data_30534 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30534 _Entry.Title ; Solution structure of gomesin at 278 K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-31 _Entry.Accession_date 2018-10-31 _Entry.Last_release_date 2018-11-12 _Entry.Original_release_date 2018-11-12 _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 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30534 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Y. Chin Y. K.-Y. . . 30534 2 E. Deplazes E. . . . 30534 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Beta hairpin motif' . 30534 Peptides . 30534 TOXIN . 30534 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30534 spectral_peak_list 1 30534 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 58 30534 '15N chemical shifts' 26 30534 '1H chemical shifts' 131 30534 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 . . 2022-07-14 2018-10-31 update BMRB 'update entry citation' 30534 1 . . 2019-10-30 2018-10-31 original author 'original release' 30534 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MY1 . 30534 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30534 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31589791 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The unusual conformation of cross-strand disulfide bonds is critical to the stability of beta-hairpin peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 88 _Citation.Journal_issue 3 _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 485 _Citation.Page_last 502 _Citation.Year 2020 _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 Evelyne Deplazes E. . . . 30534 1 2 'Yanni K-Y' Chin Y. K. . . 30534 1 3 Glenn King G. F. . . 30534 1 4 Ricardo Mancera R. L. . . 30534 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30534 _Assembly.ID 1 _Assembly.Name PCA-CYS-ARG-ARG-LEU-CYS-TYR-LYS-GLN-ARG-CYS-VAL-THR-TYR-CYS-ARG-GLY-ARG-NH2 _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 entity_1 1 $entity_1 A A yes . . . . . . 30534 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . . . 30534 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . . . 30534 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30534 _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 ; XCRRLCYKQRCVTYCRGRX ; _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2279.762 _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 . PCA . 30534 1 2 . CYS . 30534 1 3 . ARG . 30534 1 4 . ARG . 30534 1 5 . LEU . 30534 1 6 . CYS . 30534 1 7 . TYR . 30534 1 8 . LYS . 30534 1 9 . GLN . 30534 1 10 . ARG . 30534 1 11 . CYS . 30534 1 12 . VAL . 30534 1 13 . THR . 30534 1 14 . TYR . 30534 1 15 . CYS . 30534 1 16 . ARG . 30534 1 17 . GLY . 30534 1 18 . ARG . 30534 1 19 . NH2 . 30534 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 . PCA 1 1 30534 1 . CYS 2 2 30534 1 . ARG 3 3 30534 1 . ARG 4 4 30534 1 . LEU 5 5 30534 1 . CYS 6 6 30534 1 . TYR 7 7 30534 1 . LYS 8 8 30534 1 . GLN 9 9 30534 1 . ARG 10 10 30534 1 . CYS 11 11 30534 1 . VAL 12 12 30534 1 . THR 13 13 30534 1 . TYR 14 14 30534 1 . CYS 15 15 30534 1 . ARG 16 16 30534 1 . GLY 17 17 30534 1 . ARG 18 18 30534 1 . NH2 19 19 30534 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 30534 _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 . 115339 organism . 'Acanthoscurria gomesiana' 'Acanthoscurria gomesiana' . . Eukaryota Metazoa Acanthoscurria gomesiana . . . . . . . . . . . . . 30534 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 30534 _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' . . . . . . . . . . . . . . . . 30534 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 30534 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _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 PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _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/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/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 GLU _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 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 30534 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30534 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 30534 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 30534 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 30534 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 30534 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 30534 PCA 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)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30534 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 30534 PCA 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 . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 30534 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 30534 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 30534 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 30534 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 30534 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 30534 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 30534 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 30534 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 30534 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 30534 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 30534 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 30534 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 30534 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 30534 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 30534 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 30534 PCA 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 no N 1 . 30534 PCA 2 . SING N CD no N 2 . 30534 PCA 3 . SING N H no N 3 . 30534 PCA 4 . SING CA CB no N 4 . 30534 PCA 5 . SING CA C no N 5 . 30534 PCA 6 . SING CA HA no N 6 . 30534 PCA 7 . SING CB CG no N 7 . 30534 PCA 8 . SING CB HB2 no N 8 . 30534 PCA 9 . SING CB HB3 no N 9 . 30534 PCA 10 . SING CG CD no N 10 . 30534 PCA 11 . SING CG HG2 no N 11 . 30534 PCA 12 . SING CG HG3 no N 12 . 30534 PCA 13 . DOUB CD OE no N 13 . 30534 PCA 14 . DOUB C O no N 14 . 30534 PCA 15 . SING C OXT no N 15 . 30534 PCA 16 . SING OXT HXT no N 16 . 30534 PCA stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30534 _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 30534 NH2 N SMILES ACDLabs 10.04 30534 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30534 NH2 [NH2] SMILES CACTVS 3.341 30534 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30534 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30534 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30534 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 30534 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30534 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 . 30534 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30534 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30534 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 . 30534 NH2 2 . SING N HN2 no N 2 . 30534 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30534 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.4 mM Gomesin, 5 % D2O, 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 Gomesin 'natural abundance' . . 1 $entity_1 . . 1.4 . . mM . . . . 30534 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 30534 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 30534 _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 pH 3.5 . pH 30534 1 pressure 1 . atm 30534 1 temperature 278 . K 30534 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30534 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30534 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30534 1 refinement . 30534 1 'structure calculation' . 30534 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30534 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30534 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30534 2 'peak picking' . 30534 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30534 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30534 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30534 3 processing . 30534 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30534 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details ; Cornilescu, Delaglio and Bax TALOSn version ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax; TALOSn version' . . 30534 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'geometry optimization' . 30534 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 30534 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30534 _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 AvanceIII . 600 . . . 30534 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 30534 _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-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30534 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30534 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30534 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30534 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 30534 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 external indirect 0.25144953 . . . . . 30534 1 H 1 water protons . . . . ppm 4.7 external direct 1 . . . . . 30534 1 N 15 water protons . . . . ppm 4.7 external indirect 0.101329118 . . . . . 30534 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 30534 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.4 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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-15N HSQC' . . . 30534 1 2 '2D 1H-13C HSQC' . . . 30534 1 3 '2D 1H-1H NOESY' . . . 30534 1 4 '2D 1H-1H TOCSY' . . . 30534 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 PCA H H 1 7.868 0.030 . 1 . . . . A 1 PCA H . 30534 1 2 . 1 . 1 1 1 PCA N N 15 125.315 0.400 . 1 . . . . A 1 PCA N . 30534 1 3 . 1 . 1 1 1 PCA CA C 13 59.399 0.400 . 1 . . . . A 1 PCA CA . 30534 1 4 . 1 . 1 1 1 PCA CB C 13 28.183 0.400 . 1 . . . . A 1 PCA CB . 30534 1 5 . 1 . 1 1 1 PCA CG C 13 31.808 0.400 . 1 . . . . A 1 PCA CG . 30534 1 6 . 1 . 1 1 1 PCA HA H 1 4.168 0.030 . 1 . . . . A 1 PCA HA . 30534 1 7 . 1 . 1 1 1 PCA HB2 H 1 1.789 0.030 . 2 . . . . A 1 PCA HB2 . 30534 1 8 . 1 . 1 1 1 PCA HB3 H 1 2.310 0.030 . 2 . . . . A 1 PCA HB3 . 30534 1 9 . 1 . 1 1 1 PCA HG2 H 1 2.134 0.030 . 2 . . . . A 1 PCA HG2 . 30534 1 10 . 1 . 1 1 1 PCA HG3 H 1 2.134 0.030 . 2 . . . . A 1 PCA HG3 . 30534 1 11 . 1 . 1 2 2 CYS H H 1 8.612 0.030 . 1 . . . . A 2 CYS H . 30534 1 12 . 1 . 1 2 2 CYS HA H 1 5.215 0.030 . 1 . . . . A 2 CYS HA . 30534 1 13 . 1 . 1 2 2 CYS HB2 H 1 2.759 0.030 . 2 . . . . A 2 CYS HB2 . 30534 1 14 . 1 . 1 2 2 CYS HB3 H 1 2.361 0.030 . 2 . . . . A 2 CYS HB3 . 30534 1 15 . 1 . 1 2 2 CYS CA C 13 55.961 0.400 . 1 . . . . A 2 CYS CA . 30534 1 16 . 1 . 1 2 2 CYS CB C 13 46.246 0.400 . 1 . . . . A 2 CYS CB . 30534 1 17 . 1 . 1 2 2 CYS N N 15 119.312 0.400 . 1 . . . . A 2 CYS N . 30534 1 18 . 1 . 1 3 3 ARG H H 1 8.765 0.030 . 1 . . . . A 3 ARG H . 30534 1 19 . 1 . 1 3 3 ARG HA H 1 4.368 0.030 . 1 . . . . A 3 ARG HA . 30534 1 20 . 1 . 1 3 3 ARG HB2 H 1 1.528 0.030 . 2 . . . . A 3 ARG HB2 . 30534 1 21 . 1 . 1 3 3 ARG HB3 H 1 1.530 0.030 . 2 . . . . A 3 ARG HB3 . 30534 1 22 . 1 . 1 3 3 ARG HG2 H 1 1.423 0.030 . 2 . . . . A 3 ARG HG2 . 30534 1 23 . 1 . 1 3 3 ARG HG3 H 1 1.278 0.030 . 2 . . . . A 3 ARG HG3 . 30534 1 24 . 1 . 1 3 3 ARG HD2 H 1 2.920 0.030 . 2 . . . . A 3 ARG HD2 . 30534 1 25 . 1 . 1 3 3 ARG HD3 H 1 2.920 0.030 . 2 . . . . A 3 ARG HD3 . 30534 1 26 . 1 . 1 3 3 ARG HE H 1 6.950 0.030 . 1 . . . . A 3 ARG HE . 30534 1 27 . 1 . 1 3 3 ARG CA C 13 54.523 0.400 . 1 . . . . A 3 ARG CA . 30534 1 28 . 1 . 1 3 3 ARG CB C 13 33.167 0.400 . 1 . . . . A 3 ARG CB . 30534 1 29 . 1 . 1 3 3 ARG CG C 13 26.672 0.400 . 1 . . . . A 3 ARG CG . 30534 1 30 . 1 . 1 3 3 ARG CD C 13 43.405 0.400 . 1 . . . . A 3 ARG CD . 30534 1 31 . 1 . 1 3 3 ARG N N 15 121.826 0.400 . 1 . . . . A 3 ARG N . 30534 1 32 . 1 . 1 3 3 ARG NE N 15 83.945 0.400 . 1 . . . . A 3 ARG NE . 30534 1 33 . 1 . 1 4 4 ARG H H 1 8.535 0.030 . 1 . . . . A 4 ARG H . 30534 1 34 . 1 . 1 4 4 ARG HA H 1 4.722 0.030 . 1 . . . . A 4 ARG HA . 30534 1 35 . 1 . 1 4 4 ARG HB2 H 1 1.322 0.030 . 2 . . . . A 4 ARG HB2 . 30534 1 36 . 1 . 1 4 4 ARG HB3 H 1 1.461 0.030 . 2 . . . . A 4 ARG HB3 . 30534 1 37 . 1 . 1 4 4 ARG HG2 H 1 1.152 0.030 . 2 . . . . A 4 ARG HG2 . 30534 1 38 . 1 . 1 4 4 ARG HG3 H 1 1.152 0.030 . 2 . . . . A 4 ARG HG3 . 30534 1 39 . 1 . 1 4 4 ARG HD2 H 1 2.770 0.030 . 2 . . . . A 4 ARG HD2 . 30534 1 40 . 1 . 1 4 4 ARG HD3 H 1 2.770 0.030 . 2 . . . . A 4 ARG HD3 . 30534 1 41 . 1 . 1 4 4 ARG HE H 1 6.909 0.030 . 1 . . . . A 4 ARG HE . 30534 1 42 . 1 . 1 4 4 ARG CB C 13 31.250 0.400 . 1 . . . . A 4 ARG CB . 30534 1 43 . 1 . 1 4 4 ARG CG C 13 27.225 0.400 . 1 . . . . A 4 ARG CG . 30534 1 44 . 1 . 1 4 4 ARG CD C 13 43.351 0.400 . 1 . . . . A 4 ARG CD . 30534 1 45 . 1 . 1 4 4 ARG N N 15 123.871 0.400 . 1 . . . . A 4 ARG N . 30534 1 46 . 1 . 1 4 4 ARG NE N 15 84.254 0.400 . 1 . . . . A 4 ARG NE . 30534 1 47 . 1 . 1 5 5 LEU H H 1 8.863 0.030 . 1 . . . . A 5 LEU H . 30534 1 48 . 1 . 1 5 5 LEU HA H 1 4.468 0.030 . 1 . . . . A 5 LEU HA . 30534 1 49 . 1 . 1 5 5 LEU HB2 H 1 1.345 0.030 . 2 . . . . A 5 LEU HB2 . 30534 1 50 . 1 . 1 5 5 LEU HB3 H 1 1.345 0.030 . 2 . . . . A 5 LEU HB3 . 30534 1 51 . 1 . 1 5 5 LEU HG H 1 1.245 0.030 . 1 . . . . A 5 LEU HG . 30534 1 52 . 1 . 1 5 5 LEU HD11 H 1 0.547 0.030 . 2 . . . . A 5 LEU HD11 . 30534 1 53 . 1 . 1 5 5 LEU HD12 H 1 0.547 0.030 . 2 . . . . A 5 LEU HD12 . 30534 1 54 . 1 . 1 5 5 LEU HD13 H 1 0.547 0.030 . 2 . . . . A 5 LEU HD13 . 30534 1 55 . 1 . 1 5 5 LEU HD21 H 1 0.539 0.030 . 2 . . . . A 5 LEU HD21 . 30534 1 56 . 1 . 1 5 5 LEU HD22 H 1 0.539 0.030 . 2 . . . . A 5 LEU HD22 . 30534 1 57 . 1 . 1 5 5 LEU HD23 H 1 0.539 0.030 . 2 . . . . A 5 LEU HD23 . 30534 1 58 . 1 . 1 5 5 LEU CA C 13 53.917 0.400 . 1 . . . . A 5 LEU CA . 30534 1 59 . 1 . 1 5 5 LEU CB C 13 44.140 0.400 . 1 . . . . A 5 LEU CB . 30534 1 60 . 1 . 1 5 5 LEU CG C 13 27.081 0.400 . 1 . . . . A 5 LEU CG . 30534 1 61 . 1 . 1 5 5 LEU CD1 C 13 24.518 0.400 . 2 . . . . A 5 LEU CD1 . 30534 1 62 . 1 . 1 5 5 LEU CD2 C 13 24.002 0.400 . 2 . . . . A 5 LEU CD2 . 30534 1 63 . 1 . 1 5 5 LEU N N 15 129.373 0.400 . 1 . . . . A 5 LEU N . 30534 1 64 . 1 . 1 6 6 CYS H H 1 8.759 0.030 . 1 . . . . A 6 CYS H . 30534 1 65 . 1 . 1 6 6 CYS HA H 1 5.174 0.030 . 1 . . . . A 6 CYS HA . 30534 1 66 . 1 . 1 6 6 CYS HB2 H 1 2.436 0.030 . 2 . . . . A 6 CYS HB2 . 30534 1 67 . 1 . 1 6 6 CYS HB3 H 1 2.711 0.030 . 2 . . . . A 6 CYS HB3 . 30534 1 68 . 1 . 1 6 6 CYS CA C 13 55.263 0.400 . 1 . . . . A 6 CYS CA . 30534 1 69 . 1 . 1 6 6 CYS CB C 13 47.802 0.400 . 1 . . . . A 6 CYS CB . 30534 1 70 . 1 . 1 6 6 CYS N N 15 123.114 0.400 . 1 . . . . A 6 CYS N . 30534 1 71 . 1 . 1 7 7 TYR H H 1 8.486 0.030 . 1 . . . . A 7 TYR H . 30534 1 72 . 1 . 1 7 7 TYR HA H 1 4.327 0.030 . 1 . . . . A 7 TYR HA . 30534 1 73 . 1 . 1 7 7 TYR HB2 H 1 2.680 0.030 . 2 . . . . A 7 TYR HB2 . 30534 1 74 . 1 . 1 7 7 TYR HB3 H 1 2.680 0.030 . 2 . . . . A 7 TYR HB3 . 30534 1 75 . 1 . 1 7 7 TYR HD1 H 1 6.883 0.030 . 1 . . . . A 7 TYR HD1 . 30534 1 76 . 1 . 1 7 7 TYR HD2 H 1 6.883 0.030 . 1 . . . . A 7 TYR HD2 . 30534 1 77 . 1 . 1 7 7 TYR HE1 H 1 6.521 0.030 . 1 . . . . A 7 TYR HE1 . 30534 1 78 . 1 . 1 7 7 TYR HE2 H 1 6.521 0.030 . 1 . . . . A 7 TYR HE2 . 30534 1 79 . 1 . 1 7 7 TYR CA C 13 57.273 0.400 . 1 . . . . A 7 TYR CA . 30534 1 80 . 1 . 1 7 7 TYR CB C 13 39.539 0.400 . 1 . . . . A 7 TYR CB . 30534 1 81 . 1 . 1 7 7 TYR CD2 C 13 133.133 0.400 . 3 . . . . A 7 TYR CD2 . 30534 1 82 . 1 . 1 7 7 TYR CE1 C 13 117.875 0.400 . 3 . . . . A 7 TYR CE1 . 30534 1 83 . 1 . 1 7 7 TYR N N 15 123.857 0.400 . 1 . . . . A 7 TYR N . 30534 1 84 . 1 . 1 8 8 LYS H H 1 8.898 0.030 . 1 . . . . A 8 LYS H . 30534 1 85 . 1 . 1 8 8 LYS HA H 1 3.317 0.030 . 1 . . . . A 8 LYS HA . 30534 1 86 . 1 . 1 8 8 LYS HB2 H 1 1.423 0.030 . 2 . . . . A 8 LYS HB2 . 30534 1 87 . 1 . 1 8 8 LYS HG2 H 1 0.655 0.030 . 2 . . . . A 8 LYS HG2 . 30534 1 88 . 1 . 1 8 8 LYS HG3 H 1 0.500 0.030 . 2 . . . . A 8 LYS HG3 . 30534 1 89 . 1 . 1 8 8 LYS HD2 H 1 1.250 0.030 . 2 . . . . A 8 LYS HD2 . 30534 1 90 . 1 . 1 8 8 LYS HE2 H 1 2.606 0.030 . 2 . . . . A 8 LYS HE2 . 30534 1 91 . 1 . 1 8 8 LYS HE3 H 1 2.611 0.030 . 2 . . . . A 8 LYS HE3 . 30534 1 92 . 1 . 1 8 8 LYS HZ1 H 1 7.283 0.030 . 1 . . . . A 8 LYS HZ1 . 30534 1 93 . 1 . 1 8 8 LYS HZ2 H 1 7.283 0.030 . 1 . . . . A 8 LYS HZ2 . 30534 1 94 . 1 . 1 8 8 LYS HZ3 H 1 7.283 0.030 . 1 . . . . A 8 LYS HZ3 . 30534 1 95 . 1 . 1 8 8 LYS CA C 13 57.928 0.400 . 1 . . . . A 8 LYS CA . 30534 1 96 . 1 . 1 8 8 LYS CB C 13 29.636 0.400 . 1 . . . . A 8 LYS CB . 30534 1 97 . 1 . 1 8 8 LYS CG C 13 24.780 0.400 . 1 . . . . A 8 LYS CG . 30534 1 98 . 1 . 1 8 8 LYS CD C 13 29.074 0.400 . 1 . . . . A 8 LYS CD . 30534 1 99 . 1 . 1 8 8 LYS CE C 13 41.854 0.400 . 1 . . . . A 8 LYS CE . 30534 1 100 . 1 . 1 8 8 LYS N N 15 125.912 0.400 . 1 . . . . A 8 LYS N . 30534 1 101 . 1 . 1 8 8 LYS NZ N 15 32.417 0.400 . 1 . . . . A 8 LYS NZ . 30534 1 102 . 1 . 1 9 9 GLN H H 1 8.258 0.030 . 1 . . . . A 9 GLN H . 30534 1 103 . 1 . 1 9 9 GLN HA H 1 3.674 0.030 . 1 . . . . A 9 GLN HA . 30534 1 104 . 1 . 1 9 9 GLN HB2 H 1 1.997 0.030 . 2 . . . . A 9 GLN HB2 . 30534 1 105 . 1 . 1 9 9 GLN HB3 H 1 1.946 0.030 . 2 . . . . A 9 GLN HB3 . 30534 1 106 . 1 . 1 9 9 GLN HG2 H 1 1.991 0.030 . 2 . . . . A 9 GLN HG2 . 30534 1 107 . 1 . 1 9 9 GLN HG3 H 1 1.991 0.030 . 2 . . . . A 9 GLN HG3 . 30534 1 108 . 1 . 1 9 9 GLN HE21 H 1 6.632 0.030 . 2 . . . . A 9 GLN HE21 . 30534 1 109 . 1 . 1 9 9 GLN HE22 H 1 7.345 0.030 . 2 . . . . A 9 GLN HE22 . 30534 1 110 . 1 . 1 9 9 GLN CA C 13 56.977 0.400 . 1 . . . . A 9 GLN CA . 30534 1 111 . 1 . 1 9 9 GLN CB C 13 27.267 0.400 . 1 . . . . A 9 GLN CB . 30534 1 112 . 1 . 1 9 9 GLN CG C 13 34.393 0.400 . 1 . . . . A 9 GLN CG . 30534 1 113 . 1 . 1 9 9 GLN N N 15 112.280 0.400 . 1 . . . . A 9 GLN N . 30534 1 114 . 1 . 1 9 9 GLN NE2 N 15 112.416 0.400 . 1 . . . . A 9 GLN NE2 . 30534 1 115 . 1 . 1 10 10 ARG H H 1 7.651 0.030 . 1 . . . . A 10 ARG H . 30534 1 116 . 1 . 1 10 10 ARG HA H 1 4.357 0.030 . 1 . . . . A 10 ARG HA . 30534 1 117 . 1 . 1 10 10 ARG HB2 H 1 1.703 0.030 . 2 . . . . A 10 ARG HB2 . 30534 1 118 . 1 . 1 10 10 ARG HB3 H 1 1.587 0.030 . 2 . . . . A 10 ARG HB3 . 30534 1 119 . 1 . 1 10 10 ARG HG2 H 1 1.358 0.030 . 2 . . . . A 10 ARG HG2 . 30534 1 120 . 1 . 1 10 10 ARG HG3 H 1 1.238 0.030 . 2 . . . . A 10 ARG HG3 . 30534 1 121 . 1 . 1 10 10 ARG HD2 H 1 2.941 0.030 . 2 . . . . A 10 ARG HD2 . 30534 1 122 . 1 . 1 10 10 ARG HD3 H 1 2.941 0.030 . 2 . . . . A 10 ARG HD3 . 30534 1 123 . 1 . 1 10 10 ARG HE H 1 6.975 0.030 . 1 . . . . A 10 ARG HE . 30534 1 124 . 1 . 1 10 10 ARG CA C 13 55.221 0.400 . 1 . . . . A 10 ARG CA . 30534 1 125 . 1 . 1 10 10 ARG CB C 13 31.049 0.400 . 1 . . . . A 10 ARG CB . 30534 1 126 . 1 . 1 10 10 ARG CG C 13 27.026 0.400 . 1 . . . . A 10 ARG CG . 30534 1 127 . 1 . 1 10 10 ARG CD C 13 43.109 0.400 . 1 . . . . A 10 ARG CD . 30534 1 128 . 1 . 1 10 10 ARG N N 15 120.997 0.400 . 1 . . . . A 10 ARG N . 30534 1 129 . 1 . 1 10 10 ARG NE N 15 84.219 0.400 . 1 . . . . A 10 ARG NE . 30534 1 130 . 1 . 1 11 11 CYS H H 1 8.707 0.030 . 1 . . . . A 11 CYS H . 30534 1 131 . 1 . 1 11 11 CYS HA H 1 5.334 0.030 . 1 . . . . A 11 CYS HA . 30534 1 132 . 1 . 1 11 11 CYS HB2 H 1 2.726 0.030 . 2 . . . . A 11 CYS HB2 . 30534 1 133 . 1 . 1 11 11 CYS HB3 H 1 2.210 0.030 . 2 . . . . A 11 CYS HB3 . 30534 1 134 . 1 . 1 11 11 CYS CA C 13 55.434 0.400 . 1 . . . . A 11 CYS CA . 30534 1 135 . 1 . 1 11 11 CYS CB C 13 47.470 0.400 . 1 . . . . A 11 CYS CB . 30534 1 136 . 1 . 1 11 11 CYS N N 15 124.042 0.400 . 1 . . . . A 11 CYS N . 30534 1 137 . 1 . 1 12 12 VAL H H 1 8.659 0.030 . 1 . . . . A 12 VAL H . 30534 1 138 . 1 . 1 12 12 VAL HA H 1 4.092 0.030 . 1 . . . . A 12 VAL HA . 30534 1 139 . 1 . 1 12 12 VAL HB H 1 1.737 0.030 . 1 . . . . A 12 VAL HB . 30534 1 140 . 1 . 1 12 12 VAL HG11 H 1 0.451 0.030 . 2 . . . . A 12 VAL HG11 . 30534 1 141 . 1 . 1 12 12 VAL HG12 H 1 0.451 0.030 . 2 . . . . A 12 VAL HG12 . 30534 1 142 . 1 . 1 12 12 VAL HG13 H 1 0.451 0.030 . 2 . . . . A 12 VAL HG13 . 30534 1 143 . 1 . 1 12 12 VAL HG21 H 1 0.601 0.030 . 2 . . . . A 12 VAL HG21 . 30534 1 144 . 1 . 1 12 12 VAL HG22 H 1 0.601 0.030 . 2 . . . . A 12 VAL HG22 . 30534 1 145 . 1 . 1 12 12 VAL HG23 H 1 0.601 0.030 . 2 . . . . A 12 VAL HG23 . 30534 1 146 . 1 . 1 12 12 VAL CA C 13 60.212 0.400 . 1 . . . . A 12 VAL CA . 30534 1 147 . 1 . 1 12 12 VAL CB C 13 35.460 0.400 . 1 . . . . A 12 VAL CB . 30534 1 148 . 1 . 1 12 12 VAL CG1 C 13 20.796 0.400 . 2 . . . . A 12 VAL CG1 . 30534 1 149 . 1 . 1 12 12 VAL CG2 C 13 19.857 0.400 . 2 . . . . A 12 VAL CG2 . 30534 1 150 . 1 . 1 12 12 VAL N N 15 121.010 0.400 . 1 . . . . A 12 VAL N . 30534 1 151 . 1 . 1 13 13 THR H H 1 8.383 0.030 . 1 . . . . A 13 THR H . 30534 1 152 . 1 . 1 13 13 THR HA H 1 4.557 0.030 . 1 . . . . A 13 THR HA . 30534 1 153 . 1 . 1 13 13 THR HB H 1 3.644 0.030 . 1 . . . . A 13 THR HB . 30534 1 154 . 1 . 1 13 13 THR HG21 H 1 0.810 0.030 . 1 . . . . A 13 THR HG21 . 30534 1 155 . 1 . 1 13 13 THR HG22 H 1 0.810 0.030 . 1 . . . . A 13 THR HG22 . 30534 1 156 . 1 . 1 13 13 THR HG23 H 1 0.810 0.030 . 1 . . . . A 13 THR HG23 . 30534 1 157 . 1 . 1 13 13 THR CA C 13 62.133 0.400 . 1 . . . . A 13 THR CA . 30534 1 158 . 1 . 1 13 13 THR CB C 13 69.133 0.400 . 1 . . . . A 13 THR CB . 30534 1 159 . 1 . 1 13 13 THR CG2 C 13 22.446 0.400 . 1 . . . . A 13 THR CG2 . 30534 1 160 . 1 . 1 13 13 THR N N 15 120.586 0.400 . 1 . . . . A 13 THR N . 30534 1 161 . 1 . 1 14 14 TYR H H 1 8.899 0.030 . 1 . . . . A 14 TYR H . 30534 1 162 . 1 . 1 14 14 TYR HA H 1 4.529 0.030 . 1 . . . . A 14 TYR HA . 30534 1 163 . 1 . 1 14 14 TYR HB2 H 1 2.662 0.030 . 2 . . . . A 14 TYR HB2 . 30534 1 164 . 1 . 1 14 14 TYR HB3 H 1 2.585 0.030 . 2 . . . . A 14 TYR HB3 . 30534 1 165 . 1 . 1 14 14 TYR HD1 H 1 6.783 0.030 . 1 . . . . A 14 TYR HD1 . 30534 1 166 . 1 . 1 14 14 TYR HD2 H 1 6.783 0.030 . 1 . . . . A 14 TYR HD2 . 30534 1 167 . 1 . 1 14 14 TYR HE1 H 1 6.479 0.030 . 1 . . . . A 14 TYR HE1 . 30534 1 168 . 1 . 1 14 14 TYR HE2 H 1 6.479 0.030 . 1 . . . . A 14 TYR HE2 . 30534 1 169 . 1 . 1 14 14 TYR CA C 13 56.611 0.400 . 1 . . . . A 14 TYR CA . 30534 1 170 . 1 . 1 14 14 TYR CB C 13 40.677 0.400 . 1 . . . . A 14 TYR CB . 30534 1 171 . 1 . 1 14 14 TYR CD2 C 13 132.930 0.400 . 3 . . . . A 14 TYR CD2 . 30534 1 172 . 1 . 1 14 14 TYR CE2 C 13 117.919 0.400 . 3 . . . . A 14 TYR CE2 . 30534 1 173 . 1 . 1 14 14 TYR N N 15 128.218 0.400 . 1 . . . . A 14 TYR N . 30534 1 174 . 1 . 1 15 15 CYS H H 1 8.704 0.030 . 1 . . . . A 15 CYS H . 30534 1 175 . 1 . 1 15 15 CYS HA H 1 4.903 0.030 . 1 . . . . A 15 CYS HA . 30534 1 176 . 1 . 1 15 15 CYS HB2 H 1 2.595 0.030 . 2 . . . . A 15 CYS HB2 . 30534 1 177 . 1 . 1 15 15 CYS HB3 H 1 2.595 0.030 . 2 . . . . A 15 CYS HB3 . 30534 1 178 . 1 . 1 15 15 CYS CB C 13 45.886 0.400 . 1 . . . . A 15 CYS CB . 30534 1 179 . 1 . 1 15 15 CYS N N 15 124.579 0.400 . 1 . . . . A 15 CYS N . 30534 1 180 . 1 . 1 16 16 ARG H H 1 7.819 0.030 . 1 . . . . A 16 ARG H . 30534 1 181 . 1 . 1 16 16 ARG HA H 1 3.957 0.030 . 1 . . . . A 16 ARG HA . 30534 1 182 . 1 . 1 16 16 ARG HB2 H 1 1.488 0.030 . 2 . . . . A 16 ARG HB2 . 30534 1 183 . 1 . 1 16 16 ARG HG2 H 1 1.569 0.030 . 2 . . . . A 16 ARG HG2 . 30534 1 184 . 1 . 1 16 16 ARG HG3 H 1 1.390 0.030 . 2 . . . . A 16 ARG HG3 . 30534 1 185 . 1 . 1 16 16 ARG HD2 H 1 2.918 0.030 . 2 . . . . A 16 ARG HD2 . 30534 1 186 . 1 . 1 16 16 ARG HD3 H 1 2.918 0.030 . 2 . . . . A 16 ARG HD3 . 30534 1 187 . 1 . 1 16 16 ARG HE H 1 6.930 0.030 . 1 . . . . A 16 ARG HE . 30534 1 188 . 1 . 1 16 16 ARG CA C 13 56.083 0.400 . 1 . . . . A 16 ARG CA . 30534 1 189 . 1 . 1 16 16 ARG CB C 13 30.715 0.400 . 1 . . . . A 16 ARG CB . 30534 1 190 . 1 . 1 16 16 ARG CG C 13 26.765 0.400 . 1 . . . . A 16 ARG CG . 30534 1 191 . 1 . 1 16 16 ARG CD C 13 43.156 0.400 . 1 . . . . A 16 ARG CD . 30534 1 192 . 1 . 1 16 16 ARG N N 15 122.907 0.400 . 1 . . . . A 16 ARG N . 30534 1 193 . 1 . 1 16 16 ARG NE N 15 84.351 0.400 . 1 . . . . A 16 ARG NE . 30534 1 194 . 1 . 1 17 17 GLY H H 1 8.409 0.030 . 1 . . . . A 17 GLY H . 30534 1 195 . 1 . 1 17 17 GLY HA2 H 1 3.673 0.030 . 2 . . . . A 17 GLY HA2 . 30534 1 196 . 1 . 1 17 17 GLY HA3 H 1 3.673 0.030 . 2 . . . . A 17 GLY HA3 . 30534 1 197 . 1 . 1 17 17 GLY CA C 13 44.760 0.400 . 1 . . . . A 17 GLY CA . 30534 1 198 . 1 . 1 17 17 GLY N N 15 111.641 0.400 . 1 . . . . A 17 GLY N . 30534 1 199 . 1 . 1 18 18 ARG H H 1 8.143 0.030 . 1 . . . . A 18 ARG H . 30534 1 200 . 1 . 1 18 18 ARG HA H 1 3.994 0.030 . 1 . . . . A 18 ARG HA . 30534 1 201 . 1 . 1 18 18 ARG HB2 H 1 1.570 0.030 . 2 . . . . A 18 ARG HB2 . 30534 1 202 . 1 . 1 18 18 ARG HB3 H 1 1.437 0.030 . 2 . . . . A 18 ARG HB3 . 30534 1 203 . 1 . 1 18 18 ARG HG2 H 1 1.332 0.030 . 2 . . . . A 18 ARG HG2 . 30534 1 204 . 1 . 1 18 18 ARG HD2 H 1 2.890 0.030 . 2 . . . . A 18 ARG HD2 . 30534 1 205 . 1 . 1 18 18 ARG HD3 H 1 2.890 0.030 . 2 . . . . A 18 ARG HD3 . 30534 1 206 . 1 . 1 18 18 ARG HE H 1 6.941 0.030 . 1 . . . . A 18 ARG HE . 30534 1 207 . 1 . 1 18 18 ARG CA C 13 55.674 0.400 . 1 . . . . A 18 ARG CA . 30534 1 208 . 1 . 1 18 18 ARG CB C 13 30.669 0.400 . 1 . . . . A 18 ARG CB . 30534 1 209 . 1 . 1 18 18 ARG CG C 13 26.725 0.400 . 1 . . . . A 18 ARG CG . 30534 1 210 . 1 . 1 18 18 ARG CD C 13 43.006 0.400 . 1 . . . . A 18 ARG CD . 30534 1 211 . 1 . 1 18 18 ARG N N 15 121.147 0.400 . 1 . . . . A 18 ARG N . 30534 1 212 . 1 . 1 18 18 ARG NE N 15 84.116 0.400 . 1 . . . . A 18 ARG NE . 30534 1 213 . 1 . 1 19 19 NH2 N N 15 108.417 0.400 . 1 . . . . A 19 NH2 N . 30534 1 214 . 1 . 1 19 19 NH2 HN1 H 1 6.943 0.030 . 1 . . . . A 19 NH2 HN1 . 30534 1 215 . 1 . 1 19 19 NH2 HN2 H 1 7.508 0.030 . 1 . . . . A 19 NH2 HN2 . 30534 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 30534 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H #INAME 2 h #CYANAFORMAT Hh 1 4.360 8.706 1 T 1.246e+06 0.00e+00 a 0 0 0 0 2 4.539 8.703 1 T 1.149e+06 0.00e+00 a 0 0 0 0 3 0.546 8.759 1 T 1.494e+05 0.00e+00 a 0 0 0 0 4 2.711 8.487 1 T 3.338e+05 0.00e+00 a 0 0 0 0 5 2.436 8.486 1 T 2.063e+05 0.00e+00 a 0 0 0 0 6 2.685 8.486 1 T 4.645e+05 0.00e+00 a 0 0 0 0 7 0.492 8.898 1 T 1.521e+05 0.00e+00 a 0 0 0 0 8 0.648 8.898 1 T 1.316e+05 0.00e+00 a 0 0 0 0 9 0.809 8.897 1 T 2.757e+05 0.00e+00 a 0 0 0 0 10 1.989 8.897 1 T 2.071e+04 0.00e+00 a 0 0 0 0 11 2.360 8.896 1 T 4.115e+04 0.00e+00 a 0 0 0 0 12 2.671 8.898 1 T 4.008e+05 0.00e+00 a 0 0 0 0 13 2.587 8.898 1 T 2.569e+05 0.00e+00 a 0 0 0 0 14 3.650 8.897 1 T 7.111e+04 0.00e+00 a 0 0 0 0 15 3.315 8.898 1 T 8.417e+05 0.00e+00 a 0 0 0 0 16 4.563 8.897 1 T 9.522e+05 0.00e+00 a 0 0 0 0 17 4.330 8.898 1 T 8.845e+05 0.00e+00 a 0 0 0 0 18 5.200 8.896 1 T 5.189e+04 0.00e+00 a 0 0 0 0 19 6.496 8.892 1 T 3.151e+04 0.00e+00 a 0 0 0 0 20 6.886 8.898 1 T 9.870e+04 0.00e+00 a 0 0 0 0 21 6.781 8.895 1 T 1.321e+05 0.00e+00 a 0 0 0 0 22 7.643 8.896 1 T 2.525e+04 0.00e+00 a 0 0 0 0 23 8.257 8.898 1 T 1.463e+05 0.00e+00 a 0 0 0 0 24 8.496 8.893 1 T 7.017e+04 0.00e+00 a 0 0 0 0 25 8.386 8.896 1 T 6.876e+04 0.00e+00 a 0 0 0 0 26 8.756 8.898 1 T 1.962e+05 0.00e+00 a 0 0 0 0 27 8.704 8.887 1 T 1.065e+05 0.00e+00 a 0 0 0 0 28 1.421 8.897 1 T 2.509e+05 0.00e+00 a 0 0 0 0 29 1.256 8.897 1 T 8.967e+04 0.00e+00 a 0 0 0 0 30 1.160 8.897 1 T 7.029e+04 0.00e+00 a 0 0 0 0 31 1.508 8.899 1 T 4.557e+04 0.00e+00 a 0 0 0 0 32 0.547 8.861 1 T 8.692e+04 0.00e+00 a 0 0 0 0 33 0.560 8.861 1 T 8.654e+04 0.00e+00 a 0 0 0 0 34 0.458 8.863 1 T 3.143e+04 0.00e+00 a 0 0 0 0 35 1.151 8.863 1 T 1.899e+05 0.00e+00 a 0 0 0 0 36 1.256 8.861 1 T 1.116e+05 0.00e+00 a 0 0 0 0 37 1.343 8.863 1 T 4.716e+05 0.00e+00 a 0 0 0 0 38 1.423 8.862 1 T 8.021e+04 0.00e+00 a 0 0 0 0 39 1.737 8.866 1 T 2.880e+04 0.00e+00 a 0 0 0 0 40 1.738 8.898 1 T 2.082e+04 0.00e+00 a 0 0 0 0 41 2.213 8.863 1 T 3.861e+04 0.00e+00 a 0 0 0 0 42 2.752 8.863 1 T 6.129e+04 0.00e+00 a 0 0 0 0 43 4.479 8.862 1 T 1.812e+05 0.00e+00 a 0 0 0 0 44 4.726 8.866 1 T 4.136e+05 0.00e+00 a 0 0 0 0 45 5.174 8.862 1 T 2.549e+04 0.00e+00 a 0 0 0 0 46 5.328 8.863 1 T 5.529e+04 0.00e+00 a 0 0 0 0 47 6.475 8.862 1 T 2.621e+04 0.00e+00 a 0 0 0 0 48 8.520 8.861 1 T 6.819e+04 0.00e+00 a 0 0 0 0 49 8.657 8.863 1 T 2.009e+05 0.00e+00 a 0 0 0 0 50 8.384 8.863 1 T 2.917e+04 0.00e+00 a 0 0 0 0 51 6.780 8.862 1 T 4.738e+04 0.00e+00 a 0 0 0 0 52 0.811 8.763 1 T 1.216e+05 0.00e+00 a 0 0 0 0 53 1.156 8.763 1 T 2.589e+04 0.00e+00 a 0 0 0 0 54 1.347 8.758 1 T 2.316e+05 0.00e+00 a 0 0 0 0 55 1.278 8.765 1 T 1.254e+05 0.00e+00 a 0 0 0 0 56 1.425 8.765 1 T 1.602e+05 0.00e+00 a 0 0 0 0 57 1.530 8.764 1 T 2.482e+05 0.00e+00 a 0 0 0 0 58 2.364 8.763 1 T 2.689e+05 0.00e+00 a 0 0 0 0 59 2.424 8.760 1 T 1.799e+05 0.00e+00 a 0 0 0 0 60 2.594 8.760 1 T 7.902e+04 0.00e+00 a 0 0 0 0 61 2.716 8.759 1 T 4.083e+05 0.00e+00 a 0 0 0 0 62 2.921 8.764 1 T 5.004e+04 0.00e+00 a 0 0 0 0 63 4.474 8.759 1 T 1.195e+06 0.00e+00 a 0 0 0 0 64 4.372 8.763 1 T 1.861e+05 0.00e+00 a 0 0 0 0 65 4.885 8.763 1 T 2.371e+05 0.00e+00 a 0 0 0 0 68 4.894 8.705 1 T 1.614e+05 0.00e+00 a 0 0 0 0 69 5.229 8.760 1 T 8.027e+05 0.00e+00 a 0 0 0 0 70 5.343 8.705 1 T 1.554e+05 0.00e+00 a 0 0 0 0 71 6.931 8.761 1 T 1.728e+04 0.00e+00 a 0 0 0 0 72 6.783 8.760 1 T 2.579e+04 0.00e+00 a 0 0 0 0 73 6.784 8.702 1 T 9.817e+04 0.00e+00 a 0 0 0 0 74 6.471 8.698 1 T 1.975e+04 0.00e+00 a 0 0 0 0 75 7.817 8.764 1 T 5.181e+04 0.00e+00 a 0 0 0 0 76 7.817 8.703 1 T 9.025e+04 0.00e+00 a 0 0 0 0 77 7.648 8.705 1 T 6.180e+04 0.00e+00 a 0 0 0 0 78 8.904 8.761 1 T 1.126e+05 0.00e+00 a 0 0 0 0 79 8.536 8.763 1 T 7.403e+04 0.00e+00 a 0 0 0 0 80 8.504 8.763 1 T 7.737e+04 0.00e+00 a 0 0 0 0 82 2.719 8.706 1 T 3.680e+05 0.00e+00 a 0 0 0 0 83 2.593 8.703 1 T 6.829e+05 0.00e+00 a 0 0 0 0 84 2.935 8.705 1 T 3.219e+04 0.00e+00 a 0 0 0 0 85 4.094 8.660 1 T 2.193e+05 0.00e+00 a 0 0 0 0 86 5.330 8.658 1 T 9.214e+05 0.00e+00 a 0 0 0 0 87 5.170 8.658 1 T 2.420e+05 0.00e+00 a 0 0 0 0 88 5.175 8.761 1 T 5.046e+05 0.00e+00 a 0 0 0 0 89 6.480 8.660 1 T 1.932e+04 0.00e+00 a 0 0 0 0 90 8.384 8.661 1 T 7.555e+04 0.00e+00 a 0 0 0 0 91 8.488 8.661 1 T 5.298e+04 0.00e+00 a 0 0 0 0 92 8.862 8.658 1 T 1.595e+05 0.00e+00 a 0 0 0 0 93 2.214 8.702 1 T 1.784e+05 0.00e+00 a 0 0 0 0 94 2.213 8.661 1 T 2.061e+05 0.00e+00 a 0 0 0 0 95 1.359 8.704 1 T 7.912e+04 0.00e+00 a 0 0 0 0 96 1.238 8.706 1 T 6.343e+04 0.00e+00 a 0 0 0 0 97 1.706 8.703 1 T 1.114e+05 0.00e+00 a 0 0 0 0 98 1.583 8.705 1 T 1.125e+05 0.00e+00 a 0 0 0 0 99 0.811 8.703 1 T 3.379e+04 0.00e+00 a 0 0 0 0 100 0.600 8.658 1 T 2.331e+05 0.00e+00 a 0 0 0 0 101 0.450 8.659 1 T 1.059e+05 0.00e+00 a 0 0 0 0 102 0.456 8.703 1 T 2.807e+04 0.00e+00 a 0 0 0 0 103 0.604 8.706 1 T 3.119e+04 0.00e+00 a 0 0 0 0 104 1.150 8.659 1 T 5.583e+04 0.00e+00 a 0 0 0 0 105 1.345 8.660 1 T 8.275e+04 0.00e+00 a 0 0 0 0 106 1.737 8.659 1 T 1.912e+05 0.00e+00 a 0 0 0 0 107 4.170 8.611 1 T 9.354e+05 0.00e+00 a 0 0 0 0 108 4.873 8.612 1 T 5.667e+04 0.00e+00 a 0 0 0 0 109 5.211 8.613 1 T 1.755e+05 0.00e+00 a 0 0 0 0 110 7.868 8.611 1 T 1.317e+05 0.00e+00 a 0 0 0 0 111 2.759 8.612 1 T 4.547e+05 0.00e+00 a 0 0 0 0 112 2.600 8.612 1 T 1.986e+04 0.00e+00 a 0 0 0 0 113 2.350 8.611 1 T 2.580e+05 0.00e+00 a 0 0 0 0 114 2.136 8.612 1 T 3.487e+04 0.00e+00 a 0 0 0 0 115 1.788 8.612 1 T 1.205e+05 0.00e+00 a 0 0 0 0 116 0.809 8.612 1 T 3.306e+04 0.00e+00 a 0 0 0 0 117 2.919 8.535 1 T 4.371e+04 0.00e+00 a 0 0 0 0 118 2.769 8.536 1 T 7.199e+04 0.00e+00 a 0 0 0 0 119 0.808 8.536 1 T 2.713e+04 0.00e+00 a 0 0 0 0 120 0.547 8.534 1 T 2.703e+04 0.00e+00 a 0 0 0 0 121 0.560 8.486 1 T 2.347e+04 0.00e+00 a 0 0 0 0 122 1.152 8.535 1 T 1.588e+05 0.00e+00 a 0 0 0 0 123 1.317 8.534 1 T 3.863e+05 0.00e+00 a 0 0 0 0 124 1.462 8.534 1 T 4.982e+05 0.00e+00 a 0 0 0 0 125 1.531 8.536 1 T 3.529e+05 0.00e+00 a 0 0 0 0 126 1.248 8.488 1 T 3.819e+04 0.00e+00 a 0 0 0 0 127 1.354 8.486 1 T 4.600e+04 0.00e+00 a 0 0 0 0 128 1.407 8.486 1 T 4.373e+04 0.00e+00 a 0 0 0 0 129 1.586 8.487 1 T 5.120e+04 0.00e+00 a 0 0 0 0 130 1.705 8.485 1 T 5.105e+04 0.00e+00 a 0 0 0 0 131 2.217 8.486 1 T 3.003e+04 0.00e+00 a 0 0 0 0 132 3.313 8.485 1 T 1.787e+04 0.00e+00 a 0 0 0 0 133 3.860 8.535 1 T 2.385e+04 0.00e+00 a 0 0 0 0 134 4.372 8.535 1 T 1.323e+06 0.00e+00 a 0 0 0 0 135 4.724 8.536 1 T 7.513e+04 0.00e+00 a 0 0 0 0 136 4.573 8.535 1 T 2.640e+04 0.00e+00 a 0 0 0 0 137 4.332 8.488 1 T 2.542e+05 0.00e+00 a 0 0 0 0 138 4.470 8.486 1 T 2.891e+04 0.00e+00 a 0 0 0 0 139 5.330 8.485 1 T 2.403e+05 0.00e+00 a 0 0 0 0 140 5.171 8.485 1 T 9.882e+05 0.00e+00 a 0 0 0 0 141 7.650 8.486 1 T 2.276e+05 0.00e+00 a 0 0 0 0 142 6.886 8.486 1 T 1.020e+05 0.00e+00 a 0 0 0 0 143 6.920 8.538 1 T 2.408e+04 0.00e+00 a 0 0 0 0 144 8.265 8.485 1 T 4.952e+04 0.00e+00 a 0 0 0 0 145 7.819 8.408 1 T 8.755e+04 0.00e+00 a 0 0 0 0 146 8.140 8.408 1 T 9.885e+04 0.00e+00 a 0 0 0 0 147 8.893 8.486 1 T 5.752e+04 0.00e+00 a 0 0 0 0 148 8.757 8.486 1 T 3.253e+04 0.00e+00 a 0 0 0 0 149 8.865 8.533 1 T 3.935e+04 0.00e+00 a 0 0 0 0 150 0.809 8.382 1 T 1.307e+05 0.00e+00 a 0 0 0 0 151 0.599 8.381 1 T 1.343e+05 0.00e+00 a 0 0 0 0 152 0.449 8.382 1 T 2.055e+05 0.00e+00 a 0 0 0 0 153 1.158 8.385 1 T 2.330e+04 0.00e+00 a 0 0 0 0 154 1.389 8.408 1 T 1.229e+05 0.00e+00 a 0 0 0 0 155 1.560 8.408 1 T 1.252e+05 0.00e+00 a 0 0 0 0 156 1.500 8.408 1 T 1.052e+05 0.00e+00 a 0 0 0 0 157 1.737 8.382 1 T 2.988e+05 0.00e+00 a 0 0 0 0 158 2.596 8.406 1 T 5.825e+04 0.00e+00 a 0 0 0 0 159 2.903 8.407 1 T 3.272e+04 0.00e+00 a 0 0 0 0 160 3.672 8.403 1 T 1.004e+06 0.00e+00 a 0 0 0 0 161 3.960 8.409 1 T 8.612e+05 0.00e+00 a 0 0 0 0 162 4.093 8.382 1 T 1.303e+06 0.00e+00 a 0 0 0 0 163 3.647 8.382 1 T 6.641e+05 0.00e+00 a 0 0 0 0 164 4.721 8.383 1 T 2.708e+04 0.00e+00 a 0 0 0 0 165 4.564 8.381 1 T 1.514e+05 0.00e+00 a 0 0 0 0 166 8.894 8.379 1 T 4.452e+04 0.00e+00 a 0 0 0 0 167 8.657 8.377 1 T 3.277e+04 0.00e+00 a 0 0 0 0 168 0.655 8.257 1 T 3.898e+04 0.00e+00 a 0 0 0 0 169 0.499 8.259 1 T 3.362e+04 0.00e+00 a 0 0 0 0 170 1.422 8.258 1 T 6.815e+05 0.00e+00 a 0 0 0 0 171 1.250 8.260 1 T 4.856e+04 0.00e+00 a 0 0 0 0 172 1.990 8.257 1 T 3.922e+05 0.00e+00 a 0 0 0 0 173 2.434 8.258 1 T 2.800e+04 0.00e+00 a 0 0 0 0 174 1.700 8.255 1 T 2.205e+04 0.00e+00 a 0 0 0 0 175 3.678 8.258 1 T 5.653e+05 0.00e+00 a 0 0 0 0 176 3.315 8.257 1 T 2.744e+05 0.00e+00 a 0 0 0 0 177 7.648 8.258 1 T 3.404e+05 0.00e+00 a 0 0 0 0 178 8.897 8.258 1 T 1.279e+05 0.00e+00 a 0 0 0 0 179 1.567 8.142 1 T 9.828e+04 0.00e+00 a 0 0 0 0 180 1.434 8.143 1 T 2.137e+05 0.00e+00 a 0 0 0 0 181 1.331 8.143 1 T 7.394e+04 0.00e+00 a 0 0 0 0 #182 2.689 8.256 1 T 5.835e+04 0.00e+00 a 0 0 0 0 183 2.591 8.143 1 T 2.539e+04 0.00e+00 a 0 0 0 0 184 3.676 8.142 1 T 5.579e+05 0.00e+00 a 0 0 0 0 185 3.996 8.139 1 T 1.932e+05 0.00e+00 a 0 0 0 0 186 7.503 8.144 1 T 4.544e+04 0.00e+00 a 0 0 0 0 187 8.412 8.142 1 T 5.540e+04 0.00e+00 a 0 0 0 0 188 1.555 7.817 1 T 2.643e+05 0.00e+00 a 0 0 0 0 189 1.494 7.817 1 T 3.056e+05 0.00e+00 a 0 0 0 0 190 1.392 7.817 1 T 1.874e+05 0.00e+00 a 0 0 0 0 191 1.557 7.870 1 T 8.549e+04 0.00e+00 a 0 0 0 0 192 1.506 7.870 1 T 7.304e+04 0.00e+00 a 0 0 0 0 193 1.394 7.870 1 T 4.355e+04 0.00e+00 a 0 0 0 0 194 1.788 7.873 1 T 4.727e+04 0.00e+00 a 0 0 0 0 195 2.131 7.871 1 T 6.116e+04 0.00e+00 a 0 0 0 0 196 2.311 7.871 1 T 5.564e+04 0.00e+00 a 0 0 0 0 197 2.358 7.818 1 T 2.450e+04 0.00e+00 a 0 0 0 0 198 2.595 7.817 1 T 2.892e+05 0.00e+00 a 0 0 0 0 199 2.918 7.817 1 T 2.941e+04 0.00e+00 a 0 0 0 0 200 2.922 7.872 1 T 1.784e+04 0.00e+00 a 0 0 0 0 201 2.609 7.868 1 T 3.163e+04 0.00e+00 a 0 0 0 0 202 3.669 7.871 1 T 2.580e+04 0.00e+00 a 0 0 0 0 203 3.671 7.816 1 T 2.056e+04 0.00e+00 a 0 0 0 0 204 3.959 7.817 1 T 2.339e+05 0.00e+00 a 0 0 0 0 205 4.171 7.871 1 T 4.553e+05 0.00e+00 a 0 0 0 0 206 4.541 7.817 1 T 2.411e+04 0.00e+00 a 0 0 0 0 207 4.888 7.817 1 T 8.047e+05 0.00e+00 a 0 0 0 0 208 4.920 7.866 1 T 4.770e+04 0.00e+00 a 0 0 0 0 209 5.210 7.817 1 T 1.898e+05 0.00e+00 a 0 0 0 0 210 5.224 7.868 1 T 1.799e+04 0.00e+00 a 0 0 0 0 211 6.934 7.818 1 T 1.750e+04 0.00e+00 a 0 0 0 0 212 6.788 7.817 1 T 2.103e+04 0.00e+00 a 0 0 0 0 213 8.705 7.817 1 T 8.271e+04 0.00e+00 a 0 0 0 0 214 8.613 7.871 1 T 1.254e+05 0.00e+00 a 0 0 0 0 215 8.405 7.816 1 T 7.880e+04 0.00e+00 a 0 0 0 0 216 8.753 7.817 1 T 4.809e+04 0.00e+00 a 0 0 0 0 217 5.326 7.648 1 T 2.342e+04 0.00e+00 a 0 0 0 0 218 5.172 7.650 1 T 4.895e+04 0.00e+00 a 0 0 0 0 219 4.360 7.650 1 T 2.289e+05 0.00e+00 a 0 0 0 0 220 3.680 7.650 1 T 1.425e+05 0.00e+00 a 0 0 0 0 221 3.315 7.648 1 T 4.128e+04 0.00e+00 a 0 0 0 0 222 2.947 7.650 1 T 3.027e+04 0.00e+00 a 0 0 0 0 223 2.693 7.650 1 T 6.129e+04 0.00e+00 a 0 0 0 0 224 2.435 7.649 1 T 3.291e+04 0.00e+00 a 0 0 0 0 225 1.992 7.650 1 T 1.135e+05 0.00e+00 a 0 0 0 0 226 1.703 7.649 1 T 2.616e+05 0.00e+00 a 0 0 0 0 227 1.586 7.650 1 T 2.820e+05 0.00e+00 a 0 0 0 0 228 1.408 7.650 1 T 1.120e+05 0.00e+00 a 0 0 0 0 229 1.238 7.649 1 T 7.805e+04 0.00e+00 a 0 0 0 0 230 6.944 7.652 1 T 2.253e+04 0.00e+00 a 0 0 0 0 231 6.890 7.650 1 T 2.436e+04 0.00e+00 a 0 0 0 0 232 8.902 7.650 1 T 2.413e+04 0.00e+00 a 0 0 0 0 233 8.707 7.651 1 T 5.908e+04 0.00e+00 a 0 0 0 0 234 8.483 7.649 1 T 1.904e+05 0.00e+00 a 0 0 0 0 235 8.257 7.649 1 T 3.987e+05 0.00e+00 a 0 0 0 0 236 8.149 7.509 1 T 2.657e+04 0.00e+00 a 0 0 0 0 237 6.941 7.506 1 T 8.793e+05 0.00e+00 a 0 0 0 0 238 3.993 7.508 1 T 4.143e+04 0.00e+00 a 0 0 0 0 240 3.984 6.940 1 T 4.480e+04 0.00e+00 a 0 0 0 0 241 7.506 6.943 1 T 9.177e+05 0.00e+00 a 0 0 0 0 242 2.626 7.279 1 T 1.808e+04 0.00e+00 a 0 0 0 0 243 1.249 7.279 1 T 3.211e+04 0.00e+00 a 0 0 0 0 244 4.697 7.283 1 T 1.248e+05 0.00e+00 a 0 0 0 0 245 4.721 7.337 1 T 6.238e+04 0.00e+00 a 0 0 0 0 246 6.633 7.345 1 T 1.229e+06 0.00e+00 a 0 0 0 0 247 6.586 7.281 1 T 3.869e+04 0.00e+00 a 0 0 0 0 248 1.151 6.907 1 T 2.442e+05 0.00e+00 a 0 0 0 0 249 1.701 6.975 1 T 4.295e+04 0.00e+00 a 0 0 0 0 250 1.584 6.974 1 T 6.977e+04 0.00e+00 a 0 0 0 0 251 1.359 6.974 1 T 7.147e+04 0.00e+00 a 0 0 0 0 252 1.244 6.972 1 T 5.436e+04 0.00e+00 a 0 0 0 0 253 0.548 6.935 1 T 6.875e+04 0.00e+00 a 0 0 0 0 254 2.212 6.907 1 T 5.952e+04 0.00e+00 a 0 0 0 0 255 2.952 6.975 1 T 3.601e+05 0.00e+00 a 0 0 0 0 256 2.917 6.939 1 T 6.492e+05 0.00e+00 a 0 0 0 0 257 2.765 6.906 1 T 6.256e+05 0.00e+00 a 0 0 0 0 258 2.681 6.887 1 T 1.256e+06 0.00e+00 a 0 0 0 0 259 7.342 6.632 1 T 1.012e+06 0.00e+00 a 0 0 0 0 260 1.996 6.636 1 T 1.907e+04 0.00e+00 a 0 0 0 0 261 0.619 6.887 1 T 4.973e+04 0.00e+00 a 0 0 0 0 262 0.501 6.888 1 T 8.302e+04 0.00e+00 a 0 0 0 0 263 1.703 6.888 1 T 2.942e+04 0.00e+00 a 0 0 0 0 265 0.802 6.922 1 T 2.123e+04 0.00e+00 a 0 0 0 0 266 0.815 6.781 1 T 2.876e+04 0.00e+00 a 0 0 0 0 267 0.551 6.781 1 T 1.946e+05 0.00e+00 a 0 0 0 0 268 0.452 6.780 1 T 6.696e+04 0.00e+00 a 0 0 0 0 269 1.521 6.781 1 T 6.543e+04 0.00e+00 a 0 0 0 0 270 1.349 6.781 1 T 1.805e+05 0.00e+00 a 0 0 0 0 271 1.263 6.781 1 T 9.547e+04 0.00e+00 a 0 0 0 0 272 1.735 6.779 1 T 3.987e+04 0.00e+00 a 0 0 0 0 273 2.914 6.782 1 T 4.651e+04 0.00e+00 a 0 0 0 0 274 2.663 6.782 1 T 6.799e+05 0.00e+00 a 0 0 0 0 275 2.586 6.782 1 T 7.016e+05 0.00e+00 a 0 0 0 0 276 3.647 6.780 1 T 1.943e+04 0.00e+00 a 0 0 0 0 277 3.961 6.782 1 T 3.201e+04 0.00e+00 a 0 0 0 0 278 4.541 6.782 1 T 3.271e+05 0.00e+00 a 0 0 0 0 279 4.331 6.886 1 T 4.458e+05 0.00e+00 a 0 0 0 0 280 6.526 6.885 1 T 1.773e+06 0.00e+00 a 0 0 0 0 281 6.475 6.779 1 T 2.259e+06 0.00e+00 a 0 0 0 0 282 6.884 6.526 1 T 1.776e+06 0.00e+00 a 0 0 0 0 283 6.782 6.479 1 T 2.058e+06 0.00e+00 a 0 0 0 0 284 8.899 6.887 1 T 1.426e+05 0.00e+00 a 0 0 0 0 285 8.485 6.886 1 T 1.058e+05 0.00e+00 a 0 0 0 0 286 8.893 6.781 1 T 1.803e+05 0.00e+00 a 0 0 0 0 287 8.702 6.781 1 T 1.229e+05 0.00e+00 a 0 0 0 0 288 8.902 6.524 1 T 2.555e+04 0.00e+00 a 0 0 0 0 289 8.869 6.475 1 T 4.321e+04 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8.632e+04 0.00e+00 a 0 0 0 0 334 1.573 3.992 1 T 5.073e+04 0.00e+00 a 0 0 0 0 335 0.809 3.643 1 T 4.870e+05 0.00e+00 a 0 0 0 0 336 1.414 3.676 1 T 6.232e+04 0.00e+00 a 0 0 0 0 337 1.731 3.650 1 T 2.319e+04 0.00e+00 a 0 0 0 0 338 1.563 3.672 1 T 2.870e+04 0.00e+00 a 0 0 0 0 339 1.996 3.678 1 T 5.172e+05 0.00e+00 a 0 0 0 0 340 4.719 3.650 1 T 2.869e+04 0.00e+00 a 0 0 0 0 341 4.568 3.646 1 T 9.243e+04 0.00e+00 a 0 0 0 0 342 6.479 3.957 1 T 2.238e+04 0.00e+00 a 0 0 0 0 343 7.866 4.168 1 T 4.644e+04 0.00e+00 a 0 0 0 0 344 7.819 3.961 1 T 7.559e+04 0.00e+00 a 0 0 0 0 345 7.648 3.678 1 T 6.583e+04 0.00e+00 a 0 0 0 0 346 8.402 3.668 1 T 6.697e+05 0.00e+00 a 0 0 0 0 347 8.260 3.677 1 T 3.041e+05 0.00e+00 a 0 0 0 0 348 8.140 3.674 1 T 3.324e+05 0.00e+00 a 0 0 0 0 349 8.385 4.092 1 T 2.693e+05 0.00e+00 a 0 0 0 0 350 8.407 3.959 1 T 3.147e+05 0.00e+00 a 0 0 0 0 351 8.614 4.169 1 T 9.778e+04 0.00e+00 a 0 0 0 0 352 8.658 4.089 1 T 5.490e+04 0.00e+00 a 0 0 0 0 353 8.384 3.641 1 T 4.068e+05 0.00e+00 a 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2.921 1 T 7.407e+04 0.00e+00 a 0 0 0 0 375 6.941 2.918 1 T 5.068e+05 0.00e+00 a 0 0 0 0 376 6.971 2.942 1 T 3.042e+05 0.00e+00 a 0 0 0 0 377 0.545 2.918 1 T 1.046e+05 0.00e+00 a 0 0 0 0 378 0.456 2.932 1 T 2.369e+04 0.00e+00 a 0 0 0 0 379 0.810 2.761 1 T 1.950e+05 0.00e+00 a 0 0 0 0 380 1.461 2.771 1 T 2.531e+05 0.00e+00 a 0 0 0 0 381 1.321 2.771 1 T 2.932e+05 0.00e+00 a 0 0 0 0 382 1.151 2.770 1 T 6.591e+05 0.00e+00 a 0 0 0 0 383 0.812 2.658 1 T 2.447e+04 0.00e+00 a 0 0 0 0 384 0.810 2.593 1 T 6.880e+04 0.00e+00 a 0 0 0 0 385 0.551 2.666 1 T 1.381e+05 0.00e+00 a 0 0 0 0 386 0.549 2.587 1 T 1.173e+05 0.00e+00 a 0 0 0 0 387 0.637 2.591 1 T 6.012e+04 0.00e+00 a 0 0 0 0 388 0.470 2.589 1 T 5.606e+04 0.00e+00 a 0 0 0 0 389 0.484 2.669 1 T 5.026e+04 0.00e+00 a 0 0 0 0 390 0.641 2.671 1 T 4.150e+04 0.00e+00 a 0 0 0 0 391 2.214 2.728 1 T 1.145e+06 0.00e+00 a 0 0 0 0 392 2.361 2.757 1 T 1.103e+06 0.00e+00 a 0 0 0 0 393 3.317 2.683 1 T 3.261e+04 0.00e+00 a 0 0 0 0 394 4.331 2.681 1 T 5.712e+05 0.00e+00 a 0 0 0 0 395 4.718 2.771 1 T 4.197e+04 0.00e+00 a 0 0 0 0 396 4.562 2.766 1 T 4.404e+04 0.00e+00 a 0 0 0 0 397 4.542 2.663 1 T 3.091e+05 0.00e+00 a 0 0 0 0 398 4.541 2.589 1 T 4.066e+05 0.00e+00 a 0 0 0 0 399 5.214 2.760 1 T 1.271e+05 0.00e+00 a 0 0 0 0 400 5.331 2.724 1 T 1.397e+05 0.00e+00 a 0 0 0 0 401 5.171 2.701 1 T 2.066e+05 0.00e+00 a 0 0 0 0 402 5.209 2.595 1 T 1.433e+05 0.00e+00 a 0 0 0 0 403 6.517 2.677 1 T 1.002e+05 0.00e+00 a 0 0 0 0 404 6.480 2.588 1 T 6.484e+04 0.00e+00 a 0 0 0 0 405 6.781 2.586 1 T 4.775e+05 0.00e+00 a 0 0 0 0 406 6.885 2.681 1 T 8.316e+05 0.00e+00 a 0 0 0 0 407 6.783 2.662 1 T 4.614e+05 0.00e+00 a 0 0 0 0 408 6.907 2.771 1 T 4.246e+05 0.00e+00 a 0 0 0 0 409 7.817 2.595 1 T 2.642e+05 0.00e+00 a 0 0 0 0 410 7.649 2.685 1 T 4.763e+04 0.00e+00 a 0 0 0 0 411 8.258 2.689 1 T 5.240e+04 0.00e+00 a 0 0 0 0 412 8.484 2.684 1 T 3.280e+05 0.00e+00 a 0 0 0 0 413 8.614 2.756 1 T 2.534e+05 0.00e+00 a 0 0 0 0 414 8.741 2.712 1 T 3.078e+05 0.00e+00 a 0 0 0 0 415 8.897 2.669 1 T 3.457e+05 0.00e+00 a 0 0 0 0 416 8.898 2.586 1 T 2.177e+05 0.00e+00 a 0 0 0 0 417 8.701 2.594 1 T 5.907e+05 0.00e+00 a 0 0 0 0 418 8.869 2.765 1 T 4.114e+04 0.00e+00 a 0 0 0 0 419 8.743 2.762 1 T 1.425e+05 0.00e+00 a 0 0 0 0 420 8.408 2.596 1 T 4.244e+04 0.00e+00 a 0 0 0 0 421 8.758 2.446 1 T 1.775e+05 0.00e+00 a 0 0 0 0 422 8.763 2.364 1 T 1.404e+05 0.00e+00 a 0 0 0 0 423 8.610 2.341 1 T 1.354e+05 0.00e+00 a 0 0 0 0 424 8.486 2.445 1 T 1.270e+05 0.00e+00 a 0 0 0 0 425 8.680 2.203 1 T 1.741e+05 0.00e+00 a 0 0 0 0 426 7.867 2.307 1 T 3.222e+04 0.00e+00 a 0 0 0 0 427 6.905 2.203 1 T 3.942e+04 0.00e+00 a 0 0 0 0 428 8.258 1.994 1 T 3.961e+05 0.00e+00 a 0 0 0 0 429 7.868 2.134 1 T 4.564e+04 0.00e+00 a 0 0 0 0 430 7.649 1.994 1 T 1.003e+05 0.00e+00 a 0 0 0 0 431 8.262 1.949 1 T 8.309e+04 0.00e+00 a 0 0 0 0 432 5.330 2.204 1 T 1.822e+05 0.00e+00 a 0 0 0 0 433 5.169 2.204 1 T 5.479e+04 0.00e+00 a 0 0 0 0 434 5.331 2.444 1 T 6.683e+04 0.00e+00 a 0 0 0 0 435 5.211 2.364 1 T 1.881e+05 0.00e+00 a 0 0 0 0 436 5.170 2.445 1 T 2.385e+05 0.00e+00 a 0 0 0 0 437 4.561 2.368 1 T 1.903e+04 0.00e+00 a 0 0 0 0 438 4.475 2.448 1 T 3.998e+04 0.00e+00 a 0 0 0 0 439 4.371 2.363 1 T 1.938e+04 0.00e+00 a 0 0 0 0 440 4.341 2.447 1 T 2.579e+04 0.00e+00 a 0 0 0 0 441 4.170 2.309 1 T 2.350e+05 0.00e+00 a 0 0 0 0 442 4.361 2.203 1 T 2.780e+04 0.00e+00 a 0 0 0 0 443 4.088 2.226 1 T 2.129e+04 0.00e+00 a 0 0 0 0 444 4.166 2.138 1 T 1.114e+05 0.00e+00 a 0 0 0 0 445 1.150 2.215 1 T 1.586e+05 0.00e+00 a 0 0 0 0 446 1.789 2.314 1 T 8.317e+05 0.00e+00 a 0 0 0 0 447 1.793 2.132 1 T 4.760e+05 0.00e+00 a 0 0 0 0 448 1.465 2.204 1 T 3.023e+04 0.00e+00 a 0 0 0 0 449 1.326 2.207 1 T 2.046e+04 0.00e+00 a 0 0 0 0 450 2.725 2.204 1 T 1.169e+06 0.00e+00 a 0 0 0 0 451 2.759 2.365 1 T 1.098e+06 0.00e+00 a 0 0 0 0 452 4.363 1.995 1 T 3.034e+04 0.00e+00 a 0 0 0 0 453 3.680 1.995 1 T 8.767e+05 0.00e+00 a 0 0 0 0 454 3.316 1.992 1 T 5.306e+04 0.00e+00 a 0 0 0 0 455 2.947 1.698 1 T 1.054e+05 0.00e+00 a 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1.240 1 T 4.668e+04 0.00e+00 a 0 0 0 0 477 8.141 1.560 1 T 8.239e+04 0.00e+00 a 0 0 0 0 478 8.141 1.437 1 T 1.092e+05 0.00e+00 a 0 0 0 0 479 8.143 1.326 1 T 6.486e+04 0.00e+00 a 0 0 0 0 480 8.383 1.738 1 T 1.948e+05 0.00e+00 a 0 0 0 0 481 8.618 1.778 1 T 7.706e+04 0.00e+00 a 0 0 0 0 482 8.657 1.737 1 T 1.173e+05 0.00e+00 a 0 0 0 0 483 8.706 1.696 1 T 7.001e+04 0.00e+00 a 0 0 0 0 484 8.895 0.808 1 T 2.344e+05 0.00e+00 a 0 0 0 0 485 8.759 0.808 1 T 1.022e+05 0.00e+00 a 0 0 0 0 486 8.381 0.810 1 T 1.138e+05 0.00e+00 a 0 0 0 0 487 8.381 0.602 1 T 1.228e+05 0.00e+00 a 0 0 0 0 488 8.660 0.601 1 T 2.016e+05 0.00e+00 a 0 0 0 0 489 8.754 0.546 1 T 1.237e+05 0.00e+00 a 0 0 0 0 490 8.658 0.448 1 T 8.087e+04 0.00e+00 a 0 0 0 0 491 8.382 0.451 1 T 1.636e+05 0.00e+00 a 0 0 0 0 492 8.899 0.647 1 T 7.199e+04 0.00e+00 a 0 0 0 0 493 8.884 0.615 1 T 6.344e+04 0.00e+00 a 0 0 0 0 494 8.875 0.546 1 T 8.423e+04 0.00e+00 a 0 0 0 0 495 8.897 0.497 1 T 7.333e+04 0.00e+00 a 0 0 0 0 496 8.896 0.462 1 T 4.609e+04 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517 6.475 1.552 1 T 2.479e+04 0.00e+00 a 0 0 0 0 518 6.473 1.493 1 T 3.015e+04 0.00e+00 a 0 0 0 0 519 6.477 1.347 1 T 1.399e+05 0.00e+00 a 0 0 0 0 520 6.481 1.399 1 T 4.342e+04 0.00e+00 a 0 0 0 0 521 6.785 1.521 1 T 3.077e+04 0.00e+00 a 0 0 0 0 522 6.781 1.345 1 T 9.843e+04 0.00e+00 a 0 0 0 0 523 6.779 1.254 1 T 4.202e+04 0.00e+00 a 0 0 0 0 524 6.906 1.151 1 T 1.586e+05 0.00e+00 a 0 0 0 0 525 7.281 1.241 1 T 1.874e+04 0.00e+00 a 0 0 0 0 526 6.776 0.807 1 T 1.834e+04 0.00e+00 a 0 0 0 0 527 3.644 0.809 1 T 7.118e+05 0.00e+00 a 0 0 0 0 528 3.812 0.837 1 T 5.568e+04 0.00e+00 a 0 0 0 0 529 4.711 0.810 1 T 6.557e+04 0.00e+00 a 0 0 0 0 530 4.564 0.808 1 T 3.657e+05 0.00e+00 a 0 0 0 0 531 3.316 0.651 1 T 1.280e+05 0.00e+00 a 0 0 0 0 532 3.316 0.501 1 T 7.937e+04 0.00e+00 a 0 0 0 0 533 3.650 0.449 1 T 2.768e+04 0.00e+00 a 0 0 0 0 534 4.094 0.601 1 T 2.405e+05 0.00e+00 a 0 0 0 0 535 4.475 0.543 1 T 2.940e+05 0.00e+00 a 0 0 0 0 537 4.092 0.449 1 T 2.651e+05 0.00e+00 a 0 0 0 0 538 4.550 0.597 1 T 3.801e+04 0.00e+00 a 0 0 0 0 539 4.546 0.451 1 T 2.548e+04 0.00e+00 a 0 0 0 0 540 2.759 0.808 1 T 2.731e+05 0.00e+00 a 0 0 0 0 541 2.588 0.809 1 T 5.552e+04 0.00e+00 a 0 0 0 0 542 2.359 0.808 1 T 4.242e+05 0.00e+00 a 0 0 0 0 543 1.737 0.455 1 T 5.393e+05 0.00e+00 a 0 0 0 0 544 1.735 0.603 1 T 5.610e+05 0.00e+00 a 0 0 0 0 545 1.243 0.641 1 T 2.257e+05 0.00e+00 a 0 0 0 0 546 1.419 0.649 1 T 1.845e+05 0.00e+00 a 0 0 0 0 550 1.347 0.547 1 T 5.841e+05 0.00e+00 a 0 0 0 0 551 1.245 0.547 1 T 6.710e+05 0.00e+00 a 0 0 0 0 552 1.797 0.639 1 T 7.434e+04 0.00e+00 a 0 0 0 0 553 2.921 0.542 1 T 1.208e+05 0.00e+00 a 0 0 0 0 554 2.937 0.601 1 T 3.985e+04 0.00e+00 a 0 0 0 0 555 1.356 1.698 1 T 1.223e+05 0.00e+00 a 0 0 0 0 556 1.236 1.699 1 T 1.755e+05 0.00e+00 a 0 0 0 0 557 0.811 1.155 1 T 4.348e+04 0.00e+00 a 0 0 0 0 558 1.703 1.241 1 T 1.624e+05 0.00e+00 a 0 0 0 0 559 1.704 1.357 1 T 1.600e+05 0.00e+00 a 0 0 0 0 560 1.152 1.450 1 T 5.314e+05 0.00e+00 a 0 0 0 0 561 0.601 1.732 1 T 3.596e+05 0.00e+00 a 0 0 0 0 562 0.451 1.730 1 T 4.160e+05 0.00e+00 a 0 0 0 0 563 0.810 2.364 1 T 2.929e+05 0.00e+00 a 0 0 0 0 564 2.681 1.706 1 T 2.364e+04 0.00e+00 a 0 0 0 0 565 5.330 1.732 1 T 2.405e+04 0.00e+00 a 0 0 0 0 566 4.724 1.458 1 T 5.851e+04 0.00e+00 a 0 0 0 0 567 4.726 1.333 1 T 1.028e+05 0.00e+00 a 0 0 0 0 568 5.333 1.345 1 T 2.280e+04 0.00e+00 a 0 0 0 0 569 5.329 1.147 1 T 2.082e+04 0.00e+00 a 0 0 0 0 570 5.215 1.519 1 T 3.190e+04 0.00e+00 a 0 0 0 0 571 5.211 1.406 1 T 2.095e+04 0.00e+00 a 0 0 0 0 572 5.208 1.280 1 T 1.449e+04 0.00e+00 a 0 0 0 0 573 5.175 1.344 1 T 2.280e+04 0.00e+00 a 0 0 0 0 574 4.726 1.156 1 T 1.025e+05 0.00e+00 a 0 0 0 0 575 4.568 1.152 1 T 5.242e+04 0.00e+00 a 0 0 0 0 576 4.476 1.346 1 T 4.379e+05 0.00e+00 a 0 0 0 0 577 4.475 1.246 1 T 8.172e+04 0.00e+00 a 0 0 0 0 578 4.562 1.449 1 T 2.700e+04 0.00e+00 a 0 0 0 0 579 4.370 1.157 1 T 3.375e+04 0.00e+00 a 0 0 0 0 580 1.324 0.807 1 T 5.166e+04 0.00e+00 a 0 0 0 0 581 1.143 0.806 1 T 5.394e+04 0.00e+00 a 0 0 0 0 582 1.451 0.806 1 T 2.940e+04 0.00e+00 a 0 0 0 0 583 4.360 1.699 1 T 1.951e+05 0.00e+00 a 0 0 0 0 584 1.420 1.993 1 T 9.150e+04 0.00e+00 a 0 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 . . 16 ppm . . . 4.7 . . 30534 1 2 . . H 1 H . . 16 ppm . . . 4.7 . . 30534 1 stop_ save_