data_34846 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34846 _Entry.Title ; Conformations of macrocyclic peptides sampled by NMR: models for cell-permeability. Chemical shift assignments of Cyclosporin A in apolar solvents ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-08-16 _Entry.Accession_date 2023-08-16 _Entry.Last_release_date 2023-11-15 _Entry.Original_release_date 2023-11-15 _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. Ruedisser S. H. . . 34846 2 E. Matabaro E. . . . 34846 3 L. Sonderegger L. . . . 34846 4 P. Guentert P. . . . 34846 5 M. Kuenzler M. . . . 34846 6 A. Gossert A. D. . . 34846 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID IMMUNOSUPPRESSANT . 34846 'cyclic peptide immunosuppressant NMR exact NOEs cell-permeability' . 34846 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34846 spectral_peak_list 1 34846 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 102 34846 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2024-02-12 2023-08-16 update BMRB 'update entry citation' 34846 1 . . 2023-11-22 2023-08-16 original author 'original release' 34846 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8Q7J 'BMRB Entry Tracking System' 34846 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34846 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38062770 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 145 _Citation.Journal_issue 50 _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 27601 _Citation.Page_last 27615 _Citation.Year 2023 _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 S. Ruedisser S. H. . . 34846 1 2 E. Matabaro E. . . . 34846 1 3 L. Sonderegger L. . . . 34846 1 4 P. Guentert P. . . . 34846 1 5 M. Kuenzler M. . . . 34846 1 6 A. Gossert A. D. . . 34846 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34846 _Assembly.ID 1 _Assembly.Name 'CYCLOSPORIN A' _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 Z yes . . . . . . 34846 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34846 _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 Z _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXVXAXXXX ; _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1220.625 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Immunosuppressant Cyclic peptide.' _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 . BMT . 34846 1 2 . ABA . 34846 1 3 . SAR . 34846 1 4 . MLE . 34846 1 5 . VAL . 34846 1 6 . MLE . 34846 1 7 . ALA . 34846 1 8 . DAL . 34846 1 9 . MLE . 34846 1 10 . MLE . 34846 1 11 . MVA . 34846 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 . BMT 1 1 34846 1 . ABA 2 2 34846 1 . SAR 3 3 34846 1 . MLE 4 4 34846 1 . VAL 5 5 34846 1 . MLE 6 6 34846 1 . ALA 7 7 34846 1 . DAL 8 8 34846 1 . MLE 9 9 34846 1 . MLE 10 10 34846 1 . MVA 11 11 34846 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 34846 _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 . 29910 organism . 'Tolypocladium inflatum' 'Tolypocladium inflatum' . . Eukaryota Fungi Tolypocladium inflatum . . . . . . . . . . . . . 34846 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 34846 _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 . . . . . . . . . . . . . . . . . . 34846 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ABA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABA _Chem_comp.Entry_ID 34846 _Chem_comp.ID ABA _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ABA _Chem_comp.PDB_code ABA _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 A _Chem_comp.Three_letter_code ABA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/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 ALA _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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1CWC _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 CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 34846 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34846 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 34846 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.385 34846 ABA InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 34846 ABA O=C(O)C(N)CC SMILES ACDLabs 12.01 34846 ABA QWCKQJZIFLGMSD-VKHMYHEASA-N InChIKey InChI 1.03 34846 ABA 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-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34846 ABA '(2S)-2-azanylbutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34846 ABA 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 . . . . 8.872 . 35.101 . 18.829 . -0.644 1.545 0.393 1 . 34846 ABA CA CA CA CA . C . . S 0 . . . 1 N N . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 34846 ABA C C C C . C . . N 0 . . . 1 N N . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 34846 ABA O O O O . O . . N 0 . . . 1 N N . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 34846 ABA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 34846 ABA CG CG CG CG . C . . N 0 . . . 1 N N . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 34846 ABA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 34846 ABA H H H H . H . . N 0 . . . 1 N N . . . . 8.470 . 34.586 . 19.586 . -0.517 1.922 -0.535 8 . 34846 ABA HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N Y . . . . 8.228 . 35.802 . 18.523 . -1.586 1.699 0.720 9 . 34846 ABA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 9.905 . 36.420 . 20.114 . -0.445 -0.263 1.443 10 . 34846 ABA HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . 11.421 . 34.083 . 18.859 . -1.122 -0.213 -1.531 11 . 34846 ABA HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . 11.968 . 35.154 . 20.194 . -0.887 -1.695 -0.574 12 . 34846 ABA HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 N N . . . . 11.284 . 32.945 . 21.037 . -2.729 -1.010 0.938 13 . 34846 ABA HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 N N . . . . 10.199 . 34.237 . 21.654 . -2.964 0.472 -0.020 14 . 34846 ABA HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 N N . . . . 9.652 . 33.167 . 20.319 . -3.292 -1.119 -0.747 15 . 34846 ABA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 34846 ABA 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 . 34846 ABA 2 . SING N H N N 2 . 34846 ABA 3 . SING N HN2 N N 3 . 34846 ABA 4 . SING CA C N N 4 . 34846 ABA 5 . SING CA CB N N 5 . 34846 ABA 6 . SING CA HA N N 6 . 34846 ABA 7 . DOUB C O N N 7 . 34846 ABA 8 . SING C OXT N N 8 . 34846 ABA 9 . SING CB CG N N 9 . 34846 ABA 10 . SING CB HB3 N N 10 . 34846 ABA 11 . SING CB HB2 N N 11 . 34846 ABA 12 . SING CG HG1 N N 12 . 34846 ABA 13 . SING CG HG3 N N 13 . 34846 ABA 14 . SING CG HG2 N N 14 . 34846 ABA 15 . SING OXT HXT N N 15 . 34846 ABA stop_ save_ save_chem_comp_BMT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BMT _Chem_comp.Entry_ID 34846 _Chem_comp.ID BMT _Chem_comp.Provenance PDB _Chem_comp.Name 4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code BMT _Chem_comp.PDB_code BMT _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 T _Chem_comp.Three_letter_code BMT _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 14 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/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 THR _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 'C10 H19 N O3' _Chem_comp.Formula_weight 201.263 _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 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 AHQFCPOIMVMDEZ-UNISNWAASA-N InChIKey InChI 1.03 34846 BMT C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)NC)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 34846 BMT CC=CCC(C)C(C(C(=O)O)NC)O SMILES 'OpenEye OEToolkits' 1.7.2 34846 BMT CN[C@@H]([C@H](O)[C@H](C)C\C=C\C)C(O)=O SMILES_CANONICAL CACTVS 3.370 34846 BMT CN[CH]([CH](O)[CH](C)CC=CC)C(O)=O SMILES CACTVS 3.370 34846 BMT InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1 InChI InChI 1.03 34846 BMT O=C(O)C(NC)C(O)C(C/C=C/C)C SMILES ACDLabs 12.01 34846 BMT 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 '(E,2S,3R,4R)-4-methyl-2-(methylamino)-3-oxidanyl-oct-6-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 34846 BMT '4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34846 BMT 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 . . . . 46.842 . 99.162 . 34.055 . 1.446 -1.413 0.587 1 . 34846 BMT CN CN CN CN . C . . N 0 . . . 1 N N . . . . 48.254 . 98.801 . 33.654 . 2.084 -2.612 0.026 2 . 34846 BMT CA CA CA CA . C . . S 0 . . . 1 N N . . . . 45.931 . 99.798 . 33.106 . 1.606 -0.263 -0.312 3 . 34846 BMT C C C C . C . . N 0 . . . 1 N N . . . . 45.548 . 98.859 . 31.966 . 2.908 0.433 -0.011 4 . 34846 BMT O O O O . O . . N 0 . . . 1 N N . . . . 44.548 . 99.334 . 31.222 . 3.630 0.013 0.863 5 . 34846 BMT OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 46.059 . 97.723 . 31.819 . 3.267 1.519 -0.714 6 . 34846 BMT CB CB CB CB . C . . R 0 . . . 1 N N . . . . 46.523 . 101.132 . 32.536 . 0.446 0.713 -0.102 7 . 34846 BMT OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 N N . . . . 47.663 . 100.878 . 31.709 . 0.433 1.152 1.257 8 . 34846 BMT CG2 CG2 CG2 CG2 . C . . R 0 . . . 1 N N . . . . 46.884 . 102.155 . 33.653 . -0.875 0.012 -0.425 9 . 34846 BMT CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 45.787 . 102.313 . 34.735 . -0.896 -0.380 -1.904 10 . 34846 BMT CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 47.427 . 103.519 . 33.194 . -2.040 0.959 -0.131 11 . 34846 BMT CE CE CE CE . C . . N 0 . . . 1 N N . . . . 46.401 . 104.454 . 32.554 . -3.343 0.229 -0.331 12 . 34846 BMT CZ CZ CZ CZ . C . . N 0 . . . 1 N N . . . . 46.295 . 104.555 . 31.137 . -4.226 0.188 0.636 13 . 34846 BMT CH CH CH CH . C . . N 0 . . . 1 N N . . . . 45.302 . 105.515 . 30.500 . -5.529 -0.542 0.436 14 . 34846 BMT H H H HN . H . . N 0 . . . 1 N N . . . . 46.405 . 98.302 . 34.318 . 0.472 -1.583 0.788 15 . 34846 BMT HN1 HN1 HN1 HCN1 . H . . N 0 . . . 1 N N . . . . 48.770 . 98.336 . 34.507 . 1.951 -3.449 0.712 16 . 34846 BMT HN2 HN2 HN2 HCN2 . H . . N 0 . . . 1 N N . . . . 48.226 . 98.094 . 32.812 . 1.626 -2.852 -0.933 17 . 34846 BMT HN3 HN3 HN3 HCN3 . H . . N 0 . . . 1 N N . . . . 48.793 . 99.711 . 33.352 . 3.148 -2.425 -0.116 18 . 34846 BMT HA HA HA HA . H . . N 0 . . . 1 N N . . . . 45.017 . 100.041 . 33.668 . 1.609 -0.607 -1.346 19 . 34846 BMT HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 45.624 . 97.270 . 31.106 . 4.112 1.931 -0.484 20 . 34846 BMT HB HB HB HB . H . . N 0 . . . 1 N N . . . . 45.730 . 101.585 . 31.923 . 0.571 1.573 -0.761 21 . 34846 BMT HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 N N . . . . 48.003 . 101.700 . 31.376 . 0.325 0.438 1.900 22 . 34846 BMT HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 N N . . . . 47.751 . 101.665 . 34.121 . -0.970 -0.883 0.190 23 . 34846 BMT HD11 HD11 HD11 HD11 . H . . N 0 . . . 0 N N . . . . 46.114 . 103.048 . 35.485 . -0.801 0.515 -2.518 24 . 34846 BMT HD12 HD12 HD12 HD12 . H . . N 0 . . . 0 N N . . . . 44.855 . 102.659 . 34.264 . -0.067 -1.055 -2.113 25 . 34846 BMT HD13 HD13 HD13 HD13 . H . . N 0 . . . 0 N N . . . . 45.613 . 101.343 . 35.224 . -1.838 -0.880 -2.133 26 . 34846 BMT HD22 HD22 HD22 HD21 . H . . N 0 . . . 0 N N . . . . 47.832 . 104.029 . 34.080 . -1.973 1.308 0.899 27 . 34846 BMT HD23 HD23 HD23 HD22 . H . . N 0 . . . 0 N N . . . . 48.212 . 103.328 . 32.448 . -1.994 1.812 -0.808 28 . 34846 BMT HE HE HE HE . H . . N 0 . . . 1 N N . . . . 45.750 . 105.044 . 33.182 . -3.550 -0.259 -1.272 29 . 34846 BMT HZ HZ HZ HZ . H . . N 0 . . . 1 N N . . . . 46.926 . 103.944 . 30.509 . -4.019 0.676 1.577 30 . 34846 BMT HH1 HH1 HH1 HH1 . H . . N 0 . . . 1 N N . . . . 45.374 . 105.444 . 29.405 . -6.129 -0.468 1.343 31 . 34846 BMT HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 N N . . . . 44.282 . 105.252 . 30.818 . -6.072 -0.095 -0.396 32 . 34846 BMT HH3 HH3 HH3 HH3 . H . . N 0 . . . 1 N N . . . . 45.531 . 106.543 . 30.817 . -5.328 -1.591 0.218 33 . 34846 BMT 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 CN N N 1 . 34846 BMT 2 . SING N CA N N 2 . 34846 BMT 3 . SING N H N N 3 . 34846 BMT 4 . SING CN HN1 N N 4 . 34846 BMT 5 . SING CN HN2 N N 5 . 34846 BMT 6 . SING CN HN3 N N 6 . 34846 BMT 7 . SING CA C N N 7 . 34846 BMT 8 . SING CA CB N N 8 . 34846 BMT 9 . SING CA HA N N 9 . 34846 BMT 10 . DOUB C O N N 10 . 34846 BMT 11 . SING C OXT N N 11 . 34846 BMT 12 . SING OXT HXT N N 12 . 34846 BMT 13 . SING CB OG1 N N 13 . 34846 BMT 14 . SING CB CG2 N N 14 . 34846 BMT 15 . SING CB HB N N 15 . 34846 BMT 16 . SING OG1 HG1 N N 16 . 34846 BMT 17 . SING CG2 CD1 N N 17 . 34846 BMT 18 . SING CG2 CD2 N N 18 . 34846 BMT 19 . SING CG2 HG2 N N 19 . 34846 BMT 20 . SING CD1 HD11 N N 20 . 34846 BMT 21 . SING CD1 HD12 N N 21 . 34846 BMT 22 . SING CD1 HD13 N N 22 . 34846 BMT 23 . SING CD2 CE N N 23 . 34846 BMT 24 . SING CD2 HD22 N N 24 . 34846 BMT 25 . SING CD2 HD23 N N 25 . 34846 BMT 26 . DOUB CE CZ N E 26 . 34846 BMT 27 . SING CE HE N N 27 . 34846 BMT 28 . SING CZ CH N N 28 . 34846 BMT 29 . SING CZ HZ N N 29 . 34846 BMT 30 . SING CH HH1 N N 30 . 34846 BMT 31 . SING CH HH2 N N 31 . 34846 BMT 32 . SING CH HH3 N N 32 . 34846 BMT stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 34846 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _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 A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/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 . _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 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _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 CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34846 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34846 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34846 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 34846 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 34846 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 34846 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 34846 DAL 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 '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34846 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 34846 DAL 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 . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 34846 DAL CA CA CA CA . C . . R 0 . . . 1 N N . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 34846 DAL CB CB CB CB . C . . N 0 . . . 1 N N . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 34846 DAL C C C C . C . . N 0 . . . 1 N N . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 34846 DAL O O O O . O . . N 0 . . . 1 N N . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 34846 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 34846 DAL H H H H . H . . N 0 . . . 1 N N . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 34846 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 34846 DAL HA HA HA HA . H . . N 0 . . . 1 N N . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 34846 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 34846 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 34846 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 N N . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 34846 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 34846 DAL 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 . 34846 DAL 2 . SING N H N N 2 . 34846 DAL 3 . SING N H2 N N 3 . 34846 DAL 4 . SING CA CB N N 4 . 34846 DAL 5 . SING CA C N N 5 . 34846 DAL 6 . SING CA HA N N 6 . 34846 DAL 7 . SING CB HB1 N N 7 . 34846 DAL 8 . SING CB HB2 N N 8 . 34846 DAL 9 . SING CB HB3 N N 9 . 34846 DAL 10 . DOUB C O N N 10 . 34846 DAL 11 . SING C OXT N N 11 . 34846 DAL 12 . SING OXT HXT N N 12 . 34846 DAL stop_ save_ save_chem_comp_MLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MLE _Chem_comp.Entry_ID 34846 _Chem_comp.ID MLE _Chem_comp.Provenance PDB _Chem_comp.Name N-METHYLLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MLE _Chem_comp.PDB_code MLE _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 L _Chem_comp.Three_letter_code MLE _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/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 LEU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H15 N O2' _Chem_comp.Formula_weight 145.199 _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 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 CC(C)CC(C(=O)O)NC SMILES 'OpenEye OEToolkits' 1.7.0 34846 MLE CC(C)C[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34846 MLE CN[C@@H](CC(C)C)C(O)=O SMILES_CANONICAL CACTVS 3.370 34846 MLE CN[CH](CC(C)C)C(O)=O SMILES CACTVS 3.370 34846 MLE InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1 InChI InChI 1.03 34846 MLE O=C(O)C(NC)CC(C)C SMILES ACDLabs 12.01 34846 MLE XJODGRWDFZVTKW-LURJTMIESA-N InChIKey InChI 1.03 34846 MLE 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)-4-methyl-2-(methylamino)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34846 MLE N-methyl-L-leucine 'SYSTEMATIC NAME' ACDLabs 12.01 34846 MLE 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 . . . . 51.861 . 48.436 . 17.324 . -0.519 -1.417 -0.519 1 . 34846 MLE CN CN CN CN . C . . N 0 . . . 1 N N . . . . 50.979 . 48.816 . 16.164 . -1.155 -2.413 0.354 2 . 34846 MLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 52.977 . 47.516 . 17.110 . -0.394 -0.122 0.163 3 . 34846 MLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 52.370 . 46.213 . 16.570 . 0.777 0.659 -0.436 4 . 34846 MLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 51.273 . 45.532 . 17.410 . 2.086 -0.071 -0.132 5 . 34846 MLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 50.705 . 44.360 . 16.658 . 3.241 0.631 -0.850 6 . 34846 MLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 51.839 . 45.133 . 18.760 . 2.340 -0.058 1.376 7 . 34846 MLE C C C C . C . . N 0 . . . 1 N N . . . . 54.055 . 48.096 . 16.204 . -1.667 0.665 -0.014 8 . 34846 MLE O O O O . O . . N 0 . . . 1 N N . . . . 53.968 . 49.218 . 15.705 . -2.364 0.475 -0.982 9 . 34846 MLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 55.144 . 47.362 . 15.998 . -2.025 1.577 0.903 10 . 34846 MLE H H H HN . H . . N 0 . . . 1 N Y . . . . 52.262 . 49.288 . 17.662 . 0.378 -1.742 -0.845 11 . 34846 MLE HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 50.198 . 49.510 . 16.508 . -0.510 -2.609 1.211 12 . 34846 MLE HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 51.586 . 49.303 . 15.386 . -2.115 -2.032 0.701 13 . 34846 MLE HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 50.509 . 47.912 . 15.750 . -1.311 -3.337 -0.203 14 . 34846 MLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 53.509 . 47.325 . 18.054 . -0.214 -0.287 1.226 15 . 34846 MLE HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 51.922 . 46.451 . 15.594 . 0.647 0.737 -1.516 16 . 34846 MLE HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 53.195 . 45.491 . 16.479 . 0.808 1.658 -0.001 17 . 34846 MLE HG HG HG HG . H . . N 0 . . . 1 N N . . . . 50.446 . 46.234 . 17.592 . 2.017 -1.102 -0.480 18 . 34846 MLE HD11 HD11 HD11 HD11 . H . . N 0 . . . 0 N N . . . . 49.923 . 43.879 . 17.264 . 4.160 0.065 -0.700 19 . 34846 MLE HD12 HD12 HD12 HD12 . H . . N 0 . . . 0 N N . . . . 50.271 . 44.709 . 15.709 . 3.022 0.694 -1.916 20 . 34846 MLE HD13 HD13 HD13 HD13 . H . . N 0 . . . 0 N N . . . . 51.506 . 43.635 . 16.451 . 3.363 1.636 -0.444 21 . 34846 MLE HD21 HD21 HD21 HD21 . H . . N 0 . . . 0 N N . . . . 51.054 . 44.647 . 19.358 . 1.518 -0.558 1.888 22 . 34846 MLE HD22 HD22 HD22 HD22 . H . . N 0 . . . 0 N N . . . . 52.675 . 44.433 . 18.615 . 3.273 -0.578 1.593 23 . 34846 MLE HD23 HD23 HD23 HD23 . H . . N 0 . . . 0 N N . . . . 52.198 . 46.030 . 19.286 . 2.410 0.973 1.724 24 . 34846 MLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 55.752 . 47.844 . 15.450 . -2.850 2.057 0.746 25 . 34846 MLE 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 CN N N 1 . 34846 MLE 2 . SING N CA N N 2 . 34846 MLE 3 . SING N H N N 3 . 34846 MLE 4 . SING CN HN1 N N 4 . 34846 MLE 5 . SING CN HN2 N N 5 . 34846 MLE 6 . SING CN HN3 N N 6 . 34846 MLE 7 . SING CA CB N N 7 . 34846 MLE 8 . SING CA C N N 8 . 34846 MLE 9 . SING CA HA N N 9 . 34846 MLE 10 . SING CB CG N N 10 . 34846 MLE 11 . SING CB HB2 N N 11 . 34846 MLE 12 . SING CB HB3 N N 12 . 34846 MLE 13 . SING CG CD1 N N 13 . 34846 MLE 14 . SING CG CD2 N N 14 . 34846 MLE 15 . SING CG HG N N 15 . 34846 MLE 16 . SING CD1 HD11 N N 16 . 34846 MLE 17 . SING CD1 HD12 N N 17 . 34846 MLE 18 . SING CD1 HD13 N N 18 . 34846 MLE 19 . SING CD2 HD21 N N 19 . 34846 MLE 20 . SING CD2 HD22 N N 20 . 34846 MLE 21 . SING CD2 HD23 N N 21 . 34846 MLE 22 . DOUB C O N N 22 . 34846 MLE 23 . SING C OXT N N 23 . 34846 MLE 24 . SING OXT HXT N N 24 . 34846 MLE stop_ save_ save_chem_comp_MVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MVA _Chem_comp.Entry_ID 34846 _Chem_comp.ID MVA _Chem_comp.Provenance PDB _Chem_comp.Name N-METHYLVALINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MVA _Chem_comp.PDB_code MVA _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 V _Chem_comp.Three_letter_code MVA _Chem_comp.Number_atoms_all 22 _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/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/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 VAL _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _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 AKCRVYNORCOYQT-YFKPBYRVSA-N InChIKey InChI 1.03 34846 MVA CC(C)C(C(=O)O)NC SMILES 'OpenEye OEToolkits' 1.7.0 34846 MVA CC(C)[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34846 MVA CN[C@@H](C(C)C)C(O)=O SMILES_CANONICAL CACTVS 3.370 34846 MVA CN[CH](C(C)C)C(O)=O SMILES CACTVS 3.370 34846 MVA InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 34846 MVA O=C(O)C(NC)C(C)C SMILES ACDLabs 12.01 34846 MVA 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)-3-methyl-2-(methylamino)butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34846 MVA N-methyl-L-valine 'SYSTEMATIC NAME' ACDLabs 12.01 34846 MVA 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 . . . . 2.302 . 33.720 . 20.379 . -0.221 -1.592 -0.317 1 . 34846 MVA CN CN CN CN . C . . N 0 . . . 1 N N . . . . 2.140 . 32.333 . 19.874 . -1.035 -2.384 0.616 2 . 34846 MVA CA CA CA CA . C . . S 0 . . . 1 N N . . . . 3.419 . 34.046 . 21.268 . 0.072 -0.264 0.237 3 . 34846 MVA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 3.436 . 33.107 . 22.557 . 1.362 0.275 -0.385 4 . 34846 MVA CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 N N . . . . 4.442 . 33.606 . 23.582 . 1.667 1.659 0.192 5 . 34846 MVA CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 2.092 . 33.174 . 23.311 . 2.517 -0.676 -0.068 6 . 34846 MVA C C C C . C . . N 0 . . . 1 N N . . . . 4.699 . 33.893 . 20.424 . -1.066 0.673 -0.075 7 . 34846 MVA O O O O . O . . N 0 . . . 1 N N . . . . 5.302 . 32.805 . 20.434 . -1.754 0.484 -1.050 8 . 34846 MVA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -1.316 1.718 0.730 9 . 34846 MVA H H H HN . H . . N 0 . . . 1 N Y . . . . 2.411 . 34.299 . 19.571 . 0.629 -2.079 -0.558 10 . 34846 MVA HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 1.253 . 32.280 . 19.226 . -0.463 -2.576 1.524 11 . 34846 MVA HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 3.032 . 32.046 . 19.298 . -1.941 -1.832 0.866 12 . 34846 MVA HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 2.015 . 31.646 . 20.724 . -1.304 -3.331 0.149 13 . 34846 MVA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.331 . 35.071 . 21.658 . 0.194 -0.340 1.318 14 . 34846 MVA HB HB HB HB . H . . N 0 . . . 1 N N . . . . 3.667 . 32.098 . 22.184 . 1.240 0.351 -1.465 15 . 34846 MVA HG11 HG11 HG11 HG11 . H . . N 0 . . . 0 N N . . . . 4.433 . 32.942 . 24.459 . 2.586 2.042 -0.251 16 . 34846 MVA HG12 HG12 HG12 HG12 . H . . N 0 . . . 0 N N . . . . 5.448 . 33.611 . 23.136 . 0.844 2.336 -0.034 17 . 34846 MVA HG13 HG13 HG13 HG13 . H . . N 0 . . . 0 N N . . . . 4.173 . 34.626 . 23.893 . 1.789 1.583 1.273 18 . 34846 MVA HG21 HG21 HG21 HG21 . H . . N 0 . . . 0 N N . . . . 2.133 . 32.518 . 24.193 . 2.300 -1.662 -0.479 19 . 34846 MVA HG22 HG22 HG22 HG22 . H . . N 0 . . . 0 N N . . . . 1.903 . 34.209 . 23.632 . 3.436 -0.293 -0.511 20 . 34846 MVA HG23 HG23 HG23 HG23 . H . . N 0 . . . 0 N N . . . . 1.281 . 32.843 . 22.645 . 2.639 -0.752 1.013 21 . 34846 MVA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 0.789 . -0.094 . -0.520 . -2.056 2.291 0.488 22 . 34846 MVA 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 CN N N 1 . 34846 MVA 2 . SING N CA N N 2 . 34846 MVA 3 . SING N H N N 3 . 34846 MVA 4 . SING CN HN1 N N 4 . 34846 MVA 5 . SING CN HN2 N N 5 . 34846 MVA 6 . SING CN HN3 N N 6 . 34846 MVA 7 . SING CA CB N N 7 . 34846 MVA 8 . SING CA C N N 8 . 34846 MVA 9 . SING CA HA N N 9 . 34846 MVA 10 . SING CB CG1 N N 10 . 34846 MVA 11 . SING CB CG2 N N 11 . 34846 MVA 12 . SING CB HB N N 12 . 34846 MVA 13 . SING CG1 HG11 N N 13 . 34846 MVA 14 . SING CG1 HG12 N N 14 . 34846 MVA 15 . SING CG1 HG13 N N 15 . 34846 MVA 16 . SING CG2 HG21 N N 16 . 34846 MVA 17 . SING CG2 HG22 N N 17 . 34846 MVA 18 . SING CG2 HG23 N N 18 . 34846 MVA 19 . DOUB C O N N 19 . 34846 MVA 20 . SING C OXT N N 20 . 34846 MVA 21 . SING OXT HXT N N 21 . 34846 MVA stop_ save_ save_chem_comp_SAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SAR _Chem_comp.Entry_ID 34846 _Chem_comp.ID SAR _Chem_comp.Provenance PDB _Chem_comp.Name SARCOSINE _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code SAR _Chem_comp.PDB_code SAR _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 MGY _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code SAR _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) _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 GLY _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 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _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 CNCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 34846 SAR CNCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34846 SAR CNCC(O)=O SMILES CACTVS 3.370 34846 SAR CNCC(O)=O SMILES_CANONICAL CACTVS 3.370 34846 SAR FSYKKLYZXJSNPZ-UHFFFAOYSA-N InChIKey InChI 1.03 34846 SAR InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) InChI InChI 1.03 34846 SAR O=C(O)CNC SMILES ACDLabs 12.01 34846 SAR 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 '2-(methylamino)ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 34846 SAR N-methylglycine 'SYSTEMATIC NAME' ACDLabs 12.01 34846 SAR 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 . . . . 45.346 . 99.027 . 28.101 . 1.376 -0.391 -0.022 1 . 34846 SAR CA CA CA CA . C . . N 0 . . . 1 N N . . . . 45.601 . 99.706 . 26.834 . 0.333 0.644 0.002 2 . 34846 SAR C C C C . C . . N 0 . . . 1 N N . . . . 46.937 . 100.430 . 26.842 . -1.024 -0.011 -0.005 3 . 34846 SAR O O O O . O . . N 0 . . . 1 N N . . . . 47.878 . 99.899 . 26.239 . -1.114 -1.216 -0.027 4 . 34846 SAR CN CN CN CN . C . . N 0 . . . 1 N N . . . . 46.442 . 98.097 . 28.524 . 2.716 0.212 -0.015 5 . 34846 SAR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 47.131 . 101.584 . 27.485 . -2.134 0.744 0.014 6 . 34846 SAR H H H HN . H . . N 0 . . . 1 N Y . . . . 45.242 . 99.724 . 28.810 . 1.265 -1.034 0.748 7 . 34846 SAR HA2 HA2 HA2 HA1 . H . . N 0 . . . 1 N N . . . . 45.610 . 98.958 . 26.028 . 0.441 1.247 0.903 8 . 34846 SAR HA3 HA3 HA3 HA2 . H . . N 0 . . . 1 N N . . . . 44.802 . 100.442 . 26.661 . 0.434 1.281 -0.877 9 . 34846 SAR HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 46.176 . 97.627 . 29.482 . 2.833 0.846 -0.894 10 . 34846 SAR HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 46.577 . 97.318 . 27.759 . 2.840 0.812 0.886 11 . 34846 SAR HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 47.378 . 98.663 . 28.641 . 3.468 -0.577 -0.033 12 . 34846 SAR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 48.035 . 101.857 . 27.381 . -2.981 0.280 0.008 13 . 34846 SAR 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 . 34846 SAR 2 . SING N CN N N 2 . 34846 SAR 3 . SING N H N N 3 . 34846 SAR 4 . SING CA C N N 4 . 34846 SAR 5 . SING CA HA2 N N 5 . 34846 SAR 6 . SING CA HA3 N N 6 . 34846 SAR 7 . DOUB C O N N 7 . 34846 SAR 8 . SING C OXT N N 8 . 34846 SAR 9 . SING CN HN1 N N 9 . 34846 SAR 10 . SING CN HN2 N N 10 . 34846 SAR 11 . SING CN HN3 N N 11 . 34846 SAR 12 . SING OXT HXT N N 12 . 34846 SAR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34846 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '23 mM CYCLOSPORIN A, CDCl3/n-hexadecane-D34' _Sample.Aggregate_sample_number . _Sample.Solvent_system CDCl3/n-hexadecane-D34 _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 'CYCLOSPORIN A' 'natural abundance' . . 1 $entity_1 . . 23 . . mM 1 . . . 34846 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 34846 _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 0 M 34846 1 pH 7 3 pH 34846 1 pressure 1 0 bar 34846 1 temperature 274 0.2 K 34846 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34846 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34846 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34846 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34846 _Software.ID 2 _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' . . 34846 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34846 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34846 _Software.ID 3 _Software.Type . _Software.Name Amber _Software.Version 22 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34846 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34846 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34846 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version 10.9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34846 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34846 4 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 34846 _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 700 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 34846 _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' . 700 . . . 34846 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 34846 _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 . . . . . . . . . . . . . . . . . 34846 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34846 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34846 1 4 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34846 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 34846 _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 34846 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 34846 _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 0.015 _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' . . . 34846 1 2 '2D 1H-1H TOCSY' . . . 34846 1 3 '2D 1H-13C HSQC' . . . 34846 1 4 '2D 1H-13C HMBC' . . . 34846 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 BMT HA H 1 5.532 0.000 . 1 . . . . Z 1 BMT HA . 34846 1 2 . 1 . 1 1 1 BMT HB H 1 3.838 0.000 . 1 . . . . Z 1 BMT HB . 34846 1 3 . 1 . 1 1 1 BMT HD11 H 1 0.758 0.000 . 1 . . . . Z 1 BMT HD11 . 34846 1 4 . 1 . 1 1 1 BMT HD12 H 1 0.758 0.000 . 1 . . . . Z 1 BMT HD12 . 34846 1 5 . 1 . 1 1 1 BMT HD13 H 1 0.758 0.000 . 1 . . . . Z 1 BMT HD13 . 34846 1 6 . 1 . 1 1 1 BMT HD22 H 1 2.456 0.000 . 2 . . . . Z 1 BMT HD22 . 34846 1 7 . 1 . 1 1 1 BMT HD23 H 1 1.685 0.000 . 2 . . . . Z 1 BMT HD23 . 34846 1 8 . 1 . 1 1 1 BMT HE H 1 5.391 0.000 . 1 . . . . Z 1 BMT HE . 34846 1 9 . 1 . 1 1 1 BMT HH1 H 1 1.666 0.000 . 1 . . . . Z 1 BMT HH1 . 34846 1 10 . 1 . 1 1 1 BMT HH2 H 1 1.666 0.000 . 1 . . . . Z 1 BMT HH2 . 34846 1 11 . 1 . 1 1 1 BMT HH3 H 1 1.666 0.000 . 1 . . . . Z 1 BMT HH3 . 34846 1 12 . 1 . 1 1 1 BMT HN1 H 1 3.565 0.000 . 1 . . . . Z 1 BMT HN1 . 34846 1 13 . 1 . 1 1 1 BMT HN2 H 1 3.565 0.000 . 1 . . . . Z 1 BMT HN2 . 34846 1 14 . 1 . 1 1 1 BMT HN3 H 1 3.565 0.000 . 1 . . . . Z 1 BMT HN3 . 34846 1 15 . 1 . 1 1 1 BMT HZ H 1 5.391 0.000 . 1 . . . . Z 1 BMT HZ . 34846 1 16 . 1 . 1 2 2 ABA H H 1 8.155 0.000 . 1 . . . . Z 2 ABA H . 34846 1 17 . 1 . 1 2 2 ABA HA H 1 5.074 0.000 . 1 . . . . Z 2 ABA HA . 34846 1 18 . 1 . 1 2 2 ABA HB2 H 1 1.748 0.000 . 2 . . . . Z 2 ABA HB2 . 34846 1 19 . 1 . 1 2 2 ABA HB3 H 1 1.745 0.000 . 2 . . . . Z 2 ABA HB3 . 34846 1 20 . 1 . 1 2 2 ABA HG3 H 1 0.909 0.000 . 1 . . . . Z 2 ABA HG3 . 34846 1 21 . 1 . 1 3 3 SAR HA2 H 1 4.756 0.000 . 2 . . . . Z 3 SAR HA2 . 34846 1 22 . 1 . 1 3 3 SAR HA3 H 1 3.223 0.000 . 2 . . . . Z 3 SAR HA3 . 34846 1 23 . 1 . 1 3 3 SAR HN1 H 1 3.444 0.000 . 1 . . . . Z 3 SAR HN1 . 34846 1 24 . 1 . 1 3 3 SAR HN2 H 1 3.444 0.000 . 1 . . . . Z 3 SAR HN2 . 34846 1 25 . 1 . 1 3 3 SAR HN3 H 1 3.444 0.000 . 1 . . . . Z 3 SAR HN3 . 34846 1 26 . 1 . 1 4 4 MLE HA H 1 5.401 0.000 . 1 . . . . Z 4 MLE HA . 34846 1 27 . 1 . 1 4 4 MLE HB2 H 1 2.047 0.000 . 2 . . . . Z 4 MLE HB2 . 34846 1 28 . 1 . 1 4 4 MLE HB3 H 1 1.671 0.000 . 2 . . . . Z 4 MLE HB3 . 34846 1 29 . 1 . 1 4 4 MLE HD11 H 1 0.903 0.000 . 2 . . . . Z 4 MLE HD11 . 34846 1 30 . 1 . 1 4 4 MLE HD12 H 1 0.903 0.000 . 2 . . . . Z 4 MLE HD12 . 34846 1 31 . 1 . 1 4 4 MLE HD13 H 1 0.903 0.000 . 2 . . . . Z 4 MLE HD13 . 34846 1 32 . 1 . 1 4 4 MLE HD21 H 1 0.989 0.000 . 2 . . . . Z 4 MLE HD21 . 34846 1 33 . 1 . 1 4 4 MLE HD22 H 1 0.989 0.000 . 2 . . . . Z 4 MLE HD22 . 34846 1 34 . 1 . 1 4 4 MLE HD23 H 1 0.989 0.000 . 2 . . . . Z 4 MLE HD23 . 34846 1 35 . 1 . 1 4 4 MLE HG H 1 1.453 0.000 . 1 . . . . Z 4 MLE HG . 34846 1 36 . 1 . 1 4 4 MLE HN1 H 1 3.147 0.000 . 1 . . . . Z 4 MLE HN1 . 34846 1 37 . 1 . 1 4 4 MLE HN2 H 1 3.147 0.000 . 1 . . . . Z 4 MLE HN2 . 34846 1 38 . 1 . 1 4 4 MLE HN3 H 1 3.147 0.000 . 1 . . . . Z 4 MLE HN3 . 34846 1 39 . 1 . 1 5 5 VAL H H 1 7.548 0.000 . 1 . . . . Z 5 VAL H . 34846 1 40 . 1 . 1 5 5 VAL HA H 1 4.692 0.000 . 1 . . . . Z 5 VAL HA . 34846 1 41 . 1 . 1 5 5 VAL HB H 1 2.485 0.000 . 1 . . . . Z 5 VAL HB . 34846 1 42 . 1 . 1 5 5 VAL HG11 H 1 1.110 0.000 . 2 . . . . Z 5 VAL HG11 . 34846 1 43 . 1 . 1 5 5 VAL HG12 H 1 1.110 0.000 . 2 . . . . Z 5 VAL HG12 . 34846 1 44 . 1 . 1 5 5 VAL HG13 H 1 1.110 0.000 . 2 . . . . Z 5 VAL HG13 . 34846 1 45 . 1 . 1 5 5 VAL HG21 H 1 0.920 0.000 . 2 . . . . Z 5 VAL HG21 . 34846 1 46 . 1 . 1 5 5 VAL HG22 H 1 0.920 0.000 . 2 . . . . Z 5 VAL HG22 . 34846 1 47 . 1 . 1 5 5 VAL HG23 H 1 0.920 0.000 . 2 . . . . Z 5 VAL HG23 . 34846 1 48 . 1 . 1 6 6 MLE HA H 1 5.028 0.000 . 1 . . . . Z 6 MLE HA . 34846 1 49 . 1 . 1 6 6 MLE HB2 H 1 1.391 0.000 . 2 . . . . Z 6 MLE HB2 . 34846 1 50 . 1 . 1 6 6 MLE HB3 H 1 2.132 0.000 . 2 . . . . Z 6 MLE HB3 . 34846 1 51 . 1 . 1 6 6 MLE HD11 H 1 0.997 0.000 . 2 . . . . Z 6 MLE HD11 . 34846 1 52 . 1 . 1 6 6 MLE HD12 H 1 0.997 0.000 . 2 . . . . Z 6 MLE HD12 . 34846 1 53 . 1 . 1 6 6 MLE HD13 H 1 0.997 0.000 . 2 . . . . Z 6 MLE HD13 . 34846 1 54 . 1 . 1 6 6 MLE HD21 H 1 0.859 0.000 . 2 . . . . Z 6 MLE HD21 . 34846 1 55 . 1 . 1 6 6 MLE HD22 H 1 0.859 0.000 . 2 . . . . Z 6 MLE HD22 . 34846 1 56 . 1 . 1 6 6 MLE HD23 H 1 0.859 0.000 . 2 . . . . Z 6 MLE HD23 . 34846 1 57 . 1 . 1 6 6 MLE HG H 1 1.849 0.000 . 1 . . . . Z 6 MLE HG . 34846 1 58 . 1 . 1 6 6 MLE HN1 H 1 3.310 0.000 . 1 . . . . Z 6 MLE HN1 . 34846 1 59 . 1 . 1 6 6 MLE HN2 H 1 3.310 0.000 . 1 . . . . Z 6 MLE HN2 . 34846 1 60 . 1 . 1 6 6 MLE HN3 H 1 3.310 0.000 . 1 . . . . Z 6 MLE HN3 . 34846 1 61 . 1 . 1 7 7 ALA H H 1 7.821 0.000 . 1 . . . . Z 7 ALA H . 34846 1 62 . 1 . 1 7 7 ALA HA H 1 4.575 0.000 . 1 . . . . Z 7 ALA HA . 34846 1 63 . 1 . 1 7 7 ALA HB1 H 1 1.393 0.000 . 1 . . . . Z 7 ALA HB1 . 34846 1 64 . 1 . 1 7 7 ALA HB2 H 1 1.393 0.000 . 1 . . . . Z 7 ALA HB2 . 34846 1 65 . 1 . 1 7 7 ALA HB3 H 1 1.393 0.000 . 1 . . . . Z 7 ALA HB3 . 34846 1 66 . 1 . 1 8 8 DAL H H 1 7.270 0.000 . 1 . . . . Z 8 DAL H . 34846 1 67 . 1 . 1 8 8 DAL HA H 1 4.871 0.000 . 1 . . . . Z 8 DAL HA . 34846 1 68 . 1 . 1 8 8 DAL HB3 H 1 1.283 0.000 . 1 . . . . Z 8 DAL HB3 . 34846 1 69 . 1 . 1 9 9 MLE HA H 1 5.740 0.000 . 1 . . . . Z 9 MLE HA . 34846 1 70 . 1 . 1 9 9 MLE HB2 H 1 2.214 0.000 . 2 . . . . Z 9 MLE HB2 . 34846 1 71 . 1 . 1 9 9 MLE HB3 H 1 1.236 0.000 . 2 . . . . Z 9 MLE HB3 . 34846 1 72 . 1 . 1 9 9 MLE HD11 H 1 1.057 0.000 . 2 . . . . Z 9 MLE HD11 . 34846 1 73 . 1 . 1 9 9 MLE HD12 H 1 1.057 0.000 . 2 . . . . Z 9 MLE HD12 . 34846 1 74 . 1 . 1 9 9 MLE HD13 H 1 1.057 0.000 . 2 . . . . Z 9 MLE HD13 . 34846 1 75 . 1 . 1 9 9 MLE HD21 H 1 0.908 0.000 . 2 . . . . Z 9 MLE HD21 . 34846 1 76 . 1 . 1 9 9 MLE HD22 H 1 0.908 0.000 . 2 . . . . Z 9 MLE HD22 . 34846 1 77 . 1 . 1 9 9 MLE HD23 H 1 0.908 0.000 . 2 . . . . Z 9 MLE HD23 . 34846 1 78 . 1 . 1 9 9 MLE HG H 1 1.348 0.000 . 1 . . . . Z 9 MLE HG . 34846 1 79 . 1 . 1 9 9 MLE HN1 H 1 3.160 0.000 . 1 . . . . Z 9 MLE HN1 . 34846 1 80 . 1 . 1 9 9 MLE HN2 H 1 3.160 0.000 . 1 . . . . Z 9 MLE HN2 . 34846 1 81 . 1 . 1 9 9 MLE HN3 H 1 3.160 0.000 . 1 . . . . Z 9 MLE HN3 . 34846 1 82 . 1 . 1 10 10 MLE HA H 1 5.132 0.000 . 1 . . . . Z 10 MLE HA . 34846 1 83 . 1 . 1 10 10 MLE HB2 H 1 2.093 0.000 . 2 . . . . Z 10 MLE HB2 . 34846 1 84 . 1 . 1 10 10 MLE HB3 H 1 1.328 0.000 . 2 . . . . Z 10 MLE HB3 . 34846 1 85 . 1 . 1 10 10 MLE HD11 H 1 1.060 0.000 . 2 . . . . Z 10 MLE HD11 . 34846 1 86 . 1 . 1 10 10 MLE HD12 H 1 1.060 0.000 . 2 . . . . Z 10 MLE HD12 . 34846 1 87 . 1 . 1 10 10 MLE HD13 H 1 1.060 0.000 . 2 . . . . Z 10 MLE HD13 . 34846 1 88 . 1 . 1 10 10 MLE HG H 1 1.517 0.000 . 1 . . . . Z 10 MLE HG . 34846 1 89 . 1 . 1 10 10 MLE HN1 H 1 2.731 0.000 . 1 . . . . Z 10 MLE HN1 . 34846 1 90 . 1 . 1 10 10 MLE HN2 H 1 2.731 0.000 . 1 . . . . Z 10 MLE HN2 . 34846 1 91 . 1 . 1 10 10 MLE HN3 H 1 2.731 0.000 . 1 . . . . Z 10 MLE HN3 . 34846 1 92 . 1 . 1 11 11 MVA HA H 1 5.140 0.000 . 1 . . . . Z 11 MVA HA . 34846 1 93 . 1 . 1 11 11 MVA HB H 1 2.188 0.000 . 1 . . . . Z 11 MVA HB . 34846 1 94 . 1 . 1 11 11 MVA HG11 H 1 1.051 0.000 . 2 . . . . Z 11 MVA HG11 . 34846 1 95 . 1 . 1 11 11 MVA HG12 H 1 1.051 0.000 . 2 . . . . Z 11 MVA HG12 . 34846 1 96 . 1 . 1 11 11 MVA HG13 H 1 1.051 0.000 . 2 . . . . Z 11 MVA HG13 . 34846 1 97 . 1 . 1 11 11 MVA HG21 H 1 0.890 0.000 . 2 . . . . Z 11 MVA HG21 . 34846 1 98 . 1 . 1 11 11 MVA HG22 H 1 0.890 0.000 . 2 . . . . Z 11 MVA HG22 . 34846 1 99 . 1 . 1 11 11 MVA HG23 H 1 0.890 0.000 . 2 . . . . Z 11 MVA HG23 . 34846 1 100 . 1 . 1 11 11 MVA HN1 H 1 2.748 0.000 . 1 . . . . Z 11 MVA HN1 . 34846 1 101 . 1 . 1 11 11 MVA HN2 H 1 2.748 0.000 . 1 . . . . Z 11 MVA HN2 . 34846 1 102 . 1 . 1 11 11 MVA HN3 H 1 2.748 0.000 . 1 . . . . Z 11 MVA HN3 . 34846 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 34846 _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 ; REMARK File written by CcpNmrFormat converter. DATA X_AXIS 1H 1 4096 9.802ppm -0.400ppm DATA Y_AXIS 1H 1 4096 9.802ppm -0.400ppm VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d 1 661.820 1715.496 2.000 2.000 8.156 5.531 1154.123 2991.588 11.152 32.368 19.448 56.445 660 662 1714 1716 7.040991e+09 0.000000e+00 6.313325e+10 0.00000 1 2.H;1.HA 0 0 0 2 1715.376 1715.272 2.000 2.000 5.531 5.531 2991.379 2991.198 7.069 32.231 12.328 56.206 1714 1716 1714 1716 1.453048e+11 0.000000e+00 1.264480e+12 0.00000 1 1.HA;1.HA 0 0 0 3 662.989 1888.863 2.000 2.000 8.153 5.099 1156.161 3293.915 11.597 45.221 20.223 78.859 661 663 1887 1889 1.111622e+09 0.000000e+00 1.032395e+10 0.00000 1 2.H;2.HA 0 0 0 4 1896.903 2553.024 2.000 2.000 5.079 3.444 3307.937 4452.120 11.942 32.058 20.825 55.905 1895 1897 2552 2554 9.742025e+09 0.000000e+00 8.768815e+10 0.00000 1 2.HA;3.HN3 0 0 0 5 1896.556 3249.015 2.000 2.000 5.080 1.710 3307.331 5665.832 11.551 55.290 20.143 96.418 1895 1897 3248 3250 1.680343e+09 0.000000e+00 1.515104e+10 0.00000 1 2.HA;2.HB2 0 0 0 6 661.820 2395.180 2.000 2.000 8.156 3.838 1154.123 4176.862 11.223 34.959 19.571 60.964 660 662 2394 2396 1.787986e+09 0.000000e+00 1.605812e+10 0.00000 1 2.H;1.HB 0 0 0 7 1630.883 1876.010 2.000 2.000 5.742 5.131 2844.034 3271.502 12.756 32.715 22.244 57.051 1629 1631 1875 1877 1.173625e+10 0.000000e+00 1.080605e+11 0.00000 1 9.HA;10.HA 0 0 0 8 1632.092 1631.451 2.000 2.000 5.739 5.740 2846.143 2845.025 12.625 32.888 22.017 57.352 1631 1633 1630 1632 5.475179e+10 0.000000e+00 4.980706e+11 0.00000 1 9.HA;9.HA 0 0 0 9 1715.062 2395.326 2.000 2.000 5.532 3.837 2990.831 4177.118 7.047 34.991 12.289 61.019 1714 1716 2394 2396 6.286049e+09 0.000000e+00 5.472364e+10 0.00000 1 1.HA;1.HB 0 0 0 10 1715.445 2950.795 2.000 2.000 5.531 2.453 2991.500 5145.779 7.052 34.576 12.298 60.296 1714 1716 2949 2951 2.502099e+09 0.000000e+00 2.177460e+10 0.00000 1 1.HA;1.HD22 0 0 0 11 1714.946 3259.246 2.000 2.000 5.532 1.685 2990.629 5683.675 7.113 34.288 12.404 59.794 1713 1715 3258 3260 2.372862e+09 0.000000e+00 2.066026e+10 0.00000 1 1.HA;1.HD23 0 0 0 12 1631.760 3045.467 2.000 2.000 5.740 2.218 2845.564 5310.872 12.502 34.982 21.802 61.005 1630 1632 3044 3046 1.106510e+09 0.000000e+00 1.003828e+10 0.00000 1 9.HA;9.HB2 0 0 0 13 1631.279 3397.537 2.000 2.000 5.741 1.340 2844.725 5924.834 12.888 82.510 22.475 143.886 1630 1632 3396 3398 1.250623e+09 0.000000e+00 1.152103e+10 0.00000 1 9.HA;9.HG 0 0 0 14 1631.279 3437.143 2.000 2.000 5.741 1.242 2844.725 5993.901 12.920 60.459 22.531 105.433 1630 1632 3436 3438 2.449768e+09 0.000000e+00 2.253904e+10 0.00000 1 9.HA;9.HB3 0 0 0 15 795.213 2100.216 2.000 2.000 7.824 4.572 1386.741 3662.486 9.149 33.187 15.955 57.874 794 796 2099 2101 1.838875e+09 0.000000e+00 1.638646e+10 0.00000 1 7.H;7.HA 0 0 0 16 796.358 1715.496 2.000 2.000 7.821 5.531 1388.738 2991.588 8.809 32.406 15.361 56.511 795 797 1714 1716 1.792803e+09 0.000000e+00 1.600170e+10 0.00000 1 7.H;1.HA 0 0 0 17 796.358 1915.871 2.000 2.000 7.821 5.032 1388.738 3341.014 8.817 33.098 15.376 57.719 795 797 1914 1916 9.484763e+09 0.000000e+00 8.461166e+10 0.00000 1 7.H;6.HA 0 0 0 18 906.262 2938.169 2.000 2.000 7.547 2.485 1580.396 5123.760 9.602 34.144 16.744 59.542 905 907 2937 2939 4.607312e+09 0.000000e+00 4.176806e+10 0.00000 1 5.H;5.HB 0 0 0 19 905.133 2046.974 2.000 2.000 7.550 4.705 1578.426 3569.639 9.785 40.197 17.064 70.098 904 906 2045 2047 1.761247e+09 0.000000e+00 1.599563e+10 0.00000 1 5.H;5.HA 0 0 0 20 906.850 3489.320 2.000 2.000 7.545 1.112 1581.421 6084.891 9.530 32.692 16.620 57.011 905 907 3488 3490 1.963360e+09 0.000000e+00 1.745722e+10 0.00000 1 5.H;5.QG1 0 0 0 21 906.003 3568.028 2.000 2.000 7.548 0.916 1579.944 6222.147 9.924 37.820 17.306 65.953 905 907 3567 3569 5.452268e+08 0.000000e+00 4.939973e+09 0.00000 1 5.H;5.QG2 0 0 0 22 797.503 3375.965 2.000 2.000 7.818 1.394 1390.735 5887.216 9.056 32.885 15.792 57.346 796 798 3374 3376 2.527101e+09 0.000000e+00 2.211752e+10 0.00000 1 7.H;6.HB2 0 0 0 23 1018.488 1979.419 2.000 2.000 7.267 4.873 1776.102 3451.832 9.468 32.980 16.510 57.513 1017 1019 1978 1980 2.468282e+09 0.000000e+00 2.220504e+10 0.00000 1 8.H;8.HA 0 0 0 24 1020.205 2100.789 2.000 2.000 7.263 4.571 1779.097 3663.484 9.008 33.650 15.708 58.681 1019 1021 2099 2101 3.090416e+09 0.000000e+00 2.736931e+10 0.00000 1 8.H;7.HA 0 0 0 25 1018.740 3413.794 2.000 2.000 7.267 1.300 1776.541 5953.185 9.462 35.282 16.500 61.527 1017 1019 3412 3414 2.611479e+09 0.000000e+00 2.345819e+10 0.00000 1 8.H;8.HB3 0 0 0 26 1869.233 2505.529 2.000 2.000 5.148 3.563 3259.683 4369.296 12.345 32.272 21.528 56.279 1868 1870 2504 2506 9.319055e+09 0.000000e+00 8.907430e+10 0.00000 1 11.HA;1.HN1 0 0 0 27 1873.613 3057.088 2.000 2.000 5.137 2.189 3267.322 5331.138 6.920 68.227 12.068 118.979 1872 1874 3056 3058 2.054881e+09 0.000000e+00 1.747740e+10 0.00000 1 11.HA;11.HB 0 0 0 28 1875.876 2833.493 2.000 2.000 5.131 2.746 3271.268 4941.219 9.659 32.503 16.844 56.681 1874 1876 2832 2834 8.497824e+09 0.000000e+00 7.487685e+10 0.00000 1 10.HA;11.HN3 0 0 0 29 796.358 2831.425 2.000 2.000 7.821 2.751 1388.738 4937.613 8.849 32.064 15.431 55.915 795 797 2830 2832 2.220163e+09 0.000000e+00 1.979423e+10 0.00000 1 7.H;11.HN3 0 0 0 30 1017.343 2834.287 2.000 2.000 7.270 2.744 1774.105 4942.605 9.383 31.822 16.363 55.494 1016 1018 2833 2835 1.547993e+09 0.000000e+00 1.359266e+10 0.00000 1 8.H;11.HN3 0 0 0 31 1630.521 2833.861 2.000 2.000 5.743 2.745 2843.403 4941.861 12.837 32.738 22.386 57.090 1629 1631 2832 2834 1.591083e+09 0.000000e+00 1.463540e+10 0.00000 1 9.HA;11.HN3 0 0 0 32 1767.119 3113.877 2.000 2.000 5.402 2.047 3081.611 5430.170 13.597 34.313 23.711 59.838 1766 1768 3112 3114 2.406941e+09 0.000000e+00 2.259422e+10 0.00000 1 4.HA;4.HB2 0 0 0 33 1767.785 3264.743 2.000 2.000 5.401 1.671 3082.773 5693.259 18.825 34.844 32.828 60.762 1766 1768 3263 3265 3.246227e+09 0.000000e+00 3.151702e+10 0.00000 1 4.HA;4.HB3 0 0 0 34 1767.393 2671.080 2.000 2.000 5.402 3.150 3082.088 4657.994 13.728 36.080 23.939 62.919 1766 1768 2670 2672 7.507149e+08 0.000000e+00 7.045513e+09 0.00000 1 4.HA;4.HN1 0 0 0 35 904.560 2672.270 2.000 2.000 7.551 3.147 1577.428 4660.068 9.612 32.567 16.761 56.793 903 905 2671 2673 4.664164e+09 0.000000e+00 4.197374e+10 0.00000 1 5.H;4.HN1 0 0 0 36 2099.124 3375.259 2.000 2.000 4.575 1.396 3660.581 5885.984 10.647 32.757 18.566 57.123 2098 2100 3374 3376 3.040346e+09 0.000000e+00 2.669337e+10 0.00000 1 7.HA;7.QB 0 0 0 37 2051.777 2607.126 2.000 2.000 4.693 3.310 3578.015 4546.467 11.503 32.088 20.059 55.957 2050 2052 2606 2608 1.391795e+10 0.000000e+00 1.194887e+11 0.00000 1 5.HA;6.HN2 0 0 0 38 908.359 2611.065 2.000 2.000 7.542 3.300 1584.052 4553.336 9.306 37.155 16.229 64.793 907 909 2610 2612 4.230349e+08 0.000000e+00 3.677553e+09 0.00000 1 5.H;6.HN2 0 0 0 39 1917.553 2607.126 2.000 2.000 5.028 3.310 3343.947 4546.467 12.182 32.392 21.244 56.487 1916 1918 2606 2608 8.669102e+08 0.000000e+00 7.722533e+09 0.00000 1 6.HA;6.HN2 0 0 0 40 1919.205 3078.506 2.000 2.000 5.023 2.135 3346.828 5368.489 11.352 36.941 19.796 64.420 1918 1920 3077 3079 1.155301e+09 0.000000e+00 1.025327e+10 0.00000 1 6.HA;6.HB3 0 0 0 41 1919.205 3193.319 2.000 2.000 5.023 1.849 3346.828 5568.706 11.797 34.393 20.573 59.976 1918 1920 3192 3194 6.797722e+08 0.000000e+00 6.055657e+09 0.00000 1 6.HA;6.HG 0 0 0 42 1980.741 2667.423 2.000 2.000 4.870 3.159 3454.139 4651.617 11.457 32.168 19.979 56.097 1979 1981 2666 2668 1.161629e+10 0.000000e+00 1.025794e+11 0.00000 1 8.HA;9.HN1 0 0 0 43 2026.005 2642.986 2.000 2.000 4.757 3.220 3533.073 4609.001 16.017 45.971 27.931 80.167 2025 2027 2641 2643 6.520013e+09 0.000000e+00 7.099839e+10 0.00000 1 3.HA2;3.HA3 0 0 0 44 1980.328 2830.144 2.000 2.000 4.871 2.754 3453.419 4935.379 11.422 32.403 19.918 56.507 1979 1981 2829 2831 1.212514e+09 0.000000e+00 1.068014e+10 0.00000 1 8.HA;11.HN3 0 0 0 45 662.982 3252.755 2.000 2.000 8.153 1.701 1156.148 5672.354 11.450 46.984 19.967 81.933 661 663 3251 3253 1.397359e+09 0.000000e+00 1.286816e+10 0.00000 1 2.H;2.HB2 0 0 0 46 2052.092 3491.601 2.000 2.000 4.692 1.106 3578.564 6088.869 11.374 32.371 19.834 56.451 2051 2053 3490 3492 2.810642e+09 0.000000e+00 2.410621e+10 0.00000 1 5.HA;5.QG1 0 0 0 47 662.697 662.999 2.000 2.000 8.154 8.153 1155.652 1156.178 11.388 33.005 19.860 57.556 661 663 661 663 6.912836e+10 0.000000e+00 6.360644e+11 0.00000 1 2.H;2.H 0 0 0 48 905.482 905.284 2.000 2.000 7.549 7.549 1579.035 1578.690 9.592 32.548 16.728 56.760 904 906 904 906 1.083960e+11 0.000000e+00 9.758162e+11 0.00000 1 5.H;5.H 0 0 0 49 662.697 904.285 2.000 2.000 8.154 7.552 1155.652 1576.948 11.422 32.552 19.918 56.766 661 663 903 905 1.282703e+09 0.000000e+00 1.178078e+10 0.00000 1 2.H;5.H 0 0 0 50 795.579 1017.685 2.000 2.000 7.823 7.269 1387.380 1774.701 8.820 32.894 15.381 57.362 794 796 1016 1018 1.969127e+09 0.000000e+00 1.758891e+10 0.00000 1 7.H;8.H 0 0 0 51 1017.882 792.884 2.000 2.000 7.269 7.829 1775.046 1382.680 9.483 32.196 16.537 56.145 1016 1018 791 793 1.742176e+09 0.000000e+00 1.570885e+10 0.00000 1 8.H;7.H 0 0 0 52 2098.549 1018.538 2.000 2.000 4.577 7.267 3659.578 1776.189 11.506 32.757 20.065 57.123 2097 2099 1017 1019 2.383544e+09 0.000000e+00 2.097722e+10 0.00000 1 7.HA;8.H 0 0 0 53 3045.632 1633.401 2.000 2.000 2.217 5.735 5311.160 2848.425 12.321 32.918 21.486 57.405 3044 3046 1632 1634 1.096548e+09 0.000000e+00 9.442558e+09 0.00000 1 9.HB2;9.HA 0 0 0 54 2831.543 1631.068 2.000 2.000 2.750 5.741 4937.820 2844.356 6.012 33.853 10.485 59.036 2830 2832 1630 1632 2.350940e+09 0.000000e+00 2.051146e+10 0.00000 1 11.HN3;9.HA 0 0 0 55 2673.616 1769.266 2.000 2.000 3.144 5.397 4662.416 3085.355 4.983 30.484 8.690 53.160 2672 2674 1768 1770 2.034631e+09 0.000000e+00 1.717705e+10 0.00000 1 4.HN1;4.HA 0 0 0 56 1895.944 663.057 2.000 2.000 5.081 8.153 3306.265 1156.279 11.645 33.272 20.308 58.021 1894 1896 662 664 1.245479e+09 0.000000e+00 1.119129e+10 0.00000 1 2.HA;2.H 0 0 0 57 2395.800 1714.501 2.000 2.000 3.836 5.533 4177.943 2989.853 10.186 32.293 17.763 56.314 2394 2396 1713 1715 4.164256e+09 0.000000e+00 3.670812e+10 0.00000 1 1.HB;1.HA 0 0 0 58 2099.182 796.939 2.000 2.000 4.575 7.819 3660.683 1389.752 11.388 32.969 19.859 57.494 2098 2100 795 797 1.544290e+09 0.000000e+00 1.357699e+10 0.00000 1 7.HA;7.H 0 0 0 59 1916.205 798.205 2.000 2.000 5.031 7.816 3341.596 1391.960 11.803 32.808 20.582 57.212 1915 1917 797 799 7.068025e+09 0.000000e+00 6.293681e+10 0.00000 1 6.HA;7.H 0 0 0 60 3233.289 1896.779 2.000 2.000 1.750 5.079 5638.408 3307.720 15.309 32.765 26.697 57.138 3232 3234 1895 1897 1.115324e+09 0.000000e+00 9.960489e+09 0.00000 1 2.HB2;2.HA 0 0 0 61 3079.820 1918.963 2.000 2.000 2.132 5.024 5370.779 3346.405 14.331 33.538 24.991 58.485 3078 3080 1917 1919 9.702932e+08 0.000000e+00 8.467022e+09 0.00000 1 6.HB3;6.HA 0 0 0 62 1981.418 1019.171 2.000 2.000 4.868 7.266 3455.319 1777.293 11.734 32.605 20.463 56.859 1980 1982 1018 1020 2.062320e+09 0.000000e+00 1.821645e+10 0.00000 1 8.HA;8.H 0 0 0 63 3258.497 1716.085 2.000 2.000 1.687 5.529 5682.369 2992.614 11.052 30.025 19.272 52.359 3257 3259 1715 1717 1.355776e+09 0.000000e+00 1.201055e+10 0.00000 1 1.HD23;1.HA 0 0 0 64 1714.233 797.572 2.000 2.000 5.534 7.818 2989.385 1390.856 7.263 33.610 12.665 58.612 1713 1715 796 798 2.007106e+09 0.000000e+00 1.748369e+10 0.00000 1 1.HA;7.H 0 0 0 65 2503.751 1872.928 2.000 2.000 3.567 5.139 4366.196 3266.128 4.841 33.375 8.442 58.202 2502 2504 1871 1873 2.666971e+10 0.000000e+00 2.222704e+11 0.00000 1 1.HN1;11.HA 0 0 0 66 2833.278 796.306 2.000 2.000 2.746 7.821 4940.845 1388.647 5.807 33.112 10.127 57.743 2832 2834 795 797 2.657026e+09 0.000000e+00 2.294252e+10 0.00000 1 11.HN3;7.H 0 0 0 67 2951.251 1716.085 2.000 2.000 2.452 5.529 5146.573 2992.614 12.365 31.884 21.563 55.601 2950 2952 1715 1717 1.402044e+09 0.000000e+00 1.254205e+10 0.00000 1 1.HD22;1.HA 0 0 0 68 3489.204 905.206 2.000 2.000 1.112 7.550 6084.689 1578.554 7.702 33.657 13.432 58.693 3488 3490 904 906 2.211283e+09 0.000000e+00 1.932044e+10 0.00000 1 5.QG1;5.H 0 0 0 69 3490.216 2052.936 2.000 2.000 1.109 4.690 6086.453 3580.037 7.554 33.348 13.174 58.154 3489 3491 2051 2053 3.715432e+09 0.000000e+00 3.259266e+10 0.00000 1 5.QG1;5.HA 0 0 0 70 1877.188 1630.797 2.000 2.000 5.128 5.742 3273.556 2843.884 9.383 32.825 16.362 57.242 1876 1878 1629 1631 1.639373e+10 0.000000e+00 1.440475e+11 0.00000 1 10.HA;9.HA 0 0 0 71 2552.515 1898.117 2.000 2.000 3.446 5.076 4451.232 3310.054 4.880 33.222 8.511 57.934 2551 2553 1897 1899 2.315534e+10 0.000000e+00 1.930920e+11 0.00000 1 3.HN3;2.HA 0 0 0 72 3056.320 1871.974 2.000 2.000 2.190 5.141 5329.799 3264.464 15.337 34.481 26.746 60.130 3055 3057 1870 1872 1.314062e+09 0.000000e+00 1.170099e+10 0.00000 1 11.HB;11.HA 0 0 0 73 2673.094 905.839 2.000 2.000 3.145 7.548 4661.506 1579.658 4.839 32.506 8.438 56.685 2672 2674 904 906 8.655962e+09 0.000000e+00 7.211034e+10 0.00000 1 4.HN1;5.H 0 0 0 74 906.481 660.501 2.000 2.000 7.546 8.159 1580.778 1151.823 9.604 33.822 16.748 58.980 905 907 659 661 1.533346e+09 0.000000e+00 1.388000e+10 0.00000 1 5.H;2.H 0 0 0 75 2937.746 907.105 2.000 2.000 2.486 7.545 5123.023 1581.866 14.837 32.754 25.874 57.118 2936 2938 906 908 2.987524e+09 0.000000e+00 2.665778e+10 0.00000 1 5.HB;5.H 0 0 0 76 3259.057 661.715 2.000 2.000 1.685 8.156 5683.344 1153.939 15.189 33.083 26.488 57.692 3258 3260 660 662 1.106543e+09 0.000000e+00 9.848619e+09 0.00000 1 ;2.H 0 0 0 77 3443.549 1634.175 2.000 2.000 1.226 5.733 6005.074 2849.776 12.868 35.345 22.441 61.637 3442 3444 1633 1635 2.132476e+09 0.000000e+00 1.888282e+10 0.00000 1 9.HB3;9.HA 0 0 0 78 2830.746 1016.005 2.000 2.000 2.752 7.274 4936.429 1771.773 5.095 32.732 8.885 57.080 2829 2831 1015 1017 2.560590e+09 0.000000e+00 2.149289e+10 0.00000 1 11.HN3;8.H 0 0 0 79 2395.491 662.080 2.000 2.000 3.837 8.155 4177.405 1154.577 10.314 33.064 17.986 57.660 2394 2396 661 663 1.783267e+09 0.000000e+00 1.574293e+10 0.00000 1 1.HB;2.H 0 0 0 80 3379.671 795.673 2.000 2.000 1.385 7.822 5893.678 1387.543 10.883 34.297 18.979 59.809 3378 3380 794 796 1.287684e+09 0.000000e+00 1.158080e+10 0.00000 1 6.HB2;7.H 0 0 0 81 1716.766 660.181 2.000 2.000 5.528 8.160 2993.802 1151.264 7.722 33.761 13.465 58.875 1715 1717 659 661 8.974664e+09 0.000000e+00 7.835487e+10 0.00000 1 1.HA;2.H 0 0 0 82 2052.963 907.105 2.000 2.000 4.690 7.545 3580.083 1581.866 12.149 32.602 21.186 56.853 2051 2053 906 908 1.587872e+09 0.000000e+00 1.385159e+10 0.00000 1 5.HA;5.H 0 0 0 83 795.495 795.362 2.000 2.000 7.823 7.823 1387.233 1387.001 8.831 32.776 15.400 57.156 794 796 794 796 9.509205e+10 0.000000e+00 8.438702e+11 0.00000 1 7.H;7.H 0 0 0 84 1017.882 1017.685 2.000 2.000 7.269 7.269 1775.046 1774.701 7.552 32.332 13.170 56.382 1016 1018 1016 1018 2.404504e+11 0.000000e+00 2.154297e+12 0.00000 1 8.H;8.H 0 0 0 85 3398.633 1630.779 2.000 2.000 1.338 5.742 5926.746 2843.853 22.051 33.077 38.453 57.682 3397 3399 1629 1631 8.795914e+08 0.000000e+00 7.873397e+09 0.00000 1 9.HG;9.HA 0 0 0 86 3375.080 2099.360 2.000 2.000 1.396 4.575 5885.673 3660.994 8.052 32.548 14.042 56.760 3374 3376 2098 2100 4.016439e+09 0.000000e+00 3.455097e+10 0.00000 1 7.QB;7.HA 0 0 0 87 2642.401 2026.846 2.000 2.000 3.222 4.755 4607.981 3534.539 16.025 33.556 27.945 58.517 2641 2643 2025 2027 5.860065e+09 0.000000e+00 6.554216e+10 0.00000 1 3.HA3;3.HA2 0 0 0 88 2606.196 1917.990 2.000 2.000 3.312 5.026 4544.845 3344.709 4.852 35.970 8.461 62.726 2605 2607 1916 1918 1.880097e+09 0.000000e+00 1.573516e+10 0.00000 1 6.HN2;6.HA 0 0 0 89 2831.531 1876.158 2.000 2.000 2.750 5.131 4937.799 3271.760 4.961 33.180 8.651 57.861 2830 2832 1875 1877 1.367065e+10 0.000000e+00 1.144270e+11 0.00000 1 11.HN3;10.HA 0 0 0 90 2606.768 2052.804 2.000 2.000 3.310 4.691 4545.842 3579.806 4.827 33.100 8.417 57.722 2605 2607 2051 2053 2.695083e+10 0.000000e+00 2.245657e+11 0.00000 1 6.HN2;5.HA 0 0 0 91 2831.155 1979.555 2.000 2.000 2.751 4.873 4937.143 3452.070 6.362 31.582 11.095 55.074 2830 2832 1978 1980 1.555431e+09 0.000000e+00 1.370708e+10 0.00000 1 11.HN3;8.HA 0 0 0 92 2666.511 1981.112 2.000 2.000 3.162 4.869 4650.026 3454.785 5.120 32.879 8.929 57.336 2665 2667 1980 1982 2.337220e+10 0.000000e+00 1.969205e+11 0.00000 1 9.HN1;8.HA 0 0 0 93 3416.393 1015.372 2.000 2.000 1.293 7.275 5957.716 1770.669 8.056 32.573 14.049 56.802 3415 3417 1014 1016 2.904621e+09 0.000000e+00 2.560701e+10 0.00000 1 8.HB3;8.H 0 0 0 94 1898.729 1898.414 2.000 2.000 5.074 5.075 3311.120 3310.572 12.296 33.199 21.442 57.895 1897 1899 1897 1899 1.009348e+11 0.000000e+00 8.857587e+11 0.00000 1 2.HA;2.HA 0 0 0 95 3112.490 1768.922 2.000 2.000 2.051 5.398 5427.751 3084.754 17.301 33.152 30.171 57.812 3111 3113 1767 1769 2.907275e+09 0.000000e+00 2.531433e+10 0.00000 1 4.HB2;4.HA 0 0 0 96 3262.736 1771.459 2.000 2.000 1.676 5.391 5689.761 3089.180 16.156 32.827 28.175 57.246 3261 3263 1770 1772 8.029503e+09 0.000000e+00 7.169098e+10 0.00000 1 4.HB3;4.HA 0 0 0 97 1768.220 1768.222 2.000 2.000 5.400 5.400 3083.532 3083.535 18.786 33.863 32.760 59.052 1767 1769 1767 1769 1.372677e+11 0.000000e+00 1.298581e+12 0.00000 1 4.HA;4.HA 0 0 0 98 1981.633 1981.692 2.000 2.000 4.868 4.868 3455.693 3455.796 12.097 33.095 21.096 57.714 1980 1982 1980 1982 1.099984e+11 0.000000e+00 9.794724e+11 0.00000 1 8.HA;8.HA 0 0 0 99 2025.801 2025.154 2.000 2.000 4.758 4.759 3532.716 3531.588 16.142 33.587 28.149 58.572 2024 2026 2024 2026 2.439761e+10 0.000000e+00 2.646455e+11 0.00000 1 3.HA2;3.HA2 0 0 0 100 2053.333 2053.392 2.000 2.000 4.689 4.689 3580.729 3580.832 12.517 32.919 21.828 57.406 2052 2054 2052 2054 1.126222e+11 0.000000e+00 9.874077e+11 0.00000 1 5.HA;5.HA 0 0 0 101 2098.957 2099.243 2.000 2.000 4.576 4.575 3660.291 3660.790 11.821 33.211 20.614 57.915 2097 2099 2098 2100 1.248903e+11 0.000000e+00 1.107801e+12 0.00000 1 7.HA;7.HA 0 0 0 102 2504.272 2504.374 2.000 2.000 3.566 3.566 4367.104 4367.281 7.385 32.291 12.879 56.311 2503 2505 2503 2505 2.907033e+11 0.000000e+00 2.784479e+12 0.00000 1 1.HN1;1.HN1 0 0 0 103 2553.458 2553.778 2.000 2.000 3.443 3.442 4452.878 4453.435 4.870 31.991 8.493 55.788 2552 2554 2552 2554 9.144675e+11 0.000000e+00 7.623523e+12 0.00000 1 3.HN3;3.HN3 0 0 0 104 2606.981 2607.006 2.000 2.000 3.310 3.310 4546.213 4546.257 5.364 31.986 9.354 55.779 2605 2607 2606 2608 6.900924e+11 0.000000e+00 5.872995e+12 0.00000 1 6.HN2;6.HN2 0 0 0 105 2666.211 2666.108 2.000 2.000 3.162 3.163 4649.504 4649.323 12.898 32.494 22.492 56.666 2665 2667 2665 2667 5.512757e+11 0.000000e+00 5.077960e+12 0.00000 1 9.HN1;9.HN1 0 0 0 106 2831.660 2831.441 2.000 2.000 2.750 2.751 4938.023 4937.641 5.048 32.033 8.803 55.862 2830 2832 2830 2832 8.022862e+11 0.000000e+00 6.715053e+12 0.00000 1 11.HN3;11.HN3 0 0 0 107 2949.715 2949.771 2.000 2.000 2.456 2.456 5143.895 5143.993 23.683 34.349 41.300 59.901 2948 2950 2948 2950 6.433748e+10 0.000000e+00 5.768566e+11 0.00000 1 1.HD22;1.HD22 0 0 0 108 3047.220 3046.987 2.000 2.000 2.213 2.214 5313.929 5313.524 22.977 35.937 40.068 62.668 3046 3048 3045 3047 7.083236e+10 0.000000e+00 6.217102e+11 0.00000 1 9.HB2;9.HB2 0 0 0 109 2665.965 3046.889 2.000 2.000 3.163 2.214 4649.075 5313.353 5.112 33.556 8.914 58.516 2664 2666 3045 3047 8.368128e+09 0.000000e+00 7.025541e+10 0.00000 1 9.HN1;9.HB2 0 0 0 110 3046.273 2665.435 2.000 2.000 2.215 3.164 5312.278 4648.149 12.864 32.323 22.433 56.367 3045 3047 2664 2666 3.782640e+09 0.000000e+00 3.258987e+10 0.00000 1 9.HB2;9.HN1 0 0 0 111 3079.720 3078.832 2.000 2.000 2.132 2.134 5370.605 5369.058 19.733 34.355 34.411 59.910 3078 3080 3077 3079 5.407831e+10 0.000000e+00 4.721603e+11 0.00000 1 6.HB3;6.HB3 0 0 0 112 2642.937 2554.351 2.000 2.000 3.220 3.441 4608.916 4454.435 15.710 32.145 27.396 56.057 2641 2643 2553 2555 3.087532e+09 0.000000e+00 3.088607e+10 0.00000 1 3.HA3;3.HN3 0 0 0 113 3058.425 3058.412 2.000 2.000 2.185 2.185 5333.470 5333.448 14.312 34.375 24.959 59.946 3057 3059 3057 3059 1.278734e+11 0.000000e+00 1.149103e+12 0.00000 1 11.HB;11.HB 0 0 0 114 2832.800 3061.298 2.000 2.000 2.747 2.178 4940.012 5338.480 5.772 34.859 10.066 60.789 2831 2833 3060 3062 1.208179e+10 0.000000e+00 1.045735e+11 0.00000 1 11.HN3;11.HB 0 0 0 115 3058.786 2833.037 2.000 2.000 2.184 2.747 5334.100 4940.424 15.303 32.493 26.687 56.664 3057 3059 2832 2834 6.187352e+09 0.000000e+00 5.517584e+10 0.00000 1 11.HB;11.HN3 0 0 0 116 2606.815 3081.015 2.000 2.000 3.310 2.129 4545.924 5372.863 4.840 33.931 8.440 59.171 2605 2607 3080 3082 1.077769e+10 0.000000e+00 8.984812e+10 0.00000 1 6.HN2;6.HB3 0 0 0 117 3081.631 2607.031 2.000 2.000 2.127 3.310 5373.939 4546.302 16.896 32.124 29.463 56.020 3080 3082 2606 2608 3.766845e+09 0.000000e+00 3.373800e+10 0.00000 1 6.HB3;6.HN2 0 0 0 118 3114.573 3114.198 2.000 2.000 2.045 2.046 5431.384 5430.730 20.552 34.099 35.839 59.464 3113 3115 3113 3115 4.930336e+10 0.000000e+00 4.402387e+11 0.00000 1 4.HB2;4.HB2 0 0 0 119 3193.737 3193.574 2.000 2.000 1.848 1.849 5569.435 5569.151 15.478 34.017 26.992 59.322 3192 3194 3192 3194 7.546798e+10 0.000000e+00 6.731887e+11 0.00000 1 6.HG;6.HG 0 0 0 120 3233.590 3233.495 2.000 2.000 1.749 1.749 5638.933 5638.768 15.928 38.494 27.777 67.129 3232 3234 3232 3234 4.726083e+10 0.000000e+00 4.213882e+11 0.00000 1 2.HB2;2.HB2 0 0 0 121 3259.271 3259.095 2.000 2.000 1.685 1.685 5683.717 5683.410 19.886 34.724 34.678 60.554 3258 3260 3258 3260 2.409979e+11 0.000000e+00 2.158092e+12 0.00000 1 1.HD23;1.HD23 0 0 0 122 2504.433 3258.559 2.000 2.000 3.565 1.687 4367.385 5682.475 5.952 33.799 10.379 58.940 2503 2505 3257 3259 5.094769e+09 0.000000e+00 4.454813e+10 0.00000 1 1.HN1;1.HD23 0 0 0 123 3266.157 3266.316 2.000 2.000 1.668 1.667 5695.726 5696.002 8.867 33.622 15.463 58.631 3265 3267 3265 3267 5.176518e+11 0.000000e+00 4.677760e+12 0.00000 1 4.HB3;4.HB3 0 0 0 124 2673.170 3265.503 2.000 2.000 3.145 1.669 4661.638 5694.586 4.770 34.373 8.319 59.942 2672 2674 3264 3266 9.603383e+09 0.000000e+00 7.987115e+10 0.00000 1 4.HN1;4.HB3 0 0 0 125 3259.256 2504.807 2.000 2.000 1.685 3.564 5683.691 4368.037 10.666 31.713 18.600 55.303 3258 3260 2503 2505 3.222602e+09 0.000000e+00 2.852995e+10 0.00000 1 1.HD23;1.HN1 0 0 0 126 3375.778 3376.258 2.000 2.000 1.395 1.393 5886.890 5887.726 9.221 32.997 16.080 57.543 3374 3376 3375 3377 3.253092e+11 0.000000e+00 2.876457e+12 0.00000 1 6.HB2;6.HB2 0 0 0 127 2606.436 3378.875 2.000 2.000 3.311 1.387 4545.263 5892.291 5.006 33.199 8.730 57.895 2605 2607 3377 3379 6.228214e+09 0.000000e+00 5.228039e+10 0.00000 1 6.HN2;6.HB2 0 0 0 128 3263.530 2672.558 2.000 2.000 1.674 3.147 5691.144 4660.571 8.240 31.770 14.369 55.402 3262 3264 2671 2673 4.075749e+09 0.000000e+00 3.527895e+10 0.00000 1 4.HB3;4.HN1 0 0 0 129 3399.176 3397.603 2.000 2.000 1.336 1.340 5927.692 5924.950 50.730 36.437 88.466 63.541 3398 3400 3396 3398 7.108035e+10 0.000000e+00 6.396346e+11 0.00000 1 9.HG;9.HG 0 0 0 130 3439.077 3438.439 2.000 2.000 1.237 1.238 5997.274 5996.162 8.218 32.297 14.331 56.321 3438 3440 3437 3439 3.248126e+12 0.000000e+00 2.871910e+13 0.00000 1 9.HB3;9.HB3 0 0 0 131 3047.954 3438.641 2.000 2.000 2.211 1.238 5315.210 5996.515 17.966 34.506 31.331 60.173 3046 3048 3437 3439 8.833466e+09 0.000000e+00 7.834331e+10 0.00000 1 9.HB2;9.HB3 0 0 0 132 3437.691 3048.066 2.000 2.000 1.240 2.211 5994.858 5315.406 12.007 36.914 20.939 64.373 3436 3438 3047 3049 9.548333e+09 0.000000e+00 8.282155e+10 0.00000 1 9.HB3;9.HB2 0 0 0 133 3568.152 3568.138 2.000 2.000 0.915 0.915 6222.363 6222.339 22.633 33.463 39.469 58.354 3567 3569 3567 3569 1.987972e+11 0.000000e+00 1.836368e+12 0.00000 1 5.QG2;5.QG2 0 0 0 134 3490.047 3489.964 2.000 2.000 1.110 1.110 6086.159 6086.015 7.626 32.340 13.298 56.397 3489 3491 3488 3490 3.882675e+11 0.000000e+00 3.408792e+12 0.00000 1 5.QG1;5.QG1 0 0 0 135 3428.735 3428.459 2.000 2.000 1.263 1.263 5979.239 5978.758 6.478 32.461 11.296 56.607 3427 3429 3427 3429 8.299233e+11 0.000000e+00 7.157933e+12 0.00000 1 8.HB3;8.HB3 0 0 0 136 2937.700 2937.877 2.000 2.000 2.486 2.486 5122.942 5123.250 23.470 34.232 40.929 59.695 2936 2938 2936 2938 7.188991e+10 0.000000e+00 6.428783e+11 0.00000 1 5.HB;5.HB 0 0 0 137 2394.799 2394.384 2.000 2.000 3.839 3.840 4176.198 4175.475 11.180 35.863 19.497 62.540 2393 2395 2393 2395 7.386835e+10 0.000000e+00 6.533320e+11 0.00000 1 1.HB;1.HB 0 0 0 138 1917.737 1917.010 2.000 2.000 5.027 5.029 3344.268 3343.001 11.892 32.882 20.739 57.342 1916 1918 1916 1918 8.587811e+10 0.000000e+00 7.649410e+11 0.00000 1 6.HA;6.HA 0 0 0 139 3264.727 3114.625 2.000 2.000 1.671 2.045 5693.232 5431.476 7.192 34.064 12.542 59.403 3263 3265 3113 3115 1.419159e+10 0.000000e+00 1.217271e+11 0.00000 1 4.HB3;4.HB2 0 0 0 140 3113.525 3265.125 2.000 2.000 2.048 1.670 5429.556 5693.926 12.894 34.036 22.486 59.354 3112 3114 3264 3266 1.258947e+10 0.000000e+00 1.092811e+11 0.00000 1 4.HB2;4.HB3 0 0 0 141 3257.957 2949.254 2.000 2.000 1.688 2.457 5681.426 5143.091 11.220 33.807 19.566 58.954 3256 3258 2948 2950 9.987621e+09 0.000000e+00 8.858970e+10 0.00000 1 1.HD23;1.HD22 0 0 0 142 2949.773 3258.004 2.000 2.000 2.456 1.688 5143.996 5681.509 12.297 33.173 21.444 57.849 2948 2950 3257 3259 8.724218e+09 0.000000e+00 7.843752e+10 0.00000 1 1.HD22;1.HD23 0 0 0 143 1714.745 1917.279 2.000 2.000 5.533 5.028 2990.278 3343.469 7.026 35.090 12.253 61.192 1713 1715 1916 1918 3.604251e+09 0.000000e+00 3.136776e+10 0.00000 1 1.HA;6.HA 0 0 0 144 1918.148 1714.681 2.000 2.000 5.026 5.533 3344.984 2990.167 11.704 32.478 20.411 56.637 1917 1919 1713 1715 2.241364e+09 0.000000e+00 1.994981e+10 0.00000 1 6.HA;1.HA 0 0 0 145 1871.802 3513.054 2.000 2.000 5.141 1.053 3264.164 6126.280 11.963 34.436 20.861 60.052 1870 1872 3512 3514 2.060419e+09 0.000000e+00 1.795221e+10 0.00000 1 11.HA;11.HG1* 0 0 0 146 1872.627 3577.443 2.000 2.000 5.139 0.892 3265.603 6238.566 11.338 34.663 19.772 60.448 1871 1873 3576 3578 4.336419e+09 0.000000e+00 3.671822e+10 0.00000 1 11.HA;11.HG2* 0 0 0 147 3512.777 1871.974 2.000 2.000 1.053 5.141 6125.797 3264.464 7.532 34.357 13.136 59.913 3511 3513 1870 1872 2.652799e+09 0.000000e+00 2.326302e+10 0.00000 1 11.HG1*;11.HA 0 0 0 148 3578.521 1871.772 2.000 2.000 0.889 5.142 6240.445 3264.112 7.548 32.725 13.162 57.067 3577 3579 1870 1872 4.145218e+09 0.000000e+00 3.622306e+10 0.00000 1 11.HG2*;11.HA 0 0 0 149 3513.822 3513.649 2.000 2.000 1.051 1.051 6127.619 6127.318 8.014 32.551 13.976 56.764 3512 3514 3512 3514 4.447415e+11 0.000000e+00 3.902795e+12 0.00000 1 11.HG1*;11.HG1* 0 0 0 150 3577.392 3577.334 2.000 2.000 0.892 0.892 6238.476 6238.375 17.979 32.996 31.352 57.540 3576 3578 3576 3578 5.322562e+11 0.000000e+00 4.699525e+12 0.00000 1 11.HG2*;11.HG2* 0 0 0 151 2504.818 3513.102 2.000 2.000 3.564 1.052 4368.056 6126.364 5.044 32.991 8.796 57.532 2503 2505 3512 3514 4.213539e+09 0.000000e+00 3.536981e+10 0.00000 1 1.HN1;11.HG1* 0 0 0 152 2504.059 3579.836 2.000 2.000 3.566 0.886 4366.733 6242.738 4.749 32.707 8.281 57.037 2503 2505 3578 3580 2.150007e+09 0.000000e+00 1.788838e+10 0.00000 1 1.HN1;11.HG2* 0 0 0 153 3512.768 2504.807 2.000 2.000 1.053 3.564 6125.781 4368.037 7.956 31.002 13.873 54.063 3511 3513 2503 2505 2.815590e+09 0.000000e+00 2.475452e+10 0.00000 1 11.HG1*;1.HN1 0 0 0 154 3579.370 2506.944 2.000 2.000 0.887 3.559 6241.925 4371.763 8.450 30.574 14.736 53.318 3578 3580 2505 2507 9.138340e+08 0.000000e+00 8.049492e+09 0.00000 1 11.HG2*;1.HN1 0 0 0 155 2832.607 3579.937 2.000 2.000 2.748 0.886 4939.674 6242.915 5.925 33.862 10.332 59.050 2831 2833 3578 3580 6.323634e+09 0.000000e+00 5.475828e+10 0.00000 1 11.HN3;11.HG2* 0 0 0 156 2832.178 3514.066 2.000 2.000 2.749 1.050 4938.927 6128.044 4.665 32.950 8.136 57.460 2831 2833 3513 3515 1.364689e+09 0.000000e+00 1.130342e+10 0.00000 1 11.HN3;11.HG1* 0 0 0 157 3579.013 2836.690 2.000 2.000 0.888 2.738 6241.304 4946.795 7.809 32.349 13.618 56.412 3578 3580 2835 2837 8.444215e+09 0.000000e+00 7.399499e+10 0.00000 1 11.HG2*;11.HN3 0 0 0 158 3514.691 2835.491 2.000 2.000 1.049 2.741 6129.135 4944.704 8.820 30.393 15.381 53.001 3513 3515 2834 2836 1.452343e+09 0.000000e+00 1.282320e+10 0.00000 1 11.HG1*;11.HN3 0 0 0 159 1715.299 3632.618 2.000 2.000 5.531 0.755 2991.243 6334.782 7.098 34.628 12.377 60.386 1714 1716 3631 3633 2.158854e+09 0.000000e+00 1.879091e+10 0.00000 1 1.HA;1.HD13 0 0 0 160 3631.560 1716.488 2.000 2.000 0.757 5.528 6332.938 2993.317 6.945 31.784 12.111 55.427 3630 3632 1715 1717 2.114978e+09 0.000000e+00 1.834572e+10 0.00000 1 1.HD13;1.HA 0 0 0 161 3631.190 3630.958 2.000 2.000 0.758 0.759 6332.294 6331.888 7.072 32.397 12.332 56.496 3630 3632 3629 3631 2.969048e+11 0.000000e+00 2.577854e+12 0.00000 1 1.HD13;1.HD13 0 0 0 162 1916.771 3631.076 2.000 2.000 5.029 0.759 3342.584 6332.094 11.799 76.952 20.576 134.194 1915 1917 3630 3632 1.054540e+09 0.000000e+00 9.385607e+09 0.00000 1 6.HA;1.HD13 0 0 0 163 3630.984 1917.914 2.000 2.000 0.759 5.027 6331.934 3344.576 6.991 33.088 12.191 57.701 3629 3631 1916 1918 1.647116e+09 0.000000e+00 1.427069e+10 0.00000 1 1.HD13;6.HA 0 0 0 164 3258.744 3631.579 2.000 2.000 1.686 0.757 5682.799 6332.971 10.112 31.802 17.634 55.458 3257 3259 3630 3632 2.383020e+09 0.000000e+00 2.104928e+10 0.00000 1 1.HD23;1.HD13 0 0 0 166 2505.101 3629.881 2.000 2.000 3.564 0.762 4368.549 6330.010 5.092 27.437 8.880 47.845 2504 2506 3628 3630 8.671724e+08 0.000000e+00 7.225770e+09 0.00000 1 1.HN1;1.HD13 0 0 0 167 3631.013 2504.095 2.000 2.000 0.759 3.566 6331.983 4366.795 7.563 30.591 13.189 53.347 3630 3632 2503 2505 7.094272e+08 0.000000e+00 6.188663e+09 0.00000 1 1.HD13;1.HN1 0 0 0 168 1768.249 3569.605 2.000 2.000 5.399 0.912 3083.582 6224.896 15.026 33.939 26.204 59.186 1767 1769 3568 3570 1.517978e+09 0.000000e+00 1.405239e+10 0.00000 1 4.HA;4.HD1* 0 0 0 169 3573.863 3573.842 2.000 2.000 0.901 0.901 6232.322 6232.285 17.505 33.231 30.527 57.950 3572 3574 3572 3574 6.899413e+11 0.000000e+00 6.298457e+12 0.00000 1 4.HD1*;4.HD1* 0 0 0 170 3567.631 1768.115 2.000 2.000 0.917 5.400 6221.455 3083.348 7.628 33.969 13.302 59.238 3566 3568 1767 1769 3.426845e+09 0.000000e+00 3.005615e+10 0.00000 1 4.HD1*;4.HA 0 0 0 171 1877.331 1877.113 2.000 2.000 5.128 5.128 3273.805 3273.426 16.262 33.115 28.359 57.748 1876 1878 1876 1878 9.123945e+10 0.000000e+00 8.440325e+11 0.00000 1 10.HA;10.HA 0 0 0 172 1877.397 3094.722 2.000 2.000 5.128 2.095 3273.921 5396.768 9.474 37.155 16.522 64.794 1876 1878 3093 3095 1.586823e+09 0.000000e+00 1.396628e+10 0.00000 1 10.HA;10.HB2 0 0 0 173 3097.179 3095.112 2.000 2.000 2.089 2.094 5401.052 5397.447 29.491 34.050 51.428 59.379 3096 3098 3094 3096 4.680466e+10 0.000000e+00 4.189820e+11 0.00000 1 10.HB2;10.HB2 0 0 0 174 3095.242 1876.814 2.000 2.000 2.093 5.129 5397.674 3272.904 16.405 33.158 28.609 57.823 3094 3096 1875 1877 9.908388e+08 0.000000e+00 8.898839e+09 0.00000 1 10.HB2;10.HA 0 0 0 175 1632.556 3096.032 2.000 2.000 5.738 2.092 2846.952 5399.051 12.049 93.543 21.013 163.126 1631 1633 3095 3097 3.668378e+08 0.000000e+00 3.258319e+09 0.00000 1 9.HA;10.HB2 0 0 0 176 3095.847 1631.384 2.000 2.000 2.092 5.740 5398.729 2844.908 16.173 33.102 28.203 57.725 3094 3096 1630 1632 2.763981e+08 0.000000e+00 2.474541e+09 0.00000 1 10.HB2;9.HA 0 0 0 177 2938.893 3491.722 2.000 2.000 2.483 1.106 5125.023 6089.080 14.646 32.988 25.540 57.526 2937 2939 3490 3492 2.863694e+09 0.000000e+00 2.551579e+10 0.00000 1 5.HB;5.QG1 0 0 0 178 3489.618 2938.196 2.000 2.000 1.111 2.485 6085.410 5123.806 7.335 34.046 12.792 59.371 3488 3490 2937 2939 5.359174e+09 0.000000e+00 4.699295e+10 0.00000 1 5.QG1;5.HB 0 0 0 179 3095.945 2838.345 2.000 2.000 2.092 2.734 5398.899 4949.682 16.562 32.448 28.883 56.584 3094 3096 2837 2839 1.547239e+09 0.000000e+00 1.388000e+10 0.00000 1 10.HB2;10.HN1 0 0 0 180 2840.005 3095.044 2.000 2.000 2.729 2.094 4952.575 5397.328 5.038 34.779 8.785 60.650 2839 2841 3094 3096 3.338273e+09 0.000000e+00 2.803132e+10 0.00000 1 10.HN1;10.HB2 0 0 0 181 1876.753 3402.900 2.000 2.000 5.129 1.327 3272.797 5934.187 9.539 43.047 16.635 75.068 1875 1877 3401 3403 1.810825e+09 0.000000e+00 1.594399e+10 0.00000 1 10.HA;10.HB3 0 0 0 182 3403.017 3402.151 2.000 2.000 1.327 1.329 5934.392 5932.880 50.062 34.818 87.300 60.718 3402 3404 3401 3403 6.252498e+10 0.000000e+00 5.648486e+11 0.00000 1 10.HB3;10.HB3 0 0 0 183 3401.658 1876.209 2.000 2.000 1.330 5.131 5932.021 3271.849 17.066 33.476 29.761 58.377 3400 3402 1875 1877 1.155695e+09 0.000000e+00 1.040482e+10 0.00000 1 10.HB3;10.HA 0 0 0 184 906.850 2394.607 2.000 2.000 7.545 3.839 1581.421 4175.863 9.445 34.871 16.470 60.810 905 907 2393 2395 4.767089e+08 0.000000e+00 4.252336e+09 0.00000 1 5.H;1.HB 0 0 0 185 2396.124 906.472 2.000 2.000 3.835 7.546 4178.509 1580.762 11.209 32.931 19.547 57.427 2395 2397 905 907 3.861381e+08 0.000000e+00 3.412099e+09 0.00000 1 1.HB;5.H 0 0 0 186 662.393 2943.635 2.000 2.000 8.155 2.471 1155.121 5133.291 11.131 36.407 19.410 63.489 661 663 2942 2944 1.191903e+09 0.000000e+00 1.068502e+10 0.00000 1 2.H;5.HB 0 0 0 187 664.110 1913.581 2.000 2.000 8.150 5.037 1158.116 3337.021 11.419 49.456 19.914 86.244 663 665 1912 1914 9.886433e+08 0.000000e+00 9.073132e+09 0.00000 1 2.H;6.HA 0 0 0 188 1915.571 662.080 2.000 2.000 5.032 8.155 3340.491 1154.577 11.898 34.683 20.748 60.483 1914 1916 661 663 4.683530e+08 0.000000e+00 4.172972e+09 0.00000 1 6.HA;2.H 0 0 0 189 1017.076 3192.334 2.000 2.000 7.271 1.852 1773.640 5566.989 9.353 33.547 16.311 58.501 1016 1018 3191 3193 1.874002e+09 0.000000e+00 1.647333e+10 0.00000 1 8.H;6.HG 0 0 0 190 1767.417 906.472 2.000 2.000 5.402 7.546 3082.130 1580.762 14.497 32.175 25.281 56.109 1766 1768 905 907 1.123910e+09 0.000000e+00 1.056096e+10 0.00000 1 4.HA;5.H 0 0 0 191 1917.553 2949.912 2.000 2.000 5.028 2.456 3343.947 5144.239 11.672 34.063 20.355 59.402 1916 1918 2948 2950 9.289400e+08 0.000000e+00 8.268218e+09 0.00000 1 6.HA;1.HD22 0 0 0 192 1632.173 2665.358 2.000 2.000 5.738 3.164 2846.284 4648.016 12.720 32.073 22.183 55.930 1631 1633 2664 2666 6.357647e+08 0.000000e+00 5.772149e+09 0.00000 1 9.HA;9.HN1 0 0 0 193 2950.848 1917.753 2.000 2.000 2.453 5.027 5145.870 3344.295 12.770 33.765 22.269 58.882 2949 2951 1916 1918 7.988838e+08 0.000000e+00 7.140049e+09 0.00000 1 1.HD22;6.HA 0 0 0 194 3376.046 1917.753 2.000 2.000 1.394 5.027 5887.358 3344.295 13.378 34.215 23.329 59.667 3375 3377 1916 1918 1.777893e+09 0.000000e+00 1.579562e+10 0.00000 1 6.HB2;6.HA 0 0 0 195 3193.438 1018.572 2.000 2.000 1.849 7.267 5568.914 1776.248 14.567 32.716 25.403 57.053 3192 3194 1017 1019 1.249935e+09 0.000000e+00 1.113843e+10 0.00000 1 6.HG;8.H 0 0 0 196 2939.013 663.980 2.000 2.000 2.483 8.151 5125.231 1157.889 17.725 33.349 30.909 58.156 2938 2940 662 664 7.932805e+08 0.000000e+00 7.081525e+09 0.00000 1 5.HB;2.H 0 0 0 197 905.133 3260.320 2.000 2.000 7.550 1.682 1578.426 5685.547 9.769 38.730 17.036 67.539 904 906 3259 3261 6.540493e+08 0.000000e+00 5.890769e+09 0.00000 1 5.H;1.HD23 0 0 0 198 2053.016 2936.697 2.000 2.000 4.690 2.488 3580.175 5121.192 10.723 33.552 18.700 58.511 2052 2054 2935 2937 1.500742e+09 0.000000e+00 1.316933e+10 0.00000 1 5.HA;5.HB 0 0 0 199 2936.972 2052.632 2.000 2.000 2.488 4.691 5121.673 3579.507 14.488 33.784 25.265 58.915 2935 2937 2051 2053 1.141506e+09 0.000000e+00 1.017705e+10 0.00000 1 5.HB;5.HA 0 0 0 200 795.130 663.174 2.000 2.000 7.824 8.153 1386.597 1156.484 8.525 38.325 14.866 66.834 794 796 662 664 5.448008e+08 0.000000e+00 4.895015e+09 0.00000 1 7.H;2.H 0 0 0 201 2553.624 2642.673 2.000 2.000 3.443 3.221 4453.166 4608.456 5.452 27.670 9.508 48.253 2552 2554 2641 2643 1.214743e+10 0.000000e+00 1.033237e+11 0.00000 1 3.HN3;3.HA3 0 0 0 202 2641.870 2642.212 2.000 2.000 3.223 3.222 4607.055 4607.652 16.988 34.486 29.625 60.139 2640 2642 2641 2643 2.742878e+10 0.000000e+00 2.989846e+11 0.00000 1 3.HA3;3.HA3 0 0 0 203 662.656 793.858 2.000 2.000 8.154 7.827 1155.581 1384.378 11.522 44.047 20.092 76.812 661 663 792 794 3.422945e+08 0.000000e+00 3.443524e+09 0.00000 1 2.H;7.H 0 0 0 204 1715.338 2501.946 2.000 2.000 5.531 3.572 2991.311 4363.048 7.015 32.710 12.233 57.042 1714 1716 2500 2502 1.314587e+09 0.000000e+00 1.143767e+10 0.00000 1 1.HA;1.HN1 0 0 0 205 2504.508 3058.121 2.000 2.000 3.565 2.186 4367.516 5332.939 5.162 34.612 9.002 60.358 2503 2505 3057 3059 3.859055e+09 0.000000e+00 3.250110e+10 0.00000 1 1.HN1;11.HB 0 0 0 206 3057.934 2504.912 2.000 2.000 2.186 3.564 5332.614 4368.220 11.875 35.865 20.708 62.544 3056 3058 2503 2505 1.895596e+09 0.000000e+00 1.678885e+10 0.00000 1 11.HB;1.HN1 0 0 0 207 2607.605 2940.519 2.000 2.000 3.308 2.479 4547.302 5127.858 6.060 29.049 10.567 50.657 2606 2608 2939 2941 1.703444e+09 0.000000e+00 1.452324e+10 0.00000 1 6.HN2;5.HB 0 0 0 208 2937.686 2606.779 2.000 2.000 2.486 3.310 5122.918 4545.863 15.537 32.909 27.095 57.388 2936 2938 2605 2607 7.516324e+08 0.000000e+00 6.695846e+09 0.00000 1 5.HB;6.HN2 0 0 0 209 2024.519 2552.969 2.000 2.000 4.761 3.444 3530.481 4452.025 16.310 31.308 28.442 54.597 2023 2025 2551 2553 6.263603e+08 0.000000e+00 6.661669e+09 0.00000 1 3.HA2;3.HN3 0 0 0 210 2552.859 2025.456 2.000 2.000 3.445 4.759 4451.833 3532.115 4.772 32.652 8.321 56.941 2551 2553 2024 2026 3.716710e+09 0.000000e+00 3.089718e+10 0.00000 1 3.HN3;3.HA2 0 0 0 211 2672.351 3114.372 2.000 2.000 3.147 2.046 4660.211 5431.034 5.427 33.718 9.464 58.800 2671 2673 3113 3115 1.725202e+09 0.000000e+00 1.470995e+10 0.00000 1 4.HN1;4.HB2 0 0 0 212 2839.163 2838.829 2.000 2.000 2.731 2.732 4951.108 4950.525 4.884 31.990 8.516 55.786 2838 2840 2837 2839 9.702453e+11 0.000000e+00 8.101921e+12 0.00000 1 10.HN1;10.HN1 0 0 0 213 3112.757 2672.926 2.000 2.000 2.050 3.146 5428.218 4661.213 13.238 32.461 23.085 56.607 3111 3113 2671 2673 8.992195e+08 0.000000e+00 7.774110e+09 0.00000 1 4.HB2;4.HN1 0 0 0 214 1917.643 3377.181 2.000 2.000 5.027 1.391 3344.103 5889.337 11.752 33.999 20.495 59.289 1916 1918 3376 3378 2.076148e+09 0.000000e+00 1.849124e+10 0.00000 1 6.HA;6.HB2 0 0 0 215 3193.480 1916.163 2.000 2.000 1.849 5.031 5568.988 3341.523 14.756 34.558 25.733 60.264 3192 3194 1915 1917 5.498798e+08 0.000000e+00 4.898095e+09 0.00000 1 6.HG;6.HA 0 0 0 216 2830.226 3375.597 2.000 2.000 2.754 1.395 4935.522 5886.574 6.013 38.972 10.487 67.962 2829 2831 3374 3376 2.252276e+09 0.000000e+00 1.951931e+10 0.00000 1 11.HN3;6.HB2 0 0 0 217 3376.351 2831.689 2.000 2.000 1.393 2.750 5887.889 4938.073 8.826 32.117 15.391 56.008 3375 3377 2830 2832 1.884783e+09 0.000000e+00 1.677990e+10 0.00000 1 6.HB2;11.HN3 0 0 0 218 1979.846 3413.406 2.000 2.000 4.872 1.301 3452.578 5952.508 10.575 34.675 18.441 60.468 1978 1980 3412 3414 2.970911e+09 0.000000e+00 2.607245e+10 0.00000 1 8.HA;8.HB3 0 0 0 219 2665.297 3411.884 2.000 2.000 3.165 1.305 4647.910 5949.854 5.311 60.738 9.261 105.918 2664 2666 3410 3412 5.183472e+09 0.000000e+00 4.411707e+10 0.00000 1 9.HN1;8.HB3 0 0 0 220 3416.696 2665.456 2.000 2.000 1.293 3.164 5958.245 4648.187 8.121 31.930 14.162 55.682 3415 3417 2664 2666 3.201499e+09 0.000000e+00 2.825617e+10 0.00000 1 8.HB3;9.HN1 0 0 0 221 3094.444 3400.776 2.000 2.000 2.095 1.332 5396.281 5930.482 17.696 33.895 30.859 59.108 3093 3095 3399 3401 7.240090e+09 0.000000e+00 6.502606e+10 0.00000 1 10.HB2;10.HB3 0 0 0 222 3403.556 3094.855 2.000 2.000 1.325 2.094 5935.330 5396.999 16.296 33.920 28.418 59.152 3402 3404 3093 3095 7.175274e+09 0.000000e+00 6.432326e+10 0.00000 1 10.HB3;10.HB2 0 0 0 223 2839.945 3401.520 2.000 2.000 2.730 1.330 4952.472 5931.780 4.793 33.487 8.358 58.396 2838 2840 3400 3402 5.012488e+09 0.000000e+00 4.176914e+10 0.00000 1 10.HN1;10.HB3 0 0 0 224 3401.638 2838.162 2.000 2.000 1.330 2.734 5931.985 4949.362 17.381 31.575 30.310 55.063 3400 3402 2837 2839 1.844773e+09 0.000000e+00 1.659922e+10 0.00000 1 10.HB3;10.HN1 0 0 0 225 1714.584 3376.320 2.000 2.000 5.533 1.393 2989.997 5887.834 7.175 32.845 12.513 57.277 1713 1715 3375 3377 4.911268e+08 0.000000e+00 4.275864e+09 0.00000 1 1.HA;6.HB2 0 0 0 226 1714.944 3058.882 2.000 2.000 5.532 2.184 2990.625 5334.267 7.082 36.088 12.350 62.932 1713 1715 3057 3059 2.309554e+09 0.000000e+00 2.011431e+10 0.00000 1 1.HA;11.HB 0 0 0 227 3257.540 2393.837 2.000 2.000 1.689 3.841 5680.699 4174.521 11.443 35.110 19.956 61.228 3256 3258 2392 2394 2.756477e+09 0.000000e+00 2.444663e+10 0.00000 1 1.HD23;1.HB 0 0 0 228 3630.879 2395.876 2.000 2.000 0.759 3.836 6331.751 4178.076 6.806 34.785 11.868 60.660 3629 3631 2394 2396 2.005172e+09 0.000000e+00 1.735118e+10 0.00000 1 1.HD13;1.HB 0 0 0 231 3056.484 3513.473 2.000 2.000 2.190 1.052 5330.085 6127.010 15.475 35.259 26.986 61.486 3055 3057 3512 3514 1.982726e+09 0.000000e+00 1.768518e+10 0.00000 1 11.HB;11.HG1* 0 0 0 232 3512.330 3057.626 2.000 2.000 1.054 2.187 6125.018 5332.077 6.647 35.276 11.591 61.516 3511 3513 3056 3058 4.065100e+09 0.000000e+00 3.486758e+10 0.00000 1 11.HG1*;11.HB 0 0 0 233 3577.976 3058.442 2.000 2.000 0.891 2.185 6239.494 5333.499 7.193 34.307 12.544 59.826 3576 3578 3057 3059 6.455132e+09 0.000000e+00 5.653211e+10 0.00000 1 11.HG2*;11.HB 0 0 0 234 3057.346 3577.501 2.000 2.000 2.188 0.892 5331.589 6238.667 15.297 33.464 26.676 58.356 3056 3058 3576 3578 3.437953e+09 0.000000e+00 3.066875e+10 0.00000 1 11.HB;11.HG2* 0 0 0 235 3057.952 1716.337 2.000 2.000 2.186 5.529 5332.646 2993.054 11.445 32.316 19.959 56.354 3056 3058 1715 1717 1.404502e+09 0.000000e+00 1.243234e+10 0.00000 1 11.HB;1.HA 0 0 0 236 1714.887 2832.208 2.000 2.000 5.532 2.749 2990.525 4938.979 7.434 32.538 12.963 56.742 1713 1715 2831 2833 4.807066e+08 0.000000e+00 4.193452e+09 0.00000 1 1.HA;11.HN3 0 0 0 237 2397.048 3631.269 2.000 2.000 3.833 0.758 4180.120 6332.430 10.569 32.919 18.430 57.406 2396 2398 3630 3632 1.236959e+09 0.000000e+00 1.091555e+10 0.00000 1 1.HB;1.HD13 0 0 0 238 2395.346 3258.987 2.000 2.000 3.837 1.686 4177.151 5683.222 10.722 35.559 18.698 62.010 2394 2396 3257 3259 2.949612e+09 0.000000e+00 2.608123e+10 0.00000 1 1.HB;1.HD23 0 0 0 239 2949.219 2393.612 2.000 2.000 2.457 3.841 5143.030 4174.128 18.816 35.903 32.813 62.610 2948 2950 2392 2394 1.702593e+09 0.000000e+00 1.522699e+10 0.00000 1 1.HD22;1.HB 0 0 0 240 2394.949 2948.326 2.000 2.000 3.838 2.460 4176.460 5141.472 11.768 43.848 20.522 76.464 2393 2395 2947 2949 2.290778e+09 0.000000e+00 2.034378e+10 0.00000 1 1.HB;1.HD22 0 0 0 241 663.037 2552.335 2.000 2.000 8.153 3.446 1156.244 4450.919 11.559 32.359 20.158 56.430 662 664 2551 2553 4.597678e+08 0.000000e+00 4.235493e+09 0.00000 1 2.H;3.HN3 0 0 0 242 2025.897 904.170 2.000 2.000 4.758 7.552 3532.884 1576.748 16.200 33.091 28.250 57.706 2024 2026 903 905 1.718354e+08 0.000000e+00 1.854079e+09 0.00000 1 3.HA2;5.H 0 0 0 243 1770.770 2393.923 2.000 2.000 5.393 3.841 3087.977 4174.671 15.214 37.386 26.532 65.196 1769 1771 2392 2394 9.536799e+08 0.000000e+00 8.330478e+09 0.00000 1 1.HZ,1.HE;1.HB 0 0 0 244 1773.077 2949.398 2.000 2.000 5.387 2.457 3092.001 5143.342 7.911 33.735 13.795 58.830 1772 1774 2948 2950 2.397471e+09 0.000000e+00 2.099229e+10 0.00000 1 1.HZ,1.HE;1.HD22 0 0 0 245 905.414 1768.280 2.000 2.000 7.549 5.399 1578.917 3083.636 9.602 33.403 16.744 58.251 904 906 1767 1769 1.925153e+09 0.000000e+00 1.734443e+10 0.00000 1 5.H;4.HA 0 0 0 246 796.223 2606.278 2.000 2.000 7.821 3.312 1388.503 4544.988 8.951 32.013 15.609 55.826 795 797 2605 2607 3.093627e+08 0.000000e+00 2.761163e+09 0.00000 1 7.H;6.HN2 0 0 0 247 2052.433 3565.602 2.000 2.000 4.691 0.922 3579.159 6217.917 11.738 33.573 20.469 58.548 2051 2053 3564 3566 1.725825e+09 0.000000e+00 1.481330e+10 0.00000 1 5.HA;5.QG2 0 0 0 248 2938.817 3564.074 2.000 2.000 2.483 0.925 5124.889 6215.252 15.122 33.224 26.371 57.937 2937 2939 3563 3565 1.924596e+09 0.000000e+00 1.714858e+10 0.00000 1 5.HB;5.QG2 0 0 0 249 2606.715 3562.656 2.000 2.000 3.311 0.929 4545.750 6212.778 4.808 36.372 8.385 63.428 2605 2607 3561 3563 3.909026e+09 0.000000e+00 3.256068e+10 0.00000 1 6.HN2;5.QG2 0 0 0 250 3377.055 2606.627 2.000 2.000 1.391 3.311 5889.116 4545.596 14.910 32.132 26.001 56.034 3376 3378 2605 2607 2.565046e+09 0.000000e+00 2.271507e+10 0.00000 1 6.HB2;6.HN2 0 0 0 251 3489.868 2606.246 2.000 2.000 1.110 3.312 6085.846 4544.933 7.147 32.011 12.464 55.823 3488 3490 2605 2607 9.990308e+08 0.000000e+00 8.763998e+09 0.00000 1 5.QG1;6.HN2 0 0 0 252 3564.913 2605.948 2.000 2.000 0.923 3.312 6216.714 4544.413 8.436 32.377 14.710 56.460 3563 3565 2604 2606 2.458616e+09 0.000000e+00 2.177398e+10 0.00000 1 5.QG2;6.HN2 0 0 0 253 3565.807 2050.589 2.000 2.000 0.921 4.696 6218.274 3575.944 8.654 29.513 15.091 51.467 3564 3566 2049 2051 1.509491e+09 0.000000e+00 1.338088e+10 0.00000 1 5.QG2;5.HA 0 0 0 254 3564.781 2936.662 2.000 2.000 0.924 2.489 6216.485 5121.132 7.106 33.069 12.391 57.667 3563 3565 2935 2937 3.300262e+09 0.000000e+00 2.892130e+10 0.00000 1 5.QG2;5.HB 0 0 0 255 2605.762 3490.816 2.000 2.000 3.313 1.108 4544.089 6087.501 4.649 30.155 8.107 52.586 2604 2606 3489 3491 1.423344e+09 0.000000e+00 1.182597e+10 0.00000 1 6.HN2;5.QG1 0 0 0 256 3194.096 2606.465 2.000 2.000 1.847 3.311 5570.062 4545.315 14.475 32.198 25.242 56.148 3193 3195 2605 2607 3.321692e+08 0.000000e+00 2.954396e+09 0.00000 1 6.HG;6.HN2 0 0 0 257 2935.506 2672.250 2.000 2.000 2.491 3.147 5119.116 4660.034 17.235 32.666 30.055 56.965 2934 2936 2671 2673 4.411884e+08 0.000000e+00 3.928130e+09 0.00000 1 5.HB;4.HN1 0 0 0 258 3057.661 663.357 2.000 2.000 2.187 8.152 5332.138 1156.802 11.692 32.309 20.389 56.342 3056 3058 662 664 5.973934e+08 0.000000e+00 5.295210e+09 0.00000 1 11.HB;2.H 0 0 0 259 3233.569 662.971 2.000 2.000 1.749 8.153 5638.896 1156.129 15.664 31.899 27.315 55.628 3232 3234 661 663 4.888330e+08 0.000000e+00 4.358832e+09 0.00000 1 2.HB2;2.H 0 0 0 260 2552.520 660.751 2.000 2.000 3.446 8.159 4451.241 1152.258 4.716 35.320 8.224 61.593 2551 2553 659 661 1.115783e+09 0.000000e+00 9.263710e+09 0.00000 1 3.HN3;2.H 0 0 0 261 2665.620 1016.637 2.000 2.000 3.164 7.272 4648.472 1772.875 4.993 32.751 8.708 57.113 2664 2666 1015 1017 9.353626e+08 0.000000e+00 7.832601e+09 0.00000 1 9.HN1;8.H 0 0 0 262 3079.815 1019.267 2.000 2.000 2.132 7.265 5370.771 1777.460 15.503 33.547 27.036 58.501 3078 3080 1018 1020 3.970826e+08 0.000000e+00 3.458859e+09 0.00000 1 6.HB3;8.H 0 0 0 263 3327.752 1631.474 2.000 2.000 1.514 5.740 5803.139 2845.065 14.173 33.633 24.715 58.652 3326 3328 1630 1632 8.262451e+08 0.000000e+00 7.351501e+09 0.00000 1 10.HG;9.HA 0 0 0 264 3326.399 1875.800 2.000 2.000 1.518 5.132 5800.779 3271.135 14.616 33.579 25.488 58.558 3325 3327 1874 1876 6.697124e+08 0.000000e+00 5.968527e+09 0.00000 1 10.HG;10.HA 0 0 0 265 2949.570 1774.183 2.000 2.000 2.456 5.385 5143.642 3093.930 12.524 33.061 21.840 57.654 2948 2950 1773 1775 1.859191e+09 0.000000e+00 1.664523e+10 0.00000 1 1.HD22;1.HZ,1.HE 0 0 0 268 3490.667 2672.990 2.000 2.000 1.108 3.145 6087.240 4661.325 7.663 32.049 13.363 55.888 3489 3491 2671 2673 3.458269e+09 0.000000e+00 3.028343e+10 0.00000 1 5.QG1;4.HN1 0 0 0 269 3390.721 2666.068 2.000 2.000 1.357 3.163 5912.947 4649.253 15.949 32.361 27.813 56.432 3389 3391 2665 2667 1.608188e+09 0.000000e+00 1.435900e+10 0.00000 1 9.HG;9.HN1 0 0 0 270 3377.740 3079.610 2.000 2.000 1.390 2.132 5890.312 5370.414 14.993 36.950 26.146 64.436 3376 3378 3078 3080 8.159199e+09 0.000000e+00 7.217398e+10 0.00000 1 6.HB2;6.HB3 0 0 0 271 3231.931 2938.993 2.000 2.000 1.753 2.483 5636.041 5125.197 16.236 34.568 28.313 60.282 3230 3232 2937 2939 7.075267e+08 0.000000e+00 6.323798e+09 0.00000 1 2.HB2;5.HB 0 0 0 272 3080.930 3193.789 2.000 2.000 2.129 1.848 5372.716 5569.526 11.348 34.142 19.790 59.540 3079 3081 3192 3194 1.804370e+09 0.000000e+00 1.544765e+10 0.00000 1 6.HB3;6.HG 0 0 0 273 3193.424 3079.132 2.000 2.000 1.849 2.134 5568.890 5369.580 15.215 35.745 26.533 62.335 3192 3194 3078 3080 1.537671e+09 0.000000e+00 1.371043e+10 0.00000 1 6.HG;6.HB3 0 0 0 274 3080.498 3379.404 2.000 2.000 2.130 1.386 5371.962 5893.212 16.125 34.472 28.119 60.114 3079 3081 3378 3380 8.640889e+09 0.000000e+00 7.540513e+10 0.00000 1 6.HB3;6.HB2 0 0 0 275 2950.351 3630.697 2.000 2.000 2.454 0.760 5145.004 6331.433 11.578 101.896 20.191 177.693 2949 2951 3629 3631 3.658875e+08 0.000000e+00 3.253305e+09 0.00000 1 1.HD22;1.HD13 0 0 0 276 1876.142 3328.106 2.000 2.000 5.131 1.513 3271.732 5803.757 8.783 34.044 15.317 59.368 1875 1877 3327 3329 1.054736e+09 0.000000e+00 9.197584e+09 0.00000 1 10.HA;10.HG 0 0 0 277 662.969 3572.159 2.000 2.000 8.153 0.905 1156.125 6229.352 11.927 37.277 20.799 65.006 661 663 3571 3573 4.988273e+08 0.000000e+00 4.570481e+09 0.00000 1 2.H;2.HG3 0 0 0 278 662.536 3056.702 2.000 2.000 8.154 2.190 1155.371 5330.465 11.510 36.428 20.072 63.526 661 663 3055 3057 6.384845e+08 0.000000e+00 5.886050e+09 0.00000 1 2.H;11.HB 0 0 0 279 796.469 3579.312 2.000 2.000 7.820 0.888 1388.932 6241.825 9.260 49.315 16.148 85.999 795 797 3578 3580 7.110328e+08 0.000000e+00 6.356435e+09 0.00000 1 7.H;11.HG2* 0 0 0 280 3260.103 905.913 2.000 2.000 1.683 7.548 5685.169 1579.787 18.166 38.797 31.679 67.657 3259 3261 904 906 3.545498e+08 0.000000e+00 3.220570e+09 0.00000 1 4.HB3;5.H 0 0 0 281 1873.122 1872.651 2.000 2.000 5.138 5.139 3266.466 3265.645 11.914 33.176 20.776 57.854 1872 1874 1871 1873 1.838892e+11 0.000000e+00 1.573830e+12 0.00000 1 11.HA;11.HA 0 0 0 282 1894.889 3572.456 2.000 2.000 5.084 0.905 3304.423 6229.868 14.255 35.862 24.859 62.538 1893 1895 3571 3573 7.006454e+08 0.000000e+00 6.176604e+09 0.00000 1 2.HA;2.HG3 0 0 0 283 3571.933 3571.838 2.000 2.000 0.906 0.906 6228.957 6228.792 17.334 33.098 30.228 57.719 3570 3572 3570 3572 7.210495e+11 0.000000e+00 6.547954e+12 0.00000 1 2.HG3;2.HG3 0 0 0 285 1917.100 3590.488 2.000 2.000 5.029 0.860 3343.158 6261.314 12.044 74.979 21.003 130.753 1916 1918 3589 3591 1.141965e+09 0.000000e+00 1.016083e+10 0.00000 1 6.HA;6.HD2* 0 0 0 286 1917.421 3259.096 2.000 2.000 5.028 1.685 3343.716 5683.412 12.250 34.837 21.361 60.751 1916 1918 3258 3260 4.687135e+08 0.000000e+00 4.171301e+09 0.00000 1 6.HA;1.HD23 0 0 0 287 1916.883 2832.416 2.000 2.000 5.029 2.748 3342.779 4939.342 12.057 33.477 21.027 58.379 1915 1917 2831 2833 3.773563e+08 0.000000e+00 3.365994e+09 0.00000 1 6.HA;11.HN3 0 0 0 289 2839.622 3579.470 2.000 2.000 2.730 0.887 4951.908 6242.100 4.850 32.642 8.458 56.924 2838 2840 3578 3580 6.951272e+09 0.000000e+00 5.804923e+10 0.00000 1 10.HN1;11.HG2* 0 0 0 291 1766.233 3352.775 2.000 2.000 5.404 1.452 3080.066 5846.776 13.764 34.944 24.003 60.937 1765 1767 3351 3353 7.226655e+08 0.000000e+00 6.624084e+09 0.00000 1 4.HA;4.HG 0 0 0 293 3352.703 3353.341 2.000 2.000 1.452 1.450 5846.651 5847.762 15.294 34.107 26.671 59.478 3351 3353 3352 3354 8.590210e+10 0.000000e+00 7.658467e+11 0.00000 1 4.HG;4.HG 0 0 0 294 2672.662 3352.061 2.000 2.000 3.146 1.454 4660.753 5845.530 4.744 34.163 8.273 59.575 2671 2673 3351 3353 3.849978e+09 0.000000e+00 3.198625e+10 0.00000 1 4.HN1;4.HG 0 0 0 295 2672.662 3490.799 2.000 2.000 3.146 1.108 4660.753 6087.470 4.745 32.013 8.274 55.826 2671 2673 3489 3491 5.117673e+09 0.000000e+00 4.252398e+10 0.00000 1 4.HN1;5.QG1 0 0 0 296 2671.895 3562.204 2.000 2.000 3.148 0.930 4659.415 6211.990 5.050 47.154 8.807 82.230 2670 2672 3561 3563 1.206059e+09 0.000000e+00 1.011925e+10 0.00000 1 4.HN1;5.QG2 0 0 0 297 2672.718 2672.768 2.000 2.000 3.146 3.146 4660.851 4660.937 11.944 32.072 20.829 55.928 2671 2673 2671 2673 7.678161e+11 0.000000e+00 6.541873e+12 0.00000 1 4.HN1;4.HN1 0 0 0 298 1630.681 3521.310 2.000 2.000 5.742 1.032 2843.683 6140.677 13.046 112.492 22.751 196.171 1629 1631 3520 3522 4.497408e+08 0.000000e+00 4.155015e+09 0.00000 1 9.HA;9.HD1* 0 0 0 299 1631.114 3571.042 2.000 2.000 5.741 0.908 2844.437 6227.403 12.979 40.089 22.633 69.910 1630 1632 3570 3572 8.693023e+08 0.000000e+00 7.988118e+09 0.00000 1 9.HA;9.HD2* 0 0 0 300 1631.114 3510.066 2.000 2.000 5.741 1.060 2844.437 6121.070 13.015 43.722 22.697 76.245 1630 1632 3509 3511 5.448335e+08 0.000000e+00 5.022089e+09 0.00000 1 9.HA;10.HD1* 0 0 0 301 1631.360 3328.655 2.000 2.000 5.741 1.512 2844.866 5804.713 12.784 34.019 22.293 59.325 1630 1632 3327 3329 8.831304e+08 0.000000e+00 8.127513e+09 0.00000 1 9.HA;10.HG 0 0 0 302 2672.656 2027.620 2.000 2.000 3.146 4.753 4660.743 3535.888 4.828 34.427 8.420 60.037 2671 2673 2026 2028 1.650046e+10 0.000000e+00 1.374918e+11 0.00000 1 4.HN1;3.HA2 0 0 0 303 2024.793 2671.450 2.000 2.000 4.760 3.149 3530.959 4658.639 15.952 67.847 27.817 118.315 2023 2025 2670 2672 3.461939e+09 0.000000e+00 3.642658e+10 0.00000 1 3.HA2;4.HN1 0 0 0 304 1897.527 3232.598 2.000 2.000 5.077 1.751 3309.025 5637.203 16.486 61.721 28.749 107.634 1896 1898 3231 3233 1.305969e+09 0.000000e+00 1.156176e+10 0.00000 1 2.HA;2.HB3 0 0 0 305 3248.654 3248.173 2.000 2.000 1.711 1.712 5665.203 5664.365 29.910 40.206 52.159 70.114 3247 3249 3247 3249 2.860270e+10 0.000000e+00 2.674421e+11 0.00000 1 2.HB3;2.HB3 0 0 0 306 2552.712 2395.340 2.000 2.000 3.445 3.837 4451.577 4177.141 4.298 41.834 7.495 72.952 2551 2553 2394 2396 3.133800e+09 0.000000e+00 2.559358e+10 0.00000 1 3.HN3;1.HB 0 0 0 307 2394.737 2553.123 2.000 2.000 3.839 3.444 4176.090 4452.294 11.279 95.978 19.670 167.373 2393 2395 2552 2554 1.128104e+09 0.000000e+00 9.962914e+09 0.00000 1 1.HB;3.HN3 0 0 0 308 1772.897 1772.718 2.000 2.000 5.388 5.388 3091.687 3091.375 8.039 33.100 14.019 57.722 1771 1773 1771 1773 4.233879e+11 0.000000e+00 3.703605e+12 0.00000 1 1.HZ,1.HE;1.HZ,1.HE 0 0 0 309 2395.735 1770.181 2.000 2.000 3.836 5.395 4177.831 3086.951 10.623 31.508 18.525 54.945 2394 2396 1769 1771 1.169654e+09 0.000000e+00 1.032300e+10 0.00000 1 1.HB;1.HZ,1.HE 0 0 0 312 2551.929 3058.352 2.000 2.000 3.447 2.185 4450.212 5333.342 5.190 33.594 9.051 58.582 2550 2552 3057 3059 1.481048e+09 0.000000e+00 1.248979e+10 0.00000 1 3.HN3;11.HB 0 0 0 314 3592.079 3591.690 2.000 2.000 0.856 0.857 6264.088 6263.411 6.137 32.004 10.702 55.811 3591 3593 3590 3592 1.603847e+12 0.000000e+00 1.376591e+13 0.00000 1 6.HD2*;6.HD2* 0 0 0 315 3540.623 3540.812 2.000 2.000 0.984 0.983 6174.357 6174.687 9.089 32.614 15.850 56.874 3539 3541 3539 3541 8.052640e+11 0.000000e+00 7.080312e+12 0.00000 1 4.HD2*;4.HD2* 0 0 0 316 3416.280 3416.116 2.000 2.000 1.294 1.294 5957.519 5957.234 8.475 32.331 14.779 56.381 3415 3417 3415 3417 3.637611e+11 0.000000e+00 3.216891e+12 0.00000 1 8.HB3;8.HB3 0 0 0 317 3328.199 3327.857 2.000 2.000 1.513 1.514 5803.918 5803.322 14.605 33.910 25.470 59.134 3327 3329 3326 3328 8.471950e+10 0.000000e+00 7.546313e+11 0.00000 1 10.HG;10.HG 0 0 0 319 1773.701 3265.058 2.000 2.000 5.386 1.670 3093.090 5693.810 7.291 34.135 12.714 59.527 1772 1774 3264 3266 1.283575e+10 0.000000e+00 1.113207e+11 0.00000 1 1.HZ,1.HE;1.HH1 0 0 0 321 3267.320 1771.876 2.000 2.000 1.665 5.390 5697.753 3089.906 6.802 32.726 11.863 57.069 3266 3268 1770 1772 1.052911e+10 0.000000e+00 9.026817e+10 0.00000 1 1.HH1;1.HZ,1.HE 0 0 0 322 3267.571 3267.351 2.000 2.000 1.664 1.665 5698.191 5697.808 6.513 32.693 11.358 57.013 3266 3268 3266 3268 8.151629e+11 0.000000e+00 7.000040e+12 0.00000 1 1.HH1;1.HH1 0 0 0 323 3374.923 3375.097 2.000 2.000 1.397 1.396 5885.399 5885.701 9.330 32.786 16.270 57.174 3373 3375 3374 3376 3.146570e+11 0.000000e+00 2.791904e+12 0.00000 1 7.QB;7.QB 0 0 0 325 2665.701 1630.077 2.000 2.000 3.164 5.744 4648.614 2842.628 4.930 32.929 8.597 57.424 2664 2666 1629 1631 1.665630e+09 0.000000e+00 1.388826e+10 0.00000 1 9.HN1;9.HA 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 10.2 ppm . . . 4.7 . . 34846 1 2 . . H 1 H . 'not observed' 10.2 ppm . . . 4.7 . . 34846 1 stop_ save_