data_34268 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34268 _Entry.Title ; NMR structure of the scorpion toxin AmmTx3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-04 _Entry.Accession_date 2018-05-04 _Entry.Last_release_date 2019-01-22 _Entry.Original_release_date 2019-01-22 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34268 stop_ 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 C. Landon C. . . . 34268 2 H. Meudal H. . . . 34268 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 34268 'scorpion toxin CSab fold' . 34268 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34268 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 34 34268 '1H chemical shifts' 241 34268 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 . . 2019-01-25 . original BMRB . 34268 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6GGZ . 34268 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34268 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.bmc.2018.12.009 _Citation.PubMed_ID 30529150 _Citation.Full_citation . _Citation.Title ; Synthesis by native chemical ligation and characterization of the scorpion toxin AmmTx3. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Bioorg. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 27 _Citation.Journal_issue . _Citation.Journal_ASTM BMECEP _Citation.Journal_ISSN 1464-3391 _Citation.Journal_CSD 1200 _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 247 _Citation.Page_last 253 _Citation.Year 2019 _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 C. Zoukimian C. . . . 34268 1 2 H. Meudal H. . . . 34268 1 3 S. 'De Waard' S. . . . 34268 1 4 K. Ouares K. A. . . 34268 1 5 S. Nicolas S. . . . 34268 1 6 M. Canepari M. . . . 34268 1 7 R. Beroud R. . . . 34268 1 8 C. Landon C. . . . 34268 1 9 M. 'De Waard' M. . . . 34268 1 10 D. Boturyn D. . . . 34268 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34268 _Assembly.ID 1 _Assembly.Name 'Potassium channel toxin alpha-KTx 15.3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 entity_1 1 $entity_1 A 1 yes . . . . . . 34268 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_asym_ID_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_asym_ID_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 8 8 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . . . 34268 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 34268 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 34268 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34268 _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 1 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XIETNKKCQGGSCASVCRKV IGVAAGKCINGRCVCYP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3834.563 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Toxin AmmTX3' na 34268 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 . 34268 1 2 . ILE . 34268 1 3 . GLU . 34268 1 4 . THR . 34268 1 5 . ASN . 34268 1 6 . LYS . 34268 1 7 . LYS . 34268 1 8 . CYS . 34268 1 9 . GLN . 34268 1 10 . GLY . 34268 1 11 . GLY . 34268 1 12 . SER . 34268 1 13 . CYS . 34268 1 14 . ALA . 34268 1 15 . SER . 34268 1 16 . VAL . 34268 1 17 . CYS . 34268 1 18 . ARG . 34268 1 19 . LYS . 34268 1 20 . VAL . 34268 1 21 . ILE . 34268 1 22 . GLY . 34268 1 23 . VAL . 34268 1 24 . ALA . 34268 1 25 . ALA . 34268 1 26 . GLY . 34268 1 27 . LYS . 34268 1 28 . CYS . 34268 1 29 . ILE . 34268 1 30 . ASN . 34268 1 31 . GLY . 34268 1 32 . ARG . 34268 1 33 . CYS . 34268 1 34 . VAL . 34268 1 35 . CYS . 34268 1 36 . TYR . 34268 1 37 . PRO . 34268 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 34268 1 . ILE 2 2 34268 1 . GLU 3 3 34268 1 . THR 4 4 34268 1 . ASN 5 5 34268 1 . LYS 6 6 34268 1 . LYS 7 7 34268 1 . CYS 8 8 34268 1 . GLN 9 9 34268 1 . GLY 10 10 34268 1 . GLY 11 11 34268 1 . SER 12 12 34268 1 . CYS 13 13 34268 1 . ALA 14 14 34268 1 . SER 15 15 34268 1 . VAL 16 16 34268 1 . CYS 17 17 34268 1 . ARG 18 18 34268 1 . LYS 19 19 34268 1 . VAL 20 20 34268 1 . ILE 21 21 34268 1 . GLY 22 22 34268 1 . VAL 23 23 34268 1 . ALA 24 24 34268 1 . ALA 25 25 34268 1 . GLY 26 26 34268 1 . LYS 27 27 34268 1 . CYS 28 28 34268 1 . ILE 29 29 34268 1 . ASN 30 30 34268 1 . GLY 31 31 34268 1 . ARG 32 32 34268 1 . CYS 33 33 34268 1 . VAL 34 34 34268 1 . CYS 35 35 34268 1 . TYR 36 36 34268 1 . PRO 37 37 34268 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 34268 _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 . 6860 organism . 'Androctonus mauritanicus mauritanicus' Scorpion . . Eukaryota Metazoa Androctonus mauritanicus . . . . . . . . . . . . . 34268 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 34268 _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' . . . . . . . . . . . . . . . . 34268 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 34268 _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.Atom_nomenclature_source . _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 34268 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34268 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 34268 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 34268 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 34268 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 34268 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 34268 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 34268 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 34268 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 . 34268 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 34268 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 34268 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 34268 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 34268 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 34268 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 34268 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 34268 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 34268 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 34268 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 34268 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 34268 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 34268 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 34268 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 34268 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 34268 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 . 34268 PCA 2 . SING N CD no N 2 . 34268 PCA 3 . SING N H no N 3 . 34268 PCA 4 . SING CA CB no N 4 . 34268 PCA 5 . SING CA C no N 5 . 34268 PCA 6 . SING CA HA no N 6 . 34268 PCA 7 . SING CB CG no N 7 . 34268 PCA 8 . SING CB HB2 no N 8 . 34268 PCA 9 . SING CB HB3 no N 9 . 34268 PCA 10 . SING CG CD no N 10 . 34268 PCA 11 . SING CG HG2 no N 11 . 34268 PCA 12 . SING CG HG3 no N 12 . 34268 PCA 13 . DOUB CD OE no N 13 . 34268 PCA 14 . DOUB C O no N 14 . 34268 PCA 15 . SING C OXT no N 15 . 34268 PCA 16 . SING OXT HXT no N 16 . 34268 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34268 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.2 mM AmmTx3, 90% H2O/10% D2O' _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 AmmTx3 'natural abundance' . . 1 $entity_1 . . 1.2 . . mM . . . . 34268 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 34268 _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 'ionic strength' 0 . mM 34268 1 pH 4.5 . pH 34268 1 pressure 1 . atm 34268 1 temperature 298 . K 34268 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34268 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34268 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34268 1 processing 34268 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34268 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34268 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34268 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34268 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34268 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34268 3 'structure calculation' 34268 3 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 34268 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34268 _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 NMR_spectrometer_1 Bruker AvanceIII . 700 . . . 34268 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 34268 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34268 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34268 1 3 '15N Sofast HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34268 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 34268 _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 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34268 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34268 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 34268 _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 $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 1 '2D 1H-1H TOCSY' . . . 34268 1 2 '2D 1H-1H NOESY' . . . 34268 1 3 '15N Sofast HMQC' . . . 34268 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 PCA N N 15 128.837 0 . . . . . . 1 1 PCA N . 34268 1 2 . 1 1 1 1 PCA HA H 1 4.099 0 . . . . . . 1 1 PCA HA . 34268 1 3 . 1 1 1 1 PCA HB2 H 1 2.081 0 . . . . . . 1 1 PCA HB2 . 34268 1 4 . 1 1 1 1 PCA HB3 H 1 1.835 0 . . . . . . 1 1 PCA HB3 . 34268 1 5 . 1 1 1 1 PCA HG2 H 1 2.435 0 . . . . . . 1 1 PCA HG2 . 34268 1 6 . 1 1 1 1 PCA HG3 H 1 2.385 0 . . . . . . 1 1 PCA HG3 . 34268 1 7 . 1 1 2 2 ILE H H 1 8.795 0 . . . . . . 1 2 ILE H . 34268 1 8 . 1 1 2 2 ILE HA H 1 4.232 0 . . . . . . 1 2 ILE HA . 34268 1 9 . 1 1 2 2 ILE HB H 1 1.535 0 . . . . . . 1 2 ILE HB . 34268 1 10 . 1 1 2 2 ILE HG12 H 1 1.126 0 . . . . . . 1 2 ILE HG12 . 34268 1 11 . 1 1 2 2 ILE HG13 H 1 1.360 0 . . . . . . 1 2 ILE HG13 . 34268 1 12 . 1 1 2 2 ILE HG21 H 1 0.745 0 . . . . . . 1 2 ILE HG21 . 34268 1 13 . 1 1 2 2 ILE HG22 H 1 0.745 0 . . . . . . 1 2 ILE HG22 . 34268 1 14 . 1 1 2 2 ILE HG23 H 1 0.745 0 . . . . . . 1 2 ILE HG23 . 34268 1 15 . 1 1 2 2 ILE HD11 H 1 0.759 0 . . . . . . 1 2 ILE HD11 . 34268 1 16 . 1 1 2 2 ILE HD12 H 1 0.759 0 . . . . . . 1 2 ILE HD12 . 34268 1 17 . 1 1 2 2 ILE HD13 H 1 0.759 0 . . . . . . 1 2 ILE HD13 . 34268 1 18 . 1 1 2 2 ILE N N 15 125.802 0 . . . . . . 1 2 ILE N . 34268 1 19 . 1 1 3 3 GLU H H 1 8.857 0 . . . . . . 1 3 GLU H . 34268 1 20 . 1 1 3 3 GLU HA H 1 4.277 0 . . . . . . 1 3 GLU HA . 34268 1 21 . 1 1 3 3 GLU HB2 H 1 2.063 0 . . . . . . 1 3 GLU HB2 . 34268 1 22 . 1 1 3 3 GLU HB3 H 1 1.983 0 . . . . . . 1 3 GLU HB3 . 34268 1 23 . 1 1 3 3 GLU HG2 H 1 2.319 0 . . . . . . 1 3 GLU HG2 . 34268 1 24 . 1 1 3 3 GLU HG3 H 1 2.243 0 . . . . . . 1 3 GLU HG3 . 34268 1 25 . 1 1 3 3 GLU N N 15 130.615 0 . . . . . . 1 3 GLU N . 34268 1 26 . 1 1 4 4 THR H H 1 7.817 0 . . . . . . 1 4 THR H . 34268 1 27 . 1 1 4 4 THR HA H 1 4.565 0 . . . . . . 1 4 THR HA . 34268 1 28 . 1 1 4 4 THR HB H 1 4.197 0 . . . . . . 1 4 THR HB . 34268 1 29 . 1 1 4 4 THR HG1 H 1 5.724 0 . . . . . . 1 4 THR HG1 . 34268 1 30 . 1 1 4 4 THR HG21 H 1 1.133 0 . . . . . . 1 4 THR HG21 . 34268 1 31 . 1 1 4 4 THR HG22 H 1 1.133 0 . . . . . . 1 4 THR HG22 . 34268 1 32 . 1 1 4 4 THR HG23 H 1 1.133 0 . . . . . . 1 4 THR HG23 . 34268 1 33 . 1 1 4 4 THR N N 15 116.640 0 . . . . . . 1 4 THR N . 34268 1 34 . 1 1 5 5 ASN HA H 1 4.634 0 . . . . . . 1 5 ASN HA . 34268 1 35 . 1 1 5 5 ASN HB2 H 1 2.919 0 . . . . . . 1 5 ASN HB2 . 34268 1 36 . 1 1 5 5 ASN HB3 H 1 2.920 0 . . . . . . 1 5 ASN HB3 . 34268 1 37 . 1 1 5 5 ASN HD21 H 1 7.525 0 . . . . . . 1 5 ASN HD21 . 34268 1 38 . 1 1 5 5 ASN HD22 H 1 6.858 0 . . . . . . 1 5 ASN HD22 . 34268 1 39 . 1 1 6 6 LYS H H 1 8.229 0 . . . . . . 1 6 LYS H . 34268 1 40 . 1 1 6 6 LYS HA H 1 4.466 0 . . . . . . 1 6 LYS HA . 34268 1 41 . 1 1 6 6 LYS HB2 H 1 1.700 0 . . . . . . 1 6 LYS HB2 . 34268 1 42 . 1 1 6 6 LYS HB3 H 1 1.700 0 . . . . . . 1 6 LYS HB3 . 34268 1 43 . 1 1 6 6 LYS HG2 H 1 1.401 0 . . . . . . 1 6 LYS HG2 . 34268 1 44 . 1 1 6 6 LYS HG3 H 1 1.401 0 . . . . . . 1 6 LYS HG3 . 34268 1 45 . 1 1 6 6 LYS HD2 H 1 1.596 0 . . . . . . 1 6 LYS HD2 . 34268 1 46 . 1 1 6 6 LYS HD3 H 1 1.596 0 . . . . . . 1 6 LYS HD3 . 34268 1 47 . 1 1 6 6 LYS HE2 H 1 2.938 0 . . . . . . 1 6 LYS HE2 . 34268 1 48 . 1 1 6 6 LYS HE3 H 1 2.987 0 . . . . . . 1 6 LYS HE3 . 34268 1 49 . 1 1 6 6 LYS N N 15 122.891 0 . . . . . . 1 6 LYS N . 34268 1 50 . 1 1 7 7 LYS H H 1 8.423 0 . . . . . . 1 7 LYS H . 34268 1 51 . 1 1 7 7 LYS HA H 1 4.574 0 . . . . . . 1 7 LYS HA . 34268 1 52 . 1 1 7 7 LYS HB2 H 1 1.714 0 . . . . . . 1 7 LYS HB2 . 34268 1 53 . 1 1 7 7 LYS HB3 H 1 1.882 0 . . . . . . 1 7 LYS HB3 . 34268 1 54 . 1 1 7 7 LYS HG2 H 1 1.478 0 . . . . . . 1 7 LYS HG2 . 34268 1 55 . 1 1 7 7 LYS HG3 H 1 1.478 0 . . . . . . 1 7 LYS HG3 . 34268 1 56 . 1 1 7 7 LYS HD2 H 1 1.592 0 . . . . . . 1 7 LYS HD2 . 34268 1 57 . 1 1 7 7 LYS HD3 H 1 1.592 0 . . . . . . 1 7 LYS HD3 . 34268 1 58 . 1 1 7 7 LYS HE2 H 1 3.001 0 . . . . . . 1 7 LYS HE2 . 34268 1 59 . 1 1 7 7 LYS HE3 H 1 3.001 0 . . . . . . 1 7 LYS HE3 . 34268 1 60 . 1 1 7 7 LYS N N 15 125.323 0 . . . . . . 1 7 LYS N . 34268 1 61 . 1 1 8 8 CYS H H 1 7.671 0 . . . . . . 1 8 CYS H . 34268 1 62 . 1 1 8 8 CYS HA H 1 4.404 0 . . . . . . 1 8 CYS HA . 34268 1 63 . 1 1 8 8 CYS HB2 H 1 2.916 0 . . . . . . 1 8 CYS HB2 . 34268 1 64 . 1 1 8 8 CYS HB3 H 1 3.087 0 . . . . . . 1 8 CYS HB3 . 34268 1 65 . 1 1 8 8 CYS N N 15 119.497 0 . . . . . . 1 8 CYS N . 34268 1 66 . 1 1 9 9 GLN H H 1 8.405 0 . . . . . . 1 9 GLN H . 34268 1 67 . 1 1 9 9 GLN HA H 1 4.544 0 . . . . . . 1 9 GLN HA . 34268 1 68 . 1 1 9 9 GLN HB2 H 1 2.070 0 . . . . . . 1 9 GLN HB2 . 34268 1 69 . 1 1 9 9 GLN HB3 H 1 1.935 0 . . . . . . 1 9 GLN HB3 . 34268 1 70 . 1 1 9 9 GLN HG2 H 1 2.267 0 . . . . . . 1 9 GLN HG2 . 34268 1 71 . 1 1 9 9 GLN HG3 H 1 2.267 0 . . . . . . 1 9 GLN HG3 . 34268 1 72 . 1 1 9 9 GLN HE21 H 1 6.823 0 . . . . . . 1 9 GLN HE21 . 34268 1 73 . 1 1 9 9 GLN HE22 H 1 7.501 0 . . . . . . 1 9 GLN HE22 . 34268 1 74 . 1 1 9 9 GLN N N 15 123.171 0 . . . . . . 1 9 GLN N . 34268 1 75 . 1 1 10 10 GLY H H 1 8.715 0 . . . . . . 1 10 GLY H . 34268 1 76 . 1 1 10 10 GLY HA2 H 1 3.985 0 . . . . . . 1 10 GLY HA2 . 34268 1 77 . 1 1 10 10 GLY HA3 H 1 3.845 0 . . . . . . 1 10 GLY HA3 . 34268 1 78 . 1 1 11 11 GLY H H 1 8.350 0 . . . . . . 1 11 GLY H . 34268 1 79 . 1 1 11 11 GLY HA2 H 1 4.105 0 . . . . . . 1 11 GLY HA2 . 34268 1 80 . 1 1 11 11 GLY HA3 H 1 3.922 0 . . . . . . 1 11 GLY HA3 . 34268 1 81 . 1 1 11 11 GLY N N 15 110.045 0 . . . . . . 1 11 GLY N . 34268 1 82 . 1 1 12 12 SER H H 1 7.994 0 . . . . . . 1 12 SER H . 34268 1 83 . 1 1 12 12 SER HA H 1 4.664 0 . . . . . . 1 12 SER HA . 34268 1 84 . 1 1 12 12 SER HB2 H 1 4.031 0 . . . . . . 1 12 SER HB2 . 34268 1 85 . 1 1 12 12 SER HB3 H 1 3.958 0 . . . . . . 1 12 SER HB3 . 34268 1 86 . 1 1 12 12 SER N N 15 116.577 0 . . . . . . 1 12 SER N . 34268 1 87 . 1 1 13 13 CYS H H 1 9.132 0 . . . . . . 1 13 CYS H . 34268 1 88 . 1 1 13 13 CYS HA H 1 4.841 0 . . . . . . 1 13 CYS HA . 34268 1 89 . 1 1 13 13 CYS HB2 H 1 2.410 0 . . . . . . 1 13 CYS HB2 . 34268 1 90 . 1 1 13 13 CYS HB3 H 1 3.188 0 . . . . . . 1 13 CYS HB3 . 34268 1 91 . 1 1 13 13 CYS N N 15 125.334 0 . . . . . . 1 13 CYS N . 34268 1 92 . 1 1 14 14 ALA H H 1 8.114 0 . . . . . . 1 14 ALA H . 34268 1 93 . 1 1 14 14 ALA HA H 1 3.926 0 . . . . . . 1 14 ALA HA . 34268 1 94 . 1 1 14 14 ALA HB1 H 1 1.448 0 . . . . . . 1 14 ALA HB1 . 34268 1 95 . 1 1 14 14 ALA HB2 H 1 1.448 0 . . . . . . 1 14 ALA HB2 . 34268 1 96 . 1 1 14 14 ALA HB3 H 1 1.448 0 . . . . . . 1 14 ALA HB3 . 34268 1 97 . 1 1 14 14 ALA N N 15 128.914 0 . . . . . . 1 14 ALA N . 34268 1 98 . 1 1 15 15 SER H H 1 8.301 0 . . . . . . 1 15 SER H . 34268 1 99 . 1 1 15 15 SER HA H 1 4.133 0 . . . . . . 1 15 SER HA . 34268 1 100 . 1 1 15 15 SER HB2 H 1 3.902 0 . . . . . . 1 15 SER HB2 . 34268 1 101 . 1 1 15 15 SER HB3 H 1 3.902 0 . . . . . . 1 15 SER HB3 . 34268 1 102 . 1 1 15 15 SER N N 15 115.081 0 . . . . . . 1 15 SER N . 34268 1 103 . 1 1 16 16 VAL H H 1 7.429 0 . . . . . . 1 16 VAL H . 34268 1 104 . 1 1 16 16 VAL HA H 1 3.666 0 . . . . . . 1 16 VAL HA . 34268 1 105 . 1 1 16 16 VAL HB H 1 2.040 0 . . . . . . 1 16 VAL HB . 34268 1 106 . 1 1 16 16 VAL HG11 H 1 0.783 0 . . . . . . 1 16 VAL HG11 . 34268 1 107 . 1 1 16 16 VAL HG12 H 1 0.783 0 . . . . . . 1 16 VAL HG12 . 34268 1 108 . 1 1 16 16 VAL HG13 H 1 0.783 0 . . . . . . 1 16 VAL HG13 . 34268 1 109 . 1 1 16 16 VAL HG21 H 1 1.064 0 . . . . . . 1 16 VAL HG21 . 34268 1 110 . 1 1 16 16 VAL HG22 H 1 1.064 0 . . . . . . 1 16 VAL HG22 . 34268 1 111 . 1 1 16 16 VAL HG23 H 1 1.064 0 . . . . . . 1 16 VAL HG23 . 34268 1 112 . 1 1 16 16 VAL N N 15 125.439 0 . . . . . . 1 16 VAL N . 34268 1 113 . 1 1 17 17 CYS H H 1 8.457 0 . . . . . . 1 17 CYS H . 34268 1 114 . 1 1 17 17 CYS HA H 1 4.436 0 . . . . . . 1 17 CYS HA . 34268 1 115 . 1 1 17 17 CYS HB2 H 1 2.792 0 . . . . . . 1 17 CYS HB2 . 34268 1 116 . 1 1 17 17 CYS HB3 H 1 3.025 0 . . . . . . 1 17 CYS HB3 . 34268 1 117 . 1 1 17 17 CYS N N 15 120.118 0 . . . . . . 1 17 CYS N . 34268 1 118 . 1 1 18 18 ARG H H 1 8.211 0 . . . . . . 1 18 ARG H . 34268 1 119 . 1 1 18 18 ARG HA H 1 3.594 0 . . . . . . 1 18 ARG HA . 34268 1 120 . 1 1 18 18 ARG HB2 H 1 1.773 0 . . . . . . 1 18 ARG HB2 . 34268 1 121 . 1 1 18 18 ARG HB3 H 1 1.858 0 . . . . . . 1 18 ARG HB3 . 34268 1 122 . 1 1 18 18 ARG HG2 H 1 1.533 0 . . . . . . 1 18 ARG HG2 . 34268 1 123 . 1 1 18 18 ARG HG3 H 1 1.533 0 . . . . . . 1 18 ARG HG3 . 34268 1 124 . 1 1 18 18 ARG HD2 H 1 3.114 0 . . . . . . 1 18 ARG HD2 . 34268 1 125 . 1 1 18 18 ARG HD3 H 1 3.114 0 . . . . . . 1 18 ARG HD3 . 34268 1 126 . 1 1 18 18 ARG HE H 1 7.241 0 . . . . . . 1 18 ARG HE . 34268 1 127 . 1 1 18 18 ARG N N 15 125.438 0 . . . . . . 1 18 ARG N . 34268 1 128 . 1 1 19 19 LYS H H 1 7.401 0 . . . . . . 1 19 LYS H . 34268 1 129 . 1 1 19 19 LYS HA H 1 4.126 0 . . . . . . 1 19 LYS HA . 34268 1 130 . 1 1 19 19 LYS HB2 H 1 1.943 0 . . . . . . 1 19 LYS HB2 . 34268 1 131 . 1 1 19 19 LYS HB3 H 1 1.982 0 . . . . . . 1 19 LYS HB3 . 34268 1 132 . 1 1 19 19 LYS HG2 H 1 1.440 0 . . . . . . 1 19 LYS HG2 . 34268 1 133 . 1 1 19 19 LYS HG3 H 1 1.524 0 . . . . . . 1 19 LYS HG3 . 34268 1 134 . 1 1 19 19 LYS HD2 H 1 1.674 0 . . . . . . 1 19 LYS HD2 . 34268 1 135 . 1 1 19 19 LYS HD3 H 1 1.674 0 . . . . . . 1 19 LYS HD3 . 34268 1 136 . 1 1 19 19 LYS HE2 H 1 2.960 0 . . . . . . 1 19 LYS HE2 . 34268 1 137 . 1 1 19 19 LYS HE3 H 1 2.962 0 . . . . . . 1 19 LYS HE3 . 34268 1 138 . 1 1 19 19 LYS N N 15 120.543 0 . . . . . . 1 19 LYS N . 34268 1 139 . 1 1 20 20 VAL H H 1 8.119 0 . . . . . . 1 20 VAL H . 34268 1 140 . 1 1 20 20 VAL HA H 1 3.954 0 . . . . . . 1 20 VAL HA . 34268 1 141 . 1 1 20 20 VAL HB H 1 2.048 0 . . . . . . 1 20 VAL HB . 34268 1 142 . 1 1 20 20 VAL HG11 H 1 0.959 0 . . . . . . 1 20 VAL HG11 . 34268 1 143 . 1 1 20 20 VAL HG12 H 1 0.959 0 . . . . . . 1 20 VAL HG12 . 34268 1 144 . 1 1 20 20 VAL HG13 H 1 0.959 0 . . . . . . 1 20 VAL HG13 . 34268 1 145 . 1 1 20 20 VAL HG21 H 1 1.054 0 . . . . . . 1 20 VAL HG21 . 34268 1 146 . 1 1 20 20 VAL HG22 H 1 1.054 0 . . . . . . 1 20 VAL HG22 . 34268 1 147 . 1 1 20 20 VAL HG23 H 1 1.054 0 . . . . . . 1 20 VAL HG23 . 34268 1 148 . 1 1 20 20 VAL N N 15 120.387 0 . . . . . . 1 20 VAL N . 34268 1 149 . 1 1 21 21 ILE H H 1 8.382 0 . . . . . . 1 21 ILE H . 34268 1 150 . 1 1 21 21 ILE HA H 1 4.717 0 . . . . . . 1 21 ILE HA . 34268 1 151 . 1 1 21 21 ILE HB H 1 2.175 0 . . . . . . 1 21 ILE HB . 34268 1 152 . 1 1 21 21 ILE HG12 H 1 1.408 0 . . . . . . 1 21 ILE HG12 . 34268 1 153 . 1 1 21 21 ILE HG13 H 1 1.225 0 . . . . . . 1 21 ILE HG13 . 34268 1 154 . 1 1 21 21 ILE HG21 H 1 0.904 0 . . . . . . 1 21 ILE HG21 . 34268 1 155 . 1 1 21 21 ILE HG22 H 1 0.904 0 . . . . . . 1 21 ILE HG22 . 34268 1 156 . 1 1 21 21 ILE HG23 H 1 0.904 0 . . . . . . 1 21 ILE HG23 . 34268 1 157 . 1 1 21 21 ILE HD11 H 1 0.786 0 . . . . . . 1 21 ILE HD11 . 34268 1 158 . 1 1 21 21 ILE HD12 H 1 0.786 0 . . . . . . 1 21 ILE HD12 . 34268 1 159 . 1 1 21 21 ILE HD13 H 1 0.786 0 . . . . . . 1 21 ILE HD13 . 34268 1 160 . 1 1 21 21 ILE N N 15 115.521 0 . . . . . . 1 21 ILE N . 34268 1 161 . 1 1 22 22 GLY H H 1 7.591 0 . . . . . . 1 22 GLY H . 34268 1 162 . 1 1 22 22 GLY HA2 H 1 4.295 0 . . . . . . 1 22 GLY HA2 . 34268 1 163 . 1 1 22 22 GLY HA3 H 1 4.006 0 . . . . . . 1 22 GLY HA3 . 34268 1 164 . 1 1 22 22 GLY N N 15 113.405 0 . . . . . . 1 22 GLY N . 34268 1 165 . 1 1 23 23 VAL H H 1 7.037 0 . . . . . . 1 23 VAL H . 34268 1 166 . 1 1 23 23 VAL HA H 1 4.370 0 . . . . . . 1 23 VAL HA . 34268 1 167 . 1 1 23 23 VAL HB H 1 1.989 0 . . . . . . 1 23 VAL HB . 34268 1 168 . 1 1 23 23 VAL HG11 H 1 0.853 0 . . . . . . 1 23 VAL HG11 . 34268 1 169 . 1 1 23 23 VAL HG12 H 1 0.853 0 . . . . . . 1 23 VAL HG12 . 34268 1 170 . 1 1 23 23 VAL HG13 H 1 0.853 0 . . . . . . 1 23 VAL HG13 . 34268 1 171 . 1 1 23 23 VAL HG21 H 1 0.925 0 . . . . . . 1 23 VAL HG21 . 34268 1 172 . 1 1 23 23 VAL HG22 H 1 0.925 0 . . . . . . 1 23 VAL HG22 . 34268 1 173 . 1 1 23 23 VAL HG23 H 1 0.925 0 . . . . . . 1 23 VAL HG23 . 34268 1 174 . 1 1 23 23 VAL N N 15 119.832 0 . . . . . . 1 23 VAL N . 34268 1 175 . 1 1 24 24 ALA H H 1 8.471 0 . . . . . . 1 24 ALA H . 34268 1 176 . 1 1 24 24 ALA HA H 1 4.481 0 . . . . . . 1 24 ALA HA . 34268 1 177 . 1 1 24 24 ALA HB1 H 1 1.277 0 . . . . . . 1 24 ALA HB1 . 34268 1 178 . 1 1 24 24 ALA HB2 H 1 1.277 0 . . . . . . 1 24 ALA HB2 . 34268 1 179 . 1 1 24 24 ALA HB3 H 1 1.277 0 . . . . . . 1 24 ALA HB3 . 34268 1 180 . 1 1 24 24 ALA N N 15 129.419 0 . . . . . . 1 24 ALA N . 34268 1 181 . 1 1 25 25 ALA H H 1 7.526 0 . . . . . . 1 25 ALA H . 34268 1 182 . 1 1 25 25 ALA HA H 1 4.576 0 . . . . . . 1 25 ALA HA . 34268 1 183 . 1 1 25 25 ALA HB1 H 1 1.424 0 . . . . . . 1 25 ALA HB1 . 34268 1 184 . 1 1 25 25 ALA HB2 H 1 1.424 0 . . . . . . 1 25 ALA HB2 . 34268 1 185 . 1 1 25 25 ALA HB3 H 1 1.424 0 . . . . . . 1 25 ALA HB3 . 34268 1 186 . 1 1 25 25 ALA N N 15 126.706 0 . . . . . . 1 25 ALA N . 34268 1 187 . 1 1 26 26 GLY H H 1 8.164 0 . . . . . . 1 26 GLY H . 34268 1 188 . 1 1 26 26 GLY HA2 H 1 4.205 0 . . . . . . 1 26 GLY HA2 . 34268 1 189 . 1 1 26 26 GLY HA3 H 1 4.822 0 . . . . . . 1 26 GLY HA3 . 34268 1 190 . 1 1 26 26 GLY N N 15 111.718 0 . . . . . . 1 26 GLY N . 34268 1 191 . 1 1 27 27 LYS H H 1 9.215 0 . . . . . . 1 27 LYS H . 34268 1 192 . 1 1 27 27 LYS HA H 1 4.599 0 . . . . . . 1 27 LYS HA . 34268 1 193 . 1 1 27 27 LYS HB2 H 1 1.806 0 . . . . . . 1 27 LYS HB2 . 34268 1 194 . 1 1 27 27 LYS HB3 H 1 1.805 0 . . . . . . 1 27 LYS HB3 . 34268 1 195 . 1 1 27 27 LYS HG2 H 1 1.398 0 . . . . . . 1 27 LYS HG2 . 34268 1 196 . 1 1 27 27 LYS HG3 H 1 1.398 0 . . . . . . 1 27 LYS HG3 . 34268 1 197 . 1 1 27 27 LYS HD2 H 1 1.658 0 . . . . . . 1 27 LYS HD2 . 34268 1 198 . 1 1 27 27 LYS HD3 H 1 1.658 0 . . . . . . 1 27 LYS HD3 . 34268 1 199 . 1 1 27 27 LYS HE2 H 1 2.836 0 . . . . . . 1 27 LYS HE2 . 34268 1 200 . 1 1 27 27 LYS HE3 H 1 2.836 0 . . . . . . 1 27 LYS HE3 . 34268 1 201 . 1 1 27 27 LYS N N 15 122.629 0 . . . . . . 1 27 LYS N . 34268 1 202 . 1 1 28 28 CYS H H 1 8.822 0 . . . . . . 1 28 CYS H . 34268 1 203 . 1 1 28 28 CYS HA H 1 4.791 0 . . . . . . 1 28 CYS HA . 34268 1 204 . 1 1 28 28 CYS HB2 H 1 2.757 0 . . . . . . 1 28 CYS HB2 . 34268 1 205 . 1 1 28 28 CYS HB3 H 1 3.086 0 . . . . . . 1 28 CYS HB3 . 34268 1 206 . 1 1 28 28 CYS N N 15 127.113 0 . . . . . . 1 28 CYS N . 34268 1 207 . 1 1 29 29 ILE H H 1 9.134 0 . . . . . . 1 29 ILE H . 34268 1 208 . 1 1 29 29 ILE HA H 1 4.353 0 . . . . . . 1 29 ILE HA . 34268 1 209 . 1 1 29 29 ILE HB H 1 1.806 0 . . . . . . 1 29 ILE HB . 34268 1 210 . 1 1 29 29 ILE HG12 H 1 1.476 0 . . . . . . 1 29 ILE HG12 . 34268 1 211 . 1 1 29 29 ILE HG13 H 1 1.066 0 . . . . . . 1 29 ILE HG13 . 34268 1 212 . 1 1 29 29 ILE HG21 H 1 0.869 0 . . . . . . 1 29 ILE HG21 . 34268 1 213 . 1 1 29 29 ILE HG22 H 1 0.869 0 . . . . . . 1 29 ILE HG22 . 34268 1 214 . 1 1 29 29 ILE HG23 H 1 0.869 0 . . . . . . 1 29 ILE HG23 . 34268 1 215 . 1 1 29 29 ILE HD11 H 1 0.864 0 . . . . . . 1 29 ILE HD11 . 34268 1 216 . 1 1 29 29 ILE HD12 H 1 0.864 0 . . . . . . 1 29 ILE HD12 . 34268 1 217 . 1 1 29 29 ILE HD13 H 1 0.864 0 . . . . . . 1 29 ILE HD13 . 34268 1 218 . 1 1 29 29 ILE N N 15 125.334 0 . . . . . . 1 29 ILE N . 34268 1 219 . 1 1 30 30 ASN H H 1 9.496 0 . . . . . . 1 30 ASN H . 34268 1 220 . 1 1 30 30 ASN HA H 1 4.353 0 . . . . . . 1 30 ASN HA . 34268 1 221 . 1 1 30 30 ASN HB2 H 1 3.086 0 . . . . . . 1 30 ASN HB2 . 34268 1 222 . 1 1 30 30 ASN HB3 H 1 2.753 0 . . . . . . 1 30 ASN HB3 . 34268 1 223 . 1 1 30 30 ASN HD21 H 1 7.639 0 . . . . . . 1 30 ASN HD21 . 34268 1 224 . 1 1 30 30 ASN HD22 H 1 6.903 0 . . . . . . 1 30 ASN HD22 . 34268 1 225 . 1 1 30 30 ASN N N 15 130.123 0 . . . . . . 1 30 ASN N . 34268 1 226 . 1 1 31 31 GLY H H 1 8.276 0 . . . . . . 1 31 GLY H . 34268 1 227 . 1 1 31 31 GLY HA2 H 1 3.665 0 . . . . . . 1 31 GLY HA2 . 34268 1 228 . 1 1 31 31 GLY HA3 H 1 4.098 0 . . . . . . 1 31 GLY HA3 . 34268 1 229 . 1 1 31 31 GLY N N 15 105.326 0 . . . . . . 1 31 GLY N . 34268 1 230 . 1 1 32 32 ARG H H 1 7.821 0 . . . . . . 1 32 ARG H . 34268 1 231 . 1 1 32 32 ARG HA H 1 5.178 0 . . . . . . 1 32 ARG HA . 34268 1 232 . 1 1 32 32 ARG HB2 H 1 1.718 0 . . . . . . 1 32 ARG HB2 . 34268 1 233 . 1 1 32 32 ARG HB3 H 1 1.718 0 . . . . . . 1 32 ARG HB3 . 34268 1 234 . 1 1 32 32 ARG HG2 H 1 1.498 0 . . . . . . 1 32 ARG HG2 . 34268 1 235 . 1 1 32 32 ARG HG3 H 1 1.606 0 . . . . . . 1 32 ARG HG3 . 34268 1 236 . 1 1 32 32 ARG HD2 H 1 3.148 0 . . . . . . 1 32 ARG HD2 . 34268 1 237 . 1 1 32 32 ARG HD3 H 1 3.064 0 . . . . . . 1 32 ARG HD3 . 34268 1 238 . 1 1 32 32 ARG HE H 1 7.348 0 . . . . . . 1 32 ARG HE . 34268 1 239 . 1 1 32 32 ARG N N 15 123.465 0 . . . . . . 1 32 ARG N . 34268 1 240 . 1 1 33 33 CYS H H 1 8.413 0 . . . . . . 1 33 CYS H . 34268 1 241 . 1 1 33 33 CYS HA H 1 5.175 0 . . . . . . 1 33 CYS HA . 34268 1 242 . 1 1 33 33 CYS HB2 H 1 2.680 0 . . . . . . 1 33 CYS HB2 . 34268 1 243 . 1 1 33 33 CYS HB3 H 1 2.541 0 . . . . . . 1 33 CYS HB3 . 34268 1 244 . 1 1 33 33 CYS N N 15 120.046 0 . . . . . . 1 33 CYS N . 34268 1 245 . 1 1 34 34 VAL H H 1 9.252 0 . . . . . . 1 34 VAL H . 34268 1 246 . 1 1 34 34 VAL HA H 1 4.720 0 . . . . . . 1 34 VAL HA . 34268 1 247 . 1 1 34 34 VAL HB H 1 1.987 0 . . . . . . 1 34 VAL HB . 34268 1 248 . 1 1 34 34 VAL HG11 H 1 0.963 0 . . . . . . 1 34 VAL HG11 . 34268 1 249 . 1 1 34 34 VAL HG12 H 1 0.963 0 . . . . . . 1 34 VAL HG12 . 34268 1 250 . 1 1 34 34 VAL HG13 H 1 0.963 0 . . . . . . 1 34 VAL HG13 . 34268 1 251 . 1 1 34 34 VAL HG21 H 1 0.630 0 . . . . . . 1 34 VAL HG21 . 34268 1 252 . 1 1 34 34 VAL HG22 H 1 0.630 0 . . . . . . 1 34 VAL HG22 . 34268 1 253 . 1 1 34 34 VAL HG23 H 1 0.630 0 . . . . . . 1 34 VAL HG23 . 34268 1 254 . 1 1 34 34 VAL N N 15 131.211 0 . . . . . . 1 34 VAL N . 34268 1 255 . 1 1 35 35 CYS H H 1 8.806 0 . . . . . . 1 35 CYS H . 34268 1 256 . 1 1 35 35 CYS HA H 1 5.481 0 . . . . . . 1 35 CYS HA . 34268 1 257 . 1 1 35 35 CYS HB2 H 1 2.217 0 . . . . . . 1 35 CYS HB2 . 34268 1 258 . 1 1 35 35 CYS HB3 H 1 3.117 0 . . . . . . 1 35 CYS HB3 . 34268 1 259 . 1 1 35 35 CYS N N 15 125.327 0 . . . . . . 1 35 CYS N . 34268 1 260 . 1 1 36 36 TYR H H 1 8.323 0 . . . . . . 1 36 TYR H . 34268 1 261 . 1 1 36 36 TYR HA H 1 5.027 0 . . . . . . 1 36 TYR HA . 34268 1 262 . 1 1 36 36 TYR HB2 H 1 3.014 0 . . . . . . 1 36 TYR HB2 . 34268 1 263 . 1 1 36 36 TYR HB3 H 1 2.605 0 . . . . . . 1 36 TYR HB3 . 34268 1 264 . 1 1 36 36 TYR HD1 H 1 6.999 0 . . . . . . 1 36 TYR HD1 . 34268 1 265 . 1 1 36 36 TYR HD2 H 1 6.999 0 . . . . . . 1 36 TYR HD2 . 34268 1 266 . 1 1 36 36 TYR HE1 H 1 6.605 0 . . . . . . 1 36 TYR HE1 . 34268 1 267 . 1 1 36 36 TYR HE2 H 1 6.605 0 . . . . . . 1 36 TYR HE2 . 34268 1 268 . 1 1 36 36 TYR N N 15 125.372 0 . . . . . . 1 36 TYR N . 34268 1 269 . 1 1 37 37 PRO HA H 1 4.213 0 . . . . . . 1 37 PRO HA . 34268 1 270 . 1 1 37 37 PRO HB2 H 1 1.988 0 . . . . . . 1 37 PRO HB2 . 34268 1 271 . 1 1 37 37 PRO HB3 H 1 2.137 0 . . . . . . 1 37 PRO HB3 . 34268 1 272 . 1 1 37 37 PRO HG2 H 1 1.882 0 . . . . . . 1 37 PRO HG2 . 34268 1 273 . 1 1 37 37 PRO HG3 H 1 1.994 0 . . . . . . 1 37 PRO HG3 . 34268 1 274 . 1 1 37 37 PRO HD2 H 1 3.889 0 . . . . . . 1 37 PRO HD2 . 34268 1 275 . 1 1 37 37 PRO HD3 H 1 3.427 0 . . . . . . 1 37 PRO HD3 . 34268 1 stop_ save_