data_34800 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34800 _Entry.Title ; Solution NMR Structure of Alpha-Synuclein 1-25 Peptide in 50% TFE. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-03-24 _Entry.Accession_date 2023-03-24 _Entry.Last_release_date 2023-04-25 _Entry.Original_release_date 2023-04-25 _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 S. Allen S. G. . . 34800 2 C. Williams C. . . . 34800 3 R. Meade R. M. . . 34800 4 T. Tang T. M.S. . . 34800 5 M. Crump M. P. . . 34800 6 J. Mason J. M. . . 34800 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'LIPID BINDING PROTEIN' . 34800 inhibitor . 34800 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34800 spectral_peak_list 1 34800 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 77 34800 '15N chemical shifts' 22 34800 '1H chemical shifts' 176 34800 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 . . 2023-08-04 . original BMRB . 34800 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8OJR 'BMRB Entry Tracking System' 34800 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34800 _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 ; The N-terminal domain of alpha-Synuclein modulates lipid induced aggregation via competitive inhibition ; _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 R. Meade R. M. . . 34800 1 2 S. Allen S. G. . . 34800 1 3 C. Williams C. . . . 34800 1 4 T. Tang T. M.S. . . 34800 1 5 M. Crump M. P. . . 34800 1 6 J. Mason J. M. . . 34800 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34800 _Assembly.ID 1 _Assembly.Name Alpha-synuclein _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 . . . . . . 34800 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34800 _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 ; XMDVFMKGLSKAKEGVVAAA EKTKQGX ; _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 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2653.168 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Synthetic peptide with N-terminal acetyl and C-terminal amide caps' _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 0 ACE . 34800 1 2 1 MET . 34800 1 3 2 ASP . 34800 1 4 3 VAL . 34800 1 5 4 PHE . 34800 1 6 5 MET . 34800 1 7 6 LYS . 34800 1 8 7 GLY . 34800 1 9 8 LEU . 34800 1 10 9 SER . 34800 1 11 10 LYS . 34800 1 12 11 ALA . 34800 1 13 12 LYS . 34800 1 14 13 GLU . 34800 1 15 14 GLY . 34800 1 16 15 VAL . 34800 1 17 16 VAL . 34800 1 18 17 ALA . 34800 1 19 18 ALA . 34800 1 20 19 ALA . 34800 1 21 20 GLU . 34800 1 22 21 LYS . 34800 1 23 22 THR . 34800 1 24 23 LYS . 34800 1 25 24 GLN . 34800 1 26 25 GLY . 34800 1 27 26 NH2 . 34800 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 . ACE 1 1 34800 1 . MET 2 2 34800 1 . ASP 3 3 34800 1 . VAL 4 4 34800 1 . PHE 5 5 34800 1 . MET 6 6 34800 1 . LYS 7 7 34800 1 . GLY 8 8 34800 1 . LEU 9 9 34800 1 . SER 10 10 34800 1 . LYS 11 11 34800 1 . ALA 12 12 34800 1 . LYS 13 13 34800 1 . GLU 14 14 34800 1 . GLY 15 15 34800 1 . VAL 16 16 34800 1 . VAL 17 17 34800 1 . ALA 18 18 34800 1 . ALA 19 19 34800 1 . ALA 20 20 34800 1 . GLU 21 21 34800 1 . LYS 22 22 34800 1 . THR 23 23 34800 1 . LYS 24 24 34800 1 . GLN 25 25 34800 1 . GLY 26 26 34800 1 . NH2 27 27 34800 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 34800 _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 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34800 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 34800 _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' . . . . . . . . . . . . . . . . 34800 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 34800 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CC=O SMILES CACTVS 3.341 34800 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 34800 ACE CC=O SMILES_CANONICAL CACTVS 3.341 34800 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34800 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 34800 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 34800 ACE O=CC SMILES ACDLabs 10.04 34800 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 34800 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34800 ACE 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 C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 34800 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 34800 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 34800 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 34800 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 34800 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 34800 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 34800 ACE 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 . DOUB C O N N 1 . 34800 ACE 2 . SING C CH3 N N 2 . 34800 ACE 3 . SING C H N N 3 . 34800 ACE 4 . SING CH3 H1 N N 4 . 34800 ACE 5 . SING CH3 H2 N N 5 . 34800 ACE 6 . SING CH3 H3 N N 6 . 34800 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34800 _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 34800 NH2 N SMILES ACDLabs 10.04 34800 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34800 NH2 [NH2] SMILES CACTVS 3.341 34800 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34800 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34800 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34800 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 34800 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 . 34800 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34800 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34800 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 . 34800 NH2 2 . SING N HN2 N N 2 . 34800 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34800 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM aSyn_1-25, 20 mM potassium phosphate, 10 % [U-100% 2H] D2O, 50 % [U-2H] 2,2,2-Trifluoroethanol, trifluoroethanol/water' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 aSyn_1-25 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.2 . . . 34800 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM 0.2 . . . 34800 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % 0.2 . . . 34800 1 4 2,2,2-Trifluoroethanol [U-2H] . . . . . . 50 . . % 0.2 . . . 34800 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 34800 _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 34800 1 pH 6.5 . pH 34800 1 pressure 1 . atm 34800 1 temperature 298 . K 34800 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34800 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.21 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34800 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34800 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34800 _Software.ID 2 _Software.Type . _Software.Name DANGLE _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cheung MS, Maguire ML, Stevens TJ, Broadhurst RW' . . 34800 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34800 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34800 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version 2.3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34800 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34800 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34800 _Software.ID 4 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34800 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34800 4 'peak picking' . 34800 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34800 _Software.ID 5 _Software.Type . _Software.Name AnalysisAssign _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34800 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34800 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 34800 _Software.ID 6 _Software.Type . _Software.Name TopSpin _Software.Version 4.1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34800 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34800 6 processing . 34800 6 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 34800 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TXO cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 34800 _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' . 600 . . . 34800 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 34800 _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 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34800 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34800 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34800 1 4 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34800 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34800 1 6 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34800 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 34800 _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 internal direct 0.25144953 . . . . . 34800 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 34800 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.10132912 . . . . . 34800 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 34800 _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' . . . 34800 1 2 '2D 1H-13C HSQC' . . . 34800 1 3 '2D 1H-1H TOCSY' . . . 34800 1 4 '2D 1H-1H COSY' . . . 34800 1 5 '2D 1H-15N HSQC' . . . 34800 1 6 '2D 1H-13C HSQC aliphatic' . . . 34800 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 ACE H1 H 1 2.166 0.001 . 1 . . . . A 0 ACE H1 . 34800 1 2 . 1 . 1 1 1 ACE H2 H 1 2.166 0.001 . 1 . . . . A 0 ACE H2 . 34800 1 3 . 1 . 1 1 1 ACE H3 H 1 2.166 0.001 . 1 . . . . A 0 ACE H3 . 34800 1 4 . 1 . 1 1 1 ACE CH3 C 13 24.650 0.000 . 1 . . . . A 0 ACE CH3 . 34800 1 5 . 1 . 1 2 2 MET H H 1 8.310 0.006 . 1 . . . . A 1 MET H . 34800 1 6 . 1 . 1 2 2 MET HA H 1 4.468 0.002 . 1 . . . . A 1 MET HA . 34800 1 7 . 1 . 1 2 2 MET HB2 H 1 2.144 0.017 . 2 . . . . A 1 MET HB2 . 34800 1 8 . 1 . 1 2 2 MET HB3 H 1 2.116 0.019 . 2 . . . . A 1 MET HB2 . 34800 1 9 . 1 . 1 2 2 MET HG2 H 1 2.705 0.001 . 2 . . . . A 1 MET HG2 . 34800 1 10 . 1 . 1 2 2 MET HG3 H 1 2.641 0.003 . 2 . . . . A 1 MET HG2 . 34800 1 11 . 1 . 1 2 2 MET CA C 13 57.905 0.000 . 1 . . . . A 1 MET CA . 34800 1 12 . 1 . 1 2 2 MET CB C 13 32.808 0.008 . 1 . . . . A 1 MET CB . 34800 1 13 . 1 . 1 2 2 MET CG C 13 32.626 0.027 . 1 . . . . A 1 MET CG . 34800 1 14 . 1 . 1 2 2 MET N N 15 126.199 0.000 . 1 . . . . A 1 MET N . 34800 1 15 . 1 . 1 3 3 ASP H H 1 8.787 0.001 . 1 . . . . A 2 ASP H . 34800 1 16 . 1 . 1 3 3 ASP HA H 1 4.378 0.002 . 1 . . . . A 2 ASP HA . 34800 1 17 . 1 . 1 3 3 ASP HB2 H 1 2.744 0.003 . 2 . . . . A 2 ASP HB2 . 34800 1 18 . 1 . 1 3 3 ASP HB3 H 1 2.688 0.003 . 2 . . . . A 2 ASP HB2 . 34800 1 19 . 1 . 1 3 3 ASP CA C 13 56.902 0.000 . 1 . . . . A 2 ASP CA . 34800 1 20 . 1 . 1 3 3 ASP CB C 13 40.072 0.062 . 1 . . . . A 2 ASP CB . 34800 1 21 . 1 . 1 3 3 ASP N N 15 117.785 0.000 . 1 . . . . A 2 ASP N . 34800 1 22 . 1 . 1 4 4 VAL H H 1 7.613 0.002 . 1 . . . . A 3 VAL H . 34800 1 23 . 1 . 1 4 4 VAL HA H 1 3.701 0.005 . 1 . . . . A 3 VAL HA . 34800 1 24 . 1 . 1 4 4 VAL HB H 1 2.165 0.013 . 1 . . . . A 3 VAL HB . 34800 1 25 . 1 . 1 4 4 VAL HG11 H 1 1.012 0.005 . 2 . . . . A 3 VAL HG11 . 34800 1 26 . 1 . 1 4 4 VAL HG12 H 1 1.012 0.005 . 2 . . . . A 3 VAL HG12 . 34800 1 27 . 1 . 1 4 4 VAL HG13 H 1 1.012 0.005 . 2 . . . . A 3 VAL HG13 . 34800 1 28 . 1 . 1 4 4 VAL HG21 H 1 0.935 0.003 . 2 . . . . A 3 VAL HG21 . 34800 1 29 . 1 . 1 4 4 VAL HG22 H 1 0.935 0.003 . 2 . . . . A 3 VAL HG22 . 34800 1 30 . 1 . 1 4 4 VAL HG23 H 1 0.935 0.003 . 2 . . . . A 3 VAL HG23 . 34800 1 31 . 1 . 1 4 4 VAL CA C 13 66.571 0.000 . 1 . . . . A 3 VAL CA . 34800 1 32 . 1 . 1 4 4 VAL CB C 13 32.157 0.000 . 1 . . . . A 3 VAL CB . 34800 1 33 . 1 . 1 4 4 VAL CG1 C 13 21.926 0.000 . 2 . . . . A 3 VAL CG1 . 34800 1 34 . 1 . 1 4 4 VAL CG2 C 13 21.066 0.000 . 2 . . . . A 3 VAL CG2 . 34800 1 35 . 1 . 1 4 4 VAL N N 15 120.884 0.000 . 1 . . . . A 3 VAL N . 34800 1 36 . 1 . 1 5 5 PHE H H 1 7.950 0.001 . 1 . . . . A 4 PHE H . 34800 1 37 . 1 . 1 5 5 PHE HA H 1 4.370 0.001 . 1 . . . . A 4 PHE HA . 34800 1 38 . 1 . 1 5 5 PHE HB2 H 1 3.300 0.005 . 2 . . . . A 4 PHE HB2 . 34800 1 39 . 1 . 1 5 5 PHE HB3 H 1 3.223 0.003 . 2 . . . . A 4 PHE HB2 . 34800 1 40 . 1 . 1 5 5 PHE HD1 H 1 7.280 0.000 . 1 . . . . A 4 PHE HD1 . 34800 1 41 . 1 . 1 5 5 PHE HD2 H 1 7.280 0.000 . 1 . . . . A 4 PHE HD2 . 34800 1 42 . 1 . 1 5 5 PHE HE1 H 1 7.320 0.000 . 1 . . . . A 4 PHE HE1 . 34800 1 43 . 1 . 1 5 5 PHE HE2 H 1 7.320 0.000 . 1 . . . . A 4 PHE HE2 . 34800 1 44 . 1 . 1 5 5 PHE HZ H 1 7.272 0.000 . 1 . . . . A 4 PHE HZ . 34800 1 45 . 1 . 1 5 5 PHE CA C 13 61.415 0.000 . 1 . . . . A 4 PHE CA . 34800 1 46 . 1 . 1 5 5 PHE CB C 13 39.633 0.044 . 1 . . . . A 4 PHE CB . 34800 1 47 . 1 . 1 5 5 PHE CD1 C 13 132.077 0.000 . 1 . . . . A 4 PHE CD1 . 34800 1 48 . 1 . 1 5 5 PHE CD2 C 13 132.077 0.000 . 1 . . . . A 4 PHE CD2 . 34800 1 49 . 1 . 1 5 5 PHE CE1 C 13 131.748 0.000 . 1 . . . . A 4 PHE CE1 . 34800 1 50 . 1 . 1 5 5 PHE CE2 C 13 131.748 0.000 . 1 . . . . A 4 PHE CE2 . 34800 1 51 . 1 . 1 5 5 PHE CZ C 13 130.272 0.000 . 1 . . . . A 4 PHE CZ . 34800 1 52 . 1 . 1 5 5 PHE N N 15 121.752 0.000 . 1 . . . . A 4 PHE N . 34800 1 53 . 1 . 1 6 6 MET H H 1 8.496 0.002 . 1 . . . . A 5 MET H . 34800 1 54 . 1 . 1 6 6 MET HA H 1 4.259 0.005 . 1 . . . . A 5 MET HA . 34800 1 55 . 1 . 1 6 6 MET HB2 H 1 2.827 0.003 . 2 . . . . A 5 MET HB2 . 34800 1 56 . 1 . 1 6 6 MET HB3 H 1 2.748 0.002 . 2 . . . . A 5 MET HB2 . 34800 1 57 . 1 . 1 6 6 MET HG2 H 1 2.277 0.002 . 2 . . . . A 5 MET HG2 . 34800 1 58 . 1 . 1 6 6 MET HG3 H 1 2.142 0.003 . 2 . . . . A 5 MET HG2 . 34800 1 59 . 1 . 1 6 6 MET CA C 13 58.439 0.000 . 1 . . . . A 5 MET CA . 34800 1 60 . 1 . 1 6 6 MET CB C 13 33.052 0.040 . 1 . . . . A 5 MET CB . 34800 1 61 . 1 . 1 6 6 MET N N 15 118.050 0.000 . 1 . . . . A 5 MET N . 34800 1 62 . 1 . 1 7 7 LYS H H 1 8.192 0.002 . 1 . . . . A 6 LYS H . 34800 1 63 . 1 . 1 7 7 LYS HA H 1 4.104 0.006 . 1 . . . . A 6 LYS HA . 34800 1 64 . 1 . 1 7 7 LYS HB2 H 1 1.987 0.012 . 1 . . . . A 6 LYS HB2 . 34800 1 65 . 1 . 1 7 7 LYS HB3 H 1 1.987 0.012 . 1 . . . . A 6 LYS HB2 . 34800 1 66 . 1 . 1 7 7 LYS HG2 H 1 1.485 0.007 . 1 . . . . A 6 LYS HG2 . 34800 1 67 . 1 . 1 7 7 LYS HG3 H 1 1.485 0.007 . 1 . . . . A 6 LYS HG2 . 34800 1 68 . 1 . 1 7 7 LYS HD2 H 1 1.714 0.005 . 1 . . . . A 6 LYS HD2 . 34800 1 69 . 1 . 1 7 7 LYS HD3 H 1 1.714 0.005 . 1 . . . . A 6 LYS HD2 . 34800 1 70 . 1 . 1 7 7 LYS HE2 H 1 2.981 0.002 . 1 . . . . A 6 LYS HE2 . 34800 1 71 . 1 . 1 7 7 LYS HE3 H 1 2.981 0.002 . 1 . . . . A 6 LYS HE2 . 34800 1 72 . 1 . 1 7 7 LYS CA C 13 59.925 0.000 . 1 . . . . A 6 LYS CA . 34800 1 73 . 1 . 1 7 7 LYS CB C 13 32.806 0.000 . 1 . . . . A 6 LYS CB . 34800 1 74 . 1 . 1 7 7 LYS CG C 13 25.701 0.000 . 1 . . . . A 6 LYS CG . 34800 1 75 . 1 . 1 7 7 LYS CD C 13 29.683 0.000 . 1 . . . . A 6 LYS CD . 34800 1 76 . 1 . 1 8 8 GLY H H 1 8.218 0.001 . 1 . . . . A 7 GLY H . 34800 1 77 . 1 . 1 8 8 GLY HA2 H 1 3.884 0.020 . 2 . . . . A 7 GLY HA2 . 34800 1 78 . 1 . 1 8 8 GLY HA3 H 1 3.888 0.023 . 2 . . . . A 7 GLY HA2 . 34800 1 79 . 1 . 1 8 8 GLY CA C 13 47.370 0.040 . 1 . . . . A 7 GLY CA . 34800 1 80 . 1 . 1 8 8 GLY N N 15 108.584 0.000 . 1 . . . . A 7 GLY N . 34800 1 81 . 1 . 1 9 9 LEU H H 1 8.194 0.001 . 1 . . . . A 8 LEU H . 34800 1 82 . 1 . 1 9 9 LEU HA H 1 4.142 0.010 . 1 . . . . A 8 LEU HA . 34800 1 83 . 1 . 1 9 9 LEU HB2 H 1 1.628 0.005 . 2 . . . . A 8 LEU HB2 . 34800 1 84 . 1 . 1 9 9 LEU HB3 H 1 1.628 0.005 . 2 . . . . A 8 LEU HB2 . 34800 1 85 . 1 . 1 9 9 LEU HD11 H 1 0.874 0.008 . 2 . . . . A 8 LEU HD11 . 34800 1 86 . 1 . 1 9 9 LEU HD12 H 1 0.874 0.008 . 2 . . . . A 8 LEU HD12 . 34800 1 87 . 1 . 1 9 9 LEU HD13 H 1 0.874 0.008 . 2 . . . . A 8 LEU HD13 . 34800 1 88 . 1 . 1 9 9 LEU HD21 H 1 0.874 0.008 . 2 . . . . A 8 LEU HD21 . 34800 1 89 . 1 . 1 9 9 LEU HD22 H 1 0.874 0.008 . 2 . . . . A 8 LEU HD22 . 34800 1 90 . 1 . 1 9 9 LEU HD23 H 1 0.874 0.008 . 2 . . . . A 8 LEU HD23 . 34800 1 91 . 1 . 1 9 9 LEU CA C 13 58.215 0.000 . 1 . . . . A 8 LEU CA . 34800 1 92 . 1 . 1 9 9 LEU CB C 13 42.484 0.000 . 1 . . . . A 8 LEU CB . 34800 1 93 . 1 . 1 9 9 LEU CD1 C 13 23.818 0.000 . 2 . . . . A 8 LEU CD1 . 34800 1 94 . 1 . 1 9 9 LEU CD2 C 13 24.472 0.000 . 2 . . . . A 8 LEU CD2 . 34800 1 95 . 1 . 1 9 9 LEU N N 15 118.775 0.000 . 1 . . . . A 8 LEU N . 34800 1 96 . 1 . 1 10 10 SER H H 1 8.076 0.001 . 1 . . . . A 9 SER H . 34800 1 97 . 1 . 1 10 10 SER HA H 1 4.195 0.004 . 1 . . . . A 9 SER HA . 34800 1 98 . 1 . 1 10 10 SER HB2 H 1 4.106 0.004 . 2 . . . . A 9 SER HB2 . 34800 1 99 . 1 . 1 10 10 SER HB3 H 1 4.050 0.004 . 2 . . . . A 9 SER HB2 . 34800 1 100 . 1 . 1 10 10 SER CA C 13 62.375 0.000 . 1 . . . . A 9 SER CA . 34800 1 101 . 1 . 1 10 10 SER CB C 13 63.509 0.013 . 1 . . . . A 9 SER CB . 34800 1 102 . 1 . 1 10 10 SER N N 15 114.724 0.000 . 1 . . . . A 9 SER N . 34800 1 103 . 1 . 1 11 11 LYS H H 1 7.878 0.006 . 1 . . . . A 10 LYS H . 34800 1 104 . 1 . 1 11 11 LYS HA H 1 4.260 0.005 . 1 . . . . A 10 LYS HA . 34800 1 105 . 1 . 1 11 11 LYS HB2 H 1 2.000 0.004 . 1 . . . . A 10 LYS HB2 . 34800 1 106 . 1 . 1 11 11 LYS HB3 H 1 2.000 0.004 . 1 . . . . A 10 LYS HB2 . 34800 1 107 . 1 . 1 11 11 LYS HG2 H 1 1.595 0.004 . 1 . . . . A 10 LYS HG2 . 34800 1 108 . 1 . 1 11 11 LYS HG3 H 1 1.595 0.004 . 1 . . . . A 10 LYS HG2 . 34800 1 109 . 1 . 1 11 11 LYS HD2 H 1 1.748 0.005 . 1 . . . . A 10 LYS HD2 . 34800 1 110 . 1 . 1 11 11 LYS HD3 H 1 1.748 0.005 . 1 . . . . A 10 LYS HD2 . 34800 1 111 . 1 . 1 11 11 LYS HE2 H 1 2.996 0.003 . 1 . . . . A 10 LYS HE2 . 34800 1 112 . 1 . 1 11 11 LYS HE3 H 1 2.996 0.003 . 1 . . . . A 10 LYS HE2 . 34800 1 113 . 1 . 1 11 11 LYS CA C 13 58.459 0.000 . 1 . . . . A 10 LYS CA . 34800 1 114 . 1 . 1 11 11 LYS CB C 13 32.230 0.000 . 1 . . . . A 10 LYS CB . 34800 1 115 . 1 . 1 11 11 LYS CG C 13 24.773 0.000 . 1 . . . . A 10 LYS CG . 34800 1 116 . 1 . 1 11 11 LYS CD C 13 28.807 0.000 . 1 . . . . A 10 LYS CD . 34800 1 117 . 1 . 1 11 11 LYS CE C 13 42.643 0.000 . 1 . . . . A 10 LYS CE . 34800 1 118 . 1 . 1 11 11 LYS N N 15 122.370 0.000 . 1 . . . . A 10 LYS N . 34800 1 119 . 1 . 1 12 12 ALA H H 1 8.117 0.001 . 1 . . . . A 11 ALA H . 34800 1 120 . 1 . 1 12 12 ALA HA H 1 4.215 0.007 . 1 . . . . A 11 ALA HA . 34800 1 121 . 1 . 1 12 12 ALA HB1 H 1 1.557 0.006 . 1 . . . . A 11 ALA HB1 . 34800 1 122 . 1 . 1 12 12 ALA HB2 H 1 1.557 0.006 . 1 . . . . A 11 ALA HB2 . 34800 1 123 . 1 . 1 12 12 ALA HB3 H 1 1.557 0.006 . 1 . . . . A 11 ALA HB3 . 34800 1 124 . 1 . 1 12 12 ALA CA C 13 55.508 0.000 . 1 . . . . A 11 ALA CA . 34800 1 125 . 1 . 1 12 12 ALA CB C 13 18.050 0.000 . 1 . . . . A 11 ALA CB . 34800 1 126 . 1 . 1 12 12 ALA N N 15 124.287 0.000 . 1 . . . . A 11 ALA N . 34800 1 127 . 1 . 1 13 13 LYS H H 1 8.194 0.000 . 1 . . . . A 12 LYS H . 34800 1 128 . 1 . 1 13 13 LYS HA H 1 4.055 0.004 . 1 . . . . A 12 LYS HA . 34800 1 129 . 1 . 1 13 13 LYS HB2 H 1 1.980 0.006 . 1 . . . . A 12 LYS HB2 . 34800 1 130 . 1 . 1 13 13 LYS HB3 H 1 1.980 0.006 . 1 . . . . A 12 LYS HB2 . 34800 1 131 . 1 . 1 13 13 LYS HG2 H 1 1.632 0.011 . 1 . . . . A 12 LYS HG2 . 34800 1 132 . 1 . 1 13 13 LYS HG3 H 1 1.632 0.011 . 1 . . . . A 12 LYS HG2 . 34800 1 133 . 1 . 1 13 13 LYS HD2 H 1 1.724 0.013 . 2 . . . . A 12 LYS HD2 . 34800 1 134 . 1 . 1 13 13 LYS HD3 H 1 1.493 0.000 . 2 . . . . A 12 LYS HD2 . 34800 1 135 . 1 . 1 13 13 LYS HE2 H 1 2.969 0.012 . 1 . . . . A 12 LYS HE2 . 34800 1 136 . 1 . 1 13 13 LYS HE3 H 1 2.969 0.012 . 1 . . . . A 12 LYS HE2 . 34800 1 137 . 1 . 1 13 13 LYS CA C 13 59.976 0.000 . 1 . . . . A 12 LYS CA . 34800 1 138 . 1 . 1 13 13 LYS CB C 13 32.425 0.000 . 1 . . . . A 12 LYS CB . 34800 1 139 . 1 . 1 13 13 LYS CG C 13 25.602 0.000 . 1 . . . . A 12 LYS CG . 34800 1 140 . 1 . 1 13 13 LYS CD C 13 29.879 0.000 . 1 . . . . A 12 LYS CD . 34800 1 141 . 1 . 1 13 13 LYS CE C 13 42.648 0.000 . 1 . . . . A 12 LYS CE . 34800 1 142 . 1 . 1 14 14 GLU H H 1 8.079 0.001 . 1 . . . . A 13 GLU H . 34800 1 143 . 1 . 1 14 14 GLU HA H 1 4.016 0.002 . 1 . . . . A 13 GLU HA . 34800 1 144 . 1 . 1 14 14 GLU HB2 H 1 2.239 0.002 . 2 . . . . A 13 GLU HB2 . 34800 1 145 . 1 . 1 14 14 GLU HB3 H 1 2.193 0.003 . 2 . . . . A 13 GLU HB2 . 34800 1 146 . 1 . 1 14 14 GLU HG2 H 1 2.544 0.005 . 2 . . . . A 13 GLU HG2 . 34800 1 147 . 1 . 1 14 14 GLU HG3 H 1 2.339 0.001 . 2 . . . . A 13 GLU HG2 . 34800 1 148 . 1 . 1 14 14 GLU CA C 13 60.004 0.000 . 1 . . . . A 13 GLU CA . 34800 1 149 . 1 . 1 14 14 GLU CB C 13 30.084 0.000 . 1 . . . . A 13 GLU CB . 34800 1 150 . 1 . 1 14 14 GLU CG C 13 36.943 0.010 . 1 . . . . A 13 GLU CG . 34800 1 151 . 1 . 1 14 14 GLU N N 15 118.921 0.000 . 1 . . . . A 13 GLU N . 34800 1 152 . 1 . 1 15 15 GLY H H 1 8.032 0.003 . 1 . . . . A 14 GLY H . 34800 1 153 . 1 . 1 15 15 GLY HA2 H 1 3.973 0.002 . 1 . . . . A 14 GLY HA2 . 34800 1 154 . 1 . 1 15 15 GLY HA3 H 1 3.973 0.002 . 1 . . . . A 14 GLY HA2 . 34800 1 155 . 1 . 1 15 15 GLY CA C 13 47.281 0.000 . 1 . . . . A 14 GLY CA . 34800 1 156 . 1 . 1 15 15 GLY N N 15 106.627 0.000 . 1 . . . . A 14 GLY N . 34800 1 157 . 1 . 1 16 16 VAL H H 1 7.868 0.002 . 1 . . . . A 15 VAL H . 34800 1 158 . 1 . 1 16 16 VAL HA H 1 3.834 0.002 . 1 . . . . A 15 VAL HA . 34800 1 159 . 1 . 1 16 16 VAL HB H 1 2.302 0.000 . 1 . . . . A 15 VAL HB . 34800 1 160 . 1 . 1 16 16 VAL HG11 H 1 1.113 0.007 . 2 . . . . A 15 VAL HG11 . 34800 1 161 . 1 . 1 16 16 VAL HG12 H 1 1.113 0.007 . 2 . . . . A 15 VAL HG12 . 34800 1 162 . 1 . 1 16 16 VAL HG13 H 1 1.113 0.007 . 2 . . . . A 15 VAL HG13 . 34800 1 163 . 1 . 1 16 16 VAL HG21 H 1 1.012 0.006 . 2 . . . . A 15 VAL HG21 . 34800 1 164 . 1 . 1 16 16 VAL HG22 H 1 1.012 0.006 . 2 . . . . A 15 VAL HG22 . 34800 1 165 . 1 . 1 16 16 VAL HG23 H 1 1.012 0.006 . 2 . . . . A 15 VAL HG23 . 34800 1 166 . 1 . 1 16 16 VAL CA C 13 66.889 0.000 . 1 . . . . A 15 VAL CA . 34800 1 167 . 1 . 1 16 16 VAL CG1 C 13 22.213 0.000 . 2 . . . . A 15 VAL CG1 . 34800 1 168 . 1 . 1 16 16 VAL CG2 C 13 21.018 0.000 . 2 . . . . A 15 VAL CG2 . 34800 1 169 . 1 . 1 16 16 VAL N N 15 123.517 0.000 . 1 . . . . A 15 VAL N . 34800 1 170 . 1 . 1 17 17 VAL H H 1 8.026 0.001 . 1 . . . . A 16 VAL H . 34800 1 171 . 1 . 1 17 17 VAL HA H 1 3.698 0.001 . 1 . . . . A 16 VAL HA . 34800 1 172 . 1 . 1 17 17 VAL HB H 1 2.182 0.000 . 1 . . . . A 16 VAL HB . 34800 1 173 . 1 . 1 17 17 VAL HG11 H 1 1.014 0.005 . 2 . . . . A 16 VAL HG11 . 34800 1 174 . 1 . 1 17 17 VAL HG12 H 1 1.014 0.005 . 2 . . . . A 16 VAL HG12 . 34800 1 175 . 1 . 1 17 17 VAL HG13 H 1 1.014 0.005 . 2 . . . . A 16 VAL HG13 . 34800 1 176 . 1 . 1 17 17 VAL HG21 H 1 1.104 0.007 . 2 . . . . A 16 VAL HG21 . 34800 1 177 . 1 . 1 17 17 VAL HG22 H 1 1.104 0.007 . 2 . . . . A 16 VAL HG22 . 34800 1 178 . 1 . 1 17 17 VAL HG23 H 1 1.104 0.007 . 2 . . . . A 16 VAL HG23 . 34800 1 179 . 1 . 1 17 17 VAL CA C 13 66.971 0.000 . 1 . . . . A 16 VAL CA . 34800 1 180 . 1 . 1 17 17 VAL CG1 C 13 21.372 0.000 . 2 . . . . A 16 VAL CG1 . 34800 1 181 . 1 . 1 17 17 VAL CG2 C 13 22.614 0.000 . 2 . . . . A 16 VAL CG2 . 34800 1 182 . 1 . 1 18 18 ALA H H 1 8.155 0.001 . 1 . . . . A 17 ALA H . 34800 1 183 . 1 . 1 18 18 ALA HA H 1 4.190 0.011 . 1 . . . . A 17 ALA HA . 34800 1 184 . 1 . 1 18 18 ALA HB1 H 1 1.554 0.005 . 1 . . . . A 17 ALA HB1 . 34800 1 185 . 1 . 1 18 18 ALA HB2 H 1 1.554 0.005 . 1 . . . . A 17 ALA HB2 . 34800 1 186 . 1 . 1 18 18 ALA HB3 H 1 1.554 0.005 . 1 . . . . A 17 ALA HB3 . 34800 1 187 . 1 . 1 18 18 ALA CA C 13 55.565 0.000 . 1 . . . . A 17 ALA CA . 34800 1 188 . 1 . 1 18 18 ALA CB C 13 18.585 0.000 . 1 . . . . A 17 ALA CB . 34800 1 189 . 1 . 1 18 18 ALA N N 15 121.972 0.000 . 1 . . . . A 17 ALA N . 34800 1 190 . 1 . 1 19 19 ALA H H 1 7.966 0.002 . 1 . . . . A 18 ALA H . 34800 1 191 . 1 . 1 19 19 ALA HA H 1 4.170 0.002 . 1 . . . . A 18 ALA HA . 34800 1 192 . 1 . 1 19 19 ALA HB1 H 1 1.575 0.009 . 1 . . . . A 18 ALA HB1 . 34800 1 193 . 1 . 1 19 19 ALA HB2 H 1 1.575 0.009 . 1 . . . . A 18 ALA HB2 . 34800 1 194 . 1 . 1 19 19 ALA HB3 H 1 1.575 0.009 . 1 . . . . A 18 ALA HB3 . 34800 1 195 . 1 . 1 19 19 ALA CA C 13 55.602 0.000 . 1 . . . . A 18 ALA CA . 34800 1 196 . 1 . 1 19 19 ALA CB C 13 18.302 0.000 . 1 . . . . A 18 ALA CB . 34800 1 197 . 1 . 1 19 19 ALA N N 15 121.136 0.000 . 1 . . . . A 18 ALA N . 34800 1 198 . 1 . 1 20 20 ALA H H 1 8.456 0.004 . 1 . . . . A 19 ALA H . 34800 1 199 . 1 . 1 20 20 ALA HA H 1 4.138 0.006 . 1 . . . . A 19 ALA HA . 34800 1 200 . 1 . 1 20 20 ALA HB1 H 1 1.591 0.008 . 1 . . . . A 19 ALA HB1 . 34800 1 201 . 1 . 1 20 20 ALA HB2 H 1 1.591 0.008 . 1 . . . . A 19 ALA HB2 . 34800 1 202 . 1 . 1 20 20 ALA HB3 H 1 1.591 0.008 . 1 . . . . A 19 ALA HB3 . 34800 1 203 . 1 . 1 20 20 ALA CA C 13 55.514 0.000 . 1 . . . . A 19 ALA CA . 34800 1 204 . 1 . 1 20 20 ALA CB C 13 18.266 0.000 . 1 . . . . A 19 ALA CB . 34800 1 205 . 1 . 1 20 20 ALA N N 15 123.652 0.000 . 1 . . . . A 19 ALA N . 34800 1 206 . 1 . 1 21 21 GLU H H 1 8.427 0.002 . 1 . . . . A 20 GLU H . 34800 1 207 . 1 . 1 21 21 GLU HA H 1 4.127 0.000 . 1 . . . . A 20 GLU HA . 34800 1 208 . 1 . 1 21 21 GLU HB2 H 1 2.165 0.001 . 2 . . . . A 20 GLU HB2 . 34800 1 209 . 1 . 1 21 21 GLU HB3 H 1 2.218 0.009 . 2 . . . . A 20 GLU HB2 . 34800 1 210 . 1 . 1 21 21 GLU HG2 H 1 2.410 0.002 . 1 . . . . A 20 GLU HG2 . 34800 1 211 . 1 . 1 21 21 GLU HG3 H 1 2.410 0.002 . 1 . . . . A 20 GLU HG2 . 34800 1 212 . 1 . 1 21 21 GLU CA C 13 59.724 0.000 . 1 . . . . A 20 GLU CA . 34800 1 213 . 1 . 1 21 21 GLU CB C 13 30.072 0.010 . 1 . . . . A 20 GLU CB . 34800 1 214 . 1 . 1 21 21 GLU CG C 13 36.552 0.000 . 1 . . . . A 20 GLU CG . 34800 1 215 . 1 . 1 21 21 GLU N N 15 119.253 0.000 . 1 . . . . A 20 GLU N . 34800 1 216 . 1 . 1 22 22 LYS H H 1 8.115 0.001 . 1 . . . . A 21 LYS H . 34800 1 217 . 1 . 1 22 22 LYS HA H 1 4.178 0.002 . 1 . . . . A 21 LYS HA . 34800 1 218 . 1 . 1 22 22 LYS HB2 H 1 2.023 0.005 . 1 . . . . A 21 LYS HB2 . 34800 1 219 . 1 . 1 22 22 LYS HB3 H 1 2.023 0.005 . 1 . . . . A 21 LYS HB2 . 34800 1 220 . 1 . 1 22 22 LYS HG2 H 1 1.619 0.006 . 1 . . . . A 21 LYS HG2 . 34800 1 221 . 1 . 1 22 22 LYS HG3 H 1 1.619 0.006 . 1 . . . . A 21 LYS HG2 . 34800 1 222 . 1 . 1 22 22 LYS HD2 H 1 1.743 0.003 . 1 . . . . A 21 LYS HD2 . 34800 1 223 . 1 . 1 22 22 LYS HD3 H 1 1.743 0.003 . 1 . . . . A 21 LYS HD2 . 34800 1 224 . 1 . 1 22 22 LYS HE2 H 1 3.018 0.000 . 1 . . . . A 21 LYS HE2 . 34800 1 225 . 1 . 1 22 22 LYS HE3 H 1 3.018 0.000 . 1 . . . . A 21 LYS HE2 . 34800 1 226 . 1 . 1 22 22 LYS CA C 13 59.246 0.000 . 1 . . . . A 21 LYS CA . 34800 1 227 . 1 . 1 22 22 LYS CB C 13 32.814 0.000 . 1 . . . . A 21 LYS CB . 34800 1 228 . 1 . 1 22 22 LYS CG C 13 25.547 0.000 . 1 . . . . A 21 LYS CG . 34800 1 229 . 1 . 1 22 22 LYS CD C 13 29.170 0.000 . 1 . . . . A 21 LYS CD . 34800 1 230 . 1 . 1 23 23 THR H H 1 7.976 0.001 . 1 . . . . A 22 THR H . 34800 1 231 . 1 . 1 23 23 THR HA H 1 4.170 0.006 . 1 . . . . A 22 THR HA . 34800 1 232 . 1 . 1 23 23 THR HB H 1 4.415 0.006 . 1 . . . . A 22 THR HB . 34800 1 233 . 1 . 1 23 23 THR HG21 H 1 1.333 0.004 . 1 . . . . A 22 THR HG21 . 34800 1 234 . 1 . 1 23 23 THR HG22 H 1 1.333 0.004 . 1 . . . . A 22 THR HG22 . 34800 1 235 . 1 . 1 23 23 THR HG23 H 1 1.333 0.004 . 1 . . . . A 22 THR HG23 . 34800 1 236 . 1 . 1 23 23 THR CA C 13 65.232 0.000 . 1 . . . . A 22 THR CA . 34800 1 237 . 1 . 1 23 23 THR CB C 13 69.911 0.000 . 1 . . . . A 22 THR CB . 34800 1 238 . 1 . 1 23 23 THR CG2 C 13 21.582 0.000 . 1 . . . . A 22 THR CG2 . 34800 1 239 . 1 . 1 23 23 THR N N 15 113.154 0.000 . 1 . . . . A 22 THR N . 34800 1 240 . 1 . 1 24 24 LYS H H 1 7.846 0.004 . 1 . . . . A 23 LYS H . 34800 1 241 . 1 . 1 24 24 LYS HA H 1 4.220 0.003 . 1 . . . . A 23 LYS HA . 34800 1 242 . 1 . 1 24 24 LYS HB2 H 1 1.985 0.003 . 1 . . . . A 23 LYS HB2 . 34800 1 243 . 1 . 1 24 24 LYS HB3 H 1 1.985 0.003 . 1 . . . . A 23 LYS HB2 . 34800 1 244 . 1 . 1 24 24 LYS HG2 H 1 1.592 0.003 . 2 . . . . A 23 LYS HG2 . 34800 1 245 . 1 . 1 24 24 LYS HG3 H 1 1.511 0.000 . 2 . . . . A 23 LYS HG2 . 34800 1 246 . 1 . 1 24 24 LYS HD2 H 1 1.757 0.009 . 1 . . . . A 23 LYS HD2 . 34800 1 247 . 1 . 1 24 24 LYS HD3 H 1 1.757 0.009 . 1 . . . . A 23 LYS HD2 . 34800 1 248 . 1 . 1 24 24 LYS HE2 H 1 3.005 0.008 . 1 . . . . A 23 LYS HE2 . 34800 1 249 . 1 . 1 24 24 LYS HE3 H 1 3.005 0.008 . 1 . . . . A 23 LYS HE2 . 34800 1 250 . 1 . 1 24 24 LYS CA C 13 58.490 0.000 . 1 . . . . A 23 LYS CA . 34800 1 251 . 1 . 1 24 24 LYS CB C 13 33.301 0.000 . 1 . . . . A 23 LYS CB . 34800 1 252 . 1 . 1 24 24 LYS CG C 13 25.367 0.000 . 1 . . . . A 23 LYS CG . 34800 1 253 . 1 . 1 24 24 LYS CD C 13 29.814 0.000 . 1 . . . . A 23 LYS CD . 34800 1 254 . 1 . 1 24 24 LYS CE C 13 42.650 0.000 . 1 . . . . A 23 LYS CE . 34800 1 255 . 1 . 1 24 24 LYS N N 15 122.414 0.000 . 1 . . . . A 23 LYS N . 34800 1 256 . 1 . 1 25 25 GLN H H 1 8.025 0.001 . 1 . . . . A 24 GLN H . 34800 1 257 . 1 . 1 25 25 GLN HA H 1 4.319 0.004 . 1 . . . . A 24 GLN HA . 34800 1 258 . 1 . 1 25 25 GLN HB2 H 1 2.126 0.004 . 2 . . . . A 24 GLN HB2 . 34800 1 259 . 1 . 1 25 25 GLN HB3 H 1 2.259 0.007 . 2 . . . . A 24 GLN HB2 . 34800 1 260 . 1 . 1 25 25 GLN HG2 H 1 2.537 0.005 . 2 . . . . A 24 GLN HG2 . 34800 1 261 . 1 . 1 25 25 GLN HG3 H 1 2.473 0.000 . 2 . . . . A 24 GLN HG2 . 34800 1 262 . 1 . 1 25 25 GLN HE21 H 1 7.506 0.000 . 1 . . . . A 24 GLN HE21 . 34800 1 263 . 1 . 1 25 25 GLN HE22 H 1 6.675 0.000 . 1 . . . . A 24 GLN HE22 . 34800 1 264 . 1 . 1 25 25 GLN CA C 13 57.098 0.000 . 1 . . . . A 24 GLN CA . 34800 1 265 . 1 . 1 25 25 GLN CB C 13 29.598 0.085 . 1 . . . . A 24 GLN CB . 34800 1 266 . 1 . 1 25 25 GLN CG C 13 34.466 0.016 . 1 . . . . A 24 GLN CG . 34800 1 267 . 1 . 1 25 25 GLN NE2 N 15 111.362 0.010 . 1 . . . . A 24 GLN NE2 . 34800 1 268 . 1 . 1 26 26 GLY H H 1 8.101 0.002 . 1 . . . . A 25 GLY H . 34800 1 269 . 1 . 1 26 26 GLY HA2 H 1 3.967 0.002 . 1 . . . . A 25 GLY HA2 . 34800 1 270 . 1 . 1 26 26 GLY HA3 H 1 3.967 0.002 . 1 . . . . A 25 GLY HA2 . 34800 1 271 . 1 . 1 26 26 GLY CA C 13 45.569 0.000 . 1 . . . . A 25 GLY CA . 34800 1 272 . 1 . 1 26 26 GLY N N 15 109.428 0.000 . 1 . . . . A 25 GLY N . 34800 1 273 . 1 . 1 27 27 NH2 N N 15 106.730 0.000 . 1 . . . . A 26 NH2 N . 34800 1 274 . 1 . 1 27 27 NH2 HN1 H 1 6.993 0.000 . 1 . . . . A 26 NH2 HN1 . 34800 1 275 . 1 . 1 27 27 NH2 HN2 H 1 7.397 0.000 . 1 . . . . A 26 NH2 HN2 . 34800 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 34800 _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 ; DANGLE: A Bayesian inferential method for predicting protein backbone dihedral angles and secondary structure. J Magn Reson. 2010 Feb;202(2):223-33. doi: 10.1016/j.jmr.2009.11.008. Epub 2009 Dec 16. PMID: 20015671. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1H1 1H2 None {6578.95 } {6578.92 } {600.0533 } {600.0533 } 1H1.L 1H1.P 1H1.W 1H1.B 1H1.E 1H1.J 1H1.U 1H2.L 1H2.P 1H2.W 1H2.B 1H2.E 1H2.J 1H2.U vol int stat comment flag0 3 {?} 8.788 0.050 0.050 ? 0.000 {?} {?} 4.376 0.050 0.050 ? 0.000 {?} 18666739712.00000 2265913344.00000 1 {?} 0 5 {?} 8.786 0.050 0.050 ? 0.000 {?} {?} 4.468 0.050 0.050 ? 0.000 {?} 7678435328.00000 913610752.00000 1 {?} 0 7 {?} 8.497 0.050 0.050 ? 0.000 {?} {?} 2.826 0.050 0.050 ? 0.000 {?} 7352897536.00000 875974656.00000 1 {?} 0 8 {?} 8.787 0.050 0.050 ? 0.000 {?} {?} 2.748 0.050 0.050 ? 0.000 {?} 9529927680.00000 1135564800.00000 1 {?} 0 9 {?} 8.788 0.050 0.050 ? 0.000 {?} {?} 2.685 0.050 0.050 ? 0.000 {?} 9121388544.00000 1067315200.00000 1 {?} 0 10 {?} 8.302 0.050 0.050 ? 0.000 {?} {?} 4.469 0.050 0.050 ? 0.000 {?} 18930444288.00000 2350802944.00000 1 {?} 0 11 {?} 8.497 0.050 0.050 ? 0.000 {?} {?} 4.263 0.050 0.050 ? 0.000 {?} 18609444864.00000 2248169472.00000 1 {?} 0 12 {?} 8.434 0.050 0.050 ? 0.000 {?} {?} 4.171 0.050 0.050 ? 0.000 {?} 8125833216.00000 987355136.00000 1 {?} 0 13 {?} 8.466 0.050 0.050 ? 0.000 {?} {?} 4.138 0.050 0.050 ? 0.000 {?} 25970948096.00000 3105519616.00000 1 {?} 0 14 {?} 8.433 0.050 0.050 ? 0.000 {?} {?} 4.132 0.050 0.050 ? 0.000 {?} 24878616576.00000 2979141632.00000 1 {?} 0 15 {?} 8.497 0.050 0.050 ? 0.000 {?} {?} 4.374 0.050 0.050 ? 0.000 {?} 10677127168.00000 1302638592.00000 1 {?} 0 16 {?} 8.497 0.050 0.050 ? 0.000 {?} {?} 3.302 0.050 0.050 ? 0.000 {?} 10157903872.00000 1179236352.00000 1 {?} 0 17 {?} 8.499 0.050 0.050 ? 0.000 {?} {?} 3.231 0.050 0.050 ? 0.000 {?} 7160389632.00000 848531456.00000 1 {?} 0 18 {1.HT#} 8.303 0.050 0.050 ? 0.000 {?} {1.HB2} 2.160 0.050 0.050 ? 0.000 {?} 48554270720.00000 6016317440.00000 1 {?} 0 20 {?} 7.613 0.050 0.050 ? 0.000 {?} {?} 3.705 0.050 0.050 ? 0.000 {?} 17208014848.00000 2096281600.00000 1 {?} 0 21 {?} 7.613 0.050 0.050 ? 0.000 {?} {?} 2.158 0.050 0.050 ? 0.000 {?} 25976772608.00000 3101917184.00000 1 {?} 0 22 {3.HN} 7.613 0.050 0.050 ? 0.000 {?} {3.HG1#} 1.011 0.050 0.050 ? 0.000 {?} 27835629568.00000 3389143040.00000 1 {?} 0 23 {?} 7.613 0.050 0.050 ? 0.000 {?} {?} 0.936 0.050 0.050 ? 0.000 {?} 7832514560.00000 952401920.00000 1 {?} 0 25 {?} 2.160 0.050 0.050 ? 0.000 {?} {?} 4.468 0.050 0.050 ? 0.000 {?} 19255771136.00000 2350303232.00000 1 {?} 0 26 {?} 2.118 0.050 0.050 ? 0.000 {?} {?} 4.463 0.050 0.050 ? 0.000 {?} 8544272384.00000 1008367616.00000 1 {?} 0 34 {?} 2.106 0.050 0.050 ? 0.000 {?} {?} 2.706 0.050 0.050 ? 0.000 {?} 3867531264.00000 407173120.00000 1 {?} 0 35 {?} 2.147 0.050 0.050 ? 0.000 {?} {?} 2.707 0.050 0.050 ? 0.000 {?} 6773862400.00000 750307328.00000 1 {?} 0 36 {?} 2.147 0.050 0.050 ? 0.000 {?} {?} 2.644 0.050 0.050 ? 0.000 {?} 11695720448.00000 1357604864.00000 1 {?} 0 37 {?} 2.106 0.050 0.050 ? 0.000 {?} {?} 2.646 0.050 0.050 ? 0.000 {?} 9562845184.00000 1116047360.00000 1 {?} 0 38 {?} 2.742 0.050 0.050 ? 0.000 {?} {?} 4.377 0.050 0.050 ? 0.000 {?} 31035936768.00000 3804573696.00000 1 {?} 0 39 {?} 2.688 0.050 0.050 ? 0.000 {?} {?} 4.377 0.050 0.050 ? 0.000 {?} 28988542976.00000 3507836928.00000 1 {?} 0 40 {?} 3.699 0.050 0.050 ? 0.000 {?} {?} 2.167 0.050 0.050 ? 0.000 {?} 16180471808.00000 1833801728.00000 1 {?} 0 41 {?} 3.701 0.050 0.050 ? 0.000 {?} {?} 1.008 0.050 0.050 ? 0.000 {?} 54343895040.00000 6290364416.00000 1 {?} 0 42 {?} 3.701 0.050 0.050 ? 0.000 {?} {?} 0.936 0.050 0.050 ? 0.000 {?} 19259791360.00000 2238631936.00000 1 {?} 0 43 {?} 2.155 0.050 0.050 ? 0.000 {?} {?} 1.011 0.050 0.050 ? 0.000 {?} 45440253952.00000 5464367104.00000 1 {?} 0 44 {?} 2.159 0.050 0.050 ? 0.000 {?} {?} 0.934 0.050 0.050 ? 0.000 {?} 22339377152.00000 2620520448.00000 1 {?} 0 45 {?} 7.952 0.050 0.050 ? 0.000 {?} {?} 4.370 0.050 0.050 ? 0.000 {?} 19041994752.00000 2281263104.00000 1 {?} 0 46 {?} 7.951 0.050 0.050 ? 0.000 {?} {?} 3.301 0.050 0.050 ? 0.000 {?} 19066271744.00000 2246010880.00000 1 {?} 0 47 {?} 7.952 0.050 0.050 ? 0.000 {?} {?} 3.224 0.050 0.050 ? 0.000 {?} 20960225280.00000 2492049408.00000 1 {?} 0 49 {?} 3.306 0.050 0.050 ? 0.000 {?} {?} 4.370 0.050 0.050 ? 0.000 {?} 23177455616.00000 2895106048.00000 1 {?} 0 52 {?} 3.223 0.050 0.050 ? 0.000 {?} {?} 4.370 0.050 0.050 ? 0.000 {?} 11910412288.00000 1340119040.00000 1 {?} 0 53 {?} 3.295 0.050 0.050 ? 0.000 {?} {?} 3.222 0.050 0.050 ? 0.000 {?} 56316289024.00000 6192410624.00000 1 {?} 0 54 {?} 8.496 0.050 0.050 ? 0.000 {?} {?} 2.277 0.050 0.050 ? 0.000 {?} 15226679296.00000 1782882304.00000 1 {?} 0 55 {?} 8.495 0.050 0.050 ? 0.000 {?} {?} 2.145 0.050 0.050 ? 0.000 {?} 10228373504.00000 1210343424.00000 1 {?} 0 58 {?} 2.748 0.050 0.050 ? 0.000 {?} {?} 2.279 0.050 0.050 ? 0.000 {?} 7354798080.00000 831010816.00000 1 {?} 0 59 {?} 2.831 0.050 0.050 ? 0.000 {?} {?} 2.278 0.050 0.050 ? 0.000 {?} 8657887232.00000 1001758720.00000 1 {?} 0 60 {?} 2.826 0.050 0.050 ? 0.000 {?} {?} 2.140 0.050 0.050 ? 0.000 {?} 10203525120.00000 1149108224.00000 1 {?} 0 61 {?} 2.749 0.050 0.050 ? 0.000 {?} {?} 2.137 0.050 0.050 ? 0.000 {?} 9977829376.00000 1149419520.00000 1 {?} 0 63 {?} 8.496 0.050 0.050 ? 0.000 {?} {?} 2.751 0.050 0.050 ? 0.000 {?} 8015812608.00000 932773888.00000 1 {?} 0 64 {?} 2.827 0.050 0.050 ? 0.000 {?} {?} 4.262 0.050 0.050 ? 0.000 {?} 5156055040.00000 614844416.00000 1 {?} 0 65 {?} 2.751 0.050 0.050 ? 0.000 {?} {?} 4.261 0.050 0.050 ? 0.000 {?} 5390389248.00000 635248640.00000 1 {?} 0 66 {?} 2.276 0.050 0.050 ? 0.000 {?} {?} 4.263 0.050 0.050 ? 0.000 {?} 12478699520.00000 1445011456.00000 1 {?} 0 67 {?} 2.147 0.050 0.050 ? 0.000 {?} {?} 4.261 0.050 0.050 ? 0.000 {?} 10771136512.00000 1238050816.00000 1 {?} 0 68 {?} 8.196 0.050 0.050 ? 0.000 {?} {?} 4.102 0.050 0.050 ? 0.000 {?} 22132162560.00000 2624526336.00000 1 {?} 0 69 {?} 8.195 0.050 0.050 ? 0.000 {?} {?} 1.973 0.050 0.050 ? 0.000 {?} 30566184960.00000 3430789120.00000 1 {?} 0 70 {?} 8.192 0.050 0.050 ? 0.000 {?} {?} 1.720 0.050 0.050 ? 0.000 {?} 3225763840.00000 372398080.00000 1 {?} 0 72 {?} 8.193 0.050 0.050 ? 0.000 {?} {?} 1.488 0.050 0.050 ? 0.000 {?} 5457674240.00000 583538688.00000 1 {?} 0 74 {?} 4.110 0.050 0.050 ? 0.000 {?} {?} 1.995 0.050 0.050 ? 0.000 {?} 7604029440.00000 885356544.00000 1 {?} 0 75 {?} 4.105 0.050 0.050 ? 0.000 {?} {?} 1.951 0.050 0.050 ? 0.000 {?} 6325940224.00000 756140032.00000 1 {?} 0 80 {?} 2.988 0.050 0.050 ? 0.000 {?} {?} 1.700 0.050 0.050 ? 0.000 {?} 4608583680.00000 537106432.00000 1 {?} 0 81 {?} 8.224 0.050 0.050 ? 0.000 {?} {?} 3.906 0.050 0.050 ? 0.000 {?} 21015171072.00000 2441646080.00000 1 {?} 0 83 {?} 8.082 0.050 0.050 ? 0.000 {?} {?} 4.016 0.050 0.050 ? 0.000 {?} 26018996224.00000 3050919936.00000 1 {?} 0 84 {?} 8.079 0.050 0.050 ? 0.000 {?} {?} 4.048 0.050 0.050 ? 0.000 {?} 23225090048.00000 2722656256.00000 1 {?} 0 85 {?} 8.079 0.050 0.050 ? 0.000 {?} {?} 4.104 0.050 0.050 ? 0.000 {?} 20572727296.00000 2441080832.00000 1 {?} 0 86 {?} 8.078 0.050 0.050 ? 0.000 {?} {?} 4.199 0.050 0.050 ? 0.000 {?} 25179523072.00000 3030099968.00000 1 {?} 0 87 {?} 4.197 0.050 0.050 ? 0.000 {?} {?} 4.051 0.050 0.050 ? 0.000 {?} 12335005696.00000 1494288384.00000 1 {?} 0 88 {?} 4.195 0.050 0.050 ? 0.000 {?} {?} 4.101 0.050 0.050 ? 0.000 {?} 15115722752.00000 1802858496.00000 1 {?} 0 89 {9.HB2} 4.102 0.050 0.050 ? 0.000 {?} {9.HB1} 4.050 0.050 0.050 ? 0.000 {?} 38795497472.00000 4533340160.00000 1 {?} 0 90 {?} 8.031 0.050 0.050 ? 0.000 {?} {?} 3.973 0.050 0.050 ? 0.000 {?} 49913960448.00000 5913307136.00000 1 {?} 0 91 {?} 8.198 0.050 0.050 ? 0.000 {?} {?} 4.144 0.050 0.050 ? 0.000 {?} 23435905024.00000 2757982208.00000 1 {?} 0 92 {?} 8.196 0.050 0.050 ? 0.000 {?} {?} 1.986 0.050 0.050 ? 0.000 {?} 45747556352.00000 5312444416.00000 1 {?} 0 93 {?} 8.197 0.050 0.050 ? 0.000 {?} {?} 0.871 0.050 0.050 ? 0.000 {?} 8933146624.00000 1084174336.00000 1 {?} 0 94 {?} 8.194 0.050 0.050 ? 0.000 {?} {?} 1.628 0.050 0.050 ? 0.000 {?} 41450782720.00000 4828278784.00000 1 {?} 0 95 {?} 4.144 0.050 0.050 ? 0.000 {?} {?} 0.867 0.050 0.050 ? 0.000 {?} 6462683136.00000 793860096.00000 1 {?} 0 97 {?} 4.144 0.050 0.050 ? 0.000 {?} {?} 1.626 0.050 0.050 ? 0.000 {?} 5978079232.00000 688332800.00000 1 {?} 0 98 {?} 1.625 0.050 0.050 ? 0.000 {?} {?} 0.871 0.050 0.050 ? 0.000 {?} 51478749184.00000 6016847872.00000 1 {?} 0 99 {?} 7.886 0.050 0.050 ? 0.000 {?} {?} 4.258 0.050 0.050 ? 0.000 {?} 18187067392.00000 2150041600.00000 1 {?} 0 100 {?} 7.885 0.050 0.050 ? 0.000 {?} {?} 1.996 0.050 0.050 ? 0.000 {?} 30609549312.00000 3567800320.00000 1 {?} 0 102 {?} 7.884 0.050 0.050 ? 0.000 {?} {?} 1.592 0.050 0.050 ? 0.000 {?} 13129392128.00000 1512976384.00000 1 {?} 0 104 {?} 8.122 0.050 0.050 ? 0.000 {?} {?} 4.214 0.050 0.050 ? 0.000 {?} 23518621696.00000 2768424960.00000 1 {?} 0 105 {?} 8.121 0.050 0.050 ? 0.000 {?} {?} 1.555 0.050 0.050 ? 0.000 {?} 55650588672.00000 6680950784.00000 1 {?} 0 106 {?} 4.211 0.050 0.050 ? 0.000 {?} {?} 1.552 0.050 0.050 ? 0.000 {?} 8070584320.00000 923154432.00000 1 {?} 0 107 {?} 8.194 0.050 0.050 ? 0.000 {?} {?} 4.051 0.050 0.050 ? 0.000 {?} 21661071360.00000 2588803072.00000 1 {?} 0 108 {?} 8.196 0.050 0.050 ? 0.000 {?} {?} 1.711 0.050 0.050 ? 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0.000 {?} {?} 1.199 0.050 0.050 ? 0.000 {?} 8803284992.00000 1138081792.00000 1 {?} 0 269 {?} 2.080 0.050 0.050 ? 0.000 {?} {?} 1.322 0.050 0.050 ? 0.000 {?} 15988551680.00000 2081026048.00000 1 {?} 0 270 {?} 2.644 0.050 0.050 ? 0.000 {?} {?} 2.114 0.050 0.050 ? 0.000 {?} 9633529856.00000 1154271232.00000 1 {?} 0 271 {?} 2.649 0.050 0.050 ? 0.000 {?} {?} 2.163 0.050 0.050 ? 0.000 {?} 8394731520.00000 950906880.00000 1 {?} 0 272 {?} 2.483 0.050 0.050 ? 0.000 {?} {?} 2.133 0.050 0.050 ? 0.000 {?} 9593882624.00000 1170937856.00000 1 {?} 0 273 {?} 2.528 0.050 0.050 ? 0.000 {?} {?} 2.133 0.050 0.050 ? 0.000 {?} 7953879040.00000 940226560.00000 1 {?} 0 274 {?} 2.532 0.050 0.050 ? 0.000 {?} {?} 2.181 0.050 0.050 ? 0.000 {?} 8141742080.00000 919451648.00000 1 {?} 0 275 {?} 2.529 0.050 0.050 ? 0.000 {?} {?} 2.260 0.050 0.050 ? 0.000 {?} 16190402560.00000 1846265856.00000 1 {?} 0 276 {?} 2.530 0.050 0.050 ? 0.000 {?} {?} 2.338 0.050 0.050 ? 0.000 {?} 36702728192.00000 4085137408.00000 1 {?} 0 277 {?} 2.449 0.050 0.050 ? 0.000 {?} {?} 2.136 0.050 0.050 ? 0.000 {?} 6863634432.00000 811495424.00000 1 {?} 0 278 {?} 2.944 0.050 0.050 ? 0.000 {?} {?} 1.723 0.050 0.050 ? 0.000 {?} 25040619520.00000 2943535104.00000 1 {?} 0 279 {?} 2.987 0.050 0.050 ? 0.000 {?} {?} 1.743 0.050 0.050 ? 0.000 {?} 39655999488.00000 4705071104.00000 1 {?} 0 280 {?} 2.999 0.050 0.050 ? 0.000 {?} {?} 1.587 0.050 0.050 ? 0.000 {?} 9339604992.00000 1063124992.00000 1 {?} 0 281 {?} 2.970 0.050 0.050 ? 0.000 {?} {?} 1.631 0.050 0.050 ? 0.000 {?} 3699439616.00000 383784960.00000 1 {?} 0 282 {?} 1.990 0.050 0.050 ? 0.000 {?} {?} 1.506 0.050 0.050 ? 0.000 {?} 24968884224.00000 2865436672.00000 1 {?} 0 283 {?} 1.997 0.050 0.050 ? 0.000 {?} {?} 1.751 0.050 0.050 ? 0.000 {?} 24985733120.00000 2811215872.00000 1 {?} 0 284 {?} 1.993 0.050 0.050 ? 0.000 {?} {?} 1.603 0.050 0.050 ? 0.000 {?} 41010737152.00000 4620435456.00000 1 {?} 0 285 {?} 1.559 0.050 0.050 ? 0.000 {?} {?} 1.109 0.050 0.050 ? 0.000 {?} 15393855488.00000 1824669696.00000 1 {?} 0 286 {?} 1.594 0.050 0.050 ? 0.000 {?} {?} 1.102 0.050 0.050 ? 0.000 {?} 10743349248.00000 1275019264.00000 1 {?} 0 287 {?} 1.590 0.050 0.050 ? 0.000 {?} {?} 1.013 0.050 0.050 ? 0.000 {?} 18245130240.00000 2160703488.00000 1 {?} 0 288 {?} 1.549 0.050 0.050 ? 0.000 {?} {?} 1.013 0.050 0.050 ? 0.000 {?} 9342130176.00000 1091387392.00000 1 {?} 0 289 {?} 1.564 0.050 0.050 ? 0.000 {?} {?} 0.864 0.050 0.050 ? 0.000 {?} 13117777920.00000 1519298560.00000 1 {?} 0 290 {?} 1.113 0.050 0.050 ? 0.000 {?} {?} 1.010 0.050 0.050 ? 0.000 {?} 155784640512.00000 18205642752.00000 1 {?} 0 291 {?} 0.992 0.050 0.050 ? 0.000 {?} {?} 0.879 0.050 0.050 ? 0.000 {?} 11111593984.00000 1239078912.00000 1 {?} 0 292 {?} 2.824 0.050 0.050 ? 0.000 {?} {?} 2.754 0.050 0.050 ? 0.000 {?} 74208169984.00000 8561168384.00000 1 {?} 0 293 {?} 2.751 0.050 0.050 ? 0.000 {?} {?} 2.677 0.050 0.050 ? 0.000 {?} 101482547200.00000 11559968768.00000 1 {?} 0 294 {?} 2.398 0.050 0.050 ? 0.000 {?} {?} 2.191 0.050 0.050 ? 0.000 {?} 40025559040.00000 4499646464.00000 1 {?} 0 295 {?} 2.402 0.050 0.050 ? 0.000 {?} {?} 2.225 0.050 0.050 ? 0.000 {?} 29751531520.00000 3374923776.00000 1 {?} 0 296 {?} 2.464 0.050 0.050 ? 0.000 {?} {?} 2.267 0.050 0.050 ? 0.000 {?} 19564615680.00000 2337615872.00000 1 {?} 0 297 {?} 8.085 0.050 0.050 ? 0.000 {?} {?} 1.554 0.050 0.050 ? 0.000 {?} 9255038976.00000 1089318912.00000 1 {?} 0 298 {?} 3.835 0.050 0.050 ? 0.000 {?} {?} 3.835 0.050 0.050 ? 0.000 {?} 238944002048.00000 28207040512.00000 1 {?} 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 2 'not observed' 10.9639 ppm . . . 5.417 . 2 34800 1 2 . . H 1 H 1 'not observed' 10.9639 ppm . . . 5.417 . 1 34800 1 stop_ save_