data_53456 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53456 _Entry.Title ; CBP Nuclear Coactivator Binding Domain with a 4-(R) fluoroproline at position 2077 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-11-27 _Entry.Accession_date 2025-11-27 _Entry.Last_release_date 2025-12-01 _Entry.Original_release_date 2025-12-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; NMR study of the Nuclear Coactivator Binding Domain of CREB binding Protein with Proline 2077 substituted by a 4-(R) fluoroproline. ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Bruno Kieffer . . . 0000-0002-2033-4679 53456 2 Abir 'Ben Bouzayene' . . . . 53456 3 Vladimir Torbeev . . . . 53456 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . igbmc . 53456 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53456 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 141 53456 '15N chemical shifts' 26 53456 '1H chemical shifts' 270 53456 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-06-02 . original BMRB . 53456 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53456 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Distinct Molten-globule Conformations in an Interacting Protein Domain Resolved via 19F NMR of Fluoroprolines ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Abir 'Ben Bouzayene' . . . . 53456 1 2 Mariam Sai . . . . 53456 1 3 Alexis Join . . . . 53456 1 4 Yves Nomine . . . . 53456 1 5 Vladimir Torbeev . . . . 53456 1 6 Bruno Kieffer . . . . 53456 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53456 _Assembly.ID 1 _Assembly.Name MSM12 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 5273.1467 _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 MSM12 1 $entity_1 . . yes 'molten globule' yes no . . . 53456 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53456 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SALQDLLRTLKSXSSPQQQQ QVLNILKSNPQLMAAFIKQR TAKYVAN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 47 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 2066-2112 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5273.1467 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The X residue is a 4-R fluoroproline' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes UniProt Q92793 . Q92793 . . . . . . . . . . . . . . 53456 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Transcriptional co-activator' 53456 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 . SER . 53456 1 2 . ALA . 53456 1 3 . LEU . 53456 1 4 . GLN . 53456 1 5 . ASP . 53456 1 6 . LEU . 53456 1 7 . LEU . 53456 1 8 . ARG . 53456 1 9 . THR . 53456 1 10 . LEU . 53456 1 11 . LYS . 53456 1 12 . SER . 53456 1 13 . FP9 . 53456 1 14 . SER . 53456 1 15 . SER . 53456 1 16 . PRO . 53456 1 17 . GLN . 53456 1 18 . GLN . 53456 1 19 . GLN . 53456 1 20 . GLN . 53456 1 21 . GLN . 53456 1 22 . VAL . 53456 1 23 . LEU . 53456 1 24 . ASN . 53456 1 25 . ILE . 53456 1 26 . LEU . 53456 1 27 . LYS . 53456 1 28 . SER . 53456 1 29 . ASN . 53456 1 30 . PRO . 53456 1 31 . GLN . 53456 1 32 . LEU . 53456 1 33 . MET . 53456 1 34 . ALA . 53456 1 35 . ALA . 53456 1 36 . PHE . 53456 1 37 . ILE . 53456 1 38 . LYS . 53456 1 39 . GLN . 53456 1 40 . ARG . 53456 1 41 . THR . 53456 1 42 . ALA . 53456 1 43 . LYS . 53456 1 44 . TYR . 53456 1 45 . VAL . 53456 1 46 . ALA . 53456 1 47 . ASN . 53456 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 53456 1 . ALA 2 2 53456 1 . LEU 3 3 53456 1 . GLN 4 4 53456 1 . ASP 5 5 53456 1 . LEU 6 6 53456 1 . LEU 7 7 53456 1 . ARG 8 8 53456 1 . THR 9 9 53456 1 . LEU 10 10 53456 1 . LYS 11 11 53456 1 . SER 12 12 53456 1 . FP9 13 13 53456 1 . SER 14 14 53456 1 . SER 15 15 53456 1 . PRO 16 16 53456 1 . GLN 17 17 53456 1 . GLN 18 18 53456 1 . GLN 19 19 53456 1 . GLN 20 20 53456 1 . GLN 21 21 53456 1 . VAL 22 22 53456 1 . LEU 23 23 53456 1 . ASN 24 24 53456 1 . ILE 25 25 53456 1 . LEU 26 26 53456 1 . LYS 27 27 53456 1 . SER 28 28 53456 1 . ASN 29 29 53456 1 . PRO 30 30 53456 1 . GLN 31 31 53456 1 . LEU 32 32 53456 1 . MET 33 33 53456 1 . ALA 34 34 53456 1 . ALA 35 35 53456 1 . PHE 36 36 53456 1 . ILE 37 37 53456 1 . LYS 38 38 53456 1 . GLN 39 39 53456 1 . ARG 40 40 53456 1 . THR 41 41 53456 1 . ALA 42 42 53456 1 . LYS 43 43 53456 1 . TYR 44 44 53456 1 . VAL 45 45 53456 1 . ALA 46 46 53456 1 . ASN 47 47 53456 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53456 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 53456 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53456 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 53456 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FP9 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FP9 _Chem_comp.Entry_ID 53456 _Chem_comp.ID FP9 _Chem_comp.Provenance PDB _Chem_comp.Name (4R)-4-fluoro-L-proline _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code FP9 _Chem_comp.PDB_code FP9 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code FP9 _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H8FNO2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID PRO _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H8 F N O2' _Chem_comp.Formula_weight 133.121 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3IPN _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(CNC1C(=O)O)F SMILES 'OpenEye OEToolkits' 1.7.6 53456 FP9 C1[C@H](CN[C@@H]1C(=O)O)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 53456 FP9 InChI=1S/C5H8FNO2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 InChI InChI 1.03 53456 FP9 O=C(O)C1NCC(F)C1 SMILES ACDLabs 12.01 53456 FP9 OC(=O)[C@@H]1C[C@@H](F)CN1 SMILES_CANONICAL CACTVS 3.385 53456 FP9 OC(=O)[CH]1C[CH](F)CN1 SMILES CACTVS 3.385 53456 FP9 ZIWHMENIDGOELV-DMTCNVIQSA-N InChIKey InChI 1.03 53456 FP9 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,4R)-4-fluoranylpyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 53456 FP9 (4R)-4-fluoro-L-proline 'SYSTEMATIC NAME' ACDLabs 12.01 53456 FP9 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 C . C . . N 0 . . . 1 N N . . . . 12.195 . 7.329 . 33.260 . -1.845 0.080 0.014 1 . 53456 FP9 N N N N . N . . N 0 . . . 1 N N . . . . 12.031 . 8.985 . 31.428 . 0.117 -1.377 0.281 2 . 53456 FP9 O O O O . O . . N 0 . . . 1 N N . . . . 11.015 . 7.003 . 33.103 . -2.277 -0.751 -0.749 3 . 53456 FP9 CA CA CA CA . C . . S 0 . . . 1 N N . . . . 12.736 . 8.623 . 32.669 . -0.419 -0.007 0.494 4 . 53456 FP9 CB CB CB CB . C . . N 0 . . . 1 N N . . . . 12.429 . 9.802 . 33.622 . 0.492 0.903 -0.357 5 . 53456 FP9 CD CD CD CD . C . . N 0 . . . 1 N N . . . . 11.397 . 10.319 . 31.511 . 1.591 -1.194 0.270 6 . 53456 FP9 FD FD FD FD . F . . N 0 . . . 1 N N . . . . 13.397 . 11.467 . 32.184 . 2.871 0.845 0.060 7 . 53456 FP9 CG CG CG CG . C . . R 0 . . . 1 N N . . . . 12.092 . 10.920 . 32.706 . 1.814 0.122 -0.504 8 . 53456 FP9 OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 13.067 . 6.478 . 34.008 . -2.633 1.083 0.432 9 . 53456 FP9 HN HN HN HN . H . . N 0 . . . 1 N Y . . . . 12.688 . 8.988 . 30.674 . -0.166 -1.995 1.027 10 . 53456 FP9 HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.820 . 8.545 . 32.501 . -0.355 0.266 1.548 11 . 53456 FP9 HB HB HB HB . H . . N 0 . . . 1 N N . . . . 11.579 . 9.564 . 34.279 . 0.045 1.078 -1.335 12 . 53456 FP9 HBA HBA HBA HBA . H . . N 0 . . . 1 N N . . . . 13.308 . 10.049 . 34.235 . 0.667 1.849 0.155 13 . 53456 FP9 HD HD HD HD . H . . N 0 . . . 1 N N . . . . 11.584 . 10.908 . 30.601 . 1.971 -1.106 1.288 14 . 53456 FP9 HDA HDA HDA HDA . H . . N 0 . . . 1 N N . . . . 10.313 . 10.237 . 31.678 . 2.073 -2.025 -0.246 15 . 53456 FP9 HG HG HG HG . H . . N 0 . . . 1 N N . . . . 11.483 . 11.695 . 33.194 . 2.016 -0.086 -1.555 16 . 53456 FP9 HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 12.586 . 5.716 . 34.308 . -3.539 1.099 0.094 17 . 53456 FP9 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 . DOUB C O N N 1 . 53456 FP9 2 . SING C CA N N 2 . 53456 FP9 3 . SING C OXT N N 3 . 53456 FP9 4 . SING N CA N N 4 . 53456 FP9 5 . SING N CD N N 5 . 53456 FP9 6 . SING N HN N N 6 . 53456 FP9 7 . SING CA CB N N 7 . 53456 FP9 8 . SING CA HA N N 8 . 53456 FP9 9 . SING CB CG N N 9 . 53456 FP9 10 . SING CB HB N N 10 . 53456 FP9 11 . SING CB HBA N N 11 . 53456 FP9 12 . SING CD CG N N 12 . 53456 FP9 13 . SING CD HD N N 13 . 53456 FP9 14 . SING CD HDA N N 14 . 53456 FP9 15 . SING FD CG N N 15 . 53456 FP9 16 . SING CG HG N N 16 . 53456 FP9 17 . SING OXT HXT N N 17 . 53456 FP9 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53456 _Sample.ID 1 _Sample.Name NCBD13R_S1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 MSM12 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.1 . . . 53456 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 53456 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53456 _Sample.ID 2 _Sample.Name NCBD13R_S2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 MSM12 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.1 . . . 53456 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 53456 2 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 53456 _Sample_condition_list.ID 1 _Sample_condition_list.Name Cd304K _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' 30 4 mM 53456 1 pH 6.8 0.1 pH 53456 1 pressure 1 . atm 53456 1 temperature 304 0.1 K 53456 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53456 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53456 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53456 _Software.ID 2 _Software.Type . _Software.Name DANGLE _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 53456 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53456 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name A700MHZ _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53456 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53456 1 2 '2D 1H-13C HSQC/HMQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53456 1 3 '2D 1H-15N HSQC/HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53456 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 53456 _Computing_platform.ID 1 _Computing_platform.Name 'ARIA V2' _Computing_platform.Reference_ID . _Computing_platform.Site 'Institut Pasteur Paris' _Computing_platform.Site_reference_ID . _Computing_platform.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53456 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name REF1H _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 53456 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53456 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329112 . . . . . 53456 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53456 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.02 _Assigned_chem_shift_list.Chem_shift_15N_err 0.02 _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 'From dispersion of values in the homonuclear and heteronuclear spectra' _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 NOESY' . . . 53456 1 2 '2D 1H-13C HSQC/HMQC' . . . 53456 1 3 '2D 1H-15N HSQC/HMQC' . . . 53456 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 $software_1 . . 53456 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 SER HA H 1 3.747 0.004 . 1 . . 1535 . . 1 SER HA . 53456 1 2 . 1 . 1 1 1 SER HB2 H 1 3.618 0.001 . 2 . . 1537 . . 1 SER HB2 . 53456 1 3 . 1 . 1 1 1 SER HB3 H 1 3.536 0.001 . 2 . . 1539 . . 1 SER HB3 . 53456 1 4 . 1 . 1 1 1 SER CB C 13 65.220 0.002 . 1 . . 1538 . . 1 SER CB . 53456 1 5 . 1 . 1 2 2 ALA H H 1 8.132 0.0 . 1 . . 1544 . . 2 ALA H . 53456 1 6 . 1 . 1 2 2 ALA HA H 1 4.262 0.001 . 1 . . 1540 . . 2 ALA HA . 53456 1 7 . 1 . 1 2 2 ALA HB1 H 1 1.381 0.001 . 1 . . 1542 . . 2 ALA HB1 . 53456 1 8 . 1 . 1 2 2 ALA HB2 H 1 1.381 0.001 . 1 . . 1542 . . 2 ALA HB2 . 53456 1 9 . 1 . 1 2 2 ALA HB3 H 1 1.381 0.001 . 1 . . 1542 . . 2 ALA HB3 . 53456 1 10 . 1 . 1 2 2 ALA CA C 13 54.768 . . 1 . . 1541 . . 2 ALA CA . 53456 1 11 . 1 . 1 2 2 ALA CB C 13 18.673 . . 1 . . 1543 . . 2 ALA CB . 53456 1 12 . 1 . 1 3 3 LEU HA H 1 3.989 0.002 . 1 . . 2003 . . 3 LEU HA . 53456 1 13 . 1 . 1 3 3 LEU HD11 H 1 0.885 0.003 . 2 . . 2005 . . 3 LEU HD11 . 53456 1 14 . 1 . 1 3 3 LEU HD12 H 1 0.885 0.003 . 2 . . 2005 . . 3 LEU HD12 . 53456 1 15 . 1 . 1 3 3 LEU HD13 H 1 0.885 0.003 . 2 . . 2005 . . 3 LEU HD13 . 53456 1 16 . 1 . 1 3 3 LEU HD21 H 1 0.853 0.002 . 2 . . 2006 . . 3 LEU HD21 . 53456 1 17 . 1 . 1 3 3 LEU HD22 H 1 0.853 0.002 . 2 . . 2006 . . 3 LEU HD22 . 53456 1 18 . 1 . 1 3 3 LEU HD23 H 1 0.853 0.002 . 2 . . 2006 . . 3 LEU HD23 . 53456 1 19 . 1 . 1 3 3 LEU CA C 13 58.150 . . 1 . . 2002 . . 3 LEU CA . 53456 1 20 . 1 . 1 3 3 LEU CD1 C 13 23.177 . . 2 . . 2004 . . 3 LEU CD1 . 53456 1 21 . 1 . 1 3 3 LEU CD2 C 13 25.437 . . 2 . . 2007 . . 3 LEU CD2 . 53456 1 22 . 1 . 1 4 4 GLN H H 1 7.647 0.001 . 1 . . 1910 . . 4 GLN H . 53456 1 23 . 1 . 1 4 4 GLN HA H 1 3.914 0.0 . 1 . . 1710 . . 4 GLN HA . 53456 1 24 . 1 . 1 4 4 GLN HB2 H 1 2.100 0.001 . 1 . . 1708 . . 4 GLN HB2 . 53456 1 25 . 1 . 1 4 4 GLN HG2 H 1 2.386 0.0 . 1 . . 1706 . . 4 GLN HG2 . 53456 1 26 . 1 . 1 4 4 GLN CA C 13 59.088 . . 1 . . 1711 . . 4 GLN CA . 53456 1 27 . 1 . 1 4 4 GLN CB C 13 28.307 . . 1 . . 1709 . . 4 GLN CB . 53456 1 28 . 1 . 1 4 4 GLN CG C 13 33.851 . . 1 . . 3174 . . 4 GLN CG . 53456 1 29 . 1 . 1 4 4 GLN N N 15 117.006 . . 1 . . 2789 . . 4 GLN N . 53456 1 30 . 1 . 1 5 5 ASP H H 1 8.131 0.001 . 1 . . 1705 . . 5 ASP H . 53456 1 31 . 1 . 1 5 5 ASP HA H 1 4.363 0.0 . 1 . . 1768 . . 5 ASP HA . 53456 1 32 . 1 . 1 5 5 ASP HB2 H 1 2.618 0.001 . 2 . . 1699 . . 5 ASP HB2 . 53456 1 33 . 1 . 1 5 5 ASP HB3 H 1 2.819 0.001 . 2 . . 1704 . . 5 ASP HB3 . 53456 1 34 . 1 . 1 5 5 ASP CA C 13 57.306 . . 1 . . 1703 . . 5 ASP CA . 53456 1 35 . 1 . 1 5 5 ASP CB C 13 39.995 0.002 . 1 . . 1700 . . 5 ASP CB . 53456 1 36 . 1 . 1 5 5 ASP N N 15 120.494 . . 1 . . 2790 . . 5 ASP N . 53456 1 37 . 1 . 1 6 6 LEU H H 1 8.449 0.001 . 1 . . 1769 . . 6 LEU H . 53456 1 38 . 1 . 1 6 6 LEU HA H 1 3.949 0.0 . 1 . . 1931 . . 6 LEU HA . 53456 1 39 . 1 . 1 6 6 LEU HB2 H 1 1.860 0.0 . 2 . . 1771 . . 6 LEU HB2 . 53456 1 40 . 1 . 1 6 6 LEU HB3 H 1 1.860 0.0 . 2 . . 1773 . . 6 LEU HB3 . 53456 1 41 . 1 . 1 6 6 LEU HG H 1 1.591 0.001 . 1 . . 1775 . . 6 LEU HG . 53456 1 42 . 1 . 1 6 6 LEU HD11 H 1 0.721 0.0 . 2 . . 1898 . . 6 LEU HD11 . 53456 1 43 . 1 . 1 6 6 LEU HD12 H 1 0.721 0.0 . 2 . . 1898 . . 6 LEU HD12 . 53456 1 44 . 1 . 1 6 6 LEU HD13 H 1 0.721 0.0 . 2 . . 1898 . . 6 LEU HD13 . 53456 1 45 . 1 . 1 6 6 LEU HD21 H 1 0.824 0.0 . 2 . . 1899 . . 6 LEU HD21 . 53456 1 46 . 1 . 1 6 6 LEU HD22 H 1 0.824 0.0 . 2 . . 1899 . . 6 LEU HD22 . 53456 1 47 . 1 . 1 6 6 LEU HD23 H 1 0.824 0.0 . 2 . . 1899 . . 6 LEU HD23 . 53456 1 48 . 1 . 1 6 6 LEU CA C 13 58.408 . . 1 . . 1932 . . 6 LEU CA . 53456 1 49 . 1 . 1 6 6 LEU CB C 13 41.443 . . 1 . . 1774 . . 6 LEU CB . 53456 1 50 . 1 . 1 6 6 LEU CG C 13 27.127 . . 1 . . 1776 . . 6 LEU CG . 53456 1 51 . 1 . 1 6 6 LEU CD1 C 13 26.308 . . 2 . . 1897 . . 6 LEU CD1 . 53456 1 52 . 1 . 1 6 6 LEU CD2 C 13 24.912 . . 2 . . 1778 . . 6 LEU CD2 . 53456 1 53 . 1 . 1 6 6 LEU N N 15 123.445 . . 1 . . 2808 . . 6 LEU N . 53456 1 54 . 1 . 1 7 7 LEU H H 1 8.437 0.0 . 1 . . 2895 . . 7 LEU H . 53456 1 55 . 1 . 1 7 7 LEU HA H 1 3.927 0.0 . 1 . . 1779 . . 7 LEU HA . 53456 1 56 . 1 . 1 7 7 LEU HB2 H 1 1.525 0.0 . 1 . . 1907 . . 7 LEU HB2 . 53456 1 57 . 1 . 1 7 7 LEU HG H 1 1.862 0.0 . 1 . . 1908 . . 7 LEU HG . 53456 1 58 . 1 . 1 7 7 LEU HD11 H 1 0.797 0.001 . 1 . . 1904 . . 7 LEU HD11 . 53456 1 59 . 1 . 1 7 7 LEU HD12 H 1 0.797 0.001 . 1 . . 1904 . . 7 LEU HD12 . 53456 1 60 . 1 . 1 7 7 LEU HD13 H 1 0.797 0.001 . 1 . . 1904 . . 7 LEU HD13 . 53456 1 61 . 1 . 1 7 7 LEU CA C 13 58.253 . . 1 . . 1780 . . 7 LEU CA . 53456 1 62 . 1 . 1 7 7 LEU CB C 13 41.086 . . 1 . . 1909 . . 7 LEU CB . 53456 1 63 . 1 . 1 7 7 LEU CG C 13 26.872 . . 1 . . 1901 . . 7 LEU CG . 53456 1 64 . 1 . 1 7 7 LEU CD1 C 13 23.776 . . 1 . . 1906 . . 7 LEU CD1 . 53456 1 65 . 1 . 1 7 7 LEU N N 15 118.707 . . 1 . . 2896 . . 7 LEU N . 53456 1 66 . 1 . 1 8 8 ARG H H 1 8.055 0.0 . 1 . . 1671 . . 8 ARG H . 53456 1 67 . 1 . 1 8 8 ARG HA H 1 3.980 0.0 . 1 . . 1667 . . 8 ARG HA . 53456 1 68 . 1 . 1 8 8 ARG HB2 H 1 1.934 0.002 . 1 . . 1669 . . 8 ARG HB2 . 53456 1 69 . 1 . 1 8 8 ARG HG2 H 1 1.576 0.0 . 2 . . 1662 . . 8 ARG HG2 . 53456 1 70 . 1 . 1 8 8 ARG HG3 H 1 1.736 0.0 . 2 . . 1664 . . 8 ARG HG3 . 53456 1 71 . 1 . 1 8 8 ARG HD2 H 1 3.216 0.0 . 1 . . 1665 . . 8 ARG HD2 . 53456 1 72 . 1 . 1 8 8 ARG CA C 13 59.371 . . 1 . . 1668 . . 8 ARG CA . 53456 1 73 . 1 . 1 8 8 ARG CB C 13 30.133 . . 1 . . 1670 . . 8 ARG CB . 53456 1 74 . 1 . 1 8 8 ARG CG C 13 27.789 . . 1 . . 1663 . . 8 ARG CG . 53456 1 75 . 1 . 1 8 8 ARG CD C 13 43.266 . . 1 . . 1666 . . 8 ARG CD . 53456 1 76 . 1 . 1 8 8 ARG N N 15 118.158 . . 1 . . 2791 . . 8 ARG N . 53456 1 77 . 1 . 1 9 9 THR H H 1 7.895 0.0 . 1 . . 1661 . . 9 THR H . 53456 1 78 . 1 . 1 9 9 THR HA H 1 3.982 0.001 . 1 . . 1657 . . 9 THR HA . 53456 1 79 . 1 . 1 9 9 THR HB H 1 4.234 0.0 . 1 . . 1655 . . 9 THR HB . 53456 1 80 . 1 . 1 9 9 THR HG21 H 1 1.219 0.0 . 1 . . 1659 . . 9 THR HG21 . 53456 1 81 . 1 . 1 9 9 THR HG22 H 1 1.219 0.0 . 1 . . 1659 . . 9 THR HG22 . 53456 1 82 . 1 . 1 9 9 THR HG23 H 1 1.219 0.0 . 1 . . 1659 . . 9 THR HG23 . 53456 1 83 . 1 . 1 9 9 THR CA C 13 66.447 . . 1 . . 1658 . . 9 THR CA . 53456 1 84 . 1 . 1 9 9 THR CB C 13 68.563 . . 1 . . 1656 . . 9 THR CB . 53456 1 85 . 1 . 1 9 9 THR CG2 C 13 22.835 . . 1 . . 1660 . . 9 THR CG2 . 53456 1 86 . 1 . 1 9 9 THR N N 15 116.427 . . 1 . . 2788 . . 9 THR N . 53456 1 87 . 1 . 1 10 10 LEU H H 1 8.272 0.001 . 1 . . 1681 . . 10 LEU H . 53456 1 88 . 1 . 1 10 10 LEU HA H 1 3.984 0.002 . 1 . . 1672 . . 10 LEU HA . 53456 1 89 . 1 . 1 10 10 LEU HB2 H 1 1.533 0.0 . 2 . . 1678 . . 10 LEU HB2 . 53456 1 90 . 1 . 1 10 10 LEU HB3 H 1 1.630 0.0 . 2 . . 1896 . . 10 LEU HB3 . 53456 1 91 . 1 . 1 10 10 LEU HG H 1 1.838 0.0 . 1 . . 1680 . . 10 LEU HG . 53456 1 92 . 1 . 1 10 10 LEU HD11 H 1 0.816 0.0 . 2 . . 1674 . . 10 LEU HD11 . 53456 1 93 . 1 . 1 10 10 LEU HD12 H 1 0.816 0.0 . 2 . . 1674 . . 10 LEU HD12 . 53456 1 94 . 1 . 1 10 10 LEU HD13 H 1 0.816 0.0 . 2 . . 1674 . . 10 LEU HD13 . 53456 1 95 . 1 . 1 10 10 LEU HD21 H 1 0.816 0.0 . 2 . . 1676 . . 10 LEU HD21 . 53456 1 96 . 1 . 1 10 10 LEU HD22 H 1 0.816 0.0 . 2 . . 1676 . . 10 LEU HD22 . 53456 1 97 . 1 . 1 10 10 LEU HD23 H 1 0.816 0.0 . 2 . . 1676 . . 10 LEU HD23 . 53456 1 98 . 1 . 1 10 10 LEU CA C 13 56.957 . . 1 . . 1673 . . 10 LEU CA . 53456 1 99 . 1 . 1 10 10 LEU CB C 13 41.438 0.001 . 1 . . 1679 . . 10 LEU CB . 53456 1 100 . 1 . 1 10 10 LEU CG C 13 26.728 . . 1 . . 1895 . . 10 LEU CG . 53456 1 101 . 1 . 1 10 10 LEU CD1 C 13 26.132 . . 2 . . 1675 . . 10 LEU CD1 . 53456 1 102 . 1 . 1 10 10 LEU CD2 C 13 23.603 . . 2 . . 1677 . . 10 LEU CD2 . 53456 1 103 . 1 . 1 10 10 LEU N N 15 121.669 . . 1 . . 2805 . . 10 LEU N . 53456 1 104 . 1 . 1 11 11 LYS H H 1 7.406 0.0 . 1 . . 1783 . . 11 LYS H . 53456 1 105 . 1 . 1 11 11 LYS HA H 1 4.270 0.001 . 1 . . 1682 . . 11 LYS HA . 53456 1 106 . 1 . 1 11 11 LYS HB2 H 1 1.813 0.0 . 2 . . 1790 . . 11 LYS HB2 . 53456 1 107 . 1 . 1 11 11 LYS HB3 H 1 1.947 0.001 . 2 . . 1791 . . 11 LYS HB3 . 53456 1 108 . 1 . 1 11 11 LYS HG2 H 1 1.576 0.0 . 2 . . 1794 . . 11 LYS HG2 . 53456 1 109 . 1 . 1 11 11 LYS HG3 H 1 1.471 0.0 . 2 . . 1795 . . 11 LYS HG3 . 53456 1 110 . 1 . 1 11 11 LYS HD2 H 1 1.644 0.0 . 1 . . 1967 . . 11 LYS HD2 . 53456 1 111 . 1 . 1 11 11 LYS HE2 H 1 2.924 0.0 . 1 . . 1784 . . 11 LYS HE2 . 53456 1 112 . 1 . 1 11 11 LYS CA C 13 56.585 . . 1 . . 1683 . . 11 LYS CA . 53456 1 113 . 1 . 1 11 11 LYS CB C 13 32.785 0.0 . 1 . . 1789 . . 11 LYS CB . 53456 1 114 . 1 . 1 11 11 LYS CG C 13 25.219 0.002 . 1 . . 1797 . . 11 LYS CG . 53456 1 115 . 1 . 1 11 11 LYS CD C 13 29.434 . . 1 . . 1968 . . 11 LYS CD . 53456 1 116 . 1 . 1 11 11 LYS CE C 13 41.829 . . 1 . . 1785 . . 11 LYS CE . 53456 1 117 . 1 . 1 11 11 LYS N N 15 116.946 . . 1 . . 2792 . . 11 LYS N . 53456 1 118 . 1 . 1 12 12 SER H H 1 7.479 . . 1 . . 1826 . . 12 SER H . 53456 1 119 . 1 . 1 12 12 SER HA H 1 4.668 . . 1 . . 1823 . . 12 SER HA . 53456 1 120 . 1 . 1 12 12 SER HB2 H 1 3.975 0.001 . 1 . . 1824 . . 12 SER HB2 . 53456 1 121 . 1 . 1 12 12 SER CB C 13 62.836 . . 1 . . 1825 . . 12 SER CB . 53456 1 122 . 1 . 1 13 13 FP9 HA H 1 4.533 0.001 . 1 . . 1584 . . 13 PRO HA . 53456 1 123 . 1 . 1 13 13 FP9 HB2 H 1 2.649 0.001 . 2 . . 1589 . . 13 PRO HB2 . 53456 1 124 . 1 . 1 13 13 FP9 HB3 H 1 2.072 0.0 . 2 . . 1590 . . 13 PRO HB3 . 53456 1 125 . 1 . 1 13 13 FP9 HG2 H 1 5.507 0.0 . 1 . . 1586 . . 13 PRO HG2 . 53456 1 126 . 1 . 1 13 13 FP9 HD2 H 1 4.198 0.003 . 2 . . 1587 . . 13 PRO HD2 . 53456 1 127 . 1 . 1 13 13 FP9 HD3 H 1 3.925 0.006 . 2 . . 1588 . . 13 PRO HD3 . 53456 1 128 . 1 . 1 13 13 FP9 CA C 13 61.781 . . 1 . . 1585 . . 13 PRO CA . 53456 1 129 . 1 . 1 14 14 SER HA H 1 4.339 0.001 . 1 . . 1684 . . 14 SER HA . 53456 1 130 . 1 . 1 14 14 SER HB2 H 1 3.813 0.001 . 2 . . 1686 . . 14 SER HB2 . 53456 1 131 . 1 . 1 14 14 SER HB3 H 1 3.874 0.001 . 2 . . 1688 . . 14 SER HB3 . 53456 1 132 . 1 . 1 14 14 SER CA C 13 58.943 . . 1 . . 1685 . . 14 SER CA . 53456 1 133 . 1 . 1 14 14 SER CB C 13 63.379 0.002 . 1 . . 1687 . . 14 SER CB . 53456 1 134 . 1 . 1 15 15 SER H H 1 7.835 . . 1 . . 1609 . . 15 SER H . 53456 1 135 . 1 . 1 15 15 SER HA H 1 4.868 0.0 . 1 . . 2422 . . 15 SER HA . 53456 1 136 . 1 . 1 15 15 SER HB2 H 1 4.213 0.001 . 2 . . 1605 . . 15 SER HB2 . 53456 1 137 . 1 . 1 15 15 SER HB3 H 1 4.052 0.0 . 2 . . 2423 . . 15 SER HB3 . 53456 1 138 . 1 . 1 15 15 SER CA C 13 56.920 . . 1 . . 1604 . . 15 SER CA . 53456 1 139 . 1 . 1 15 15 SER CB C 13 63.319 0.002 . 1 . . 1608 . . 15 SER CB . 53456 1 140 . 1 . 1 15 15 SER N N 15 119.525 . . 1 . . 2819 . . 15 SER N . 53456 1 141 . 1 . 1 16 16 PRO HA H 1 4.348 0.0 . 1 . . 2430 . . 16 PRO HA . 53456 1 142 . 1 . 1 16 16 PRO HB2 H 1 2.426 0.001 . 2 . . 2438 . . 16 PRO HB2 . 53456 1 143 . 1 . 1 16 16 PRO HB3 H 1 2.183 0.001 . 2 . . 2439 . . 16 PRO HB3 . 53456 1 144 . 1 . 1 16 16 PRO HG2 H 1 2.021 0.0 . 2 . . 2435 . . 16 PRO HG2 . 53456 1 145 . 1 . 1 16 16 PRO HG3 H 1 1.924 0.001 . 2 . . 2436 . . 16 PRO HG3 . 53456 1 146 . 1 . 1 16 16 PRO HD2 H 1 3.889 0.001 . 1 . . 2431 . . 16 PRO HD2 . 53456 1 147 . 1 . 1 16 16 PRO CA C 13 65.586 . . 1 . . 1690 . . 16 PRO CA . 53456 1 148 . 1 . 1 16 16 PRO CB C 13 31.840 . . 1 . . 1694 . . 16 PRO CB . 53456 1 149 . 1 . 1 16 16 PRO CD C 13 50.595 . . 1 . . 1692 . . 16 PRO CD . 53456 1 150 . 1 . 1 17 17 GLN H H 1 7.949 0.0 . 1 . . 2897 . . 17 GLN H . 53456 1 151 . 1 . 1 17 17 GLN HA H 1 4.081 0.0 . 1 . . 1854 . . 17 GLN HA . 53456 1 152 . 1 . 1 17 17 GLN HB2 H 1 2.085 0.0 . 2 . . 1852 . . 17 GLN HB2 . 53456 1 153 . 1 . 1 17 17 GLN HB3 H 1 1.994 0.0 . 2 . . 1857 . . 17 GLN HB3 . 53456 1 154 . 1 . 1 17 17 GLN HG2 H 1 2.476 0.001 . 2 . . 1855 . . 17 GLN HG2 . 53456 1 155 . 1 . 1 17 17 GLN HG3 H 1 2.383 0.0 . 2 . . 1856 . . 17 GLN HG3 . 53456 1 156 . 1 . 1 17 17 GLN CA C 13 59.265 . . 1 . . 1859 . . 17 GLN CA . 53456 1 157 . 1 . 1 17 17 GLN CB C 13 27.905 0.0 . 1 . . 1853 . . 17 GLN CB . 53456 1 158 . 1 . 1 17 17 GLN CG C 13 34.193 . . 1 . . 1858 . . 17 GLN CG . 53456 1 159 . 1 . 1 18 18 GLN H H 1 7.986 0.0 . 1 . . 1860 . . 18 GLN H . 53456 1 160 . 1 . 1 18 18 GLN HA H 1 4.007 0.001 . 1 . . 1861 . . 18 GLN HA . 53456 1 161 . 1 . 1 18 18 GLN HB2 H 1 2.096 0.001 . 1 . . 1863 . . 18 GLN HB2 . 53456 1 162 . 1 . 1 18 18 GLN HG2 H 1 2.439 0.0 . 1 . . 1864 . . 18 GLN HG2 . 53456 1 163 . 1 . 1 18 18 GLN CA C 13 59.204 . . 1 . . 1866 . . 18 GLN CA . 53456 1 164 . 1 . 1 18 18 GLN CB C 13 27.968 . . 1 . . 1867 . . 18 GLN CB . 53456 1 165 . 1 . 1 18 18 GLN N N 15 123.273 . . 1 . . 2829 . . 18 GLN N . 53456 1 166 . 1 . 1 19 19 GLN H H 1 7.947 0.0 . 1 . . 1868 . . 19 GLN H . 53456 1 167 . 1 . 1 19 19 GLN HA H 1 4.100 0.002 . 1 . . 1869 . . 19 GLN HA . 53456 1 168 . 1 . 1 19 19 GLN CA C 13 59.063 . . 1 . . 1870 . . 19 GLN CA . 53456 1 169 . 1 . 1 20 20 GLN H H 1 7.945 0.0 . 1 . . 2898 . . 20 GLN H . 53456 1 170 . 1 . 1 20 20 GLN HA H 1 3.928 0.0 . 1 . . 2899 . . 20 GLN HA . 53456 1 171 . 1 . 1 20 20 GLN CA C 13 58.458 . . 1 . . 3175 . . 20 GLN CA . 53456 1 172 . 1 . 1 22 22 VAL H H 1 8.039 0.001 . 1 . . 1881 . . 22 VAL H . 53456 1 173 . 1 . 1 22 22 VAL HA H 1 3.342 0.0 . 1 . . 1879 . . 22 VAL HA . 53456 1 174 . 1 . 1 22 22 VAL HB H 1 2.166 0.0 . 1 . . 1875 . . 22 VAL HB . 53456 1 175 . 1 . 1 22 22 VAL HG11 H 1 0.951 0.0 . 2 . . 1871 . . 22 VAL HG11 . 53456 1 176 . 1 . 1 22 22 VAL HG12 H 1 0.951 0.0 . 2 . . 1871 . . 22 VAL HG12 . 53456 1 177 . 1 . 1 22 22 VAL HG13 H 1 0.951 0.0 . 2 . . 1871 . . 22 VAL HG13 . 53456 1 178 . 1 . 1 22 22 VAL HG21 H 1 0.650 0.001 . 2 . . 1872 . . 22 VAL HG21 . 53456 1 179 . 1 . 1 22 22 VAL HG22 H 1 0.650 0.001 . 2 . . 1872 . . 22 VAL HG22 . 53456 1 180 . 1 . 1 22 22 VAL HG23 H 1 0.650 0.001 . 2 . . 1872 . . 22 VAL HG23 . 53456 1 181 . 1 . 1 22 22 VAL CA C 13 67.280 . . 1 . . 1880 . . 22 VAL CA . 53456 1 182 . 1 . 1 22 22 VAL CB C 13 31.440 . . 1 . . 1876 . . 22 VAL CB . 53456 1 183 . 1 . 1 22 22 VAL CG1 C 13 23.474 . . 2 . . 1874 . . 22 VAL CG1 . 53456 1 184 . 1 . 1 22 22 VAL CG2 C 13 21.426 . . 2 . . 1873 . . 22 VAL CG2 . 53456 1 185 . 1 . 1 22 22 VAL N N 15 119.453 . . 1 . . 2804 . . 22 VAL N . 53456 1 186 . 1 . 1 23 23 LEU H H 1 7.950 0.0 . 1 . . 1882 . . 23 LEU H . 53456 1 187 . 1 . 1 23 23 LEU HA H 1 3.779 0.001 . 1 . . 1883 . . 23 LEU HA . 53456 1 188 . 1 . 1 23 23 LEU HB2 H 1 1.804 0.0 . 2 . . 1888 . . 23 LEU HB2 . 53456 1 189 . 1 . 1 23 23 LEU HB3 H 1 1.734 0.0 . 2 . . 1889 . . 23 LEU HB3 . 53456 1 190 . 1 . 1 23 23 LEU HG H 1 1.513 0.0 . 1 . . 1885 . . 23 LEU HG . 53456 1 191 . 1 . 1 23 23 LEU HD11 H 1 0.780 0.0 . 2 . . 1891 . . 23 LEU HD11 . 53456 1 192 . 1 . 1 23 23 LEU HD12 H 1 0.780 0.0 . 2 . . 1891 . . 23 LEU HD12 . 53456 1 193 . 1 . 1 23 23 LEU HD13 H 1 0.780 0.0 . 2 . . 1891 . . 23 LEU HD13 . 53456 1 194 . 1 . 1 23 23 LEU HD21 H 1 0.829 0.0 . 2 . . 1893 . . 23 LEU HD21 . 53456 1 195 . 1 . 1 23 23 LEU HD22 H 1 0.829 0.0 . 2 . . 1893 . . 23 LEU HD22 . 53456 1 196 . 1 . 1 23 23 LEU HD23 H 1 0.829 0.0 . 2 . . 1893 . . 23 LEU HD23 . 53456 1 197 . 1 . 1 23 23 LEU CA C 13 58.332 . . 1 . . 1884 . . 23 LEU CA . 53456 1 198 . 1 . 1 23 23 LEU CB C 13 41.069 . . 1 . . 1886 . . 23 LEU CB . 53456 1 199 . 1 . 1 23 23 LEU CG C 13 27.010 . . 1 . . 1890 . . 23 LEU CG . 53456 1 200 . 1 . 1 23 23 LEU CD1 C 13 24.498 . . 2 . . 1892 . . 23 LEU CD1 . 53456 1 201 . 1 . 1 23 23 LEU CD2 C 13 25.256 . . 2 . . 1894 . . 23 LEU CD2 . 53456 1 202 . 1 . 1 23 23 LEU N N 15 119.369 . . 1 . . 2803 . . 23 LEU N . 53456 1 203 . 1 . 1 24 24 ASN H H 1 8.286 0.001 . 1 . . 1620 . . 24 ASN H . 53456 1 204 . 1 . 1 24 24 ASN HA H 1 4.389 0.002 . 1 . . 1615 . . 24 ASN HA . 53456 1 205 . 1 . 1 24 24 ASN HB2 H 1 2.825 0.001 . 2 . . 1616 . . 24 ASN HB2 . 53456 1 206 . 1 . 1 24 24 ASN HB3 H 1 2.913 0.0 . 2 . . 1617 . . 24 ASN HB3 . 53456 1 207 . 1 . 1 24 24 ASN CA C 13 55.966 . . 1 . . 1619 . . 24 ASN CA . 53456 1 208 . 1 . 1 24 24 ASN CB C 13 37.919 0.002 . 1 . . 1618 . . 24 ASN CB . 53456 1 209 . 1 . 1 24 24 ASN N N 15 117.439 . . 1 . . 2802 . . 24 ASN N . 53456 1 210 . 1 . 1 25 25 ILE H H 1 8.029 0.0 . 1 . . 1621 . . 25 ILE H . 53456 1 211 . 1 . 1 25 25 ILE HA H 1 3.713 0.002 . 1 . . 1622 . . 25 ILE HA . 53456 1 212 . 1 . 1 25 25 ILE HB H 1 1.864 0.004 . 1 . . 1631 . . 25 ILE HB . 53456 1 213 . 1 . 1 25 25 ILE HG12 H 1 1.865 0.003 . 2 . . 1626 . . 25 ILE HG12 . 53456 1 214 . 1 . 1 25 25 ILE HG13 H 1 1.030 0.003 . 2 . . 1627 . . 25 ILE HG13 . 53456 1 215 . 1 . 1 25 25 ILE HG21 H 1 0.823 0.003 . 1 . . 1629 . . 25 ILE HG21 . 53456 1 216 . 1 . 1 25 25 ILE HG22 H 1 0.823 0.003 . 1 . . 1629 . . 25 ILE HG22 . 53456 1 217 . 1 . 1 25 25 ILE HG23 H 1 0.823 0.003 . 1 . . 1629 . . 25 ILE HG23 . 53456 1 218 . 1 . 1 25 25 ILE HD11 H 1 0.731 0.002 . 1 . . 1624 . . 25 ILE HD11 . 53456 1 219 . 1 . 1 25 25 ILE HD12 H 1 0.731 0.002 . 1 . . 1624 . . 25 ILE HD12 . 53456 1 220 . 1 . 1 25 25 ILE HD13 H 1 0.731 0.002 . 1 . . 1624 . . 25 ILE HD13 . 53456 1 221 . 1 . 1 25 25 ILE CA C 13 65.362 . . 1 . . 1623 . . 25 ILE CA . 53456 1 222 . 1 . 1 25 25 ILE CB C 13 38.238 . . 1 . . 1632 . . 25 ILE CB . 53456 1 223 . 1 . 1 25 25 ILE CG1 C 13 29.013 0.001 . 1 . . 1628 . . 25 ILE CG1 . 53456 1 224 . 1 . 1 25 25 ILE CG2 C 13 17.977 . . 1 . . 1630 . . 25 ILE CG2 . 53456 1 225 . 1 . 1 25 25 ILE CD1 C 13 13.919 . . 1 . . 1625 . . 25 ILE CD1 . 53456 1 226 . 1 . 1 25 25 ILE N N 15 122.223 . . 1 . . 2801 . . 25 ILE N . 53456 1 227 . 1 . 1 26 26 LEU H H 1 8.110 0.001 . 1 . . 1633 . . 26 LEU H . 53456 1 228 . 1 . 1 26 26 LEU HA H 1 3.875 0.001 . 1 . . 2427 . . 26 LEU HA . 53456 1 229 . 1 . 1 26 26 LEU HB2 H 1 1.451 0.002 . 2 . . 1638 . . 26 LEU HB2 . 53456 1 230 . 1 . 1 26 26 LEU HB3 H 1 1.817 0.0 . 2 . . 1640 . . 26 LEU HB3 . 53456 1 231 . 1 . 1 26 26 LEU HG H 1 1.210 0.001 . 1 . . 1944 . . 26 LEU HG . 53456 1 232 . 1 . 1 26 26 LEU HD11 H 1 0.542 0.002 . 2 . . 1634 . . 26 LEU HD11 . 53456 1 233 . 1 . 1 26 26 LEU HD12 H 1 0.542 0.002 . 2 . . 1634 . . 26 LEU HD12 . 53456 1 234 . 1 . 1 26 26 LEU HD13 H 1 0.542 0.002 . 2 . . 1634 . . 26 LEU HD13 . 53456 1 235 . 1 . 1 26 26 LEU HD21 H 1 0.482 0.001 . 2 . . 1635 . . 26 LEU HD21 . 53456 1 236 . 1 . 1 26 26 LEU HD22 H 1 0.482 0.001 . 2 . . 1635 . . 26 LEU HD22 . 53456 1 237 . 1 . 1 26 26 LEU HD23 H 1 0.482 0.001 . 2 . . 1635 . . 26 LEU HD23 . 53456 1 238 . 1 . 1 26 26 LEU CA C 13 57.702 . . 1 . . 1641 . . 26 LEU CA . 53456 1 239 . 1 . 1 26 26 LEU CB C 13 41.039 0.001 . 1 . . 1639 . . 26 LEU CB . 53456 1 240 . 1 . 1 26 26 LEU CD1 C 13 22.160 . . 2 . . 1636 . . 26 LEU CD1 . 53456 1 241 . 1 . 1 26 26 LEU CD2 C 13 25.696 . . 2 . . 1637 . . 26 LEU CD2 . 53456 1 242 . 1 . 1 26 26 LEU N N 15 119.222 . . 1 . . 2799 . . 26 LEU N . 53456 1 243 . 1 . 1 27 27 LYS H H 1 8.333 0.0 . 1 . . 1654 . . 27 LYS H . 53456 1 244 . 1 . 1 27 27 LYS HA H 1 3.907 0.0 . 1 . . 1644 . . 27 LYS HA . 53456 1 245 . 1 . 1 27 27 LYS HB2 H 1 1.865 0.0 . 1 . . 1648 . . 27 LYS HB2 . 53456 1 246 . 1 . 1 27 27 LYS HG2 H 1 1.461 0.0 . 1 . . 1652 . . 27 LYS HG2 . 53456 1 247 . 1 . 1 27 27 LYS HD2 H 1 1.634 0.0 . 1 . . 1646 . . 27 LYS HD2 . 53456 1 248 . 1 . 1 27 27 LYS HE2 H 1 2.928 0.001 . 1 . . 1650 . . 27 LYS HE2 . 53456 1 249 . 1 . 1 27 27 LYS CA C 13 58.873 . . 1 . . 1645 . . 27 LYS CA . 53456 1 250 . 1 . 1 27 27 LYS CB C 13 32.677 . . 1 . . 1649 . . 27 LYS CB . 53456 1 251 . 1 . 1 27 27 LYS CG C 13 25.096 . . 1 . . 1653 . . 27 LYS CG . 53456 1 252 . 1 . 1 27 27 LYS CD C 13 29.435 . . 1 . . 1647 . . 27 LYS CD . 53456 1 253 . 1 . 1 27 27 LYS CE C 13 41.818 . . 1 . . 1651 . . 27 LYS CE . 53456 1 254 . 1 . 1 28 28 SER H H 1 7.470 0.0 . 1 . . 1614 . . 28 SER H . 53456 1 255 . 1 . 1 28 28 SER HA H 1 4.415 0.002 . 1 . . 1612 . . 28 SER HA . 53456 1 256 . 1 . 1 28 28 SER HB2 H 1 3.948 0.001 . 1 . . 1610 . . 28 SER HB2 . 53456 1 257 . 1 . 1 28 28 SER CA C 13 59.540 . . 1 . . 1613 . . 28 SER CA . 53456 1 258 . 1 . 1 28 28 SER CB C 13 64.176 . . 1 . . 1611 . . 28 SER CB . 53456 1 259 . 1 . 1 29 29 ASN H H 1 7.488 0.002 . 1 . . 1597 . . 29 ASN H . 53456 1 260 . 1 . 1 29 29 ASN HA H 1 5.251 0.0 . 1 . . 1591 . . 29 ASN HA . 53456 1 261 . 1 . 1 29 29 ASN HB2 H 1 2.708 0.0 . 2 . . 1594 . . 29 ASN HB2 . 53456 1 262 . 1 . 1 29 29 ASN HB3 H 1 2.604 0.002 . 2 . . 1596 . . 29 ASN HB3 . 53456 1 263 . 1 . 1 29 29 ASN CA C 13 51.515 . . 1 . . 1593 . . 29 ASN CA . 53456 1 264 . 1 . 1 29 29 ASN CB C 13 40.384 0.001 . 1 . . 1595 . . 29 ASN CB . 53456 1 265 . 1 . 1 29 29 ASN N N 15 116.659 . . 1 . . 2815 . . 29 ASN N . 53456 1 266 . 1 . 1 30 30 PRO HA H 1 4.421 0.001 . 1 . . 1835 . . 30 PRO HA . 53456 1 267 . 1 . 1 30 30 PRO HB2 H 1 2.410 0.0 . 2 . . 1830 . . 30 PRO HB2 . 53456 1 268 . 1 . 1 30 30 PRO HB3 H 1 1.985 0.0 . 2 . . 1832 . . 30 PRO HB3 . 53456 1 269 . 1 . 1 30 30 PRO HG2 H 1 2.061 0.001 . 1 . . 1833 . . 30 PRO HG2 . 53456 1 270 . 1 . 1 30 30 PRO HD2 H 1 3.790 0.0 . 2 . . 1828 . . 30 PRO HD2 . 53456 1 271 . 1 . 1 30 30 PRO HD3 H 1 3.502 0.0 . 2 . . 1829 . . 30 PRO HD3 . 53456 1 272 . 1 . 1 30 30 PRO CA C 13 65.343 . . 1 . . 3177 . . 30 PRO CA . 53456 1 273 . 1 . 1 30 30 PRO CB C 13 32.049 0.0 . 1 . . 1831 . . 30 PRO CB . 53456 1 274 . 1 . 1 30 30 PRO CG C 13 27.424 . . 1 . . 1834 . . 30 PRO CG . 53456 1 275 . 1 . 1 30 30 PRO CD C 13 50.437 0.001 . 1 . . 1827 . . 30 PRO CD . 53456 1 276 . 1 . 1 31 31 GLN H H 1 8.822 . . 1 . . 2900 . . 31 GLN H . 53456 1 277 . 1 . 1 31 31 GLN HA H 1 4.232 0.002 . 1 . . 1836 . . 31 GLN HA . 53456 1 278 . 1 . 1 31 31 GLN HB2 H 1 2.122 0.0 . 1 . . 1842 . . 31 GLN HB2 . 53456 1 279 . 1 . 1 31 31 GLN HG2 H 1 2.373 0.0 . 2 . . 1839 . . 31 GLN HG2 . 53456 1 280 . 1 . 1 31 31 GLN HG3 H 1 2.513 0.0 . 2 . . 1840 . . 31 GLN HG3 . 53456 1 281 . 1 . 1 31 31 GLN CA C 13 58.567 . . 1 . . 1837 . . 31 GLN CA . 53456 1 282 . 1 . 1 31 31 GLN CB C 13 27.464 . . 1 . . 1841 . . 31 GLN CB . 53456 1 283 . 1 . 1 31 31 GLN CG C 13 33.884 0.003 . 1 . . 1838 . . 31 GLN CG . 53456 1 284 . 1 . 1 31 31 GLN N N 15 118.542 . . 1 . . 2901 . . 31 GLN N . 53456 1 285 . 1 . 1 32 32 LEU H H 1 7.778 0.0 . 1 . . 1920 . . 32 LEU H . 53456 1 286 . 1 . 1 32 32 LEU HA H 1 4.203 0.002 . 1 . . 1918 . . 32 LEU HA . 53456 1 287 . 1 . 1 32 32 LEU HB2 H 1 1.643 0.0 . 2 . . 1915 . . 32 LEU HB2 . 53456 1 288 . 1 . 1 32 32 LEU HB3 H 1 1.700 0.0 . 2 . . 1916 . . 32 LEU HB3 . 53456 1 289 . 1 . 1 32 32 LEU HG H 1 1.532 0.003 . 1 . . 1921 . . 32 LEU HG . 53456 1 290 . 1 . 1 32 32 LEU HD11 H 1 0.808 0.0 . 2 . . 1913 . . 32 LEU HD11 . 53456 1 291 . 1 . 1 32 32 LEU HD12 H 1 0.808 0.0 . 2 . . 1913 . . 32 LEU HD12 . 53456 1 292 . 1 . 1 32 32 LEU HD13 H 1 0.808 0.0 . 2 . . 1913 . . 32 LEU HD13 . 53456 1 293 . 1 . 1 32 32 LEU HD21 H 1 0.771 0.0 . 2 . . 1924 . . 32 LEU HD21 . 53456 1 294 . 1 . 1 32 32 LEU HD22 H 1 0.771 0.0 . 2 . . 1924 . . 32 LEU HD22 . 53456 1 295 . 1 . 1 32 32 LEU HD23 H 1 0.771 0.0 . 2 . . 1924 . . 32 LEU HD23 . 53456 1 296 . 1 . 1 32 32 LEU CA C 13 56.781 . . 1 . . 1919 . . 32 LEU CA . 53456 1 297 . 1 . 1 32 32 LEU CB C 13 41.819 0.001 . 1 . . 1917 . . 32 LEU CB . 53456 1 298 . 1 . 1 32 32 LEU CG C 13 27.179 . . 1 . . 1923 . . 32 LEU CG . 53456 1 299 . 1 . 1 32 32 LEU CD1 C 13 22.434 . . 2 . . 1914 . . 32 LEU CD1 . 53456 1 300 . 1 . 1 32 32 LEU CD2 C 13 24.134 . . 2 . . 1925 . . 32 LEU CD2 . 53456 1 301 . 1 . 1 32 32 LEU N N 15 121.750 . . 1 . . 2798 . . 32 LEU N . 53456 1 302 . 1 . 1 34 34 ALA H H 1 7.934 0.0 . 1 . . 1753 . . 34 ALA H . 53456 1 303 . 1 . 1 34 34 ALA HA H 1 4.013 0.001 . 1 . . 1749 . . 34 ALA HA . 53456 1 304 . 1 . 1 34 34 ALA HB1 H 1 1.451 0.003 . 1 . . 1751 . . 34 ALA HB1 . 53456 1 305 . 1 . 1 34 34 ALA HB2 H 1 1.451 0.003 . 1 . . 1751 . . 34 ALA HB2 . 53456 1 306 . 1 . 1 34 34 ALA HB3 H 1 1.451 0.003 . 1 . . 1751 . . 34 ALA HB3 . 53456 1 307 . 1 . 1 34 34 ALA CA C 13 54.986 . . 1 . . 1750 . . 34 ALA CA . 53456 1 308 . 1 . 1 34 34 ALA CB C 13 18.228 . . 1 . . 1752 . . 34 ALA CB . 53456 1 309 . 1 . 1 34 34 ALA N N 15 119.283 . . 1 . . 2797 . . 34 ALA N . 53456 1 310 . 1 . 1 35 35 ALA H H 1 7.541 0.0 . 1 . . 1757 . . 35 ALA H . 53456 1 311 . 1 . 1 35 35 ALA HA H 1 4.110 0.003 . 1 . . 1755 . . 35 ALA HA . 53456 1 312 . 1 . 1 35 35 ALA HB1 H 1 1.453 0.001 . 1 . . 1758 . . 35 ALA HB1 . 53456 1 313 . 1 . 1 35 35 ALA HB2 H 1 1.453 0.001 . 1 . . 1758 . . 35 ALA HB2 . 53456 1 314 . 1 . 1 35 35 ALA HB3 H 1 1.453 0.001 . 1 . . 1758 . . 35 ALA HB3 . 53456 1 315 . 1 . 1 35 35 ALA CA C 13 54.542 . . 1 . . 1756 . . 35 ALA CA . 53456 1 316 . 1 . 1 35 35 ALA CB C 13 18.128 . . 1 . . 1759 . . 35 ALA CB . 53456 1 317 . 1 . 1 35 35 ALA N N 15 119.572 . . 1 . . 2796 . . 35 ALA N . 53456 1 318 . 1 . 1 36 36 PHE H H 1 8.228 0.0 . 1 . . 1718 . . 36 PHE H . 53456 1 319 . 1 . 1 36 36 PHE HA H 1 4.234 0.001 . 1 . . 1714 . . 36 PHE HA . 53456 1 320 . 1 . 1 36 36 PHE HB2 H 1 3.113 0.001 . 2 . . 1716 . . 36 PHE HB2 . 53456 1 321 . 1 . 1 36 36 PHE HB3 H 1 3.039 0.001 . 2 . . 1719 . . 36 PHE HB3 . 53456 1 322 . 1 . 1 36 36 PHE HD1 H 1 7.043 0.002 . 1 . . 2424 . . 36 PHE HD1 . 53456 1 323 . 1 . 1 36 36 PHE HD2 H 1 7.043 0.002 . 1 . . 2424 . . 36 PHE HD2 . 53456 1 324 . 1 . 1 36 36 PHE CA C 13 60.257 . . 1 . . 1715 . . 36 PHE CA . 53456 1 325 . 1 . 1 36 36 PHE CB C 13 39.786 . . 1 . . 3178 . . 36 PHE CB . 53456 1 326 . 1 . 1 36 36 PHE N N 15 118.358 . . 1 . . 2818 . . 36 PHE N . 53456 1 327 . 1 . 1 37 37 ILE H H 1 8.167 0.001 . 1 . . 1730 . . 37 ILE H . 53456 1 328 . 1 . 1 37 37 ILE HA H 1 3.747 0.003 . 1 . . 1728 . . 37 ILE HA . 53456 1 329 . 1 . 1 37 37 ILE HB H 1 2.020 0.001 . 1 . . 1726 . . 37 ILE HB . 53456 1 330 . 1 . 1 37 37 ILE HG12 H 1 1.680 0.001 . 1 . . 1724 . . 37 ILE HG12 . 53456 1 331 . 1 . 1 37 37 ILE HG21 H 1 0.899 0.001 . 1 . . 1722 . . 37 ILE HG21 . 53456 1 332 . 1 . 1 37 37 ILE HG22 H 1 0.899 0.001 . 1 . . 1722 . . 37 ILE HG22 . 53456 1 333 . 1 . 1 37 37 ILE HG23 H 1 0.899 0.001 . 1 . . 1722 . . 37 ILE HG23 . 53456 1 334 . 1 . 1 37 37 ILE HD11 H 1 0.814 0.0 . 1 . . 2429 . . 37 ILE HD11 . 53456 1 335 . 1 . 1 37 37 ILE HD12 H 1 0.814 0.0 . 1 . . 2429 . . 37 ILE HD12 . 53456 1 336 . 1 . 1 37 37 ILE HD13 H 1 0.814 0.0 . 1 . . 2429 . . 37 ILE HD13 . 53456 1 337 . 1 . 1 37 37 ILE CA C 13 63.635 . . 1 . . 1729 . . 37 ILE CA . 53456 1 338 . 1 . 1 37 37 ILE CB C 13 37.985 . . 1 . . 1727 . . 37 ILE CB . 53456 1 339 . 1 . 1 37 37 ILE CG1 C 13 28.256 . . 1 . . 1725 . . 37 ILE CG1 . 53456 1 340 . 1 . 1 37 37 ILE CG2 C 13 17.822 . . 1 . . 1723 . . 37 ILE CG2 . 53456 1 341 . 1 . 1 37 37 ILE CD1 C 13 13.495 . . 1 . . 1721 . . 37 ILE CD1 . 53456 1 342 . 1 . 1 38 38 LYS H H 1 7.839 0.001 . 1 . . 1767 . . 38 LYS H . 53456 1 343 . 1 . 1 38 38 LYS HA H 1 4.096 0.0 . 1 . . 1741 . . 38 LYS HA . 53456 1 344 . 1 . 1 38 38 LYS HB2 H 1 1.856 0.0 . 1 . . 1731 . . 38 LYS HB2 . 53456 1 345 . 1 . 1 38 38 LYS HG2 H 1 1.439 0.0 . 1 . . 1743 . . 38 LYS HG2 . 53456 1 346 . 1 . 1 38 38 LYS HD2 H 1 1.656 0.0 . 1 . . 1735 . . 38 LYS HD2 . 53456 1 347 . 1 . 1 38 38 LYS HE2 H 1 2.919 0.0 . 1 . . 1733 . . 38 LYS HE2 . 53456 1 348 . 1 . 1 38 38 LYS CA C 13 58.066 . . 1 . . 1742 . . 38 LYS CA . 53456 1 349 . 1 . 1 38 38 LYS CB C 13 32.708 . . 1 . . 1732 . . 38 LYS CB . 53456 1 350 . 1 . 1 38 38 LYS CG C 13 25.096 . . 1 . . 1744 . . 38 LYS CG . 53456 1 351 . 1 . 1 38 38 LYS CD C 13 29.190 . . 1 . . 1736 . . 38 LYS CD . 53456 1 352 . 1 . 1 38 38 LYS CE C 13 41.840 . . 1 . . 1734 . . 38 LYS CE . 53456 1 353 . 1 . 1 38 38 LYS N N 15 121.495 . . 1 . . 2807 . . 38 LYS N . 53456 1 354 . 1 . 1 39 39 GLN H H 1 7.940 0.0 . 1 . . 1851 . . 39 GLN H . 53456 1 355 . 1 . 1 39 39 GLN HA H 1 4.164 0.001 . 1 . . 1843 . . 39 GLN HA . 53456 1 356 . 1 . 1 39 39 GLN HB2 H 1 2.041 0.001 . 1 . . 1847 . . 39 GLN HB2 . 53456 1 357 . 1 . 1 39 39 GLN HG2 H 1 2.329 0.001 . 2 . . 1845 . . 39 GLN HG2 . 53456 1 358 . 1 . 1 39 39 GLN HG3 H 1 2.391 0.0 . 2 . . 1846 . . 39 GLN HG3 . 53456 1 359 . 1 . 1 39 39 GLN CA C 13 56.545 . . 1 . . 1844 . . 39 GLN CA . 53456 1 360 . 1 . 1 39 39 GLN CB C 13 29.006 . . 1 . . 1848 . . 39 GLN CB . 53456 1 361 . 1 . 1 39 39 GLN CG C 13 33.904 . . 1 . . 1850 . . 39 GLN CG . 53456 1 362 . 1 . 1 39 39 GLN N N 15 118.015 . . 1 . . 2793 . . 39 GLN N . 53456 1 363 . 1 . 1 40 40 ARG HA H 1 4.238 0.0 . 1 . . 1977 . . 40 ARG HA . 53456 1 364 . 1 . 1 40 40 ARG HB2 H 1 1.730 0.001 . 2 . . 1978 . . 40 ARG HB2 . 53456 1 365 . 1 . 1 40 40 ARG HB3 H 1 1.586 0.001 . 2 . . 1979 . . 40 ARG HB3 . 53456 1 366 . 1 . 1 40 40 ARG HD2 H 1 2.931 0.0 . 1 . . 1975 . . 40 ARG HD2 . 53456 1 367 . 1 . 1 40 40 ARG CA C 13 56.338 . . 1 . . 1976 . . 40 ARG CA . 53456 1 368 . 1 . 1 40 40 ARG CB C 13 30.571 0.002 . 1 . . 1980 . . 40 ARG CB . 53456 1 369 . 1 . 1 40 40 ARG CD C 13 42.828 . . 1 . . 1974 . . 40 ARG CD . 53456 1 370 . 1 . 1 41 41 THR HA H 1 4.249 0.004 . 1 . . 1745 . . 41 THR HA . 53456 1 371 . 1 . 1 41 41 THR HB H 1 4.228 0.003 . 1 . . 1747 . . 41 THR HB . 53456 1 372 . 1 . 1 41 41 THR HG21 H 1 1.165 0.0 . 1 . . 1764 . . 41 THR HG21 . 53456 1 373 . 1 . 1 41 41 THR HG22 H 1 1.165 0.0 . 1 . . 1764 . . 41 THR HG22 . 53456 1 374 . 1 . 1 41 41 THR HG23 H 1 1.165 0.0 . 1 . . 1764 . . 41 THR HG23 . 53456 1 375 . 1 . 1 41 41 THR CA C 13 62.551 . . 1 . . 1746 . . 41 THR CA . 53456 1 376 . 1 . 1 41 41 THR CB C 13 69.680 . . 1 . . 1748 . . 41 THR CB . 53456 1 377 . 1 . 1 41 41 THR CG2 C 13 21.770 . . 1 . . 1765 . . 41 THR CG2 . 53456 1 378 . 1 . 1 42 42 ALA HA H 1 4.228 0.001 . 1 . . 1760 . . 42 ALA HA . 53456 1 379 . 1 . 1 42 42 ALA HB1 H 1 1.344 0.001 . 1 . . 1761 . . 42 ALA HB1 . 53456 1 380 . 1 . 1 42 42 ALA HB2 H 1 1.344 0.001 . 1 . . 1761 . . 42 ALA HB2 . 53456 1 381 . 1 . 1 42 42 ALA HB3 H 1 1.344 0.001 . 1 . . 1761 . . 42 ALA HB3 . 53456 1 382 . 1 . 1 42 42 ALA CA C 13 53.112 . . 1 . . 1763 . . 42 ALA CA . 53456 1 383 . 1 . 1 42 42 ALA CB C 13 19.072 . . 1 . . 3179 . . 42 ALA CB . 53456 1 384 . 1 . 1 43 43 LYS HA H 1 4.161 0.002 . 1 . . 1951 . . 43 LYS HA . 53456 1 385 . 1 . 1 43 43 LYS HB2 H 1 1.638 0.0 . 1 . . 1807 . . 43 LYS HB2 . 53456 1 386 . 1 . 1 43 43 LYS HG2 H 1 1.227 0.0 . 2 . . 1811 . . 43 LYS HG2 . 53456 1 387 . 1 . 1 43 43 LYS HG3 H 1 1.277 0.001 . 2 . . 1950 . . 43 LYS HG3 . 53456 1 388 . 1 . 1 43 43 LYS HD2 H 1 1.586 0.0 . 1 . . 1810 . . 43 LYS HD2 . 53456 1 389 . 1 . 1 43 43 LYS HE2 H 1 2.899 0.0 . 1 . . 1805 . . 43 LYS HE2 . 53456 1 390 . 1 . 1 43 43 LYS CA C 13 56.952 . . 1 . . 1953 . . 43 LYS CA . 53456 1 391 . 1 . 1 43 43 LYS CB C 13 32.835 . . 1 . . 1808 . . 43 LYS CB . 53456 1 392 . 1 . 1 43 43 LYS CG C 13 24.674 0.002 . 1 . . 1812 . . 43 LYS CG . 53456 1 393 . 1 . 1 43 43 LYS CD C 13 28.989 . . 1 . . 1809 . . 43 LYS CD . 53456 1 394 . 1 . 1 43 43 LYS CE C 13 41.847 . . 1 . . 1806 . . 43 LYS CE . 53456 1 395 . 1 . 1 44 44 TYR H H 1 7.991 . . 1 . . 1554 . . 44 TYR H . 53456 1 396 . 1 . 1 44 44 TYR HA H 1 4.509 0.001 . 1 . . 1548 . . 44 TYR HA . 53456 1 397 . 1 . 1 44 44 TYR HB2 H 1 2.927 0.002 . 2 . . 1545 . . 44 TYR HB2 . 53456 1 398 . 1 . 1 44 44 TYR HB3 H 1 2.982 0.0 . 2 . . 2905 . . 44 TYR HB3 . 53456 1 399 . 1 . 1 44 44 TYR HD1 H 1 7.049 0.004 . 1 . . 1766 . . 44 TYR HD1 . 53456 1 400 . 1 . 1 44 44 TYR HD2 H 1 7.049 0.004 . 1 . . 1766 . . 44 TYR HD2 . 53456 1 401 . 1 . 1 44 44 TYR HE1 H 1 6.760 0.0 . 1 . . 2904 . . 44 TYR HE1 . 53456 1 402 . 1 . 1 44 44 TYR HE2 H 1 6.760 0.0 . 1 . . 2904 . . 44 TYR HE2 . 53456 1 403 . 1 . 1 44 44 TYR CA C 13 58.146 . . 1 . . 1549 . . 44 TYR CA . 53456 1 404 . 1 . 1 44 44 TYR CB C 13 38.936 0.002 . 1 . . 1546 . . 44 TYR CB . 53456 1 405 . 1 . 1 44 44 TYR N N 15 120.923 . . 1 . . 2794 . . 44 TYR N . 53456 1 406 . 1 . 1 45 45 VAL H H 1 7.820 0.0 . 1 . . 1564 . . 45 VAL H . 53456 1 407 . 1 . 1 45 45 VAL HA H 1 3.989 0.001 . 1 . . 1556 . . 45 VAL HA . 53456 1 408 . 1 . 1 45 45 VAL HB H 1 1.976 0.001 . 1 . . 1558 . . 45 VAL HB . 53456 1 409 . 1 . 1 45 45 VAL HG11 H 1 0.864 0.004 . 2 . . 1560 . . 45 VAL HG11 . 53456 1 410 . 1 . 1 45 45 VAL HG12 H 1 0.864 0.004 . 2 . . 1560 . . 45 VAL HG12 . 53456 1 411 . 1 . 1 45 45 VAL HG13 H 1 0.864 0.004 . 2 . . 1560 . . 45 VAL HG13 . 53456 1 412 . 1 . 1 45 45 VAL HG21 H 1 0.862 0.005 . 2 . . 1562 . . 45 VAL HG21 . 53456 1 413 . 1 . 1 45 45 VAL HG22 H 1 0.862 0.005 . 2 . . 1562 . . 45 VAL HG22 . 53456 1 414 . 1 . 1 45 45 VAL HG23 H 1 0.862 0.005 . 2 . . 1562 . . 45 VAL HG23 . 53456 1 415 . 1 . 1 45 45 VAL CA C 13 61.935 . . 1 . . 1557 . . 45 VAL CA . 53456 1 416 . 1 . 1 45 45 VAL CB C 13 33.048 . . 1 . . 1559 . . 45 VAL CB . 53456 1 417 . 1 . 1 45 45 VAL CG1 C 13 20.626 . . 2 . . 1561 . . 45 VAL CG1 . 53456 1 418 . 1 . 1 45 45 VAL CG2 C 13 21.192 . . 2 . . 1563 . . 45 VAL CG2 . 53456 1 419 . 1 . 1 45 45 VAL N N 15 122.377 . . 1 . . 2806 . . 45 VAL N . 53456 1 420 . 1 . 1 46 46 ALA H H 1 8.179 0.0 . 1 . . 1820 . . 46 ALA H . 53456 1 421 . 1 . 1 46 46 ALA HA H 1 4.196 0.001 . 1 . . 1819 . . 46 ALA HA . 53456 1 422 . 1 . 1 46 46 ALA HB1 H 1 1.359 0.005 . 1 . . 1822 . . 46 ALA HB1 . 53456 1 423 . 1 . 1 46 46 ALA HB2 H 1 1.359 0.005 . 1 . . 1822 . . 46 ALA HB2 . 53456 1 424 . 1 . 1 46 46 ALA HB3 H 1 1.359 0.005 . 1 . . 1822 . . 46 ALA HB3 . 53456 1 425 . 1 . 1 46 46 ALA CA C 13 52.594 . . 1 . . 1816 . . 46 ALA CA . 53456 1 426 . 1 . 1 46 46 ALA CB C 13 19.034 . . 1 . . 1818 . . 46 ALA CB . 53456 1 427 . 1 . 1 46 46 ALA N N 15 127.344 . . 1 . . 2795 . . 46 ALA N . 53456 1 428 . 1 . 1 47 47 ASN HA H 1 4.610 0.002 . 1 . . 1601 . . 47 ASN HA . 53456 1 429 . 1 . 1 47 47 ASN HB2 H 1 2.741 0.002 . 2 . . 1598 . . 47 ASN HB2 . 53456 1 430 . 1 . 1 47 47 ASN HB3 H 1 2.769 0.002 . 2 . . 1600 . . 47 ASN HB3 . 53456 1 431 . 1 . 1 47 47 ASN CA C 13 52.971 . . 1 . . 1602 . . 47 ASN CA . 53456 1 432 . 1 . 1 47 47 ASN CB C 13 38.962 0.002 . 1 . . 1599 . . 47 ASN CB . 53456 1 stop_ save_