data_30683 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30683 _Entry.Title ; Solution structure of the cyclic peptide 3.1B ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-08 _Entry.Accession_date 2019-11-08 _Entry.Last_release_date 2020-05-07 _Entry.Original_release_date 2020-05-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 P. Solomon P. D. . . 30683 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID BET . 30683 Bromodomain . 30683 'Cyclic Peptide' . 30683 Inhibitor . 30683 RAPID . 30683 TRANSCRIPTION . 30683 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30683 spectral_peak_list 1 30683 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 111 30683 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-11-13 . original BMRB . 30683 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6UXS 'BMRB Entry Tracking System' 30683 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30683 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution structure of the cyclic peptide 3.1B ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P. Solomon P. D. . . 30683 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30683 _Assembly.ID 1 _Assembly.Name 'Cyclic peptide 3.1B' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30683 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30683 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XWKTIXGXTWRTXQCX ; _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 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1916.273 _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 0 ACE . 30683 1 2 1 TRP . 30683 1 3 2 LYS . 30683 1 4 3 THR . 30683 1 5 4 ILE . 30683 1 6 5 ALY . 30683 1 7 6 GLY . 30683 1 8 7 ALY . 30683 1 9 8 THR . 30683 1 10 9 TRP . 30683 1 11 10 ARG . 30683 1 12 11 THR . 30683 1 13 12 ALY . 30683 1 14 13 GLN . 30683 1 15 14 CYS . 30683 1 16 15 NH2 . 30683 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 30683 1 . TRP 2 2 30683 1 . LYS 3 3 30683 1 . THR 4 4 30683 1 . ILE 5 5 30683 1 . ALY 6 6 30683 1 . GLY 7 7 30683 1 . ALY 8 8 30683 1 . THR 9 9 30683 1 . TRP 10 10 30683 1 . ARG 11 11 30683 1 . THR 12 12 30683 1 . ALY 13 13 30683 1 . GLN 14 14 30683 1 . CYS 15 15 30683 1 . NH2 16 16 30683 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 30683 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30683 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 30683 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30683 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 30683 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 30683 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 30683 ACE CC=O SMILES_CANONICAL CACTVS 3.341 30683 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30683 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 30683 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 30683 ACE O=CC SMILES ACDLabs 10.04 30683 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 30683 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30683 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 30683 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 30683 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 30683 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 30683 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 30683 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 30683 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 30683 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 30683 ACE 2 . SING C CH3 no N 2 . 30683 ACE 3 . SING C H no N 3 . 30683 ACE 4 . SING CH3 H1 no N 4 . 30683 ACE 5 . SING CH3 H2 no N 5 . 30683 ACE 6 . SING CH3 H3 no N 6 . 30683 ACE stop_ save_ save_chem_comp_ALY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ALY _Chem_comp.Entry_ID 30683 _Chem_comp.ID ALY _Chem_comp.Provenance PDB _Chem_comp.Name N(6)-ACETYLLYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ALY _Chem_comp.PDB_code ALY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code ALY _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _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 'C8 H16 N2 O3' _Chem_comp.Formula_weight 188.224 _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 1E6I _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NCCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30683 ALY CC(=O)NCCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30683 ALY CC(=O)NCCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30683 ALY CC(=O)NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 30683 ALY DTERQYGMUDWYAZ-ZETCQYMHSA-N InChIKey InChI 1.03 30683 ALY InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 InChI InChI 1.03 30683 ALY O=C(NCCCCC(N)C(=O)O)C SMILES ACDLabs 10.04 30683 ALY 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)-6-acetamido-2-amino-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30683 ALY N~6~-acetyl-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 30683 ALY 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 OH OH OH OH . O . . N 0 . . . 1 no no . . . . 9.990 . 20.290 . -7.423 . 1.006 -0.557 4.738 1 . 30683 ALY CH CH CH CH . C . . N 0 . . . 1 no no . . . . 11.031 . 21.048 . -7.196 . -0.053 0.007 4.572 2 . 30683 ALY CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . 11.087 . 21.981 . -6.014 . -0.861 0.460 5.761 3 . 30683 ALY NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . 12.165 . 21.027 . -8.042 . -0.509 0.231 3.324 4 . 30683 ALY CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.999 . 20.068 . -9.164 . 0.275 -0.208 2.167 5 . 30683 ALY CD CD CD CD . C . . N 0 . . . 1 no no . . . . 11.485 . 20.768 . -10.423 . -0.461 0.164 0.879 6 . 30683 ALY CG CG CG CG . C . . N 0 . . . 1 no no . . . . 11.544 . 19.848 . -11.637 . 0.358 -0.294 -0.327 7 . 30683 ALY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 12.935 . 19.885 . -12.249 . -0.377 0.078 -1.615 8 . 30683 ALY CA CA CA CA . C . . S 0 . . . 1 no no . . . . 13.188 . 18.796 . -13.285 . 0.442 -0.381 -2.823 9 . 30683 ALY N N N N . N . . N 0 . . . 1 no no . . . . 14.473 . 19.072 . -13.889 . 1.755 0.276 -2.802 10 . 30683 ALY C C C C . C . . N 0 . . . 1 no no . . . . 12.124 . 18.861 . -14.337 . -0.283 -0.013 -4.092 11 . 30683 ALY O O O O . O . . N 0 . . . 1 no no . . . . 12.100 . 19.891 . -15.140 . -0.079 1.056 -4.616 12 . 30683 ALY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 11.219 . 17.899 . -14.413 . -1.155 -0.873 -4.640 13 . 30683 ALY HH31 HH31 HH31 1HH3 . H . . N 0 . . . 0 no no . . . . 11.974 . 22.627 . -5.820 . -0.336 0.194 6.679 14 . 30683 ALY HH32 HH32 HH32 2HH3 . H . . N 0 . . . 0 no no . . . . 10.187 . 22.638 . -6.054 . -0.994 1.541 5.719 15 . 30683 ALY HH33 HH33 HH33 3HH3 . H . . N 0 . . . 0 no no . . . . 10.894 . 21.380 . -5.094 . -1.835 -0.027 5.746 16 . 30683 ALY HZ HZ HZ HNZ . H . . N 0 . . . 1 no no . . . . 12.980 . 21.615 . -7.868 . -1.357 0.683 3.191 17 . 30683 ALY HE3 HE3 HE3 1HCE . H . . N 0 . . . 1 no no . . . . 12.940 . 19.505 . -9.364 . 1.250 0.278 2.183 18 . 30683 ALY HE2 HE2 HE2 2HCE . H . . N 0 . . . 1 no no . . . . 11.345 . 19.211 . -8.876 . 0.409 -1.289 2.209 19 . 30683 ALY HD3 HD3 HD3 1HCD . H . . N 0 . . . 1 no no . . . . 10.459 . 21.178 . -10.271 . -1.435 -0.322 0.864 20 . 30683 ALY HD2 HD2 HD2 2HCD . H . . N 0 . . . 1 no no . . . . 12.028 . 21.724 . -10.608 . -0.594 1.245 0.837 21 . 30683 ALY HG3 HG3 HG3 1HCG . H . . N 0 . . . 1 no no . . . . 11.223 . 18.809 . -11.390 . 1.333 0.192 -0.312 22 . 30683 ALY HG2 HG2 HG2 2HCG . H . . N 0 . . . 1 no no . . . . 10.752 . 20.089 . -12.383 . 0.492 -1.375 -0.285 23 . 30683 ALY HB3 HB3 HB3 1HCB . H . . N 0 . . . 1 no no . . . . 13.145 . 20.891 . -12.680 . -1.352 -0.409 -1.631 24 . 30683 ALY HB2 HB2 HB2 2HCB . H . . N 0 . . . 1 no no . . . . 13.713 . 19.854 . -11.451 . -0.511 1.159 -1.657 25 . 30683 ALY HCA HCA HCA HCA . H . . N 0 . . . 1 no no . . . . 13.175 . 17.784 . -12.815 . 0.575 -1.462 -2.781 26 . 30683 ALY H H H 1HN . H . . N 0 . . . 1 no no . . . . 14.642 . 18.343 . -14.582 . 1.583 1.269 -2.842 27 . 30683 ALY H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 15.225 . 19.156 . -13.206 . 2.159 0.088 -1.896 28 . 30683 ALY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.544 . 17.940 . -15.080 . -1.620 -0.637 -5.454 29 . 30683 ALY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB OH CH no N 1 . 30683 ALY 2 . SING CH CH3 no N 2 . 30683 ALY 3 . SING CH NZ no N 3 . 30683 ALY 4 . SING CH3 HH31 no N 4 . 30683 ALY 5 . SING CH3 HH32 no N 5 . 30683 ALY 6 . SING CH3 HH33 no N 6 . 30683 ALY 7 . SING NZ CE no N 7 . 30683 ALY 8 . SING NZ HZ no N 8 . 30683 ALY 9 . SING CE CD no N 9 . 30683 ALY 10 . SING CE HE3 no N 10 . 30683 ALY 11 . SING CE HE2 no N 11 . 30683 ALY 12 . SING CD CG no N 12 . 30683 ALY 13 . SING CD HD3 no N 13 . 30683 ALY 14 . SING CD HD2 no N 14 . 30683 ALY 15 . SING CG CB no N 15 . 30683 ALY 16 . SING CG HG3 no N 16 . 30683 ALY 17 . SING CG HG2 no N 17 . 30683 ALY 18 . SING CB CA no N 18 . 30683 ALY 19 . SING CB HB3 no N 19 . 30683 ALY 20 . SING CB HB2 no N 20 . 30683 ALY 21 . SING CA N no N 21 . 30683 ALY 22 . SING CA C no N 22 . 30683 ALY 23 . SING CA HCA no N 23 . 30683 ALY 24 . SING N H no N 24 . 30683 ALY 25 . SING N H2 no N 25 . 30683 ALY 26 . DOUB C O no N 26 . 30683 ALY 27 . SING C OXT no N 27 . 30683 ALY 28 . SING OXT HXT no N 28 . 30683 ALY stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30683 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30683 NH2 N SMILES ACDLabs 10.04 30683 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30683 NH2 [NH2] SMILES CACTVS 3.341 30683 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30683 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30683 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30683 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30683 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30683 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30683 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30683 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30683 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 30683 NH2 2 . SING N HN2 no N 2 . 30683 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30683 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '835 uM 3.1B, 10 mM Phosphate Buffer, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 3.1B 'natural abundance' . . 1 $entity_1 . . 835 . . uM . . . . 30683 1 2 'Phosphate Buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 30683 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 30683 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30683 1 pH 7.2 . pH 30683 1 pressure 1 . atm 30683 1 temperature 278 . K 30683 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30683 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 2.98.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30683 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30683 1 . 'structure calculation' 30683 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30683 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30683 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 30683 2 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 30683 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30683 _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' . 800 . . . 30683 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 30683 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30683 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30683 1 3 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30683 1 4 1D no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30683 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 30683 _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 0.000 internal direct 1.0 . . . . . 30683 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 30683 _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 COSY' . . . 30683 1 2 '2D TOCSY' . . . 30683 1 3 '2D NOESY' . . . 30683 1 4 1D . . . 30683 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ACE H1 H 1 3.469 0.002 . . . . . . A 0 ACE H1 . 30683 1 2 . 1 . 1 1 1 ACE H2 H 1 3.353 0.005 . . . . . . A 0 ACE H2 . 30683 1 3 . 1 . 1 2 2 TRP H H 1 8.747 0.000 . . . . . . A 1 TRP H . 30683 1 4 . 1 . 1 2 2 TRP HA H 1 5.068 0.002 . . . . . . A 1 TRP HA . 30683 1 5 . 1 . 1 2 2 TRP HB2 H 1 3.048 0.005 . . . . . . A 1 TRP HB2 . 30683 1 6 . 1 . 1 2 2 TRP HB3 H 1 2.940 0.004 . . . . . . A 1 TRP HB3 . 30683 1 7 . 1 . 1 2 2 TRP HD1 H 1 7.221 0.001 . . . . . . A 1 TRP HD1 . 30683 1 8 . 1 . 1 2 2 TRP HE1 H 1 10.279 0.002 . . . . . . A 1 TRP HE1 . 30683 1 9 . 1 . 1 2 2 TRP HE3 H 1 7.382 0.000 . . . . . . A 1 TRP HE3 . 30683 1 10 . 1 . 1 2 2 TRP HZ2 H 1 7.478 0.000 . . . . . . A 1 TRP HZ2 . 30683 1 11 . 1 . 1 2 2 TRP HZ3 H 1 7.072 0.003 . . . . . . A 1 TRP HZ3 . 30683 1 12 . 1 . 1 2 2 TRP HH2 H 1 7.225 0.004 . . . . . . A 1 TRP HH2 . 30683 1 13 . 1 . 1 3 3 LYS H H 1 9.031 0.002 . . . . . . A 2 LYS H . 30683 1 14 . 1 . 1 3 3 LYS HA H 1 4.538 0.001 . . . . . . A 2 LYS HA . 30683 1 15 . 1 . 1 3 3 LYS HB2 H 1 1.184 0.005 . . . . . . A 2 LYS HB2 . 30683 1 16 . 1 . 1 3 3 LYS HB3 H 1 1.026 0.004 . . . . . . A 2 LYS HB3 . 30683 1 17 . 1 . 1 3 3 LYS HG2 H 1 1.108 0.006 . . . . . . A 2 LYS HG2 . 30683 1 18 . 1 . 1 3 3 LYS HG3 H 1 1.110 0.007 . . . . . . A 2 LYS HG3 . 30683 1 19 . 1 . 1 3 3 LYS HD2 H 1 1.580 0.005 . . . . . . A 2 LYS HD2 . 30683 1 20 . 1 . 1 3 3 LYS HD3 H 1 1.580 0.005 . . . . . . A 2 LYS HD3 . 30683 1 21 . 1 . 1 3 3 LYS HE2 H 1 2.888 0.005 . . . . . . A 2 LYS HE2 . 30683 1 22 . 1 . 1 3 3 LYS HE3 H 1 2.888 0.005 . . . . . . A 2 LYS HE3 . 30683 1 23 . 1 . 1 4 4 THR H H 1 8.451 0.003 . . . . . . A 3 THR H . 30683 1 24 . 1 . 1 4 4 THR HA H 1 5.260 0.004 . . . . . . A 3 THR HA . 30683 1 25 . 1 . 1 4 4 THR HB H 1 3.873 0.005 . . . . . . A 3 THR HB . 30683 1 26 . 1 . 1 4 4 THR HG21 H 1 1.061 0.004 . . . . . . A 3 THR HG21 . 30683 1 27 . 1 . 1 4 4 THR HG22 H 1 1.061 0.004 . . . . . . A 3 THR HG22 . 30683 1 28 . 1 . 1 4 4 THR HG23 H 1 1.061 0.004 . . . . . . A 3 THR HG23 . 30683 1 29 . 1 . 1 5 5 ILE H H 1 9.035 0.003 . . . . . . A 4 ILE H . 30683 1 30 . 1 . 1 5 5 ILE HA H 1 4.323 0.004 . . . . . . A 4 ILE HA . 30683 1 31 . 1 . 1 5 5 ILE HB H 1 1.939 0.003 . . . . . . A 4 ILE HB . 30683 1 32 . 1 . 1 5 5 ILE HG12 H 1 1.544 0.004 . . . . . . A 4 ILE HG12 . 30683 1 33 . 1 . 1 5 5 ILE HG13 H 1 1.190 0.006 . . . . . . A 4 ILE HG13 . 30683 1 34 . 1 . 1 5 5 ILE HG21 H 1 0.971 0.003 . . . . . . A 4 ILE HG21 . 30683 1 35 . 1 . 1 5 5 ILE HG22 H 1 0.971 0.003 . . . . . . A 4 ILE HG22 . 30683 1 36 . 1 . 1 5 5 ILE HG23 H 1 0.971 0.003 . . . . . . A 4 ILE HG23 . 30683 1 37 . 1 . 1 5 5 ILE HD11 H 1 0.897 0.004 . . . . . . A 4 ILE HD11 . 30683 1 38 . 1 . 1 5 5 ILE HD12 H 1 0.897 0.004 . . . . . . A 4 ILE HD12 . 30683 1 39 . 1 . 1 5 5 ILE HD13 H 1 0.897 0.004 . . . . . . A 4 ILE HD13 . 30683 1 40 . 1 . 1 6 6 ALY H H 1 9.451 0.003 . . . . . . A 5 ALY H . 30683 1 41 . 1 . 1 6 6 ALY HB2 H 1 1.961 0.002 . . . . . . A 5 ALY HB2 . 30683 1 42 . 1 . 1 6 6 ALY HB3 H 1 1.834 0.004 . . . . . . A 5 ALY HB3 . 30683 1 43 . 1 . 1 6 6 ALY HCA H 1 3.909 0.001 . . . . . . A 5 ALY HCA . 30683 1 44 . 1 . 1 6 6 ALY HD2 H 1 1.584 0.000 . . . . . . A 5 ALY HD2 . 30683 1 45 . 1 . 1 6 6 ALY HD3 H 1 1.489 0.000 . . . . . . A 5 ALY HD3 . 30683 1 46 . 1 . 1 6 6 ALY HE2 H 1 3.182 0.000 . . . . . . A 5 ALY HE2 . 30683 1 47 . 1 . 1 6 6 ALY HG2 H 1 1.455 0.000 . . . . . . A 5 ALY HG2 . 30683 1 48 . 1 . 1 6 6 ALY HG3 H 1 1.364 0.001 . . . . . . A 5 ALY HG3 . 30683 1 49 . 1 . 1 6 6 ALY HZ H 1 8.126 0.002 . . . . . . A 5 ALY HZ . 30683 1 50 . 1 . 1 7 7 GLY H H 1 8.585 0.003 . . . . . . A 6 GLY H . 30683 1 51 . 1 . 1 7 7 GLY HA2 H 1 4.097 0.002 . . . . . . A 6 GLY HA2 . 30683 1 52 . 1 . 1 7 7 GLY HA3 H 1 3.661 0.002 . . . . . . A 6 GLY HA3 . 30683 1 53 . 1 . 1 8 8 ALY H H 1 8.136 0.003 . . . . . . A 7 ALY H . 30683 1 54 . 1 . 1 8 8 ALY HB2 H 1 1.887 0.002 . . . . . . A 7 ALY HB2 . 30683 1 55 . 1 . 1 8 8 ALY HB3 H 1 1.817 0.004 . . . . . . A 7 ALY HB3 . 30683 1 56 . 1 . 1 8 8 ALY HCA H 1 4.663 0.003 . . . . . . A 7 ALY HCA . 30683 1 57 . 1 . 1 8 8 ALY HD2 H 1 1.481 0.009 . . . . . . A 7 ALY HD2 . 30683 1 58 . 1 . 1 8 8 ALY HD3 H 1 1.421 0.013 . . . . . . A 7 ALY HD3 . 30683 1 59 . 1 . 1 8 8 ALY HE2 H 1 3.042 0.003 . . . . . . A 7 ALY HE2 . 30683 1 60 . 1 . 1 8 8 ALY HE3 H 1 2.947 0.003 . . . . . . A 7 ALY HE3 . 30683 1 61 . 1 . 1 8 8 ALY HG3 H 1 1.290 0.005 . . . . . . A 7 ALY HG3 . 30683 1 62 . 1 . 1 8 8 ALY HZ H 1 7.826 0.002 . . . . . . A 7 ALY HZ . 30683 1 63 . 1 . 1 9 9 THR H H 1 8.655 0.003 . . . . . . A 8 THR H . 30683 1 64 . 1 . 1 9 9 THR HA H 1 5.415 0.003 . . . . . . A 8 THR HA . 30683 1 65 . 1 . 1 9 9 THR HB H 1 3.979 0.003 . . . . . . A 8 THR HB . 30683 1 66 . 1 . 1 9 9 THR HG21 H 1 1.201 0.005 . . . . . . A 8 THR HG21 . 30683 1 67 . 1 . 1 9 9 THR HG22 H 1 1.201 0.005 . . . . . . A 8 THR HG22 . 30683 1 68 . 1 . 1 9 9 THR HG23 H 1 1.201 0.005 . . . . . . A 8 THR HG23 . 30683 1 69 . 1 . 1 10 10 TRP H H 1 9.210 0.006 . . . . . . A 9 TRP H . 30683 1 70 . 1 . 1 10 10 TRP HB2 H 1 3.300 0.004 . . . . . . A 9 TRP HB2 . 30683 1 71 . 1 . 1 10 10 TRP HB3 H 1 3.181 0.003 . . . . . . A 9 TRP HB3 . 30683 1 72 . 1 . 1 10 10 TRP HD1 H 1 7.003 0.005 . . . . . . A 9 TRP HD1 . 30683 1 73 . 1 . 1 10 10 TRP HE1 H 1 10.215 0.002 . . . . . . A 9 TRP HE1 . 30683 1 74 . 1 . 1 10 10 TRP HE3 H 1 7.469 0.001 . . . . . . A 9 TRP HE3 . 30683 1 75 . 1 . 1 10 10 TRP HZ2 H 1 7.390 0.009 . . . . . . A 9 TRP HZ2 . 30683 1 76 . 1 . 1 10 10 TRP HZ3 H 1 7.055 0.003 . . . . . . A 9 TRP HZ3 . 30683 1 77 . 1 . 1 10 10 TRP HH2 H 1 7.137 0.003 . . . . . . A 9 TRP HH2 . 30683 1 78 . 1 . 1 11 11 ARG H H 1 8.555 0.002 . . . . . . A 10 ARG H . 30683 1 79 . 1 . 1 11 11 ARG HA H 1 3.863 0.003 . . . . . . A 10 ARG HA . 30683 1 80 . 1 . 1 11 11 ARG HB2 H 1 1.393 0.004 . . . . . . A 10 ARG HB2 . 30683 1 81 . 1 . 1 11 11 ARG HB3 H 1 1.393 0.004 . . . . . . A 10 ARG HB3 . 30683 1 82 . 1 . 1 11 11 ARG HG2 H 1 1.108 0.005 . . . . . . A 10 ARG HG2 . 30683 1 83 . 1 . 1 11 11 ARG HG3 H 1 0.564 0.012 . . . . . . A 10 ARG HG3 . 30683 1 84 . 1 . 1 11 11 ARG HD2 H 1 2.745 0.005 . . . . . . A 10 ARG HD2 . 30683 1 85 . 1 . 1 11 11 ARG HD3 H 1 2.745 0.005 . . . . . . A 10 ARG HD3 . 30683 1 86 . 1 . 1 11 11 ARG HE H 1 6.912 0.000 . . . . . . A 10 ARG HE . 30683 1 87 . 1 . 1 12 12 THR H H 1 8.357 0.003 . . . . . . A 11 THR H . 30683 1 88 . 1 . 1 12 12 THR HA H 1 4.462 0.006 . . . . . . A 11 THR HA . 30683 1 89 . 1 . 1 12 12 THR HB H 1 4.479 0.002 . . . . . . A 11 THR HB . 30683 1 90 . 1 . 1 12 12 THR HG21 H 1 1.121 0.002 . . . . . . A 11 THR HG21 . 30683 1 91 . 1 . 1 12 12 THR HG22 H 1 1.121 0.002 . . . . . . A 11 THR HG22 . 30683 1 92 . 1 . 1 12 12 THR HG23 H 1 1.121 0.002 . . . . . . A 11 THR HG23 . 30683 1 93 . 1 . 1 13 13 ALY H H 1 8.878 0.003 . . . . . . A 12 ALY H . 30683 1 94 . 1 . 1 13 13 ALY HB3 H 1 1.762 0.005 . . . . . . A 12 ALY HB3 . 30683 1 95 . 1 . 1 13 13 ALY HCA H 1 4.013 0.003 . . . . . . A 12 ALY HCA . 30683 1 96 . 1 . 1 13 13 ALY HD2 H 1 1.474 0.005 . . . . . . A 12 ALY HD2 . 30683 1 97 . 1 . 1 13 13 ALY HE2 H 1 3.133 0.002 . . . . . . A 12 ALY HE2 . 30683 1 98 . 1 . 1 13 13 ALY HG3 H 1 1.348 0.003 . . . . . . A 12 ALY HG3 . 30683 1 99 . 1 . 1 13 13 ALY HZ H 1 8.041 0.002 . . . . . . A 12 ALY HZ . 30683 1 100 . 1 . 1 14 14 GLN H H 1 8.412 0.002 . . . . . . A 13 GLN H . 30683 1 101 . 1 . 1 14 14 GLN HA H 1 4.160 0.003 . . . . . . A 13 GLN HA . 30683 1 102 . 1 . 1 14 14 GLN HB2 H 1 2.055 0.004 . . . . . . A 13 GLN HB2 . 30683 1 103 . 1 . 1 14 14 GLN HB3 H 1 2.024 0.005 . . . . . . A 13 GLN HB3 . 30683 1 104 . 1 . 1 14 14 GLN HG2 H 1 2.466 0.005 . . . . . . A 13 GLN HG2 . 30683 1 105 . 1 . 1 14 14 GLN HG3 H 1 2.378 0.003 . . . . . . A 13 GLN HG3 . 30683 1 106 . 1 . 1 14 14 GLN HE21 H 1 6.959 0.001 . . . . . . A 13 GLN HE21 . 30683 1 107 . 1 . 1 14 14 GLN HE22 H 1 7.689 0.002 . . . . . . A 13 GLN HE22 . 30683 1 108 . 1 . 1 15 15 CYS H H 1 7.692 0.005 . . . . . . A 14 CYS H . 30683 1 109 . 1 . 1 15 15 CYS HA H 1 4.445 0.002 . . . . . . A 14 CYS HA . 30683 1 110 . 1 . 1 15 15 CYS HB2 H 1 2.941 0.003 . . . . . . A 14 CYS HB2 . 30683 1 111 . 1 . 1 15 15 CYS HB3 H 1 2.749 0.004 . . . . . . A 14 CYS HB3 . 30683 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 30683 _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 3 _Spectral_peak_list.Experiment_name '2D NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H #INAME 2 H #CYANAFORMAT HH 1 3.664 4.097 1 T 4.827e+06 0.00e+00 a 0 HA3.6 HA2.6 2 4.098 3.661 1 T 2.245e+06 0.00e+00 a 0 HA2.6 HA3.6 3 8.588 3.662 1 T 1.890e+06 0.00e+00 a 0 H.6 HA3.6 4 8.587 4.094 1 T 1.423e+06 0.00e+00 a 0 H.6 HA2.6 5 8.139 3.664 1 T 4.896e+05 0.00e+00 a 0 H.7 HA3.6 6 8.137 4.094 1 T 6.289e+05 0.00e+00 a 0 H.7 HA2.6 7 8.143 4.673 1 T 5.397e+05 0.00e+00 a 0 H.7 HA.7 12 7.828 2.950 1 T 2.146e+05 0.00e+00 a 0 QZ.7 HE3.7 13 7.822 3.045 1 T 2.440e+05 0.00e+00 a 0 QZ.7 HE2.7 14 8.138 1.888 1 T 9.306e+05 0.00e+00 a 0 H.7 HB2.7 15 8.137 1.817 1 T 1.240e+06 0.00e+00 a 0 H.7 HB3.7 16 7.828 1.284 1 T 1.502e+05 0.00e+00 a 0 QZ.7 HG3.7 17 7.829 1.418 1 T 3.528e+05 0.00e+00 a 0 QZ.7 HD3.7 18 8.137 1.292 1 T 2.561e+05 0.00e+00 a 0 H.7 HG3.7 19 8.135 1.419 1 T 4.362e+05 0.00e+00 a 0 H.7 HD3.7 20 3.041 1.296 1 T 2.132e+05 0.00e+00 a 0 HE2.7 HG3.7 23 2.944 1.293 1 T 2.073e+05 0.00e+00 a 0 HE3.7 HG2.7 26 3.041 2.945 1 T 2.031e+07 0.00e+00 a 0 HE2.7 HE3.7 27 2.941 3.039 1 T 1.871e+07 0.00e+00 a 0 HE3.7 HE2.7 28 1.289 3.041 1 T 2.351e+05 0.00e+00 a 0 HG3.7 HE2.7 29 1.290 2.944 1 T 2.395e+05 0.00e+00 a 0 HG2.7 HE3.7 33 1.462 3.040 1 T 3.989e+05 0.00e+00 a 0 HD3.7 HE2.7 34 1.411 3.041 1 T 5.625e+05 0.00e+00 a 0 HD3.7 HE2.7 36 1.472 2.945 1 T 4.073e+05 0.00e+00 a 0 HD2.7 HE3.7 37 1.416 2.946 1 T 6.019e+05 0.00e+00 a 0 HD3.7 HE3.7 38 1.889 4.661 1 T 7.939e+05 0.00e+00 a 0 HB2.7 HA.7 39 1.818 4.661 1 T 9.381e+05 0.00e+00 a 0 HB3.7 HA.7 40 1.480 4.662 1 T 2.023e+05 0.00e+00 a 0 HD2.7 HA.7 41 1.414 4.661 1 T 6.116e+05 0.00e+00 a 0 HD3.7 HA.7 42 1.288 4.661 1 T 3.714e+05 0.00e+00 a 0 HG3.7 HA.7 43 1.199 5.414 1 T 7.563e+05 0.00e+00 a 0 QG2.8 HA.8 43 1.199 5.414 1 T 7.563e+05 0.00e+00 a 0 HG1.8 HA.8 44 1.199 3.977 1 T 3.396e+06 0.00e+00 a 0 QG2.8 HB.8 44 1.199 3.977 1 T 3.396e+06 0.00e+00 a 0 HG1.8 HB.8 45 3.984 5.412 1 T 3.179e+05 0.00e+00 a 0 HB.8 HA.8 46 3.975 1.205 1 T 1.704e+06 0.00e+00 a 0 HB.8 HG1.8 46 3.975 1.205 1 T 1.704e+06 0.00e+00 a 0 HB.8 QG2.8 47 8.660 1.202 1 T 3.057e+05 0.00e+00 a 0 H.8 HG1.8 47 8.660 1.202 1 T 3.057e+05 0.00e+00 a 0 H.8 QG2.8 48 8.655 3.979 1 T 6.965e+05 0.00e+00 a 0 H.8 HB.8 49 8.660 5.414 1 T 1.346e+05 0.00e+00 a 0 H.8 HA.8 50 8.655 4.661 1 T 1.961e+06 0.00e+00 a 0 H.8 HA.7 51 8.656 1.889 1 T 2.178e+05 0.00e+00 a 0 H.8 HB2.7 52 8.655 1.817 1 T 1.939e+05 0.00e+00 a 0 H.8 HB3.7 53 8.655 1.415 1 T 1.804e+05 0.00e+00 a 0 H.8 HD3.7 54 8.656 1.289 1 T 1.434e+05 0.00e+00 a 0 H.8 HG3.7 55 3.308 3.179 1 T 8.844e+06 0.00e+00 a 0 HB2.9 HB3.9 56 3.186 3.296 1 T 9.730e+06 0.00e+00 a 0 HB3.9 HB2.9 57 10.214 7.138 1 T 1.368e+05 0.00e+00 a 0 HE1.9 HH2.9 58 10.215 7.005 1 T 2.633e+06 0.00e+00 a 0 HE1.9 HD1.9 59 10.215 7.384 1 T 1.397e+06 0.00e+00 a 0 HE1.9 HZ2.9 60 9.219 7.470 1 T 1.024e+05 0.00e+00 a 0 H.9 HE3.9 61 9.204 7.382 1 T 5.343e+04 0.00e+00 a 0 H.9 HZ2.9 62 7.050 7.470 1 T 3.367e+06 0.00e+00 a 0 HZ3.9 HE3.9 64 7.054 7.142 1 T 4.146e+06 0.00e+00 a 0 HZ3.9 HH2.9 65 7.137 7.055 1 T 4.145e+06 0.00e+00 a 0 HH2.9 HZ3.9 67 7.469 3.298 1 T 1.496e+06 0.00e+00 a 0 HE3.9 HB2.9 68 7.468 3.181 1 T 9.160e+05 0.00e+00 a 0 HE3.9 HB3.9 69 7.001 3.296 1 T 1.126e+06 0.00e+00 a 0 HD1.9 HB2.9 70 7.001 3.179 1 T 1.852e+06 0.00e+00 a 0 HD1.9 HB3.9 71 7.059 3.300 1 T 1.338e+05 0.00e+00 a 0 HZ3.9 HB2.9 72 7.058 3.177 1 T 9.804e+04 0.00e+00 a 0 HZ3.9 HB3.9 78 9.212 3.181 1 T 1.108e+05 0.00e+00 a 0 H.9 HB3.9 79 9.211 3.300 1 T 7.366e+04 0.00e+00 a 0 H.9 HB2.9 81 9.218 3.979 1 T 4.899e+04 0.00e+00 a 0 H.9 HB.8 82 3.861 2.743 1 T 1.782e+05 0.00e+00 a 0 HA.10 HD2.10 83 8.557 0.585 1 T 6.695e+05 0.00e+00 a 0 H.10 HG3.10 84 8.557 1.390 1 T 1.160e+06 0.00e+00 a 0 H.10 HB2.10 85 8.555 2.740 1 T 1.553e+05 0.00e+00 a 0 H.10 HD2.10 87 8.557 3.296 1 T 6.628e+05 0.00e+00 a 0 H.10 HB2.9 88 8.557 3.180 1 T 9.541e+05 0.00e+00 a 0 H.10 HB3.9 89 8.555 3.862 1 T 5.426e+05 0.00e+00 a 0 H.10 HA.10 90 4.475 1.120 1 T 1.268e+06 0.00e+00 a 0 HA.11 HG1.11 90 4.475 1.120 1 T 1.268e+06 0.00e+00 a 0 HA.11 QG2.11 90 4.475 1.120 1 T 1.268e+06 0.00e+00 a 0 HB.11 HG1.11 90 4.475 1.120 1 T 1.268e+06 0.00e+00 a 0 HB.11 QG2.11 91 1.121 4.459 1 T 4.623e+06 0.00e+00 a 0 QG2.11 HA.11 91 1.121 4.459 1 T 4.623e+06 0.00e+00 a 0 HG1.11 HA.11 92 1.122 4.481 1 T 5.612e+06 0.00e+00 a 0 HG1.11 HB.11 92 1.122 4.481 1 T 5.612e+06 0.00e+00 a 0 QG2.11 HB.11 93 8.358 1.119 1 T 2.042e+06 0.00e+00 a 0 H.11 HG1.11 93 8.358 1.119 1 T 2.042e+06 0.00e+00 a 0 H.11 QG2.11 94 8.360 3.861 1 T 2.249e+06 0.00e+00 a 0 H.11 HA.10 96 8.362 4.460 1 T 1.041e+06 0.00e+00 a 0 H.11 HA.11 97 8.362 4.478 1 T 1.041e+06 0.00e+00 a 0 H.11 HB.11 98 8.882 1.762 1 T 3.350e+05 0.00e+00 a 0 H.12 HB2.12 100 8.881 1.348 1 T 1.014e+05 0.00e+00 a 0 H.12 HG2.12 101 8.880 4.010 1 T 1.540e+05 0.00e+00 a 0 H.12 HA.12 102 8.880 4.458 1 T 4.556e+05 0.00e+00 a 0 H.12 HA.11 103 8.879 4.478 1 T 5.779e+05 0.00e+00 a 0 H.12 HB.11 104 8.045 1.346 1 T 1.620e+05 0.00e+00 a 0 QZ.12 HG2.12 105 8.043 3.133 1 T 1.272e+05 0.00e+00 a 0 QZ.12 HE2.12 106 4.015 3.129 1 T 4.292e+04 0.00e+00 a 0 HA.12 HE3.12 107 1.760 4.012 1 T 1.812e+06 0.00e+00 a 0 HB2.12 HA.12 108 1.476 4.010 1 T 3.419e+05 0.00e+00 a 0 HD3.12 HA.12 109 1.344 4.011 1 T 5.803e+05 0.00e+00 a 0 HG2.12 HA.12 110 1.345 3.134 1 T 5.983e+05 0.00e+00 a 0 HG2.12 HE3.12 111 1.474 1.353 1 T 1.098e+07 0.00e+00 a 0 HD2.12 HG2.12 112 1.350 1.465 1 T 1.027e+07 0.00e+00 a 0 HG3.12 HD2.12 113 4.016 1.753 1 T 1.976e+06 0.00e+00 a 0 HA.12 HB2.12 114 4.013 1.473 1 T 3.147e+05 0.00e+00 a 0 HA.12 HD2.12 115 4.012 1.346 1 T 7.298e+05 0.00e+00 a 0 HA.12 HG3.12 116 8.410 2.464 1 T 1.231e+05 0.00e+00 a 0 H.13 HG2.13 117 8.414 2.378 1 T 1.326e+05 0.00e+00 a 0 H.13 HG3.13 118 8.413 2.026 1 T 6.451e+05 0.00e+00 a 0 H.13 HB3.13 119 8.414 2.054 1 T 6.244e+05 0.00e+00 a 0 H.13 HB2.13 120 8.415 4.158 1 T 3.403e+05 0.00e+00 a 0 H.13 HA.13 121 8.411 4.009 1 T 3.182e+05 0.00e+00 a 0 H.13 HA.12 122 2.469 4.157 1 T 3.582e+05 0.00e+00 a 0 HG2.13 HA.13 123 2.383 4.160 1 T 5.712e+05 0.00e+00 a 0 HG3.13 HA.13 124 2.062 4.159 1 T 1.407e+06 0.00e+00 a 0 HB2.13 HA.13 125 2.024 4.163 1 T 1.097e+06 0.00e+00 a 0 HB3.13 HA.13 126 2.376 2.459 1 T 8.866e+06 0.00e+00 a 0 HG3.13 HG2.13 127 2.465 2.380 1 T 9.646e+06 0.00e+00 a 0 HG2.13 HG3.13 128 2.049 2.462 1 T 1.136e+06 0.00e+00 a 0 HB2.13 HG2.13 129 2.021 2.463 1 T 6.837e+05 0.00e+00 a 0 HB3.13 HG2.13 130 2.053 2.376 1 T 9.666e+05 0.00e+00 a 0 HB2.13 HG3.13 132 2.018 2.377 1 T 1.023e+06 0.00e+00 a 0 HB3.13 HG3.13 133 2.942 4.444 1 T 1.020e+06 0.00e+00 a 0 HB2.14 HA.14 134 2.750 4.442 1 T 1.471e+06 0.00e+00 a 0 HB3.14 HA.14 135 2.747 2.938 1 T 7.686e+06 0.00e+00 a 0 HB3.14 HB2.14 136 7.697 2.940 1 T 2.187e+05 0.00e+00 a 0 H.14 HB2.14 137 7.682 2.751 1 T 1.392e+05 0.00e+00 a 0 H.14 HB3.14 140 7.697 4.446 1 T 1.128e+05 0.00e+00 a 0 H.14 HA.14 141 7.689 4.158 1 T 1.978e+05 0.00e+00 a 0 H.14 HA.13 142 9.456 3.909 1 T 3.912e+05 0.00e+00 a 0 H.5 HA.5 143 8.124 3.182 1 T 1.620e+05 0.00e+00 a 0 QZ.5 HE2.5 144 8.130 1.961 1 T 2.793e+05 0.00e+00 a 0 QZ.5 HB2.5 145 8.130 1.489 1 T 2.310e+05 0.00e+00 a 0 QZ.5 HD3.5 146 8.124 1.364 1 T 1.803e+05 0.00e+00 a 0 QZ.5 HG3.5 147 3.911 1.957 1 T 1.319e+06 0.00e+00 a 0 HA.5 HB2.5 148 3.908 1.836 1 T 9.336e+05 0.00e+00 a 0 HA.5 HB3.5 149 1.960 3.909 1 T 1.100e+06 0.00e+00 a 0 HB2.5 HA.5 150 1.827 3.910 1 T 8.248e+05 0.00e+00 a 0 HB3.5 HA.5 151 1.575 3.910 1 T 1.820e+05 0.00e+00 a 0 - HA.5 154 8.587 3.908 1 T 1.562e+06 0.00e+00 a 0 H.6 HA.5 155 0.898 1.937 1 T 1.031e+06 0.00e+00 a 0 QD1.4 HB.4 156 0.895 1.540 1 T 1.895e+06 0.00e+00 a 0 QD1.4 HG12.4 157 0.893 1.189 1 T 2.961e+06 0.00e+00 a 0 QD1.4 HG13.4 158 0.971 1.934 1 T 3.567e+06 0.00e+00 a 0 QG2.4 HB.4 159 0.970 1.543 1 T 1.335e+06 0.00e+00 a 0 QG2.4 HG12.4 160 1.550 4.323 1 T 3.995e+05 0.00e+00 a 0 HG12.4 HA.4 161 0.971 4.323 1 T 1.568e+06 0.00e+00 a 0 QG2.4 HA.4 162 0.897 4.324 1 T 7.582e+05 0.00e+00 a 0 QD1.4 HA.4 163 1.943 4.326 1 T 6.714e+05 0.00e+00 a 0 HB.4 HA.4 164 9.038 4.325 1 T 5.020e+05 0.00e+00 a 0 H.4 HA.4 166 9.455 4.323 1 T 5.192e+05 0.00e+00 a 0 H.5 HA.4 167 9.037 1.936 1 T 5.865e+05 0.00e+00 a 0 H.4 HB.4 168 9.033 1.543 1 T 2.619e+05 0.00e+00 a 0 H.4 HG12.4 169 9.033 1.193 1 T 7.740e+05 0.00e+00 a 0 H.4 HG13.4 170 9.037 0.975 1 T 4.066e+05 0.00e+00 a 0 H.4 QG2.4 171 9.041 0.900 1 T 1.106e+05 0.00e+00 a 0 H.4 QD1.4 172 2.746 3.861 1 T 3.485e+05 0.00e+00 a 0 HD3.10 HA.10 173 1.058 3.867 1 T 3.635e+06 0.00e+00 a 0 QG2.3 HB.3 173 1.058 3.867 1 T 3.635e+06 0.00e+00 a 0 HG1.3 HB.3 174 8.449 3.871 1 T 1.207e+06 0.00e+00 a 0 H.3 HB.3 175 8.456 5.262 1 T 3.544e+05 0.00e+00 a 0 H.3 HA.3 176 3.880 5.259 1 T 3.056e+05 0.00e+00 a 0 HB.3 HA.3 177 1.057 5.254 1 T 1.173e+06 0.00e+00 a 0 HG1.3 HA.3 177 1.057 5.254 1 T 1.173e+06 0.00e+00 a 0 QG2.3 HA.3 178 1.198 5.261 1 T 2.453e+05 0.00e+00 a 0 HG1.8 HA.3 178 1.198 5.261 1 T 2.453e+05 0.00e+00 a 0 QG2.8 HA.3 179 1.057 5.412 1 T 2.181e+05 0.00e+00 a 0 QG2.3 HA.8 179 1.057 5.412 1 T 2.181e+05 0.00e+00 a 0 HG1.3 HA.8 180 3.868 1.063 1 T 2.329e+06 0.00e+00 a 0 HB.3 QG2.3 180 3.868 1.063 1 T 2.329e+06 0.00e+00 a 0 HB.3 HG1.3 181 8.453 1.061 1 T 7.688e+05 0.00e+00 a 0 H.3 HG1.3 181 8.453 1.061 1 T 7.688e+05 0.00e+00 a 0 H.3 QG2.3 183 1.578 4.535 1 T 1.500e+05 0.00e+00 a 0 HD3.2 HA.2 184 1.180 4.535 1 T 5.325e+05 0.00e+00 a 0 HB2.2 HA.2 185 1.021 4.537 1 T 4.003e+05 0.00e+00 a 0 HB3.2 HA.2 186 9.032 1.116 1 T 8.019e+05 0.00e+00 a 0 H.2 HG3.2 189 9.031 4.539 1 T 5.513e+05 0.00e+00 a 0 H.2 HA.2 190 9.035 3.868 1 T 4.252e+05 0.00e+00 a 0 H.2 HA.10 191 8.452 4.535 1 T 3.598e+06 0.00e+00 a 0 - - 192 10.280 7.219 1 T 2.585e+06 0.00e+00 a 0 HE1.1 HD1.1 193 10.280 7.478 1 T 1.069e+06 0.00e+00 a 0 HE1.1 HZ2.1 194 7.227 7.478 1 T 3.905e+06 0.00e+00 a 0 HH2.1 HZ2.1 195 7.230 7.075 1 T 3.932e+06 0.00e+00 a 0 HH2.1 HZ3.1 196 7.072 7.225 1 T 3.694e+06 0.00e+00 a 0 HZ3.1 HH2.1 197 7.067 7.382 1 T 4.291e+06 0.00e+00 a 0 HZ3.1 HE3.1 198 7.137 7.405 1 T 4.464e+06 0.00e+00 a 0 HH2.9 HZ2.9 199 8.751 3.047 1 T 7.685e+05 0.00e+00 a 0 H.1 HB2.1 200 8.752 2.940 1 T 1.764e+06 0.00e+00 a 0 H.1 HB3.1 201 7.221 3.047 1 T 1.054e+06 0.00e+00 a 0 HH2.1 HB2.1 201 7.221 3.047 1 T 1.054e+06 0.00e+00 a 0 HD1.1 HB2.1 202 7.221 2.939 1 T 1.889e+06 0.00e+00 a 0 HD1.1 HB3.1 202 7.221 2.939 1 T 1.889e+06 0.00e+00 a 0 HH2.1 HB3.1 203 7.382 3.051 1 T 1.740e+06 0.00e+00 a 0 HE3.1 HB2.1 204 7.382 2.941 1 T 9.866e+05 0.00e+00 a 0 HE3.1 HB3.1 205 9.032 3.048 1 T 5.373e+05 0.00e+00 a 0 H.2 - 206 9.035 2.935 1 T 3.093e+05 0.00e+00 a 0 H.2 - 207 7.067 3.046 1 T 1.825e+05 0.00e+00 a 0 - - 208 7.068 2.941 1 T 1.324e+05 0.00e+00 a 0 - - 209 8.752 2.749 1 T 1.960e+05 0.00e+00 a 0 - - 210 8.751 3.466 1 T 2.401e+06 0.00e+00 a 0 - - 211 8.751 3.355 1 T 1.654e+06 0.00e+00 a 0 - - 212 8.749 1.192 1 T 6.964e+04 0.00e+00 a 0 - - 213 8.752 1.119 1 T 1.005e+05 0.00e+00 a 0 - - 214 8.747 3.858 1 T 5.218e+04 0.00e+00 a 0 - - 215 8.754 4.446 1 T 5.488e+04 0.00e+00 a 0 - - 216 10.280 3.047 1 T 5.322e+04 0.00e+00 a 0 - - 217 10.281 2.938 1 T 1.522e+05 0.00e+00 a 0 - - 218 3.872 3.051 1 T 7.595e+04 0.00e+00 a 0 - - 219 3.864 2.935 1 T 8.809e+04 0.00e+00 a 0 - - 220 9.030 3.297 1 T 3.779e+04 0.00e+00 a 0 - - 221 9.034 3.181 1 T 5.810e+04 0.00e+00 a 0 - - 222 9.043 1.820 1 T 8.382e+04 0.00e+00 a 0 - - 223 9.036 1.060 1 T 9.964e+05 0.00e+00 a 0 H.4 - 224 8.451 1.113 1 T 5.831e+05 0.00e+00 a 0 - - 225 7.471 1.116 1 T 2.879e+05 0.00e+00 a 0 - - 226 7.404 1.119 1 T 4.898e+05 0.00e+00 a 0 - - 227 7.270 1.109 1 T 7.387e+04 0.00e+00 a 0 - - 228 7.222 1.114 1 T 1.862e+05 0.00e+00 a 0 - - 229 7.138 1.118 1 T 2.894e+05 0.00e+00 a 0 - - 230 7.059 1.122 1 T 3.351e+05 0.00e+00 a 0 - - 231 7.001 1.120 1 T 6.086e+05 0.00e+00 a 0 - - 232 7.406 1.580 1 T 5.665e+05 0.00e+00 a 0 - - 233 4.531 1.182 1 T 1.795e+05 0.00e+00 a 0 - - 234 4.536 1.115 1 T 2.753e+05 0.00e+00 a 0 - - 235 4.531 1.022 1 T 1.168e+05 0.00e+00 a 0 - - 236 4.321 0.969 1 T 5.782e+05 0.00e+00 a 0 - - 237 4.321 0.899 1 T 2.607e+05 0.00e+00 a 0 - - 238 4.325 1.062 1 T 8.070e+04 0.00e+00 a 0 - - 239 4.321 1.189 1 T 3.715e+05 0.00e+00 a 0 - - 240 4.321 1.542 1 T 2.309e+05 0.00e+00 a 0 - - 241 4.330 1.931 1 T 4.215e+05 0.00e+00 a 0 - - 242 4.156 2.047 1 T 1.631e+06 0.00e+00 a 0 - - 243 4.156 2.460 1 T 2.316e+05 0.00e+00 a 0 - - 244 4.158 2.374 1 T 4.446e+05 0.00e+00 a 0 - - 245 4.448 2.747 1 T 4.231e+05 0.00e+00 a 0 - - 246 3.676 1.058 1 T 3.223e+05 0.00e+00 a 0 - - 247 3.647 1.058 1 T 2.761e+05 0.00e+00 a 0 - - 248 3.860 0.554 1 T 4.997e+05 0.00e+00 a 0 - - 249 3.823 0.485 1 T 3.864e+04 0.00e+00 a 0 - - 250 2.744 0.549 1 T 1.664e+06 0.00e+00 a 0 - - 251 2.939 0.541 1 T 2.864e+05 0.00e+00 a 0 - - 252 2.743 1.105 1 T 1.815e+06 0.00e+00 a 0 - - 262 2.937 3.466 1 T 5.537e+05 0.00e+00 a 0 - - 263 2.752 3.467 1 T 8.442e+05 0.00e+00 a 0 - - 264 2.936 3.353 1 T 4.259e+05 0.00e+00 a 0 - - 265 2.749 3.354 1 T 4.791e+05 0.00e+00 a 0 - - 266 7.688 2.465 1 T 2.686e+05 0.00e+00 a 0 HE22.13 HG2.13 267 7.689 2.375 1 T 4.115e+05 0.00e+00 a 0 HE22.13 HG3.13 268 7.139 1.935 1 T 7.484e+05 0.00e+00 a 0 - - 269 7.056 1.934 1 T 8.656e+05 0.00e+00 a 0 - - 270 7.001 1.935 1 T 4.164e+05 0.00e+00 a 0 - - 271 7.057 1.815 1 T 3.833e+05 0.00e+00 a 0 - - 272 7.469 1.890 1 T 3.289e+05 0.00e+00 a 0 - - 273 7.469 1.810 1 T 2.523e+05 0.00e+00 a 0 - - 274 7.407 0.973 1 T 1.605e+05 0.00e+00 a 0 - - 275 7.138 0.971 1 T 4.503e+05 0.00e+00 a 0 - - 276 7.056 0.970 1 T 3.774e+05 0.00e+00 a 0 - - 277 7.001 0.970 1 T 1.576e+05 0.00e+00 a 0 - - 278 7.407 0.899 1 T 2.605e+05 0.00e+00 a 0 - - 279 7.139 0.899 1 T 5.862e+05 0.00e+00 a 0 - - 280 7.057 0.900 1 T 2.335e+05 0.00e+00 a 0 - - 281 7.001 0.898 1 T 2.200e+05 0.00e+00 a 0 - - 282 7.468 1.286 1 T 6.792e+05 0.00e+00 a 0 - - 283 7.384 1.198 1 T 2.859e+06 0.00e+00 a 0 - - 284 7.224 1.198 1 T 6.407e+05 0.00e+00 a 0 - - 285 7.071 1.199 1 T 1.215e+06 0.00e+00 a 0 - - 286 7.470 1.193 1 T 2.764e+05 0.00e+00 a 0 - - 287 7.139 1.190 1 T 3.709e+05 0.00e+00 a 0 - - 288 7.001 1.191 1 T 1.708e+05 0.00e+00 a 0 - - 289 7.470 1.409 1 T 3.884e+05 0.00e+00 a 0 - - 290 7.138 1.543 1 T 5.993e+05 0.00e+00 a 0 - - 291 7.056 1.542 1 T 3.558e+05 0.00e+00 a 0 - - 292 7.481 2.742 1 T 6.153e+05 0.00e+00 a 0 - - 293 7.379 2.741 1 T 2.709e+05 0.00e+00 a 0 - - 294 7.271 2.745 1 T 1.784e+05 0.00e+00 a 0 - - 295 7.222 2.745 1 T 5.196e+05 0.00e+00 a 0 - - 296 7.382 3.982 1 T 3.167e+05 0.00e+00 a 0 - - 297 7.382 3.861 1 T 3.970e+05 0.00e+00 a 0 - - 298 7.221 3.465 1 T 5.023e+05 0.00e+00 a 0 - - 299 7.219 3.352 1 T 2.445e+05 0.00e+00 a 0 - - 300 10.213 1.120 1 T 7.482e+05 0.00e+00 a 0 - - 301 10.214 4.469 1 T 4.516e+05 0.00e+00 a 0 - - 302 8.138 1.060 1 T 3.127e+05 0.00e+00 a 0 - - 303 8.134 0.971 1 T 1.952e+05 0.00e+00 a 0 - - 304 8.588 1.057 1 T 5.372e+05 0.00e+00 a 0 - - 305 8.360 0.548 1 T 2.906e+05 0.00e+00 a 0 - - 306 8.359 1.389 1 T 2.541e+05 0.00e+00 a 0 - - 307 8.412 1.757 1 T 3.011e+05 0.00e+00 a 0 - - 308 7.830 1.789 1 T 4.128e+05 0.00e+00 a 0 - - 309 8.587 1.956 1 T 5.673e+05 0.00e+00 a 0 - - 310 8.587 1.826 1 T 4.762e+05 0.00e+00 a 0 - - 311 8.450 1.188 1 T 4.532e+05 0.00e+00 a 0 - - 312 8.361 2.937 1 T 4.216e+05 0.00e+00 a 0 - - 313 8.359 2.748 1 T 2.922e+05 0.00e+00 a 0 - - 314 7.273 4.440 1 T 4.093e+05 0.00e+00 a 0 - - 315 7.001 4.469 1 T 8.512e+05 0.00e+00 a 0 - - 316 9.037 5.254 1 T 1.454e+06 0.00e+00 a 0 H.4 HA.3 323 7.688 6.960 1 T 5.760e+06 0.00e+00 a 0 HE22.13 HE21.13 324 7.473 7.053 1 T 3.966e+06 0.00e+00 a 0 - - 325 7.483 7.224 1 T 4.831e+06 0.00e+00 a 0 - - 326 7.383 7.073 1 T 4.028e+06 0.00e+00 a 0 - - 327 7.408 7.133 1 T 5.367e+06 0.00e+00 a 0 - - 329 7.378 7.267 1 T 8.037e+05 0.00e+00 a 0 - - 330 7.381 7.220 1 T 2.500e+05 0.00e+00 a 0 - - 331 10.280 2.743 1 T 3.202e+05 0.00e+00 a 0 - - 332 10.214 1.930 1 T 2.999e+05 0.00e+00 a 0 - - 333 10.214 3.295 1 T 8.637e+04 0.00e+00 a 0 - - 334 10.214 3.179 1 T 1.248e+05 0.00e+00 a 0 - - 335 10.214 1.812 1 T 2.493e+05 0.00e+00 a 0 - - 336 10.214 0.971 1 T 1.345e+05 0.00e+00 a 0 - - 337 10.216 0.901 1 T 1.060e+05 0.00e+00 a 0 - - 338 10.280 0.565 1 T 1.137e+05 0.00e+00 a 0 - - 339 10.213 1.561 1 T 1.556e+05 0.00e+00 a 0 - - 341 10.214 1.418 1 T 1.540e+05 0.00e+00 a 0 - - 342 9.459 0.971 1 T 1.061e+05 0.00e+00 a 0 - - 343 9.467 1.948 1 T 9.807e+04 0.00e+00 a 0 - - 344 9.452 1.945 1 T 9.644e+04 0.00e+00 a 0 - - 345 8.585 4.318 1 T 1.011e+05 0.00e+00 a 0 - - 346 6.960 2.467 1 T 1.111e+05 0.00e+00 a 0 HE21.13 HG2.13 347 6.959 2.375 1 T 1.449e+05 0.00e+00 a 0 HE21.13 HG3.13 348 7.221 0.586 1 T 1.964e+05 0.00e+00 a 0 - - 349 7.072 0.590 1 T 2.147e+05 0.00e+00 a 0 - - 350 7.479 0.570 1 T 1.570e+05 0.00e+00 a 0 - - 351 7.382 0.582 1 T 1.870e+05 0.00e+00 a 0 - - 352 7.223 0.533 1 T 1.870e+05 0.00e+00 a 0 - - 353 9.205 1.200 1 T 1.498e+05 0.00e+00 a 0 - - 354 7.222 1.386 1 T 1.554e+05 0.00e+00 a 0 - - 355 7.059 1.409 1 T 2.778e+05 0.00e+00 a 0 - - 356 7.055 1.292 1 T 1.538e+05 0.00e+00 a 0 - - 357 7.003 1.065 1 T 1.042e+05 0.00e+00 a 0 - - 358 7.000 1.400 1 T 1.417e+05 0.00e+00 a 0 - - 359 7.001 1.281 1 T 8.621e+04 0.00e+00 a 0 - - 360 7.406 1.417 1 T 2.295e+05 0.00e+00 a 0 - - 361 7.388 1.396 1 T 2.200e+05 0.00e+00 a 0 - - 362 7.687 2.041 1 T 1.336e+05 0.00e+00 a 0 - - 363 7.070 2.743 1 T 1.382e+05 0.00e+00 a 0 - - 364 7.074 3.979 1 T 1.372e+05 0.00e+00 a 0 - - 365 7.071 3.865 1 T 1.411e+05 0.00e+00 a 0 - - 366 7.272 4.009 1 T 1.273e+05 0.00e+00 a 0 - - 367 7.222 3.860 1 T 1.889e+05 0.00e+00 a 0 - - 368 7.466 3.979 1 T 7.876e+04 0.00e+00 a 0 - - 369 7.472 3.863 1 T 9.603e+04 0.00e+00 a 0 - - 370 7.061 4.469 1 T 2.167e+05 0.00e+00 a 0 - - 371 9.223 5.416 1 T 2.720e+05 0.00e+00 a 0 - - 372 7.470 5.412 1 T 3.109e+05 0.00e+00 a 0 - - 373 7.381 3.471 1 T 1.499e+05 0.00e+00 a 0 - - 379 8.413 7.689 1 T 1.406e+05 0.00e+00 a 0 H.13 HE22.13 383 7.466 9.278 1 T 1.075e+05 0.00e+00 a 0 - - 384 7.470 9.229 1 T 2.757e+05 0.00e+00 a 0 - - 386 7.386 9.208 1 T 1.373e+05 0.00e+00 a 0 - - 387 7.003 9.216 1 T 1.906e+05 0.00e+00 a 0 - - 388 7.468 9.198 1 T 3.050e+05 0.00e+00 a 0 - - 389 8.748 9.034 1 T 1.439e+05 0.00e+00 a 0 - - 390 8.450 9.032 1 T 2.141e+05 0.00e+00 a 0 - - 391 8.359 9.030 1 T 9.452e+04 0.00e+00 a 0 - - 392 8.137 9.036 1 T 3.286e+05 0.00e+00 a 0 - - 393 7.467 9.031 1 T 1.928e+05 0.00e+00 a 0 - - 394 7.382 9.031 1 T 2.717e+05 0.00e+00 a 0 - - 395 7.218 9.026 1 T 1.066e+05 0.00e+00 a 0 - - 396 7.138 9.030 1 T 8.923e+04 0.00e+00 a 0 - - 397 7.056 9.033 1 T 4.735e+05 0.00e+00 a 0 - - 398 7.002 9.035 1 T 2.532e+05 0.00e+00 a 0 - - 399 7.380 8.748 1 T 2.793e+05 0.00e+00 a 0 - - 400 7.220 8.746 1 T 1.218e+06 0.00e+00 a 0 - - 401 7.472 8.557 1 T 1.376e+05 0.00e+00 a 0 - - 402 7.382 8.557 1 T 1.591e+05 0.00e+00 a 0 - - 403 7.221 8.553 1 T 6.924e+04 0.00e+00 a 0 - - 404 7.073 8.556 1 T 2.584e+05 0.00e+00 a 0 - - 405 7.000 8.556 1 T 2.411e+05 0.00e+00 a 0 - - 406 8.135 8.585 1 T 4.829e+05 0.00e+00 a 0 - - 407 8.358 8.556 1 T 1.521e+05 0.00e+00 a 0 - - 408 8.132 8.654 1 T 1.018e+05 0.00e+00 a 0 - - 409 3.465 4.442 1 T 2.190e+05 0.00e+00 a 0 - - 410 3.350 4.442 1 T 2.613e+05 0.00e+00 a 0 - - 411 2.745 1.390 1 T 1.220e+06 0.00e+00 a 0 - - 412 2.939 1.200 1 T 4.540e+05 0.00e+00 a 0 - - 413 2.883 1.187 1 T 3.323e+05 0.00e+00 a 0 - - 414 2.936 1.109 1 T 5.934e+05 0.00e+00 a 0 - - 415 2.885 1.115 1 T 9.574e+05 0.00e+00 a 0 - - 416 2.887 0.899 1 T 3.615e+05 0.00e+00 a 0 - - 417 3.184 1.200 1 T 1.268e+05 0.00e+00 a 0 - - 418 3.188 1.120 1 T 1.840e+05 0.00e+00 a 0 - - 419 3.177 0.971 1 T 1.731e+05 0.00e+00 a 0 - - 420 3.173 1.354 1 T 5.024e+05 0.00e+00 a 0 - - 421 3.127 1.346 1 T 6.749e+05 0.00e+00 a 0 - - 422 3.181 1.958 1 T 1.949e+05 0.00e+00 a 0 - - 423 3.181 1.826 1 T 1.902e+05 0.00e+00 a 0 - - 424 3.134 1.764 1 T 2.277e+05 0.00e+00 a 0 - - 425 3.043 1.421 1 T 6.651e+05 0.00e+00 a 0 - - 435 2.890 1.579 1 T 1.758e+06 0.00e+00 a 0 - - 436 2.953 1.424 1 T 6.625e+05 0.00e+00 a 0 - - 439 1.388 0.583 1 T 2.162e+06 0.00e+00 a 0 - - 441 1.105 0.537 1 T 2.165e+06 0.00e+00 a 0 - - 442 1.934 0.972 1 T 2.125e+06 0.00e+00 a 0 - - 443 1.950 0.900 1 T 6.213e+05 0.00e+00 a 0 - - 444 1.934 0.899 1 T 7.451e+05 0.00e+00 a 0 - - 445 1.189 1.542 1 T 4.312e+06 0.00e+00 a 0 - - 446 1.332 1.762 1 T 2.223e+06 0.00e+00 a 0 - - 447 1.289 1.411 1 T 5.498e+06 0.00e+00 a 0 - - 448 0.973 1.198 1 T 1.172e+06 0.00e+00 a 0 - - 449 0.899 0.976 1 T 1.069e+04 0.00e+00 a 0 - - 450 0.969 1.453 1 T 1.161e+06 0.00e+00 a 0 - - 451 0.625 1.756 1 T 1.118e+06 0.00e+00 a 0 - - 452 9.033 5.412 1 T 1.818e+05 0.00e+00 a 0 H.4 HA.8 454 7.225 8.365 1 T 5.226e+04 0.00e+00 a 0 - - 455 7.005 8.366 1 T 5.881e+04 0.00e+00 a 0 - - 456 7.380 8.356 1 T 5.954e+04 0.00e+00 a 0 - - 461 3.910 4.323 1 T 2.058e+05 0.00e+00 a 0 - - 462 3.872 4.535 1 T 1.518e+05 0.00e+00 a 0 - - 463 4.013 4.471 1 T 1.172e+05 0.00e+00 a 0 - - 464 3.865 4.472 1 T 7.415e+04 0.00e+00 a 0 - - 465 2.938 3.861 1 T 1.660e+05 0.00e+00 a 0 - - 466 3.055 3.863 1 T 1.196e+05 0.00e+00 a 0 - - 467 0.556 3.860 1 T 3.315e+05 0.00e+00 a 0 - - 468 1.448 3.909 1 T 4.034e+05 0.00e+00 a 0 - - 469 1.355 3.908 1 T 7.174e+05 0.00e+00 a 0 - - 470 1.386 3.863 1 T 4.318e+05 0.00e+00 a 0 - - 471 1.197 3.866 1 T 2.180e+05 0.00e+00 a 0 - - 472 1.121 3.860 1 T 6.368e+05 0.00e+00 a 0 - - 473 1.057 3.659 1 T 4.714e+05 0.00e+00 a 0 - - 474 0.971 3.908 1 T 2.126e+05 0.00e+00 a 0 - - 475 1.057 3.981 1 T 2.018e+05 0.00e+00 a 0 - - 476 1.129 4.009 1 T 8.260e+04 0.00e+00 a 0 - - 477 1.060 4.095 1 T 2.628e+05 0.00e+00 a 0 - - 478 1.057 4.319 1 T 2.699e+05 0.00e+00 a 0 - - 479 1.200 4.324 1 T 5.771e+05 0.00e+00 a 0 - - 480 1.760 4.470 1 T 2.339e+05 0.00e+00 a 0 - - 481 1.761 3.131 1 T 2.328e+05 0.00e+00 a 0 - - 482 1.555 3.181 1 T 4.423e+05 0.00e+00 a 0 - - 483 1.477 3.181 1 T 4.664e+05 0.00e+00 a 0 - - 484 1.457 3.172 1 T 6.583e+05 0.00e+00 a 0 - - 485 1.586 3.162 1 T 4.124e+05 0.00e+00 a 0 - - 486 1.454 3.138 1 T 4.591e+05 0.00e+00 a 0 - - 487 1.488 3.109 1 T 5.508e+05 0.00e+00 a 0 - - 488 1.123 2.886 1 T 7.070e+05 0.00e+00 a 0 - - 489 1.386 2.742 1 T 7.675e+05 0.00e+00 a 0 - - 490 1.111 2.742 1 T 1.075e+06 0.00e+00 a 0 - - 491 0.544 2.744 1 T 7.619e+05 0.00e+00 a 0 - - 492 1.542 2.895 1 T 8.769e+05 0.00e+00 a 0 - - 493 1.589 2.879 1 T 6.570e+05 0.00e+00 a 0 - - 494 1.197 3.051 1 T 7.872e+05 0.00e+00 a 0 - - 495 1.200 2.943 1 T 4.179e+05 0.00e+00 a 0 - - 496 0.972 3.179 1 T 2.600e+05 0.00e+00 a 0 - - 497 0.900 2.888 1 T 3.594e+05 0.00e+00 a 0 - - 498 1.426 1.948 1 T 4.069e+05 0.00e+00 a 0 - - 499 1.344 1.952 1 T 5.391e+05 0.00e+00 a 0 - - 500 1.547 1.933 1 T 7.402e+05 0.00e+00 a 0 - - 501 1.460 1.938 1 T 4.526e+05 0.00e+00 a 0 - - 502 1.190 1.930 1 T 4.486e+05 0.00e+00 a 0 - - 503 1.406 1.885 1 T 7.514e+05 0.00e+00 a 0 - - 504 1.281 1.888 1 T 6.205e+05 0.00e+00 a 0 - - 505 1.573 1.823 1 T 2.074e+05 0.00e+00 a 0 - - 506 1.481 1.819 1 T 9.477e+05 0.00e+00 a 0 - - 507 1.416 1.819 1 T 1.263e+06 0.00e+00 a 0 - - 508 1.343 1.818 1 T 7.689e+05 0.00e+00 a 0 - - 509 1.276 1.819 1 T 6.183e+05 0.00e+00 a 0 - - 510 1.476 1.754 1 T 8.842e+05 0.00e+00 a 0 - - 511 1.351 1.571 1 T 6.628e+05 0.00e+00 a 0 - - 512 1.089 1.577 1 T 9.593e+05 0.00e+00 a 0 - - 513 1.122 1.557 1 T 9.071e+05 0.00e+00 a 0 - - 514 1.110 1.390 1 T 5.753e+05 0.00e+00 a 0 - - 515 1.026 1.094 1 T 5.324e+06 0.00e+00 a 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-aliphatic . . 12.0166 ppm . . . 4.688 . . 30683 1 2 . . H 1 H-aliphatic . . 12.0166 ppm . . . 4.688 . . 30683 1 stop_ save_