data_6924 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6924 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 discrepin 'structure study' 'The data from this entry were used to determine solution structure of discrepin' 6924 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'IA current' 6924 1 . 'potassium channel blocker' 6924 1 . 'scorpion toxin' 6924 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID . . . '1H chemical shifts for discrepin' 6924 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6924 _Entry.Title ; 1H chemical shifts for discrepin, a scorpion toxin that blocks IA currents of the voltage dependent K+ channels ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-12-13 _Entry.Accession_date 2005-12-13 _Entry.Last_release_date 2006-04-05 _Entry.Original_release_date 2006-04-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Ada Prochnicka-Chalufour . . . 6924 2 Gerardo Corzo . . . 6924 3 Honoo Satake . . . 6924 4 Marie-France Martin-Euaclaire . . . 6924 5 Anna Murgia . R. . 6924 6 Gianfranco Prestipino . . . 6924 7 Gina D'Suze . . . 6924 8 Lourival Possani . D. . 6924 9 Muriel Delepierre . . . 6924 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Unite de RMN des Biomolecules URA 2185 CNRS, Institut Pasteur, Paris, France' . 6924 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6924 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 250 6924 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 . . 2006-04-05 2005-12-13 original author . 6924 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2AXK 'BMRB Entry Tracking System' 6924 stop_ save_ ############### # Citations # ############### save_citation1 _Citation.Sf_category citations _Citation.Sf_framecode citation1 _Citation.Entry_ID 6924 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15369825 _Citation.Full_citation . _Citation.Title ; Discrepin, a new peptide of the subfamily alpha-KTx15 irreversibly blocks K+-channels (IA currents) of cerebellum granular cells ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Arch. Biochem. Biophys.' _Citation.Journal_name_full . _Citation.Journal_volume 430 _Citation.Journal_issue 2 _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 256 _Citation.Page_last 263 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gina D'Suze . . . 6924 1 2 Cesar Batista . V.F. . 6924 1 3 Andrae Frau . . . 6924 1 4 Anna Murgia . R. . 6924 1 5 Fernando Zamudio . Z. . 6924 1 6 Carlos Sevcik . . . 6924 1 7 Lourival Possani . D. . 6924 1 8 Lourival Possani . D. . 6924 1 9 Gianfranco Prestipino . . . 6924 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID A-currents 6924 1 discrepin 6924 1 'K+ channel' 6924 1 'NMR structure' 6924 1 'scorpion toxin' 6924 1 stop_ save_ save_citation2 _Citation.Sf_category citations _Citation.Sf_framecode citation2 _Citation.Entry_ID 6924 _Citation.ID 2 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16460026 _Citation.Full_citation . _Citation.Title ; Solution Structure of Discrepin, a New K(+)-Channel Blocking Peptide from the alpha-KTx15 Subfamily(,). ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 6 _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 1795 _Citation.Page_last 1804 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ada Prochnicka-Chalufour . . . 6924 2 2 Gerardo Corzo . . . 6924 2 3 Honoo Satake . . . 6924 2 4 Marie-France Martin-Eauclaire . . . 6924 2 5 Anna Murgia . R. . 6924 2 6 Gianfranco Prestipino . . . 6924 2 7 Gina D'Suze . . . 6924 2 8 Lourival Possani . D. . 6924 2 9 Muriel Delepierre . . . 6924 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'IA currents' 6924 2 K+-channel 6924 2 'scorpion toxin' 6924 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6924 _Assembly.ID 1 _Assembly.Name 'discrepin monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _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 discrepin 1 $discrepin . . yes native no no . . . 6924 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 8 8 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . 6924 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . 6924 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 6924 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 2AXK . . NMR . 'corresponding structure' . 6924 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_discrepin _Entity.Sf_category entity _Entity.Sf_framecode discrepin _Entity.Entry_ID 6924 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'discrepin, Tityus discrepans toxin from alpha-KTx15 sub-family' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XIDTNVKCSGSSKCVKICID RYNTRGAKCINGRCTCYP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'the first residue of the sequence (Z in 1 letter code) is a pyroglutamic acid PCA.' _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 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2AXK . "Solution Structure Of Discrepin, A Scorpion Venom Toxin Blocking K+ Channels" . . . . . 97.37 38 100.00 100.00 3.04e-16 . . . . 6924 1 2 no EMBL CAY61912 . "discrepin precursor [Tityus discrepans]" . . . . . 97.37 61 100.00 100.00 1.18e-16 . . . . 6924 1 3 no SP P84777 . "RecName: Full=Potassium channel toxin alpha-KTx 15.6; AltName: Full=Discrepin; Flags: Precursor [Tityus discrepans]" . . . . . 97.37 61 100.00 100.00 1.18e-16 . . . . 6924 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'IA current K+-channel blocker' 6924 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID discrepin . 6924 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PCA . 6924 1 2 . ILE . 6924 1 3 . ASP . 6924 1 4 . THR . 6924 1 5 . ASN . 6924 1 6 . VAL . 6924 1 7 . LYS . 6924 1 8 . CYS . 6924 1 9 . SER . 6924 1 10 . GLY . 6924 1 11 . SER . 6924 1 12 . SER . 6924 1 13 . LYS . 6924 1 14 . CYS . 6924 1 15 . VAL . 6924 1 16 . LYS . 6924 1 17 . ILE . 6924 1 18 . CYS . 6924 1 19 . ILE . 6924 1 20 . ASP . 6924 1 21 . ARG . 6924 1 22 . TYR . 6924 1 23 . ASN . 6924 1 24 . THR . 6924 1 25 . ARG . 6924 1 26 . GLY . 6924 1 27 . ALA . 6924 1 28 . LYS . 6924 1 29 . CYS . 6924 1 30 . ILE . 6924 1 31 . ASN . 6924 1 32 . GLY . 6924 1 33 . ARG . 6924 1 34 . CYS . 6924 1 35 . THR . 6924 1 36 . CYS . 6924 1 37 . TYR . 6924 1 38 . PRO . 6924 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PCA 1 1 6924 1 . ILE 2 2 6924 1 . ASP 3 3 6924 1 . THR 4 4 6924 1 . ASN 5 5 6924 1 . VAL 6 6 6924 1 . LYS 7 7 6924 1 . CYS 8 8 6924 1 . SER 9 9 6924 1 . GLY 10 10 6924 1 . SER 11 11 6924 1 . SER 12 12 6924 1 . LYS 13 13 6924 1 . CYS 14 14 6924 1 . VAL 15 15 6924 1 . LYS 16 16 6924 1 . ILE 17 17 6924 1 . CYS 18 18 6924 1 . ILE 19 19 6924 1 . ASP 20 20 6924 1 . ARG 21 21 6924 1 . TYR 22 22 6924 1 . ASN 23 23 6924 1 . THR 24 24 6924 1 . ARG 25 25 6924 1 . GLY 26 26 6924 1 . ALA 27 27 6924 1 . LYS 28 28 6924 1 . CYS 29 29 6924 1 . ILE 30 30 6924 1 . ASN 31 31 6924 1 . GLY 32 32 6924 1 . ARG 33 33 6924 1 . CYS 34 34 6924 1 . THR 35 35 6924 1 . CYS 36 36 6924 1 . TYR 37 37 6924 1 . PRO 38 38 6924 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 6924 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $discrepin . 57059 organism . 'Tityus discrepans' scorpion . . Eukaryota Metazoa Tityus discrepans . . . . . . . . . . . . . . . . . . . . . 6924 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 6924 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $discrepin . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6924 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 6924 _Chem_comp.ID PCA _Chem_comp.Provenance . _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 1 10:14:50 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 6924 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6924 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 6924 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 6924 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 6924 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 6924 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 6924 PCA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6924 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 6924 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 6924 PCA CA . CA . . C . . S 0 . . . . no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 6924 PCA CB . CB . . C . . N 0 . . . . no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 6924 PCA CG . CG . . C . . N 0 . . . . no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 6924 PCA CD . CD . . C . . N 0 . . . . no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 6924 PCA OE . OE . . O . . N 0 . . . . no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 6924 PCA C . C . . C . . N 0 . . . . no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 6924 PCA O . O . . O . . N 0 . . . . no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 6924 PCA OXT . OXT . . O . . N 0 . . . . no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 6924 PCA H . H . . H . . N 0 . . . . no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 6924 PCA HA . HA . . H . . N 0 . . . . no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 6924 PCA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 6924 PCA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 6924 PCA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 6924 PCA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 6924 PCA HXT . HXT . . H . . N 0 . . . . no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 6924 PCA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 6924 PCA 2 . SING N CD no N 2 . 6924 PCA 3 . SING N H no N 3 . 6924 PCA 4 . SING CA CB no N 4 . 6924 PCA 5 . SING CA C no N 5 . 6924 PCA 6 . SING CA HA no N 6 . 6924 PCA 7 . SING CB CG no N 7 . 6924 PCA 8 . SING CB HB2 no N 8 . 6924 PCA 9 . SING CB HB3 no N 9 . 6924 PCA 10 . SING CG CD no N 10 . 6924 PCA 11 . SING CG HG2 no N 11 . 6924 PCA 12 . SING CG HG3 no N 12 . 6924 PCA 13 . DOUB CD OE no N 13 . 6924 PCA 14 . DOUB C O no N 14 . 6924 PCA 15 . SING C OXT no N 15 . 6924 PCA 16 . SING OXT HXT no N 16 . 6924 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6924 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'discrepin, H2O,D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 discrepin . . . 1 $discrepin . protein 3.0 . . mM . . . . 6924 1 2 H20 . . . . . . buffer 90 . . % . . . . 6924 1 3 D20 . . . . . . buffer 10 . . % . . . . 6924 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6924 _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 3 0.5 pH 6924 1 temperature 308 0.5 K 6924 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6924 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1C _Software.Details 'Varian Inc., Palo Alto' save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6924 _Software.ID 2 _Software.Name XEASY _Software.Version 1.2 _Software.Details 'Bartels et al. J. Biomol. NMR (1995) 6, 1-10' 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 6924 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6924 _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 DQF-COSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6924 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6924 1 3 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6924 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6924 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6924 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6924 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 6924 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 $software_1 . . 6924 1 2 $software_2 . . 6924 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PCA HA H 1 3.96 0.025 . 1 . . . . 1 PCA HA . 6924 1 2 . 1 1 1 1 PCA HB2 H 1 1.92 0.025 . 2 . . . . 1 PCA HB2 . 6924 1 3 . 1 1 1 1 PCA HB3 H 1 1.72 0.025 . 2 . . . . 1 PCA HB3 . 6924 1 4 . 1 1 1 1 PCA HG2 H 1 2.36 0.025 . 1 . . . . 1 PCA HG2 . 6924 1 5 . 1 1 1 1 PCA HG3 H 1 2.36 0.025 . 1 . . . . 1 PCA HG3 . 6924 1 6 . 1 1 2 2 ILE H H 1 8.49 0.025 . 1 . . . . 2 ILE H . 6924 1 7 . 1 1 2 2 ILE HA H 1 3.985 0.025 . 1 . . . . 2 ILE HA . 6924 1 8 . 1 1 2 2 ILE HB H 1 1.038 0.025 . 1 . . . . 2 ILE HB . 6924 1 9 . 1 1 2 2 ILE HG12 H 1 1.079 0.025 . 2 . . . . 2 ILE HG12 . 6924 1 10 . 1 1 2 2 ILE HG13 H 1 0.779 0.025 . 2 . . . . 2 ILE HG13 . 6924 1 11 . 1 1 2 2 ILE HG21 H 1 0.32 0.025 . 1 . . . . 2 ILE HG2 . 6924 1 12 . 1 1 2 2 ILE HG22 H 1 0.32 0.025 . 1 . . . . 2 ILE HG2 . 6924 1 13 . 1 1 2 2 ILE HG23 H 1 0.32 0.025 . 1 . . . . 2 ILE HG2 . 6924 1 14 . 1 1 2 2 ILE HD11 H 1 0.36 0.025 . 1 . . . . 2 ILE HD1 . 6924 1 15 . 1 1 2 2 ILE HD12 H 1 0.36 0.025 . 1 . . . . 2 ILE HD1 . 6924 1 16 . 1 1 2 2 ILE HD13 H 1 0.36 0.025 . 1 . . . . 2 ILE HD1 . 6924 1 17 . 1 1 3 3 ASP H H 1 8.799 0.025 . 1 . . . . 3 ASP H . 6924 1 18 . 1 1 3 3 ASP HA H 1 4.78 0.025 . 1 . . . . 3 ASP HA . 6924 1 19 . 1 1 3 3 ASP HB2 H 1 2.961 0.025 . 2 . . . . 3 ASP HB2 . 6924 1 20 . 1 1 3 3 ASP HB3 H 1 2.785 0.025 . 2 . . . . 3 ASP HB3 . 6924 1 21 . 1 1 4 4 THR H H 1 7.94 0.025 . 1 . . . . 4 THR H . 6924 1 22 . 1 1 4 4 THR HA H 1 4.66 0.025 . 1 . . . . 4 THR HA . 6924 1 23 . 1 1 4 4 THR HB H 1 4.34 0.025 . 1 . . . . 4 THR HB . 6924 1 24 . 1 1 4 4 THR HG21 H 1 1.15 0.025 . 1 . . . . 4 THR HG2 . 6924 1 25 . 1 1 4 4 THR HG22 H 1 1.15 0.025 . 1 . . . . 4 THR HG2 . 6924 1 26 . 1 1 4 4 THR HG23 H 1 1.15 0.025 . 1 . . . . 4 THR HG2 . 6924 1 27 . 1 1 5 5 ASN H H 1 8.51 0.025 . 1 . . . . 5 ASN H . 6924 1 28 . 1 1 5 5 ASN HA H 1 4.71 0.025 . 1 . . . . 5 ASN HA . 6924 1 29 . 1 1 5 5 ASN HB2 H 1 2.91 0.025 . 2 . . . . 5 ASN HB2 . 6924 1 30 . 1 1 6 6 VAL H H 1 8.114 0.025 . 1 . . . . 6 VAL H . 6924 1 31 . 1 1 6 6 VAL HA H 1 3.858 0.025 . 1 . . . . 6 VAL HA . 6924 1 32 . 1 1 6 6 VAL HB H 1 1.76 0.025 . 1 . . . . 6 VAL HB . 6924 1 33 . 1 1 6 6 VAL HG11 H 1 0.97 0.025 . 2 . . . . 6 VAL HG1 . 6924 1 34 . 1 1 6 6 VAL HG12 H 1 0.97 0.025 . 2 . . . . 6 VAL HG1 . 6924 1 35 . 1 1 6 6 VAL HG13 H 1 0.97 0.025 . 2 . . . . 6 VAL HG1 . 6924 1 36 . 1 1 6 6 VAL HG21 H 1 0.93 0.025 . 2 . . . . 6 VAL HG2 . 6924 1 37 . 1 1 6 6 VAL HG22 H 1 0.93 0.025 . 2 . . . . 6 VAL HG2 . 6924 1 38 . 1 1 6 6 VAL HG23 H 1 0.93 0.025 . 2 . . . . 6 VAL HG2 . 6924 1 39 . 1 1 7 7 LYS H H 1 8.45 0.025 . 1 . . . . 7 LYS H . 6924 1 40 . 1 1 7 7 LYS HA H 1 4.75 0.025 . 1 . . . . 7 LYS HA . 6924 1 41 . 1 1 7 7 LYS HB2 H 1 1.798 0.025 . 2 . . . . 7 LYS HB2 . 6924 1 42 . 1 1 7 7 LYS HB3 H 1 1.69 0.025 . 2 . . . . 7 LYS HB3 . 6924 1 43 . 1 1 7 7 LYS HG2 H 1 1.583 0.025 . 2 . . . . 7 LYS HG2 . 6924 1 44 . 1 1 7 7 LYS HG3 H 1 1.393 0.025 . 2 . . . . 7 LYS HG3 . 6924 1 45 . 1 1 7 7 LYS HD2 H 1 1.67 0.025 . 1 . . . . 7 LYS HD2 . 6924 1 46 . 1 1 7 7 LYS HD3 H 1 1.67 0.025 . 1 . . . . 7 LYS HD3 . 6924 1 47 . 1 1 7 7 LYS HE2 H 1 2.94 0.025 . 1 . . . . 7 LYS HE2 . 6924 1 48 . 1 1 7 7 LYS HE3 H 1 2.94 0.025 . 1 . . . . 7 LYS HE3 . 6924 1 49 . 1 1 8 8 CYS H H 1 8.193 0.025 . 1 . . . . 8 CYS H . 6924 1 50 . 1 1 8 8 CYS HA H 1 4.86 0.025 . 1 . . . . 8 CYS HA . 6924 1 51 . 1 1 8 8 CYS HB2 H 1 3.432 0.025 . 2 . . . . 8 CYS HB2 . 6924 1 52 . 1 1 8 8 CYS HB3 H 1 2.93 0.025 . 2 . . . . 8 CYS HB3 . 6924 1 53 . 1 1 9 9 SER H H 1 8.854 0.025 . 1 . . . . 9 SER H . 6924 1 54 . 1 1 9 9 SER HA H 1 4.587 0.025 . 1 . . . . 9 SER HA . 6924 1 55 . 1 1 9 9 SER HB2 H 1 3.921 0.025 . 1 . . . . 9 SER HB2 . 6924 1 56 . 1 1 9 9 SER HB3 H 1 3.822 0.025 . 1 . . . . 9 SER HB3 . 6924 1 57 . 1 1 10 10 GLY H H 1 7.663 0.025 . 1 . . . . 10 GLY H . 6924 1 58 . 1 1 10 10 GLY HA2 H 1 4.25 0.025 . 2 . . . . 10 GLY HA2 . 6924 1 59 . 1 1 10 10 GLY HA3 H 1 4.19 0.025 . 2 . . . . 10 GLY HA3 . 6924 1 60 . 1 1 11 11 SER H H 1 8.801 0.025 . 1 . . . . 11 SER H . 6924 1 61 . 1 1 11 11 SER HA H 1 4.037 0.025 . 1 . . . . 11 SER HA . 6924 1 62 . 1 1 11 11 SER HB2 H 1 3.96 0.025 . 1 . . . . 11 SER HB2 . 6924 1 63 . 1 1 11 11 SER HB3 H 1 3.95 0.025 . 1 . . . . 11 SER HB3 . 6924 1 64 . 1 1 12 12 SER H H 1 8.64 0.025 . 1 . . . . 12 SER H . 6924 1 65 . 1 1 12 12 SER HA H 1 4.157 0.025 . 1 . . . . 12 SER HA . 6924 1 66 . 1 1 12 12 SER HB2 H 1 3.94 0.025 . 1 . . . . 12 SER HB2 . 6924 1 67 . 1 1 12 12 SER HB3 H 1 3.94 0.025 . 1 . . . . 12 SER HB3 . 6924 1 68 . 1 1 13 13 LYS H H 1 7.942 0.025 . 1 . . . . 13 LYS H . 6924 1 69 . 1 1 13 13 LYS HA H 1 4.136 0.025 . 1 . . . . 13 LYS HA . 6924 1 70 . 1 1 13 13 LYS HB2 H 1 2.026 0.025 . 2 . . . . 13 LYS HB2 . 6924 1 71 . 1 1 13 13 LYS HB3 H 1 1.78 0.025 . 2 . . . . 13 LYS HB3 . 6924 1 72 . 1 1 13 13 LYS HG2 H 1 1.47 0.025 . 2 . . . . 13 LYS HG2 . 6924 1 73 . 1 1 13 13 LYS HG3 H 1 1.37 0.025 . 2 . . . . 13 LYS HG3 . 6924 1 74 . 1 1 13 13 LYS HD2 H 1 1.71 0.025 . 1 . . . . 13 LYS HD2 . 6924 1 75 . 1 1 13 13 LYS HD3 H 1 1.71 0.025 . 1 . . . . 13 LYS HD3 . 6924 1 76 . 1 1 13 13 LYS HE2 H 1 2.981 0.025 . 1 . . . . 13 LYS HE2 . 6924 1 77 . 1 1 13 13 LYS HE3 H 1 2.839 0.025 . 1 . . . . 13 LYS HE3 . 6924 1 78 . 1 1 13 13 LYS HZ1 H 1 7.542 0.025 . 1 . . . . 13 LYS HZ . 6924 1 79 . 1 1 13 13 LYS HZ2 H 1 7.542 0.025 . 1 . . . . 13 LYS HZ . 6924 1 80 . 1 1 13 13 LYS HZ3 H 1 7.542 0.025 . 1 . . . . 13 LYS HZ . 6924 1 81 . 1 1 14 14 CYS H H 1 7.3 0.025 . 1 . . . . 14 CYS H . 6924 1 82 . 1 1 14 14 CYS HA H 1 4.551 0.025 . 1 . . . . 14 CYS HA . 6924 1 83 . 1 1 14 14 CYS HB2 H 1 2.97 0.025 . 2 . . . . 14 CYS HB2 . 6924 1 84 . 1 1 14 14 CYS HB3 H 1 2.78 0.025 . 2 . . . . 14 CYS HB3 . 6924 1 85 . 1 1 15 15 VAL H H 1 7.732 0.025 . 1 . . . . 15 VAL H . 6924 1 86 . 1 1 15 15 VAL HA H 1 3.295 0.025 . 1 . . . . 15 VAL HA . 6924 1 87 . 1 1 15 15 VAL HB H 1 2.13 0.025 . 1 . . . . 15 VAL HB . 6924 1 88 . 1 1 15 15 VAL HG11 H 1 1.105 0.025 . 1 . . . . 15 VAL HG1 . 6924 1 89 . 1 1 15 15 VAL HG12 H 1 1.105 0.025 . 1 . . . . 15 VAL HG1 . 6924 1 90 . 1 1 15 15 VAL HG13 H 1 1.105 0.025 . 1 . . . . 15 VAL HG1 . 6924 1 91 . 1 1 15 15 VAL HG21 H 1 0.98 0.025 . 1 . . . . 15 VAL HG2 . 6924 1 92 . 1 1 15 15 VAL HG22 H 1 0.98 0.025 . 1 . . . . 15 VAL HG2 . 6924 1 93 . 1 1 15 15 VAL HG23 H 1 0.98 0.025 . 1 . . . . 15 VAL HG2 . 6924 1 94 . 1 1 16 16 LYS H H 1 7.45 0.025 . 1 . . . . 16 LYS H . 6924 1 95 . 1 1 16 16 LYS HA H 1 3.947 0.025 . 1 . . . . 16 LYS HA . 6924 1 96 . 1 1 16 16 LYS HB2 H 1 1.88 0.025 . 1 . . . . 16 LYS HB2 . 6924 1 97 . 1 1 16 16 LYS HB3 H 1 1.88 0.025 . 1 . . . . 16 LYS HB3 . 6924 1 98 . 1 1 16 16 LYS HG2 H 1 1.5 0.025 . 2 . . . . 16 LYS HG2 . 6924 1 99 . 1 1 16 16 LYS HG3 H 1 1.397 0.025 . 2 . . . . 16 LYS HG3 . 6924 1 100 . 1 1 16 16 LYS HD2 H 1 1.68 0.025 . 1 . . . . 16 LYS HD2 . 6924 1 101 . 1 1 16 16 LYS HD3 H 1 1.68 0.025 . 1 . . . . 16 LYS HD3 . 6924 1 102 . 1 1 16 16 LYS HE2 H 1 2.99 0.025 . 1 . . . . 16 LYS HE2 . 6924 1 103 . 1 1 16 16 LYS HE3 H 1 2.99 0.025 . 1 . . . . 16 LYS HE3 . 6924 1 104 . 1 1 17 17 ILE H H 1 7.304 0.025 . 1 . . . . 17 ILE H . 6924 1 105 . 1 1 17 17 ILE HA H 1 3.939 0.025 . 1 . . . . 17 ILE HA . 6924 1 106 . 1 1 17 17 ILE HB H 1 2.128 0.025 . 1 . . . . 17 ILE HB . 6924 1 107 . 1 1 17 17 ILE HG12 H 1 1.602 0.025 . 2 . . . . 17 ILE HG12 . 6924 1 108 . 1 1 17 17 ILE HG13 H 1 1.55 0.025 . 2 . . . . 17 ILE HG13 . 6924 1 109 . 1 1 17 17 ILE HG21 H 1 0.95 0.025 . 1 . . . . 17 ILE HG2 . 6924 1 110 . 1 1 17 17 ILE HG22 H 1 0.95 0.025 . 1 . . . . 17 ILE HG2 . 6924 1 111 . 1 1 17 17 ILE HG23 H 1 0.95 0.025 . 1 . . . . 17 ILE HG2 . 6924 1 112 . 1 1 17 17 ILE HD11 H 1 0.89 0.025 . 1 . . . . 17 ILE HD1 . 6924 1 113 . 1 1 17 17 ILE HD12 H 1 0.89 0.025 . 1 . . . . 17 ILE HD1 . 6924 1 114 . 1 1 17 17 ILE HD13 H 1 0.89 0.025 . 1 . . . . 17 ILE HD1 . 6924 1 115 . 1 1 18 18 CYS H H 1 8.574 0.025 . 1 . . . . 18 CYS H . 6924 1 116 . 1 1 18 18 CYS HA H 1 4.683 0.025 . 1 . . . . 18 CYS HA . 6924 1 117 . 1 1 18 18 CYS HB2 H 1 3.207 0.025 . 2 . . . . 18 CYS HB2 . 6924 1 118 . 1 1 18 18 CYS HB3 H 1 2.91 0.025 . 2 . . . . 18 CYS HB3 . 6924 1 119 . 1 1 19 19 ILE H H 1 8.6 0.025 . 1 . . . . 19 ILE H . 6924 1 120 . 1 1 19 19 ILE HA H 1 3.62 0.025 . 1 . . . . 19 ILE HA . 6924 1 121 . 1 1 19 19 ILE HB H 1 1.81 0.025 . 1 . . . . 19 ILE HB . 6924 1 122 . 1 1 19 19 ILE HG12 H 1 0.79 0.025 . 2 . . . . 19 ILE HG12 . 6924 1 123 . 1 1 19 19 ILE HG13 H 1 0.8 0.025 . 2 . . . . 19 ILE HG13 . 6924 1 124 . 1 1 19 19 ILE HG21 H 1 0.86 0.025 . 1 . . . . 19 ILE HG2 . 6924 1 125 . 1 1 19 19 ILE HG22 H 1 0.86 0.025 . 1 . . . . 19 ILE HG2 . 6924 1 126 . 1 1 19 19 ILE HG23 H 1 0.86 0.025 . 1 . . . . 19 ILE HG2 . 6924 1 127 . 1 1 19 19 ILE HD11 H 1 0.76 0.025 . 1 . . . . 19 ILE HD1 . 6924 1 128 . 1 1 19 19 ILE HD12 H 1 0.76 0.025 . 1 . . . . 19 ILE HD1 . 6924 1 129 . 1 1 19 19 ILE HD13 H 1 0.76 0.025 . 1 . . . . 19 ILE HD1 . 6924 1 130 . 1 1 20 20 ASP H H 1 8.301 0.025 . 1 . . . . 20 ASP H . 6924 1 131 . 1 1 20 20 ASP HA H 1 4.402 0.025 . 1 . . . . 20 ASP HA . 6924 1 132 . 1 1 20 20 ASP HB2 H 1 3.02 0.025 . 2 . . . . 20 ASP HB2 . 6924 1 133 . 1 1 20 20 ASP HB3 H 1 2.901 0.025 . 2 . . . . 20 ASP HB3 . 6924 1 134 . 1 1 21 21 ARG H H 1 8.48 0.025 . 1 . . . . 21 ARG H . 6924 1 135 . 1 1 21 21 ARG HA H 1 4.16 0.025 . 1 . . . . 21 ARG HA . 6924 1 136 . 1 1 21 21 ARG HB2 H 1 1.489 0.025 . 2 . . . . 21 ARG HB2 . 6924 1 137 . 1 1 21 21 ARG HG2 H 1 1.31 0.025 . 1 . . . . 21 ARG HG2 . 6924 1 138 . 1 1 21 21 ARG HG3 H 1 1.016 0.025 . 1 . . . . 21 ARG HG3 . 6924 1 139 . 1 1 21 21 ARG HD2 H 1 3.04 0.025 . 2 . . . . 21 ARG HD2 . 6924 1 140 . 1 1 21 21 ARG HD3 H 1 2.877 0.025 . 2 . . . . 21 ARG HD3 . 6924 1 141 . 1 1 21 21 ARG HE H 1 7.2 0.025 . 1 . . . . 21 ARG HE . 6924 1 142 . 1 1 22 22 TYR H H 1 7.37 0.025 . 1 . . . . 22 TYR H . 6924 1 143 . 1 1 22 22 TYR HA H 1 4.843 0.025 . 1 . . . . 22 TYR HA . 6924 1 144 . 1 1 22 22 TYR HB2 H 1 3.37 0.025 . 2 . . . . 22 TYR HB2 . 6924 1 145 . 1 1 22 22 TYR HB3 H 1 2.75 0.025 . 2 . . . . 22 TYR HB3 . 6924 1 146 . 1 1 22 22 TYR HD1 H 1 7.2 0.025 . 1 . . . . 22 TYR HD1 . 6924 1 147 . 1 1 22 22 TYR HD2 H 1 7.2 0.025 . 1 . . . . 22 TYR HD2 . 6924 1 148 . 1 1 22 22 TYR HE1 H 1 6.59 0.025 . 1 . . . . 22 TYR HE1 . 6924 1 149 . 1 1 22 22 TYR HE2 H 1 6.59 0.025 . 1 . . . . 22 TYR HE2 . 6924 1 150 . 1 1 23 23 ASN H H 1 7.943 0.025 . 1 . . . . 23 ASN H . 6924 1 151 . 1 1 23 23 ASN HA H 1 4.71 0.025 . 1 . . . . 23 ASN HA . 6924 1 152 . 1 1 23 23 ASN HB2 H 1 3.222 0.025 . 2 . . . . 23 ASN HB2 . 6924 1 153 . 1 1 23 23 ASN HB3 H 1 2.64 0.025 . 2 . . . . 23 ASN HB3 . 6924 1 154 . 1 1 24 24 THR H H 1 7.6 0.025 . 1 . . . . 24 THR H . 6924 1 155 . 1 1 24 24 THR HA H 1 4.816 0.025 . 1 . . . . 24 THR HA . 6924 1 156 . 1 1 24 24 THR HB H 1 4.03 0.025 . 1 . . . . 24 THR HB . 6924 1 157 . 1 1 24 24 THR HG21 H 1 1.034 0.025 . 1 . . . . 24 THR HG2 . 6924 1 158 . 1 1 24 24 THR HG22 H 1 1.034 0.025 . 1 . . . . 24 THR HG2 . 6924 1 159 . 1 1 24 24 THR HG23 H 1 1.034 0.025 . 1 . . . . 24 THR HG2 . 6924 1 160 . 1 1 25 25 ARG H H 1 8.113 0.025 . 1 . . . . 25 ARG H . 6924 1 161 . 1 1 25 25 ARG HA H 1 4.321 0.025 . 1 . . . . 25 ARG HA . 6924 1 162 . 1 1 25 25 ARG HB2 H 1 1.88 0.025 . 2 . . . . 25 ARG HB2 . 6924 1 163 . 1 1 25 25 ARG HB3 H 1 1.684 0.025 . 2 . . . . 25 ARG HB3 . 6924 1 164 . 1 1 25 25 ARG HG2 H 1 1.6 0.025 . 1 . . . . 25 ARG HG2 . 6924 1 165 . 1 1 25 25 ARG HG3 H 1 1.55 0.025 . 1 . . . . 25 ARG HG3 . 6924 1 166 . 1 1 25 25 ARG HD2 H 1 3.17 0.025 . 1 . . . . 25 ARG HD2 . 6924 1 167 . 1 1 25 25 ARG HD3 H 1 3.17 0.025 . 1 . . . . 25 ARG HD3 . 6924 1 168 . 1 1 25 25 ARG HE H 1 7.204 0.025 . 1 . . . . 25 ARG HE . 6924 1 169 . 1 1 25 25 ARG HH11 H 1 7.19 0.025 . 1 . . . . 25 ARG HH1 . 6924 1 170 . 1 1 25 25 ARG HH12 H 1 7.19 0.025 . 1 . . . . 25 ARG HH1 . 6924 1 171 . 1 1 26 26 GLY H H 1 8.39 0.025 . 1 . . . . 26 GLY H . 6924 1 172 . 1 1 26 26 GLY HA2 H 1 4.099 0.025 . 2 . . . . 26 GLY HA2 . 6924 1 173 . 1 1 26 26 GLY HA3 H 1 3.5 0.025 . 2 . . . . 26 GLY HA3 . 6924 1 174 . 1 1 27 27 ALA H H 1 7.908 0.025 . 1 . . . . 27 ALA H . 6924 1 175 . 1 1 27 27 ALA HA H 1 5.515 0.025 . 1 . . . . 27 ALA HA . 6924 1 176 . 1 1 27 27 ALA HB1 H 1 1.158 0.025 . 1 . . . . 27 ALA HB . 6924 1 177 . 1 1 27 27 ALA HB2 H 1 1.158 0.025 . 1 . . . . 27 ALA HB . 6924 1 178 . 1 1 27 27 ALA HB3 H 1 1.158 0.025 . 1 . . . . 27 ALA HB . 6924 1 179 . 1 1 28 28 LYS H H 1 9.023 0.025 . 1 . . . . 28 LYS H . 6924 1 180 . 1 1 28 28 LYS HA H 1 4.565 0.025 . 1 . . . . 28 LYS HA . 6924 1 181 . 1 1 28 28 LYS HB2 H 1 1.778 0.025 . 1 . . . . 28 LYS HB2 . 6924 1 182 . 1 1 28 28 LYS HB3 H 1 1.778 0.025 . 1 . . . . 28 LYS HB3 . 6924 1 183 . 1 1 28 28 LYS HG2 H 1 1.369 0.025 . 1 . . . . 28 LYS HG2 . 6924 1 184 . 1 1 28 28 LYS HG3 H 1 1.369 0.025 . 1 . . . . 28 LYS HG3 . 6924 1 185 . 1 1 28 28 LYS HD2 H 1 1.654 0.025 . 2 . . . . 28 LYS HD2 . 6924 1 186 . 1 1 28 28 LYS HD3 H 1 1.583 0.025 . 2 . . . . 28 LYS HD3 . 6924 1 187 . 1 1 28 28 LYS HE2 H 1 2.74 0.025 . 1 . . . . 28 LYS HE2 . 6924 1 188 . 1 1 28 28 LYS HE3 H 1 2.74 0.025 . 1 . . . . 28 LYS HE3 . 6924 1 189 . 1 1 28 28 LYS HZ1 H 1 7.356 0.025 . 1 . . . . 28 LYS HZ . 6924 1 190 . 1 1 28 28 LYS HZ2 H 1 7.356 0.025 . 1 . . . . 28 LYS HZ . 6924 1 191 . 1 1 28 28 LYS HZ3 H 1 7.356 0.025 . 1 . . . . 28 LYS HZ . 6924 1 192 . 1 1 29 29 CYS H H 1 8.763 0.025 . 1 . . . . 29 CYS H . 6924 1 193 . 1 1 29 29 CYS HA H 1 4.91 0.025 . 1 . . . . 29 CYS HA . 6924 1 194 . 1 1 29 29 CYS HB2 H 1 2.843 0.025 . 2 . . . . 29 CYS HB2 . 6924 1 195 . 1 1 29 29 CYS HB3 H 1 2.618 0.025 . 2 . . . . 29 CYS HB3 . 6924 1 196 . 1 1 30 30 ILE H H 1 8.698 0.025 . 1 . . . . 30 ILE H . 6924 1 197 . 1 1 30 30 ILE HA H 1 4.343 0.025 . 1 . . . . 30 ILE HA . 6924 1 198 . 1 1 30 30 ILE HB H 1 1.835 0.025 . 1 . . . . 30 ILE HB . 6924 1 199 . 1 1 30 30 ILE HG12 H 1 1.43 0.025 . 2 . . . . 30 ILE HG12 . 6924 1 200 . 1 1 30 30 ILE HG13 H 1 1.053 0.025 . 2 . . . . 30 ILE HG13 . 6924 1 201 . 1 1 30 30 ILE HG21 H 1 0.862 0.025 . 1 . . . . 30 ILE HG2 . 6924 1 202 . 1 1 30 30 ILE HG22 H 1 0.862 0.025 . 1 . . . . 30 ILE HG2 . 6924 1 203 . 1 1 30 30 ILE HG23 H 1 0.862 0.025 . 1 . . . . 30 ILE HG2 . 6924 1 204 . 1 1 30 30 ILE HD11 H 1 0.83 0.025 . 1 . . . . 30 ILE HD1 . 6924 1 205 . 1 1 30 30 ILE HD12 H 1 0.83 0.025 . 1 . . . . 30 ILE HD1 . 6924 1 206 . 1 1 30 30 ILE HD13 H 1 0.83 0.025 . 1 . . . . 30 ILE HD1 . 6924 1 207 . 1 1 31 31 ASN H H 1 9.455 0.025 . 1 . . . . 31 ASN H . 6924 1 208 . 1 1 31 31 ASN HA H 1 4.34 0.025 . 1 . . . . 31 ASN HA . 6924 1 209 . 1 1 31 31 ASN HB2 H 1 3.06 0.025 . 2 . . . . 31 ASN HB2 . 6924 1 210 . 1 1 31 31 ASN HB3 H 1 2.765 0.025 . 2 . . . . 31 ASN HB3 . 6924 1 211 . 1 1 32 32 GLY H H 1 8.35 0.025 . 1 . . . . 32 GLY H . 6924 1 212 . 1 1 32 32 GLY HA2 H 1 4.08 0.025 . 2 . . . . 32 GLY HA2 . 6924 1 213 . 1 1 32 32 GLY HA3 H 1 3.957 0.025 . 2 . . . . 32 GLY HA3 . 6924 1 214 . 1 1 33 33 ARG H H 1 7.778 0.025 . 1 . . . . 33 ARG H . 6924 1 215 . 1 1 33 33 ARG HA H 1 5.42 0.025 . 1 . . . . 33 ARG HA . 6924 1 216 . 1 1 33 33 ARG HB2 H 1 1.709 0.025 . 1 . . . . 33 ARG HB2 . 6924 1 217 . 1 1 33 33 ARG HB3 H 1 1.709 0.025 . 1 . . . . 33 ARG HB3 . 6924 1 218 . 1 1 33 33 ARG HG2 H 1 1.469 0.025 . 1 . . . . 33 ARG HG2 . 6924 1 219 . 1 1 33 33 ARG HG3 H 1 1.469 0.025 . 1 . . . . 33 ARG HG3 . 6924 1 220 . 1 1 33 33 ARG HD2 H 1 3.185 0.025 . 1 . . . . 33 ARG HD2 . 6924 1 221 . 1 1 33 33 ARG HD3 H 1 3.06 0.025 . 1 . . . . 33 ARG HD3 . 6924 1 222 . 1 1 33 33 ARG HE H 1 7.126 0.025 . 1 . . . . 33 ARG HE . 6924 1 223 . 1 1 34 34 CYS H H 1 8.793 0.025 . 1 . . . . 34 CYS H . 6924 1 224 . 1 1 34 34 CYS HA H 1 5.07 0.025 . 1 . . . . 34 CYS HA . 6924 1 225 . 1 1 34 34 CYS HB2 H 1 2.918 0.025 . 2 . . . . 34 CYS HB2 . 6924 1 226 . 1 1 34 34 CYS HB3 H 1 2.609 0.025 . 2 . . . . 34 CYS HB3 . 6924 1 227 . 1 1 35 35 THR H H 1 9.496 0.025 . 1 . . . . 35 THR H . 6924 1 228 . 1 1 35 35 THR HA H 1 5.152 0.025 . 1 . . . . 35 THR HA . 6924 1 229 . 1 1 35 35 THR HG21 H 1 0.784 0.025 . 1 . . . . 35 THR HG2 . 6924 1 230 . 1 1 35 35 THR HG22 H 1 0.784 0.025 . 1 . . . . 35 THR HG2 . 6924 1 231 . 1 1 35 35 THR HG23 H 1 0.784 0.025 . 1 . . . . 35 THR HG2 . 6924 1 232 . 1 1 36 36 CYS H H 1 8.75 0.025 . 1 . . . . 36 CYS H . 6924 1 233 . 1 1 36 36 CYS HA H 1 5.629 0.025 . 1 . . . . 36 CYS HA . 6924 1 234 . 1 1 36 36 CYS HB2 H 1 2.968 0.025 . 2 . . . . 36 CYS HB2 . 6924 1 235 . 1 1 36 36 CYS HB3 H 1 2.026 0.025 . 2 . . . . 36 CYS HB3 . 6924 1 236 . 1 1 37 37 TYR H H 1 8.53 0.025 . 1 . . . . 37 TYR H . 6924 1 237 . 1 1 37 37 TYR HA H 1 4.848 0.025 . 1 . . . . 37 TYR HA . 6924 1 238 . 1 1 37 37 TYR HB2 H 1 2.93 0.025 . 2 . . . . 37 TYR HB2 . 6924 1 239 . 1 1 37 37 TYR HB3 H 1 2.532 0.025 . 2 . . . . 37 TYR HB3 . 6924 1 240 . 1 1 37 37 TYR HD1 H 1 6.886 0.025 . 1 . . . . 37 TYR HD1 . 6924 1 241 . 1 1 37 37 TYR HD2 H 1 6.886 0.025 . 1 . . . . 37 TYR HD2 . 6924 1 242 . 1 1 37 37 TYR HE1 H 1 6.571 0.025 . 1 . . . . 37 TYR HE1 . 6924 1 243 . 1 1 37 37 TYR HE2 H 1 6.571 0.025 . 1 . . . . 37 TYR HE2 . 6924 1 244 . 1 1 38 38 PRO HA H 1 4.37 0.025 . 1 . . . . 38 PRO HA . 6924 1 245 . 1 1 38 38 PRO HB2 H 1 2.32 0.025 . 2 . . . . 38 PRO HB2 . 6924 1 246 . 1 1 38 38 PRO HB3 H 1 2.08 0.025 . 2 . . . . 38 PRO HB3 . 6924 1 247 . 1 1 38 38 PRO HG2 H 1 2.043 0.025 . 2 . . . . 38 PRO HG2 . 6924 1 248 . 1 1 38 38 PRO HG3 H 1 1.819 0.025 . 2 . . . . 38 PRO HG3 . 6924 1 249 . 1 1 38 38 PRO HD2 H 1 3.766 0.025 . 2 . . . . 38 PRO HD2 . 6924 1 250 . 1 1 38 38 PRO HD3 H 1 3.389 0.025 . 2 . . . . 38 PRO HD3 . 6924 1 stop_ save_