data_19384 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19384 _Entry.Title ; mu-PIIIA-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-07-23 _Entry.Accession_date 2013-07-23 _Entry.Last_release_date 2013-08-14 _Entry.Original_release_date 2013-08-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'conotoxin mu-PIIIA-1' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Oliver Ohlenschlager . . . 19384 2 Alesia Tietze . . . 19384 3 Diana Imhof . . . 19384 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Leibniz Institute for Age Research, Jena' . 19384 2 . 'Friedrich Schiller University, Jena' . 19384 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19384 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 135 19384 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 . . 2013-08-14 2013-07-23 original author . 19384 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19385 'Conotoxin muPIIIA-2' 19384 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19384 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/anie.201107011 _Citation.PubMed_ID 22407516 _Citation.Full_citation . _Citation.Title 'Structurally diverse-conotoxin PIIIA isomers block sodium channel NaV 1.4' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 51 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4058 _Citation.Page_last 4061 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alesia Tietze . A. . 19384 1 2 Daniel Tietze . . . 19384 1 3 Oliver Ohlenschlager . A. . 19384 1 4 Enrico Leipold . . . 19384 1 5 Florian Ullrich . . . 19384 1 6 Toni Kuhl . . . 19384 1 7 Andre Mischo . . . 19384 1 8 Gert Buntkowsky . . . 19384 1 9 Matthias Gorlach . . . 19384 1 10 Stefan Heinemann . H. . 19384 1 11 Diana Imhof . . . 19384 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID conotoxin 19384 1 NMR 19384 1 'solution structure' 19384 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19384 _Assembly.ID 1 _Assembly.Name 'conotoxin muPIIIA-1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 2603.1 _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 'conotoxin muPIIIA-1' 1 $conotoxin_muPIIIA-1 A . yes native yes no . . . 19384 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . 19384 1 2 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 19384 1 3 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . 19384 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_conotoxin_muPIIIA-1 _Entity.Sf_category entity _Entity.Sf_framecode conotoxin_muPIIIA-1 _Entity.Entry_ID 19384 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name conotoxin_muPIIIA-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 ; XRLCCGFXKSCRSRQCKXHR CCX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residue 1: Pyrrolidone carboxylic acid Residues 8, 18: 4-hydroxyproline Residue 22: cysteine amide ; _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 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment mu-PIIIA-1 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2603.1 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNIPROT P58925 . "Mu-conotoxin P3.7" . . . . . . . . . . . . . . 19384 1 2 yes NCBI 110282950 . . . . . . . . . . . . . . . . 19384 1 3 no BMRB 19385 . conotoxin_muPIIIA-2 . . . . . 91.30 23 100.00 100.00 5.40e-02 . . . . 19384 1 4 no PDB 1R9I . "Nmr Solution Structure Of Piiia Toxin, Nmr, 20 Structures" . . . . . 86.96 22 100.00 100.00 2.22e-01 . . . . 19384 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Block of voltage gated sodium channels Nav1.4 (SCN4A) mu-PIIIA-1 IC50 =46.7+/-6.5 nM ; 19384 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 . PCA . 19384 1 2 . ARG . 19384 1 3 . LEU . 19384 1 4 . CYS . 19384 1 5 . CYS . 19384 1 6 . GLY . 19384 1 7 . PHE . 19384 1 8 . HYP . 19384 1 9 . LYS . 19384 1 10 . SER . 19384 1 11 . CYS . 19384 1 12 . ARG . 19384 1 13 . SER . 19384 1 14 . ARG . 19384 1 15 . GLN . 19384 1 16 . CYS . 19384 1 17 . LYS . 19384 1 18 . HYP . 19384 1 19 . HIS . 19384 1 20 . ARG . 19384 1 21 . CYS . 19384 1 22 . CYS . 19384 1 23 . NH2 . 19384 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 . PCA 1 1 19384 1 . ARG 2 2 19384 1 . LEU 3 3 19384 1 . CYS 4 4 19384 1 . CYS 5 5 19384 1 . GLY 6 6 19384 1 . PHE 7 7 19384 1 . HYP 8 8 19384 1 . LYS 9 9 19384 1 . SER 10 10 19384 1 . CYS 11 11 19384 1 . ARG 12 12 19384 1 . SER 13 13 19384 1 . ARG 14 14 19384 1 . GLN 15 15 19384 1 . CYS 16 16 19384 1 . LYS 17 17 19384 1 . HYP 18 18 19384 1 . HIS 19 19 19384 1 . ARG 20 20 19384 1 . CYS 21 21 19384 1 . CYS 22 22 19384 1 . NH2 23 23 19384 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 19384 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $conotoxin_muPIIIA-1 . 41690 organism . 'Conus purpurascens' 'Conus purpurascens' . . Eukaryota Metazoa Conus purpurascens . . . . . . . . . . . . . . . . . . . . . 19384 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 19384 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $conotoxin_muPIIIA-1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . n.a. . . . . . . 19384 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 19384 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/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 GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _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 C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 19384 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19384 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 19384 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 19384 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 19384 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 19384 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 19384 PCA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19384 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 19384 PCA 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 . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 19384 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 19384 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 19384 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 19384 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 19384 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 19384 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 19384 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 19384 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 19384 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 19384 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 19384 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 19384 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 19384 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 19384 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 19384 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 19384 PCA 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 . 19384 PCA 2 . SING N CD no N 2 . 19384 PCA 3 . SING N H no N 3 . 19384 PCA 4 . SING CA CB no N 4 . 19384 PCA 5 . SING CA C no N 5 . 19384 PCA 6 . SING CA HA no N 6 . 19384 PCA 7 . SING CB CG no N 7 . 19384 PCA 8 . SING CB HB2 no N 8 . 19384 PCA 9 . SING CB HB3 no N 9 . 19384 PCA 10 . SING CG CD no N 10 . 19384 PCA 11 . SING CG HG2 no N 11 . 19384 PCA 12 . SING CG HG3 no N 12 . 19384 PCA 13 . DOUB CD OE no N 13 . 19384 PCA 14 . DOUB C O no N 14 . 19384 PCA 15 . SING C OXT no N 15 . 19384 PCA 16 . SING OXT HXT no N 16 . 19384 PCA stop_ save_ save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 19384 _Chem_comp.ID HYP _Chem_comp.Provenance PDB _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HYP _Chem_comp.PDB_code HYP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code HYP _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/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 PRO _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HYDROXYPROLINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 19384 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19384 HYP InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 InChI InChI 1.03 19384 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 19384 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 19384 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 19384 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 19384 HYP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19384 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 19384 HYP 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 . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 19384 HYP CA CA CA CA . C . . S 0 . . . 1 no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 19384 HYP C C C C . C . . N 0 . . . 1 no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 19384 HYP O O O O . O . . N 0 . . . 1 no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 19384 HYP CB CB CB CB . C . . N 0 . . . 1 no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 19384 HYP CG CG CG CG . C . . R 0 . . . 1 no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 19384 HYP CD CD CD CD . C . . N 0 . . . 1 no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 19384 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 19384 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 19384 HYP H H H H . H . . N 0 . . . 1 no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 19384 HYP HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 19384 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 19384 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 19384 HYP HG HG HG HG . H . . N 0 . . . 1 no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 19384 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 19384 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 19384 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 19384 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 19384 HYP 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 . 19384 HYP 2 . SING N CD no N 2 . 19384 HYP 3 . SING N H no N 3 . 19384 HYP 4 . SING CA C no N 4 . 19384 HYP 5 . SING CA CB no N 5 . 19384 HYP 6 . SING CA HA no N 6 . 19384 HYP 7 . DOUB C O no N 7 . 19384 HYP 8 . SING C OXT no N 8 . 19384 HYP 9 . SING CB CG no N 9 . 19384 HYP 10 . SING CB HB2 no N 10 . 19384 HYP 11 . SING CB HB3 no N 11 . 19384 HYP 12 . SING CG CD no N 12 . 19384 HYP 13 . SING CG OD1 no N 13 . 19384 HYP 14 . SING CG HG no N 14 . 19384 HYP 15 . SING CD HD22 no N 15 . 19384 HYP 16 . SING CD HD23 no N 16 . 19384 HYP 17 . SING OD1 HD1 no N 17 . 19384 HYP 18 . SING OXT HXT no N 18 . 19384 HYP stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 19384 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 '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 19384 NH2 N SMILES ACDLabs 10.04 19384 NH2 [NH2] SMILES CACTVS 3.341 19384 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 19384 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 19384 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19384 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 19384 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 19384 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19384 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 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 19384 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 19384 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 19384 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 no N 1 . 19384 NH2 2 . SING N HN2 no N 2 . 19384 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19384 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'conotoxin muPIIIA-1' 'natural abundance' . . 1 $conotoxin_muPIIIA-1 . . 1 . . mM . . . . 19384 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19384 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19384 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 19384 _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 7 . pH 19384 1 pressure 1 . atm 19384 1 temperature 293 . K 19384 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19384 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19384 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19384 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19384 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19384 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19384 2 'data analysis' 19384 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19384 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19384 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19384 3 stop_ save_ save_OPAL _Software.Sf_category software _Software.Sf_framecode OPAL _Software.Entry_ID 19384 _Software.ID 4 _Software.Name OPAL _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Luginbuhl, Guntert, Billeter and Wuthrich' . . 19384 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19384 4 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 19384 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19384 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19384 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 750 . . . 19384 1 2 spectrometer_2 Bruker Avance . 600 . . . 19384 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 19384 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19384 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19384 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19384 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19384 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 19384 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19384 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 19384 _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 DQF-COSY' 1 $sample_1 . 19384 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . 19384 1 3 '2D 1H-13C HSQC' 1 $sample_1 . 19384 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ARG H H 1 8.350 0.025 . 1 . . . . 2 ARG H . 19384 1 2 . 1 1 2 2 ARG HA H 1 4.250 0.025 . 1 . . . . 2 ARG HA . 19384 1 3 . 1 1 2 2 ARG HB2 H 1 1.720 0.025 . 2 . . . . 2 ARG HB2 . 19384 1 4 . 1 1 2 2 ARG HB3 H 1 1.920 0.025 . 2 . . . . 2 ARG HB3 . 19384 1 5 . 1 1 2 2 ARG HG2 H 1 1.550 0.025 . 2 . . . . 2 ARG HG2 . 19384 1 6 . 1 1 2 2 ARG HG3 H 1 1.550 0.025 . 2 . . . . 2 ARG HG3 . 19384 1 7 . 1 1 2 2 ARG HD2 H 1 3.120 0.025 . 2 . . . . 2 ARG HD2 . 19384 1 8 . 1 1 2 2 ARG HD3 H 1 3.120 0.025 . 2 . . . . 2 ARG HD3 . 19384 1 9 . 1 1 2 2 ARG HE H 1 7.120 0.025 . 1 . . . . 2 ARG HE . 19384 1 10 . 1 1 3 3 LEU H H 1 8.280 0.025 . 1 . . . . 3 LEU H . 19384 1 11 . 1 1 3 3 LEU HA H 1 4.378 0.025 . 1 . . . . 3 LEU HA . 19384 1 12 . 1 1 3 3 LEU HB2 H 1 1.510 0.025 . 2 . . . . 3 LEU HB2 . 19384 1 13 . 1 1 3 3 LEU HB3 H 1 1.577 0.025 . 2 . . . . 3 LEU HB3 . 19384 1 14 . 1 1 3 3 LEU HD11 H 1 0.780 0.025 . 2 . . . . 3 LEU HD11 . 19384 1 15 . 1 1 3 3 LEU HD12 H 1 0.780 0.025 . 2 . . . . 3 LEU HD12 . 19384 1 16 . 1 1 3 3 LEU HD13 H 1 0.780 0.025 . 2 . . . . 3 LEU HD13 . 19384 1 17 . 1 1 3 3 LEU HD21 H 1 0.830 0.025 . 2 . . . . 3 LEU HD21 . 19384 1 18 . 1 1 3 3 LEU HD22 H 1 0.830 0.025 . 2 . . . . 3 LEU HD22 . 19384 1 19 . 1 1 3 3 LEU HD23 H 1 0.830 0.025 . 2 . . . . 3 LEU HD23 . 19384 1 20 . 1 1 4 4 CYS H H 1 8.470 0.025 . 1 . . . . 4 CYS H . 19384 1 21 . 1 1 4 4 CYS HA H 1 4.220 0.025 . 1 . . . . 4 CYS HA . 19384 1 22 . 1 1 4 4 CYS HB2 H 1 2.170 0.025 . 2 . . . . 4 CYS HB2 . 19384 1 23 . 1 1 4 4 CYS HB3 H 1 2.250 0.025 . 2 . . . . 4 CYS HB3 . 19384 1 24 . 1 1 5 5 CYS H H 1 8.190 0.025 . 1 . . . . 5 CYS H . 19384 1 25 . 1 1 5 5 CYS HA H 1 4.200 0.025 . 1 . . . . 5 CYS HA . 19384 1 26 . 1 1 5 5 CYS HB2 H 1 2.390 0.025 . 2 . . . . 5 CYS HB2 . 19384 1 27 . 1 1 5 5 CYS HB3 H 1 3.350 0.025 . 2 . . . . 5 CYS HB3 . 19384 1 28 . 1 1 6 6 GLY H H 1 8.510 0.025 . 1 . . . . 6 GLY H . 19384 1 29 . 1 1 6 6 GLY HA3 H 1 3.670 0.025 . 2 . . . . 6 GLY HA3 . 19384 1 30 . 1 1 6 6 GLY HA2 H 1 3.740 0.025 . 2 . . . . 6 GLY HA2 . 19384 1 31 . 1 1 7 7 PHE H H 1 7.146 0.025 . 1 . . . . 7 PHE H . 19384 1 32 . 1 1 7 7 PHE HA H 1 5.037 0.025 . 1 . . . . 7 PHE HA . 19384 1 33 . 1 1 7 7 PHE HB2 H 1 2.990 0.025 . 2 . . . . 7 PHE HB2 . 19384 1 34 . 1 1 7 7 PHE HB3 H 1 3.110 0.025 . 2 . . . . 7 PHE HB3 . 19384 1 35 . 1 1 7 7 PHE HE1 H 1 7.220 0.025 . 1 . . . . 7 PHE HE1 . 19384 1 36 . 1 1 7 7 PHE HZ H 1 7.120 0.025 . 1 . . . . 7 PHE HZ . 19384 1 37 . 1 1 7 7 PHE HE2 H 1 7.220 0.025 . 1 . . . . 7 PHE HE2 . 19384 1 38 . 1 1 8 8 HYP HA H 1 4.410 0.025 . 1 . . . . 8 HYP HA . 19384 1 39 . 1 1 8 8 HYP HB2 H 1 2.040 0.025 . 2 . . . . 8 HYP HB2 . 19384 1 40 . 1 1 8 8 HYP HB3 H 1 2.310 0.025 . 2 . . . . 8 HYP HB3 . 19384 1 41 . 1 1 8 8 HYP HG H 1 4.620 0.025 . 1 . . . . 8 HYP HG2 . 19384 1 42 . 1 1 8 8 HYP HD22 H 1 3.880 0.025 . 2 . . . . 8 HYP HD2 . 19384 1 43 . 1 1 8 8 HYP HD23 H 1 3.880 0.025 . 2 . . . . 8 HYP HD3 . 19384 1 44 . 1 1 9 9 LYS H H 1 8.770 0.025 . 1 . . . . 9 LYS H . 19384 1 45 . 1 1 9 9 LYS HA H 1 4.020 0.025 . 1 . . . . 9 LYS HA . 19384 1 46 . 1 1 9 9 LYS HB2 H 1 1.870 0.025 . 2 . . . . 9 LYS HB2 . 19384 1 47 . 1 1 9 9 LYS HB3 H 1 1.950 0.025 . 2 . . . . 9 LYS HB3 . 19384 1 48 . 1 1 9 9 LYS HG2 H 1 1.310 0.025 . 2 . . . . 9 LYS HG2 . 19384 1 49 . 1 1 9 9 LYS HG3 H 1 1.310 0.025 . 2 . . . . 9 LYS HG3 . 19384 1 50 . 1 1 9 9 LYS HD2 H 1 1.570 0.025 . 2 . . . . 9 LYS HD2 . 19384 1 51 . 1 1 9 9 LYS HD3 H 1 1.570 0.025 . 2 . . . . 9 LYS HD3 . 19384 1 52 . 1 1 9 9 LYS HE2 H 1 3.370 0.025 . 2 . . . . 9 LYS HE2 . 19384 1 53 . 1 1 9 9 LYS HE3 H 1 3.500 0.025 . 2 . . . . 9 LYS HE3 . 19384 1 54 . 1 1 9 9 LYS HZ1 H 1 7.140 0.025 . 1 . . . . 9 LYS HZ1 . 19384 1 55 . 1 1 9 9 LYS HZ3 H 1 7.140 0.025 . 1 . . . . 9 LYS HZ2 . 19384 1 56 . 1 1 9 9 LYS HZ2 H 1 7.140 0.025 . 1 . . . . 9 LYS HZ2 . 19384 1 57 . 1 1 10 10 SER H H 1 7.670 0.025 . 1 . . . . 10 SER H . 19384 1 58 . 1 1 10 10 SER HA H 1 3.770 0.025 . 1 . . . . 10 SER HA . 19384 1 59 . 1 1 10 10 SER HB2 H 1 3.250 0.025 . 2 . . . . 10 SER HB2 . 19384 1 60 . 1 1 10 10 SER HB3 H 1 3.710 0.025 . 2 . . . . 10 SER HB3 . 19384 1 61 . 1 1 11 11 CYS H H 1 8.010 0.025 . 1 . . . . 11 CYS H . 19384 1 62 . 1 1 11 11 CYS HA H 1 4.240 0.025 . 1 . . . . 11 CYS HA . 19384 1 63 . 1 1 11 11 CYS HB2 H 1 2.850 0.025 . 2 . . . . 11 CYS HB2 . 19384 1 64 . 1 1 11 11 CYS HB3 H 1 3.090 0.025 . 2 . . . . 11 CYS HB3 . 19384 1 65 . 1 1 12 12 ARG H H 1 7.540 0.025 . 1 . . . . 12 ARG H . 19384 1 66 . 1 1 12 12 ARG HA H 1 4.120 0.025 . 1 . . . . 12 ARG HA . 19384 1 67 . 1 1 12 12 ARG HB2 H 1 1.790 0.025 . 2 . . . . 12 ARG HB2 . 19384 1 68 . 1 1 12 12 ARG HB3 H 1 1.930 0.025 . 2 . . . . 12 ARG HB3 . 19384 1 69 . 1 1 12 12 ARG HG2 H 1 1.610 0.025 . 2 . . . . 12 ARG HG2 . 19384 1 70 . 1 1 12 12 ARG HG3 H 1 1.680 0.025 . 2 . . . . 12 ARG HG3 . 19384 1 71 . 1 1 12 12 ARG HD2 H 1 3.140 0.025 . 2 . . . . 12 ARG HD2 . 19384 1 72 . 1 1 12 12 ARG HD3 H 1 3.140 0.025 . 2 . . . . 12 ARG HD3 . 19384 1 73 . 1 1 12 12 ARG HE H 1 7.198 0.025 . 1 . . . . 12 ARG HE . 19384 1 74 . 1 1 13 13 SER H H 1 7.540 0.025 . 1 . . . . 13 SER H . 19384 1 75 . 1 1 13 13 SER HA H 1 4.540 0.025 . 1 . . . . 13 SER HA . 19384 1 76 . 1 1 13 13 SER HB2 H 1 3.980 0.025 . 2 . . . . 13 SER HB2 . 19384 1 77 . 1 1 13 13 SER HB3 H 1 4.100 0.025 . 2 . . . . 13 SER HB3 . 19384 1 78 . 1 1 14 14 ARG H H 1 9.120 0.025 . 1 . . . . 14 ARG H . 19384 1 79 . 1 1 14 14 ARG HA H 1 3.910 0.025 . 1 . . . . 14 ARG HA . 19384 1 80 . 1 1 14 14 ARG HB2 H 1 1.820 0.025 . 2 . . . . 14 ARG HB2 . 19384 1 81 . 1 1 14 14 ARG HB3 H 1 1.900 0.025 . 2 . . . . 14 ARG HB3 . 19384 1 82 . 1 1 14 14 ARG HG2 H 1 1.660 0.025 . 2 . . . . 14 ARG HG2 . 19384 1 83 . 1 1 14 14 ARG HG3 H 1 1.690 0.025 . 2 . . . . 14 ARG HG3 . 19384 1 84 . 1 1 14 14 ARG HD2 H 1 3.190 0.025 . 2 . . . . 14 ARG HD2 . 19384 1 85 . 1 1 14 14 ARG HD3 H 1 3.190 0.025 . 2 . . . . 14 ARG HD3 . 19384 1 86 . 1 1 14 14 ARG HE H 1 7.190 0.025 . 1 . . . . 14 ARG HE . 19384 1 87 . 1 1 14 14 ARG HH11 H 1 7.050 0.025 . 1 . . . . 14 ARG NH1 . 19384 1 88 . 1 1 14 14 ARG HH12 H 1 7.050 0.025 . 1 . . . . 14 ARG NH1 . 19384 1 89 . 1 1 14 14 ARG HH21 H 1 7.630 0.025 . 1 . . . . 14 ARG NH2 . 19384 1 90 . 1 1 14 14 ARG HH22 H 1 7.630 0.025 . 1 . . . . 14 ARG NH2 . 19384 1 91 . 1 1 15 15 GLN H H 1 8.540 0.025 . 1 . . . . 15 GLN H . 19384 1 92 . 1 1 15 15 GLN HA H 1 4.130 0.025 . 1 . . . . 15 GLN HA . 19384 1 93 . 1 1 15 15 GLN HB2 H 1 2.010 0.025 . 2 . . . . 15 GLN HB2 . 19384 1 94 . 1 1 15 15 GLN HB3 H 1 2.010 0.025 . 2 . . . . 15 GLN HB3 . 19384 1 95 . 1 1 15 15 GLN HG2 H 1 2.380 0.025 . 2 . . . . 15 GLN HG2 . 19384 1 96 . 1 1 15 15 GLN HG3 H 1 2.380 0.025 . 2 . . . . 15 GLN HG3 . 19384 1 97 . 1 1 16 16 CYS H H 1 7.470 0.025 . 1 . . . . 16 CYS H . 19384 1 98 . 1 1 16 16 CYS HA H 1 4.780 0.025 . 1 . . . . 16 CYS HA . 19384 1 99 . 1 1 16 16 CYS HB2 H 1 2.950 0.025 . 2 . . . . 16 CYS HB2 . 19384 1 100 . 1 1 16 16 CYS HB3 H 1 3.050 0.025 . 2 . . . . 16 CYS HB3 . 19384 1 101 . 1 1 17 17 LYS H H 1 8.320 0.025 . 1 . . . . 17 LYS H . 19384 1 102 . 1 1 17 17 LYS HA H 1 4.200 0.025 . 1 . . . . 17 LYS HA . 19384 1 103 . 1 1 17 17 LYS HB2 H 1 1.930 0.025 . 2 . . . . 17 LYS HB2 . 19384 1 104 . 1 1 17 17 LYS HB3 H 1 1.930 0.025 . 2 . . . . 17 LYS HB3 . 19384 1 105 . 1 1 17 17 LYS HG2 H 1 1.380 0.025 . 2 . . . . 17 LYS HG2 . 19384 1 106 . 1 1 17 17 LYS HG3 H 1 1.440 0.025 . 2 . . . . 17 LYS HG3 . 19384 1 107 . 1 1 17 17 LYS HD2 H 1 1.550 0.025 . 2 . . . . 17 LYS HD2 . 19384 1 108 . 1 1 17 17 LYS HD3 H 1 1.650 0.025 . 2 . . . . 17 LYS HD3 . 19384 1 109 . 1 1 17 17 LYS HE2 H 1 2.910 0.025 . 2 . . . . 17 LYS HE2 . 19384 1 110 . 1 1 17 17 LYS HE3 H 1 2.910 0.025 . 2 . . . . 17 LYS HE3 . 19384 1 111 . 1 1 17 17 LYS HZ1 H 1 6.970 0.025 . 1 . . . . 17 LYS HZ1 . 19384 1 112 . 1 1 17 17 LYS HZ3 H 1 6.970 0.025 . 1 . . . . 17 LYS HZ2 . 19384 1 113 . 1 1 17 17 LYS HZ2 H 1 6.970 0.025 . 1 . . . . 17 LYS HZ2 . 19384 1 114 . 1 1 19 19 HIS H H 1 8.380 0.025 . 1 . . . . 19 HIS H . 19384 1 115 . 1 1 19 19 HIS HA H 1 4.320 0.025 . 1 . . . . 19 HIS HA . 19384 1 116 . 1 1 19 19 HIS HB2 H 1 3.290 0.025 . 2 . . . . 19 HIS HB2 . 19384 1 117 . 1 1 19 19 HIS HB3 H 1 3.360 0.025 . 2 . . . . 19 HIS HB3 . 19384 1 118 . 1 1 19 19 HIS HE1 H 1 7.270 0.025 . 1 . . . . 19 HIS HE1 . 19384 1 119 . 1 1 20 20 ARG H H 1 8.990 0.025 . 1 . . . . 20 ARG H . 19384 1 120 . 1 1 20 20 ARG HA H 1 4.040 0.025 . 1 . . . . 20 ARG HA . 19384 1 121 . 1 1 20 20 ARG HB2 H 1 1.810 0.025 . 2 . . . . 20 ARG HB2 . 19384 1 122 . 1 1 20 20 ARG HB3 H 1 1.850 0.025 . 2 . . . . 20 ARG HB3 . 19384 1 123 . 1 1 20 20 ARG HG2 H 1 1.620 0.025 . 2 . . . . 20 ARG HG2 . 19384 1 124 . 1 1 20 20 ARG HG3 H 1 1.680 0.025 . 2 . . . . 20 ARG HG3 . 19384 1 125 . 1 1 20 20 ARG HD2 H 1 3.160 0.025 . 2 . . . . 20 ARG HD2 . 19384 1 126 . 1 1 20 20 ARG HD3 H 1 3.160 0.025 . 2 . . . . 20 ARG HD3 . 19384 1 127 . 1 1 20 20 ARG HE H 1 7.140 0.025 . 1 . . . . 20 ARG HE . 19384 1 128 . 1 1 21 21 CYS H H 1 8.520 0.025 . 1 . . . . 21 CYS H . 19384 1 129 . 1 1 21 21 CYS HA H 1 4.520 0.025 . 1 . . . . 21 CYS HA . 19384 1 130 . 1 1 21 21 CYS HB2 H 1 3.070 0.025 . 2 . . . . 21 CYS HB2 . 19384 1 131 . 1 1 21 21 CYS HB3 H 1 3.370 0.025 . 2 . . . . 21 CYS HB3 . 19384 1 132 . 1 1 22 22 CYS H H 1 7.910 0.025 . 1 . . . . 22 CYS H . 19384 1 133 . 1 1 22 22 CYS HA H 1 4.880 0.025 . 1 . . . . 22 CYS HA . 19384 1 134 . 1 1 22 22 CYS HB2 H 1 3.190 0.025 . 2 . . . . 22 CYS HB2 . 19384 1 135 . 1 1 22 22 CYS HB3 H 1 3.290 0.025 . 2 . . . . 22 CYS HB3 . 19384 1 stop_ save_