data_15287 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15287 _Entry.Title ; Backbone 1H Chemical Shift Assignments for N-Me-Phe12 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-06-06 _Entry.Accession_date 2007-06-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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 Jennifer Sabo . K. . 15287 2 Karen Harris . S. . 15287 3 Andrew Coley . M. . 15287 4 John Karas . A. . 15287 5 Joanne Casey . L. . 15287 6 'Yen Yee' Tan . . . 15287 7 Raymond Norton . S. . 15287 8 Andrew Hughes . B. . 15287 9 Denis Scanlon . . . 15287 10 Michael Foley . . . 15287 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15287 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 128 15287 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 2 . . 2009-04-17 2007-06-06 update BMRB 'complete entry citation' 15287 1 . . 2009-02-06 2007-06-06 original author 'original release' 15287 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15282 N-Me-Phe5 15287 BMRB 15284 N-Me-Leu8 15287 BMRB 15285 N-Me-Lys11 15287 BMRB 15291 N-Me-Gly13 15287 BMRB 15292 N-Me-Ser14 15287 BMRB 15293 N-Me-Leu8/N-Me-Ser14 15287 BMRB 15294 N-Me-Val1/N-Me-Leu8/N-Me-Ser14 15287 stop_ save_ ############### # Citations # ############### save_N-Me-Phe12_citation _Citation.Sf_category citations _Citation.Sf_framecode N-Me-Phe12_citation _Citation.Entry_ID 15287 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19164290 _Citation.Full_citation . _Citation.Title 'Rapid optimization of a peptide inhibitor of malaria parasite invasion by comprehensive N-methyl scanning.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 284 _Citation.Journal_issue 14 _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 9361 _Citation.Page_last 9371 _Citation.Year 2009 _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 Karen Harris . S. . 15287 1 2 Joanne Casey . L. . 15287 1 3 Andrew Coley . M. . 15287 1 4 John Karas . A. . 15287 1 5 Jennifer Sabo . K. . 15287 1 6 'Yen Yee' Tan . . . 15287 1 7 Olan Dolezal . . . 15287 1 8 Raymond Norton . S. . 15287 1 9 Andrew Hughes . B. . 15287 1 10 Denis Scanlon . . . 15287 1 11 Michael Foley . . . 15287 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15287 _Assembly.ID 1 _Assembly.Name N-Me-Phe12 _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 'Methylation of the backbone amide for Phe12' _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 N-Me-Phe12 1 $N-Me-Phe12 A . yes native no no . . . 15287 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N-Me-Phe12 _Entity.Sf_category entity _Entity.Sf_framecode N-Me-Phe12 _Entity.Entry_ID 15287 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name N-Me-Phe12 _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 ; VFAEFLPLFSKXGSRMHILK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Methylation of backbone amide for Phe12' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _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 . VAL . 15287 1 2 . PHE . 15287 1 3 . ALA . 15287 1 4 . GLU . 15287 1 5 . PHE . 15287 1 6 . LEU . 15287 1 7 . PRO . 15287 1 8 . LEU . 15287 1 9 . PHE . 15287 1 10 . SER . 15287 1 11 . LYS . 15287 1 12 . MEA . 15287 1 13 . GLY . 15287 1 14 . SER . 15287 1 15 . ARG . 15287 1 16 . MET . 15287 1 17 . HIS . 15287 1 18 . ILE . 15287 1 19 . LEU . 15287 1 20 . LYS . 15287 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 . VAL 1 1 15287 1 . PHE 2 2 15287 1 . ALA 3 3 15287 1 . GLU 4 4 15287 1 . PHE 5 5 15287 1 . LEU 6 6 15287 1 . PRO 7 7 15287 1 . LEU 8 8 15287 1 . PHE 9 9 15287 1 . SER 10 10 15287 1 . LYS 11 11 15287 1 . MEA 12 12 15287 1 . GLY 13 13 15287 1 . SER 14 14 15287 1 . ARG 15 15 15287 1 . MET 16 16 15287 1 . HIS 17 17 15287 1 . ILE 18 18 15287 1 . LEU 19 19 15287 1 . LYS 20 20 15287 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 15287 _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 $N-Me-Phe12 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15287 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 15287 _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 $N-Me-Phe12 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'solid-phase peptide synthesis' . . 15287 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MEA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MEA _Chem_comp.Entry_ID 15287 _Chem_comp.ID MEA _Chem_comp.Provenance . _Chem_comp.Name N-METHYLPHENYLALANINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code MEA _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 'C10 H13 N O2' _Chem_comp.Formula_weight 179.216 _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 Thu Jun 21 22:49:45 2007 ; _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 CNC(Cc1ccccc1)C(=O)O SMILES OpenEye/OEToolkits 1.4.2 15287 MEA CNC(Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 2.87 15287 MEA CN[C@@H](Cc1ccccc1)C(=O)O SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15287 MEA CN[C@@H](Cc1ccccc1)C(O)=O SMILES CACTVS 2.87 15287 MEA InChI=1/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1 INCHI InChi 1 15287 MEA 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)-2-methylamino-3-phenyl-propanoic acid' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15287 MEA 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 . . . . . . . . . . . . . . . 15287 MEA C' . C' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA C1 . C1 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA C1' . C1' . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15287 MEA C2' . C2' . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15287 MEA C3 . C3 . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA C3' . C3' . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15287 MEA C4' . C4' . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15287 MEA C5' . C5' . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15287 MEA C6' . C6' . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15287 MEA H . H . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA H1C1 . H1C1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA H1C2 . H1C2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA H1C3 . H1C3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA H2' . H2' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA H3 . H3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA H3' . H3' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA H4' . H4' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA H5' . H5' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA H6' . H6' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA H'C1 . H'C1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA H'C2 . H'C2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA HXT . HXT . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15287 MEA OXT . OXT . . O . N . 0 . . . . no yes . . . . . . . . . . . . . . . 15287 MEA 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 C1 N . . . . 15287 MEA 2 . SING C1 H1C1 . . . . 15287 MEA 3 . SING C1 H1C2 . . . . 15287 MEA 4 . SING C1 H1C3 . . . . 15287 MEA 5 . SING N C3 . . . . 15287 MEA 6 . SING N H . . . . 15287 MEA 7 . SING C3 C . . . . 15287 MEA 8 . SING C3 C' . . . . 15287 MEA 9 . SING C3 H3 . . . . 15287 MEA 10 . DOUB C O . . . . 15287 MEA 11 . SING C OXT . . . . 15287 MEA 12 . SING C' C1' . . . . 15287 MEA 13 . SING C' H'C1 . . . . 15287 MEA 14 . SING C' H'C2 . . . . 15287 MEA 15 . DOUB C1' C2' . . . . 15287 MEA 16 . SING C1' C6' . . . . 15287 MEA 17 . SING C2' C3' . . . . 15287 MEA 18 . SING C2' H2' . . . . 15287 MEA 19 . DOUB C3' C4' . . . . 15287 MEA 20 . SING C3' H3' . . . . 15287 MEA 21 . SING C4' C5' . . . . 15287 MEA 22 . SING C4' H4' . . . . 15287 MEA 23 . DOUB C5' C6' . . . . 15287 MEA 24 . SING C5' H5' . . . . 15287 MEA 25 . SING C6' H6' . . . . 15287 MEA 26 . SING OXT HXT . . . . 15287 MEA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15287 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '95 % H2O / 5 % 2H2O' _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 N-Me-Phe12 'natural abundance' . . 1 $N-Me-Phe12 . . 1.7 . . mM . . . . 15287 1 2 H2O . . . . . . . 95 . . % . . . . 15287 1 3 D2O . . . . . . . 5 . . % . . . . 15287 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 15287 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.7 0.2 pH 15287 1 pressure 1 . atm 15287 1 temperature 278 0.1 K 15287 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15287 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15287 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15287 1 processing 15287 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 15287 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 15287 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 15287 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 15287 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15287 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15287 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15287 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 15287 _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 0.0 internal direct 1.0 . . . . . . . . . 15287 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 15287 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 15287 1 2 '2D 1H-1H NOESY' . . . 15287 1 3 '2D DQF-COSY' . . . 15287 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 15287 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 VAL HA H 1 3.76 0.02 . 1 . . . . 1 VAL HA . 15287 1 2 . 1 1 1 1 VAL HB H 1 2.18 0.02 . 1 . . . . 1 VAL HB . 15287 1 3 . 1 1 1 1 VAL HG11 H 1 1.00 0.02 . 1 . . . . 1 VAL HG1 . 15287 1 4 . 1 1 1 1 VAL HG12 H 1 1.00 0.02 . 1 . . . . 1 VAL HG1 . 15287 1 5 . 1 1 1 1 VAL HG13 H 1 1.00 0.02 . 1 . . . . 1 VAL HG1 . 15287 1 6 . 1 1 2 2 PHE H H 1 8.82 0.02 . 1 . . . . 2 PHE H . 15287 1 7 . 1 1 2 2 PHE HA H 1 4.65 0.02 . 1 . . . . 2 PHE HA . 15287 1 8 . 1 1 2 2 PHE HB3 H 1 3.08 0.02 . 1 . . . . 2 PHE HB3 . 15287 1 9 . 1 1 2 2 PHE HD1 H 1 7.27 0.02 . 1 . . . . 2 PHE HD1 . 15287 1 10 . 1 1 2 2 PHE HE1 H 1 7.36 0.02 . 1 . . . . 2 PHE HE1 . 15287 1 11 . 1 1 3 3 ALA H H 1 8.40 0.02 . 1 . . . . 3 ALA H . 15287 1 12 . 1 1 3 3 ALA HA H 1 4.21 0.02 . 1 . . . . 3 ALA HA . 15287 1 13 . 1 1 3 3 ALA HB1 H 1 1.26 0.02 . 1 . . . . 3 ALA HB . 15287 1 14 . 1 1 3 3 ALA HB2 H 1 1.26 0.02 . 1 . . . . 3 ALA HB . 15287 1 15 . 1 1 3 3 ALA HB3 H 1 1.26 0.02 . 1 . . . . 3 ALA HB . 15287 1 16 . 1 1 4 4 GLU H H 1 8.26 0.02 . 1 . . . . 4 GLU H . 15287 1 17 . 1 1 4 4 GLU HA H 1 4.11 0.02 . 1 . . . . 4 GLU HA . 15287 1 18 . 1 1 4 4 GLU HB2 H 1 1.84 0.02 . 2 . . . . 4 GLU HB2 . 15287 1 19 . 1 1 4 4 GLU HB3 H 1 1.88 0.02 . 2 . . . . 4 GLU HB3 . 15287 1 20 . 1 1 4 4 GLU HG2 H 1 2.11 0.02 . 2 . . . . 4 GLU HG2 . 15287 1 21 . 1 1 4 4 GLU HG3 H 1 2.19 0.02 . 2 . . . . 4 GLU HG3 . 15287 1 22 . 1 1 5 5 PHE H H 1 8.41 0.02 . 1 . . . . 5 PHE H . 15287 1 23 . 1 1 5 5 PHE HA H 1 4.64 0.02 . 1 . . . . 5 PHE HA . 15287 1 24 . 1 1 5 5 PHE HB2 H 1 3.01 0.02 . 2 . . . . 5 PHE HB2 . 15287 1 25 . 1 1 5 5 PHE HB3 H 1 3.09 0.02 . 2 . . . . 5 PHE HB3 . 15287 1 26 . 1 1 5 5 PHE HD1 H 1 7.24 0.02 . 1 . . . . 5 PHE HD1 . 15287 1 27 . 1 1 5 5 PHE HE1 H 1 7.32 0.02 . 1 . . . . 5 PHE HE1 . 15287 1 28 . 1 1 6 6 LEU H H 1 8.21 0.02 . 1 . . . . 6 LEU H . 15287 1 29 . 1 1 6 6 LEU HA H 1 4.59 0.02 . 1 . . . . 6 LEU HA . 15287 1 30 . 1 1 6 6 LEU HB3 H 1 1.55 0.02 . 1 . . . . 6 LEU HB3 . 15287 1 31 . 1 1 6 6 LEU HD21 H 1 0.89 0.02 . 1 . . . . 6 LEU HD2 . 15287 1 32 . 1 1 6 6 LEU HD22 H 1 0.89 0.02 . 1 . . . . 6 LEU HD2 . 15287 1 33 . 1 1 6 6 LEU HD23 H 1 0.89 0.02 . 1 . . . . 6 LEU HD2 . 15287 1 34 . 1 1 6 6 LEU HG H 1 1.49 0.02 . 1 . . . . 6 LEU HG . 15287 1 35 . 1 1 7 7 PRO HA H 1 4.29 0.02 . 1 . . . . 7 PRO HA . 15287 1 36 . 1 1 7 7 PRO HB2 H 1 1.75 0.02 . 2 . . . . 7 PRO HB2 . 15287 1 37 . 1 1 7 7 PRO HB3 H 1 2.21 0.02 . 2 . . . . 7 PRO HB3 . 15287 1 38 . 1 1 7 7 PRO HD2 H 1 3.57 0.02 . 2 . . . . 7 PRO HD2 . 15287 1 39 . 1 1 7 7 PRO HD3 H 1 3.68 0.02 . 2 . . . . 7 PRO HD3 . 15287 1 40 . 1 1 7 7 PRO HG3 H 1 1.98 0.02 . 1 . . . . 7 PRO HG3 . 15287 1 41 . 1 1 8 8 LEU H H 1 8.34 0.02 . 1 . . . . 8 LEU H . 15287 1 42 . 1 1 8 8 LEU HA H 1 4.19 0.02 . 1 . . . . 8 LEU HA . 15287 1 43 . 1 1 8 8 LEU HB3 H 1 1.53 0.02 . 1 . . . . 8 LEU HB3 . 15287 1 44 . 1 1 8 8 LEU HD11 H 1 0.82 0.02 . 1 . . . . 8 LEU HD1 . 15287 1 45 . 1 1 8 8 LEU HD12 H 1 0.82 0.02 . 1 . . . . 8 LEU HD1 . 15287 1 46 . 1 1 8 8 LEU HD13 H 1 0.82 0.02 . 1 . . . . 8 LEU HD1 . 15287 1 47 . 1 1 8 8 LEU HD21 H 1 0.89 0.02 . 1 . . . . 8 LEU HD2 . 15287 1 48 . 1 1 8 8 LEU HD22 H 1 0.89 0.02 . 1 . . . . 8 LEU HD2 . 15287 1 49 . 1 1 8 8 LEU HD23 H 1 0.89 0.02 . 1 . . . . 8 LEU HD2 . 15287 1 50 . 1 1 8 8 LEU HG H 1 1.37 0.02 . 1 . . . . 8 LEU HG . 15287 1 51 . 1 1 9 9 PHE H H 1 8.21 0.02 . 1 . . . . 9 PHE H . 15287 1 52 . 1 1 9 9 PHE HA H 1 4.63 0.02 . 1 . . . . 9 PHE HA . 15287 1 53 . 1 1 9 9 PHE HB2 H 1 3.00 0.02 . 2 . . . . 9 PHE HB2 . 15287 1 54 . 1 1 9 9 PHE HB3 H 1 3.11 0.02 . 2 . . . . 9 PHE HB3 . 15287 1 55 . 1 1 9 9 PHE HD1 H 1 7.22 0.02 . 1 . . . . 9 PHE HD1 . 15287 1 56 . 1 1 9 9 PHE HE1 H 1 7.33 0.02 . 1 . . . . 9 PHE HE1 . 15287 1 57 . 1 1 10 10 SER H H 1 8.18 0.02 . 1 . . . . 10 SER H . 15287 1 58 . 1 1 10 10 SER HA H 1 4.34 0.02 . 1 . . . . 10 SER HA . 15287 1 59 . 1 1 10 10 SER HB2 H 1 3.66 0.02 . 2 . . . . 10 SER HB2 . 15287 1 60 . 1 1 10 10 SER HB3 H 1 3.73 0.02 . 2 . . . . 10 SER HB3 . 15287 1 61 . 1 1 11 11 LYS H H 1 8.24 0.02 . 1 . . . . 11 LYS H . 15287 1 62 . 1 1 11 11 LYS HA H 1 4.63 0.02 . 1 . . . . 11 LYS HA . 15287 1 63 . 1 1 11 11 LYS HB3 H 1 1.59 0.02 . 1 . . . . 11 LYS HB3 . 15287 1 64 . 1 1 11 11 LYS HD3 H 1 1.65 0.02 . 1 . . . . 11 LYS HD3 . 15287 1 65 . 1 1 11 11 LYS HE3 H 1 2.95 0.02 . 1 . . . . 11 LYS HE3 . 15287 1 66 . 1 1 11 11 LYS HG3 H 1 1.27 0.02 . 1 . . . . 11 LYS HG3 . 15287 1 67 . 1 1 11 11 LYS HZ1 H 1 7.61 0.02 . 1 . . . . 11 LYS HZ . 15287 1 68 . 1 1 11 11 LYS HZ2 H 1 7.61 0.02 . 1 . . . . 11 LYS HZ . 15287 1 69 . 1 1 11 11 LYS HZ3 H 1 7.61 0.02 . 1 . . . . 11 LYS HZ . 15287 1 70 . 1 1 12 12 MEA H H 1 2.25 0.02 . 1 . . . . 12 MEA H . 15287 1 71 . 1 1 12 12 MEA HA H 1 4.95 0.02 . 1 . . . . 12 MEA HA . 15287 1 72 . 1 1 12 12 MEA HB2 H 1 3.15 0.02 . 2 . . . . 12 MEA HB2 . 15287 1 73 . 1 1 12 12 MEA HB3 H 1 3.36 0.02 . 2 . . . . 12 MEA HB3 . 15287 1 74 . 1 1 12 12 MEA HD1 H 1 7.25 0.02 . 1 . . . . 12 MEA HD1 . 15287 1 75 . 1 1 12 12 MEA HE1 H 1 7.36 0.02 . 1 . . . . 12 MEA HE1 . 15287 1 76 . 1 1 13 13 GLY H H 1 8.40 0.02 . 1 . . . . 13 GLY H . 15287 1 77 . 1 1 13 13 GLY HA3 H 1 3.94 0.02 . 1 . . . . 13 GLY HA3 . 15287 1 78 . 1 1 14 14 SER H H 1 8.34 0.02 . 1 . . . . 14 SER H . 15287 1 79 . 1 1 14 14 SER HA H 1 4.46 0.02 . 1 . . . . 14 SER HA . 15287 1 80 . 1 1 14 14 SER HB3 H 1 3.92 0.02 . 1 . . . . 14 SER HB3 . 15287 1 81 . 1 1 15 15 ARG H H 1 8.53 0.02 . 1 . . . . 15 ARG H . 15287 1 82 . 1 1 15 15 ARG HA H 1 4.35 0.02 . 1 . . . . 15 ARG HA . 15287 1 83 . 1 1 15 15 ARG HB2 H 1 1.76 0.02 . 2 . . . . 15 ARG HB2 . 15287 1 84 . 1 1 15 15 ARG HB3 H 1 1.88 0.02 . 2 . . . . 15 ARG HB3 . 15287 1 85 . 1 1 15 15 ARG HD3 H 1 3.18 0.02 . 1 . . . . 15 ARG HD3 . 15287 1 86 . 1 1 15 15 ARG HE H 1 7.23 0.02 . 1 . . . . 15 ARG HE . 15287 1 87 . 1 1 15 15 ARG HG3 H 1 1.63 0.02 . 1 . . . . 15 ARG HG3 . 15287 1 88 . 1 1 16 16 MET H H 1 8.35 0.02 . 1 . . . . 16 MET H . 15287 1 89 . 1 1 16 16 MET HA H 1 4.41 0.02 . 1 . . . . 16 MET HA . 15287 1 90 . 1 1 16 16 MET HB3 H 1 1.96 0.02 . 1 . . . . 16 MET HB3 . 15287 1 91 . 1 1 16 16 MET HG2 H 1 2.47 0.02 . 2 . . . . 16 MET HG2 . 15287 1 92 . 1 1 16 16 MET HG3 H 1 2.52 0.02 . 2 . . . . 16 MET HG3 . 15287 1 93 . 1 1 17 17 HIS H H 1 8.66 0.02 . 1 . . . . 17 HIS H . 15287 1 94 . 1 1 17 17 HIS HA H 1 4.72 0.02 . 1 . . . . 17 HIS HA . 15287 1 95 . 1 1 17 17 HIS HB2 H 1 3.12 0.02 . 2 . . . . 17 HIS HB2 . 15287 1 96 . 1 1 17 17 HIS HB3 H 1 3.22 0.02 . 2 . . . . 17 HIS HB3 . 15287 1 97 . 1 1 17 17 HIS HD2 H 1 7.24 0.02 . 1 . . . . 17 HIS HD2 . 15287 1 98 . 1 1 17 17 HIS HE1 H 1 8.59 0.02 . 1 . . . . 17 HIS HE1 . 15287 1 99 . 1 1 18 18 ILE H H 1 8.36 0.02 . 1 . . . . 18 ILE H . 15287 1 100 . 1 1 18 18 ILE HA H 1 4.12 0.02 . 1 . . . . 18 ILE HA . 15287 1 101 . 1 1 18 18 ILE HB H 1 1.81 0.02 . 1 . . . . 18 ILE HB . 15287 1 102 . 1 1 18 18 ILE HD11 H 1 0.84 0.02 . 1 . . . . 18 ILE HD1 . 15287 1 103 . 1 1 18 18 ILE HD12 H 1 0.84 0.02 . 1 . . . . 18 ILE HD1 . 15287 1 104 . 1 1 18 18 ILE HD13 H 1 0.84 0.02 . 1 . . . . 18 ILE HD1 . 15287 1 105 . 1 1 18 18 ILE HG12 H 1 1.16 0.02 . 1 . . . . 18 ILE HG12 . 15287 1 106 . 1 1 18 18 ILE HG13 H 1 1.45 0.02 . 1 . . . . 18 ILE HG13 . 15287 1 107 . 1 1 18 18 ILE HG21 H 1 0.88 0.02 . 1 . . . . 18 ILE HG2 . 15287 1 108 . 1 1 18 18 ILE HG22 H 1 0.88 0.02 . 1 . . . . 18 ILE HG2 . 15287 1 109 . 1 1 18 18 ILE HG23 H 1 0.88 0.02 . 1 . . . . 18 ILE HG2 . 15287 1 110 . 1 1 19 19 LEU H H 1 8.54 0.02 . 1 . . . . 19 LEU H . 15287 1 111 . 1 1 19 19 LEU HA H 1 4.38 0.02 . 1 . . . . 19 LEU HA . 15287 1 112 . 1 1 19 19 LEU HB3 H 1 1.62 0.02 . 1 . . . . 19 LEU HB3 . 15287 1 113 . 1 1 19 19 LEU HD11 H 1 0.87 0.02 . 1 . . . . 19 LEU HD1 . 15287 1 114 . 1 1 19 19 LEU HD12 H 1 0.87 0.02 . 1 . . . . 19 LEU HD1 . 15287 1 115 . 1 1 19 19 LEU HD13 H 1 0.87 0.02 . 1 . . . . 19 LEU HD1 . 15287 1 116 . 1 1 19 19 LEU HD21 H 1 0.93 0.02 . 1 . . . . 19 LEU HD2 . 15287 1 117 . 1 1 19 19 LEU HD22 H 1 0.93 0.02 . 1 . . . . 19 LEU HD2 . 15287 1 118 . 1 1 19 19 LEU HD23 H 1 0.93 0.02 . 1 . . . . 19 LEU HD2 . 15287 1 119 . 1 1 20 20 LYS H H 1 7.99 0.02 . 1 . . . . 20 LYS H . 15287 1 120 . 1 1 20 20 LYS HA H 1 4.14 0.02 . 1 . . . . 20 LYS HA . 15287 1 121 . 1 1 20 20 LYS HB2 H 1 1.71 0.02 . 2 . . . . 20 LYS HB2 . 15287 1 122 . 1 1 20 20 LYS HB3 H 1 1.79 0.02 . 2 . . . . 20 LYS HB3 . 15287 1 123 . 1 1 20 20 LYS HD3 H 1 1.66 0.02 . 1 . . . . 20 LYS HD3 . 15287 1 124 . 1 1 20 20 LYS HE3 H 1 2.98 0.02 . 1 . . . . 20 LYS HE3 . 15287 1 125 . 1 1 20 20 LYS HG3 H 1 1.38 0.02 . 1 . . . . 20 LYS HG3 . 15287 1 126 . 1 1 20 20 LYS HZ1 H 1 7.59 0.02 . 1 . . . . 20 LYS HZ . 15287 1 127 . 1 1 20 20 LYS HZ2 H 1 7.59 0.02 . 1 . . . . 20 LYS HZ . 15287 1 128 . 1 1 20 20 LYS HZ3 H 1 7.59 0.02 . 1 . . . . 20 LYS HZ . 15287 1 stop_ save_