data_34848 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34848 _Entry.Title ; Conformations of macrocyclic peptides sampled by NMR: models for cell-permeability. Chemical shift assignments of Omphalotin A in apolar solvents ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-08-23 _Entry.Accession_date 2023-08-23 _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. . . 34848 2 E. Matabaro E. . . . 34848 3 L. Sonderegger L. . . . 34848 4 P. Guentert P. . . . 34848 5 M. Kuenzler M. . . . 34848 6 A. Gossert A. D. . . 34848 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 34848 cell-permeability . 34848 'cyclic peptide' . 34848 'exact NOEs' . 34848 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34848 spectral_peak_list 1 34848 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 92 34848 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 2023-08-23 update BMRB 'update entry citation' 34848 1 . . 2023-11-22 2023-08-23 original author 'original release' 34848 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8QAQ 'BMRB Entry Tracking System' 34848 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34848 _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. . . 34848 1 2 E. Matabaro E. . . . 34848 1 3 L. Sonderegger L. . . . 34848 1 4 P. Guentert P. . . . 34848 1 5 M. Kuenzler M. . . . 34848 1 6 A. Gossert A. D. . . 34848 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34848 _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 . . . . . . 34848 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34848 _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 ; WXIXXXXXXVXX ; _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1336.746 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TRP . 34848 1 2 . MVA . 34848 1 3 . ILE . 34848 1 4 . MVA . 34848 1 5 . MVA . 34848 1 6 . SAR . 34848 1 7 . MVA . 34848 1 8 . IML . 34848 1 9 . SAR . 34848 1 10 . VAL . 34848 1 11 . IML . 34848 1 12 . SAR . 34848 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 . TRP 1 1 34848 1 . MVA 2 2 34848 1 . ILE 3 3 34848 1 . MVA 4 4 34848 1 . MVA 5 5 34848 1 . SAR 6 6 34848 1 . MVA 7 7 34848 1 . IML 8 8 34848 1 . SAR 9 9 34848 1 . VAL 10 10 34848 1 . IML 11 11 34848 1 . SAR 12 12 34848 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 34848 _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 . 72120 organism . 'Omphalotus olearius' 'Omphalotus olearius' . . Eukaryota Fungi Omphalotus olearius DSM3398 . . . . . . . . . . . . 34848 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 34848 _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 . 'recombinant technology' 'Komagataella pastoris' . . 4922 Komagataella pastoris GS115 . . . . . . . . . 34848 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_IML _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IML _Chem_comp.Entry_ID 34848 _Chem_comp.ID IML _Chem_comp.Provenance PDB _Chem_comp.Name N-METHYL-ISOLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code IML _Chem_comp.PDB_code IML _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 I _Chem_comp.Three_letter_code IML _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/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/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 ILE _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CWM _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)C(C(=O)O)NC SMILES 'OpenEye OEToolkits' 1.5.0 34848 IML CC[C@H](C)[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34848 IML CC[C@H](C)[C@H](NC)C(O)=O SMILES_CANONICAL CACTVS 3.341 34848 IML CC[CH](C)[CH](NC)C(O)=O SMILES CACTVS 3.341 34848 IML InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1 InChI InChI 1.03 34848 IML KSPIYJQBLVDRRI-WDSKDSINSA-N InChIKey InChI 1.03 34848 IML O=C(O)C(NC)C(CC)C SMILES ACDLabs 10.04 34848 IML 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,3S)-3-methyl-2-methylamino-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34848 IML N-methyl-L-isoleucine 'SYSTEMATIC NAME' ACDLabs 10.04 34848 IML 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 . . . . 8.829 . 38.797 . 15.165 . -1.264 -0.201 -1.460 1 . 34848 IML CA CA CA CA . C . . S 0 . . . 1 N N . . . . 7.754 . 39.539 . 14.478 . -0.389 0.454 -0.479 2 . 34848 IML C C C C . C . . N 0 . . . 1 N N . . . . 6.449 . 39.157 . 15.210 . 1.042 0.062 -0.742 3 . 34848 IML O O O O . O . . N 0 . . . 1 N N . . . . 5.931 . 38.047 . 15.015 . 1.937 0.827 -0.471 4 . 34848 IML OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 5.874 . 40.004 . 16.071 . 1.322 -1.135 -1.277 5 . 34848 IML CB CB CB CB . C . . S 0 . . . 1 N N . . . . 7.558 . 39.161 . 12.949 . -0.786 0.016 0.931 6 . 34848 IML CN CN CN CN . C . . N 0 . . . 1 N N . . . . 8.981 . 37.316 . 14.948 . -1.373 0.711 -2.605 7 . 34848 IML CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 6.558 . 40.179 . 12.392 . -0.642 -1.502 1.054 8 . 34848 IML CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 N N . . . . 8.840 . 39.178 . 12.110 . 0.124 0.699 1.953 9 . 34848 IML CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 9.605 . 40.493 . 12.243 . -0.272 0.261 3.364 10 . 34848 IML H H H HN . H . . N 0 . . . 1 N N . . . . 8.749 . 38.969 . 16.167 . -0.772 -1.019 -1.787 11 . 34848 IML HA HA HA HA . H . . N 0 . . . 1 N N . . . . 8.017 . 40.622 . 14.504 . -0.492 1.535 -0.566 12 . 34848 IML HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 5.071 . 39.769 . 16.521 . 2.240 -1.387 -1.446 13 . 34848 IML HB HB HB HB . H . . N 0 . . . 1 N N . . . . 7.203 . 38.105 . 12.888 . -1.821 0.299 1.122 14 . 34848 IML HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.793 . 36.755 . 15.467 . -2.016 0.266 -3.364 15 . 34848 IML HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 8.008 . 36.824 . 15.182 . -1.801 1.658 -2.276 16 . 34848 IML HN3 HN3 HN3 3HN . H . . N 0 . . . 1 N N . . . . 9.068 . 37.127 . 13.852 . -0.383 0.887 -3.025 17 . 34848 IML HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 6.420 . 39.913 . 11.317 . 0.392 -1.785 0.864 18 . 34848 IML HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 5.603 . 40.226 . 12.965 . -0.925 -1.813 2.059 19 . 34848 IML HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 6.863 . 41.239 . 12.553 . -1.291 -1.988 0.326 20 . 34848 IML HG12 HG12 HG12 1HG1 . H . . N 0 . . . 0 N N . . . . 9.492 . 38.307 . 12.354 . 0.022 1.780 1.866 21 . 34848 IML HG13 HG13 HG13 2HG1 . H . . N 0 . . . 0 N N . . . . 8.624 . 38.944 . 11.041 . 1.160 0.416 1.763 22 . 34848 IML HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 N N . . . . 10.537 . 40.505 . 11.632 . 0.377 0.747 4.092 23 . 34848 IML HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 N N . . . . 8.953 . 41.363 . 11.998 . -1.307 0.544 3.554 24 . 34848 IML HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 N N . . . . 9.820 . 40.726 . 13.311 . -0.169 -0.820 3.451 25 . 34848 IML 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 . 34848 IML 2 . SING N CN N N 2 . 34848 IML 3 . SING N H N N 3 . 34848 IML 4 . SING CA C N N 4 . 34848 IML 5 . SING CA CB N N 5 . 34848 IML 6 . SING CA HA N N 6 . 34848 IML 7 . DOUB C O N N 7 . 34848 IML 8 . SING C OXT N N 8 . 34848 IML 9 . SING OXT HXT N N 9 . 34848 IML 10 . SING CB CG2 N N 10 . 34848 IML 11 . SING CB CG1 N N 11 . 34848 IML 12 . SING CB HB N N 12 . 34848 IML 13 . SING CN HN1 N N 13 . 34848 IML 14 . SING CN HN2 N N 14 . 34848 IML 15 . SING CN HN3 N N 15 . 34848 IML 16 . SING CG2 HG21 N N 16 . 34848 IML 17 . SING CG2 HG22 N N 17 . 34848 IML 18 . SING CG2 HG23 N N 18 . 34848 IML 19 . SING CG1 CD1 N N 19 . 34848 IML 20 . SING CG1 HG12 N N 20 . 34848 IML 21 . SING CG1 HG13 N N 21 . 34848 IML 22 . SING CD1 HD11 N N 22 . 34848 IML 23 . SING CD1 HD12 N N 23 . 34848 IML 24 . SING CD1 HD13 N N 24 . 34848 IML stop_ save_ save_chem_comp_MVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MVA _Chem_comp.Entry_ID 34848 _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 34848 MVA CC(C)C(C(=O)O)NC SMILES 'OpenEye OEToolkits' 1.7.0 34848 MVA CC(C)[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34848 MVA CN[C@@H](C(C)C)C(O)=O SMILES_CANONICAL CACTVS 3.370 34848 MVA CN[CH](C(C)C)C(O)=O SMILES CACTVS 3.370 34848 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 34848 MVA O=C(O)C(NC)C(C)C SMILES ACDLabs 12.01 34848 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 34848 MVA N-methyl-L-valine 'SYSTEMATIC NAME' ACDLabs 12.01 34848 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 . 34848 MVA CN CN CN CN . C . . N 0 . . . 1 N N . . . . 2.140 . 32.333 . 19.874 . -1.035 -2.384 0.616 2 . 34848 MVA CA CA CA CA . C . . S 0 . . . 1 N N . . . . 3.419 . 34.046 . 21.268 . 0.072 -0.264 0.237 3 . 34848 MVA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 3.436 . 33.107 . 22.557 . 1.362 0.275 -0.385 4 . 34848 MVA CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 N N . . . . 4.442 . 33.606 . 23.582 . 1.667 1.659 0.192 5 . 34848 MVA CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 2.092 . 33.174 . 23.311 . 2.517 -0.676 -0.068 6 . 34848 MVA C C C C . C . . N 0 . . . 1 N N . . . . 4.699 . 33.893 . 20.424 . -1.066 0.673 -0.075 7 . 34848 MVA O O O O . O . . N 0 . . . 1 N N . . . . 5.302 . 32.805 . 20.434 . -1.754 0.484 -1.050 8 . 34848 MVA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -1.316 1.718 0.730 9 . 34848 MVA H H H HN . H . . N 0 . . . 1 N Y . . . . 2.411 . 34.299 . 19.571 . 0.629 -2.079 -0.558 10 . 34848 MVA HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 1.253 . 32.280 . 19.226 . -0.463 -2.576 1.524 11 . 34848 MVA HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 3.032 . 32.046 . 19.298 . -1.941 -1.832 0.866 12 . 34848 MVA HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 2.015 . 31.646 . 20.724 . -1.304 -3.331 0.149 13 . 34848 MVA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.331 . 35.071 . 21.658 . 0.194 -0.340 1.318 14 . 34848 MVA HB HB HB HB . H . . N 0 . . . 1 N N . . . . 3.667 . 32.098 . 22.184 . 1.240 0.351 -1.465 15 . 34848 MVA HG11 HG11 HG11 HG11 . H . . N 0 . . . 0 N N . . . . 4.433 . 32.942 . 24.459 . 2.586 2.042 -0.251 16 . 34848 MVA HG12 HG12 HG12 HG12 . H . . N 0 . . . 0 N N . . . . 5.448 . 33.611 . 23.136 . 0.844 2.336 -0.034 17 . 34848 MVA HG13 HG13 HG13 HG13 . H . . N 0 . . . 0 N N . . . . 4.173 . 34.626 . 23.893 . 1.789 1.583 1.273 18 . 34848 MVA HG21 HG21 HG21 HG21 . H . . N 0 . . . 0 N N . . . . 2.133 . 32.518 . 24.193 . 2.300 -1.662 -0.479 19 . 34848 MVA HG22 HG22 HG22 HG22 . H . . N 0 . . . 0 N N . . . . 1.903 . 34.209 . 23.632 . 3.436 -0.293 -0.511 20 . 34848 MVA HG23 HG23 HG23 HG23 . H . . N 0 . . . 0 N N . . . . 1.281 . 32.843 . 22.645 . 2.639 -0.752 1.013 21 . 34848 MVA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 0.789 . -0.094 . -0.520 . -2.056 2.291 0.488 22 . 34848 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 . 34848 MVA 2 . SING N CA N N 2 . 34848 MVA 3 . SING N H N N 3 . 34848 MVA 4 . SING CN HN1 N N 4 . 34848 MVA 5 . SING CN HN2 N N 5 . 34848 MVA 6 . SING CN HN3 N N 6 . 34848 MVA 7 . SING CA CB N N 7 . 34848 MVA 8 . SING CA C N N 8 . 34848 MVA 9 . SING CA HA N N 9 . 34848 MVA 10 . SING CB CG1 N N 10 . 34848 MVA 11 . SING CB CG2 N N 11 . 34848 MVA 12 . SING CB HB N N 12 . 34848 MVA 13 . SING CG1 HG11 N N 13 . 34848 MVA 14 . SING CG1 HG12 N N 14 . 34848 MVA 15 . SING CG1 HG13 N N 15 . 34848 MVA 16 . SING CG2 HG21 N N 16 . 34848 MVA 17 . SING CG2 HG22 N N 17 . 34848 MVA 18 . SING CG2 HG23 N N 18 . 34848 MVA 19 . DOUB C O N N 19 . 34848 MVA 20 . SING C OXT N N 20 . 34848 MVA 21 . SING OXT HXT N N 21 . 34848 MVA stop_ save_ save_chem_comp_SAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SAR _Chem_comp.Entry_ID 34848 _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 34848 SAR CNCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34848 SAR CNCC(O)=O SMILES CACTVS 3.370 34848 SAR CNCC(O)=O SMILES_CANONICAL CACTVS 3.370 34848 SAR FSYKKLYZXJSNPZ-UHFFFAOYSA-N InChIKey InChI 1.03 34848 SAR InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) InChI InChI 1.03 34848 SAR O=C(O)CNC SMILES ACDLabs 12.01 34848 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 34848 SAR N-methylglycine 'SYSTEMATIC NAME' ACDLabs 12.01 34848 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 . 34848 SAR CA CA CA CA . C . . N 0 . . . 1 N N . . . . 45.601 . 99.706 . 26.834 . 0.333 0.644 0.002 2 . 34848 SAR C C C C . C . . N 0 . . . 1 N N . . . . 46.937 . 100.430 . 26.842 . -1.024 -0.011 -0.005 3 . 34848 SAR O O O O . O . . N 0 . . . 1 N N . . . . 47.878 . 99.899 . 26.239 . -1.114 -1.216 -0.027 4 . 34848 SAR CN CN CN CN . C . . N 0 . . . 1 N N . . . . 46.442 . 98.097 . 28.524 . 2.716 0.212 -0.015 5 . 34848 SAR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 47.131 . 101.584 . 27.485 . -2.134 0.744 0.014 6 . 34848 SAR H H H HN . H . . N 0 . . . 1 N Y . . . . 45.242 . 99.724 . 28.810 . 1.265 -1.034 0.748 7 . 34848 SAR HA2 HA2 HA2 HA1 . H . . N 0 . . . 1 N N . . . . 45.610 . 98.958 . 26.028 . 0.441 1.247 0.903 8 . 34848 SAR HA3 HA3 HA3 HA2 . H . . N 0 . . . 1 N N . . . . 44.802 . 100.442 . 26.661 . 0.434 1.281 -0.877 9 . 34848 SAR HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 46.176 . 97.627 . 29.482 . 2.833 0.846 -0.894 10 . 34848 SAR HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 46.577 . 97.318 . 27.759 . 2.840 0.812 0.886 11 . 34848 SAR HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 47.378 . 98.663 . 28.641 . 3.468 -0.577 -0.033 12 . 34848 SAR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 48.035 . 101.857 . 27.381 . -2.981 0.280 0.008 13 . 34848 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 . 34848 SAR 2 . SING N CN N N 2 . 34848 SAR 3 . SING N H N N 3 . 34848 SAR 4 . SING CA C N N 4 . 34848 SAR 5 . SING CA HA2 N N 5 . 34848 SAR 6 . SING CA HA3 N N 6 . 34848 SAR 7 . DOUB C O N N 7 . 34848 SAR 8 . SING C OXT N N 8 . 34848 SAR 9 . SING CN HN1 N N 9 . 34848 SAR 10 . SING CN HN2 N N 10 . 34848 SAR 11 . SING CN HN3 N N 11 . 34848 SAR 12 . SING OXT HXT N N 12 . 34848 SAR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34848 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 uM OmpA, 70 % CDCl3, 30 % n-hexadecane-D34' _Sample.Aggregate_sample_number . _Sample.Solvent_system '70 % CDCl3, 30 % 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 OmpA 'natural abundance' . . 1 $entity_1 . . 20 . . uM 2 . . . 34848 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 34848 _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 . 'Not defined' 34848 1 pH 7 3 pH 34848 1 pressure 1 . bar 34848 1 temperature 278 . K 34848 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34848 _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 . . 34848 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34848 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34848 _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' . . 34848 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34848 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34848 _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' . . 34848 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34848 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34848 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _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' . . 34848 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34848 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 34848 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'cryo probe TCI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 34848 _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 III HD' . 900 . . . 34848 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 34848 _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 . . . . . . . . . . . . . . . . . 34848 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34848 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34848 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 34848 _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 . . . . . 34848 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 34848 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34848 1 2 '2D 1H-1H TOCSY' . . . 34848 1 3 '2D 1H-13C HSQC' . . . 34848 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 TRP H H 1 6.349 0.000 . 1 . . . . Z 1 TRP H . 34848 1 2 . 1 . 1 1 1 TRP HA H 1 5.227 0.000 . 1 . . . . Z 1 TRP HA . 34848 1 3 . 1 . 1 1 1 TRP HB2 H 1 3.320 0.000 . 2 . . . . Z 1 TRP HB2 . 34848 1 4 . 1 . 1 1 1 TRP HB3 H 1 3.215 0.000 . 2 . . . . Z 1 TRP HB3 . 34848 1 5 . 1 . 1 1 1 TRP HD1 H 1 7.152 0.000 . 1 . . . . Z 1 TRP HD1 . 34848 1 6 . 1 . 1 1 1 TRP HE3 H 1 7.639 0.000 . 1 . . . . Z 1 TRP HE3 . 34848 1 7 . 1 . 1 1 1 TRP HZ2 H 1 7.365 0.000 . 1 . . . . Z 1 TRP HZ2 . 34848 1 8 . 1 . 1 1 1 TRP HZ3 H 1 7.157 0.000 . 1 . . . . Z 1 TRP HZ3 . 34848 1 9 . 1 . 1 1 1 TRP HH2 H 1 7.212 0.000 . 1 . . . . Z 1 TRP HH2 . 34848 1 10 . 1 . 1 2 2 MVA HA H 1 4.186 0.000 . 1 . . . . Z 2 MVA HA . 34848 1 11 . 1 . 1 2 2 MVA HB H 1 2.178 0.000 . 1 . . . . Z 2 MVA HB . 34848 1 12 . 1 . 1 2 2 MVA HG11 H 1 0.871 0.000 . 2 . . . . Z 2 MVA HG11 . 34848 1 13 . 1 . 1 2 2 MVA HG12 H 1 0.871 0.000 . 2 . . . . Z 2 MVA HG12 . 34848 1 14 . 1 . 1 2 2 MVA HG13 H 1 0.871 0.000 . 2 . . . . Z 2 MVA HG13 . 34848 1 15 . 1 . 1 2 2 MVA HG21 H 1 0.486 0.000 . 2 . . . . Z 2 MVA HG21 . 34848 1 16 . 1 . 1 2 2 MVA HG22 H 1 0.486 0.000 . 2 . . . . Z 2 MVA HG22 . 34848 1 17 . 1 . 1 2 2 MVA HG23 H 1 0.486 0.000 . 2 . . . . Z 2 MVA HG23 . 34848 1 18 . 1 . 1 2 2 MVA HN1 H 1 2.845 0.000 . 1 . . . . Z 2 MVA HN1 . 34848 1 19 . 1 . 1 2 2 MVA HN2 H 1 2.845 0.000 . 1 . . . . Z 2 MVA HN2 . 34848 1 20 . 1 . 1 2 2 MVA HN3 H 1 2.845 0.000 . 1 . . . . Z 2 MVA HN3 . 34848 1 21 . 1 . 1 3 3 ILE H H 1 7.310 0.000 . 1 . . . . Z 3 ILE H . 34848 1 22 . 1 . 1 3 3 ILE HA H 1 4.796 0.000 . 1 . . . . Z 3 ILE HA . 34848 1 23 . 1 . 1 3 3 ILE HB H 1 1.807 0.000 . 1 . . . . Z 3 ILE HB . 34848 1 24 . 1 . 1 3 3 ILE HG12 H 1 1.001 0.000 . 2 . . . . Z 3 ILE HG12 . 34848 1 25 . 1 . 1 3 3 ILE HG13 H 1 1.001 0.000 . 2 . . . . Z 3 ILE HG13 . 34848 1 26 . 1 . 1 3 3 ILE HG21 H 1 0.928 0.000 . 1 . . . . Z 3 ILE HG21 . 34848 1 27 . 1 . 1 3 3 ILE HG22 H 1 0.928 0.000 . 1 . . . . Z 3 ILE HG22 . 34848 1 28 . 1 . 1 3 3 ILE HG23 H 1 0.928 0.000 . 1 . . . . Z 3 ILE HG23 . 34848 1 29 . 1 . 1 4 4 MVA HA H 1 5.088 0.000 . 1 . . . . Z 4 MVA HA . 34848 1 30 . 1 . 1 4 4 MVA HB H 1 2.334 0.000 . 1 . . . . Z 4 MVA HB . 34848 1 31 . 1 . 1 4 4 MVA HG11 H 1 0.943 0.000 . 2 . . . . Z 4 MVA HG11 . 34848 1 32 . 1 . 1 4 4 MVA HG12 H 1 0.943 0.000 . 2 . . . . Z 4 MVA HG12 . 34848 1 33 . 1 . 1 4 4 MVA HG13 H 1 0.943 0.000 . 2 . . . . Z 4 MVA HG13 . 34848 1 34 . 1 . 1 4 4 MVA HG21 H 1 0.752 0.000 . 2 . . . . Z 4 MVA HG21 . 34848 1 35 . 1 . 1 4 4 MVA HG22 H 1 0.752 0.000 . 2 . . . . Z 4 MVA HG22 . 34848 1 36 . 1 . 1 4 4 MVA HG23 H 1 0.752 0.000 . 2 . . . . Z 4 MVA HG23 . 34848 1 37 . 1 . 1 4 4 MVA HN1 H 1 3.013 0.000 . 1 . . . . Z 4 MVA HN1 . 34848 1 38 . 1 . 1 4 4 MVA HN2 H 1 3.013 0.000 . 1 . . . . Z 4 MVA HN2 . 34848 1 39 . 1 . 1 4 4 MVA HN3 H 1 3.013 0.000 . 1 . . . . Z 4 MVA HN3 . 34848 1 40 . 1 . 1 5 5 MVA HA H 1 5.117 0.000 . 1 . . . . Z 5 MVA HA . 34848 1 41 . 1 . 1 5 5 MVA HB H 1 2.412 0.000 . 1 . . . . Z 5 MVA HB . 34848 1 42 . 1 . 1 5 5 MVA HG11 H 1 0.965 0.000 . 2 . . . . Z 5 MVA HG11 . 34848 1 43 . 1 . 1 5 5 MVA HG12 H 1 0.965 0.000 . 2 . . . . Z 5 MVA HG12 . 34848 1 44 . 1 . 1 5 5 MVA HG13 H 1 0.965 0.000 . 2 . . . . Z 5 MVA HG13 . 34848 1 45 . 1 . 1 5 5 MVA HG21 H 1 0.768 0.000 . 2 . . . . Z 5 MVA HG21 . 34848 1 46 . 1 . 1 5 5 MVA HG22 H 1 0.768 0.000 . 2 . . . . Z 5 MVA HG22 . 34848 1 47 . 1 . 1 5 5 MVA HG23 H 1 0.768 0.000 . 2 . . . . Z 5 MVA HG23 . 34848 1 48 . 1 . 1 5 5 MVA HN1 H 1 2.795 0.000 . 1 . . . . Z 5 MVA HN1 . 34848 1 49 . 1 . 1 5 5 MVA HN2 H 1 2.795 0.000 . 1 . . . . Z 5 MVA HN2 . 34848 1 50 . 1 . 1 5 5 MVA HN3 H 1 2.795 0.000 . 1 . . . . Z 5 MVA HN3 . 34848 1 51 . 1 . 1 6 6 SAR HA2 H 1 5.027 0.000 . 2 . . . . Z 6 SAR HA2 . 34848 1 52 . 1 . 1 6 6 SAR HA3 H 1 3.303 0.000 . 2 . . . . Z 6 SAR HA3 . 34848 1 53 . 1 . 1 6 6 SAR HN1 H 1 2.973 0.000 . 1 . . . . Z 6 SAR HN1 . 34848 1 54 . 1 . 1 6 6 SAR HN2 H 1 2.973 0.000 . 1 . . . . Z 6 SAR HN2 . 34848 1 55 . 1 . 1 6 6 SAR HN3 H 1 2.973 0.000 . 1 . . . . Z 6 SAR HN3 . 34848 1 56 . 1 . 1 7 7 MVA HN1 H 1 2.924 0.000 . 1 . . . . Z 7 MVA HN1 . 34848 1 57 . 1 . 1 7 7 MVA HN2 H 1 2.924 0.000 . 1 . . . . Z 7 MVA HN2 . 34848 1 58 . 1 . 1 7 7 MVA HN3 H 1 2.924 0.000 . 1 . . . . Z 7 MVA HN3 . 34848 1 59 . 1 . 1 8 8 IML HA H 1 5.241 0.000 . 1 . . . . Z 8 IML HA . 34848 1 60 . 1 . 1 8 8 IML HB H 1 2.302 0.000 . 1 . . . . Z 8 IML HB . 34848 1 61 . 1 . 1 8 8 IML HD13 H 1 0.899 0.000 . 1 . . . . Z 8 IML HD13 . 34848 1 62 . 1 . 1 8 8 IML HG12 H 1 1.350 0.000 . 2 . . . . Z 8 IML HG12 . 34848 1 63 . 1 . 1 8 8 IML HG13 H 1 1.350 0.000 . 2 . . . . Z 8 IML HG13 . 34848 1 64 . 1 . 1 8 8 IML HG22 H 1 0.898 0.000 . 1 . . . . Z 8 IML HG22 . 34848 1 65 . 1 . 1 8 8 IML HN1 H 1 2.900 0.000 . 1 . . . . Z 8 IML HN1 . 34848 1 66 . 1 . 1 8 8 IML HN2 H 1 2.900 0.000 . 1 . . . . Z 8 IML HN2 . 34848 1 67 . 1 . 1 8 8 IML HN3 H 1 2.900 0.000 . 1 . . . . Z 8 IML HN3 . 34848 1 68 . 1 . 1 9 9 SAR HA2 H 1 4.974 0.000 . 2 . . . . Z 9 SAR HA2 . 34848 1 69 . 1 . 1 9 9 SAR HA3 H 1 3.185 0.000 . 2 . . . . Z 9 SAR HA3 . 34848 1 70 . 1 . 1 9 9 SAR HN1 H 1 3.092 0.000 . 1 . . . . Z 9 SAR HN1 . 34848 1 71 . 1 . 1 9 9 SAR HN2 H 1 3.092 0.000 . 1 . . . . Z 9 SAR HN2 . 34848 1 72 . 1 . 1 9 9 SAR HN3 H 1 3.092 0.000 . 1 . . . . Z 9 SAR HN3 . 34848 1 73 . 1 . 1 10 10 VAL H H 1 7.118 0.000 . 1 . . . . Z 10 VAL H . 34848 1 74 . 1 . 1 10 10 VAL HA H 1 4.853 0.000 . 1 . . . . Z 10 VAL HA . 34848 1 75 . 1 . 1 10 10 VAL HB H 1 2.199 0.000 . 1 . . . . Z 10 VAL HB . 34848 1 76 . 1 . 1 10 10 VAL HG11 H 1 0.798 0.000 . 2 . . . . Z 10 VAL HG11 . 34848 1 77 . 1 . 1 10 10 VAL HG12 H 1 0.798 0.000 . 2 . . . . Z 10 VAL HG12 . 34848 1 78 . 1 . 1 10 10 VAL HG13 H 1 0.798 0.000 . 2 . . . . Z 10 VAL HG13 . 34848 1 79 . 1 . 1 11 11 IML HA H 1 5.310 0.000 . 1 . . . . Z 11 IML HA . 34848 1 80 . 1 . 1 11 11 IML HB H 1 2.147 0.000 . 1 . . . . Z 11 IML HB . 34848 1 81 . 1 . 1 11 11 IML HD12 H 1 0.984 0.000 . 1 . . . . Z 11 IML HD12 . 34848 1 82 . 1 . 1 11 11 IML HG12 H 1 1.057 0.000 . 2 . . . . Z 11 IML HG12 . 34848 1 83 . 1 . 1 11 11 IML HG13 H 1 1.057 0.000 . 2 . . . . Z 11 IML HG13 . 34848 1 84 . 1 . 1 11 11 IML HG23 H 1 0.905 0.000 . 1 . . . . Z 11 IML HG23 . 34848 1 85 . 1 . 1 11 11 IML HN1 H 1 3.046 0.000 . 1 . . . . Z 11 IML HN1 . 34848 1 86 . 1 . 1 11 11 IML HN2 H 1 3.046 0.000 . 1 . . . . Z 11 IML HN2 . 34848 1 87 . 1 . 1 11 11 IML HN3 H 1 3.046 0.000 . 1 . . . . Z 11 IML HN3 . 34848 1 88 . 1 . 1 12 12 SAR HA2 H 1 4.141 0.000 . 2 . . . . Z 12 SAR HA2 . 34848 1 89 . 1 . 1 12 12 SAR HA3 H 1 3.880 0.000 . 2 . . . . Z 12 SAR HA3 . 34848 1 90 . 1 . 1 12 12 SAR HN1 H 1 3.278 0.000 . 1 . . . . Z 12 SAR HN1 . 34848 1 91 . 1 . 1 12 12 SAR HN2 H 1 3.278 0.000 . 1 . . . . Z 12 SAR HN2 . 34848 1 92 . 1 . 1 12 12 SAR HN3 H 1 3.278 0.000 . 1 . . . . Z 12 SAR HN3 . 34848 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 34848 _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 1024 10.712ppm -1.300ppm DATA Y_AXIS 1H 1 1024 10.699ppm -1.287ppm 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 1 466.947 717.614 2.000 2.000 5.241 2.303 4935.095 7567.983 1.832 4.037 19.364 42.578 465 467 716 718 4.656000e+03 0.000000e+00 2.911200e+04 0.00000 1 8.HA;8.HB 0 0 0 2 372.882 468.096 2.000 2.000 6.345 5.226 3940.937 4936.550 1.524 2.724 16.105 28.730 371 373 467 469 1.112000e+04 0.000000e+00 5.053600e+04 0.00000 1 1.H;1.HA 0 0 0 3 582.861 634.395 2.000 2.000 3.880 3.278 6160.178 6690.352 3.616 3.021 38.212 31.860 581 583 633 635 9.016000e+03 0.000000e+00 8.126400e+04 0.00000 1 12.HA3;12.HN1 0 0 0 4 499.992 306.640 2.000 2.000 4.853 7.118 5284.347 3233.837 1.491 3.313 15.756 34.938 498 500 305 307 5.816000e+03 0.000000e+00 3.321600e+04 0.00000 1 10.HA;10.H 0 0 0 5 372.785 640.087 2.000 2.000 6.347 3.211 3939.915 6750.374 2.195 3.229 23.202 34.049 371 373 639 641 8.296000e+03 0.000000e+00 6.050400e+04 0.00000 1 1.H;1.HB3 0 0 0 6 262.713 303.311 2.000 2.000 7.639 7.157 2776.573 3198.731 1.434 2.951 15.152 31.124 261 263 302 304 1.756800e+04 0.000000e+00 1.133120e+05 0.00000 1 1.HE3;1.HZ3 0 0 0 7 717.172 798.956 2.000 2.000 2.303 1.350 7579.690 8425.811 3.870 2.427 40.898 25.590 716 718 797 799 2.024800e+04 0.000000e+00 1.933920e+05 0.00000 1 8.HB;8.HG13 0 0 0 8 468.108 640.063 2.000 2.000 5.227 3.212 4947.366 6750.120 2.043 3.090 21.589 32.591 467 469 639 641 1.317600e+04 0.000000e+00 9.513600e+04 0.00000 1 1.HA;1.HB3 0 0 0 9 717.302 666.645 2.000 2.000 2.301 2.900 7581.064 7030.455 2.696 2.911 28.497 30.704 716 718 665 667 1.740800e+04 0.000000e+00 6.307200e+04 0.00000 1 8.HB;8.HN3 0 0 0 10 717.172 798.956 2.000 2.000 2.303 1.350 7579.690 8425.811 3.870 2.427 40.898 25.590 716 718 797 799 2.024800e+04 0.000000e+00 1.933920e+05 0.00000 1 8.HB;8.HG12 0 0 0 11 477.573 709.007 2.000 2.000 5.116 2.404 5047.402 7477.205 2.235 4.184 23.619 44.126 476 478 708 710 1.573600e+04 0.000000e+00 1.458080e+05 0.00000 1 5.HA;5.HB 0 0 0 12 634.133 583.013 2.000 2.000 3.278 3.880 6702.059 6148.471 1.534 3.975 16.218 41.918 633 635 582 584 1.646400e+04 0.000000e+00 9.347200e+04 0.00000 1 12.HN1;12.HA3 0 0 0 13 730.543 460.958 2.000 2.000 2.146 5.310 7721.011 4861.279 3.698 3.854 39.088 40.642 729 731 459 461 6.144000e+03 0.000000e+00 2.585600e+04 0.00000 1 11.HB;11.HA 0 0 0 15 468.057 372.496 2.000 2.000 5.228 6.346 4946.828 3928.356 1.727 2.863 18.247 30.195 467 469 371 373 7.832000e+03 0.000000e+00 3.514400e+04 0.00000 1 1.HA;1.H 0 0 0 16 303.764 262.171 2.000 2.000 7.157 7.639 3210.438 2764.867 2.052 2.984 21.683 31.466 302 304 261 263 1.654400e+04 0.000000e+00 6.492800e+04 0.00000 1 1.HZ3;1.HE3 0 0 0 17 638.458 303.888 2.000 2.000 3.227 7.150 6747.767 3204.811 8.362 2.569 88.374 27.096 637 639 302 304 2.776000e+03 0.000000e+00 4.006400e+04 0.00000 1 1.HB3;1.HD1 0 0 0 18 726.030 306.640 2.000 2.000 2.199 7.118 7673.304 3233.837 1.642 5.057 17.352 53.334 725 727 305 307 4.896000e+03 0.000000e+00 2.866400e+04 0.00000 1 10.HB;10.H 0 0 0 19 290.818 504.830 2.000 2.000 7.309 4.796 3073.618 5323.948 1.961 3.091 20.730 32.595 289 291 503 505 7.432000e+03 0.000000e+00 4.116800e+04 0.00000 1 3.H;3.HA 0 0 0 20 639.583 468.042 2.000 2.000 3.214 5.227 6759.667 4935.991 3.055 3.430 32.289 36.171 638 640 467 469 7.696000e+03 0.000000e+00 4.988000e+04 0.00000 1 1.HB3;1.HA 0 0 0 21 307.072 500.051 2.000 2.000 7.118 4.852 3245.402 5273.556 2.877 3.082 30.404 32.507 306 308 499 501 4.344000e+03 0.000000e+00 3.153600e+04 0.00000 1 10.H;10.HA 0 0 0 22 480.186 715.102 2.000 2.000 5.086 2.332 5075.013 7541.491 2.485 2.925 26.268 30.844 479 481 714 716 3.816000e+03 0.000000e+00 1.534400e+04 0.00000 1 4.HA;4.HB 0 0 0 23 304.103 630.859 2.000 2.000 7.153 3.319 3214.018 6653.063 3.355 2.624 35.456 27.669 303 305 629 631 1.952000e+03 0.000000e+00 3.994400e+04 0.00000 1 1.HD1;1.HB2 0 0 0 24 468.128 630.945 2.000 2.000 5.227 3.318 4947.577 6653.964 2.084 3.251 22.025 34.289 467 469 629 631 1.219200e+04 0.000000e+00 8.896000e+04 0.00000 1 1.HA;1.HB2 0 0 0 25 759.416 504.830 2.000 2.000 1.807 4.796 8026.156 5323.948 3.159 2.557 33.384 26.966 758 760 503 505 1.052800e+04 0.000000e+00 3.788800e+04 0.00000 1 3.HB;3.HA 0 0 0 26 675.363 707.781 2.000 2.000 2.794 2.418 7137.811 7464.281 5.068 4.708 53.563 49.646 674 676 706 708 7.488000e+03 0.000000e+00 5.810400e+04 0.00000 1 5.HN1;5.HB 0 0 0 27 828.061 759.949 2.000 2.000 1.001 1.807 8751.664 8014.450 4.456 3.711 47.097 39.140 827 829 758 760 9.088000e+03 0.000000e+00 2.035200e+04 0.00000 1 3.HG12;3.HB 0 0 0 29 466.947 798.956 2.000 2.000 5.241 1.350 4935.095 8425.811 2.497 1.970 26.387 20.780 465 467 797 799 8.040000e+03 0.000000e+00 4.039200e+04 0.00000 1 8.HA;8.HG12 0 0 0 30 556.885 671.268 2.000 2.000 4.185 2.846 5885.637 7079.210 1.308 2.933 13.825 30.930 555 557 670 672 1.160000e+03 0.000000e+00 1.696000e+03 0.00000 1 2.HA;2.HN1 0 0 0 31 649.991 489.729 2.000 2.000 3.092 4.973 6869.662 5164.697 1.668 3.896 17.625 41.091 648 650 488 490 9.952000e+03 0.000000e+00 5.733600e+04 0.00000 1 9.HN3;9.HA2 0 0 0 32 634.133 560.736 2.000 2.000 3.278 4.141 6702.059 5913.536 1.568 3.214 16.575 33.897 633 635 559 561 1.396000e+04 0.000000e+00 7.604800e+04 0.00000 1 12.HN1;12.HA2 0 0 0 33 504.847 759.949 2.000 2.000 4.796 1.807 5335.655 8014.450 1.699 3.315 17.953 34.959 503 505 758 760 1.206400e+04 0.000000e+00 7.375200e+04 0.00000 1 3.HA;3.HB 0 0 0 34 304.255 639.811 2.000 2.000 7.151 3.215 3215.628 6747.472 2.158 7.236 22.812 76.308 303 305 638 640 6.304000e+03 0.000000e+00 3.209600e+04 0.00000 1 1.HD1;1.HB3 0 0 0 35 653.977 824.049 2.000 2.000 3.045 1.056 6911.790 8690.450 1.740 2.537 18.392 26.755 652 654 823 825 9.200000e+03 0.000000e+00 2.660000e+04 0.00000 1 11.HN1;11.HG12 0 0 0 36 708.795 477.581 2.000 2.000 2.401 5.115 7491.157 5036.585 4.570 3.826 48.305 40.352 707 709 476 478 8.120000e+03 0.000000e+00 1.539920e+05 0.00000 1 5.HB;5.HA 0 0 0 37 489.564 650.065 2.000 2.000 4.975 3.094 5174.133 6855.606 3.258 2.549 34.429 26.881 488 490 649 651 4.440000e+03 0.000000e+00 1.612000e+04 0.00000 1 9.HA2;9.HN3 0 0 0 38 639.590 372.358 2.000 2.000 3.214 6.348 6759.733 3926.897 2.842 2.632 30.040 27.757 638 640 371 373 7.304000e+03 0.000000e+00 3.058400e+04 0.00000 1 1.HB3;1.H 0 0 0 39 730.088 829.241 2.000 2.000 2.151 0.995 7716.201 8745.203 4.048 8.710 42.785 91.853 729 731 828 830 1.256000e+04 0.000000e+00 2.784800e+04 0.00000 1 11.HB;11.HD12 0 0 0 40 630.920 372.429 2.000 2.000 3.316 6.347 6668.101 3927.646 2.778 3.357 29.362 35.404 629 631 371 373 4.736000e+03 0.000000e+00 3.672000e+04 0.00000 1 1.HB2;1.H 0 0 0 41 480.098 657.178 2.000 2.000 5.087 3.011 5074.088 6930.625 1.901 2.698 20.086 28.449 479 481 656 658 4.476800e+04 0.000000e+00 2.135040e+05 0.00000 1 4.HA;4.HN2 0 0 0 42 262.713 639.858 2.000 2.000 7.639 3.214 2776.573 6747.961 1.970 2.953 20.826 31.138 261 263 638 640 4.064000e+03 0.000000e+00 2.258400e+04 0.00000 1 1.HE3;1.HB3 0 0 0 43 262.757 468.352 2.000 2.000 7.638 5.223 2777.037 4939.251 1.457 2.969 15.397 31.316 261 263 467 469 4.488000e+03 0.000000e+00 1.747200e+04 0.00000 1 1.HE3;1.HA 0 0 0 44 653.977 460.958 2.000 2.000 3.045 5.310 6911.790 4861.279 1.334 3.398 14.099 35.840 652 654 459 461 6.824000e+03 0.000000e+00 2.834400e+04 0.00000 1 11.HN1;11.HA 0 0 0 45 666.046 717.687 2.000 2.000 2.903 2.302 7039.346 7568.745 1.305 3.098 13.789 32.667 665 667 716 718 3.179200e+04 0.000000e+00 8.996000e+04 0.00000 1 8.HN3;8.HB 0 0 0 46 262.713 630.725 2.000 2.000 7.639 3.321 2776.573 6651.646 1.270 3.156 13.424 33.283 261 263 629 631 3.744000e+03 0.000000e+00 1.488000e+04 0.00000 1 1.HE3;1.HB2 0 0 0 47 556.770 728.266 2.000 2.000 4.186 2.178 5884.418 7680.312 1.907 3.470 20.154 36.597 555 557 727 729 6.656000e+03 0.000000e+00 3.444800e+04 0.00000 1 2.HA;2.HB 0 0 0 48 468.091 262.103 2.000 2.000 5.228 7.640 4947.185 2764.149 1.695 2.741 17.911 28.911 467 469 261 263 3.624000e+03 0.000000e+00 1.376000e+04 0.00000 1 1.HA;1.HE3 0 0 0 50 666.412 837.535 2.000 2.000 2.899 0.898 7043.210 8832.672 3.750 8.124 39.630 85.679 665 667 836 838 4.336000e+03 0.000000e+00 2.232000e+03 0.00000 1 8.HN3;8.HD13 0 0 0 51 650.059 642.504 2.000 2.000 3.091 3.183 6870.384 6775.865 2.404 12.182 25.402 128.475 649 651 641 643 1.824000e+05 0.000000e+00 1.256344e+06 0.00000 1 9.HN3;9.HA3 0 0 0 52 727.563 556.980 2.000 2.000 2.181 4.185 7689.506 5873.930 2.694 2.489 28.472 26.245 726 728 555 557 6.312000e+03 0.000000e+00 3.811200e+04 0.00000 1 2.HB;2.HA 0 0 0 53 653.977 731.015 2.000 2.000 3.045 2.146 6911.790 7709.304 1.400 3.985 14.796 42.025 652 654 730 732 3.025600e+04 0.000000e+00 9.044800e+04 0.00000 1 11.HN1;11.HB 0 0 0 54 675.297 477.313 2.000 2.000 2.795 5.118 7137.120 5033.759 1.847 2.556 19.524 26.956 674 676 476 478 6.166400e+04 0.000000e+00 2.774880e+05 0.00000 1 5.HN1;5.HA 0 0 0 55 290.818 759.949 2.000 2.000 7.309 1.807 3073.618 8014.450 2.058 4.355 21.753 45.923 289 291 758 760 6.496000e+03 0.000000e+00 4.633600e+04 0.00000 1 3.H;3.HB 0 0 0 56 717.172 466.848 2.000 2.000 2.303 5.241 7579.690 4923.389 3.319 2.811 35.080 29.640 716 718 465 467 4.688000e+03 0.000000e+00 3.162400e+04 0.00000 1 8.HB;8.HA 0 0 0 57 372.808 630.714 2.000 2.000 6.346 3.321 3940.150 6651.528 2.403 5.233 25.400 55.186 371 373 629 631 5.720000e+03 0.000000e+00 7.556800e+04 0.00000 1 1.H;1.HB2 0 0 0 58 461.070 731.015 2.000 2.000 5.310 2.146 4872.986 7709.304 3.091 3.557 32.669 37.515 460 462 730 732 8.312000e+03 0.000000e+00 6.785600e+04 0.00000 1 11.HA;11.HB 0 0 0 59 670.961 557.093 2.000 2.000 2.846 4.184 7091.295 5875.122 1.288 2.264 13.615 23.877 669 671 556 558 6.368000e+03 0.000000e+00 1.760800e+04 0.00000 1 2.HN1;2.HA 0 0 0 60 461.063 824.068 2.000 2.000 5.310 1.056 4872.915 8690.643 3.212 3.140 33.950 33.118 460 462 823 825 9.880000e+03 0.000000e+00 5.076000e+04 0.00000 1 11.HA;11.HG13 0 0 0 61 828.061 759.949 2.000 2.000 1.001 1.807 8751.664 8014.450 4.456 3.711 47.097 39.140 827 829 758 760 9.088000e+03 0.000000e+00 2.035200e+04 0.00000 1 3.HG13;3.HB 0 0 0 62 759.416 828.744 2.000 2.000 1.807 1.001 8026.156 8739.958 2.418 9.747 25.554 102.792 758 760 827 829 8.280000e+03 0.000000e+00 5.912800e+04 0.00000 1 3.HB;3.HG12 0 0 0 63 461.070 836.938 2.000 2.000 5.310 0.905 4872.986 8826.371 2.867 9.054 30.304 95.485 460 462 835 837 3.918400e+04 0.000000e+00 2.745760e+05 0.00000 1 11.HA;11.HG23 0 0 0 64 670.981 728.286 2.000 2.000 2.845 2.178 7091.503 7680.528 1.123 3.584 11.871 37.796 669 671 727 729 3.180800e+04 0.000000e+00 1.292320e+05 0.00000 1 2.HN1;2.HB 0 0 0 65 642.224 650.356 2.000 2.000 3.183 3.091 6787.571 6858.677 22.747 24.478 240.409 258.149 641 643 649 651 5.861600e+04 0.000000e+00 4.007840e+05 0.00000 1 9.HA3;9.HN3 0 0 0 66 726.030 499.964 2.000 2.000 2.199 4.853 7673.304 5272.641 2.200 3.232 23.252 34.088 725 727 498 500 9.560000e+03 0.000000e+00 6.404800e+04 0.00000 1 10.HB;10.HA 0 0 0 68 728.020 671.441 2.000 2.000 2.176 2.844 7694.344 7081.033 2.041 2.319 21.571 24.456 727 729 670 672 1.807200e+04 0.000000e+00 6.534400e+04 0.00000 1 2.HB;2.HN1 0 0 0 69 477.508 675.621 2.000 2.000 5.117 2.795 5046.712 7125.117 2.254 2.540 23.824 26.791 476 478 674 676 4.406400e+04 0.000000e+00 1.392560e+05 0.00000 1 5.HA;5.HN1 0 0 0 70 730.543 836.938 2.000 2.000 2.146 0.905 7721.011 8826.371 4.245 7.431 44.865 78.370 729 731 835 837 2.148800e+04 0.000000e+00 6.136800e+04 0.00000 1 11.HB;11.HG23 0 0 0 71 731.167 653.932 2.000 2.000 2.139 3.049 7727.600 6896.390 2.452 4.015 25.913 42.346 730 732 652 654 2.216800e+04 0.000000e+00 1.738080e+05 0.00000 1 11.HB;11.HN1 0 0 0 72 466.947 837.535 2.000 2.000 5.241 0.898 4935.095 8832.672 1.790 2.514 18.921 26.512 465 467 836 838 1.991200e+04 0.000000e+00 3.948000e+04 0.00000 1 8.HA;8.HG22 0 0 0 73 499.992 726.491 2.000 2.000 4.853 2.199 5284.347 7661.597 3.740 2.914 39.529 30.727 498 500 725 727 1.544000e+04 0.000000e+00 4.845600e+04 0.00000 1 10.HA;10.HB 0 0 0 74 504.847 290.338 2.000 2.000 4.796 7.309 5335.655 3061.911 1.941 3.664 20.519 38.644 503 505 289 291 5.400000e+03 0.000000e+00 2.692000e+04 0.00000 1 3.HA;3.H 0 0 0 75 630.470 468.042 2.000 2.000 3.321 5.227 6663.353 4935.991 2.831 2.931 29.923 30.909 629 631 467 469 8.224000e+03 0.000000e+00 3.280800e+04 0.00000 1 1.HB2;1.HA 0 0 0 76 714.447 479.650 2.000 2.000 2.335 5.091 7550.885 5058.409 2.284 3.811 24.134 40.192 713 715 478 480 3.624000e+03 0.000000e+00 1.693600e+04 0.00000 1 4.HB;4.HA 0 0 0 78 560.632 634.395 2.000 2.000 4.141 3.278 5925.243 6690.352 3.173 2.904 33.530 30.624 559 561 633 635 7.728000e+03 0.000000e+00 1.713600e+04 0.00000 1 12.HA2;12.HN1 0 0 0 79 656.798 479.817 2.000 2.000 3.012 5.089 6941.605 5060.169 1.138 2.697 12.031 28.445 655 657 478 480 7.077600e+04 0.000000e+00 2.744720e+05 0.00000 1 4.HN2;4.HA 0 0 0 80 307.377 726.599 2.000 2.000 7.115 2.198 3248.626 7662.737 2.579 2.856 27.256 30.118 306 308 725 727 2.296000e+03 0.000000e+00 1.078400e+04 0.00000 1 10.H;10.HB 0 0 0 81 504.847 828.744 2.000 2.000 4.796 1.001 5335.655 8739.958 1.497 2.505 15.823 26.415 503 505 827 829 7.040000e+03 0.000000e+00 2.484000e+04 0.00000 1 3.HA;3.HG12 0 0 0 82 485.080 660.364 2.000 2.000 5.028 2.974 5126.742 6964.223 3.639 4.490 38.460 47.348 484 486 659 661 6.256000e+03 0.000000e+00 3.384000e+04 0.00000 1 6.HA2;6.HN2 0 0 0 83 489.701 642.236 2.000 2.000 4.974 3.186 5175.583 6773.041 2.894 2.764 30.584 29.147 488 490 641 643 7.998400e+04 0.000000e+00 3.595680e+05 0.00000 1 9.HA2;9.HA3 0 0 0 84 485.248 632.536 2.000 2.000 5.026 3.300 5128.517 6670.739 3.236 3.173 34.205 33.461 484 486 631 633 7.855200e+04 0.000000e+00 2.448320e+05 0.00000 1 6.HA2;6.HA3 0 0 0 85 372.852 654.390 2.000 2.000 6.346 3.044 3940.618 6901.219 1.913 2.566 20.222 27.057 371 373 653 655 6.720000e+03 0.000000e+00 3.207200e+04 0.00000 1 1.H;11.HN1 0 0 0 86 372.850 582.590 2.000 2.000 6.346 3.885 3940.601 6144.008 1.867 3.831 19.734 40.397 371 373 581 583 1.003200e+04 0.000000e+00 7.532800e+04 0.00000 1 1.H;12.HA3 0 0 0 87 372.830 560.578 2.000 2.000 6.346 4.143 3940.389 5911.877 1.747 3.049 18.466 32.158 371 373 559 561 8.672000e+03 0.000000e+00 4.018400e+04 0.00000 1 1.H;12.HA2 0 0 0 88 560.885 372.429 2.000 2.000 4.138 6.347 5927.909 3927.646 2.321 2.443 24.528 25.761 559 561 371 373 7.992000e+03 0.000000e+00 4.121600e+04 0.00000 1 12.HA2;1.H 0 0 0 89 582.994 372.429 2.000 2.000 3.878 6.347 6161.578 3927.646 4.154 3.142 43.904 33.135 581 583 371 373 6.032000e+03 0.000000e+00 5.524800e+04 0.00000 1 12.HA3;1.H 0 0 0 90 653.921 726.482 2.000 2.000 3.046 2.199 6911.203 7661.503 1.292 2.877 13.654 30.336 652 654 725 727 2.770400e+04 0.000000e+00 6.255200e+04 0.00000 1 11.HN1;10.HB 0 0 0 91 707.366 656.982 2.000 2.000 2.418 3.013 7476.053 6928.555 2.747 3.150 29.028 33.223 706 708 655 657 2.227200e+04 0.000000e+00 1.744640e+05 0.00000 1 5.HB;4.HN2 0 0 0 92 714.446 675.648 2.000 2.000 2.335 2.795 7550.877 7125.406 2.722 3.273 28.768 34.519 713 715 674 676 1.716000e+04 0.000000e+00 1.454160e+05 0.00000 1 4.HB;5.HN1 0 0 0 93 675.142 714.939 2.000 2.000 2.796 2.334 7135.482 7539.774 1.974 3.326 20.868 35.071 674 676 713 715 3.242400e+04 0.000000e+00 2.038800e+05 0.00000 1 5.HN1;4.HB 0 0 0 94 631.836 660.607 2.000 2.000 3.305 2.971 6677.788 6966.780 4.089 2.668 43.211 28.134 630 632 659 661 2.407200e+04 0.000000e+00 1.212240e+05 0.00000 1 6.HA3;6.HN2 0 0 0 95 631.715 664.671 2.000 2.000 3.306 2.923 6676.509 7009.645 3.777 2.740 39.918 28.898 630 632 663 665 2.840000e+04 0.000000e+00 8.573600e+04 0.00000 1 6.HA3;7.HN3 0 0 0 96 660.035 632.191 2.000 2.000 2.974 3.304 6975.821 6667.104 1.699 2.857 17.955 30.125 659 661 631 633 4.991200e+04 0.000000e+00 2.728800e+05 0.00000 1 6.HN2;6.HA3 0 0 0 97 664.084 632.025 2.000 2.000 2.926 3.306 7018.607 6665.352 1.410 2.594 14.906 27.359 663 665 631 633 5.557600e+04 0.000000e+00 2.235600e+05 0.00000 1 7.HN3;6.HA3 0 0 0 98 632.184 485.106 2.000 2.000 3.301 5.027 6681.458 5115.942 3.351 2.939 35.419 30.997 631 633 484 486 8.410400e+04 0.000000e+00 2.663840e+05 0.00000 1 6.HA3;6.HA2 0 0 0 99 660.109 485.106 2.000 2.000 2.973 5.027 6976.598 5115.942 1.527 2.904 16.140 30.628 659 661 484 486 1.247200e+04 0.000000e+00 5.590400e+04 0.00000 1 6.HN2;6.HA2 0 0 0 100 664.083 485.203 2.000 2.000 2.926 5.026 7018.596 5116.969 1.443 3.163 15.254 33.361 663 665 484 486 5.555200e+04 0.000000e+00 2.241040e+05 0.00000 1 7.HN3;6.HA2 0 0 0 101 556.762 839.826 2.000 2.000 4.186 0.871 5884.339 8856.836 2.756 1.896 29.132 19.998 555 557 838 840 1.978400e+04 0.000000e+00 7.044000e+04 0.00000 1 2.HA;2.HG1* 0 0 0 102 556.778 872.707 2.000 2.000 4.186 0.486 5884.509 9203.600 2.017 3.018 21.322 31.829 555 557 871 873 9.792000e+03 0.000000e+00 5.744000e+04 0.00000 1 2.HA;2.HG2* 0 0 0 103 468.076 872.559 2.000 2.000 5.228 0.488 4947.027 9202.037 2.039 2.861 21.553 30.176 467 469 871 873 5.936000e+03 0.000000e+00 2.999200e+04 0.00000 1 1.HA;2.HG2* 0 0 0 104 671.013 872.722 2.000 2.000 2.845 0.486 7091.840 9203.758 1.164 2.693 12.307 28.396 670 672 871 873 2.412800e+04 0.000000e+00 7.625600e+04 0.00000 1 2.HN1;2.HG2* 0 0 0 105 727.872 872.790 2.000 2.000 2.177 0.485 7692.772 9204.468 2.294 3.058 24.248 32.251 726 728 871 873 1.562400e+04 0.000000e+00 1.092640e+05 0.00000 1 2.HB;2.HG2* 0 0 0 106 871.856 728.441 2.000 2.000 0.487 2.176 9214.525 7682.159 1.891 3.419 19.989 36.052 870 872 727 729 1.257600e+04 0.000000e+00 3.993600e+04 0.00000 1 2.HG2*;2.HB 0 0 0 107 871.871 671.712 2.000 2.000 0.487 2.841 9214.684 7083.900 1.358 2.930 14.351 30.900 870 872 670 672 1.064000e+04 0.000000e+00 4.391200e+04 0.00000 1 2.HG2*;2.HN1 0 0 0 108 871.871 630.834 2.000 2.000 0.487 3.320 9214.684 6652.795 1.459 2.941 15.416 31.012 870 872 629 631 6.608000e+03 0.000000e+00 2.771200e+04 0.00000 1 2.HG2*;1.HB2 0 0 0 109 871.989 556.893 2.000 2.000 0.485 4.186 9215.926 5873.011 1.460 2.741 15.428 28.904 870 872 555 557 1.110400e+04 0.000000e+00 6.226400e+04 0.00000 1 2.HG2*;2.HA 0 0 0 110 871.948 467.966 2.000 2.000 0.486 5.228 9215.491 4935.181 1.156 2.833 12.222 29.882 870 872 466 468 7.640000e+03 0.000000e+00 2.415200e+04 0.00000 1 2.HG2*;1.HA 0 0 0 111 556.867 290.228 2.000 2.000 4.185 7.310 5885.452 3060.757 1.923 3.045 20.320 32.112 555 557 289 291 2.185600e+04 0.000000e+00 1.273280e+05 0.00000 1 2.HA;3.H 0 0 0 112 556.832 468.082 2.000 2.000 4.186 5.227 5885.074 4936.411 1.914 2.448 20.230 25.812 555 557 467 469 8.908000e+04 0.000000e+00 4.022880e+05 0.00000 1 2.HA;1.HA 0 0 0 113 660.105 477.233 2.000 2.000 2.973 5.119 6976.559 5032.914 1.567 2.418 16.556 25.498 659 661 476 478 7.622400e+04 0.000000e+00 2.797760e+05 0.00000 1 6.HN2;5.HA 0 0 0 114 504.954 656.999 2.000 2.000 4.795 3.013 5336.788 6928.737 1.706 2.051 18.028 21.633 503 505 655 657 6.347200e+04 0.000000e+00 2.387200e+05 0.00000 1 3.HA;4.HN2 0 0 0 115 504.888 834.976 2.000 2.000 4.796 0.928 5336.087 8805.684 1.904 3.387 20.127 35.716 503 505 833 835 1.562400e+04 0.000000e+00 8.346400e+04 0.00000 1 3.HA;3.QG2 0 0 0 116 656.742 759.989 2.000 2.000 3.013 1.807 6941.014 8014.869 1.638 2.687 17.315 28.339 655 657 758 760 1.582400e+04 0.000000e+00 6.562400e+04 0.00000 1 4.HN2;3.HB 0 0 0 117 656.758 707.584 2.000 2.000 3.012 2.421 6941.182 7462.203 1.694 3.663 17.903 38.628 655 657 706 708 3.348800e+04 0.000000e+00 3.316160e+05 0.00000 1 4.HN2;5.HB 0 0 0 118 656.688 504.982 2.000 2.000 3.013 4.794 6940.439 5325.553 1.589 2.844 16.790 29.996 655 657 503 505 6.235200e+04 0.000000e+00 2.658880e+05 0.00000 1 4.HN2;3.HA 0 0 0 119 307.307 489.728 2.000 2.000 7.115 4.973 3247.882 5164.686 2.681 3.136 28.337 33.075 306 308 488 490 9.760000e+03 0.000000e+00 7.380000e+04 0.00000 1 10.H;9.HA2 0 0 0 120 653.904 372.559 2.000 2.000 3.046 6.346 6911.017 3929.020 1.429 3.088 15.103 32.562 652 654 371 373 1.077600e+04 0.000000e+00 4.144000e+04 0.00000 1 11.HN1;1.H 0 0 0 121 480.001 833.618 2.000 2.000 5.088 0.944 5073.060 8791.362 4.484 3.025 47.386 31.903 479 481 832 834 2.378400e+04 0.000000e+00 1.402400e+05 0.00000 1 4.HA;4.HG1* 0 0 0 122 480.041 849.997 2.000 2.000 5.087 0.752 5073.486 8964.093 4.962 2.807 52.438 29.605 479 481 848 850 1.404000e+04 0.000000e+00 9.314400e+04 0.00000 1 4.HA;4.HG2* 0 0 0 123 656.865 850.035 2.000 2.000 3.011 0.752 6942.312 8964.492 1.500 3.610 15.856 38.076 655 657 849 851 2.210400e+04 0.000000e+00 1.203280e+05 0.00000 1 4.HN2;4.HG2* 0 0 0 124 714.391 833.376 2.000 2.000 2.336 0.947 7550.301 8788.806 6.498 3.265 68.672 34.436 713 715 832 834 2.574400e+04 0.000000e+00 1.468000e+05 0.00000 1 4.HB;4.HG1* 0 0 0 125 714.385 849.958 2.000 2.000 2.336 0.752 7550.236 8963.680 3.104 3.049 32.803 32.159 713 715 848 850 1.759200e+04 0.000000e+00 8.801600e+04 0.00000 1 4.HB;4.HG2* 0 0 0 126 477.389 831.921 2.000 2.000 5.118 0.964 5045.460 8773.469 2.406 3.985 25.428 42.024 476 478 830 832 2.956800e+04 0.000000e+00 1.487280e+05 0.00000 1 5.HA;5.HG1* 0 0 0 127 477.597 848.555 2.000 2.000 5.116 0.769 5047.653 8948.889 2.442 5.093 25.806 53.707 476 478 847 849 1.915200e+04 0.000000e+00 1.361520e+05 0.00000 1 5.HA;5.HG2* 0 0 0 128 477.489 660.588 2.000 2.000 5.117 2.971 5046.514 6966.584 2.210 3.107 23.356 32.766 476 478 659 661 4.992000e+04 0.000000e+00 1.815920e+05 0.00000 1 5.HA;6.HN2 0 0 0 129 477.437 634.235 2.000 2.000 5.118 3.280 5045.965 6688.665 2.488 3.137 26.298 33.084 476 478 633 635 6.664000e+03 0.000000e+00 2.952800e+04 0.00000 1 5.HA;12.HN1 0 0 0 130 633.981 477.186 2.000 2.000 3.280 5.120 6700.450 5032.423 1.616 4.160 17.076 43.874 632 634 476 478 7.560000e+03 0.000000e+00 4.791200e+04 0.00000 1 12.HN1;5.HA 0 0 0 131 831.001 477.155 2.000 2.000 0.966 5.120 8782.728 5032.094 1.490 2.816 15.750 29.701 830 832 476 478 3.545600e+04 0.000000e+00 1.452240e+05 0.00000 1 5.HG1*;5.HA 0 0 0 132 848.056 477.349 2.000 2.000 0.766 5.118 8962.984 5034.142 1.614 3.643 17.055 38.419 847 849 476 478 1.801600e+04 0.000000e+00 7.521600e+04 0.00000 1 5.HG2*;5.HA 0 0 0 133 634.148 846.077 2.000 2.000 3.278 0.798 6702.218 8922.756 1.643 2.248 17.368 23.705 633 635 845 847 1.207200e+04 0.000000e+00 3.776800e+04 0.00000 1 12.HN1;10.QG1 0 0 0 134 485.147 664.817 2.000 2.000 5.027 2.922 5127.447 7011.183 3.243 2.566 34.278 27.064 484 486 663 665 2.588800e+04 0.000000e+00 1.272320e+05 0.00000 1 6.HA2;7.HN3 0 0 0 135 307.119 666.323 2.000 2.000 7.118 2.904 3245.898 7027.064 2.424 3.643 25.622 38.419 306 308 665 667 4.048000e+03 0.000000e+00 2.912800e+04 0.00000 1 10.H;8.HN3 0 0 0 136 665.981 306.312 2.000 2.000 2.904 7.122 7038.656 3230.375 1.288 3.112 13.614 32.823 664 666 305 307 7.464000e+03 0.000000e+00 2.874400e+04 0.00000 1 8.HN3;10.H 0 0 0 137 649.927 717.885 2.000 2.000 3.093 2.300 6868.984 7570.837 2.942 3.003 31.091 31.664 648 650 716 718 1.188000e+04 0.000000e+00 8.976800e+04 0.00000 1 9.HN3;8.HB 0 0 0 138 650.006 837.370 2.000 2.000 3.092 0.900 6869.826 8830.931 2.094 3.344 22.135 35.261 649 651 836 838 2.895200e+04 0.000000e+00 1.690800e+05 0.00000 1 9.HN3;8.HD13 0 0 0 139 649.848 466.620 2.000 2.000 3.093 5.244 6868.147 4920.991 1.597 2.903 16.880 30.619 648 650 465 467 5.940800e+04 0.000000e+00 2.801120e+05 0.00000 1 9.HN3;8.HA 0 0 0 140 489.527 306.898 2.000 2.000 4.976 7.115 5173.747 3236.558 3.039 3.509 32.120 37.010 488 490 305 307 6.200000e+03 0.000000e+00 3.412800e+04 0.00000 1 9.HA2;10.H 0 0 0 141 307.166 642.267 2.000 2.000 7.117 3.186 3246.394 6773.365 1.810 3.042 19.133 32.084 306 308 641 643 4.640000e+03 0.000000e+00 2.467200e+04 0.00000 1 10.H;9.HA3 0 0 0 142 307.166 846.087 2.000 2.000 7.117 0.798 3246.394 8922.862 2.826 2.575 29.871 27.157 306 308 845 847 8.840000e+03 0.000000e+00 6.747200e+04 0.00000 1 10.H;10.QG1 0 0 0 143 641.950 489.580 2.000 2.000 3.186 4.975 6784.680 5163.122 3.088 2.848 32.638 30.031 640 642 488 490 7.543200e+04 0.000000e+00 3.745920e+05 0.00000 1 9.HA3;9.HA2 0 0 0 144 477.369 837.042 2.000 2.000 5.119 0.904 5045.244 8827.469 2.387 7.812 25.228 82.381 476 478 836 838 2.304000e+04 0.000000e+00 1.097600e+05 0.00000 1 5.HA;11.HG23 0 0 0 145 499.898 824.013 2.000 2.000 4.854 1.056 5283.354 8690.069 4.542 2.878 48.003 30.349 498 500 823 825 1.206400e+04 0.000000e+00 7.981600e+04 0.00000 1 10.HA;11.HG12 0 0 0 146 726.006 654.052 2.000 2.000 2.199 3.048 7673.059 6897.655 2.945 3.209 31.129 33.846 725 727 653 655 2.096800e+04 0.000000e+00 1.532800e+05 0.00000 1 10.HB;11.HN1 0 0 0 147 461.242 634.387 2.000 2.000 5.308 3.278 4874.800 6690.261 2.292 2.892 24.222 30.502 460 462 633 635 4.308000e+04 0.000000e+00 2.846000e+05 0.00000 1 11.HA;12.HN1 0 0 0 148 582.762 560.586 2.000 2.000 3.881 4.143 6159.128 5911.960 3.475 3.682 36.730 38.831 581 583 559 561 5.788800e+04 0.000000e+00 4.440880e+05 0.00000 1 12.HA3;12.HA2 0 0 0 149 560.657 582.976 2.000 2.000 4.141 3.880 5925.503 6148.086 2.896 3.381 30.608 35.655 559 561 581 583 7.048000e+04 0.000000e+00 9.132960e+05 0.00000 1 12.HA2;12.HA3 0 0 0 150 634.040 371.967 2.000 2.000 3.279 6.353 6701.081 3922.774 1.287 2.277 13.598 24.017 633 635 370 372 7.568000e+03 0.000000e+00 2.198400e+04 0.00000 1 12.HN1;1.H 0 0 0 151 372.695 634.439 2.000 2.000 6.348 3.277 3938.958 6690.815 1.708 7.315 18.047 77.144 371 373 633 635 4.216000e+03 0.000000e+00 1.552000e+04 0.00000 1 1.H;12.HN1 0 0 0 152 478.011 583.294 2.000 2.000 5.111 3.877 5052.035 6151.436 2.894 3.565 30.590 37.593 477 479 582 584 4.680000e+03 0.000000e+00 2.083200e+04 0.00000 1 5.HA;12.HA3 0 0 0 153 583.065 478.223 2.000 2.000 3.878 5.108 6162.330 5043.356 2.438 2.804 25.770 29.568 582 584 477 479 3.848000e+03 0.000000e+00 2.360000e+04 0.00000 1 12.HA3;5.HA 0 0 0 154 634.115 460.992 2.000 2.000 3.278 5.310 6701.870 4861.635 1.433 2.636 15.143 27.798 633 635 459 461 6.215200e+04 0.000000e+00 2.607840e+05 0.00000 1 12.HN1;11.HA 0 0 0 155 262.684 262.220 2.000 2.000 7.639 7.638 2776.271 2765.375 1.722 2.275 18.202 23.993 261 263 261 263 1.003088e+06 0.000000e+00 3.753384e+06 0.00000 1 1.HE3;1.HE3 0 0 0 156 303.811 303.275 2.000 2.000 7.156 7.157 3210.933 3198.352 2.438 2.673 25.767 28.187 302 304 302 304 3.274232e+06 0.000000e+00 9.788560e+06 0.00000 1 1.HZ3;1.HZ3 0 0 0 157 372.842 372.532 2.000 2.000 6.346 6.346 3940.519 3928.733 2.321 2.431 24.526 25.633 371 373 371 373 5.455360e+05 0.000000e+00 1.892592e+06 0.00000 1 1.H;1.H 0 0 0 158 468.122 468.026 2.000 2.000 5.227 5.227 4947.519 4935.814 2.294 2.558 24.245 26.973 467 469 467 469 1.985728e+06 0.000000e+00 1.057033e+07 0.00000 1 1.HA;1.HA 0 0 0 159 630.473 630.749 2.000 2.000 3.321 3.321 6663.377 6651.898 4.161 3.956 43.975 41.720 629 631 629 631 8.027280e+05 0.000000e+00 2.619040e+06 0.00000 1 1.HB2;1.HB2 0 0 0 160 639.542 639.838 2.000 2.000 3.214 3.214 6759.231 6747.752 3.251 3.359 34.363 35.424 638 640 638 640 1.390856e+06 0.000000e+00 1.350002e+07 0.00000 1 1.HB3;1.HB3 0 0 0 161 727.988 728.467 2.000 2.000 2.176 2.176 7694.003 7682.441 3.136 3.009 33.145 31.737 726 728 727 729 1.583520e+06 0.000000e+00 6.867096e+06 0.00000 1 2.HB;2.HB 0 0 0 162 670.955 671.318 2.000 2.000 2.846 2.845 7091.233 7079.737 1.187 2.199 12.549 23.195 669 671 670 672 4.803080e+06 0.000000e+00 1.385162e+07 0.00000 1 2.HN1;2.HN1 0 0 0 163 556.770 556.947 2.000 2.000 4.186 4.185 5884.418 5873.579 2.257 2.529 23.852 26.675 555 557 555 557 8.984880e+05 0.000000e+00 4.499136e+06 0.00000 1 2.HA;2.HA 0 0 0 164 468.178 556.784 2.000 2.000 5.227 4.187 4948.106 5871.865 2.032 2.442 21.479 25.750 467 469 555 557 8.676000e+04 0.000000e+00 4.601600e+05 0.00000 1 1.HA;2.HA 0 0 0 165 871.933 872.735 2.000 2.000 0.486 0.486 9215.334 9203.893 1.472 2.309 15.558 24.355 870 872 871 873 2.677480e+06 0.000000e+00 1.042890e+07 0.00000 1 2.HG2*;2.HG2* 0 0 0 166 839.137 839.883 2.000 2.000 0.871 0.870 8868.717 8857.436 3.481 2.302 36.794 24.280 838 840 838 840 7.275484e+07 0.000000e+00 1.917055e+08 0.00000 1 2.HG1*;2.HG1* 0 0 0 167 834.228 834.913 2.000 2.000 0.929 0.929 8816.832 8805.016 3.408 2.881 36.018 30.387 833 835 833 835 4.808239e+07 0.000000e+00 1.694963e+08 0.00000 1 3.QG2;3.QG2 0 0 0 168 828.053 828.776 2.000 2.000 1.001 1.001 8751.575 8740.293 2.646 2.659 27.961 28.037 827 829 827 829 6.207352e+06 0.000000e+00 2.161280e+07 0.00000 1 3.HG12;3.HG13 0 0 0 169 759.444 759.946 2.000 2.000 1.807 1.807 8026.456 8014.414 2.989 3.067 31.588 32.349 758 760 758 760 2.244056e+06 0.000000e+00 1.691106e+07 0.00000 1 3.HB;3.HB 0 0 0 170 656.640 656.892 2.000 2.000 3.014 3.014 6939.935 6927.604 1.406 2.182 14.863 23.012 655 657 655 657 8.676576e+06 0.000000e+00 2.889364e+07 0.00000 1 4.HN2;4.HN2 0 0 0 171 504.789 504.810 2.000 2.000 4.797 4.796 5335.045 5323.740 1.914 2.436 20.229 25.693 503 505 503 505 1.034392e+06 0.000000e+00 4.780648e+06 0.00000 1 3.HA;3.HA 0 0 0 172 468.197 290.424 2.000 2.000 5.226 7.308 4948.305 3062.817 1.722 2.154 18.196 22.717 467 469 289 291 7.224000e+03 0.000000e+00 1.848000e+04 0.00000 1 1.HA;3.H 0 0 0 173 290.592 290.182 2.000 2.000 7.312 7.311 3071.223 3060.267 2.887 5.208 30.507 54.925 289 291 289 291 5.377280e+05 0.000000e+00 1.000520e+06 0.00000 1 3.H;3.H 0 0 0 174 849.312 849.956 2.000 2.000 0.751 0.752 8976.254 8963.664 2.769 2.568 29.268 27.083 848 850 848 850 8.110632e+06 0.000000e+00 3.977906e+07 0.00000 1 4.HG2*;4.HG2* 0 0 0 175 847.860 848.501 2.000 2.000 0.769 0.770 8960.912 8948.322 1.666 2.419 17.607 25.513 846 848 847 849 1.372106e+07 0.000000e+00 5.289702e+07 0.00000 1 5.HG2*;5.HG2* 0 0 0 176 832.943 833.552 2.000 2.000 0.944 0.945 8803.259 8790.669 3.212 2.647 33.950 27.913 831 833 832 834 2.910118e+07 0.000000e+00 9.790496e+07 0.00000 1 4.HG1*;4.HG1* 0 0 0 177 831.191 831.847 2.000 2.000 0.964 0.965 8784.743 8772.682 2.232 2.471 23.590 26.055 830 832 830 832 2.291805e+07 0.000000e+00 1.072521e+08 0.00000 1 5.HG1*;5.HG1* 0 0 0 178 714.431 714.893 2.000 2.000 2.335 2.335 7550.717 7539.282 3.008 3.220 31.796 33.957 713 715 713 715 1.049536e+06 0.000000e+00 4.861832e+06 0.00000 1 4.HB;4.HB 0 0 0 179 707.311 707.762 2.000 2.000 2.419 2.418 7475.474 7464.075 4.186 3.737 44.238 39.408 706 708 706 708 2.594520e+06 0.000000e+00 9.976112e+06 0.00000 1 5.HB;5.HB 0 0 0 180 675.330 675.583 2.000 2.000 2.794 2.795 7137.463 7124.724 2.158 2.473 22.812 26.075 674 676 674 676 3.795200e+06 0.000000e+00 2.014878e+07 0.00000 1 5.HN1;5.HN1 0 0 0 181 480.030 479.993 2.000 2.000 5.087 5.087 5073.369 5062.022 2.570 2.772 27.164 29.228 479 481 478 480 1.159544e+06 0.000000e+00 7.764552e+06 0.00000 1 4.HA;4.HA 0 0 0 182 477.441 477.399 2.000 2.000 5.118 5.117 5046.009 5034.663 2.336 2.535 24.691 26.735 476 478 476 478 2.150184e+06 0.000000e+00 1.103923e+07 0.00000 1 5.HA;5.HA 0 0 0 183 485.103 485.123 2.000 2.000 5.028 5.027 5126.987 5116.123 3.259 3.063 34.442 32.300 484 486 484 486 7.616960e+05 0.000000e+00 4.114568e+06 0.00000 1 6.HA2;6.HA2 0 0 0 184 664.461 664.807 2.000 2.000 2.922 2.922 7022.595 7011.074 1.934 2.235 20.440 23.569 663 665 663 665 8.067488e+06 0.000000e+00 3.039266e+07 0.00000 1 7.HN3;7.HN3 0 0 0 185 660.105 660.361 2.000 2.000 2.973 2.974 6976.559 6964.187 1.741 2.504 18.399 26.404 659 661 659 661 3.870096e+06 0.000000e+00 1.759471e+07 0.00000 1 6.HN2;6.HN2 0 0 0 186 632.336 632.512 2.000 2.000 3.299 3.300 6683.073 6670.487 5.160 4.178 54.537 44.062 631 633 631 633 6.253440e+05 0.000000e+00 2.382784e+06 0.00000 1 6.HA3;6.HA3 0 0 0 187 466.966 466.814 2.000 2.000 5.241 5.241 4935.302 4923.033 2.562 2.683 27.081 28.290 465 467 465 467 1.690904e+06 0.000000e+00 9.584056e+06 0.00000 1 8.HA;8.HA 0 0 0 188 666.455 666.691 2.000 2.000 2.898 2.900 7043.667 7030.941 2.539 2.539 26.832 26.780 665 667 665 667 4.396168e+06 0.000000e+00 6.556320e+06 0.00000 1 8.HN3;8.HN3 0 0 0 189 717.351 717.732 2.000 2.000 2.301 2.302 7581.577 7569.227 3.418 3.231 36.127 34.076 716 718 716 718 1.074800e+06 0.000000e+00 4.960600e+06 0.00000 1 8.HB;8.HB 0 0 0 190 798.265 798.988 2.000 2.000 1.351 1.350 8436.753 8426.153 4.124 3.269 43.591 34.472 797 799 797 799 1.840960e+07 0.000000e+00 1.853722e+08 0.00000 1 8.HG12;8.HG12 0 0 0 191 836.809 837.493 2.000 2.000 0.898 0.898 8844.118 8832.229 3.547 2.690 37.483 28.373 835 837 836 838 4.597270e+07 0.000000e+00 1.504132e+08 0.00000 1 8.HG22;8.HG22 0 0 0 192 489.660 489.651 2.000 2.000 4.974 4.974 5175.151 5163.873 3.010 2.946 31.809 31.067 488 490 488 490 8.472800e+05 0.000000e+00 5.430176e+06 0.00000 1 9.HA2;9.HA2 0 0 0 193 641.929 642.223 2.000 2.000 3.186 3.186 6784.453 6772.908 4.022 3.396 42.505 35.809 640 642 641 643 1.098368e+06 0.000000e+00 6.701520e+06 0.00000 1 9.HA3;9.HA3 0 0 0 194 650.003 650.355 2.000 2.000 3.092 3.091 6869.793 6858.664 1.672 2.271 17.676 23.945 649 651 649 651 1.211179e+07 0.000000e+00 4.755668e+07 0.00000 1 9.HN3;9.HN3 0 0 0 195 500.047 654.151 2.000 2.000 4.852 3.047 5284.923 6898.700 1.758 2.251 18.576 23.734 499 501 653 655 6.256800e+04 0.000000e+00 3.408800e+05 0.00000 1 10.HA;11.HN1 0 0 0 196 653.931 499.914 2.000 2.000 3.046 4.854 6911.304 5272.107 1.230 2.543 12.998 26.817 652 654 498 500 8.183200e+04 0.000000e+00 3.028160e+05 0.00000 1 11.HN1;10.HA 0 0 0 197 499.892 499.926 2.000 2.000 4.854 4.853 5283.293 5272.239 2.082 2.517 22.001 26.549 498 500 498 500 1.155016e+06 0.000000e+00 5.873176e+06 0.00000 1 10.HA;10.HA 0 0 0 198 307.377 306.925 2.000 2.000 7.115 7.115 3248.626 3236.837 2.016 2.667 21.305 28.125 306 308 305 307 8.103520e+05 0.000000e+00 2.332224e+06 0.00000 1 10.H;10.H 0 0 0 199 726.168 726.677 2.000 2.000 2.197 2.197 7674.769 7663.558 2.926 2.687 30.925 28.333 725 727 725 727 2.359800e+06 0.000000e+00 8.299696e+06 0.00000 1 10.HB;10.HB 0 0 0 200 725.906 823.737 2.000 2.000 2.200 1.060 7672.001 8687.156 3.777 2.449 39.917 25.824 724 726 822 824 1.624800e+04 0.000000e+00 5.939200e+04 0.00000 1 10.HB;11.HG12 0 0 0 201 823.335 824.047 2.000 2.000 1.056 1.056 8701.714 8690.424 2.615 2.819 27.639 29.729 822 824 823 825 8.743176e+06 0.000000e+00 5.130622e+07 0.00000 1 11.HG13;11.HG13 0 0 0 202 823.344 726.400 2.000 2.000 1.056 2.200 8701.802 7660.637 2.604 4.928 27.525 51.976 822 824 725 727 1.378400e+04 0.000000e+00 9.924800e+04 0.00000 1 11.HG13;10.HB 0 0 0 203 730.172 730.570 2.000 2.000 2.150 2.151 7717.088 7704.616 2.560 2.839 27.052 29.941 729 731 729 731 2.565928e+06 0.000000e+00 8.855576e+06 0.00000 1 11.HB;11.HB 0 0 0 204 829.994 730.770 2.000 2.000 0.978 2.149 8772.089 7706.719 2.486 3.294 26.270 34.741 828 830 729 731 2.494400e+04 0.000000e+00 1.413680e+05 0.00000 1 11.HD12;11.HB 0 0 0 205 836.201 836.905 2.000 2.000 0.905 0.905 8837.690 8826.025 2.451 2.959 25.900 31.208 835 837 835 837 1.020336e+08 0.000000e+00 3.267094e+08 0.00000 1 11.HG23;11.HG23 0 0 0 206 653.963 654.279 2.000 2.000 3.045 3.045 6911.642 6900.044 1.404 2.224 14.843 23.456 652 654 653 655 4.887880e+06 0.000000e+00 1.846029e+07 0.00000 1 11.HN1;11.HN1 0 0 0 207 560.583 560.741 2.000 2.000 4.142 4.141 5924.719 5913.590 3.027 3.092 31.992 32.604 559 561 559 561 8.336800e+05 0.000000e+00 5.792272e+06 0.00000 1 12.HA2;12.HA2 0 0 0 208 582.877 583.000 2.000 2.000 3.880 3.880 6160.348 6148.341 3.397 3.280 35.905 34.591 581 583 582 584 7.368080e+05 0.000000e+00 4.121368e+06 0.00000 1 12.HA3;12.HA3 0 0 0 209 634.072 634.345 2.000 2.000 3.279 3.279 6701.421 6689.818 1.490 2.265 15.742 23.883 633 635 633 635 3.697936e+06 0.000000e+00 1.409360e+07 0.00000 1 12.HN1;12.HN1 0 0 0 210 675.308 634.452 2.000 2.000 2.795 3.277 7137.232 6690.952 2.309 2.922 24.400 30.814 674 676 633 635 1.166400e+04 0.000000e+00 3.504000e+04 0.00000 1 5.HN1;12.HN1 0 0 0 211 634.072 675.558 2.000 2.000 3.279 2.796 6701.412 7124.455 2.546 3.588 26.910 37.843 633 635 674 676 9.040000e+03 0.000000e+00 4.894400e+04 0.00000 1 12.HN1;5.HN1 0 0 0 212 634.075 833.630 2.000 2.000 3.279 0.944 6701.454 8791.487 1.314 5.821 13.888 61.390 633 635 832 834 9.496000e+03 0.000000e+00 2.679200e+04 0.00000 1 12.HN1;4.HG1* 0 0 0 213 845.342 846.099 2.000 2.000 0.798 0.798 8934.295 8922.992 2.401 2.539 25.378 26.771 844 846 845 847 1.216278e+07 0.000000e+00 5.703327e+07 0.00000 1 10.QG1;10.QG1 0 0 0 214 836.850 837.520 2.000 2.000 0.898 0.898 8844.546 8832.515 3.546 2.714 37.472 28.625 835 837 836 838 4.589682e+07 0.000000e+00 1.877175e+08 0.00000 1 8.HD13;8.HD13 0 0 0 215 630.500 639.811 2.000 2.000 3.321 3.215 6663.663 6747.469 3.863 2.877 40.826 30.341 629 631 638 640 1.423600e+05 0.000000e+00 6.805680e+05 0.00000 1 1.HB2;1.HB3 0 0 0 216 639.549 630.641 2.000 2.000 3.214 3.322 6759.305 6650.758 3.482 4.345 36.797 45.823 638 640 629 631 1.263360e+05 0.000000e+00 9.456640e+05 0.00000 1 1.HB3;1.HB2 0 0 0 217 630.526 872.712 2.000 2.000 3.320 0.486 6663.942 9203.643 1.925 3.391 20.346 35.760 629 631 871 873 4.400000e+03 0.000000e+00 2.462400e+04 0.00000 1 1.HB2;2.HG2* 0 0 0 218 304.072 303.571 2.000 2.000 7.153 7.154 3213.699 3201.465 1.927 2.487 20.361 26.232 303 305 302 304 3.716160e+06 0.000000e+00 1.498894e+07 0.00000 1 1.HD1;1.HD1 0 0 0 219 670.973 290.394 2.000 2.000 2.845 7.308 7091.421 3062.507 0.947 2.456 10.005 25.897 669 671 289 291 6.888000e+03 0.000000e+00 1.457600e+04 0.00000 1 2.HN1;3.H 0 0 0 220 670.979 835.072 2.000 2.000 2.845 0.927 7091.481 8806.695 1.527 2.298 16.140 24.231 669 671 834 836 1.288800e+04 0.000000e+00 4.735200e+04 0.00000 1 2.HN1;3.QG2 0 0 0 221 670.955 828.678 2.000 2.000 2.846 1.002 7091.232 8739.266 1.049 4.024 11.092 42.440 669 671 827 829 9.056000e+03 0.000000e+00 1.907200e+04 0.00000 1 2.HN1;3.QG1 0 0 0 222 849.177 657.050 2.000 2.000 0.753 3.013 8974.827 6929.267 2.616 3.125 27.653 32.960 848 850 656 658 1.505600e+04 0.000000e+00 1.153440e+05 0.00000 1 4.HG2*;4.HN2 0 0 0 223 675.183 834.588 2.000 2.000 2.796 0.933 7135.909 8801.591 2.112 3.434 22.325 36.210 674 676 833 835 2.052800e+04 0.000000e+00 1.407600e+05 0.00000 1 5.HN1;4.HG1* 0 0 0 224 675.144 849.985 2.000 2.000 2.796 0.752 7135.500 8963.971 1.977 3.926 20.896 41.399 674 676 848 850 1.145600e+04 0.000000e+00 7.825600e+04 0.00000 1 5.HN1;4.HG2* 0 0 0 225 461.211 461.113 2.000 2.000 5.308 5.308 4874.477 4862.907 2.876 2.997 30.394 31.602 460 462 460 462 1.703560e+06 0.000000e+00 1.168898e+07 0.00000 1 11.HA;11.HA 0 0 0 226 829.887 830.530 2.000 2.000 0.980 0.980 8770.960 8758.797 2.739 2.640 28.947 27.845 828 830 829 831 1.316365e+07 0.000000e+00 4.506209e+07 0.00000 1 11.HD12;11.HD12 0 0 0 227 466.852 649.907 2.000 2.000 5.242 3.096 4934.093 6853.939 2.125 2.437 22.454 25.701 465 467 648 650 4.781600e+04 0.000000e+00 2.327360e+05 0.00000 1 8.HA;9.HN3 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' 12 ppm . . . 4.7 . 2 34848 1 2 . . H 1 H . 'not observed' 12 ppm . . . 4.7 . 1 34848 1 stop_ save_