data_51408 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51408 _Entry.Title ; 1H and 13C chemical shifts for a peptide encompassing residues 2-36 of the human formin INF2 in 30% TFE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-04-21 _Entry.Accession_date 2022-04-21 _Entry.Last_release_date 2022-04-22 _Entry.Original_release_date 2022-04-22 _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 . _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 'M. Angeles' Jimenez . . . 0000-0001-6835-5850 51408 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51408 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 112 51408 '1H chemical shifts' 235 51408 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 . . 2022-10-31 . original BMRB . 51408 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51388 'Chemical shifts for a peptide encompassing residues 2-19 of the human formin INF2 in 30% TFE' 51408 BMRB 51389 'Chemical shifts for a peptide encompassing residues 2-19 of the human formin INF2 in aqueous solution' 51408 BMRB 51407 'Chemical shifts for a peptide encompassing residues 2-36 of the human formin INF2 in aqueous solution' 51408 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51408 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36306014 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure and function of the N-terminal extension of the formin INF2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell. Mol. Life Sci.' _Citation.Journal_name_full 'Cellular and molecular life sciences : CMLS' _Citation.Journal_volume 79 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1420-9071 _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 571 _Citation.Page_last 571 _Citation.Year 2022 _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 Leticia Labat-de-Hoz . . . . 51408 1 2 Laura Comas . . . . 51408 1 3 Armando Rubio-Ramos . . . . 51408 1 4 Javier Casares-Arias . . . . 51408 1 5 Laura Fernandez-Martin . . . . 51408 1 6 David Pantoja-Uceda . . . . 51408 1 7 'M. Teresa' Martin . . . . 51408 1 8 Leonor Kremer . . . . 51408 1 9 'M. Angeles' Jimenez . . . . 51408 1 10 Isabel Correas . . . . 51408 1 11 Miguel Alonso . A. . . 51408 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'formins, INF2, actin, calmodulin-binding, peptide model' 51408 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51408 _Assembly.ID 1 _Assembly.Name INF2(2-36) _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 no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 3795.17 _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 INF2(2-36) 1 $entity_1 . . yes native no no . . . 51408 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51408 _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 ; SVKEGAQRKWAALKEKLGPQ DSDPTEANLESADPEX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Sequence is numbered from 1 to 36 Residues 1-35 correspond to residues 2-36 of human INF2 protein Residue 36 is the C-terminal amide group ; _Entity.Polymer_author_seq_details ; C-end amidated The C-terminal X corresponds to the C-terminal amide group ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3795.17 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 NCBI NP_071934 . 'Inverted formin-2 isoform 1/INF2-1' . . . . . . . . . . . . . . 51408 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'activation of actin polymerization by the formin INF2' 51408 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 . 51408 1 2 . VAL . 51408 1 3 . LYS . 51408 1 4 . GLU . 51408 1 5 . GLY . 51408 1 6 . ALA . 51408 1 7 . GLN . 51408 1 8 . ARG . 51408 1 9 . LYS . 51408 1 10 . TRP . 51408 1 11 . ALA . 51408 1 12 . ALA . 51408 1 13 . LEU . 51408 1 14 . LYS . 51408 1 15 . GLU . 51408 1 16 . LYS . 51408 1 17 . LEU . 51408 1 18 . GLY . 51408 1 19 . PRO . 51408 1 20 . GLN . 51408 1 21 . ASP . 51408 1 22 . SER . 51408 1 23 . ASP . 51408 1 24 . PRO . 51408 1 25 . THR . 51408 1 26 . GLU . 51408 1 27 . ALA . 51408 1 28 . ASN . 51408 1 29 . LEU . 51408 1 30 . GLU . 51408 1 31 . SER . 51408 1 32 . ALA . 51408 1 33 . ASP . 51408 1 34 . PRO . 51408 1 35 . GLU . 51408 1 36 . NH2 . 51408 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 51408 1 . VAL 2 2 51408 1 . LYS 3 3 51408 1 . GLU 4 4 51408 1 . GLY 5 5 51408 1 . ALA 6 6 51408 1 . GLN 7 7 51408 1 . ARG 8 8 51408 1 . LYS 9 9 51408 1 . TRP 10 10 51408 1 . ALA 11 11 51408 1 . ALA 12 12 51408 1 . LEU 13 13 51408 1 . LYS 14 14 51408 1 . GLU 15 15 51408 1 . LYS 16 16 51408 1 . LEU 17 17 51408 1 . GLY 18 18 51408 1 . PRO 19 19 51408 1 . GLN 20 20 51408 1 . ASP 21 21 51408 1 . SER 22 22 51408 1 . ASP 23 23 51408 1 . PRO 24 24 51408 1 . THR 25 25 51408 1 . GLU 26 26 51408 1 . ALA 27 27 51408 1 . ASN 28 28 51408 1 . LEU 29 29 51408 1 . GLU 30 30 51408 1 . SER 31 31 51408 1 . ALA 32 32 51408 1 . ASP 33 33 51408 1 . PRO 34 34 51408 1 . GLU 35 35 51408 1 . NH2 36 36 51408 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 51408 _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 . . . . . . . . . . . . . 51408 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 51408 _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' . . . . . . . . . . . . . . . . 51408 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 51408 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 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 . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 51408 NH2 N SMILES ACDLabs 10.04 51408 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 51408 NH2 [NH2] SMILES CACTVS 3.341 51408 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 51408 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 51408 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51408 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 51408 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 51408 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 51408 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 51408 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 N N 1 . 51408 NH2 2 . SING N HN2 N N 2 . 51408 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51408 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system water _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 INF2(2-36) 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 51408 1 2 D2O [U-2H] . . . . . . 7 . . '% v/v' . . . . 51408 1 3 H2O 'natural abundance' . . . . . . 63 . . '% v/v' . . . . 51408 1 4 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51408 1 5 TFE '[U-98% 2H]' . . . . . . 30 . . '% v/v' . . . . 51408 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 51408 _Sample_condition_list.ID 1 _Sample_condition_list.Name 25TFE _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 51408 1 pressure 1 . atm 51408 1 temperature 298 . K 51408 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51408 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51408 1 processing . 51408 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51408 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51408 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 51408 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AVNEO-600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600 MHz' 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 51408 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51408 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51408 1 3 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51408 1 4 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51408 1 5 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51408 1 6 '2D DQF-COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51408 1 stop_ 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 51408 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference set_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.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 . . . . . 51408 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51408 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 51408 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name INF2-2-36_25TFE _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 . _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 2 '2D 1H-1H TOCSY' . . . 51408 1 3 '2D 1H-1H NOESY' . . . 51408 1 4 '2D 1H-13C HSQC aliphatic' . . . 51408 1 5 '2D 1H-13C HSQC aromatic' . . . 51408 1 6 '2D DQF-COSY' . . . 51408 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 2 $software_2 . . 51408 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 4.242 0.001 . 1 . . . . . 1 SER HA . 51408 1 2 . 1 . 1 1 1 SER HB2 H 1 4.063 0.003 . 2 . . . . . 1 SER HB2 . 51408 1 3 . 1 . 1 1 1 SER HB3 H 1 4.139 0.001 . 2 . . . . . 1 SER HB3 . 51408 1 4 . 1 . 1 1 1 SER CA C 13 57.378 0.000 . 1 . . . . . 1 SER CA . 51408 1 5 . 1 . 1 1 1 SER CB C 13 63.835 0.005 . 1 . . . . . 1 SER CB . 51408 1 6 . 1 . 1 2 2 VAL HA H 1 4.145 0.002 . 1 . . . . . 2 VAL HA . 51408 1 7 . 1 . 1 2 2 VAL HB H 1 2.162 0.003 . 1 . . . . . 2 VAL HB . 51408 1 8 . 1 . 1 2 2 VAL HG11 H 1 1.015 0.002 . 2 . . . . . 2 VAL QG1 . 51408 1 9 . 1 . 1 2 2 VAL HG12 H 1 1.015 0.002 . 2 . . . . . 2 VAL QG1 . 51408 1 10 . 1 . 1 2 2 VAL HG13 H 1 1.015 0.002 . 2 . . . . . 2 VAL QG1 . 51408 1 11 . 1 . 1 2 2 VAL HG21 H 1 1.032 0.002 . 2 . . . . . 2 VAL QG2 . 51408 1 12 . 1 . 1 2 2 VAL HG22 H 1 1.032 0.002 . 2 . . . . . 2 VAL QG2 . 51408 1 13 . 1 . 1 2 2 VAL HG23 H 1 1.032 0.002 . 2 . . . . . 2 VAL QG2 . 51408 1 14 . 1 . 1 2 2 VAL CA C 13 63.737 0.000 . 1 . . . . . 2 VAL CA . 51408 1 15 . 1 . 1 2 2 VAL CB C 13 32.463 0.000 . 1 . . . . . 2 VAL CB . 51408 1 16 . 1 . 1 2 2 VAL CG1 C 13 20.882 0.000 . 1 . . . . . 2 VAL CG1 . 51408 1 17 . 1 . 1 2 2 VAL CG2 C 13 20.559 0.000 . 1 . . . . . 2 VAL CG2 . 51408 1 18 . 1 . 1 3 3 LYS H H 1 8.305 0.001 . 1 . . . . . 3 LYS H . 51408 1 19 . 1 . 1 3 3 LYS HA H 1 4.235 0.003 . 1 . . . . . 3 LYS HA . 51408 1 20 . 1 . 1 3 3 LYS HB2 H 1 1.842 0.003 . 2 . . . . . 3 LYS HB2 . 51408 1 21 . 1 . 1 3 3 LYS HB3 H 1 1.842 0.003 . 2 . . . . . 3 LYS HB3 . 51408 1 22 . 1 . 1 3 3 LYS HG2 H 1 1.460 0.005 . 2 . . . . . 3 LYS HG2 . 51408 1 23 . 1 . 1 3 3 LYS HG3 H 1 1.503 0.003 . 2 . . . . . 3 LYS HG3 . 51408 1 24 . 1 . 1 3 3 LYS HD2 H 1 1.719 0.002 . 2 . . . . . 3 LYS HD2 . 51408 1 25 . 1 . 1 3 3 LYS HD3 H 1 1.719 0.002 . 2 . . . . . 3 LYS HD3 . 51408 1 26 . 1 . 1 3 3 LYS HE2 H 1 3.015 0.008 . 2 . . . . . 3 LYS HE2 . 51408 1 27 . 1 . 1 3 3 LYS HE3 H 1 3.015 0.008 . 2 . . . . . 3 LYS HE3 . 51408 1 28 . 1 . 1 3 3 LYS CA C 13 57.709 0.000 . 1 . . . . . 3 LYS CA . 51408 1 29 . 1 . 1 3 3 LYS CB C 13 32.754 0.000 . 1 . . . . . 3 LYS CB . 51408 1 30 . 1 . 1 3 3 LYS CG C 13 24.948 0.005 . 1 . . . . . 3 LYS CG . 51408 1 31 . 1 . 1 3 3 LYS CD C 13 29.198 0.000 . 1 . . . . . 3 LYS CD . 51408 1 32 . 1 . 1 3 3 LYS CE C 13 42.125 0.000 . 1 . . . . . 3 LYS CE . 51408 1 33 . 1 . 1 4 4 GLU H H 1 8.239 0.000 . 1 . . . . . 4 GLU H . 51408 1 34 . 1 . 1 4 4 GLU HA H 1 4.223 0.004 . 1 . . . . . 4 GLU HA . 51408 1 35 . 1 . 1 4 4 GLU HB2 H 1 2.101 0.001 . 2 . . . . . 4 GLU HB2 . 51408 1 36 . 1 . 1 4 4 GLU HB3 H 1 2.101 0.001 . 2 . . . . . 4 GLU HB3 . 51408 1 37 . 1 . 1 4 4 GLU HG2 H 1 2.342 0.004 . 2 . . . . . 4 GLU HG2 . 51408 1 38 . 1 . 1 4 4 GLU HG3 H 1 2.342 0.004 . 2 . . . . . 4 GLU HG3 . 51408 1 39 . 1 . 1 4 4 GLU CA C 13 58.416 0.000 . 1 . . . . . 4 GLU CA . 51408 1 40 . 1 . 1 4 4 GLU CB C 13 29.753 0.000 . 1 . . . . . 4 GLU CB . 51408 1 41 . 1 . 1 4 4 GLU CG C 13 36.433 0.000 . 1 . . . . . 4 GLU CG . 51408 1 42 . 1 . 1 5 5 GLY H H 1 8.353 0.002 . 1 . . . . . 5 GLY H . 51408 1 43 . 1 . 1 5 5 GLY HA2 H 1 3.922 0.002 . 2 . . . . . 5 GLY HA2 . 51408 1 44 . 1 . 1 5 5 GLY HA3 H 1 4.011 0.003 . 2 . . . . . 5 GLY HA3 . 51408 1 45 . 1 . 1 5 5 GLY CA C 13 46.385 0.005 . 1 . . . . . 5 GLY CA . 51408 1 46 . 1 . 1 6 6 ALA H H 1 8.188 0.000 . 1 . . . . . 6 ALA H . 51408 1 47 . 1 . 1 6 6 ALA HA H 1 4.208 0.003 . 1 . . . . . 6 ALA HA . 51408 1 48 . 1 . 1 6 6 ALA HB1 H 1 1.481 0.003 . 1 . . . . . 6 ALA HB# . 51408 1 49 . 1 . 1 6 6 ALA HB2 H 1 1.481 0.003 . 1 . . . . . 6 ALA HB# . 51408 1 50 . 1 . 1 6 6 ALA HB3 H 1 1.481 0.003 . 1 . . . . . 6 ALA HB# . 51408 1 51 . 1 . 1 6 6 ALA CA C 13 54.429 0.000 . 1 . . . . . 6 ALA CA . 51408 1 52 . 1 . 1 6 6 ALA CB C 13 18.374 0.000 . 1 . . . . . 6 ALA CB . 51408 1 53 . 1 . 1 7 7 GLN H H 1 8.299 0.001 . 1 . . . . . 7 GLN H . 51408 1 54 . 1 . 1 7 7 GLN HA H 1 4.178 0.003 . 1 . . . . . 7 GLN HA . 51408 1 55 . 1 . 1 7 7 GLN HB2 H 1 2.197 0.002 . 2 . . . . . 7 GLN HB2 . 51408 1 56 . 1 . 1 7 7 GLN HB3 H 1 2.197 0.002 . 2 . . . . . 7 GLN HB3 . 51408 1 57 . 1 . 1 7 7 GLN HG2 H 1 2.442 0.003 . 2 . . . . . 7 GLN HG2 . 51408 1 58 . 1 . 1 7 7 GLN HG3 H 1 2.520 0.003 . 2 . . . . . 7 GLN HG3 . 51408 1 59 . 1 . 1 7 7 GLN HE21 H 1 6.797 0.001 . 2 . . . . . 7 GLN HE21 . 51408 1 60 . 1 . 1 7 7 GLN HE22 H 1 7.341 0.001 . 2 . . . . . 7 GLN HE22 . 51408 1 61 . 1 . 1 7 7 GLN CA C 13 58.545 0.000 . 1 . . . . . 7 GLN CA . 51408 1 62 . 1 . 1 7 7 GLN CB C 13 28.531 0.000 . 1 . . . . . 7 GLN CB . 51408 1 63 . 1 . 1 7 7 GLN CG C 13 34.117 0.002 . 1 . . . . . 7 GLN CG . 51408 1 64 . 1 . 1 8 8 ARG H H 1 8.072 0.001 . 1 . . . . . 8 ARG H . 51408 1 65 . 1 . 1 8 8 ARG HA H 1 4.168 0.002 . 1 . . . . . 8 ARG HA . 51408 1 66 . 1 . 1 8 8 ARG HB2 H 1 1.909 0.003 . 2 . . . . . 8 ARG HB2 . 51408 1 67 . 1 . 1 8 8 ARG HB3 H 1 1.909 0.003 . 2 . . . . . 8 ARG HB3 . 51408 1 68 . 1 . 1 8 8 ARG HG2 H 1 1.704 0.004 . 2 . . . . . 8 ARG HG2 . 51408 1 69 . 1 . 1 8 8 ARG HG3 H 1 1.807 0.002 . 2 . . . . . 8 ARG HG3 . 51408 1 70 . 1 . 1 8 8 ARG HD2 H 1 3.225 0.002 . 2 . . . . . 8 ARG HD2 . 51408 1 71 . 1 . 1 8 8 ARG HD3 H 1 3.225 0.002 . 2 . . . . . 8 ARG HD3 . 51408 1 72 . 1 . 1 8 8 ARG HE H 1 7.392 0.002 . 1 . . . . . 8 ARG HE . 51408 1 73 . 1 . 1 8 8 ARG CA C 13 58.543 0.000 . 1 . . . . . 8 ARG CA . 51408 1 74 . 1 . 1 8 8 ARG CB C 13 30.044 0.000 . 1 . . . . . 8 ARG CB . 51408 1 75 . 1 . 1 8 8 ARG CG C 13 27.593 0.006 . 1 . . . . . 8 ARG CG . 51408 1 76 . 1 . 1 8 8 ARG CD C 13 43.247 0.000 . 1 . . . . . 8 ARG CD . 51408 1 77 . 1 . 1 9 9 LYS H H 1 7.954 0.001 . 1 . . . . . 9 LYS H . 51408 1 78 . 1 . 1 9 9 LYS HA H 1 4.107 0.002 . 1 . . . . . 9 LYS HA . 51408 1 79 . 1 . 1 9 9 LYS HB2 H 1 1.864 0.002 . 2 . . . . . 9 LYS HB2 . 51408 1 80 . 1 . 1 9 9 LYS HB3 H 1 1.864 0.002 . 2 . . . . . 9 LYS HB3 . 51408 1 81 . 1 . 1 9 9 LYS HG2 H 1 1.310 0.004 . 2 . . . . . 9 LYS HG2 . 51408 1 82 . 1 . 1 9 9 LYS HG3 H 1 1.450 0.002 . 2 . . . . . 9 LYS HG3 . 51408 1 83 . 1 . 1 9 9 LYS HD2 H 1 1.642 0.002 . 2 . . . . . 9 LYS HD2 . 51408 1 84 . 1 . 1 9 9 LYS HD3 H 1 1.642 0.002 . 2 . . . . . 9 LYS HD3 . 51408 1 85 . 1 . 1 9 9 LYS HE2 H 1 2.883 0.001 . 2 . . . . . 9 LYS HE2 . 51408 1 86 . 1 . 1 9 9 LYS HE3 H 1 2.883 0.001 . 2 . . . . . 9 LYS HE3 . 51408 1 87 . 1 . 1 9 9 LYS CA C 13 58.998 0.000 . 1 . . . . . 9 LYS CA . 51408 1 88 . 1 . 1 9 9 LYS CB C 13 32.310 0.000 . 1 . . . . . 9 LYS CB . 51408 1 89 . 1 . 1 9 9 LYS CG C 13 24.982 0.001 . 1 . . . . . 9 LYS CG . 51408 1 90 . 1 . 1 9 9 LYS CD C 13 29.343 0.000 . 1 . . . . . 9 LYS CD . 51408 1 91 . 1 . 1 9 9 LYS CE C 13 42.055 0.000 . 1 . . . . . 9 LYS CE . 51408 1 92 . 1 . 1 10 10 TRP H H 1 8.130 0.002 . 1 . . . . . 10 TRP H . 51408 1 93 . 1 . 1 10 10 TRP HA H 1 4.527 0.001 . 1 . . . . . 10 TRP HA . 51408 1 94 . 1 . 1 10 10 TRP HB2 H 1 3.344 0.002 . 2 . . . . . 10 TRP HB2 . 51408 1 95 . 1 . 1 10 10 TRP HB3 H 1 3.421 0.003 . 2 . . . . . 10 TRP HB3 . 51408 1 96 . 1 . 1 10 10 TRP HD1 H 1 7.215 0.001 . 1 . . . . . 10 TRP HD1 . 51408 1 97 . 1 . 1 10 10 TRP HE1 H 1 10.035 0.001 . 1 . . . . . 10 TRP HE1 . 51408 1 98 . 1 . 1 10 10 TRP HE3 H 1 7.609 0.002 . 1 . . . . . 10 TRP HE3 . 51408 1 99 . 1 . 1 10 10 TRP HZ2 H 1 7.462 0.002 . 1 . . . . . 10 TRP HZ2 . 51408 1 100 . 1 . 1 10 10 TRP HZ3 H 1 7.084 0.003 . 1 . . . . . 10 TRP HZ3 . 51408 1 101 . 1 . 1 10 10 TRP HH2 H 1 7.193 0.003 . 1 . . . . . 10 TRP HH2 . 51408 1 102 . 1 . 1 10 10 TRP CA C 13 59.492 0.000 . 1 . . . . . 10 TRP CA . 51408 1 103 . 1 . 1 10 10 TRP CB C 13 29.245 0.003 . 1 . . . . . 10 TRP CB . 51408 1 104 . 1 . 1 10 10 TRP CD1 C 13 126.664 0.000 . 1 . . . . . 10 TRP CD1 . 51408 1 105 . 1 . 1 10 10 TRP CE3 C 13 120.867 0.000 . 1 . . . . . 10 TRP CE3 . 51408 1 106 . 1 . 1 10 10 TRP CZ2 C 13 114.306 0.000 . 1 . . . . . 10 TRP CZ2 . 51408 1 107 . 1 . 1 10 10 TRP CZ3 C 13 121.676 0.000 . 1 . . . . . 10 TRP CZ3 . 51408 1 108 . 1 . 1 10 10 TRP CH2 C 13 124.352 0.000 . 1 . . . . . 10 TRP CH2 . 51408 1 109 . 1 . 1 11 11 ALA H H 1 8.149 0.001 . 1 . . . . . 11 ALA H . 51408 1 110 . 1 . 1 11 11 ALA HA H 1 3.963 0.002 . 1 . . . . . 11 ALA HA . 51408 1 111 . 1 . 1 11 11 ALA HB1 H 1 1.523 0.003 . 1 . . . . . 11 ALA HB# . 51408 1 112 . 1 . 1 11 11 ALA HB2 H 1 1.523 0.003 . 1 . . . . . 11 ALA HB# . 51408 1 113 . 1 . 1 11 11 ALA HB3 H 1 1.523 0.003 . 1 . . . . . 11 ALA HB# . 51408 1 114 . 1 . 1 11 11 ALA CA C 13 54.946 0.000 . 1 . . . . . 11 ALA CA . 51408 1 115 . 1 . 1 11 11 ALA CB C 13 18.144 0.000 . 1 . . . . . 11 ALA CB . 51408 1 116 . 1 . 1 12 12 ALA H H 1 7.848 0.001 . 1 . . . . . 12 ALA H . 51408 1 117 . 1 . 1 12 12 ALA HA H 1 4.192 0.002 . 1 . . . . . 12 ALA HA . 51408 1 118 . 1 . 1 12 12 ALA HB1 H 1 1.509 0.003 . 1 . . . . . 12 ALA HB# . 51408 1 119 . 1 . 1 12 12 ALA HB2 H 1 1.509 0.003 . 1 . . . . . 12 ALA HB# . 51408 1 120 . 1 . 1 12 12 ALA HB3 H 1 1.509 0.003 . 1 . . . . . 12 ALA HB# . 51408 1 121 . 1 . 1 12 12 ALA CA C 13 54.418 0.000 . 1 . . . . . 12 ALA CA . 51408 1 122 . 1 . 1 12 12 ALA CB C 13 18.144 0.000 . 1 . . . . . 12 ALA CB . 51408 1 123 . 1 . 1 13 13 LEU H H 1 7.949 0.002 . 1 . . . . . 13 LEU H . 51408 1 124 . 1 . 1 13 13 LEU HA H 1 4.153 0.004 . 1 . . . . . 13 LEU HA . 51408 1 125 . 1 . 1 13 13 LEU HB2 H 1 1.654 0.002 . 2 . . . . . 13 LEU HB2 . 51408 1 126 . 1 . 1 13 13 LEU HB3 H 1 1.788 0.003 . 2 . . . . . 13 LEU HB3 . 51408 1 127 . 1 . 1 13 13 LEU HG H 1 1.757 0.001 . 1 . . . . . 13 LEU HG . 51408 1 128 . 1 . 1 13 13 LEU HD11 H 1 0.883 0.005 . 2 . . . . . 13 LEU QD1 . 51408 1 129 . 1 . 1 13 13 LEU HD12 H 1 0.883 0.005 . 2 . . . . . 13 LEU QD1 . 51408 1 130 . 1 . 1 13 13 LEU HD13 H 1 0.883 0.005 . 2 . . . . . 13 LEU QD1 . 51408 1 131 . 1 . 1 13 13 LEU HD21 H 1 0.905 0.004 . 2 . . . . . 13 LEU QD2 . 51408 1 132 . 1 . 1 13 13 LEU HD22 H 1 0.905 0.004 . 2 . . . . . 13 LEU QD2 . 51408 1 133 . 1 . 1 13 13 LEU HD23 H 1 0.905 0.004 . 2 . . . . . 13 LEU QD2 . 51408 1 134 . 1 . 1 13 13 LEU CA C 13 57.204 0.000 . 1 . . . . . 13 LEU CA . 51408 1 135 . 1 . 1 13 13 LEU CB C 13 42.080 0.003 . 1 . . . . . 13 LEU CB . 51408 1 136 . 1 . 1 13 13 LEU CG C 13 26.871 0.000 . 1 . . . . . 13 LEU CG . 51408 1 137 . 1 . 1 13 13 LEU CD1 C 13 23.391 0.000 . 1 . . . . . 13 LEU CD1 . 51408 1 138 . 1 . 1 13 13 LEU CD2 C 13 24.386 0.000 . 1 . . . . . 13 LEU CD2 . 51408 1 139 . 1 . 1 14 14 LYS H H 1 8.125 0.002 . 1 . . . . . 14 LYS H . 51408 1 140 . 1 . 1 14 14 LYS HA H 1 3.895 0.002 . 1 . . . . . 14 LYS HA . 51408 1 141 . 1 . 1 14 14 LYS HB2 H 1 1.653 0.003 . 2 . . . . . 14 LYS HB2 . 51408 1 142 . 1 . 1 14 14 LYS HB3 H 1 1.653 0.003 . 2 . . . . . 14 LYS HB3 . 51408 1 143 . 1 . 1 14 14 LYS HG2 H 1 1.280 0.002 . 2 . . . . . 14 LYS HG2 . 51408 1 144 . 1 . 1 14 14 LYS HG3 H 1 1.280 0.002 . 2 . . . . . 14 LYS HG3 . 51408 1 145 . 1 . 1 14 14 LYS HD2 H 1 1.535 0.000 . 2 . . . . . 14 LYS HD2 . 51408 1 146 . 1 . 1 14 14 LYS HD3 H 1 1.580 0.003 . 2 . . . . . 14 LYS HD3 . 51408 1 147 . 1 . 1 14 14 LYS HE2 H 1 2.900 0.002 . 2 . . . . . 14 LYS HE2 . 51408 1 148 . 1 . 1 14 14 LYS HE3 H 1 2.900 0.002 . 2 . . . . . 14 LYS HE3 . 51408 1 149 . 1 . 1 14 14 LYS CA C 13 58.639 0.000 . 1 . . . . . 14 LYS CA . 51408 1 150 . 1 . 1 14 14 LYS CB C 13 31.922 0.000 . 1 . . . . . 14 LYS CB . 51408 1 151 . 1 . 1 14 14 LYS CG C 13 24.504 0.000 . 1 . . . . . 14 LYS CG . 51408 1 152 . 1 . 1 14 14 LYS CD C 13 29.041 0.000 . 1 . . . . . 14 LYS CD . 51408 1 153 . 1 . 1 14 14 LYS CE C 13 42.045 0.000 . 1 . . . . . 14 LYS CE . 51408 1 154 . 1 . 1 15 15 GLU H H 1 7.871 0.002 . 1 . . . . . 15 GLU H . 51408 1 155 . 1 . 1 15 15 GLU HA H 1 4.133 0.002 . 1 . . . . . 15 GLU HA . 51408 1 156 . 1 . 1 15 15 GLU HB2 H 1 2.130 0.005 . 2 . . . . . 15 GLU HB2 . 51408 1 157 . 1 . 1 15 15 GLU HB3 H 1 2.130 0.005 . 2 . . . . . 15 GLU HB3 . 51408 1 158 . 1 . 1 15 15 GLU HG2 H 1 2.320 0.002 . 2 . . . . . 15 GLU HG2 . 51408 1 159 . 1 . 1 15 15 GLU HG3 H 1 2.410 0.005 . 2 . . . . . 15 GLU HG3 . 51408 1 160 . 1 . 1 15 15 GLU CA C 13 58.148 0.000 . 1 . . . . . 15 GLU CA . 51408 1 161 . 1 . 1 15 15 GLU CB C 13 29.693 0.000 . 1 . . . . . 15 GLU CB . 51408 1 162 . 1 . 1 15 15 GLU CG C 13 36.002 0.005 . 1 . . . . . 15 GLU CG . 51408 1 163 . 1 . 1 16 16 LYS H H 1 7.790 0.001 . 1 . . . . . 16 LYS H . 51408 1 164 . 1 . 1 16 16 LYS HA H 1 4.290 0.003 . 1 . . . . . 16 LYS HA . 51408 1 165 . 1 . 1 16 16 LYS HB2 H 1 1.949 0.001 . 2 . . . . . 16 LYS HB2 . 51408 1 166 . 1 . 1 16 16 LYS HB3 H 1 1.949 0.001 . 2 . . . . . 16 LYS HB3 . 51408 1 167 . 1 . 1 16 16 LYS HG2 H 1 1.527 0.004 . 2 . . . . . 16 LYS HG2 . 51408 1 168 . 1 . 1 16 16 LYS HG3 H 1 1.527 0.004 . 2 . . . . . 16 LYS HG3 . 51408 1 169 . 1 . 1 16 16 LYS HD2 H 1 1.699 0.001 . 2 . . . . . 16 LYS HD2 . 51408 1 170 . 1 . 1 16 16 LYS HD3 H 1 1.699 0.001 . 2 . . . . . 16 LYS HD3 . 51408 1 171 . 1 . 1 16 16 LYS HE2 H 1 3.004 0.001 . 2 . . . . . 16 LYS HE2 . 51408 1 172 . 1 . 1 16 16 LYS HE3 H 1 3.004 0.001 . 2 . . . . . 16 LYS HE3 . 51408 1 173 . 1 . 1 16 16 LYS CA C 13 56.986 0.000 . 1 . . . . . 16 LYS CA . 51408 1 174 . 1 . 1 16 16 LYS CB C 13 32.875 0.000 . 1 . . . . . 16 LYS CB . 51408 1 175 . 1 . 1 16 16 LYS CG C 13 24.744 0.000 . 1 . . . . . 16 LYS CG . 51408 1 176 . 1 . 1 16 16 LYS CD C 13 28.789 0.000 . 1 . . . . . 16 LYS CD . 51408 1 177 . 1 . 1 16 16 LYS CE C 13 42.126 0.000 . 1 . . . . . 16 LYS CE . 51408 1 178 . 1 . 1 17 17 LEU H H 1 8.069 0.000 . 1 . . . . . 17 LEU H . 51408 1 179 . 1 . 1 17 17 LEU HA H 1 4.382 0.001 . 1 . . . . . 17 LEU HA . 51408 1 180 . 1 . 1 17 17 LEU HB2 H 1 1.607 0.006 . 2 . . . . . 17 LEU HB2 . 51408 1 181 . 1 . 1 17 17 LEU HB3 H 1 1.766 0.004 . 2 . . . . . 17 LEU HB3 . 51408 1 182 . 1 . 1 17 17 LEU HG H 1 1.744 0.005 . 1 . . . . . 17 LEU HG . 51408 1 183 . 1 . 1 17 17 LEU HD11 H 1 0.869 0.002 . 2 . . . . . 17 LEU QD1 . 51408 1 184 . 1 . 1 17 17 LEU HD12 H 1 0.869 0.002 . 2 . . . . . 17 LEU QD1 . 51408 1 185 . 1 . 1 17 17 LEU HD13 H 1 0.869 0.002 . 2 . . . . . 17 LEU QD1 . 51408 1 186 . 1 . 1 17 17 LEU HD21 H 1 0.898 0.003 . 2 . . . . . 17 LEU QD2 . 51408 1 187 . 1 . 1 17 17 LEU HD22 H 1 0.898 0.003 . 2 . . . . . 17 LEU QD2 . 51408 1 188 . 1 . 1 17 17 LEU HD23 H 1 0.898 0.003 . 2 . . . . . 17 LEU QD2 . 51408 1 189 . 1 . 1 17 17 LEU CA C 13 55.607 0.000 . 1 . . . . . 17 LEU CA . 51408 1 190 . 1 . 1 17 17 LEU CB C 13 42.862 0.008 . 1 . . . . . 17 LEU CB . 51408 1 191 . 1 . 1 17 17 LEU CG C 13 26.897 0.000 . 1 . . . . . 17 LEU CG . 51408 1 192 . 1 . 1 17 17 LEU CD1 C 13 22.468 0.000 . 1 . . . . . 17 LEU CD1 . 51408 1 193 . 1 . 1 17 17 LEU CD2 C 13 25.050 0.000 . 1 . . . . . 17 LEU CD2 . 51408 1 194 . 1 . 1 18 18 GLY H H 1 8.061 0.000 . 1 . . . . . 18 GLY H . 51408 1 195 . 1 . 1 18 18 GLY HA2 H 1 4.129 0.001 . 2 . . . . . 18 GLY HA2 . 51408 1 196 . 1 . 1 18 18 GLY HA3 H 1 4.129 0.001 . 2 . . . . . 18 GLY HA3 . 51408 1 197 . 1 . 1 18 18 GLY CA C 13 44.821 0.000 . 1 . . . . . 18 GLY CA . 51408 1 198 . 1 . 1 19 19 PRO HA H 1 4.428 0.003 . 1 . . . . . 19 PRO HA . 51408 1 199 . 1 . 1 19 19 PRO HB2 H 1 2.018 0.001 . 2 . . . . . 19 PRO HB2 . 51408 1 200 . 1 . 1 19 19 PRO HB3 H 1 2.300 0.003 . 2 . . . . . 19 PRO HB3 . 51408 1 201 . 1 . 1 19 19 PRO HG2 H 1 2.058 0.003 . 2 . . . . . 19 PRO HG2 . 51408 1 202 . 1 . 1 19 19 PRO HG3 H 1 2.058 0.003 . 2 . . . . . 19 PRO HG3 . 51408 1 203 . 1 . 1 19 19 PRO HD2 H 1 3.623 0.002 . 2 . . . . . 19 PRO HD2 . 51408 1 204 . 1 . 1 19 19 PRO HD3 H 1 3.713 0.003 . 2 . . . . . 19 PRO HD3 . 51408 1 205 . 1 . 1 19 19 PRO CA C 13 63.796 0.000 . 1 . . . . . 19 PRO CA . 51408 1 206 . 1 . 1 19 19 PRO CB C 13 31.925 0.017 . 1 . . . . . 19 PRO CB . 51408 1 207 . 1 . 1 19 19 PRO CG C 13 27.123 0.000 . 1 . . . . . 19 PRO CG . 51408 1 208 . 1 . 1 19 19 PRO CD C 13 49.781 0.001 . 1 . . . . . 19 PRO CD . 51408 1 209 . 1 . 1 20 20 GLN H H 1 8.483 0.001 . 1 . . . . . 20 GLN H . 51408 1 210 . 1 . 1 20 20 GLN HA H 1 4.418 0.004 . 1 . . . . . 20 GLN HA . 51408 1 211 . 1 . 1 20 20 GLN HB2 H 1 2.029 0.006 . 2 . . . . . 20 GLN HB2 . 51408 1 212 . 1 . 1 20 20 GLN HB3 H 1 2.228 0.002 . 2 . . . . . 20 GLN HB3 . 51408 1 213 . 1 . 1 20 20 GLN HG2 H 1 2.413 0.004 . 2 . . . . . 20 GLN HG2 . 51408 1 214 . 1 . 1 20 20 GLN HG3 H 1 2.413 0.004 . 2 . . . . . 20 GLN HG3 . 51408 1 215 . 1 . 1 20 20 GLN HE21 H 1 6.705 0.000 . 2 . . . . . 20 GLN HE21 . 51408 1 216 . 1 . 1 20 20 GLN HE22 H 1 7.456 0.000 . 2 . . . . . 20 GLN HE22 . 51408 1 217 . 1 . 1 20 20 GLN CA C 13 55.672 0.000 . 1 . . . . . 20 GLN CA . 51408 1 218 . 1 . 1 20 20 GLN CB C 13 29.715 0.003 . 1 . . . . . 20 GLN CB . 51408 1 219 . 1 . 1 20 20 GLN CG C 13 33.744 0.000 . 1 . . . . . 20 GLN CG . 51408 1 220 . 1 . 1 21 21 ASP H H 1 8.271 0.004 . 1 . . . . . 21 ASP H . 51408 1 221 . 1 . 1 21 21 ASP HA H 1 4.678 0.001 . 1 . . . . . 21 ASP HA . 51408 1 222 . 1 . 1 21 21 ASP HB2 H 1 2.705 0.003 . 2 . . . . . 21 ASP HB2 . 51408 1 223 . 1 . 1 21 21 ASP HB3 H 1 2.771 0.004 . 2 . . . . . 21 ASP HB3 . 51408 1 224 . 1 . 1 21 21 ASP CA C 13 54.617 0.000 . 1 . . . . . 21 ASP CA . 51408 1 225 . 1 . 1 21 21 ASP CB C 13 41.230 0.003 . 1 . . . . . 21 ASP CB . 51408 1 226 . 1 . 1 22 22 SER H H 1 8.036 0.001 . 1 . . . . . 22 SER H . 51408 1 227 . 1 . 1 22 22 SER HA H 1 4.474 0.001 . 1 . . . . . 22 SER HA . 51408 1 228 . 1 . 1 22 22 SER HB2 H 1 3.851 0.005 . 2 . . . . . 22 SER HB2 . 51408 1 229 . 1 . 1 22 22 SER HB3 H 1 3.884 0.003 . 2 . . . . . 22 SER HB3 . 51408 1 230 . 1 . 1 22 22 SER CA C 13 58.160 0.000 . 1 . . . . . 22 SER CA . 51408 1 231 . 1 . 1 22 22 SER CB C 13 64.178 0.005 . 1 . . . . . 22 SER CB . 51408 1 232 . 1 . 1 23 23 ASP H H 1 8.311 0.000 . 1 . . . . . 23 ASP H . 51408 1 233 . 1 . 1 23 23 ASP HA H 1 4.941 0.002 . 1 . . . . . 23 ASP HA . 51408 1 234 . 1 . 1 23 23 ASP HB2 H 1 2.647 0.006 . 2 . . . . . 23 ASP HB2 . 51408 1 235 . 1 . 1 23 23 ASP HB3 H 1 2.834 0.003 . 2 . . . . . 23 ASP HB3 . 51408 1 236 . 1 . 1 23 23 ASP CA C 13 52.148 0.000 . 1 . . . . . 23 ASP CA . 51408 1 237 . 1 . 1 23 23 ASP CB C 13 41.377 0.001 . 1 . . . . . 23 ASP CB . 51408 1 238 . 1 . 1 24 24 PRO HA H 1 4.500 0.002 . 1 . . . . . 24 PRO HA . 51408 1 239 . 1 . 1 24 24 PRO HB2 H 1 2.010 0.003 . 2 . . . . . 24 PRO HB2 . 51408 1 240 . 1 . 1 24 24 PRO HB3 H 1 2.275 0.002 . 2 . . . . . 24 PRO HB3 . 51408 1 241 . 1 . 1 24 24 PRO HG2 H 1 2.007 0.002 . 2 . . . . . 24 PRO HG2 . 51408 1 242 . 1 . 1 24 24 PRO HG3 H 1 2.007 0.002 . 2 . . . . . 24 PRO HG3 . 51408 1 243 . 1 . 1 24 24 PRO HD2 H 1 3.836 0.003 . 2 . . . . . 24 PRO HD2 . 51408 1 244 . 1 . 1 24 24 PRO HD3 H 1 3.895 0.002 . 2 . . . . . 24 PRO HD3 . 51408 1 245 . 1 . 1 24 24 PRO CA C 13 64.006 0.000 . 1 . . . . . 24 PRO CA . 51408 1 246 . 1 . 1 24 24 PRO CB C 13 31.922 0.000 . 1 . . . . . 24 PRO CB . 51408 1 247 . 1 . 1 24 24 PRO CG C 13 26.976 0.000 . 1 . . . . . 24 PRO CG . 51408 1 248 . 1 . 1 24 24 PRO CD C 13 50.750 0.003 . 1 . . . . . 24 PRO CD . 51408 1 249 . 1 . 1 25 25 THR H H 1 8.357 0.003 . 1 . . . . . 25 THR H . 51408 1 250 . 1 . 1 25 25 THR HA H 1 4.236 0.002 . 1 . . . . . 25 THR HA . 51408 1 251 . 1 . 1 25 25 THR HB H 1 4.303 0.002 . 1 . . . . . 25 THR HB . 51408 1 252 . 1 . 1 25 25 THR HG21 H 1 1.258 0.002 . 1 . . . . . 25 THR QG2 . 51408 1 253 . 1 . 1 25 25 THR HG22 H 1 1.258 0.002 . 1 . . . . . 25 THR QG2 . 51408 1 254 . 1 . 1 25 25 THR HG23 H 1 1.258 0.002 . 1 . . . . . 25 THR QG2 . 51408 1 255 . 1 . 1 25 25 THR CA C 13 63.378 0.000 . 1 . . . . . 25 THR CA . 51408 1 256 . 1 . 1 25 25 THR CB C 13 69.619 0.000 . 1 . . . . . 25 THR CB . 51408 1 257 . 1 . 1 25 25 THR CG2 C 13 21.520 0.000 . 1 . . . . . 25 THR CG2 . 51408 1 258 . 1 . 1 26 26 GLU H H 1 8.115 0.001 . 1 . . . . . 26 GLU H . 51408 1 259 . 1 . 1 26 26 GLU HA H 1 4.213 0.002 . 1 . . . . . 26 GLU HA . 51408 1 260 . 1 . 1 26 26 GLU HB2 H 1 2.033 0.003 . 2 . . . . . 26 GLU HB2 . 51408 1 261 . 1 . 1 26 26 GLU HB3 H 1 2.147 0.003 . 2 . . . . . 26 GLU HB3 . 51408 1 262 . 1 . 1 26 26 GLU HG2 H 1 2.341 0.002 . 2 . . . . . 26 GLU HG2 . 51408 1 263 . 1 . 1 26 26 GLU HG3 H 1 2.341 0.002 . 2 . . . . . 26 GLU HG3 . 51408 1 264 . 1 . 1 26 26 GLU CA C 13 57.371 0.000 . 1 . . . . . 26 GLU CA . 51408 1 265 . 1 . 1 26 26 GLU CB C 13 29.663 0.018 . 1 . . . . . 26 GLU CB . 51408 1 266 . 1 . 1 26 26 GLU CG C 13 35.712 0.000 . 1 . . . . . 26 GLU CG . 51408 1 267 . 1 . 1 27 27 ALA H H 1 7.985 0.002 . 1 . . . . . 27 ALA H . 51408 1 268 . 1 . 1 27 27 ALA HA H 1 4.245 0.003 . 1 . . . . . 27 ALA HA . 51408 1 269 . 1 . 1 27 27 ALA HB1 H 1 1.396 0.001 . 1 . . . . . 27 ALA HB# . 51408 1 270 . 1 . 1 27 27 ALA HB2 H 1 1.396 0.001 . 1 . . . . . 27 ALA HB# . 51408 1 271 . 1 . 1 27 27 ALA HB3 H 1 1.396 0.001 . 1 . . . . . 27 ALA HB# . 51408 1 272 . 1 . 1 27 27 ALA CA C 13 53.311 0.000 . 1 . . . . . 27 ALA CA . 51408 1 273 . 1 . 1 27 27 ALA CB C 13 18.832 0.000 . 1 . . . . . 27 ALA CB . 51408 1 274 . 1 . 1 28 28 ASN H H 1 8.170 0.001 . 1 . . . . . 28 ASN H . 51408 1 275 . 1 . 1 28 28 ASN HA H 1 4.692 0.001 . 1 . . . . . 28 ASN HA . 51408 1 276 . 1 . 1 28 28 ASN HB2 H 1 2.811 0.001 . 2 . . . . . 28 ASN HB2 . 51408 1 277 . 1 . 1 28 28 ASN HB3 H 1 2.884 0.003 . 2 . . . . . 28 ASN HB3 . 51408 1 278 . 1 . 1 28 28 ASN HD21 H 1 6.861 0.001 . 2 . . . . . 28 ASN HD21 . 51408 1 279 . 1 . 1 28 28 ASN HD22 H 1 7.562 0.001 . 2 . . . . . 28 ASN HD22 . 51408 1 280 . 1 . 1 28 28 ASN CA C 13 53.812 0.000 . 1 . . . . . 28 ASN CA . 51408 1 281 . 1 . 1 28 28 ASN CB C 13 38.769 0.004 . 1 . . . . . 28 ASN CB . 51408 1 282 . 1 . 1 29 29 LEU H H 1 8.070 0.002 . 1 . . . . . 29 LEU H . 51408 1 283 . 1 . 1 29 29 LEU HA H 1 4.274 0.004 . 1 . . . . . 29 LEU HA . 51408 1 284 . 1 . 1 29 29 LEU HB2 H 1 1.613 0.004 . 2 . . . . . 29 LEU HB2 . 51408 1 285 . 1 . 1 29 29 LEU HB3 H 1 1.718 0.002 . 2 . . . . . 29 LEU HB3 . 51408 1 286 . 1 . 1 29 29 LEU HG H 1 1.681 0.001 . 1 . . . . . 29 LEU HG . 51408 1 287 . 1 . 1 29 29 LEU HD11 H 1 0.859 0.005 . 2 . . . . . 29 LEU QD1 . 51408 1 288 . 1 . 1 29 29 LEU HD12 H 1 0.859 0.005 . 2 . . . . . 29 LEU QD1 . 51408 1 289 . 1 . 1 29 29 LEU HD13 H 1 0.859 0.005 . 2 . . . . . 29 LEU QD1 . 51408 1 290 . 1 . 1 29 29 LEU HD21 H 1 0.913 0.005 . 2 . . . . . 29 LEU QD2 . 51408 1 291 . 1 . 1 29 29 LEU HD22 H 1 0.913 0.005 . 2 . . . . . 29 LEU QD2 . 51408 1 292 . 1 . 1 29 29 LEU HD23 H 1 0.913 0.005 . 2 . . . . . 29 LEU QD2 . 51408 1 293 . 1 . 1 29 29 LEU CA C 13 56.283 0.000 . 1 . . . . . 29 LEU CA . 51408 1 294 . 1 . 1 29 29 LEU CB C 13 42.149 0.007 . 1 . . . . . 29 LEU CB . 51408 1 295 . 1 . 1 29 29 LEU CG C 13 26.936 0.000 . 1 . . . . . 29 LEU CG . 51408 1 296 . 1 . 1 29 29 LEU CD1 C 13 22.976 0.000 . 1 . . . . . 29 LEU CD1 . 51408 1 297 . 1 . 1 29 29 LEU CD2 C 13 24.771 0.000 . 1 . . . . . 29 LEU CD2 . 51408 1 298 . 1 . 1 30 30 GLU H H 1 8.271 0.002 . 1 . . . . . 30 GLU H . 51408 1 299 . 1 . 1 30 30 GLU HA H 1 4.267 0.003 . 1 . . . . . 30 GLU HA . 51408 1 300 . 1 . 1 30 30 GLU HB2 H 1 2.032 0.002 . 2 . . . . . 30 GLU HB2 . 51408 1 301 . 1 . 1 30 30 GLU HB3 H 1 2.124 0.003 . 2 . . . . . 30 GLU HB3 . 51408 1 302 . 1 . 1 30 30 GLU HG2 H 1 2.326 0.001 . 2 . . . . . 30 GLU HG2 . 51408 1 303 . 1 . 1 30 30 GLU HG3 H 1 2.373 0.001 . 2 . . . . . 30 GLU HG3 . 51408 1 304 . 1 . 1 30 30 GLU CA C 13 57.274 0.000 . 1 . . . . . 30 GLU CA . 51408 1 305 . 1 . 1 30 30 GLU CB C 13 29.657 0.024 . 1 . . . . . 30 GLU CB . 51408 1 306 . 1 . 1 30 30 GLU CG C 13 35.742 0.006 . 1 . . . . . 30 GLU CG . 51408 1 307 . 1 . 1 31 31 SER H H 1 7.986 0.001 . 1 . . . . . 31 SER H . 51408 1 308 . 1 . 1 31 31 SER HA H 1 4.443 0.003 . 1 . . . . . 31 SER HA . 51408 1 309 . 1 . 1 31 31 SER HB2 H 1 3.891 0.003 . 2 . . . . . 31 SER HB2 . 51408 1 310 . 1 . 1 31 31 SER HB3 H 1 3.939 0.003 . 2 . . . . . 31 SER HB3 . 51408 1 311 . 1 . 1 31 31 SER CA C 13 58.493 0.000 . 1 . . . . . 31 SER CA . 51408 1 312 . 1 . 1 31 31 SER CB C 13 63.977 0.020 . 1 . . . . . 31 SER CB . 51408 1 313 . 1 . 1 32 32 ALA H H 1 8.025 0.000 . 1 . . . . . 32 ALA H . 51408 1 314 . 1 . 1 32 32 ALA HA H 1 4.364 0.002 . 1 . . . . . 32 ALA HA . 51408 1 315 . 1 . 1 32 32 ALA HB1 H 1 1.418 0.002 . 1 . . . . . 32 ALA HB# . 51408 1 316 . 1 . 1 32 32 ALA HB2 H 1 1.418 0.002 . 1 . . . . . 32 ALA HB# . 51408 1 317 . 1 . 1 32 32 ALA HB3 H 1 1.418 0.002 . 1 . . . . . 32 ALA HB# . 51408 1 318 . 1 . 1 32 32 ALA CA C 13 52.371 0.000 . 1 . . . . . 32 ALA CA . 51408 1 319 . 1 . 1 32 32 ALA CB C 13 19.224 0.000 . 1 . . . . . 32 ALA CB . 51408 1 320 . 1 . 1 33 33 ASP H H 1 8.088 0.002 . 1 . . . . . 33 ASP H . 51408 1 321 . 1 . 1 33 33 ASP HA H 1 4.901 0.002 . 1 . . . . . 33 ASP HA . 51408 1 322 . 1 . 1 33 33 ASP HB2 H 1 2.599 0.003 . 2 . . . . . 33 ASP HB2 . 51408 1 323 . 1 . 1 33 33 ASP HB3 H 1 2.840 0.003 . 2 . . . . . 33 ASP HB3 . 51408 1 324 . 1 . 1 33 33 ASP CA C 13 51.953 0.000 . 1 . . . . . 33 ASP CA . 51408 1 325 . 1 . 1 33 33 ASP CB C 13 41.373 0.003 . 1 . . . . . 33 ASP CB . 51408 1 326 . 1 . 1 34 34 PRO HA H 1 4.426 0.004 . 1 . . . . . 34 PRO HA . 51408 1 327 . 1 . 1 34 34 PRO HB2 H 1 2.008 0.000 . 2 . . . . . 34 PRO HB2 . 51408 1 328 . 1 . 1 34 34 PRO HB3 H 1 2.329 0.002 . 2 . . . . . 34 PRO HB3 . 51408 1 329 . 1 . 1 34 34 PRO HG2 H 1 2.046 0.003 . 2 . . . . . 34 PRO HG2 . 51408 1 330 . 1 . 1 34 34 PRO HG3 H 1 2.046 0.003 . 2 . . . . . 34 PRO HG3 . 51408 1 331 . 1 . 1 34 34 PRO HD2 H 1 3.908 0.003 . 2 . . . . . 34 PRO HD2 . 51408 1 332 . 1 . 1 34 34 PRO HD3 H 1 3.908 0.003 . 2 . . . . . 34 PRO HD3 . 51408 1 333 . 1 . 1 34 34 PRO CA C 13 64.077 0.000 . 1 . . . . . 34 PRO CA . 51408 1 334 . 1 . 1 34 34 PRO CB C 13 32.033 0.016 . 1 . . . . . 34 PRO CB . 51408 1 335 . 1 . 1 34 34 PRO CG C 13 27.131 0.000 . 1 . . . . . 34 PRO CG . 51408 1 336 . 1 . 1 34 34 PRO CD C 13 50.810 0.000 . 1 . . . . . 34 PRO CD . 51408 1 337 . 1 . 1 35 35 GLU H H 1 8.387 0.001 . 1 . . . . . 35 GLU H . 51408 1 338 . 1 . 1 35 35 GLU HA H 1 4.270 0.003 . 1 . . . . . 35 GLU HA . 51408 1 339 . 1 . 1 35 35 GLU HB2 H 1 2.003 0.001 . 2 . . . . . 35 GLU HB2 . 51408 1 340 . 1 . 1 35 35 GLU HB3 H 1 2.176 0.001 . 2 . . . . . 35 GLU HB3 . 51408 1 341 . 1 . 1 35 35 GLU HG2 H 1 2.284 0.001 . 2 . . . . . 35 GLU HG2 . 51408 1 342 . 1 . 1 35 35 GLU HG3 H 1 2.342 0.003 . 2 . . . . . 35 GLU HG3 . 51408 1 343 . 1 . 1 35 35 GLU CA C 13 57.274 0.000 . 1 . . . . . 35 GLU CA . 51408 1 344 . 1 . 1 35 35 GLU CB C 13 29.840 0.004 . 1 . . . . . 35 GLU CB . 51408 1 345 . 1 . 1 35 35 GLU CG C 13 36.250 0.003 . 1 . . . . . 35 GLU CG . 51408 1 346 . 1 . 1 36 36 NH2 HN1 H 1 6.974 0.000 . 2 . . . . . 36 NH2 HN1 . 51408 1 347 . 1 . 1 36 36 NH2 HN2 H 1 7.332 0.001 . 2 . . . . . 36 NH2 HN2 . 51408 1 stop_ save_