data_5184 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5184 _Entry.Title ; 1H Chemical Shift Assignments for toxin BeKm from the Scorpion Buthus eupeus ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2001-10-19 _Entry.Accession_date 2001-10-19 _Entry.Last_release_date 2002-05-08 _Entry.Original_release_date 2002-05-08 _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 Eduard Bocharov . V. . 5184 2 Innokenty Maslennikov . V. . 5184 3 Yuliya Korolkova . V. . 5184 4 Eugene Grishin . V. . 5184 5 Alexandr Arseniev . S. . 5184 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5184 coupling_constants 1 5184 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 230 5184 'coupling constants' 30 5184 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 . . 2002-05-08 2001-10-19 original author . 5184 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5184 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Inverse active site of scorpion toxin BeKm' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eduard Bocharov . V. . 5184 1 2 Innokenty Maslennikov . V. . 5184 1 3 Yuliya Korolkova . V. . 5184 1 4 Eugene Grishin . V. . 5184 1 5 Alexandr Arseniev . S. . 5184 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'scorpion toxin BeKm' 5184 1 'potassium channel' 5184 1 mutants 5184 1 activity 5184 1 NMR 5184 1 'spatial structure' 5184 1 stop_ save_ save_ref-1 _Citation.Sf_category citations _Citation.Sf_framecode ref-1 _Citation.Entry_ID 5184 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Bartels C., Xia T.-H., Billeter M., Guntert P. & Wuthrich K. The program XEASY for computer-supported NMR spectral analysis of biological macromolecules, J. Biomol. NMR (1995) 6, 1-10. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref-2 _Citation.Sf_category citations _Citation.Sf_framecode ref-2 _Citation.Entry_ID 5184 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9367762 _Citation.Full_citation ; Guntert P., Mumenthaler C. & Wuthrich K. Torsion angle dynamics for NMR structure calculation with new program DYANA, J. Mol. Biol. (1997) 273, 283-298. ; _Citation.Title 'Torsion angle dynamics for NMR structure calculation with the new program DYANA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 273 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _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 283 _Citation.Page_last 298 _Citation.Year 1997 _Citation.Details ; The new program DYANA (DYnamics Algorithm for Nmr Applications) for efficient calculation of three-dimensional protein and nucleic acid structures from distance constraints and torsion angle constraints collected by nuclear magnetic resonance (NMR) experiments performs simulated annealing by molecular dynamics in torsion angle space and uses a fast recursive algorithm to integrate the equations of motions. Torsion angle dynamics can be more efficient than molecular dynamics in Cartesian coordinate space because of the reduced number of degrees of freedom and the concomitant absence of high-frequency bond and angle vibrations, which allows for the use of longer time-steps and/or higher temperatures in the structure calculation. It also represents a significant advance over the variable target function method in torsion angle space with the REDAC strategy used by the predecessor program DIANA. DYANA computation times per accepted conformer in the "bundle" used to represent the NMR structure compare favorably with those of other presently available structure calculation algorithms, and are of the order of 160 seconds for a protein of 165 amino acid residues when using a DEC Alpha 8400 5/300 computer. Test calculations starting from conformers with random torsion angle values further showed that DYANA is capable of efficient calculation of high-quality protein structures with up to 400 amino acid residues, and of nucleic acid structures. ; 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 P. Guntert P. . . 5184 3 2 C. Mumenthaler C. . . 5184 3 3 K. Wuthrich K. . . 5184 3 stop_ save_ save_ref-3 _Citation.Sf_category citations _Citation.Sf_framecode ref-3 _Citation.Entry_ID 5184 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Schaumann T., Braun W. & Wuthrich K. (1990) The program FANTOM for energy refinement of polypeptides and proteins using a Newton-Raphson minimizer in torsion angle space, Biopolymers 29, 679-694. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref-4 _Citation.Sf_category citations _Citation.Sf_framecode ref-4 _Citation.Entry_ID 5184 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8744573 _Citation.Full_citation ; Koradi R., Billiter M. & Wutrich, K (1996) MOLMOL: a program for display and analysis of macromolecular structures, J. Mol. Graphics 14, 51-55. ; _Citation.Title 'MOLMOL: a program for display and analysis of macromolecular structures.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full 'Journal of molecular graphics' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0263-7855 _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 51 _Citation.Page_last 32 _Citation.Year 1996 _Citation.Details ; MOLMOL is a molecular graphics program for display, analysis, and manipulation of three-dimensional structures of biological macromolecules, with special emphasis on nuclear magnetic resonance (NMR) solution structures of proteins and nucleic acids. MOLMOL has a graphical user interface with menus, dialog boxes, and on-line help. The display possibilities include conventional presentation, as well as novel schematic drawings, with the option of combining different presentations in one view of a molecule. Covalent molecular structures can be modified by addition or removal of individual atoms and bonds, and three-dimensional structures can be manipulated by interactive rotation about individual bonds. Special efforts were made to allow for appropriate display and analysis of the sets of typically 20-40 conformers that are conventionally used to represent the result of an NMR structure determination, using functions for superimposing sets of conformers, calculation of root mean square distance (RMSD) values, identification of hydrogen bonds, checking and displaying violations of NMR constraints, and identification and listing of short distances between pairs of hydrogen atoms. ; 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 R. Koradi R. . . 5184 5 2 M. Billeter M. . . 5184 5 3 K. Wuthrich K. . . 5184 5 stop_ save_ save_ref-5 _Citation.Sf_category citations _Citation.Sf_framecode ref-5 _Citation.Entry_ID 5184 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11136720 _Citation.Full_citation ; Korolkova YV, Kozlov SA, Lipkin AV, Pluzhnikov KA, Hadley JK, Filippov AK, Brown DA, Angelo K, Strobaek D, Jespersen T, Olesen SP, Jensen BS, Grishin EV. An ERG channel inhibitor from the scorpion Buthus eupeus. J. Biol. Chem. 2001 Mar 30;276(13):9868-76 ; _Citation.Title 'An ERG channel inhibitor from the scorpion Buthus eupeus.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 276 _Citation.Journal_issue 13 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0021-9258 _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 9868 _Citation.Page_last 9876 _Citation.Year 2001 _Citation.Details ; The isolation of the peptide inhibitor of M-type K(+) current, BeKm-1, from the venom of the Central Asian scorpion Buthus eupeus has been described previously (Fillipov A. K., Kozlov, S. A., Pluzhnikov, K. A., Grishin, E. V., and Brown, D. A. (1996) FEBS Lett. 384, 277-280). Here we report the cloning, expression, and selectivity of BeKm-1. A full-length cDNA of 365 nucleotides encoding the precursor of BeKm-1 was isolated using the rapid amplification of cDNA ends polymerase chain reaction technique from mRNA obtained from scorpion telsons. Sequence analysis of the cDNA revealed that the precursor contains a signal peptide of 21 amino acid residues. The mature toxin consists of 36 amino acid residues. BeKm-1 belongs to the family of scorpion venom potassium channel blockers and represents a new subgroup of these toxins. The recombinant BeKm-1 was produced as a Protein A fusion product in the periplasm of Escherichia coli. After cleavage and high performance liquid chromatography purification, recombinant BeKm-1 displayed the same properties as the native toxin. Three BeKm-1 mutants (R27K, F32K, and R27K/F32K) were generated, purified, and characterized. Recombinant wild-type BeKm-1 and the three mutants partly inhibited the native M-like current in NG108-15 at 100 nm. The effect of the recombinant BeKm-1 on different K(+) channels was also studied. BeKm-1 inhibited hERG1 channels with an IC(50) of 3.3 nm, but had no effect at 100 nm on hEAG, hSK1, rSK2, hIK, hBK, KCNQ1/KCNE1, KCNQ2/KCNQ3, KCNQ4 channels, and minimal effect on rELK1. Thus, BeKm-1 was shown to be a novel specific blocker of hERG1 potassium channels. ; 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 'Y. V.' Korolkova Y. V. . 5184 6 2 'S. A.' Kozlov S. A. . 5184 6 3 'A. V.' Lipkin A. V. . 5184 6 4 'K. A.' Pluzhnikov K. A. . 5184 6 5 'J. K.' Hadley J. K. . 5184 6 6 'A. K.' Filippov A. K. . 5184 6 7 'D. A.' Brown D. A. . 5184 6 8 K. Angelo K. . . 5184 6 9 D. Strobaek D. . . 5184 6 10 T. Jespersen T. . . 5184 6 11 'S. P.' Olesen S. P. . 5184 6 12 'B. S.' Jensen B. S. . 5184 6 13 'E. V.' Grishin E. V. . 5184 6 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BeKm _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BeKm _Assembly.Entry_ID 5184 _Assembly.ID 1 _Assembly.Name 'toxin BeKm from the scorpion Buthus eupeus' _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 5184 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 BeKm 1 $BeKm . . . native . . . . . 5184 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 . . CYS 7 7 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 5184 1 2 disulfide single . 1 . . CYS 13 13 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 5184 1 3 disulfide single . 1 . . CYS 17 17 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . 5184 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'toxin BeKm from the scorpion Buthus eupeus' system 5184 1 BeKm abbreviation 5184 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Scorpion toxin BeKm is specific blocker of hERG1 potassium channels.' 5184 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BeKm _Entity.Sf_category entity _Entity.Sf_framecode BeKm _Entity.Entry_ID 5184 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'scorpion toxin BeKm' _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 ; RPTDIKCSESYQCFPVCKSR FGKTNGRCVNGFCDCF ; _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 36 _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 4092 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1J5J . "Solution Structure Of Herg-Specific Scorpion Toxin Bekm-1" . . . . . 100.00 36 100.00 100.00 1.71e-16 . . . . 5184 1 2 no PDB 1LGL . "Solution Structure Of Herg-Specific Scorpion Toxin Bekm-1" . . . . . 100.00 36 100.00 100.00 1.71e-16 . . . . 5184 1 3 no GB AAK28021 . "BeKm-1 toxin precursor [Mesobuthus eupeus]" . . . . . 100.00 57 100.00 100.00 3.71e-17 . . . . 5184 1 4 no GB AIL48783 . "potassium channel blocker pMeKTx12-1 [Mesobuthus eupeus]" . . . . . 100.00 57 97.22 97.22 2.26e-16 . . . . 5184 1 5 no SP Q9BKB7 . "RecName: Full=Potassium channel toxin gamma-KTx 2.1; AltName: Full=Neurotoxin BeKm-1; Flags: Precursor [Mesobuthus eupeus]" . . . . . 100.00 57 100.00 100.00 3.71e-17 . . . . 5184 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'scorpion toxin BeKm' common 5184 1 BeKm abbreviation 5184 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 . ARG . 5184 1 2 . PRO . 5184 1 3 . THR . 5184 1 4 . ASP . 5184 1 5 . ILE . 5184 1 6 . LYS . 5184 1 7 . CYS . 5184 1 8 . SER . 5184 1 9 . GLU . 5184 1 10 . SER . 5184 1 11 . TYR . 5184 1 12 . GLN . 5184 1 13 . CYS . 5184 1 14 . PHE . 5184 1 15 . PRO . 5184 1 16 . VAL . 5184 1 17 . CYS . 5184 1 18 . LYS . 5184 1 19 . SER . 5184 1 20 . ARG . 5184 1 21 . PHE . 5184 1 22 . GLY . 5184 1 23 . LYS . 5184 1 24 . THR . 5184 1 25 . ASN . 5184 1 26 . GLY . 5184 1 27 . ARG . 5184 1 28 . CYS . 5184 1 29 . VAL . 5184 1 30 . ASN . 5184 1 31 . GLY . 5184 1 32 . PHE . 5184 1 33 . CYS . 5184 1 34 . ASP . 5184 1 35 . CYS . 5184 1 36 . PHE . 5184 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 . ARG 1 1 5184 1 . PRO 2 2 5184 1 . THR 3 3 5184 1 . ASP 4 4 5184 1 . ILE 5 5 5184 1 . LYS 6 6 5184 1 . CYS 7 7 5184 1 . SER 8 8 5184 1 . GLU 9 9 5184 1 . SER 10 10 5184 1 . TYR 11 11 5184 1 . GLN 12 12 5184 1 . CYS 13 13 5184 1 . PHE 14 14 5184 1 . PRO 15 15 5184 1 . VAL 16 16 5184 1 . CYS 17 17 5184 1 . LYS 18 18 5184 1 . SER 19 19 5184 1 . ARG 20 20 5184 1 . PHE 21 21 5184 1 . GLY 22 22 5184 1 . LYS 23 23 5184 1 . THR 24 24 5184 1 . ASN 25 25 5184 1 . GLY 26 26 5184 1 . ARG 27 27 5184 1 . CYS 28 28 5184 1 . VAL 29 29 5184 1 . ASN 30 30 5184 1 . GLY 31 31 5184 1 . PHE 32 32 5184 1 . CYS 33 33 5184 1 . ASP 34 34 5184 1 . CYS 35 35 5184 1 . PHE 36 36 5184 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 5184 _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 $BeKm . 34648 organism . 'Buthus eupeus' 'lesser Asian scorpion' . . Eukaryota Metazoa Buthus eupeus . . . . . . . . . . . . . venom . . . . . . . 5184 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 5184 _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 $BeKm . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . HB101 . . . . . . . . . . . . . . . . 5184 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5184 _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 'scorpion toxin BeKm' . . . 1 $BeKm . . 1.0 . . mM . . . . 5184 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 5184 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.5 0.2 n/a 5184 1 temperature 303 0.5 K 5184 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5184 _Software.ID 1 _Software.Name XEASY _Software.Version 1.2.11 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignments' 5184 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref-1 5184 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5184 _Software.ID 2 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 5184 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref-2 5184 2 stop_ save_ save_FANTOM _Software.Sf_category software _Software.Sf_framecode FANTOM _Software.Entry_ID 5184 _Software.ID 3 _Software.Name FANTOM _Software.Version 4 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'energy minimization' 5184 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref-3 5184 3 stop_ save_ save_MOLMOL _Software.Sf_category software _Software.Sf_framecode MOLMOL _Software.Entry_ID 5184 _Software.ID 4 _Software.Name MOLMOL _Software.Version 2.5.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID visualization 5184 4 'structure analysis' 5184 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 5 $ref-4 5184 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 5184 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _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 5184 _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 Varian UNITY . 600 . . . 5184 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 5184 _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 '1H COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5184 1 2 '1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5184 1 3 '1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5184 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 5184 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H COSY' _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 5184 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H 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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5184 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H 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_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5184 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5184 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5184 _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_reference _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 . 5184 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 ARG HA H 1 4.37 0.02 . 1 . . . . . . . . 5184 1 2 . 1 1 1 1 ARG HB2 H 1 1.90 0.02 . 1 . . . . . . . . 5184 1 3 . 1 1 1 1 ARG HB3 H 1 1.90 0.02 . 1 . . . . . . . . 5184 1 4 . 1 1 1 1 ARG HG2 H 1 1.64 0.02 . 1 . . . . . . . . 5184 1 5 . 1 1 1 1 ARG HG3 H 1 1.64 0.02 . 1 . . . . . . . . 5184 1 6 . 1 1 1 1 ARG HD2 H 1 3.06 0.02 . 1 . . . . . . . . 5184 1 7 . 1 1 1 1 ARG HD3 H 1 3.06 0.02 . 1 . . . . . . . . 5184 1 8 . 1 1 1 1 ARG HE H 1 7.09 0.02 . 1 . . . . . . . . 5184 1 9 . 1 1 2 2 PRO HA H 1 4.68 0.02 . 1 . . . . . . . . 5184 1 10 . 1 1 2 2 PRO HB2 H 1 1.90 0.02 . 1 . . . . . . . . 5184 1 11 . 1 1 2 2 PRO HB3 H 1 2.33 0.02 . 1 . . . . . . . . 5184 1 12 . 1 1 2 2 PRO HG2 H 1 1.98 0.02 . 1 . . . . . . . . 5184 1 13 . 1 1 2 2 PRO HG3 H 1 1.98 0.02 . 1 . . . . . . . . 5184 1 14 . 1 1 2 2 PRO HD2 H 1 3.58 0.02 . 1 . . . . . . . . 5184 1 15 . 1 1 2 2 PRO HD3 H 1 3.73 0.02 . 1 . . . . . . . . 5184 1 16 . 1 1 3 3 THR H H 1 7.72 0.02 . 1 . . . . . . . . 5184 1 17 . 1 1 3 3 THR HA H 1 4.69 0.02 . 1 . . . . . . . . 5184 1 18 . 1 1 3 3 THR HB H 1 4.26 0.02 . 1 . . . . . . . . 5184 1 19 . 1 1 3 3 THR HG21 H 1 0.87 0.02 . 1 . . . . . . . . 5184 1 20 . 1 1 3 3 THR HG22 H 1 0.87 0.02 . 1 . . . . . . . . 5184 1 21 . 1 1 3 3 THR HG23 H 1 0.87 0.02 . 1 . . . . . . . . 5184 1 22 . 1 1 4 4 ASP H H 1 8.33 0.02 . 1 . . . . . . . . 5184 1 23 . 1 1 4 4 ASP HA H 1 4.68 0.02 . 1 . . . . . . . . 5184 1 24 . 1 1 4 4 ASP HB2 H 1 2.99 0.02 . 1 . . . . . . . . 5184 1 25 . 1 1 4 4 ASP HB3 H 1 2.70 0.02 . 1 . . . . . . . . 5184 1 26 . 1 1 5 5 ILE H H 1 8.24 0.02 . 1 . . . . . . . . 5184 1 27 . 1 1 5 5 ILE HA H 1 4.12 0.02 . 1 . . . . . . . . 5184 1 28 . 1 1 5 5 ILE HB H 1 1.75 0.02 . 1 . . . . . . . . 5184 1 29 . 1 1 5 5 ILE HG21 H 1 0.93 0.02 . 1 . . . . . . . . 5184 1 30 . 1 1 5 5 ILE HG22 H 1 0.93 0.02 . 1 . . . . . . . . 5184 1 31 . 1 1 5 5 ILE HG23 H 1 0.93 0.02 . 1 . . . . . . . . 5184 1 32 . 1 1 5 5 ILE HG12 H 1 1.33 0.02 . 1 . . . . . . . . 5184 1 33 . 1 1 5 5 ILE HG13 H 1 1.65 0.02 . 1 . . . . . . . . 5184 1 34 . 1 1 5 5 ILE HD11 H 1 0.96 0.02 . 1 . . . . . . . . 5184 1 35 . 1 1 5 5 ILE HD12 H 1 0.96 0.02 . 1 . . . . . . . . 5184 1 36 . 1 1 5 5 ILE HD13 H 1 0.96 0.02 . 1 . . . . . . . . 5184 1 37 . 1 1 6 6 LYS H H 1 8.34 0.02 . 1 . . . . . . . . 5184 1 38 . 1 1 6 6 LYS HA H 1 4.41 0.02 . 1 . . . . . . . . 5184 1 39 . 1 1 6 6 LYS HB2 H 1 1.57 0.02 . 1 . . . . . . . . 5184 1 40 . 1 1 6 6 LYS HB3 H 1 1.57 0.02 . 1 . . . . . . . . 5184 1 41 . 1 1 6 6 LYS HG2 H 1 1.10 0.02 . 1 . . . . . . . . 5184 1 42 . 1 1 6 6 LYS HG3 H 1 1.10 0.02 . 1 . . . . . . . . 5184 1 43 . 1 1 6 6 LYS HD2 H 1 1.43 0.02 . 1 . . . . . . . . 5184 1 44 . 1 1 6 6 LYS HD3 H 1 1.43 0.02 . 1 . . . . . . . . 5184 1 45 . 1 1 7 7 CYS H H 1 8.00 0.02 . 1 . . . . . . . . 5184 1 46 . 1 1 7 7 CYS HA H 1 4.60 0.02 . 1 . . . . . . . . 5184 1 47 . 1 1 7 7 CYS HB2 H 1 2.95 0.02 . 1 . . . . . . . . 5184 1 48 . 1 1 7 7 CYS HB3 H 1 2.80 0.02 . 1 . . . . . . . . 5184 1 49 . 1 1 8 8 SER H H 1 9.29 0.02 . 1 . . . . . . . . 5184 1 50 . 1 1 8 8 SER HA H 1 4.54 0.02 . 1 . . . . . . . . 5184 1 51 . 1 1 8 8 SER HB2 H 1 3.75 0.02 . 1 . . . . . . . . 5184 1 52 . 1 1 8 8 SER HB3 H 1 3.87 0.02 . 1 . . . . . . . . 5184 1 53 . 1 1 9 9 GLU H H 1 7.66 0.02 . 1 . . . . . . . . 5184 1 54 . 1 1 9 9 GLU HA H 1 4.76 0.02 . 1 . . . . . . . . 5184 1 55 . 1 1 9 9 GLU HB2 H 1 1.31 0.02 . 1 . . . . . . . . 5184 1 56 . 1 1 9 9 GLU HB3 H 1 2.14 0.02 . 1 . . . . . . . . 5184 1 57 . 1 1 9 9 GLU HG2 H 1 2.41 0.02 . 1 . . . . . . . . 5184 1 58 . 1 1 9 9 GLU HG3 H 1 2.43 0.02 . 1 . . . . . . . . 5184 1 59 . 1 1 10 10 SER H H 1 9.33 0.02 . 1 . . . . . . . . 5184 1 60 . 1 1 10 10 SER HA H 1 3.91 0.02 . 1 . . . . . . . . 5184 1 61 . 1 1 10 10 SER HB2 H 1 4.18 0.02 . 1 . . . . . . . . 5184 1 62 . 1 1 10 10 SER HB3 H 1 4.02 0.02 . 1 . . . . . . . . 5184 1 63 . 1 1 11 11 TYR H H 1 8.35 0.02 . 1 . . . . . . . . 5184 1 64 . 1 1 11 11 TYR HA H 1 3.70 0.02 . 1 . . . . . . . . 5184 1 65 . 1 1 11 11 TYR HB2 H 1 3.13 0.02 . 1 . . . . . . . . 5184 1 66 . 1 1 11 11 TYR HB3 H 1 2.94 0.02 . 1 . . . . . . . . 5184 1 67 . 1 1 11 11 TYR HD1 H 1 7.06 0.02 . 1 . . . . . . . . 5184 1 68 . 1 1 11 11 TYR HD2 H 1 7.06 0.02 . 1 . . . . . . . . 5184 1 69 . 1 1 11 11 TYR HE1 H 1 6.81 0.02 . 1 . . . . . . . . 5184 1 70 . 1 1 11 11 TYR HE2 H 1 6.81 0.02 . 1 . . . . . . . . 5184 1 71 . 1 1 12 12 GLN H H 1 6.79 0.02 . 1 . . . . . . . . 5184 1 72 . 1 1 12 12 GLN HA H 1 3.93 0.02 . 1 . . . . . . . . 5184 1 73 . 1 1 12 12 GLN HB2 H 1 2.21 0.02 . 1 . . . . . . . . 5184 1 74 . 1 1 12 12 GLN HB3 H 1 2.01 0.02 . 1 . . . . . . . . 5184 1 75 . 1 1 12 12 GLN HG2 H 1 2.29 0.02 . 1 . . . . . . . . 5184 1 76 . 1 1 12 12 GLN HG3 H 1 1.47 0.02 . 1 . . . . . . . . 5184 1 77 . 1 1 12 12 GLN HE21 H 1 7.30 0.02 . 1 . . . . . . . . 5184 1 78 . 1 1 12 12 GLN HE22 H 1 6.83 0.02 . 1 . . . . . . . . 5184 1 79 . 1 1 13 13 CYS H H 1 7.84 0.02 . 1 . . . . . . . . 5184 1 80 . 1 1 13 13 CYS HA H 1 4.58 0.02 . 1 . . . . . . . . 5184 1 81 . 1 1 13 13 CYS HB2 H 1 2.61 0.02 . 1 . . . . . . . . 5184 1 82 . 1 1 13 13 CYS HB3 H 1 2.95 0.02 . 1 . . . . . . . . 5184 1 83 . 1 1 14 14 PHE H H 1 7.28 0.02 . 1 . . . . . . . . 5184 1 84 . 1 1 14 14 PHE HA H 1 4.32 0.02 . 1 . . . . . . . . 5184 1 85 . 1 1 14 14 PHE HB2 H 1 3.29 0.02 . 1 . . . . . . . . 5184 1 86 . 1 1 14 14 PHE HB3 H 1 3.36 0.02 . 1 . . . . . . . . 5184 1 87 . 1 1 14 14 PHE HD1 H 1 7.26 0.02 . 1 . . . . . . . . 5184 1 88 . 1 1 14 14 PHE HD2 H 1 7.26 0.02 . 1 . . . . . . . . 5184 1 89 . 1 1 14 14 PHE HE1 H 1 7.52 0.02 . 1 . . . . . . . . 5184 1 90 . 1 1 14 14 PHE HE2 H 1 7.52 0.02 . 1 . . . . . . . . 5184 1 91 . 1 1 14 14 PHE HZ H 1 7.42 0.02 . 1 . . . . . . . . 5184 1 92 . 1 1 15 15 PRO HA H 1 4.39 0.02 . 1 . . . . . . . . 5184 1 93 . 1 1 15 15 PRO HB2 H 1 1.99 0.02 . 1 . . . . . . . . 5184 1 94 . 1 1 15 15 PRO HB3 H 1 2.38 0.02 . 1 . . . . . . . . 5184 1 95 . 1 1 15 15 PRO HG2 H 1 2.13 0.02 . 1 . . . . . . . . 5184 1 96 . 1 1 15 15 PRO HG3 H 1 2.13 0.02 . 1 . . . . . . . . 5184 1 97 . 1 1 15 15 PRO HD2 H 1 3.86 0.02 . 1 . . . . . . . . 5184 1 98 . 1 1 15 15 PRO HD3 H 1 3.86 0.02 . 1 . . . . . . . . 5184 1 99 . 1 1 16 16 VAL H H 1 6.63 0.02 . 1 . . . . . . . . 5184 1 100 . 1 1 16 16 VAL HA H 1 4.11 0.02 . 1 . . . . . . . . 5184 1 101 . 1 1 16 16 VAL HB H 1 2.17 0.02 . 1 . . . . . . . . 5184 1 102 . 1 1 16 16 VAL HG11 H 1 1.09 0.02 . 1 . . . . . . . . 5184 1 103 . 1 1 16 16 VAL HG12 H 1 1.09 0.02 . 1 . . . . . . . . 5184 1 104 . 1 1 16 16 VAL HG13 H 1 1.09 0.02 . 1 . . . . . . . . 5184 1 105 . 1 1 16 16 VAL HG21 H 1 1.14 0.02 . 1 . . . . . . . . 5184 1 106 . 1 1 16 16 VAL HG22 H 1 1.14 0.02 . 1 . . . . . . . . 5184 1 107 . 1 1 16 16 VAL HG23 H 1 1.14 0.02 . 1 . . . . . . . . 5184 1 108 . 1 1 17 17 CYS H H 1 8.46 0.02 . 1 . . . . . . . . 5184 1 109 . 1 1 17 17 CYS HA H 1 4.76 0.02 . 1 . . . . . . . . 5184 1 110 . 1 1 17 17 CYS HB2 H 1 2.75 0.02 . 1 . . . . . . . . 5184 1 111 . 1 1 17 17 CYS HB3 H 1 2.86 0.02 . 1 . . . . . . . . 5184 1 112 . 1 1 18 18 LYS H H 1 7.66 0.02 . 1 . . . . . . . . 5184 1 113 . 1 1 18 18 LYS HA H 1 4.24 0.02 . 1 . . . . . . . . 5184 1 114 . 1 1 18 18 LYS HB2 H 1 1.83 0.02 . 1 . . . . . . . . 5184 1 115 . 1 1 18 18 LYS HB3 H 1 1.83 0.02 . 1 . . . . . . . . 5184 1 116 . 1 1 18 18 LYS HG2 H 1 1.28 0.02 . 1 . . . . . . . . 5184 1 117 . 1 1 18 18 LYS HG3 H 1 1.35 0.02 . 1 . . . . . . . . 5184 1 118 . 1 1 18 18 LYS HD2 H 1 1.53 0.02 . 1 . . . . . . . . 5184 1 119 . 1 1 18 18 LYS HD3 H 1 1.53 0.02 . 1 . . . . . . . . 5184 1 120 . 1 1 19 19 SER H H 1 8.35 0.02 . 1 . . . . . . . . 5184 1 121 . 1 1 19 19 SER HA H 1 4.18 0.02 . 1 . . . . . . . . 5184 1 122 . 1 1 19 19 SER HB2 H 1 3.98 0.02 . 1 . . . . . . . . 5184 1 123 . 1 1 19 19 SER HB3 H 1 3.98 0.02 . 1 . . . . . . . . 5184 1 124 . 1 1 20 20 ARG H H 1 8.44 0.02 . 1 . . . . . . . . 5184 1 125 . 1 1 20 20 ARG HA H 1 4.19 0.02 . 1 . . . . . . . . 5184 1 126 . 1 1 20 20 ARG HB2 H 1 1.15 0.02 . 1 . . . . . . . . 5184 1 127 . 1 1 20 20 ARG HB3 H 1 1.53 0.02 . 1 . . . . . . . . 5184 1 128 . 1 1 20 20 ARG HG2 H 1 1.38 0.02 . 1 . . . . . . . . 5184 1 129 . 1 1 20 20 ARG HG3 H 1 1.05 0.02 . 1 . . . . . . . . 5184 1 130 . 1 1 20 20 ARG HD2 H 1 2.92 0.02 . 1 . . . . . . . . 5184 1 131 . 1 1 20 20 ARG HD3 H 1 2.92 0.02 . 1 . . . . . . . . 5184 1 132 . 1 1 20 20 ARG HE H 1 7.08 0.02 . 1 . . . . . . . . 5184 1 133 . 1 1 21 21 PHE H H 1 6.94 0.02 . 1 . . . . . . . . 5184 1 134 . 1 1 21 21 PHE HA H 1 4.92 0.02 . 1 . . . . . . . . 5184 1 135 . 1 1 21 21 PHE HB2 H 1 3.06 0.02 . 1 . . . . . . . . 5184 1 136 . 1 1 21 21 PHE HB3 H 1 3.44 0.02 . 1 . . . . . . . . 5184 1 137 . 1 1 21 21 PHE HD1 H 1 7.40 0.02 . 1 . . . . . . . . 5184 1 138 . 1 1 21 21 PHE HD2 H 1 7.40 0.02 . 1 . . . . . . . . 5184 1 139 . 1 1 21 21 PHE HE1 H 1 7.26 0.02 . 1 . . . . . . . . 5184 1 140 . 1 1 21 21 PHE HE2 H 1 7.26 0.02 . 1 . . . . . . . . 5184 1 141 . 1 1 21 21 PHE HZ H 1 7.35 0.02 . 1 . . . . . . . . 5184 1 142 . 1 1 22 22 GLY H H 1 7.69 0.02 . 1 . . . . . . . . 5184 1 143 . 1 1 22 22 GLY HA2 H 1 4.02 0.02 . 1 . . . . . . . . 5184 1 144 . 1 1 22 22 GLY HA3 H 1 4.02 0.02 . 1 . . . . . . . . 5184 1 145 . 1 1 23 23 LYS H H 1 7.79 0.02 . 1 . . . . . . . . 5184 1 146 . 1 1 23 23 LYS HA H 1 4.72 0.02 . 1 . . . . . . . . 5184 1 147 . 1 1 23 23 LYS HB2 H 1 1.38 0.02 . 1 . . . . . . . . 5184 1 148 . 1 1 23 23 LYS HB3 H 1 2.09 0.02 . 1 . . . . . . . . 5184 1 149 . 1 1 23 23 LYS HG2 H 1 1.13 0.02 . 1 . . . . . . . . 5184 1 150 . 1 1 23 23 LYS HG3 H 1 1.41 0.02 . 1 . . . . . . . . 5184 1 151 . 1 1 23 23 LYS HD2 H 1 1.64 0.02 . 1 . . . . . . . . 5184 1 152 . 1 1 23 23 LYS HD3 H 1 1.64 0.02 . 1 . . . . . . . . 5184 1 153 . 1 1 23 23 LYS HE2 H 1 2.98 0.02 . 1 . . . . . . . . 5184 1 154 . 1 1 23 23 LYS HE3 H 1 2.98 0.02 . 1 . . . . . . . . 5184 1 155 . 1 1 24 24 THR H H 1 8.46 0.02 . 1 . . . . . . . . 5184 1 156 . 1 1 24 24 THR HA H 1 4.05 0.02 . 1 . . . . . . . . 5184 1 157 . 1 1 24 24 THR HB H 1 4.30 0.02 . 1 . . . . . . . . 5184 1 158 . 1 1 24 24 THR HG21 H 1 1.13 0.02 . 1 . . . . . . . . 5184 1 159 . 1 1 24 24 THR HG22 H 1 1.13 0.02 . 1 . . . . . . . . 5184 1 160 . 1 1 24 24 THR HG23 H 1 1.13 0.02 . 1 . . . . . . . . 5184 1 161 . 1 1 25 25 ASN H H 1 7.80 0.02 . 1 . . . . . . . . 5184 1 162 . 1 1 25 25 ASN HA H 1 4.67 0.02 . 1 . . . . . . . . 5184 1 163 . 1 1 25 25 ASN HB2 H 1 1.64 0.02 . 1 . . . . . . . . 5184 1 164 . 1 1 25 25 ASN HB3 H 1 1.68 0.02 . 1 . . . . . . . . 5184 1 165 . 1 1 25 25 ASN HD21 H 1 7.36 0.02 . 1 . . . . . . . . 5184 1 166 . 1 1 25 25 ASN HD22 H 1 6.81 0.02 . 1 . . . . . . . . 5184 1 167 . 1 1 26 26 GLY H H 1 7.08 0.02 . 1 . . . . . . . . 5184 1 168 . 1 1 26 26 GLY HA2 H 1 5.01 0.02 . 1 . . . . . . . . 5184 1 169 . 1 1 26 26 GLY HA3 H 1 3.31 0.02 . 1 . . . . . . . . 5184 1 170 . 1 1 27 27 ARG H H 1 8.77 0.02 . 1 . . . . . . . . 5184 1 171 . 1 1 27 27 ARG HA H 1 4.64 0.02 . 1 . . . . . . . . 5184 1 172 . 1 1 27 27 ARG HB2 H 1 1.86 0.02 . 1 . . . . . . . . 5184 1 173 . 1 1 27 27 ARG HB3 H 1 1.86 0.02 . 1 . . . . . . . . 5184 1 174 . 1 1 27 27 ARG HG2 H 1 1.62 0.02 . 1 . . . . . . . . 5184 1 175 . 1 1 27 27 ARG HG3 H 1 1.66 0.02 . 1 . . . . . . . . 5184 1 176 . 1 1 27 27 ARG HD2 H 1 3.14 0.02 . 1 . . . . . . . . 5184 1 177 . 1 1 27 27 ARG HD3 H 1 3.14 0.02 . 1 . . . . . . . . 5184 1 178 . 1 1 27 27 ARG HE H 1 7.18 0.02 . 1 . . . . . . . . 5184 1 179 . 1 1 28 28 CYS H H 1 8.89 0.02 . 1 . . . . . . . . 5184 1 180 . 1 1 28 28 CYS HA H 1 4.80 0.02 . 1 . . . . . . . . 5184 1 181 . 1 1 28 28 CYS HB2 H 1 2.26 0.02 . 1 . . . . . . . . 5184 1 182 . 1 1 28 28 CYS HB3 H 1 2.78 0.02 . 1 . . . . . . . . 5184 1 183 . 1 1 29 29 VAL H H 1 9.07 0.02 . 1 . . . . . . . . 5184 1 184 . 1 1 29 29 VAL HA H 1 4.24 0.02 . 1 . . . . . . . . 5184 1 185 . 1 1 29 29 VAL HB H 1 2.03 0.02 . 1 . . . . . . . . 5184 1 186 . 1 1 29 29 VAL HG11 H 1 0.91 0.02 . 1 . . . . . . . . 5184 1 187 . 1 1 29 29 VAL HG12 H 1 0.91 0.02 . 1 . . . . . . . . 5184 1 188 . 1 1 29 29 VAL HG13 H 1 0.91 0.02 . 1 . . . . . . . . 5184 1 189 . 1 1 29 29 VAL HG21 H 1 0.87 0.02 . 1 . . . . . . . . 5184 1 190 . 1 1 29 29 VAL HG22 H 1 0.87 0.02 . 1 . . . . . . . . 5184 1 191 . 1 1 29 29 VAL HG23 H 1 0.87 0.02 . 1 . . . . . . . . 5184 1 192 . 1 1 30 30 ASN H H 1 9.35 0.02 . 1 . . . . . . . . 5184 1 193 . 1 1 30 30 ASN HA H 1 4.33 0.02 . 1 . . . . . . . . 5184 1 194 . 1 1 30 30 ASN HB2 H 1 2.87 0.02 . 1 . . . . . . . . 5184 1 195 . 1 1 30 30 ASN HB3 H 1 3.16 0.02 . 1 . . . . . . . . 5184 1 196 . 1 1 30 30 ASN HD21 H 1 7.65 0.02 . 1 . . . . . . . . 5184 1 197 . 1 1 30 30 ASN HD22 H 1 6.89 0.02 . 1 . . . . . . . . 5184 1 198 . 1 1 31 31 GLY H H 1 7.94 0.02 . 1 . . . . . . . . 5184 1 199 . 1 1 31 31 GLY HA2 H 1 3.75 0.02 . 1 . . . . . . . . 5184 1 200 . 1 1 31 31 GLY HA3 H 1 3.86 0.02 . 1 . . . . . . . . 5184 1 201 . 1 1 32 32 PHE H H 1 7.67 0.02 . 1 . . . . . . . . 5184 1 202 . 1 1 32 32 PHE HA H 1 5.45 0.02 . 1 . . . . . . . . 5184 1 203 . 1 1 32 32 PHE HB2 H 1 2.68 0.02 . 1 . . . . . . . . 5184 1 204 . 1 1 32 32 PHE HB3 H 1 3.20 0.02 . 1 . . . . . . . . 5184 1 205 . 1 1 32 32 PHE HD1 H 1 7.06 0.02 . 1 . . . . . . . . 5184 1 206 . 1 1 32 32 PHE HD2 H 1 7.06 0.02 . 1 . . . . . . . . 5184 1 207 . 1 1 32 32 PHE HE1 H 1 7.27 0.02 . 1 . . . . . . . . 5184 1 208 . 1 1 32 32 PHE HE2 H 1 7.27 0.02 . 1 . . . . . . . . 5184 1 209 . 1 1 32 32 PHE HZ H 1 7.25 0.02 . 1 . . . . . . . . 5184 1 210 . 1 1 33 33 CYS H H 1 9.03 0.02 . 1 . . . . . . . . 5184 1 211 . 1 1 33 33 CYS HA H 1 4.92 0.02 . 1 . . . . . . . . 5184 1 212 . 1 1 33 33 CYS HB2 H 1 2.76 0.02 . 1 . . . . . . . . 5184 1 213 . 1 1 33 33 CYS HB3 H 1 2.56 0.02 . 1 . . . . . . . . 5184 1 214 . 1 1 34 34 ASP H H 1 9.65 0.02 . 1 . . . . . . . . 5184 1 215 . 1 1 34 34 ASP HA H 1 5.13 0.02 . 1 . . . . . . . . 5184 1 216 . 1 1 34 34 ASP HB2 H 1 2.56 0.02 . 1 . . . . . . . . 5184 1 217 . 1 1 34 34 ASP HB3 H 1 2.85 0.02 . 1 . . . . . . . . 5184 1 218 . 1 1 35 35 CYS H H 1 8.06 0.02 . 1 . . . . . . . . 5184 1 219 . 1 1 35 35 CYS HA H 1 5.49 0.02 . 1 . . . . . . . . 5184 1 220 . 1 1 35 35 CYS HB2 H 1 2.35 0.02 . 1 . . . . . . . . 5184 1 221 . 1 1 35 35 CYS HB3 H 1 2.86 0.02 . 1 . . . . . . . . 5184 1 222 . 1 1 36 36 PHE H H 1 8.25 0.02 . 1 . . . . . . . . 5184 1 223 . 1 1 36 36 PHE HA H 1 4.53 0.02 . 1 . . . . . . . . 5184 1 224 . 1 1 36 36 PHE HB2 H 1 3.06 0.02 . 1 . . . . . . . . 5184 1 225 . 1 1 36 36 PHE HB3 H 1 2.94 0.02 . 1 . . . . . . . . 5184 1 226 . 1 1 36 36 PHE HD1 H 1 7.00 0.02 . 1 . . . . . . . . 5184 1 227 . 1 1 36 36 PHE HD2 H 1 7.00 0.02 . 1 . . . . . . . . 5184 1 228 . 1 1 36 36 PHE HE1 H 1 7.02 0.02 . 1 . . . . . . . . 5184 1 229 . 1 1 36 36 PHE HE2 H 1 7.02 0.02 . 1 . . . . . . . . 5184 1 230 . 1 1 36 36 PHE HZ H 1 7.09 0.02 . 1 . . . . . . . . 5184 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 5184 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5184 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 THR H . . . . 1 1 3 3 THR HA . . . 9.5 . . 1.0 . . . . . . . . . . . 5184 1 2 3JHNHA . 1 1 4 4 ASP H . . . . 1 1 4 4 ASP HA . . . 8.5 . . 1.0 . . . . . . . . . . . 5184 1 3 3JHNHA . 1 1 5 5 ILE H . . . . 1 1 5 5 ILE HA . . . 7.5 . . 1.0 . . . . . . . . . . . 5184 1 4 3JHNHA . 1 1 6 6 LYS H . . . . 1 1 6 6 LYS HA . . . 5.0 . . 1.0 . . . . . . . . . . . 5184 1 5 3JHNHA . 1 1 7 7 CYS H . . . . 1 1 7 7 CYS HA . . . 8.0 . . 1.0 . . . . . . . . . . . 5184 1 6 3JHNHA . 1 1 8 8 SER H . . . . 1 1 8 8 SER HA . . . 8.3 . . 1.0 . . . . . . . . . . . 5184 1 7 3JHNHA . 1 1 9 9 GLU H . . . . 1 1 9 9 GLU HA . . . 5.5 . . 1.0 . . . . . . . . . . . 5184 1 8 3JHNHA . 1 1 10 10 SER H . . . . 1 1 10 10 SER HA . . . 5.0 . . 1.0 . . . . . . . . . . . 5184 1 9 3JHNHA . 1 1 11 11 TYR H . . . . 1 1 11 11 TYR HA . . . 4.0 . . 1.0 . . . . . . . . . . . 5184 1 10 3JHNHA . 1 1 12 12 GLN H . . . . 1 1 12 12 GLN HA . . . 6.0 . . 1.0 . . . . . . . . . . . 5184 1 11 3JHNHA . 1 1 13 13 CYS H . . . . 1 1 13 13 CYS HA . . . 6.5 . . 1.0 . . . . . . . . . . . 5184 1 12 3JHNHA . 1 1 14 14 PHE H . . . . 1 1 14 14 PHE HA . . . 4.0 . . 1.0 . . . . . . . . . . . 5184 1 13 3JHNHA . 1 1 16 16 VAL H . . . . 1 1 16 16 VAL HA . . . 5.0 . . 1.0 . . . . . . . . . . . 5184 1 14 3JHNHA . 1 1 17 17 CYS H . . . . 1 1 17 17 CYS HA . . . 4.5 . . 1.0 . . . . . . . . . . . 5184 1 15 3JHNHA . 1 1 18 18 LYS H . . . . 1 1 18 18 LYS HA . . . 4.0 . . 1.0 . . . . . . . . . . . 5184 1 16 3JHNHA . 1 1 19 19 SER H . . . . 1 1 19 19 SER HA . . . 5.5 . . 1.0 . . . . . . . . . . . 5184 1 17 3JHNHA . 1 1 20 20 ARG H . . . . 1 1 20 20 ARG HA . . . 7.5 . . 1.0 . . . . . . . . . . . 5184 1 18 3JHNHA . 1 1 21 21 PHE H . . . . 1 1 21 21 PHE HA . . . 7.5 . . 1.0 . . . . . . . . . . . 5184 1 19 3JHNHA . 1 1 23 23 LYS H . . . . 1 1 23 23 LYS HA . . . 8.0 . . 1.0 . . . . . . . . . . . 5184 1 20 3JHNHA . 1 1 24 24 THR H . . . . 1 1 24 24 THR HA . . . 8.5 . . 1.0 . . . . . . . . . . . 5184 1 21 3JHNHA . 1 1 25 25 ASN H . . . . 1 1 25 25 ASN HA . . . 7.5 . . 1.0 . . . . . . . . . . . 5184 1 22 3JHNHA . 1 1 27 27 ARG H . . . . 1 1 27 27 ARG HA . . . 8.8 . . 1.0 . . . . . . . . . . . 5184 1 23 3JHNHA . 1 1 28 28 CYS H . . . . 1 1 28 28 CYS HA . . . 8.2 . . 1.0 . . . . . . . . . . . 5184 1 24 3JHNHA . 1 1 29 29 VAL H . . . . 1 1 29 29 VAL HA . . . 10.4 . . 1.0 . . . . . . . . . . . 5184 1 25 3JHNHA . 1 1 30 30 ASN H . . . . 1 1 30 30 ASN HA . . . 6.5 . . 1.0 . . . . . . . . . . . 5184 1 26 3JHNHA . 1 1 32 32 PHE H . . . . 1 1 32 32 PHE HA . . . 10.5 . . 1.0 . . . . . . . . . . . 5184 1 27 3JHNHA . 1 1 33 33 CYS H . . . . 1 1 33 33 CYS HA . . . 4.5 . . 1.0 . . . . . . . . . . . 5184 1 28 3JHNHA . 1 1 34 34 ASP H . . . . 1 1 34 34 ASP HA . . . 9.0 . . 1.0 . . . . . . . . . . . 5184 1 29 3JHNHA . 1 1 35 35 CYS H . . . . 1 1 35 35 CYS HA . . . 10.0 . . 1.0 . . . . . . . . . . . 5184 1 30 3JHNHA . 1 1 36 36 PHE H . . . . 1 1 36 36 PHE HA . . . 7.0 . . 1.0 . . . . . . . . . . . 5184 1 stop_ save_