.1 . 1 . . . . 16 TRP CH2 . 18538 1 146 . 1 1 17 17 ALA H H 1 8.169 0.005 . 1 . . . . 17 ALA H . 18538 1 147 . 1 1 17 17 ALA HA H 1 4.250 0.005 . 1 . . . . 17 ALA HA . 18538 1 148 . 1 1 17 17 ALA HB1 H 1 1.282 0.005 . 1 . . . . 17 ALA MB . 18538 1 149 . 1 1 17 17 ALA HB2 H 1 1.282 0.005 . 1 . . . . 17 ALA MB . 18538 1 150 . 1 1 17 17 ALA HB3 H 1 1.282 0.005 . 1 . . . . 17 ALA MB . 18538 1 151 . 1 1 17 17 ALA CA C 13 53.0 0.1 . 1 . . . . 17 ALA CA . 18538 1 152 . 1 1 17 17 ALA CB C 13 19.9 0.1 . 1 . . . . 17 ALA CB . 18538 1 153 . 1 1 18 18 ASP H H 1 8.244 0.005 . 1 . . . . 18 ASP H . 18538 1 154 . 1 1 18 18 ASP HA H 1 4.584 0.005 . 1 . . . . 18 ASP HA . 18538 1 155 . 1 1 18 18 ASP HB2 H 1 2.873 0.005 . 1 . . . . 18 ASP HB2 . 18538 1 156 . 1 1 18 18 ASP HB3 H 1 2.756 0.005 . 1 . . . . 18 ASP HB3 . 18538 1 157 . 1 1 18 18 ASP CA C 13 54.0 0.1 . 1 . . . . 18 ASP CA . 18538 1 158 . 1 1 18 18 ASP CB C 13 39.1 0.1 . 1 . . . . 18 ASP CB . 18538 1 159 . 1 1 19 19 GLU H H 1 8.024 0.005 . 1 . . . . 19 GLU H . 18538 1 160 . 1 1 19 19 GLU HA H 1 4.397 0.005 . 1 . . . . 19 GLU HA . 18538 1 161 . 1 1 19 19 GLU HB2 H 1 1.913 0.005 . 2 . . . . 19 GLU HB2 . 18538 1 162 . 1 1 19 19 GLU HB3 H 1 2.102 0.005 . 2 . . . . 19 GLU HB3 . 18538 1 163 . 1 1 19 19 GLU HG2 H 1 2.395 0.005 . 1 . . . . 19 GLU HG2 . 18538 1 164 . 1 1 19 19 GLU HG3 H 1 2.395 0.005 . 1 . . . . 19 GLU HG3 . 18538 1 165 . 1 1 19 19 GLU CA C 13 56.2 0.1 . 1 . . . . 19 GLU CA . 18538 1 166 . 1 1 19 19 GLU CB C 13 29.8 0.1 . 1 . . . . 19 GLU CB . 18538 1 167 . 1 1 19 19 GLU CG C 13 33.5 0.1 . 1 . . . . 19 GLU CG . 18538 1 168 . 1 1 20 20 GLY H H 1 8.254 0.005 . 1 . . . . 20 GLY H . 18538 1 169 . 1 1 20 20 GLY HA2 H 1 3.964 0.005 . 2 . . . . 20 GLY HA2 . 18538 1 170 . 1 1 20 20 GLY HA3 H 1 4.105 0.005 . 2 . . . . 20 GLY HA3 . 18538 1 171 . 1 1 20 20 GLY CA C 13 45.3 0.1 . 1 . . . . 20 GLY CA . 18538 1 172 . 1 1 21 21 PRO HA H 1 4.375 0.005 . 1 . . . . 21 PRO HA . 18538 1 173 . 1 1 21 21 PRO HB2 H 1 1.945 0.005 . 2 . . . . 21 PRO HB2 . 18538 1 174 . 1 1 21 21 PRO HB3 H 1 2.252 0.005 . 2 . . . . 21 PRO HB3 . 18538 1 175 . 1 1 21 21 PRO HG2 H 1 1.979 0.005 . 1 . . . . 21 PRO HG2 . 18538 1 176 . 1 1 21 21 PRO HG3 H 1 1.979 0.005 . 1 . . . . 21 PRO HG3 . 18538 1 177 . 1 1 21 21 PRO HD2 H 1 3.642 0.005 . 1 . . . . 21 PRO HD2 . 18538 1 178 . 1 1 21 21 PRO HD3 H 1 3.538 0.005 . 1 . . . . 21 PRO HD3 . 18538 1 179 . 1 1 21 21 PRO CA C 13 64.2 0.1 . 1 . . . . 21 PRO CA . 18538 1 180 . 1 1 21 21 PRO CB C 13 32.5 0.1 . 1 . . . . 21 PRO CB . 18538 1 181 . 1 1 21 21 PRO CG C 13 27.7 0.1 . 1 . . . . 21 PRO CG . 18538 1 182 . 1 1 21 21 PRO CD C 13 50.3 0.1 . 1 . . . . 21 PRO CD . 18538 1 183 . 1 1 22 22 CYS H H 1 8.404 0.005 . 1 . . . . 22 CYS H . 18538 1 184 . 1 1 22 22 CYS HA H 1 4.540 0.005 . 1 . . . . 22 CYS HA . 18538 1 185 . 1 1 22 22 CYS HB2 H 1 2.862 0.005 . 2 . . . . 22 CYS HB2 . 18538 1 186 . 1 1 22 22 CYS HB3 H 1 3.098 0.005 . 2 . . . . 22 CYS HB3 . 18538 1 187 . 1 1 22 22 CYS CA C 13 55.3 0.1 . 1 . . . . 22 CYS CA . 18538 1 188 . 1 1 22 22 CYS CB C 13 41.2 0.1 . 1 . . . . 22 CYS CB . 18538 1 stop_ save_