data_31213 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31213 _Entry.Title ; Solution structure of sigma-S-GVIIIA conotoxin extracted from Conus geographus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-11-12 _Entry.Accession_date 2024-11-12 _Entry.Last_release_date 2025-03-07 _Entry.Original_release_date 2025-03-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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. Peck Y. . . . 31213 2 N. Daly N. L. . . 31213 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '5-HT3 antagonist' . 31213 GFCK . 31213 NEUROPEPTIDE . 31213 'cysteine-rich peptide' . 31213 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31213 spectral_peak_list 1 31213 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 88 31213 '1H chemical shifts' 221 31213 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-05-08 . original BMRB . 31213 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9EBE 'BMRB Entry Tracking System' 31213 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31213 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural characterisation of a cysteine-rich conotoxin, sigma-S-GVIIIA, extracted from the defensive venom of the marine cone snail Conus geographus ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Y. Peck Y. . . . 31213 1 2 D. Wilson D. T. . . 31213 1 3 D. Lennox-Bulow D. . . . 31213 1 4 J. Giribaldi J. . . . 31213 1 5 J. Seymour J. . . . 31213 1 6 S. Dutertre S. . . . 31213 1 7 K. Rosengren K. J. . . 31213 1 8 M. Liddell M. J. . . 31213 1 9 N. Daly N. L. . . 31213 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31213 _Assembly.ID 1 _Assembly.Name 'Sigma-conotoxin GVIIIA' _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 unit_1 1 $entity_1 A A yes . . . . . . 31213 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_asym_ID_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_asym_ID_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 11 11 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . . . 31213 1 2 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . . . 31213 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31213 _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 ; GCTRTCGGXKCTGTCTCTNS SKCGCRYNVHPSGXGCGCAC SX ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4206.616 _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 . 31213 1 2 . CYS . 31213 1 3 . THR . 31213 1 4 . ARG . 31213 1 5 . THR . 31213 1 6 . CYS . 31213 1 7 . GLY . 31213 1 8 . GLY . 31213 1 9 . HYP . 31213 1 10 . LYS . 31213 1 11 . CYS . 31213 1 12 . THR . 31213 1 13 . GLY . 31213 1 14 . THR . 31213 1 15 . CYS . 31213 1 16 . THR . 31213 1 17 . CYS . 31213 1 18 . THR . 31213 1 19 . ASN . 31213 1 20 . SER . 31213 1 21 . SER . 31213 1 22 . LYS . 31213 1 23 . CYS . 31213 1 24 . GLY . 31213 1 25 . CYS . 31213 1 26 . ARG . 31213 1 27 . TYR . 31213 1 28 . ASN . 31213 1 29 . VAL . 31213 1 30 . HIS . 31213 1 31 . PRO . 31213 1 32 . SER . 31213 1 33 . GLY . 31213 1 34 . BTR . 31213 1 35 . GLY . 31213 1 36 . CYS . 31213 1 37 . GLY . 31213 1 38 . CYS . 31213 1 39 . ALA . 31213 1 40 . CYS . 31213 1 41 . SER . 31213 1 42 . NH2 . 31213 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 31213 1 . CYS 2 2 31213 1 . THR 3 3 31213 1 . ARG 4 4 31213 1 . THR 5 5 31213 1 . CYS 6 6 31213 1 . GLY 7 7 31213 1 . GLY 8 8 31213 1 . HYP 9 9 31213 1 . LYS 10 10 31213 1 . CYS 11 11 31213 1 . THR 12 12 31213 1 . GLY 13 13 31213 1 . THR 14 14 31213 1 . CYS 15 15 31213 1 . THR 16 16 31213 1 . CYS 17 17 31213 1 . THR 18 18 31213 1 . ASN 19 19 31213 1 . SER 20 20 31213 1 . SER 21 21 31213 1 . LYS 22 22 31213 1 . CYS 23 23 31213 1 . GLY 24 24 31213 1 . CYS 25 25 31213 1 . ARG 26 26 31213 1 . TYR 27 27 31213 1 . ASN 28 28 31213 1 . VAL 29 29 31213 1 . HIS 30 30 31213 1 . PRO 31 31 31213 1 . SER 32 32 31213 1 . GLY 33 33 31213 1 . BTR 34 34 31213 1 . GLY 35 35 31213 1 . CYS 36 36 31213 1 . GLY 37 37 31213 1 . CYS 38 38 31213 1 . ALA 39 39 31213 1 . CYS 40 40 31213 1 . SER 41 41 31213 1 . NH2 42 42 31213 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 31213 _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 . 6491 organism . 'Conus geographus' 'geography cone' . . Eukaryota Metazoa Conus geographus . . . . . . . . . . . . . 31213 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BTR _Chem_comp.Entry_ID 31213 _Chem_comp.ID BTR _Chem_comp.Provenance PDB _Chem_comp.Name 6-BROMO-TRYPTOPHAN _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code BTR _Chem_comp.PDB_code BTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code W _Chem_comp.Three_letter_code BTR _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TRP _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 'C11 H11 Br N2 O2' _Chem_comp.Formula_weight 283.121 _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 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=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 InChI InChI 1.03 31213 BTR N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 31213 BTR N[CH](Cc1c[nH]c2cc(Br)ccc12)C(O)=O SMILES CACTVS 3.341 31213 BTR O=C(O)C(N)Cc2c1ccc(Br)cc1nc2 SMILES ACDLabs 10.04 31213 BTR OAORYCZPERQARS-VIFPVBQESA-N InChIKey InChI 1.03 31213 BTR c1cc2c(cc1Br)[nH]cc2CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31213 BTR c1cc2c(cc1Br)[nH]cc2C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31213 BTR 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-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31213 BTR 6-bromo-L-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 31213 BTR 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 N N . . . . 1.186 . 4.733 . 3.141 . 0.914 1.286 3.838 1 . 31213 BTR CA CA CA CA . C . . S 0 . . . 1 N N . . . . 0.406 . 5.029 . 1.898 . -0.261 0.455 3.543 2 . 31213 BTR C C C C . C . . N 0 . . . 1 N N . . . . 0.723 . 4.013 . 0.746 . -0.993 0.148 4.824 3 . 31213 BTR O O O O . O . . N 0 . . . 1 N N . . . . 0.837 . 4.390 . -0.428 . -0.383 0.071 5.864 4 . 31213 BTR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 0.818 . 2.706 . 1.070 . -2.321 -0.040 4.809 5 . 31213 BTR CB CB CB CB . C . . N 0 . . . 1 N N . . . . 0.687 . 6.476 . 1.384 . 0.189 -0.850 2.886 6 . 31213 BTR CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 2.094 . 7.025 . 1.660 . 0.921 -0.543 1.605 7 . 31213 BTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 2.475 . 7.800 . 2.774 . 2.239 -0.333 1.470 8 . 31213 BTR NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 Y N . . . . 3.826 . 8.184 . 2.703 . 2.540 -0.082 0.159 9 . 31213 BTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 4.276 . 7.623 . 1.520 . 1.392 -0.126 -0.600 10 . 31213 BTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 3.231 . 6.918 . 0.875 . 0.329 -0.423 0.271 11 . 31213 BTR CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 Y N . . . . 3.455 . 6.291 . -0.378 . -0.971 -0.524 -0.225 12 . 31213 BTR CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 Y N . . . . 4.737 . 6.343 . -0.926 . -1.203 -0.347 -1.560 13 . 31213 BTR CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 Y N . . . . 5.784 . 6.999 . -0.266 . -0.156 -0.059 -2.426 14 . 31213 BTR BR2 BR2 BR2 BR2 . BR . . N 0 . . . 0 N N . . . . 7.564 . 6.973 . -1.037 . -0.504 0.180 -4.269 15 . 31213 BTR CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 Y N . . . . 5.566 . 7.671 . 0.941 . 1.134 0.050 -1.955 16 . 31213 BTR H H H 1HN . H . . N 0 . . . 1 N N . . . . 2.201 . 4.877 . 3.171 . 1.497 0.751 4.465 17 . 31213 BTR H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 2.186 . 4.693 . 2.948 . 1.427 1.379 2.974 18 . 31213 BTR HA HA HA HA . H . . N 0 . . . 1 N N . . . . -0.678 . 4.940 . 2.118 . -0.924 0.992 2.865 19 . 31213 BTR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 1.010 . 2.090 . 0.372 . -2.791 -0.237 5.631 20 . 31213 BTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 0.470 . 6.536 . 0.300 . 0.852 -1.388 3.564 21 . 31213 BTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . -0.028 . 7.182 . 1.848 . -0.682 -1.467 2.667 22 . 31213 BTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 1.820 . 8.058 . 3.594 . 2.957 -0.357 2.277 23 . 31213 BTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 4.354 . 8.756 . 3.370 . 3.429 0.099 -0.184 24 . 31213 BTR HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 N N . . . . 2.657 . 5.780 . -0.897 . -1.790 -0.746 0.441 25 . 31213 BTR HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 N N . . . . 4.922 . 5.866 . -1.878 . -2.209 -0.430 -1.945 26 . 31213 BTR HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 N N . . . . 6.367 . 8.213 . 1.421 . 1.942 0.274 -2.636 27 . 31213 BTR 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 N N 1 . 31213 BTR 2 . SING N H N N 2 . 31213 BTR 3 . SING N H2 N N 3 . 31213 BTR 4 . SING CA C N N 4 . 31213 BTR 5 . SING CA CB N N 5 . 31213 BTR 6 . SING CA HA N N 6 . 31213 BTR 7 . DOUB C O N N 7 . 31213 BTR 8 . SING C OXT N N 8 . 31213 BTR 9 . SING OXT HXT N N 9 . 31213 BTR 10 . SING CB CG N N 10 . 31213 BTR 11 . SING CB HB2 N N 11 . 31213 BTR 12 . SING CB HB3 N N 12 . 31213 BTR 13 . DOUB CG CD1 Y N 13 . 31213 BTR 14 . SING CG CD2 Y N 14 . 31213 BTR 15 . SING CD1 NE1 Y N 15 . 31213 BTR 16 . SING CD1 HD1 N N 16 . 31213 BTR 17 . SING NE1 CE2 Y N 17 . 31213 BTR 18 . SING NE1 HE1 N N 18 . 31213 BTR 19 . DOUB CE2 CD2 Y N 19 . 31213 BTR 20 . SING CE2 CZ2 Y N 20 . 31213 BTR 21 . SING CD2 CE3 Y N 21 . 31213 BTR 22 . DOUB CE3 CZ3 Y N 22 . 31213 BTR 23 . SING CE3 HE3 N N 23 . 31213 BTR 24 . SING CZ3 CH2 Y N 24 . 31213 BTR 25 . SING CZ3 HZ3 N N 25 . 31213 BTR 26 . SING CH2 BR2 N N 26 . 31213 BTR 27 . DOUB CH2 CZ2 Y N 27 . 31213 BTR 28 . SING CZ2 HZ2 N N 28 . 31213 BTR stop_ save_ save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 31213 _Chem_comp.ID HYP _Chem_comp.Provenance PDB _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HYP _Chem_comp.PDB_code HYP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code HYP _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID PRO _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 HYDROXYPROLINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _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 C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 31213 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31213 HYP InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 InChI InChI 1.03 31213 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 31213 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 31213 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 31213 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 31213 HYP 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,4R)-4-hydroxypyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31213 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 31213 HYP 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 N N . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 31213 HYP CA CA CA CA . C . . S 0 . . . 1 N N . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 31213 HYP C C C C . C . . N 0 . . . 1 N N . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 31213 HYP O O O O . O . . N 0 . . . 1 N N . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 31213 HYP CB CB CB CB . C . . N 0 . . . 1 N N . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 31213 HYP CG CG CG CG . C . . R 0 . . . 1 N N . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 31213 HYP CD CD CD CD . C . . N 0 . . . 1 N N . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 31213 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 N N . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 31213 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 31213 HYP H H H H . H . . N 0 . . . 1 N Y . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 31213 HYP HA HA HA HA . H . . N 0 . . . 1 N N . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 31213 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 31213 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 31213 HYP HG HG HG HG . H . . N 0 . . . 1 N N . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 31213 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 N N . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 31213 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 N N . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 31213 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 N N . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 31213 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 31213 HYP 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 N N 1 . 31213 HYP 2 . SING N CD N N 2 . 31213 HYP 3 . SING N H N N 3 . 31213 HYP 4 . SING CA C N N 4 . 31213 HYP 5 . SING CA CB N N 5 . 31213 HYP 6 . SING CA HA N N 6 . 31213 HYP 7 . DOUB C O N N 7 . 31213 HYP 8 . SING C OXT N N 8 . 31213 HYP 9 . SING CB CG N N 9 . 31213 HYP 10 . SING CB HB2 N N 10 . 31213 HYP 11 . SING CB HB3 N N 11 . 31213 HYP 12 . SING CG CD N N 12 . 31213 HYP 13 . SING CG OD1 N N 13 . 31213 HYP 14 . SING CG HG N N 14 . 31213 HYP 15 . SING CD HD22 N N 15 . 31213 HYP 16 . SING CD HD23 N N 16 . 31213 HYP 17 . SING OD1 HD1 N N 17 . 31213 HYP 18 . SING OXT HXT N N 18 . 31213 HYP stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31213 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 31213 NH2 N SMILES ACDLabs 10.04 31213 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31213 NH2 [NH2] SMILES CACTVS 3.341 31213 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31213 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31213 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31213 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 31213 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 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 31213 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31213 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31213 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 N N 1 . 31213 NH2 2 . SING N HN2 N N 2 . 31213 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31213 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.26 mM Sigma-S-GVIIIA conotoxin, 90% H2O/10% D2O' _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 'Sigma-S-GVIIIA conotoxin' 'natural abundance' . . 1 $entity_1 . . 0.26 . . mM . . . . 31213 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 31213 _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' 0 . mM 31213 1 pH 4 . pH 31213 1 pressure 1 . atm 31213 1 temperature 298 . K 31213 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31213 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.15 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31213 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31213 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31213 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31213 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31213 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31213 _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' . . 31213 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31213 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 31213 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31213 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 31213 _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 'AVANCE NEO' . 900 . . . 31213 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 600 . . . 31213 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 31213 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31213 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31213 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31213 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31213 1 5 1D no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31213 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 31213 _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 DSS 'methyl protons' . . . . ppm 0.000 external direct 0.251449530 . . . . . 31213 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 31213 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 31213 _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-1H NOESY' . . . 31213 1 2 '2D 1H-1H TOCSY' . . . 31213 1 3 '2D 1H-1H COSY' . . . 31213 1 4 '2D 1H-13C HSQC' . . . 31213 1 5 1D . . . 31213 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 4.003 0.020 . 2 . . . . A 1 GLY HA2 . 31213 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.987 0.020 . 2 . . . . A 1 GLY HA3 . 31213 1 3 . 1 . 1 1 1 GLY CA C 13 43.643 0.400 . 1 . . . . A 1 GLY CA . 31213 1 4 . 1 . 1 2 2 CYS H H 1 8.827 0.020 . 1 . . . . A 2 CYS H . 31213 1 5 . 1 . 1 2 2 CYS HA H 1 5.758 0.020 . 1 . . . . A 2 CYS HA . 31213 1 6 . 1 . 1 2 2 CYS HB2 H 1 2.947 0.020 . 2 . . . . A 2 CYS HB2 . 31213 1 7 . 1 . 1 2 2 CYS HB3 H 1 2.987 0.020 . 2 . . . . A 2 CYS HB3 . 31213 1 8 . 1 . 1 2 2 CYS CA C 13 56.210 0.400 . 1 . . . . A 2 CYS CA . 31213 1 9 . 1 . 1 2 2 CYS CB C 13 42.515 0.400 . 1 . . . . A 2 CYS CB . 31213 1 10 . 1 . 1 3 3 THR H H 1 9.053 0.020 . 1 . . . . A 3 THR H . 31213 1 11 . 1 . 1 3 3 THR HA H 1 4.341 0.020 . 1 . . . . A 3 THR HA . 31213 1 12 . 1 . 1 3 3 THR HB H 1 4.302 0.020 . 1 . . . . A 3 THR HB . 31213 1 13 . 1 . 1 3 3 THR HG21 H 1 1.270 0.020 . 1 . . . . A 3 THR HG21 . 31213 1 14 . 1 . 1 3 3 THR HG22 H 1 1.270 0.020 . 1 . . . . A 3 THR HG22 . 31213 1 15 . 1 . 1 3 3 THR HG23 H 1 1.270 0.020 . 1 . . . . A 3 THR HG23 . 31213 1 16 . 1 . 1 3 3 THR CA C 13 62.263 0.400 . 1 . . . . A 3 THR CA . 31213 1 17 . 1 . 1 3 3 THR CB C 13 70.174 0.400 . 1 . . . . A 3 THR CB . 31213 1 18 . 1 . 1 3 3 THR CG2 C 13 21.857 0.400 . 1 . . . . A 3 THR CG2 . 31213 1 19 . 1 . 1 4 4 ARG H H 1 9.046 0.020 . 1 . . . . A 4 ARG H . 31213 1 20 . 1 . 1 4 4 ARG HA H 1 4.896 0.020 . 1 . . . . A 4 ARG HA . 31213 1 21 . 1 . 1 4 4 ARG HB2 H 1 1.814 0.020 . 2 . . . . A 4 ARG HB2 . 31213 1 22 . 1 . 1 4 4 ARG HB3 H 1 2.004 0.020 . 2 . . . . A 4 ARG HB3 . 31213 1 23 . 1 . 1 4 4 ARG HG2 H 1 1.664 0.020 . 2 . . . . A 4 ARG HG2 . 31213 1 24 . 1 . 1 4 4 ARG HG3 H 1 1.664 0.020 . 2 . . . . A 4 ARG HG3 . 31213 1 25 . 1 . 1 4 4 ARG HD2 H 1 3.229 0.020 . 2 . . . . A 4 ARG HD2 . 31213 1 26 . 1 . 1 4 4 ARG HD3 H 1 3.229 0.020 . 2 . . . . A 4 ARG HD3 . 31213 1 27 . 1 . 1 4 4 ARG HE H 1 7.216 0.020 . 1 . . . . A 4 ARG HE . 31213 1 28 . 1 . 1 4 4 ARG CA C 13 56.865 0.400 . 1 . . . . A 4 ARG CA . 31213 1 29 . 1 . 1 4 4 ARG CB C 13 30.375 0.400 . 1 . . . . A 4 ARG CB . 31213 1 30 . 1 . 1 4 4 ARG CG C 13 27.216 0.400 . 1 . . . . A 4 ARG CG . 31213 1 31 . 1 . 1 4 4 ARG CD C 13 43.629 0.400 . 1 . . . . A 4 ARG CD . 31213 1 32 . 1 . 1 5 5 THR H H 1 7.763 0.020 . 1 . . . . A 5 THR H . 31213 1 33 . 1 . 1 5 5 THR HA H 1 4.545 0.020 . 1 . . . . A 5 THR HA . 31213 1 34 . 1 . 1 5 5 THR HB H 1 4.668 0.020 . 1 . . . . A 5 THR HB . 31213 1 35 . 1 . 1 5 5 THR HG21 H 1 1.135 0.020 . 1 . . . . A 5 THR HG21 . 31213 1 36 . 1 . 1 5 5 THR HG22 H 1 1.135 0.020 . 1 . . . . A 5 THR HG22 . 31213 1 37 . 1 . 1 5 5 THR HG23 H 1 1.135 0.020 . 1 . . . . A 5 THR HG23 . 31213 1 38 . 1 . 1 5 5 THR CA C 13 60.668 0.400 . 1 . . . . A 5 THR CA . 31213 1 39 . 1 . 1 5 5 THR CB C 13 71.648 0.400 . 1 . . . . A 5 THR CB . 31213 1 40 . 1 . 1 6 6 CYS H H 1 7.744 0.020 . 1 . . . . A 6 CYS H . 31213 1 41 . 1 . 1 6 6 CYS HA H 1 5.050 0.020 . 1 . . . . A 6 CYS HA . 31213 1 42 . 1 . 1 6 6 CYS HB2 H 1 2.714 0.020 . 2 . . . . A 6 CYS HB2 . 31213 1 43 . 1 . 1 6 6 CYS HB3 H 1 2.517 0.020 . 2 . . . . A 6 CYS HB3 . 31213 1 44 . 1 . 1 6 6 CYS CB C 13 39.698 0.400 . 1 . . . . A 6 CYS CB . 31213 1 45 . 1 . 1 7 7 GLY H H 1 8.821 0.020 . 1 . . . . A 7 GLY H . 31213 1 46 . 1 . 1 7 7 GLY HA2 H 1 4.230 0.020 . 2 . . . . A 7 GLY HA2 . 31213 1 47 . 1 . 1 7 7 GLY HA3 H 1 4.196 0.020 . 2 . . . . A 7 GLY HA3 . 31213 1 48 . 1 . 1 7 7 GLY CA C 13 46.723 0.400 . 1 . . . . A 7 GLY CA . 31213 1 49 . 1 . 1 8 8 GLY H H 1 8.389 0.020 . 1 . . . . A 8 GLY H . 31213 1 50 . 1 . 1 8 8 GLY HA2 H 1 4.062 0.020 . 2 . . . . A 8 GLY HA2 . 31213 1 51 . 1 . 1 8 8 GLY HA3 H 1 4.425 0.020 . 2 . . . . A 8 GLY HA3 . 31213 1 52 . 1 . 1 8 8 GLY CA C 13 45.277 0.400 . 1 . . . . A 8 GLY CA . 31213 1 53 . 1 . 1 9 9 HYP CA C 13 63.781 0.400 . 1 . . . . A 9 HYP CA . 31213 1 54 . 1 . 1 9 9 HYP CB C 13 40.478 0.400 . 1 . . . . A 9 HYP CB . 31213 1 55 . 1 . 1 9 9 HYP CD C 13 57.565 0.400 . 1 . . . . A 9 HYP CD . 31213 1 56 . 1 . 1 9 9 HYP CG C 13 72.547 0.400 . 1 . . . . A 9 HYP CG . 31213 1 57 . 1 . 1 9 9 HYP HA H 1 4.496 0.020 . 1 . . . . A 9 HYP HA . 31213 1 58 . 1 . 1 9 9 HYP HB2 H 1 2.058 0.020 . 2 . . . . A 9 HYP HB2 . 31213 1 59 . 1 . 1 9 9 HYP HB3 H 1 2.422 0.020 . 2 . . . . A 9 HYP HB3 . 31213 1 60 . 1 . 1 9 9 HYP HD1 H 1 3.678 0.020 . 1 . . . . A 9 HYP HD1 . 31213 1 61 . 1 . 1 9 9 HYP HD22 H 1 3.891 0.020 . 2 . . . . A 9 HYP HD22 . 31213 1 62 . 1 . 1 9 9 HYP HD23 H 1 3.891 0.020 . 2 . . . . A 9 HYP HD23 . 31213 1 63 . 1 . 1 9 9 HYP HG H 1 4.631 0.020 . 1 . . . . A 9 HYP HG . 31213 1 64 . 1 . 1 10 10 LYS H H 1 8.768 0.020 . 1 . . . . A 10 LYS H . 31213 1 65 . 1 . 1 10 10 LYS HA H 1 4.424 0.020 . 1 . . . . A 10 LYS HA . 31213 1 66 . 1 . 1 10 10 LYS HB2 H 1 1.994 0.020 . 2 . . . . A 10 LYS HB2 . 31213 1 67 . 1 . 1 10 10 LYS HB3 H 1 1.994 0.020 . 2 . . . . A 10 LYS HB3 . 31213 1 68 . 1 . 1 10 10 LYS HG2 H 1 1.380 0.020 . 2 . . . . A 10 LYS HG2 . 31213 1 69 . 1 . 1 10 10 LYS HG3 H 1 1.288 0.020 . 2 . . . . A 10 LYS HG3 . 31213 1 70 . 1 . 1 10 10 LYS HD2 H 1 1.685 0.020 . 2 . . . . A 10 LYS HD2 . 31213 1 71 . 1 . 1 10 10 LYS HD3 H 1 1.646 0.020 . 2 . . . . A 10 LYS HD3 . 31213 1 72 . 1 . 1 10 10 LYS HE2 H 1 2.951 0.020 . 2 . . . . A 10 LYS HE2 . 31213 1 73 . 1 . 1 10 10 LYS HE3 H 1 2.951 0.020 . 2 . . . . A 10 LYS HE3 . 31213 1 74 . 1 . 1 10 10 LYS HZ1 H 1 7.543 0.020 . 1 . . . . A 10 LYS HZ1 . 31213 1 75 . 1 . 1 10 10 LYS HZ2 H 1 7.543 0.020 . 1 . . . . A 10 LYS HZ2 . 31213 1 76 . 1 . 1 10 10 LYS HZ3 H 1 7.543 0.020 . 1 . . . . A 10 LYS HZ3 . 31213 1 77 . 1 . 1 10 10 LYS CA C 13 55.334 0.400 . 1 . . . . A 10 LYS CA . 31213 1 78 . 1 . 1 10 10 LYS CB C 13 32.184 0.400 . 1 . . . . A 10 LYS CB . 31213 1 79 . 1 . 1 10 10 LYS CG C 13 25.668 0.400 . 1 . . . . A 10 LYS CG . 31213 1 80 . 1 . 1 11 11 CYS H H 1 7.824 0.020 . 1 . . . . A 11 CYS H . 31213 1 81 . 1 . 1 11 11 CYS HA H 1 3.929 0.020 . 1 . . . . A 11 CYS HA . 31213 1 82 . 1 . 1 11 11 CYS HB2 H 1 2.186 0.020 . 2 . . . . A 11 CYS HB2 . 31213 1 83 . 1 . 1 11 11 CYS HB3 H 1 3.128 0.020 . 2 . . . . A 11 CYS HB3 . 31213 1 84 . 1 . 1 11 11 CYS CA C 13 56.102 0.400 . 1 . . . . A 11 CYS CA . 31213 1 85 . 1 . 1 11 11 CYS CB C 13 35.825 0.400 . 1 . . . . A 11 CYS CB . 31213 1 86 . 1 . 1 12 12 THR H H 1 8.277 0.020 . 1 . . . . A 12 THR H . 31213 1 87 . 1 . 1 12 12 THR HA H 1 4.661 0.020 . 1 . . . . A 12 THR HA . 31213 1 88 . 1 . 1 12 12 THR HB H 1 4.289 0.020 . 1 . . . . A 12 THR HB . 31213 1 89 . 1 . 1 12 12 THR HG21 H 1 1.110 0.020 . 1 . . . . A 12 THR HG21 . 31213 1 90 . 1 . 1 12 12 THR HG22 H 1 1.110 0.020 . 1 . . . . A 12 THR HG22 . 31213 1 91 . 1 . 1 12 12 THR HG23 H 1 1.110 0.020 . 1 . . . . A 12 THR HG23 . 31213 1 92 . 1 . 1 12 12 THR CA C 13 59.959 0.400 . 1 . . . . A 12 THR CA . 31213 1 93 . 1 . 1 12 12 THR CB C 13 71.681 0.400 . 1 . . . . A 12 THR CB . 31213 1 94 . 1 . 1 13 13 GLY H H 1 8.163 0.020 . 1 . . . . A 13 GLY H . 31213 1 95 . 1 . 1 13 13 GLY HA2 H 1 3.769 0.020 . 2 . . . . A 13 GLY HA2 . 31213 1 96 . 1 . 1 13 13 GLY HA3 H 1 4.846 0.020 . 2 . . . . A 13 GLY HA3 . 31213 1 97 . 1 . 1 13 13 GLY CA C 13 45.077 0.400 . 1 . . . . A 13 GLY CA . 31213 1 98 . 1 . 1 14 14 THR H H 1 8.235 0.020 . 1 . . . . A 14 THR H . 31213 1 99 . 1 . 1 14 14 THR HA H 1 4.615 0.020 . 1 . . . . A 14 THR HA . 31213 1 100 . 1 . 1 14 14 THR HB H 1 4.081 0.020 . 1 . . . . A 14 THR HB . 31213 1 101 . 1 . 1 14 14 THR HG21 H 1 1.157 0.020 . 1 . . . . A 14 THR HG21 . 31213 1 102 . 1 . 1 14 14 THR HG22 H 1 1.157 0.020 . 1 . . . . A 14 THR HG22 . 31213 1 103 . 1 . 1 14 14 THR HG23 H 1 1.157 0.020 . 1 . . . . A 14 THR HG23 . 31213 1 104 . 1 . 1 14 14 THR CA C 13 60.702 0.400 . 1 . . . . A 14 THR CA . 31213 1 105 . 1 . 1 14 14 THR CB C 13 71.689 0.400 . 1 . . . . A 14 THR CB . 31213 1 106 . 1 . 1 14 14 THR CG2 C 13 21.779 0.400 . 1 . . . . A 14 THR CG2 . 31213 1 107 . 1 . 1 15 15 CYS H H 1 8.706 0.020 . 1 . . . . A 15 CYS H . 31213 1 108 . 1 . 1 15 15 CYS HA H 1 4.780 0.020 . 1 . . . . A 15 CYS HA . 31213 1 109 . 1 . 1 15 15 CYS HB2 H 1 3.223 0.020 . 2 . . . . A 15 CYS HB2 . 31213 1 110 . 1 . 1 15 15 CYS HB3 H 1 2.921 0.020 . 2 . . . . A 15 CYS HB3 . 31213 1 111 . 1 . 1 15 15 CYS CB C 13 48.233 0.400 . 1 . . . . A 15 CYS CB . 31213 1 112 . 1 . 1 16 16 THR H H 1 8.060 0.020 . 1 . . . . A 16 THR H . 31213 1 113 . 1 . 1 16 16 THR HA H 1 4.498 0.020 . 1 . . . . A 16 THR HA . 31213 1 114 . 1 . 1 16 16 THR HB H 1 4.117 0.020 . 1 . . . . A 16 THR HB . 31213 1 115 . 1 . 1 16 16 THR HG21 H 1 1.143 0.020 . 1 . . . . A 16 THR HG21 . 31213 1 116 . 1 . 1 16 16 THR HG22 H 1 1.143 0.020 . 1 . . . . A 16 THR HG22 . 31213 1 117 . 1 . 1 16 16 THR HG23 H 1 1.143 0.020 . 1 . . . . A 16 THR HG23 . 31213 1 118 . 1 . 1 16 16 THR CA C 13 60.572 0.400 . 1 . . . . A 16 THR CA . 31213 1 119 . 1 . 1 16 16 THR CB C 13 71.710 0.400 . 1 . . . . A 16 THR CB . 31213 1 120 . 1 . 1 16 16 THR CG2 C 13 22.541 0.400 . 1 . . . . A 16 THR CG2 . 31213 1 121 . 1 . 1 17 17 CYS H H 1 8.267 0.020 . 1 . . . . A 17 CYS H . 31213 1 122 . 1 . 1 17 17 CYS HA H 1 5.559 0.020 . 1 . . . . A 17 CYS HA . 31213 1 123 . 1 . 1 17 17 CYS HB2 H 1 3.092 0.020 . 2 . . . . A 17 CYS HB2 . 31213 1 124 . 1 . 1 17 17 CYS HB3 H 1 3.092 0.020 . 2 . . . . A 17 CYS HB3 . 31213 1 125 . 1 . 1 17 17 CYS CA C 13 55.866 0.400 . 1 . . . . A 17 CYS CA . 31213 1 126 . 1 . 1 17 17 CYS CB C 13 48.293 0.400 . 1 . . . . A 17 CYS CB . 31213 1 127 . 1 . 1 18 18 THR H H 1 8.508 0.020 . 1 . . . . A 18 THR H . 31213 1 128 . 1 . 1 18 18 THR HA H 1 4.091 0.020 . 1 . . . . A 18 THR HA . 31213 1 129 . 1 . 1 18 18 THR HB H 1 4.206 0.020 . 1 . . . . A 18 THR HB . 31213 1 130 . 1 . 1 18 18 THR HG21 H 1 1.319 0.020 . 1 . . . . A 18 THR HG21 . 31213 1 131 . 1 . 1 18 18 THR HG22 H 1 1.319 0.020 . 1 . . . . A 18 THR HG22 . 31213 1 132 . 1 . 1 18 18 THR HG23 H 1 1.319 0.020 . 1 . . . . A 18 THR HG23 . 31213 1 133 . 1 . 1 18 18 THR CA C 13 63.913 0.400 . 1 . . . . A 18 THR CA . 31213 1 134 . 1 . 1 18 18 THR CB C 13 69.438 0.400 . 1 . . . . A 18 THR CB . 31213 1 135 . 1 . 1 18 18 THR CG2 C 13 22.562 0.400 . 1 . . . . A 18 THR CG2 . 31213 1 136 . 1 . 1 19 19 ASN H H 1 8.868 0.020 . 1 . . . . A 19 ASN H . 31213 1 137 . 1 . 1 19 19 ASN HA H 1 4.575 0.020 . 1 . . . . A 19 ASN HA . 31213 1 138 . 1 . 1 19 19 ASN HB2 H 1 2.921 0.020 . 2 . . . . A 19 ASN HB2 . 31213 1 139 . 1 . 1 19 19 ASN HB3 H 1 2.907 0.020 . 2 . . . . A 19 ASN HB3 . 31213 1 140 . 1 . 1 19 19 ASN HD21 H 1 7.660 0.020 . 2 . . . . A 19 ASN HD21 . 31213 1 141 . 1 . 1 19 19 ASN HD22 H 1 6.861 0.020 . 2 . . . . A 19 ASN HD22 . 31213 1 142 . 1 . 1 19 19 ASN CA C 13 54.522 0.400 . 1 . . . . A 19 ASN CA . 31213 1 143 . 1 . 1 19 19 ASN CB C 13 38.165 0.400 . 1 . . . . A 19 ASN CB . 31213 1 144 . 1 . 1 20 20 SER H H 1 7.444 0.020 . 1 . . . . A 20 SER H . 31213 1 145 . 1 . 1 20 20 SER HA H 1 4.771 0.020 . 1 . . . . A 20 SER HA . 31213 1 146 . 1 . 1 20 20 SER HB2 H 1 3.649 0.020 . 2 . . . . A 20 SER HB2 . 31213 1 147 . 1 . 1 20 20 SER HB3 H 1 3.620 0.020 . 2 . . . . A 20 SER HB3 . 31213 1 148 . 1 . 1 20 20 SER CA C 13 58.406 0.400 . 1 . . . . A 20 SER CA . 31213 1 149 . 1 . 1 20 20 SER CB C 13 65.474 0.400 . 1 . . . . A 20 SER CB . 31213 1 150 . 1 . 1 21 21 SER H H 1 8.592 0.020 . 1 . . . . A 21 SER H . 31213 1 151 . 1 . 1 21 21 SER HA H 1 4.678 0.020 . 1 . . . . A 21 SER HA . 31213 1 152 . 1 . 1 21 21 SER HB2 H 1 3.885 0.020 . 2 . . . . A 21 SER HB2 . 31213 1 153 . 1 . 1 21 21 SER HB3 H 1 3.885 0.020 . 2 . . . . A 21 SER HB3 . 31213 1 154 . 1 . 1 21 21 SER CA C 13 58.412 0.400 . 1 . . . . A 21 SER CA . 31213 1 155 . 1 . 1 21 21 SER CB C 13 65.374 0.400 . 1 . . . . A 21 SER CB . 31213 1 156 . 1 . 1 22 22 LYS H H 1 8.594 0.020 . 1 . . . . A 22 LYS H . 31213 1 157 . 1 . 1 22 22 LYS HA H 1 4.327 0.020 . 1 . . . . A 22 LYS HA . 31213 1 158 . 1 . 1 22 22 LYS HB2 H 1 1.861 0.020 . 2 . . . . A 22 LYS HB2 . 31213 1 159 . 1 . 1 22 22 LYS HB3 H 1 1.886 0.020 . 2 . . . . A 22 LYS HB3 . 31213 1 160 . 1 . 1 22 22 LYS HG2 H 1 1.406 0.020 . 2 . . . . A 22 LYS HG2 . 31213 1 161 . 1 . 1 22 22 LYS HG3 H 1 1.406 0.020 . 2 . . . . A 22 LYS HG3 . 31213 1 162 . 1 . 1 22 22 LYS HD2 H 1 1.682 0.020 . 2 . . . . A 22 LYS HD2 . 31213 1 163 . 1 . 1 22 22 LYS HD3 H 1 1.682 0.020 . 2 . . . . A 22 LYS HD3 . 31213 1 164 . 1 . 1 22 22 LYS HE2 H 1 2.974 0.020 . 2 . . . . A 22 LYS HE2 . 31213 1 165 . 1 . 1 22 22 LYS HE3 H 1 2.974 0.020 . 2 . . . . A 22 LYS HE3 . 31213 1 166 . 1 . 1 22 22 LYS HZ1 H 1 7.513 0.020 . 1 . . . . A 22 LYS HZ1 . 31213 1 167 . 1 . 1 22 22 LYS HZ2 H 1 7.513 0.020 . 1 . . . . A 22 LYS HZ2 . 31213 1 168 . 1 . 1 22 22 LYS HZ3 H 1 7.513 0.020 . 1 . . . . A 22 LYS HZ3 . 31213 1 169 . 1 . 1 22 22 LYS CA C 13 56.866 0.400 . 1 . . . . A 22 LYS CA . 31213 1 170 . 1 . 1 22 22 LYS CB C 13 31.902 0.400 . 1 . . . . A 22 LYS CB . 31213 1 171 . 1 . 1 22 22 LYS CG C 13 24.890 0.400 . 1 . . . . A 22 LYS CG . 31213 1 172 . 1 . 1 22 22 LYS CD C 13 29.582 0.400 . 1 . . . . A 22 LYS CD . 31213 1 173 . 1 . 1 23 23 CYS H H 1 8.532 0.020 . 1 . . . . A 23 CYS H . 31213 1 174 . 1 . 1 23 23 CYS HA H 1 5.453 0.020 . 1 . . . . A 23 CYS HA . 31213 1 175 . 1 . 1 23 23 CYS HB2 H 1 3.084 0.020 . 2 . . . . A 23 CYS HB2 . 31213 1 176 . 1 . 1 23 23 CYS HB3 H 1 2.904 0.020 . 2 . . . . A 23 CYS HB3 . 31213 1 177 . 1 . 1 23 23 CYS CA C 13 56.091 0.400 . 1 . . . . A 23 CYS CA . 31213 1 178 . 1 . 1 23 23 CYS CB C 13 47.569 0.400 . 1 . . . . A 23 CYS CB . 31213 1 179 . 1 . 1 24 24 GLY H H 1 8.826 0.020 . 1 . . . . A 24 GLY H . 31213 1 180 . 1 . 1 24 24 GLY HA2 H 1 3.976 0.020 . 2 . . . . A 24 GLY HA2 . 31213 1 181 . 1 . 1 24 24 GLY HA3 H 1 4.440 0.020 . 2 . . . . A 24 GLY HA3 . 31213 1 182 . 1 . 1 24 24 GLY CA C 13 44.936 0.400 . 1 . . . . A 24 GLY CA . 31213 1 183 . 1 . 1 25 25 CYS H H 1 8.698 0.020 . 1 . . . . A 25 CYS H . 31213 1 184 . 1 . 1 25 25 CYS HA H 1 4.977 0.020 . 1 . . . . A 25 CYS HA . 31213 1 185 . 1 . 1 25 25 CYS HB2 H 1 2.508 0.020 . 2 . . . . A 25 CYS HB2 . 31213 1 186 . 1 . 1 25 25 CYS HB3 H 1 2.832 0.020 . 2 . . . . A 25 CYS HB3 . 31213 1 187 . 1 . 1 25 25 CYS CB C 13 39.310 0.400 . 1 . . . . A 25 CYS CB . 31213 1 188 . 1 . 1 26 26 ARG H H 1 9.093 0.020 . 1 . . . . A 26 ARG H . 31213 1 189 . 1 . 1 26 26 ARG HA H 1 4.669 0.020 . 1 . . . . A 26 ARG HA . 31213 1 190 . 1 . 1 26 26 ARG HB2 H 1 1.730 0.020 . 2 . . . . A 26 ARG HB2 . 31213 1 191 . 1 . 1 26 26 ARG HB3 H 1 1.985 0.020 . 2 . . . . A 26 ARG HB3 . 31213 1 192 . 1 . 1 26 26 ARG HG2 H 1 1.459 0.020 . 2 . . . . A 26 ARG HG2 . 31213 1 193 . 1 . 1 26 26 ARG HG3 H 1 1.576 0.020 . 2 . . . . A 26 ARG HG3 . 31213 1 194 . 1 . 1 26 26 ARG HD2 H 1 3.137 0.020 . 2 . . . . A 26 ARG HD2 . 31213 1 195 . 1 . 1 26 26 ARG HD3 H 1 3.182 0.020 . 2 . . . . A 26 ARG HD3 . 31213 1 196 . 1 . 1 26 26 ARG HE H 1 7.058 0.020 . 1 . . . . A 26 ARG HE . 31213 1 197 . 1 . 1 26 26 ARG CB C 13 33.515 0.400 . 1 . . . . A 26 ARG CB . 31213 1 198 . 1 . 1 26 26 ARG CG C 13 26.413 0.400 . 1 . . . . A 26 ARG CG . 31213 1 199 . 1 . 1 26 26 ARG CD C 13 43.637 0.400 . 1 . . . . A 26 ARG CD . 31213 1 200 . 1 . 1 27 27 TYR H H 1 8.687 0.020 . 1 . . . . A 27 TYR H . 31213 1 201 . 1 . 1 27 27 TYR HA H 1 4.884 0.020 . 1 . . . . A 27 TYR HA . 31213 1 202 . 1 . 1 27 27 TYR HB2 H 1 2.735 0.020 . 2 . . . . A 27 TYR HB2 . 31213 1 203 . 1 . 1 27 27 TYR HB3 H 1 2.688 0.020 . 2 . . . . A 27 TYR HB3 . 31213 1 204 . 1 . 1 27 27 TYR HD1 H 1 6.813 0.020 . 1 . . . . A 27 TYR HD1 . 31213 1 205 . 1 . 1 27 27 TYR HD2 H 1 6.813 0.020 . 1 . . . . A 27 TYR HD2 . 31213 1 206 . 1 . 1 27 27 TYR HE1 H 1 6.644 0.020 . 1 . . . . A 27 TYR HE1 . 31213 1 207 . 1 . 1 27 27 TYR HE2 H 1 6.644 0.020 . 1 . . . . A 27 TYR HE2 . 31213 1 208 . 1 . 1 27 27 TYR CB C 13 39.349 0.400 . 1 . . . . A 27 TYR CB . 31213 1 209 . 1 . 1 27 27 TYR CD1 C 13 133.258 0.400 . 3 . . . . A 27 TYR CD1 . 31213 1 210 . 1 . 1 27 27 TYR CE1 C 13 118.467 0.400 . 3 . . . . A 27 TYR CE1 . 31213 1 211 . 1 . 1 28 28 ASN H H 1 8.516 0.020 . 1 . . . . A 28 ASN H . 31213 1 212 . 1 . 1 28 28 ASN HA H 1 4.759 0.020 . 1 . . . . A 28 ASN HA . 31213 1 213 . 1 . 1 28 28 ASN HB2 H 1 2.519 0.020 . 2 . . . . A 28 ASN HB2 . 31213 1 214 . 1 . 1 28 28 ASN HB3 H 1 2.493 0.020 . 2 . . . . A 28 ASN HB3 . 31213 1 215 . 1 . 1 28 28 ASN HD21 H 1 6.655 0.020 . 2 . . . . A 28 ASN HD21 . 31213 1 216 . 1 . 1 28 28 ASN HD22 H 1 7.342 0.020 . 2 . . . . A 28 ASN HD22 . 31213 1 217 . 1 . 1 28 28 ASN CA C 13 52.074 0.400 . 1 . . . . A 28 ASN CA . 31213 1 218 . 1 . 1 28 28 ASN CB C 13 41.317 0.400 . 1 . . . . A 28 ASN CB . 31213 1 219 . 1 . 1 29 29 VAL H H 1 8.270 0.020 . 1 . . . . A 29 VAL H . 31213 1 220 . 1 . 1 29 29 VAL HA H 1 3.774 0.020 . 1 . . . . A 29 VAL HA . 31213 1 221 . 1 . 1 29 29 VAL HB H 1 1.721 0.020 . 1 . . . . A 29 VAL HB . 31213 1 222 . 1 . 1 29 29 VAL HG11 H 1 0.732 0.020 . 2 . . . . A 29 VAL HG11 . 31213 1 223 . 1 . 1 29 29 VAL HG12 H 1 0.732 0.020 . 2 . . . . A 29 VAL HG12 . 31213 1 224 . 1 . 1 29 29 VAL HG13 H 1 0.732 0.020 . 2 . . . . A 29 VAL HG13 . 31213 1 225 . 1 . 1 29 29 VAL HG21 H 1 0.753 0.020 . 2 . . . . A 29 VAL HG21 . 31213 1 226 . 1 . 1 29 29 VAL HG22 H 1 0.753 0.020 . 2 . . . . A 29 VAL HG22 . 31213 1 227 . 1 . 1 29 29 VAL HG23 H 1 0.753 0.020 . 2 . . . . A 29 VAL HG23 . 31213 1 228 . 1 . 1 29 29 VAL CA C 13 63.310 0.400 . 1 . . . . A 29 VAL CA . 31213 1 229 . 1 . 1 29 29 VAL CB C 13 32.637 0.400 . 1 . . . . A 29 VAL CB . 31213 1 230 . 1 . 1 29 29 VAL CG1 C 13 21.387 0.400 . 2 . . . . A 29 VAL CG1 . 31213 1 231 . 1 . 1 29 29 VAL CG2 C 13 21.025 0.400 . 2 . . . . A 29 VAL CG2 . 31213 1 232 . 1 . 1 30 30 HIS H H 1 7.833 0.020 . 1 . . . . A 30 HIS H . 31213 1 233 . 1 . 1 30 30 HIS HA H 1 4.993 0.020 . 1 . . . . A 30 HIS HA . 31213 1 234 . 1 . 1 30 30 HIS HB2 H 1 3.249 0.020 . 2 . . . . A 30 HIS HB2 . 31213 1 235 . 1 . 1 30 30 HIS HB3 H 1 3.075 0.020 . 2 . . . . A 30 HIS HB3 . 31213 1 236 . 1 . 1 30 30 HIS HD2 H 1 7.078 0.020 . 1 . . . . A 30 HIS HD2 . 31213 1 237 . 1 . 1 30 30 HIS HE1 H 1 8.068 0.020 . 1 . . . . A 30 HIS HE1 . 31213 1 238 . 1 . 1 30 30 HIS CA C 13 54.462 0.400 . 1 . . . . A 30 HIS CA . 31213 1 239 . 1 . 1 30 30 HIS CB C 13 30.910 0.400 . 1 . . . . A 30 HIS CB . 31213 1 240 . 1 . 1 31 31 PRO HA H 1 4.311 0.020 . 1 . . . . A 31 PRO HA . 31213 1 241 . 1 . 1 31 31 PRO HB2 H 1 2.378 0.020 . 2 . . . . A 31 PRO HB2 . 31213 1 242 . 1 . 1 31 31 PRO HB3 H 1 1.958 0.020 . 2 . . . . A 31 PRO HB3 . 31213 1 243 . 1 . 1 31 31 PRO HG2 H 1 1.993 0.020 . 2 . . . . A 31 PRO HG2 . 31213 1 244 . 1 . 1 31 31 PRO HG3 H 1 2.129 0.020 . 2 . . . . A 31 PRO HG3 . 31213 1 245 . 1 . 1 31 31 PRO HD2 H 1 3.872 0.020 . 2 . . . . A 31 PRO HD2 . 31213 1 246 . 1 . 1 31 31 PRO HD3 H 1 3.607 0.020 . 2 . . . . A 31 PRO HD3 . 31213 1 247 . 1 . 1 31 31 PRO CA C 13 66.177 0.400 . 1 . . . . A 31 PRO CA . 31213 1 248 . 1 . 1 31 31 PRO CB C 13 31.927 0.400 . 1 . . . . A 31 PRO CB . 31213 1 249 . 1 . 1 31 31 PRO CG C 13 28.065 0.400 . 1 . . . . A 31 PRO CG . 31213 1 250 . 1 . 1 32 32 SER H H 1 8.089 0.020 . 1 . . . . A 32 SER H . 31213 1 251 . 1 . 1 32 32 SER HA H 1 4.497 0.020 . 1 . . . . A 32 SER HA . 31213 1 252 . 1 . 1 32 32 SER HB2 H 1 4.045 0.020 . 2 . . . . A 32 SER HB2 . 31213 1 253 . 1 . 1 32 32 SER HB3 H 1 3.922 0.020 . 2 . . . . A 32 SER HB3 . 31213 1 254 . 1 . 1 32 32 SER CA C 13 58.429 0.400 . 1 . . . . A 32 SER CA . 31213 1 255 . 1 . 1 32 32 SER CB C 13 63.886 0.400 . 1 . . . . A 32 SER CB . 31213 1 256 . 1 . 1 33 33 GLY H H 1 7.977 0.020 . 1 . . . . A 33 GLY H . 31213 1 257 . 1 . 1 33 33 GLY HA2 H 1 4.405 0.020 . 2 . . . . A 33 GLY HA2 . 31213 1 258 . 1 . 1 33 33 GLY HA3 H 1 3.827 0.020 . 2 . . . . A 33 GLY HA3 . 31213 1 259 . 1 . 1 33 33 GLY CA C 13 45.182 0.400 . 1 . . . . A 33 GLY CA . 31213 1 260 . 1 . 1 34 34 BTR H H 1 8.436 0.020 . 1 . . . . A 34 BTR H . 31213 1 261 . 1 . 1 34 34 BTR CB C 13 30.343 0.400 . 1 . . . . A 34 BTR CB . 31213 1 262 . 1 . 1 34 34 BTR CD1 C 13 127.937 0.400 . 1 . . . . A 34 BTR CD1 . 31213 1 263 . 1 . 1 34 34 BTR CE3 C 13 122.355 0.400 . 1 . . . . A 34 BTR CE3 . 31213 1 264 . 1 . 1 34 34 BTR CZ2 C 13 117.600 0.400 . 1 . . . . A 34 BTR CZ2 . 31213 1 265 . 1 . 1 34 34 BTR CZ3 C 13 124.711 0.400 . 1 . . . . A 34 BTR CZ3 . 31213 1 266 . 1 . 1 34 34 BTR HA H 1 4.899 0.020 . 1 . . . . A 34 BTR HA . 31213 1 267 . 1 . 1 34 34 BTR HB2 H 1 3.113 0.020 . 2 . . . . A 34 BTR HB2 . 31213 1 268 . 1 . 1 34 34 BTR HB3 H 1 3.113 0.020 . 2 . . . . A 34 BTR HB3 . 31213 1 269 . 1 . 1 34 34 BTR HD1 H 1 7.152 0.020 . 1 . . . . A 34 BTR HD1 . 31213 1 270 . 1 . 1 34 34 BTR HE1 H 1 10.180 0.020 . 1 . . . . A 34 BTR HE1 . 31213 1 271 . 1 . 1 34 34 BTR HE3 H 1 7.092 0.020 . 1 . . . . A 34 BTR HE3 . 31213 1 272 . 1 . 1 34 34 BTR HZ2 H 1 7.506 0.020 . 1 . . . . A 34 BTR HZ2 . 31213 1 273 . 1 . 1 35 35 GLY H H 1 8.424 0.020 . 1 . . . . A 35 GLY H . 31213 1 274 . 1 . 1 35 35 GLY HA2 H 1 4.074 0.020 . 2 . . . . A 35 GLY HA2 . 31213 1 275 . 1 . 1 35 35 GLY HA3 H 1 3.935 0.020 . 2 . . . . A 35 GLY HA3 . 31213 1 276 . 1 . 1 35 35 GLY CA C 13 45.179 0.400 . 1 . . . . A 35 GLY CA . 31213 1 277 . 1 . 1 36 36 CYS H H 1 8.705 0.020 . 1 . . . . A 36 CYS H . 31213 1 278 . 1 . 1 36 36 CYS HA H 1 4.827 0.020 . 1 . . . . A 36 CYS HA . 31213 1 279 . 1 . 1 36 36 CYS HB2 H 1 2.617 0.020 . 2 . . . . A 36 CYS HB2 . 31213 1 280 . 1 . 1 36 36 CYS HB3 H 1 2.758 0.020 . 2 . . . . A 36 CYS HB3 . 31213 1 281 . 1 . 1 36 36 CYS CB C 13 37.384 0.400 . 1 . . . . A 36 CYS CB . 31213 1 282 . 1 . 1 37 37 GLY H H 1 8.359 0.020 . 1 . . . . A 37 GLY H . 31213 1 283 . 1 . 1 37 37 GLY HA2 H 1 3.830 0.020 . 2 . . . . A 37 GLY HA2 . 31213 1 284 . 1 . 1 37 37 GLY HA3 H 1 4.083 0.020 . 2 . . . . A 37 GLY HA3 . 31213 1 285 . 1 . 1 37 37 GLY CA C 13 45.089 0.400 . 1 . . . . A 37 GLY CA . 31213 1 286 . 1 . 1 38 38 CYS H H 1 8.474 0.020 . 1 . . . . A 38 CYS H . 31213 1 287 . 1 . 1 38 38 CYS HA H 1 4.922 0.020 . 1 . . . . A 38 CYS HA . 31213 1 288 . 1 . 1 38 38 CYS HB2 H 1 2.999 0.020 . 2 . . . . A 38 CYS HB2 . 31213 1 289 . 1 . 1 38 38 CYS HB3 H 1 2.829 0.020 . 2 . . . . A 38 CYS HB3 . 31213 1 290 . 1 . 1 38 38 CYS CB C 13 42.827 0.400 . 1 . . . . A 38 CYS CB . 31213 1 291 . 1 . 1 39 39 ALA H H 1 9.197 0.020 . 1 . . . . A 39 ALA H . 31213 1 292 . 1 . 1 39 39 ALA HA H 1 4.715 0.020 . 1 . . . . A 39 ALA HA . 31213 1 293 . 1 . 1 39 39 ALA HB1 H 1 1.362 0.020 . 1 . . . . A 39 ALA HB1 . 31213 1 294 . 1 . 1 39 39 ALA HB2 H 1 1.362 0.020 . 1 . . . . A 39 ALA HB2 . 31213 1 295 . 1 . 1 39 39 ALA HB3 H 1 1.362 0.020 . 1 . . . . A 39 ALA HB3 . 31213 1 296 . 1 . 1 39 39 ALA CA C 13 51.423 0.400 . 1 . . . . A 39 ALA CA . 31213 1 297 . 1 . 1 39 39 ALA CB C 13 21.810 0.400 . 1 . . . . A 39 ALA CB . 31213 1 298 . 1 . 1 40 40 CYS H H 1 8.847 0.020 . 1 . . . . A 40 CYS H . 31213 1 299 . 1 . 1 40 40 CYS HA H 1 5.388 0.020 . 1 . . . . A 40 CYS HA . 31213 1 300 . 1 . 1 40 40 CYS HB2 H 1 3.289 0.020 . 2 . . . . A 40 CYS HB2 . 31213 1 301 . 1 . 1 40 40 CYS HB3 H 1 2.982 0.020 . 2 . . . . A 40 CYS HB3 . 31213 1 302 . 1 . 1 40 40 CYS CA C 13 56.066 0.400 . 1 . . . . A 40 CYS CA . 31213 1 303 . 1 . 1 40 40 CYS CB C 13 46.742 0.400 . 1 . . . . A 40 CYS CB . 31213 1 304 . 1 . 1 41 41 SER H H 1 8.347 0.020 . 1 . . . . A 41 SER H . 31213 1 305 . 1 . 1 41 41 SER HA H 1 4.532 0.020 . 1 . . . . A 41 SER HA . 31213 1 306 . 1 . 1 41 41 SER HB2 H 1 3.912 0.020 . 2 . . . . A 41 SER HB2 . 31213 1 307 . 1 . 1 41 41 SER HB3 H 1 3.912 0.020 . 2 . . . . A 41 SER HB3 . 31213 1 308 . 1 . 1 41 41 SER CA C 13 58.444 0.400 . 1 . . . . A 41 SER CA . 31213 1 309 . 1 . 1 41 41 SER CB C 13 64.650 0.400 . 1 . . . . A 41 SER CB . 31213 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 31213 _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _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 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _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 1 4.302 9.053 1 T 1.018e+05 0.00e+00 a 0 23 19 0 #2 4.341 9.053 1 T 1.818e+05 0.00e+00 a 0 21 19 0 3 1.269 9.053 1 T 1.197e+05 0.00e+00 a 0 24 19 0 4 4.896 9.046 1 T 3.496e+04 0.00e+00 a 0 35 33 0 6 2.004 9.047 1 T 2.382e+04 0.00e+00 a 0 38 33 0 7 1.816 9.046 1 T 3.394e+04 0.00e+00 a 0 37 33 0 8 1.666 9.046 1 T 3.428e+04 0.00e+00 a 0 43 33 0 13 4.544 7.763 1 T 2.751e+04 0.00e+00 a 0 62 60 0 14 1.135 7.763 1 T 3.201e+04 0.00e+00 a 0 65 60 0 17 1.664 3.230 1 T 3.921e+04 0.00e+00 a 0 0 0 0 18 2.004 1.812 1 T 3.439e+05 0.00e+00 a 0 0 0 0 19 2.004 1.664 1 T 1.790e+05 0.00e+00 a 0 0 0 0 21 1.664 1.812 1 T 2.431e+05 0.00e+00 a 0 0 0 0 22 1.664 2.004 1 T 1.935e+05 0.00e+00 a 0 0 0 0 23 1.813 2.004 1 T 2.589e+05 0.00e+00 a 0 0 0 0 30 5.049 7.744 1 T 3.697e+04 0.00e+00 a 0 76 74 0 31 2.715 7.744 1 T 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5.049 8.821 1 T 1.778e+05 0.00e+00 a 0 76 85 0 488 2.517 8.821 1 T 2.059e+04 0.00e+00 a 0 79 85 0 489 2.715 8.821 1 T 3.080e+04 0.00e+00 a 0 78 85 0 490 4.716 8.847 1 T 7.896e+04 0.00e+00 a 0 526 534 0 503 2.507 9.092 1 T 4.583e+03 0.00e+00 a 0 322 329 0 506 8.826 9.197 1 T 4.463e+04 0.00e+00 a 0 311 524 0 508 8.359 9.092 1 T 2.991e+04 0.00e+00 a 0 506 329 0 510 5.560 8.508 1 T 1.647e+05 0.00e+00 a 0 214 223 0 511 5.757 8.508 1 T 5.146e+04 0.00e+00 a 0 10 223 0 512 4.846 8.235 1 T 8.910e+04 0.00e+00 a 0 169 173 0 513 3.769 8.235 1 T 7.971e+04 0.00e+00 a 0 168 173 0 #514 4.196 8.389 1 T 1.339e+05 0.00e+00 a 0 88 92 0 #515 4.230 8.389 1 T 1.075e+05 0.00e+00 a 0 87 92 0 516 4.896 7.762 1 T 6.605e+04 0.00e+00 a 0 35 60 0 521 4.615 8.706 1 T 2.358e+05 0.00e+00 a 0 175 187 0 522 4.885 8.688 1 T 3.130e+04 0.00e+00 a 0 358 356 0 524 3.620 8.591 1 T 3.333e+04 0.00e+00 a 0 257 263 0 525 4.327 8.532 1 T 1.194e+05 0.00e+00 a 0 276 300 0 #526 1.861 8.532 1 T 1.585e+04 0.00e+00 a 0 278 300 0 532 7.822 8.768 1 T 3.853e+04 0.00e+00 a 0 141 115 0 533 8.060 9.053 1 T 3.221e+04 0.00e+00 a 0 198 19 0 536 8.277 8.821 1 T 4.504e+04 0.00e+00 a 0 152 85 0 540 7.152 10.179 1 T 1.835e+05 0.00e+00 a 0 0 0 0 541 7.510 10.181 1 T 6.205e+04 0.00e+00 a 0 484 481 0 553 3.113 7.151 1 T 1.475e+05 0.00e+00 a 0 470 477 0 554 0.732 7.092 1 T 4.377e+04 0.00e+00 a 0 400 478 0 562 4.081 8.706 1 T 1.432e+05 0.00e+00 a 0 177 187 0 567 4.661 4.291 1 T 4.539e+04 0.00e+00 a 0 154 156 0 568 1.270 4.302 1 T 5.876e+04 0.00e+00 a 0 24 23 0 569 1.269 4.341 1 T 5.215e+04 0.00e+00 a 0 24 21 0 570 1.135 7.744 1 T 2.429e+04 0.00e+00 a 0 65 74 0 571 4.544 7.744 1 T 5.493e+04 0.00e+00 a 0 62 74 0 574 4.196 4.232 1 T 5.630e+05 0.00e+00 a 0 0 0 0 575 4.231 4.195 1 T 1.084e+06 0.00e+00 a 0 0 0 0 576 1.157 8.706 1 T 4.986e+04 0.00e+00 a 0 178 187 0 583 4.497 4.117 1 T 7.964e+04 0.00e+00 a 0 200 202 0 584 3.092 8.508 1 T 1.170e+05 0.00e+00 a 0 218 223 0 591 1.377 1.644 1 T 1.366e+05 0.00e+00 a 0 0 0 0 592 1.380 1.687 1 T 3.584e+04 0.00e+00 a 0 0 0 0 593 1.380 1.994 1 T 5.646e+04 0.00e+00 a 0 0 0 0 595 1.646 1.994 1 T 1.461e+05 0.00e+00 a 0 0 0 0 596 1.682 1.994 1 T 2.965e+05 0.00e+00 a 0 127 119 0 601 1.686 1.381 1 T 5.001e+04 0.00e+00 a 0 0 0 0 602 1.645 1.381 1 T 1.677e+05 0.00e+00 a 0 0 0 0 612 1.110 8.163 1 T 3.729e+04 0.00e+00 a 0 157 166 0 613 4.846 3.770 1 T 1.238e+05 0.00e+00 a 0 169 168 0 614 1.157 4.080 1 T 1.715e+05 0.00e+00 a 0 178 177 0 615 1.110 4.288 1 T 8.653e+04 0.00e+00 a 0 157 156 0 616 1.142 4.116 1 T 8.837e+04 0.00e+00 a 0 203 202 0 #617 1.319 4.091 1 T 1.869e+05 0.00e+00 a 0 228 225 0 623 1.319 4.207 1 T 7.920e+04 0.00e+00 a 0 228 227 0 627 3.092 7.444 1 T 2.199e+04 0.00e+00 a 0 218 252 0 633 4.497 3.084 1 T 5.224e+04 0.00e+00 a 0 200 304 0 641 1.682 2.973 1 T 7.570e+04 0.00e+00 a 0 0 0 0 649 4.062 3.679 1 T 7.425e+04 0.00e+00 a 0 94 111 0 650 4.062 3.890 1 T 4.369e+05 0.00e+00 a 0 94 110 0 653 2.981 3.289 1 T 9.076e+04 0.00e+00 a 0 539 538 0 654 3.289 2.981 1 T 4.346e+05 0.00e+00 a 0 538 539 0 655 4.992 3.607 1 T 1.374e+04 0.00e+00 a 0 415 442 0 658 1.990 3.872 1 T 4.339e+04 0.00e+00 a 0 0 0 0 659 2.129 3.872 1 T 3.802e+04 0.00e+00 a 0 0 0 0 662 1.959 2.377 1 T 1.215e+05 0.00e+00 a 0 0 0 0 663 2.128 2.379 1 T 4.811e+04 0.00e+00 a 0 0 0 0 664 1.993 2.127 1 T 4.248e+05 0.00e+00 a 0 0 0 0 665 2.128 1.991 1 T 2.887e+05 0.00e+00 a 0 0 0 0 666 2.377 1.990 1 T 1.136e+05 0.00e+00 a 0 0 0 0 667 2.380 2.129 1 T 9.749e+04 0.00e+00 a 0 0 0 0 669 3.607 3.872 1 T 1.385e+05 0.00e+00 a 0 0 0 0 670 3.868 3.602 1 T 1.021e+05 0.00e+00 a 0 441 442 0 671 4.311 3.872 1 T 2.194e+04 0.00e+00 a 0 0 0 0 674 3.871 2.129 1 T 5.031e+04 0.00e+00 a 0 441 439 0 675 3.872 1.990 1 T 2.698e+04 0.00e+00 a 0 441 438 0 680 3.249 3.873 1 T 2.777e+04 0.00e+00 a 0 417 441 0 682 3.290 3.620 1 T 5.421e+04 0.00e+00 a 0 538 257 0 683 3.092 3.620 1 T 4.758e+04 0.00e+00 a 0 218 257 0 684 3.290 3.649 1 T 3.181e+04 0.00e+00 a 0 538 256 0 685 3.620 3.290 1 T 1.547e+04 0.00e+00 a 0 257 538 0 686 3.649 3.290 1 T 1.450e+04 0.00e+00 a 0 256 538 0 687 3.620 3.091 1 T 4.785e+04 0.00e+00 a 0 257 218 0 688 3.648 3.090 1 T 5.813e+04 0.00e+00 a 0 256 218 0 689 3.092 3.649 1 T 3.414e+04 0.00e+00 a 0 218 256 0 690 3.620 2.982 1 T 4.946e+04 0.00e+00 a 0 257 539 0 691 3.649 2.982 1 T 3.781e+04 0.00e+00 a 0 256 539 0 700 3.679 4.062 1 T 6.611e+04 0.00e+00 a 0 111 94 0 701 3.890 4.062 1 T 1.264e+05 0.00e+00 a 0 110 94 0 708 3.679 8.390 1 T 1.830e+04 0.00e+00 a 0 111 92 0 711 2.982 3.620 1 T 3.090e+04 0.00e+00 a 0 539 257 0 712 3.649 8.591 1 T 3.333e+04 0.00e+00 a 0 256 263 0 714 4.922 9.092 1 T 2.623e+04 0.00e+00 a 0 515 329 0 715 4.498 8.425 1 T 2.249e+04 0.00e+00 a 0 0 0 0 719 4.074 6.645 1 T 2.355e+04 0.00e+00 a 0 490 364 0 728 4.083 8.359 1 T 4.902e+04 0.00e+00 a 0 0 0 0 729 3.830 8.359 1 T 5.271e+04 0.00e+00 a 0 508 506 0 731 2.907 7.444 1 T 1.843e+04 0.00e+00 a 0 242 252 0 735 3.075 2.131 1 T 9.816e+03 0.00e+00 a 0 418 439 0 #736 2.136 3.075 1 T 2.572e+04 0.00e+00 a 0 439 418 0 737 2.983 3.650 1 T 2.006e+04 0.00e+00 a 0 539 256 0 740 1.685 1.110 1 T 7.929e+04 0.00e+00 a 0 127 157 0 743 1.110 1.686 1 T 4.358e+04 0.00e+00 a 0 157 127 0 746 4.661 2.831 1 T 1.651e+04 0.00e+00 a 0 154 323 0 749 2.921 7.444 1 T 1.905e+04 0.00e+00 a 0 241 252 0 754 4.496 4.044 1 T 4.418e+04 0.00e+00 a 0 448 450 0 768 6.813 8.516 1 T 1.313e+04 0.00e+00 a 0 363 380 0 #769 8.270 8.516 1 T 2.272e+04 0.00e+00 a 0 395 380 0 772 3.773 7.092 1 T 2.471e+04 0.00e+00 a 0 397 478 0 776 7.092 8.425 1 T 2.903e+04 0.00e+00 a 0 478 488 0 777 7.152 8.436 1 T 2.664e+04 0.00e+00 a 0 477 464 0 779 3.084 8.826 1 T 3.948e+04 0.00e+00 a 0 304 311 0 780 2.904 8.826 1 T 7.927e+04 0.00e+00 a 0 305 311 0 793 7.092 7.505 1 T 2.872e+04 0.00e+00 a 0 0 0 0 794 3.113 7.092 1 T 8.894e+04 0.00e+00 a 0 470 478 0 795 3.128 2.735 1 T 3.412e+04 0.00e+00 a 0 146 360 0 796 3.128 2.688 1 T 2.228e+04 0.00e+00 a 0 146 361 0 797 2.688 3.128 1 T 3.151e+04 0.00e+00 a 0 361 146 0 798 2.735 3.128 1 T 3.966e+04 0.00e+00 a 0 360 146 0 800 3.083 5.454 1 T 5.676e+03 0.00e+00 a 0 304 302 0 803 9.053 2.986 1 T 3.662e+04 0.00e+00 a 0 19 13 0 804 9.053 2.947 1 T 6.218e+04 0.00e+00 a 0 19 12 0 805 7.092 3.112 1 T 4.232e+04 0.00e+00 a 0 478 470 0 806 7.151 3.112 1 T 2.794e+04 0.00e+00 a 0 477 470 0 #809 8.516 8.270 1 T 3.148e+04 0.00e+00 a 0 380 395 0 810 1.110 1.995 1 T 2.002e+04 0.00e+00 a 0 157 121 0 811 1.994 1.110 1 T 4.458e+04 0.00e+00 a 0 121 157 0 812 2.948 2.987 1 T 3.036e+06 0.00e+00 a 0 0 0 0 815 2.949 8.827 1 T 3.677e+04 0.00e+00 a 0 0 0 0 816 2.987 8.827 1 T 3.776e+04 0.00e+00 a 0 13 8 0 817 8.423 8.516 1 T 5.202e+04 0.00e+00 a 0 488 380 0 818 8.516 8.423 1 T 1.036e+05 0.00e+00 a 0 380 488 0 819 8.868 7.444 1 T 2.057e+04 0.00e+00 a 0 237 252 0 820 7.446 3.094 1 T 2.237e+04 0.00e+00 a 0 252 218 0 821 7.445 3.619 1 T 2.866e+04 0.00e+00 a 0 252 257 0 822 7.445 3.649 1 T 2.856e+04 0.00e+00 a 0 252 256 0 823 8.593 3.621 1 T 1.971e+04 0.00e+00 a 0 263 257 0 824 8.594 3.651 1 T 2.280e+04 0.00e+00 a 0 263 256 0 826 6.813 2.735 1 T 6.864e+04 0.00e+00 a 0 363 360 0 827 6.813 2.688 1 T 5.004e+04 0.00e+00 a 0 363 361 0 830 1.861 3.912 1 T 2.198e+04 0.00e+00 a 0 278 551 0 831 2.186 2.735 1 T 2.065e+04 0.00e+00 a 0 145 360 0 835 4.661 2.507 1 T 3.177e+04 0.00e+00 a 0 154 322 0 839 2.186 2.618 1 T 1.280e+03 0.00e+00 a 0 145 499 0 840 3.075 7.077 1 T 4.722e+04 0.00e+00 a 0 418 426 0 841 7.833 7.078 1 T 2.408e+04 0.00e+00 a 0 413 426 0 #849 8.389 4.193 1 T 6.237e+04 0.00e+00 a 0 92 88 0 850 8.388 4.232 1 T 4.582e+04 0.00e+00 a 0 92 87 0 851 1.289 1.995 1 T 1.348e+04 0.00e+00 a 0 0 0 0 853 7.690 8.347 1 T 2.029e+04 0.00e+00 a 0 0 545 0 854 8.347 7.691 1 T 3.606e+04 0.00e+00 a 0 545 0 0 855 8.347 7.263 1 T 1.569e+04 0.00e+00 a 0 545 0 0 857 3.911 7.264 1 T 1.561e+04 0.00e+00 a 0 551 0 0 858 1.861 7.691 1 T 3.464e+04 0.00e+00 a 0 278 0 0 860 4.531 8.347 1 T 3.497e+04 0.00e+00 a 0 547 545 0 862 4.531 7.264 1 T 2.924e+04 0.00e+00 a 0 547 0 0 863 2.757 8.705 1 T 4.363e+04 0.00e+00 a 0 500 495 0 865 8.705 2.758 1 T 5.600e+04 0.00e+00 a 0 0 0 0 866 2.758 2.617 1 T 3.932e+05 0.00e+00 a 0 0 0 0 867 2.617 2.758 1 T 4.726e+05 0.00e+00 a 0 499 500 0 868 2.758 3.128 1 T 3.452e+04 0.00e+00 a 0 500 146 0 869 3.128 2.757 1 T 2.869e+04 0.00e+00 a 0 146 500 0 870 2.758 2.186 1 T 2.095e+04 0.00e+00 a 0 500 145 0 871 2.186 2.758 1 T 2.019e+04 0.00e+00 a 0 145 500 0 872 1.110 8.278 1 T 2.717e+04 0.00e+00 a 0 157 152 0 873 2.617 6.813 1 T 1.038e+04 0.00e+00 a 0 499 363 0 874 2.617 6.645 1 T 1.588e+04 0.00e+00 a 0 499 364 0 875 2.758 6.645 1 T 6.856e+04 0.00e+00 a 0 500 364 0 876 2.758 6.813 1 T 8.454e+04 0.00e+00 a 0 500 363 0 877 3.607 3.249 1 T 1.904e+04 0.00e+00 a 0 442 417 0 878 3.607 3.075 1 T 4.574e+04 0.00e+00 a 0 442 418 0 879 3.873 3.075 1 T 3.140e+03 0.00e+00 a 0 441 418 0 880 3.873 3.249 1 T 1.866e+04 0.00e+00 a 0 441 417 0 882 4.497 2.904 1 T 4.117e+04 0.00e+00 a 0 200 305 0 883 4.082 2.508 1 T 2.497e+04 0.00e+00 a 0 0 0 0 #884 4.117 1.270 1 T 3.749e+04 0.00e+00 a 0 0 0 0 888 1.270 8.059 1 T 2.424e+04 0.00e+00 a 0 24 198 0 #889 0.753 7.833 1 T 2.923e+04 0.00e+00 a 0 401 413 0 890 0.753 3.773 1 T 9.381e+04 0.00e+00 a 0 401 397 0 891 0.753 1.720 1 T 1.792e+04 0.00e+00 a 0 0 0 0 898 3.922 8.089 1 T 1.198e+04 0.00e+00 a 0 0 0 0 900 3.229 2.003 1 T 1.623e+04 0.00e+00 a 0 0 0 0 901 3.229 1.814 1 T 1.903e+04 0.00e+00 a 0 0 0 0 902 3.229 1.663 1 T 2.896e+04 0.00e+00 a 0 0 0 0 #904 1.813 7.744 1 T 2.645e+04 0.00e+00 a 0 37 74 0 907 5.050 2.516 1 T 5.161e+04 0.00e+00 a 0 0 0 0 908 5.050 2.714 1 T 2.433e+04 0.00e+00 a 0 0 0 0 909 1.142 8.267 1 T 2.460e+04 0.00e+00 a 0 203 212 0 910 4.574 2.907 1 T 9.592e+04 0.00e+00 a 0 0 0 0 911 4.574 2.920 1 T 1.293e+05 0.00e+00 a 0 0 0 0 912 6.861 2.907 1 T 5.753e+03 0.00e+00 a 0 248 242 0 913 6.861 2.921 1 T 2.115e+04 0.00e+00 a 0 248 241 0 914 7.660 2.921 1 T 3.583e+04 0.00e+00 a 0 247 241 0 915 7.660 2.907 1 T 4.152e+04 0.00e+00 a 0 247 242 0 916 4.327 1.407 1 T 2.059e+04 0.00e+00 a 0 0 0 0 917 1.886 8.594 1 T 2.407e+04 0.00e+00 a 0 279 274 0 918 1.886 8.532 1 T 9.420e+03 0.00e+00 a 0 279 300 0 919 1.886 8.347 1 T 2.100e+04 0.00e+00 a 0 279 545 0 920 1.886 7.691 1 T 2.558e+04 0.00e+00 a 0 279 0 0 923 1.886 3.912 1 T 1.756e+04 0.00e+00 a 0 279 551 0 924 3.987 8.826 1 T 7.610e+04 0.00e+00 a 0 4 8 0 925 4.003 8.826 1 T 5.819e+04 0.00e+00 a 0 3 8 0 926 4.669 1.986 1 T 2.399e+04 0.00e+00 a 0 331 334 0 927 4.669 1.730 1 T 3.531e+04 0.00e+00 a 0 0 0 0 928 8.705 2.617 1 T 1.327e+04 0.00e+00 a 0 0 0 0 929 4.885 2.735 1 T 4.672e+04 0.00e+00 a 0 0 0 0 930 4.884 2.688 1 T 1.612e+04 0.00e+00 a 0 0 0 0 931 4.827 2.757 1 T 4.834e+04 0.00e+00 a 0 0 0 0 932 4.827 2.618 1 T 1.296e+04 0.00e+00 a 0 0 0 0 933 4.760 2.493 1 T 6.667e+04 0.00e+00 a 0 0 0 0 934 4.760 2.520 1 T 3.819e+04 0.00e+00 a 0 0 0 0 935 0.753 8.271 1 T 4.806e+04 0.00e+00 a 0 401 395 0 936 0.753 7.092 1 T 1.997e+04 0.00e+00 a 0 401 478 0 937 3.248 7.833 1 T 2.192e+04 0.00e+00 a 0 417 413 0 938 4.993 3.249 1 T 2.237e+04 0.00e+00 a 0 0 0 0 939 4.993 3.075 1 T 4.307e+04 0.00e+00 a 0 0 0 0 940 2.422 3.891 1 T 1.198e+04 0.00e+00 a 0 0 0 0 942 3.890 4.497 1 T 1.953e+04 0.00e+00 a 0 110 101 0 943 4.715 1.362 1 T 1.902e+05 0.00e+00 a 0 526 527 0 944 5.452 3.288 1 T 1.034e+03 0.00e+00 a 0 302 538 0 945 5.452 2.981 1 T 2.192e+04 0.00e+00 a 0 302 539 0 #946 5.758 3.092 1 T 3.267e+04 0.00e+00 a 0 10 218 0 #947 5.560 2.947 1 T 2.077e+04 0.00e+00 a 0 214 12 0 #949 5.560 2.987 1 T 1.576e+04 0.00e+00 a 0 214 13 0 950 5.386 2.903 1 T 4.101e+03 0.00e+00 a 0 536 305 0 951 4.846 2.714 1 T 1.820e+04 0.00e+00 a 0 169 78 0 952 5.051 3.771 1 T 3.252e+03 0.00e+00 a 0 76 168 0 953 3.773 3.112 1 T 1.770e+04 0.00e+00 a 0 397 470 0 954 4.423 6.813 1 T 1.498e+04 0.00e+00 a 0 117 363 0 955 4.075 6.813 1 T 1.824e+04 0.00e+00 a 0 490 363 0 956 0.732 6.645 1 T 1.061e+04 0.00e+00 a 0 400 364 0 957 0.753 6.645 1 T 8.882e+03 0.00e+00 a 0 401 364 0 #958 0.732 6.813 1 T 1.816e+04 0.00e+00 a 0 400 363 0 959 0.753 6.813 1 T 1.265e+04 0.00e+00 a 0 401 363 0 960 4.074 7.092 1 T 1.989e+04 0.00e+00 a 0 490 478 0 #961 3.773 7.152 1 T 2.115e+04 0.00e+00 a 0 397 477 0 #962 0.732 7.153 1 T 4.128e+04 0.00e+00 a 0 400 477 0 #963 0.752 7.152 1 T 2.319e+04 0.00e+00 a 0 401 477 0 #964 3.773 8.436 1 T 1.965e+04 0.00e+00 a 0 397 464 0 #965 1.722 7.092 1 T 1.655e+04 0.00e+00 a 0 399 478 0 966 4.671 8.234 1 T 3.411e+04 0.00e+00 a 0 64 173 0 967 1.686 8.768 1 T 3.774e+04 0.00e+00 a 0 127 115 0 968 1.994 8.768 1 T 2.345e+04 0.00e+00 a 0 121 115 0 969 1.380 8.768 1 T 1.392e+04 0.00e+00 a 0 123 115 0 970 2.376 4.311 1 T 4.180e+04 0.00e+00 a 0 434 432 0 971 1.990 4.310 1 T 2.311e+04 0.00e+00 a 0 438 0 0 972 4.311 2.376 1 T 6.173e+04 0.00e+00 a 0 432 434 0 973 4.311 1.958 1 T 2.019e+04 0.00e+00 a 0 432 435 0 974 4.311 1.990 1 T 2.575e+04 0.00e+00 a 0 432 438 0 976 4.544 1.136 1 T 1.839e+05 0.00e+00 a 0 62 65 0 977 4.671 1.136 1 T 2.308e+05 0.00e+00 a 0 64 65 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 . 'not observed' 12 ppm . . . 4.76 . . 31213 1 2 . . H 1 H . 'not observed' 12 ppm . . . 4.76 . . 31213 1 stop_ save_