data_4853 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4853 _Entry.Title ; 1H Chemical Shift Assignment for the Major Conformer in Solution of the Alpha-like Scorpion Toxin LqhIII ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-10-11 _Entry.Accession_date 2000-10-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 I. Krimm . . . 4853 2 X. Trivelli . . . 4853 3 J. Lancelin . M. . 4853 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4853 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 406 4853 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 . . . 2008-07-17 . update BMRB 'Updating non-standard residue' 4853 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4853 _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 ; A Cis-trans Isomerism of a Non-prolyl Peptide Bond in Lqh III Alpha-like Scorpion Toxin Revealed by Solution NMR ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. 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 I. Krimm . . . 4853 1 2 X. Trivelli . . . 4853 1 3 J. Lancelin . M. . 4853 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'alpha-like toxin' 4853 1 'scorpion toxin' 4853 1 'sodium channel inhibitor' 4853 1 'non-proline cis peptide bond' 4853 1 'cis-trans isomerism' 4853 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4853 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Pons, J.L., Malliavin, T.E. and Delsuc, M.A., 1996. Gifa V4 : a complete package for NMR data-set processing. J. Biomol. NMR, 8, 445-452. ; _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 4853 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9917409 _Citation.Full_citation ; Krimm, I. et al (1999) NMR Structures and Activity of a Novel Alpha-Like Toxin from the Scorpion Leiurus quinquestriatus hebraeus. J. Mol. Biol., 285: 1749-1763. ; _Citation.Title 'NMR structures and activity of a novel alpha-like toxin from the scorpion Leiurus quinquestriatus hebraeus.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 285 _Citation.Journal_issue 4 _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 1749 _Citation.Page_last 1763 _Citation.Year 1999 _Citation.Details ; NMR structures of a new toxin from the scorpion Leiurus quinquestriatus hebraeus (Lqh III) have been investigated in conjunction with its pharmacological properties. This toxin is proposed to belong to a new group of scorpion toxins, the alpha-like toxins that target voltage-gated sodium channels with specific properties compared with the classical alpha-scorpion toxins. Electrophysiological analysis showed that Lqh III inhibits a sodium current inactivation in the cockroach axon, but induces in addition a resting depolarization due to a slowly decaying tail current atypical to other alpha-toxin action. Binding studies indicated that radiolabeled Lqh III binds with a high degree of affinity (Ki=2.2 nM) on cockroach sodium channels and that the alpha-toxin from L quinquestriatus hebraeus highly active on insects (LqhalphaIT) and alpha-like toxins compete at low concentration for its receptor binding site, suggesting that the alpha-like toxin receptor site is partially overlapping with the receptor site 3. Conversely, in rat brain, Lqh III competes for binding of the most potent anti-mammal alpha-toxin from Androctonus australis Hector venom (AaH II) only at very high concentration.The NMR structures were used for the scrutiny of the similarities and differences with representative scorpion alpha-toxins targeting the voltage-gated sodium channels of either mammals or insects. Three turn regions involved in the functional binding site of the anti-insect LqhalphaIT toxin reveal significant differences in the Lqh III structure. The electrostatic charge distribution in the Lqh III toxin is also surprisingly different when compared with the anti-mammal alpha-toxin AaH II. Similarities in the electrostatic charge distribution are, however, recognized between alpha-toxins highly active on insects and the alpha-like toxin Lqh III. This affords additional important elements to the definition of the new alpha-like group of scorpion toxins and the mammal versus insect scorpion toxin selectivities. ; 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 I. Krimm I. . . 4853 3 2 N. Gilles N. . . 4853 3 3 P. Sautire P. . . 4853 3 4 M. Stankiewicz M. . . 4853 3 5 M. Pelhate M. . . 4853 3 6 D. Gordon D. . . 4853 3 7 'J. M.' Lancelin J. M. . 4853 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_LqhIII _Assembly.Sf_category assembly _Assembly.Sf_framecode system_LqhIII _Assembly.Entry_ID 4853 _Assembly.ID 1 _Assembly.Name 'LQH III ALPHA-LIKE TOXIN' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state '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 momomer 4853 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 LqhIII 1 $LqhIII . . . native . . . . . 4853 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1FH3 . 'A Chain A, Nmr Structures Of Lqh Iii Alpha-Like Scorpion Toxin From Leiurus Quinquestriatus Corresponding To The Major Conformer In Solution' . . . . 4853 1 . PDB 1BMR . 'Alpha-Like Toxin Lqh Iii From Scorpion Leiurus Quinquestriatus Hebraeus, Nmr, 25 Structures' . . . . 4853 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'LQH III ALPHA-LIKE TOXIN' system 4853 1 LqhIII abbreviation 4853 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Neurotoxin with binding properties to voltage-gated sodium channels' 4853 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LqhIII _Entity.Sf_category entity _Entity.Sf_framecode LqhIII _Entity.Entry_ID 4853 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'LQH III ALPHA-LIKE TOXIN' _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 ; VRDGYIAQPENCVYHCFPGS SGCDTLCKEKGGTSGHCGFK VGHGLACWCNALPDNVGIIV EGEKCHSX ; _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 68 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The molecule is characterized by a mixture of cis (major form) and trans (minor form) Pro9-Glu10 peptide bond in slow exchange on the NMR chemical shift time scale. ; _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 1BMR . "Alpha-Like Toxin Lqh Iii From Scorpion Leiurus Quinquestriatus Hebraeus, Nmr, 25 Structures" . . . . . 98.51 68 100.00 100.00 1.01e-39 . . . . 4853 1 2 no PDB 1FH3 . "Nmr Structures Of Lqh Iii Alpha-Like Scorpion Toxin From Leiurus Quinquestriatus Corresponding To The Major Conformer In Soluti" . . . . . 98.51 68 100.00 100.00 1.01e-39 . . . . 4853 1 3 no SP P56678 . "RecName: Full=Alpha-like toxin Lqh3; AltName: Full=Lqh III; Short=LqhIII [Leiurus quinquestriatus hebraeus]" . . . . . 98.51 67 100.00 100.00 9.81e-40 . . . . 4853 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'LQH III ALPHA-LIKE TOXIN' common 4853 1 LqhIII abbreviation 4853 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 . VAL . 4853 1 2 . ARG . 4853 1 3 . ASP . 4853 1 4 . GLY . 4853 1 5 . TYR . 4853 1 6 . ILE . 4853 1 7 . ALA . 4853 1 8 . GLN . 4853 1 9 . PRO . 4853 1 10 . GLU . 4853 1 11 . ASN . 4853 1 12 . CYS . 4853 1 13 . VAL . 4853 1 14 . TYR . 4853 1 15 . HIS . 4853 1 16 . CYS . 4853 1 17 . PHE . 4853 1 18 . PRO . 4853 1 19 . GLY . 4853 1 20 . SER . 4853 1 21 . SER . 4853 1 22 . GLY . 4853 1 23 . CYS . 4853 1 24 . ASP . 4853 1 25 . THR . 4853 1 26 . LEU . 4853 1 27 . CYS . 4853 1 28 . LYS . 4853 1 29 . GLU . 4853 1 30 . LYS . 4853 1 31 . GLY . 4853 1 32 . GLY . 4853 1 33 . THR . 4853 1 34 . SER . 4853 1 35 . GLY . 4853 1 36 . HIS . 4853 1 37 . CYS . 4853 1 38 . GLY . 4853 1 39 . PHE . 4853 1 40 . LYS . 4853 1 41 . VAL . 4853 1 42 . GLY . 4853 1 43 . HIS . 4853 1 44 . GLY . 4853 1 45 . LEU . 4853 1 46 . ALA . 4853 1 47 . CYS . 4853 1 48 . TRP . 4853 1 49 . CYS . 4853 1 50 . ASN . 4853 1 51 . ALA . 4853 1 52 . LEU . 4853 1 53 . PRO . 4853 1 54 . ASP . 4853 1 55 . ASN . 4853 1 56 . VAL . 4853 1 57 . GLY . 4853 1 58 . ILE . 4853 1 59 . ILE . 4853 1 60 . VAL . 4853 1 61 . GLU . 4853 1 62 . GLY . 4853 1 63 . GLU . 4853 1 64 . LYS . 4853 1 65 . CYS . 4853 1 66 . HIS . 4853 1 67 . SER . 4853 1 68 . NH2 . 4853 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 . VAL 1 1 4853 1 . ARG 2 2 4853 1 . ASP 3 3 4853 1 . GLY 4 4 4853 1 . TYR 5 5 4853 1 . ILE 6 6 4853 1 . ALA 7 7 4853 1 . GLN 8 8 4853 1 . PRO 9 9 4853 1 . GLU 10 10 4853 1 . ASN 11 11 4853 1 . CYS 12 12 4853 1 . VAL 13 13 4853 1 . TYR 14 14 4853 1 . HIS 15 15 4853 1 . CYS 16 16 4853 1 . PHE 17 17 4853 1 . PRO 18 18 4853 1 . GLY 19 19 4853 1 . SER 20 20 4853 1 . SER 21 21 4853 1 . GLY 22 22 4853 1 . CYS 23 23 4853 1 . ASP 24 24 4853 1 . THR 25 25 4853 1 . LEU 26 26 4853 1 . CYS 27 27 4853 1 . LYS 28 28 4853 1 . GLU 29 29 4853 1 . LYS 30 30 4853 1 . GLY 31 31 4853 1 . GLY 32 32 4853 1 . THR 33 33 4853 1 . SER 34 34 4853 1 . GLY 35 35 4853 1 . HIS 36 36 4853 1 . CYS 37 37 4853 1 . GLY 38 38 4853 1 . PHE 39 39 4853 1 . LYS 40 40 4853 1 . VAL 41 41 4853 1 . GLY 42 42 4853 1 . HIS 43 43 4853 1 . GLY 44 44 4853 1 . LEU 45 45 4853 1 . ALA 46 46 4853 1 . CYS 47 47 4853 1 . TRP 48 48 4853 1 . CYS 49 49 4853 1 . ASN 50 50 4853 1 . ALA 51 51 4853 1 . LEU 52 52 4853 1 . PRO 53 53 4853 1 . ASP 54 54 4853 1 . ASN 55 55 4853 1 . VAL 56 56 4853 1 . GLY 57 57 4853 1 . ILE 58 58 4853 1 . ILE 59 59 4853 1 . VAL 60 60 4853 1 . GLU 61 61 4853 1 . GLY 62 62 4853 1 . GLU 63 63 4853 1 . LYS 64 64 4853 1 . CYS 65 65 4853 1 . HIS 66 66 4853 1 . SER 67 67 4853 1 . NH2 68 68 4853 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 4853 _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 $LqhIII . 6884 organism . 'Leiurus quinquestriatus' 'Hebraeus yellow scorpion' . . Eukaryota Metazoa Leiurus quinquestriatus . . . . . . . . . . . . . . . . . . . . . 4853 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 4853 _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 $LqhIII . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4853 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 4853 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _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 . _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 14 16:09:34 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 N SMILES ACDLabs 10.04 4853 NH2 InChI=1/H3N/h1H3 InChI InChI 1.02b 4853 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 4853 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 4853 NH2 [NH2] SMILES CACTVS 3.341 4853 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4853 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 4853 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 4853 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4853 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 4853 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 4853 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 4853 NH2 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 HN1 no N 1 . 4853 NH2 2 . SING N HN2 no N 2 . 4853 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4853 _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 'LQH III ALPHA-LIKE TOXIN' . . . 1 $LqhIII . . 2 . . mM . . . . 4853 1 2 phosphate . . . . . . . 100 . . mM . . . . 4853 1 3 H2O . . . . . . . 90 . . % . . . . 4853 1 4 D2O . . . . . . . 10 . . % . . . . 4853 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4853 _Sample.ID 2 _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 'LQH III ALPHA-LIKE TOXIN' . . . 1 $LqhIII . . 2 . . mM . . . . 4853 2 2 phosphate . . . . . . . 100 . . mM . . . . 4853 2 3 D2O . . . . . . . 100 . . % . . . . 4853 2 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 4853 _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 5.8 0.1 n/a 4853 1 temperature 311 0.1 K 4853 1 pressure 1 . atm 4853 1 stop_ save_ ############################ # Computer software used # ############################ save_GIFA _Software.Sf_category software _Software.Sf_framecode GIFA _Software.Entry_ID 4853 _Software.ID 1 _Software.Name GIFA _Software.Version 4.2 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4853 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4853 1 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4853 _Software.ID 2 _Software.Name XWINNMR _Software.Version NA _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 4853 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4853 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 4853 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4853 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance DRX' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4853 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance DRX' . 500 . . . 4853 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 4853 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . 1 $NMR_applied_experiment . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4853 1 2 '2D TOCSY' . 1 $NMR_applied_experiment . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4853 1 3 DQF-COSY . 1 $NMR_applied_experiment . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4853 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 4853 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 $spectrometer_1 _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 4853 _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 H2O protons . . . . ppm 4.649 internal direct . internal cylindrical parallel_to_Bo . . temperature . . . 4853 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 4853 _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 'The chemical shifts listed concern the major conformer in solution' _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 . 4853 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 VAL HA H 1 4.24 0.01 . 1 . . . . . . . . 4853 1 2 . 1 1 1 1 VAL HB H 1 1.73 0.01 . 1 . . . . . . . . 4853 1 3 . 1 1 1 1 VAL HG11 H 1 0.89 0.01 . 1 . . . . . . . . 4853 1 4 . 1 1 1 1 VAL HG12 H 1 0.89 0.01 . 1 . . . . . . . . 4853 1 5 . 1 1 1 1 VAL HG13 H 1 0.89 0.01 . 1 . . . . . . . . 4853 1 6 . 1 1 1 1 VAL HG21 H 1 0.83 0.01 . 1 . . . . . . . . 4853 1 7 . 1 1 1 1 VAL HG22 H 1 0.83 0.01 . 1 . . . . . . . . 4853 1 8 . 1 1 1 1 VAL HG23 H 1 0.83 0.01 . 1 . . . . . . . . 4853 1 9 . 1 1 2 2 ARG H H 1 8.99 0.01 . 1 . . . . . . . . 4853 1 10 . 1 1 2 2 ARG HA H 1 4.67 0.01 . 1 . . . . . . . . 4853 1 11 . 1 1 2 2 ARG HB2 H 1 1.80 0.01 . 1 . . . . . . . . 4853 1 12 . 1 1 2 2 ARG HB3 H 1 1.80 0.01 . 1 . . . . . . . . 4853 1 13 . 1 1 2 2 ARG HG2 H 1 1.48 0.01 . 1 . . . . . . . . 4853 1 14 . 1 1 2 2 ARG HG3 H 1 1.48 0.01 . 1 . . . . . . . . 4853 1 15 . 1 1 2 2 ARG HD2 H 1 3.10 0.01 . 2 . . . . . . . . 4853 1 16 . 1 1 2 2 ARG HD3 H 1 3.02 0.01 . 2 . . . . . . . . 4853 1 17 . 1 1 2 2 ARG HE H 1 7.64 0.01 . 1 . . . . . . . . 4853 1 18 . 1 1 3 3 ASP H H 1 8.07 0.01 . 1 . . . . . . . . 4853 1 19 . 1 1 3 3 ASP HA H 1 5.11 0.01 . 1 . . . . . . . . 4853 1 20 . 1 1 3 3 ASP HB2 H 1 2.85 0.01 . 1 . . . . . . . . 4853 1 21 . 1 1 3 3 ASP HB3 H 1 2.56 0.01 . 1 . . . . . . . . 4853 1 22 . 1 1 4 4 GLY H H 1 7.54 0.01 . 1 . . . . . . . . 4853 1 23 . 1 1 4 4 GLY HA2 H 1 3.55 0.01 . 1 . . . . . . . . 4853 1 24 . 1 1 4 4 GLY HA3 H 1 3.55 0.01 . 1 . . . . . . . . 4853 1 25 . 1 1 5 5 TYR H H 1 8.21 0.01 . 1 . . . . . . . . 4853 1 26 . 1 1 5 5 TYR HA H 1 4.96 0.01 . 1 . . . . . . . . 4853 1 27 . 1 1 5 5 TYR HB2 H 1 2.80 0.01 . 1 . . . . . . . . 4853 1 28 . 1 1 5 5 TYR HB3 H 1 2.56 0.01 . 1 . . . . . . . . 4853 1 29 . 1 1 5 5 TYR HD1 H 1 7.20 0.01 . 1 . . . . . . . . 4853 1 30 . 1 1 5 5 TYR HD2 H 1 7.20 0.01 . 1 . . . . . . . . 4853 1 31 . 1 1 5 5 TYR HE1 H 1 7.00 0.01 . 1 . . . . . . . . 4853 1 32 . 1 1 5 5 TYR HE2 H 1 7.00 0.01 . 1 . . . . . . . . 4853 1 33 . 1 1 6 6 ILE H H 1 6.87 0.01 . 1 . . . . . . . . 4853 1 34 . 1 1 6 6 ILE HA H 1 4.04 0.01 . 1 . . . . . . . . 4853 1 35 . 1 1 6 6 ILE HB H 1 1.67 0.01 . 1 . . . . . . . . 4853 1 36 . 1 1 6 6 ILE HG12 H 1 1.21 0.01 . 1 . . . . . . . . 4853 1 37 . 1 1 6 6 ILE HG13 H 1 1.21 0.01 . 1 . . . . . . . . 4853 1 38 . 1 1 6 6 ILE HG21 H 1 0.82 0.01 . 1 . . . . . . . . 4853 1 39 . 1 1 6 6 ILE HG22 H 1 0.82 0.01 . 1 . . . . . . . . 4853 1 40 . 1 1 6 6 ILE HG23 H 1 0.82 0.01 . 1 . . . . . . . . 4853 1 41 . 1 1 6 6 ILE HD11 H 1 0.64 0.01 . 1 . . . . . . . . 4853 1 42 . 1 1 6 6 ILE HD12 H 1 0.64 0.01 . 1 . . . . . . . . 4853 1 43 . 1 1 6 6 ILE HD13 H 1 0.64 0.01 . 1 . . . . . . . . 4853 1 44 . 1 1 7 7 ALA H H 1 7.55 0.01 . 1 . . . . . . . . 4853 1 45 . 1 1 7 7 ALA HA H 1 5.01 0.01 . 1 . . . . . . . . 4853 1 46 . 1 1 7 7 ALA HB1 H 1 0.88 0.01 . 1 . . . . . . . . 4853 1 47 . 1 1 7 7 ALA HB2 H 1 0.88 0.01 . 1 . . . . . . . . 4853 1 48 . 1 1 7 7 ALA HB3 H 1 0.88 0.01 . 1 . . . . . . . . 4853 1 49 . 1 1 8 8 GLN H H 1 9.52 0.01 . 1 . . . . . . . . 4853 1 50 . 1 1 8 8 GLN HA H 1 4.81 0.01 . 1 . . . . . . . . 4853 1 51 . 1 1 8 8 GLN HG2 H 1 1.53 0.01 . 1 . . . . . . . . 4853 1 52 . 1 1 8 8 GLN HG3 H 1 1.53 0.01 . 1 . . . . . . . . 4853 1 53 . 1 1 9 9 PRO HA H 1 4.41 0.01 . 1 . . . . . . . . 4853 1 54 . 1 1 9 9 PRO HB2 H 1 1.85 0.01 . 2 . . . . . . . . 4853 1 55 . 1 1 9 9 PRO HB3 H 1 2.33 0.01 . 2 . . . . . . . . 4853 1 56 . 1 1 9 9 PRO HG2 H 1 1.99 0.01 . 1 . . . . . . . . 4853 1 57 . 1 1 9 9 PRO HG3 H 1 1.99 0.01 . 1 . . . . . . . . 4853 1 58 . 1 1 9 9 PRO HD2 H 1 3.53 0.01 . 2 . . . . . . . . 4853 1 59 . 1 1 9 9 PRO HD3 H 1 3.83 0.01 . 2 . . . . . . . . 4853 1 60 . 1 1 10 10 GLU H H 1 7.48 0.01 . 1 . . . . . . . . 4853 1 61 . 1 1 10 10 GLU HA H 1 4.41 0.01 . 1 . . . . . . . . 4853 1 62 . 1 1 10 10 GLU HB2 H 1 1.73 0.01 . 1 . . . . . . . . 4853 1 63 . 1 1 10 10 GLU HB3 H 1 1.52 0.01 . 1 . . . . . . . . 4853 1 64 . 1 1 10 10 GLU HG2 H 1 2.15 0.01 . 1 . . . . . . . . 4853 1 65 . 1 1 10 10 GLU HG3 H 1 2.15 0.01 . 1 . . . . . . . . 4853 1 66 . 1 1 11 11 ASN H H 1 8.98 0.01 . 1 . . . . . . . . 4853 1 67 . 1 1 11 11 ASN HA H 1 3.91 0.01 . 1 . . . . . . . . 4853 1 68 . 1 1 11 11 ASN HB2 H 1 2.30 0.01 . 1 . . . . . . . . 4853 1 69 . 1 1 11 11 ASN HB3 H 1 2.30 0.01 . 1 . . . . . . . . 4853 1 70 . 1 1 11 11 ASN HD21 H 1 7.49 0.01 . 1 . . . . . . . . 4853 1 71 . 1 1 11 11 ASN HD22 H 1 6.94 0.01 . 1 . . . . . . . . 4853 1 72 . 1 1 12 12 CYS H H 1 8.33 0.01 . 1 . . . . . . . . 4853 1 73 . 1 1 12 12 CYS HA H 1 5.17 0.01 . 1 . . . . . . . . 4853 1 74 . 1 1 12 12 CYS HB2 H 1 3.17 0.01 . 1 . . . . . . . . 4853 1 75 . 1 1 12 12 CYS HB3 H 1 2.38 0.01 . 1 . . . . . . . . 4853 1 76 . 1 1 13 13 VAL H H 1 8.76 0.01 . 1 . . . . . . . . 4853 1 77 . 1 1 13 13 VAL HA H 1 4.32 0.01 . 1 . . . . . . . . 4853 1 78 . 1 1 13 13 VAL HB H 1 2.32 0.01 . 1 . . . . . . . . 4853 1 79 . 1 1 13 13 VAL HG11 H 1 0.49 0.01 . 1 . . . . . . . . 4853 1 80 . 1 1 13 13 VAL HG12 H 1 0.49 0.01 . 1 . . . . . . . . 4853 1 81 . 1 1 13 13 VAL HG13 H 1 0.49 0.01 . 1 . . . . . . . . 4853 1 82 . 1 1 13 13 VAL HG21 H 1 0.38 0.01 . 1 . . . . . . . . 4853 1 83 . 1 1 13 13 VAL HG22 H 1 0.38 0.01 . 1 . . . . . . . . 4853 1 84 . 1 1 13 13 VAL HG23 H 1 0.38 0.01 . 1 . . . . . . . . 4853 1 85 . 1 1 14 14 TYR H H 1 8.69 0.01 . 1 . . . . . . . . 4853 1 86 . 1 1 14 14 TYR HA H 1 4.40 0.01 . 1 . . . . . . . . 4853 1 87 . 1 1 14 14 TYR HB2 H 1 2.55 0.01 . 1 . . . . . . . . 4853 1 88 . 1 1 14 14 TYR HB3 H 1 2.67 0.01 . 1 . . . . . . . . 4853 1 89 . 1 1 14 14 TYR HD1 H 1 7.03 0.01 . 1 . . . . . . . . 4853 1 90 . 1 1 14 14 TYR HD2 H 1 7.03 0.01 . 1 . . . . . . . . 4853 1 91 . 1 1 14 14 TYR HE1 H 1 6.52 0.01 . 1 . . . . . . . . 4853 1 92 . 1 1 14 14 TYR HE2 H 1 6.52 0.01 . 1 . . . . . . . . 4853 1 93 . 1 1 15 15 HIS H H 1 8.56 0.01 . 1 . . . . . . . . 4853 1 94 . 1 1 15 15 HIS HA H 1 4.90 0.01 . 1 . . . . . . . . 4853 1 95 . 1 1 15 15 HIS HB2 H 1 3.16 0.01 . 1 . . . . . . . . 4853 1 96 . 1 1 15 15 HIS HB3 H 1 3.16 0.01 . 1 . . . . . . . . 4853 1 97 . 1 1 15 15 HIS HD2 H 1 7.35 0.01 . 1 . . . . . . . . 4853 1 98 . 1 1 15 15 HIS HE1 H 1 8.63 0.01 . 1 . . . . . . . . 4853 1 99 . 1 1 16 16 CYS H H 1 6.95 0.01 . 1 . . . . . . . . 4853 1 100 . 1 1 16 16 CYS HA H 1 4.81 0.01 . 1 . . . . . . . . 4853 1 101 . 1 1 16 16 CYS HB2 H 1 3.19 0.01 . 2 . . . . . . . . 4853 1 102 . 1 1 16 16 CYS HB3 H 1 2.91 0.01 . 2 . . . . . . . . 4853 1 103 . 1 1 17 17 PHE H H 1 8.18 0.01 . 1 . . . . . . . . 4853 1 104 . 1 1 17 17 PHE HA H 1 5.18 0.01 . 1 . . . . . . . . 4853 1 105 . 1 1 17 17 PHE HB2 H 1 3.18 0.01 . 2 . . . . . . . . 4853 1 106 . 1 1 17 17 PHE HB3 H 1 2.90 0.01 . 2 . . . . . . . . 4853 1 107 . 1 1 17 17 PHE HD1 H 1 7.34 0.01 . 1 . . . . . . . . 4853 1 108 . 1 1 17 17 PHE HD2 H 1 7.34 0.01 . 1 . . . . . . . . 4853 1 109 . 1 1 17 17 PHE HE1 H 1 7.42 0.01 . 1 . . . . . . . . 4853 1 110 . 1 1 17 17 PHE HE2 H 1 7.42 0.01 . 1 . . . . . . . . 4853 1 111 . 1 1 17 17 PHE HZ H 1 7.34 0.01 . 1 . . . . . . . . 4853 1 112 . 1 1 18 18 PRO HA H 1 4.34 0.01 . 1 . . . . . . . . 4853 1 113 . 1 1 18 18 PRO HB2 H 1 2.36 0.01 . 2 . . . . . . . . 4853 1 114 . 1 1 18 18 PRO HB3 H 1 1.98 0.01 . 2 . . . . . . . . 4853 1 115 . 1 1 18 18 PRO HG2 H 1 2.15 0.01 . 2 . . . . . . . . 4853 1 116 . 1 1 18 18 PRO HG3 H 1 1.91 0.01 . 2 . . . . . . . . 4853 1 117 . 1 1 18 18 PRO HD2 H 1 3.94 0.01 . 2 . . . . . . . . 4853 1 118 . 1 1 18 18 PRO HD3 H 1 3.66 0.01 . 2 . . . . . . . . 4853 1 119 . 1 1 19 19 GLY H H 1 8.72 0.01 . 1 . . . . . . . . 4853 1 120 . 1 1 19 19 GLY HA2 H 1 4.20 0.01 . 2 . . . . . . . . 4853 1 121 . 1 1 19 19 GLY HA3 H 1 3.87 0.01 . 2 . . . . . . . . 4853 1 122 . 1 1 20 20 SER H H 1 7.84 0.01 . 1 . . . . . . . . 4853 1 123 . 1 1 20 20 SER HA H 1 4.84 0.01 . 1 . . . . . . . . 4853 1 124 . 1 1 20 20 SER HB2 H 1 4.11 0.01 . 2 . . . . . . . . 4853 1 125 . 1 1 20 20 SER HB3 H 1 4.03 0.01 . 2 . . . . . . . . 4853 1 126 . 1 1 21 21 SER H H 1 8.96 0.01 . 1 . . . . . . . . 4853 1 127 . 1 1 21 21 SER HA H 1 4.01 0.01 . 1 . . . . . . . . 4853 1 128 . 1 1 21 21 SER HB2 H 1 4.24 0.01 . 2 . . . . . . . . 4853 1 129 . 1 1 21 21 SER HB3 H 1 4.06 0.01 . 2 . . . . . . . . 4853 1 130 . 1 1 22 22 GLY H H 1 8.46 0.01 . 1 . . . . . . . . 4853 1 131 . 1 1 22 22 GLY HA2 H 1 4.04 0.01 . 2 . . . . . . . . 4853 1 132 . 1 1 22 22 GLY HA3 H 1 3.88 0.01 . 2 . . . . . . . . 4853 1 133 . 1 1 23 23 CYS H H 1 8.67 0.01 . 1 . . . . . . . . 4853 1 134 . 1 1 23 23 CYS HA H 1 4.48 0.01 . 1 . . . . . . . . 4853 1 135 . 1 1 24 24 ASP H H 1 8.29 0.01 . 1 . . . . . . . . 4853 1 136 . 1 1 24 24 ASP HA H 1 3.95 0.01 . 1 . . . . . . . . 4853 1 137 . 1 1 24 24 ASP HB2 H 1 2.91 0.01 . 2 . . . . . . . . 4853 1 138 . 1 1 24 24 ASP HB3 H 1 2.72 0.01 . 2 . . . . . . . . 4853 1 139 . 1 1 25 25 THR H H 1 7.87 0.01 . 1 . . . . . . . . 4853 1 140 . 1 1 25 25 THR HA H 1 3.78 0.01 . 1 . . . . . . . . 4853 1 141 . 1 1 25 25 THR HB H 1 4.16 0.01 . 1 . . . . . . . . 4853 1 142 . 1 1 25 25 THR HG21 H 1 1.24 0.01 . 1 . . . . . . . . 4853 1 143 . 1 1 25 25 THR HG22 H 1 1.24 0.01 . 1 . . . . . . . . 4853 1 144 . 1 1 25 25 THR HG23 H 1 1.24 0.01 . 1 . . . . . . . . 4853 1 145 . 1 1 26 26 LEU H H 1 7.86 0.01 . 1 . . . . . . . . 4853 1 146 . 1 1 26 26 LEU HA H 1 4.03 0.01 . 1 . . . . . . . . 4853 1 147 . 1 1 26 26 LEU HB2 H 1 1.50 0.01 . 1 . . . . . . . . 4853 1 148 . 1 1 26 26 LEU HB3 H 1 1.77 0.01 . 1 . . . . . . . . 4853 1 149 . 1 1 26 26 LEU HG H 1 1.09 0.01 . 1 . . . . . . . . 4853 1 150 . 1 1 26 26 LEU HD11 H 1 0.54 0.01 . 2 . . . . . . . . 4853 1 151 . 1 1 26 26 LEU HD12 H 1 0.54 0.01 . 2 . . . . . . . . 4853 1 152 . 1 1 26 26 LEU HD13 H 1 0.54 0.01 . 2 . . . . . . . . 4853 1 153 . 1 1 26 26 LEU HD21 H 1 0.16 0.01 . 2 . . . . . . . . 4853 1 154 . 1 1 26 26 LEU HD22 H 1 0.16 0.01 . 2 . . . . . . . . 4853 1 155 . 1 1 26 26 LEU HD23 H 1 0.16 0.01 . 2 . . . . . . . . 4853 1 156 . 1 1 27 27 CYS H H 1 8.62 0.01 . 1 . . . . . . . . 4853 1 157 . 1 1 27 27 CYS HA H 1 3.92 0.01 . 1 . . . . . . . . 4853 1 158 . 1 1 27 27 CYS HB2 H 1 2.55 0.01 . 2 . . . . . . . . 4853 1 159 . 1 1 27 27 CYS HB3 H 1 2.41 0.01 . 2 . . . . . . . . 4853 1 160 . 1 1 28 28 LYS H H 1 7.86 0.01 . 1 . . . . . . . . 4853 1 161 . 1 1 28 28 LYS HA H 1 4.24 0.01 . 1 . . . . . . . . 4853 1 162 . 1 1 28 28 LYS HG2 H 1 1.32 0.01 . 1 . . . . . . . . 4853 1 163 . 1 1 28 28 LYS HG3 H 1 1.32 0.01 . 1 . . . . . . . . 4853 1 164 . 1 1 28 28 LYS HD2 H 1 1.22 0.01 . 1 . . . . . . . . 4853 1 165 . 1 1 28 28 LYS HD3 H 1 1.22 0.01 . 1 . . . . . . . . 4853 1 166 . 1 1 28 28 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4853 1 167 . 1 1 28 28 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4853 1 168 . 1 1 29 29 GLU H H 1 8.42 0.01 . 1 . . . . . . . . 4853 1 169 . 1 1 29 29 GLU HA H 1 4.01 0.01 . 1 . . . . . . . . 4853 1 170 . 1 1 29 29 GLU HB2 H 1 2.29 0.01 . 2 . . . . . . . . 4853 1 171 . 1 1 29 29 GLU HB3 H 1 2.15 0.01 . 2 . . . . . . . . 4853 1 172 . 1 1 29 29 GLU HG2 H 1 2.44 0.01 . 1 . . . . . . . . 4853 1 173 . 1 1 29 29 GLU HG3 H 1 2.44 0.01 . 1 . . . . . . . . 4853 1 174 . 1 1 30 30 LYS H H 1 7.53 0.01 . 1 . . . . . . . . 4853 1 175 . 1 1 30 30 LYS HA H 1 4.24 0.01 . 1 . . . . . . . . 4853 1 176 . 1 1 30 30 LYS HG2 H 1 1.55 0.01 . 2 . . . . . . . . 4853 1 177 . 1 1 30 30 LYS HG3 H 1 1.78 0.01 . 2 . . . . . . . . 4853 1 178 . 1 1 30 30 LYS HD2 H 1 1.25 0.01 . 1 . . . . . . . . 4853 1 179 . 1 1 30 30 LYS HD3 H 1 1.25 0.01 . 1 . . . . . . . . 4853 1 180 . 1 1 30 30 LYS HE2 H 1 2.85 0.01 . 1 . . . . . . . . 4853 1 181 . 1 1 30 30 LYS HE3 H 1 2.85 0.01 . 1 . . . . . . . . 4853 1 182 . 1 1 31 31 GLY H H 1 7.63 0.01 . 1 . . . . . . . . 4853 1 183 . 1 1 31 31 GLY HA2 H 1 4.29 0.01 . 2 . . . . . . . . 4853 1 184 . 1 1 31 31 GLY HA3 H 1 3.73 0.01 . 2 . . . . . . . . 4853 1 185 . 1 1 32 32 GLY H H 1 8.54 0.01 . 1 . . . . . . . . 4853 1 186 . 1 1 32 32 GLY HA2 H 1 4.77 0.01 . 2 . . . . . . . . 4853 1 187 . 1 1 32 32 GLY HA3 H 1 3.13 0.01 . 2 . . . . . . . . 4853 1 188 . 1 1 33 33 THR H H 1 8.26 0.01 . 1 . . . . . . . . 4853 1 189 . 1 1 33 33 THR HA H 1 4.32 0.01 . 1 . . . . . . . . 4853 1 190 . 1 1 33 33 THR HB H 1 4.16 0.01 . 1 . . . . . . . . 4853 1 191 . 1 1 33 33 THR HG21 H 1 1.24 0.01 . 1 . . . . . . . . 4853 1 192 . 1 1 33 33 THR HG22 H 1 1.24 0.01 . 1 . . . . . . . . 4853 1 193 . 1 1 33 33 THR HG23 H 1 1.24 0.01 . 1 . . . . . . . . 4853 1 194 . 1 1 34 34 SER H H 1 7.44 0.01 . 1 . . . . . . . . 4853 1 195 . 1 1 34 34 SER HA H 1 4.71 0.01 . 1 . . . . . . . . 4853 1 196 . 1 1 34 34 SER HB2 H 1 4.27 0.01 . 2 . . . . . . . . 4853 1 197 . 1 1 34 34 SER HB3 H 1 4.03 0.01 . 2 . . . . . . . . 4853 1 198 . 1 1 35 35 GLY HA2 H 1 5.05 0.01 . 2 . . . . . . . . 4853 1 199 . 1 1 35 35 GLY HA3 H 1 4.54 0.01 . 2 . . . . . . . . 4853 1 200 . 1 1 36 36 HIS H H 1 9.19 0.01 . 1 . . . . . . . . 4853 1 201 . 1 1 36 36 HIS HA H 1 5.08 0.01 . 1 . . . . . . . . 4853 1 202 . 1 1 36 36 HIS HD2 H 1 6.89 0.01 . 1 . . . . . . . . 4853 1 203 . 1 1 36 36 HIS HE1 H 1 7.90 0.01 . 1 . . . . . . . . 4853 1 204 . 1 1 37 37 CYS H H 1 9.38 0.01 . 1 . . . . . . . . 4853 1 205 . 1 1 37 37 CYS HA H 1 5.22 0.01 . 1 . . . . . . . . 4853 1 206 . 1 1 37 37 CYS HB2 H 1 3.18 0.01 . 2 . . . . . . . . 4853 1 207 . 1 1 37 37 CYS HB3 H 1 2.99 0.01 . 2 . . . . . . . . 4853 1 208 . 1 1 38 38 GLY H H 1 9.21 0.01 . 1 . . . . . . . . 4853 1 209 . 1 1 38 38 GLY HA2 H 1 4.79 0.01 . 2 . . . . . . . . 4853 1 210 . 1 1 38 38 GLY HA3 H 1 4.04 0.01 . 2 . . . . . . . . 4853 1 211 . 1 1 39 39 PHE H H 1 8.55 0.01 . 1 . . . . . . . . 4853 1 212 . 1 1 39 39 PHE HA H 1 4.69 0.01 . 1 . . . . . . . . 4853 1 213 . 1 1 39 39 PHE HB2 H 1 3.02 0.01 . 1 . . . . . . . . 4853 1 214 . 1 1 39 39 PHE HB3 H 1 2.92 0.01 . 1 . . . . . . . . 4853 1 215 . 1 1 39 39 PHE HD1 H 1 7.05 0.01 . 1 . . . . . . . . 4853 1 216 . 1 1 39 39 PHE HD2 H 1 7.05 0.01 . 1 . . . . . . . . 4853 1 217 . 1 1 39 39 PHE HE1 H 1 7.34 0.01 . 1 . . . . . . . . 4853 1 218 . 1 1 39 39 PHE HE2 H 1 7.34 0.01 . 1 . . . . . . . . 4853 1 219 . 1 1 39 39 PHE HZ H 1 7.05 0.01 . 1 . . . . . . . . 4853 1 220 . 1 1 40 40 LYS H H 1 8.12 0.01 . 1 . . . . . . . . 4853 1 221 . 1 1 40 40 LYS HA H 1 4.50 0.01 . 1 . . . . . . . . 4853 1 222 . 1 1 40 40 LYS HB2 H 1 1.36 0.01 . 1 . . . . . . . . 4853 1 223 . 1 1 40 40 LYS HB3 H 1 1.36 0.01 . 1 . . . . . . . . 4853 1 224 . 1 1 40 40 LYS HG2 H 1 1.20 0.01 . 1 . . . . . . . . 4853 1 225 . 1 1 40 40 LYS HG3 H 1 1.20 0.01 . 1 . . . . . . . . 4853 1 226 . 1 1 40 40 LYS HD2 H 1 0.82 0.01 . 1 . . . . . . . . 4853 1 227 . 1 1 40 40 LYS HD3 H 1 0.82 0.01 . 1 . . . . . . . . 4853 1 228 . 1 1 40 40 LYS HE2 H 1 2.80 0.01 . 2 . . . . . . . . 4853 1 229 . 1 1 40 40 LYS HE3 H 1 2.71 0.01 . 2 . . . . . . . . 4853 1 230 . 1 1 41 41 VAL H H 1 8.79 0.01 . 1 . . . . . . . . 4853 1 231 . 1 1 41 41 VAL HA H 1 3.67 0.01 . 1 . . . . . . . . 4853 1 232 . 1 1 41 41 VAL HB H 1 2.08 0.01 . 1 . . . . . . . . 4853 1 233 . 1 1 41 41 VAL HG11 H 1 1.20 0.01 . 2 . . . . . . . . 4853 1 234 . 1 1 41 41 VAL HG12 H 1 1.20 0.01 . 2 . . . . . . . . 4853 1 235 . 1 1 41 41 VAL HG13 H 1 1.20 0.01 . 2 . . . . . . . . 4853 1 236 . 1 1 41 41 VAL HG21 H 1 1.02 0.01 . 2 . . . . . . . . 4853 1 237 . 1 1 41 41 VAL HG22 H 1 1.02 0.01 . 2 . . . . . . . . 4853 1 238 . 1 1 41 41 VAL HG23 H 1 1.02 0.01 . 2 . . . . . . . . 4853 1 239 . 1 1 42 42 GLY H H 1 8.96 0.01 . 1 . . . . . . . . 4853 1 240 . 1 1 42 42 GLY HA2 H 1 4.24 0.01 . 2 . . . . . . . . 4853 1 241 . 1 1 42 42 GLY HA3 H 1 3.53 0.01 . 2 . . . . . . . . 4853 1 242 . 1 1 43 43 HIS H H 1 8.16 0.01 . 1 . . . . . . . . 4853 1 243 . 1 1 43 43 HIS HA H 1 4.59 0.01 . 1 . . . . . . . . 4853 1 244 . 1 1 43 43 HIS HB2 H 1 2.97 0.01 . 1 . . . . . . . . 4853 1 245 . 1 1 43 43 HIS HB3 H 1 2.39 0.01 . 1 . . . . . . . . 4853 1 246 . 1 1 43 43 HIS HD2 H 1 6.82 0.01 . 1 . . . . . . . . 4853 1 247 . 1 1 43 43 HIS HE1 H 1 8.07 0.01 . 1 . . . . . . . . 4853 1 248 . 1 1 44 44 GLY H H 1 8.13 0.01 . 1 . . . . . . . . 4853 1 249 . 1 1 44 44 GLY HA2 H 1 4.36 0.01 . 2 . . . . . . . . 4853 1 250 . 1 1 44 44 GLY HA3 H 1 3.26 0.01 . 2 . . . . . . . . 4853 1 251 . 1 1 45 45 LEU H H 1 8.47 0.01 . 1 . . . . . . . . 4853 1 252 . 1 1 45 45 LEU HA H 1 4.71 0.01 . 1 . . . . . . . . 4853 1 253 . 1 1 45 45 LEU HB2 H 1 1.89 0.01 . 2 . . . . . . . . 4853 1 254 . 1 1 45 45 LEU HB3 H 1 1.65 0.01 . 2 . . . . . . . . 4853 1 255 . 1 1 45 45 LEU HG H 1 1.89 0.01 . 1 . . . . . . . . 4853 1 256 . 1 1 45 45 LEU HD11 H 1 1.13 0.01 . 2 . . . . . . . . 4853 1 257 . 1 1 45 45 LEU HD12 H 1 1.13 0.01 . 2 . . . . . . . . 4853 1 258 . 1 1 45 45 LEU HD13 H 1 1.13 0.01 . 2 . . . . . . . . 4853 1 259 . 1 1 45 45 LEU HD21 H 1 1.02 0.01 . 2 . . . . . . . . 4853 1 260 . 1 1 45 45 LEU HD22 H 1 1.02 0.01 . 2 . . . . . . . . 4853 1 261 . 1 1 45 45 LEU HD23 H 1 1.02 0.01 . 2 . . . . . . . . 4853 1 262 . 1 1 46 46 ALA H H 1 8.97 0.01 . 1 . . . . . . . . 4853 1 263 . 1 1 46 46 ALA HA H 1 5.14 0.01 . 1 . . . . . . . . 4853 1 264 . 1 1 46 46 ALA HB1 H 1 1.12 0.01 . 1 . . . . . . . . 4853 1 265 . 1 1 46 46 ALA HB2 H 1 1.12 0.01 . 1 . . . . . . . . 4853 1 266 . 1 1 46 46 ALA HB3 H 1 1.12 0.01 . 1 . . . . . . . . 4853 1 267 . 1 1 47 47 CYS H H 1 8.26 0.01 . 1 . . . . . . . . 4853 1 268 . 1 1 47 47 CYS HA H 1 5.14 0.01 . 1 . . . . . . . . 4853 1 269 . 1 1 47 47 CYS HB2 H 1 2.64 0.01 . 1 . . . . . . . . 4853 1 270 . 1 1 47 47 CYS HB3 H 1 2.64 0.01 . 1 . . . . . . . . 4853 1 271 . 1 1 48 48 TRP H H 1 9.27 0.01 . 1 . . . . . . . . 4853 1 272 . 1 1 48 48 TRP HA H 1 4.32 0.01 . 1 . . . . . . . . 4853 1 273 . 1 1 48 48 TRP HB2 H 1 2.53 0.01 . 1 . . . . . . . . 4853 1 274 . 1 1 48 48 TRP HB3 H 1 2.53 0.01 . 1 . . . . . . . . 4853 1 275 . 1 1 48 48 TRP HD1 H 1 6.29 0.01 . 1 . . . . . . . . 4853 1 276 . 1 1 48 48 TRP HE1 H 1 9.67 0.01 . 1 . . . . . . . . 4853 1 277 . 1 1 48 48 TRP HE3 H 1 5.64 0.01 . 1 . . . . . . . . 4853 1 278 . 1 1 48 48 TRP HZ2 H 1 7.36 0.01 . 1 . . . . . . . . 4853 1 279 . 1 1 48 48 TRP HZ3 H 1 6.82 0.01 . 1 . . . . . . . . 4853 1 280 . 1 1 48 48 TRP HH2 H 1 7.11 0.01 . 1 . . . . . . . . 4853 1 281 . 1 1 49 49 CYS H H 1 8.21 0.01 . 1 . . . . . . . . 4853 1 282 . 1 1 49 49 CYS HA H 1 5.48 0.01 . 1 . . . . . . . . 4853 1 283 . 1 1 49 49 CYS HB2 H 1 2.80 0.01 . 1 . . . . . . . . 4853 1 284 . 1 1 49 49 CYS HB3 H 1 2.23 0.01 . 1 . . . . . . . . 4853 1 285 . 1 1 50 50 ASN H H 1 8.37 0.01 . 1 . . . . . . . . 4853 1 286 . 1 1 50 50 ASN HA H 1 4.95 0.01 . 1 . . . . . . . . 4853 1 287 . 1 1 50 50 ASN HB2 H 1 2.53 0.01 . 1 . . . . . . . . 4853 1 288 . 1 1 50 50 ASN HB3 H 1 2.53 0.01 . 1 . . . . . . . . 4853 1 289 . 1 1 50 50 ASN HD21 H 1 7.39 0.01 . 1 . . . . . . . . 4853 1 290 . 1 1 50 50 ASN HD22 H 1 7.09 0.01 . 1 . . . . . . . . 4853 1 291 . 1 1 51 51 ALA H H 1 9.64 0.01 . 1 . . . . . . . . 4853 1 292 . 1 1 51 51 ALA HA H 1 3.50 0.01 . 1 . . . . . . . . 4853 1 293 . 1 1 51 51 ALA HB1 H 1 1.34 0.01 . 1 . . . . . . . . 4853 1 294 . 1 1 51 51 ALA HB2 H 1 1.34 0.01 . 1 . . . . . . . . 4853 1 295 . 1 1 51 51 ALA HB3 H 1 1.34 0.01 . 1 . . . . . . . . 4853 1 296 . 1 1 52 52 LEU H H 1 8.58 0.01 . 1 . . . . . . . . 4853 1 297 . 1 1 52 52 LEU HA H 1 4.10 0.01 . 1 . . . . . . . . 4853 1 298 . 1 1 52 52 LEU HB2 H 1 1.71 0.01 . 2 . . . . . . . . 4853 1 299 . 1 1 52 52 LEU HB3 H 1 1.19 0.01 . 2 . . . . . . . . 4853 1 300 . 1 1 52 52 LEU HG H 1 1.33 0.01 . 1 . . . . . . . . 4853 1 301 . 1 1 52 52 LEU HD11 H 1 0.72 0.01 . 2 . . . . . . . . 4853 1 302 . 1 1 52 52 LEU HD12 H 1 0.72 0.01 . 2 . . . . . . . . 4853 1 303 . 1 1 52 52 LEU HD13 H 1 0.72 0.01 . 2 . . . . . . . . 4853 1 304 . 1 1 52 52 LEU HD21 H 1 0.46 0.01 . 2 . . . . . . . . 4853 1 305 . 1 1 52 52 LEU HD22 H 1 0.46 0.01 . 2 . . . . . . . . 4853 1 306 . 1 1 52 52 LEU HD23 H 1 0.46 0.01 . 2 . . . . . . . . 4853 1 307 . 1 1 53 53 PRO HA H 1 4.41 0.01 . 1 . . . . . . . . 4853 1 308 . 1 1 53 53 PRO HB2 H 1 2.45 0.01 . 2 . . . . . . . . 4853 1 309 . 1 1 53 53 PRO HB3 H 1 2.03 0.01 . 2 . . . . . . . . 4853 1 310 . 1 1 53 53 PRO HG2 H 1 2.27 0.01 . 2 . . . . . . . . 4853 1 311 . 1 1 53 53 PRO HG3 H 1 2.09 0.01 . 2 . . . . . . . . 4853 1 312 . 1 1 53 53 PRO HD2 H 1 3.59 0.01 . 2 . . . . . . . . 4853 1 313 . 1 1 53 53 PRO HD3 H 1 3.43 0.01 . 2 . . . . . . . . 4853 1 314 . 1 1 54 54 ASP H H 1 8.46 0.01 . 1 . . . . . . . . 4853 1 315 . 1 1 54 54 ASP HA H 1 4.09 0.01 . 1 . . . . . . . . 4853 1 316 . 1 1 54 54 ASP HB2 H 1 2.59 0.01 . 2 . . . . . . . . 4853 1 317 . 1 1 54 54 ASP HB3 H 1 2.44 0.01 . 2 . . . . . . . . 4853 1 318 . 1 1 55 55 ASN H H 1 7.92 0.01 . 1 . . . . . . . . 4853 1 319 . 1 1 55 55 ASN HA H 1 4.51 0.01 . 1 . . . . . . . . 4853 1 320 . 1 1 55 55 ASN HB2 H 1 2.98 0.01 . 2 . . . . . . . . 4853 1 321 . 1 1 55 55 ASN HB3 H 1 2.66 0.01 . 2 . . . . . . . . 4853 1 322 . 1 1 55 55 ASN HD21 H 1 7.50 0.01 . 1 . . . . . . . . 4853 1 323 . 1 1 55 55 ASN HD22 H 1 6.73 0.01 . 1 . . . . . . . . 4853 1 324 . 1 1 56 56 VAL H H 1 7.62 0.01 . 1 . . . . . . . . 4853 1 325 . 1 1 56 56 VAL HA H 1 3.95 0.01 . 1 . . . . . . . . 4853 1 326 . 1 1 56 56 VAL HB H 1 1.98 0.01 . 1 . . . . . . . . 4853 1 327 . 1 1 56 56 VAL HG11 H 1 1.03 0.01 . 1 . . . . . . . . 4853 1 328 . 1 1 56 56 VAL HG12 H 1 1.03 0.01 . 1 . . . . . . . . 4853 1 329 . 1 1 56 56 VAL HG13 H 1 1.03 0.01 . 1 . . . . . . . . 4853 1 330 . 1 1 56 56 VAL HG21 H 1 1.03 0.01 . 1 . . . . . . . . 4853 1 331 . 1 1 56 56 VAL HG22 H 1 1.03 0.01 . 1 . . . . . . . . 4853 1 332 . 1 1 56 56 VAL HG23 H 1 1.03 0.01 . 1 . . . . . . . . 4853 1 333 . 1 1 57 57 GLY H H 1 8.52 0.01 . 1 . . . . . . . . 4853 1 334 . 1 1 57 57 GLY HA2 H 1 3.86 0.01 . 2 . . . . . . . . 4853 1 335 . 1 1 57 57 GLY HA3 H 1 3.66 0.01 . 2 . . . . . . . . 4853 1 336 . 1 1 58 58 ILE H H 1 7.55 0.01 . 1 . . . . . . . . 4853 1 337 . 1 1 58 58 ILE HA H 1 4.84 0.01 . 1 . . . . . . . . 4853 1 338 . 1 1 58 58 ILE HG12 H 1 0.65 0.01 . 1 . . . . . . . . 4853 1 339 . 1 1 58 58 ILE HG13 H 1 0.65 0.01 . 1 . . . . . . . . 4853 1 340 . 1 1 58 58 ILE HG21 H 1 0.65 0.01 . 1 . . . . . . . . 4853 1 341 . 1 1 58 58 ILE HG22 H 1 0.65 0.01 . 1 . . . . . . . . 4853 1 342 . 1 1 58 58 ILE HG23 H 1 0.65 0.01 . 1 . . . . . . . . 4853 1 343 . 1 1 58 58 ILE HD11 H 1 0.45 0.01 . 1 . . . . . . . . 4853 1 344 . 1 1 58 58 ILE HD12 H 1 0.45 0.01 . 1 . . . . . . . . 4853 1 345 . 1 1 58 58 ILE HD13 H 1 0.45 0.01 . 1 . . . . . . . . 4853 1 346 . 1 1 59 59 ILE H H 1 6.26 0.01 . 1 . . . . . . . . 4853 1 347 . 1 1 59 59 ILE HA H 1 3.86 0.01 . 1 . . . . . . . . 4853 1 348 . 1 1 59 59 ILE HB H 1 1.79 0.01 . 1 . . . . . . . . 4853 1 349 . 1 1 59 59 ILE HG12 H 1 1.20 0.01 . 1 . . . . . . . . 4853 1 350 . 1 1 59 59 ILE HG13 H 1 1.20 0.01 . 1 . . . . . . . . 4853 1 351 . 1 1 59 59 ILE HG21 H 1 0.41 0.01 . 1 . . . . . . . . 4853 1 352 . 1 1 59 59 ILE HG22 H 1 0.41 0.01 . 1 . . . . . . . . 4853 1 353 . 1 1 59 59 ILE HG23 H 1 0.41 0.01 . 1 . . . . . . . . 4853 1 354 . 1 1 59 59 ILE HD11 H 1 0.15 0.01 . 1 . . . . . . . . 4853 1 355 . 1 1 59 59 ILE HD12 H 1 0.15 0.01 . 1 . . . . . . . . 4853 1 356 . 1 1 59 59 ILE HD13 H 1 0.15 0.01 . 1 . . . . . . . . 4853 1 357 . 1 1 60 60 VAL H H 1 9.33 0.01 . 1 . . . . . . . . 4853 1 358 . 1 1 60 60 VAL HA H 1 4.24 0.01 . 1 . . . . . . . . 4853 1 359 . 1 1 60 60 VAL HB H 1 2.01 0.01 . 1 . . . . . . . . 4853 1 360 . 1 1 60 60 VAL HG11 H 1 0.94 0.01 . 1 . . . . . . . . 4853 1 361 . 1 1 60 60 VAL HG12 H 1 0.94 0.01 . 1 . . . . . . . . 4853 1 362 . 1 1 60 60 VAL HG13 H 1 0.94 0.01 . 1 . . . . . . . . 4853 1 363 . 1 1 60 60 VAL HG21 H 1 0.94 0.01 . 1 . . . . . . . . 4853 1 364 . 1 1 60 60 VAL HG22 H 1 0.94 0.01 . 1 . . . . . . . . 4853 1 365 . 1 1 60 60 VAL HG23 H 1 0.94 0.01 . 1 . . . . . . . . 4853 1 366 . 1 1 61 61 GLU H H 1 8.74 0.01 . 1 . . . . . . . . 4853 1 367 . 1 1 61 61 GLU HA H 1 4.18 0.01 . 1 . . . . . . . . 4853 1 368 . 1 1 61 61 GLU HB2 H 1 1.96 0.01 . 1 . . . . . . . . 4853 1 369 . 1 1 61 61 GLU HB3 H 1 2.05 0.01 . 1 . . . . . . . . 4853 1 370 . 1 1 61 61 GLU HG2 H 1 2.40 0.01 . 1 . . . . . . . . 4853 1 371 . 1 1 61 61 GLU HG3 H 1 2.40 0.01 . 1 . . . . . . . . 4853 1 372 . 1 1 62 62 GLY H H 1 8.68 0.01 . 1 . . . . . . . . 4853 1 373 . 1 1 62 62 GLY HA2 H 1 4.16 0.01 . 2 . . . . . . . . 4853 1 374 . 1 1 62 62 GLY HA3 H 1 3.72 0.01 . 2 . . . . . . . . 4853 1 375 . 1 1 63 63 GLU H H 1 7.14 0.01 . 1 . . . . . . . . 4853 1 376 . 1 1 63 63 GLU HA H 1 4.63 0.01 . 1 . . . . . . . . 4853 1 377 . 1 1 63 63 GLU HB2 H 1 2.00 0.01 . 2 . . . . . . . . 4853 1 378 . 1 1 63 63 GLU HB3 H 1 1.79 0.01 . 2 . . . . . . . . 4853 1 379 . 1 1 63 63 GLU HG2 H 1 2.37 0.01 . 2 . . . . . . . . 4853 1 380 . 1 1 63 63 GLU HG3 H 1 2.26 0.01 . 2 . . . . . . . . 4853 1 381 . 1 1 64 64 LYS H H 1 8.69 0.01 . 1 . . . . . . . . 4853 1 382 . 1 1 64 64 LYS HA H 1 4.31 0.01 . 1 . . . . . . . . 4853 1 383 . 1 1 64 64 LYS HB2 H 1 1.65 0.01 . 1 . . . . . . . . 4853 1 384 . 1 1 64 64 LYS HB3 H 1 1.65 0.01 . 1 . . . . . . . . 4853 1 385 . 1 1 64 64 LYS HG2 H 1 1.43 0.01 . 1 . . . . . . . . 4853 1 386 . 1 1 64 64 LYS HG3 H 1 1.43 0.01 . 1 . . . . . . . . 4853 1 387 . 1 1 64 64 LYS HD2 H 1 1.80 0.01 . 1 . . . . . . . . 4853 1 388 . 1 1 64 64 LYS HD3 H 1 1.80 0.01 . 1 . . . . . . . . 4853 1 389 . 1 1 64 64 LYS HE2 H 1 2.98 0.01 . 1 . . . . . . . . 4853 1 390 . 1 1 64 64 LYS HE3 H 1 2.98 0.01 . 1 . . . . . . . . 4853 1 391 . 1 1 65 65 CYS H H 1 8.34 0.01 . 1 . . . . . . . . 4853 1 392 . 1 1 65 65 CYS HA H 1 5.12 0.01 . 1 . . . . . . . . 4853 1 393 . 1 1 65 65 CYS HB2 H 1 2.60 0.01 . 1 . . . . . . . . 4853 1 394 . 1 1 65 65 CYS HB3 H 1 3.97 0.01 . 1 . . . . . . . . 4853 1 395 . 1 1 66 66 HIS H H 1 8.93 0.01 . 1 . . . . . . . . 4853 1 396 . 1 1 66 66 HIS HA H 1 4.97 0.01 . 1 . . . . . . . . 4853 1 397 . 1 1 66 66 HIS HB2 H 1 3.26 0.01 . 1 . . . . . . . . 4853 1 398 . 1 1 66 66 HIS HB3 H 1 3.26 0.01 . 1 . . . . . . . . 4853 1 399 . 1 1 66 66 HIS HD2 H 1 7.32 0.01 . 1 . . . . . . . . 4853 1 400 . 1 1 66 66 HIS HE1 H 1 8.52 0.01 . 1 . . . . . . . . 4853 1 401 . 1 1 67 67 SER H H 1 8.48 0.01 . 1 . . . . . . . . 4853 1 402 . 1 1 67 67 SER HA H 1 4.48 0.01 . 1 . . . . . . . . 4853 1 403 . 1 1 67 67 SER HB2 H 1 3.83 0.01 . 1 . . . . . . . . 4853 1 404 . 1 1 67 67 SER HB3 H 1 3.83 0.01 . 1 . . . . . . . . 4853 1 405 . 1 1 68 68 NH2 HN1 H 1 7.10 0.01 . 1 . . . . . . . . 4853 1 406 . 1 1 68 68 NH2 HN2 H 1 7.57 0.01 . 1 . . . . . . . . 4853 1 stop_ save_