data_30318 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30318 _Entry.Title ; Solution structure of kappa-theraphotoxin-Aa1a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-28 _Entry.Accession_date 2017-07-28 _Entry.Last_release_date 2017-08-14 _Entry.Original_release_date 2017-08-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Y. Chin Y. K.Y. . . 30318 2 L. Ma L. . . . 30318 3 G. King G. F. . . 30318 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Spider toxins; Inhibitor cystine knot; Theraphotoxin' . 30318 TOXIN . 30318 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30318 spectral_peak_list 1 30318 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 121 30318 '15N chemical shifts' 38 30318 '1H chemical shifts' 235 30318 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 . . 2019-07-19 2017-07-28 update BMRB 'update entry citation' 30318 1 . . 2018-07-24 2017-07-28 original author 'original release' 30318 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5WLX 'BMRB Entry Tracking System' 30318 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30318 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30149017 _Citation.Full_citation . _Citation.Title ; Novel venom-derived inhibitors of the human EAG channel, a putative antiepileptic drug target ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Pharmacol.' _Citation.Journal_name_full 'Biochemical pharmacology' _Citation.Journal_volume 158 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-2968 _Citation.Journal_CSD 0353 _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 60 _Citation.Page_last 72 _Citation.Year 2018 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Linlin Ma L. . . . 30318 1 2 Yanni Chin . . . . 30318 1 3 Zoltan Dekan Z. . . . 30318 1 4 Volker Herzig V. . . . 30318 1 5 'Chun Yuen' Chow C. Y. . . 30318 1 6 Jacqueline Heighway J. . . . 30318 1 7 'Sau Wing' Lam S. W. . . 30318 1 8 Gilles Guillemin G. J. . . 30318 1 9 Paul Alewood P. F. . . 30318 1 10 Glenn King G. F. . . 30318 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30318 _Assembly.ID 1 _Assembly.Name Kappa-theraphotoxin-Aa1a _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 entity_1 1 $entity_1 A A yes . . . . . . 30318 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30318 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GDCHKFLGWCRGEKDPCCEH LTCHVKHGWCVWDGTIX ; _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 yes _Entity.Nstd_chirality . _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 . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4163.811 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . GLY . 30318 1 2 . ASP . 30318 1 3 . CYS . 30318 1 4 . HIS . 30318 1 5 . LYS . 30318 1 6 . PHE . 30318 1 7 . LEU . 30318 1 8 . GLY . 30318 1 9 . TRP . 30318 1 10 . CYS . 30318 1 11 . ARG . 30318 1 12 . GLY . 30318 1 13 . GLU . 30318 1 14 . LYS . 30318 1 15 . ASP . 30318 1 16 . PRO . 30318 1 17 . CYS . 30318 1 18 . CYS . 30318 1 19 . GLU . 30318 1 20 . HIS . 30318 1 21 . LEU . 30318 1 22 . THR . 30318 1 23 . CYS . 30318 1 24 . HIS . 30318 1 25 . VAL . 30318 1 26 . LYS . 30318 1 27 . HIS . 30318 1 28 . GLY . 30318 1 29 . TRP . 30318 1 30 . CYS . 30318 1 31 . VAL . 30318 1 32 . TRP . 30318 1 33 . ASP . 30318 1 34 . GLY . 30318 1 35 . THR . 30318 1 36 . ILE . 30318 1 37 . NH2 . 30318 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 . GLY 1 1 30318 1 . ASP 2 2 30318 1 . CYS 3 3 30318 1 . HIS 4 4 30318 1 . LYS 5 5 30318 1 . PHE 6 6 30318 1 . LEU 7 7 30318 1 . GLY 8 8 30318 1 . TRP 9 9 30318 1 . CYS 10 10 30318 1 . ARG 11 11 30318 1 . GLY 12 12 30318 1 . GLU 13 13 30318 1 . LYS 14 14 30318 1 . ASP 15 15 30318 1 . PRO 16 16 30318 1 . CYS 17 17 30318 1 . CYS 18 18 30318 1 . GLU 19 19 30318 1 . HIS 20 20 30318 1 . LEU 21 21 30318 1 . THR 22 22 30318 1 . CYS 23 23 30318 1 . HIS 24 24 30318 1 . VAL 25 25 30318 1 . LYS 26 26 30318 1 . HIS 27 27 30318 1 . GLY 28 28 30318 1 . TRP 29 29 30318 1 . CYS 30 30 30318 1 . VAL 31 31 30318 1 . TRP 32 32 30318 1 . ASP 33 33 30318 1 . GLY 34 34 30318 1 . THR 35 35 30318 1 . ILE 36 36 30318 1 . NH2 37 37 30318 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 30318 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 446523 organism . Avicularia spiders . . Eukaryota Metazoa Avicularia . . . . . . . . . . . . . . 30318 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 30318 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30318 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 30318 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'OpenEye OEToolkits' _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 . _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 30318 NH2 N SMILES ACDLabs 10.04 30318 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30318 NH2 [NH2] SMILES CACTVS 3.341 30318 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30318 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30318 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30318 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 30318 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30318 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 . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30318 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30318 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30318 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 . 30318 NH2 2 . SING N HN2 no N 2 . 30318 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30318 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM Kappa-theraphotoxin-Aa1a, 20 mM sodium phosphate, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Kappa-theraphotoxin-Aa1a 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30318 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30318 1 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 30318 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 20 . mM 30318 1 pH 7.4 0.05 pH 30318 1 pressure 1 . atm 30318 1 temperature 298 . K 30318 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30318 _Software.ID 1 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30318 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30318 1 . 'peak picking' 30318 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30318 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30318 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30318 2 . refinement 30318 2 . 'structure calculation' 30318 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30318 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30318 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30318 3 . processing 30318 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30318 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model B _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30318 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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_1 Bruker B . 600 . . . 30318 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 30318 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30318 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30318 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30318 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30318 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30318 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.699 external indirect 0.25144953 . . . . . 30318 1 H 1 water protons . . . . ppm 4.699 external direct 1 . . . . . 30318 1 N 15 water protons . . . . ppm 4.699 external indirect 0.10132912 . . . . . 30318 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30318 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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' . . . 30318 1 2 '2D 1H-13C HSQC' . . . 30318 1 3 '2D 1H-1H TOCSY' . . . 30318 1 4 '2D 1H-1H NOESY' . . . 30318 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.Ambiguity_set_ID _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 GLY HA2 H 1 3.721 0.000 . 2 . . . . A 1 GLY HA2 . 30318 1 2 . 1 1 1 1 GLY HA3 H 1 3.721 0.000 . 2 . . . . A 1 GLY HA3 . 30318 1 3 . 1 1 1 1 GLY CA C 13 43.285 0.000 . 1 . . . . A 1 GLY CA . 30318 1 4 . 1 1 2 2 ASP H H 1 8.333 0.001 . 1 . . . . A 2 ASP H . 30318 1 5 . 1 1 2 2 ASP HA H 1 4.520 0.000 . 1 . . . . A 2 ASP HA . 30318 1 6 . 1 1 2 2 ASP HB2 H 1 2.331 0.002 . 2 . . . . A 2 ASP HB2 . 30318 1 7 . 1 1 2 2 ASP HB3 H 1 2.550 0.000 . 2 . . . . A 2 ASP HB3 . 30318 1 8 . 1 1 2 2 ASP CA C 13 53.916 0.000 . 1 . . . . A 2 ASP CA . 30318 1 9 . 1 1 2 2 ASP CB C 13 41.565 0.005 . 1 . . . . A 2 ASP CB . 30318 1 10 . 1 1 2 2 ASP N N 15 120.857 0.000 . 1 . . . . A 2 ASP N . 30318 1 11 . 1 1 3 3 CYS H H 1 8.080 0.000 . 1 . . . . A 3 CYS H . 30318 1 12 . 1 1 3 3 CYS HA H 1 4.485 0.000 . 1 . . . . A 3 CYS HA . 30318 1 13 . 1 1 3 3 CYS HB2 H 1 2.965 0.000 . 2 . . . . A 3 CYS HB2 . 30318 1 14 . 1 1 3 3 CYS HB3 H 1 2.802 0.000 . 2 . . . . A 3 CYS HB3 . 30318 1 15 . 1 1 3 3 CYS CA C 13 54.322 0.000 . 1 . . . . A 3 CYS CA . 30318 1 16 . 1 1 3 3 CYS CB C 13 42.044 0.001 . 1 . . . . A 3 CYS CB . 30318 1 17 . 1 1 3 3 CYS N N 15 115.080 0.000 . 1 . . . . A 3 CYS N . 30318 1 18 . 1 1 4 4 HIS H H 1 8.662 0.001 . 1 . . . . A 4 HIS H . 30318 1 19 . 1 1 4 4 HIS HA H 1 4.487 0.000 . 1 . . . . A 4 HIS HA . 30318 1 20 . 1 1 4 4 HIS HB2 H 1 2.919 0.000 . 1 . . . . A 4 HIS HB2 . 30318 1 21 . 1 1 4 4 HIS HB3 H 1 2.771 0.001 . 1 . . . . A 4 HIS HB3 . 30318 1 22 . 1 1 4 4 HIS HD2 H 1 6.877 0.000 . 1 . . . . A 4 HIS HD2 . 30318 1 23 . 1 1 4 4 HIS HE1 H 1 8.406 0.001 . 1 . . . . A 4 HIS HE1 . 30318 1 24 . 1 1 4 4 HIS CA C 13 55.713 0.000 . 1 . . . . A 4 HIS CA . 30318 1 25 . 1 1 4 4 HIS CB C 13 31.028 0.004 . 1 . . . . A 4 HIS CB . 30318 1 26 . 1 1 4 4 HIS CD2 C 13 119.585 0.000 . 1 . . . . A 4 HIS CD2 . 30318 1 27 . 1 1 4 4 HIS CE1 C 13 138.521 0.000 . 1 . . . . A 4 HIS CE1 . 30318 1 28 . 1 1 4 4 HIS N N 15 126.608 0.000 . 1 . . . . A 4 HIS N . 30318 1 29 . 1 1 5 5 LYS H H 1 8.303 0.001 . 1 . . . . A 5 LYS H . 30318 1 30 . 1 1 5 5 LYS HA H 1 3.944 0.000 . 1 . . . . A 5 LYS HA . 30318 1 31 . 1 1 5 5 LYS HB2 H 1 2.000 0.001 . 2 . . . . A 5 LYS HB2 . 30318 1 32 . 1 1 5 5 LYS HB3 H 1 1.652 0.001 . 2 . . . . A 5 LYS HB3 . 30318 1 33 . 1 1 5 5 LYS HG2 H 1 1.504 0.001 . 2 . . . . A 5 LYS HG2 . 30318 1 34 . 1 1 5 5 LYS HG3 H 1 1.367 0.002 . 2 . . . . A 5 LYS HG3 . 30318 1 35 . 1 1 5 5 LYS HD2 H 1 1.652 0.001 . 2 . . . . A 5 LYS HD2 . 30318 1 36 . 1 1 5 5 LYS HD3 H 1 1.652 0.001 . 2 . . . . A 5 LYS HD3 . 30318 1 37 . 1 1 5 5 LYS HE2 H 1 2.980 0.001 . 2 . . . . A 5 LYS HE2 . 30318 1 38 . 1 1 5 5 LYS HE3 H 1 2.980 0.001 . 2 . . . . A 5 LYS HE3 . 30318 1 39 . 1 1 5 5 LYS CA C 13 55.362 0.000 . 1 . . . . A 5 LYS CA . 30318 1 40 . 1 1 5 5 LYS CB C 13 33.645 0.023 . 1 . . . . A 5 LYS CB . 30318 1 41 . 1 1 5 5 LYS CG C 13 25.689 0.004 . 1 . . . . A 5 LYS CG . 30318 1 42 . 1 1 5 5 LYS CD C 13 29.238 0.000 . 1 . . . . A 5 LYS CD . 30318 1 43 . 1 1 5 5 LYS CE C 13 42.205 0.000 . 1 . . . . A 5 LYS CE . 30318 1 44 . 1 1 5 5 LYS N N 15 122.632 0.000 . 1 . . . . A 5 LYS N . 30318 1 45 . 1 1 6 6 PHE H H 1 8.152 0.001 . 1 . . . . A 6 PHE H . 30318 1 46 . 1 1 6 6 PHE HA H 1 3.664 0.002 . 1 . . . . A 6 PHE HA . 30318 1 47 . 1 1 6 6 PHE HB2 H 1 2.693 0.002 . 1 . . . . A 6 PHE HB2 . 30318 1 48 . 1 1 6 6 PHE HB3 H 1 2.587 0.002 . 1 . . . . A 6 PHE HB3 . 30318 1 49 . 1 1 6 6 PHE HD1 H 1 6.841 0.001 . 1 . . . . A 6 PHE HD1 . 30318 1 50 . 1 1 6 6 PHE HD2 H 1 6.841 0.001 . 1 . . . . A 6 PHE HD2 . 30318 1 51 . 1 1 6 6 PHE HE1 H 1 7.394 0.000 . 1 . . . . A 6 PHE HE1 . 30318 1 52 . 1 1 6 6 PHE HE2 H 1 7.394 0.000 . 1 . . . . A 6 PHE HE2 . 30318 1 53 . 1 1 6 6 PHE HZ H 1 7.346 0.000 . 1 . . . . A 6 PHE HZ . 30318 1 54 . 1 1 6 6 PHE CA C 13 59.382 0.000 . 1 . . . . A 6 PHE CA . 30318 1 55 . 1 1 6 6 PHE CB C 13 38.923 0.004 . 1 . . . . A 6 PHE CB . 30318 1 56 . 1 1 6 6 PHE CD1 C 13 131.282 0.000 . 1 . . . . A 6 PHE CD1 . 30318 1 57 . 1 1 6 6 PHE CE1 C 13 131.657 0.000 . 1 . . . . A 6 PHE CE1 . 30318 1 58 . 1 1 6 6 PHE CZ C 13 130.174 0.000 . 1 . . . . A 6 PHE CZ . 30318 1 59 . 1 1 6 6 PHE N N 15 119.427 0.000 . 1 . . . . A 6 PHE N . 30318 1 60 . 1 1 7 7 LEU H H 1 8.727 0.001 . 1 . . . . A 7 LEU H . 30318 1 61 . 1 1 7 7 LEU HA H 1 3.069 0.001 . 1 . . . . A 7 LEU HA . 30318 1 62 . 1 1 7 7 LEU HB2 H 1 1.478 0.002 . 2 . . . . A 7 LEU HB2 . 30318 1 63 . 1 1 7 7 LEU HB3 H 1 0.711 0.001 . 2 . . . . A 7 LEU HB3 . 30318 1 64 . 1 1 7 7 LEU HG H 1 -0.575 0.002 . 1 . . . . A 7 LEU HG . 30318 1 65 . 1 1 7 7 LEU HD11 H 1 -0.321 0.001 . 1 . . . . A 7 LEU HD11 . 30318 1 66 . 1 1 7 7 LEU HD12 H 1 -0.321 0.001 . 1 . . . . A 7 LEU HD12 . 30318 1 67 . 1 1 7 7 LEU HD13 H 1 -0.321 0.001 . 1 . . . . A 7 LEU HD13 . 30318 1 68 . 1 1 7 7 LEU HD21 H 1 0.143 0.002 . 1 . . . . A 7 LEU HD21 . 30318 1 69 . 1 1 7 7 LEU HD22 H 1 0.143 0.002 . 1 . . . . A 7 LEU HD22 . 30318 1 70 . 1 1 7 7 LEU HD23 H 1 0.143 0.002 . 1 . . . . A 7 LEU HD23 . 30318 1 71 . 1 1 7 7 LEU CA C 13 57.218 0.000 . 1 . . . . A 7 LEU CA . 30318 1 72 . 1 1 7 7 LEU CB C 13 38.113 0.003 . 1 . . . . A 7 LEU CB . 30318 1 73 . 1 1 7 7 LEU CG C 13 25.145 0.000 . 1 . . . . A 7 LEU CG . 30318 1 74 . 1 1 7 7 LEU CD1 C 13 21.800 0.000 . 1 . . . . A 7 LEU CD1 . 30318 1 75 . 1 1 7 7 LEU CD2 C 13 24.942 0.000 . 1 . . . . A 7 LEU CD2 . 30318 1 76 . 1 1 7 7 LEU N N 15 121.441 0.000 . 1 . . . . A 7 LEU N . 30318 1 77 . 1 1 8 8 GLY H H 1 9.017 0.001 . 1 . . . . A 8 GLY H . 30318 1 78 . 1 1 8 8 GLY HA2 H 1 3.986 0.000 . 1 . . . . A 8 GLY HA2 . 30318 1 79 . 1 1 8 8 GLY HA3 H 1 3.399 0.001 . 1 . . . . A 8 GLY HA3 . 30318 1 80 . 1 1 8 8 GLY CA C 13 44.768 0.000 . 1 . . . . A 8 GLY CA . 30318 1 81 . 1 1 8 8 GLY N N 15 110.584 0.000 . 1 . . . . A 8 GLY N . 30318 1 82 . 1 1 9 9 TRP H H 1 8.512 0.000 . 1 . . . . A 9 TRP H . 30318 1 83 . 1 1 9 9 TRP HA H 1 4.295 0.001 . 1 . . . . A 9 TRP HA . 30318 1 84 . 1 1 9 9 TRP HB2 H 1 3.233 0.000 . 2 . . . . A 9 TRP HB2 . 30318 1 85 . 1 1 9 9 TRP HB3 H 1 3.117 0.001 . 2 . . . . A 9 TRP HB3 . 30318 1 86 . 1 1 9 9 TRP HD1 H 1 7.087 0.001 . 1 . . . . A 9 TRP HD1 . 30318 1 87 . 1 1 9 9 TRP HE1 H 1 9.771 0.001 . 1 . . . . A 9 TRP HE1 . 30318 1 88 . 1 1 9 9 TRP HE3 H 1 7.788 0.001 . 1 . . . . A 9 TRP HE3 . 30318 1 89 . 1 1 9 9 TRP HZ2 H 1 7.425 0.001 . 1 . . . . A 9 TRP HZ2 . 30318 1 90 . 1 1 9 9 TRP HZ3 H 1 7.417 0.001 . 1 . . . . A 9 TRP HZ3 . 30318 1 91 . 1 1 9 9 TRP HH2 H 1 7.214 0.001 . 1 . . . . A 9 TRP HH2 . 30318 1 92 . 1 1 9 9 TRP CA C 13 59.248 0.000 . 1 . . . . A 9 TRP CA . 30318 1 93 . 1 1 9 9 TRP CB C 13 28.986 0.001 . 1 . . . . A 9 TRP CB . 30318 1 94 . 1 1 9 9 TRP CD1 C 13 127.014 0.000 . 1 . . . . A 9 TRP CD1 . 30318 1 95 . 1 1 9 9 TRP CE3 C 13 121.024 0.000 . 1 . . . . A 9 TRP CE3 . 30318 1 96 . 1 1 9 9 TRP CZ2 C 13 114.254 0.000 . 1 . . . . A 9 TRP CZ2 . 30318 1 97 . 1 1 9 9 TRP CZ3 C 13 123.057 0.000 . 1 . . . . A 9 TRP CZ3 . 30318 1 98 . 1 1 9 9 TRP CH2 C 13 124.939 0.000 . 1 . . . . A 9 TRP CH2 . 30318 1 99 . 1 1 9 9 TRP N N 15 125.709 0.000 . 1 . . . . A 9 TRP N . 30318 1 100 . 1 1 9 9 TRP NE1 N 15 128.709 0.000 . 1 . . . . A 9 TRP NE1 . 30318 1 101 . 1 1 10 10 CYS H H 1 8.505 0.001 . 1 . . . . A 10 CYS H . 30318 1 102 . 1 1 10 10 CYS HA H 1 4.256 0.001 . 1 . . . . A 10 CYS HA . 30318 1 103 . 1 1 10 10 CYS HB2 H 1 2.605 0.000 . 2 . . . . A 10 CYS HB2 . 30318 1 104 . 1 1 10 10 CYS HB3 H 1 3.172 0.000 . 2 . . . . A 10 CYS HB3 . 30318 1 105 . 1 1 10 10 CYS CA C 13 54.127 0.000 . 1 . . . . A 10 CYS CA . 30318 1 106 . 1 1 10 10 CYS CB C 13 45.810 0.005 . 1 . . . . A 10 CYS CB . 30318 1 107 . 1 1 10 10 CYS N N 15 118.730 0.000 . 1 . . . . A 10 CYS N . 30318 1 108 . 1 1 11 11 ARG H H 1 6.732 0.001 . 1 . . . . A 11 ARG H . 30318 1 109 . 1 1 11 11 ARG HA H 1 3.806 0.000 . 1 . . . . A 11 ARG HA . 30318 1 110 . 1 1 11 11 ARG HB2 H 1 1.399 0.000 . 1 . . . . A 11 ARG HB2 . 30318 1 111 . 1 1 11 11 ARG HB3 H 1 1.570 0.000 . 1 . . . . A 11 ARG HB3 . 30318 1 112 . 1 1 11 11 ARG HG2 H 1 1.455 0.001 . 2 . . . . A 11 ARG HG2 . 30318 1 113 . 1 1 11 11 ARG HG3 H 1 1.455 0.001 . 2 . . . . A 11 ARG HG3 . 30318 1 114 . 1 1 11 11 ARG HD2 H 1 3.193 0.002 . 2 . . . . A 11 ARG HD2 . 30318 1 115 . 1 1 11 11 ARG HD3 H 1 3.193 0.002 . 2 . . . . A 11 ARG HD3 . 30318 1 116 . 1 1 11 11 ARG CA C 13 58.441 0.000 . 1 . . . . A 11 ARG CA . 30318 1 117 . 1 1 11 11 ARG CB C 13 29.871 0.001 . 1 . . . . A 11 ARG CB . 30318 1 118 . 1 1 11 11 ARG CG C 13 26.016 0.000 . 1 . . . . A 11 ARG CG . 30318 1 119 . 1 1 11 11 ARG CD C 13 43.793 0.000 . 1 . . . . A 11 ARG CD . 30318 1 120 . 1 1 11 11 ARG N N 15 128.514 0.000 . 1 . . . . A 11 ARG N . 30318 1 121 . 1 1 12 12 GLY H H 1 8.910 0.001 . 1 . . . . A 12 GLY H . 30318 1 122 . 1 1 12 12 GLY HA2 H 1 4.034 0.000 . 2 . . . . A 12 GLY HA2 . 30318 1 123 . 1 1 12 12 GLY HA3 H 1 3.667 0.000 . 2 . . . . A 12 GLY HA3 . 30318 1 124 . 1 1 12 12 GLY CA C 13 45.817 0.005 . 1 . . . . A 12 GLY CA . 30318 1 125 . 1 1 12 12 GLY N N 15 116.593 0.000 . 1 . . . . A 12 GLY N . 30318 1 126 . 1 1 13 13 GLU H H 1 7.306 0.000 . 1 . . . . A 13 GLU H . 30318 1 127 . 1 1 13 13 GLU HA H 1 4.280 0.000 . 1 . . . . A 13 GLU HA . 30318 1 128 . 1 1 13 13 GLU HB2 H 1 2.413 0.001 . 2 . . . . A 13 GLU HB2 . 30318 1 129 . 1 1 13 13 GLU HB3 H 1 1.697 0.001 . 2 . . . . A 13 GLU HB3 . 30318 1 130 . 1 1 13 13 GLU HG2 H 1 2.078 0.000 . 2 . . . . A 13 GLU HG2 . 30318 1 131 . 1 1 13 13 GLU HG3 H 1 1.771 0.001 . 2 . . . . A 13 GLU HG3 . 30318 1 132 . 1 1 13 13 GLU CA C 13 55.102 0.000 . 1 . . . . A 13 GLU CA . 30318 1 133 . 1 1 13 13 GLU CB C 13 30.328 0.011 . 1 . . . . A 13 GLU CB . 30318 1 134 . 1 1 13 13 GLU CG C 13 35.703 0.004 . 1 . . . . A 13 GLU CG . 30318 1 135 . 1 1 13 13 GLU N N 15 118.506 0.000 . 1 . . . . A 13 GLU N . 30318 1 136 . 1 1 14 14 LYS H H 1 8.594 0.001 . 1 . . . . A 14 LYS H . 30318 1 137 . 1 1 14 14 LYS HA H 1 4.007 0.001 . 1 . . . . A 14 LYS HA . 30318 1 138 . 1 1 14 14 LYS HB2 H 1 1.734 0.001 . 2 . . . . A 14 LYS HB2 . 30318 1 139 . 1 1 14 14 LYS HB3 H 1 1.734 0.001 . 2 . . . . A 14 LYS HB3 . 30318 1 140 . 1 1 14 14 LYS HG2 H 1 1.393 0.001 . 2 . . . . A 14 LYS HG2 . 30318 1 141 . 1 1 14 14 LYS HG3 H 1 1.393 0.001 . 2 . . . . A 14 LYS HG3 . 30318 1 142 . 1 1 14 14 LYS HD2 H 1 1.600 0.003 . 2 . . . . A 14 LYS HD2 . 30318 1 143 . 1 1 14 14 LYS HD3 H 1 1.600 0.003 . 2 . . . . A 14 LYS HD3 . 30318 1 144 . 1 1 14 14 LYS HE2 H 1 2.927 0.001 . 2 . . . . A 14 LYS HE2 . 30318 1 145 . 1 1 14 14 LYS HE3 H 1 2.927 0.001 . 2 . . . . A 14 LYS HE3 . 30318 1 146 . 1 1 14 14 LYS CA C 13 58.097 0.000 . 1 . . . . A 14 LYS CA . 30318 1 147 . 1 1 14 14 LYS CB C 13 32.905 0.000 . 1 . . . . A 14 LYS CB . 30318 1 148 . 1 1 14 14 LYS CG C 13 24.658 0.000 . 1 . . . . A 14 LYS CG . 30318 1 149 . 1 1 14 14 LYS CD C 13 28.898 0.000 . 1 . . . . A 14 LYS CD . 30318 1 150 . 1 1 14 14 LYS CE C 13 42.042 0.000 . 1 . . . . A 14 LYS CE . 30318 1 151 . 1 1 14 14 LYS N N 15 120.502 0.000 . 1 . . . . A 14 LYS N . 30318 1 152 . 1 1 15 15 ASP H H 1 8.104 0.001 . 1 . . . . A 15 ASP H . 30318 1 153 . 1 1 15 15 ASP HA H 1 4.957 0.000 . 1 . . . . A 15 ASP HA . 30318 1 154 . 1 1 15 15 ASP HB2 H 1 2.347 0.000 . 2 . . . . A 15 ASP HB2 . 30318 1 155 . 1 1 15 15 ASP HB3 H 1 2.107 0.000 . 2 . . . . A 15 ASP HB3 . 30318 1 156 . 1 1 15 15 ASP CA C 13 52.003 0.000 . 1 . . . . A 15 ASP CA . 30318 1 157 . 1 1 15 15 ASP CB C 13 40.456 0.008 . 1 . . . . A 15 ASP CB . 30318 1 158 . 1 1 15 15 ASP N N 15 118.769 0.000 . 1 . . . . A 15 ASP N . 30318 1 159 . 1 1 16 16 PRO HA H 1 4.659 0.000 . 1 . . . . A 16 PRO HA . 30318 1 160 . 1 1 16 16 PRO HB2 H 1 2.311 0.001 . 2 . . . . A 16 PRO HB2 . 30318 1 161 . 1 1 16 16 PRO HB3 H 1 2.136 0.001 . 2 . . . . A 16 PRO HB3 . 30318 1 162 . 1 1 16 16 PRO HG2 H 1 2.000 0.001 . 2 . . . . A 16 PRO HG2 . 30318 1 163 . 1 1 16 16 PRO HG3 H 1 1.601 0.001 . 2 . . . . A 16 PRO HG3 . 30318 1 164 . 1 1 16 16 PRO HD2 H 1 3.641 0.002 . 2 . . . . A 16 PRO HD2 . 30318 1 165 . 1 1 16 16 PRO HD3 H 1 3.641 0.002 . 2 . . . . A 16 PRO HD3 . 30318 1 166 . 1 1 16 16 PRO CB C 13 33.055 0.004 . 1 . . . . A 16 PRO CB . 30318 1 167 . 1 1 16 16 PRO CG C 13 26.526 0.003 . 1 . . . . A 16 PRO CG . 30318 1 168 . 1 1 16 16 PRO CD C 13 49.845 0.000 . 1 . . . . A 16 PRO CD . 30318 1 169 . 1 1 17 17 CYS H H 1 8.677 0.001 . 1 . . . . A 17 CYS H . 30318 1 170 . 1 1 17 17 CYS HA H 1 4.911 0.000 . 1 . . . . A 17 CYS HA . 30318 1 171 . 1 1 17 17 CYS HB2 H 1 2.501 0.000 . 1 . . . . A 17 CYS HB2 . 30318 1 172 . 1 1 17 17 CYS HB3 H 1 3.066 0.000 . 1 . . . . A 17 CYS HB3 . 30318 1 173 . 1 1 17 17 CYS CA C 13 57.142 0.000 . 1 . . . . A 17 CYS CA . 30318 1 174 . 1 1 17 17 CYS CB C 13 41.279 0.007 . 1 . . . . A 17 CYS CB . 30318 1 175 . 1 1 17 17 CYS N N 15 115.530 0.000 . 1 . . . . A 17 CYS N . 30318 1 176 . 1 1 18 18 CYS H H 1 9.200 0.000 . 1 . . . . A 18 CYS H . 30318 1 177 . 1 1 18 18 CYS HA H 1 4.445 0.000 . 1 . . . . A 18 CYS HA . 30318 1 178 . 1 1 18 18 CYS HB2 H 1 3.421 0.001 . 2 . . . . A 18 CYS HB2 . 30318 1 179 . 1 1 18 18 CYS HB3 H 1 2.529 0.003 . 2 . . . . A 18 CYS HB3 . 30318 1 180 . 1 1 18 18 CYS CA C 13 53.807 0.000 . 1 . . . . A 18 CYS CA . 30318 1 181 . 1 1 18 18 CYS CB C 13 39.998 0.003 . 1 . . . . A 18 CYS CB . 30318 1 182 . 1 1 18 18 CYS N N 15 120.311 0.000 . 1 . . . . A 18 CYS N . 30318 1 183 . 1 1 19 19 GLU H H 1 8.109 0.001 . 1 . . . . A 19 GLU H . 30318 1 184 . 1 1 19 19 GLU HA H 1 3.877 0.001 . 1 . . . . A 19 GLU HA . 30318 1 185 . 1 1 19 19 GLU HB2 H 1 1.709 0.000 . 2 . . . . A 19 GLU HB2 . 30318 1 186 . 1 1 19 19 GLU HB3 H 1 1.618 0.000 . 2 . . . . A 19 GLU HB3 . 30318 1 187 . 1 1 19 19 GLU HG2 H 1 1.716 0.000 . 2 . . . . A 19 GLU HG2 . 30318 1 188 . 1 1 19 19 GLU HG3 H 1 2.001 0.000 . 2 . . . . A 19 GLU HG3 . 30318 1 189 . 1 1 19 19 GLU CA C 13 58.024 0.000 . 1 . . . . A 19 GLU CA . 30318 1 190 . 1 1 19 19 GLU CB C 13 29.584 0.000 . 1 . . . . A 19 GLU CB . 30318 1 191 . 1 1 19 19 GLU CG C 13 35.603 0.000 . 1 . . . . A 19 GLU CG . 30318 1 192 . 1 1 19 19 GLU N N 15 117.788 0.000 . 1 . . . . A 19 GLU N . 30318 1 193 . 1 1 20 20 HIS H H 1 8.614 0.000 . 1 . . . . A 20 HIS H . 30318 1 194 . 1 1 20 20 HIS HA H 1 4.295 0.000 . 1 . . . . A 20 HIS HA . 30318 1 195 . 1 1 20 20 HIS HB2 H 1 3.912 0.000 . 2 . . . . A 20 HIS HB2 . 30318 1 196 . 1 1 20 20 HIS HB3 H 1 3.588 0.003 . 2 . . . . A 20 HIS HB3 . 30318 1 197 . 1 1 20 20 HIS HD2 H 1 7.148 0.001 . 1 . . . . A 20 HIS HD2 . 30318 1 198 . 1 1 20 20 HIS HE1 H 1 8.436 0.001 . 1 . . . . A 20 HIS HE1 . 30318 1 199 . 1 1 20 20 HIS CA C 13 57.787 0.000 . 1 . . . . A 20 HIS CA . 30318 1 200 . 1 1 20 20 HIS CB C 13 26.552 0.002 . 1 . . . . A 20 HIS CB . 30318 1 201 . 1 1 20 20 HIS CD2 C 13 120.202 0.000 . 1 . . . . A 20 HIS CD2 . 30318 1 202 . 1 1 20 20 HIS CE1 C 13 136.987 0.000 . 1 . . . . A 20 HIS CE1 . 30318 1 203 . 1 1 20 20 HIS N N 15 112.402 0.000 . 1 . . . . A 20 HIS N . 30318 1 204 . 1 1 21 21 LEU H H 1 7.814 0.002 . 1 . . . . A 21 LEU H . 30318 1 205 . 1 1 21 21 LEU HA H 1 5.285 0.001 . 1 . . . . A 21 LEU HA . 30318 1 206 . 1 1 21 21 LEU HB2 H 1 2.177 0.002 . 1 . . . . A 21 LEU HB2 . 30318 1 207 . 1 1 21 21 LEU HB3 H 1 1.033 0.002 . 1 . . . . A 21 LEU HB3 . 30318 1 208 . 1 1 21 21 LEU HG H 1 1.234 0.001 . 1 . . . . A 21 LEU HG . 30318 1 209 . 1 1 21 21 LEU HD11 H 1 0.579 0.001 . 1 . . . . A 21 LEU HD11 . 30318 1 210 . 1 1 21 21 LEU HD12 H 1 0.579 0.001 . 1 . . . . A 21 LEU HD12 . 30318 1 211 . 1 1 21 21 LEU HD13 H 1 0.579 0.001 . 1 . . . . A 21 LEU HD13 . 30318 1 212 . 1 1 21 21 LEU HD21 H 1 -0.145 0.001 . 1 . . . . A 21 LEU HD21 . 30318 1 213 . 1 1 21 21 LEU HD22 H 1 -0.145 0.001 . 1 . . . . A 21 LEU HD22 . 30318 1 214 . 1 1 21 21 LEU HD23 H 1 -0.145 0.001 . 1 . . . . A 21 LEU HD23 . 30318 1 215 . 1 1 21 21 LEU CA C 13 53.475 0.000 . 1 . . . . A 21 LEU CA . 30318 1 216 . 1 1 21 21 LEU CB C 13 45.765 0.011 . 1 . . . . A 21 LEU CB . 30318 1 217 . 1 1 21 21 LEU CG C 13 26.419 0.000 . 1 . . . . A 21 LEU CG . 30318 1 218 . 1 1 21 21 LEU CD1 C 13 27.089 0.000 . 1 . . . . A 21 LEU CD1 . 30318 1 219 . 1 1 21 21 LEU CD2 C 13 24.526 0.000 . 1 . . . . A 21 LEU CD2 . 30318 1 220 . 1 1 21 21 LEU N N 15 118.131 0.000 . 1 . . . . A 21 LEU N . 30318 1 221 . 1 1 22 22 THR H H 1 9.454 0.001 . 1 . . . . A 22 THR H . 30318 1 222 . 1 1 22 22 THR HA H 1 4.508 0.001 . 1 . . . . A 22 THR HA . 30318 1 223 . 1 1 22 22 THR HB H 1 3.820 0.001 . 1 . . . . A 22 THR HB . 30318 1 224 . 1 1 22 22 THR HG21 H 1 0.923 0.001 . 1 . . . . A 22 THR HG21 . 30318 1 225 . 1 1 22 22 THR HG22 H 1 0.923 0.001 . 1 . . . . A 22 THR HG22 . 30318 1 226 . 1 1 22 22 THR HG23 H 1 0.923 0.001 . 1 . . . . A 22 THR HG23 . 30318 1 227 . 1 1 22 22 THR CA C 13 59.803 0.000 . 1 . . . . A 22 THR CA . 30318 1 228 . 1 1 22 22 THR CB C 13 70.913 0.000 . 1 . . . . A 22 THR CB . 30318 1 229 . 1 1 22 22 THR CG2 C 13 19.642 0.000 . 1 . . . . A 22 THR CG2 . 30318 1 230 . 1 1 22 22 THR N N 15 115.598 0.000 . 1 . . . . A 22 THR N . 30318 1 231 . 1 1 23 23 CYS H H 1 8.661 0.000 . 1 . . . . A 23 CYS H . 30318 1 232 . 1 1 23 23 CYS HA H 1 4.501 0.000 . 1 . . . . A 23 CYS HA . 30318 1 233 . 1 1 23 23 CYS HB2 H 1 2.770 0.000 . 2 . . . . A 23 CYS HB2 . 30318 1 234 . 1 1 23 23 CYS HB3 H 1 2.840 0.000 . 2 . . . . A 23 CYS HB3 . 30318 1 235 . 1 1 23 23 CYS CB C 13 39.188 0.003 . 1 . . . . A 23 CYS CB . 30318 1 236 . 1 1 23 23 CYS N N 15 119.403 0.000 . 1 . . . . A 23 CYS N . 30318 1 237 . 1 1 24 24 HIS H H 1 8.463 0.001 . 1 . . . . A 24 HIS H . 30318 1 238 . 1 1 24 24 HIS HA H 1 4.046 0.001 . 1 . . . . A 24 HIS HA . 30318 1 239 . 1 1 24 24 HIS HB2 H 1 3.141 0.002 . 1 . . . . A 24 HIS HB2 . 30318 1 240 . 1 1 24 24 HIS HB3 H 1 2.667 0.002 . 1 . . . . A 24 HIS HB3 . 30318 1 241 . 1 1 24 24 HIS HD2 H 1 7.192 0.000 . 1 . . . . A 24 HIS HD2 . 30318 1 242 . 1 1 24 24 HIS HE1 H 1 7.231 0.000 . 1 . . . . A 24 HIS HE1 . 30318 1 243 . 1 1 24 24 HIS CA C 13 59.239 0.000 . 1 . . . . A 24 HIS CA . 30318 1 244 . 1 1 24 24 HIS CB C 13 31.889 0.005 . 1 . . . . A 24 HIS CB . 30318 1 245 . 1 1 24 24 HIS CD2 C 13 118.681 0.000 . 1 . . . . A 24 HIS CD2 . 30318 1 246 . 1 1 24 24 HIS CE1 C 13 139.108 0.000 . 1 . . . . A 24 HIS CE1 . 30318 1 247 . 1 1 24 24 HIS N N 15 133.838 0.000 . 1 . . . . A 24 HIS N . 30318 1 248 . 1 1 25 25 VAL H H 1 8.174 0.001 . 1 . . . . A 25 VAL H . 30318 1 249 . 1 1 25 25 VAL HA H 1 3.526 0.002 . 1 . . . . A 25 VAL HA . 30318 1 250 . 1 1 25 25 VAL HB H 1 1.864 0.002 . 1 . . . . A 25 VAL HB . 30318 1 251 . 1 1 25 25 VAL HG11 H 1 0.756 0.001 . 2 . . . . A 25 VAL HG11 . 30318 1 252 . 1 1 25 25 VAL HG12 H 1 0.756 0.001 . 2 . . . . A 25 VAL HG12 . 30318 1 253 . 1 1 25 25 VAL HG13 H 1 0.756 0.001 . 2 . . . . A 25 VAL HG13 . 30318 1 254 . 1 1 25 25 VAL HG21 H 1 0.740 0.000 . 2 . . . . A 25 VAL HG21 . 30318 1 255 . 1 1 25 25 VAL HG22 H 1 0.740 0.000 . 2 . . . . A 25 VAL HG22 . 30318 1 256 . 1 1 25 25 VAL HG23 H 1 0.740 0.000 . 2 . . . . A 25 VAL HG23 . 30318 1 257 . 1 1 25 25 VAL CA C 13 65.313 0.000 . 1 . . . . A 25 VAL CA . 30318 1 258 . 1 1 25 25 VAL CB C 13 31.644 0.000 . 1 . . . . A 25 VAL CB . 30318 1 259 . 1 1 25 25 VAL CG1 C 13 20.489 0.000 . 1 . . . . A 25 VAL CG1 . 30318 1 260 . 1 1 25 25 VAL CG2 C 13 20.598 0.000 . 1 . . . . A 25 VAL CG2 . 30318 1 261 . 1 1 25 25 VAL N N 15 127.264 0.000 . 1 . . . . A 25 VAL N . 30318 1 262 . 1 1 26 26 LYS H H 1 8.727 0.001 . 1 . . . . A 26 LYS H . 30318 1 263 . 1 1 26 26 LYS HA H 1 4.211 0.001 . 1 . . . . A 26 LYS HA . 30318 1 264 . 1 1 26 26 LYS HB2 H 1 1.349 0.001 . 1 . . . . A 26 LYS HB2 . 30318 1 265 . 1 1 26 26 LYS HB3 H 1 1.434 0.000 . 1 . . . . A 26 LYS HB3 . 30318 1 266 . 1 1 26 26 LYS HG2 H 1 0.999 0.000 . 1 . . . . A 26 LYS HG2 . 30318 1 267 . 1 1 26 26 LYS HG3 H 1 1.219 0.000 . 1 . . . . A 26 LYS HG3 . 30318 1 268 . 1 1 26 26 LYS HD2 H 1 1.391 0.000 . 2 . . . . A 26 LYS HD2 . 30318 1 269 . 1 1 26 26 LYS HD3 H 1 1.443 0.000 . 2 . . . . A 26 LYS HD3 . 30318 1 270 . 1 1 26 26 LYS HE2 H 1 2.789 0.001 . 2 . . . . A 26 LYS HE2 . 30318 1 271 . 1 1 26 26 LYS HE3 H 1 2.789 0.001 . 2 . . . . A 26 LYS HE3 . 30318 1 272 . 1 1 26 26 LYS CA C 13 57.247 0.000 . 1 . . . . A 26 LYS CA . 30318 1 273 . 1 1 26 26 LYS CB C 13 33.822 0.010 . 1 . . . . A 26 LYS CB . 30318 1 274 . 1 1 26 26 LYS CG C 13 24.799 0.003 . 1 . . . . A 26 LYS CG . 30318 1 275 . 1 1 26 26 LYS CD C 13 28.739 0.000 . 1 . . . . A 26 LYS CD . 30318 1 276 . 1 1 26 26 LYS CE C 13 41.947 0.000 . 1 . . . . A 26 LYS CE . 30318 1 277 . 1 1 26 26 LYS N N 15 122.884 0.000 . 1 . . . . A 26 LYS N . 30318 1 278 . 1 1 27 27 HIS H H 1 8.605 0.000 . 1 . . . . A 27 HIS H . 30318 1 279 . 1 1 27 27 HIS HA H 1 3.947 0.000 . 1 . . . . A 27 HIS HA . 30318 1 280 . 1 1 27 27 HIS HB2 H 1 0.932 0.000 . 2 . . . . A 27 HIS HB2 . 30318 1 281 . 1 1 27 27 HIS HB3 H 1 0.311 0.001 . 2 . . . . A 27 HIS HB3 . 30318 1 282 . 1 1 27 27 HIS HD2 H 1 5.287 0.000 . 1 . . . . A 27 HIS HD2 . 30318 1 283 . 1 1 27 27 HIS HE1 H 1 7.603 0.000 . 1 . . . . A 27 HIS HE1 . 30318 1 284 . 1 1 27 27 HIS CA C 13 56.877 0.000 . 1 . . . . A 27 HIS CA . 30318 1 285 . 1 1 27 27 HIS CB C 13 28.296 0.006 . 1 . . . . A 27 HIS CB . 30318 1 286 . 1 1 27 27 HIS CD2 C 13 119.163 0.000 . 1 . . . . A 27 HIS CD2 . 30318 1 287 . 1 1 27 27 HIS CE1 C 13 138.132 0.000 . 1 . . . . A 27 HIS CE1 . 30318 1 288 . 1 1 27 27 HIS N N 15 118.441 0.000 . 1 . . . . A 27 HIS N . 30318 1 289 . 1 1 28 28 GLY H H 1 7.638 0.001 . 1 . . . . A 28 GLY H . 30318 1 290 . 1 1 28 28 GLY HA2 H 1 3.155 0.000 . 1 . . . . A 28 GLY HA2 . 30318 1 291 . 1 1 28 28 GLY HA3 H 1 3.311 0.001 . 1 . . . . A 28 GLY HA3 . 30318 1 292 . 1 1 28 28 GLY CA C 13 45.654 0.000 . 1 . . . . A 28 GLY CA . 30318 1 293 . 1 1 28 28 GLY N N 15 100.829 0.000 . 1 . . . . A 28 GLY N . 30318 1 294 . 1 1 29 29 TRP H H 1 6.155 0.002 . 1 . . . . A 29 TRP H . 30318 1 295 . 1 1 29 29 TRP HA H 1 5.430 0.002 . 1 . . . . A 29 TRP HA . 30318 1 296 . 1 1 29 29 TRP HB2 H 1 2.731 0.001 . 2 . . . . A 29 TRP HB2 . 30318 1 297 . 1 1 29 29 TRP HB3 H 1 2.512 0.002 . 2 . . . . A 29 TRP HB3 . 30318 1 298 . 1 1 29 29 TRP HD1 H 1 6.694 0.001 . 1 . . . . A 29 TRP HD1 . 30318 1 299 . 1 1 29 29 TRP HE1 H 1 10.026 0.001 . 1 . . . . A 29 TRP HE1 . 30318 1 300 . 1 1 29 29 TRP HE3 H 1 7.332 0.001 . 1 . . . . A 29 TRP HE3 . 30318 1 301 . 1 1 29 29 TRP HZ2 H 1 6.628 0.002 . 1 . . . . A 29 TRP HZ2 . 30318 1 302 . 1 1 29 29 TRP HZ3 H 1 7.090 0.002 . 1 . . . . A 29 TRP HZ3 . 30318 1 303 . 1 1 29 29 TRP HH2 H 1 6.797 0.001 . 1 . . . . A 29 TRP HH2 . 30318 1 304 . 1 1 29 29 TRP CA C 13 54.301 0.000 . 1 . . . . A 29 TRP CA . 30318 1 305 . 1 1 29 29 TRP CB C 13 31.238 0.000 . 1 . . . . A 29 TRP CB . 30318 1 306 . 1 1 29 29 TRP CD1 C 13 126.458 0.000 . 1 . . . . A 29 TRP CD1 . 30318 1 307 . 1 1 29 29 TRP CE3 C 13 121.047 0.000 . 1 . . . . A 29 TRP CE3 . 30318 1 308 . 1 1 29 29 TRP CZ2 C 13 113.810 0.000 . 1 . . . . A 29 TRP CZ2 . 30318 1 309 . 1 1 29 29 TRP CZ3 C 13 121.768 0.000 . 1 . . . . A 29 TRP CZ3 . 30318 1 310 . 1 1 29 29 TRP CH2 C 13 124.068 0.000 . 1 . . . . A 29 TRP CH2 . 30318 1 311 . 1 1 29 29 TRP N N 15 110.737 0.000 . 1 . . . . A 29 TRP N . 30318 1 312 . 1 1 29 29 TRP NE1 N 15 130.324 0.000 . 1 . . . . A 29 TRP NE1 . 30318 1 313 . 1 1 30 30 CYS H H 1 8.638 0.001 . 1 . . . . A 30 CYS H . 30318 1 314 . 1 1 30 30 CYS HA H 1 5.001 0.001 . 1 . . . . A 30 CYS HA . 30318 1 315 . 1 1 30 30 CYS HB2 H 1 2.712 0.000 . 1 . . . . A 30 CYS HB2 . 30318 1 316 . 1 1 30 30 CYS HB3 H 1 3.182 0.000 . 1 . . . . A 30 CYS HB3 . 30318 1 317 . 1 1 30 30 CYS CA C 13 55.962 0.000 . 1 . . . . A 30 CYS CA . 30318 1 318 . 1 1 30 30 CYS CB C 13 41.818 0.006 . 1 . . . . A 30 CYS CB . 30318 1 319 . 1 1 30 30 CYS N N 15 119.102 0.000 . 1 . . . . A 30 CYS N . 30318 1 320 . 1 1 31 31 VAL H H 1 9.521 0.001 . 1 . . . . A 31 VAL H . 30318 1 321 . 1 1 31 31 VAL HA H 1 4.973 0.000 . 1 . . . . A 31 VAL HA . 30318 1 322 . 1 1 31 31 VAL HB H 1 2.697 0.002 . 1 . . . . A 31 VAL HB . 30318 1 323 . 1 1 31 31 VAL HG11 H 1 1.039 0.002 . 1 . . . . A 31 VAL HG11 . 30318 1 324 . 1 1 31 31 VAL HG12 H 1 1.039 0.002 . 1 . . . . A 31 VAL HG12 . 30318 1 325 . 1 1 31 31 VAL HG13 H 1 1.039 0.002 . 1 . . . . A 31 VAL HG13 . 30318 1 326 . 1 1 31 31 VAL HG21 H 1 1.280 0.002 . 1 . . . . A 31 VAL HG21 . 30318 1 327 . 1 1 31 31 VAL HG22 H 1 1.280 0.002 . 1 . . . . A 31 VAL HG22 . 30318 1 328 . 1 1 31 31 VAL HG23 H 1 1.280 0.002 . 1 . . . . A 31 VAL HG23 . 30318 1 329 . 1 1 31 31 VAL CA C 13 59.505 0.000 . 1 . . . . A 31 VAL CA . 30318 1 330 . 1 1 31 31 VAL CB C 13 35.483 0.000 . 1 . . . . A 31 VAL CB . 30318 1 331 . 1 1 31 31 VAL CG1 C 13 18.575 0.000 . 1 . . . . A 31 VAL CG1 . 30318 1 332 . 1 1 31 31 VAL CG2 C 13 22.689 0.000 . 1 . . . . A 31 VAL CG2 . 30318 1 333 . 1 1 31 31 VAL N N 15 116.549 0.000 . 1 . . . . A 31 VAL N . 30318 1 334 . 1 1 32 32 TRP H H 1 7.795 0.001 . 1 . . . . A 32 TRP H . 30318 1 335 . 1 1 32 32 TRP HA H 1 4.916 0.001 . 1 . . . . A 32 TRP HA . 30318 1 336 . 1 1 32 32 TRP HB2 H 1 3.032 0.001 . 1 . . . . A 32 TRP HB2 . 30318 1 337 . 1 1 32 32 TRP HB3 H 1 3.456 0.001 . 1 . . . . A 32 TRP HB3 . 30318 1 338 . 1 1 32 32 TRP HD1 H 1 7.096 0.001 . 1 . . . . A 32 TRP HD1 . 30318 1 339 . 1 1 32 32 TRP HE1 H 1 8.822 0.003 . 1 . . . . A 32 TRP HE1 . 30318 1 340 . 1 1 32 32 TRP HE3 H 1 7.711 0.001 . 1 . . . . A 32 TRP HE3 . 30318 1 341 . 1 1 32 32 TRP HZ2 H 1 7.058 0.001 . 1 . . . . A 32 TRP HZ2 . 30318 1 342 . 1 1 32 32 TRP HZ3 H 1 7.004 0.000 . 1 . . . . A 32 TRP HZ3 . 30318 1 343 . 1 1 32 32 TRP HH2 H 1 7.080 0.001 . 1 . . . . A 32 TRP HH2 . 30318 1 344 . 1 1 32 32 TRP CA C 13 58.184 0.000 . 1 . . . . A 32 TRP CA . 30318 1 345 . 1 1 32 32 TRP CB C 13 29.560 0.006 . 1 . . . . A 32 TRP CB . 30318 1 346 . 1 1 32 32 TRP CD1 C 13 127.973 0.000 . 1 . . . . A 32 TRP CD1 . 30318 1 347 . 1 1 32 32 TRP CE3 C 13 121.751 0.000 . 1 . . . . A 32 TRP CE3 . 30318 1 348 . 1 1 32 32 TRP CZ2 C 13 114.246 0.000 . 1 . . . . A 32 TRP CZ2 . 30318 1 349 . 1 1 32 32 TRP CZ3 C 13 121.700 0.000 . 1 . . . . A 32 TRP CZ3 . 30318 1 350 . 1 1 32 32 TRP CH2 C 13 124.561 0.000 . 1 . . . . A 32 TRP CH2 . 30318 1 351 . 1 1 32 32 TRP N N 15 121.520 0.000 . 1 . . . . A 32 TRP N . 30318 1 352 . 1 1 32 32 TRP NE1 N 15 128.632 0.000 . 1 . . . . A 32 TRP NE1 . 30318 1 353 . 1 1 33 33 ASP H H 1 8.750 0.000 . 1 . . . . A 33 ASP H . 30318 1 354 . 1 1 33 33 ASP HA H 1 4.448 0.001 . 1 . . . . A 33 ASP HA . 30318 1 355 . 1 1 33 33 ASP HB2 H 1 2.739 0.000 . 2 . . . . A 33 ASP HB2 . 30318 1 356 . 1 1 33 33 ASP HB3 H 1 2.317 0.000 . 2 . . . . A 33 ASP HB3 . 30318 1 357 . 1 1 33 33 ASP CA C 13 53.839 0.000 . 1 . . . . A 33 ASP CA . 30318 1 358 . 1 1 33 33 ASP CB C 13 41.066 0.005 . 1 . . . . A 33 ASP CB . 30318 1 359 . 1 1 33 33 ASP N N 15 123.980 0.000 . 1 . . . . A 33 ASP N . 30318 1 360 . 1 1 34 34 GLY H H 1 7.761 0.000 . 1 . . . . A 34 GLY H . 30318 1 361 . 1 1 34 34 GLY HA2 H 1 3.469 0.000 . 2 . . . . A 34 GLY HA2 . 30318 1 362 . 1 1 34 34 GLY HA3 H 1 3.913 0.000 . 2 . . . . A 34 GLY HA3 . 30318 1 363 . 1 1 34 34 GLY CA C 13 45.495 0.000 . 1 . . . . A 34 GLY CA . 30318 1 364 . 1 1 34 34 GLY N N 15 107.987 0.000 . 1 . . . . A 34 GLY N . 30318 1 365 . 1 1 35 35 THR H H 1 8.232 0.002 . 1 . . . . A 35 THR H . 30318 1 366 . 1 1 35 35 THR HA H 1 4.280 0.000 . 1 . . . . A 35 THR HA . 30318 1 367 . 1 1 35 35 THR HB H 1 4.234 0.001 . 1 . . . . A 35 THR HB . 30318 1 368 . 1 1 35 35 THR HG21 H 1 1.114 0.002 . 1 . . . . A 35 THR HG21 . 30318 1 369 . 1 1 35 35 THR HG22 H 1 1.114 0.002 . 1 . . . . A 35 THR HG22 . 30318 1 370 . 1 1 35 35 THR HG23 H 1 1.114 0.002 . 1 . . . . A 35 THR HG23 . 30318 1 371 . 1 1 35 35 THR CA C 13 62.493 0.000 . 1 . . . . A 35 THR CA . 30318 1 372 . 1 1 35 35 THR CB C 13 70.346 0.000 . 1 . . . . A 35 THR CB . 30318 1 373 . 1 1 35 35 THR CG2 C 13 21.463 0.000 . 1 . . . . A 35 THR CG2 . 30318 1 374 . 1 1 35 35 THR N N 15 113.492 0.000 . 1 . . . . A 35 THR N . 30318 1 375 . 1 1 36 36 ILE H H 1 7.895 0.001 . 1 . . . . A 36 ILE H . 30318 1 376 . 1 1 36 36 ILE HA H 1 3.945 0.001 . 1 . . . . A 36 ILE HA . 30318 1 377 . 1 1 36 36 ILE HB H 1 1.651 0.000 . 1 . . . . A 36 ILE HB . 30318 1 378 . 1 1 36 36 ILE HG12 H 1 1.276 0.000 . 2 . . . . A 36 ILE HG12 . 30318 1 379 . 1 1 36 36 ILE HG13 H 1 1.013 0.001 . 2 . . . . A 36 ILE HG13 . 30318 1 380 . 1 1 36 36 ILE HG21 H 1 0.665 0.003 . 1 . . . . A 36 ILE HG21 . 30318 1 381 . 1 1 36 36 ILE HG22 H 1 0.665 0.003 . 1 . . . . A 36 ILE HG22 . 30318 1 382 . 1 1 36 36 ILE HG23 H 1 0.665 0.003 . 1 . . . . A 36 ILE HG23 . 30318 1 383 . 1 1 36 36 ILE HD11 H 1 0.606 0.000 . 1 . . . . A 36 ILE HD11 . 30318 1 384 . 1 1 36 36 ILE HD12 H 1 0.606 0.000 . 1 . . . . A 36 ILE HD12 . 30318 1 385 . 1 1 36 36 ILE HD13 H 1 0.606 0.000 . 1 . . . . A 36 ILE HD13 . 30318 1 386 . 1 1 36 36 ILE CA C 13 60.550 0.000 . 1 . . . . A 36 ILE CA . 30318 1 387 . 1 1 36 36 ILE CB C 13 38.635 0.000 . 1 . . . . A 36 ILE CB . 30318 1 388 . 1 1 36 36 ILE CG1 C 13 27.020 0.009 . 1 . . . . A 36 ILE CG1 . 30318 1 389 . 1 1 36 36 ILE CG2 C 13 17.246 0.000 . 1 . . . . A 36 ILE CG2 . 30318 1 390 . 1 1 36 36 ILE CD1 C 13 12.594 0.000 . 1 . . . . A 36 ILE CD1 . 30318 1 391 . 1 1 36 36 ILE N N 15 122.055 0.000 . 1 . . . . A 36 ILE N . 30318 1 392 . 1 1 37 37 NH2 N N 15 110.726 0.002 . 1 . . . . A 37 NH2 N . 30318 1 393 . 1 1 37 37 NH2 HN1 H 1 6.906 0.002 . 1 . . . . A 37 NH2 HN1 . 30318 1 394 . 1 1 37 37 NH2 HN2 H 1 7.387 0.001 . 1 . . . . A 37 NH2 HN2 . 30318 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30318 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 h # CYANAFORMAT Hh 11 6.696 10.025 1 T 0.000e+00 0.00e+00 - 0 0 0 0 12 10.026 6.694 1 T 0.000e+00 0.00e+00 - 0 0 0 0 13 7.088 9.771 1 T 0.000e+00 0.00e+00 - 0 0 0 0 14 9.772 7.086 1 T 0.000e+00 0.00e+00 - 0 0 0 0 15 4.973 9.519 1 T 0.000e+00 0.00e+00 - 0 0 0 0 16 3.819 9.454 1 T 0.000e+00 0.00e+00 - 0 0 0 0 17 4.509 9.452 1 T 0.000e+00 0.00e+00 - 0 0 0 0 18 0.924 9.455 1 T 0.000e+00 0.00e+00 - 0 0 0 0 19 4.445 9.201 1 T 0.000e+00 0.00e+00 - 0 0 0 0 20 3.421 9.200 1 T 0.000e+00 0.00e+00 - 0 0 0 0 21 2.527 9.201 1 T 0.000e+00 0.00e+00 - 0 0 0 0 22 3.667 8.910 1 T 0.000e+00 0.00e+00 - 0 0 0 0 23 4.034 8.909 1 T 0.000e+00 0.00e+00 - 0 0 0 0 24 3.399 9.016 1 T 0.000e+00 0.00e+00 - 0 0 0 0 25 3.986 9.019 1 T 0.000e+00 0.00e+00 - 0 0 0 0 26 7.086 8.823 1 T 1.079e+06 0.00e+00 a 0 0 0 0 27 8.824 7.097 1 T 0.000e+00 0.00e+00 - 0 0 0 0 28 4.448 8.750 1 T 0.000e+00 0.00e+00 - 0 0 0 0 29 2.317 8.750 1 T 0.000e+00 0.00e+00 - 0 0 0 0 30 2.739 8.750 1 T 0.000e+00 0.00e+00 - 0 0 0 0 31 1.444 8.727 1 T 0.000e+00 0.00e+00 - 0 0 0 0 32 1.348 8.727 1 T 0.000e+00 0.00e+00 - 0 0 0 0 33 1.219 8.727 1 T 0.000e+00 0.00e+00 - 0 0 0 0 34 0.999 8.726 1 T 0.000e+00 0.00e+00 - 0 0 0 0 35 0.711 8.729 1 T 0.000e+00 0.00e+00 - 0 0 0 0 36 3.069 8.728 1 T 0.000e+00 0.00e+00 - 0 0 0 0 37 4.210 8.728 1 T 0.000e+00 0.00e+00 - 0 0 0 0 39 2.919 8.663 1 T 0.000e+00 0.00e+00 - 0 0 0 0 40 2.840 8.661 1 T 0.000e+00 0.00e+00 - 0 0 0 0 41 2.771 8.661 1 T 0.000e+00 0.00e+00 - 0 0 0 0 42 4.488 8.662 1 T 0.000e+00 0.00e+00 - 0 0 0 0 43 4.911 8.677 1 T 0.000e+00 0.00e+00 - 0 0 0 0 44 3.066 8.678 1 T 0.000e+00 0.00e+00 - 0 0 0 0 45 2.501 8.678 1 T 0.000e+00 0.00e+00 - 0 0 0 0 46 5.001 8.638 1 T 0.000e+00 0.00e+00 - 0 0 0 0 47 3.182 8.638 1 T 0.000e+00 0.00e+00 - 0 0 0 0 48 4.295 8.614 1 T 0.000e+00 0.00e+00 - 0 0 0 0 49 3.587 8.614 1 T 0.000e+00 0.00e+00 - 0 0 0 0 50 0.311 8.605 1 T 0.000e+00 0.00e+00 - 0 0 0 0 51 0.932 8.605 1 T 0.000e+00 0.00e+00 - 0 0 0 0 52 1.393 8.593 1 T 0.000e+00 0.00e+00 - 0 0 0 0 53 1.603 8.594 1 T 0.000e+00 0.00e+00 - 0 0 0 0 54 1.734 8.594 1 T 0.000e+00 0.00e+00 - 0 0 0 0 55 4.007 8.596 1 T 0.000e+00 0.00e+00 - 0 0 0 0 56 3.947 8.605 1 T 0.000e+00 0.00e+00 - 0 0 0 0 57 4.294 8.513 1 T 0.000e+00 0.00e+00 - 0 0 0 0 58 3.172 8.506 1 T 0.000e+00 0.00e+00 - 0 0 0 0 59 3.233 8.512 1 T 0.000e+00 0.00e+00 - 0 0 0 0 60 3.118 8.512 1 T 0.000e+00 0.00e+00 - 0 0 0 0 61 2.605 8.504 1 T 0.000e+00 0.00e+00 - 0 0 0 0 62 4.256 8.505 1 T 0.000e+00 0.00e+00 - 0 0 0 0 63 4.047 8.463 1 T 0.000e+00 0.00e+00 - 0 0 0 0 64 2.668 8.463 1 T 0.000e+00 0.00e+00 - 0 0 0 0 65 4.520 8.332 1 T 0.000e+00 0.00e+00 - 0 0 0 0 68 3.944 8.304 1 T 0.000e+00 0.00e+00 - 0 0 0 0 69 2.001 8.303 1 T 0.000e+00 0.00e+00 - 0 0 0 0 70 1.652 8.304 1 T 0.000e+00 0.00e+00 - 0 0 0 0 71 1.505 8.301 1 T 0.000e+00 0.00e+00 - 0 0 0 0 72 1.369 8.304 1 T 0.000e+00 0.00e+00 - 0 0 0 0 73 1.116 8.235 1 T 0.000e+00 0.00e+00 - 0 0 0 0 74 4.280 8.230 1 T 0.000e+00 0.00e+00 - 0 0 0 0 75 4.235 8.231 1 T 0.000e+00 0.00e+00 - 0 0 0 0 76 3.522 8.174 1 T 0.000e+00 0.00e+00 - 0 0 0 0 77 2.347 8.105 1 T 0.000e+00 0.00e+00 - 0 0 0 0 78 2.107 8.104 1 T 0.000e+00 0.00e+00 - 0 0 0 0 79 3.876 8.109 1 T 0.000e+00 0.00e+00 - 0 0 0 0 80 4.957 8.104 1 T 0.000e+00 0.00e+00 - 0 0 0 0 81 2.802 8.080 1 T 0.000e+00 0.00e+00 - 0 0 0 0 82 2.965 8.080 1 T 0.000e+00 0.00e+00 - 0 0 0 0 83 4.485 8.080 1 T 0.000e+00 0.00e+00 - 0 0 0 0 84 3.946 7.895 1 T 0.000e+00 0.00e+00 - 0 0 0 0 85 1.651 7.895 1 T 0.000e+00 0.00e+00 - 0 0 0 0 86 0.662 7.894 1 T 0.000e+00 0.00e+00 - 0 0 0 0 87 1.033 7.815 1 T 0.000e+00 0.00e+00 - 0 0 0 0 88 1.234 7.815 1 T 0.000e+00 0.00e+00 - 0 0 0 0 89 2.175 7.814 1 T 0.000e+00 0.00e+00 - 0 0 0 0 90 3.032 7.794 1 T 0.000e+00 0.00e+00 - 0 0 0 0 91 3.456 7.796 1 T 0.000e+00 0.00e+00 - 0 0 0 0 92 4.916 7.794 1 T 0.000e+00 0.00e+00 - 0 0 0 0 93 5.285 7.813 1 T 0.000e+00 0.00e+00 - 0 0 0 0 94 3.913 7.760 1 T 0.000e+00 0.00e+00 - 0 0 0 0 95 3.469 7.761 1 T 0.000e+00 0.00e+00 - 0 0 0 0 96 2.078 7.306 1 T 0.000e+00 0.00e+00 - 0 0 0 0 97 2.413 7.305 1 T 0.000e+00 0.00e+00 - 0 0 0 0 98 4.280 7.306 1 T 0.000e+00 0.00e+00 - 0 0 0 0 99 1.772 7.306 1 T 0.000e+00 0.00e+00 - 0 0 0 0 100 1.697 7.306 1 T 0.000e+00 0.00e+00 - 0 0 0 0 101 3.190 7.116 1 T 0.000e+00 0.00e+00 - 0 0 0 0 103 3.807 6.734 1 T 0.000e+00 0.00e+00 - 0 0 0 0 104 1.455 6.734 1 T 0.000e+00 0.00e+00 - 0 0 0 0 105 1.574 6.732 1 T 9.645e+05 0.00e+00 a 0 0 0 0 106 2.731 6.154 1 T 0.000e+00 0.00e+00 - 0 0 0 0 107 2.512 6.153 1 T 0.000e+00 0.00e+00 - 0 0 0 0 108 5.430 6.157 1 T 0.000e+00 0.00e+00 - 0 0 0 0 109 3.155 7.637 1 T 0.000e+00 0.00e+00 - 0 0 0 0 110 3.311 7.639 1 T 0.000e+00 0.00e+00 - 0 0 0 0 111 2.711 8.640 1 T 0.000e+00 0.00e+00 - 0 0 0 0 112 2.001 3.876 1 T 0.000e+00 0.00e+00 - 0 0 0 0 113 1.716 3.876 1 T 0.000e+00 0.00e+00 - 0 0 0 0 114 1.618 3.877 1 T 0.000e+00 0.00e+00 - 0 0 0 0 115 3.912 8.613 1 T 0.000e+00 0.00e+00 - 0 0 0 0 116 1.113 4.233 1 T 0.000e+00 0.00e+00 - 0 0 0 0 117 1.013 7.895 1 T 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- 0 0 0 0 1402 3.944 0.580 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1403 4.954 3.628 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1404 -0.144 1.229 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1405 -0.144 1.035 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1406 -0.321 1.280 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1407 0.610 1.287 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1408 0.581 1.235 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1409 4.012 1.595 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1410 3.944 1.650 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1411 3.877 1.708 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1412 3.875 1.617 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1413 3.805 1.567 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1414 3.944 1.498 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1415 3.944 1.368 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1416 3.807 1.453 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1417 3.669 1.461 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1422 7.710 1.231 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1423 7.813 1.229 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1424 7.796 1.276 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1425 7.901 1.268 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1426 7.900 1.110 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1427 7.811 1.030 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1428 7.904 1.016 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1432 8.664 3.817 1 T 0.000e+00 0.00e+00 - 0 0 0 0 1369 4.450 2.526 1 T 4.237e+05 0.00e+00 a 0 0 0 0 1370 4.445 3.423 1 T 6.422e+05 0.00e+00 a 0 0 0 0 1371 2.526 0.578 1 T 1.451e+06 0.00e+00 a 0 0 0 0 1372 2.706 0.579 1 T 8.924e+05 0.00e+00 a 0 0 0 0 1373 3.180 0.580 1 T 3.347e+05 0.00e+00 a 0 0 0 0 1374 3.064 0.579 1 T 5.281e+05 0.00e+00 a 0 0 0 0 1375 3.660 0.579 1 T 4.390e+05 0.00e+00 a 0 0 0 0 1376 4.452 0.579 1 T 1.597e+05 0.00e+00 a 0 0 0 0 1377 4.987 0.576 1 T 1.073e+05 0.00e+00 a 0 0 0 0 1378 4.909 0.578 1 T 2.706e+05 0.00e+00 a 0 0 0 0 1379 5.277 0.581 1 T 1.927e+05 0.00e+00 a 0 0 0 0 1380 2.176 0.579 1 T 1.066e+06 0.00e+00 a 0 0 0 0 1381 3.942 2.525 1 T 2.064e+05 0.00e+00 a 0 0 0 0 1382 3.945 3.424 1 T 6.656e+05 0.00e+00 a 0 0 0 0 1383 4.995 3.180 1 T 3.947e+05 0.00e+00 a 0 0 0 0 1385 -0.146 3.067 1 T 1.955e+05 0.00e+00 a 0 0 0 0 1386 1.232 3.063 1 T 1.316e+05 0.00e+00 a 0 0 0 0 1387 1.279 3.069 1 T 1.717e+05 0.00e+00 a 0 0 0 0 1389 2.501 3.063 1 T 2.684e+06 0.00e+00 a 0 0 0 0 1390 2.513 3.063 1 T 2.504e+06 0.00e+00 a 0 0 0 0 1391 3.063 2.512 1 T 2.538e+06 0.00e+00 a 0 0 0 0 1392 3.062 2.500 1 T 3.002e+06 0.00e+00 a 0 0 0 0 1393 4.296 2.512 1 T 2.920e+05 0.00e+00 a 0 0 0 0 1394 4.908 3.065 1 T 6.966e+05 0.00e+00 a 0 0 0 0 1395 8.661 3.066 1 T 4.002e+05 0.00e+00 a 0 0 0 0 1396 7.794 2.512 1 T 2.038e+05 0.00e+00 a 0 0 0 0 1397 7.813 2.500 1 T 1.514e+05 0.00e+00 a 0 0 0 0 1398 7.709 3.025 1 T 2.364e+05 0.00e+00 a 0 0 0 0 1399 9.203 2.526 1 T 6.377e+05 0.00e+00 a 0 0 0 0 1400 2.499 9.202 1 T 1.225e+06 0.00e+00 a 0 0 0 0 1401 3.240 7.786 1 T 9.184e+05 0.00e+00 a 0 0 0 0 1402 3.111 7.787 1 T 5.726e+05 0.00e+00 a 0 0 0 0 1403 3.069 6.695 1 T 1.141e+06 0.00e+00 a 0 0 0 0 1404 3.172 6.731 1 T 4.366e+05 0.00e+00 a 0 0 0 0 1405 3.154 6.732 1 T 4.084e+05 0.00e+00 a 0 0 0 0 1406 2.660 6.696 1 T 2.306e+05 0.00e+00 a 0 0 0 0 1407 3.140 6.695 1 T 2.467e+05 0.00e+00 a 0 0 0 0 1409 2.092 6.732 1 T 8.886e+04 0.00e+00 a 0 0 0 0 1410 3.657 6.697 1 T 1.045e+05 0.00e+00 a 0 0 0 0 1411 6.908 3.947 1 T 1.732e+05 0.00e+00 a 0 0 0 0 1412 2.693 6.156 1 T 5.358e+05 0.00e+00 a 0 0 0 0 1413 2.661 6.155 1 T 5.824e+05 0.00e+00 a 0 0 0 0 1414 0.922 5.286 1 T 1.001e+06 0.00e+00 a 0 0 0 0 1415 3.808 1.398 1 T 5.142e+05 0.00e+00 a 0 0 0 0 1416 8.505 1.399 1 T 6.704e+04 0.00e+00 a 0 0 0 0 1417 1.455 3.310 1 T 3.494e+05 0.00e+00 a 0 0 0 0 1418 1.403 3.809 1 T 7.233e+05 0.00e+00 a 0 0 0 0 1419 1.398 3.185 1 T 1.265e+06 0.00e+00 a 0 0 0 0 1420 1.399 3.156 1 T 6.561e+05 0.00e+00 a 0 0 0 0 1421 1.455 3.156 1 T 7.219e+05 0.00e+00 a 0 0 0 0 1422 1.566 3.156 1 T 3.403e+05 0.00e+00 a 0 0 0 0 1423 3.805 3.310 1 T 1.238e+05 0.00e+00 a 0 0 0 0 1424 3.810 3.182 1 T 2.525e+05 0.00e+00 a 0 0 0 0 1425 3.810 3.157 1 T 1.067e+05 0.00e+00 a 0 0 0 0 1426 7.217 3.185 1 T 1.737e+05 0.00e+00 a 0 0 0 0 1427 7.219 3.155 1 T 2.680e+05 0.00e+00 a 0 0 0 0 1428 7.639 3.184 1 T 7.435e+05 0.00e+00 a 0 0 0 0 1429 7.424 3.156 1 T 1.749e+05 0.00e+00 a 0 0 0 0 1430 6.734 3.184 1 T 2.902e+05 0.00e+00 a 0 0 0 0 1431 6.733 3.156 1 T 2.612e+05 0.00e+00 a 0 0 0 0 1432 3.155 1.401 1 T 6.473e+05 0.00e+00 a 0 0 0 0 1433 3.156 1.454 1 T 1.471e+06 0.00e+00 a 0 0 0 0 1434 3.156 1.571 1 T 5.418e+05 0.00e+00 a 0 0 0 0 1435 1.400 7.636 1 T 1.636e+05 0.00e+00 a 0 0 0 0 1436 1.401 6.734 1 T 8.725e+05 0.00e+00 a 0 0 0 0 1437 4.280 8.596 1 T 2.746e+06 0.00e+00 a 0 0 0 0 1438 6.155 8.604 1 T 1.306e+05 0.00e+00 a 0 0 0 0 1439 3.821 2.333 1 T 3.146e+05 0.00e+00 a 0 0 0 0 1440 3.821 2.293 1 T 3.202e+05 0.00e+00 a 0 0 0 0 1441 8.673 1.602 1 T 9.311e+04 0.00e+00 a 0 0 0 0 1442 4.661 2.107 1 T 1.954e+05 0.00e+00 a 0 0 0 0 1443 4.474 1.599 1 T 1.252e+05 0.00e+00 a 0 0 0 0 1444 3.640 2.107 1 T 5.477e+05 0.00e+00 a 0 0 0 0 1445 3.637 2.349 1 T 6.973e+05 0.00e+00 a 0 0 0 0 1446 4.487 2.138 1 T 1.420e+05 0.00e+00 a 0 0 0 0 1447 6.154 0.932 1 T 1.634e+05 0.00e+00 a 0 0 0 0 1448 2.668 0.932 1 T 4.131e+05 0.00e+00 a 0 0 0 0 1449 8.605 0.932 1 T 3.932e+05 0.00e+00 a 0 0 0 0 1450 8.607 1.228 1 T 1.204e+05 0.00e+00 a 0 0 0 0 1451 8.734 1.227 1 T 1.689e+05 0.00e+00 a 0 0 0 0 1452 8.741 1.032 1 T 1.612e+05 0.00e+00 a 0 0 0 0 1453 8.741 0.920 1 T 1.616e+05 0.00e+00 a 0 0 0 0 1454 8.729 0.747 1 T 4.780e+05 0.00e+00 a 0 0 0 0 1455 8.734 0.577 1 T 1.370e+05 0.00e+00 a 0 0 0 0 1456 8.652 0.575 1 T 1.011e+05 0.00e+00 a 0 0 0 0 1457 7.798 1.039 1 T 6.500e+05 0.00e+00 a 0 0 0 0 1458 6.697 1.039 1 T 1.538e+05 0.00e+00 a 0 0 0 0 1459 6.841 1.040 1 T 1.261e+05 0.00e+00 a 0 0 0 0 1460 9.519 0.921 1 T 2.740e+05 0.00e+00 a 0 0 0 0 1461 9.454 1.039 1 T 7.609e+05 0.00e+00 a 0 0 0 0 1462 4.912 1.039 1 T 2.458e+05 0.00e+00 a 0 0 0 0 1463 4.047 1.039 1 T 4.356e+05 0.00e+00 a 0 0 0 0 1464 4.048 0.918 1 T 2.331e+05 0.00e+00 a 0 0 0 0 1465 4.053 0.744 1 T 3.155e+05 0.00e+00 a 0 0 0 0 1466 4.209 0.744 1 T 2.525e+05 0.00e+00 a 0 0 0 0 1467 2.311 0.919 1 T 4.875e+05 0.00e+00 a 0 0 0 0 1468 2.693 8.728 1 T 6.378e+05 0.00e+00 a 0 0 0 0 1469 4.910 6.875 1 T 3.676e+05 0.00e+00 a 0 0 0 0 1470 6.839 7.345 1 T 7.496e+05 0.00e+00 a 0 0 0 0 1471 4.970 7.345 1 T 2.669e+05 0.00e+00 a 0 0 0 0 1472 3.665 7.346 1 T 6.413e+04 0.00e+00 a 0 0 0 0 1473 3.459 7.346 1 T 5.363e+04 0.00e+00 a 0 0 0 0 1474 2.695 7.346 1 T 6.181e+05 0.00e+00 a 0 0 0 0 1475 2.587 7.346 1 T 5.190e+04 0.00e+00 a 0 0 0 0 1476 1.278 7.346 1 T 1.576e+05 0.00e+00 a 0 0 0 0 1478 0.140 7.345 1 T 3.787e+05 0.00e+00 a 0 0 0 0 1479 -0.579 7.346 1 T 1.745e+05 0.00e+00 a 0 0 0 0 1480 -0.320 7.345 1 T 4.466e+05 0.00e+00 a 0 0 0 0 1482 7.795 7.394 1 T 1.295e+06 0.00e+00 a 0 0 0 0 1483 7.794 7.345 1 T 5.613e+05 0.00e+00 a 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 11.9705 ppm . . . 4.699 . . 30318 1 stop_ save_