data_15145 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15145 _Entry.Title ; 1H, Chemical Shift Assignments for neurotensin in HFIP:H20 (80:20), TFE:D20(80:20), and DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-02-26 _Entry.Accession_date 2007-02-26 _Entry.Last_release_date 2007-06-05 _Entry.Original_release_date 2007-06-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Jean-Pierre Monti . . . 15145 2 Jerome Coutant . . . 15145 3 Patrick Curmi . A. . 15145 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 15145 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 326 15145 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 . . 2007-06-05 2007-02-26 original author . 15145 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2OYV 'BMRB Entry Tracking System' 15145 PDB 2OYW 'BMRB Entry Tracking System' 15145 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15145 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17441729 _Citation.Full_citation . _Citation.Title 'NMR Solution Structure of Neurotensin in Membrane-Mimetic Environments: Molecular Basis for Neurotensin Receptor Recognition' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 19 _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 5656 _Citation.Page_last 5663 _Citation.Year 2007 _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 Jerome Coutant . . . 15145 1 2 Patrick Curmi . . . 15145 1 3 Flavio Toma . . . 15145 1 4 Jean-Pierre Monti . . . 15145 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15145 _Assembly.ID 1 _Assembly.Name neurotensin _Assembly.BMRB_code . _Assembly.Number_of_components . _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 neurotensin 1 $neurotensin A . yes native no no . . . 15145 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_neurotensin _Entity.Sf_category entity _Entity.Sf_framecode neurotensin _Entity.Entry_ID 15145 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name neurotensin _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 XLYENKPRRPYIL _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 PCA _Entity.Nonpolymer_comp_label $chem_comp_PCA _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . PCA . 15145 1 2 . LEU . 15145 1 3 . TYR . 15145 1 4 . GLU . 15145 1 5 . ASN . 15145 1 6 . LYS . 15145 1 7 . PRO . 15145 1 8 . ARG . 15145 1 9 . ARG . 15145 1 10 . PRO . 15145 1 11 . TYR . 15145 1 12 . ILE . 15145 1 13 . LEU . 15145 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 . PCA 1 1 15145 1 . LEU 2 2 15145 1 . TYR 3 3 15145 1 . GLU 4 4 15145 1 . ASN 5 5 15145 1 . LYS 6 6 15145 1 . PRO 7 7 15145 1 . ARG 8 8 15145 1 . ARG 9 9 15145 1 . PRO 10 10 15145 1 . TYR 11 11 15145 1 . ILE 12 12 15145 1 . LEU 13 13 15145 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 15145 _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 $neurotensin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15145 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 15145 _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 $neurotensin . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15145 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 15145 _Chem_comp.ID PCA _Chem_comp.Provenance . _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Dec 20 04:41:00 2006 ; _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 C1CC(=O)NC1C(=O)O SMILES OpenEye/OEToolkits 1.4.2 15145 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15145 PCA InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHI InChi 1 15145 PCA OC(=O)C1CCC(=O)N1 SMILES_CANONICAL CACTVS 2.87 15145 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES CACTVS 2.87 15145 PCA 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 '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15145 PCA 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 C . C . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA CA . CA . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA CB . CB . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA CD . CD . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA CG . CG . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA HB1 . HB1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA HB2 . HB2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA HG1 . HG1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA HG2 . HG2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA HN . HN . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA HXT . HXT . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA OE . OE . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15145 PCA OXT . OXT . . O . N . 0 . . . . no yes . . . . . . . . . . . . . . . 15145 PCA 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 CA . . . . 15145 PCA 2 . SING N CD . . . . 15145 PCA 3 . SING N HN . . . . 15145 PCA 4 . SING CA CB . . . . 15145 PCA 5 . SING CA C . . . . 15145 PCA 6 . SING CA HA . . . . 15145 PCA 7 . SING CB CG . . . . 15145 PCA 8 . SING CB HB1 . . . . 15145 PCA 9 . SING CB HB2 . . . . 15145 PCA 10 . SING CG CD . . . . 15145 PCA 11 . SING CG HG1 . . . . 15145 PCA 12 . SING CG HG2 . . . . 15145 PCA 13 . DOUB CD OE . . . . 15145 PCA 14 . DOUB C O . . . . 15145 PCA 15 . SING C OXT . . . . 15145 PCA 16 . SING OXT HXT . . . . 15145 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15145 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'HFIP:D2O (80:20).' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 neurotensin 'natural abundance' . . 1 $neurotensin . . 5 . . mM . . . . 15145 1 2 HFIP 'natural abundance' . . . . . . 80 . . % . . . . 15145 1 3 D2O [U-2H] . . . . . . 20 . . % . . . . 15145 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15145 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details TFE:D20(80:20). _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 neurotensin 'natural abundance' . . 1 $neurotensin . . 5 . . mM . . . . 15145 2 2 TFE 'natural abundance' . . . . . . 80 . . % . . . . 15145 2 3 D2O [U-2H] . . . . . . 20 . . % . . . . 15145 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 15145 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'DPC micelles.' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 neurotensin 'natural abundance' . . 1 $neurotensin . . 5 . . mM . . . . 15145 3 2 DPC 'natural abundance' . . . . . . . . . mM . . . . 15145 3 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 15145 _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 pressure 1 . atm 15145 1 temperature 293 . K 15145 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15145 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.4 . pH 15145 2 pressure 1 . atm 15145 2 temperature 283 . K 15145 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15145 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15145 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15145 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 15145 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 15145 _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 Avance . 600 . . . 15145 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 15145 _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 NOESY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15145 1 2 '2D 1H-1H NOESY' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15145 1 3 '2D 1H-1H NOESY' yes . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15145 1 4 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15145 1 5 '2D 1H-1H TOCSY' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15145 1 6 '2D 1H-1H TOCSY' yes . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15145 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 15145 _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 1.000000000 . . . . . . . . . 15145 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 15145 _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 4 '2D 1H-1H TOCSY' 1 $sample_1 . 15145 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 PCA H H 1 7.52 0.005 . 1 . . . . 1 PGL H . 15145 1 2 . 1 1 1 1 PCA HA H 1 4.27 0.003 . 1 . . . . 1 PGL HA . 15145 1 3 . 1 1 1 1 PCA HB2 H 1 2.56 0.006 . 2 . . . . 1 PGL HB2 . 15145 1 4 . 1 1 1 1 PCA HB3 H 1 1.98 0.003 . 2 . . . . 1 PGL HB3 . 15145 1 5 . 1 1 1 1 PCA HG2 H 1 2.42 0.003 . 2 . . . . 1 PGL HG2 . 15145 1 6 . 1 1 1 1 PCA HG3 H 1 2.01 0.003 . 2 . . . . 1 PGL HG3 . 15145 1 7 . 1 1 2 2 LEU H H 1 7.39 0.002 . 1 . . . . 2 LEU H . 15145 1 8 . 1 1 2 2 LEU HA H 1 4.30 0.005 . 1 . . . . 2 LEU HA . 15145 1 9 . 1 1 2 2 LEU HB2 H 1 1.61 0.002 . 1 . . . . 2 LEU HB2 . 15145 1 10 . 1 1 2 2 LEU HB3 H 1 1.61 0.002 . 1 . . . . 2 LEU HB3 . 15145 1 11 . 1 1 2 2 LEU HG H 1 1.62 0.002 . 1 . . . . 2 LEU HG . 15145 1 12 . 1 1 2 2 LEU HD11 H 1 0.93 0.004 . 2 . . . . 2 LEU HD1 . 15145 1 13 . 1 1 2 2 LEU HD12 H 1 0.93 0.004 . 2 . . . . 2 LEU HD1 . 15145 1 14 . 1 1 2 2 LEU HD13 H 1 0.93 0.004 . 2 . . . . 2 LEU HD1 . 15145 1 15 . 1 1 2 2 LEU HD21 H 1 0.87 0.004 . 2 . . . . 2 LEU HD2 . 15145 1 16 . 1 1 2 2 LEU HD22 H 1 0.87 0.004 . 2 . . . . 2 LEU HD2 . 15145 1 17 . 1 1 2 2 LEU HD23 H 1 0.87 0.004 . 2 . . . . 2 LEU HD2 . 15145 1 18 . 1 1 3 3 TYR H H 1 7.44 0.002 . 1 . . . . 3 TYR H . 15145 1 19 . 1 1 3 3 TYR HA H 1 4.46 0.001 . 1 . . . . 3 TYR HA . 15145 1 20 . 1 1 3 3 TYR HB2 H 1 3.06 0.004 . 2 . . . . 3 TYR HB2 . 15145 1 21 . 1 1 3 3 TYR HB3 H 1 3.02 0.004 . 2 . . . . 3 TYR HB3 . 15145 1 22 . 1 1 3 3 TYR HD1 H 1 7.08 0.003 . 1 . . . . 3 TYR HD1 . 15145 1 23 . 1 1 3 3 TYR HD2 H 1 7.08 0.003 . 1 . . . . 3 TYR HD2 . 15145 1 24 . 1 1 3 3 TYR HE1 H 1 6.86 0.001 . 1 . . . . 3 TYR HE1 . 15145 1 25 . 1 1 3 3 TYR HE2 H 1 6.86 0.001 . 1 . . . . 3 TYR HE2 . 15145 1 26 . 1 1 4 4 GLU H H 1 8.73 0.003 . 1 . . . . 4 GLU H . 15145 1 27 . 1 1 4 4 GLU HA H 1 4.14 0.002 . 1 . . . . 4 GLU HA . 15145 1 28 . 1 1 4 4 GLU HB2 H 1 2.07 0.002 . 2 . . . . 4 GLU HB2 . 15145 1 29 . 1 1 4 4 GLU HB3 H 1 1.97 0.002 . 2 . . . . 4 GLU HB3 . 15145 1 30 . 1 1 4 4 GLU HG2 H 1 2.45 0.003 . 2 . . . . 4 GLU HG2 . 15145 1 31 . 1 1 4 4 GLU HG3 H 1 2.32 0.004 . 2 . . . . 4 GLU HG3 . 15145 1 32 . 1 1 5 5 ASN H H 1 7.81 0.002 . 1 . . . . 5 ASN H . 15145 1 33 . 1 1 5 5 ASN HA H 1 4.76 0.001 . 1 . . . . 5 ASN HA . 15145 1 34 . 1 1 5 5 ASN HB2 H 1 2.92 0.001 . 2 . . . . 5 ASN HB2 . 15145 1 35 . 1 1 5 5 ASN HB3 H 1 2.81 0.001 . 2 . . . . 5 ASN HB3 . 15145 1 36 . 1 1 5 5 ASN HD21 H 1 6.97 0.004 . 2 . . . . 5 ASN HD21 . 15145 1 37 . 1 1 5 5 ASN HD22 H 1 6.25 0.002 . 2 . . . . 5 ASN HD22 . 15145 1 38 . 1 1 6 6 LYS H H 1 7.59 0.002 . 1 . . . . 6 LYS H . 15145 1 39 . 1 1 6 6 LYS HA H 1 4.70 0.002 . 1 . . . . 6 LYS HA . 15145 1 40 . 1 1 6 6 LYS HB2 H 1 1.92 0.004 . 2 . . . . 6 LYS HB2 . 15145 1 41 . 1 1 6 6 LYS HB3 H 1 1.80 0.004 . 2 . . . . 6 LYS HB3 . 15145 1 42 . 1 1 6 6 LYS HG2 H 1 1.53 0.002 . 1 . . . . 6 LYS HG2 . 15145 1 43 . 1 1 6 6 LYS HG3 H 1 1.53 0.002 . 1 . . . . 6 LYS HG3 . 15145 1 44 . 1 1 6 6 LYS HD2 H 1 1.73 0.001 . 1 . . . . 6 LYS HD2 . 15145 1 45 . 1 1 6 6 LYS HD3 H 1 1.73 0.001 . 1 . . . . 6 LYS HD3 . 15145 1 46 . 1 1 6 6 LYS HE2 H 1 3.05 0.002 . 1 . . . . 6 LYS HE2 . 15145 1 47 . 1 1 6 6 LYS HE3 H 1 3.05 0.002 . 1 . . . . 6 LYS HE3 . 15145 1 48 . 1 1 7 7 PRO HA H 1 4.40 0.002 . 1 . . . . 7 PRO HA . 15145 1 49 . 1 1 7 7 PRO HB2 H 1 2.30 0.002 . 2 . . . . 7 PRO HB2 . 15145 1 50 . 1 1 7 7 PRO HB3 H 1 1.95 0.002 . 2 . . . . 7 PRO HB3 . 15145 1 51 . 1 1 7 7 PRO HG2 H 1 2.12 0.001 . 2 . . . . 7 PRO HG2 . 15145 1 52 . 1 1 7 7 PRO HG3 H 1 2.04 0.002 . 2 . . . . 7 PRO HG3 . 15145 1 53 . 1 1 7 7 PRO HD2 H 1 3.79 0.002 . 2 . . . . 7 PRO HD2 . 15145 1 54 . 1 1 7 7 PRO HD3 H 1 3.62 0.003 . 2 . . . . 7 PRO HD3 . 15145 1 55 . 1 1 8 8 ARG H H 1 7.45 0.002 . 1 . . . . 8 ARG H . 15145 1 56 . 1 1 8 8 ARG HA H 1 4.42 0.002 . 1 . . . . 8 ARG HA . 15145 1 57 . 1 1 8 8 ARG HB2 H 1 1.93 0.004 . 2 . . . . 8 ARG HB2 . 15145 1 58 . 1 1 8 8 ARG HB3 H 1 1.78 0.002 . 2 . . . . 8 ARG HB3 . 15145 1 59 . 1 1 8 8 ARG HG2 H 1 1.71 0.003 . 1 . . . . 8 ARG HG2 . 15145 1 60 . 1 1 8 8 ARG HG3 H 1 1.71 0.003 . 1 . . . . 8 ARG HG3 . 15145 1 61 . 1 1 8 8 ARG HD2 H 1 3.19 0.002 . 1 . . . . 8 ARG HD2 . 15145 1 62 . 1 1 8 8 ARG HD3 H 1 3.19 0.002 . 1 . . . . 8 ARG HD3 . 15145 1 63 . 1 1 8 8 ARG HE H 1 6.93 0.002 . 1 . . . . 8 ARG HE . 15145 1 64 . 1 1 9 9 ARG H H 1 7.52 0.002 . 1 . . . . 9 ARG H . 15145 1 65 . 1 1 9 9 ARG HA H 1 4.69 0.002 . 1 . . . . 9 ARG HA . 15145 1 66 . 1 1 9 9 ARG HB2 H 1 1.85 0.003 . 2 . . . . 9 ARG HB2 . 15145 1 67 . 1 1 9 9 ARG HB3 H 1 1.69 0.003 . 2 . . . . 9 ARG HB3 . 15145 1 68 . 1 1 9 9 ARG HG2 H 1 1.63 0.007 . 1 . . . . 9 ARG HG2 . 15145 1 69 . 1 1 9 9 ARG HG3 H 1 1.63 0.007 . 1 . . . . 9 ARG HG3 . 15145 1 70 . 1 1 9 9 ARG HD2 H 1 3.20 0.003 . 2 . . . . 9 ARG HD2 . 15145 1 71 . 1 1 9 9 ARG HD3 H 1 3.13 0.002 . 2 . . . . 9 ARG HD3 . 15145 1 72 . 1 1 9 9 ARG HE H 1 6.87 0.002 . 1 . . . . 9 ARG HE . 15145 1 73 . 1 1 10 10 PRO HA H 1 4.38 0.003 . 1 . . . . 10 PRO HA . 15145 1 74 . 1 1 10 10 PRO HB2 H 1 2.24 0.002 . 2 . . . . 10 PRO HB2 . 15145 1 75 . 1 1 10 10 PRO HB3 H 1 1.93 0.002 . 2 . . . . 10 PRO HB3 . 15145 1 76 . 1 1 10 10 PRO HG2 H 1 2.04 0.003 . 1 . . . . 10 PRO HG2 . 15145 1 77 . 1 1 10 10 PRO HG3 H 1 2.04 0.003 . 1 . . . . 10 PRO HG3 . 15145 1 78 . 1 1 10 10 PRO HD2 H 1 3.75 0.002 . 2 . . . . 10 PRO HD2 . 15145 1 79 . 1 1 10 10 PRO HD3 H 1 3.59 0.003 . 2 . . . . 10 PRO HD3 . 15145 1 80 . 1 1 11 11 TYR H H 1 7.08 0.001 . 1 . . . . 11 TYR H . 15145 1 81 . 1 1 11 11 TYR HA H 1 4.57 0.002 . 1 . . . . 11 TYR HA . 15145 1 82 . 1 1 11 11 TYR HB2 H 1 3.09 0.002 . 1 . . . . 11 TYR HB2 . 15145 1 83 . 1 1 11 11 TYR HB3 H 1 3.09 0.002 . 1 . . . . 11 TYR HB3 . 15145 1 84 . 1 1 11 11 TYR HD1 H 1 7.12 0.003 . 1 . . . . 11 TYR HD1 . 15145 1 85 . 1 1 11 11 TYR HD2 H 1 7.12 0.003 . 1 . . . . 11 TYR HD2 . 15145 1 86 . 1 1 11 11 TYR HE1 H 1 6.87 0.002 . 1 . . . . 11 TYR HE1 . 15145 1 87 . 1 1 11 11 TYR HE2 H 1 6.87 0.002 . 1 . . . . 11 TYR HE2 . 15145 1 88 . 1 1 12 12 ILE H H 1 6.97 0.002 . 1 . . . . 12 ILE H . 15145 1 89 . 1 1 12 12 ILE HA H 1 4.15 0.002 . 1 . . . . 12 ILE HA . 15145 1 90 . 1 1 12 12 ILE HB H 1 1.83 0.005 . 1 . . . . 12 ILE HB . 15145 1 91 . 1 1 12 12 ILE HG12 H 1 1.42 0.002 . 2 . . . . 12 ILE HG12 . 15145 1 92 . 1 1 12 12 ILE HG13 H 1 1.04 0.004 . 2 . . . . 12 ILE HG13 . 15145 1 93 . 1 1 12 12 ILE HG21 H 1 0.91 0.003 . 1 . . . . 12 ILE HG2 . 15145 1 94 . 1 1 12 12 ILE HG22 H 1 0.91 0.003 . 1 . . . . 12 ILE HG2 . 15145 1 95 . 1 1 12 12 ILE HG23 H 1 0.91 0.003 . 1 . . . . 12 ILE HG2 . 15145 1 96 . 1 1 12 12 ILE HD11 H 1 0.89 0.005 . 1 . . . . 12 ILE HD1 . 15145 1 97 . 1 1 12 12 ILE HD12 H 1 0.89 0.005 . 1 . . . . 12 ILE HD1 . 15145 1 98 . 1 1 12 12 ILE HD13 H 1 0.89 0.005 . 1 . . . . 12 ILE HD1 . 15145 1 99 . 1 1 13 13 LEU H H 1 6.95 0.002 . 1 . . . . 13 LEU H . 15145 1 100 . 1 1 13 13 LEU HA H 1 4.33 0.004 . 1 . . . . 13 LEU HA . 15145 1 101 . 1 1 13 13 LEU HB2 H 1 1.65 0.003 . 1 . . . . 13 LEU HB2 . 15145 1 102 . 1 1 13 13 LEU HB3 H 1 1.65 0.003 . 1 . . . . 13 LEU HB3 . 15145 1 103 . 1 1 13 13 LEU HG H 1 1.65 0.003 . 1 . . . . 13 LEU HG . 15145 1 104 . 1 1 13 13 LEU HD11 H 1 0.97 0.002 . 2 . . . . 13 LEU HD1 . 15145 1 105 . 1 1 13 13 LEU HD12 H 1 0.97 0.002 . 2 . . . . 13 LEU HD1 . 15145 1 106 . 1 1 13 13 LEU HD13 H 1 0.97 0.002 . 2 . . . . 13 LEU HD1 . 15145 1 107 . 1 1 13 13 LEU HD21 H 1 0.94 0.002 . 2 . . . . 13 LEU HD2 . 15145 1 108 . 1 1 13 13 LEU HD22 H 1 0.94 0.002 . 2 . . . . 13 LEU HD2 . 15145 1 109 . 1 1 13 13 LEU HD23 H 1 0.94 0.002 . 2 . . . . 13 LEU HD2 . 15145 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 15145 _Assigned_chem_shift_list.ID 2 _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 5 '2D 1H-1H TOCSY' 5 $sample_2 . 15145 2 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 PCA H H 1 7.73 0.004 . 1 . . . . 1 PGL H . 15145 2 2 . 1 1 1 1 PCA HA H 1 4.28 0.001 . 1 . . . . 1 PGL HA . 15145 2 3 . 1 1 1 1 PCA HB2 H 1 2.54 0.005 . 2 . . . . 1 PGL HB2 . 15145 2 4 . 1 1 1 1 PCA HB3 H 1 1.95 0.004 . 2 . . . . 1 PGL HB3 . 15145 2 5 . 1 1 1 1 PCA HG2 H 1 2.40 0.003 . 2 . . . . 1 PGL HG2 . 15145 2 6 . 1 1 1 1 PCA HG3 H 1 1.98 0.005 . 2 . . . . 1 PGL HG3 . 15145 2 7 . 1 1 2 2 LEU H H 1 7.76 0.003 . 1 . . . . 2 LEU H . 15145 2 8 . 1 1 2 2 LEU HA H 1 4.26 0.007 . 1 . . . . 2 LEU HA . 15145 2 9 . 1 1 2 2 LEU HB2 H 1 1.61 0.009 . 1 . . . . 2 LEU HB2 . 15145 2 10 . 1 1 2 2 LEU HB3 H 1 1.61 0.009 . 1 . . . . 2 LEU HB3 . 15145 2 11 . 1 1 2 2 LEU HG H 1 1.52 0.005 . 1 . . . . 2 LEU HG . 15145 2 12 . 1 1 2 2 LEU HD11 H 1 0.94 0.004 . 2 . . . . 2 LEU HD1 . 15145 2 13 . 1 1 2 2 LEU HD12 H 1 0.94 0.004 . 2 . . . . 2 LEU HD1 . 15145 2 14 . 1 1 2 2 LEU HD13 H 1 0.94 0.004 . 2 . . . . 2 LEU HD1 . 15145 2 15 . 1 1 2 2 LEU HD21 H 1 0.88 0.004 . 2 . . . . 2 LEU HD2 . 15145 2 16 . 1 1 2 2 LEU HD22 H 1 0.88 0.004 . 2 . . . . 2 LEU HD2 . 15145 2 17 . 1 1 2 2 LEU HD23 H 1 0.88 0.004 . 2 . . . . 2 LEU HD2 . 15145 2 18 . 1 1 3 3 TYR H H 1 7.79 0.002 . 1 . . . . 3 TYR H . 15145 2 19 . 1 1 3 3 TYR HA H 1 4.52 0.002 . 1 . . . . 3 TYR HA . 15145 2 20 . 1 1 3 3 TYR HB2 H 1 3.08 0.003 . 2 . . . . 3 TYR HB2 . 15145 2 21 . 1 1 3 3 TYR HB3 H 1 3.00 0.002 . 2 . . . . 3 TYR HB3 . 15145 2 22 . 1 1 3 3 TYR HD1 H 1 7.11 0.004 . 1 . . . . 3 TYR HD1 . 15145 2 23 . 1 1 3 3 TYR HD2 H 1 7.11 0.004 . 1 . . . . 3 TYR HD2 . 15145 2 24 . 1 1 3 3 TYR HE1 H 1 6.86 0.002 . 1 . . . . 3 TYR HE1 . 15145 2 25 . 1 1 3 3 TYR HE2 H 1 6.86 0.002 . 1 . . . . 3 TYR HE2 . 15145 2 26 . 1 1 4 4 GLU H H 1 8.49 0.002 . 1 . . . . 4 GLU H . 15145 2 27 . 1 1 4 4 GLU HA H 1 4.23 0.006 . 1 . . . . 4 GLU HA . 15145 2 28 . 1 1 4 4 GLU HB2 H 1 2.07 0.002 . 2 . . . . 4 GLU HB2 . 15145 2 29 . 1 1 4 4 GLU HB3 H 1 1.96 0.003 . 2 . . . . 4 GLU HB3 . 15145 2 30 . 1 1 4 4 GLU HG2 H 1 2.33 0.004 . 2 . . . . 4 GLU HG2 . 15145 2 31 . 1 1 4 4 GLU HG3 H 1 2.30 0.007 . 2 . . . . 4 GLU HG3 . 15145 2 32 . 1 1 5 5 ASN H H 1 8.11 0.003 . 1 . . . . 5 ASN H . 15145 2 33 . 1 1 5 5 ASN HA H 1 4.75 0.002 . 1 . . . . 5 ASN HA . 15145 2 34 . 1 1 5 5 ASN HB2 H 1 2.84 0.003 . 1 . . . . 5 ASN HB2 . 15145 2 35 . 1 1 5 5 ASN HB3 H 1 2.84 0.003 . 1 . . . . 5 ASN HB3 . 15145 2 36 . 1 1 5 5 ASN HD21 H 1 7.36 0.002 . 2 . . . . 5 ASN HD21 . 15145 2 37 . 1 1 5 5 ASN HD22 H 1 6.56 0.001 . 2 . . . . 5 ASN HD22 . 15145 2 38 . 1 1 6 6 LYS H H 1 7.77 0.003 . 1 . . . . 6 LYS H . 15145 2 39 . 1 1 6 6 LYS HA H 1 4.69 0.002 . 1 . . . . 6 LYS HA . 15145 2 40 . 1 1 6 6 LYS HB2 H 1 1.87 0.003 . 2 . . . . 6 LYS HB2 . 15145 2 41 . 1 1 6 6 LYS HB3 H 1 1.79 0.003 . 2 . . . . 6 LYS HB3 . 15145 2 42 . 1 1 6 6 LYS HG2 H 1 1.51 0.005 . 1 . . . . 6 LYS HG2 . 15145 2 43 . 1 1 6 6 LYS HG3 H 1 1.51 0.005 . 1 . . . . 6 LYS HG3 . 15145 2 44 . 1 1 6 6 LYS HD2 H 1 1.73 0.002 . 1 . . . . 6 LYS HD2 . 15145 2 45 . 1 1 6 6 LYS HD3 H 1 1.73 0.002 . 1 . . . . 6 LYS HD3 . 15145 2 46 . 1 1 6 6 LYS HE2 H 1 3.03 0.002 . 1 . . . . 6 LYS HE2 . 15145 2 47 . 1 1 6 6 LYS HE3 H 1 3.03 0.002 . 1 . . . . 6 LYS HE3 . 15145 2 48 . 1 1 7 7 PRO HA H 1 4.44 0.003 . 1 . . . . 7 PRO HA . 15145 2 49 . 1 1 7 7 PRO HB2 H 1 2.30 0.003 . 2 . . . . 7 PRO HB2 . 15145 2 50 . 1 1 7 7 PRO HB3 H 1 1.93 0.003 . 2 . . . . 7 PRO HB3 . 15145 2 51 . 1 1 7 7 PRO HG2 H 1 2.09 0.003 . 2 . . . . 7 PRO HG2 . 15145 2 52 . 1 1 7 7 PRO HG3 H 1 2.03 0.002 . 2 . . . . 7 PRO HG3 . 15145 2 53 . 1 1 7 7 PRO HD2 H 1 3.81 0.003 . 2 . . . . 7 PRO HD2 . 15145 2 54 . 1 1 7 7 PRO HD3 H 1 3.63 0.005 . 2 . . . . 7 PRO HD3 . 15145 2 55 . 1 1 8 8 ARG H H 1 7.98 0.006 . 1 . . . . 8 ARG H . 15145 2 56 . 1 1 8 8 ARG HA H 1 4.43 0.004 . 1 . . . . 8 ARG HA . 15145 2 57 . 1 1 8 8 ARG HB2 H 1 1.90 0.007 . 2 . . . . 8 ARG HB2 . 15145 2 58 . 1 1 8 8 ARG HB3 H 1 1.78 0.003 . 2 . . . . 8 ARG HB3 . 15145 2 59 . 1 1 8 8 ARG HG2 H 1 1.71 0.005 . 1 . . . . 8 ARG HG2 . 15145 2 60 . 1 1 8 8 ARG HG3 H 1 1.71 0.005 . 1 . . . . 8 ARG HG3 . 15145 2 61 . 1 1 8 8 ARG HD2 H 1 3.21 0.003 . 1 . . . . 8 ARG HD2 . 15145 2 62 . 1 1 8 8 ARG HD3 H 1 3.21 0.003 . 1 . . . . 8 ARG HD3 . 15145 2 63 . 1 1 8 8 ARG HE H 1 7.25 0.002 . 1 . . . . 8 ARG HE . 15145 2 64 . 1 1 9 9 ARG H H 1 7.94 0.002 . 1 . . . . 9 ARG H . 15145 2 65 . 1 1 9 9 ARG HA H 1 4.68 0.003 . 1 . . . . 9 ARG HA . 15145 2 66 . 1 1 9 9 ARG HB2 H 1 1.80 0.006 . 1 . . . . 9 ARG HB2 . 15145 2 67 . 1 1 9 9 ARG HB3 H 1 1.80 0.006 . 1 . . . . 9 ARG HB3 . 15145 2 68 . 1 1 9 9 ARG HG2 H 1 1.67 0.004 . 2 . . . . 9 ARG HG2 . 15145 2 69 . 1 1 9 9 ARG HG3 H 1 1.65 0.001 . 2 . . . . 9 ARG HG3 . 15145 2 70 . 1 1 9 9 ARG HD2 H 1 3.22 0.004 . 2 . . . . 9 ARG HD2 . 15145 2 71 . 1 1 9 9 ARG HD3 H 1 3.17 0.006 . 2 . . . . 9 ARG HD3 . 15145 2 72 . 1 1 9 9 ARG HE H 1 7.13 0.002 . 1 . . . . 9 ARG HE . 15145 2 73 . 1 1 10 10 PRO HA H 1 4.41 0.005 . 1 . . . . 10 PRO HA . 15145 2 74 . 1 1 10 10 PRO HB2 H 1 2.20 0.005 . 2 . . . . 10 PRO HB2 . 15145 2 75 . 1 1 10 10 PRO HB3 H 1 1.90 0.002 . 2 . . . . 10 PRO HB3 . 15145 2 76 . 1 1 10 10 PRO HG2 H 1 2.01 0.002 . 1 . . . . 10 PRO HG2 . 15145 2 77 . 1 1 10 10 PRO HG3 H 1 2.01 0.002 . 1 . . . . 10 PRO HG3 . 15145 2 78 . 1 1 10 10 PRO HD2 H 1 3.75 0.003 . 2 . . . . 10 PRO HD2 . 15145 2 79 . 1 1 10 10 PRO HD3 H 1 3.59 0.006 . 2 . . . . 10 PRO HD3 . 15145 2 80 . 1 1 11 11 TYR H H 1 7.45 0.002 . 1 . . . . 11 TYR H . 15145 2 81 . 1 1 11 11 TYR HA H 1 4.59 0.003 . 1 . . . . 11 TYR HA . 15145 2 82 . 1 1 11 11 TYR HB2 H 1 3.10 0.004 . 2 . . . . 11 TYR HB2 . 15145 2 83 . 1 1 11 11 TYR HB3 H 1 3.07 0.002 . 2 . . . . 11 TYR HB3 . 15145 2 84 . 1 1 11 11 TYR HD1 H 1 7.12 0.005 . 1 . . . . 11 TYR HD1 . 15145 2 85 . 1 1 11 11 TYR HD2 H 1 7.12 0.005 . 1 . . . . 11 TYR HD2 . 15145 2 86 . 1 1 11 11 TYR HE1 H 1 6.86 0.004 . 1 . . . . 11 TYR HE1 . 15145 2 87 . 1 1 11 11 TYR HE2 H 1 6.86 0.004 . 1 . . . . 11 TYR HE2 . 15145 2 88 . 1 1 12 12 ILE H H 1 7.45 0.003 . 1 . . . . 12 ILE H . 15145 2 89 . 1 1 12 12 ILE HA H 1 4.19 0.004 . 1 . . . . 12 ILE HA . 15145 2 90 . 1 1 12 12 ILE HB H 1 1.88 0.002 . 1 . . . . 12 ILE HB . 15145 2 91 . 1 1 12 12 ILE HG12 H 1 1.47 0.005 . 2 . . . . 12 ILE HG12 . 15145 2 92 . 1 1 12 12 ILE HG13 H 1 1.10 0.003 . 2 . . . . 12 ILE HG13 . 15145 2 93 . 1 1 12 12 ILE HG21 H 1 0.94 0.002 . 1 . . . . 12 ILE HG2 . 15145 2 94 . 1 1 12 12 ILE HG22 H 1 0.94 0.002 . 1 . . . . 12 ILE HG2 . 15145 2 95 . 1 1 12 12 ILE HG23 H 1 0.94 0.002 . 1 . . . . 12 ILE HG2 . 15145 2 96 . 1 1 12 12 ILE HD11 H 1 0.90 0.004 . 1 . . . . 12 ILE HD1 . 15145 2 97 . 1 1 12 12 ILE HD12 H 1 0.90 0.004 . 1 . . . . 12 ILE HD1 . 15145 2 98 . 1 1 12 12 ILE HD13 H 1 0.90 0.004 . 1 . . . . 12 ILE HD1 . 15145 2 99 . 1 1 13 13 LEU H H 1 7.31 0.003 . 1 . . . . 13 LEU H . 15145 2 100 . 1 1 13 13 LEU HA H 1 4.31 0.003 . 1 . . . . 13 LEU HA . 15145 2 101 . 1 1 13 13 LEU HB2 H 1 1.64 0.003 . 1 . . . . 13 LEU HB2 . 15145 2 102 . 1 1 13 13 LEU HB3 H 1 1.64 0.003 . 1 . . . . 13 LEU HB3 . 15145 2 103 . 1 1 13 13 LEU HG H 1 1.64 0.003 . 1 . . . . 13 LEU HG . 15145 2 104 . 1 1 13 13 LEU HD11 H 1 0.95 0.004 . 1 . . . . 13 LEU HD1 . 15145 2 105 . 1 1 13 13 LEU HD12 H 1 0.95 0.004 . 1 . . . . 13 LEU HD1 . 15145 2 106 . 1 1 13 13 LEU HD13 H 1 0.95 0.004 . 1 . . . . 13 LEU HD1 . 15145 2 107 . 1 1 13 13 LEU HD21 H 1 0.95 0.004 . 1 . . . . 13 LEU HD2 . 15145 2 108 . 1 1 13 13 LEU HD22 H 1 0.95 0.004 . 1 . . . . 13 LEU HD2 . 15145 2 109 . 1 1 13 13 LEU HD23 H 1 0.95 0.004 . 1 . . . . 13 LEU HD2 . 15145 2 stop_ save_ save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 15145 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 6 '2D 1H-1H TOCSY' 6 $sample_3 . 15145 3 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 PCA HA H 1 4.35 0.004 . 1 . . . . 1 PGL HA . 15145 3 2 . 1 1 1 1 PCA HB2 H 1 2.47 0.002 . 2 . . . . 1 PGL HB2 . 15145 3 3 . 1 1 1 1 PCA HB3 H 1 1.90 0.001 . 2 . . . . 1 PGL HB3 . 15145 3 4 . 1 1 1 1 PCA HG2 H 1 2.37 0.003 . 1 . . . . 1 PGL HG2 . 15145 3 5 . 1 1 1 1 PCA HG3 H 1 2.37 0.003 . 1 . . . . 1 PGL HG3 . 15145 3 6 . 1 1 2 2 LEU H H 1 8.61 0.002 . 1 . . . . 2 LEU H . 15145 3 7 . 1 1 2 2 LEU HA H 1 4.23 0.003 . 1 . . . . 2 LEU HA . 15145 3 8 . 1 1 2 2 LEU HB2 H 1 1.59 0.007 . 2 . . . . 2 LEU HB2 . 15145 3 9 . 1 1 2 2 LEU HB3 H 1 1.46 0.002 . 2 . . . . 2 LEU HB3 . 15145 3 10 . 1 1 2 2 LEU HG H 1 1.54 0.007 . 1 . . . . 2 LEU HG . 15145 3 11 . 1 1 2 2 LEU HD11 H 1 0.91 0.002 . 2 . . . . 2 LEU HD1 . 15145 3 12 . 1 1 2 2 LEU HD12 H 1 0.91 0.002 . 2 . . . . 2 LEU HD1 . 15145 3 13 . 1 1 2 2 LEU HD13 H 1 0.91 0.002 . 2 . . . . 2 LEU HD1 . 15145 3 14 . 1 1 2 2 LEU HD21 H 1 0.85 0.002 . 2 . . . . 2 LEU HD2 . 15145 3 15 . 1 1 2 2 LEU HD22 H 1 0.85 0.002 . 2 . . . . 2 LEU HD2 . 15145 3 16 . 1 1 2 2 LEU HD23 H 1 0.85 0.002 . 2 . . . . 2 LEU HD2 . 15145 3 17 . 1 1 3 3 TYR H H 1 8.22 0.002 . 1 . . . . 3 TYR H . 15145 3 18 . 1 1 3 3 TYR HA H 1 4.56 0.003 . 1 . . . . 3 TYR HA . 15145 3 19 . 1 1 3 3 TYR HB2 H 1 3.03 0.007 . 2 . . . . 3 TYR HB2 . 15145 3 20 . 1 1 3 3 TYR HB3 H 1 2.93 0.001 . 2 . . . . 3 TYR HB3 . 15145 3 21 . 1 1 3 3 TYR HD1 H 1 7.06 0.001 . 1 . . . . 3 TYR HD1 . 15145 3 22 . 1 1 3 3 TYR HD2 H 1 7.06 0.001 . 1 . . . . 3 TYR HD2 . 15145 3 23 . 1 1 3 3 TYR HE1 H 1 6.80 0.002 . 1 . . . . 3 TYR HE1 . 15145 3 24 . 1 1 3 3 TYR HE2 H 1 6.80 0.002 . 1 . . . . 3 TYR HE2 . 15145 3 25 . 1 1 4 4 GLU H H 1 8.43 0.001 . 1 . . . . 4 GLU H . 15145 3 26 . 1 1 4 4 GLU HA H 1 4.21 0.001 . 1 . . . . 4 GLU HA . 15145 3 27 . 1 1 4 4 GLU HB2 H 1 1.97 0.002 . 2 . . . . 4 GLU HB2 . 15145 3 28 . 1 1 4 4 GLU HB3 H 1 1.86 0.004 . 2 . . . . 4 GLU HB3 . 15145 3 29 . 1 1 4 4 GLU HG2 H 1 2.17 0.004 . 1 . . . . 4 GLU HG2 . 15145 3 30 . 1 1 4 4 GLU HG3 H 1 2.17 0.004 . 1 . . . . 4 GLU HG3 . 15145 3 31 . 1 1 5 5 ASN H H 1 8.57 0.004 . 1 . . . . 5 ASN H . 15145 3 32 . 1 1 5 5 ASN HA H 1 4.65 0.003 . 1 . . . . 5 ASN HA . 15145 3 33 . 1 1 5 5 ASN HB2 H 1 2.79 0.003 . 2 . . . . 5 ASN HB2 . 15145 3 34 . 1 1 5 5 ASN HB3 H 1 2.68 0.005 . 2 . . . . 5 ASN HB3 . 15145 3 35 . 1 1 5 5 ASN HD21 H 1 7.73 0.001 . 2 . . . . 5 ASN HD21 . 15145 3 36 . 1 1 5 5 ASN HD22 H 1 7.04 0.001 . 2 . . . . 5 ASN HD22 . 15145 3 37 . 1 1 6 6 LYS H H 1 8.29 0.002 . 1 . . . . 6 LYS H . 15145 3 38 . 1 1 6 6 LYS HA H 1 4.57 0.004 . 1 . . . . 6 LYS HA . 15145 3 39 . 1 1 6 6 LYS HB2 H 1 1.79 0.004 . 1 . . . . 6 LYS HB2 . 15145 3 40 . 1 1 6 6 LYS HB3 H 1 1.79 0.004 . 1 . . . . 6 LYS HB3 . 15145 3 41 . 1 1 6 6 LYS HG2 H 1 1.42 0.004 . 1 . . . . 6 LYS HG2 . 15145 3 42 . 1 1 6 6 LYS HG3 H 1 1.42 0.004 . 1 . . . . 6 LYS HG3 . 15145 3 43 . 1 1 6 6 LYS HD2 H 1 1.67 0.005 . 1 . . . . 6 LYS HD2 . 15145 3 44 . 1 1 6 6 LYS HD3 H 1 1.67 0.005 . 1 . . . . 6 LYS HD3 . 15145 3 45 . 1 1 6 6 LYS HE2 H 1 2.96 0.005 . 1 . . . . 6 LYS HE2 . 15145 3 46 . 1 1 6 6 LYS HE3 H 1 2.96 0.005 . 1 . . . . 6 LYS HE3 . 15145 3 47 . 1 1 7 7 PRO HA H 1 4.40 0.002 . 1 . . . . 7 PRO HA . 15145 3 48 . 1 1 7 7 PRO HB2 H 1 2.28 0.003 . 2 . . . . 7 PRO HB2 . 15145 3 49 . 1 1 7 7 PRO HB3 H 1 1.84 0.007 . 2 . . . . 7 PRO HB3 . 15145 3 50 . 1 1 7 7 PRO HG2 H 1 1.97 0.005 . 1 . . . . 7 PRO HG2 . 15145 3 51 . 1 1 7 7 PRO HG3 H 1 1.97 0.005 . 1 . . . . 7 PRO HG3 . 15145 3 52 . 1 1 7 7 PRO HD2 H 1 3.78 0.004 . 2 . . . . 7 PRO HD2 . 15145 3 53 . 1 1 7 7 PRO HD3 H 1 3.59 0.004 . 2 . . . . 7 PRO HD3 . 15145 3 54 . 1 1 8 8 ARG H H 1 8.61 0.002 . 1 . . . . 8 ARG H . 15145 3 55 . 1 1 8 8 ARG HA H 1 4.28 0.002 . 1 . . . . 8 ARG HA . 15145 3 56 . 1 1 8 8 ARG HB2 H 1 1.79 0.002 . 2 . . . . 8 ARG HB2 . 15145 3 57 . 1 1 8 8 ARG HB3 H 1 1.76 0.002 . 2 . . . . 8 ARG HB3 . 15145 3 58 . 1 1 8 8 ARG HG2 H 1 1.62 0.001 . 1 . . . . 8 ARG HG2 . 15145 3 59 . 1 1 8 8 ARG HG3 H 1 1.62 0.001 . 1 . . . . 8 ARG HG3 . 15145 3 60 . 1 1 8 8 ARG HD2 H 1 3.17 0.004 . 1 . . . . 8 ARG HD2 . 15145 3 61 . 1 1 8 8 ARG HD3 H 1 3.17 0.004 . 1 . . . . 8 ARG HD3 . 15145 3 62 . 1 1 8 8 ARG HE H 1 7.45 0.002 . 1 . . . . 8 ARG HE . 15145 3 63 . 1 1 9 9 ARG H H 1 8.52 0.002 . 1 . . . . 9 ARG H . 15145 3 64 . 1 1 9 9 ARG HA H 1 4.53 0.002 . 1 . . . . 9 ARG HA . 15145 3 65 . 1 1 9 9 ARG HB2 H 1 1.79 0.003 . 2 . . . . 9 ARG HB2 . 15145 3 66 . 1 1 9 9 ARG HB3 H 1 1.76 0.003 . 2 . . . . 9 ARG HB3 . 15145 3 67 . 1 1 9 9 ARG HG2 H 1 1.68 0.002 . 1 . . . . 9 ARG HG2 . 15145 3 68 . 1 1 9 9 ARG HG3 H 1 1.63 0.005 . 1 . . . . 9 ARG HG3 . 15145 3 69 . 1 1 9 9 ARG HD2 H 1 3.17 0.005 . 1 . . . . 9 ARG HD2 . 15145 3 70 . 1 1 9 9 ARG HD3 H 1 3.17 0.005 . 1 . . . . 9 ARG HD3 . 15145 3 71 . 1 1 9 9 ARG HE H 1 7.45 0.002 . 1 . . . . 9 ARG HE . 15145 3 72 . 1 1 10 10 PRO HA H 1 4.39 0.003 . 1 . . . . 10 PRO HA . 15145 3 73 . 1 1 10 10 PRO HB2 H 1 2.21 0.003 . 2 . . . . 10 PRO HB2 . 15145 3 74 . 1 1 10 10 PRO HB3 H 1 1.77 0.003 . 2 . . . . 10 PRO HB3 . 15145 3 75 . 1 1 10 10 PRO HG2 H 1 1.95 0.003 . 2 . . . . 10 PRO HG2 . 15145 3 76 . 1 1 10 10 PRO HG3 H 1 1.94 0.002 . 2 . . . . 10 PRO HG3 . 15145 3 77 . 1 1 10 10 PRO HD2 H 1 3.77 0.004 . 2 . . . . 10 PRO HD2 . 15145 3 78 . 1 1 10 10 PRO HD3 H 1 3.57 0.007 . 2 . . . . 10 PRO HD3 . 15145 3 79 . 1 1 11 11 TYR H H 1 8.33 0.003 . 1 . . . . 11 TYR H . 15145 3 80 . 1 1 11 11 TYR HA H 1 4.50 0.003 . 1 . . . . 11 TYR HA . 15145 3 81 . 1 1 11 11 TYR HB2 H 1 3.02 0.005 . 2 . . . . 11 TYR HB2 . 15145 3 82 . 1 1 11 11 TYR HB3 H 1 2.97 0.004 . 2 . . . . 11 TYR HB3 . 15145 3 83 . 1 1 11 11 TYR HD1 H 1 7.10 0.002 . 1 . . . . 11 TYR HD1 . 15145 3 84 . 1 1 11 11 TYR HD2 H 1 7.10 0.002 . 1 . . . . 11 TYR HD2 . 15145 3 85 . 1 1 11 11 TYR HE1 H 1 6.80 0.005 . 1 . . . . 11 TYR HE1 . 15145 3 86 . 1 1 11 11 TYR HE2 H 1 6.80 0.005 . 1 . . . . 11 TYR HE2 . 15145 3 87 . 1 1 12 12 ILE H H 1 8.07 0.002 . 1 . . . . 12 ILE H . 15145 3 88 . 1 1 12 12 ILE HA H 1 4.08 0.001 . 1 . . . . 12 ILE HA . 15145 3 89 . 1 1 12 12 ILE HB H 1 1.93 0.004 . 1 . . . . 12 ILE HB . 15145 3 90 . 1 1 12 12 ILE HG12 H 1 1.44 0.005 . 2 . . . . 12 ILE HG12 . 15145 3 91 . 1 1 12 12 ILE HG13 H 1 1.10 0.004 . 2 . . . . 12 ILE HG13 . 15145 3 92 . 1 1 12 12 ILE HG21 H 1 0.89 0.001 . 1 . . . . 12 ILE HG2 . 15145 3 93 . 1 1 12 12 ILE HG22 H 1 0.89 0.001 . 1 . . . . 12 ILE HG2 . 15145 3 94 . 1 1 12 12 ILE HG23 H 1 0.89 0.001 . 1 . . . . 12 ILE HG2 . 15145 3 95 . 1 1 12 12 ILE HD11 H 1 0.85 0.005 . 1 . . . . 12 ILE HD1 . 15145 3 96 . 1 1 12 12 ILE HD12 H 1 0.85 0.005 . 1 . . . . 12 ILE HD1 . 15145 3 97 . 1 1 12 12 ILE HD13 H 1 0.85 0.005 . 1 . . . . 12 ILE HD1 . 15145 3 98 . 1 1 13 13 LEU H H 1 7.87 0.002 . 1 . . . . 13 LEU H . 15145 3 99 . 1 1 13 13 LEU HA H 1 4.16 0.001 . 1 . . . . 13 LEU HA . 15145 3 100 . 1 1 13 13 LEU HB2 H 1 1.60 0.003 . 1 . . . . 13 LEU HB2 . 15145 3 101 . 1 1 13 13 LEU HB3 H 1 1.60 0.003 . 1 . . . . 13 LEU HB3 . 15145 3 102 . 1 1 13 13 LEU HG H 1 1.60 0.003 . 1 . . . . 13 LEU HG . 15145 3 103 . 1 1 13 13 LEU HD11 H 1 0.93 0.004 . 2 . . . . 13 LEU HD1 . 15145 3 104 . 1 1 13 13 LEU HD12 H 1 0.93 0.004 . 2 . . . . 13 LEU HD1 . 15145 3 105 . 1 1 13 13 LEU HD13 H 1 0.93 0.004 . 2 . . . . 13 LEU HD1 . 15145 3 106 . 1 1 13 13 LEU HD21 H 1 0.90 0.003 . 2 . . . . 13 LEU HD2 . 15145 3 107 . 1 1 13 13 LEU HD22 H 1 0.90 0.003 . 2 . . . . 13 LEU HD2 . 15145 3 108 . 1 1 13 13 LEU HD23 H 1 0.90 0.003 . 2 . . . . 13 LEU HD2 . 15145 3 stop_ save_