data_5025 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5025 _Entry.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 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-05-21 _Entry.Accession_date 2001-05-21 _Entry.Last_release_date 2001-07-16 _Entry.Original_release_date 2001-07-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 Haoyu Zeng . . . 5025 2 Leonard Moise . . . 5025 3 Marianne Grant . A. . 5025 4 Edward Hawrot . . . 5025 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5025 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 355 5025 '15N chemical shifts' 15 5025 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 . . 2001-07-16 2001-05-21 original author . 5025 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5025 _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.Entry_ID _Citation_author.Citation_ID 1 Haoyu Zeng . . . 5025 1 2 Leonard Moise . . . 5025 1 3 Marianne Grant . A. . 5025 1 4 Edward Hawrot . . . 5025 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID alpha-bungarotoxin 5025 1 'nicotinic acetylcholine receptor' 5025 1 'alpha 1 subunit' 5025 1 NMR 5025 1 'protein-protein interaction' 5025 1 'cation-pi interaction' 5025 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Bgtx_18mer _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Bgtx_18mer _Assembly.Entry_ID 5025 _Assembly.ID 1 _Assembly.Name 'ALPHA-BUNGAROTOXIN/ACETYLCHOLINE RECEPTOR PROTEIN (ALPHA CHAIN) COMPLEX' _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 5025 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 . . . . . 5025 1 2 18mer 2 $18mer . . . native . . . . . 5025 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . 5025 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 44 44 SG . . . . . . . . . . 5025 1 3 disulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 5025 1 4 disulfide single . 1 . 1 CYS 48 48 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . 5025 1 5 disulfide single . 1 . 1 CYS 60 60 SG . 1 . 1 CYS 65 65 SG . . . . . . . . . . 5025 1 6 disulfide single . 2 . 2 CYS 12 12 SG . 2 . 2 CYS 13 13 SG . . . . . . . . . . 5025 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'ALPHA-BUNGAROTOXIN/ACETYLCHOLINE RECEPTOR PROTEIN (ALPHA CHAIN) COMPLEX' system 5025 1 Bgtx/18mer abbreviation 5025 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Bgtx _Entity.Sf_category entity _Entity.Sf_framecode Bgtx _Entity.Entry_ID 5025 _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 1 _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 . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID alpha-neurotoxin common 5025 1 alpha-Ntx abbreviation 5025 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 . 5025 1 2 . VAL . 5025 1 3 . CYS . 5025 1 4 . HIS . 5025 1 5 . THR . 5025 1 6 . THR . 5025 1 7 . ALA . 5025 1 8 . THR . 5025 1 9 . SER . 5025 1 10 . PRO . 5025 1 11 . ILE . 5025 1 12 . SER . 5025 1 13 . ALA . 5025 1 14 . VAL . 5025 1 15 . THR . 5025 1 16 . CYS . 5025 1 17 . PRO . 5025 1 18 . PRO . 5025 1 19 . GLY . 5025 1 20 . GLU . 5025 1 21 . ASN . 5025 1 22 . LEU . 5025 1 23 . CYS . 5025 1 24 . TYR . 5025 1 25 . ARG . 5025 1 26 . LYS . 5025 1 27 . MET . 5025 1 28 . TRP . 5025 1 29 . CYS . 5025 1 30 . ASP . 5025 1 31 . ALA . 5025 1 32 . PHE . 5025 1 33 . CYS . 5025 1 34 . SER . 5025 1 35 . SER . 5025 1 36 . ARG . 5025 1 37 . GLY . 5025 1 38 . LYS . 5025 1 39 . VAL . 5025 1 40 . VAL . 5025 1 41 . GLU . 5025 1 42 . LEU . 5025 1 43 . GLY . 5025 1 44 . CYS . 5025 1 45 . ALA . 5025 1 46 . ALA . 5025 1 47 . THR . 5025 1 48 . CYS . 5025 1 49 . PRO . 5025 1 50 . SER . 5025 1 51 . LYS . 5025 1 52 . LYS . 5025 1 53 . PRO . 5025 1 54 . TYR . 5025 1 55 . GLU . 5025 1 56 . GLU . 5025 1 57 . VAL . 5025 1 58 . THR . 5025 1 59 . CYS . 5025 1 60 . CYS . 5025 1 61 . SER . 5025 1 62 . THR . 5025 1 63 . ASP . 5025 1 64 . LYS . 5025 1 65 . CYS . 5025 1 66 . ASN . 5025 1 67 . PRO . 5025 1 68 . HIS . 5025 1 69 . PRO . 5025 1 70 . LYS . 5025 1 71 . GLN . 5025 1 72 . ARG . 5025 1 73 . PRO . 5025 1 74 . GLY . 5025 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 5025 1 . VAL 2 2 5025 1 . CYS 3 3 5025 1 . HIS 4 4 5025 1 . THR 5 5 5025 1 . THR 6 6 5025 1 . ALA 7 7 5025 1 . THR 8 8 5025 1 . SER 9 9 5025 1 . PRO 10 10 5025 1 . ILE 11 11 5025 1 . SER 12 12 5025 1 . ALA 13 13 5025 1 . VAL 14 14 5025 1 . THR 15 15 5025 1 . CYS 16 16 5025 1 . PRO 17 17 5025 1 . PRO 18 18 5025 1 . GLY 19 19 5025 1 . GLU 20 20 5025 1 . ASN 21 21 5025 1 . LEU 22 22 5025 1 . CYS 23 23 5025 1 . TYR 24 24 5025 1 . ARG 25 25 5025 1 . LYS 26 26 5025 1 . MET 27 27 5025 1 . TRP 28 28 5025 1 . CYS 29 29 5025 1 . ASP 30 30 5025 1 . ALA 31 31 5025 1 . PHE 32 32 5025 1 . CYS 33 33 5025 1 . SER 34 34 5025 1 . SER 35 35 5025 1 . ARG 36 36 5025 1 . GLY 37 37 5025 1 . LYS 38 38 5025 1 . VAL 39 39 5025 1 . VAL 40 40 5025 1 . GLU 41 41 5025 1 . LEU 42 42 5025 1 . GLY 43 43 5025 1 . CYS 44 44 5025 1 . ALA 45 45 5025 1 . ALA 46 46 5025 1 . THR 47 47 5025 1 . CYS 48 48 5025 1 . PRO 49 49 5025 1 . SER 50 50 5025 1 . LYS 51 51 5025 1 . LYS 52 52 5025 1 . PRO 53 53 5025 1 . TYR 54 54 5025 1 . GLU 55 55 5025 1 . GLU 56 56 5025 1 . VAL 57 57 5025 1 . THR 58 58 5025 1 . CYS 59 59 5025 1 . CYS 60 60 5025 1 . SER 61 61 5025 1 . THR 62 62 5025 1 . ASP 63 63 5025 1 . LYS 64 64 5025 1 . CYS 65 65 5025 1 . ASN 66 66 5025 1 . PRO 67 67 5025 1 . HIS 68 68 5025 1 . PRO 69 69 5025 1 . LYS 70 70 5025 1 . GLN 71 71 5025 1 . ARG 72 72 5025 1 . PRO 73 73 5025 1 . GLY 74 74 5025 1 stop_ save_ save_18mer _Entity.Sf_category entity _Entity.Sf_framecode 18mer _Entity.Entry_ID 5025 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 18mer _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 YRGWKHWVYYTCCPDTPYX _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2338 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The first 18 amino acids in the '18mer' sequence are from the Torpedo nAChR alpha 1 subunit (positions 181-198). The C-terminal amino acid is a homoserine lactone produced from Met by CNBr cleavage. The theoretical mass of the 18 amino acid sequence is 2338. The peptide used in this study was isolated by RP-HPLC and contains 19 residues in total. ; _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 . . SWISS-PROT P02711 . 'Acetylcholine receptor subunit alpha precursor' . . . . . 94.74 461 100.00 100.00 1.95e-05 . . . . 5025 2 . . SWISS-PROT P02710 . 'Acetylcholine receptor subunit alpha precursor' . . . . . 94.74 461 100.00 100.00 1.98e-05 . . . . 5025 2 . . PRF 0811252A . 'acetylcholine receptor alpha' . . . . . 84.21 466 100.00 100.00 1.13e-03 . . . . 5025 2 . . PIR A39718 . 'nicotinic acetylcholine receptor alpha chain - marbled electric ray (fragments)' . . . . . 84.21 51 100.00 100.00 8.69e-02 . . . . 5025 2 . . GenBank ABS70800 . 'cholinergic receptor nicotinic alpha polypeptide 1 [Astatotilapia burtoni]' . . . . . 94.74 459 100.00 100.00 1.05e-05 . . . . 5025 2 . . GenBank AAR29368 . 'acetylcholine receptor alpha subunit [Narcine tasmaniensis]' . . . . . 94.74 461 100.00 100.00 2.36e-05 . . . . 5025 2 . . GenBank AAR29364 . 'acetylcholine receptor alpha subunit [Hypnos monopterygium]' . . . . . 94.74 461 100.00 100.00 1.75e-05 . . . . 5025 2 . . GenBank AAA96705 . 'acetylcholine receptor alpha subunit' . . . . . 94.74 461 100.00 100.00 1.98e-05 . . . . 5025 2 . . GenBank AAA96704 . 'acetylcholine receptor alpha-subunit' . . . . . 94.74 461 100.00 100.00 2.19e-05 . . . . 5025 2 . . PDB 2BG9 . 'Refined Structure Of The Nicotinic Acetylcholine Receptor At 4a Resolution' . . . . . 94.74 370 100.00 100.00 3.19e-05 . . . . 5025 2 . . PDB 1LXH . 'Solution Structure Of Alpha-Cobratoxin Complexed With A Cognate Peptide (Minimized Average Structure)' . . . . . 94.74 19 100.00 100.00 1.86e-02 . . . . 5025 2 . . PDB 1LXG . 'Solution Structure Of Alpha-Cobratoxin Complexed With A Cognate Peptide (Structure Ensemble)' . . . . . 94.74 19 100.00 100.00 1.86e-02 . . . . 5025 2 . . PDB 1LJZ . 'Nmr Structure Of An Achr-Peptide (Torpedo Californica, Alpha-Subunit Residues 182-202) In Complex With Alpha- Bungarotoxin' . . . . . 89.47 25 100.00 100.00 2.49e-02 . . . . 5025 2 . . PDB 1L4W . 'Nmr Structure Of An Achr-Peptide (Torpedo Californica, Alpha-Subunit Residues 182-202) In Complex With Alpha- Bungarotoxin' . . . . . 89.47 25 100.00 100.00 2.49e-02 . . . . 5025 2 . . PDB 1IDH . 'The Nmr Solution Structure Of The Complex Formed Between Alpha-Bungarotoxin And An 18mer Cognate Peptide' . . . . . 94.74 19 100.00 100.00 1.86e-02 . . . . 5025 2 . . PDB 1IDG . 'The Nmr Solution Structure Of The Complex Formed Between Alpha-Bungarotoxin And An 18mer Cognate Peptide' . . . . . 94.74 19 100.00 100.00 1.86e-02 . . . . 5025 2 . . BMRB 4838 . 'acetylcholine receptor peptide' . . . . . 89.47 25 100.00 100.00 2.49e-02 . . . . 5025 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 18mer common 5025 2 18mer abbreviation 5025 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 181 TYR . 5025 2 2 182 ARG . 5025 2 3 183 GLY . 5025 2 4 184 TRP . 5025 2 5 185 LYS . 5025 2 6 186 HIS . 5025 2 7 187 TRP . 5025 2 8 188 VAL . 5025 2 9 189 TYR . 5025 2 10 190 TYR . 5025 2 11 191 THR . 5025 2 12 192 CYS . 5025 2 13 193 CYS . 5025 2 14 194 PRO . 5025 2 15 195 ASP . 5025 2 16 196 THR . 5025 2 17 197 PRO . 5025 2 18 198 TYR . 5025 2 19 . HSL . 5025 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . TYR 1 1 5025 2 . ARG 2 2 5025 2 . GLY 3 3 5025 2 . TRP 4 4 5025 2 . LYS 5 5 5025 2 . HIS 6 6 5025 2 . TRP 7 7 5025 2 . VAL 8 8 5025 2 . TYR 9 9 5025 2 . TYR 10 10 5025 2 . THR 11 11 5025 2 . CYS 12 12 5025 2 . CYS 13 13 5025 2 . PRO 14 14 5025 2 . ASP 15 15 5025 2 . THR 16 16 5025 2 . PRO 17 17 5025 2 . TYR 18 18 5025 2 . HSL 19 19 5025 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5025 _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 $Bgtx . 8616 organism . 'Bungarus multicinctus' 'Many-banded krait' . . Eukaryota Metazoa Bungarus multicinctus . . . . . . . . . . . . . . . . . . . . . 5025 1 2 2 $18mer . 7787 organism . 'Torpedo californica' 'Pacific electric ray' . . Eukaryota Metazoa Torpedo californica . . . . . . . . . . . . . . . . . . . . . 5025 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 5025 _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 $Bgtx . vendor . . . . . . . . . . . . . . . . . . . . . . . . Sigma . . . . 5025 1 2 2 $18mer . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . plasmid . . 'pET 31b+' . . . . . . 5025 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HSL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HSL _Chem_comp.Entry_ID 5025 _Chem_comp.ID HSL _Chem_comp.Provenance . _Chem_comp.Name 'HOMOSERINE LACTONE' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code HSL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-11-02 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code HSL _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 SER _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 'C4 H7 N O2' _Chem_comp.Formula_weight 101.104 _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 2BR6 _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 Wed Jun 8 16:53:18 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 O=C1OCCC1N SMILES ACDLabs 10.04 5025 HSL N[C@H]1CCOC1=O SMILES_CANONICAL CACTVS 3.341 5025 HSL N[CH]1CCOC1=O SMILES CACTVS 3.341 5025 HSL C1COC(=O)[C@H]1N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5025 HSL C1COC(=O)C1N SMILES 'OpenEye OEToolkits' 1.5.0 5025 HSL InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1 InChI InChI 1.03 5025 HSL QJPWUUJVYOJNMH-VKHMYHEASA-N InChIKey InChI 1.03 5025 HSL 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 (3S)-3-aminodihydrofuran-2(3H)-one 'SYSTEMATIC NAME' ACDLabs 10.04 5025 HSL (3S)-3-aminooxolan-2-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5025 HSL 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 . . . . 9.025 . 20.909 . 13.586 . 1.246 1.580 -0.382 1 . 5025 HSL CA . CA . . C . . S 0 . . . . no no . . . . 8.697 . 22.129 . 13.455 . 0.344 0.769 0.447 2 . 5025 HSL C . C . . C . . N 0 . . . . no no . . . . 9.212 . 23.085 . 12.500 . 0.455 -0.693 0.069 3 . 5025 HSL O . O . . O . . N 0 . . . . no no . . . . 9.414 . 22.926 . 11.295 . 1.451 -1.367 0.187 4 . 5025 HSL CB . CB . . C . . N 0 . . . . no no . . . . 8.043 . 22.874 . 14.659 . -1.128 1.140 0.162 5 . 5025 HSL CG . CG . . C . . N 0 . . . . no no . . . . 8.719 . 24.234 . 14.576 . -1.793 -0.249 0.028 6 . 5025 HSL OD . OD . . O . . N 0 . . . . no no . . . . 9.411 . 24.344 . 13.239 . -0.717 -1.127 -0.415 7 . 5025 HSL H . H . . H . . N 0 . . . . no no . . . . 9.111 . 20.488 . 12.683 . 2.186 1.295 -0.153 8 . 5025 HSL H2 . H2 . . H . . N 0 . . . . no yes . . . . 9.900 . 20.849 . 14.067 . 1.085 1.307 -1.339 9 . 5025 HSL HA . HA . . H . . N 0 . . . . no no . . . . 8.067 . 21.553 . 12.761 . 0.573 0.908 1.503 10 . 5025 HSL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 6.950 . 22.946 . 14.560 . -1.556 1.697 0.995 11 . 5025 HSL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 8.180 . 22.366 . 15.625 . -1.214 1.702 -0.768 12 . 5025 HSL HG2 . HG2 . . H . . N 0 . . . . no no . . . . 7.967 . 25.031 . 14.673 . -2.182 -0.580 0.992 13 . 5025 HSL HG3 . HG3 . . H . . N 0 . . . . no no . . . . 9.452 . 24.340 . 15.389 . -2.591 -0.219 -0.715 14 . 5025 HSL 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 . 5025 HSL 2 . SING N H no N 2 . 5025 HSL 3 . SING N H2 no N 3 . 5025 HSL 4 . SING CA C no N 4 . 5025 HSL 5 . SING CA CB no N 5 . 5025 HSL 6 . SING CA HA no N 6 . 5025 HSL 7 . DOUB C O no N 7 . 5025 HSL 8 . SING C OD no N 8 . 5025 HSL 9 . SING CB CG no N 9 . 5025 HSL 10 . SING CB HB2 no N 10 . 5025 HSL 11 . SING CB HB3 no N 11 . 5025 HSL 12 . SING CG OD no N 12 . 5025 HSL 13 . SING CG HG2 no N 13 . 5025 HSL 14 . SING CG HG3 no N 14 . 5025 HSL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5025 _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 . . 2.1 . . mM . . . . 5025 1 2 18mer '[U-99% 15N]' . . 2 $18mer . . 2.1 . . mM . . . . 5025 1 3 'potassium acetate buffer' [U-2H] . . . . . . 50 . . mM . . . . 5025 1 4 H2O . . . . . . . 95 . . % . . . . 5025 1 5 D2O . . . . . . . 5 . . % . . . . 5025 1 6 'sodium azide' . . . . . . . 0.05 . . % . . . . 5025 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 5025 _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 4.0 0.2 n/a 5025 1 temperature 308 1 K 5025 1 'ionic strength' 29 1 mM 5025 1 pressure 1 . atm 5025 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5025 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.1 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5025 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5025 _Software.ID 2 _Software.Name NMRPipe _Software.Version 1.8 _Software.Details 'Delaglio, F. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5025 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 5025 _Software.ID 3 _Software.Name Sparky _Software.Version 3.95 _Software.Details 'Goddard, T.D. and Kneller, D.G.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5025 3 stop_ save_ save_CNSsolve _Software.Sf_category software _Software.Sf_framecode CNSsolve _Software.Entry_ID 5025 _Software.ID 4 _Software.Name CNSsolve _Software.Version 1.0 _Software.Details 'Brunger, A.T. et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5025 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 5025 _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 5025 _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 . . . 5025 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 5025 _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 '3D 15N-separated TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5025 1 2 '3D HNHA' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5025 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5025 1 4 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5025 1 5 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5025 1 6 '2D 1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5025 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5025 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5025 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5025 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5025 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5025 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5025 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5025 _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 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 internal cylindrical perpendicular 1 $entry_citation . . 1 $entry_citation 5025 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5025 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 5025 _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 '3D 15N-separated TOCSY' 1 $sample_1 . 5025 1 2 '3D HNHA' 1 $sample_1 . 5025 1 3 '3D 15N-separated NOESY' 1 $sample_1 . 5025 1 4 '2D TOCSY' 1 $sample_1 . 5025 1 5 '2D NOESY' 1 $sample_1 . 5025 1 6 '2D 1H-15N HSQC' 1 $sample_1 . 5025 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 ILE HA H 1 4.25 0.01 . 1 . . . . . . . . 5025 1 2 . 1 1 1 1 ILE HG21 H 1 1.24 0.01 . 1 . . . . . . . . 5025 1 3 . 1 1 1 1 ILE HG22 H 1 1.24 0.01 . 1 . . . . . . . . 5025 1 4 . 1 1 1 1 ILE HG23 H 1 1.24 0.01 . 1 . . . . . . . . 5025 1 5 . 1 1 2 2 VAL HA H 1 5.03 0.01 . 1 . . . . . . . . 5025 1 6 . 1 1 2 2 VAL HB H 1 1.64 0.01 . 1 . . . . . . . . 5025 1 7 . 1 1 2 2 VAL HG11 H 1 0.93 0.01 . 2 . . . . . . . . 5025 1 8 . 1 1 2 2 VAL HG12 H 1 0.93 0.01 . 2 . . . . . . . . 5025 1 9 . 1 1 2 2 VAL HG13 H 1 0.93 0.01 . 2 . . . . . . . . 5025 1 10 . 1 1 2 2 VAL HG21 H 1 0.65 0.01 . 2 . . . . . . . . 5025 1 11 . 1 1 2 2 VAL HG22 H 1 0.65 0.01 . 2 . . . . . . . . 5025 1 12 . 1 1 2 2 VAL HG23 H 1 0.65 0.01 . 2 . . . . . . . . 5025 1 13 . 1 1 2 2 VAL H H 1 8.19 0.01 . 1 . . . . . . . . 5025 1 14 . 1 1 3 3 CYS HA H 1 5.15 0.01 . 1 . . . . . . . . 5025 1 15 . 1 1 3 3 CYS HB2 H 1 3.08 0.01 . 2 . . . . . . . . 5025 1 16 . 1 1 3 3 CYS HB3 H 1 2.50 0.01 . 2 . . . . . . . . 5025 1 17 . 1 1 3 3 CYS H H 1 8.83 0.01 . 1 . . . . . . . . 5025 1 18 . 1 1 4 4 HIS HA H 1 5.24 0.01 . 1 . . . . . . . . 5025 1 19 . 1 1 4 4 HIS HB2 H 1 3.05 0.01 . 2 . . . . . . . . 5025 1 20 . 1 1 4 4 HIS HB3 H 1 2.61 0.01 . 2 . . . . . . . . 5025 1 21 . 1 1 4 4 HIS HD2 H 1 6.46 0.01 . 2 . . . . . . . . 5025 1 22 . 1 1 4 4 HIS H H 1 9.41 0.01 . 1 . . . . . . . . 5025 1 23 . 1 1 5 5 THR HA H 1 5.28 0.01 . 1 . . . . . . . . 5025 1 24 . 1 1 5 5 THR HB H 1 4.08 0.01 . 1 . . . . . . . . 5025 1 25 . 1 1 5 5 THR HG21 H 1 1.41 0.01 . 1 . . . . . . . . 5025 1 26 . 1 1 5 5 THR HG22 H 1 1.41 0.01 . 1 . . . . . . . . 5025 1 27 . 1 1 5 5 THR HG23 H 1 1.41 0.01 . 1 . . . . . . . . 5025 1 28 . 1 1 5 5 THR H H 1 8.99 0.01 . 1 . . . . . . . . 5025 1 29 . 1 1 6 6 THR HA H 1 4.61 0.01 . 1 . . . . . . . . 5025 1 30 . 1 1 6 6 THR HB H 1 5.28 0.01 . 1 . . . . . . . . 5025 1 31 . 1 1 6 6 THR H H 1 8.21 0.01 . 1 . . . . . . . . 5025 1 32 . 1 1 7 7 ALA HA H 1 4.75 0.01 . 1 . . . . . . . . 5025 1 33 . 1 1 7 7 ALA HB1 H 1 1.65 0.01 . 1 . . . . . . . . 5025 1 34 . 1 1 7 7 ALA HB2 H 1 1.65 0.01 . 1 . . . . . . . . 5025 1 35 . 1 1 7 7 ALA HB3 H 1 1.65 0.01 . 1 . . . . . . . . 5025 1 36 . 1 1 7 7 ALA H H 1 9.28 0.01 . 1 . . . . . . . . 5025 1 37 . 1 1 8 8 THR HA H 1 4.58 0.01 . 1 . . . . . . . . 5025 1 38 . 1 1 8 8 THR HB H 1 4.34 0.01 . 1 . . . . . . . . 5025 1 39 . 1 1 8 8 THR H H 1 7.15 0.01 . 1 . . . . . . . . 5025 1 40 . 1 1 9 9 SER HA H 1 4.43 0.01 . 1 . . . . . . . . 5025 1 41 . 1 1 9 9 SER HB2 H 1 2.89 0.01 . 2 . . . . . . . . 5025 1 42 . 1 1 9 9 SER H H 1 8.15 0.01 . 1 . . . . . . . . 5025 1 43 . 1 1 10 10 PRO HA H 1 4.95 0.01 . 1 . . . . . . . . 5025 1 44 . 1 1 10 10 PRO HB2 H 1 2.23 0.01 . 2 . . . . . . . . 5025 1 45 . 1 1 10 10 PRO HD2 H 1 3.40 0.01 . 2 . . . . . . . . 5025 1 46 . 1 1 10 10 PRO HG2 H 1 1.89 0.01 . 2 . . . . . . . . 5025 1 47 . 1 1 10 10 PRO HG3 H 1 1.64 0.01 . 2 . . . . . . . . 5025 1 48 . 1 1 11 11 ILE HA H 1 3.89 0.01 . 1 . . . . . . . . 5025 1 49 . 1 1 11 11 ILE HB H 1 0.93 0.01 . 1 . . . . . . . . 5025 1 50 . 1 1 11 11 ILE HG21 H 1 0.41 0.01 . 1 . . . . . . . . 5025 1 51 . 1 1 11 11 ILE HG22 H 1 0.41 0.01 . 1 . . . . . . . . 5025 1 52 . 1 1 11 11 ILE HG23 H 1 0.41 0.01 . 1 . . . . . . . . 5025 1 53 . 1 1 11 11 ILE H H 1 8.72 0.01 . 1 . . . . . . . . 5025 1 54 . 1 1 12 12 SER HA H 1 5.03 0.01 . 1 . . . . . . . . 5025 1 55 . 1 1 12 12 SER HB2 H 1 3.84 0.01 . 2 . . . . . . . . 5025 1 56 . 1 1 12 12 SER HB3 H 1 3.92 0.01 . 2 . . . . . . . . 5025 1 57 . 1 1 12 12 SER H H 1 7.66 0.01 . 1 . . . . . . . . 5025 1 58 . 1 1 13 13 ALA HA H 1 5.14 0.01 . 1 . . . . . . . . 5025 1 59 . 1 1 13 13 ALA HB1 H 1 0.95 0.01 . 1 . . . . . . . . 5025 1 60 . 1 1 13 13 ALA HB2 H 1 0.95 0.01 . 1 . . . . . . . . 5025 1 61 . 1 1 13 13 ALA HB3 H 1 0.95 0.01 . 1 . . . . . . . . 5025 1 62 . 1 1 13 13 ALA H H 1 8.31 0.01 . 1 . . . . . . . . 5025 1 63 . 1 1 14 14 VAL HA H 1 4.64 0.01 . 1 . . . . . . . . 5025 1 64 . 1 1 14 14 VAL HG11 H 1 0.94 0.01 . 2 . . . . . . . . 5025 1 65 . 1 1 14 14 VAL HG12 H 1 0.94 0.01 . 2 . . . . . . . . 5025 1 66 . 1 1 14 14 VAL HG13 H 1 0.94 0.01 . 2 . . . . . . . . 5025 1 67 . 1 1 14 14 VAL H H 1 8.93 0.01 . 1 . . . . . . . . 5025 1 68 . 1 1 15 15 THR HA H 1 4.51 0.01 . 1 . . . . . . . . 5025 1 69 . 1 1 15 15 THR HB H 1 4.09 0.01 . 1 . . . . . . . . 5025 1 70 . 1 1 15 15 THR HG21 H 1 1.32 0.01 . 1 . . . . . . . . 5025 1 71 . 1 1 15 15 THR HG22 H 1 1.32 0.01 . 1 . . . . . . . . 5025 1 72 . 1 1 15 15 THR HG23 H 1 1.32 0.01 . 1 . . . . . . . . 5025 1 73 . 1 1 15 15 THR H H 1 8.56 0.01 . 1 . . . . . . . . 5025 1 74 . 1 1 16 16 CYS HA H 1 4.95 0.01 . 1 . . . . . . . . 5025 1 75 . 1 1 16 16 CYS HB2 H 1 3.35 0.01 . 2 . . . . . . . . 5025 1 76 . 1 1 16 16 CYS HB3 H 1 3.11 0.01 . 2 . . . . . . . . 5025 1 77 . 1 1 16 16 CYS H H 1 8.93 0.01 . 1 . . . . . . . . 5025 1 78 . 1 1 19 19 GLY HA2 H 1 4.38 0.01 . 2 . . . . . . . . 5025 1 79 . 1 1 19 19 GLY HA3 H 1 3.75 0.01 . 2 . . . . . . . . 5025 1 80 . 1 1 19 19 GLY H H 1 8.85 0.01 . 1 . . . . . . . . 5025 1 81 . 1 1 20 20 GLU HA H 1 4.40 0.01 . 1 . . . . . . . . 5025 1 82 . 1 1 20 20 GLU HB2 H 1 2.34 0.01 . 2 . . . . . . . . 5025 1 83 . 1 1 20 20 GLU HB3 H 1 2.30 0.01 . 2 . . . . . . . . 5025 1 84 . 1 1 20 20 GLU H H 1 7.94 0.01 . 1 . . . . . . . . 5025 1 85 . 1 1 21 21 ASN HA H 1 5.05 0.01 . 1 . . . . . . . . 5025 1 86 . 1 1 21 21 ASN HB2 H 1 3.10 0.01 . 2 . . . . . . . . 5025 1 87 . 1 1 21 21 ASN HB3 H 1 2.74 0.01 . 2 . . . . . . . . 5025 1 88 . 1 1 21 21 ASN H H 1 8.07 0.01 . 1 . . . . . . . . 5025 1 89 . 1 1 22 22 LEU HA H 1 5.05 0.01 . 1 . . . . . . . . 5025 1 90 . 1 1 22 22 LEU HB2 H 1 1.78 0.01 . 2 . . . . . . . . 5025 1 91 . 1 1 22 22 LEU HB3 H 1 1.56 0.01 . 2 . . . . . . . . 5025 1 92 . 1 1 22 22 LEU HD11 H 1 0.82 0.01 . 2 . . . . . . . . 5025 1 93 . 1 1 22 22 LEU HD12 H 1 0.82 0.01 . 2 . . . . . . . . 5025 1 94 . 1 1 22 22 LEU HD13 H 1 0.82 0.01 . 2 . . . . . . . . 5025 1 95 . 1 1 22 22 LEU HG H 1 1.66 0.01 . 1 . . . . . . . . 5025 1 96 . 1 1 22 22 LEU H H 1 8.33 0.01 . 1 . . . . . . . . 5025 1 97 . 1 1 23 23 CYS HA H 1 6.01 0.01 . 1 . . . . . . . . 5025 1 98 . 1 1 23 23 CYS HB2 H 1 3.31 0.01 . 2 . . . . . . . . 5025 1 99 . 1 1 23 23 CYS HB3 H 1 2.95 0.01 . 2 . . . . . . . . 5025 1 100 . 1 1 23 23 CYS H H 1 8.83 0.01 . 1 . . . . . . . . 5025 1 101 . 1 1 24 24 TYR HA H 1 6.08 0.01 . 1 . . . . . . . . 5025 1 102 . 1 1 24 24 TYR HB2 H 1 3.10 0.01 . 2 . . . . . . . . 5025 1 103 . 1 1 24 24 TYR HB3 H 1 2.76 0.01 . 2 . . . . . . . . 5025 1 104 . 1 1 24 24 TYR HD1 H 1 6.75 0.01 . 2 . . . . . . . . 5025 1 105 . 1 1 24 24 TYR H H 1 9.06 0.01 . 1 . . . . . . . . 5025 1 106 . 1 1 25 25 ARG HA H 1 5.37 0.01 . 1 . . . . . . . . 5025 1 107 . 1 1 25 25 ARG HB2 H 1 2.01 0.01 . 2 . . . . . . . . 5025 1 108 . 1 1 25 25 ARG H H 1 9.11 0.01 . 1 . . . . . . . . 5025 1 109 . 1 1 26 26 LYS HA H 1 5.93 0.01 . 1 . . . . . . . . 5025 1 110 . 1 1 26 26 LYS HB2 H 1 2.24 0.01 . 2 . . . . . . . . 5025 1 111 . 1 1 26 26 LYS HB3 H 1 2.00 0.01 . 2 . . . . . . . . 5025 1 112 . 1 1 26 26 LYS HG2 H 1 1.72 0.01 . 2 . . . . . . . . 5025 1 113 . 1 1 26 26 LYS H H 1 9.94 0.01 . 1 . . . . . . . . 5025 1 114 . 1 1 27 27 MET HA H 1 6.28 0.01 . 1 . . . . . . . . 5025 1 115 . 1 1 27 27 MET HB2 H 1 2.08 0.01 . 2 . . . . . . . . 5025 1 116 . 1 1 27 27 MET H H 1 9.30 0.01 . 1 . . . . . . . . 5025 1 117 . 1 1 28 28 TRP HA H 1 5.26 0.01 . 1 . . . . . . . . 5025 1 118 . 1 1 28 28 TRP HB2 H 1 3.87 0.01 . 2 . . . . . . . . 5025 1 119 . 1 1 28 28 TRP H H 1 8.15 0.01 . 1 . . . . . . . . 5025 1 120 . 1 1 29 29 CYS HA H 1 5.48 0.01 . 1 . . . . . . . . 5025 1 121 . 1 1 29 29 CYS HB2 H 1 3.54 0.01 . 2 . . . . . . . . 5025 1 122 . 1 1 29 29 CYS HB3 H 1 3.15 0.01 . 2 . . . . . . . . 5025 1 123 . 1 1 29 29 CYS H H 1 9.64 0.01 . 1 . . . . . . . . 5025 1 124 . 1 1 30 30 ASP HA H 1 5.08 0.01 . 1 . . . . . . . . 5025 1 125 . 1 1 30 30 ASP H H 1 9.41 0.01 . 1 . . . . . . . . 5025 1 126 . 1 1 31 31 ALA HA H 1 4.15 0.01 . 1 . . . . . . . . 5025 1 127 . 1 1 31 31 ALA HB1 H 1 1.14 0.01 . 1 . . . . . . . . 5025 1 128 . 1 1 31 31 ALA HB2 H 1 1.14 0.01 . 1 . . . . . . . . 5025 1 129 . 1 1 31 31 ALA HB3 H 1 1.14 0.01 . 1 . . . . . . . . 5025 1 130 . 1 1 31 31 ALA H H 1 8.17 0.01 . 1 . . . . . . . . 5025 1 131 . 1 1 32 32 PHE HA H 1 4.80 0.01 . 1 . . . . . . . . 5025 1 132 . 1 1 32 32 PHE HB2 H 1 2.82 0.01 . 2 . . . . . . . . 5025 1 133 . 1 1 32 32 PHE H H 1 8.88 0.01 . 1 . . . . . . . . 5025 1 134 . 1 1 33 33 CYS HA H 1 4.79 0.01 . 1 . . . . . . . . 5025 1 135 . 1 1 33 33 CYS HB2 H 1 3.94 0.01 . 2 . . . . . . . . 5025 1 136 . 1 1 33 33 CYS H H 1 7.75 0.01 . 1 . . . . . . . . 5025 1 137 . 1 1 34 34 SER HA H 1 4.35 0.01 . 1 . . . . . . . . 5025 1 138 . 1 1 34 34 SER HB2 H 1 4.05 0.01 . 2 . . . . . . . . 5025 1 139 . 1 1 34 34 SER H H 1 9.05 0.01 . 1 . . . . . . . . 5025 1 140 . 1 1 35 35 SER HA H 1 4.78 0.01 . 1 . . . . . . . . 5025 1 141 . 1 1 35 35 SER HB2 H 1 3.94 0.01 . 2 . . . . . . . . 5025 1 142 . 1 1 35 35 SER H H 1 7.68 0.01 . 1 . . . . . . . . 5025 1 143 . 1 1 36 36 ARG HA H 1 4.55 0.01 . 1 . . . . . . . . 5025 1 144 . 1 1 36 36 ARG HB2 H 1 1.93 0.01 . 2 . . . . . . . . 5025 1 145 . 1 1 36 36 ARG HG2 H 1 1.75 0.01 . 2 . . . . . . . . 5025 1 146 . 1 1 36 36 ARG H H 1 8.17 0.01 . 1 . . . . . . . . 5025 1 147 . 1 1 37 37 GLY HA2 H 1 4.90 0.01 . 2 . . . . . . . . 5025 1 148 . 1 1 37 37 GLY HA3 H 1 3.89 0.01 . 2 . . . . . . . . 5025 1 149 . 1 1 37 37 GLY H H 1 7.33 0.01 . 1 . . . . . . . . 5025 1 150 . 1 1 38 38 LYS HA H 1 4.38 0.01 . 1 . . . . . . . . 5025 1 151 . 1 1 38 38 LYS HB2 H 1 2.12 0.01 . 2 . . . . . . . . 5025 1 152 . 1 1 38 38 LYS HD2 H 1 1.73 0.01 . 2 . . . . . . . . 5025 1 153 . 1 1 38 38 LYS HG2 H 1 1.51 0.01 . 2 . . . . . . . . 5025 1 154 . 1 1 38 38 LYS H H 1 7.95 0.01 . 1 . . . . . . . . 5025 1 155 . 1 1 39 39 VAL HA H 1 3.66 0.01 . 1 . . . . . . . . 5025 1 156 . 1 1 39 39 VAL HB H 1 0.22 0.01 . 1 . . . . . . . . 5025 1 157 . 1 1 39 39 VAL HG11 H 1 0.48 0.01 . 2 . . . . . . . . 5025 1 158 . 1 1 39 39 VAL HG12 H 1 0.48 0.01 . 2 . . . . . . . . 5025 1 159 . 1 1 39 39 VAL HG13 H 1 0.48 0.01 . 2 . . . . . . . . 5025 1 160 . 1 1 39 39 VAL HG21 H 1 0.37 0.01 . 2 . . . . . . . . 5025 1 161 . 1 1 39 39 VAL HG22 H 1 0.37 0.01 . 2 . . . . . . . . 5025 1 162 . 1 1 39 39 VAL HG23 H 1 0.37 0.01 . 2 . . . . . . . . 5025 1 163 . 1 1 39 39 VAL H H 1 8.75 0.01 . 1 . . . . . . . . 5025 1 164 . 1 1 40 40 VAL HA H 1 4.62 0.01 . 1 . . . . . . . . 5025 1 165 . 1 1 40 40 VAL HB H 1 0.61 0.01 . 1 . . . . . . . . 5025 1 166 . 1 1 40 40 VAL HG11 H 1 0.54 0.01 . 2 . . . . . . . . 5025 1 167 . 1 1 40 40 VAL HG12 H 1 0.54 0.01 . 2 . . . . . . . . 5025 1 168 . 1 1 40 40 VAL HG13 H 1 0.54 0.01 . 2 . . . . . . . . 5025 1 169 . 1 1 40 40 VAL H H 1 8.36 0.01 . 1 . . . . . . . . 5025 1 170 . 1 1 41 41 GLU HA H 1 5.10 0.01 . 1 . . . . . . . . 5025 1 171 . 1 1 41 41 GLU HB2 H 1 2.42 0.01 . 2 . . . . . . . . 5025 1 172 . 1 1 41 41 GLU H H 1 9.32 0.01 . 1 . . . . . . . . 5025 1 173 . 1 1 42 42 LEU HA H 1 5.19 0.01 . 1 . . . . . . . . 5025 1 174 . 1 1 42 42 LEU HG H 1 1.60 0.01 . 1 . . . . . . . . 5025 1 175 . 1 1 42 42 LEU H H 1 8.79 0.01 . 1 . . . . . . . . 5025 1 176 . 1 1 43 43 GLY HA2 H 1 4.42 0.01 . 2 . . . . . . . . 5025 1 177 . 1 1 43 43 GLY HA3 H 1 4.10 0.01 . 2 . . . . . . . . 5025 1 178 . 1 1 43 43 GLY H H 1 6.80 0.01 . 1 . . . . . . . . 5025 1 179 . 1 1 44 44 CYS HA H 1 5.67 0.01 . 1 . . . . . . . . 5025 1 180 . 1 1 44 44 CYS HB2 H 1 3.36 0.01 . 2 . . . . . . . . 5025 1 181 . 1 1 44 44 CYS HB3 H 1 3.15 0.01 . 2 . . . . . . . . 5025 1 182 . 1 1 44 44 CYS H H 1 8.48 0.01 . 1 . . . . . . . . 5025 1 183 . 1 1 45 45 ALA HA H 1 4.67 0.01 . 1 . . . . . . . . 5025 1 184 . 1 1 45 45 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 5025 1 185 . 1 1 45 45 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 5025 1 186 . 1 1 45 45 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 5025 1 187 . 1 1 45 45 ALA H H 1 9.45 0.01 . 1 . . . . . . . . 5025 1 188 . 1 1 46 46 ALA HA H 1 4.93 0.01 . 1 . . . . . . . . 5025 1 189 . 1 1 46 46 ALA HB1 H 1 1.62 0.01 . 1 . . . . . . . . 5025 1 190 . 1 1 46 46 ALA HB2 H 1 1.62 0.01 . 1 . . . . . . . . 5025 1 191 . 1 1 46 46 ALA HB3 H 1 1.62 0.01 . 1 . . . . . . . . 5025 1 192 . 1 1 46 46 ALA H H 1 8.83 0.01 . 1 . . . . . . . . 5025 1 193 . 1 1 47 47 THR HA H 1 4.42 0.01 . 1 . . . . . . . . 5025 1 194 . 1 1 47 47 THR HB H 1 4.06 0.01 . 1 . . . . . . . . 5025 1 195 . 1 1 47 47 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . 5025 1 196 . 1 1 47 47 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . 5025 1 197 . 1 1 47 47 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . 5025 1 198 . 1 1 47 47 THR H H 1 7.47 0.01 . 1 . . . . . . . . 5025 1 199 . 1 1 48 48 CYS HA H 1 4.64 0.01 . 1 . . . . . . . . 5025 1 200 . 1 1 48 48 CYS HB2 H 1 3.00 0.01 . 2 . . . . . . . . 5025 1 201 . 1 1 48 48 CYS H H 1 9.08 0.01 . 1 . . . . . . . . 5025 1 202 . 1 1 49 49 PRO HA H 1 4.19 0.01 . 1 . . . . . . . . 5025 1 203 . 1 1 49 49 PRO HB2 H 1 2.18 0.01 . 2 . . . . . . . . 5025 1 204 . 1 1 50 50 SER HA H 1 4.27 0.01 . 1 . . . . . . . . 5025 1 205 . 1 1 50 50 SER HB2 H 1 3.91 0.01 . 2 . . . . . . . . 5025 1 206 . 1 1 50 50 SER HB3 H 1 3.84 0.01 . 2 . . . . . . . . 5025 1 207 . 1 1 50 50 SER H H 1 8.08 0.01 . 1 . . . . . . . . 5025 1 208 . 1 1 51 51 LYS HA H 1 4.49 0.01 . 1 . . . . . . . . 5025 1 209 . 1 1 51 51 LYS HB2 H 1 1.95 0.01 . 2 . . . . . . . . 5025 1 210 . 1 1 51 51 LYS HG2 H 1 1.38 0.01 . 2 . . . . . . . . 5025 1 211 . 1 1 51 51 LYS H H 1 8.35 0.01 . 1 . . . . . . . . 5025 1 212 . 1 1 52 52 LYS HA H 1 4.59 0.01 . 1 . . . . . . . . 5025 1 213 . 1 1 52 52 LYS HB2 H 1 1.97 0.01 . 2 . . . . . . . . 5025 1 214 . 1 1 52 52 LYS HD2 H 1 1.57 0.01 . 2 . . . . . . . . 5025 1 215 . 1 1 52 52 LYS HG2 H 1 1.45 0.01 . 2 . . . . . . . . 5025 1 216 . 1 1 52 52 LYS H H 1 8.61 0.01 . 1 . . . . . . . . 5025 1 217 . 1 1 54 54 TYR HA H 1 4.62 0.01 . 1 . . . . . . . . 5025 1 218 . 1 1 54 54 TYR HB2 H 1 3.26 0.01 . 2 . . . . . . . . 5025 1 219 . 1 1 54 54 TYR HE1 H 1 6.90 0.01 . 3 . . . . . . . . 5025 1 220 . 1 1 54 54 TYR H H 1 7.32 0.01 . 1 . . . . . . . . 5025 1 221 . 1 1 55 55 GLU HA H 1 5.19 0.01 . 1 . . . . . . . . 5025 1 222 . 1 1 55 55 GLU HB2 H 1 2.21 0.01 . 2 . . . . . . . . 5025 1 223 . 1 1 55 55 GLU HG2 H 1 2.04 0.01 . 2 . . . . . . . . 5025 1 224 . 1 1 55 55 GLU HG3 H 1 1.94 0.01 . 2 . . . . . . . . 5025 1 225 . 1 1 55 55 GLU H H 1 7.77 0.01 . 1 . . . . . . . . 5025 1 226 . 1 1 56 56 GLU HA H 1 4.87 0.01 . 1 . . . . . . . . 5025 1 227 . 1 1 56 56 GLU HB2 H 1 2.39 0.01 . 2 . . . . . . . . 5025 1 228 . 1 1 56 56 GLU HG2 H 1 2.20 0.01 . 2 . . . . . . . . 5025 1 229 . 1 1 56 56 GLU HG3 H 1 2.11 0.01 . 2 . . . . . . . . 5025 1 230 . 1 1 56 56 GLU H H 1 8.99 0.01 . 1 . . . . . . . . 5025 1 231 . 1 1 57 57 VAL HA H 1 5.38 0.01 . 1 . . . . . . . . 5025 1 232 . 1 1 57 57 VAL HB H 1 0.98 0.01 . 1 . . . . . . . . 5025 1 233 . 1 1 57 57 VAL HG11 H 1 1.04 0.01 . 2 . . . . . . . . 5025 1 234 . 1 1 57 57 VAL HG12 H 1 1.04 0.01 . 2 . . . . . . . . 5025 1 235 . 1 1 57 57 VAL HG13 H 1 1.04 0.01 . 2 . . . . . . . . 5025 1 236 . 1 1 57 57 VAL HG21 H 1 0.93 0.01 . 2 . . . . . . . . 5025 1 237 . 1 1 57 57 VAL HG22 H 1 0.93 0.01 . 2 . . . . . . . . 5025 1 238 . 1 1 57 57 VAL HG23 H 1 0.93 0.01 . 2 . . . . . . . . 5025 1 239 . 1 1 57 57 VAL H H 1 8.61 0.01 . 1 . . . . . . . . 5025 1 240 . 1 1 58 58 THR HA H 1 4.84 0.01 . 1 . . . . . . . . 5025 1 241 . 1 1 58 58 THR HB H 1 4.09 0.01 . 1 . . . . . . . . 5025 1 242 . 1 1 58 58 THR HG21 H 1 1.31 0.01 . 1 . . . . . . . . 5025 1 243 . 1 1 58 58 THR HG22 H 1 1.31 0.01 . 1 . . . . . . . . 5025 1 244 . 1 1 58 58 THR HG23 H 1 1.31 0.01 . 1 . . . . . . . . 5025 1 245 . 1 1 58 58 THR H H 1 9.17 0.01 . 1 . . . . . . . . 5025 1 246 . 1 1 59 59 CYS HA H 1 5.70 0.01 . 1 . . . . . . . . 5025 1 247 . 1 1 59 59 CYS HB2 H 1 3.81 0.01 . 2 . . . . . . . . 5025 1 248 . 1 1 59 59 CYS HB3 H 1 3.09 0.01 . 2 . . . . . . . . 5025 1 249 . 1 1 59 59 CYS H H 1 9.21 0.01 . 1 . . . . . . . . 5025 1 250 . 1 1 60 60 CYS HA H 1 5.21 0.01 . 1 . . . . . . . . 5025 1 251 . 1 1 60 60 CYS HB2 H 1 3.70 0.01 . 2 . . . . . . . . 5025 1 252 . 1 1 60 60 CYS H H 1 9.28 0.01 . 1 . . . . . . . . 5025 1 253 . 1 1 61 61 SER HA H 1 5.02 0.01 . 1 . . . . . . . . 5025 1 254 . 1 1 61 61 SER HB2 H 1 4.27 0.01 . 2 . . . . . . . . 5025 1 255 . 1 1 61 61 SER HB3 H 1 3.89 0.01 . 2 . . . . . . . . 5025 1 256 . 1 1 61 61 SER H H 1 8.94 0.01 . 1 . . . . . . . . 5025 1 257 . 1 1 62 62 THR HA H 1 4.82 0.01 . 1 . . . . . . . . 5025 1 258 . 1 1 62 62 THR HB H 1 4.35 0.01 . 1 . . . . . . . . 5025 1 259 . 1 1 62 62 THR H H 1 7.56 0.01 . 1 . . . . . . . . 5025 1 260 . 1 1 63 63 ASP HA H 1 4.87 0.01 . 1 . . . . . . . . 5025 1 261 . 1 1 63 63 ASP HB2 H 1 2.39 0.01 . 2 . . . . . . . . 5025 1 262 . 1 1 63 63 ASP H H 1 8.39 0.01 . 1 . . . . . . . . 5025 1 263 . 1 1 64 64 LYS HA H 1 3.20 0.01 . 1 . . . . . . . . 5025 1 264 . 1 1 64 64 LYS HB2 H 1 1.06 0.01 . 2 . . . . . . . . 5025 1 265 . 1 1 64 64 LYS HB3 H 1 0.40 0.01 . 2 . . . . . . . . 5025 1 266 . 1 1 64 64 LYS HG2 H 1 1.63 0.01 . 2 . . . . . . . . 5025 1 267 . 1 1 64 64 LYS H H 1 10.01 0.01 . 1 . . . . . . . . 5025 1 268 . 1 1 65 65 CYS HA H 1 4.63 0.01 . 1 . . . . . . . . 5025 1 269 . 1 1 65 65 CYS HB2 H 1 3.85 0.01 . 2 . . . . . . . . 5025 1 270 . 1 1 65 65 CYS HB3 H 1 3.61 0.01 . 2 . . . . . . . . 5025 1 271 . 1 1 65 65 CYS H H 1 7.72 0.01 . 1 . . . . . . . . 5025 1 272 . 1 1 66 66 ASN HA H 1 5.03 0.01 . 1 . . . . . . . . 5025 1 273 . 1 1 66 66 ASN HB2 H 1 2.11 0.01 . 2 . . . . . . . . 5025 1 274 . 1 1 66 66 ASN H H 1 9.02 0.01 . 1 . . . . . . . . 5025 1 275 . 1 1 67 67 PRO HA H 1 3.69 0.01 . 1 . . . . . . . . 5025 1 276 . 1 1 68 68 HIS HA H 1 4.03 0.01 . 1 . . . . . . . . 5025 1 277 . 1 1 68 68 HIS HB2 H 1 2.83 0.01 . 2 . . . . . . . . 5025 1 278 . 1 1 68 68 HIS HB3 H 1 2.75 0.01 . 2 . . . . . . . . 5025 1 279 . 1 1 68 68 HIS H H 1 8.51 0.01 . 1 . . . . . . . . 5025 1 280 . 1 1 69 69 PRO HA H 1 4.53 0.01 . 1 . . . . . . . . 5025 1 281 . 1 1 69 69 PRO HG2 H 1 2.04 0.01 . 2 . . . . . . . . 5025 1 282 . 1 1 69 69 PRO HG3 H 1 1.56 0.01 . 2 . . . . . . . . 5025 1 283 . 1 1 70 70 LYS HA H 1 4.65 0.01 . 1 . . . . . . . . 5025 1 284 . 1 1 70 70 LYS HB2 H 1 1.84 0.01 . 2 . . . . . . . . 5025 1 285 . 1 1 70 70 LYS HE2 H 1 2.22 0.01 . 3 . . . . . . . . 5025 1 286 . 1 1 70 70 LYS HG2 H 1 1.63 0.01 . 2 . . . . . . . . 5025 1 287 . 1 1 70 70 LYS H H 1 10.37 0.01 . 1 . . . . . . . . 5025 1 288 . 1 1 71 71 GLN HA H 1 4.40 0.01 . 1 . . . . . . . . 5025 1 289 . 1 1 71 71 GLN HB2 H 1 1.83 0.01 . 2 . . . . . . . . 5025 1 290 . 1 1 71 71 GLN H H 1 8.37 0.01 . 1 . . . . . . . . 5025 1 291 . 1 1 72 72 ARG HA H 1 4.38 0.01 . 1 . . . . . . . . 5025 1 292 . 1 1 72 72 ARG HB2 H 1 2.21 0.01 . 2 . . . . . . . . 5025 1 293 . 1 1 72 72 ARG HG2 H 1 2.10 0.01 . 2 . . . . . . . . 5025 1 294 . 1 1 72 72 ARG HG3 H 1 2.04 0.01 . 2 . . . . . . . . 5025 1 295 . 1 1 72 72 ARG H H 1 8.14 0.01 . 1 . . . . . . . . 5025 1 296 . 1 1 74 74 GLY HA2 H 1 3.89 0.01 . 2 . . . . . . . . 5025 1 297 . 1 1 74 74 GLY HA3 H 1 3.77 0.01 . 2 . . . . . . . . 5025 1 298 . 1 1 74 74 GLY H H 1 7.95 0.01 . 1 . . . . . . . . 5025 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5025 _Assigned_chem_shift_list.ID 2 _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 $sample_1 . 5025 2 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 . 2 2 2 2 ARG HA H 1 4.38 0.01 . 1 . . . . . . . . 5025 2 2 . 2 2 2 2 ARG H H 1 8.55 0.01 . 1 . . . . . . . . 5025 2 3 . 2 2 2 2 ARG N N 15 124.71 0.01 . 1 . . . . . . . . 5025 2 4 . 2 2 3 3 GLY HA2 H 1 4.01 0.01 . 2 . . . . . . . . 5025 2 5 . 2 2 3 3 GLY H H 1 8.11 0.01 . 1 . . . . . . . . 5025 2 6 . 2 2 3 3 GLY N N 15 110.18 0.01 . 1 . . . . . . . . 5025 2 7 . 2 2 4 4 TRP HA H 1 4.83 0.01 . 1 . . . . . . . . 5025 2 8 . 2 2 4 4 TRP HB2 H 1 3.29 0.01 . 2 . . . . . . . . 5025 2 9 . 2 2 4 4 TRP H H 1 8.05 0.01 . 1 . . . . . . . . 5025 2 10 . 2 2 4 4 TRP N N 15 120.73 0.01 . 1 . . . . . . . . 5025 2 11 . 2 2 5 5 LYS HA H 1 4.17 0.01 . 1 . . . . . . . . 5025 2 12 . 2 2 5 5 LYS HB2 H 1 1.16 0.01 . 2 . . . . . . . . 5025 2 13 . 2 2 5 5 LYS H H 1 8.10 0.01 . 1 . . . . . . . . 5025 2 14 . 2 2 5 5 LYS N N 15 122.84 0.01 . 1 . . . . . . . . 5025 2 15 . 2 2 6 6 HIS HA H 1 4.56 0.01 . 1 . . . . . . . . 5025 2 16 . 2 2 6 6 HIS HB2 H 1 3.18 0.01 . 2 . . . . . . . . 5025 2 17 . 2 2 6 6 HIS HB3 H 1 3.01 0.01 . 2 . . . . . . . . 5025 2 18 . 2 2 6 6 HIS H H 1 7.98 0.01 . 1 . . . . . . . . 5025 2 19 . 2 2 6 6 HIS N N 15 118.85 0.01 . 1 . . . . . . . . 5025 2 20 . 2 2 7 7 TRP HA H 1 4.97 0.01 . 1 . . . . . . . . 5025 2 21 . 2 2 7 7 TRP HB2 H 1 3.23 0.01 . 2 . . . . . . . . 5025 2 22 . 2 2 7 7 TRP HB3 H 1 3.13 0.01 . 2 . . . . . . . . 5025 2 23 . 2 2 7 7 TRP H H 1 7.56 0.01 . 1 . . . . . . . . 5025 2 24 . 2 2 7 7 TRP N N 15 121.43 0.01 . 1 . . . . . . . . 5025 2 25 . 2 2 8 8 VAL HA H 1 4.52 0.01 . 1 . . . . . . . . 5025 2 26 . 2 2 8 8 VAL HB H 1 2.04 0.01 . 1 . . . . . . . . 5025 2 27 . 2 2 8 8 VAL HG11 H 1 1.03 0.01 . 2 . . . . . . . . 5025 2 28 . 2 2 8 8 VAL HG12 H 1 1.03 0.01 . 2 . . . . . . . . 5025 2 29 . 2 2 8 8 VAL HG13 H 1 1.03 0.01 . 2 . . . . . . . . 5025 2 30 . 2 2 8 8 VAL HG21 H 1 0.78 0.01 . 2 . . . . . . . . 5025 2 31 . 2 2 8 8 VAL HG22 H 1 0.78 0.01 . 2 . . . . . . . . 5025 2 32 . 2 2 8 8 VAL HG23 H 1 0.78 0.01 . 2 . . . . . . . . 5025 2 33 . 2 2 8 8 VAL H H 1 8.96 0.01 . 1 . . . . . . . . 5025 2 34 . 2 2 8 8 VAL N N 15 122.84 0.01 . 1 . . . . . . . . 5025 2 35 . 2 2 9 9 TYR HA H 1 5.44 0.01 . 1 . . . . . . . . 5025 2 36 . 2 2 9 9 TYR HB2 H 1 3.26 0.01 . 2 . . . . . . . . 5025 2 37 . 2 2 9 9 TYR HB3 H 1 2.84 0.01 . 2 . . . . . . . . 5025 2 38 . 2 2 9 9 TYR H H 1 8.79 0.01 . 1 . . . . . . . . 5025 2 39 . 2 2 9 9 TYR N N 15 124.01 0.01 . 1 . . . . . . . . 5025 2 40 . 2 2 10 10 TYR HA H 1 5.43 0.01 . 1 . . . . . . . . 5025 2 41 . 2 2 10 10 TYR HB2 H 1 3.32 0.01 . 2 . . . . . . . . 5025 2 42 . 2 2 10 10 TYR HB3 H 1 2.95 0.01 . 2 . . . . . . . . 5025 2 43 . 2 2 10 10 TYR H H 1 9.57 0.01 . 1 . . . . . . . . 5025 2 44 . 2 2 10 10 TYR N N 15 116.51 0.01 . 1 . . . . . . . . 5025 2 45 . 2 2 11 11 THR HA H 1 3.70 0.01 . 1 . . . . . . . . 5025 2 46 . 2 2 11 11 THR H H 1 9.48 0.01 . 1 . . . . . . . . 5025 2 47 . 2 2 11 11 THR N N 15 119.32 0.01 . 1 . . . . . . . . 5025 2 48 . 2 2 12 12 CYS HA H 1 4.70 0.01 . 1 . . . . . . . . 5025 2 49 . 2 2 12 12 CYS HB2 H 1 3.15 0.01 . 2 . . . . . . . . 5025 2 50 . 2 2 12 12 CYS H H 1 9.40 0.01 . 1 . . . . . . . . 5025 2 51 . 2 2 12 12 CYS N N 15 120.49 0.01 . 1 . . . . . . . . 5025 2 52 . 2 2 13 13 CYS HA H 1 4.79 0.01 . 1 . . . . . . . . 5025 2 53 . 2 2 13 13 CYS HB2 H 1 2.40 0.01 . 2 . . . . . . . . 5025 2 54 . 2 2 13 13 CYS H H 1 8.94 0.01 . 1 . . . . . . . . 5025 2 55 . 2 2 13 13 CYS N N 15 114.63 0.01 . 1 . . . . . . . . 5025 2 56 . 2 2 15 15 ASP HA H 1 4.94 0.01 . 1 . . . . . . . . 5025 2 57 . 2 2 15 15 ASP HB2 H 1 2.92 0.01 . 2 . . . . . . . . 5025 2 58 . 2 2 15 15 ASP HB3 H 1 2.65 0.01 . 2 . . . . . . . . 5025 2 59 . 2 2 15 15 ASP H H 1 8.22 0.01 . 1 . . . . . . . . 5025 2 60 . 2 2 15 15 ASP N N 15 112.52 0.01 . 1 . . . . . . . . 5025 2 61 . 2 2 16 16 THR HA H 1 4.77 0.01 . 1 . . . . . . . . 5025 2 62 . 2 2 16 16 THR HB H 1 4.01 0.01 . 1 . . . . . . . . 5025 2 63 . 2 2 16 16 THR HG21 H 1 0.96 0.01 . 1 . . . . . . . . 5025 2 64 . 2 2 16 16 THR HG22 H 1 0.96 0.01 . 1 . . . . . . . . 5025 2 65 . 2 2 16 16 THR HG23 H 1 0.96 0.01 . 1 . . . . . . . . 5025 2 66 . 2 2 16 16 THR H H 1 7.08 0.01 . 1 . . . . . . . . 5025 2 67 . 2 2 16 16 THR N N 15 111.82 0.01 . 1 . . . . . . . . 5025 2 68 . 2 2 18 18 TYR HA H 1 5.52 0.01 . 1 . . . . . . . . 5025 2 69 . 2 2 18 18 TYR HB2 H 1 4.04 0.01 . 2 . . . . . . . . 5025 2 70 . 2 2 18 18 TYR HB3 H 1 3.57 0.01 . 2 . . . . . . . . 5025 2 71 . 2 2 18 18 TYR H H 1 7.37 0.01 . 1 . . . . . . . . 5025 2 72 . 2 2 18 18 TYR N N 15 111.59 0.01 . 1 . . . . . . . . 5025 2 stop_ save_