data_51388 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51388 _Entry.Title ; 1H and 13C chemical shifts for a peptide encompassing residues 2-19 of the human formin INF2 in 30% TFE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-04-06 _Entry.Accession_date 2022-04-06 _Entry.Last_release_date 2022-04-06 _Entry.Original_release_date 2022-04-06 _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 51388 2 Laura Comas . . . 0000-0002-3843-1231 51388 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51388 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 51388 '1H chemical shifts' 135 51388 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 . 51388 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51389 'a peptide encompassing residues 2-19 of the human formin INF2 in aqueous solution' 51388 BMRB 51407 'Chemical shifts for a peptide encompassing residues 2-36 of the human formin INF2 in aqueous solution' 51388 BMRB 51408 'chemical shifts for a peptide encompassing residues 2-36 of the human formin INF2 in 30% TFE' 51388 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51388 _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 . . . . 51388 1 2 Laura Comas . . . . 51388 1 3 Armando Rubio-Ramos . . . . 51388 1 4 Javier Casares-Arias . . . . 51388 1 5 Laura Fernandez-Martin . . . . 51388 1 6 David Pantoja-Uceda . . . . 51388 1 7 'M. Teresa' Martin . . . . 51388 1 8 Leonor Kremer . . . . 51388 1 9 'M. Angeles' Jimenez . . . . 51388 1 10 Isabel Correas . . . . 51388 1 11 Miguel Alonso . A. . . 51388 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'formins, INF2, calmodulin-binding, peptide model' 51388 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51388 _Assembly.ID 1 _Assembly.Name INF2(2-19) _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 1998.38 _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(2-19) 1 $entity_1 . . yes native no no . . . 51388 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51388 _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 ; SVKEGAQRKWAALKEKLGX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Sequence is numbered from 1 to 19 Residues 1-18 correspond to residues 2-19 of human INF2 protein Residue 19 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 19 _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 1998.38 _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' . . . . . . . . . . . . . . 51388 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' 51388 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 . 51388 1 2 . VAL . 51388 1 3 . LYS . 51388 1 4 . GLU . 51388 1 5 . GLY . 51388 1 6 . ALA . 51388 1 7 . GLN . 51388 1 8 . ARG . 51388 1 9 . LYS . 51388 1 10 . TRP . 51388 1 11 . ALA . 51388 1 12 . ALA . 51388 1 13 . LEU . 51388 1 14 . LYS . 51388 1 15 . GLU . 51388 1 16 . LYS . 51388 1 17 . LEU . 51388 1 18 . GLY . 51388 1 19 . NH2 . 51388 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 51388 1 . VAL 2 2 51388 1 . LYS 3 3 51388 1 . GLU 4 4 51388 1 . GLY 5 5 51388 1 . ALA 6 6 51388 1 . GLN 7 7 51388 1 . ARG 8 8 51388 1 . LYS 9 9 51388 1 . TRP 10 10 51388 1 . ALA 11 11 51388 1 . ALA 12 12 51388 1 . LEU 13 13 51388 1 . LYS 14 14 51388 1 . GLU 15 15 51388 1 . LYS 16 16 51388 1 . LEU 17 17 51388 1 . GLY 18 18 51388 1 . NH2 19 19 51388 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 51388 _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 . . . . . . . . . . . . . 51388 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 51388 _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' . . . . . . . . . . . . . . . . 51388 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 51388 _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 51388 NH2 N SMILES ACDLabs 10.04 51388 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 51388 NH2 [NH2] SMILES CACTVS 3.341 51388 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 51388 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 51388 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51388 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 51388 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 . 51388 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 51388 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 51388 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 . 51388 NH2 2 . SING N HN2 N N 2 . 51388 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51388 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system trifluoroethanol/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(2-19) 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 51388 1 2 D2O [U-2H] . . . . . . 7 . . '% v/v' . . . . 51388 1 3 H2O 'natural abundance' . . . . . . 63 . . '% v/v' . . . . 51388 1 4 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 51388 1 5 TFE '[U-98% 2H]' . . . . . . 30 . . '% v/v' . . . . 51388 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 51388 _Sample_condition_list.ID 1 _Sample_condition_list.Name TFE _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 51388 1 pressure 1 . atm 51388 1 temperature 298 . K 51388 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51388 _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 . 51388 1 processing . 51388 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51388 _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' . 51388 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 51388 _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 51388 _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 . . . . . . . . . . . . . . . . . 51388 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51388 1 3 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51388 1 4 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51388 1 5 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51388 1 6 '2D DQF-COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51388 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 51388 _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 . . . . . 51388 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51388 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 51388 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CB1_dpc _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' . . . 51388 1 3 '2D 1H-1H NOESY' . . . 51388 1 4 '2D 1H-13C HSQC aliphatic' . . . 51388 1 5 '2D 1H-13C HSQC aromatic' . . . 51388 1 6 '2D DQF-COSY' . . . 51388 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 . . 51388 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 4.298 0.003 . 1 . . . . . 1 SER HA . 51388 1 2 . 1 . 1 1 1 SER HB2 H 1 4.109 0.002 . 2 . . . . . 1 SER HB2 . 51388 1 3 . 1 . 1 1 1 SER HB3 H 1 4.199 0.006 . 2 . . . . . 1 SER HB3 . 51388 1 4 . 1 . 1 1 1 SER CA C 13 56.134 0.000 . 1 . . . . . 1 SER CA . 51388 1 5 . 1 . 1 1 1 SER CB C 13 63.731 0.002 . 1 . . . . . 1 SER CB . 51388 1 6 . 1 . 1 2 2 VAL HA H 1 4.146 0.001 . 1 . . . . . 2 VAL HA . 51388 1 7 . 1 . 1 2 2 VAL HB H 1 2.186 0.001 . 1 . . . . . 2 VAL HB . 51388 1 8 . 1 . 1 2 2 VAL HG11 H 1 1.034 0.003 . 2 . . . . . 2 VAL QG1 . 51388 1 9 . 1 . 1 2 2 VAL HG12 H 1 1.034 0.003 . 2 . . . . . 2 VAL QG1 . 51388 1 10 . 1 . 1 2 2 VAL HG13 H 1 1.034 0.003 . 2 . . . . . 2 VAL QG1 . 51388 1 11 . 1 . 1 2 2 VAL HG21 H 1 1.059 0.002 . 2 . . . . . 2 VAL QG2 . 51388 1 12 . 1 . 1 2 2 VAL HG22 H 1 1.059 0.002 . 2 . . . . . 2 VAL QG2 . 51388 1 13 . 1 . 1 2 2 VAL HG23 H 1 1.059 0.002 . 2 . . . . . 2 VAL QG2 . 51388 1 14 . 1 . 1 2 2 VAL CA C 13 64.018 0.000 . 1 . . . . . 2 VAL CA . 51388 1 15 . 1 . 1 2 2 VAL CB C 13 32.416 0.000 . 1 . . . . . 2 VAL CB . 51388 1 16 . 1 . 1 2 2 VAL CG1 C 13 20.786 0.000 . 1 . . . . . 2 VAL CG1 . 51388 1 17 . 1 . 1 2 2 VAL CG2 C 13 20.572 0.000 . 1 . . . . . 2 VAL CG2 . 51388 1 18 . 1 . 1 3 3 LYS H H 1 8.259 0.001 . 1 . . . . . 3 LYS H . 51388 1 19 . 1 . 1 3 3 LYS HA H 1 4.225 0.004 . 1 . . . . . 3 LYS HA . 51388 1 20 . 1 . 1 3 3 LYS HB2 H 1 1.859 0.004 . 2 . . . . . 3 LYS HB2 . 51388 1 21 . 1 . 1 3 3 LYS HB3 H 1 1.859 0.004 . 2 . . . . . 3 LYS HB3 . 51388 1 22 . 1 . 1 3 3 LYS HG2 H 1 1.464 0.003 . 2 . . . . . 3 LYS HG2 . 51388 1 23 . 1 . 1 3 3 LYS HG3 H 1 1.525 0.001 . 2 . . . . . 3 LYS HG3 . 51388 1 24 . 1 . 1 3 3 LYS HD2 H 1 1.737 0.001 . 2 . . . . . 3 LYS HD2 . 51388 1 25 . 1 . 1 3 3 LYS HD3 H 1 1.737 0.001 . 2 . . . . . 3 LYS HD3 . 51388 1 26 . 1 . 1 3 3 LYS HE2 H 1 3.025 0.003 . 2 . . . . . 3 LYS HE2 . 51388 1 27 . 1 . 1 3 3 LYS HE3 H 1 3.025 0.003 . 2 . . . . . 3 LYS HE3 . 51388 1 28 . 1 . 1 3 3 LYS CA C 13 57.995 0.000 . 1 . . . . . 3 LYS CA . 51388 1 29 . 1 . 1 3 3 LYS CB C 13 32.695 0.000 . 1 . . . . . 3 LYS CB . 51388 1 30 . 1 . 1 3 3 LYS CG C 13 25.001 0.014 . 1 . . . . . 3 LYS CG . 51388 1 31 . 1 . 1 3 3 LYS CD C 13 29.207 0.000 . 1 . . . . . 3 LYS CD . 51388 1 32 . 1 . 1 3 3 LYS CE C 13 42.125 0.000 . 1 . . . . . 3 LYS CE . 51388 1 33 . 1 . 1 4 4 GLU H H 1 8.179 0.001 . 1 . . . . . 4 GLU H . 51388 1 34 . 1 . 1 4 4 GLU HA H 1 4.228 0.002 . 1 . . . . . 4 GLU HA . 51388 1 35 . 1 . 1 4 4 GLU HB2 H 1 2.118 0.004 . 2 . . . . . 4 GLU HB2 . 51388 1 36 . 1 . 1 4 4 GLU HB3 H 1 2.118 0.004 . 2 . . . . . 4 GLU HB3 . 51388 1 37 . 1 . 1 4 4 GLU HG2 H 1 2.366 0.003 . 2 . . . . . 4 GLU HG2 . 51388 1 38 . 1 . 1 4 4 GLU HG3 H 1 2.366 0.003 . 2 . . . . . 4 GLU HG3 . 51388 1 39 . 1 . 1 4 4 GLU CA C 13 58.523 0.000 . 1 . . . . . 4 GLU CA . 51388 1 40 . 1 . 1 4 4 GLU CB C 13 29.751 0.000 . 1 . . . . . 4 GLU CB . 51388 1 41 . 1 . 1 4 4 GLU CG C 13 36.511 0.000 . 1 . . . . . 4 GLU CG . 51388 1 42 . 1 . 1 5 5 GLY H H 1 8.309 0.001 . 1 . . . . . 5 GLY H . 51388 1 43 . 1 . 1 5 5 GLY HA2 H 1 3.947 0.003 . 2 . . . . . 5 GLY HA2 . 51388 1 44 . 1 . 1 5 5 GLY HA3 H 1 4.014 0.003 . 2 . . . . . 5 GLY HA3 . 51388 1 45 . 1 . 1 5 5 GLY CA C 13 46.517 0.001 . 1 . . . . . 5 GLY CA . 51388 1 46 . 1 . 1 6 6 ALA H H 1 8.218 0.001 . 1 . . . . . 6 ALA H . 51388 1 47 . 1 . 1 6 6 ALA HA H 1 4.199 0.002 . 1 . . . . . 6 ALA HA . 51388 1 48 . 1 . 1 6 6 ALA HB1 H 1 1.496 0.003 . 1 . . . . . 6 ALA HB# . 51388 1 49 . 1 . 1 6 6 ALA HB2 H 1 1.496 0.003 . 1 . . . . . 6 ALA HB# . 51388 1 50 . 1 . 1 6 6 ALA HB3 H 1 1.496 0.003 . 1 . . . . . 6 ALA HB# . 51388 1 51 . 1 . 1 6 6 ALA CA C 13 54.690 0.000 . 1 . . . . . 6 ALA CA . 51388 1 52 . 1 . 1 6 6 ALA CB C 13 18.187 0.000 . 1 . . . . . 6 ALA CB . 51388 1 53 . 1 . 1 7 7 GLN H H 1 8.270 0.002 . 1 . . . . . 7 GLN H . 51388 1 54 . 1 . 1 7 7 GLN HA H 1 4.193 0.002 . 1 . . . . . 7 GLN HA . 51388 1 55 . 1 . 1 7 7 GLN HB2 H 1 2.233 0.004 . 2 . . . . . 7 GLN HB2 . 51388 1 56 . 1 . 1 7 7 GLN HB3 H 1 2.233 0.004 . 2 . . . . . 7 GLN HB3 . 51388 1 57 . 1 . 1 7 7 GLN HG2 H 1 2.471 0.003 . 2 . . . . . 7 GLN HG2 . 51388 1 58 . 1 . 1 7 7 GLN HG3 H 1 2.556 0.004 . 2 . . . . . 7 GLN HG3 . 51388 1 59 . 1 . 1 7 7 GLN HE21 H 1 6.777 0.000 . 2 . . . . . 7 GLN HE21 . 51388 1 60 . 1 . 1 7 7 GLN HE22 H 1 7.294 0.001 . 2 . . . . . 7 GLN HE22 . 51388 1 61 . 1 . 1 7 7 GLN CA C 13 58.841 0.000 . 1 . . . . . 7 GLN CA . 51388 1 62 . 1 . 1 7 7 GLN CB C 13 28.446 0.000 . 1 . . . . . 7 GLN CB . 51388 1 63 . 1 . 1 7 7 GLN CG C 13 34.132 0.003 . 1 . . . . . 7 GLN CG . 51388 1 64 . 1 . 1 8 8 ARG H H 1 8.082 0.002 . 1 . . . . . 8 ARG H . 51388 1 65 . 1 . 1 8 8 ARG HA H 1 4.177 0.002 . 1 . . . . . 8 ARG HA . 51388 1 66 . 1 . 1 8 8 ARG HB2 H 1 1.950 0.003 . 2 . . . . . 8 ARG HB2 . 51388 1 67 . 1 . 1 8 8 ARG HB3 H 1 1.950 0.003 . 2 . . . . . 8 ARG HB3 . 51388 1 68 . 1 . 1 8 8 ARG HG2 H 1 1.733 0.002 . 2 . . . . . 8 ARG HG2 . 51388 1 69 . 1 . 1 8 8 ARG HG3 H 1 1.849 0.004 . 2 . . . . . 8 ARG HG3 . 51388 1 70 . 1 . 1 8 8 ARG HD2 H 1 3.245 0.003 . 2 . . . . . 8 ARG HD2 . 51388 1 71 . 1 . 1 8 8 ARG HD3 H 1 3.245 0.003 . 2 . . . . . 8 ARG HD3 . 51388 1 72 . 1 . 1 8 8 ARG HE H 1 7.372 0.003 . 1 . . . . . 8 ARG HE . 51388 1 73 . 1 . 1 8 8 ARG CA C 13 58.832 0.000 . 1 . . . . . 8 ARG CA . 51388 1 74 . 1 . 1 8 8 ARG CB C 13 29.984 0.000 . 1 . . . . . 8 ARG CB . 51388 1 75 . 1 . 1 8 8 ARG CG C 13 27.639 0.003 . 1 . . . . . 8 ARG CG . 51388 1 76 . 1 . 1 8 8 ARG CD C 13 43.252 0.000 . 1 . . . . . 8 ARG CD . 51388 1 77 . 1 . 1 9 9 LYS H H 1 7.940 0.001 . 1 . . . . . 9 LYS H . 51388 1 78 . 1 . 1 9 9 LYS HA H 1 4.104 0.002 . 1 . . . . . 9 LYS HA . 51388 1 79 . 1 . 1 9 9 LYS HB2 H 1 1.890 0.003 . 2 . . . . . 9 LYS HB2 . 51388 1 80 . 1 . 1 9 9 LYS HB3 H 1 1.890 0.003 . 2 . . . . . 9 LYS HB3 . 51388 1 81 . 1 . 1 9 9 LYS HG2 H 1 1.335 0.003 . 2 . . . . . 9 LYS HG2 . 51388 1 82 . 1 . 1 9 9 LYS HG3 H 1 1.485 0.003 . 2 . . . . . 9 LYS HG3 . 51388 1 83 . 1 . 1 9 9 LYS HD2 H 1 1.648 0.001 . 2 . . . . . 9 LYS HD2 . 51388 1 84 . 1 . 1 9 9 LYS HD3 H 1 1.648 0.001 . 2 . . . . . 9 LYS HD3 . 51388 1 85 . 1 . 1 9 9 LYS HE2 H 1 2.892 0.004 . 2 . . . . . 9 LYS HE2 . 51388 1 86 . 1 . 1 9 9 LYS HE3 H 1 2.892 0.004 . 2 . . . . . 9 LYS HE3 . 51388 1 87 . 1 . 1 9 9 LYS CA C 13 59.312 0.000 . 1 . . . . . 9 LYS CA . 51388 1 88 . 1 . 1 9 9 LYS CB C 13 32.159 0.000 . 1 . . . . . 9 LYS CB . 51388 1 89 . 1 . 1 9 9 LYS CG C 13 25.019 0.009 . 1 . . . . . 9 LYS CG . 51388 1 90 . 1 . 1 9 9 LYS CD C 13 29.286 0.000 . 1 . . . . . 9 LYS CD . 51388 1 91 . 1 . 1 9 9 LYS CE C 13 42.060 0.000 . 1 . . . . . 9 LYS CE . 51388 1 92 . 1 . 1 10 10 TRP H H 1 8.129 0.002 . 1 . . . . . 10 TRP H . 51388 1 93 . 1 . 1 10 10 TRP HA H 1 4.550 0.001 . 1 . . . . . 10 TRP HA . 51388 1 94 . 1 . 1 10 10 TRP HB2 H 1 3.371 0.003 . 2 . . . . . 10 TRP HB2 . 51388 1 95 . 1 . 1 10 10 TRP HB3 H 1 3.433 0.004 . 2 . . . . . 10 TRP HB3 . 51388 1 96 . 1 . 1 10 10 TRP HD1 H 1 7.224 0.003 . 1 . . . . . 10 TRP HD1 . 51388 1 97 . 1 . 1 10 10 TRP HE1 H 1 9.877 0.002 . 1 . . . . . 10 TRP HE1 . 51388 1 98 . 1 . 1 10 10 TRP HE3 H 1 7.633 0.003 . 1 . . . . . 10 TRP HE3 . 51388 1 99 . 1 . 1 10 10 TRP HZ2 H 1 7.467 0.002 . 1 . . . . . 10 TRP HZ2 . 51388 1 100 . 1 . 1 10 10 TRP HZ3 H 1 7.094 0.004 . 1 . . . . . 10 TRP HZ3 . 51388 1 101 . 1 . 1 10 10 TRP HH2 H 1 7.200 0.002 . 1 . . . . . 10 TRP HH2 . 51388 1 102 . 1 . 1 10 10 TRP CA C 13 59.704 0.000 . 1 . . . . . 10 TRP CA . 51388 1 103 . 1 . 1 10 10 TRP CB C 13 29.190 0.012 . 1 . . . . . 10 TRP CB . 51388 1 104 . 1 . 1 10 10 TRP CD1 C 13 126.631 0.000 . 1 . . . . . 10 TRP CD1 . 51388 1 105 . 1 . 1 10 10 TRP CE3 C 13 120.911 0.000 . 1 . . . . . 10 TRP CE3 . 51388 1 106 . 1 . 1 10 10 TRP CZ2 C 13 114.198 0.000 . 1 . . . . . 10 TRP CZ2 . 51388 1 107 . 1 . 1 10 10 TRP CZ3 C 13 121.661 0.000 . 1 . . . . . 10 TRP CZ3 . 51388 1 108 . 1 . 1 10 10 TRP CH2 C 13 124.311 0.000 . 1 . . . . . 10 TRP CH2 . 51388 1 109 . 1 . 1 11 11 ALA H H 1 8.181 0.001 . 1 . . . . . 11 ALA H . 51388 1 110 . 1 . 1 11 11 ALA HA H 1 3.956 0.001 . 1 . . . . . 11 ALA HA . 51388 1 111 . 1 . 1 11 11 ALA HB1 H 1 1.562 0.003 . 1 . . . . . 11 ALA HB# . 51388 1 112 . 1 . 1 11 11 ALA HB2 H 1 1.562 0.003 . 1 . . . . . 11 ALA HB# . 51388 1 113 . 1 . 1 11 11 ALA HB3 H 1 1.562 0.003 . 1 . . . . . 11 ALA HB# . 51388 1 114 . 1 . 1 11 11 ALA CA C 13 55.199 0.000 . 1 . . . . . 11 ALA CA . 51388 1 115 . 1 . 1 11 11 ALA CB C 13 17.948 0.000 . 1 . . . . . 11 ALA CB . 51388 1 116 . 1 . 1 12 12 ALA H H 1 7.895 0.003 . 1 . . . . . 12 ALA H . 51388 1 117 . 1 . 1 12 12 ALA HA H 1 4.193 0.002 . 1 . . . . . 12 ALA HA . 51388 1 118 . 1 . 1 12 12 ALA HB1 H 1 1.543 0.003 . 1 . . . . . 12 ALA HB# . 51388 1 119 . 1 . 1 12 12 ALA HB2 H 1 1.543 0.003 . 1 . . . . . 12 ALA HB# . 51388 1 120 . 1 . 1 12 12 ALA HB3 H 1 1.543 0.003 . 1 . . . . . 12 ALA HB# . 51388 1 121 . 1 . 1 12 12 ALA CA C 13 54.684 0.000 . 1 . . . . . 12 ALA CA . 51388 1 122 . 1 . 1 12 12 ALA CB C 13 17.995 0.000 . 1 . . . . . 12 ALA CB . 51388 1 123 . 1 . 1 13 13 LEU H H 1 8.046 0.001 . 1 . . . . . 13 LEU H . 51388 1 124 . 1 . 1 13 13 LEU HA H 1 4.112 0.002 . 1 . . . . . 13 LEU HA . 51388 1 125 . 1 . 1 13 13 LEU HB2 H 1 1.741 0.008 . 2 . . . . . 13 LEU HB2 . 51388 1 126 . 1 . 1 13 13 LEU HB3 H 1 1.772 0.002 . 2 . . . . . 13 LEU HB3 . 51388 1 127 . 1 . 1 13 13 LEU HG H 1 1.718 0.003 . 1 . . . . . 13 LEU HG . 51388 1 128 . 1 . 1 13 13 LEU HD11 H 1 0.915 0.003 . 2 . . . . . 13 LEU QD1 . 51388 1 129 . 1 . 1 13 13 LEU HD12 H 1 0.915 0.003 . 2 . . . . . 13 LEU QD1 . 51388 1 130 . 1 . 1 13 13 LEU HD13 H 1 0.915 0.003 . 2 . . . . . 13 LEU QD1 . 51388 1 131 . 1 . 1 13 13 LEU HD21 H 1 0.899 0.004 . 2 . . . . . 13 LEU QD2 . 51388 1 132 . 1 . 1 13 13 LEU HD22 H 1 0.899 0.004 . 2 . . . . . 13 LEU QD2 . 51388 1 133 . 1 . 1 13 13 LEU HD23 H 1 0.899 0.004 . 2 . . . . . 13 LEU QD2 . 51388 1 134 . 1 . 1 13 13 LEU CA C 13 57.775 0.000 . 1 . . . . . 13 LEU CA . 51388 1 135 . 1 . 1 13 13 LEU CB C 13 41.849 0.000 . 1 . . . . . 13 LEU CB . 51388 1 136 . 1 . 1 13 13 LEU CG C 13 26.912 0.000 . 1 . . . . . 13 LEU CG . 51388 1 137 . 1 . 1 13 13 LEU CD1 C 13 23.730 0.000 . 1 . . . . . 13 LEU CD1 . 51388 1 138 . 1 . 1 13 13 LEU CD2 C 13 24.771 0.000 . 1 . . . . . 13 LEU CD2 . 51388 1 139 . 1 . 1 14 14 LYS H H 1 8.226 0.002 . 1 . . . . . 14 LYS H . 51388 1 140 . 1 . 1 14 14 LYS HA H 1 3.799 0.002 . 1 . . . . . 14 LYS HA . 51388 1 141 . 1 . 1 14 14 LYS HB2 H 1 1.619 0.005 . 2 . . . . . 14 LYS HB2 . 51388 1 142 . 1 . 1 14 14 LYS HB3 H 1 1.682 0.005 . 2 . . . . . 14 LYS HB3 . 51388 1 143 . 1 . 1 14 14 LYS HG2 H 1 1.275 0.004 . 2 . . . . . 14 LYS HG2 . 51388 1 144 . 1 . 1 14 14 LYS HG3 H 1 1.316 0.001 . 2 . . . . . 14 LYS HG3 . 51388 1 145 . 1 . 1 14 14 LYS HD2 H 1 1.541 0.000 . 2 . . . . . 14 LYS HD2 . 51388 1 146 . 1 . 1 14 14 LYS HD3 H 1 1.579 0.000 . 2 . . . . . 14 LYS HD3 . 51388 1 147 . 1 . 1 14 14 LYS HE2 H 1 2.859 0.002 . 2 . . . . . 14 LYS HE2 . 51388 1 148 . 1 . 1 14 14 LYS HE3 H 1 2.912 0.001 . 2 . . . . . 14 LYS HE3 . 51388 1 149 . 1 . 1 14 14 LYS CA C 13 59.453 0.000 . 1 . . . . . 14 LYS CA . 51388 1 150 . 1 . 1 14 14 LYS CB C 13 31.775 0.002 . 1 . . . . . 14 LYS CB . 51388 1 151 . 1 . 1 14 14 LYS CG C 13 24.608 0.003 . 1 . . . . . 14 LYS CG . 51388 1 152 . 1 . 1 14 14 LYS CD C 13 29.161 0.006 . 1 . . . . . 14 LYS CD . 51388 1 153 . 1 . 1 14 14 LYS CE C 13 42.024 0.006 . 1 . . . . . 14 LYS CE . 51388 1 154 . 1 . 1 15 15 GLU H H 1 7.838 0.002 . 1 . . . . . 15 GLU H . 51388 1 155 . 1 . 1 15 15 GLU HA H 1 4.080 0.003 . 1 . . . . . 15 GLU HA . 51388 1 156 . 1 . 1 15 15 GLU HB2 H 1 2.160 0.003 . 2 . . . . . 15 GLU HB2 . 51388 1 157 . 1 . 1 15 15 GLU HB3 H 1 2.160 0.003 . 2 . . . . . 15 GLU HB3 . 51388 1 158 . 1 . 1 15 15 GLU HG2 H 1 2.322 0.003 . 2 . . . . . 15 GLU HG2 . 51388 1 159 . 1 . 1 15 15 GLU HG3 H 1 2.428 0.004 . 2 . . . . . 15 GLU HG3 . 51388 1 160 . 1 . 1 15 15 GLU CA C 13 58.732 0.000 . 1 . . . . . 15 GLU CA . 51388 1 161 . 1 . 1 15 15 GLU CB C 13 29.462 0.000 . 1 . . . . . 15 GLU CB . 51388 1 162 . 1 . 1 15 15 GLU CG C 13 35.838 0.003 . 1 . . . . . 15 GLU CG . 51388 1 163 . 1 . 1 16 16 LYS H H 1 7.882 0.003 . 1 . . . . . 16 LYS H . 51388 1 164 . 1 . 1 16 16 LYS HA H 1 4.210 0.005 . 1 . . . . . 16 LYS HA . 51388 1 165 . 1 . 1 16 16 LYS HB2 H 1 2.012 0.002 . 2 . . . . . 16 LYS HB2 . 51388 1 166 . 1 . 1 16 16 LYS HB3 H 1 2.012 0.002 . 2 . . . . . 16 LYS HB3 . 51388 1 167 . 1 . 1 16 16 LYS HG2 H 1 1.557 0.003 . 2 . . . . . 16 LYS HG2 . 51388 1 168 . 1 . 1 16 16 LYS HG3 H 1 1.557 0.003 . 2 . . . . . 16 LYS HG3 . 51388 1 169 . 1 . 1 16 16 LYS HD2 H 1 1.716 0.002 . 2 . . . . . 16 LYS HD2 . 51388 1 170 . 1 . 1 16 16 LYS HD3 H 1 1.716 0.002 . 2 . . . . . 16 LYS HD3 . 51388 1 171 . 1 . 1 16 16 LYS HE2 H 1 3.008 0.004 . 2 . . . . . 16 LYS HE2 . 51388 1 172 . 1 . 1 16 16 LYS HE3 H 1 3.008 0.004 . 2 . . . . . 16 LYS HE3 . 51388 1 173 . 1 . 1 16 16 LYS CA C 13 58.001 0.000 . 1 . . . . . 16 LYS CA . 51388 1 174 . 1 . 1 16 16 LYS CB C 13 32.531 0.000 . 1 . . . . . 16 LYS CB . 51388 1 175 . 1 . 1 16 16 LYS CG C 13 24.705 0.000 . 1 . . . . . 16 LYS CG . 51388 1 176 . 1 . 1 16 16 LYS CD C 13 28.733 0.000 . 1 . . . . . 16 LYS CD . 51388 1 177 . 1 . 1 16 16 LYS CE C 13 42.126 0.000 . 1 . . . . . 16 LYS CE . 51388 1 178 . 1 . 1 17 17 LEU H H 1 8.256 0.001 . 1 . . . . . 17 LEU H . 51388 1 179 . 1 . 1 17 17 LEU HA H 1 4.295 0.003 . 1 . . . . . 17 LEU HA . 51388 1 180 . 1 . 1 17 17 LEU HB2 H 1 1.595 0.006 . 2 . . . . . 17 LEU HB2 . 51388 1 181 . 1 . 1 17 17 LEU HB3 H 1 1.802 0.004 . 2 . . . . . 17 LEU HB3 . 51388 1 182 . 1 . 1 17 17 LEU HG H 1 1.801 0.001 . 1 . . . . . 17 LEU HG . 51388 1 183 . 1 . 1 17 17 LEU HD11 H 1 0.886 0.004 . 2 . . . . . 17 LEU QD1 . 51388 1 184 . 1 . 1 17 17 LEU HD12 H 1 0.886 0.004 . 2 . . . . . 17 LEU QD1 . 51388 1 185 . 1 . 1 17 17 LEU HD13 H 1 0.886 0.004 . 2 . . . . . 17 LEU QD1 . 51388 1 186 . 1 . 1 17 17 LEU HD21 H 1 0.909 0.003 . 2 . . . . . 17 LEU QD2 . 51388 1 187 . 1 . 1 17 17 LEU HD22 H 1 0.909 0.003 . 2 . . . . . 17 LEU QD2 . 51388 1 188 . 1 . 1 17 17 LEU HD23 H 1 0.909 0.003 . 2 . . . . . 17 LEU QD2 . 51388 1 189 . 1 . 1 17 17 LEU CA C 13 57.306 0.000 . 1 . . . . . 17 LEU CA . 51388 1 190 . 1 . 1 17 17 LEU CB C 13 42.175 0.000 . 1 . . . . . 17 LEU CB . 51388 1 191 . 1 . 1 17 17 LEU CG C 13 26.804 0.000 . 1 . . . . . 17 LEU CG . 51388 1 192 . 1 . 1 17 17 LEU CD1 C 13 22.039 0.000 . 1 . . . . . 17 LEU CD1 . 51388 1 193 . 1 . 1 17 17 LEU CD2 C 13 23.730 0.000 . 1 . . . . . 17 LEU CD2 . 51388 1 194 . 1 . 1 18 18 GLY H H 1 7.908 0.004 . 1 . . . . . 18 GLY H . 51388 1 195 . 1 . 1 18 18 GLY HA2 H 1 3.944 0.004 . 2 . . . . . 18 GLY HA2 . 51388 1 196 . 1 . 1 18 18 GLY HA3 H 1 3.944 0.004 . 2 . . . . . 18 GLY HA3 . 51388 1 197 . 1 . 1 18 18 GLY CA C 13 45.209 0.000 . 1 . . . . . 18 GLY CA . 51388 1 198 . 1 . 1 19 19 NH2 HN1 H 1 7.056 0.001 . 2 . . . . . 19 NH2 HN1 . 51388 1 199 . 1 . 1 19 19 NH2 HN2 H 1 7.277 0.001 . 2 . . . . . 19 NH2 HN2 . 51388 1 stop_ save_