data_15983 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15983 _Entry.Title ; NMR SOLUTION STRUCTURE FOR ShK-192: A POTENT KV1.3-SPECIFIC IMMUNOSUPPRESSIVE POLYPEPTIDE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-10-09 _Entry.Accession_date 2008-10-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Charles Galea . A. . 15983 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Protein . 15983 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15983 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 35 15983 '15N chemical shifts' 33 15983 '1H chemical shifts' 268 15983 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 2 . . 2010-06-02 2008-10-09 update BMRB 'edit assembly name' 15983 1 . . 2009-04-02 2008-10-09 original author 'original release' 15983 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K9E 'BMRB Entry Tracking System' 15983 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15983 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19122005 _Citation.Full_citation . _Citation.Title 'Engineering a stable and selective peptide blocker of the Kv1.3 channel in T lymphocytes' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Pharmacol.' _Citation.Journal_name_full . _Citation.Journal_volume 75 _Citation.Journal_issue 4 _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 762 _Citation.Page_last 773 _Citation.Year 2009 _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 M. Pennington . W. . 15983 1 2 C. Beeton . . . 15983 1 3 C. Galea . A. . 15983 1 4 B. Smith . J. . 15983 1 5 V. Chi . . . 15983 1 6 K. Monaghan . P. . 15983 1 7 A. Garcia . . . 15983 1 8 S. Rangaraju . . . 15983 1 9 A. Giuffrida . . . 15983 1 10 D. Plank . . . 15983 1 11 G. Crossley . . . 15983 1 12 D. Nugent . . . 15983 1 13 I. Khaytin . . . 15983 1 14 Y. LeFievre . . . 15983 1 15 I. Peshenko . . . 15983 1 16 C. Dixon . . . 15983 1 17 S. Chauhan . . . 15983 1 18 A. Orzel . . . 15983 1 19 T. Inoue . . . 15983 1 20 X. Hu . . . 15983 1 21 R. Moore . V. . 15983 1 22 R. Norton . S. . 15983 1 23 K. Chandy . G. . 15983 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15983 _Assembly.ID 1 _Assembly.Name ShK-192 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Analogue of the potassium channel inhibitor ShK containing Met21Nle mutation and N-terminal adduct (p-phosphonophenylalanine-amino-ethyloxy-ethyloxy-acetyl-)' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 ShK-192 1 $ShK-192 A . yes native no no . . . 15983 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 36 36 SG 1 . 3 CYS SG 1 . 35 CYS SG 15983 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 29 29 SG 1 . 12 CYS SG 1 . 28 CYS SG 15983 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 33 33 SG 1 . 17 CYS SG 1 . 32 CYS SG 15983 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Potassium channel inhibitor' 15983 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ShK-192 _Entity.Sf_category entity _Entity.Sf_framecode ShK-192 _Entity.Entry_ID 15983 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ShK-192 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XRSCIDTIPKSRCTAFQCKH SXKYRLSFCRKTCGTCX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'Residue Met21 in native ShK has been substituted by norleucine (NLE)' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4782.929 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The first residue PFX is p-PhosphonoPhenylalanine-amino-ethyloxy-ethyloxy-acetyl.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1ROO . "Nmr Solution Structure Of Shk Toxin, Nmr, 20 Structures" . . . . . 94.59 35 97.14 97.14 5.07e-14 . . . . 15983 1 2 no PDB 2K9E . "Nmr Solution Structure For Shk-192: A Potent Kv1.3-Specific Immunosuppressive Polypeptide" . . . . . 94.59 37 100.00 100.00 8.00e-14 . . . . 15983 1 3 no PDB 4LFQ . "High Resolution X-ray Crystal Structure Of L-shk Toxin" . . . . . 94.59 35 97.14 97.14 5.07e-14 . . . . 15983 1 4 no PDB 4LFS . "High Resolution X-ray Structure Of Racemic Shk Toxin" . . . . . 94.59 35 97.14 97.14 5.07e-14 . . . . 15983 1 5 no DBJ BAJ23160 . "potassium channel peptide toxin [Stichodactyla mertensii]" . . . . . 94.59 74 97.14 97.14 6.85e-15 . . . . 15983 1 6 no SP E2S063 . "RecName: Full=Kappa-stichotoxin-Smt1a; Short=Kappa-SHTX-Smt1a; AltName: Full=Kappa-stichotoxin-Sm1a; Short=Kappa-SHTX-Sm1a; Alt" . . . . . 94.59 74 97.14 97.14 6.85e-15 . . . . 15983 1 7 no SP P29187 . "RecName: Full=Kappa-stichotoxin-She3a; Short=Kappa-SHTX-She3a; AltName: Full=Potassium channel toxin ShK" . . . . . 94.59 35 97.14 97.14 5.07e-14 . . . . 15983 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 0 PFX . 15983 1 2 1 ARG . 15983 1 3 2 SER . 15983 1 4 3 CYS . 15983 1 5 4 ILE . 15983 1 6 5 ASP . 15983 1 7 6 THR . 15983 1 8 7 ILE . 15983 1 9 8 PRO . 15983 1 10 9 LYS . 15983 1 11 10 SER . 15983 1 12 11 ARG . 15983 1 13 12 CYS . 15983 1 14 13 THR . 15983 1 15 14 ALA . 15983 1 16 15 PHE . 15983 1 17 16 GLN . 15983 1 18 17 CYS . 15983 1 19 18 LYS . 15983 1 20 19 HIS . 15983 1 21 20 SER . 15983 1 22 21 NLE . 15983 1 23 22 LYS . 15983 1 24 23 TYR . 15983 1 25 24 ARG . 15983 1 26 25 LEU . 15983 1 27 26 SER . 15983 1 28 27 PHE . 15983 1 29 28 CYS . 15983 1 30 29 ARG . 15983 1 31 30 LYS . 15983 1 32 31 THR . 15983 1 33 32 CYS . 15983 1 34 33 GLY . 15983 1 35 34 THR . 15983 1 36 35 CYS . 15983 1 37 36 NH2 . 15983 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 . PFX 1 1 15983 1 . ARG 2 2 15983 1 . SER 3 3 15983 1 . CYS 4 4 15983 1 . ILE 5 5 15983 1 . ASP 6 6 15983 1 . THR 7 7 15983 1 . ILE 8 8 15983 1 . PRO 9 9 15983 1 . LYS 10 10 15983 1 . SER 11 11 15983 1 . ARG 12 12 15983 1 . CYS 13 13 15983 1 . THR 14 14 15983 1 . ALA 15 15 15983 1 . PHE 16 16 15983 1 . GLN 17 17 15983 1 . CYS 18 18 15983 1 . LYS 19 19 15983 1 . HIS 20 20 15983 1 . SER 21 21 15983 1 . NLE 22 22 15983 1 . LYS 23 23 15983 1 . TYR 24 24 15983 1 . ARG 25 25 15983 1 . LEU 26 26 15983 1 . SER 27 27 15983 1 . PHE 28 28 15983 1 . CYS 29 29 15983 1 . ARG 30 30 15983 1 . LYS 31 31 15983 1 . THR 32 32 15983 1 . CYS 33 33 15983 1 . GLY 34 34 15983 1 . THR 35 35 15983 1 . CYS 36 36 15983 1 . NH2 37 37 15983 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 15983 _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 $ShK-192 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15983 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 15983 _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 $ShK-192 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15983 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 15983 _Chem_comp.ID NLE _Chem_comp.Provenance . _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code NLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code NLE _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 LEU _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 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 . _Chem_comp.Processing_site EBI _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 Jan 11 16:39:23 2012 ; _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 CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 15983 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15983 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 15983 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 15983 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 15983 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 15983 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 15983 NLE 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 '(2S)-2-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15983 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 15983 NLE 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 . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 15983 NLE CA . CA . . C . . S 0 . . . . no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 15983 NLE C . C . . C . . N 0 . . . . no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 15983 NLE O . O . . O . . N 0 . . . . no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 15983 NLE OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 15983 NLE CB . CB . . C . . N 0 . . . . no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 15983 NLE CG . CG . . C . . N 0 . . . . no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 15983 NLE CD . CD . . C . . N 0 . . . . no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 15983 NLE CE . CE . . C . . N 0 . . . . no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 15983 NLE H . H . . H . . N 0 . . . . no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 15983 NLE HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 15983 NLE HA . HA . . H . . N 0 . . . . no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 15983 NLE HXT . HXT . . H . . N 0 . . . . no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 15983 NLE HB2 . HB2 . . H . . N 0 . . . . no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 15983 NLE HB3 . HB3 . . H . . N 0 . . . . no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 15983 NLE HG2 . HG2 . . H . . N 0 . . . . no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 15983 NLE HG3 . HG3 . . H . . N 0 . . . . no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 15983 NLE HD2 . HD2 . . H . . N 0 . . . . no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 15983 NLE HD3 . HD3 . . H . . N 0 . . . . no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 15983 NLE HE1 . HE1 . . H . . N 0 . . . . no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 15983 NLE HE2 . HE2 . . H . . N 0 . . . . no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 15983 NLE HE3 . HE3 . . H . . N 0 . . . . no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 15983 NLE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 15983 NLE 2 . SING N H no N 2 . 15983 NLE 3 . SING N HN2 no N 3 . 15983 NLE 4 . SING CA C no N 4 . 15983 NLE 5 . SING CA CB no N 5 . 15983 NLE 6 . SING CA HA no N 6 . 15983 NLE 7 . DOUB C O no N 7 . 15983 NLE 8 . SING C OXT no N 8 . 15983 NLE 9 . SING OXT HXT no N 9 . 15983 NLE 10 . SING CB CG no N 10 . 15983 NLE 11 . SING CB HB2 no N 11 . 15983 NLE 12 . SING CB HB3 no N 12 . 15983 NLE 13 . SING CG CD no N 13 . 15983 NLE 14 . SING CG HG2 no N 14 . 15983 NLE 15 . SING CG HG3 no N 15 . 15983 NLE 16 . SING CD CE no N 16 . 15983 NLE 17 . SING CD HD2 no N 17 . 15983 NLE 18 . SING CD HD3 no N 18 . 15983 NLE 19 . SING CE HE1 no N 19 . 15983 NLE 20 . SING CE HE2 no N 20 . 15983 NLE 21 . SING CE HE3 no N 21 . 15983 NLE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 15983 _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 Jan 11 16:40:09 2012 ; _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 15983 NH2 N SMILES ACDLabs 10.04 15983 NH2 [NH2] SMILES CACTVS 3.341 15983 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 15983 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 15983 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15983 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 15983 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 15983 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15983 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 . 15983 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 15983 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 15983 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 . 15983 NH2 2 . SING N HN2 no N 2 . 15983 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15983 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '3 mM ShK-192, pH 4.97' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 ShK-192 'natural abundance' . . 1 $ShK-192 . . 3.0 . . mM . . . . 15983 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15983 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 15983 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 15983 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15983 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'ShK-192, 3.0 mM, pH 4.1' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _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 ShK-192 'natural abundance' . . 1 $ShK-192 . . 3.0 . . mM . . . . 15983 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 15983 2 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 15983 2 4 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM . . . . 15983 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15983 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 15983 1 pH 4.79 . pH 15983 1 pressure 1 . atm 15983 1 temperature 293 . K 15983 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15983 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 15983 2 pH 4.1 . pH 15983 2 pressure 1 . bar 15983 2 temperature 278 . K 15983 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15983 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15983 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15983 1 refinement 15983 1 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 15983 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15983 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15983 _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 DRX . 600 . . . 15983 1 2 spectrometer_2 Bruker AMX . 500 . . . 15983 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 15983 _Experiment_list.ID 1 _Experiment_list.Details 'THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES' 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 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15983 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15983 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15983 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15983 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15983 1 6 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15983 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15983 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15983 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15983 _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 C 13 dioxane 'methylene carbons' . . . . ppm 69.3 internal direct 1.0 . . . . . . . . . 15983 1 H 1 dioxane 'methylene protons' . . . . ppm 3.75 internal direct 1.0 . . . . . . . . . 15983 1 N 15 water protons . . . . ppm 4.657 internal indirect 0.101329118 . . . . . . . . . 15983 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15983 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15983 1 2 '2D 1H-13C HSQC' . . . 15983 1 3 '2D 1H-1H TOCSY' . . . 15983 1 4 '2D 1H-1H TOCSY' . . . 15983 1 6 '2D 1H-1H COSY' . . . 15983 1 7 '2D 1H-1H NOESY' . . . 15983 1 8 '2D 1H-1H NOESY' . . . 15983 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $X-PLOR_NIH . . 15983 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 PFX HA H 1 4.2 0.03 . 1 . . . . 0 PFX HA . 15983 1 2 . 1 1 1 1 PFX HB2 H 1 3.19 0.03 . 1 . . . . 0 PFX HB2 . 15983 1 3 . 1 1 1 1 PFX HB3 H 1 3.19 0.03 . 1 . . . . 0 PFX HB3 . 15983 1 4 . 1 1 1 1 PFX HD1 H 1 7.73 0.03 . 1 . . . . 0 PFX HD1 . 15983 1 5 . 1 1 1 1 PFX HD2 H 1 7.73 0.03 . 1 . . . . 0 PFX HD2 . 15983 1 6 . 1 1 1 1 PFX HE1 H 1 7.36 0.03 . 1 . . . . 0 PFX HE1 . 15983 1 7 . 1 1 1 1 PFX HE2 H 1 7.36 0.03 . 1 . . . . 0 PFX HE2 . 15983 1 8 . 1 1 1 1 PFX CA C 13 58.69 0.3 . 1 . . . . 0 PFX CA . 15983 1 9 . 1 1 2 2 ARG HB2 H 1 1.87 0.03 . 2 . . . . 1 ARG HB2 . 15983 1 10 . 1 1 2 2 ARG HB3 H 1 1.75 0.03 . 2 . . . . 1 ARG HB3 . 15983 1 11 . 1 1 2 2 ARG HD2 H 1 3.17 0.03 . 1 . . . . 1 ARG HD2 . 15983 1 12 . 1 1 2 2 ARG HD3 H 1 3.17 0.03 . 1 . . . . 1 ARG HD3 . 15983 1 13 . 1 1 2 2 ARG HE H 1 7.29 0.03 . 1 . . . . 1 ARG HE . 15983 1 14 . 1 1 2 2 ARG HG2 H 1 1.62 0.03 . 1 . . . . 1 ARG HG2 . 15983 1 15 . 1 1 2 2 ARG HG3 H 1 1.62 0.03 . 1 . . . . 1 ARG HG3 . 15983 1 16 . 1 1 3 3 SER H H 1 8.44 0.03 . 1 . . . . 2 SER H . 15983 1 17 . 1 1 3 3 SER HA H 1 4.37 0.03 . 1 . . . . 2 SER HA . 15983 1 18 . 1 1 3 3 SER HB2 H 1 3.82 0.03 . 1 . . . . 2 SER HB2 . 15983 1 19 . 1 1 3 3 SER HB3 H 1 3.82 0.03 . 1 . . . . 2 SER HB3 . 15983 1 20 . 1 1 3 3 SER CA C 13 58.74 0.3 . 1 . . . . 2 SER CA . 15983 1 21 . 1 1 3 3 SER N N 15 117.03 0.3 . 1 . . . . 2 SER N . 15983 1 22 . 1 1 4 4 CYS H H 1 8.79 0.03 . 1 . . . . 3 CYS H . 15983 1 23 . 1 1 4 4 CYS HA H 1 4.82 0.03 . 1 . . . . 3 CYS HA . 15983 1 24 . 1 1 4 4 CYS HB2 H 1 3.0 0.03 . 1 . . . . 3 CYS HB2 . 15983 1 25 . 1 1 4 4 CYS HB3 H 1 3.0 0.03 . 1 . . . . 3 CYS HB3 . 15983 1 26 . 1 1 4 4 CYS CA C 13 53.66 0.3 . 1 . . . . 3 CYS CA . 15983 1 27 . 1 1 4 4 CYS N N 15 124.53 0.3 . 1 . . . . 3 CYS N . 15983 1 28 . 1 1 5 5 ILE H H 1 7.76 0.03 . 1 . . . . 4 ILE H . 15983 1 29 . 1 1 5 5 ILE HA H 1 4.65 0.03 . 1 . . . . 4 ILE HA . 15983 1 30 . 1 1 5 5 ILE HB H 1 1.94 0.03 . 1 . . . . 4 ILE HB . 15983 1 31 . 1 1 5 5 ILE HD11 H 1 0.81 0.03 . 1 . . . . 4 ILE HD1 . 15983 1 32 . 1 1 5 5 ILE HD12 H 1 0.81 0.03 . 1 . . . . 4 ILE HD1 . 15983 1 33 . 1 1 5 5 ILE HD13 H 1 0.81 0.03 . 1 . . . . 4 ILE HD1 . 15983 1 34 . 1 1 5 5 ILE HG12 H 1 1.17 0.03 . 2 . . . . 4 ILE HG12 . 15983 1 35 . 1 1 5 5 ILE HG13 H 1 0.98 0.03 . 2 . . . . 4 ILE HG13 . 15983 1 36 . 1 1 5 5 ILE HG21 H 1 0.84 0.03 . 1 . . . . 4 ILE HG2 . 15983 1 37 . 1 1 5 5 ILE HG22 H 1 0.84 0.03 . 1 . . . . 4 ILE HG2 . 15983 1 38 . 1 1 5 5 ILE HG23 H 1 0.84 0.03 . 1 . . . . 4 ILE HG2 . 15983 1 39 . 1 1 5 5 ILE CA C 13 60.18 0.3 . 1 . . . . 4 ILE CA . 15983 1 40 . 1 1 5 5 ILE N N 15 120.38 0.3 . 1 . . . . 4 ILE N . 15983 1 41 . 1 1 6 6 ASP H H 1 8.61 0.03 . 1 . . . . 5 ASP H . 15983 1 42 . 1 1 6 6 ASP HA H 1 5.33 0.03 . 1 . . . . 5 ASP HA . 15983 1 43 . 1 1 6 6 ASP HB2 H 1 3.24 0.03 . 2 . . . . 5 ASP HB2 . 15983 1 44 . 1 1 6 6 ASP HB3 H 1 2.69 0.03 . 2 . . . . 5 ASP HB3 . 15983 1 45 . 1 1 6 6 ASP CA C 13 54.73 0.3 . 1 . . . . 5 ASP CA . 15983 1 46 . 1 1 6 6 ASP N N 15 115.73 0.3 . 1 . . . . 5 ASP N . 15983 1 47 . 1 1 7 7 THR H H 1 9.5 0.03 . 1 . . . . 6 THR H . 15983 1 48 . 1 1 7 7 THR HA H 1 4.48 0.03 . 1 . . . . 6 THR HA . 15983 1 49 . 1 1 7 7 THR HB H 1 4.57 0.03 . 1 . . . . 6 THR HB . 15983 1 50 . 1 1 7 7 THR HG21 H 1 1.25 0.03 . 1 . . . . 6 THR HG2 . 15983 1 51 . 1 1 7 7 THR HG22 H 1 1.25 0.03 . 1 . . . . 6 THR HG2 . 15983 1 52 . 1 1 7 7 THR HG23 H 1 1.25 0.03 . 1 . . . . 6 THR HG2 . 15983 1 53 . 1 1 7 7 THR CA C 13 62.4 0.3 . 1 . . . . 6 THR CA . 15983 1 54 . 1 1 7 7 THR N N 15 112.78 0.3 . 1 . . . . 6 THR N . 15983 1 55 . 1 1 8 8 ILE H H 1 7.24 0.03 . 1 . . . . 7 ILE H . 15983 1 56 . 1 1 8 8 ILE HA H 1 4.77 0.03 . 1 . . . . 7 ILE HA . 15983 1 57 . 1 1 8 8 ILE HB H 1 1.84 0.03 . 1 . . . . 7 ILE HB . 15983 1 58 . 1 1 8 8 ILE HD11 H 1 0.47 0.03 . 1 . . . . 7 ILE HD1 . 15983 1 59 . 1 1 8 8 ILE HD12 H 1 0.47 0.03 . 1 . . . . 7 ILE HD1 . 15983 1 60 . 1 1 8 8 ILE HD13 H 1 0.47 0.03 . 1 . . . . 7 ILE HD1 . 15983 1 61 . 1 1 8 8 ILE HG12 H 1 1.33 0.03 . 2 . . . . 7 ILE HG12 . 15983 1 62 . 1 1 8 8 ILE HG13 H 1 0.80 0.03 . 2 . . . . 7 ILE HG13 . 15983 1 63 . 1 1 8 8 ILE HG21 H 1 0.40 0.03 . 1 . . . . 7 ILE HG2 . 15983 1 64 . 1 1 8 8 ILE HG22 H 1 0.40 0.03 . 1 . . . . 7 ILE HG2 . 15983 1 65 . 1 1 8 8 ILE HG23 H 1 0.40 0.03 . 1 . . . . 7 ILE HG2 . 15983 1 66 . 1 1 8 8 ILE CA C 13 60.19 0.3 . 1 . . . . 7 ILE CA . 15983 1 67 . 1 1 8 8 ILE N N 15 120.62 0.3 . 1 . . . . 7 ILE N . 15983 1 68 . 1 1 9 9 PRO HA H 1 4.27 0.03 . 1 . . . . 8 PRO HA . 15983 1 69 . 1 1 9 9 PRO HB2 H 1 2.43 0.03 . 2 . . . . 8 PRO HB2 . 15983 1 70 . 1 1 9 9 PRO HB3 H 1 1.75 0.03 . 2 . . . . 8 PRO HB3 . 15983 1 71 . 1 1 9 9 PRO HD2 H 1 3.81 0.03 . 2 . . . . 8 PRO HD2 . 15983 1 72 . 1 1 9 9 PRO HD3 H 1 3.38 0.03 . 2 . . . . 8 PRO HD3 . 15983 1 73 . 1 1 9 9 PRO HG2 H 1 2.07 0.03 . 2 . . . . 8 PRO HG2 . 15983 1 74 . 1 1 9 9 PRO HG3 H 1 1.96 0.03 . 2 . . . . 8 PRO HG3 . 15983 1 75 . 1 1 9 9 PRO CA C 13 64.02 0.3 . 1 . . . . 8 PRO CA . 15983 1 76 . 1 1 10 10 LYS H H 1 8.34 0.03 . 1 . . . . 9 LYS H . 15983 1 77 . 1 1 10 10 LYS HA H 1 3.87 0.03 . 1 . . . . 9 LYS HA . 15983 1 78 . 1 1 10 10 LYS HB2 H 1 1.78 0.03 . 2 . . . . 9 LYS HB2 . 15983 1 79 . 1 1 10 10 LYS HB3 H 1 1.86 0.03 . 2 . . . . 9 LYS HB3 . 15983 1 80 . 1 1 10 10 LYS HD2 H 1 1.68 0.03 . 1 . . . . 9 LYS HD2 . 15983 1 81 . 1 1 10 10 LYS HD3 H 1 1.68 0.03 . 1 . . . . 9 LYS HD3 . 15983 1 82 . 1 1 10 10 LYS HE2 H 1 3.25 0.03 . 1 . . . . 9 LYS HE2 . 15983 1 83 . 1 1 10 10 LYS HE3 H 1 3.25 0.03 . 1 . . . . 9 LYS HE3 . 15983 1 84 . 1 1 10 10 LYS HG2 H 1 1.49 0.03 . 1 . . . . 9 LYS HG2 . 15983 1 85 . 1 1 10 10 LYS HG3 H 1 1.49 0.03 . 1 . . . . 9 LYS HG3 . 15983 1 86 . 1 1 10 10 LYS HZ1 H 1 7.34 0.03 . 1 . . . . 9 LYS HZ . 15983 1 87 . 1 1 10 10 LYS HZ2 H 1 7.34 0.03 . 1 . . . . 9 LYS HZ . 15983 1 88 . 1 1 10 10 LYS HZ3 H 1 7.34 0.03 . 1 . . . . 9 LYS HZ . 15983 1 89 . 1 1 10 10 LYS C C 13 60.26 0.3 . 1 . . . . 9 LYS C . 15983 1 90 . 1 1 10 10 LYS N N 15 124.13 0.3 . 1 . . . . 9 LYS N . 15983 1 91 . 1 1 11 11 SER H H 1 8.44 0.03 . 1 . . . . 10 SER H . 15983 1 92 . 1 1 11 11 SER HA H 1 4.1 0.03 . 1 . . . . 10 SER HA . 15983 1 93 . 1 1 11 11 SER HB2 H 1 3.91 0.03 . 1 . . . . 10 SER HB2 . 15983 1 94 . 1 1 11 11 SER HB3 H 1 3.91 0.03 . 1 . . . . 10 SER HB3 . 15983 1 95 . 1 1 11 11 SER CA C 13 60.77 0.3 . 1 . . . . 10 SER CA . 15983 1 96 . 1 1 11 11 SER N N 15 114.16 0.3 . 1 . . . . 10 SER N . 15983 1 97 . 1 1 12 12 ARG H H 1 8.13 0.03 . 1 . . . . 11 ARG H . 15983 1 98 . 1 1 12 12 ARG HA H 1 4.43 0.03 . 1 . . . . 11 ARG HA . 15983 1 99 . 1 1 12 12 ARG HB2 H 1 2.28 0.03 . 2 . . . . 11 ARG HB2 . 15983 1 100 . 1 1 12 12 ARG HB3 H 1 1.93 0.03 . 2 . . . . 11 ARG HB3 . 15983 1 101 . 1 1 12 12 ARG HD2 H 1 3.27 0.03 . 2 . . . . 11 ARG HD2 . 15983 1 102 . 1 1 12 12 ARG HD3 H 1 3.13 0.03 . 2 . . . . 11 ARG HD3 . 15983 1 103 . 1 1 12 12 ARG HE H 1 7.45 0.03 . 1 . . . . 11 ARG HE . 15983 1 104 . 1 1 12 12 ARG HG2 H 1 1.75 0.03 . 1 . . . . 11 ARG HG2 . 15983 1 105 . 1 1 12 12 ARG HG3 H 1 1.75 0.03 . 1 . . . . 11 ARG HG3 . 15983 1 106 . 1 1 12 12 ARG HH11 H 1 7.24 0.03 . 1 . . . . 11 ARG HH11 . 15983 1 107 . 1 1 12 12 ARG HH12 H 1 7.24 0.03 . 1 . . . . 11 ARG HH12 . 15983 1 108 . 1 1 12 12 ARG CA C 13 56.82 0.3 . 1 . . . . 11 ARG CA . 15983 1 109 . 1 1 12 12 ARG N N 15 118.92 0.3 . 1 . . . . 11 ARG N . 15983 1 110 . 1 1 13 13 CYS H H 1 7.98 0.03 . 1 . . . . 12 CYS H . 15983 1 111 . 1 1 13 13 CYS HA H 1 5.03 0.03 . 1 . . . . 12 CYS HA . 15983 1 112 . 1 1 13 13 CYS HB2 H 1 3.27 0.03 . 2 . . . . 12 CYS HB2 . 15983 1 113 . 1 1 13 13 CYS HB3 H 1 2.91 0.03 . 2 . . . . 12 CYS HB3 . 15983 1 114 . 1 1 13 13 CYS CA C 13 56.25 0.3 . 1 . . . . 12 CYS CA . 15983 1 115 . 1 1 13 13 CYS N N 15 122.66 0.3 . 1 . . . . 12 CYS N . 15983 1 116 . 1 1 14 14 THR H H 1 7.26 0.03 . 1 . . . . 13 THR H . 15983 1 117 . 1 1 14 14 THR HA H 1 4.38 0.03 . 1 . . . . 13 THR HA . 15983 1 118 . 1 1 14 14 THR HB H 1 4.75 0.03 . 1 . . . . 13 THR HB . 15983 1 119 . 1 1 14 14 THR HG1 H 1 5.78 0.03 . 1 . . . . 13 THR HG1 . 15983 1 120 . 1 1 14 14 THR HG21 H 1 1.31 0.03 . 1 . . . . 13 THR HG2 . 15983 1 121 . 1 1 14 14 THR HG22 H 1 1.31 0.03 . 1 . . . . 13 THR HG2 . 15983 1 122 . 1 1 14 14 THR HG23 H 1 1.31 0.03 . 1 . . . . 13 THR HG2 . 15983 1 123 . 1 1 14 14 THR CA C 13 60.24 0.3 . 1 . . . . 13 THR CA . 15983 1 124 . 1 1 14 14 THR N N 15 110.44 0.3 . 1 . . . . 13 THR N . 15983 1 125 . 1 1 15 15 ALA H H 1 8.86 0.03 . 1 . . . . 14 ALA H . 15983 1 126 . 1 1 15 15 ALA HA H 1 3.99 0.03 . 1 . . . . 14 ALA HA . 15983 1 127 . 1 1 15 15 ALA HB1 H 1 1.47 0.03 . 1 . . . . 14 ALA HB . 15983 1 128 . 1 1 15 15 ALA HB2 H 1 1.47 0.03 . 1 . . . . 14 ALA HB . 15983 1 129 . 1 1 15 15 ALA HB3 H 1 1.47 0.03 . 1 . . . . 14 ALA HB . 15983 1 130 . 1 1 15 15 ALA CA C 13 55.78 0.3 . 1 . . . . 14 ALA CA . 15983 1 131 . 1 1 15 15 ALA N N 15 124.10 0.3 . 1 . . . . 14 ALA N . 15983 1 132 . 1 1 16 16 PHE H H 1 8.52 0.03 . 1 . . . . 15 PHE H . 15983 1 133 . 1 1 16 16 PHE HA H 1 4.14 0.03 . 1 . . . . 15 PHE HA . 15983 1 134 . 1 1 16 16 PHE HB2 H 1 3.24 0.03 . 2 . . . . 15 PHE HB2 . 15983 1 135 . 1 1 16 16 PHE HB3 H 1 2.88 0.03 . 2 . . . . 15 PHE HB3 . 15983 1 136 . 1 1 16 16 PHE HD1 H 1 7.09 0.03 . 1 . . . . 15 PHE HD1 . 15983 1 137 . 1 1 16 16 PHE HD2 H 1 7.09 0.03 . 1 . . . . 15 PHE HD2 . 15983 1 138 . 1 1 16 16 PHE HE1 H 1 7.06 0.03 . 1 . . . . 15 PHE HE1 . 15983 1 139 . 1 1 16 16 PHE HE2 H 1 7.06 0.03 . 1 . . . . 15 PHE HE2 . 15983 1 140 . 1 1 16 16 PHE HZ H 1 6.85 0.03 . 1 . . . . 15 PHE HZ . 15983 1 141 . 1 1 16 16 PHE CA C 13 62.45 0.3 . 1 . . . . 15 PHE CA . 15983 1 142 . 1 1 16 16 PHE N N 15 117.05 0.3 . 1 . . . . 15 PHE N . 15983 1 143 . 1 1 17 17 GLN H H 1 7.82 0.03 . 1 . . . . 16 GLN H . 15983 1 144 . 1 1 17 17 GLN HA H 1 4.15 0.03 . 1 . . . . 16 GLN HA . 15983 1 145 . 1 1 17 17 GLN HB2 H 1 1.97 0.03 . 2 . . . . 16 GLN HB2 . 15983 1 146 . 1 1 17 17 GLN HB3 H 1 1.51 0.03 . 2 . . . . 16 GLN HB3 . 15983 1 147 . 1 1 17 17 GLN HE21 H 1 6.37 0.03 . 2 . . . . 16 GLN HE21 . 15983 1 148 . 1 1 17 17 GLN HE22 H 1 6.48 0.03 . 2 . . . . 16 GLN HE22 . 15983 1 149 . 1 1 17 17 GLN HG2 H 1 2.28 0.03 . 2 . . . . 16 GLN HG2 . 15983 1 150 . 1 1 17 17 GLN HG3 H 1 2.34 0.03 . 2 . . . . 16 GLN HG3 . 15983 1 151 . 1 1 17 17 GLN CA C 13 58.81 0.3 . 1 . . . . 16 GLN CA . 15983 1 152 . 1 1 17 17 GLN N N 15 119.45 0.3 . 1 . . . . 16 GLN N . 15983 1 153 . 1 1 18 18 CYS H H 1 8.53 0.03 . 1 . . . . 17 CYS H . 15983 1 154 . 1 1 18 18 CYS HA H 1 4.23 0.03 . 1 . . . . 17 CYS HA . 15983 1 155 . 1 1 18 18 CYS HB2 H 1 3.23 0.03 . 2 . . . . 17 CYS HB2 . 15983 1 156 . 1 1 18 18 CYS HB3 H 1 2.94 0.03 . 2 . . . . 17 CYS HB3 . 15983 1 157 . 1 1 18 18 CYS CA C 13 57.13 0.3 . 1 . . . . 17 CYS CA . 15983 1 158 . 1 1 18 18 CYS N N 15 114.86 0.3 . 1 . . . . 17 CYS N . 15983 1 159 . 1 1 19 19 LYS H H 1 7.57 0.03 . 1 . . . . 18 LYS H . 15983 1 160 . 1 1 19 19 LYS HA H 1 4.01 0.03 . 1 . . . . 18 LYS HA . 15983 1 161 . 1 1 19 19 LYS HB2 H 1 1.58 0.03 . 2 . . . . 18 LYS HB2 . 15983 1 162 . 1 1 19 19 LYS HB3 H 1 1.41 0.03 . 2 . . . . 18 LYS HB3 . 15983 1 163 . 1 1 19 19 LYS HD2 H 1 0.98 0.03 . 1 . . . . 18 LYS HD2 . 15983 1 164 . 1 1 19 19 LYS HD3 H 1 0.98 0.03 . 1 . . . . 18 LYS HD3 . 15983 1 165 . 1 1 19 19 LYS HE2 H 1 2.94 0.03 . 1 . . . . 18 LYS HE2 . 15983 1 166 . 1 1 19 19 LYS HE3 H 1 2.94 0.03 . 1 . . . . 18 LYS HE3 . 15983 1 167 . 1 1 19 19 LYS HG2 H 1 1.16 0.03 . 1 . . . . 18 LYS HG2 . 15983 1 168 . 1 1 19 19 LYS HG3 H 1 1.16 0.03 . 1 . . . . 18 LYS HG3 . 15983 1 169 . 1 1 19 19 LYS CA C 13 55.85 0.3 . 1 . . . . 18 LYS CA . 15983 1 170 . 1 1 19 19 LYS N N 15 115.60 0.3 . 1 . . . . 18 LYS N . 15983 1 171 . 1 1 20 20 HIS H H 1 7.78 0.03 . 1 . . . . 19 HIS H . 15983 1 172 . 1 1 20 20 HIS HA H 1 4.48 0.03 . 1 . . . . 19 HIS HA . 15983 1 173 . 1 1 20 20 HIS HB2 H 1 3.08 0.03 . 2 . . . . 19 HIS HB2 . 15983 1 174 . 1 1 20 20 HIS HB3 H 1 2.35 0.03 . 2 . . . . 19 HIS HB3 . 15983 1 175 . 1 1 20 20 HIS HD1 H 1 8.34 0.03 . 1 . . . . 19 HIS HD1 . 15983 1 176 . 1 1 20 20 HIS HD2 H 1 8.34 0.03 . 1 . . . . 19 HIS HD2 . 15983 1 177 . 1 1 20 20 HIS HE1 H 1 6.55 0.03 . 1 . . . . 19 HIS HE1 . 15983 1 178 . 1 1 20 20 HIS CA C 13 57.66 0.3 . 1 . . . . 19 HIS CA . 15983 1 179 . 1 1 20 20 HIS N N 15 113.02 0.3 . 1 . . . . 19 HIS N . 15983 1 180 . 1 1 21 21 SER H H 1 8.31 0.03 . 1 . . . . 20 SER H . 15983 1 181 . 1 1 21 21 SER HA H 1 4.99 0.03 . 1 . . . . 20 SER HA . 15983 1 182 . 1 1 21 21 SER HB2 H 1 3.86 0.03 . 2 . . . . 20 SER HB2 . 15983 1 183 . 1 1 21 21 SER HB3 H 1 4.07 0.03 . 2 . . . . 20 SER HB3 . 15983 1 184 . 1 1 21 21 SER CA C 13 59.19 0.3 . 1 . . . . 20 SER CA . 15983 1 185 . 1 1 21 21 SER N N 15 119.4 0.3 . 1 . . . . 20 SER N . 15983 1 186 . 1 1 22 22 NLE H H 1 8.99 0.03 . 1 . . . . 21 NLE H . 15983 1 187 . 1 1 22 22 NLE HA H 1 3.85 0.03 . 1 . . . . 21 NLE HA . 15983 1 188 . 1 1 22 22 NLE HB2 H 1 1.77 0.03 . 1 . . . . 21 NLE HB2 . 15983 1 189 . 1 1 22 22 NLE HB3 H 1 1.77 0.03 . 1 . . . . 21 NLE HB3 . 15983 1 190 . 1 1 22 22 NLE HD2 H 1 0.86 0.03 . 2 . . . . 21 NLE HD2 . 15983 1 191 . 1 1 22 22 NLE HD3 H 1 0.66 0.03 . 2 . . . . 21 NLE HD3 . 15983 1 192 . 1 1 22 22 NLE HG2 H 1 1.30 0.03 . 2 . . . . 21 NLE HG2 . 15983 1 193 . 1 1 22 22 NLE HG3 H 1 1.35 0.03 . 2 . . . . 21 NLE HG3 . 15983 1 194 . 1 1 22 22 NLE CA C 13 60.66 0.3 . 1 . . . . 21 NLE CA . 15983 1 195 . 1 1 22 22 NLE N N 15 132.41 0.3 . 1 . . . . 21 NLE N . 15983 1 196 . 1 1 23 23 LYS H H 1 8.21 0.03 . 1 . . . . 22 LYS H . 15983 1 197 . 1 1 23 23 LYS HA H 1 3.83 0.03 . 1 . . . . 22 LYS HA . 15983 1 198 . 1 1 23 23 LYS HB2 H 1 1.42 0.03 . 2 . . . . 22 LYS HB2 . 15983 1 199 . 1 1 23 23 LYS HB3 H 1 1.66 0.03 . 2 . . . . 22 LYS HB3 . 15983 1 200 . 1 1 23 23 LYS HD2 H 1 1.00 0.03 . 1 . . . . 22 LYS HD2 . 15983 1 201 . 1 1 23 23 LYS HD3 H 1 1.00 0.03 . 1 . . . . 22 LYS HD3 . 15983 1 202 . 1 1 23 23 LYS HE2 H 1 2.81 0.03 . 1 . . . . 22 LYS HE2 . 15983 1 203 . 1 1 23 23 LYS HE3 H 1 2.81 0.03 . 1 . . . . 22 LYS HE3 . 15983 1 204 . 1 1 23 23 LYS HG2 H 1 1.54 0.03 . 1 . . . . 22 LYS HG2 . 15983 1 205 . 1 1 23 23 LYS HG3 H 1 1.54 0.03 . 1 . . . . 22 LYS HG3 . 15983 1 206 . 1 1 23 23 LYS HZ1 H 1 7.48 0.03 . 1 . . . . 22 LYS HZ . 15983 1 207 . 1 1 23 23 LYS HZ2 H 1 7.48 0.03 . 1 . . . . 22 LYS HZ . 15983 1 208 . 1 1 23 23 LYS HZ3 H 1 7.48 0.03 . 1 . . . . 22 LYS HZ . 15983 1 209 . 1 1 23 23 LYS CA C 13 51.39 0.3 . 1 . . . . 22 LYS CA . 15983 1 210 . 1 1 23 23 LYS N N 15 118.1 0.3 . 1 . . . . 22 LYS N . 15983 1 211 . 1 1 24 24 TYR H H 1 7.99 0.03 . 1 . . . . 23 TYR H . 15983 1 212 . 1 1 24 24 TYR HA H 1 4.01 0.03 . 1 . . . . 23 TYR HA . 15983 1 213 . 1 1 24 24 TYR HB2 H 1 3.33 0.03 . 2 . . . . 23 TYR HB2 . 15983 1 214 . 1 1 24 24 TYR HB3 H 1 2.60 0.03 . 2 . . . . 23 TYR HB3 . 15983 1 215 . 1 1 24 24 TYR HD1 H 1 7.48 0.03 . 1 . . . . 23 TYR HD1 . 15983 1 216 . 1 1 24 24 TYR HD2 H 1 7.48 0.03 . 1 . . . . 23 TYR HD2 . 15983 1 217 . 1 1 24 24 TYR HE1 H 1 6.93 0.03 . 1 . . . . 23 TYR HE1 . 15983 1 218 . 1 1 24 24 TYR HE2 H 1 6.93 0.03 . 1 . . . . 23 TYR HE2 . 15983 1 219 . 1 1 24 24 TYR CA C 13 57.98 0.3 . 1 . . . . 23 TYR CA . 15983 1 220 . 1 1 24 24 TYR N N 15 120.07 0.3 . 1 . . . . 23 TYR N . 15983 1 221 . 1 1 25 25 ARG H H 1 8.09 0.03 . 1 . . . . 24 ARG H . 15983 1 222 . 1 1 25 25 ARG HA H 1 3.95 0.03 . 1 . . . . 24 ARG HA . 15983 1 223 . 1 1 25 25 ARG HB2 H 1 2.23 0.03 . 2 . . . . 24 ARG HB2 . 15983 1 224 . 1 1 25 25 ARG HB3 H 1 1.78 0.03 . 2 . . . . 24 ARG HB3 . 15983 1 225 . 1 1 25 25 ARG HD2 H 1 3.19 0.03 . 2 . . . . 24 ARG HD2 . 15983 1 226 . 1 1 25 25 ARG HD3 H 1 3.39 0.03 . 2 . . . . 24 ARG HD3 . 15983 1 227 . 1 1 25 25 ARG HE H 1 7.33 0.03 . 1 . . . . 24 ARG HE . 15983 1 228 . 1 1 25 25 ARG HG2 H 1 1.68 0.03 . 2 . . . . 24 ARG HG2 . 15983 1 229 . 1 1 25 25 ARG HG3 H 1 1.52 0.03 . 2 . . . . 24 ARG HG3 . 15983 1 230 . 1 1 25 25 ARG HH11 H 1 6.52 0.03 . 1 . . . . 24 ARG HH11 . 15983 1 231 . 1 1 25 25 ARG HH12 H 1 6.52 0.03 . 1 . . . . 24 ARG HH12 . 15983 1 232 . 1 1 25 25 ARG HH21 H 1 6.77 0.03 . 1 . . . . 24 ARG HH21 . 15983 1 233 . 1 1 25 25 ARG HH22 H 1 6.77 0.03 . 1 . . . . 24 ARG HH22 . 15983 1 234 . 1 1 25 25 ARG CA C 13 60.66 0.3 . 1 . . . . 24 ARG CA . 15983 1 235 . 1 1 25 25 ARG N N 15 117.34 0.3 . 1 . . . . 24 ARG N . 15983 1 236 . 1 1 26 26 LEU H H 1 8.34 0.03 . 1 . . . . 25 LEU H . 15983 1 237 . 1 1 26 26 LEU HA H 1 4.46 0.03 . 1 . . . . 25 LEU HA . 15983 1 238 . 1 1 26 26 LEU HB2 H 1 1.78 0.03 . 2 . . . . 25 LEU HB2 . 15983 1 239 . 1 1 26 26 LEU HB3 H 1 1.48 0.03 . 2 . . . . 25 LEU HB3 . 15983 1 240 . 1 1 26 26 LEU HD11 H 1 0.86 0.03 . 1 . . . . 25 LEU HD1 . 15983 1 241 . 1 1 26 26 LEU HD12 H 1 0.86 0.03 . 1 . . . . 25 LEU HD1 . 15983 1 242 . 1 1 26 26 LEU HD13 H 1 0.86 0.03 . 1 . . . . 25 LEU HD1 . 15983 1 243 . 1 1 26 26 LEU HD21 H 1 0.86 0.03 . 1 . . . . 25 LEU HD2 . 15983 1 244 . 1 1 26 26 LEU HD22 H 1 0.86 0.03 . 1 . . . . 25 LEU HD2 . 15983 1 245 . 1 1 26 26 LEU HD23 H 1 0.86 0.03 . 1 . . . . 25 LEU HD2 . 15983 1 246 . 1 1 26 26 LEU HG H 1 1.68 0.03 . 1 . . . . 25 LEU HG . 15983 1 247 . 1 1 26 26 LEU CA C 13 57.67 0.3 . 1 . . . . 25 LEU CA . 15983 1 248 . 1 1 26 26 LEU N N 15 111.65 0.3 . 1 . . . . 25 LEU N . 15983 1 249 . 1 1 27 27 SER H H 1 7.48 0.03 . 1 . . . . 26 SER H . 15983 1 250 . 1 1 27 27 SER HA H 1 4.77 0.03 . 1 . . . . 26 SER HA . 15983 1 251 . 1 1 27 27 SER HB2 H 1 3.57 0.03 . 2 . . . . 26 SER HB2 . 15983 1 252 . 1 1 27 27 SER HB3 H 1 3.45 0.03 . 2 . . . . 26 SER HB3 . 15983 1 253 . 1 1 27 27 SER CA C 13 58.89 0.3 . 1 . . . . 26 SER CA . 15983 1 254 . 1 1 27 27 SER N N 15 120.33 0.3 . 1 . . . . 26 SER N . 15983 1 255 . 1 1 28 28 PHE H H 1 7.57 0.03 . 1 . . . . 27 PHE H . 15983 1 256 . 1 1 28 28 PHE HA H 1 5.31 0.03 . 1 . . . . 27 PHE HA . 15983 1 257 . 1 1 28 28 PHE HB2 H 1 3.20 0.03 . 2 . . . . 27 PHE HB2 . 15983 1 258 . 1 1 28 28 PHE HB3 H 1 2.56 0.03 . 2 . . . . 27 PHE HB3 . 15983 1 259 . 1 1 28 28 PHE HD1 H 1 6.19 0.03 . 1 . . . . 27 PHE HD1 . 15983 1 260 . 1 1 28 28 PHE HD2 H 1 6.19 0.03 . 1 . . . . 27 PHE HD2 . 15983 1 261 . 1 1 28 28 PHE HE1 H 1 7.12 0.03 . 1 . . . . 27 PHE HE1 . 15983 1 262 . 1 1 28 28 PHE HE2 H 1 7.12 0.03 . 1 . . . . 27 PHE HE2 . 15983 1 263 . 1 1 28 28 PHE HZ H 1 7.19 0.03 . 1 . . . . 27 PHE HZ . 15983 1 264 . 1 1 28 28 PHE CA C 13 57.1 0.3 . 1 . . . . 27 PHE CA . 15983 1 265 . 1 1 28 28 PHE N N 15 119.10 0.3 . 1 . . . . 27 PHE N . 15983 1 266 . 1 1 29 29 CYS H H 1 8.7 0.03 . 1 . . . . 28 CYS H . 15983 1 267 . 1 1 29 29 CYS HA H 1 5.85 0.03 . 1 . . . . 28 CYS HA . 15983 1 268 . 1 1 29 29 CYS HB2 H 1 3.29 0.03 . 2 . . . . 28 CYS HB2 . 15983 1 269 . 1 1 29 29 CYS HB3 H 1 3.18 0.03 . 2 . . . . 28 CYS HB3 . 15983 1 270 . 1 1 29 29 CYS CA C 13 54.17 0.3 . 1 . . . . 28 CYS CA . 15983 1 271 . 1 1 29 29 CYS N N 15 116.94 0.3 . 1 . . . . 28 CYS N . 15983 1 272 . 1 1 30 30 ARG H H 1 8.45 0.03 . 1 . . . . 29 ARG H . 15983 1 273 . 1 1 30 30 ARG HA H 1 3.93 0.03 . 1 . . . . 29 ARG HA . 15983 1 274 . 1 1 30 30 ARG HB2 H 1 1.76 0.03 . 2 . . . . 29 ARG HB2 . 15983 1 275 . 1 1 30 30 ARG HB3 H 1 1.66 0.03 . 2 . . . . 29 ARG HB3 . 15983 1 276 . 1 1 30 30 ARG HD2 H 1 3.29 0.03 . 2 . . . . 29 ARG HD2 . 15983 1 277 . 1 1 30 30 ARG HD3 H 1 3.39 0.03 . 2 . . . . 29 ARG HD3 . 15983 1 278 . 1 1 30 30 ARG HE H 1 7.17 0.03 . 1 . . . . 29 ARG HE . 15983 1 279 . 1 1 30 30 ARG HG2 H 1 1.49 0.03 . 1 . . . . 29 ARG HG2 . 15983 1 280 . 1 1 30 30 ARG HG3 H 1 1.49 0.03 . 1 . . . . 29 ARG HG3 . 15983 1 281 . 1 1 30 30 ARG HH11 H 1 6.65 0.03 . 1 . . . . 29 ARG HH11 . 15983 1 282 . 1 1 30 30 ARG HH12 H 1 6.65 0.03 . 1 . . . . 29 ARG HH12 . 15983 1 283 . 1 1 30 30 ARG HH21 H 1 7.21 0.03 . 1 . . . . 29 ARG HH21 . 15983 1 284 . 1 1 30 30 ARG HH22 H 1 7.21 0.03 . 1 . . . . 29 ARG HH22 . 15983 1 285 . 1 1 30 30 ARG CA C 13 60.33 0.3 . 1 . . . . 29 ARG CA . 15983 1 286 . 1 1 30 30 ARG N N 15 119.05 0.3 . 1 . . . . 29 ARG N . 15983 1 287 . 1 1 31 31 LYS H H 1 7.25 0.03 . 1 . . . . 30 LYS H . 15983 1 288 . 1 1 31 31 LYS HA H 1 4.15 0.03 . 1 . . . . 30 LYS HA . 15983 1 289 . 1 1 31 31 LYS HB2 H 1 1.84 0.03 . 1 . . . . 30 LYS HB2 . 15983 1 290 . 1 1 31 31 LYS HB3 H 1 1.84 0.03 . 1 . . . . 30 LYS HB3 . 15983 1 291 . 1 1 31 31 LYS HD2 H 1 1.66 0.03 . 1 . . . . 30 LYS HD2 . 15983 1 292 . 1 1 31 31 LYS HD3 H 1 1.66 0.03 . 1 . . . . 30 LYS HD3 . 15983 1 293 . 1 1 31 31 LYS HE2 H 1 3.01 0.03 . 1 . . . . 30 LYS HE2 . 15983 1 294 . 1 1 31 31 LYS HE3 H 1 3.01 0.03 . 1 . . . . 30 LYS HE3 . 15983 1 295 . 1 1 31 31 LYS HG2 H 1 1.32 0.03 . 1 . . . . 30 LYS HG2 . 15983 1 296 . 1 1 31 31 LYS HG3 H 1 1.32 0.03 . 1 . . . . 30 LYS HG3 . 15983 1 297 . 1 1 31 31 LYS HZ1 H 1 7.49 0.03 . 1 . . . . 30 LYS HZ . 15983 1 298 . 1 1 31 31 LYS HZ2 H 1 7.49 0.03 . 1 . . . . 30 LYS HZ . 15983 1 299 . 1 1 31 31 LYS HZ3 H 1 7.49 0.03 . 1 . . . . 30 LYS HZ . 15983 1 300 . 1 1 31 31 LYS CA C 13 59.02 0.3 . 1 . . . . 30 LYS CA . 15983 1 301 . 1 1 31 31 LYS N N 15 116.24 0.3 . 1 . . . . 30 LYS N . 15983 1 302 . 1 1 32 32 THR H H 1 10.89 0.03 . 1 . . . . 31 THR H . 15983 1 303 . 1 1 32 32 THR HA H 1 3.86 0.03 . 1 . . . . 31 THR HA . 15983 1 304 . 1 1 32 32 THR HB H 1 4.07 0.03 . 1 . . . . 31 THR HB . 15983 1 305 . 1 1 32 32 THR HG21 H 1 1.31 0.03 . 1 . . . . 31 THR HG2 . 15983 1 306 . 1 1 32 32 THR HG22 H 1 1.31 0.03 . 1 . . . . 31 THR HG2 . 15983 1 307 . 1 1 32 32 THR HG23 H 1 1.31 0.03 . 1 . . . . 31 THR HG2 . 15983 1 308 . 1 1 32 32 THR CA C 13 60.65 0.3 . 1 . . . . 31 THR CA . 15983 1 309 . 1 1 32 32 THR N N 15 124.41 0.3 . 1 . . . . 31 THR N . 15983 1 310 . 1 1 33 33 CYS H H 1 9.13 0.03 . 1 . . . . 32 CYS H . 15983 1 311 . 1 1 33 33 CYS HA H 1 4.79 0.03 . 1 . . . . 32 CYS HA . 15983 1 312 . 1 1 33 33 CYS HB2 H 1 3.33 0.03 . 2 . . . . 32 CYS HB2 . 15983 1 313 . 1 1 33 33 CYS HB3 H 1 2.93 0.03 . 2 . . . . 32 CYS HB3 . 15983 1 314 . 1 1 33 33 CYS CA C 13 55.24 0.3 . 1 . . . . 32 CYS CA . 15983 1 315 . 1 1 33 33 CYS N N 15 114.2 0.3 . 1 . . . . 32 CYS N . 15983 1 316 . 1 1 34 34 GLY H H 1 7.82 0.03 . 1 . . . . 33 GLY H . 15983 1 317 . 1 1 34 34 GLY HA2 H 1 4.05 0.03 . 1 . . . . 33 GLY HA2 . 15983 1 318 . 1 1 34 34 GLY HA3 H 1 4.05 0.03 . 1 . . . . 33 GLY HA3 . 15983 1 319 . 1 1 34 34 GLY CA C 13 46.96 0.3 . 1 . . . . 33 GLY CA . 15983 1 320 . 1 1 34 34 GLY N N 15 109.12 0.3 . 1 . . . . 33 GLY N . 15983 1 321 . 1 1 35 35 THR H H 1 8.61 0.03 . 1 . . . . 34 THR H . 15983 1 322 . 1 1 35 35 THR HA H 1 4.16 0.03 . 1 . . . . 34 THR HA . 15983 1 323 . 1 1 35 35 THR HB H 1 4.43 0.03 . 1 . . . . 34 THR HB . 15983 1 324 . 1 1 35 35 THR HG21 H 1 1.15 0.03 . 1 . . . . 34 THR HG2 . 15983 1 325 . 1 1 35 35 THR HG22 H 1 1.15 0.03 . 1 . . . . 34 THR HG2 . 15983 1 326 . 1 1 35 35 THR HG23 H 1 1.15 0.03 . 1 . . . . 34 THR HG2 . 15983 1 327 . 1 1 35 35 THR CA C 13 63.1 0.3 . 1 . . . . 34 THR CA . 15983 1 328 . 1 1 35 35 THR N N 15 123.2 0.3 . 1 . . . . 34 THR N . 15983 1 329 . 1 1 36 36 CYS H H 1 8.04 0.03 . 1 . . . . 35 CYS H . 15983 1 330 . 1 1 36 36 CYS HA H 1 4.56 0.03 . 1 . . . . 35 CYS HA . 15983 1 331 . 1 1 36 36 CYS HB2 H 1 3.08 0.03 . 2 . . . . 35 CYS HB2 . 15983 1 332 . 1 1 36 36 CYS HB3 H 1 3.31 0.03 . 2 . . . . 35 CYS HB3 . 15983 1 333 . 1 1 36 36 CYS CA C 13 54.59 0.03 . 1 . . . . 35 CYS CA . 15983 1 334 . 1 1 37 37 NH2 N N 15 117.51 0.3 . 1 . . . . 35 CYS N . 15983 1 335 . 1 1 37 37 NH2 HN1 H 1 7.64 0.3 . 2 . . . . 35 CYS H1 . 15983 1 336 . 1 1 37 37 NH2 HN2 H 1 7.17 0.3 . 2 . . . . 35 CYS H2 . 15983 1 stop_ save_