data_5024 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5024 _Entry.Title ; The NMR solution structure of alpha-bungarotoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-05-21 _Entry.Accession_date 2001-05-21 _Entry.Last_release_date 2001-05-21 _Entry.Original_release_date 2001-05-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Haoyu Zeng . . . . 5024 2 Leonard Moise . . . . 5024 3 Marianne Grant . A. . . 5024 4 Edward Hawrot . . . . 5024 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5024 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 298 5024 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 . . 2001-07-05 . original BMRB . 5024 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5024 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11312275 _Citation.Full_citation . _Citation.Title ; The Solution Structure of the Complex Formed between alpha-Bungarotoxin and an 18mer Cognate Peptide Derived from the alpha1 Subunit of the Nicotinic Acetylcholine Receptor from Torpedo californica ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 276 _Citation.Journal_issue 25 _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 22930 _Citation.Page_last 22940 _Citation.Year 2001 _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 Haoyu Zeng . . . . 5024 1 2 Leonard Moise . . . . 5024 1 3 Marianne Grant . A. . . 5024 1 4 Edward Hawrot . . . . 5024 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR solution structure' 5024 1 alpha-bungarotoxin 5024 1 alpha-neurotoxin 5024 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Bgtx _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Bgtx _Assembly.Entry_ID 5024 _Assembly.ID 1 _Assembly.Name ALPHA-BUNGAROTOXIN _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5024 1 stop_ 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 Alpha-Bungarotoxin 1 $Bgtx . . . native . . . . . 5024 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 5024 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 44 44 SG . . . . . . . . . . . . 5024 1 3 disulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 5024 1 4 disulfide single . 1 . 1 CYS 48 48 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . . . 5024 1 5 disulfide single . 1 . 1 CYS 60 60 SG . 1 . 1 CYS 65 65 SG . . . . . . . . . . . . 5024 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 yes PDB 1IDL . . . . . . 5024 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID ALPHA-BUNGAROTOXIN system 5024 1 Bgtx abbreviation 5024 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Bgtx _Entity.Sf_category entity _Entity.Sf_framecode Bgtx _Entity.Entry_ID 5024 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name alpha-neurotoxin _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 ; IVCHTTATSPISAVTCPPGE NLCYRKMWCDAFCSSRGKVV ELGCAATCPSKKPYEEVTCC STDKCNPHPKQRPG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7977 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . no BMRB 15130 . alpha-BTX . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no BMRB 4195 . alpha-Bungarotoxin . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no BMRB 4948 . A-BUNGAROTOXIN . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no BMRB 5006 . alpha-bungarotoxin . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no BMRB 5025 . alpha-neurotoxin . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no BMRB 5988 . alpha-bungarotoxin . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1ABT . 'Nmr Solution Structure Of An Alpha-Bungarotoxin(Slash) Nicotinic Receptor Peptide Complex' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1BXP . 'Solution Nmr Structure Of The Complex Of Alpha-Bungarotoxin With A Library Derived Peptide, 20 Structures' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1HAA . 'A Beta-Hairpin Structure In A 13-Mer Peptide That Binds A- Bungarotoxin With High Affinity And Neutralizes Its Toxicity' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1HAJ . 'A Beta-Hairpin Structure In A 13-Mer Peptide That Binds A- Bungarotoxin With High Affinity And Neutralizes Its Toxicity' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1HC9 . 'A-Bungarotoxin Complexed With High Affinity Peptide' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1HOY . 'Nmr Structure Of The Complex Between A-Bungarotoxin And A Mimotope Of The Nicotinic Acetilcholine Receptor' . . . . . 98.65 74 100.00 100.00 6.02e-35 . . . . 5024 1 . no PDB 1IDG . 'The Nmr Solution Structure Of The Complex Formed Between Alpha-Bungarotoxin And An 18mer Cognate Peptide' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1IDH . 'The Nmr Solution Structure Of The Complex Formed Between Alpha-Bungarotoxin And An 18mer Cognate Peptide' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1IDI . 'The Nmr Solution Structure Of Alpha-Bungarotoxin' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1IDL . 'The Nmr Solution Structure Of Alpha-Bungarotoxin' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1IK8 . 'Nmr Structure Of Alpha-Bungarotoxin' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1IKC . 'Nmr Structure Of Alpha-Bungarotoxin' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1JBD . 'Nmr Structure Of The Complex Between Alpha-Bungarotoxin And A Mimotope Of The Nicotinic Acetilcholine Receptor' . . . . . 98.65 74 100.00 100.00 6.02e-35 . . . . 5024 1 . no PDB 1KC4 . ; Nmr Structural Analysis Of The Complex Formed Between Alpha- Bungarotoxin And The Principal Alpha-Neurotoxin Binding Sequence On The Alpha7 Subunit Of A Neuronal Nicotinic Acetylcholine Receptor ; . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1KFH . 'Solution Structure Of Alpha-Bungarotoxin By Nmr Spectroscopy' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1KL8 . ; Nmr Structural Analysis Of The Complex Formed Between Alpha- Bungarotoxin And The Principal Alpha-Neurotoxin Binding Sequence On The Alpha7 Subunit Of A Neuronal Nicotinic Acetylcholine Receptor ; . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1L4W . 'Nmr Structure Of An Achr-Peptide (Torpedo Californica, Alpha-Subunit Residues 182-202) In Complex With Alpha- Bungarotoxin' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1LJZ . 'Nmr Structure Of An Achr-Peptide (Torpedo Californica, Alpha-Subunit Residues 182-202) In Complex With Alpha- Bungarotoxin' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 1RGJ . ; Nmr Structure Of The Complex Between Alpha-Bungarotoxin And Mimotope Of The Nicotinic Acetilcholine Receptor With Enhanced Activity ; . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 2BTX . 'Solution Nmr Structure Of The Complex Of Alpha-Bungarotoxin With A Library Derived Peptide, Nmr, Minimized Average Structure' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no PDB 2QC1 . ; Crystal Structure Of The Extracellular Domain Of The Nicotinic Acetylcholine Receptor 1 Subunit Bound To Alpha- Bungarotoxin At 1.9 A Resolution ; . . . . . 100.00 74 98.65 98.65 4.21e-35 . . . . 5024 1 . no EMBL CAA63045 . 'alpha-bungarotoxin [Bungarus multicinctus]' . . . . . 100.00 74 100.00 100.00 1.38e-35 . . . . 5024 1 . no EMBL CAB50692 . 'snake venom [Bungarus multicinctus]' . . . . . 100.00 95 98.65 98.65 7.42e-36 . . . . 5024 1 . no EMBL CAB51841 . 'alpha-bungarotoxin (V31) [Bungarus multicinctus]' . . . . . 100.00 95 98.65 98.65 7.23e-36 . . . . 5024 1 . no EMBL CAB51842 . 'alpha-bungarotoxin (A31) [Bungarus multicinctus]' . . . . . 100.00 95 100.00 100.00 3.01e-36 . . . . 5024 1 . no EMBL CAB51843 . 'alpha-bungarotoxin (V31) [Bungarus multicinctus]' . . . . . 100.00 95 98.65 98.65 7.23e-36 . . . . 5024 1 . no GenBank AAC83981 . 'alpha-bungarotoxin precursor [Bungarus multicinctus]' . . . . . 100.00 95 100.00 100.00 3.01e-36 . . . . 5024 1 . no GenBank AAC83982 . 'alpha-bungarotoxin [Bungarus multicinctus]' . . . . . 100.00 74 98.65 100.00 3.19e-35 . . . . 5024 1 . no GenBank AAC83983 . 'alpha-bungarotoxin isoform R2 [Bungarus multicinctus]' . . . . . 100.00 74 98.65 100.00 3.19e-35 . . . . 5024 1 . no GenBank AAC83984 . 'alpha-bungarotoxin isoform R3 [Bungarus multicinctus]' . . . . . 100.00 74 98.65 100.00 3.19e-35 . . . . 5024 1 . no GenBank AAC83989 . 'alpha-bungarotoxin isoform R1 [Bungarus multicinctus]' . . . . . 100.00 74 98.65 100.00 3.19e-35 . . . . 5024 1 . no SWISS-PROT P60615 . 'Alpha-bungarotoxin isoform A31 precursor (Alpha-Bgt(A31)) (Alpha-BTX A31) (BGTX A31) (Long neurotoxin 1)' . . . . . 100.00 95 100.00 100.00 3.01e-36 . . . . 5024 1 . no SWISS-PROT P60616 . 'Alpha-bungarotoxin isoform V31 precursor (Alpha-Bgt(V31)) (Alpha-BTX V31) (BGTX V31) (Long neurotoxin 1)' . . . . . 100.00 95 98.65 98.65 7.23e-36 . . . . 5024 1 . no SWISS-PROT Q7T3J2 . 'Alpha-bungarotoxin, isoform A31 precursor' . . . . . 100.00 95 100.00 100.00 3.01e-36 . . . . 5024 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID alpha-Ntx abbreviation 5024 1 alpha-neurotoxin common 5024 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 . ILE . 5024 1 2 . VAL . 5024 1 3 . CYS . 5024 1 4 . HIS . 5024 1 5 . THR . 5024 1 6 . THR . 5024 1 7 . ALA . 5024 1 8 . THR . 5024 1 9 . SER . 5024 1 10 . PRO . 5024 1 11 . ILE . 5024 1 12 . SER . 5024 1 13 . ALA . 5024 1 14 . VAL . 5024 1 15 . THR . 5024 1 16 . CYS . 5024 1 17 . PRO . 5024 1 18 . PRO . 5024 1 19 . GLY . 5024 1 20 . GLU . 5024 1 21 . ASN . 5024 1 22 . LEU . 5024 1 23 . CYS . 5024 1 24 . TYR . 5024 1 25 . ARG . 5024 1 26 . LYS . 5024 1 27 . MET . 5024 1 28 . TRP . 5024 1 29 . CYS . 5024 1 30 . ASP . 5024 1 31 . ALA . 5024 1 32 . PHE . 5024 1 33 . CYS . 5024 1 34 . SER . 5024 1 35 . SER . 5024 1 36 . ARG . 5024 1 37 . GLY . 5024 1 38 . LYS . 5024 1 39 . VAL . 5024 1 40 . VAL . 5024 1 41 . GLU . 5024 1 42 . LEU . 5024 1 43 . GLY . 5024 1 44 . CYS . 5024 1 45 . ALA . 5024 1 46 . ALA . 5024 1 47 . THR . 5024 1 48 . CYS . 5024 1 49 . PRO . 5024 1 50 . SER . 5024 1 51 . LYS . 5024 1 52 . LYS . 5024 1 53 . PRO . 5024 1 54 . TYR . 5024 1 55 . GLU . 5024 1 56 . GLU . 5024 1 57 . VAL . 5024 1 58 . THR . 5024 1 59 . CYS . 5024 1 60 . CYS . 5024 1 61 . SER . 5024 1 62 . THR . 5024 1 63 . ASP . 5024 1 64 . LYS . 5024 1 65 . CYS . 5024 1 66 . ASN . 5024 1 67 . PRO . 5024 1 68 . HIS . 5024 1 69 . PRO . 5024 1 70 . LYS . 5024 1 71 . GLN . 5024 1 72 . ARG . 5024 1 73 . PRO . 5024 1 74 . GLY . 5024 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 . ILE 1 1 5024 1 . VAL 2 2 5024 1 . CYS 3 3 5024 1 . HIS 4 4 5024 1 . THR 5 5 5024 1 . THR 6 6 5024 1 . ALA 7 7 5024 1 . THR 8 8 5024 1 . SER 9 9 5024 1 . PRO 10 10 5024 1 . ILE 11 11 5024 1 . SER 12 12 5024 1 . ALA 13 13 5024 1 . VAL 14 14 5024 1 . THR 15 15 5024 1 . CYS 16 16 5024 1 . PRO 17 17 5024 1 . PRO 18 18 5024 1 . GLY 19 19 5024 1 . GLU 20 20 5024 1 . ASN 21 21 5024 1 . LEU 22 22 5024 1 . CYS 23 23 5024 1 . TYR 24 24 5024 1 . ARG 25 25 5024 1 . LYS 26 26 5024 1 . MET 27 27 5024 1 . TRP 28 28 5024 1 . CYS 29 29 5024 1 . ASP 30 30 5024 1 . ALA 31 31 5024 1 . PHE 32 32 5024 1 . CYS 33 33 5024 1 . SER 34 34 5024 1 . SER 35 35 5024 1 . ARG 36 36 5024 1 . GLY 37 37 5024 1 . LYS 38 38 5024 1 . VAL 39 39 5024 1 . VAL 40 40 5024 1 . GLU 41 41 5024 1 . LEU 42 42 5024 1 . GLY 43 43 5024 1 . CYS 44 44 5024 1 . ALA 45 45 5024 1 . ALA 46 46 5024 1 . THR 47 47 5024 1 . CYS 48 48 5024 1 . PRO 49 49 5024 1 . SER 50 50 5024 1 . LYS 51 51 5024 1 . LYS 52 52 5024 1 . PRO 53 53 5024 1 . TYR 54 54 5024 1 . GLU 55 55 5024 1 . GLU 56 56 5024 1 . VAL 57 57 5024 1 . THR 58 58 5024 1 . CYS 59 59 5024 1 . CYS 60 60 5024 1 . SER 61 61 5024 1 . THR 62 62 5024 1 . ASP 63 63 5024 1 . LYS 64 64 5024 1 . CYS 65 65 5024 1 . ASN 66 66 5024 1 . PRO 67 67 5024 1 . HIS 68 68 5024 1 . PRO 69 69 5024 1 . LYS 70 70 5024 1 . GLN 71 71 5024 1 . ARG 72 72 5024 1 . PRO 73 73 5024 1 . GLY 74 74 5024 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 5024 _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 $Bgtx . 8616 . . 'Bungarus multicinctus' 'Many-banded krait' . . Eukaryota Metazoa Bungarus multicinctus . . . . . . . . . . . . . 5024 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 5024 _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 $Bgtx . vendor . . . . . . . . . . . . . . . . 5024 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5024 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 alpha-neurotoxin . . . 1 $Bgtx . . 2.0 . . mM . . . . 5024 1 2 'potassium acetate' [U-2H] . . . . . . 50 . . mM . . . . 5024 1 3 H2O . . . . . . . 95 . . % . . . . 5024 1 4 D2O . . . . . . . 5 . . % . . . . 5024 1 5 'sodium azide' . . . . . . . 0.05 . . % . . . . 5024 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5024 _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' 28.7 . mM 5024 1 pH 4.0 0.2 pH 5024 1 pressure 1 . atm 5024 1 temperature 308 1 K 5024 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5024 _Software.ID 1 _Software.Type . _Software.Name XWINNMR _Software.Version 2.1 _Software.DOI . _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5024 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5024 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 1.8 _Software.DOI . _Software.Details 'Delaglio, F. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5024 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 5024 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version 3.95 _Software.DOI . _Software.Details 'Goddard, T.D. and Kneller, D.G.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5024 3 stop_ save_ save_CNSsolve _Software.Sf_category software _Software.Sf_framecode CNSsolve _Software.Entry_ID 5024 _Software.ID 4 _Software.Type . _Software.Name CNSsolve _Software.Version 1.0 _Software.DOI . _Software.Details 'Brunger, A.T. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5024 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5024 _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_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5024 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 600 . . . 5024 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 5024 _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 TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5024 1 2 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5024 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 5024 _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 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 internal cylindrical perpendicular . . 5024 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5024 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 TOCSY' 1 $sample_1 . 5024 1 2 '2D NOESY' 1 $sample_1 . 5024 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL HA H 1 5.00 0.01 . 1 . . . . . . . . . 5024 1 2 . 1 1 2 2 VAL HB H 1 1.60 0.01 . 1 . . . . . . . . . 5024 1 3 . 1 1 2 2 VAL HG11 H 1 0.90 0.01 . 2 . . . . . . . . . 5024 1 4 . 1 1 2 2 VAL HG12 H 1 0.90 0.01 . 2 . . . . . . . . . 5024 1 5 . 1 1 2 2 VAL HG13 H 1 0.90 0.01 . 2 . . . . . . . . . 5024 1 6 . 1 1 2 2 VAL HG21 H 1 0.63 0.01 . 2 . . . . . . . . . 5024 1 7 . 1 1 2 2 VAL HG22 H 1 0.63 0.01 . 2 . . . . . . . . . 5024 1 8 . 1 1 2 2 VAL HG23 H 1 0.63 0.01 . 2 . . . . . . . . . 5024 1 9 . 1 1 2 2 VAL H H 1 8.18 0.01 . 1 . . . . . . . . . 5024 1 10 . 1 1 3 3 CYS HA H 1 5.13 0.01 . 1 . . . . . . . . . 5024 1 11 . 1 1 3 3 CYS HB2 H 1 3.04 0.01 . 2 . . . . . . . . . 5024 1 12 . 1 1 3 3 CYS HB3 H 1 2.45 0.01 . 2 . . . . . . . . . 5024 1 13 . 1 1 3 3 CYS H H 1 8.81 0.01 . 1 . . . . . . . . . 5024 1 14 . 1 1 4 4 HIS HA H 1 5.10 0.01 . 1 . . . . . . . . . 5024 1 15 . 1 1 4 4 HIS HB2 H 1 2.98 0.01 . 2 . . . . . . . . . 5024 1 16 . 1 1 4 4 HIS HB3 H 1 2.69 0.01 . 2 . . . . . . . . . 5024 1 17 . 1 1 4 4 HIS HD2 H 1 6.48 0.01 . 2 . . . . . . . . . 5024 1 18 . 1 1 4 4 HIS H H 1 9.20 0.01 . 1 . . . . . . . . . 5024 1 19 . 1 1 5 5 THR HA H 1 5.20 0.01 . 1 . . . . . . . . . 5024 1 20 . 1 1 5 5 THR HB H 1 4.04 0.01 . 1 . . . . . . . . . 5024 1 21 . 1 1 5 5 THR HG21 H 1 1.35 0.01 . 1 . . . . . . . . . 5024 1 22 . 1 1 5 5 THR HG22 H 1 1.35 0.01 . 1 . . . . . . . . . 5024 1 23 . 1 1 5 5 THR HG23 H 1 1.35 0.01 . 1 . . . . . . . . . 5024 1 24 . 1 1 5 5 THR H H 1 9.10 0.01 . 1 . . . . . . . . . 5024 1 25 . 1 1 6 6 THR HA H 1 4.77 0.01 . 1 . . . . . . . . . 5024 1 26 . 1 1 6 6 THR H H 1 8.27 0.01 . 1 . . . . . . . . . 5024 1 27 . 1 1 7 7 ALA HA H 1 4.38 0.01 . 1 . . . . . . . . . 5024 1 28 . 1 1 7 7 ALA HB1 H 1 1.58 0.01 . 1 . . . . . . . . . 5024 1 29 . 1 1 7 7 ALA HB2 H 1 1.58 0.01 . 1 . . . . . . . . . 5024 1 30 . 1 1 7 7 ALA HB3 H 1 1.58 0.01 . 1 . . . . . . . . . 5024 1 31 . 1 1 7 7 ALA H H 1 9.28 0.01 . 1 . . . . . . . . . 5024 1 32 . 1 1 8 8 THR HA H 1 4.55 0.01 . 1 . . . . . . . . . 5024 1 33 . 1 1 8 8 THR H H 1 7.10 0.01 . 1 . . . . . . . . . 5024 1 34 . 1 1 9 9 SER HA H 1 4.66 0.01 . 1 . . . . . . . . . 5024 1 35 . 1 1 9 9 SER HB2 H 1 3.83 0.01 . 2 . . . . . . . . . 5024 1 36 . 1 1 9 9 SER HB3 H 1 3.72 0.01 . 2 . . . . . . . . . 5024 1 37 . 1 1 9 9 SER H H 1 8.29 0.01 . 1 . . . . . . . . . 5024 1 38 . 1 1 10 10 PRO HA H 1 4.91 0.01 . 1 . . . . . . . . . 5024 1 39 . 1 1 10 10 PRO HB2 H 1 2.19 0.01 . 2 . . . . . . . . . 5024 1 40 . 1 1 10 10 PRO HB3 H 1 2.56 0.01 . 2 . . . . . . . . . 5024 1 41 . 1 1 11 11 ILE HA H 1 4.18 0.01 . 1 . . . . . . . . . 5024 1 42 . 1 1 11 11 ILE HB H 1 1.73 0.01 . 1 . . . . . . . . . 5024 1 43 . 1 1 11 11 ILE HG12 H 1 1.07 0.01 . 2 . . . . . . . . . 5024 1 44 . 1 1 11 11 ILE HG21 H 1 1.23 0.01 . 1 . . . . . . . . . 5024 1 45 . 1 1 11 11 ILE HG22 H 1 1.23 0.01 . 1 . . . . . . . . . 5024 1 46 . 1 1 11 11 ILE HG23 H 1 1.23 0.01 . 1 . . . . . . . . . 5024 1 47 . 1 1 11 11 ILE H H 1 8.46 0.01 . 1 . . . . . . . . . 5024 1 48 . 1 1 12 12 SER HA H 1 4.96 0.01 . 1 . . . . . . . . . 5024 1 49 . 1 1 12 12 SER HB2 H 1 3.83 0.01 . 2 . . . . . . . . . 5024 1 50 . 1 1 12 12 SER H H 1 7.79 0.01 . 1 . . . . . . . . . 5024 1 51 . 1 1 13 13 ALA HA H 1 5.19 0.01 . 1 . . . . . . . . . 5024 1 52 . 1 1 13 13 ALA HB1 H 1 0.96 0.01 . 1 . . . . . . . . . 5024 1 53 . 1 1 13 13 ALA HB2 H 1 0.96 0.01 . 1 . . . . . . . . . 5024 1 54 . 1 1 13 13 ALA HB3 H 1 0.96 0.01 . 1 . . . . . . . . . 5024 1 55 . 1 1 13 13 ALA H H 1 8.31 0.01 . 1 . . . . . . . . . 5024 1 56 . 1 1 14 14 VAL HA H 1 4.71 0.01 . 1 . . . . . . . . . 5024 1 57 . 1 1 14 14 VAL HG11 H 1 0.87 0.01 . 2 . . . . . . . . . 5024 1 58 . 1 1 14 14 VAL HG12 H 1 0.87 0.01 . 2 . . . . . . . . . 5024 1 59 . 1 1 14 14 VAL HG13 H 1 0.87 0.01 . 2 . . . . . . . . . 5024 1 60 . 1 1 14 14 VAL H H 1 8.87 0.01 . 1 . . . . . . . . . 5024 1 61 . 1 1 15 15 THR HA H 1 4.48 0.01 . 1 . . . . . . . . . 5024 1 62 . 1 1 15 15 THR HB H 1 4.04 0.01 . 1 . . . . . . . . . 5024 1 63 . 1 1 15 15 THR HG21 H 1 1.29 0.01 . 1 . . . . . . . . . 5024 1 64 . 1 1 15 15 THR HG22 H 1 1.29 0.01 . 1 . . . . . . . . . 5024 1 65 . 1 1 15 15 THR HG23 H 1 1.29 0.01 . 1 . . . . . . . . . 5024 1 66 . 1 1 15 15 THR H H 1 8.52 0.01 . 1 . . . . . . . . . 5024 1 67 . 1 1 16 16 CYS HA H 1 4.90 0.01 . 1 . . . . . . . . . 5024 1 68 . 1 1 16 16 CYS HB2 H 1 3.31 0.01 . 2 . . . . . . . . . 5024 1 69 . 1 1 16 16 CYS HB3 H 1 3.05 0.01 . 2 . . . . . . . . . 5024 1 70 . 1 1 16 16 CYS H H 1 8.92 0.01 . 1 . . . . . . . . . 5024 1 71 . 1 1 18 18 PRO HA H 1 4.48 0.01 . 1 . . . . . . . . . 5024 1 72 . 1 1 19 19 GLY HA2 H 1 4.34 0.01 . 2 . . . . . . . . . 5024 1 73 . 1 1 19 19 GLY HA3 H 1 3.71 0.01 . 2 . . . . . . . . . 5024 1 74 . 1 1 19 19 GLY H H 1 8.81 0.01 . 1 . . . . . . . . . 5024 1 75 . 1 1 20 20 GLU HA H 1 4.34 0.01 . 1 . . . . . . . . . 5024 1 76 . 1 1 20 20 GLU HB2 H 1 2.33 0.01 . 2 . . . . . . . . . 5024 1 77 . 1 1 20 20 GLU HB3 H 1 2.23 0.01 . 2 . . . . . . . . . 5024 1 78 . 1 1 20 20 GLU HG2 H 1 2.07 0.01 . 2 . . . . . . . . . 5024 1 79 . 1 1 20 20 GLU HG3 H 1 1.70 0.01 . 2 . . . . . . . . . 5024 1 80 . 1 1 20 20 GLU H H 1 7.86 0.01 . 1 . . . . . . . . . 5024 1 81 . 1 1 21 21 ASN HA H 1 5.01 0.01 . 1 . . . . . . . . . 5024 1 82 . 1 1 21 21 ASN HB2 H 1 3.04 0.01 . 2 . . . . . . . . . 5024 1 83 . 1 1 21 21 ASN HB3 H 1 2.70 0.01 . 2 . . . . . . . . . 5024 1 84 . 1 1 21 21 ASN H H 1 8.01 0.01 . 1 . . . . . . . . . 5024 1 85 . 1 1 22 22 LEU HA H 1 5.05 0.01 . 1 . . . . . . . . . 5024 1 86 . 1 1 22 22 LEU HB2 H 1 1.74 0.01 . 2 . . . . . . . . . 5024 1 87 . 1 1 22 22 LEU HB3 H 1 1.50 0.01 . 2 . . . . . . . . . 5024 1 88 . 1 1 22 22 LEU HD11 H 1 0.75 0.01 . 2 . . . . . . . . . 5024 1 89 . 1 1 22 22 LEU HD12 H 1 0.75 0.01 . 2 . . . . . . . . . 5024 1 90 . 1 1 22 22 LEU HD13 H 1 0.75 0.01 . 2 . . . . . . . . . 5024 1 91 . 1 1 22 22 LEU HG H 1 1.63 0.01 . 2 . . . . . . . . . 5024 1 92 . 1 1 22 22 LEU H H 1 8.31 0.01 . 1 . . . . . . . . . 5024 1 93 . 1 1 23 23 CYS HA H 1 5.99 0.01 . 1 . . . . . . . . . 5024 1 94 . 1 1 23 23 CYS HB2 H 1 3.29 0.01 . 2 . . . . . . . . . 5024 1 95 . 1 1 23 23 CYS HB3 H 1 2.90 0.01 . 2 . . . . . . . . . 5024 1 96 . 1 1 23 23 CYS H H 1 8.81 0.01 . 1 . . . . . . . . . 5024 1 97 . 1 1 24 24 TYR HA H 1 6.03 0.01 . 1 . . . . . . . . . 5024 1 98 . 1 1 24 24 TYR HB2 H 1 3.06 0.01 . 2 . . . . . . . . . 5024 1 99 . 1 1 24 24 TYR HB3 H 1 2.73 0.01 . 2 . . . . . . . . . 5024 1 100 . 1 1 24 24 TYR H H 1 9.06 0.01 . 1 . . . . . . . . . 5024 1 101 . 1 1 25 25 ARG HA H 1 5.27 0.01 . 1 . . . . . . . . . 5024 1 102 . 1 1 25 25 ARG HB2 H 1 1.96 0.01 . 2 . . . . . . . . . 5024 1 103 . 1 1 25 25 ARG HG2 H 1 1.57 0.01 . 2 . . . . . . . . . 5024 1 104 . 1 1 25 25 ARG HG3 H 1 1.39 0.01 . 2 . . . . . . . . . 5024 1 105 . 1 1 25 25 ARG H H 1 9.10 0.01 . 1 . . . . . . . . . 5024 1 106 . 1 1 26 26 LYS HA H 1 5.84 0.01 . 1 . . . . . . . . . 5024 1 107 . 1 1 26 26 LYS HB2 H 1 2.15 0.01 . 2 . . . . . . . . . 5024 1 108 . 1 1 26 26 LYS HB3 H 1 1.96 0.01 . 2 . . . . . . . . . 5024 1 109 . 1 1 26 26 LYS HG2 H 1 1.63 0.01 . 2 . . . . . . . . . 5024 1 110 . 1 1 26 26 LYS H H 1 9.87 0.01 . 1 . . . . . . . . . 5024 1 111 . 1 1 27 27 MET HA H 1 6.10 0.01 . 1 . . . . . . . . . 5024 1 112 . 1 1 27 27 MET HB2 H 1 2.53 0.01 . 2 . . . . . . . . . 5024 1 113 . 1 1 27 27 MET HB3 H 1 2.12 0.01 . 2 . . . . . . . . . 5024 1 114 . 1 1 27 27 MET H H 1 9.26 0.01 . 1 . . . . . . . . . 5024 1 115 . 1 1 28 28 TRP HA H 1 5.29 0.01 . 1 . . . . . . . . . 5024 1 116 . 1 1 28 28 TRP HB2 H 1 3.50 0.01 . 2 . . . . . . . . . 5024 1 117 . 1 1 28 28 TRP HB3 H 1 3.70 0.01 . 2 . . . . . . . . . 5024 1 118 . 1 1 28 28 TRP H H 1 8.61 0.01 . 1 . . . . . . . . . 5024 1 119 . 1 1 29 29 CYS HA H 1 5.17 0.01 . 1 . . . . . . . . . 5024 1 120 . 1 1 29 29 CYS HB2 H 1 3.49 0.01 . 2 . . . . . . . . . 5024 1 121 . 1 1 29 29 CYS HB3 H 1 3.09 0.01 . 2 . . . . . . . . . 5024 1 122 . 1 1 29 29 CYS H H 1 9.38 0.01 . 1 . . . . . . . . . 5024 1 123 . 1 1 30 30 ASP HA H 1 4.90 0.01 . 1 . . . . . . . . . 5024 1 124 . 1 1 30 30 ASP HB2 H 1 3.27 0.01 . 2 . . . . . . . . . 5024 1 125 . 1 1 30 30 ASP HB3 H 1 2.75 0.01 . 2 . . . . . . . . . 5024 1 126 . 1 1 30 30 ASP H H 1 8.36 0.01 . 1 . . . . . . . . . 5024 1 127 . 1 1 31 31 ALA HA H 1 4.08 0.01 . 1 . . . . . . . . . 5024 1 128 . 1 1 31 31 ALA HB1 H 1 1.11 0.01 . 1 . . . . . . . . . 5024 1 129 . 1 1 31 31 ALA HB2 H 1 1.11 0.01 . 1 . . . . . . . . . 5024 1 130 . 1 1 31 31 ALA HB3 H 1 1.11 0.01 . 1 . . . . . . . . . 5024 1 131 . 1 1 31 31 ALA H H 1 8.30 0.01 . 1 . . . . . . . . . 5024 1 132 . 1 1 32 32 PHE HA H 1 4.86 0.01 . 1 . . . . . . . . . 5024 1 133 . 1 1 32 32 PHE HB2 H 1 3.47 0.01 . 2 . . . . . . . . . 5024 1 134 . 1 1 32 32 PHE HB3 H 1 3.00 0.01 . 2 . . . . . . . . . 5024 1 135 . 1 1 32 32 PHE H H 1 8.35 0.01 . 1 . . . . . . . . . 5024 1 136 . 1 1 33 33 CYS HA H 1 4.73 0.01 . 1 . . . . . . . . . 5024 1 137 . 1 1 33 33 CYS HB2 H 1 3.63 0.01 . 2 . . . . . . . . . 5024 1 138 . 1 1 33 33 CYS HB3 H 1 3.22 0.01 . 2 . . . . . . . . . 5024 1 139 . 1 1 33 33 CYS H H 1 7.77 0.01 . 1 . . . . . . . . . 5024 1 140 . 1 1 34 34 SER HA H 1 4.35 0.01 . 1 . . . . . . . . . 5024 1 141 . 1 1 34 34 SER HB2 H 1 4.09 0.01 . 2 . . . . . . . . . 5024 1 142 . 1 1 34 34 SER HB3 H 1 3.99 0.01 . 2 . . . . . . . . . 5024 1 143 . 1 1 34 34 SER H H 1 8.92 0.01 . 1 . . . . . . . . . 5024 1 144 . 1 1 35 35 SER HA H 1 4.70 0.01 . 1 . . . . . . . . . 5024 1 145 . 1 1 35 35 SER HB2 H 1 3.99 0.01 . 2 . . . . . . . . . 5024 1 146 . 1 1 35 35 SER HB3 H 1 3.92 0.01 . 2 . . . . . . . . . 5024 1 147 . 1 1 35 35 SER H H 1 7.83 0.01 . 1 . . . . . . . . . 5024 1 148 . 1 1 36 36 ARG HA H 1 4.60 0.01 . 1 . . . . . . . . . 5024 1 149 . 1 1 36 36 ARG HB2 H 1 1.95 0.01 . 2 . . . . . . . . . 5024 1 150 . 1 1 36 36 ARG HB3 H 1 1.86 0.01 . 2 . . . . . . . . . 5024 1 151 . 1 1 36 36 ARG HG2 H 1 1.70 0.01 . 2 . . . . . . . . . 5024 1 152 . 1 1 36 36 ARG H H 1 8.40 0.01 . 1 . . . . . . . . . 5024 1 153 . 1 1 37 37 GLY HA2 H 1 4.36 0.01 . 2 . . . . . . . . . 5024 1 154 . 1 1 37 37 GLY HA3 H 1 3.95 0.01 . 2 . . . . . . . . . 5024 1 155 . 1 1 37 37 GLY H H 1 7.74 0.01 . 1 . . . . . . . . . 5024 1 156 . 1 1 38 38 LYS HA H 1 4.22 0.01 . 1 . . . . . . . . . 5024 1 157 . 1 1 38 38 LYS HB2 H 1 1.61 0.01 . 2 . . . . . . . . . 5024 1 158 . 1 1 38 38 LYS HB3 H 1 1.49 0.01 . 2 . . . . . . . . . 5024 1 159 . 1 1 38 38 LYS HG2 H 1 1.21 0.01 . 2 . . . . . . . . . 5024 1 160 . 1 1 38 38 LYS H H 1 8.19 0.01 . 1 . . . . . . . . . 5024 1 161 . 1 1 39 39 VAL HA H 1 3.66 0.01 . 1 . . . . . . . . . 5024 1 162 . 1 1 39 39 VAL HB H 1 0.49 0.01 . 1 . . . . . . . . . 5024 1 163 . 1 1 39 39 VAL HG11 H 1 0.60 0.01 . 2 . . . . . . . . . 5024 1 164 . 1 1 39 39 VAL HG12 H 1 0.60 0.01 . 2 . . . . . . . . . 5024 1 165 . 1 1 39 39 VAL HG13 H 1 0.60 0.01 . 2 . . . . . . . . . 5024 1 166 . 1 1 39 39 VAL HG21 H 1 0.46 0.01 . 2 . . . . . . . . . 5024 1 167 . 1 1 39 39 VAL HG22 H 1 0.46 0.01 . 2 . . . . . . . . . 5024 1 168 . 1 1 39 39 VAL HG23 H 1 0.46 0.01 . 2 . . . . . . . . . 5024 1 169 . 1 1 39 39 VAL H H 1 8.61 0.01 . 1 . . . . . . . . . 5024 1 170 . 1 1 40 40 VAL HA H 1 4.80 0.01 . 1 . . . . . . . . . 5024 1 171 . 1 1 40 40 VAL HB H 1 1.80 0.01 . 1 . . . . . . . . . 5024 1 172 . 1 1 40 40 VAL HG11 H 1 0.58 0.01 . 2 . . . . . . . . . 5024 1 173 . 1 1 40 40 VAL HG12 H 1 0.58 0.01 . 2 . . . . . . . . . 5024 1 174 . 1 1 40 40 VAL HG13 H 1 0.58 0.01 . 2 . . . . . . . . . 5024 1 175 . 1 1 40 40 VAL H H 1 7.68 0.01 . 1 . . . . . . . . . 5024 1 176 . 1 1 41 41 GLU HA H 1 5.03 0.01 . 1 . . . . . . . . . 5024 1 177 . 1 1 41 41 GLU HB2 H 1 2.33 0.01 . 2 . . . . . . . . . 5024 1 178 . 1 1 41 41 GLU H H 1 9.46 0.01 . 1 . . . . . . . . . 5024 1 179 . 1 1 42 42 LEU HA H 1 5.13 0.01 . 1 . . . . . . . . . 5024 1 180 . 1 1 42 42 LEU HG H 1 1.57 0.01 . 2 . . . . . . . . . 5024 1 181 . 1 1 42 42 LEU H H 1 8.81 0.01 . 1 . . . . . . . . . 5024 1 182 . 1 1 43 43 GLY HA2 H 1 4.33 0.01 . 2 . . . . . . . . . 5024 1 183 . 1 1 43 43 GLY HA3 H 1 4.10 0.01 . 2 . . . . . . . . . 5024 1 184 . 1 1 43 43 GLY H H 1 6.78 0.01 . 1 . . . . . . . . . 5024 1 185 . 1 1 44 44 CYS HA H 1 5.63 0.01 . 1 . . . . . . . . . 5024 1 186 . 1 1 44 44 CYS HB2 H 1 3.29 0.01 . 2 . . . . . . . . . 5024 1 187 . 1 1 44 44 CYS HB3 H 1 3.08 0.01 . 2 . . . . . . . . . 5024 1 188 . 1 1 44 44 CYS H H 1 8.48 0.01 . 1 . . . . . . . . . 5024 1 189 . 1 1 45 45 ALA HA H 1 4.62 0.01 . 1 . . . . . . . . . 5024 1 190 . 1 1 45 45 ALA HB1 H 1 1.44 0.01 . 1 . . . . . . . . . 5024 1 191 . 1 1 45 45 ALA HB2 H 1 1.44 0.01 . 1 . . . . . . . . . 5024 1 192 . 1 1 45 45 ALA HB3 H 1 1.44 0.01 . 1 . . . . . . . . . 5024 1 193 . 1 1 45 45 ALA H H 1 9.42 0.01 . 1 . . . . . . . . . 5024 1 194 . 1 1 46 46 ALA HA H 1 4.89 0.01 . 1 . . . . . . . . . 5024 1 195 . 1 1 46 46 ALA HB1 H 1 1.57 0.01 . 1 . . . . . . . . . 5024 1 196 . 1 1 46 46 ALA HB2 H 1 1.57 0.01 . 1 . . . . . . . . . 5024 1 197 . 1 1 46 46 ALA HB3 H 1 1.57 0.01 . 1 . . . . . . . . . 5024 1 198 . 1 1 46 46 ALA H H 1 8.81 0.01 . 1 . . . . . . . . . 5024 1 199 . 1 1 47 47 THR HA H 1 4.37 0.01 . 1 . . . . . . . . . 5024 1 200 . 1 1 47 47 THR HB H 1 4.00 0.01 . 1 . . . . . . . . . 5024 1 201 . 1 1 47 47 THR HG21 H 1 1.17 0.01 . 1 . . . . . . . . . 5024 1 202 . 1 1 47 47 THR HG22 H 1 1.17 0.01 . 1 . . . . . . . . . 5024 1 203 . 1 1 47 47 THR HG23 H 1 1.17 0.01 . 1 . . . . . . . . . 5024 1 204 . 1 1 47 47 THR H H 1 7.45 0.01 . 1 . . . . . . . . . 5024 1 205 . 1 1 48 48 CYS HA H 1 4.60 0.01 . 1 . . . . . . . . . 5024 1 206 . 1 1 48 48 CYS HB2 H 1 2.95 0.01 . 2 . . . . . . . . . 5024 1 207 . 1 1 48 48 CYS H H 1 9.04 0.01 . 1 . . . . . . . . . 5024 1 208 . 1 1 49 49 PRO HA H 1 4.18 0.01 . 1 . . . . . . . . . 5024 1 209 . 1 1 49 49 PRO HB2 H 1 2.14 0.01 . 2 . . . . . . . . . 5024 1 210 . 1 1 50 50 SER HA H 1 4.25 0.01 . 1 . . . . . . . . . 5024 1 211 . 1 1 50 50 SER HB2 H 1 3.84 0.01 . 2 . . . . . . . . . 5024 1 212 . 1 1 50 50 SER HB3 H 1 3.79 0.01 . 2 . . . . . . . . . 5024 1 213 . 1 1 50 50 SER H H 1 8.06 0.01 . 1 . . . . . . . . . 5024 1 214 . 1 1 51 51 LYS HA H 1 4.44 0.01 . 1 . . . . . . . . . 5024 1 215 . 1 1 51 51 LYS HB2 H 1 1.93 0.01 . 2 . . . . . . . . . 5024 1 216 . 1 1 51 51 LYS HG2 H 1 1.33 0.01 . 2 . . . . . . . . . 5024 1 217 . 1 1 51 51 LYS H H 1 8.32 0.01 . 1 . . . . . . . . . 5024 1 218 . 1 1 52 52 LYS HA H 1 4.57 0.01 . 1 . . . . . . . . . 5024 1 219 . 1 1 52 52 LYS HB2 H 1 0.94 0.01 . 2 . . . . . . . . . 5024 1 220 . 1 1 52 52 LYS HG2 H 1 1.41 0.01 . 2 . . . . . . . . . 5024 1 221 . 1 1 52 52 LYS HG3 H 1 1.35 0.01 . 2 . . . . . . . . . 5024 1 222 . 1 1 52 52 LYS H H 1 8.55 0.01 . 1 . . . . . . . . . 5024 1 223 . 1 1 53 53 PRO HA H 1 4.23 0.01 . 1 . . . . . . . . . 5024 1 224 . 1 1 54 54 TYR HA H 1 4.67 0.01 . 1 . . . . . . . . . 5024 1 225 . 1 1 54 54 TYR HB2 H 1 3.52 0.01 . 2 . . . . . . . . . 5024 1 226 . 1 1 54 54 TYR HB3 H 1 3.21 0.01 . 2 . . . . . . . . . 5024 1 227 . 1 1 54 54 TYR HE1 H 1 6.79 0.01 . 3 . . . . . . . . . 5024 1 228 . 1 1 54 54 TYR H H 1 7.16 0.01 . 1 . . . . . . . . . 5024 1 229 . 1 1 55 55 GLU HA H 1 5.12 0.01 . 1 . . . . . . . . . 5024 1 230 . 1 1 55 55 GLU HB2 H 1 2.13 0.01 . 2 . . . . . . . . . 5024 1 231 . 1 1 55 55 GLU HG2 H 1 2.01 0.01 . 2 . . . . . . . . . 5024 1 232 . 1 1 55 55 GLU HG3 H 1 1.89 0.01 . 2 . . . . . . . . . 5024 1 233 . 1 1 55 55 GLU H H 1 7.69 0.01 . 1 . . . . . . . . . 5024 1 234 . 1 1 56 56 GLU HA H 1 4.81 0.01 . 1 . . . . . . . . . 5024 1 235 . 1 1 56 56 GLU HB2 H 1 2.36 0.01 . 2 . . . . . . . . . 5024 1 236 . 1 1 56 56 GLU HG2 H 1 2.28 0.01 . 2 . . . . . . . . . 5024 1 237 . 1 1 56 56 GLU HG3 H 1 2.13 0.01 . 2 . . . . . . . . . 5024 1 238 . 1 1 56 56 GLU H H 1 8.87 0.01 . 1 . . . . . . . . . 5024 1 239 . 1 1 57 57 VAL HA H 1 5.38 0.01 . 1 . . . . . . . . . 5024 1 240 . 1 1 57 57 VAL HB H 1 1.92 0.01 . 1 . . . . . . . . . 5024 1 241 . 1 1 57 57 VAL HG11 H 1 1.00 0.01 . 2 . . . . . . . . . 5024 1 242 . 1 1 57 57 VAL HG12 H 1 1.00 0.01 . 2 . . . . . . . . . 5024 1 243 . 1 1 57 57 VAL HG13 H 1 1.00 0.01 . 2 . . . . . . . . . 5024 1 244 . 1 1 57 57 VAL HG21 H 1 0.95 0.01 . 2 . . . . . . . . . 5024 1 245 . 1 1 57 57 VAL HG22 H 1 0.95 0.01 . 2 . . . . . . . . . 5024 1 246 . 1 1 57 57 VAL HG23 H 1 0.95 0.01 . 2 . . . . . . . . . 5024 1 247 . 1 1 57 57 VAL H H 1 8.62 0.01 . 1 . . . . . . . . . 5024 1 248 . 1 1 58 58 THR HA H 1 4.80 0.01 . 1 . . . . . . . . . 5024 1 249 . 1 1 58 58 THR HB H 1 4.04 0.01 . 1 . . . . . . . . . 5024 1 250 . 1 1 58 58 THR H H 1 9.11 0.01 . 1 . . . . . . . . . 5024 1 251 . 1 1 59 59 CYS HA H 1 5.66 0.01 . 1 . . . . . . . . . 5024 1 252 . 1 1 59 59 CYS HB2 H 1 3.77 0.01 . 2 . . . . . . . . . 5024 1 253 . 1 1 59 59 CYS HB3 H 1 3.07 0.01 . 2 . . . . . . . . . 5024 1 254 . 1 1 59 59 CYS H H 1 9.19 0.01 . 1 . . . . . . . . . 5024 1 255 . 1 1 60 60 CYS HA H 1 5.16 0.01 . 1 . . . . . . . . . 5024 1 256 . 1 1 60 60 CYS HB2 H 1 3.64 0.01 . 1 . . . . . . . . . 5024 1 257 . 1 1 60 60 CYS HB3 H 1 3.64 0.01 . 1 . . . . . . . . . 5024 1 258 . 1 1 60 60 CYS H H 1 9.26 0.01 . 1 . . . . . . . . . 5024 1 259 . 1 1 61 61 SER HA H 1 4.99 0.01 . 1 . . . . . . . . . 5024 1 260 . 1 1 61 61 SER HB2 H 1 4.25 0.01 . 2 . . . . . . . . . 5024 1 261 . 1 1 61 61 SER HB3 H 1 3.86 0.01 . 2 . . . . . . . . . 5024 1 262 . 1 1 61 61 SER H H 1 8.92 0.01 . 1 . . . . . . . . . 5024 1 263 . 1 1 62 62 THR HA H 1 4.80 0.01 . 1 . . . . . . . . . 5024 1 264 . 1 1 62 62 THR HB H 1 4.33 0.01 . 1 . . . . . . . . . 5024 1 265 . 1 1 62 62 THR H H 1 7.55 0.01 . 1 . . . . . . . . . 5024 1 266 . 1 1 63 63 ASP HA H 1 4.81 0.01 . 1 . . . . . . . . . 5024 1 267 . 1 1 63 63 ASP HB2 H 1 2.32 0.01 . 2 . . . . . . . . . 5024 1 268 . 1 1 63 63 ASP H H 1 8.28 0.01 . 1 . . . . . . . . . 5024 1 269 . 1 1 64 64 LYS HA H 1 3.21 0.01 . 1 . . . . . . . . . 5024 1 270 . 1 1 64 64 LYS HB2 H 1 1.04 0.01 . 2 . . . . . . . . . 5024 1 271 . 1 1 64 64 LYS HG2 H 1 2.07 0.01 . 2 . . . . . . . . . 5024 1 272 . 1 1 64 64 LYS H H 1 10.02 0.01 . 1 . . . . . . . . . 5024 1 273 . 1 1 65 65 CYS HA H 1 4.59 0.01 . 1 . . . . . . . . . 5024 1 274 . 1 1 65 65 CYS HB2 H 1 3.80 0.01 . 2 . . . . . . . . . 5024 1 275 . 1 1 65 65 CYS HB3 H 1 3.57 0.01 . 2 . . . . . . . . . 5024 1 276 . 1 1 65 65 CYS H H 1 7.68 0.01 . 1 . . . . . . . . . 5024 1 277 . 1 1 66 66 ASN HA H 1 5.01 0.01 . 1 . . . . . . . . . 5024 1 278 . 1 1 66 66 ASN HB2 H 1 2.56 0.01 . 2 . . . . . . . . . 5024 1 279 . 1 1 66 66 ASN H H 1 9.00 0.01 . 1 . . . . . . . . . 5024 1 280 . 1 1 67 67 PRO HA H 1 3.74 0.01 . 1 . . . . . . . . . 5024 1 281 . 1 1 68 68 HIS HA H 1 4.21 0.01 . 1 . . . . . . . . . 5024 1 282 . 1 1 68 68 HIS HB2 H 1 2.97 0.01 . 2 . . . . . . . . . 5024 1 283 . 1 1 68 68 HIS HB3 H 1 2.85 0.01 . 2 . . . . . . . . . 5024 1 284 . 1 1 68 68 HIS HD2 H 1 6.91 0.01 . 2 . . . . . . . . . 5024 1 285 . 1 1 68 68 HIS H H 1 8.46 0.01 . 1 . . . . . . . . . 5024 1 286 . 1 1 69 69 PRO HA H 1 4.73 0.01 . 1 . . . . . . . . . 5024 1 287 . 1 1 70 70 LYS HA H 1 4.41 0.01 . 1 . . . . . . . . . 5024 1 288 . 1 1 70 70 LYS H H 1 9.64 0.01 . 1 . . . . . . . . . 5024 1 289 . 1 1 71 71 GLN HA H 1 4.33 0.01 . 1 . . . . . . . . . 5024 1 290 . 1 1 71 71 GLN HB2 H 1 2.10 0.01 . 2 . . . . . . . . . 5024 1 291 . 1 1 71 71 GLN HG2 H 1 1.99 0.01 . 2 . . . . . . . . . 5024 1 292 . 1 1 71 71 GLN H H 1 8.28 0.01 . 1 . . . . . . . . . 5024 1 293 . 1 1 72 72 ARG HA H 1 4.60 0.01 . 1 . . . . . . . . . 5024 1 294 . 1 1 72 72 ARG HB2 H 1 1.92 0.01 . 2 . . . . . . . . . 5024 1 295 . 1 1 72 72 ARG HG2 H 1 1.71 0.01 . 2 . . . . . . . . . 5024 1 296 . 1 1 72 72 ARG H H 1 8.29 0.01 . 1 . . . . . . . . . 5024 1 297 . 1 1 74 74 GLY HA2 H 1 3.82 0.01 . 2 . . . . . . . . . 5024 1 298 . 1 1 74 74 GLY H H 1 7.96 0.01 . 1 . . . . . . . . . 5024 1 stop_ save_