data_25614 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25614 _Entry.Title ; Solution structure of [B26-B29 triazole cross-linked]-insulin analogue at pH 8.0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-15 _Entry.Accession_date 2016-03-18 _Entry.Last_release_date 2016-05-24 _Entry.Original_release_date 2016-05-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Vaclav Veverka . . . . 25614 2 Rozalie Hexnerova . . . . 25614 3 Jiri Jiracek . . . . 25614 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not aplicable' 'not aplicable' . 25614 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID insulin . 25614 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25614 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 77 25614 '1H chemical shifts' 294 25614 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 . . 2016-05-24 . original BMRB . 25614 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N2W 'BMRB Entry Tracking System' 25614 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 25614 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/strep19431 _Citation.PubMed_ID 26792393 _Citation.Full_citation . _Citation.Title ; Rational steering of insulin binding specificity by intra-chain chemical crosslinking. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 6 _Citation.Journal_issue . _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 19431 _Citation.Page_last 19431 _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 Jitka Vikova . . . . 25614 1 2 Michaela Collinsova . . . . 25614 1 3 Emilia Kletvikova . . . . 25614 1 4 Milos Budesinsky . . . . 25614 1 5 Vojtech Kaplan . . . . 25614 1 6 Lenka Zakova . . . . 25614 1 7 Vaclav Veverka . . . . 25614 1 8 Rozalie Hexnerova . . . . 25614 1 9 Roberto 'Terazona Avino' J. . . . 25614 1 10 Jana Strakova . . . . 25614 1 11 Irena Selicharova . . . . 25614 1 12 Vaclav Venek . . . . 25614 1 13 Daniel Wright W. . . . 25614 1 14 Christopher Watson J. . . . 25614 1 15 Johan Turkenburg P. . . . 25614 1 16 Andrzej Brzozowski M. . . . 25614 1 17 Jiri Jiracek . . . . 25614 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25614 _Assembly.ID 1 _Assembly.Name 'insulin analogue' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 chain_A 1 $chain_A A . yes native no no . . . 25614 1 2 chain_B 2 $chain_B B . yes native no no . . . 25614 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 chain_A 1 CYS 6 6 SG . 1 chain_A 1 CYS 11 11 SG . chain_A 6 CYS . . chain_A 11 CYS . 25614 1 2 disulfide single . 1 chain_A 1 CYS 7 7 SG . 2 chain_B 1 CYS 7 7 SG . chain_A 7 CYS . . chain_B 7 CYS . 25614 1 3 disulfide single . 1 chain_A 1 CYS 20 20 SG . 2 chain_B 2 CYS 19 19 SG . chain_A 20 CYS . . chain_B 19 CYS . 25614 1 4 covalent single . 2 chain_B 2 NVA 26 26 CD . 2 chain_B 2 HIX 29 29 NE2 . chain_B 26 NVA . . chain_B 29 HIX . 25614 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 6 6 HG 1 6 . . 25614 1 2 . 1 1 CYS 7 7 HG 1 7 . . 25614 1 3 . 1 1 CYS 11 11 HG 1 11 . . 25614 1 4 . 1 1 CYS 20 20 HG 1 20 . . 25614 1 5 . 2 2 CYS 7 7 HG 2 7 . . 25614 1 6 . 2 2 CYS 19 19 HG 2 19 . . 25614 1 7 . 2 2 NVA 26 26 HD1 2 26 . . 25614 1 8 . 2 2 HIX 29 29 NE2 2 29 . . 25614 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_chain_A _Entity.Sf_category entity _Entity.Sf_framecode chain_A _Entity.Entry_ID 25614 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name chain_A _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GIVEQCCTSICSLYQLENYC N ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2383.700 _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 . 25614 1 2 2 ILE . 25614 1 3 3 VAL . 25614 1 4 4 GLU . 25614 1 5 5 GLN . 25614 1 6 6 CYS . 25614 1 7 7 CYS . 25614 1 8 8 THR . 25614 1 9 9 SER . 25614 1 10 10 ILE . 25614 1 11 11 CYS . 25614 1 12 12 SER . 25614 1 13 13 LEU . 25614 1 14 14 TYR . 25614 1 15 15 GLN . 25614 1 16 16 LEU . 25614 1 17 17 GLU . 25614 1 18 18 ASN . 25614 1 19 19 TYR . 25614 1 20 20 CYS . 25614 1 21 21 ASN . 25614 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 25614 1 . ILE 2 2 25614 1 . VAL 3 3 25614 1 . GLU 4 4 25614 1 . GLN 5 5 25614 1 . CYS 6 6 25614 1 . CYS 7 7 25614 1 . THR 8 8 25614 1 . SER 9 9 25614 1 . ILE 10 10 25614 1 . CYS 11 11 25614 1 . SER 12 12 25614 1 . LEU 13 13 25614 1 . TYR 14 14 25614 1 . GLN 15 15 25614 1 . LEU 16 16 25614 1 . GLU 17 17 25614 1 . ASN 18 18 25614 1 . TYR 19 19 25614 1 . CYS 20 20 25614 1 . ASN 21 21 25614 1 stop_ save_ save_chain_B _Entity.Sf_category entity _Entity.Sf_framecode chain_B _Entity.Entry_ID 25614 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name chain_B _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FVNQHLCGSHLVEALYLVCG ERGFFXTPXT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _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 disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3810.370 _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 PHE . 25614 2 2 2 VAL . 25614 2 3 3 ASN . 25614 2 4 4 GLN . 25614 2 5 5 HIS . 25614 2 6 6 LEU . 25614 2 7 7 CYS . 25614 2 8 8 GLY . 25614 2 9 9 SER . 25614 2 10 10 HIS . 25614 2 11 11 LEU . 25614 2 12 12 VAL . 25614 2 13 13 GLU . 25614 2 14 14 ALA . 25614 2 15 15 LEU . 25614 2 16 16 TYR . 25614 2 17 17 LEU . 25614 2 18 18 VAL . 25614 2 19 19 CYS . 25614 2 20 20 GLY . 25614 2 21 21 GLU . 25614 2 22 22 ARG . 25614 2 23 23 GLY . 25614 2 24 24 PHE . 25614 2 25 25 PHE . 25614 2 26 26 NVA . 25614 2 27 27 THR . 25614 2 28 28 PRO . 25614 2 29 29 HIX . 25614 2 30 30 THR . 25614 2 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 . PHE 1 1 25614 2 . VAL 2 2 25614 2 . ASN 3 3 25614 2 . GLN 4 4 25614 2 . HIS 5 5 25614 2 . LEU 6 6 25614 2 . CYS 7 7 25614 2 . GLY 8 8 25614 2 . SER 9 9 25614 2 . HIS 10 10 25614 2 . LEU 11 11 25614 2 . VAL 12 12 25614 2 . GLU 13 13 25614 2 . ALA 14 14 25614 2 . LEU 15 15 25614 2 . TYR 16 16 25614 2 . LEU 17 17 25614 2 . VAL 18 18 25614 2 . CYS 19 19 25614 2 . GLY 20 20 25614 2 . GLU 21 21 25614 2 . ARG 22 22 25614 2 . GLY 23 23 25614 2 . PHE 24 24 25614 2 . PHE 25 25 25614 2 . NVA 26 26 25614 2 . THR 27 27 25614 2 . PRO 28 28 25614 2 . HIX 29 29 25614 2 . THR 30 30 25614 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 25614 _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 $chain_A . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 25614 1 2 2 $chain_B . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 25614 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 25614 _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 $chain_A . 'chemical synthesis' . . . . . . . . . . . . . . . . 25614 1 2 2 $chain_B . 'chemical synthesis' . . . . . . . . . . . . . . . . 25614 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NVA _Chem_comp.Entry_ID 25614 _Chem_comp.ID NVA _Chem_comp.Provenance PDB _Chem_comp.Name NORVALINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NVA _Chem_comp.PDB_code NVA _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 2PI _Chem_comp.One_letter_code V _Chem_comp.Three_letter_code NVA _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/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 VAL _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 H11 N O2' _Chem_comp.Formula_weight 117.146 _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 1B6H _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 CCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 25614 NVA CCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25614 NVA CCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 25614 NVA CCC[CH](N)C(O)=O SMILES CACTVS 3.341 25614 NVA InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChI InChI 1.03 25614 NVA O=C(O)C(N)CCC SMILES ACDLabs 10.04 25614 NVA SNDPXSYFESPGGJ-BYPYZUCNSA-N InChIKey InChI 1.03 25614 NVA 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-aminopentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25614 NVA L-norvaline 'SYSTEMATIC NAME' ACDLabs 10.04 25614 NVA 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 . . . . 5.052 . 19.622 . 15.370 . -1.741 0.351 -0.140 1 . 25614 NVA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 3.957 . 20.256 . 16.086 . -0.286 0.521 -0.257 2 . 25614 NVA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.313 . 21.718 . 16.419 . 0.406 -0.225 0.884 3 . 25614 NVA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 5.354 . 21.645 . 17.583 . -0.067 0.339 2.225 4 . 25614 NVA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 5.527 . 22.988 . 18.243 . 0.626 -0.406 3.366 5 . 25614 NVA C C C C . C . . N 0 . . . 1 no no . . . . 2.649 . 20.239 . 15.314 . 0.179 -0.035 -1.577 6 . 25614 NVA O O O O . O . . N 0 . . . 1 no no . . . . 2.621 . 20.539 . 14.126 . -0.413 -0.955 -2.088 7 . 25614 NVA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 1.578 . 19.885 . 16.021 . 1.254 0.490 -2.185 8 . 25614 NVA H H H 1HN . H . . N 0 . . . 1 no no . . . . 4.816 . 18.654 . 15.149 . -1.993 0.640 0.793 9 . 25614 NVA H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 5.932 . 19.692 . 15.880 . -1.923 -0.639 -0.196 10 . 25614 NVA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.810 . 19.660 . 17.017 . -0.038 1.581 -0.201 11 . 25614 NVA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 4.667 . 22.303 . 15.538 . 1.485 -0.099 0.798 12 . 25614 NVA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.425 . 22.352 . 16.651 . 0.158 -1.285 0.829 13 . 25614 NVA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 5.086 . 20.855 . 18.323 . -1.146 0.214 2.311 14 . 25614 NVA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 6.328 . 21.230 . 17.235 . 0.180 1.399 2.280 15 . 25614 NVA HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . 6.269 . 22.935 . 19.073 . 0.288 -0.004 4.321 16 . 25614 NVA HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . 5.794 . 23.777 . 17.502 . 0.378 -1.466 3.311 17 . 25614 NVA HD3 HD3 HD3 3HD . H . . N 0 . . . 1 no no . . . . 4.552 . 23.403 . 18.590 . 1.705 -0.281 3.280 18 . 25614 NVA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 0.759 . 19.874 . 15.538 . 1.553 0.133 -3.033 19 . 25614 NVA 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 . 25614 NVA 2 . SING N H no N 2 . 25614 NVA 3 . SING N H2 no N 3 . 25614 NVA 4 . SING CA CB no N 4 . 25614 NVA 5 . SING CA C no N 5 . 25614 NVA 6 . SING CA HA no N 6 . 25614 NVA 7 . SING CB CG no N 7 . 25614 NVA 8 . SING CB HB2 no N 8 . 25614 NVA 9 . SING CB HB3 no N 9 . 25614 NVA 10 . SING CG CD no N 10 . 25614 NVA 11 . SING CG HG2 no N 11 . 25614 NVA 12 . SING CG HG3 no N 12 . 25614 NVA 13 . SING CD HD1 no N 13 . 25614 NVA 14 . SING CD HD2 no N 14 . 25614 NVA 15 . SING CD HD3 no N 15 . 25614 NVA 16 . DOUB C O no N 16 . 25614 NVA 17 . SING C OXT no N 17 . 25614 NVA 18 . SING OXT HXT no N 18 . 25614 NVA stop_ save_ save_chem_comp_HIX _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HIX _Chem_comp.Entry_ID 25614 _Chem_comp.ID HIX _Chem_comp.Provenance PDB _Chem_comp.Name 3-(1H-1,2,3-triazol-5-yl)-L-alanine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HIX _Chem_comp.PDB_code HIX _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2016-01-30 _Chem_comp.Modified_date 2016-01-30 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HIX _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/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 ALA _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 'C5 H8 N4 O2' _Chem_comp.Formula_weight 156.143 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2N2V _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/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1 InChI InChI 1.03 25614 HIX NC(C(O)=O)Cc1nnnc1 SMILES ACDLabs 12.01 25614 HIX N[C@@H](Cc1[nH]nnc1)C(O)=O SMILES_CANONICAL CACTVS 3.385 25614 HIX N[CH](Cc1[nH]nnc1)C(O)=O SMILES CACTVS 3.385 25614 HIX YCHNJQXUYMPHNB-BYPYZUCNSA-N InChIKey InChI 1.03 25614 HIX c1c([nH]nn1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 25614 HIX c1c([nH]nn1)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25614 HIX 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-azanyl-3-(1H-1,2,3-triazol-5-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25614 HIX 3-(1H-1,2,3-triazol-5-yl)-L-alanine 'SYSTEMATIC NAME' ACDLabs 12.01 25614 HIX 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 . . . . 11.070 . -16.395 . -8.892 . -0.839 1.480 -0.754 1 . 25614 HIX CA CA CA CA . C . . S 0 . . . 1 no no . . . . 9.750 . -16.985 . -8.539 . -1.057 0.068 -0.411 2 . 25614 HIX C C C C . C . . N 0 . . . 1 no no . . . . 9.876 . -18.475 . -8.175 . -2.501 -0.140 -0.034 3 . 25614 HIX O O O O . O . . N 0 . . . 1 no no . . . . 9.615 . -19.391 . -8.950 . -3.179 0.802 0.302 4 . 25614 HIX CB CB CB CB . C . . N 0 . . . 1 no no . . . . 8.665 . -16.733 . -9.640 . -0.162 -0.314 0.769 5 . 25614 HIX CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 8.391 . -15.252 . -9.747 . 1.284 -0.224 0.353 6 . 25614 HIX CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 9.128 . -14.365 . -10.509 . 2.009 -1.177 -0.277 7 . 25614 HIX ND1 ND1 ND1 ND1 . N . . N 0 . . . 1 yes no . . . . 7.398 . -14.511 . -9.155 . 2.116 0.828 0.529 8 . 25614 HIX NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 yes no . . . . 7.404 . -13.141 . -9.453 . 3.266 0.519 0.040 9 . 25614 HIX NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 yes no . . . . 8.517 . -13.156 . -10.304 . 3.235 -0.670 -0.449 10 . 25614 HIX H H H H . H . . N 0 . . . 1 no no . . . . 11.726 . -16.582 . -8.161 . -1.371 1.740 -1.571 11 . 25614 HIX H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 11.398 . -16.800 . -9.746 . -1.059 2.080 0.026 12 . 25614 HIX HA HA HA HA . H . . N 0 . . . 1 no no . . . . 9.396 . -16.470 . -7.634 . -0.812 -0.557 -1.270 13 . 25614 HIX HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 7.738 . -17.259 . -9.368 . -0.344 0.368 1.599 14 . 25614 HIX HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 9.030 . -17.109 . -10.607 . -0.387 -1.334 1.081 15 . 25614 HIX HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 9.989 . -14.577 . -11.125 . 1.666 -2.155 -0.582 16 . 25614 HIX HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 6.715 . -14.922 . -8.551 . 1.885 1.671 0.951 17 . 25614 HIX OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -3.034 -1.371 -0.072 18 . 25614 HIX HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.965 -1.455 0.178 19 . 25614 HIX 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 CD2 NE2 yes N 1 . 25614 HIX 2 . DOUB CD2 CG yes N 2 . 25614 HIX 3 . DOUB NE2 NE1 yes N 3 . 25614 HIX 4 . SING CG CB no N 4 . 25614 HIX 5 . SING CG ND1 yes N 5 . 25614 HIX 6 . SING CB CA no N 6 . 25614 HIX 7 . SING NE1 ND1 yes N 7 . 25614 HIX 8 . DOUB O C no N 8 . 25614 HIX 9 . SING N CA no N 9 . 25614 HIX 10 . SING CA C no N 10 . 25614 HIX 11 . SING N H no N 11 . 25614 HIX 12 . SING N H1 no N 12 . 25614 HIX 13 . SING CA HA no N 13 . 25614 HIX 14 . SING CB HB1 no N 14 . 25614 HIX 15 . SING CB HB2 no N 15 . 25614 HIX 16 . SING CD2 HD2 no N 16 . 25614 HIX 17 . SING ND1 HD1 no N 17 . 25614 HIX 18 . SING C OXT no N 18 . 25614 HIX 19 . SING OXT HXT no N 19 . 25614 HIX stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25614 _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 chain_A 'natural abundance' . . 1 $chain_A . protein 1.5 . . mM . . . . 25614 1 2 chain_B 'natural abundance' . . 2 $chain_B . protein 1.5 . . mM . . . . 25614 1 3 Tris [U-2H] . . . . . buffer 25 . . mM . . . . 25614 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25614 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 25614 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 25614 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 8.0 . pH 25614 1 pressure 1 . atm 25614 1 temperature 298 . K 25614 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25614 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25614 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25614 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer _NMR_spectrometer.Entry_ID 25614 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25614 _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 Bruker Avance . 600 . . . 25614 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 25614 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 25614 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 25614 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 25614 _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 0.00 internal direct 1.000000000 . . . . . 25614 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 25614 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 25614 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25614 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ILE HA H 1 4.073 0.020 . 1 . . . A 2 ILE HA . 25614 1 2 . 1 1 2 2 ILE HG12 H 1 1.292 0.020 . 2 . . . A 2 ILE HG12 . 25614 1 3 . 1 1 2 2 ILE HG13 H 1 1.016 0.020 . 2 . . . A 2 ILE HG13 . 25614 1 4 . 1 1 2 2 ILE HG21 H 1 0.772 0.020 . 1 . . . A 2 ILE HG21 . 25614 1 5 . 1 1 2 2 ILE HG22 H 1 0.772 0.020 . 1 . . . A 2 ILE HG22 . 25614 1 6 . 1 1 2 2 ILE HG23 H 1 0.772 0.020 . 1 . . . A 2 ILE HG23 . 25614 1 7 . 1 1 2 2 ILE HD11 H 1 0.685 0.020 . 1 . . . A 2 ILE HD11 . 25614 1 8 . 1 1 2 2 ILE HD12 H 1 0.685 0.020 . 1 . . . A 2 ILE HD12 . 25614 1 9 . 1 1 2 2 ILE HD13 H 1 0.685 0.020 . 1 . . . A 2 ILE HD13 . 25614 1 10 . 1 1 2 2 ILE CG1 C 13 28.008 0.200 . 1 . . . A 2 ILE CG1 . 25614 1 11 . 1 1 2 2 ILE CG2 C 13 17.204 0.200 . 1 . . . A 2 ILE CG2 . 25614 1 12 . 1 1 2 2 ILE CD1 C 13 14.043 0.200 . 1 . . . A 2 ILE CD1 . 25614 1 13 . 1 1 3 3 VAL H H 1 8.261 0.020 . 1 . . . A 3 VAL H . 25614 1 14 . 1 1 3 3 VAL HA H 1 3.772 0.020 . 1 . . . A 3 VAL HA . 25614 1 15 . 1 1 3 3 VAL HG11 H 1 0.970 0.020 . 1 . . . A 3 VAL HG11 . 25614 1 16 . 1 1 3 3 VAL HG12 H 1 0.970 0.020 . 1 . . . A 3 VAL HG12 . 25614 1 17 . 1 1 3 3 VAL HG13 H 1 0.970 0.020 . 1 . . . A 3 VAL HG13 . 25614 1 18 . 1 1 3 3 VAL HG21 H 1 0.935 0.020 . 1 . . . A 3 VAL HG21 . 25614 1 19 . 1 1 3 3 VAL HG22 H 1 0.935 0.020 . 1 . . . A 3 VAL HG22 . 25614 1 20 . 1 1 3 3 VAL HG23 H 1 0.935 0.020 . 1 . . . A 3 VAL HG23 . 25614 1 21 . 1 1 7 7 CYS HB2 H 1 3.328 0.020 . 2 . . . A 7 CYS HB2 . 25614 1 22 . 1 1 7 7 CYS HB3 H 1 3.787 0.020 . 2 . . . A 7 CYS HB3 . 25614 1 23 . 1 1 7 7 CYS CB C 13 39.322 0.200 . 1 . . . A 7 CYS CB . 25614 1 24 . 1 1 8 8 THR HA H 1 4.169 0.020 . 1 . . . A 8 THR HA . 25614 1 25 . 1 1 8 8 THR HB H 1 4.469 0.020 . 1 . . . A 8 THR HB . 25614 1 26 . 1 1 8 8 THR HG21 H 1 1.287 0.020 . 1 . . . A 8 THR HG21 . 25614 1 27 . 1 1 8 8 THR HG22 H 1 1.287 0.020 . 1 . . . A 8 THR HG22 . 25614 1 28 . 1 1 8 8 THR HG23 H 1 1.287 0.020 . 1 . . . A 8 THR HG23 . 25614 1 29 . 1 1 8 8 THR CA C 13 63.568 0.200 . 1 . . . A 8 THR CA . 25614 1 30 . 1 1 8 8 THR CB C 13 68.917 0.200 . 1 . . . A 8 THR CB . 25614 1 31 . 1 1 9 9 SER HA H 1 4.758 0.020 . 1 . . . A 9 SER HA . 25614 1 32 . 1 1 9 9 SER HB2 H 1 3.982 0.020 . 2 . . . A 9 SER HB2 . 25614 1 33 . 1 1 9 9 SER HB3 H 1 3.872 0.020 . 2 . . . A 9 SER HB3 . 25614 1 34 . 1 1 9 9 SER CB C 13 64.916 0.200 . 1 . . . A 9 SER CB . 25614 1 35 . 1 1 10 10 ILE H H 1 7.914 0.020 . 1 . . . A 10 ILE H . 25614 1 36 . 1 1 10 10 ILE HA H 1 4.213 0.020 . 1 . . . A 10 ILE HA . 25614 1 37 . 1 1 10 10 ILE HB H 1 1.619 0.020 . 1 . . . A 10 ILE HB . 25614 1 38 . 1 1 10 10 ILE HG12 H 1 1.113 0.020 . 2 . . . A 10 ILE HG12 . 25614 1 39 . 1 1 10 10 ILE HG13 H 1 0.451 0.020 . 2 . . . A 10 ILE HG13 . 25614 1 40 . 1 1 10 10 ILE HG21 H 1 0.697 0.020 . 1 . . . A 10 ILE HG21 . 25614 1 41 . 1 1 10 10 ILE HG22 H 1 0.697 0.020 . 1 . . . A 10 ILE HG22 . 25614 1 42 . 1 1 10 10 ILE HG23 H 1 0.697 0.020 . 1 . . . A 10 ILE HG23 . 25614 1 43 . 1 1 10 10 ILE HD11 H 1 0.510 0.020 . 1 . . . A 10 ILE HD11 . 25614 1 44 . 1 1 10 10 ILE HD12 H 1 0.510 0.020 . 1 . . . A 10 ILE HD12 . 25614 1 45 . 1 1 10 10 ILE HD13 H 1 0.510 0.020 . 1 . . . A 10 ILE HD13 . 25614 1 46 . 1 1 10 10 ILE CA C 13 60.543 0.200 . 1 . . . A 10 ILE CA . 25614 1 47 . 1 1 10 10 ILE CG2 C 13 17.217 0.200 . 1 . . . A 10 ILE CG2 . 25614 1 48 . 1 1 10 10 ILE CD1 C 13 12.213 0.200 . 1 . . . A 10 ILE CD1 . 25614 1 49 . 1 1 12 12 SER HA H 1 4.653 0.020 . 1 . . . A 12 SER HA . 25614 1 50 . 1 1 12 12 SER HB2 H 1 4.226 0.020 . 2 . . . A 12 SER HB2 . 25614 1 51 . 1 1 12 12 SER HB3 H 1 4.066 0.020 . 2 . . . A 12 SER HB3 . 25614 1 52 . 1 1 12 12 SER CB C 13 65.651 0.200 . 1 . . . A 12 SER CB . 25614 1 53 . 1 1 13 13 LEU HA H 1 3.981 0.020 . 1 . . . A 13 LEU HA . 25614 1 54 . 1 1 13 13 LEU HB2 H 1 1.589 0.020 . 2 . . . A 13 LEU HB2 . 25614 1 55 . 1 1 13 13 LEU HB3 H 1 1.528 0.020 . 2 . . . A 13 LEU HB3 . 25614 1 56 . 1 1 13 13 LEU HG H 1 1.610 0.020 . 1 . . . A 13 LEU HG . 25614 1 57 . 1 1 13 13 LEU HD11 H 1 0.935 0.020 . 1 . . . A 13 LEU HD11 . 25614 1 58 . 1 1 13 13 LEU HD12 H 1 0.935 0.020 . 1 . . . A 13 LEU HD12 . 25614 1 59 . 1 1 13 13 LEU HD13 H 1 0.935 0.020 . 1 . . . A 13 LEU HD13 . 25614 1 60 . 1 1 13 13 LEU HD21 H 1 0.875 0.020 . 1 . . . A 13 LEU HD21 . 25614 1 61 . 1 1 13 13 LEU HD22 H 1 0.875 0.020 . 1 . . . A 13 LEU HD22 . 25614 1 62 . 1 1 13 13 LEU HD23 H 1 0.875 0.020 . 1 . . . A 13 LEU HD23 . 25614 1 63 . 1 1 13 13 LEU CA C 13 58.475 0.200 . 1 . . . A 13 LEU CA . 25614 1 64 . 1 1 14 14 TYR H H 1 7.757 0.020 . 1 . . . A 14 TYR H . 25614 1 65 . 1 1 14 14 TYR HA H 1 4.388 0.020 . 1 . . . A 14 TYR HA . 25614 1 66 . 1 1 14 14 TYR HB2 H 1 3.079 0.020 . 2 . . . A 14 TYR HB2 . 25614 1 67 . 1 1 14 14 TYR HB3 H 1 3.042 0.020 . 2 . . . A 14 TYR HB3 . 25614 1 68 . 1 1 14 14 TYR HD1 H 1 7.168 0.020 . 3 . . . A 14 TYR HD1 . 25614 1 69 . 1 1 14 14 TYR HD2 H 1 7.168 0.020 . 3 . . . A 14 TYR HD2 . 25614 1 70 . 1 1 14 14 TYR HE1 H 1 6.906 0.020 . 3 . . . A 14 TYR HE1 . 25614 1 71 . 1 1 14 14 TYR HE2 H 1 6.906 0.020 . 3 . . . A 14 TYR HE2 . 25614 1 72 . 1 1 14 14 TYR CA C 13 59.951 0.200 . 1 . . . A 14 TYR CA . 25614 1 73 . 1 1 14 14 TYR CB C 13 37.678 0.200 . 1 . . . A 14 TYR CB . 25614 1 74 . 1 1 15 15 GLN H H 1 7.543 0.020 . 1 . . . A 15 GLN H . 25614 1 75 . 1 1 15 15 GLN HA H 1 4.001 0.020 . 1 . . . A 15 GLN HA . 25614 1 76 . 1 1 15 15 GLN HB2 H 1 2.253 0.020 . 2 . . . A 15 GLN HB2 . 25614 1 77 . 1 1 15 15 GLN HB3 H 1 2.082 0.020 . 2 . . . A 15 GLN HB3 . 25614 1 78 . 1 1 15 15 GLN HG2 H 1 2.385 0.020 . 2 . . . A 15 GLN HG2 . 25614 1 79 . 1 1 15 15 GLN HG3 H 1 2.437 0.020 . 2 . . . A 15 GLN HG3 . 25614 1 80 . 1 1 15 15 GLN CA C 13 57.646 0.200 . 1 . . . A 15 GLN CA . 25614 1 81 . 1 1 15 15 GLN CB C 13 29.439 0.200 . 1 . . . A 15 GLN CB . 25614 1 82 . 1 1 15 15 GLN CG C 13 36.352 0.200 . 1 . . . A 15 GLN CG . 25614 1 83 . 1 1 16 16 LEU H H 1 7.887 0.020 . 1 . . . A 16 LEU H . 25614 1 84 . 1 1 16 16 LEU HA H 1 4.198 0.020 . 1 . . . A 16 LEU HA . 25614 1 85 . 1 1 16 16 LEU HB2 H 1 2.038 0.020 . 2 . . . A 16 LEU HB2 . 25614 1 86 . 1 1 16 16 LEU HB3 H 1 1.429 0.020 . 2 . . . A 16 LEU HB3 . 25614 1 87 . 1 1 16 16 LEU HG H 1 1.817 0.020 . 1 . . . A 16 LEU HG . 25614 1 88 . 1 1 16 16 LEU HD11 H 1 0.818 0.020 . 1 . . . A 16 LEU HD11 . 25614 1 89 . 1 1 16 16 LEU HD12 H 1 0.818 0.020 . 1 . . . A 16 LEU HD12 . 25614 1 90 . 1 1 16 16 LEU HD13 H 1 0.818 0.020 . 1 . . . A 16 LEU HD13 . 25614 1 91 . 1 1 16 16 LEU HD21 H 1 0.800 0.020 . 1 . . . A 16 LEU HD21 . 25614 1 92 . 1 1 16 16 LEU HD22 H 1 0.800 0.020 . 1 . . . A 16 LEU HD22 . 25614 1 93 . 1 1 16 16 LEU HD23 H 1 0.800 0.020 . 1 . . . A 16 LEU HD23 . 25614 1 94 . 1 1 16 16 LEU CA C 13 57.465 0.200 . 1 . . . A 16 LEU CA . 25614 1 95 . 1 1 16 16 LEU CB C 13 41.977 0.200 . 1 . . . A 16 LEU CB . 25614 1 96 . 1 1 17 17 GLU H H 1 8.255 0.020 . 1 . . . A 17 GLU H . 25614 1 97 . 1 1 17 17 GLU HA H 1 4.239 0.020 . 1 . . . A 17 GLU HA . 25614 1 98 . 1 1 17 17 GLU HB2 H 1 2.032 0.020 . 2 . . . A 17 GLU HB2 . 25614 1 99 . 1 1 17 17 GLU HB3 H 1 2.084 0.020 . 2 . . . A 17 GLU HB3 . 25614 1 100 . 1 1 17 17 GLU HG2 H 1 2.425 0.020 . 2 . . . A 17 GLU HG2 . 25614 1 101 . 1 1 17 17 GLU HG3 H 1 2.237 0.020 . 2 . . . A 17 GLU HG3 . 25614 1 102 . 1 1 17 17 GLU CA C 13 58.770 0.200 . 1 . . . A 17 GLU CA . 25614 1 103 . 1 1 17 17 GLU CG C 13 37.065 0.200 . 1 . . . A 17 GLU CG . 25614 1 104 . 1 1 18 18 ASN H H 1 7.443 0.020 . 1 . . . A 18 ASN H . 25614 1 105 . 1 1 18 18 ASN HA H 1 4.536 0.020 . 1 . . . A 18 ASN HA . 25614 1 106 . 1 1 18 18 ASN HB2 H 1 2.667 0.020 . 2 . . . A 18 ASN HB2 . 25614 1 107 . 1 1 18 18 ASN HB3 H 1 2.635 0.020 . 2 . . . A 18 ASN HB3 . 25614 1 108 . 1 1 18 18 ASN HD21 H 1 6.591 0.020 . 2 . . . A 18 ASN HD21 . 25614 1 109 . 1 1 18 18 ASN HD22 H 1 7.327 0.020 . 2 . . . A 18 ASN HD22 . 25614 1 110 . 1 1 18 18 ASN CA C 13 55.243 0.200 . 1 . . . A 18 ASN CA . 25614 1 111 . 1 1 18 18 ASN CB C 13 38.626 0.200 . 1 . . . A 18 ASN CB . 25614 1 112 . 1 1 19 19 TYR H H 1 8.003 0.020 . 1 . . . A 19 TYR H . 25614 1 113 . 1 1 19 19 TYR HA H 1 4.527 0.020 . 1 . . . A 19 TYR HA . 25614 1 114 . 1 1 19 19 TYR HB2 H 1 3.340 0.020 . 2 . . . A 19 TYR HB2 . 25614 1 115 . 1 1 19 19 TYR HB3 H 1 3.044 0.020 . 2 . . . A 19 TYR HB3 . 25614 1 116 . 1 1 19 19 TYR HD1 H 1 7.410 0.020 . 3 . . . A 19 TYR HD1 . 25614 1 117 . 1 1 19 19 TYR HD2 H 1 7.410 0.020 . 3 . . . A 19 TYR HD2 . 25614 1 118 . 1 1 19 19 TYR HE1 H 1 6.883 0.020 . 3 . . . A 19 TYR HE1 . 25614 1 119 . 1 1 19 19 TYR HE2 H 1 6.883 0.020 . 3 . . . A 19 TYR HE2 . 25614 1 120 . 1 1 19 19 TYR CA C 13 59.188 0.200 . 1 . . . A 19 TYR CA . 25614 1 121 . 1 1 19 19 TYR CB C 13 38.605 0.200 . 1 . . . A 19 TYR CB . 25614 1 122 . 1 1 20 20 CYS H H 1 7.512 0.020 . 1 . . . A 20 CYS H . 25614 1 123 . 1 1 20 20 CYS HA H 1 5.095 0.020 . 1 . . . A 20 CYS HA . 25614 1 124 . 1 1 20 20 CYS HB2 H 1 3.395 0.020 . 2 . . . A 20 CYS HB2 . 25614 1 125 . 1 1 20 20 CYS HB3 H 1 2.915 0.020 . 2 . . . A 20 CYS HB3 . 25614 1 126 . 1 1 20 20 CYS CB C 13 35.453 0.200 . 1 . . . A 20 CYS CB . 25614 1 127 . 1 1 21 21 ASN H H 1 8.188 0.020 . 1 . . . A 21 ASN H . 25614 1 128 . 1 1 21 21 ASN HA H 1 4.497 0.020 . 1 . . . A 21 ASN HA . 25614 1 129 . 1 1 21 21 ASN HB2 H 1 2.833 0.020 . 2 . . . A 21 ASN HB2 . 25614 1 130 . 1 1 21 21 ASN HB3 H 1 2.697 0.020 . 2 . . . A 21 ASN HB3 . 25614 1 131 . 1 1 21 21 ASN HD21 H 1 6.464 0.020 . 2 . . . A 21 ASN HD21 . 25614 1 132 . 1 1 21 21 ASN HD22 H 1 7.527 0.020 . 2 . . . A 21 ASN HD22 . 25614 1 133 . 1 1 21 21 ASN CA C 13 55.386 0.200 . 1 . . . A 21 ASN CA . 25614 1 134 . 1 1 21 21 ASN CB C 13 38.803 0.200 . 1 . . . A 21 ASN CB . 25614 1 135 . 2 2 1 1 PHE HA H 1 3.825 0.020 . 1 . . . B 1 PHE HA . 25614 1 136 . 2 2 1 1 PHE HB2 H 1 3.075 0.020 . 2 . . . B 1 PHE HB2 . 25614 1 137 . 2 2 1 1 PHE HB3 H 1 2.973 0.020 . 2 . . . B 1 PHE HB3 . 25614 1 138 . 2 2 1 1 PHE HD1 H 1 7.187 0.020 . 3 . . . B 1 PHE HD1 . 25614 1 139 . 2 2 1 1 PHE HD2 H 1 7.187 0.020 . 3 . . . B 1 PHE HD2 . 25614 1 140 . 2 2 1 1 PHE HE1 H 1 7.313 0.020 . 3 . . . B 1 PHE HE1 . 25614 1 141 . 2 2 1 1 PHE HE2 H 1 7.313 0.020 . 3 . . . B 1 PHE HE2 . 25614 1 142 . 2 2 1 1 PHE HZ H 1 7.256 0.020 . 1 . . . B 1 PHE HZ . 25614 1 143 . 2 2 1 1 PHE CA C 13 58.427 0.200 . 1 . . . B 1 PHE CA . 25614 1 144 . 2 2 1 1 PHE CB C 13 42.481 0.200 . 1 . . . B 1 PHE CB . 25614 1 145 . 2 2 2 2 VAL HA H 1 4.028 0.020 . 1 . . . B 2 VAL HA . 25614 1 146 . 2 2 2 2 VAL HB H 1 1.950 0.020 . 1 . . . B 2 VAL HB . 25614 1 147 . 2 2 2 2 VAL HG11 H 1 0.842 0.020 . 1 . . . B 2 VAL HG11 . 25614 1 148 . 2 2 2 2 VAL HG12 H 1 0.842 0.020 . 1 . . . B 2 VAL HG12 . 25614 1 149 . 2 2 2 2 VAL HG13 H 1 0.842 0.020 . 1 . . . B 2 VAL HG13 . 25614 1 150 . 2 2 2 2 VAL HG21 H 1 0.826 0.020 . 1 . . . B 2 VAL HG21 . 25614 1 151 . 2 2 2 2 VAL HG22 H 1 0.826 0.020 . 1 . . . B 2 VAL HG22 . 25614 1 152 . 2 2 2 2 VAL HG23 H 1 0.826 0.020 . 1 . . . B 2 VAL HG23 . 25614 1 153 . 2 2 2 2 VAL CA C 13 61.919 0.200 . 1 . . . B 2 VAL CA . 25614 1 154 . 2 2 2 2 VAL CB C 13 32.630 0.200 . 1 . . . B 2 VAL CB . 25614 1 155 . 2 2 3 3 ASN HA H 1 4.575 0.020 . 1 . . . B 3 ASN HA . 25614 1 156 . 2 2 3 3 ASN HB2 H 1 2.865 0.020 . 2 . . . B 3 ASN HB2 . 25614 1 157 . 2 2 3 3 ASN HB3 H 1 2.781 0.020 . 2 . . . B 3 ASN HB3 . 25614 1 158 . 2 2 3 3 ASN CA C 13 53.584 0.200 . 1 . . . B 3 ASN CA . 25614 1 159 . 2 2 3 3 ASN CB C 13 38.168 0.200 . 1 . . . B 3 ASN CB . 25614 1 160 . 2 2 4 4 GLN H H 1 8.125 0.020 . 1 . . . B 4 GLN H . 25614 1 161 . 2 2 4 4 GLN HA H 1 4.549 0.020 . 1 . . . B 4 GLN HA . 25614 1 162 . 2 2 4 4 GLN HB2 H 1 1.986 0.020 . 2 . . . B 4 GLN HB2 . 25614 1 163 . 2 2 4 4 GLN HB3 H 1 2.110 0.020 . 2 . . . B 4 GLN HB3 . 25614 1 164 . 2 2 4 4 GLN HG2 H 1 2.247 0.020 . 2 . . . B 4 GLN HG2 . 25614 1 165 . 2 2 4 4 GLN HG3 H 1 2.160 0.020 . 2 . . . B 4 GLN HG3 . 25614 1 166 . 2 2 4 4 GLN HE21 H 1 6.854 0.020 . 2 . . . B 4 GLN HE21 . 25614 1 167 . 2 2 4 4 GLN HE22 H 1 7.419 0.020 . 2 . . . B 4 GLN HE22 . 25614 1 168 . 2 2 4 4 GLN CA C 13 54.712 0.200 . 1 . . . B 4 GLN CA . 25614 1 169 . 2 2 4 4 GLN CG C 13 32.983 0.200 . 1 . . . B 4 GLN CG . 25614 1 170 . 2 2 5 5 HIS H H 1 8.471 0.020 . 1 . . . B 5 HIS H . 25614 1 171 . 2 2 5 5 HIS HA H 1 4.384 0.020 . 1 . . . B 5 HIS HA . 25614 1 172 . 2 2 5 5 HIS HB2 H 1 3.456 0.020 . 2 . . . B 5 HIS HB2 . 25614 1 173 . 2 2 5 5 HIS HB3 H 1 3.069 0.020 . 2 . . . B 5 HIS HB3 . 25614 1 174 . 2 2 5 5 HIS HD2 H 1 6.874 0.020 . 1 . . . B 5 HIS HD2 . 25614 1 175 . 2 2 5 5 HIS HE1 H 1 7.710 0.020 . 1 . . . B 5 HIS HE1 . 25614 1 176 . 2 2 5 5 HIS CA C 13 58.249 0.200 . 1 . . . B 5 HIS CA . 25614 1 177 . 2 2 6 6 LEU H H 1 9.034 0.020 . 1 . . . B 6 LEU H . 25614 1 178 . 2 2 6 6 LEU HA H 1 4.602 0.020 . 1 . . . B 6 LEU HA . 25614 1 179 . 2 2 6 6 LEU HB2 H 1 1.811 0.020 . 2 . . . B 6 LEU HB2 . 25614 1 180 . 2 2 6 6 LEU HB3 H 1 0.867 0.020 . 2 . . . B 6 LEU HB3 . 25614 1 181 . 2 2 6 6 LEU HG H 1 1.703 0.020 . 1 . . . B 6 LEU HG . 25614 1 182 . 2 2 6 6 LEU HD11 H 1 0.942 0.020 . 1 . . . B 6 LEU HD11 . 25614 1 183 . 2 2 6 6 LEU HD12 H 1 0.942 0.020 . 1 . . . B 6 LEU HD12 . 25614 1 184 . 2 2 6 6 LEU HD13 H 1 0.942 0.020 . 1 . . . B 6 LEU HD13 . 25614 1 185 . 2 2 6 6 LEU HD21 H 1 0.799 0.020 . 1 . . . B 6 LEU HD21 . 25614 1 186 . 2 2 6 6 LEU HD22 H 1 0.799 0.020 . 1 . . . B 6 LEU HD22 . 25614 1 187 . 2 2 6 6 LEU HD23 H 1 0.799 0.020 . 1 . . . B 6 LEU HD23 . 25614 1 188 . 2 2 6 6 LEU CB C 13 44.590 0.200 . 1 . . . B 6 LEU CB . 25614 1 189 . 2 2 7 7 CYS H H 1 8.585 0.020 . 1 . . . B 7 CYS H . 25614 1 190 . 2 2 7 7 CYS HA H 1 5.005 0.020 . 1 . . . B 7 CYS HA . 25614 1 191 . 2 2 7 7 CYS HB2 H 1 3.287 0.020 . 2 . . . B 7 CYS HB2 . 25614 1 192 . 2 2 7 7 CYS HB3 H 1 3.035 0.020 . 2 . . . B 7 CYS HB3 . 25614 1 193 . 2 2 7 7 CYS CB C 13 47.119 0.200 . 1 . . . B 7 CYS CB . 25614 1 194 . 2 2 8 8 GLY HA2 H 1 4.022 0.020 . 2 . . . B 8 GLY HA2 . 25614 1 195 . 2 2 8 8 GLY HA3 H 1 3.842 0.020 . 2 . . . B 8 GLY HA3 . 25614 1 196 . 2 2 8 8 GLY CA C 13 46.629 0.200 . 1 . . . B 8 GLY CA . 25614 1 197 . 2 2 9 9 SER HA H 1 4.141 0.020 . 1 . . . B 9 SER HA . 25614 1 198 . 2 2 9 9 SER HB2 H 1 3.957 0.020 . 2 . . . B 9 SER HB2 . 25614 1 199 . 2 2 9 9 SER HB3 H 1 3.928 0.020 . 2 . . . B 9 SER HB3 . 25614 1 200 . 2 2 9 9 SER CA C 13 61.176 0.200 . 1 . . . B 9 SER CA . 25614 1 201 . 2 2 9 9 SER CB C 13 62.488 0.200 . 1 . . . B 9 SER CB . 25614 1 202 . 2 2 10 10 HIS H H 1 7.872 0.020 . 1 . . . B 10 HIS H . 25614 1 203 . 2 2 10 10 HIS HA H 1 4.494 0.020 . 1 . . . B 10 HIS HA . 25614 1 204 . 2 2 10 10 HIS HB2 H 1 3.390 0.020 . 2 . . . B 10 HIS HB2 . 25614 1 205 . 2 2 10 10 HIS HB3 H 1 3.230 0.020 . 2 . . . B 10 HIS HB3 . 25614 1 206 . 2 2 10 10 HIS HD2 H 1 7.213 0.020 . 1 . . . B 10 HIS HD2 . 25614 1 207 . 2 2 10 10 HIS HE1 H 1 7.838 0.020 . 1 . . . B 10 HIS HE1 . 25614 1 208 . 2 2 10 10 HIS CA C 13 58.287 0.200 . 1 . . . B 10 HIS CA . 25614 1 209 . 2 2 10 10 HIS CB C 13 30.318 0.200 . 1 . . . B 10 HIS CB . 25614 1 210 . 2 2 11 11 LEU H H 1 7.051 0.020 . 1 . . . B 11 LEU H . 25614 1 211 . 2 2 11 11 LEU HA H 1 4.030 0.020 . 1 . . . B 11 LEU HA . 25614 1 212 . 2 2 11 11 LEU HB2 H 1 1.813 0.020 . 2 . . . B 11 LEU HB2 . 25614 1 213 . 2 2 11 11 LEU HB3 H 1 1.284 0.020 . 2 . . . B 11 LEU HB3 . 25614 1 214 . 2 2 11 11 LEU HG H 1 1.286 0.020 . 1 . . . B 11 LEU HG . 25614 1 215 . 2 2 11 11 LEU HD11 H 1 0.778 0.020 . 1 . . . B 11 LEU HD11 . 25614 1 216 . 2 2 11 11 LEU HD12 H 1 0.778 0.020 . 1 . . . B 11 LEU HD12 . 25614 1 217 . 2 2 11 11 LEU HD13 H 1 0.778 0.020 . 1 . . . B 11 LEU HD13 . 25614 1 218 . 2 2 11 11 LEU HD21 H 1 0.721 0.020 . 1 . . . B 11 LEU HD21 . 25614 1 219 . 2 2 11 11 LEU HD22 H 1 0.721 0.020 . 1 . . . B 11 LEU HD22 . 25614 1 220 . 2 2 11 11 LEU HD23 H 1 0.721 0.020 . 1 . . . B 11 LEU HD23 . 25614 1 221 . 2 2 11 11 LEU CA C 13 57.668 0.200 . 1 . . . B 11 LEU CA . 25614 1 222 . 2 2 11 11 LEU CB C 13 40.314 0.200 . 1 . . . B 11 LEU CB . 25614 1 223 . 2 2 11 11 LEU CD1 C 13 22.841 0.200 . 2 . . . B 11 LEU CD1 . 25614 1 224 . 2 2 12 12 VAL H H 1 7.042 0.020 . 1 . . . B 12 VAL H . 25614 1 225 . 2 2 12 12 VAL HA H 1 3.248 0.020 . 1 . . . B 12 VAL HA . 25614 1 226 . 2 2 12 12 VAL HB H 1 2.136 0.020 . 1 . . . B 12 VAL HB . 25614 1 227 . 2 2 12 12 VAL HG11 H 1 1.062 0.020 . 1 . . . B 12 VAL HG11 . 25614 1 228 . 2 2 12 12 VAL HG12 H 1 1.062 0.020 . 1 . . . B 12 VAL HG12 . 25614 1 229 . 2 2 12 12 VAL HG13 H 1 1.062 0.020 . 1 . . . B 12 VAL HG13 . 25614 1 230 . 2 2 12 12 VAL HG21 H 1 0.919 0.020 . 1 . . . B 12 VAL HG21 . 25614 1 231 . 2 2 12 12 VAL HG22 H 1 0.919 0.020 . 1 . . . B 12 VAL HG22 . 25614 1 232 . 2 2 12 12 VAL HG23 H 1 0.919 0.020 . 1 . . . B 12 VAL HG23 . 25614 1 233 . 2 2 12 12 VAL CA C 13 66.708 0.200 . 1 . . . B 12 VAL CA . 25614 1 234 . 2 2 13 13 GLU H H 1 7.948 0.020 . 1 . . . B 13 GLU H . 25614 1 235 . 2 2 13 13 GLU HA H 1 4.132 0.020 . 1 . . . B 13 GLU HA . 25614 1 236 . 2 2 13 13 GLU HB2 H 1 2.142 0.020 . 2 . . . B 13 GLU HB2 . 25614 1 237 . 2 2 13 13 GLU HB3 H 1 2.142 0.020 . 2 . . . B 13 GLU HB3 . 25614 1 238 . 2 2 13 13 GLU HG2 H 1 2.362 0.020 . 2 . . . B 13 GLU HG2 . 25614 1 239 . 2 2 13 13 GLU HG3 H 1 2.507 0.020 . 2 . . . B 13 GLU HG3 . 25614 1 240 . 2 2 13 13 GLU CA C 13 59.442 0.200 . 1 . . . B 13 GLU CA . 25614 1 241 . 2 2 13 13 GLU CG C 13 36.500 0.200 . 1 . . . B 13 GLU CG . 25614 1 242 . 2 2 14 14 ALA H H 1 7.629 0.020 . 1 . . . B 14 ALA H . 25614 1 243 . 2 2 14 14 ALA HA H 1 4.093 0.020 . 1 . . . B 14 ALA HA . 25614 1 244 . 2 2 14 14 ALA HB1 H 1 1.424 0.020 . 1 . . . B 14 ALA HB1 . 25614 1 245 . 2 2 14 14 ALA HB2 H 1 1.424 0.020 . 1 . . . B 14 ALA HB2 . 25614 1 246 . 2 2 14 14 ALA HB3 H 1 1.424 0.020 . 1 . . . B 14 ALA HB3 . 25614 1 247 . 2 2 14 14 ALA CA C 13 55.059 0.200 . 1 . . . B 14 ALA CA . 25614 1 248 . 2 2 15 15 LEU H H 1 8.067 0.020 . 1 . . . B 15 LEU H . 25614 1 249 . 2 2 15 15 LEU HA H 1 3.783 0.020 . 1 . . . B 15 LEU HA . 25614 1 250 . 2 2 15 15 LEU HB2 H 1 1.053 0.020 . 2 . . . B 15 LEU HB2 . 25614 1 251 . 2 2 15 15 LEU HB3 H 1 0.252 0.020 . 2 . . . B 15 LEU HB3 . 25614 1 252 . 2 2 15 15 LEU HG H 1 1.388 0.020 . 1 . . . B 15 LEU HG . 25614 1 253 . 2 2 15 15 LEU HD11 H 1 0.598 0.020 . 1 . . . B 15 LEU HD11 . 25614 1 254 . 2 2 15 15 LEU HD12 H 1 0.598 0.020 . 1 . . . B 15 LEU HD12 . 25614 1 255 . 2 2 15 15 LEU HD13 H 1 0.598 0.020 . 1 . . . B 15 LEU HD13 . 25614 1 256 . 2 2 15 15 LEU HD21 H 1 0.242 0.020 . 1 . . . B 15 LEU HD21 . 25614 1 257 . 2 2 15 15 LEU HD22 H 1 0.242 0.020 . 1 . . . B 15 LEU HD22 . 25614 1 258 . 2 2 15 15 LEU HD23 H 1 0.242 0.020 . 1 . . . B 15 LEU HD23 . 25614 1 259 . 2 2 15 15 LEU CA C 13 57.604 0.200 . 1 . . . B 15 LEU CA . 25614 1 260 . 2 2 15 15 LEU CB C 13 40.215 0.200 . 1 . . . B 15 LEU CB . 25614 1 261 . 2 2 15 15 LEU CD1 C 13 23.981 0.200 . 2 . . . B 15 LEU CD1 . 25614 1 262 . 2 2 16 16 TYR H H 1 8.180 0.020 . 1 . . . B 16 TYR H . 25614 1 263 . 2 2 16 16 TYR HA H 1 4.477 0.020 . 1 . . . B 16 TYR HA . 25614 1 264 . 2 2 16 16 TYR HB2 H 1 3.216 0.020 . 2 . . . B 16 TYR HB2 . 25614 1 265 . 2 2 16 16 TYR HB3 H 1 3.216 0.020 . 2 . . . B 16 TYR HB3 . 25614 1 266 . 2 2 16 16 TYR HD1 H 1 7.351 0.020 . 3 . . . B 16 TYR HD1 . 25614 1 267 . 2 2 16 16 TYR HD2 H 1 7.351 0.020 . 3 . . . B 16 TYR HD2 . 25614 1 268 . 2 2 16 16 TYR HE1 H 1 6.887 0.020 . 3 . . . B 16 TYR HE1 . 25614 1 269 . 2 2 16 16 TYR HE2 H 1 6.887 0.020 . 3 . . . B 16 TYR HE2 . 25614 1 270 . 2 2 16 16 TYR CA C 13 61.890 0.200 . 1 . . . B 16 TYR CA . 25614 1 271 . 2 2 16 16 TYR CB C 13 37.868 0.200 . 1 . . . B 16 TYR CB . 25614 1 272 . 2 2 17 17 LEU H H 1 7.580 0.020 . 1 . . . B 17 LEU H . 25614 1 273 . 2 2 17 17 LEU HA H 1 4.178 0.020 . 1 . . . B 17 LEU HA . 25614 1 274 . 2 2 17 17 LEU HB2 H 1 1.987 0.020 . 2 . . . B 17 LEU HB2 . 25614 1 275 . 2 2 17 17 LEU HB3 H 1 1.787 0.020 . 2 . . . B 17 LEU HB3 . 25614 1 276 . 2 2 17 17 LEU HG H 1 1.849 0.020 . 1 . . . B 17 LEU HG . 25614 1 277 . 2 2 17 17 LEU HD11 H 1 1.000 0.020 . 1 . . . B 17 LEU HD11 . 25614 1 278 . 2 2 17 17 LEU HD12 H 1 1.000 0.020 . 1 . . . B 17 LEU HD12 . 25614 1 279 . 2 2 17 17 LEU HD13 H 1 1.000 0.020 . 1 . . . B 17 LEU HD13 . 25614 1 280 . 2 2 17 17 LEU CA C 13 57.598 0.200 . 1 . . . B 17 LEU CA . 25614 1 281 . 2 2 18 18 VAL H H 1 8.534 0.020 . 1 . . . B 18 VAL H . 25614 1 282 . 2 2 18 18 VAL HA H 1 3.788 0.020 . 1 . . . B 18 VAL HA . 25614 1 283 . 2 2 18 18 VAL HB H 1 2.006 0.020 . 1 . . . B 18 VAL HB . 25614 1 284 . 2 2 18 18 VAL HG11 H 1 1.024 0.020 . 1 . . . B 18 VAL HG11 . 25614 1 285 . 2 2 18 18 VAL HG12 H 1 1.024 0.020 . 1 . . . B 18 VAL HG12 . 25614 1 286 . 2 2 18 18 VAL HG13 H 1 1.024 0.020 . 1 . . . B 18 VAL HG13 . 25614 1 287 . 2 2 18 18 VAL HG21 H 1 0.901 0.020 . 1 . . . B 18 VAL HG21 . 25614 1 288 . 2 2 18 18 VAL HG22 H 1 0.901 0.020 . 1 . . . B 18 VAL HG22 . 25614 1 289 . 2 2 18 18 VAL HG23 H 1 0.901 0.020 . 1 . . . B 18 VAL HG23 . 25614 1 290 . 2 2 18 18 VAL CA C 13 65.608 0.200 . 1 . . . B 18 VAL CA . 25614 1 291 . 2 2 18 18 VAL CB C 13 31.773 0.200 . 1 . . . B 18 VAL CB . 25614 1 292 . 2 2 19 19 CYS H H 1 8.828 0.020 . 1 . . . B 19 CYS H . 25614 1 293 . 2 2 19 19 CYS HA H 1 4.874 0.020 . 1 . . . B 19 CYS HA . 25614 1 294 . 2 2 19 19 CYS HB2 H 1 3.337 0.020 . 2 . . . B 19 CYS HB2 . 25614 1 295 . 2 2 19 19 CYS HB3 H 1 2.957 0.020 . 2 . . . B 19 CYS HB3 . 25614 1 296 . 2 2 19 19 CYS CB C 13 36.357 0.200 . 1 . . . B 19 CYS CB . 25614 1 297 . 2 2 20 20 GLY H H 1 7.738 0.020 . 1 . . . B 20 GLY H . 25614 1 298 . 2 2 20 20 GLY HA2 H 1 4.054 0.020 . 2 . . . B 20 GLY HA2 . 25614 1 299 . 2 2 20 20 GLY HA3 H 1 3.958 0.020 . 2 . . . B 20 GLY HA3 . 25614 1 300 . 2 2 20 20 GLY CA C 13 46.863 0.200 . 1 . . . B 20 GLY CA . 25614 1 301 . 2 2 22 22 ARG H H 1 8.186 0.020 . 1 . . . B 22 ARG H . 25614 1 302 . 2 2 22 22 ARG HA H 1 4.218 0.020 . 1 . . . B 22 ARG HA . 25614 1 303 . 2 2 22 22 ARG HB2 H 1 2.216 0.020 . 2 . . . B 22 ARG HB2 . 25614 1 304 . 2 2 22 22 ARG HB3 H 1 2.122 0.020 . 2 . . . B 22 ARG HB3 . 25614 1 305 . 2 2 22 22 ARG HG2 H 1 1.931 0.020 . 2 . . . B 22 ARG HG2 . 25614 1 306 . 2 2 22 22 ARG HG3 H 1 1.925 0.020 . 2 . . . B 22 ARG HG3 . 25614 1 307 . 2 2 22 22 ARG HD2 H 1 3.375 0.020 . 2 . . . B 22 ARG HD2 . 25614 1 308 . 2 2 22 22 ARG HD3 H 1 3.434 0.020 . 2 . . . B 22 ARG HD3 . 25614 1 309 . 2 2 22 22 ARG CA C 13 58.115 0.200 . 1 . . . B 22 ARG CA . 25614 1 310 . 2 2 22 22 ARG CD C 13 44.199 0.200 . 1 . . . B 22 ARG CD . 25614 1 311 . 2 2 23 23 GLY H H 1 7.362 0.020 . 1 . . . B 23 GLY H . 25614 1 312 . 2 2 23 23 GLY HA2 H 1 4.162 0.020 . 2 . . . B 23 GLY HA2 . 25614 1 313 . 2 2 23 23 GLY HA3 H 1 3.886 0.020 . 2 . . . B 23 GLY HA3 . 25614 1 314 . 2 2 23 23 GLY CA C 13 44.577 0.200 . 1 . . . B 23 GLY CA . 25614 1 315 . 2 2 24 24 PHE H H 1 7.674 0.020 . 1 . . . B 24 PHE H . 25614 1 316 . 2 2 24 24 PHE HA H 1 5.112 0.020 . 1 . . . B 24 PHE HA . 25614 1 317 . 2 2 24 24 PHE HB2 H 1 3.373 0.020 . 2 . . . B 24 PHE HB2 . 25614 1 318 . 2 2 24 24 PHE HB3 H 1 2.974 0.020 . 2 . . . B 24 PHE HB3 . 25614 1 319 . 2 2 24 24 PHE HD1 H 1 6.826 0.020 . 3 . . . B 24 PHE HD1 . 25614 1 320 . 2 2 24 24 PHE HD2 H 1 6.826 0.020 . 3 . . . B 24 PHE HD2 . 25614 1 321 . 2 2 24 24 PHE HE1 H 1 6.963 0.020 . 3 . . . B 24 PHE HE1 . 25614 1 322 . 2 2 24 24 PHE HE2 H 1 6.963 0.020 . 3 . . . B 24 PHE HE2 . 25614 1 323 . 2 2 24 24 PHE CB C 13 41.757 0.200 . 1 . . . B 24 PHE CB . 25614 1 324 . 2 2 25 25 PHE H H 1 8.686 0.020 . 1 . . . B 25 PHE H . 25614 1 325 . 2 2 25 25 PHE HA H 1 4.763 0.020 . 1 . . . B 25 PHE HA . 25614 1 326 . 2 2 25 25 PHE HB2 H 1 3.219 0.020 . 2 . . . B 25 PHE HB2 . 25614 1 327 . 2 2 25 25 PHE HB3 H 1 3.219 0.020 . 2 . . . B 25 PHE HB3 . 25614 1 328 . 2 2 25 25 PHE HD1 H 1 7.329 0.020 . 3 . . . B 25 PHE HD1 . 25614 1 329 . 2 2 25 25 PHE HD2 H 1 7.329 0.020 . 3 . . . B 25 PHE HD2 . 25614 1 330 . 2 2 25 25 PHE HE1 H 1 7.393 0.020 . 3 . . . B 25 PHE HE1 . 25614 1 331 . 2 2 25 25 PHE HE2 H 1 7.393 0.020 . 3 . . . B 25 PHE HE2 . 25614 1 332 . 2 2 25 25 PHE CB C 13 39.920 0.200 . 1 . . . B 25 PHE CB . 25614 1 333 . 2 2 26 26 NVA CB C 13 32.254 0.200 . 1 . . . B 26 NVA CB . 25614 1 334 . 2 2 26 26 NVA CD C 13 52.583 0.200 . 1 . . . B 26 NVA CD . 25614 1 335 . 2 2 26 26 NVA H H 1 8.034 0.020 . 1 . . . B 26 NVA H . 25614 1 336 . 2 2 26 26 NVA HA H 1 4.513 0.020 . 1 . . . B 26 NVA HA . 25614 1 337 . 2 2 26 26 NVA HD2 H 1 4.345 0.020 . 1 . . . B 26 NVA HD2 . 25614 1 338 . 2 2 26 26 NVA HD3 H 1 4.219 0.020 . 1 . . . B 26 NVA HD3 . 25614 1 339 . 2 2 26 26 NVA HG2 H 1 2.230 0.020 . 1 . . . B 26 NVA HG2 . 25614 1 340 . 2 2 26 26 NVA CB C 13 1.872 0.020 . 1 . . . B 26 NVA CB . 25614 1 341 . 2 2 27 27 THR H H 1 7.923 0.020 . 1 . . . B 27 THR H . 25614 1 342 . 2 2 27 27 THR HA H 1 4.355 0.020 . 1 . . . B 27 THR HA . 25614 1 343 . 2 2 27 27 THR HB H 1 4.415 0.020 . 1 . . . B 27 THR HB . 25614 1 344 . 2 2 27 27 THR HG21 H 1 1.335 0.020 . 1 . . . B 27 THR HG21 . 25614 1 345 . 2 2 27 27 THR HG22 H 1 1.335 0.020 . 1 . . . B 27 THR HG22 . 25614 1 346 . 2 2 27 27 THR HG23 H 1 1.335 0.020 . 1 . . . B 27 THR HG23 . 25614 1 347 . 2 2 27 27 THR CA C 13 61.172 0.200 . 1 . . . B 27 THR CA . 25614 1 348 . 2 2 27 27 THR CB C 13 67.072 0.200 . 1 . . . B 27 THR CB . 25614 1 349 . 2 2 28 28 PRO HA H 1 4.130 0.020 . 1 . . . B 28 PRO HA . 25614 1 350 . 2 2 28 28 PRO HB2 H 1 2.331 0.020 . 2 . . . B 28 PRO HB2 . 25614 1 351 . 2 2 28 28 PRO HB3 H 1 1.884 0.020 . 2 . . . B 28 PRO HB3 . 25614 1 352 . 2 2 28 28 PRO HG2 H 1 2.172 0.020 . 2 . . . B 28 PRO HG2 . 25614 1 353 . 2 2 28 28 PRO HG3 H 1 1.988 0.020 . 2 . . . B 28 PRO HG3 . 25614 1 354 . 2 2 28 28 PRO HD2 H 1 3.779 0.020 . 2 . . . B 28 PRO HD2 . 25614 1 355 . 2 2 28 28 PRO HD3 H 1 3.583 0.020 . 2 . . . B 28 PRO HD3 . 25614 1 356 . 2 2 28 28 PRO CA C 13 64.811 0.200 . 1 . . . B 28 PRO CA . 25614 1 357 . 2 2 28 28 PRO CB C 13 31.642 0.200 . 1 . . . B 28 PRO CB . 25614 1 358 . 2 2 28 28 PRO CD C 13 49.932 0.200 . 1 . . . B 28 PRO CD . 25614 1 359 . 2 2 29 29 HIX CB C 13 29.349 0.200 . 1 . . . B 29 HIX CB . 25614 1 360 . 2 2 29 29 HIX HA H 1 4.616 0.020 . 1 . . . B 29 HIX HA . 25614 1 361 . 2 2 29 29 HIX HB2 H 1 3.425 0.020 . 1 . . . B 29 HIX HB2 . 25614 1 362 . 2 2 29 29 HIX HB1 H 1 3.159 0.020 . 1 . . . B 29 HIX HB1 . 25614 1 363 . 2 2 29 29 HIX HD2 H 1 8.093 0.020 . 1 . . . B 29 HIX HD2 . 25614 1 364 . 2 2 30 30 THR H H 1 7.877 0.020 . 1 . . . B 30 THR H . 25614 1 365 . 2 2 30 30 THR HA H 1 4.250 0.020 . 1 . . . B 30 THR HA . 25614 1 366 . 2 2 30 30 THR HB H 1 4.347 0.020 . 1 . . . B 30 THR HB . 25614 1 367 . 2 2 30 30 THR HG21 H 1 1.220 0.020 . 1 . . . B 30 THR HG21 . 25614 1 368 . 2 2 30 30 THR HG22 H 1 1.220 0.020 . 1 . . . B 30 THR HG22 . 25614 1 369 . 2 2 30 30 THR HG23 H 1 1.220 0.020 . 1 . . . B 30 THR HG23 . 25614 1 370 . 2 2 30 30 THR CA C 13 62.875 0.200 . 1 . . . B 30 THR CA . 25614 1 371 . 2 2 30 30 THR CB C 13 70.797 0.200 . 1 . . . B 30 THR CB . 25614 1 stop_ save_