data_25845 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25845 _Entry.Title ; CYSTEIN KNOT WITH 2FP INTEGRIN AVB6 CANCER RECOGNITION SITE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-10-10 _Entry.Accession_date 2015-10-10 _Entry.Last_release_date 2016-10-27 _Entry.Original_release_date 2016-10-27 _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 'NMR, 20 STRUCTURES' _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 Fabian Filipp . V. . . 25845 2 Suhas Tikole . . . . 25845 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 applicable' 'not applicable' . 25845 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID cancer . 25845 'cystein knot' . 25845 imaging . 25845 knot . 25845 knottin . 25845 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25845 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 67 25845 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 . . 2016-10-27 . original BMRB . 25845 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1HA9 . 25845 PDB 2N8C 'BMRB Entry Tracking System' 25845 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25845 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Cystein knot with 2-FP label and integrin AvB6 cancer recognition site ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Fabian Filipp . V. . . 25845 1 2 Suhas Tikole . . . . 25845 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25845 _Assembly.ID 1 _Assembly.Name 'CYSTEIN KNOT WITH 2FP INTEGRIN AVB6 CANCER RECOGNITION SITE' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25845 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 25845 1 2 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . 25845 1 3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 25845 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25845 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; XGCILNGRTDLGTLLFRCRR DSDCPGACICRGNGYCG ; _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 37 _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 4059.712 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes PDB 1HA9 . . . . . . . . . . . . . . . . 25845 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . 4LT . 25845 1 2 . GLY . 25845 1 3 . CYS . 25845 1 4 . ILE . 25845 1 5 . LEU . 25845 1 6 . ASN . 25845 1 7 . GLY . 25845 1 8 . ARG . 25845 1 9 . THR . 25845 1 10 . ASP . 25845 1 11 . LEU . 25845 1 12 . GLY . 25845 1 13 . THR . 25845 1 14 . LEU . 25845 1 15 . LEU . 25845 1 16 . PHE . 25845 1 17 . ARG . 25845 1 18 . CYS . 25845 1 19 . ARG . 25845 1 20 . ARG . 25845 1 21 . ASP . 25845 1 22 . SER . 25845 1 23 . ASP . 25845 1 24 . CYS . 25845 1 25 . PRO . 25845 1 26 . GLY . 25845 1 27 . ALA . 25845 1 28 . CYS . 25845 1 29 . ILE . 25845 1 30 . CYS . 25845 1 31 . ARG . 25845 1 32 . GLY . 25845 1 33 . ASN . 25845 1 34 . GLY . 25845 1 35 . TYR . 25845 1 36 . CYS . 25845 1 37 . GLY . 25845 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 . 4LT 1 1 25845 1 . GLY 2 2 25845 1 . CYS 3 3 25845 1 . ILE 4 4 25845 1 . LEU 5 5 25845 1 . ASN 6 6 25845 1 . GLY 7 7 25845 1 . ARG 8 8 25845 1 . THR 9 9 25845 1 . ASP 10 10 25845 1 . LEU 11 11 25845 1 . GLY 12 12 25845 1 . THR 13 13 25845 1 . LEU 14 14 25845 1 . LEU 15 15 25845 1 . PHE 16 16 25845 1 . ARG 17 17 25845 1 . CYS 18 18 25845 1 . ARG 19 19 25845 1 . ARG 20 20 25845 1 . ASP 21 21 25845 1 . SER 22 22 25845 1 . ASP 23 23 25845 1 . CYS 24 24 25845 1 . PRO 25 25 25845 1 . GLY 26 26 25845 1 . ALA 27 27 25845 1 . CYS 28 28 25845 1 . ILE 29 29 25845 1 . CYS 30 30 25845 1 . ARG 31 31 25845 1 . GLY 32 32 25845 1 . ASN 33 33 25845 1 . GLY 34 34 25845 1 . TYR 35 35 25845 1 . CYS 36 36 25845 1 . GLY 37 37 25845 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25845 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . engineered 25845 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 25845 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . 25845 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_4LT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4LT _Chem_comp.Entry_ID 25845 _Chem_comp.ID 4LT _Chem_comp.Provenance PDB _Chem_comp.Name '(2R)-2-fluoropropanoic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 4LT _Chem_comp.PDB_code 4LT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-12-30 _Chem_comp.Modified_date 2015-12-30 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4LT _Chem_comp.Number_atoms_all 11 _Chem_comp.Number_atoms_nh 6 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H5FO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H5 F O2' _Chem_comp.Formula_weight 92.069 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2N8C _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C)F)(O)=O SMILES ACDLabs 12.01 25845 4LT CC(C(=O)O)F SMILES 'OpenEye OEToolkits' 1.7.6 25845 4LT C[C@@H](F)C(O)=O SMILES_CANONICAL CACTVS 3.385 25845 4LT C[C@H](C(=O)O)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25845 4LT C[CH](F)C(O)=O SMILES CACTVS 3.385 25845 4LT InChI=1S/C3H5FO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 25845 4LT ZVZPFTCEXIGSHM-UWTATZPHSA-N InChIKey InChI 1.03 25845 4LT stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-fluoranylpropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25845 4LT '(2R)-2-fluoropropanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 25845 4LT 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 C C C C . C . . N 0 . . . 1 no no . . . . -0.944 . 3.408 . -7.979 . 0.747 0.075 -0.011 1 . 25845 4LT O O O O . O . . N 0 . . . 1 no no . . . . -0.438 . 3.617 . -9.081 . 0.954 0.853 -0.912 2 . 25845 4LT CA CA CA CA . C . . R 0 . . . 1 no no . . . . -0.968 . 4.561 . -7.005 . -0.666 -0.216 0.425 3 . 25845 4LT CB CB CB CB . C . . N 0 . . . 1 no no . . . . 0.096 . 4.347 . -5.937 . -1.444 1.097 0.543 4 . 25845 4LT F F F F . F . . N 0 . . . 1 no no . . . . -0.709 . 5.748 . -7.685 . -1.285 -1.041 -0.521 5 . 25845 4LT O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -1.456 . 2.232 . -7.629 . 1.776 -0.535 0.599 6 . 25845 4LT HA HA HA HA . H . . N 0 . . . 1 no no . . . . -1.955 . 4.599 . -6.520 . -0.652 -0.719 1.392 7 . 25845 4LT HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 0.078 . 5.187 . -5.227 . -1.457 1.599 -0.424 8 . 25845 4LT HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . -0.108 . 3.409 . -5.400 . -2.466 0.886 0.858 9 . 25845 4LT HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 1.086 . 4.290 . -6.412 . -0.961 1.739 1.280 10 . 25845 4LT H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -1.363 . 1.619 . -8.349 . 2.664 -0.317 0.285 11 . 25845 4LT 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 . DOUB O C no N 1 . 25845 4LT 2 . SING C CA no N 2 . 25845 4LT 3 . SING F CA no N 3 . 25845 4LT 4 . SING CA CB no N 4 . 25845 4LT 5 . SING C O1 no N 5 . 25845 4LT 6 . SING CA HA no N 6 . 25845 4LT 7 . SING CB HB3 no N 7 . 25845 4LT 8 . SING CB HB2 no N 8 . 25845 4LT 9 . SING CB HB1 no N 9 . 25845 4LT 10 . SING O1 H1 no N 10 . 25845 4LT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_KNOT_2FP _Sample.Sf_category sample _Sample.Sf_framecode KNOT_2FP _Sample.Entry_ID 25845 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM KP pH6.0' _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 KNOT_2FP 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 25845 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25845 1 stop_ save_ save_KNOT_2FP_D2O _Sample.Sf_category sample _Sample.Sf_framecode KNOT_2FP_D2O _Sample.Entry_ID 25845 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM KP pH6.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 KNOT_2FP 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 25845 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25845 2 3 D2O [U-2H] . . . . . . 5.5 . . M . . . . 25845 2 stop_ save_ ####################### # Sample conditions # ####################### save_KNOT _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode KNOT _Sample_condition_list.Entry_ID 25845 _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' 20 2 mM 25845 1 pH 6.0 0.1 pH 25845 1 pressure 1 . atm 25845 1 temperature 300 0.2 K 25845 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25845 _Software.ID 1 _Software.Name NMRView _Software.Version 5.2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25845 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25845 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25845 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25845 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25845 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25845 _Software.ID 3 _Software.Name NMRPipe _Software.Version X _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25845 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25845 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25845 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25845 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25845 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25845 _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 25845 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 25845 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 25845 _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 NOESY' no . . . . . . . . . . 1 $KNOT_2FP isotropic . . 1 $KNOT . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25845 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $KNOT_2FP isotropic . . 1 $KNOT . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25845 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $KNOT_2FP_D2O isotropic . . 1 $KNOT . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25845 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $KNOT_2FP_D2O isotropic . . 1 $KNOT . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25845 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_TSP _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode TSP _Chem_shift_reference.Entry_ID 25845 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'SIGMA 293040 0.75 wt % TSP' 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 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 25845 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 25845 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $KNOT _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $TSP _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 NOESY' . . . 25845 1 2 '2D 1H-1H TOCSY' . . . 25845 1 3 '2D 1H-1H NOESY' . . . 25845 1 4 '2D 1H-1H TOCSY' . . . 25845 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRView . . 25845 1 2 $CYANA . . 25845 1 3 $NMRPipe . . 25845 1 4 $TOPSPIN . . 25845 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 3 3 CYS H H 1 7.688 . . . . . . A 3 CYS H . 25845 1 2 . 1 1 3 3 CYS HA H 1 4.561 . . . . . . A 3 CYS HA . 25845 1 3 . 1 1 4 4 ILE H H 1 8.043 . . . . . . A 4 ILE H . 25845 1 4 . 1 1 4 4 ILE HA H 1 4.180 . . . . . . A 4 ILE HA . 25845 1 5 . 1 1 4 4 ILE HB H 1 1.601 . . . . . . A 4 ILE HB . 25845 1 6 . 1 1 5 5 LEU H H 1 7.885 . . . . . . A 5 LEU H . 25845 1 7 . 1 1 5 5 LEU HA H 1 4.402 . . . . . . A 5 LEU HA . 25845 1 8 . 1 1 6 6 ASN H H 1 8.769 . . . . . . A 6 ASN H . 25845 1 9 . 1 1 6 6 ASN HA H 1 4.780 . . . . . . A 6 ASN HA . 25845 1 10 . 1 1 7 7 GLY H H 1 8.723 . . . . . . A 7 GLY H . 25845 1 11 . 1 1 8 8 ARG H H 1 7.495 . . . . . . A 8 ARG H . 25845 1 12 . 1 1 8 8 ARG HA H 1 4.100 . . . . . . A 8 ARG HA . 25845 1 13 . 1 1 9 9 THR H H 1 8.352 . . . . . . A 9 THR H . 25845 1 14 . 1 1 9 9 THR HA H 1 4.232 . . . . . . A 9 THR HA . 25845 1 15 . 1 1 9 9 THR HB H 1 4.193 . . . . . . A 9 THR HB . 25845 1 16 . 1 1 10 10 ASP H H 1 8.660 . . . . . . A 10 ASP H . 25845 1 17 . 1 1 11 11 LEU H H 1 7.838 . . . . . . A 11 LEU H . 25845 1 18 . 1 1 11 11 LEU HA H 1 4.173 . . . . . . A 11 LEU HA . 25845 1 19 . 1 1 12 12 GLY H H 1 8.206 . . . . . . A 12 GLY H . 25845 1 20 . 1 1 13 13 THR H H 1 8.453 . . . . . . A 13 THR H . 25845 1 21 . 1 1 13 13 THR HA H 1 4.293 . . . . . . A 13 THR HA . 25845 1 22 . 1 1 13 13 THR HB H 1 2.725 . . . . . . A 13 THR HB . 25845 1 23 . 1 1 14 14 LEU H H 1 7.907 . . . . . . A 14 LEU H . 25845 1 24 . 1 1 14 14 LEU HA H 1 4.139 . . . . . . A 14 LEU HA . 25845 1 25 . 1 1 14 14 LEU HG H 1 1.261 . . . . . . A 14 LEU HG . 25845 1 26 . 1 1 15 15 LEU H H 1 7.702 . . . . . . A 15 LEU H . 25845 1 27 . 1 1 15 15 LEU HA H 1 4.251 . . . . . . A 15 LEU HA . 25845 1 28 . 1 1 16 16 PHE H H 1 7.917 . . . . . . A 16 PHE H . 25845 1 29 . 1 1 16 16 PHE HA H 1 4.894 . . . . . . A 16 PHE HA . 25845 1 30 . 1 1 17 17 ARG H H 1 8.345 . . . . . . A 17 ARG H . 25845 1 31 . 1 1 17 17 ARG HA H 1 4.434 . . . . . . A 17 ARG HA . 25845 1 32 . 1 1 18 18 CYS H H 1 8.325 . . . . . . A 18 CYS H . 25845 1 33 . 1 1 18 18 CYS HA H 1 4.810 . . . . . . A 18 CYS HA . 25845 1 34 . 1 1 19 19 ARG H H 1 9.352 . . . . . . A 19 ARG H . 25845 1 35 . 1 1 19 19 ARG HA H 1 4.343 . . . . . . A 19 ARG HA . 25845 1 36 . 1 1 20 20 ARG H H 1 8.007 . . . . . . A 20 ARG H . 25845 1 37 . 1 1 20 20 ARG HA H 1 4.646 . . . . . . A 20 ARG HA . 25845 1 38 . 1 1 21 21 ASP H H 1 9.164 . . . . . . A 21 ASP H . 25845 1 39 . 1 1 21 21 ASP HA H 1 4.058 . . . . . . A 21 ASP HA . 25845 1 40 . 1 1 22 22 SER H H 1 8.133 . . . . . . A 22 SER H . 25845 1 41 . 1 1 22 22 SER HA H 1 4.206 . . . . . . A 22 SER HA . 25845 1 42 . 1 1 23 23 ASP H H 1 7.653 . . . . . . A 23 ASP H . 25845 1 43 . 1 1 23 23 ASP HA H 1 4.547 . . . . . . A 23 ASP HA . 25845 1 44 . 1 1 24 24 CYS H H 1 7.828 . . . . . . A 24 CYS H . 25845 1 45 . 1 1 24 24 CYS HA H 1 4.524 . . . . . . A 24 CYS HA . 25845 1 46 . 1 1 25 25 PRO HA H 1 4.402 . . . . . . A 25 PRO HA . 25845 1 47 . 1 1 26 26 GLY H H 1 8.385 . . . . . . A 26 GLY H . 25845 1 48 . 1 1 27 27 ALA H H 1 8.256 . . . . . . A 27 ALA H . 25845 1 49 . 1 1 27 27 ALA HA H 1 4.285 . . . . . . A 27 ALA HA . 25845 1 50 . 1 1 28 28 CYS H H 1 8.083 . . . . . . A 28 CYS H . 25845 1 51 . 1 1 28 28 CYS HA H 1 4.482 . . . . . . A 28 CYS HA . 25845 1 52 . 1 1 29 29 ILE H H 1 8.357 . . . . . . A 29 ILE H . 25845 1 53 . 1 1 29 29 ILE HA H 1 4.268 . . . . . . A 29 ILE HA . 25845 1 54 . 1 1 29 29 ILE HB H 1 1.779 . . . . . . A 29 ILE HB . 25845 1 55 . 1 1 30 30 CYS H H 1 8.964 . . . . . . A 30 CYS H . 25845 1 56 . 1 1 30 30 CYS HA H 1 4.780 . . . . . . A 30 CYS HA . 25845 1 57 . 1 1 31 31 ARG H H 1 8.054 . . . . . . A 31 ARG H . 25845 1 58 . 1 1 31 31 ARG HA H 1 4.285 . . . . . . A 31 ARG HA . 25845 1 59 . 1 1 32 32 GLY H H 1 8.782 . . . . . . A 32 GLY H . 25845 1 60 . 1 1 33 33 ASN H H 1 7.652 . . . . . . A 33 ASN H . 25845 1 61 . 1 1 33 33 ASN HA H 1 4.560 . . . . . . A 33 ASN HA . 25845 1 62 . 1 1 34 34 GLY H H 1 8.227 . . . . . . A 34 GLY H . 25845 1 63 . 1 1 35 35 TYR H H 1 7.271 . . . . . . A 35 TYR H . 25845 1 64 . 1 1 35 35 TYR HA H 1 5.297 . . . . . . A 35 TYR HA . 25845 1 65 . 1 1 36 36 CYS H H 1 8.829 . . . . . . A 36 CYS H . 25845 1 66 . 1 1 36 36 CYS HA H 1 5.275 . . . . . . A 36 CYS HA . 25845 1 67 . 1 1 37 37 GLY H H 1 9.541 . . . . . . A 37 GLY H . 25845 1 stop_ save_