data_15384 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15384 _Entry.Title ; Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets II: Halothane Effects on Structure and Dynamics ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-17 _Entry.Accession_date 2007-07-17 _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 Tanxing Cui . . . 15384 2 Vasyl Bondarenko . . . 15384 3 Dejian Ma . . . 15384 4 Christian Canlas . . . 15384 5 Nicole Brandon . R. . 15384 6 Jonas Johansson . S. . 15384 7 Pei Tang . . . 15384 8 Yan Xu . . . 15384 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15384 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ALPHA HELIX' . 15384 'ANESTHETIC BINDING' . 15384 'FOUR-ALPHA-HELIX BUNDLE' . 15384 'HOMO DIMER' . 15384 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15384 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 177 15384 '15N chemical shifts' 61 15384 '1H chemical shifts' 411 15384 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 . . 2008-07-03 2007-07-17 update BMRB 'complete entry citation' 15384 1 . . 2008-03-13 2007-07-17 original author 'original release' 15384 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JST 'BMRB Entry Tracking System' 15384 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15384 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18310240 _Citation.Full_citation . _Citation.Title 'Four-alpha-helix bundle with designed anesthetic binding pockets. Part I: structural and dynamical analyses' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 94 _Citation.Journal_issue 11 _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 4454 _Citation.Page_last 4463 _Citation.Year 2008 _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 Dejian Ma . . . 15384 1 2 N. Brandon . R. . 15384 1 3 Tanxing Cui . . . 15384 1 4 Vasyl Bondarenko . . . 15384 1 5 Christian Canlas . R. . 15384 1 6 Jonas Johansson . S. . 15384 1 7 Pei Tang . . . 15384 1 8 Yan Xu . . . 15384 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ALPHA HELIX' 15384 1 'ANESTHETIC BINDING' 15384 1 'FOUR-ALPHA-HELIX BUNDLE' 15384 1 'HOMO DIMER' 15384 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15384 _Assembly.ID 1 _Assembly.Name '4HB homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 '4HB, 1' 1 $4HB A . yes native yes no . . . 15384 1 2 '4HB, 2' 1 $4HB B . yes native yes no . . . 15384 1 3 Halothane 2 $HLT C . no native no no . . . 15384 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_4HB _Entity.Sf_category entity _Entity.Sf_framecode 4HB _Entity.Entry_ID 15384 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 4HB _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKKLREEAAKLFEEWKKLAE EAAKLLEGGGGGGGGELMKL CEEAAKKAEELFKLAEERLK KL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6877.155 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15021 . Four-alpha-helix_bundle . . . . . 100.00 62 100.00 100.00 1.36e-27 . . . . 15384 1 2 no BMRB 17056 . Aa2 . . . . . 100.00 62 100.00 100.00 1.36e-27 . . . . 15384 1 3 no PDB 2I7U . "Structural And Dynamical Analysis Of A Four-Alpha-Helix Bundle With Designed Anesthetic Binding Pockets" . . . . . 100.00 62 100.00 100.00 1.36e-27 . . . . 15384 1 4 no PDB 2JST . "Four-Alpha-Helix Bundle With Designed Anesthetic Binding Pockets Ii: Halothane Effects On Structure And Dynamics" . . . . . 100.00 62 100.00 100.00 1.36e-27 . . . . 15384 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 15384 1 2 . LYS . 15384 1 3 . LYS . 15384 1 4 . LEU . 15384 1 5 . ARG . 15384 1 6 . GLU . 15384 1 7 . GLU . 15384 1 8 . ALA . 15384 1 9 . ALA . 15384 1 10 . LYS . 15384 1 11 . LEU . 15384 1 12 . PHE . 15384 1 13 . GLU . 15384 1 14 . GLU . 15384 1 15 . TRP . 15384 1 16 . LYS . 15384 1 17 . LYS . 15384 1 18 . LEU . 15384 1 19 . ALA . 15384 1 20 . GLU . 15384 1 21 . GLU . 15384 1 22 . ALA . 15384 1 23 . ALA . 15384 1 24 . LYS . 15384 1 25 . LEU . 15384 1 26 . LEU . 15384 1 27 . GLU . 15384 1 28 . GLY . 15384 1 29 . GLY . 15384 1 30 . GLY . 15384 1 31 . GLY . 15384 1 32 . GLY . 15384 1 33 . GLY . 15384 1 34 . GLY . 15384 1 35 . GLY . 15384 1 36 . GLU . 15384 1 37 . LEU . 15384 1 38 . MET . 15384 1 39 . LYS . 15384 1 40 . LEU . 15384 1 41 . CYS . 15384 1 42 . GLU . 15384 1 43 . GLU . 15384 1 44 . ALA . 15384 1 45 . ALA . 15384 1 46 . LYS . 15384 1 47 . LYS . 15384 1 48 . ALA . 15384 1 49 . GLU . 15384 1 50 . GLU . 15384 1 51 . LEU . 15384 1 52 . PHE . 15384 1 53 . LYS . 15384 1 54 . LEU . 15384 1 55 . ALA . 15384 1 56 . GLU . 15384 1 57 . GLU . 15384 1 58 . ARG . 15384 1 59 . LEU . 15384 1 60 . LYS . 15384 1 61 . LYS . 15384 1 62 . LEU . 15384 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 . MET 1 1 15384 1 . LYS 2 2 15384 1 . LYS 3 3 15384 1 . LEU 4 4 15384 1 . ARG 5 5 15384 1 . GLU 6 6 15384 1 . GLU 7 7 15384 1 . ALA 8 8 15384 1 . ALA 9 9 15384 1 . LYS 10 10 15384 1 . LEU 11 11 15384 1 . PHE 12 12 15384 1 . GLU 13 13 15384 1 . GLU 14 14 15384 1 . TRP 15 15 15384 1 . LYS 16 16 15384 1 . LYS 17 17 15384 1 . LEU 18 18 15384 1 . ALA 19 19 15384 1 . GLU 20 20 15384 1 . GLU 21 21 15384 1 . ALA 22 22 15384 1 . ALA 23 23 15384 1 . LYS 24 24 15384 1 . LEU 25 25 15384 1 . LEU 26 26 15384 1 . GLU 27 27 15384 1 . GLY 28 28 15384 1 . GLY 29 29 15384 1 . GLY 30 30 15384 1 . GLY 31 31 15384 1 . GLY 32 32 15384 1 . GLY 33 33 15384 1 . GLY 34 34 15384 1 . GLY 35 35 15384 1 . GLU 36 36 15384 1 . LEU 37 37 15384 1 . MET 38 38 15384 1 . LYS 39 39 15384 1 . LEU 40 40 15384 1 . CYS 41 41 15384 1 . GLU 42 42 15384 1 . GLU 43 43 15384 1 . ALA 44 44 15384 1 . ALA 45 45 15384 1 . LYS 46 46 15384 1 . LYS 47 47 15384 1 . ALA 48 48 15384 1 . GLU 49 49 15384 1 . GLU 50 50 15384 1 . LEU 51 51 15384 1 . PHE 52 52 15384 1 . LYS 53 53 15384 1 . LEU 54 54 15384 1 . ALA 55 55 15384 1 . GLU 56 56 15384 1 . GLU 57 57 15384 1 . ARG 58 58 15384 1 . LEU 59 59 15384 1 . LYS 60 60 15384 1 . LYS 61 61 15384 1 . LEU 62 62 15384 1 stop_ save_ save_HLT _Entity.Sf_category entity _Entity.Sf_framecode HLT _Entity.Entry_ID 15384 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HLT _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HLT _Entity.Nonpolymer_comp_label $chem_comp_HLT _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . HLT . 15384 2 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 15384 _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 $4HB . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15384 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 15384 _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 $4HB . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 codon plus DE3-RP' . . . . . . . . . . . . . . . 'not applicable' . . . . . . 15384 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HLT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HLT _Chem_comp.Entry_ID 15384 _Chem_comp.ID HLT _Chem_comp.Provenance . _Chem_comp.Name 2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HLT _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 'C2 H Br Cl F3' _Chem_comp.Formula_weight 197.382 _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 21:34:19 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 C(C(F)(F)F)(Cl)Br SMILES OpenEye/OEToolkits 1.4.2 15384 HLT [C@@H](C(F)(F)F)(Cl)Br SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15384 HLT FC(F)(F)C(Cl)Br SMILES_CANONICAL CACTVS 2.87 15384 HLT FC(F)(F)[C@H](Cl)Br SMILES CACTVS 2.87 15384 HLT InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1 INCHI InChi 1 15384 HLT 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 (2R)-2-bromo-2-chloro-1,1,1-trifluoro-ethane 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15384 HLT 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 BR . BR . . BR . N . 0 . . . . no no . . . . . . . . . . . . . . . 15384 HLT C1 . C1 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15384 HLT C2 . C2 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15384 HLT CL . CL . . CL . N . 0 . . . . no no . . . . . . . . . . . . . . . 15384 HLT F1 . F1 . . F . N . 0 . . . . no no . . . . . . . . . . . . . . . 15384 HLT F2 . F2 . . F . N . 0 . . . . no no . . . . . . . . . . . . . . . 15384 HLT F3 . F3 . . F . N . 0 . . . . no no . . . . . . . . . . . . . . . 15384 HLT HC1 . HC1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15384 HLT 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 F1 C2 . . . . 15384 HLT 2 . SING C2 F2 . . . . 15384 HLT 3 . SING C2 F3 . . . . 15384 HLT 4 . SING C2 C1 . . . . 15384 HLT 5 . SING C1 BR . . . . 15384 HLT 6 . SING C1 CL . . . . 15384 HLT 7 . SING C1 HC1 . . . . 15384 HLT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15384 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 4HB '[U-13C; U-15N]' . . 1 $4HB . . 0.5 . . mM . . . . 15384 1 2 Halothane . . . 2 $HLT . . 2.2 . . mM . . . . 15384 1 3 H2O . . . . . . . 90 . . % . . . . 15384 1 4 D2O . . . . . . . 10 . . % . . . . 15384 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 15384 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 15384 1 pH 4.5 . pH 15384 1 pressure 1 . atm 15384 1 temperature 308 . K 15384 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15384 _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 . . 15384 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15384 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15384 _Software.ID 2 _Software.Name NMRPipe _Software.Version '2.4 Rev 2006.095.11.35' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15384 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15384 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15384 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15384 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15384 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15384 _Software.ID 4 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15384 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15384 4 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 15384 _Software.ID 5 _Software.Name AutoAssign _Software.Version 2.2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' . . 15384 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15384 5 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 15384 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15384 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 15384 _NMR_spectrometer.ID 3 _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 15384 _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 . 800 . . . 15384 1 2 spectrometer_2 Bruker Avance . 700 . . . 15384 1 3 spectrometer_3 Bruker Avance . 600 . . . 15384 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 15384 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15384 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15384 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15384 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15384 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15384 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15384 1 7 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15384 1 8 R1 no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15384 1 9 R2 no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15384 1 10 'Heteronuclear NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15384 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 15384 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15384 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15384 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15384 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 15384 _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-15N HSQC' . . . 15384 1 6 '3D 1H-15N NOESY' . . . 15384 1 7 '3D HCCH-COSY' . . . 15384 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 MET CA C 13 55.158 0.020 . 1 . . . . 1 M CA . 15384 1 2 . 1 1 1 1 MET CB C 13 33.162 0.020 . 1 . . . . 1 M CB . 15384 1 3 . 1 1 2 2 LYS H H 1 8.820 0.001 . 1 . . . . 2 K H . 15384 1 4 . 1 1 2 2 LYS HA H 1 4.712 0.002 . 1 . . . . 2 K HA . 15384 1 5 . 1 1 2 2 LYS HB2 H 1 1.837 0.009 . 2 . . . . 2 K QB . 15384 1 6 . 1 1 2 2 LYS HB3 H 1 1.837 0.009 . 2 . . . . 2 K QB . 15384 1 7 . 1 1 2 2 LYS HD2 H 1 1.837 0.002 . 2 . . . . 2 K QD . 15384 1 8 . 1 1 2 2 LYS HD3 H 1 1.837 0.002 . 2 . . . . 2 K QD . 15384 1 9 . 1 1 2 2 LYS HE2 H 1 3.041 0.002 . 2 . . . . 2 K QE . 15384 1 10 . 1 1 2 2 LYS HE3 H 1 3.041 0.002 . 2 . . . . 2 K QE . 15384 1 11 . 1 1 2 2 LYS HG2 H 1 1.527 0.002 . 2 . . . . 2 K QG . 15384 1 12 . 1 1 2 2 LYS HG3 H 1 1.527 0.002 . 2 . . . . 2 K QG . 15384 1 13 . 1 1 2 2 LYS CA C 13 56.681 0.020 . 1 . . . . 2 K CA . 15384 1 14 . 1 1 2 2 LYS CB C 13 33.230 0.020 . 1 . . . . 2 K CB . 15384 1 15 . 1 1 2 2 LYS CD C 13 33.230 0.020 . 1 . . . . 2 K CD . 15384 1 16 . 1 1 2 2 LYS CE C 13 42.250 0.020 . 1 . . . . 2 K CE . 15384 1 17 . 1 1 2 2 LYS CG C 13 24.700 0.020 . 1 . . . . 2 K CG . 15384 1 18 . 1 1 2 2 LYS N N 15 124.654 0.026 . 1 . . . . 2 K N . 15384 1 19 . 1 1 3 3 LYS H H 1 8.592 0.002 . 1 . . . . 3 K H . 15384 1 20 . 1 1 3 3 LYS HA H 1 4.435 0.001 . 1 . . . . 3 K HA . 15384 1 21 . 1 1 3 3 LYS HB2 H 1 1.862 0.005 . 2 . . . . 3 K QB . 15384 1 22 . 1 1 3 3 LYS HB3 H 1 1.862 0.005 . 2 . . . . 3 K QB . 15384 1 23 . 1 1 3 3 LYS HE2 H 1 3.055 0.002 . 2 . . . . 3 K QE . 15384 1 24 . 1 1 3 3 LYS HE3 H 1 3.055 0.002 . 2 . . . . 3 K QE . 15384 1 25 . 1 1 3 3 LYS HG2 H 1 1.509 0.002 . 2 . . . . 3 K QG . 15384 1 26 . 1 1 3 3 LYS HG3 H 1 1.509 0.002 . 2 . . . . 3 K QG . 15384 1 27 . 1 1 3 3 LYS CA C 13 56.969 0.020 . 1 . . . . 3 K CA . 15384 1 28 . 1 1 3 3 LYS CB C 13 32.960 0.064 . 1 . . . . 3 K CB . 15384 1 29 . 1 1 3 3 LYS CE C 13 42.130 0.020 . 1 . . . . 3 K CE . 15384 1 30 . 1 1 3 3 LYS CG C 13 24.780 0.020 . 1 . . . . 3 K CG . 15384 1 31 . 1 1 3 3 LYS N N 15 122.380 0.020 . 1 . . . . 3 K N . 15384 1 32 . 1 1 4 4 LEU H H 1 8.343 0.004 . 1 . . . . 4 L H . 15384 1 33 . 1 1 4 4 LEU HA H 1 4.384 0.001 . 1 . . . . 4 L HA . 15384 1 34 . 1 1 4 4 LEU HB2 H 1 1.711 0.018 . 2 . . . . 4 L QB . 15384 1 35 . 1 1 4 4 LEU HB3 H 1 1.711 0.018 . 2 . . . . 4 L QB . 15384 1 36 . 1 1 4 4 LEU HD11 H 1 0.936 0.002 . 2 . . . . 4 L QQD . 15384 1 37 . 1 1 4 4 LEU HD12 H 1 0.936 0.002 . 2 . . . . 4 L QQD . 15384 1 38 . 1 1 4 4 LEU HD13 H 1 0.936 0.002 . 2 . . . . 4 L QQD . 15384 1 39 . 1 1 4 4 LEU HD21 H 1 0.936 0.002 . 2 . . . . 4 L QQD . 15384 1 40 . 1 1 4 4 LEU HD22 H 1 0.936 0.002 . 2 . . . . 4 L QQD . 15384 1 41 . 1 1 4 4 LEU HD23 H 1 0.936 0.002 . 2 . . . . 4 L QQD . 15384 1 42 . 1 1 4 4 LEU CA C 13 57.145 0.031 . 1 . . . . 4 L CA . 15384 1 43 . 1 1 4 4 LEU CB C 13 42.384 0.049 . 1 . . . . 4 L CB . 15384 1 44 . 1 1 4 4 LEU CD1 C 13 24.607 0.020 . 1 . . . . 4 L CD1 . 15384 1 45 . 1 1 4 4 LEU CD2 C 13 24.607 0.020 . 1 . . . . 4 L CD2 . 15384 1 46 . 1 1 4 4 LEU N N 15 123.205 0.139 . 1 . . . . 4 L N . 15384 1 47 . 1 1 5 5 ARG H H 1 8.404 0.001 . 1 . . . . 5 R H . 15384 1 48 . 1 1 5 5 ARG HA H 1 4.217 0.002 . 1 . . . . 5 R HA . 15384 1 49 . 1 1 5 5 ARG HB2 H 1 1.920 0.003 . 2 . . . . 5 R QB . 15384 1 50 . 1 1 5 5 ARG HB3 H 1 1.920 0.003 . 2 . . . . 5 R QB . 15384 1 51 . 1 1 5 5 ARG HD2 H 1 3.246 0.002 . 2 . . . . 5 R QD . 15384 1 52 . 1 1 5 5 ARG HD3 H 1 3.246 0.002 . 2 . . . . 5 R QD . 15384 1 53 . 1 1 5 5 ARG HG2 H 1 2.000 0.001 . 2 . . . . 5 R QG . 15384 1 54 . 1 1 5 5 ARG HG3 H 1 2.000 0.001 . 2 . . . . 5 R QG . 15384 1 55 . 1 1 5 5 ARG CA C 13 58.700 0.020 . 1 . . . . 5 R CA . 15384 1 56 . 1 1 5 5 ARG CB C 13 30.090 0.002 . 1 . . . . 5 R CB . 15384 1 57 . 1 1 5 5 ARG CD C 13 43.280 0.020 . 1 . . . . 5 R CD . 15384 1 58 . 1 1 5 5 ARG CG C 13 29.750 0.020 . 1 . . . . 5 R CG . 15384 1 59 . 1 1 5 5 ARG N N 15 118.800 0.129 . 1 . . . . 5 R N . 15384 1 60 . 1 1 6 6 GLU H H 1 8.195 0.002 . 1 . . . . 6 E H . 15384 1 61 . 1 1 6 6 GLU HA H 1 4.154 0.008 . 1 . . . . 6 E HA . 15384 1 62 . 1 1 6 6 GLU HB2 H 1 2.232 0.004 . 2 . . . . 6 E QB . 15384 1 63 . 1 1 6 6 GLU HB3 H 1 2.232 0.004 . 2 . . . . 6 E QB . 15384 1 64 . 1 1 6 6 GLU HG2 H 1 2.522 0.002 . 2 . . . . 6 E QG . 15384 1 65 . 1 1 6 6 GLU HG3 H 1 2.522 0.002 . 2 . . . . 6 E QG . 15384 1 66 . 1 1 6 6 GLU CA C 13 58.894 0.193 . 1 . . . . 6 E CA . 15384 1 67 . 1 1 6 6 GLU CB C 13 28.937 0.025 . 1 . . . . 6 E CB . 15384 1 68 . 1 1 6 6 GLU CG C 13 33.585 0.020 . 1 . . . . 6 E CG . 15384 1 69 . 1 1 6 6 GLU N N 15 120.273 0.054 . 1 . . . . 6 E N . 15384 1 70 . 1 1 7 7 GLU H H 1 8.458 0.002 . 1 . . . . 7 E H . 15384 1 71 . 1 1 7 7 GLU HA H 1 4.144 0.002 . 1 . . . . 7 E HA . 15384 1 72 . 1 1 7 7 GLU HB2 H 1 2.273 0.002 . 2 . . . . 7 E QB . 15384 1 73 . 1 1 7 7 GLU HB3 H 1 2.273 0.002 . 2 . . . . 7 E QB . 15384 1 74 . 1 1 7 7 GLU HG2 H 1 2.562 0.002 . 2 . . . . 7 E QG . 15384 1 75 . 1 1 7 7 GLU HG3 H 1 2.562 0.002 . 2 . . . . 7 E QG . 15384 1 76 . 1 1 7 7 GLU CA C 13 58.894 0.020 . 1 . . . . 7 E CA . 15384 1 77 . 1 1 7 7 GLU CB C 13 28.937 0.173 . 1 . . . . 7 E CB . 15384 1 78 . 1 1 7 7 GLU CG C 13 34.840 0.020 . 1 . . . . 7 E CG . 15384 1 79 . 1 1 7 7 GLU N N 15 120.490 0.022 . 1 . . . . 7 E N . 15384 1 80 . 1 1 8 8 ALA H H 1 8.539 0.001 . 1 . . . . 8 A H . 15384 1 81 . 1 1 8 8 ALA HA H 1 4.019 0.007 . 1 . . . . 8 A HA . 15384 1 82 . 1 1 8 8 ALA HB1 H 1 1.567 0.008 . 1 . . . . 8 A QB . 15384 1 83 . 1 1 8 8 ALA HB2 H 1 1.567 0.008 . 1 . . . . 8 A QB . 15384 1 84 . 1 1 8 8 ALA HB3 H 1 1.567 0.008 . 1 . . . . 8 A QB . 15384 1 85 . 1 1 8 8 ALA CA C 13 55.220 0.051 . 1 . . . . 8 A CA . 15384 1 86 . 1 1 8 8 ALA CB C 13 18.568 0.036 . 1 . . . . 8 A CB . 15384 1 87 . 1 1 8 8 ALA N N 15 121.851 0.034 . 1 . . . . 8 A N . 15384 1 88 . 1 1 9 9 ALA H H 1 8.122 0.002 . 1 . . . . 9 A H . 15384 1 89 . 1 1 9 9 ALA HA H 1 3.987 0.002 . 1 . . . . 9 A HA . 15384 1 90 . 1 1 9 9 ALA HB1 H 1 1.563 0.002 . 1 . . . . 9 A QB . 15384 1 91 . 1 1 9 9 ALA HB2 H 1 1.563 0.002 . 1 . . . . 9 A QB . 15384 1 92 . 1 1 9 9 ALA HB3 H 1 1.563 0.002 . 1 . . . . 9 A QB . 15384 1 93 . 1 1 9 9 ALA CA C 13 55.544 0.194 . 1 . . . . 9 A CA . 15384 1 94 . 1 1 9 9 ALA CB C 13 18.120 0.033 . 1 . . . . 9 A CB . 15384 1 95 . 1 1 9 9 ALA N N 15 118.400 0.046 . 1 . . . . 9 A N . 15384 1 96 . 1 1 10 10 LYS H H 1 7.813 0.003 . 1 . . . . 10 K H . 15384 1 97 . 1 1 10 10 LYS HA H 1 4.110 0.001 . 1 . . . . 10 K HA . 15384 1 98 . 1 1 10 10 LYS HB2 H 1 1.979 0.008 . 2 . . . . 10 K QB . 15384 1 99 . 1 1 10 10 LYS HB3 H 1 1.979 0.008 . 2 . . . . 10 K QB . 15384 1 100 . 1 1 10 10 LYS HE2 H 1 3.008 0.047 . 2 . . . . 10 K QE . 15384 1 101 . 1 1 10 10 LYS HE3 H 1 3.008 0.047 . 2 . . . . 10 K QE . 15384 1 102 . 1 1 10 10 LYS HG2 H 1 1.559 0.002 . 2 . . . . 10 K QG . 15384 1 103 . 1 1 10 10 LYS HG3 H 1 1.559 0.002 . 2 . . . . 10 K QG . 15384 1 104 . 1 1 10 10 LYS CA C 13 58.907 0.020 . 1 . . . . 10 K CA . 15384 1 105 . 1 1 10 10 LYS CB C 13 32.435 0.011 . 1 . . . . 10 K CB . 15384 1 106 . 1 1 10 10 LYS CE C 13 40.906 1.477 . 1 . . . . 10 K CE . 15384 1 107 . 1 1 10 10 LYS CG C 13 24.830 0.020 . 1 . . . . 10 K CG . 15384 1 108 . 1 1 10 10 LYS N N 15 117.700 0.027 . 1 . . . . 10 K N . 15384 1 109 . 1 1 11 11 LEU H H 1 7.978 0.001 . 1 . . . . 11 L H . 15384 1 110 . 1 1 11 11 LEU HA H 1 4.218 0.005 . 1 . . . . 11 L HA . 15384 1 111 . 1 1 11 11 LEU HB2 H 1 1.951 0.005 . 2 . . . . 11 L QB . 15384 1 112 . 1 1 11 11 LEU HB3 H 1 1.951 0.005 . 2 . . . . 11 L QB . 15384 1 113 . 1 1 11 11 LEU HD11 H 1 0.915 0.002 . 2 . . . . 11 L QQD . 15384 1 114 . 1 1 11 11 LEU HD12 H 1 0.915 0.002 . 2 . . . . 11 L QQD . 15384 1 115 . 1 1 11 11 LEU HD13 H 1 0.915 0.002 . 2 . . . . 11 L QQD . 15384 1 116 . 1 1 11 11 LEU HD21 H 1 0.915 0.002 . 2 . . . . 11 L QQD . 15384 1 117 . 1 1 11 11 LEU HD22 H 1 0.915 0.002 . 2 . . . . 11 L QQD . 15384 1 118 . 1 1 11 11 LEU HD23 H 1 0.915 0.002 . 2 . . . . 11 L QQD . 15384 1 119 . 1 1 11 11 LEU HG H 1 1.815 0.002 . 1 . . . . 11 L HG . 15384 1 120 . 1 1 11 11 LEU CA C 13 58.020 0.020 . 1 . . . . 11 L CA . 15384 1 121 . 1 1 11 11 LEU CB C 13 41.998 0.070 . 1 . . . . 11 L CB . 15384 1 122 . 1 1 11 11 LEU CG C 13 27.364 0.020 . 1 . . . . 11 L CG . 15384 1 123 . 1 1 11 11 LEU N N 15 119.843 0.076 . 1 . . . . 11 L N . 15384 1 124 . 1 1 12 12 PHE H H 1 8.744 0.002 . 1 . . . . 12 F H . 15384 1 125 . 1 1 12 12 PHE HA H 1 4.456 0.011 . 1 . . . . 12 F HA . 15384 1 126 . 1 1 12 12 PHE HB2 H 1 3.222 0.002 . 1 . . . . 12 F HB2 . 15384 1 127 . 1 1 12 12 PHE HB3 H 1 3.330 0.002 . 1 . . . . 12 F HB3 . 15384 1 128 . 1 1 12 12 PHE HD2 H 1 7.257 0.002 . 1 . . . . 12 F HD2 . 15384 1 129 . 1 1 12 12 PHE CA C 13 60.240 0.175 . 1 . . . . 12 F CA . 15384 1 130 . 1 1 12 12 PHE CB C 13 39.009 0.009 . 1 . . . . 12 F CB . 15384 1 131 . 1 1 12 12 PHE N N 15 118.419 0.033 . 1 . . . . 12 F N . 15384 1 132 . 1 1 13 13 GLU H H 1 8.215 0.002 . 1 . . . . 13 E H . 15384 1 133 . 1 1 13 13 GLU HA H 1 4.139 0.002 . 1 . . . . 13 E HA . 15384 1 134 . 1 1 13 13 GLU HB2 H 1 2.342 0.002 . 2 . . . . 13 E QB . 15384 1 135 . 1 1 13 13 GLU HB3 H 1 2.342 0.002 . 2 . . . . 13 E QB . 15384 1 136 . 1 1 13 13 GLU HG2 H 1 2.647 0.002 . 2 . . . . 13 E QG . 15384 1 137 . 1 1 13 13 GLU HG3 H 1 2.647 0.002 . 2 . . . . 13 E QG . 15384 1 138 . 1 1 13 13 GLU CA C 13 59.200 0.020 . 1 . . . . 13 E CA . 15384 1 139 . 1 1 13 13 GLU CB C 13 28.876 0.020 . 1 . . . . 13 E CB . 15384 1 140 . 1 1 13 13 GLU CG C 13 35.080 0.020 . 1 . . . . 13 E CG . 15384 1 141 . 1 1 13 13 GLU N N 15 119.800 0.070 . 1 . . . . 13 E N . 15384 1 142 . 1 1 14 14 GLU H H 1 8.244 0.003 . 1 . . . . 14 E H . 15384 1 143 . 1 1 14 14 GLU HA H 1 4.077 0.008 . 1 . . . . 14 E HA . 15384 1 144 . 1 1 14 14 GLU HB2 H 1 2.185 0.002 . 2 . . . . 14 E QB . 15384 1 145 . 1 1 14 14 GLU HB3 H 1 2.185 0.002 . 2 . . . . 14 E QB . 15384 1 146 . 1 1 14 14 GLU HG2 H 1 2.418 0.004 . 2 . . . . 14 E QG . 15384 1 147 . 1 1 14 14 GLU HG3 H 1 2.418 0.004 . 2 . . . . 14 E QG . 15384 1 148 . 1 1 14 14 GLU CA C 13 59.025 0.002 . 1 . . . . 14 E CA . 15384 1 149 . 1 1 14 14 GLU CB C 13 28.876 0.030 . 1 . . . . 14 E CB . 15384 1 150 . 1 1 14 14 GLU CG C 13 33.860 0.020 . 1 . . . . 14 E CG . 15384 1 151 . 1 1 14 14 GLU N N 15 119.847 0.067 . 1 . . . . 14 E N . 15384 1 152 . 1 1 15 15 TRP H H 1 8.888 0.002 . 1 . . . . 15 W H . 15384 1 153 . 1 1 15 15 TRP HA H 1 4.226 0.002 . 1 . . . . 15 W HA . 15384 1 154 . 1 1 15 15 TRP HB2 H 1 3.515 0.002 . 2 . . . . 15 W QB . 15384 1 155 . 1 1 15 15 TRP HB3 H 1 3.515 0.002 . 2 . . . . 15 W QB . 15384 1 156 . 1 1 15 15 TRP HE1 H 1 10.670 0.002 . 1 . . . . 15 W HE1 . 15384 1 157 . 1 1 15 15 TRP CA C 13 60.038 0.020 . 1 . . . . 15 W CA . 15384 1 158 . 1 1 15 15 TRP CB C 13 28.974 0.020 . 1 . . . . 15 W CB . 15384 1 159 . 1 1 15 15 TRP N N 15 121.655 0.031 . 1 . . . . 15 W N . 15384 1 160 . 1 1 16 16 LYS H H 1 8.128 0.002 . 1 . . . . 16 K H . 15384 1 161 . 1 1 16 16 LYS HA H 1 4.000 0.001 . 1 . . . . 16 K HA . 15384 1 162 . 1 1 16 16 LYS HB2 H 1 1.812 0.039 . 2 . . . . 16 K QB . 15384 1 163 . 1 1 16 16 LYS HB3 H 1 1.812 0.039 . 2 . . . . 16 K QB . 15384 1 164 . 1 1 16 16 LYS CA C 13 57.943 0.020 . 1 . . . . 16 K CA . 15384 1 165 . 1 1 16 16 LYS CB C 13 32.317 0.035 . 1 . . . . 16 K CB . 15384 1 166 . 1 1 16 16 LYS N N 15 121.100 0.002 . 1 . . . . 16 K N . 15384 1 167 . 1 1 17 17 LYS H H 1 7.860 0.002 . 1 . . . . 17 K H . 15384 1 168 . 1 1 17 17 LYS HA H 1 4.136 0.003 . 1 . . . . 17 K HA . 15384 1 169 . 1 1 17 17 LYS HB2 H 1 1.959 0.011 . 2 . . . . 17 K QB . 15384 1 170 . 1 1 17 17 LYS HB3 H 1 1.959 0.011 . 2 . . . . 17 K QB . 15384 1 171 . 1 1 17 17 LYS HE2 H 1 3.017 0.002 . 2 . . . . 17 K QE . 15384 1 172 . 1 1 17 17 LYS HE3 H 1 3.017 0.002 . 2 . . . . 17 K QE . 15384 1 173 . 1 1 17 17 LYS HG2 H 1 1.510 0.002 . 2 . . . . 17 K QG . 15384 1 174 . 1 1 17 17 LYS HG3 H 1 1.510 0.002 . 2 . . . . 17 K QG . 15384 1 175 . 1 1 17 17 LYS CA C 13 59.678 0.020 . 1 . . . . 17 K CA . 15384 1 176 . 1 1 17 17 LYS CB C 13 32.249 0.075 . 1 . . . . 17 K CB . 15384 1 177 . 1 1 17 17 LYS CE C 13 40.520 0.020 . 1 . . . . 17 K CE . 15384 1 178 . 1 1 17 17 LYS CG C 13 25.110 0.020 . 1 . . . . 17 K CG . 15384 1 179 . 1 1 17 17 LYS N N 15 120.019 0.069 . 1 . . . . 17 K N . 15384 1 180 . 1 1 18 18 LEU H H 1 7.862 0.002 . 1 . . . . 18 L H . 15384 1 181 . 1 1 18 18 LEU HA H 1 4.202 0.001 . 1 . . . . 18 L HA . 15384 1 182 . 1 1 18 18 LEU HB2 H 1 1.734 0.006 . 2 . . . . 18 L QB . 15384 1 183 . 1 1 18 18 LEU HB3 H 1 1.734 0.006 . 2 . . . . 18 L QB . 15384 1 184 . 1 1 18 18 LEU HD11 H 1 0.900 0.002 . 2 . . . . 18 L QQD . 15384 1 185 . 1 1 18 18 LEU HD12 H 1 0.900 0.002 . 2 . . . . 18 L QQD . 15384 1 186 . 1 1 18 18 LEU HD13 H 1 0.900 0.002 . 2 . . . . 18 L QQD . 15384 1 187 . 1 1 18 18 LEU HD21 H 1 0.900 0.002 . 2 . . . . 18 L QQD . 15384 1 188 . 1 1 18 18 LEU HD22 H 1 0.900 0.002 . 2 . . . . 18 L QQD . 15384 1 189 . 1 1 18 18 LEU HD23 H 1 0.900 0.002 . 2 . . . . 18 L QQD . 15384 1 190 . 1 1 18 18 LEU HG H 1 1.711 0.002 . 1 . . . . 18 L HG . 15384 1 191 . 1 1 18 18 LEU CA C 13 57.583 0.020 . 1 . . . . 18 L CA . 15384 1 192 . 1 1 18 18 LEU CB C 13 42.150 0.025 . 1 . . . . 18 L CB . 15384 1 193 . 1 1 18 18 LEU CD1 C 13 25.229 0.020 . 1 . . . . 18 L CD1 . 15384 1 194 . 1 1 18 18 LEU CD2 C 13 25.229 0.020 . 1 . . . . 18 L CD2 . 15384 1 195 . 1 1 18 18 LEU CG C 13 24.780 0.020 . 1 . . . . 18 L CG . 15384 1 196 . 1 1 18 18 LEU N N 15 120.145 0.001 . 1 . . . . 18 L N . 15384 1 197 . 1 1 19 19 ALA H H 1 8.272 0.002 . 1 . . . . 19 A H . 15384 1 198 . 1 1 19 19 ALA HA H 1 4.159 0.002 . 1 . . . . 19 A HA . 15384 1 199 . 1 1 19 19 ALA HB1 H 1 1.610 0.020 . 1 . . . . 19 A QB . 15384 1 200 . 1 1 19 19 ALA HB2 H 1 1.610 0.020 . 1 . . . . 19 A QB . 15384 1 201 . 1 1 19 19 ALA HB3 H 1 1.610 0.020 . 1 . . . . 19 A QB . 15384 1 202 . 1 1 19 19 ALA CA C 13 55.414 0.020 . 1 . . . . 19 A CA . 15384 1 203 . 1 1 19 19 ALA CB C 13 18.381 0.030 . 1 . . . . 19 A CB . 15384 1 204 . 1 1 19 19 ALA N N 15 121.588 0.091 . 1 . . . . 19 A N . 15384 1 205 . 1 1 20 20 GLU H H 1 8.468 0.001 . 1 . . . . 20 E H . 15384 1 206 . 1 1 20 20 GLU HA H 1 4.001 0.095 . 1 . . . . 20 E HA . 15384 1 207 . 1 1 20 20 GLU HB2 H 1 1.861 0.004 . 2 . . . . 20 E QB . 15384 1 208 . 1 1 20 20 GLU HB3 H 1 1.861 0.004 . 2 . . . . 20 E QB . 15384 1 209 . 1 1 20 20 GLU HG2 H 1 2.007 0.002 . 2 . . . . 20 E QG . 15384 1 210 . 1 1 20 20 GLU HG3 H 1 2.007 0.002 . 2 . . . . 20 E QG . 15384 1 211 . 1 1 20 20 GLU CA C 13 59.503 0.020 . 1 . . . . 20 E CA . 15384 1 212 . 1 1 20 20 GLU CB C 13 30.071 0.020 . 1 . . . . 20 E CB . 15384 1 213 . 1 1 20 20 GLU N N 15 116.880 0.056 . 1 . . . . 20 E N . 15384 1 214 . 1 1 21 21 GLU H H 1 7.903 0.003 . 1 . . . . 21 E H . 15384 1 215 . 1 1 21 21 GLU HA H 1 4.120 0.002 . 1 . . . . 21 E HA . 15384 1 216 . 1 1 21 21 GLU HB2 H 1 2.145 0.002 . 2 . . . . 21 E QB . 15384 1 217 . 1 1 21 21 GLU HB3 H 1 2.145 0.002 . 2 . . . . 21 E QB . 15384 1 218 . 1 1 21 21 GLU HG2 H 1 2.553 0.008 . 2 . . . . 21 E QG . 15384 1 219 . 1 1 21 21 GLU HG3 H 1 2.553 0.008 . 2 . . . . 21 E QG . 15384 1 220 . 1 1 21 21 GLU CA C 13 59.168 0.020 . 1 . . . . 21 E CA . 15384 1 221 . 1 1 21 21 GLU CB C 13 29.291 0.038 . 1 . . . . 21 E CB . 15384 1 222 . 1 1 21 21 GLU CG C 13 34.110 0.015 . 1 . . . . 21 E CG . 15384 1 223 . 1 1 21 21 GLU N N 15 119.064 0.051 . 1 . . . . 21 E N . 15384 1 224 . 1 1 22 22 ALA H H 1 8.540 0.002 . 1 . . . . 22 A H . 15384 1 225 . 1 1 22 22 ALA HA H 1 3.686 0.022 . 1 . . . . 22 A HA . 15384 1 226 . 1 1 22 22 ALA HB1 H 1 1.501 0.003 . 1 . . . . 22 A QB . 15384 1 227 . 1 1 22 22 ALA HB2 H 1 1.501 0.003 . 1 . . . . 22 A QB . 15384 1 228 . 1 1 22 22 ALA HB3 H 1 1.501 0.003 . 1 . . . . 22 A QB . 15384 1 229 . 1 1 22 22 ALA CA C 13 55.226 0.082 . 1 . . . . 22 A CA . 15384 1 230 . 1 1 22 22 ALA CB C 13 17.881 0.013 . 1 . . . . 22 A CB . 15384 1 231 . 1 1 22 22 ALA N N 15 121.799 0.025 . 1 . . . . 22 A N . 15384 1 232 . 1 1 23 23 ALA H H 1 8.175 0.001 . 1 . . . . 23 A H . 15384 1 233 . 1 1 23 23 ALA HA H 1 4.053 0.002 . 1 . . . . 23 A HA . 15384 1 234 . 1 1 23 23 ALA HB1 H 1 1.516 0.002 . 1 . . . . 23 A QB . 15384 1 235 . 1 1 23 23 ALA HB2 H 1 1.516 0.002 . 1 . . . . 23 A QB . 15384 1 236 . 1 1 23 23 ALA HB3 H 1 1.516 0.002 . 1 . . . . 23 A QB . 15384 1 237 . 1 1 23 23 ALA CA C 13 55.505 0.020 . 1 . . . . 23 A CA . 15384 1 238 . 1 1 23 23 ALA CB C 13 17.872 0.020 . 1 . . . . 23 A CB . 15384 1 239 . 1 1 23 23 ALA N N 15 118.910 0.037 . 1 . . . . 23 A N . 15384 1 240 . 1 1 24 24 LYS H H 1 7.583 0.001 . 1 . . . . 24 K H . 15384 1 241 . 1 1 24 24 LYS HA H 1 4.032 0.004 . 1 . . . . 24 K HA . 15384 1 242 . 1 1 24 24 LYS HB2 H 1 1.937 0.009 . 2 . . . . 24 K QB . 15384 1 243 . 1 1 24 24 LYS HB3 H 1 1.937 0.009 . 2 . . . . 24 K QB . 15384 1 244 . 1 1 24 24 LYS HD2 H 1 1.626 0.112 . 2 . . . . 24 K QD . 15384 1 245 . 1 1 24 24 LYS HD3 H 1 1.626 0.112 . 2 . . . . 24 K QD . 15384 1 246 . 1 1 24 24 LYS HE2 H 1 3.026 0.005 . 2 . . . . 24 K QE . 15384 1 247 . 1 1 24 24 LYS HE3 H 1 3.026 0.005 . 2 . . . . 24 K QE . 15384 1 248 . 1 1 24 24 LYS HG2 H 1 1.471 0.059 . 2 . . . . 24 K QG . 15384 1 249 . 1 1 24 24 LYS HG3 H 1 1.471 0.059 . 2 . . . . 24 K QG . 15384 1 250 . 1 1 24 24 LYS CA C 13 59.003 0.020 . 1 . . . . 24 K CA . 15384 1 251 . 1 1 24 24 LYS CB C 13 32.278 0.157 . 1 . . . . 24 K CB . 15384 1 252 . 1 1 24 24 LYS CD C 13 32.293 0.021 . 1 . . . . 24 K CD . 15384 1 253 . 1 1 24 24 LYS CE C 13 42.220 0.033 . 1 . . . . 24 K CE . 15384 1 254 . 1 1 24 24 LYS CG C 13 24.975 0.088 . 1 . . . . 24 K CG . 15384 1 255 . 1 1 24 24 LYS N N 15 116.673 0.019 . 1 . . . . 24 K N . 15384 1 256 . 1 1 25 25 LEU H H 1 7.759 0.005 . 1 . . . . 25 L H . 15384 1 257 . 1 1 25 25 LEU HA H 1 4.069 0.003 . 1 . . . . 25 L HA . 15384 1 258 . 1 1 25 25 LEU HB2 H 1 1.877 0.004 . 1 . . . . 25 L HB2 . 15384 1 259 . 1 1 25 25 LEU HB3 H 1 1.633 0.002 . 1 . . . . 25 L HB3 . 15384 1 260 . 1 1 25 25 LEU HD11 H 1 0.916 0.002 . 2 . . . . 25 L QQD . 15384 1 261 . 1 1 25 25 LEU HD12 H 1 0.916 0.002 . 2 . . . . 25 L QQD . 15384 1 262 . 1 1 25 25 LEU HD13 H 1 0.916 0.002 . 2 . . . . 25 L QQD . 15384 1 263 . 1 1 25 25 LEU HD21 H 1 0.916 0.002 . 2 . . . . 25 L QQD . 15384 1 264 . 1 1 25 25 LEU HD22 H 1 0.916 0.002 . 2 . . . . 25 L QQD . 15384 1 265 . 1 1 25 25 LEU HD23 H 1 0.916 0.002 . 2 . . . . 25 L QQD . 15384 1 266 . 1 1 25 25 LEU CA C 13 57.529 0.020 . 1 . . . . 25 L CA . 15384 1 267 . 1 1 25 25 LEU CB C 13 42.164 0.087 . 1 . . . . 25 L CB . 15384 1 268 . 1 1 25 25 LEU N N 15 119.794 0.063 . 1 . . . . 25 L N . 15384 1 269 . 1 1 26 26 LEU H H 1 8.602 0.002 . 1 . . . . 26 L H . 15384 1 270 . 1 1 26 26 LEU HA H 1 4.078 0.002 . 1 . . . . 26 L HA . 15384 1 271 . 1 1 26 26 LEU HB2 H 1 1.990 0.002 . 2 . . . . 26 L QB . 15384 1 272 . 1 1 26 26 LEU HB3 H 1 1.990 0.002 . 2 . . . . 26 L QB . 15384 1 273 . 1 1 26 26 LEU HD11 H 1 0.863 0.002 . 2 . . . . 26 L QQD . 15384 1 274 . 1 1 26 26 LEU HD12 H 1 0.863 0.002 . 2 . . . . 26 L QQD . 15384 1 275 . 1 1 26 26 LEU HD13 H 1 0.863 0.002 . 2 . . . . 26 L QQD . 15384 1 276 . 1 1 26 26 LEU HD21 H 1 0.863 0.002 . 2 . . . . 26 L QQD . 15384 1 277 . 1 1 26 26 LEU HD22 H 1 0.863 0.002 . 2 . . . . 26 L QQD . 15384 1 278 . 1 1 26 26 LEU HD23 H 1 0.863 0.002 . 2 . . . . 26 L QQD . 15384 1 279 . 1 1 26 26 LEU HG H 1 1.766 0.002 . 1 . . . . 26 L HG . 15384 1 280 . 1 1 26 26 LEU CA C 13 57.124 0.020 . 1 . . . . 26 L CA . 15384 1 281 . 1 1 26 26 LEU CB C 13 42.190 0.020 . 1 . . . . 26 L CB . 15384 1 282 . 1 1 26 26 LEU N N 15 117.624 0.020 . 1 . . . . 26 L N . 15384 1 283 . 1 1 27 27 GLU H H 1 7.985 0.019 . 1 . . . . 27 E H . 15384 1 284 . 1 1 27 27 GLU HA H 1 4.226 0.013 . 1 . . . . 27 E HA . 15384 1 285 . 1 1 27 27 GLU HB2 H 1 2.182 0.002 . 2 . . . . 27 E QB . 15384 1 286 . 1 1 27 27 GLU HB3 H 1 2.182 0.002 . 2 . . . . 27 E QB . 15384 1 287 . 1 1 27 27 GLU HG2 H 1 2.596 0.008 . 2 . . . . 27 E QG . 15384 1 288 . 1 1 27 27 GLU HG3 H 1 2.596 0.008 . 2 . . . . 27 E QG . 15384 1 289 . 1 1 27 27 GLU CA C 13 57.345 0.109 . 1 . . . . 27 E CA . 15384 1 290 . 1 1 27 27 GLU CB C 13 28.830 0.127 . 1 . . . . 27 E CB . 15384 1 291 . 1 1 27 27 GLU CG C 13 34.432 0.049 . 1 . . . . 27 E CG . 15384 1 292 . 1 1 27 27 GLU N N 15 117.260 0.137 . 1 . . . . 27 E N . 15384 1 293 . 1 1 28 28 GLY H H 1 7.842 0.002 . 1 . . . . 28 G H . 15384 1 294 . 1 1 28 28 GLY HA2 H 1 4.002 0.002 . 2 . . . . 28 G QA . 15384 1 295 . 1 1 28 28 GLY HA3 H 1 4.002 0.002 . 2 . . . . 28 G QA . 15384 1 296 . 1 1 28 28 GLY CA C 13 45.635 0.020 . 1 . . . . 28 G CA . 15384 1 297 . 1 1 28 28 GLY N N 15 106.653 0.020 . 1 . . . . 28 G N . 15384 1 298 . 1 1 29 29 GLY H H 1 8.174 0.002 . 1 . . . . 29 G H . 15384 1 299 . 1 1 29 29 GLY HA2 H 1 4.051 0.002 . 2 . . . . 29 G QA . 15384 1 300 . 1 1 29 29 GLY HA3 H 1 4.051 0.002 . 2 . . . . 29 G QA . 15384 1 301 . 1 1 29 29 GLY CA C 13 45.553 0.024 . 1 . . . . 29 G CA . 15384 1 302 . 1 1 29 29 GLY N N 15 108.205 0.020 . 1 . . . . 29 G N . 15384 1 303 . 1 1 30 30 GLY H H 1 8.114 0.002 . 1 . . . . 30 G H . 15384 1 304 . 1 1 30 30 GLY HA2 H 1 4.046 0.002 . 2 . . . . 30 G QA . 15384 1 305 . 1 1 30 30 GLY HA3 H 1 4.046 0.002 . 2 . . . . 30 G QA . 15384 1 306 . 1 1 30 30 GLY CA C 13 45.597 0.020 . 1 . . . . 30 G CA . 15384 1 307 . 1 1 30 30 GLY N N 15 108.210 0.020 . 1 . . . . 30 G N . 15384 1 308 . 1 1 31 31 GLY H H 1 8.383 0.002 . 1 . . . . 31 G H . 15384 1 309 . 1 1 31 31 GLY HA2 H 1 4.055 0.002 . 2 . . . . 31 G QA . 15384 1 310 . 1 1 31 31 GLY HA3 H 1 4.055 0.002 . 2 . . . . 31 G QA . 15384 1 311 . 1 1 31 31 GLY CA C 13 45.522 0.020 . 1 . . . . 31 G CA . 15384 1 312 . 1 1 31 31 GLY N N 15 108.610 0.020 . 1 . . . . 31 G N . 15384 1 313 . 1 1 32 32 GLY H H 1 8.421 0.002 . 1 . . . . 32 G H . 15384 1 314 . 1 1 32 32 GLY HA2 H 1 4.046 0.002 . 2 . . . . 32 G QA . 15384 1 315 . 1 1 32 32 GLY HA3 H 1 4.046 0.002 . 2 . . . . 32 G QA . 15384 1 316 . 1 1 32 32 GLY CA C 13 45.636 0.020 . 1 . . . . 32 G CA . 15384 1 317 . 1 1 32 32 GLY N N 15 108.625 0.011 . 1 . . . . 32 G N . 15384 1 318 . 1 1 33 33 GLY H H 1 8.419 0.002 . 1 . . . . 33 G H . 15384 1 319 . 1 1 33 33 GLY HA2 H 1 4.046 0.002 . 2 . . . . 33 G QA . 15384 1 320 . 1 1 33 33 GLY HA3 H 1 4.046 0.002 . 2 . . . . 33 G QA . 15384 1 321 . 1 1 33 33 GLY CA C 13 45.631 0.020 . 1 . . . . 33 G CA . 15384 1 322 . 1 1 33 33 GLY N N 15 108.625 0.010 . 1 . . . . 33 G N . 15384 1 323 . 1 1 34 34 GLY H H 1 8.565 0.002 . 1 . . . . 34 G H . 15384 1 324 . 1 1 34 34 GLY HA2 H 1 4.022 0.002 . 2 . . . . 34 G QA . 15384 1 325 . 1 1 34 34 GLY HA3 H 1 4.022 0.002 . 2 . . . . 34 G QA . 15384 1 326 . 1 1 34 34 GLY CA C 13 45.913 0.020 . 1 . . . . 34 G CA . 15384 1 327 . 1 1 34 34 GLY N N 15 109.084 0.005 . 1 . . . . 34 G N . 15384 1 328 . 1 1 35 35 GLY H H 1 8.593 0.002 . 1 . . . . 35 G H . 15384 1 329 . 1 1 35 35 GLY HA2 H 1 4.022 0.002 . 2 . . . . 35 G QA . 15384 1 330 . 1 1 35 35 GLY HA3 H 1 4.022 0.002 . 2 . . . . 35 G QA . 15384 1 331 . 1 1 35 35 GLY CA C 13 46.874 0.020 . 1 . . . . 35 G CA . 15384 1 332 . 1 1 35 35 GLY N N 15 108.933 0.020 . 1 . . . . 35 G N . 15384 1 333 . 1 1 36 36 GLU H H 1 8.254 0.002 . 1 . . . . 36 E H . 15384 1 334 . 1 1 36 36 GLU HA H 1 4.162 0.005 . 1 . . . . 36 E HA . 15384 1 335 . 1 1 36 36 GLU HB2 H 1 2.131 0.008 . 2 . . . . 36 E QB . 15384 1 336 . 1 1 36 36 GLU HB3 H 1 2.131 0.008 . 2 . . . . 36 E QB . 15384 1 337 . 1 1 36 36 GLU HG2 H 1 2.452 0.002 . 2 . . . . 36 E QG . 15384 1 338 . 1 1 36 36 GLU HG3 H 1 2.452 0.002 . 2 . . . . 36 E QG . 15384 1 339 . 1 1 36 36 GLU CA C 13 58.954 0.014 . 1 . . . . 36 E CA . 15384 1 340 . 1 1 36 36 GLU CB C 13 28.510 0.020 . 1 . . . . 36 E CB . 15384 1 341 . 1 1 36 36 GLU CG C 13 34.690 0.020 . 1 . . . . 36 E CG . 15384 1 342 . 1 1 36 36 GLU N N 15 121.640 0.022 . 1 . . . . 36 E N . 15384 1 343 . 1 1 37 37 LEU H H 1 8.060 0.002 . 1 . . . . 37 L H . 15384 1 344 . 1 1 37 37 LEU HA H 1 4.248 0.002 . 1 . . . . 37 L HA . 15384 1 345 . 1 1 37 37 LEU HB2 H 1 1.709 0.002 . 2 . . . . 37 L QB . 15384 1 346 . 1 1 37 37 LEU HB3 H 1 1.709 0.002 . 2 . . . . 37 L QB . 15384 1 347 . 1 1 37 37 LEU HD11 H 1 0.993 0.002 . 2 . . . . 37 L QQD . 15384 1 348 . 1 1 37 37 LEU HD12 H 1 0.993 0.002 . 2 . . . . 37 L QQD . 15384 1 349 . 1 1 37 37 LEU HD13 H 1 0.993 0.002 . 2 . . . . 37 L QQD . 15384 1 350 . 1 1 37 37 LEU HD21 H 1 0.993 0.002 . 2 . . . . 37 L QQD . 15384 1 351 . 1 1 37 37 LEU HD22 H 1 0.993 0.002 . 2 . . . . 37 L QQD . 15384 1 352 . 1 1 37 37 LEU HD23 H 1 0.993 0.002 . 2 . . . . 37 L QQD . 15384 1 353 . 1 1 37 37 LEU HG H 1 1.705 0.002 . 1 . . . . 37 L HG . 15384 1 354 . 1 1 37 37 LEU CA C 13 58.730 0.020 . 1 . . . . 37 L CA . 15384 1 355 . 1 1 37 37 LEU CB C 13 42.250 0.020 . 1 . . . . 37 L CB . 15384 1 356 . 1 1 37 37 LEU CD1 C 13 23.230 0.020 . 1 . . . . 37 L CD1 . 15384 1 357 . 1 1 37 37 LEU CD2 C 13 23.230 0.020 . 1 . . . . 37 L CD2 . 15384 1 358 . 1 1 37 37 LEU CG C 13 27.314 0.020 . 1 . . . . 37 L CG . 15384 1 359 . 1 1 37 37 LEU N N 15 120.230 0.029 . 1 . . . . 37 L N . 15384 1 360 . 1 1 38 38 MET H H 1 8.274 0.001 . 1 . . . . 38 M H . 15384 1 361 . 1 1 38 38 MET HA H 1 4.046 0.005 . 1 . . . . 38 M HA . 15384 1 362 . 1 1 38 38 MET HB2 H 1 1.918 0.016 . 2 . . . . 38 M QB . 15384 1 363 . 1 1 38 38 MET HB3 H 1 1.918 0.016 . 2 . . . . 38 M QB . 15384 1 364 . 1 1 38 38 MET HE1 H 1 2.093 0.002 . 1 . . . . 38 M QE . 15384 1 365 . 1 1 38 38 MET HE2 H 1 2.093 0.002 . 1 . . . . 38 M QE . 15384 1 366 . 1 1 38 38 MET HE3 H 1 2.093 0.002 . 1 . . . . 38 M QE . 15384 1 367 . 1 1 38 38 MET HG2 H 1 2.669 0.002 . 2 . . . . 38 M QG . 15384 1 368 . 1 1 38 38 MET HG3 H 1 2.669 0.002 . 2 . . . . 38 M QG . 15384 1 369 . 1 1 38 38 MET CA C 13 59.806 0.051 . 1 . . . . 38 M CA . 15384 1 370 . 1 1 38 38 MET CB C 13 32.207 0.015 . 1 . . . . 38 M CB . 15384 1 371 . 1 1 38 38 MET CE C 13 17.486 0.020 . 1 . . . . 38 M CE . 15384 1 372 . 1 1 38 38 MET CG C 13 31.181 0.020 . 1 . . . . 38 M CG . 15384 1 373 . 1 1 38 38 MET N N 15 118.127 0.061 . 1 . . . . 38 M N . 15384 1 374 . 1 1 39 39 LYS H H 1 7.833 0.002 . 1 . . . . 39 K H . 15384 1 375 . 1 1 39 39 LYS HA H 1 4.197 0.002 . 1 . . . . 39 K HA . 15384 1 376 . 1 1 39 39 LYS HB2 H 1 1.722 0.002 . 1 . . . . 39 K HB2 . 15384 1 377 . 1 1 39 39 LYS HB3 H 1 1.978 0.002 . 1 . . . . 39 K HB3 . 15384 1 378 . 1 1 39 39 LYS HE2 H 1 3.015 0.002 . 2 . . . . 39 K QE . 15384 1 379 . 1 1 39 39 LYS HE3 H 1 3.015 0.002 . 2 . . . . 39 K QE . 15384 1 380 . 1 1 39 39 LYS HG2 H 1 1.581 0.002 . 2 . . . . 39 K QG . 15384 1 381 . 1 1 39 39 LYS HG3 H 1 1.581 0.002 . 2 . . . . 39 K QG . 15384 1 382 . 1 1 39 39 LYS CA C 13 59.392 0.020 . 1 . . . . 39 K CA . 15384 1 383 . 1 1 39 39 LYS CB C 13 32.176 0.020 . 1 . . . . 39 K CB . 15384 1 384 . 1 1 39 39 LYS CE C 13 43.916 0.020 . 1 . . . . 39 K CE . 15384 1 385 . 1 1 39 39 LYS CG C 13 25.300 0.020 . 1 . . . . 39 K CG . 15384 1 386 . 1 1 39 39 LYS N N 15 118.661 0.016 . 1 . . . . 39 K N . 15384 1 387 . 1 1 40 40 LEU H H 1 8.086 0.001 . 1 . . . . 40 L H . 15384 1 388 . 1 1 40 40 LEU HA H 1 4.278 0.003 . 1 . . . . 40 L HA . 15384 1 389 . 1 1 40 40 LEU HB2 H 1 1.939 0.002 . 1 . . . . 40 L HB2 . 15384 1 390 . 1 1 40 40 LEU HB3 H 1 1.855 0.005 . 1 . . . . 40 L HB3 . 15384 1 391 . 1 1 40 40 LEU HD11 H 1 0.934 0.002 . 2 . . . . 40 L QQD . 15384 1 392 . 1 1 40 40 LEU HD12 H 1 0.934 0.002 . 2 . . . . 40 L QQD . 15384 1 393 . 1 1 40 40 LEU HD13 H 1 0.934 0.002 . 2 . . . . 40 L QQD . 15384 1 394 . 1 1 40 40 LEU HD21 H 1 0.934 0.002 . 2 . . . . 40 L QQD . 15384 1 395 . 1 1 40 40 LEU HD22 H 1 0.934 0.002 . 2 . . . . 40 L QQD . 15384 1 396 . 1 1 40 40 LEU HD23 H 1 0.934 0.002 . 2 . . . . 40 L QQD . 15384 1 397 . 1 1 40 40 LEU HG H 1 1.877 0.092 . 1 . . . . 40 L HG . 15384 1 398 . 1 1 40 40 LEU CA C 13 58.560 0.020 . 1 . . . . 40 L CA . 15384 1 399 . 1 1 40 40 LEU CB C 13 42.045 0.029 . 1 . . . . 40 L CB . 15384 1 400 . 1 1 40 40 LEU CD1 C 13 24.130 0.020 . 1 . . . . 40 L CD1 . 15384 1 401 . 1 1 40 40 LEU CD2 C 13 24.130 0.020 . 1 . . . . 40 L CD2 . 15384 1 402 . 1 1 40 40 LEU CG C 13 26.760 0.020 . 1 . . . . 40 L CG . 15384 1 403 . 1 1 40 40 LEU N N 15 120.100 0.002 . 1 . . . . 40 L N . 15384 1 404 . 1 1 41 41 CYS H H 1 8.181 0.004 . 1 . . . . 41 C H . 15384 1 405 . 1 1 41 41 CYS HA H 1 4.130 0.001 . 1 . . . . 41 C HA . 15384 1 406 . 1 1 41 41 CYS HB2 H 1 3.204 0.005 . 2 . . . . 41 C QB . 15384 1 407 . 1 1 41 41 CYS HB3 H 1 3.204 0.005 . 2 . . . . 41 C QB . 15384 1 408 . 1 1 41 41 CYS CA C 13 64.289 0.020 . 1 . . . . 41 C CA . 15384 1 409 . 1 1 41 41 CYS CB C 13 27.088 0.020 . 1 . . . . 41 C CB . 15384 1 410 . 1 1 41 41 CYS N N 15 117.308 0.025 . 1 . . . . 41 C N . 15384 1 411 . 1 1 42 42 GLU H H 1 8.254 0.001 . 1 . . . . 42 E H . 15384 1 412 . 1 1 42 42 GLU HA H 1 4.171 0.005 . 1 . . . . 42 E HA . 15384 1 413 . 1 1 42 42 GLU HB2 H 1 2.236 0.002 . 2 . . . . 42 E QB . 15384 1 414 . 1 1 42 42 GLU HB3 H 1 2.236 0.002 . 2 . . . . 42 E QB . 15384 1 415 . 1 1 42 42 GLU HG2 H 1 2.508 0.002 . 2 . . . . 42 E QG . 15384 1 416 . 1 1 42 42 GLU HG3 H 1 2.508 0.002 . 2 . . . . 42 E QG . 15384 1 417 . 1 1 42 42 GLU CA C 13 58.594 0.019 . 1 . . . . 42 E CA . 15384 1 418 . 1 1 42 42 GLU CB C 13 28.854 0.020 . 1 . . . . 42 E CB . 15384 1 419 . 1 1 42 42 GLU CG C 13 34.334 0.020 . 1 . . . . 42 E CG . 15384 1 420 . 1 1 42 42 GLU N N 15 119.400 0.016 . 1 . . . . 42 E N . 15384 1 421 . 1 1 43 43 GLU H H 1 8.510 0.002 . 1 . . . . 43 E H . 15384 1 422 . 1 1 43 43 GLU HA H 1 4.107 0.005 . 1 . . . . 43 E HA . 15384 1 423 . 1 1 43 43 GLU HB2 H 1 2.162 0.022 . 2 . . . . 43 E QB . 15384 1 424 . 1 1 43 43 GLU HB3 H 1 2.162 0.022 . 2 . . . . 43 E QB . 15384 1 425 . 1 1 43 43 GLU HG2 H 1 2.385 0.002 . 2 . . . . 43 E QG . 15384 1 426 . 1 1 43 43 GLU HG3 H 1 2.385 0.002 . 2 . . . . 43 E QG . 15384 1 427 . 1 1 43 43 GLU CA C 13 58.906 0.011 . 1 . . . . 43 E CA . 15384 1 428 . 1 1 43 43 GLU CB C 13 28.720 0.056 . 1 . . . . 43 E CB . 15384 1 429 . 1 1 43 43 GLU N N 15 121.293 0.032 . 1 . . . . 43 E N . 15384 1 430 . 1 1 44 44 ALA H H 1 8.884 0.001 . 1 . . . . 44 A H . 15384 1 431 . 1 1 44 44 ALA HA H 1 3.924 0.002 . 1 . . . . 44 A HA . 15384 1 432 . 1 1 44 44 ALA HB1 H 1 1.360 0.006 . 1 . . . . 44 A QB . 15384 1 433 . 1 1 44 44 ALA HB2 H 1 1.360 0.006 . 1 . . . . 44 A QB . 15384 1 434 . 1 1 44 44 ALA HB3 H 1 1.360 0.006 . 1 . . . . 44 A QB . 15384 1 435 . 1 1 44 44 ALA CA C 13 55.208 0.026 . 1 . . . . 44 A CA . 15384 1 436 . 1 1 44 44 ALA CB C 13 18.324 0.053 . 1 . . . . 44 A CB . 15384 1 437 . 1 1 44 44 ALA N N 15 122.335 0.033 . 1 . . . . 44 A N . 15384 1 438 . 1 1 45 45 ALA H H 1 8.034 0.001 . 1 . . . . 45 A H . 15384 1 439 . 1 1 45 45 ALA HA H 1 4.195 0.006 . 1 . . . . 45 A HA . 15384 1 440 . 1 1 45 45 ALA HB1 H 1 1.564 0.016 . 1 . . . . 45 A QB . 15384 1 441 . 1 1 45 45 ALA HB2 H 1 1.564 0.016 . 1 . . . . 45 A QB . 15384 1 442 . 1 1 45 45 ALA HB3 H 1 1.564 0.016 . 1 . . . . 45 A QB . 15384 1 443 . 1 1 45 45 ALA CA C 13 55.043 0.020 . 1 . . . . 45 A CA . 15384 1 444 . 1 1 45 45 ALA CB C 13 18.055 0.136 . 1 . . . . 45 A CB . 15384 1 445 . 1 1 45 45 ALA N N 15 119.203 0.044 . 1 . . . . 45 A N . 15384 1 446 . 1 1 46 46 LYS H H 1 7.707 0.002 . 1 . . . . 46 K H . 15384 1 447 . 1 1 46 46 LYS HA H 1 4.191 0.002 . 1 . . . . 46 K HA . 15384 1 448 . 1 1 46 46 LYS HB2 H 1 1.923 0.002 . 2 . . . . 46 K QB . 15384 1 449 . 1 1 46 46 LYS HB3 H 1 1.923 0.002 . 2 . . . . 46 K QB . 15384 1 450 . 1 1 46 46 LYS HE2 H 1 3.026 0.002 . 2 . . . . 46 K QE . 15384 1 451 . 1 1 46 46 LYS HE3 H 1 3.026 0.002 . 2 . . . . 46 K QE . 15384 1 452 . 1 1 46 46 LYS HG2 H 1 1.557 0.002 . 2 . . . . 46 K QG . 15384 1 453 . 1 1 46 46 LYS HG3 H 1 1.557 0.002 . 2 . . . . 46 K QG . 15384 1 454 . 1 1 46 46 LYS CA C 13 59.073 0.020 . 1 . . . . 46 K CA . 15384 1 455 . 1 1 46 46 LYS CB C 13 32.601 0.020 . 1 . . . . 46 K CB . 15384 1 456 . 1 1 46 46 LYS CE C 13 40.460 0.020 . 1 . . . . 46 K CE . 15384 1 457 . 1 1 46 46 LYS CG C 13 25.250 0.020 . 1 . . . . 46 K CG . 15384 1 458 . 1 1 46 46 LYS N N 15 118.640 0.063 . 1 . . . . 46 K N . 15384 1 459 . 1 1 47 47 LYS H H 1 8.158 0.002 . 1 . . . . 47 K H . 15384 1 460 . 1 1 47 47 LYS HA H 1 4.056 0.003 . 1 . . . . 47 K HA . 15384 1 461 . 1 1 47 47 LYS HB2 H 1 2.002 0.012 . 2 . . . . 47 K QB . 15384 1 462 . 1 1 47 47 LYS HB3 H 1 2.002 0.012 . 2 . . . . 47 K QB . 15384 1 463 . 1 1 47 47 LYS HE2 H 1 3.019 0.002 . 2 . . . . 47 K QE . 15384 1 464 . 1 1 47 47 LYS HE3 H 1 3.019 0.002 . 2 . . . . 47 K QE . 15384 1 465 . 1 1 47 47 LYS HG2 H 1 1.626 0.002 . 2 . . . . 47 K QG . 15384 1 466 . 1 1 47 47 LYS HG3 H 1 1.626 0.002 . 2 . . . . 47 K QG . 15384 1 467 . 1 1 47 47 LYS CA C 13 59.537 0.020 . 1 . . . . 47 K CA . 15384 1 468 . 1 1 47 47 LYS CB C 13 32.294 0.064 . 1 . . . . 47 K CB . 15384 1 469 . 1 1 47 47 LYS CE C 13 40.210 0.020 . 1 . . . . 47 K CE . 15384 1 470 . 1 1 47 47 LYS CG C 13 25.142 0.020 . 1 . . . . 47 K CG . 15384 1 471 . 1 1 47 47 LYS N N 15 118.713 0.007 . 1 . . . . 47 K N . 15384 1 472 . 1 1 48 48 ALA H H 1 8.036 0.002 . 1 . . . . 48 A H . 15384 1 473 . 1 1 48 48 ALA HA H 1 4.271 0.002 . 1 . . . . 48 A HA . 15384 1 474 . 1 1 48 48 ALA HB1 H 1 1.469 0.002 . 1 . . . . 48 A QB . 15384 1 475 . 1 1 48 48 ALA HB2 H 1 1.469 0.002 . 1 . . . . 48 A QB . 15384 1 476 . 1 1 48 48 ALA HB3 H 1 1.469 0.002 . 1 . . . . 48 A QB . 15384 1 477 . 1 1 48 48 ALA CA C 13 55.690 0.020 . 1 . . . . 48 A CA . 15384 1 478 . 1 1 48 48 ALA CB C 13 18.151 0.020 . 1 . . . . 48 A CB . 15384 1 479 . 1 1 48 48 ALA N N 15 119.339 0.043 . 1 . . . . 48 A N . 15384 1 480 . 1 1 49 49 GLU H H 1 8.342 0.003 . 1 . . . . 49 E H . 15384 1 481 . 1 1 49 49 GLU HA H 1 4.035 0.002 . 1 . . . . 49 E HA . 15384 1 482 . 1 1 49 49 GLU HB2 H 1 2.246 0.002 . 1 . . . . 49 E HB2 . 15384 1 483 . 1 1 49 49 GLU HB3 H 1 2.192 0.002 . 1 . . . . 49 E HB3 . 15384 1 484 . 1 1 49 49 GLU HG2 H 1 2.668 0.002 . 1 . . . . 49 E HG2 . 15384 1 485 . 1 1 49 49 GLU HG3 H 1 2.240 0.003 . 1 . . . . 49 E HG3 . 15384 1 486 . 1 1 49 49 GLU CA C 13 59.854 0.020 . 1 . . . . 49 E CA . 15384 1 487 . 1 1 49 49 GLU CB C 13 28.212 0.013 . 1 . . . . 49 E CB . 15384 1 488 . 1 1 49 49 GLU CG C 13 33.153 0.027 . 1 . . . . 49 E CG . 15384 1 489 . 1 1 49 49 GLU N N 15 117.615 0.077 . 1 . . . . 49 E N . 15384 1 490 . 1 1 50 50 GLU H H 1 7.930 0.002 . 1 . . . . 50 E H . 15384 1 491 . 1 1 50 50 GLU HA H 1 4.284 0.001 . 1 . . . . 50 E HA . 15384 1 492 . 1 1 50 50 GLU HB2 H 1 2.211 0.002 . 2 . . . . 50 E QB . 15384 1 493 . 1 1 50 50 GLU HB3 H 1 2.211 0.002 . 2 . . . . 50 E QB . 15384 1 494 . 1 1 50 50 GLU CA C 13 57.791 0.064 . 1 . . . . 50 E CA . 15384 1 495 . 1 1 50 50 GLU CB C 13 28.714 0.020 . 1 . . . . 50 E CB . 15384 1 496 . 1 1 50 50 GLU N N 15 117.916 0.081 . 1 . . . . 50 E N . 15384 1 497 . 1 1 51 51 LEU H H 1 8.117 0.004 . 1 . . . . 51 L H . 15384 1 498 . 1 1 51 51 LEU HA H 1 4.075 0.002 . 1 . . . . 51 L HA . 15384 1 499 . 1 1 51 51 LEU HB2 H 1 1.739 0.004 . 2 . . . . 51 L QB . 15384 1 500 . 1 1 51 51 LEU HB3 H 1 1.739 0.004 . 2 . . . . 51 L QB . 15384 1 501 . 1 1 51 51 LEU HD11 H 1 0.914 0.002 . 2 . . . . 51 L QQD . 15384 1 502 . 1 1 51 51 LEU HD12 H 1 0.914 0.002 . 2 . . . . 51 L QQD . 15384 1 503 . 1 1 51 51 LEU HD13 H 1 0.914 0.002 . 2 . . . . 51 L QQD . 15384 1 504 . 1 1 51 51 LEU HD21 H 1 0.914 0.002 . 2 . . . . 51 L QQD . 15384 1 505 . 1 1 51 51 LEU HD22 H 1 0.914 0.002 . 2 . . . . 51 L QQD . 15384 1 506 . 1 1 51 51 LEU HD23 H 1 0.914 0.002 . 2 . . . . 51 L QQD . 15384 1 507 . 1 1 51 51 LEU HG H 1 1.735 0.002 . 1 . . . . 51 L HG . 15384 1 508 . 1 1 51 51 LEU CA C 13 59.099 0.020 . 1 . . . . 51 L CA . 15384 1 509 . 1 1 51 51 LEU CB C 13 41.755 0.161 . 1 . . . . 51 L CB . 15384 1 510 . 1 1 51 51 LEU CD1 C 13 23.510 0.020 . 1 . . . . 51 L CD1 . 15384 1 511 . 1 1 51 51 LEU CD2 C 13 23.510 0.020 . 1 . . . . 51 L CD2 . 15384 1 512 . 1 1 51 51 LEU CG C 13 27.250 0.020 . 1 . . . . 51 L CG . 15384 1 513 . 1 1 51 51 LEU N N 15 120.297 0.068 . 1 . . . . 51 L N . 15384 1 514 . 1 1 52 52 PHE H H 1 8.422 0.002 . 1 . . . . 52 F H . 15384 1 515 . 1 1 52 52 PHE HA H 1 4.258 0.002 . 1 . . . . 52 F HA . 15384 1 516 . 1 1 52 52 PHE HB2 H 1 3.014 0.002 . 2 . . . . 52 F QB . 15384 1 517 . 1 1 52 52 PHE HB3 H 1 3.014 0.002 . 2 . . . . 52 F QB . 15384 1 518 . 1 1 52 52 PHE HD1 H 1 7.260 0.002 . 3 . . . . 52 F QD . 15384 1 519 . 1 1 52 52 PHE HD2 H 1 7.260 0.002 . 3 . . . . 52 F QD . 15384 1 520 . 1 1 52 52 PHE CA C 13 61.787 0.020 . 1 . . . . 52 F CA . 15384 1 521 . 1 1 52 52 PHE CB C 13 38.388 0.020 . 1 . . . . 52 F CB . 15384 1 522 . 1 1 52 52 PHE N N 15 118.000 0.020 . 1 . . . . 52 F N . 15384 1 523 . 1 1 53 53 LYS H H 1 8.084 0.005 . 1 . . . . 53 K H . 15384 1 524 . 1 1 53 53 LYS HA H 1 4.156 0.002 . 1 . . . . 53 K HA . 15384 1 525 . 1 1 53 53 LYS HB2 H 1 1.953 0.037 . 2 . . . . 53 K QB . 15384 1 526 . 1 1 53 53 LYS HB3 H 1 1.953 0.037 . 2 . . . . 53 K QB . 15384 1 527 . 1 1 53 53 LYS HD2 H 1 1.743 0.002 . 2 . . . . 53 K QD . 15384 1 528 . 1 1 53 53 LYS HD3 H 1 1.743 0.002 . 2 . . . . 53 K QD . 15384 1 529 . 1 1 53 53 LYS HE2 H 1 3.017 0.002 . 2 . . . . 53 K QE . 15384 1 530 . 1 1 53 53 LYS HE3 H 1 3.017 0.002 . 2 . . . . 53 K QE . 15384 1 531 . 1 1 53 53 LYS HG2 H 1 1.498 0.002 . 2 . . . . 53 K QG . 15384 1 532 . 1 1 53 53 LYS HG3 H 1 1.498 0.002 . 2 . . . . 53 K QG . 15384 1 533 . 1 1 53 53 LYS CA C 13 59.510 0.020 . 1 . . . . 53 K CA . 15384 1 534 . 1 1 53 53 LYS CB C 13 32.416 0.205 . 1 . . . . 53 K CB . 15384 1 535 . 1 1 53 53 LYS CE C 13 40.520 0.020 . 1 . . . . 53 K CE . 15384 1 536 . 1 1 53 53 LYS CG C 13 25.130 0.020 . 1 . . . . 53 K CG . 15384 1 537 . 1 1 53 53 LYS N N 15 120.105 0.017 . 1 . . . . 53 K N . 15384 1 538 . 1 1 54 54 LEU H H 1 7.978 0.002 . 1 . . . . 54 L H . 15384 1 539 . 1 1 54 54 LEU HA H 1 4.300 0.002 . 1 . . . . 54 L HA . 15384 1 540 . 1 1 54 54 LEU HB2 H 1 1.815 0.002 . 2 . . . . 54 L QB . 15384 1 541 . 1 1 54 54 LEU HB3 H 1 1.815 0.002 . 2 . . . . 54 L QB . 15384 1 542 . 1 1 54 54 LEU HD11 H 1 0.885 0.002 . 2 . . . . 54 L QQD . 15384 1 543 . 1 1 54 54 LEU HD12 H 1 0.885 0.002 . 2 . . . . 54 L QQD . 15384 1 544 . 1 1 54 54 LEU HD13 H 1 0.885 0.002 . 2 . . . . 54 L QQD . 15384 1 545 . 1 1 54 54 LEU HD21 H 1 0.885 0.002 . 2 . . . . 54 L QQD . 15384 1 546 . 1 1 54 54 LEU HD22 H 1 0.885 0.002 . 2 . . . . 54 L QQD . 15384 1 547 . 1 1 54 54 LEU HD23 H 1 0.885 0.002 . 2 . . . . 54 L QQD . 15384 1 548 . 1 1 54 54 LEU HG H 1 1.815 0.003 . 1 . . . . 54 L HG . 15384 1 549 . 1 1 54 54 LEU CA C 13 58.020 0.020 . 1 . . . . 54 L CA . 15384 1 550 . 1 1 54 54 LEU CB C 13 41.998 0.106 . 1 . . . . 54 L CB . 15384 1 551 . 1 1 54 54 LEU CG C 13 27.364 0.020 . 1 . . . . 54 L CG . 15384 1 552 . 1 1 54 54 LEU N N 15 119.843 0.003 . 1 . . . . 54 L N . 15384 1 553 . 1 1 55 55 ALA H H 1 8.538 0.002 . 1 . . . . 55 A H . 15384 1 554 . 1 1 55 55 ALA HA H 1 4.100 0.017 . 1 . . . . 55 A HA . 15384 1 555 . 1 1 55 55 ALA HB1 H 1 1.480 0.005 . 1 . . . . 55 A QB . 15384 1 556 . 1 1 55 55 ALA HB2 H 1 1.480 0.005 . 1 . . . . 55 A QB . 15384 1 557 . 1 1 55 55 ALA HB3 H 1 1.480 0.005 . 1 . . . . 55 A QB . 15384 1 558 . 1 1 55 55 ALA CA C 13 55.006 0.020 . 1 . . . . 55 A CA . 15384 1 559 . 1 1 55 55 ALA CB C 13 17.746 0.049 . 1 . . . . 55 A CB . 15384 1 560 . 1 1 55 55 ALA N N 15 121.400 0.171 . 1 . . . . 55 A N . 15384 1 561 . 1 1 56 56 GLU H H 1 8.303 0.001 . 1 . . . . 56 E H . 15384 1 562 . 1 1 56 56 GLU HA H 1 4.063 0.022 . 1 . . . . 56 E HA . 15384 1 563 . 1 1 56 56 GLU HB2 H 1 2.204 0.002 . 1 . . . . 56 E HB2 . 15384 1 564 . 1 1 56 56 GLU HB3 H 1 2.442 0.002 . 1 . . . . 56 E HB3 . 15384 1 565 . 1 1 56 56 GLU HG2 H 1 2.444 0.007 . 2 . . . . 56 E QG . 15384 1 566 . 1 1 56 56 GLU HG3 H 1 2.444 0.007 . 2 . . . . 56 E QG . 15384 1 567 . 1 1 56 56 GLU CA C 13 59.144 0.016 . 1 . . . . 56 E CA . 15384 1 568 . 1 1 56 56 GLU CB C 13 28.949 0.023 . 1 . . . . 56 E CB . 15384 1 569 . 1 1 56 56 GLU CG C 13 35.311 0.028 . 1 . . . . 56 E CG . 15384 1 570 . 1 1 56 56 GLU N N 15 116.799 0.009 . 1 . . . . 56 E N . 15384 1 571 . 1 1 57 57 GLU H H 1 7.905 0.002 . 1 . . . . 57 E H . 15384 1 572 . 1 1 57 57 GLU HA H 1 4.176 0.009 . 1 . . . . 57 E HA . 15384 1 573 . 1 1 57 57 GLU HB2 H 1 2.200 0.002 . 2 . . . . 57 E QB . 15384 1 574 . 1 1 57 57 GLU HB3 H 1 2.200 0.002 . 2 . . . . 57 E QB . 15384 1 575 . 1 1 57 57 GLU CA C 13 58.800 0.006 . 1 . . . . 57 E CA . 15384 1 576 . 1 1 57 57 GLU CB C 13 28.748 0.016 . 1 . . . . 57 E CB . 15384 1 577 . 1 1 57 57 GLU N N 15 117.400 0.020 . 1 . . . . 57 E N . 15384 1 578 . 1 1 58 58 ARG H H 1 8.448 0.001 . 1 . . . . 58 R H . 15384 1 579 . 1 1 58 58 ARG HA H 1 4.227 0.002 . 1 . . . . 58 R HA . 15384 1 580 . 1 1 58 58 ARG HB2 H 1 1.886 0.002 . 2 . . . . 58 R QB . 15384 1 581 . 1 1 58 58 ARG HB3 H 1 1.886 0.002 . 2 . . . . 58 R QB . 15384 1 582 . 1 1 58 58 ARG HD2 H 1 3.258 0.002 . 2 . . . . 58 R QD . 15384 1 583 . 1 1 58 58 ARG HD3 H 1 3.258 0.002 . 2 . . . . 58 R QD . 15384 1 584 . 1 1 58 58 ARG HG2 H 1 1.958 0.002 . 2 . . . . 58 R QG . 15384 1 585 . 1 1 58 58 ARG HG3 H 1 1.958 0.002 . 2 . . . . 58 R QG . 15384 1 586 . 1 1 58 58 ARG CA C 13 58.257 0.020 . 1 . . . . 58 R CA . 15384 1 587 . 1 1 58 58 ARG CB C 13 30.048 0.020 . 1 . . . . 58 R CB . 15384 1 588 . 1 1 58 58 ARG CD C 13 43.320 0.020 . 1 . . . . 58 R CD . 15384 1 589 . 1 1 58 58 ARG CG C 13 30.280 0.020 . 1 . . . . 58 R CG . 15384 1 590 . 1 1 58 58 ARG N N 15 124.042 0.004 . 1 . . . . 58 R N . 15384 1 591 . 1 1 59 59 LEU H H 1 8.093 0.002 . 1 . . . . 59 L H . 15384 1 592 . 1 1 59 59 LEU HA H 1 4.141 0.001 . 1 . . . . 59 L HA . 15384 1 593 . 1 1 59 59 LEU HB2 H 1 1.585 0.003 . 2 . . . . 59 L QB . 15384 1 594 . 1 1 59 59 LEU HB3 H 1 1.585 0.003 . 2 . . . . 59 L QB . 15384 1 595 . 1 1 59 59 LEU HD11 H 1 0.766 0.002 . 2 . . . . 59 L QQD . 15384 1 596 . 1 1 59 59 LEU HD12 H 1 0.766 0.002 . 2 . . . . 59 L QQD . 15384 1 597 . 1 1 59 59 LEU HD13 H 1 0.766 0.002 . 2 . . . . 59 L QQD . 15384 1 598 . 1 1 59 59 LEU HD21 H 1 0.766 0.002 . 2 . . . . 59 L QQD . 15384 1 599 . 1 1 59 59 LEU HD22 H 1 0.766 0.002 . 2 . . . . 59 L QQD . 15384 1 600 . 1 1 59 59 LEU HD23 H 1 0.766 0.002 . 2 . . . . 59 L QQD . 15384 1 601 . 1 1 59 59 LEU CA C 13 56.646 0.020 . 1 . . . . 59 L CA . 15384 1 602 . 1 1 59 59 LEU CB C 13 42.309 0.020 . 1 . . . . 59 L CB . 15384 1 603 . 1 1 59 59 LEU CD1 C 13 25.483 0.020 . 1 . . . . 59 L CD1 . 15384 1 604 . 1 1 59 59 LEU CD2 C 13 25.483 0.020 . 1 . . . . 59 L CD2 . 15384 1 605 . 1 1 59 59 LEU N N 15 119.646 0.023 . 1 . . . . 59 L N . 15384 1 606 . 1 1 60 60 LYS H H 1 7.630 0.002 . 1 . . . . 60 K H . 15384 1 607 . 1 1 60 60 LYS HA H 1 4.211 0.002 . 1 . . . . 60 K HA . 15384 1 608 . 1 1 60 60 LYS HB2 H 1 1.917 0.017 . 2 . . . . 60 K QB . 15384 1 609 . 1 1 60 60 LYS HB3 H 1 1.917 0.017 . 2 . . . . 60 K QB . 15384 1 610 . 1 1 60 60 LYS HD2 H 1 1.622 0.002 . 2 . . . . 60 K QD . 15384 1 611 . 1 1 60 60 LYS HD3 H 1 1.622 0.002 . 2 . . . . 60 K QD . 15384 1 612 . 1 1 60 60 LYS HE2 H 1 2.726 0.006 . 2 . . . . 60 K QE . 15384 1 613 . 1 1 60 60 LYS HE3 H 1 2.726 0.006 . 2 . . . . 60 K QE . 15384 1 614 . 1 1 60 60 LYS HG2 H 1 1.466 0.002 . 2 . . . . 60 K QG . 15384 1 615 . 1 1 60 60 LYS HG3 H 1 1.466 0.002 . 2 . . . . 60 K QG . 15384 1 616 . 1 1 60 60 LYS CA C 13 57.548 0.020 . 1 . . . . 60 K CA . 15384 1 617 . 1 1 60 60 LYS CB C 13 32.909 0.109 . 1 . . . . 60 K CB . 15384 1 618 . 1 1 60 60 LYS CD C 13 25.000 0.020 . 1 . . . . 60 K CD . 15384 1 619 . 1 1 60 60 LYS CE C 13 39.324 0.020 . 1 . . . . 60 K CE . 15384 1 620 . 1 1 60 60 LYS CG C 13 25.352 0.020 . 1 . . . . 60 K CG . 15384 1 621 . 1 1 60 60 LYS N N 15 118.091 0.012 . 1 . . . . 60 K N . 15384 1 622 . 1 1 61 61 LYS H H 1 7.667 0.001 . 1 . . . . 61 K H . 15384 1 623 . 1 1 61 61 LYS HA H 1 4.362 0.002 . 1 . . . . 61 K HA . 15384 1 624 . 1 1 61 61 LYS HB2 H 1 1.829 0.031 . 2 . . . . 61 K QB . 15384 1 625 . 1 1 61 61 LYS HB3 H 1 1.829 0.031 . 2 . . . . 61 K QB . 15384 1 626 . 1 1 61 61 LYS HE2 H 1 3.063 0.002 . 2 . . . . 61 K QE . 15384 1 627 . 1 1 61 61 LYS HE3 H 1 3.063 0.002 . 2 . . . . 61 K QE . 15384 1 628 . 1 1 61 61 LYS HG2 H 1 1.541 0.002 . 2 . . . . 61 K QG . 15384 1 629 . 1 1 61 61 LYS HG3 H 1 1.541 0.002 . 2 . . . . 61 K QG . 15384 1 630 . 1 1 61 61 LYS CA C 13 56.170 0.020 . 1 . . . . 61 K CA . 15384 1 631 . 1 1 61 61 LYS CB C 13 32.941 0.019 . 1 . . . . 61 K CB . 15384 1 632 . 1 1 61 61 LYS CD C 13 25.000 0.020 . 1 . . . . 61 K CD . 15384 1 633 . 1 1 61 61 LYS CE C 13 40.626 0.020 . 1 . . . . 61 K CE . 15384 1 634 . 1 1 61 61 LYS N N 15 119.491 0.058 . 1 . . . . 61 K N . 15384 1 635 . 1 1 62 62 LEU H H 1 7.691 0.002 . 1 . . . . 62 L H . 15384 1 636 . 1 1 62 62 LEU HA H 1 4.282 0.003 . 1 . . . . 62 L HA . 15384 1 637 . 1 1 62 62 LEU HB2 H 1 1.679 0.006 . 2 . . . . 62 L QB . 15384 1 638 . 1 1 62 62 LEU HB3 H 1 1.679 0.006 . 2 . . . . 62 L QB . 15384 1 639 . 1 1 62 62 LEU HD11 H 1 0.917 0.002 . 2 . . . . 62 L QQD . 15384 1 640 . 1 1 62 62 LEU HD12 H 1 0.917 0.002 . 2 . . . . 62 L QQD . 15384 1 641 . 1 1 62 62 LEU HD13 H 1 0.917 0.002 . 2 . . . . 62 L QQD . 15384 1 642 . 1 1 62 62 LEU HD21 H 1 0.917 0.002 . 2 . . . . 62 L QQD . 15384 1 643 . 1 1 62 62 LEU HD22 H 1 0.917 0.002 . 2 . . . . 62 L QQD . 15384 1 644 . 1 1 62 62 LEU HD23 H 1 0.917 0.002 . 2 . . . . 62 L QQD . 15384 1 645 . 1 1 62 62 LEU CA C 13 56.167 0.020 . 1 . . . . 62 L CA . 15384 1 646 . 1 1 62 62 LEU CB C 13 43.039 0.020 . 1 . . . . 62 L CB . 15384 1 647 . 1 1 62 62 LEU CD1 C 13 24.480 0.020 . 1 . . . . 62 L CD1 . 15384 1 648 . 1 1 62 62 LEU CD2 C 13 24.480 0.020 . 1 . . . . 62 L CD2 . 15384 1 649 . 1 1 62 62 LEU N N 15 126.659 0.002 . 1 . . . . 62 L N . 15384 1 stop_ save_