data_26743 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26743 _Entry.Title ; EeCentrocin 1 Heavy Chain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-02-05 _Entry.Accession_date 2016-02-05 _Entry.Last_release_date 2016-09-09 _Entry.Original_release_date 2016-09-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Assignment of the synthetically produced heavy chain of EeCentrocin 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.ORCID _Entry_author.Entry_ID 1 Runar Solstad . G. . . 26743 2 Chun Li . . . . 26743 3 Johan Isaksson . . . . 26743 4 Jostein Johansen . . . . 26743 5 Johan Svenson . . . . 26743 6 Klara Stensvag . . . . 26743 7 Tor Haug . . . . 26743 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'UiT NMR lab; UiT - the Arctic University of Norway' . 26743 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26743 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 114 26743 '15N chemical shifts' 31 26743 '1H chemical shifts' 190 26743 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 . . 2016-09-09 . original BMRB . 26743 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26743 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27007817 _Citation.Full_citation . _Citation.Title ; Novel Antimicrobial Peptides EeCentrocins 1, 2 and EeStrongylocin 2 from the Edible Sea Urchin Echinus esculentus Have 6-Br-Trp Post-Translational Modifications ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Plos One' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 3 _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 e0151820 _Citation.Page_last e0151820 _Citation.Year 2016 _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 Runar Solstad . G. . . 26743 1 2 Chun Li . . . . 26743 1 3 Johan Isaksson . . . . 26743 1 4 Jostein Johansen . . . . 26743 1 5 Johan Svenson . . . . 26743 1 6 Klara Stensvag . . . . 26743 1 7 Tor Haug . . . . 26743 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Marine natural peptides' 26743 1 NMR 26743 1 Synthetic 26743 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26743 _Assembly.ID 1 _Assembly.Name 'EeCentrocin 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'EeCentrocin 1' 1 $EeCentrocin_1 A . yes native no no . . . 26743 1 2 '6-Br_Tryptophan 1' 2 $6-Br_Tryptophan A . no native no no . . . 26743 1 3 'EeCentrocin 2' 1 $EeCentrocin_1 A . yes native no no . . . 26743 1 4 '6-Br_Tryptophan 2' 2 $6-Br_Tryptophan A . no native no no . . 'Residues 2 and 3' 26743 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EeCentrocin_1 _Entity.Sf_category entity _Entity.Sf_framecode EeCentrocin_1 _Entity.Entry_ID 26743 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EeCentrocin_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 ; GWWRRTVDKVRNAGRKVAGF ASKACGALGH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'W2 and W3 are brominated in the 6 position, and these two residues are racemic (BTR)' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment HC _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4835.241 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 26743 1 2 2 TRP . 26743 1 3 3 TRP . 26743 1 4 4 ARG . 26743 1 5 5 ARG . 26743 1 6 6 THR . 26743 1 7 7 VAL . 26743 1 8 8 ASP . 26743 1 9 9 LYS . 26743 1 10 10 VAL . 26743 1 11 11 ARG . 26743 1 12 12 ASN . 26743 1 13 13 ALA . 26743 1 14 14 GLY . 26743 1 15 15 ARG . 26743 1 16 16 LYS . 26743 1 17 17 VAL . 26743 1 18 18 ALA . 26743 1 19 19 GLY . 26743 1 20 20 PHE . 26743 1 21 21 ALA . 26743 1 22 22 SER . 26743 1 23 23 LYS . 26743 1 24 24 ALA . 26743 1 25 25 CYS . 26743 1 26 26 GLY . 26743 1 27 27 ALA . 26743 1 28 28 LEU . 26743 1 29 29 GLY . 26743 1 30 30 HIS . 26743 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 . GLY 1 1 26743 1 . TRP 2 2 26743 1 . TRP 3 3 26743 1 . ARG 4 4 26743 1 . ARG 5 5 26743 1 . THR 6 6 26743 1 . VAL 7 7 26743 1 . ASP 8 8 26743 1 . LYS 9 9 26743 1 . VAL 10 10 26743 1 . ARG 11 11 26743 1 . ASN 12 12 26743 1 . ALA 13 13 26743 1 . GLY 14 14 26743 1 . ARG 15 15 26743 1 . LYS 16 16 26743 1 . VAL 17 17 26743 1 . ALA 18 18 26743 1 . GLY 19 19 26743 1 . PHE 20 20 26743 1 . ALA 21 21 26743 1 . SER 22 22 26743 1 . LYS 23 23 26743 1 . ALA 24 24 26743 1 . CYS 25 25 26743 1 . GLY 26 26 26743 1 . ALA 27 27 26743 1 . LEU 28 28 26743 1 . GLY 29 29 26743 1 . HIS 30 30 26743 1 stop_ save_ save_6-Br_Tryptophan _Entity.Sf_category entity _Entity.Sf_framecode 6-Br_Tryptophan _Entity.Entry_ID 26743 _Entity.ID 2 _Entity.BMRB_code BTR _Entity.Name 6-BROMO-TRYPTOPHAN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 283.121 _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 6-BROMO-TRYPTOPHAN BMRB 26743 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 6-BROMO-TRYPTOPHAN BMRB 26743 2 BTR 'Three letter code' 26743 2 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 1 BTR $chem_comp_BTR 26743 2 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 26743 _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 $EeCentrocin_1 . 7648 organism . 'Echinus esculentus' 'sea urchins' . . Eukaryota Metazoa Echinus esculentus . . . . . . . . . . . . 'Synthetic sample, compared to the native peptide from Ee in smaller amounts in the article' 26743 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 26743 _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 $EeCentrocin_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 26743 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BTR _Chem_comp.Entry_ID 26743 _Chem_comp.ID BTR _Chem_comp.Provenance PDB _Chem_comp.Name 6-BROMO-TRYPTOPHAN _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code BTR _Chem_comp.PDB_code BTR _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 W _Chem_comp.Three_letter_code BTR _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/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 TRP _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 yes _Chem_comp.Formula 'C11 H11 Br N2 O2' _Chem_comp.Formula_weight 283.121 _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 InChI=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 InChI InChI 1.03 26743 BTR N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 26743 BTR N[CH](Cc1c[nH]c2cc(Br)ccc12)C(O)=O SMILES CACTVS 3.341 26743 BTR O=C(O)C(N)Cc2c1ccc(Br)cc1nc2 SMILES ACDLabs 10.04 26743 BTR OAORYCZPERQARS-VIFPVBQESA-N InChIKey InChI 1.03 26743 BTR c1cc2c(cc1Br)[nH]cc2CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 26743 BTR c1cc2c(cc1Br)[nH]cc2C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26743 BTR 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)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26743 BTR 6-bromo-L-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 26743 BTR 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 . . . . 1.186 . 4.733 . 3.141 . 0.914 1.286 3.838 1 . 26743 BTR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 0.406 . 5.029 . 1.898 . -0.261 0.455 3.543 2 . 26743 BTR C C C C . C . . N 0 . . . 1 no no . . . . 0.723 . 4.013 . 0.746 . -0.993 0.148 4.824 3 . 26743 BTR O O O O . O . . N 0 . . . 1 no no . . . . 0.837 . 4.390 . -0.428 . -0.383 0.071 5.864 4 . 26743 BTR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 0.818 . 2.706 . 1.070 . -2.321 -0.040 4.809 5 . 26743 BTR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 0.687 . 6.476 . 1.384 . 0.189 -0.850 2.886 6 . 26743 BTR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 2.094 . 7.025 . 1.660 . 0.921 -0.543 1.605 7 . 26743 BTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 2.475 . 7.800 . 2.774 . 2.239 -0.333 1.470 8 . 26743 BTR NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 yes no . . . . 3.826 . 8.184 . 2.703 . 2.540 -0.082 0.159 9 . 26743 BTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 4.276 . 7.623 . 1.520 . 1.392 -0.126 -0.600 10 . 26743 BTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 3.231 . 6.918 . 0.875 . 0.329 -0.423 0.271 11 . 26743 BTR CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . 3.455 . 6.291 . -0.378 . -0.971 -0.524 -0.225 12 . 26743 BTR CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . 4.737 . 6.343 . -0.926 . -1.203 -0.347 -1.560 13 . 26743 BTR CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 yes no . . . . 5.784 . 6.999 . -0.266 . -0.156 -0.059 -2.426 14 . 26743 BTR BR2 BR2 BR2 BR2 . BR . . N 0 . . . 0 no no . . . . 7.564 . 6.973 . -1.037 . -0.504 0.180 -4.269 15 . 26743 BTR CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . 5.566 . 7.671 . 0.941 . 1.134 0.050 -1.955 16 . 26743 BTR H H H 1HN . H . . N 0 . . . 1 no no . . . . 2.201 . 4.877 . 3.171 . 1.497 0.751 4.465 17 . 26743 BTR H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 2.186 . 4.693 . 2.948 . 1.427 1.379 2.974 18 . 26743 BTR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -0.678 . 4.940 . 2.118 . -0.924 0.992 2.865 19 . 26743 BTR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 1.010 . 2.090 . 0.372 . -2.791 -0.237 5.631 20 . 26743 BTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 0.470 . 6.536 . 0.300 . 0.852 -1.388 3.564 21 . 26743 BTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -0.028 . 7.182 . 1.848 . -0.682 -1.467 2.667 22 . 26743 BTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 1.820 . 8.058 . 3.594 . 2.957 -0.357 2.277 23 . 26743 BTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 4.354 . 8.756 . 3.370 . 3.429 0.099 -0.184 24 . 26743 BTR HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . 2.657 . 5.780 . -0.897 . -1.790 -0.746 0.441 25 . 26743 BTR HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 no no . . . . 4.922 . 5.866 . -1.878 . -2.209 -0.430 -1.945 26 . 26743 BTR HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . 6.367 . 8.213 . 1.421 . 1.942 0.274 -2.636 27 . 26743 BTR 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 . 26743 BTR 2 . SING N H no N 2 . 26743 BTR 3 . SING N H2 no N 3 . 26743 BTR 4 . SING CA C no N 4 . 26743 BTR 5 . SING CA CB no N 5 . 26743 BTR 6 . SING CA HA no N 6 . 26743 BTR 7 . DOUB C O no N 7 . 26743 BTR 8 . SING C OXT no N 8 . 26743 BTR 9 . SING OXT HXT no N 9 . 26743 BTR 10 . SING CB CG no N 10 . 26743 BTR 11 . SING CB HB2 no N 11 . 26743 BTR 12 . SING CB HB3 no N 12 . 26743 BTR 13 . DOUB CG CD1 yes N 13 . 26743 BTR 14 . SING CG CD2 yes N 14 . 26743 BTR 15 . SING CD1 NE1 yes N 15 . 26743 BTR 16 . SING CD1 HD1 no N 16 . 26743 BTR 17 . SING NE1 CE2 yes N 17 . 26743 BTR 18 . SING NE1 HE1 no N 18 . 26743 BTR 19 . DOUB CE2 CD2 yes N 19 . 26743 BTR 20 . SING CE2 CZ2 yes N 20 . 26743 BTR 21 . SING CD2 CE3 yes N 21 . 26743 BTR 22 . DOUB CE3 CZ3 yes N 22 . 26743 BTR 23 . SING CE3 HE3 no N 23 . 26743 BTR 24 . SING CZ3 CH2 yes N 24 . 26743 BTR 25 . SING CZ3 HZ3 no N 25 . 26743 BTR 26 . SING CH2 BR2 no N 26 . 26743 BTR 27 . DOUB CH2 CZ2 yes N 27 . 26743 BTR 28 . SING CZ2 HZ2 no N 28 . 26743 BTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26743 _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 'EeCentrocin 1' 'natural abundance' . . 1 $EeCentrocin_1 . . 6 . . mM . . . . 26743 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 26743 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 26743 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 26743 _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 . M 26743 1 pH 7 . pH 26743 1 pressure 1 . atm 26743 1 temperature 298 . K 26743 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 26743 _Software.ID 1 _Software.Name VNMRJ _Software.Version 3.2A _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 26743 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26743 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 26743 _Software.ID 2 _Software.Name CARA _Software.Version 1.8.4.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 26743 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26743 2 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 26743 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 26743 _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 Varian INOVA . 600 . . . 26743 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 26743 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26743 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26743 1 3 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26743 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26743 1 5 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26743 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26743 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 26743 _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 C 13 water protons . . . . ppm 88.765 internal indirect 3.976608 . . . . . 26743 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . 26743 1 N 15 water protons . . . . ppm 120.150 internal indirect 9.867660 . . . . . 26743 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 26743 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26743 1 2 '2D 1H-13C HSQC' . . . 26743 1 3 '2D 1H-13C HMBC' . . . 26743 1 4 '2D 1H-1H TOCSY' . . . 26743 1 5 '2D DQF-COSY' . . . 26743 1 6 '2D 1H-1H NOESY' . . . 26743 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 1 1 GLY H H 1 8.244 . . 1 . . . . 1 GLY H . 26743 1 2 . 1 1 1 1 GLY HA2 H 1 3.815 . . 2 . . . . 1 GLY HA2 . 26743 1 3 . 1 1 1 1 GLY HA3 H 1 3.789 . . 2 . . . . 1 GLY HA3 . 26743 1 4 . 1 1 1 1 GLY CA C 13 41.558 . . 1 . . . . 1 GLY CA . 26743 1 5 . 1 1 1 1 GLY N N 15 107.961 . . 1 . . . . 1 GLY N . 26743 1 6 . 1 1 2 2 TRP H H 1 8.595 . . 1 . . . . 2 TRP H . 26743 1 7 . 1 1 2 2 TRP HA H 1 4.559 . . 1 . . . . 2 TRP HA . 26743 1 8 . 1 1 2 2 TRP HB2 H 1 3.112 . . 2 . . . . 2 TRP HB2 . 26743 1 9 . 1 1 2 2 TRP HB3 H 1 3.019 . . 2 . . . . 2 TRP HB3 . 26743 1 10 . 1 1 2 2 TRP C C 13 174.193 . . 1 . . . . 2 TRP C . 26743 1 11 . 1 1 2 2 TRP CA C 13 56.048 . . 1 . . . . 2 TRP CA . 26743 1 12 . 1 1 2 2 TRP CB C 13 28.043 . . 1 . . . . 2 TRP CB . 26743 1 13 . 1 1 2 2 TRP CG C 13 109.464 . . 1 . . . . 2 TRP CG . 26743 1 14 . 1 1 2 2 TRP CD1 C 13 126.669 . . 1 . . . . 2 TRP CD1 . 26743 1 15 . 1 1 2 2 TRP N N 15 121.512 . . 1 . . . . 2 TRP N . 26743 1 16 . 1 1 3 3 TRP H H 1 8.408 . . 1 . . . . 3 TRP H . 26743 1 17 . 1 1 3 3 TRP HA H 1 4.600 . . 1 . . . . 3 TRP HA . 26743 1 18 . 1 1 3 3 TRP HB2 H 1 3.140 . . 2 . . . . 3 TRP HB2 . 26743 1 19 . 1 1 3 3 TRP HB3 H 1 3.118 . . 2 . . . . 3 TRP HB3 . 26743 1 20 . 1 1 3 3 TRP C C 13 174.134 . . 1 . . . . 3 TRP C . 26743 1 21 . 1 1 3 3 TRP CA C 13 56.299 . . 1 . . . . 3 TRP CA . 26743 1 22 . 1 1 3 3 TRP CB C 13 28.183 . . 1 . . . . 3 TRP CB . 26743 1 23 . 1 1 3 3 TRP CG C 13 109.864 . . 1 . . . . 3 TRP CG . 26743 1 24 . 1 1 3 3 TRP CD1 C 13 126.669 . . 1 . . . . 3 TRP CD1 . 26743 1 25 . 1 1 3 3 TRP N N 15 120.464 . . 1 . . . . 3 TRP N . 26743 1 26 . 1 1 4 4 ARG H H 1 8.081 . . 1 . . . . 4 ARG H . 26743 1 27 . 1 1 4 4 ARG HA H 1 4.270 . . 1 . . . . 4 ARG HA . 26743 1 28 . 1 1 4 4 ARG HB2 H 1 1.778 . . 2 . . . . 4 ARG HB2 . 26743 1 29 . 1 1 4 4 ARG HB3 H 1 1.701 . . 2 . . . . 4 ARG HB3 . 26743 1 30 . 1 1 4 4 ARG HG2 H 1 1.569 . . 2 . . . . 4 ARG HG2 . 26743 1 31 . 1 1 4 4 ARG HG3 H 1 1.547 . . 2 . . . . 4 ARG HG3 . 26743 1 32 . 1 1 4 4 ARG HD2 H 1 3.125 . . 1 . . . . 4 ARG HD . 26743 1 33 . 1 1 4 4 ARG HD3 H 1 3.125 . . 1 . . . . 4 ARG HD . 26743 1 34 . 1 1 4 4 ARG HE H 1 7.136 . . 1 . . . . 4 ARG HE . 26743 1 35 . 1 1 4 4 ARG CA C 13 54.448 . . 1 . . . . 4 ARG CA . 26743 1 36 . 1 1 4 4 ARG CB C 13 29.096 . . 1 . . . . 4 ARG CB . 26743 1 37 . 1 1 4 4 ARG CG C 13 25.453 . . 1 . . . . 4 ARG CG . 26743 1 38 . 1 1 4 4 ARG CD C 13 41.705 . . 1 . . . . 4 ARG CD . 26743 1 39 . 1 1 4 4 ARG CZ C 13 157.878 . . 1 . . . . 4 ARG CZ . 26743 1 40 . 1 1 4 4 ARG N N 15 120.498 . . 1 . . . . 4 ARG N . 26743 1 41 . 1 1 5 5 ARG H H 1 8.088 . . 1 . . . . 5 ARG H . 26743 1 42 . 1 1 5 5 ARG HA H 1 4.271 . . 1 . . . . 5 ARG HA . 26743 1 43 . 1 1 5 5 ARG HB2 H 1 1.783 . . 2 . . . . 5 ARG HB2 . 26743 1 44 . 1 1 5 5 ARG HB3 H 1 1.704 . . 2 . . . . 5 ARG HB3 . 26743 1 45 . 1 1 5 5 ARG HG2 H 1 1.580 . . 2 . . . . 5 ARG HG2 . 26743 1 46 . 1 1 5 5 ARG HG3 H 1 1.542 . . 2 . . . . 5 ARG HG3 . 26743 1 47 . 1 1 5 5 ARG HD2 H 1 3.134 . . 1 . . . . 5 ARG HD . 26743 1 48 . 1 1 5 5 ARG HD3 H 1 3.134 . . 1 . . . . 5 ARG HD . 26743 1 49 . 1 1 5 5 ARG CA C 13 54.245 . . 1 . . . . 5 ARG CA . 26743 1 50 . 1 1 5 5 ARG CB C 13 29.440 . . 1 . . . . 5 ARG CB . 26743 1 51 . 1 1 5 5 ARG CG C 13 25.039 . . 1 . . . . 5 ARG CG . 26743 1 52 . 1 1 5 5 ARG CZ C 13 158.078 . . 1 . . . . 5 ARG CZ . 26743 1 53 . 1 1 5 5 ARG N N 15 119.583 . . 1 . . . . 5 ARG N . 26743 1 54 . 1 1 6 6 THR H H 1 8.108 . . 1 . . . . 6 THR H . 26743 1 55 . 1 1 6 6 THR HA H 1 4.269 . . 1 . . . . 6 THR HA . 26743 1 56 . 1 1 6 6 THR HB H 1 4.118 . . 1 . . . . 6 THR HB . 26743 1 57 . 1 1 6 6 THR HG21 H 1 1.132 . . 1 . . . . 6 THR HG2 . 26743 1 58 . 1 1 6 6 THR HG22 H 1 1.132 . . 1 . . . . 6 THR HG2 . 26743 1 59 . 1 1 6 6 THR HG23 H 1 1.132 . . 1 . . . . 6 THR HG2 . 26743 1 60 . 1 1 6 6 THR CA C 13 60.287 . . 1 . . . . 6 THR CA . 26743 1 61 . 1 1 6 6 THR CB C 13 68.228 . . 1 . . . . 6 THR CB . 26743 1 62 . 1 1 6 6 THR CG2 C 13 20.061 . . 1 . . . . 6 THR CG2 . 26743 1 63 . 1 1 6 6 THR N N 15 116.218 . . 1 . . . . 6 THR N . 26743 1 64 . 1 1 7 7 VAL H H 1 8.170 . . 1 . . . . 7 VAL H . 26743 1 65 . 1 1 7 7 VAL HA H 1 4.075 . . 1 . . . . 7 VAL HA . 26743 1 66 . 1 1 7 7 VAL HB H 1 2.017 . . 1 . . . . 7 VAL HB . 26743 1 67 . 1 1 7 7 VAL HG11 H 1 0.876 . . 2 . . . . 7 VAL HG1 . 26743 1 68 . 1 1 7 7 VAL HG12 H 1 0.876 . . 2 . . . . 7 VAL HG1 . 26743 1 69 . 1 1 7 7 VAL HG13 H 1 0.876 . . 2 . . . . 7 VAL HG1 . 26743 1 70 . 1 1 7 7 VAL HG21 H 1 0.862 . . 2 . . . . 7 VAL HG2 . 26743 1 71 . 1 1 7 7 VAL HG22 H 1 0.862 . . 2 . . . . 7 VAL HG2 . 26743 1 72 . 1 1 7 7 VAL HG23 H 1 0.862 . . 2 . . . . 7 VAL HG2 . 26743 1 73 . 1 1 7 7 VAL CA C 13 60.602 . . 1 . . . . 7 VAL CA . 26743 1 74 . 1 1 7 7 VAL CB C 13 31.419 . . 1 . . . . 7 VAL CB . 26743 1 75 . 1 1 7 7 VAL CG1 C 13 19.194 . . 2 . . . . 7 VAL CG1 . 26743 1 76 . 1 1 7 7 VAL CG2 C 13 18.691 . . 2 . . . . 7 VAL CG2 . 26743 1 77 . 1 1 7 7 VAL N N 15 122.146 . . 1 . . . . 7 VAL N . 26743 1 78 . 1 1 8 8 ASP H H 1 8.481 . . 1 . . . . 8 ASP H . 26743 1 79 . 1 1 8 8 ASP HA H 1 4.645 . . 1 . . . . 8 ASP HA . 26743 1 80 . 1 1 8 8 ASP HB2 H 1 2.841 . . 2 . . . . 8 ASP HB2 . 26743 1 81 . 1 1 8 8 ASP HB3 H 1 2.724 . . 2 . . . . 8 ASP HB3 . 26743 1 82 . 1 1 8 8 ASP C C 13 173.437 . . 1 . . . . 8 ASP C . 26743 1 83 . 1 1 8 8 ASP CA C 13 51.647 . . 1 . . . . 8 ASP CA . 26743 1 84 . 1 1 8 8 ASP CB C 13 37.010 . . 1 . . . . 8 ASP CB . 26743 1 85 . 1 1 8 8 ASP N N 15 123.290 . . 1 . . . . 8 ASP N . 26743 1 86 . 1 1 9 9 LYS H H 1 8.318 . . 1 . . . . 9 LYS H . 26743 1 87 . 1 1 9 9 LYS HA H 1 4.262 . . 1 . . . . 9 LYS HA . 26743 1 88 . 1 1 9 9 LYS HB2 H 1 1.783 . . 2 . . . . 9 LYS HB2 . 26743 1 89 . 1 1 9 9 LYS HB3 H 1 1.702 . . 2 . . . . 9 LYS HB3 . 26743 1 90 . 1 1 9 9 LYS HG2 H 1 1.337 . . 1 . . . . 9 LYS HG . 26743 1 91 . 1 1 9 9 LYS HG3 H 1 1.337 . . 1 . . . . 9 LYS HG . 26743 1 92 . 1 1 9 9 LYS HD2 H 1 1.631 . . 1 . . . . 9 LYS HD . 26743 1 93 . 1 1 9 9 LYS HD3 H 1 1.631 . . 1 . . . . 9 LYS HD . 26743 1 94 . 1 1 9 9 LYS HE2 H 1 2.936 . . 1 . . . . 9 LYS HE . 26743 1 95 . 1 1 9 9 LYS HE3 H 1 2.936 . . 1 . . . . 9 LYS HE . 26743 1 96 . 1 1 9 9 LYS C C 13 174.986 . . 1 . . . . 9 LYS C . 26743 1 97 . 1 1 9 9 LYS CA C 13 54.627 . . 1 . . . . 9 LYS CA . 26743 1 98 . 1 1 9 9 LYS CB C 13 31.526 . . 1 . . . . 9 LYS CB . 26743 1 99 . 1 1 9 9 LYS CG C 13 23.186 . . 1 . . . . 9 LYS CG . 26743 1 100 . 1 1 9 9 LYS CD C 13 27.678 . . 1 . . . . 9 LYS CD . 26743 1 101 . 1 1 9 9 LYS N N 15 122.725 . . 1 . . . . 9 LYS N . 26743 1 102 . 1 1 10 10 VAL H H 1 8.059 . . 1 . . . . 10 VAL H . 26743 1 103 . 1 1 10 10 VAL HA H 1 4.028 . . 1 . . . . 10 VAL HA . 26743 1 104 . 1 1 10 10 VAL HB H 1 2.022 . . 1 . . . . 10 VAL HB . 26743 1 105 . 1 1 10 10 VAL HG11 H 1 0.891 . . 2 . . . . 10 VAL HG1 . 26743 1 106 . 1 1 10 10 VAL HG12 H 1 0.891 . . 2 . . . . 10 VAL HG1 . 26743 1 107 . 1 1 10 10 VAL HG13 H 1 0.891 . . 2 . . . . 10 VAL HG1 . 26743 1 108 . 1 1 10 10 VAL HG21 H 1 0.866 . . 2 . . . . 10 VAL HG2 . 26743 1 109 . 1 1 10 10 VAL HG22 H 1 0.866 . . 2 . . . . 10 VAL HG2 . 26743 1 110 . 1 1 10 10 VAL HG23 H 1 0.866 . . 2 . . . . 10 VAL HG2 . 26743 1 111 . 1 1 10 10 VAL C C 13 174.757 . . 1 . . . . 10 VAL C . 26743 1 112 . 1 1 10 10 VAL CA C 13 60.931 . . 1 . . . . 10 VAL CA . 26743 1 113 . 1 1 10 10 VAL CB C 13 31.259 . . 1 . . . . 10 VAL CB . 26743 1 114 . 1 1 10 10 VAL CG1 C 13 19.286 . . 2 . . . . 10 VAL CG1 . 26743 1 115 . 1 1 10 10 VAL CG2 C 13 19.006 . . 2 . . . . 10 VAL CG2 . 26743 1 116 . 1 1 10 10 VAL N N 15 121.362 . . 1 . . . . 10 VAL N . 26743 1 117 . 1 1 11 11 ARG H H 1 8.411 . . 1 . . . . 11 ARG H . 26743 1 118 . 1 1 11 11 ARG HA H 1 4.271 . . 1 . . . . 11 ARG HA . 26743 1 119 . 1 1 11 11 ARG HB2 H 1 1.774 . . 2 . . . . 11 ARG HB2 . 26743 1 120 . 1 1 11 11 ARG HB3 H 1 1.700 . . 2 . . . . 11 ARG HB3 . 26743 1 121 . 1 1 11 11 ARG HG2 H 1 1.609 . . 2 . . . . 11 ARG HG2 . 26743 1 122 . 1 1 11 11 ARG HG3 H 1 1.537 . . 2 . . . . 11 ARG HG3 . 26743 1 123 . 1 1 11 11 ARG HD2 H 1 3.149 . . 1 . . . . 11 ARG HD . 26743 1 124 . 1 1 11 11 ARG HD3 H 1 3.149 . . 1 . . . . 11 ARG HD . 26743 1 125 . 1 1 11 11 ARG HE H 1 7.133 . . 1 . . . . 11 ARG HE . 26743 1 126 . 1 1 11 11 ARG C C 13 174.721 . . 1 . . . . 11 ARG C . 26743 1 127 . 1 1 11 11 ARG CA C 13 54.521 . . 1 . . . . 11 ARG CA . 26743 1 128 . 1 1 11 11 ARG CB C 13 29.399 . . 1 . . . . 11 ARG CB . 26743 1 129 . 1 1 11 11 ARG CG C 13 25.372 . . 1 . . . . 11 ARG CG . 26743 1 130 . 1 1 11 11 ARG CD C 13 41.661 . . 1 . . . . 11 ARG CD . 26743 1 131 . 1 1 11 11 ARG CZ C 13 157.878 . . 1 . . . . 11 ARG CZ . 26743 1 132 . 1 1 11 11 ARG N N 15 125.134 . . 1 . . . . 11 ARG N . 26743 1 133 . 1 1 12 12 ASN H H 1 8.453 . . 1 . . . . 12 ASN H . 26743 1 134 . 1 1 12 12 ASN HA H 1 4.633 . . 1 . . . . 12 ASN HA . 26743 1 135 . 1 1 12 12 ASN HB2 H 1 2.784 . . 2 . . . . 12 ASN HB2 . 26743 1 136 . 1 1 12 12 ASN HB3 H 1 2.711 . . 2 . . . . 12 ASN HB3 . 26743 1 137 . 1 1 12 12 ASN HD21 H 1 6.879 . . 2 . . . . 12 ASN HD21 . 26743 1 138 . 1 1 12 12 ASN HD22 H 1 7.581 . . 2 . . . . 12 ASN HD22 . 26743 1 139 . 1 1 12 12 ASN C C 13 173.437 . . 1 . . . . 12 ASN C . 26743 1 140 . 1 1 12 12 ASN CA C 13 51.647 . . 1 . . . . 12 ASN CA . 26743 1 141 . 1 1 12 12 ASN CB C 13 37.205 . . 1 . . . . 12 ASN CB . 26743 1 142 . 1 1 12 12 ASN N N 15 120.275 . . 1 . . . . 12 ASN N . 26743 1 143 . 1 1 12 12 ASN ND2 N 15 112.768 . . 1 . . . . 12 ASN ND2 . 26743 1 144 . 1 1 13 13 ALA H H 1 8.332 . . 1 . . . . 13 ALA H . 26743 1 145 . 1 1 13 13 ALA HA H 1 4.268 . . 1 . . . . 13 ALA HA . 26743 1 146 . 1 1 13 13 ALA HB1 H 1 1.356 . . 1 . . . . 13 ALA HB . 26743 1 147 . 1 1 13 13 ALA HB2 H 1 1.356 . . 1 . . . . 13 ALA HB . 26743 1 148 . 1 1 13 13 ALA HB3 H 1 1.356 . . 1 . . . . 13 ALA HB . 26743 1 149 . 1 1 13 13 ALA C C 13 176.481 . . 1 . . . . 13 ALA C . 26743 1 150 . 1 1 13 13 ALA CA C 13 50.908 . . 1 . . . . 13 ALA CA . 26743 1 151 . 1 1 13 13 ALA CB C 13 17.705 . . 1 . . . . 13 ALA CB . 26743 1 152 . 1 1 13 13 ALA N N 15 124.727 . . 1 . . . . 13 ALA N . 26743 1 153 . 1 1 14 14 GLY H H 1 8.299 . . 1 . . . . 14 GLY H . 26743 1 154 . 1 1 14 14 GLY HA2 H 1 3.867 . . 2 . . . . 14 GLY HA2 . 26743 1 155 . 1 1 14 14 GLY HA3 H 1 3.840 . . 2 . . . . 14 GLY HA3 . 26743 1 156 . 1 1 14 14 GLY C C 13 172.447 . . 1 . . . . 14 GLY C . 26743 1 157 . 1 1 14 14 GLY CA C 13 43.692 . . 1 . . . . 14 GLY CA . 26743 1 158 . 1 1 14 14 GLY N N 15 109.038 . . 1 . . . . 14 GLY N . 26743 1 159 . 1 1 15 15 ARG H H 1 8.073 . . 1 . . . . 15 ARG H . 26743 1 160 . 1 1 15 15 ARG HA H 1 4.276 . . 1 . . . . 15 ARG HA . 26743 1 161 . 1 1 15 15 ARG HB2 H 1 1.775 . . 2 . . . . 15 ARG HB2 . 26743 1 162 . 1 1 15 15 ARG HB3 H 1 1.703 . . 2 . . . . 15 ARG HB3 . 26743 1 163 . 1 1 15 15 ARG HG2 H 1 1.566 . . 2 . . . . 15 ARG HG2 . 26743 1 164 . 1 1 15 15 ARG HG3 H 1 1.538 . . 2 . . . . 15 ARG HG3 . 26743 1 165 . 1 1 15 15 ARG HD2 H 1 3.111 . . 1 . . . . 15 ARG HD . 26743 1 166 . 1 1 15 15 ARG HD3 H 1 3.111 . . 1 . . . . 15 ARG HD . 26743 1 167 . 1 1 15 15 ARG HE H 1 7.132 . . 1 . . . . 15 ARG HE . 26743 1 168 . 1 1 15 15 ARG C C 13 174.941 . . 1 . . . . 15 ARG C . 26743 1 169 . 1 1 15 15 ARG CA C 13 54.150 . . 1 . . . . 15 ARG CA . 26743 1 170 . 1 1 15 15 ARG CB C 13 29.162 . . 1 . . . . 15 ARG CB . 26743 1 171 . 1 1 15 15 ARG CG C 13 25.565 . . 1 . . . . 15 ARG CG . 26743 1 172 . 1 1 15 15 ARG CD C 13 41.645 . . 1 . . . . 15 ARG CD . 26743 1 173 . 1 1 15 15 ARG N N 15 120.503 . . 1 . . . . 15 ARG N . 26743 1 174 . 1 1 16 16 LYS H H 1 8.396 . . 1 . . . . 16 LYS H . 26743 1 175 . 1 1 16 16 LYS HA H 1 4.286 . . 1 . . . . 16 LYS HA . 26743 1 176 . 1 1 16 16 LYS HB2 H 1 1.772 . . 2 . . . . 16 LYS HB2 . 26743 1 177 . 1 1 16 16 LYS HB3 H 1 1.698 . . 2 . . . . 16 LYS HB3 . 26743 1 178 . 1 1 16 16 LYS HG2 H 1 1.396 . . 1 . . . . 16 LYS HG . 26743 1 179 . 1 1 16 16 LYS HG3 H 1 1.396 . . 1 . . . . 16 LYS HG . 26743 1 180 . 1 1 16 16 LYS HD2 H 1 1.626 . . 1 . . . . 16 LYS HD . 26743 1 181 . 1 1 16 16 LYS HD3 H 1 1.626 . . 1 . . . . 16 LYS HD . 26743 1 182 . 1 1 16 16 LYS HE2 H 1 2.932 . . 1 . . . . 16 LYS HE . 26743 1 183 . 1 1 16 16 LYS HE3 H 1 2.932 . . 1 . . . . 16 LYS HE . 26743 1 184 . 1 1 16 16 LYS C C 13 174.977 . . 1 . . . . 16 LYS C . 26743 1 185 . 1 1 16 16 LYS CA C 13 54.848 . . 1 . . . . 16 LYS CA . 26743 1 186 . 1 1 16 16 LYS CB C 13 31.454 . . 1 . . . . 16 LYS CB . 26743 1 187 . 1 1 16 16 LYS CG C 13 23.037 . . 1 . . . . 16 LYS CG . 26743 1 188 . 1 1 16 16 LYS CD C 13 27.517 . . 1 . . . . 16 LYS CD . 26743 1 189 . 1 1 16 16 LYS CE C 13 41.480 . . 1 . . . . 16 LYS CE . 26743 1 190 . 1 1 16 16 LYS N N 15 123.483 . . 1 . . . . 16 LYS N . 26743 1 191 . 1 1 17 17 VAL H H 1 8.157 . . 1 . . . . 17 VAL H . 26743 1 192 . 1 1 17 17 VAL HA H 1 4.075 . . 1 . . . . 17 VAL HA . 26743 1 193 . 1 1 17 17 VAL HB H 1 2.013 . . 1 . . . . 17 VAL HB . 26743 1 194 . 1 1 17 17 VAL HG11 H 1 0.881 . . 2 . . . . 17 VAL HG1 . 26743 1 195 . 1 1 17 17 VAL HG12 H 1 0.881 . . 2 . . . . 17 VAL HG1 . 26743 1 196 . 1 1 17 17 VAL HG13 H 1 0.881 . . 2 . . . . 17 VAL HG1 . 26743 1 197 . 1 1 17 17 VAL HG21 H 1 0.860 . . 2 . . . . 17 VAL HG2 . 26743 1 198 . 1 1 17 17 VAL HG22 H 1 0.860 . . 2 . . . . 17 VAL HG2 . 26743 1 199 . 1 1 17 17 VAL HG23 H 1 0.860 . . 2 . . . . 17 VAL HG2 . 26743 1 200 . 1 1 17 17 VAL CA C 13 60.554 . . 1 . . . . 17 VAL CA . 26743 1 201 . 1 1 17 17 VAL CB C 13 31.334 . . 1 . . . . 17 VAL CB . 26743 1 202 . 1 1 17 17 VAL CG1 C 13 19.237 . . 2 . . . . 17 VAL CG1 . 26743 1 203 . 1 1 17 17 VAL CG2 C 13 19.069 . . 2 . . . . 17 VAL CG2 . 26743 1 204 . 1 1 17 17 VAL N N 15 121.881 . . 1 . . . . 17 VAL N . 26743 1 205 . 1 1 18 18 ALA H H 1 8.388 . . 1 . . . . 18 ALA H . 26743 1 206 . 1 1 18 18 ALA HA H 1 4.271 . . 1 . . . . 18 ALA HA . 26743 1 207 . 1 1 18 18 ALA HB1 H 1 1.328 . . 1 . . . . 18 ALA HB . 26743 1 208 . 1 1 18 18 ALA HB2 H 1 1.328 . . 1 . . . . 18 ALA HB . 26743 1 209 . 1 1 18 18 ALA HB3 H 1 1.328 . . 1 . . . . 18 ALA HB . 26743 1 210 . 1 1 18 18 ALA C C 13 176.481 . . 1 . . . . 18 ALA C . 26743 1 211 . 1 1 18 18 ALA CA C 13 50.646 . . 1 . . . . 18 ALA CA . 26743 1 212 . 1 1 18 18 ALA CB C 13 17.582 . . 1 . . . . 18 ALA CB . 26743 1 213 . 1 1 18 18 ALA N N 15 128.071 . . 1 . . . . 18 ALA N . 26743 1 214 . 1 1 19 19 GLY H H 1 8.265 . . 1 . . . . 19 GLY H . 26743 1 215 . 1 1 19 19 GLY HA2 H 1 3.837 . . 2 . . . . 19 GLY HA2 . 26743 1 216 . 1 1 19 19 GLY HA3 H 1 3.825 . . 2 . . . . 19 GLY HA3 . 26743 1 217 . 1 1 19 19 GLY C C 13 172.484 . . 1 . . . . 19 GLY C . 26743 1 218 . 1 1 19 19 GLY CA C 13 43.608 . . 1 . . . . 19 GLY CA . 26743 1 219 . 1 1 19 19 GLY N N 15 108.031 . . 1 . . . . 19 GLY N . 26743 1 220 . 1 1 20 20 PHE H H 1 8.051 . . 1 . . . . 20 PHE H . 26743 1 221 . 1 1 20 20 PHE HA H 1 4.551 . . 1 . . . . 20 PHE HA . 26743 1 222 . 1 1 20 20 PHE HB2 H 1 3.101 . . 2 . . . . 20 PHE HB2 . 26743 1 223 . 1 1 20 20 PHE HB3 H 1 2.981 . . 2 . . . . 20 PHE HB3 . 26743 1 224 . 1 1 20 20 PHE HD1 H 1 7.212 . . 1 . . . . 20 PHE HD . 26743 1 225 . 1 1 20 20 PHE HD2 H 1 7.212 . . 1 . . . . 20 PHE HD . 26743 1 226 . 1 1 20 20 PHE HE1 H 1 7.317 . . 1 . . . . 20 PHE HE . 26743 1 227 . 1 1 20 20 PHE HE2 H 1 7.317 . . 1 . . . . 20 PHE HE . 26743 1 228 . 1 1 20 20 PHE HZ H 1 7.273 . . 1 . . . . 20 PHE HZ . 26743 1 229 . 1 1 20 20 PHE C C 13 174.126 . . 1 . . . . 20 PHE C . 26743 1 230 . 1 1 20 20 PHE CA C 13 56.059 . . 1 . . . . 20 PHE CA . 26743 1 231 . 1 1 20 20 PHE CB C 13 38.135 . . 1 . . . . 20 PHE CB . 26743 1 232 . 1 1 20 20 PHE CZ C 13 128.166 . . 1 . . . . 20 PHE CZ . 26743 1 233 . 1 1 20 20 PHE N N 15 119.837 . . 1 . . . . 20 PHE N . 26743 1 234 . 1 1 21 21 ALA H H 1 8.249 . . 1 . . . . 21 ALA H . 26743 1 235 . 1 1 21 21 ALA HA H 1 4.275 . . 1 . . . . 21 ALA HA . 26743 1 236 . 1 1 21 21 ALA HB1 H 1 1.307 . . 1 . . . . 21 ALA HB . 26743 1 237 . 1 1 21 21 ALA HB2 H 1 1.307 . . 1 . . . . 21 ALA HB . 26743 1 238 . 1 1 21 21 ALA HB3 H 1 1.307 . . 1 . . . . 21 ALA HB . 26743 1 239 . 1 1 21 21 ALA C C 13 176.481 . . 1 . . . . 21 ALA C . 26743 1 240 . 1 1 21 21 ALA CA C 13 50.646 . . 1 . . . . 21 ALA CA . 26743 1 241 . 1 1 21 21 ALA CB C 13 17.637 . . 1 . . . . 21 ALA CB . 26743 1 242 . 1 1 21 21 ALA N N 15 125.648 . . 1 . . . . 21 ALA N . 26743 1 243 . 1 1 22 22 SER H H 1 8.146 . . 1 . . . . 22 SER H . 26743 1 244 . 1 1 22 22 SER HA H 1 4.360 . . 1 . . . . 22 SER HA . 26743 1 245 . 1 1 22 22 SER HB2 H 1 3.858 . . 2 . . . . 22 SER HB2 . 26743 1 246 . 1 1 22 22 SER HB3 H 1 3.824 . . 2 . . . . 22 SER HB3 . 26743 1 247 . 1 1 22 22 SER C C 13 173.217 . . 1 . . . . 22 SER C . 26743 1 248 . 1 1 22 22 SER CA C 13 56.682 . . 1 . . . . 22 SER CA . 26743 1 249 . 1 1 22 22 SER CB C 13 62.288 . . 1 . . . . 22 SER CB . 26743 1 250 . 1 1 22 22 SER N N 15 115.194 . . 1 . . . . 22 SER N . 26743 1 251 . 1 1 23 23 LYS H H 1 8.304 . . 1 . . . . 23 LYS H . 26743 1 252 . 1 1 23 23 LYS HA H 1 4.274 . . 1 . . . . 23 LYS HA . 26743 1 253 . 1 1 23 23 LYS HB2 H 1 1.787 . . 2 . . . . 23 LYS HB2 . 26743 1 254 . 1 1 23 23 LYS HB3 H 1 1.705 . . 2 . . . . 23 LYS HB3 . 26743 1 255 . 1 1 23 23 LYS HG2 H 1 1.394 . . 2 . . . . 23 LYS HG2 . 26743 1 256 . 1 1 23 23 LYS HG3 H 1 1.355 . . 2 . . . . 23 LYS HG3 . 26743 1 257 . 1 1 23 23 LYS HD2 H 1 1.629 . . 1 . . . . 23 LYS HD . 26743 1 258 . 1 1 23 23 LYS HD3 H 1 1.629 . . 1 . . . . 23 LYS HD . 26743 1 259 . 1 1 23 23 LYS HE2 H 1 2.943 . . 1 . . . . 23 LYS HE . 26743 1 260 . 1 1 23 23 LYS HE3 H 1 2.943 . . 1 . . . . 23 LYS HE . 26743 1 261 . 1 1 23 23 LYS C C 13 174.904 . . 1 . . . . 23 LYS C . 26743 1 262 . 1 1 23 23 LYS CA C 13 54.739 . . 1 . . . . 23 LYS CA . 26743 1 263 . 1 1 23 23 LYS CB C 13 31.621 . . 1 . . . . 23 LYS CB . 26743 1 264 . 1 1 23 23 LYS CG C 13 23.155 . . 1 . . . . 23 LYS CG . 26743 1 265 . 1 1 23 23 LYS CD C 13 27.519 . . 1 . . . . 23 LYS CD . 26743 1 266 . 1 1 23 23 LYS CE C 13 40.577 . . 1 . . . . 23 LYS CE . 26743 1 267 . 1 1 23 23 LYS N N 15 123.119 . . 1 . . . . 23 LYS N . 26743 1 268 . 1 1 24 24 ALA H H 1 8.279 . . 1 . . . . 24 ALA H . 26743 1 269 . 1 1 24 24 ALA HA H 1 4.277 . . 1 . . . . 24 ALA HA . 26743 1 270 . 1 1 24 24 ALA HB1 H 1 1.351 . . 1 . . . . 24 ALA HB . 26743 1 271 . 1 1 24 24 ALA HB2 H 1 1.351 . . 1 . . . . 24 ALA HB . 26743 1 272 . 1 1 24 24 ALA HB3 H 1 1.351 . . 1 . . . . 24 ALA HB . 26743 1 273 . 1 1 24 24 ALA C C 13 176.433 . . 1 . . . . 24 ALA C . 26743 1 274 . 1 1 24 24 ALA CA C 13 50.846 . . 1 . . . . 24 ALA CA . 26743 1 275 . 1 1 24 24 ALA CB C 13 17.437 . . 1 . . . . 24 ALA CB . 26743 1 276 . 1 1 24 24 ALA N N 15 125.026 . . 1 . . . . 24 ALA N . 26743 1 277 . 1 1 25 25 CYS H H 1 8.303 . . 1 . . . . 25 CYS H . 26743 1 278 . 1 1 25 25 CYS HA H 1 4.458 . . 1 . . . . 25 CYS HA . 26743 1 279 . 1 1 25 25 CYS HB2 H 1 2.911 . . 1 . . . . 25 CYS HB . 26743 1 280 . 1 1 25 25 CYS HB3 H 1 2.911 . . 1 . . . . 25 CYS HB . 26743 1 281 . 1 1 25 25 CYS C C 13 173.621 . . 1 . . . . 25 CYS C . 26743 1 282 . 1 1 25 25 CYS CA C 13 56.969 . . 1 . . . . 25 CYS CA . 26743 1 283 . 1 1 25 25 CYS CB C 13 26.517 . . 1 . . . . 25 CYS CB . 26743 1 284 . 1 1 25 25 CYS N N 15 118.341 . . 1 . . . . 25 CYS N . 26743 1 285 . 1 1 26 26 GLY H H 1 8.393 . . 1 . . . . 26 GLY H . 26743 1 286 . 1 1 26 26 GLY HA2 H 1 3.916 . . 2 . . . . 26 GLY HA2 . 26743 1 287 . 1 1 26 26 GLY HA3 H 1 3.863 . . 2 . . . . 26 GLY HA3 . 26743 1 288 . 1 1 26 26 GLY C C 13 172.411 . . 1 . . . . 26 GLY C . 26743 1 289 . 1 1 26 26 GLY CA C 13 43.616 . . 1 . . . . 26 GLY CA . 26743 1 290 . 1 1 26 26 GLY N N 15 111.267 . . 1 . . . . 26 GLY N . 26743 1 291 . 1 1 27 27 ALA H H 1 8.160 . . 1 . . . . 27 ALA H . 26743 1 292 . 1 1 27 27 ALA HA H 1 4.278 . . 1 . . . . 27 ALA HA . 26743 1 293 . 1 1 27 27 ALA HB1 H 1 1.337 . . 1 . . . . 27 ALA HB . 26743 1 294 . 1 1 27 27 ALA HB2 H 1 1.337 . . 1 . . . . 27 ALA HB . 26743 1 295 . 1 1 27 27 ALA HB3 H 1 1.337 . . 1 . . . . 27 ALA HB . 26743 1 296 . 1 1 27 27 ALA C C 13 176.311 . . 1 . . . . 27 ALA C . 26743 1 297 . 1 1 27 27 ALA CA C 13 50.987 . . 1 . . . . 27 ALA CA . 26743 1 298 . 1 1 27 27 ALA CB C 13 17.727 . . 1 . . . . 27 ALA CB . 26743 1 299 . 1 1 27 27 ALA N N 15 123.749 . . 1 . . . . 27 ALA N . 26743 1 300 . 1 1 28 28 LEU H H 1 8.209 . . 1 . . . . 28 LEU H . 26743 1 301 . 1 1 28 28 LEU HA H 1 4.284 . . 1 . . . . 28 LEU HA . 26743 1 302 . 1 1 28 28 LEU HB2 H 1 1.630 . . 2 . . . . 28 LEU HB2 . 26743 1 303 . 1 1 28 28 LEU HB3 H 1 1.547 . . 2 . . . . 28 LEU HB3 . 26743 1 304 . 1 1 28 28 LEU HG H 1 1.572 . . 1 . . . . 28 LEU HG . 26743 1 305 . 1 1 28 28 LEU HD11 H 1 0.896 . . 2 . . . . 28 LEU HD1 . 26743 1 306 . 1 1 28 28 LEU HD12 H 1 0.896 . . 2 . . . . 28 LEU HD1 . 26743 1 307 . 1 1 28 28 LEU HD13 H 1 0.896 . . 2 . . . . 28 LEU HD1 . 26743 1 308 . 1 1 28 28 LEU HD21 H 1 0.839 . . 2 . . . . 28 LEU HD2 . 26743 1 309 . 1 1 28 28 LEU HD22 H 1 0.839 . . 2 . . . . 28 LEU HD2 . 26743 1 310 . 1 1 28 28 LEU HD23 H 1 0.839 . . 2 . . . . 28 LEU HD2 . 26743 1 311 . 1 1 28 28 LEU CA C 13 54.648 . . 1 . . . . 28 LEU CA . 26743 1 312 . 1 1 28 28 LEU CB C 13 40.581 . . 1 . . . . 28 LEU CB . 26743 1 313 . 1 1 28 28 LEU CG C 13 17.608 . . 1 . . . . 28 LEU CG . 26743 1 314 . 1 1 28 28 LEU CD1 C 13 23.456 . . 2 . . . . 28 LEU CD1 . 26743 1 315 . 1 1 28 28 LEU CD2 C 13 21.799 . . 2 . . . . 28 LEU CD2 . 26743 1 316 . 1 1 28 28 LEU N N 15 120.826 . . 1 . . . . 28 LEU N . 26743 1 317 . 1 1 29 29 GLY H H 1 8.336 . . 1 . . . . 29 GLY H . 26743 1 318 . 1 1 29 29 GLY HA2 H 1 3.890 . . 2 . . . . 29 GLY HA2 . 26743 1 319 . 1 1 29 29 GLY HA3 H 1 3.870 . . 2 . . . . 29 GLY HA3 . 26743 1 320 . 1 1 29 29 GLY C C 13 172.411 . . 1 . . . . 29 GLY C . 26743 1 321 . 1 1 29 29 GLY CA C 13 43.662 . . 1 . . . . 29 GLY CA . 26743 1 322 . 1 1 29 29 GLY N N 15 107.774 . . 1 . . . . 29 GLY N . 26743 1 323 . 1 1 30 30 HIS H H 1 8.079 . . 1 . . . . 30 HIS H . 26743 1 324 . 1 1 30 30 HIS HA H 1 4.617 . . 1 . . . . 30 HIS HA . 26743 1 325 . 1 1 30 30 HIS HB2 H 1 3.274 . . 2 . . . . 30 HIS HB2 . 26743 1 326 . 1 1 30 30 HIS HB3 H 1 3.119 . . 2 . . . . 30 HIS HB3 . 26743 1 327 . 1 1 30 30 HIS HD2 H 1 7.213 . . 1 . . . . 30 HIS HD2 . 26743 1 328 . 1 1 30 30 HIS HE1 H 1 8.553 . . 1 . . . . 30 HIS HE1 . 26743 1 329 . 1 1 30 30 HIS C C 13 175.674 . . 1 . . . . 30 HIS C . 26743 1 330 . 1 1 30 30 HIS CA C 13 54.047 . . 1 . . . . 30 HIS CA . 26743 1 331 . 1 1 30 30 HIS CB C 13 27.700 . . 1 . . . . 30 HIS CB . 26743 1 332 . 1 1 30 30 HIS CG C 13 130.070 . . 1 . . . . 30 HIS CG . 26743 1 333 . 1 1 30 30 HIS CD2 C 13 118.066 . . 1 . . . . 30 HIS CD2 . 26743 1 334 . 1 1 30 30 HIS CE1 C 13 134.298 . . 1 . . . . 30 HIS CE1 . 26743 1 335 . 1 1 30 30 HIS N N 15 123.526 . . 1 . . . . 30 HIS N . 26743 1 stop_ save_