data_19923 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19923 _Entry.Title ; Backbone 1H Chemical Shift Assignments for BuIIIB[C5U,C17U,C6A,C23A] ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-04-18 _Entry.Accession_date 2014-04-18 _Entry.Last_release_date 2014-04-18 _Entry.Original_release_date 2014-04-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Brad Green . R. . . 19923 2 Min-min Zhang . . . . 19923 3 Sandeep Chhabra . . . . 19923 4 Samuel Robinson . . . . 19923 5 Michael Wilson . . . . 19923 6 Addison Redding . . . . 19923 7 Baldomero Olivera . M. . . 19923 8 Doju Yoshikami . . . . 19923 9 Grzegorz Bulaj . . . . 19923 10 Raymond Norton . S. . . 19923 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19923 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 125 19923 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 . . 2019-07-12 . original BMRB . 19923 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19923 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24814369 _Citation.Full_citation . _Citation.Title ; Interactions of disulfide-deficient selenocysteine analogs of mu-conotoxin BuIIIB with the alpha-subunit of the voltage-gated sodium channel subtype 1.3 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 281 _Citation.Journal_issue 13 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1742-4658 _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 2885 _Citation.Page_last 2898 _Citation.Year 2014 _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 Brad Green . R. . . 19923 1 2 Min-Min Zhang . . . . 19923 1 3 Sandeep Chhabra . . . . 19923 1 4 Samuel Robinson . D. . . 19923 1 5 Michael Wilson . J. . . 19923 1 6 Addison Redding . . . . 19923 1 7 Baldomero Olivera . M. . . 19923 1 8 Doju Yoshikami . . . . 19923 1 9 Grzegorz Bulaj . . . . 19923 1 10 Raymond Norton . S. . . 19923 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19923 _Assembly.ID 1 _Assembly.Name BuIIB[C5U,C17U,C6A,C23A] _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 BuIIB[C5U,C17U,C6A,C23A] 1 $BuIIIB-C5U-C17U-C6A-C23A A . yes native no no . . . 19923 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BuIIIB-C5U-C17U-C6A-C23A _Entity.Sf_category entity _Entity.Sf_framecode BuIIIB-C5U-C17U-C6A-C23A _Entity.Entry_ID 19923 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BuIIIB[C5U,C17U,C6A,C23A] _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 ; VGERXAKNGKRGCGRWXRDH SRAC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . VAL . 19923 1 2 . GLY . 19923 1 3 . GLU . 19923 1 4 . ARG . 19923 1 5 . SEC . 19923 1 6 . ALA . 19923 1 7 . LYS . 19923 1 8 . ASN . 19923 1 9 . GLY . 19923 1 10 . LYS . 19923 1 11 . ARG . 19923 1 12 . GLY . 19923 1 13 . CYS . 19923 1 14 . GLY . 19923 1 15 . ARG . 19923 1 16 . TRP . 19923 1 17 . SEC . 19923 1 18 . ARG . 19923 1 19 . ASP . 19923 1 20 . HIS . 19923 1 21 . SER . 19923 1 22 . ARG . 19923 1 23 . ALA . 19923 1 24 . CYS . 19923 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . VAL 1 1 19923 1 . GLY 2 2 19923 1 . GLU 3 3 19923 1 . ARG 4 4 19923 1 . SEC 5 5 19923 1 . ALA 6 6 19923 1 . LYS 7 7 19923 1 . ASN 8 8 19923 1 . GLY 9 9 19923 1 . LYS 10 10 19923 1 . ARG 11 11 19923 1 . GLY 12 12 19923 1 . CYS 13 13 19923 1 . GLY 14 14 19923 1 . ARG 15 15 19923 1 . TRP 16 16 19923 1 . SEC 17 17 19923 1 . ARG 18 18 19923 1 . ASP 19 19 19923 1 . HIS 20 20 19923 1 . SER 21 21 19923 1 . ARG 22 22 19923 1 . ALA 23 23 19923 1 . CYS 24 24 19923 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19923 _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 $BuIIIB-C5U-C17U-C6A-C23A . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 19923 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19923 _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 $BuIIIB-C5U-C17U-C6A-C23A . 'chemical synthesis' . . . . . . . . . . . . . . . . 19923 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEC _Chem_comp.Entry_ID 19923 _Chem_comp.ID SEC _Chem_comp.Provenance PDB _Chem_comp.Name SELENOCYSTEINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEC _Chem_comp.PDB_code SEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-01-15 _Chem_comp.Modified_date 2014-01-15 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SEC _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2 Se' _Chem_comp.Formula_weight 168.053 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 C(C(C(=O)O)N)[SeH] SMILES 'OpenEye OEToolkits' 1.5.0 19923 SEC C([C@@H](C(=O)O)N)[SeH] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19923 SEC InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 InChI InChI 1.03 19923 SEC N[C@@H](C[SeH])C(O)=O SMILES_CANONICAL CACTVS 3.341 19923 SEC N[CH](C[SeH])C(O)=O SMILES CACTVS 3.341 19923 SEC O=C(O)C(N)C[SeH] SMILES ACDLabs 10.04 19923 SEC ZKZBPNGNEQAJSX-REOHCLBHSA-N InChIKey InChI 1.03 19923 SEC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-selanyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19923 SEC 3-selanyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 19923 SEC 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 no no . . . . 38.770 . 10.663 . 52.598 . 1.619 0.473 0.727 1 . 19923 SEC CA CA CA CA . C . . R 0 . . . 1 no no . . . . 38.352 . 11.626 . 51.586 . 0.167 0.439 0.946 2 . 19923 SEC CB CB CB CB . C . . N 0 . . . 1 no no . . . . 38.574 . 11.050 . 50.186 . -0.472 -0.552 -0.026 3 . 19923 SEC SE SE SE SE . SE . . N 0 . . . 0 no no . . . . 38.291 . 12.371 . 48.883 . -0.102 0.008 -1.867 4 . 19923 SEC C C C C . C . . N 0 . . . 1 no no . . . . 36.864 . 11.874 . 51.824 . -0.116 0.008 2.362 5 . 19923 SEC O O O O . O . . N 0 . . . 1 no no . . . . 36.018 . 11.106 . 51.371 . 0.646 -0.733 2.933 6 . 19923 SEC OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 36.557 . 12.878 . 52.638 . -1.218 0.449 2.989 7 . 19923 SEC H H H 1HN . H . . N 0 . . . 1 no no . . . . 38.622 . 11.047 . 53.531 . 1.959 -0.462 0.893 8 . 19923 SEC H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 39.733 . 10.358 . 52.459 . 1.760 0.663 -0.253 9 . 19923 SEC HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.938 . 12.571 . 51.656 . -0.248 1.433 0.779 10 . 19923 SEC HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 39.578 . 10.576 . 50.086 . -0.056 -1.545 0.141 11 . 19923 SEC HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 37.946 . 10.146 . 50.004 . -1.549 -0.576 0.136 12 . 19923 SEC HE HE HE HE . H . . N 0 . . . 1 no no . . . . 38.216 . 13.716 . 49.542 . -0.869 -1.178 -2.528 13 . 19923 SEC HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 35.631 . 13.032 . 52.786 . -1.401 0.172 3.898 14 . 19923 SEC 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 CA no N 1 . 19923 SEC 2 . SING N H no N 2 . 19923 SEC 3 . SING N H2 no N 3 . 19923 SEC 4 . SING CA CB no N 4 . 19923 SEC 5 . SING CA C no N 5 . 19923 SEC 6 . SING CA HA no N 6 . 19923 SEC 7 . SING CB SE no N 7 . 19923 SEC 8 . SING CB HB2 no N 8 . 19923 SEC 9 . SING CB HB3 no N 9 . 19923 SEC 10 . SING SE HE no N 10 . 19923 SEC 11 . DOUB C O no N 11 . 19923 SEC 12 . SING C OXT no N 12 . 19923 SEC 13 . SING OXT HXT no N 13 . 19923 SEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19923 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 BuIIIB[C5U,C17U,C6A,C23A] 'natural abundance' . . 1 $BuIIIB-C5U-C17U-C6A-C23A . . 160 . . uM . . . . 19923 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19923 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19923 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 19923 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 19923 1 pressure 1 . atm 19923 1 temperature 273 . K 19923 1 stop_ save_ ############################ # Computer software used # ############################ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 19923 _Software.ID 1 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19923 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19923 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19923 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19923 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 19923 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19923 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19923 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19923 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19923 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19923 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 dioxane protons . . . . ppm 3.75 internal direct 1 . . . . . 19923 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19923 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 19923 1 2 '2D 1H-1H NOESY' . . . 19923 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 VAL HA H 1 3.841 0.002 . 1 . . . . . 1 Val HA . 19923 1 2 . 1 1 1 1 VAL HB H 1 2.198 0.006 . 1 . . . . . 1 Val HB . 19923 1 3 . 1 1 1 1 VAL HG21 H 1 1.013 0.001 . 1 . . . . . 1 Val HG21 . 19923 1 4 . 1 1 1 1 VAL HG22 H 1 1.013 0.001 . 1 . . . . . 1 Val HG22 . 19923 1 5 . 1 1 1 1 VAL HG23 H 1 1.013 0.001 . 1 . . . . . 1 Val HG23 . 19923 1 6 . 1 1 2 2 GLY H H 1 8.615 0.002 . 1 . . . . . 2 Gly H . 19923 1 7 . 1 1 2 2 GLY HA3 H 1 3.965 0.000 . 1 . . . . . 2 Gly HA3 . 19923 1 8 . 1 1 3 3 GLU H H 1 8.318 0.001 . 1 . . . . . 3 Glu H . 19923 1 9 . 1 1 3 3 GLU HA H 1 4.279 0.003 . 1 . . . . . 3 Glu HA . 19923 1 10 . 1 1 3 3 GLU HB2 H 1 1.974 0.001 . 2 . . . . . 3 Glu HB2 . 19923 1 11 . 1 1 3 3 GLU HB3 H 1 1.894 0.002 . 2 . . . . . 3 Glu HB3 . 19923 1 12 . 1 1 3 3 GLU HG3 H 1 2.306 0.001 . 1 . . . . . 3 Glu HG3 . 19923 1 13 . 1 1 4 4 ARG H H 1 8.425 0.001 . 1 . . . . . 4 Arg H . 19923 1 14 . 1 1 4 4 ARG HA H 1 4.339 0.003 . 1 . . . . . 4 Arg HA . 19923 1 15 . 1 1 4 4 ARG HB3 H 1 1.816 0.008 . 1 . . . . . 4 Arg HB3 . 19923 1 16 . 1 1 4 4 ARG HG3 H 1 1.611 0.000 . 1 . . . . . 4 Arg HG3 . 19923 1 17 . 1 1 4 4 ARG HD3 H 1 3.120 0.005 . 1 . . . . . 4 Arg HD3 . 19923 1 18 . 1 1 4 4 ARG HE H 1 7.080 0.000 . 1 . . . . . 4 Arg HE . 19923 1 19 . 1 1 5 5 SEC H H 1 8.477 0.001 . 1 . . . . . 5 Sec H . 19923 1 20 . 1 1 5 5 SEC HA H 1 4.685 0.001 . 1 . . . . . 5 Sec HA . 19923 1 21 . 1 1 5 5 SEC HB2 H 1 3.236 0.002 . 2 . . . . . 5 Sec HB2 . 19923 1 22 . 1 1 5 5 SEC HB3 H 1 3.366 0.006 . 2 . . . . . 5 Sec HB3 . 19923 1 23 . 1 1 6 6 ALA H H 1 8.231 0.002 . 1 . . . . . 6 Ala H . 19923 1 24 . 1 1 6 6 ALA HA H 1 4.348 0.000 . 1 . . . . . 6 Ala HA . 19923 1 25 . 1 1 6 6 ALA HB1 H 1 1.389 0.002 . 1 . . . . . 6 Ala HB1 . 19923 1 26 . 1 1 6 6 ALA HB2 H 1 1.389 0.002 . 1 . . . . . 6 Ala HB2 . 19923 1 27 . 1 1 6 6 ALA HB3 H 1 1.389 0.002 . 1 . . . . . 6 Ala HB3 . 19923 1 28 . 1 1 7 7 LYS H H 1 8.266 0.001 . 1 . . . . . 7 Lys H . 19923 1 29 . 1 1 7 7 LYS HA H 1 4.227 0.001 . 1 . . . . . 7 Lys HA . 19923 1 30 . 1 1 7 7 LYS HB3 H 1 1.823 0.001 . 1 . . . . . 7 Lys HB3 . 19923 1 31 . 1 1 7 7 LYS HG3 H 1 1.426 0.006 . 1 . . . . . 7 Lys HG3 . 19923 1 32 . 1 1 7 7 LYS HD3 H 1 1.666 0.003 . 1 . . . . . 7 Lys HD3 . 19923 1 33 . 1 1 7 7 LYS HE3 H 1 2.975 0.001 . 1 . . . . . 7 Lys HE3 . 19923 1 34 . 1 1 7 7 LYS HZ1 H 1 7.481 0.001 . 1 . . . . . 7 Lys HZ1 . 19923 1 35 . 1 1 7 7 LYS HZ2 H 1 7.481 0.001 . 1 . . . . . 7 Lys HZ2 . 19923 1 36 . 1 1 7 7 LYS HZ3 H 1 7.481 0.001 . 1 . . . . . 7 Lys HZ3 . 19923 1 37 . 1 1 8 8 ASN H H 1 8.273 0.001 . 1 . . . . . 8 Asn H . 19923 1 38 . 1 1 8 8 ASN HA H 1 4.711 0.003 . 1 . . . . . 8 Asn HA . 19923 1 39 . 1 1 8 8 ASN HB2 H 1 2.795 0.004 . 2 . . . . . 8 Asn HB2 . 19923 1 40 . 1 1 8 8 ASN HB3 H 1 2.835 0.001 . 2 . . . . . 8 Asn HB3 . 19923 1 41 . 1 1 8 8 ASN HD21 H 1 6.846 0.001 . 1 . . . . . 8 Asn HD21 . 19923 1 42 . 1 1 8 8 ASN HD22 H 1 7.504 0.001 . 1 . . . . . 8 Asn HD22 . 19923 1 43 . 1 1 9 9 GLY H H 1 8.257 0.004 . 1 . . . . . 9 Gly H . 19923 1 44 . 1 1 9 9 GLY HA2 H 1 3.978 0.000 . 2 . . . . . 9 Gly HA2 . 19923 1 45 . 1 1 9 9 GLY HA3 H 1 3.930 0.000 . 2 . . . . . 9 Gly HA3 . 19923 1 46 . 1 1 10 10 LYS H H 1 8.262 0.000 . 1 . . . . . 10 Lys H . 19923 1 47 . 1 1 10 10 LYS HA H 1 4.267 0.001 . 1 . . . . . 10 Lys HA . 19923 1 48 . 1 1 10 10 LYS HB3 H 1 1.824 0.000 . 1 . . . . . 10 Lys HB3 . 19923 1 49 . 1 1 10 10 LYS HG3 H 1 1.432 0.000 . 1 . . . . . 10 Lys HG3 . 19923 1 50 . 1 1 10 10 LYS HD3 H 1 1.661 0.001 . 1 . . . . . 10 Lys HD3 . 19923 1 51 . 1 1 10 10 LYS HE3 H 1 2.990 0.005 . 1 . . . . . 10 Lys HE3 . 19923 1 52 . 1 1 10 10 LYS HZ1 H 1 7.479 0.000 . 1 . . . . . 10 Lys HZ1 . 19923 1 53 . 1 1 10 10 LYS HZ2 H 1 7.479 0.000 . 1 . . . . . 10 Lys HZ2 . 19923 1 54 . 1 1 10 10 LYS HZ3 H 1 7.479 0.000 . 1 . . . . . 10 Lys HZ3 . 19923 1 55 . 1 1 11 11 ARG H H 1 8.239 0.001 . 1 . . . . . 11 Arg H . 19923 1 56 . 1 1 11 11 ARG HA H 1 4.326 0.002 . 1 . . . . . 11 Arg HA . 19923 1 57 . 1 1 11 11 ARG HB3 H 1 1.893 0.000 . 1 . . . . . 11 Arg HB3 . 19923 1 58 . 1 1 11 11 ARG HG3 H 1 1.653 0.000 . 1 . . . . . 11 Arg HG3 . 19923 1 59 . 1 1 11 11 ARG HD3 H 1 3.195 0.001 . 1 . . . . . 11 Arg HD3 . 19923 1 60 . 1 1 11 11 ARG HE H 1 7.147 0.000 . 1 . . . . . 11 Arg HE . 19923 1 61 . 1 1 12 12 GLY H H 1 8.158 0.001 . 1 . . . . . 12 Gly H . 19923 1 62 . 1 1 12 12 GLY HA3 H 1 4.001 0.000 . 1 . . . . . 12 Gly HA3 . 19923 1 63 . 1 1 13 13 CYS H H 1 8.354 0.000 . 1 . . . . . 13 Cys H . 19923 1 64 . 1 1 13 13 CYS HA H 1 4.764 0.001 . 1 . . . . . 13 Cys HA . 19923 1 65 . 1 1 13 13 CYS HB2 H 1 3.092 0.000 . 2 . . . . . 13 Cys HB2 . 19923 1 66 . 1 1 13 13 CYS HB3 H 1 3.242 0.004 . 2 . . . . . 13 Cys HB3 . 19923 1 67 . 1 1 14 14 GLY H H 1 8.372 0.000 . 1 . . . . . 14 Gly H . 19923 1 68 . 1 1 14 14 GLY HA2 H 1 3.997 0.000 . 2 . . . . . 14 Gly HA2 . 19923 1 69 . 1 1 14 14 GLY HA3 H 1 3.953 0.000 . 2 . . . . . 14 Gly HA3 . 19923 1 70 . 1 1 15 15 ARG H H 1 8.288 0.001 . 1 . . . . . 15 Arg H . 19923 1 71 . 1 1 15 15 ARG HA H 1 3.941 0.001 . 1 . . . . . 15 Arg HA . 19923 1 72 . 1 1 15 15 ARG HB2 H 1 1.566 0.005 . 2 . . . . . 15 Arg HB2 . 19923 1 73 . 1 1 15 15 ARG HB3 H 1 1.648 0.001 . 2 . . . . . 15 Arg HB3 . 19923 1 74 . 1 1 15 15 ARG HG3 H 1 1.290 0.002 . 1 . . . . . 15 Arg HG3 . 19923 1 75 . 1 1 15 15 ARG HD3 H 1 3.001 0.002 . 1 . . . . . 15 Arg HD3 . 19923 1 76 . 1 1 15 15 ARG HE H 1 7.021 0.001 . 1 . . . . . 15 Arg HE . 19923 1 77 . 1 1 16 16 TRP H H 1 8.164 0.001 . 1 . . . . . 16 Trp H . 19923 1 78 . 1 1 16 16 TRP HA H 1 4.613 0.004 . 1 . . . . . 16 Trp HA . 19923 1 79 . 1 1 16 16 TRP HB2 H 1 3.401 0.001 . 2 . . . . . 16 Trp HB2 . 19923 1 80 . 1 1 16 16 TRP HB3 H 1 3.279 0.001 . 2 . . . . . 16 Trp HB3 . 19923 1 81 . 1 1 16 16 TRP HD1 H 1 7.253 0.001 . 1 . . . . . 16 Trp HD1 . 19923 1 82 . 1 1 16 16 TRP HE1 H 1 10.070 0.000 . 1 . . . . . 16 Trp HE1 . 19923 1 83 . 1 1 16 16 TRP HE3 H 1 7.575 0.002 . 1 . . . . . 16 Trp HE3 . 19923 1 84 . 1 1 16 16 TRP HZ2 H 1 7.331 0.001 . 1 . . . . . 16 Trp HZ2 . 19923 1 85 . 1 1 16 16 TRP HZ3 H 1 7.113 0.001 . 1 . . . . . 16 Trp HZ3 . 19923 1 86 . 1 1 16 16 TRP HH2 H 1 7.157 0.000 . 1 . . . . . 16 Trp HH2 . 19923 1 87 . 1 1 17 17 SEC H H 1 8.102 0.002 . 1 . . . . . 17 Sec H . 19923 1 88 . 1 1 17 17 SEC HA H 1 4.473 0.003 . 1 . . . . . 17 Sec HA . 19923 1 89 . 1 1 17 17 SEC HB2 H 1 3.230 0.000 . 2 . . . . . 17 Sec HB2 . 19923 1 90 . 1 1 17 17 SEC HB3 H 1 3.352 0.003 . 2 . . . . . 17 Sec HB3 . 19923 1 91 . 1 1 18 18 ARG H H 1 8.318 0.001 . 1 . . . . . 18 Arg H . 19923 1 92 . 1 1 18 18 ARG HA H 1 4.167 0.004 . 1 . . . . . 18 Arg HA . 19923 1 93 . 1 1 18 18 ARG HB3 H 1 1.838 0.000 . 1 . . . . . 18 Arg HB3 . 19923 1 94 . 1 1 18 18 ARG HG2 H 1 1.836 0.001 . 2 . . . . . 18 Arg HG2 . 19923 1 95 . 1 1 18 18 ARG HG3 H 1 1.660 0.000 . 2 . . . . . 18 Arg HG3 . 19923 1 96 . 1 1 18 18 ARG HD3 H 1 3.193 0.001 . 1 . . . . . 18 Arg HD3 . 19923 1 97 . 1 1 18 18 ARG HE H 1 7.146 0.001 . 1 . . . . . 18 Arg HE . 19923 1 98 . 1 1 19 19 ASP H H 1 8.043 0.001 . 1 . . . . . 19 Asp H . 19923 1 99 . 1 1 19 19 ASP HA H 1 4.551 0.000 . 1 . . . . . 19 Asp HA . 19923 1 100 . 1 1 19 19 ASP HB3 H 1 2.635 0.001 . 1 . . . . . 19 Asp HB3 . 19923 1 101 . 1 1 20 20 HIS H H 1 8.123 0.001 . 1 . . . . . 20 His H . 19923 1 102 . 1 1 20 20 HIS HA H 1 4.572 0.001 . 1 . . . . . 20 His HA . 19923 1 103 . 1 1 20 20 HIS HB2 H 1 3.236 0.001 . 2 . . . . . 20 His HB2 . 19923 1 104 . 1 1 20 20 HIS HB3 H 1 2.685 0.002 . 2 . . . . . 20 His HB3 . 19923 1 105 . 1 1 20 20 HIS HD1 H 1 7.052 0.001 . 1 . . . . . 20 His HD1 . 19923 1 106 . 1 1 20 20 HIS HE1 H 1 8.425 0.000 . 1 . . . . . 20 His HE1 . 19923 1 107 . 1 1 21 21 SER H H 1 8.083 0.001 . 1 . . . . . 21 Ser H . 19923 1 108 . 1 1 21 21 SER HA H 1 4.494 0.001 . 1 . . . . . 21 Ser HA . 19923 1 109 . 1 1 21 21 SER HB2 H 1 3.967 0.003 . 2 . . . . . 21 Ser HB2 . 19923 1 110 . 1 1 21 21 SER HB3 H 1 3.891 0.002 . 2 . . . . . 21 Ser HB3 . 19923 1 111 . 1 1 22 22 ARG H H 1 8.437 0.000 . 1 . . . . . 22 Arg H . 19923 1 112 . 1 1 22 22 ARG HA H 1 4.311 0.000 . 1 . . . . . 22 Arg HA . 19923 1 113 . 1 1 22 22 ARG HB3 H 1 1.895 0.003 . 1 . . . . . 22 Arg HB3 . 19923 1 114 . 1 1 22 22 ARG HG3 H 1 1.643 0.002 . 1 . . . . . 22 Arg HG3 . 19923 1 115 . 1 1 22 22 ARG HD3 H 1 3.190 0.001 . 1 . . . . . 22 Arg HD3 . 19923 1 116 . 1 1 22 22 ARG HE H 1 7.147 0.000 . 1 . . . . . 22 Arg HE . 19923 1 117 . 1 1 23 23 ALA H H 1 8.182 0.002 . 1 . . . . . 23 Ala H . 19923 1 118 . 1 1 23 23 ALA HA H 1 4.279 0.003 . 1 . . . . . 23 Ala HA . 19923 1 119 . 1 1 23 23 ALA HB1 H 1 1.373 0.001 . 1 . . . . . 23 Ala HB1 . 19923 1 120 . 1 1 23 23 ALA HB2 H 1 1.373 0.001 . 1 . . . . . 23 Ala HB2 . 19923 1 121 . 1 1 23 23 ALA HB3 H 1 1.373 0.001 . 1 . . . . . 23 Ala HB3 . 19923 1 122 . 1 1 24 24 CYS H H 1 7.956 0.003 . 1 . . . . . 24 Cys H . 19923 1 123 . 1 1 24 24 CYS HA H 1 4.596 0.001 . 1 . . . . . 24 Cys HA . 19923 1 124 . 1 1 24 24 CYS HB2 H 1 3.201 0.000 . 2 . . . . . 24 Cys HB2 . 19923 1 125 . 1 1 24 24 CYS HB3 H 1 2.990 0.000 . 2 . . . . . 24 Cys HB3 . 19923 1 stop_ save_