data_4218 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4218 _Entry.Title ; Solution structure of toxin 2 from centruroides noxius hoffmann,a beta scorpion neurotoxin acting on sodium channels ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-07-01 _Entry.Accession_date 1998-07-01 _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 A. PINTAR . . . 4218 2 L. POSSANI . D. . 4218 3 M. DELEPIERRE . . . 4218 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4218 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 336 4218 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 3 . . 2008-07-10 1998-07-01 update BMRB 'Updating non-standard residue' 4218 2 . . 2008-03-24 . update BMRB . 4218 1 . . 2000-05-04 1998-07-01 original author . 4218 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4218 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99182423 _Citation.DOI . _Citation.PubMed_ID 10080898 _Citation.Full_citation . _Citation.Title ; Solution structure of toxin 2 from centruroides noxius Hoffmann, a beta-scorpion neurotoxin acting on sodium channels ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of Molecular biology' _Citation.Journal_volume 287 _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 359 _Citation.Page_last 367 _Citation.Year 1999 _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 A. PINTAR . . . 4218 1 2 L. POSSANI . D. . 4218 1 3 M. DELEPIERRE . . . 4218 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Centruroides noxius' 4218 1 neurotoxin 4218 1 'scorpion toxin' 4218 1 'sodium channels' 4218 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system-T2CNH _Assembly.Sf_category assembly _Assembly.Sf_framecode system-T2CNH _Assembly.Entry_ID 4218 _Assembly.ID 1 _Assembly.Name 'Toxin 2 from Centruroides noxius hoffmann' _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 5.3.4.1 _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 4218 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 T2CNH 1 $T2CNH . . . native . . . . . 4218 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1CN2 . 'Solution Structure Of Toxin 2 From Centruroides Noxius Hoffmann, A Beta Scorpion Neurotoxin Acting On Sodium Channels, Nmr, 15 Structures' . . . . 4218 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID T2CNH abbreviation 4218 1 'Toxin 2 from Centruroides noxius hoffmann' system 4218 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_T2CNH _Entity.Sf_category entity _Entity.Sf_framecode T2CNH _Entity.Entry_ID 4218 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Toxin 2 from Centruroides noxius hoffmann' _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 ; KEGYLVDKNTGCKYECLKLG DNDYCLRECKQQYGKGAGGY CYAFACWCTHLYEQAIVWPL PNKRCSX ; _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bond' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 1CN2 . "Solution Structure Of Toxin 2 From Centruroides Noxius Hoffmann, A Beta Scorpion Neurotoxin Acting On Sodium Channels, Nmr, 15 " . . . . . 98.51 67 100.00 100.00 1.46e-39 . . . . 4218 1 2 no PDB 2YBR . "Crystal Structure Of The Human Derived Single Chain Antibody Fragment (scfv) 9004g In Complex With Cn2 Toxin From The Scorpion " . . . . . 98.51 66 100.00 100.00 1.42e-39 . . . . 4218 1 3 no PDB 2YC1 . "Crystal Structure Of The Human Derived Single Chain Antibody Fragment (scfv) 9004g In Complex With Cn2 Toxin From The Scorpion " . . . . . 98.51 66 100.00 100.00 1.42e-39 . . . . 4218 1 4 no GB AAB21461 . "toxin 2, Cn2 [Centruroides noxius=scorpions, Hoffmann, venom, Peptide, 66 aa]" . . . . . 98.51 66 96.97 96.97 5.43e-37 . . . . 4218 1 5 no GB AAB36086 . "Na+ channel-specific toxin 2, partial [Centruroides noxius]" . . . . . 98.51 84 100.00 100.00 6.10e-40 . . . . 4218 1 6 no GB AAR08045 . "beta-toxin [Centruroides noxius]" . . . . . 97.01 64 98.46 98.46 2.14e-36 . . . . 4218 1 7 no SP P01495 . "RecName: Full=Beta-mammal toxin Cn2; Short=Toxin 2; AltName: Full=Toxin II.9.2.2; Flags: Precursor" . . . . . 98.51 84 100.00 100.00 6.10e-40 . . . . 4218 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID T2CNH abbreviation 4218 1 'Toxin 2 from Centruroides noxius hoffmann' common 4218 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 . LYS . 4218 1 2 . GLU . 4218 1 3 . GLY . 4218 1 4 . TYR . 4218 1 5 . LEU . 4218 1 6 . VAL . 4218 1 7 . ASP . 4218 1 8 . LYS . 4218 1 9 . ASN . 4218 1 10 . THR . 4218 1 11 . GLY . 4218 1 12 . CYS . 4218 1 13 . LYS . 4218 1 14 . TYR . 4218 1 15 . GLU . 4218 1 16 . CYS . 4218 1 17 . LEU . 4218 1 18 . LYS . 4218 1 19 . LEU . 4218 1 20 . GLY . 4218 1 21 . ASP . 4218 1 22 . ASN . 4218 1 23 . ASP . 4218 1 24 . TYR . 4218 1 25 . CYS . 4218 1 26 . LEU . 4218 1 27 . ARG . 4218 1 28 . GLU . 4218 1 29 . CYS . 4218 1 30 . LYS . 4218 1 31 . GLN . 4218 1 32 . GLN . 4218 1 33 . TYR . 4218 1 34 . GLY . 4218 1 35 . LYS . 4218 1 36 . GLY . 4218 1 37 . ALA . 4218 1 38 . GLY . 4218 1 39 . GLY . 4218 1 40 . TYR . 4218 1 41 . CYS . 4218 1 42 . TYR . 4218 1 43 . ALA . 4218 1 44 . PHE . 4218 1 45 . ALA . 4218 1 46 . CYS . 4218 1 47 . TRP . 4218 1 48 . CYS . 4218 1 49 . THR . 4218 1 50 . HIS . 4218 1 51 . LEU . 4218 1 52 . TYR . 4218 1 53 . GLU . 4218 1 54 . GLN . 4218 1 55 . ALA . 4218 1 56 . ILE . 4218 1 57 . VAL . 4218 1 58 . TRP . 4218 1 59 . PRO . 4218 1 60 . LEU . 4218 1 61 . PRO . 4218 1 62 . ASN . 4218 1 63 . LYS . 4218 1 64 . ARG . 4218 1 65 . CYS . 4218 1 66 . SER . 4218 1 67 . NH2 . 4218 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 . LYS 1 1 4218 1 . GLU 2 2 4218 1 . GLY 3 3 4218 1 . TYR 4 4 4218 1 . LEU 5 5 4218 1 . VAL 6 6 4218 1 . ASP 7 7 4218 1 . LYS 8 8 4218 1 . ASN 9 9 4218 1 . THR 10 10 4218 1 . GLY 11 11 4218 1 . CYS 12 12 4218 1 . LYS 13 13 4218 1 . TYR 14 14 4218 1 . GLU 15 15 4218 1 . CYS 16 16 4218 1 . LEU 17 17 4218 1 . LYS 18 18 4218 1 . LEU 19 19 4218 1 . GLY 20 20 4218 1 . ASP 21 21 4218 1 . ASN 22 22 4218 1 . ASP 23 23 4218 1 . TYR 24 24 4218 1 . CYS 25 25 4218 1 . LEU 26 26 4218 1 . ARG 27 27 4218 1 . GLU 28 28 4218 1 . CYS 29 29 4218 1 . LYS 30 30 4218 1 . GLN 31 31 4218 1 . GLN 32 32 4218 1 . TYR 33 33 4218 1 . GLY 34 34 4218 1 . LYS 35 35 4218 1 . GLY 36 36 4218 1 . ALA 37 37 4218 1 . GLY 38 38 4218 1 . GLY 39 39 4218 1 . TYR 40 40 4218 1 . CYS 41 41 4218 1 . TYR 42 42 4218 1 . ALA 43 43 4218 1 . PHE 44 44 4218 1 . ALA 45 45 4218 1 . CYS 46 46 4218 1 . TRP 47 47 4218 1 . CYS 48 48 4218 1 . THR 49 49 4218 1 . HIS 50 50 4218 1 . LEU 51 51 4218 1 . TYR 52 52 4218 1 . GLU 53 53 4218 1 . GLN 54 54 4218 1 . ALA 55 55 4218 1 . ILE 56 56 4218 1 . VAL 57 57 4218 1 . TRP 58 58 4218 1 . PRO 59 59 4218 1 . LEU 60 60 4218 1 . PRO 61 61 4218 1 . ASN 62 62 4218 1 . LYS 63 63 4218 1 . ARG 64 64 4218 1 . CYS 65 65 4218 1 . SER 66 66 4218 1 . NH2 67 67 4218 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 4218 _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 $T2CNH . 6878 . . 'Centruroides noxius' 'Mexican scorpion' . . Eukaryota Metazoa Centruroides noxius . . . heart . . . . . . . . . venom . . . . . . . 4218 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 4218 _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 $T2CNH . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4218 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 4218 _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 Wed Jul 13 13:32:02 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 InChI=1/H3N/h1H3 InChI InChI 1.02b 4218 NH2 N SMILES ACDLabs 10.04 4218 NH2 [NH2] SMILES CACTVS 3.341 4218 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 4218 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 4218 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4218 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 4218 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 4218 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4218 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 . 4218 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 4218 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 4218 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 . 4218 NH2 2 . SING N HN2 no N 2 . 4218 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4218 _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 'Toxin 2 from Centruroides noxius hoffmann' . . . 1 $T2CNH . . 1 . . mM . . . . 4218 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 4218 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.0 . n/a 4218 1 pressure 1 . atm 4218 1 temperature 303 . K 4218 1 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 4218 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _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 4218 _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 . 500 . . . 4218 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 4218 _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 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4218 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref _Chem_shift_reference.Entry_ID 4218 _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 $entry_citation . . 1 $entry_citation 4218 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 4218 _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 $chem_shift_ref _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 . 4218 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 LYS HA H 1 4.091 0.03 . 1 . . . . . . . . 4218 1 2 . 1 1 1 1 LYS HB2 H 1 1.775 0.03 . 2 . . . . . . . . 4218 1 3 . 1 1 1 1 LYS HB3 H 1 1.508 0.03 . 2 . . . . . . . . 4218 1 4 . 1 1 1 1 LYS HG2 H 1 0.992 0.03 . 1 . . . . . . . . 4218 1 5 . 1 1 1 1 LYS HG3 H 1 0.992 0.03 . 1 . . . . . . . . 4218 1 6 . 1 1 1 1 LYS HD2 H 1 1.591 0.03 . 1 . . . . . . . . 4218 1 7 . 1 1 1 1 LYS HD3 H 1 1.591 0.03 . 1 . . . . . . . . 4218 1 8 . 1 1 2 2 GLU H H 1 8.007 0.03 . 1 . . . . . . . . 4218 1 9 . 1 1 2 2 GLU HA H 1 4.605 0.03 . 1 . . . . . . . . 4218 1 10 . 1 1 2 2 GLU HB2 H 1 2.138 0.03 . 2 . . . . . . . . 4218 1 11 . 1 1 2 2 GLU HB3 H 1 1.865 0.03 . 2 . . . . . . . . 4218 1 12 . 1 1 2 2 GLU HG2 H 1 2.338 0.03 . 2 . . . . . . . . 4218 1 13 . 1 1 2 2 GLU HG3 H 1 2.233 0.03 . 2 . . . . . . . . 4218 1 14 . 1 1 3 3 GLY H H 1 7.245 0.03 . 1 . . . . . . . . 4218 1 15 . 1 1 3 3 GLY HA2 H 1 3.352 0.03 . 2 . . . . . . . . 4218 1 16 . 1 1 3 3 GLY HA3 H 1 1.827 0.03 . 2 . . . . . . . . 4218 1 17 . 1 1 4 4 TYR H H 1 9.181 0.03 . 1 . . . . . . . . 4218 1 18 . 1 1 4 4 TYR HA H 1 4.932 0.03 . 1 . . . . . . . . 4218 1 19 . 1 1 4 4 TYR HB2 H 1 3.152 0.03 . 2 . . . . . . . . 4218 1 20 . 1 1 4 4 TYR HB3 H 1 3.048 0.03 . 2 . . . . . . . . 4218 1 21 . 1 1 4 4 TYR HE1 H 1 7.355 0.03 . 1 . . . . . . . . 4218 1 22 . 1 1 4 4 TYR HE2 H 1 7.355 0.03 . 1 . . . . . . . . 4218 1 23 . 1 1 4 4 TYR HD1 H 1 7.602 0.03 . 1 . . . . . . . . 4218 1 24 . 1 1 4 4 TYR HD2 H 1 7.602 0.03 . 1 . . . . . . . . 4218 1 25 . 1 1 5 5 LEU H H 1 7.720 0.03 . 1 . . . . . . . . 4218 1 26 . 1 1 5 5 LEU HA H 1 4.587 0.03 . 1 . . . . . . . . 4218 1 27 . 1 1 5 5 LEU HB2 H 1 1.854 0.03 . 2 . . . . . . . . 4218 1 28 . 1 1 5 5 LEU HB3 H 1 1.702 0.03 . 2 . . . . . . . . 4218 1 29 . 1 1 5 5 LEU HG H 1 1.421 0.03 . 1 . . . . . . . . 4218 1 30 . 1 1 5 5 LEU HD11 H 1 0.651 0.03 . 2 . . . . . . . . 4218 1 31 . 1 1 5 5 LEU HD12 H 1 0.651 0.03 . 2 . . . . . . . . 4218 1 32 . 1 1 5 5 LEU HD13 H 1 0.651 0.03 . 2 . . . . . . . . 4218 1 33 . 1 1 5 5 LEU HD21 H 1 0.067 0.03 . 2 . . . . . . . . 4218 1 34 . 1 1 5 5 LEU HD22 H 1 0.067 0.03 . 2 . . . . . . . . 4218 1 35 . 1 1 5 5 LEU HD23 H 1 0.067 0.03 . 2 . . . . . . . . 4218 1 36 . 1 1 6 6 VAL H H 1 7.104 0.03 . 1 . . . . . . . . 4218 1 37 . 1 1 6 6 VAL HA H 1 5.213 0.03 . 1 . . . . . . . . 4218 1 38 . 1 1 6 6 VAL HB H 1 2.059 0.03 . 1 . . . . . . . . 4218 1 39 . 1 1 6 6 VAL HG11 H 1 1.059 0.03 . 2 . . . . . . . . 4218 1 40 . 1 1 6 6 VAL HG12 H 1 1.059 0.03 . 2 . . . . . . . . 4218 1 41 . 1 1 6 6 VAL HG13 H 1 1.059 0.03 . 2 . . . . . . . . 4218 1 42 . 1 1 6 6 VAL HG21 H 1 0.808 0.03 . 2 . . . . . . . . 4218 1 43 . 1 1 6 6 VAL HG22 H 1 0.808 0.03 . 2 . . . . . . . . 4218 1 44 . 1 1 6 6 VAL HG23 H 1 0.808 0.03 . 2 . . . . . . . . 4218 1 45 . 1 1 7 7 ASP H H 1 8.581 0.03 . 1 . . . . . . . . 4218 1 46 . 1 1 7 7 ASP HA H 1 4.909 0.03 . 1 . . . . . . . . 4218 1 47 . 1 1 7 7 ASP HB2 H 1 3.190 0.03 . 2 . . . . . . . . 4218 1 48 . 1 1 7 7 ASP HB3 H 1 2.497 0.03 . 2 . . . . . . . . 4218 1 49 . 1 1 8 8 LYS H H 1 9.090 0.03 . 1 . . . . . . . . 4218 1 50 . 1 1 8 8 LYS HA H 1 3.977 0.03 . 1 . . . . . . . . 4218 1 51 . 1 1 8 8 LYS HB2 H 1 1.903 0.03 . 2 . . . . . . . . 4218 1 52 . 1 1 8 8 LYS HB3 H 1 1.863 0.03 . 2 . . . . . . . . 4218 1 53 . 1 1 8 8 LYS HG2 H 1 1.584 0.03 . 2 . . . . . . . . 4218 1 54 . 1 1 8 8 LYS HG3 H 1 1.475 0.03 . 2 . . . . . . . . 4218 1 55 . 1 1 8 8 LYS HD2 H 1 1.753 0.03 . 1 . . . . . . . . 4218 1 56 . 1 1 8 8 LYS HD3 H 1 1.753 0.03 . 1 . . . . . . . . 4218 1 57 . 1 1 9 9 ASN H H 1 8.778 0.03 . 1 . . . . . . . . 4218 1 58 . 1 1 9 9 ASN HA H 1 4.728 0.03 . 1 . . . . . . . . 4218 1 59 . 1 1 9 9 ASN HB2 H 1 3.016 0.03 . 2 . . . . . . . . 4218 1 60 . 1 1 9 9 ASN HB3 H 1 2.842 0.03 . 2 . . . . . . . . 4218 1 61 . 1 1 10 10 THR H H 1 7.868 0.03 . 1 . . . . . . . . 4218 1 62 . 1 1 10 10 THR HA H 1 4.473 0.03 . 1 . . . . . . . . 4218 1 63 . 1 1 10 10 THR HB H 1 4.566 0.03 . 1 . . . . . . . . 4218 1 64 . 1 1 10 10 THR HG21 H 1 1.172 0.03 . 1 . . . . . . . . 4218 1 65 . 1 1 10 10 THR HG22 H 1 1.172 0.03 . 1 . . . . . . . . 4218 1 66 . 1 1 10 10 THR HG23 H 1 1.172 0.03 . 1 . . . . . . . . 4218 1 67 . 1 1 11 11 GLY H H 1 8.817 0.03 . 1 . . . . . . . . 4218 1 68 . 1 1 11 11 GLY HA2 H 1 4.301 0.03 . 2 . . . . . . . . 4218 1 69 . 1 1 11 11 GLY HA3 H 1 3.574 0.03 . 2 . . . . . . . . 4218 1 70 . 1 1 12 12 CYS H H 1 8.100 0.03 . 1 . . . . . . . . 4218 1 71 . 1 1 12 12 CYS HA H 1 4.988 0.03 . 1 . . . . . . . . 4218 1 72 . 1 1 12 12 CYS HB2 H 1 3.591 0.03 . 2 . . . . . . . . 4218 1 73 . 1 1 12 12 CYS HB3 H 1 2.904 0.03 . 2 . . . . . . . . 4218 1 74 . 1 1 14 14 TYR H H 1 9.240 0.03 . 1 . . . . . . . . 4218 1 75 . 1 1 14 14 TYR HA H 1 4.643 0.03 . 1 . . . . . . . . 4218 1 76 . 1 1 14 14 TYR HB2 H 1 2.884 0.03 . 1 . . . . . . . . 4218 1 77 . 1 1 14 14 TYR HB3 H 1 2.884 0.03 . 1 . . . . . . . . 4218 1 78 . 1 1 14 14 TYR HE1 H 1 6.618 0.03 . 1 . . . . . . . . 4218 1 79 . 1 1 14 14 TYR HE2 H 1 6.618 0.03 . 1 . . . . . . . . 4218 1 80 . 1 1 14 14 TYR HD1 H 1 7.061 0.03 . 1 . . . . . . . . 4218 1 81 . 1 1 14 14 TYR HD2 H 1 7.061 0.03 . 1 . . . . . . . . 4218 1 82 . 1 1 16 16 CYS H H 1 8.192 0.03 . 1 . . . . . . . . 4218 1 83 . 1 1 16 16 CYS HA H 1 4.846 0.03 . 1 . . . . . . . . 4218 1 84 . 1 1 16 16 CYS HB2 H 1 3.327 0.03 . 2 . . . . . . . . 4218 1 85 . 1 1 16 16 CYS HB3 H 1 3.163 0.03 . 2 . . . . . . . . 4218 1 86 . 1 1 17 17 LEU H H 1 8.266 0.03 . 1 . . . . . . . . 4218 1 87 . 1 1 17 17 LEU HA H 1 4.671 0.03 . 1 . . . . . . . . 4218 1 88 . 1 1 17 17 LEU HG H 1 1.252 0.03 . 1 . . . . . . . . 4218 1 89 . 1 1 17 17 LEU HD11 H 1 0.524 0.03 . 2 . . . . . . . . 4218 1 90 . 1 1 17 17 LEU HD12 H 1 0.524 0.03 . 2 . . . . . . . . 4218 1 91 . 1 1 17 17 LEU HD13 H 1 0.524 0.03 . 2 . . . . . . . . 4218 1 92 . 1 1 17 17 LEU HD21 H 1 0.373 0.03 . 2 . . . . . . . . 4218 1 93 . 1 1 17 17 LEU HD22 H 1 0.373 0.03 . 2 . . . . . . . . 4218 1 94 . 1 1 17 17 LEU HD23 H 1 0.373 0.03 . 2 . . . . . . . . 4218 1 95 . 1 1 19 19 LEU H H 1 8.310 0.03 . 1 . . . . . . . . 4218 1 96 . 1 1 19 19 LEU HA H 1 3.690 0.03 . 1 . . . . . . . . 4218 1 97 . 1 1 19 19 LEU HB2 H 1 1.718 0.03 . 2 . . . . . . . . 4218 1 98 . 1 1 19 19 LEU HB3 H 1 1.393 0.03 . 2 . . . . . . . . 4218 1 99 . 1 1 19 19 LEU HG H 1 1.492 0.03 . 1 . . . . . . . . 4218 1 100 . 1 1 19 19 LEU HD11 H 1 0.734 0.03 . 2 . . . . . . . . 4218 1 101 . 1 1 19 19 LEU HD12 H 1 0.734 0.03 . 2 . . . . . . . . 4218 1 102 . 1 1 19 19 LEU HD13 H 1 0.734 0.03 . 2 . . . . . . . . 4218 1 103 . 1 1 19 19 LEU HD21 H 1 0.124 0.03 . 2 . . . . . . . . 4218 1 104 . 1 1 19 19 LEU HD22 H 1 0.124 0.03 . 2 . . . . . . . . 4218 1 105 . 1 1 19 19 LEU HD23 H 1 0.124 0.03 . 2 . . . . . . . . 4218 1 106 . 1 1 20 20 GLY H H 1 9.046 0.03 . 1 . . . . . . . . 4218 1 107 . 1 1 20 20 GLY HA2 H 1 4.337 0.03 . 2 . . . . . . . . 4218 1 108 . 1 1 20 20 GLY HA3 H 1 3.682 0.03 . 2 . . . . . . . . 4218 1 109 . 1 1 21 21 ASP H H 1 8.581 0.03 . 1 . . . . . . . . 4218 1 110 . 1 1 21 21 ASP HA H 1 4.676 0.03 . 1 . . . . . . . . 4218 1 111 . 1 1 21 21 ASP HB2 H 1 2.806 0.03 . 2 . . . . . . . . 4218 1 112 . 1 1 21 21 ASP HB3 H 1 2.693 0.03 . 2 . . . . . . . . 4218 1 113 . 1 1 22 22 ASN H H 1 9.166 0.03 . 1 . . . . . . . . 4218 1 114 . 1 1 22 22 ASN HA H 1 4.842 0.03 . 1 . . . . . . . . 4218 1 115 . 1 1 22 22 ASN HB2 H 1 3.023 0.03 . 2 . . . . . . . . 4218 1 116 . 1 1 22 22 ASN HB3 H 1 2.675 0.03 . 2 . . . . . . . . 4218 1 117 . 1 1 23 23 ASP H H 1 9.057 0.03 . 1 . . . . . . . . 4218 1 118 . 1 1 23 23 ASP HA H 1 4.555 0.03 . 1 . . . . . . . . 4218 1 119 . 1 1 23 23 ASP HB2 H 1 2.793 0.03 . 1 . . . . . . . . 4218 1 120 . 1 1 23 23 ASP HB3 H 1 2.793 0.03 . 1 . . . . . . . . 4218 1 121 . 1 1 24 24 TYR H H 1 8.065 0.03 . 1 . . . . . . . . 4218 1 122 . 1 1 24 24 TYR HA H 1 4.353 0.03 . 1 . . . . . . . . 4218 1 123 . 1 1 24 24 TYR HB2 H 1 3.282 0.03 . 2 . . . . . . . . 4218 1 124 . 1 1 24 24 TYR HB3 H 1 3.420 0.03 . 2 . . . . . . . . 4218 1 125 . 1 1 24 24 TYR HE1 H 1 6.888 0.03 . 1 . . . . . . . . 4218 1 126 . 1 1 24 24 TYR HE2 H 1 6.888 0.03 . 1 . . . . . . . . 4218 1 127 . 1 1 24 24 TYR HD1 H 1 7.119 0.03 . 1 . . . . . . . . 4218 1 128 . 1 1 24 24 TYR HD2 H 1 7.119 0.03 . 1 . . . . . . . . 4218 1 129 . 1 1 25 25 CYS H H 1 8.215 0.03 . 1 . . . . . . . . 4218 1 130 . 1 1 25 25 CYS HA H 1 4.246 0.03 . 1 . . . . . . . . 4218 1 131 . 1 1 25 25 CYS HB2 H 1 2.495 0.03 . 2 . . . . . . . . 4218 1 132 . 1 1 25 25 CYS HB3 H 1 2.732 0.03 . 2 . . . . . . . . 4218 1 133 . 1 1 26 26 LEU H H 1 8.261 0.03 . 1 . . . . . . . . 4218 1 134 . 1 1 26 26 LEU HA H 1 3.741 0.03 . 1 . . . . . . . . 4218 1 135 . 1 1 26 26 LEU HB2 H 1 1.754 0.03 . 2 . . . . . . . . 4218 1 136 . 1 1 26 26 LEU HB3 H 1 2.061 0.03 . 2 . . . . . . . . 4218 1 137 . 1 1 26 26 LEU HG H 1 1.584 0.03 . 1 . . . . . . . . 4218 1 138 . 1 1 26 26 LEU HD11 H 1 1.066 0.03 . 2 . . . . . . . . 4218 1 139 . 1 1 26 26 LEU HD12 H 1 1.066 0.03 . 2 . . . . . . . . 4218 1 140 . 1 1 26 26 LEU HD13 H 1 1.066 0.03 . 2 . . . . . . . . 4218 1 141 . 1 1 26 26 LEU HD21 H 1 1.191 0.03 . 2 . . . . . . . . 4218 1 142 . 1 1 26 26 LEU HD22 H 1 1.191 0.03 . 2 . . . . . . . . 4218 1 143 . 1 1 26 26 LEU HD23 H 1 1.191 0.03 . 2 . . . . . . . . 4218 1 144 . 1 1 27 27 ARG H H 1 8.054 0.03 . 1 . . . . . . . . 4218 1 145 . 1 1 27 27 ARG HA H 1 3.882 0.03 . 1 . . . . . . . . 4218 1 146 . 1 1 27 27 ARG HB2 H 1 1.843 0.03 . 2 . . . . . . . . 4218 1 147 . 1 1 27 27 ARG HB3 H 1 1.999 0.03 . 2 . . . . . . . . 4218 1 148 . 1 1 27 27 ARG HG2 H 1 1.184 0.03 . 2 . . . . . . . . 4218 1 149 . 1 1 27 27 ARG HG3 H 1 1.590 0.03 . 2 . . . . . . . . 4218 1 150 . 1 1 28 28 GLU H H 1 8.379 0.03 . 1 . . . . . . . . 4218 1 151 . 1 1 28 28 GLU HA H 1 3.873 0.03 . 1 . . . . . . . . 4218 1 152 . 1 1 28 28 GLU HB2 H 1 1.435 0.03 . 2 . . . . . . . . 4218 1 153 . 1 1 28 28 GLU HB3 H 1 1.680 0.03 . 2 . . . . . . . . 4218 1 154 . 1 1 28 28 GLU HG2 H 1 1.982 0.03 . 1 . . . . . . . . 4218 1 155 . 1 1 28 28 GLU HG3 H 1 1.982 0.03 . 1 . . . . . . . . 4218 1 156 . 1 1 29 29 CYS H H 1 8.712 0.03 . 1 . . . . . . . . 4218 1 157 . 1 1 29 29 CYS HA H 1 4.343 0.03 . 1 . . . . . . . . 4218 1 158 . 1 1 29 29 CYS HB2 H 1 2.797 0.03 . 2 . . . . . . . . 4218 1 159 . 1 1 29 29 CYS HB3 H 1 2.992 0.03 . 2 . . . . . . . . 4218 1 160 . 1 1 30 30 LYS H H 1 7.995 0.03 . 1 . . . . . . . . 4218 1 161 . 1 1 30 30 LYS HA H 1 4.542 0.03 . 1 . . . . . . . . 4218 1 162 . 1 1 30 30 LYS HB2 H 1 1.657 0.03 . 2 . . . . . . . . 4218 1 163 . 1 1 30 30 LYS HB3 H 1 1.788 0.03 . 2 . . . . . . . . 4218 1 164 . 1 1 30 30 LYS HG2 H 1 1.584 0.03 . 1 . . . . . . . . 4218 1 165 . 1 1 30 30 LYS HG3 H 1 1.584 0.03 . 1 . . . . . . . . 4218 1 166 . 1 1 31 31 GLN H H 1 8.212 0.03 . 1 . . . . . . . . 4218 1 167 . 1 1 31 31 GLN HA H 1 3.915 0.03 . 1 . . . . . . . . 4218 1 168 . 1 1 31 31 GLN HB2 H 1 2.112 0.03 . 1 . . . . . . . . 4218 1 169 . 1 1 31 31 GLN HB3 H 1 2.112 0.03 . 1 . . . . . . . . 4218 1 170 . 1 1 31 31 GLN HG2 H 1 2.391 0.03 . 1 . . . . . . . . 4218 1 171 . 1 1 31 31 GLN HG3 H 1 2.391 0.03 . 1 . . . . . . . . 4218 1 172 . 1 1 32 32 GLN H H 1 7.480 0.03 . 1 . . . . . . . . 4218 1 173 . 1 1 32 32 GLN HA H 1 4.138 0.03 . 1 . . . . . . . . 4218 1 174 . 1 1 32 32 GLN HB2 H 1 1.265 0.03 . 2 . . . . . . . . 4218 1 175 . 1 1 32 32 GLN HB3 H 1 1.590 0.03 . 2 . . . . . . . . 4218 1 176 . 1 1 32 32 GLN HG2 H 1 1.761 0.03 . 1 . . . . . . . . 4218 1 177 . 1 1 32 32 GLN HG3 H 1 1.761 0.03 . 1 . . . . . . . . 4218 1 178 . 1 1 33 33 TYR H H 1 8.324 0.03 . 1 . . . . . . . . 4218 1 179 . 1 1 33 33 TYR HA H 1 4.989 0.03 . 1 . . . . . . . . 4218 1 180 . 1 1 33 33 TYR HB2 H 1 2.657 0.03 . 2 . . . . . . . . 4218 1 181 . 1 1 33 33 TYR HB3 H 1 3.385 0.03 . 2 . . . . . . . . 4218 1 182 . 1 1 33 33 TYR HE1 H 1 6.873 0.03 . 1 . . . . . . . . 4218 1 183 . 1 1 33 33 TYR HE2 H 1 6.873 0.03 . 1 . . . . . . . . 4218 1 184 . 1 1 33 33 TYR HD1 H 1 7.240 0.03 . 1 . . . . . . . . 4218 1 185 . 1 1 33 33 TYR HD2 H 1 7.240 0.03 . 1 . . . . . . . . 4218 1 186 . 1 1 34 34 GLY H H 1 7.878 0.03 . 1 . . . . . . . . 4218 1 187 . 1 1 34 34 GLY HA2 H 1 4.710 0.03 . 2 . . . . . . . . 4218 1 188 . 1 1 34 34 GLY HA3 H 1 3.915 0.03 . 2 . . . . . . . . 4218 1 189 . 1 1 35 35 LYS H H 1 8.274 0.03 . 1 . . . . . . . . 4218 1 190 . 1 1 35 35 LYS HA H 1 3.871 0.03 . 1 . . . . . . . . 4218 1 191 . 1 1 35 35 LYS HB2 H 1 1.904 0.03 . 1 . . . . . . . . 4218 1 192 . 1 1 35 35 LYS HB3 H 1 1.904 0.03 . 1 . . . . . . . . 4218 1 193 . 1 1 35 35 LYS HG2 H 1 1.516 0.03 . 3 . . . . . . . . 4218 1 194 . 1 1 35 35 LYS HG3 H 1 1.516 0.03 . 3 . . . . . . . . 4218 1 195 . 1 1 36 36 GLY H H 1 8.693 0.03 . 1 . . . . . . . . 4218 1 196 . 1 1 36 36 GLY HA2 H 1 4.085 0.03 . 2 . . . . . . . . 4218 1 197 . 1 1 36 36 GLY HA3 H 1 3.747 0.03 . 2 . . . . . . . . 4218 1 198 . 1 1 37 37 ALA H H 1 7.735 0.03 . 1 . . . . . . . . 4218 1 199 . 1 1 37 37 ALA HA H 1 4.627 0.03 . 1 . . . . . . . . 4218 1 200 . 1 1 37 37 ALA HB1 H 1 1.386 0.03 . 1 . . . . . . . . 4218 1 201 . 1 1 37 37 ALA HB2 H 1 1.386 0.03 . 1 . . . . . . . . 4218 1 202 . 1 1 37 37 ALA HB3 H 1 1.386 0.03 . 1 . . . . . . . . 4218 1 203 . 1 1 38 38 GLY H H 1 7.831 0.03 . 1 . . . . . . . . 4218 1 204 . 1 1 38 38 GLY HA2 H 1 4.540 0.03 . 2 . . . . . . . . 4218 1 205 . 1 1 38 38 GLY HA3 H 1 3.498 0.03 . 2 . . . . . . . . 4218 1 206 . 1 1 39 39 GLY H H 1 7.921 0.03 . 1 . . . . . . . . 4218 1 207 . 1 1 39 39 GLY HA2 H 1 4.884 0.03 . 2 . . . . . . . . 4218 1 208 . 1 1 39 39 GLY HA3 H 1 4.615 0.03 . 2 . . . . . . . . 4218 1 209 . 1 1 40 40 TYR H H 1 8.941 0.03 . 1 . . . . . . . . 4218 1 210 . 1 1 40 40 TYR HA H 1 4.837 0.03 . 1 . . . . . . . . 4218 1 211 . 1 1 40 40 TYR HB2 H 1 3.305 0.03 . 2 . . . . . . . . 4218 1 212 . 1 1 40 40 TYR HB3 H 1 3.102 0.03 . 2 . . . . . . . . 4218 1 213 . 1 1 40 40 TYR HE1 H 1 6.547 0.03 . 1 . . . . . . . . 4218 1 214 . 1 1 40 40 TYR HE2 H 1 6.547 0.03 . 1 . . . . . . . . 4218 1 215 . 1 1 40 40 TYR HD1 H 1 6.866 0.03 . 1 . . . . . . . . 4218 1 216 . 1 1 40 40 TYR HD2 H 1 6.866 0.03 . 1 . . . . . . . . 4218 1 217 . 1 1 41 41 CYS H H 1 9.296 0.03 . 1 . . . . . . . . 4218 1 218 . 1 1 41 41 CYS HA H 1 5.212 0.03 . 1 . . . . . . . . 4218 1 219 . 1 1 41 41 CYS HB2 H 1 3.872 0.03 . 2 . . . . . . . . 4218 1 220 . 1 1 41 41 CYS HB3 H 1 2.991 0.03 . 2 . . . . . . . . 4218 1 221 . 1 1 42 42 TYR H H 1 9.460 0.03 . 1 . . . . . . . . 4218 1 222 . 1 1 42 42 TYR HA H 1 4.953 0.03 . 1 . . . . . . . . 4218 1 223 . 1 1 42 42 TYR HB2 H 1 2.956 0.03 . 2 . . . . . . . . 4218 1 224 . 1 1 42 42 TYR HB3 H 1 2.734 0.03 . 2 . . . . . . . . 4218 1 225 . 1 1 42 42 TYR HE1 H 1 6.401 0.03 . 1 . . . . . . . . 4218 1 226 . 1 1 42 42 TYR HE2 H 1 6.401 0.03 . 1 . . . . . . . . 4218 1 227 . 1 1 42 42 TYR HD1 H 1 6.828 0.03 . 1 . . . . . . . . 4218 1 228 . 1 1 42 42 TYR HD2 H 1 6.828 0.03 . 1 . . . . . . . . 4218 1 229 . 1 1 43 43 ALA H H 1 9.052 0.03 . 1 . . . . . . . . 4218 1 230 . 1 1 43 43 ALA HA H 1 3.482 0.03 . 1 . . . . . . . . 4218 1 231 . 1 1 43 43 ALA HB1 H 1 1.031 0.03 . 1 . . . . . . . . 4218 1 232 . 1 1 43 43 ALA HB2 H 1 1.031 0.03 . 1 . . . . . . . . 4218 1 233 . 1 1 43 43 ALA HB3 H 1 1.031 0.03 . 1 . . . . . . . . 4218 1 234 . 1 1 44 44 PHE H H 1 6.233 0.03 . 1 . . . . . . . . 4218 1 235 . 1 1 44 44 PHE HA H 1 4.130 0.03 . 1 . . . . . . . . 4218 1 236 . 1 1 44 44 PHE HB2 H 1 3.289 0.03 . 1 . . . . . . . . 4218 1 237 . 1 1 44 44 PHE HB3 H 1 3.289 0.03 . 1 . . . . . . . . 4218 1 238 . 1 1 44 44 PHE HD1 H 1 7.330 0.03 . 1 . . . . . . . . 4218 1 239 . 1 1 44 44 PHE HD2 H 1 7.330 0.03 . 1 . . . . . . . . 4218 1 240 . 1 1 44 44 PHE HE1 H 1 7.370 0.03 . 1 . . . . . . . . 4218 1 241 . 1 1 44 44 PHE HE2 H 1 7.370 0.03 . 1 . . . . . . . . 4218 1 242 . 1 1 45 45 ALA H H 1 8.121 0.03 . 1 . . . . . . . . 4218 1 243 . 1 1 45 45 ALA HA H 1 5.496 0.03 . 1 . . . . . . . . 4218 1 244 . 1 1 45 45 ALA HB1 H 1 1.320 0.03 . 1 . . . . . . . . 4218 1 245 . 1 1 45 45 ALA HB2 H 1 1.320 0.03 . 1 . . . . . . . . 4218 1 246 . 1 1 45 45 ALA HB3 H 1 1.320 0.03 . 1 . . . . . . . . 4218 1 247 . 1 1 46 46 CYS H H 1 8.713 0.03 . 1 . . . . . . . . 4218 1 248 . 1 1 46 46 CYS HA H 1 5.295 0.03 . 1 . . . . . . . . 4218 1 249 . 1 1 46 46 CYS HB2 H 1 2.840 0.03 . 2 . . . . . . . . 4218 1 250 . 1 1 46 46 CYS HB3 H 1 2.702 0.03 . 2 . . . . . . . . 4218 1 251 . 1 1 47 47 TRP H H 1 9.739 0.03 . 1 . . . . . . . . 4218 1 252 . 1 1 47 47 TRP HA H 1 4.622 0.03 . 1 . . . . . . . . 4218 1 253 . 1 1 47 47 TRP HB2 H 1 2.813 0.03 . 2 . . . . . . . . 4218 1 254 . 1 1 47 47 TRP HB3 H 1 2.580 0.03 . 2 . . . . . . . . 4218 1 255 . 1 1 47 47 TRP HD1 H 1 6.168 0.03 . 1 . . . . . . . . 4218 1 256 . 1 1 47 47 TRP HE3 H 1 5.508 0.03 . 1 . . . . . . . . 4218 1 257 . 1 1 47 47 TRP HE1 H 1 10.173 0.03 . 1 . . . . . . . . 4218 1 258 . 1 1 47 47 TRP HZ3 H 1 6.648 0.03 . 1 . . . . . . . . 4218 1 259 . 1 1 47 47 TRP HZ2 H 1 7.124 0.03 . 1 . . . . . . . . 4218 1 260 . 1 1 47 47 TRP HH2 H 1 7.050 0.03 . 1 . . . . . . . . 4218 1 261 . 1 1 48 48 CYS H H 1 8.637 0.03 . 1 . . . . . . . . 4218 1 262 . 1 1 48 48 CYS HA H 1 5.671 0.03 . 1 . . . . . . . . 4218 1 263 . 1 1 48 48 CYS HB2 H 1 3.283 0.03 . 2 . . . . . . . . 4218 1 264 . 1 1 48 48 CYS HB3 H 1 2.231 0.03 . 2 . . . . . . . . 4218 1 265 . 1 1 49 49 THR H H 1 8.051 0.03 . 1 . . . . . . . . 4218 1 266 . 1 1 49 49 THR HA H 1 4.537 0.03 . 1 . . . . . . . . 4218 1 267 . 1 1 49 49 THR HB H 1 4.090 0.03 . 1 . . . . . . . . 4218 1 268 . 1 1 49 49 THR HG21 H 1 1.184 0.03 . 1 . . . . . . . . 4218 1 269 . 1 1 49 49 THR HG22 H 1 1.184 0.03 . 1 . . . . . . . . 4218 1 270 . 1 1 49 49 THR HG23 H 1 1.184 0.03 . 1 . . . . . . . . 4218 1 271 . 1 1 50 50 HIS H H 1 8.830 0.03 . 1 . . . . . . . . 4218 1 272 . 1 1 50 50 HIS HA H 1 4.082 0.03 . 1 . . . . . . . . 4218 1 273 . 1 1 50 50 HIS HB2 H 1 3.468 0.03 . 2 . . . . . . . . 4218 1 274 . 1 1 50 50 HIS HB3 H 1 3.424 0.03 . 2 . . . . . . . . 4218 1 275 . 1 1 50 50 HIS HD2 H 1 7.221 0.03 . 1 . . . . . . . . 4218 1 276 . 1 1 50 50 HIS HE1 H 1 8.586 0.03 . 1 . . . . . . . . 4218 1 277 . 1 1 51 51 LEU H H 1 8.163 0.03 . 1 . . . . . . . . 4218 1 278 . 1 1 51 51 LEU HA H 1 4.182 0.03 . 1 . . . . . . . . 4218 1 279 . 1 1 51 51 LEU HB2 H 1 0.926 0.03 . 2 . . . . . . . . 4218 1 280 . 1 1 51 51 LEU HB3 H 1 0.698 0.03 . 2 . . . . . . . . 4218 1 281 . 1 1 51 51 LEU HG H 1 0.878 0.03 . 1 . . . . . . . . 4218 1 282 . 1 1 51 51 LEU HD11 H 1 0.034 0.03 . 2 . . . . . . . . 4218 1 283 . 1 1 51 51 LEU HD12 H 1 0.034 0.03 . 2 . . . . . . . . 4218 1 284 . 1 1 51 51 LEU HD13 H 1 0.034 0.03 . 2 . . . . . . . . 4218 1 285 . 1 1 51 51 LEU HD21 H 1 -0.401 0.03 . 2 . . . . . . . . 4218 1 286 . 1 1 51 51 LEU HD22 H 1 -0.401 0.03 . 2 . . . . . . . . 4218 1 287 . 1 1 51 51 LEU HD23 H 1 -0.401 0.03 . 2 . . . . . . . . 4218 1 288 . 1 1 52 52 TYR H H 1 7.849 0.03 . 1 . . . . . . . . 4218 1 289 . 1 1 52 52 TYR HA H 1 4.585 0.03 . 1 . . . . . . . . 4218 1 290 . 1 1 52 52 TYR HB2 H 1 3.287 0.03 . 2 . . . . . . . . 4218 1 291 . 1 1 52 52 TYR HB3 H 1 3.181 0.03 . 2 . . . . . . . . 4218 1 292 . 1 1 52 52 TYR HE1 H 1 7.001 0.03 . 1 . . . . . . . . 4218 1 293 . 1 1 52 52 TYR HE2 H 1 7.001 0.03 . 1 . . . . . . . . 4218 1 294 . 1 1 52 52 TYR HD1 H 1 7.328 0.03 . 1 . . . . . . . . 4218 1 295 . 1 1 52 52 TYR HD2 H 1 7.328 0.03 . 1 . . . . . . . . 4218 1 296 . 1 1 53 53 GLU H H 1 8.712 0.03 . 1 . . . . . . . . 4218 1 297 . 1 1 53 53 GLU HA H 1 3.794 0.03 . 1 . . . . . . . . 4218 1 298 . 1 1 53 53 GLU HB2 H 1 2.055 0.03 . 1 . . . . . . . . 4218 1 299 . 1 1 53 53 GLU HB3 H 1 2.055 0.03 . 1 . . . . . . . . 4218 1 300 . 1 1 53 53 GLU HG2 H 1 2.440 0.03 . 1 . . . . . . . . 4218 1 301 . 1 1 53 53 GLU HG3 H 1 2.440 0.03 . 1 . . . . . . . . 4218 1 302 . 1 1 54 54 GLN H H 1 7.844 0.03 . 1 . . . . . . . . 4218 1 303 . 1 1 54 54 GLN HA H 1 4.335 0.03 . 1 . . . . . . . . 4218 1 304 . 1 1 54 54 GLN HB2 H 1 2.323 0.03 . 2 . . . . . . . . 4218 1 305 . 1 1 54 54 GLN HB3 H 1 2.024 0.03 . 2 . . . . . . . . 4218 1 306 . 1 1 54 54 GLN HG2 H 1 2.444 0.03 . 1 . . . . . . . . 4218 1 307 . 1 1 54 54 GLN HG3 H 1 2.444 0.03 . 1 . . . . . . . . 4218 1 308 . 1 1 55 55 ALA H H 1 7.375 0.03 . 1 . . . . . . . . 4218 1 309 . 1 1 55 55 ALA HA H 1 4.007 0.03 . 1 . . . . . . . . 4218 1 310 . 1 1 55 55 ALA HB1 H 1 0.837 0.03 . 1 . . . . . . . . 4218 1 311 . 1 1 55 55 ALA HB2 H 1 0.837 0.03 . 1 . . . . . . . . 4218 1 312 . 1 1 55 55 ALA HB3 H 1 0.837 0.03 . 1 . . . . . . . . 4218 1 313 . 1 1 56 56 ILE H H 1 8.597 0.03 . 1 . . . . . . . . 4218 1 314 . 1 1 56 56 ILE HA H 1 4.238 0.03 . 1 . . . . . . . . 4218 1 315 . 1 1 56 56 ILE HB H 1 1.868 0.03 . 1 . . . . . . . . 4218 1 316 . 1 1 56 56 ILE HG21 H 1 0.873 0.03 . 1 . . . . . . . . 4218 1 317 . 1 1 56 56 ILE HG22 H 1 0.873 0.03 . 1 . . . . . . . . 4218 1 318 . 1 1 56 56 ILE HG23 H 1 0.873 0.03 . 1 . . . . . . . . 4218 1 319 . 1 1 56 56 ILE HG12 H 1 1.298 0.03 . 1 . . . . . . . . 4218 1 320 . 1 1 56 56 ILE HG13 H 1 1.298 0.03 . 1 . . . . . . . . 4218 1 321 . 1 1 56 56 ILE HD11 H 1 0.930 0.03 . 1 . . . . . . . . 4218 1 322 . 1 1 56 56 ILE HD12 H 1 0.930 0.03 . 1 . . . . . . . . 4218 1 323 . 1 1 56 56 ILE HD13 H 1 0.930 0.03 . 1 . . . . . . . . 4218 1 324 . 1 1 57 57 VAL H H 1 8.197 0.03 . 1 . . . . . . . . 4218 1 325 . 1 1 57 57 VAL HA H 1 4.629 0.03 . 1 . . . . . . . . 4218 1 326 . 1 1 57 57 VAL HB H 1 2.307 0.03 . 1 . . . . . . . . 4218 1 327 . 1 1 57 57 VAL HG11 H 1 0.690 0.03 . 2 . . . . . . . . 4218 1 328 . 1 1 57 57 VAL HG12 H 1 0.690 0.03 . 2 . . . . . . . . 4218 1 329 . 1 1 57 57 VAL HG13 H 1 0.690 0.03 . 2 . . . . . . . . 4218 1 330 . 1 1 57 57 VAL HG21 H 1 0.116 0.03 . 2 . . . . . . . . 4218 1 331 . 1 1 57 57 VAL HG22 H 1 0.116 0.03 . 2 . . . . . . . . 4218 1 332 . 1 1 57 57 VAL HG23 H 1 0.116 0.03 . 2 . . . . . . . . 4218 1 333 . 1 1 58 58 TRP H H 1 8.552 0.03 . 1 . . . . . . . . 4218 1 334 . 1 1 58 58 TRP HA H 1 4.093 0.03 . 1 . . . . . . . . 4218 1 335 . 1 1 58 58 TRP HB2 H 1 3.029 0.03 . 2 . . . . . . . . 4218 1 336 . 1 1 58 58 TRP HB3 H 1 3.441 0.03 . 2 . . . . . . . . 4218 1 337 . 1 1 58 58 TRP HD1 H 1 7.316 0.03 . 1 . . . . . . . . 4218 1 338 . 1 1 58 58 TRP HE1 H 1 10.125 0.03 . 1 . . . . . . . . 4218 1 339 . 1 1 58 58 TRP HZ2 H 1 7.638 0.03 . 1 . . . . . . . . 4218 1 340 . 1 1 59 59 PRO HA H 1 3.686 0.03 . 1 . . . . . . . . 4218 1 341 . 1 1 59 59 PRO HB2 H 1 1.402 0.03 . 2 . . . . . . . . 4218 1 342 . 1 1 59 59 PRO HB3 H 1 1.313 0.03 . 2 . . . . . . . . 4218 1 343 . 1 1 59 59 PRO HG2 H 1 1.087 0.03 . 1 . . . . . . . . 4218 1 344 . 1 1 59 59 PRO HG3 H 1 1.087 0.03 . 1 . . . . . . . . 4218 1 345 . 1 1 59 59 PRO HD2 H 1 3.390 0.03 . 2 . . . . . . . . 4218 1 346 . 1 1 59 59 PRO HD3 H 1 3.190 0.03 . 2 . . . . . . . . 4218 1 347 . 1 1 60 60 LEU H H 1 8.867 0.03 . 1 . . . . . . . . 4218 1 348 . 1 1 60 60 LEU HA H 1 4.581 0.03 . 1 . . . . . . . . 4218 1 349 . 1 1 60 60 LEU HB2 H 1 1.920 0.03 . 2 . . . . . . . . 4218 1 350 . 1 1 60 60 LEU HB3 H 1 1.638 0.03 . 2 . . . . . . . . 4218 1 351 . 1 1 60 60 LEU HG H 1 1.719 0.03 . 1 . . . . . . . . 4218 1 352 . 1 1 60 60 LEU HD11 H 1 0.959 0.03 . 2 . . . . . . . . 4218 1 353 . 1 1 60 60 LEU HD12 H 1 0.959 0.03 . 2 . . . . . . . . 4218 1 354 . 1 1 60 60 LEU HD13 H 1 0.959 0.03 . 2 . . . . . . . . 4218 1 355 . 1 1 60 60 LEU HD21 H 1 0.873 0.03 . 2 . . . . . . . . 4218 1 356 . 1 1 60 60 LEU HD22 H 1 0.873 0.03 . 2 . . . . . . . . 4218 1 357 . 1 1 60 60 LEU HD23 H 1 0.873 0.03 . 2 . . . . . . . . 4218 1 358 . 1 1 61 61 PRO HA H 1 4.188 0.03 . 1 . . . . . . . . 4218 1 359 . 1 1 61 61 PRO HB2 H 1 2.266 0.03 . 2 . . . . . . . . 4218 1 360 . 1 1 61 61 PRO HB3 H 1 1.887 0.03 . 2 . . . . . . . . 4218 1 361 . 1 1 61 61 PRO HG2 H 1 2.049 0.03 . 1 . . . . . . . . 4218 1 362 . 1 1 61 61 PRO HG3 H 1 2.049 0.03 . 1 . . . . . . . . 4218 1 363 . 1 1 61 61 PRO HD2 H 1 3.884 0.03 . 2 . . . . . . . . 4218 1 364 . 1 1 61 61 PRO HD3 H 1 3.739 0.03 . 2 . . . . . . . . 4218 1 365 . 1 1 62 62 ASN H H 1 8.309 0.03 . 1 . . . . . . . . 4218 1 366 . 1 1 62 62 ASN HA H 1 4.682 0.03 . 1 . . . . . . . . 4218 1 367 . 1 1 62 62 ASN HB2 H 1 2.868 0.03 . 1 . . . . . . . . 4218 1 368 . 1 1 62 62 ASN HB3 H 1 2.868 0.03 . 1 . . . . . . . . 4218 1 369 . 1 1 63 63 LYS H H 1 7.048 0.03 . 1 . . . . . . . . 4218 1 370 . 1 1 63 63 LYS HA H 1 4.517 0.03 . 1 . . . . . . . . 4218 1 371 . 1 1 64 64 ARG H H 1 8.581 0.03 . 1 . . . . . . . . 4218 1 372 . 1 1 64 64 ARG HA H 1 4.493 0.03 . 1 . . . . . . . . 4218 1 373 . 1 1 64 64 ARG HB2 H 1 1.819 0.03 . 2 . . . . . . . . 4218 1 374 . 1 1 64 64 ARG HB3 H 1 1.722 0.03 . 2 . . . . . . . . 4218 1 375 . 1 1 64 64 ARG HG2 H 1 1.612 0.03 . 1 . . . . . . . . 4218 1 376 . 1 1 64 64 ARG HG3 H 1 1.612 0.03 . 1 . . . . . . . . 4218 1 377 . 1 1 65 65 CYS H H 1 8.812 0.03 . 1 . . . . . . . . 4218 1 378 . 1 1 65 65 CYS HA H 1 4.769 0.03 . 1 . . . . . . . . 4218 1 379 . 1 1 65 65 CYS HB2 H 1 3.299 0.03 . 2 . . . . . . . . 4218 1 380 . 1 1 65 65 CYS HB3 H 1 3.142 0.03 . 2 . . . . . . . . 4218 1 381 . 1 1 66 66 SER H H 1 8.793 0.03 . 1 . . . . . . . . 4218 1 382 . 1 1 66 66 SER HA H 1 4.516 0.03 . 1 . . . . . . . . 4218 1 383 . 1 1 66 66 SER HB2 H 1 3.980 0.03 . 2 . . . . . . . . 4218 1 384 . 1 1 66 66 SER HB3 H 1 3.933 0.03 . 2 . . . . . . . . 4218 1 stop_ save_