data_30535 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30535 _Entry.Title ; Solution structure of gomesin at 298 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 3.2.1.32 _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' 30535 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. . . 30535 2 E. Deplazes E. . . . 30535 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Spider venom peptides; Beta hairpin motif' . 30535 TOXIN . 30535 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30535 spectral_peak_list 1 30535 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 58 30535 '15N chemical shifts' 25 30535 '1H chemical shifts' 133 30535 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 . . 2019-10-30 . original BMRB . 30535 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MY2 . 30535 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30535 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Revisiting the solution structure of the spider peptide Gomesin ; _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 E. Deplazes E. . . . 30535 1 2 Y. Chin Y. K.-Y. . . 30535 1 3 R. Mancera R. L. . . 30535 1 4 G. King G. F. . . 30535 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30535 _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 . . . . . . 30535 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 . . . . . . . . . . . . 30535 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . . . 30535 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30535 _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 . 30535 1 2 . CYS . 30535 1 3 . ARG . 30535 1 4 . ARG . 30535 1 5 . LEU . 30535 1 6 . CYS . 30535 1 7 . TYR . 30535 1 8 . LYS . 30535 1 9 . GLN . 30535 1 10 . ARG . 30535 1 11 . CYS . 30535 1 12 . VAL . 30535 1 13 . THR . 30535 1 14 . TYR . 30535 1 15 . CYS . 30535 1 16 . ARG . 30535 1 17 . GLY . 30535 1 18 . ARG . 30535 1 19 . NH2 . 30535 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 30535 1 . CYS 2 2 30535 1 . ARG 3 3 30535 1 . ARG 4 4 30535 1 . LEU 5 5 30535 1 . CYS 6 6 30535 1 . TYR 7 7 30535 1 . LYS 8 8 30535 1 . GLN 9 9 30535 1 . ARG 10 10 30535 1 . CYS 11 11 30535 1 . VAL 12 12 30535 1 . THR 13 13 30535 1 . TYR 14 14 30535 1 . CYS 15 15 30535 1 . ARG 16 16 30535 1 . GLY 17 17 30535 1 . ARG 18 18 30535 1 . NH2 19 19 30535 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 30535 _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 . . . . . . . . . . . . . 30535 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 30535 _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' . . . . . . . . . . . . . . . . 30535 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 30535 _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 30535 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30535 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 30535 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 30535 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 30535 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 30535 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 30535 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 30535 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 30535 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 . 30535 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 30535 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 30535 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 30535 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 30535 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 30535 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 30535 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 30535 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 30535 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 30535 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 30535 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 30535 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 30535 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 30535 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 30535 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 30535 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 . 30535 PCA 2 . SING N CD no N 2 . 30535 PCA 3 . SING N H no N 3 . 30535 PCA 4 . SING CA CB no N 4 . 30535 PCA 5 . SING CA C no N 5 . 30535 PCA 6 . SING CA HA no N 6 . 30535 PCA 7 . SING CB CG no N 7 . 30535 PCA 8 . SING CB HB2 no N 8 . 30535 PCA 9 . SING CB HB3 no N 9 . 30535 PCA 10 . SING CG CD no N 10 . 30535 PCA 11 . SING CG HG2 no N 11 . 30535 PCA 12 . SING CG HG3 no N 12 . 30535 PCA 13 . DOUB CD OE no N 13 . 30535 PCA 14 . DOUB C O no N 14 . 30535 PCA 15 . SING C OXT no N 15 . 30535 PCA 16 . SING OXT HXT no N 16 . 30535 PCA stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30535 _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 30535 NH2 N SMILES ACDLabs 10.04 30535 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30535 NH2 [NH2] SMILES CACTVS 3.341 30535 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30535 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30535 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30535 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 30535 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30535 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 . 30535 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30535 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30535 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 . 30535 NH2 2 . SING N HN2 no N 2 . 30535 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30535 _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 . . . . 30535 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 30535 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 30535 _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 30535 1 pressure 1 . atm 30535 1 temperature 298 . K 30535 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30535 _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' . . 30535 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30535 1 . refinement 30535 1 . 'structure calculation' 30535 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30535 _Software.ID 2 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30535 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30535 2 . 'peak picking' 30535 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30535 _Software.ID 3 _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' . . 30535 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'geometry optimization' 30535 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30535 _Software.ID 4 _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' . . 30535 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30535 4 . processing 30535 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 30535 _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 30535 _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 . . . 30535 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 30535 _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 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30535 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30535 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30535 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30535 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 30535 _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 . . . . . 30535 1 H 1 water protons . . . . ppm 4.7 external direct 1 . . . . . 30535 1 N 15 water protons . . . . ppm 4.7 external indirect 0.101329118 . . . . . 30535 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 30535 _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' . . . 30535 1 2 '2D 1H-13C HSQC' . . . 30535 1 3 '2D 1H-1H NOESY' . . . 30535 1 4 '2D 1H-1H TOCSY' . . . 30535 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 7.952 0.030 . 1 . . . . A 1 PCA H . 30535 1 2 . 1 1 1 1 PCA N N 15 125.228 0.400 . 1 . . . . A 1 PCA N . 30535 1 3 . 1 1 1 1 PCA CA C 13 59.619 0.400 . 1 . . . . A 1 PCA CA . 30535 1 4 . 1 1 1 1 PCA CB C 13 28.372 0.400 . 1 . . . . A 1 PCA CB . 30535 1 5 . 1 1 1 1 PCA CG C 13 31.996 0.400 . 1 . . . . A 1 PCA CG . 30535 1 6 . 1 1 1 1 PCA HA H 1 4.373 0.030 . 1 . . . . A 1 PCA HA . 30535 1 7 . 1 1 1 1 PCA HB2 H 1 1.999 0.030 . 2 . . . . A 1 PCA HB2 . 30535 1 8 . 1 1 1 1 PCA HB3 H 1 2.519 0.030 . 2 . . . . A 1 PCA HB3 . 30535 1 9 . 1 1 1 1 PCA HG2 H 1 2.342 0.030 . 2 . . . . A 1 PCA HG2 . 30535 1 10 . 1 1 1 1 PCA HG3 H 1 2.342 0.030 . 2 . . . . A 1 PCA HG3 . 30535 1 11 . 1 1 2 2 CYS HA H 1 5.393 0.030 . 1 . . . . A 2 CYS HA . 30535 1 12 . 1 1 2 2 CYS HB2 H 1 2.584 0.030 . 2 . . . . A 2 CYS HB2 . 30535 1 13 . 1 1 2 2 CYS HB3 H 1 2.991 0.030 . 2 . . . . A 2 CYS HB3 . 30535 1 14 . 1 1 2 2 CYS CA C 13 56.220 0.400 . 1 . . . . A 2 CYS CA . 30535 1 15 . 1 1 2 2 CYS CB C 13 46.496 0.400 . 1 . . . . A 2 CYS CB . 30535 1 16 . 1 1 2 2 CYS N N 15 119.193 0.400 . 1 . . . . A 2 CYS N . 30535 1 17 . 1 1 3 3 ARG H H 1 8.898 0.030 . 1 . . . . A 3 ARG H . 30535 1 18 . 1 1 3 3 ARG HA H 1 4.563 0.030 . 1 . . . . A 3 ARG HA . 30535 1 19 . 1 1 3 3 ARG HB2 H 1 1.732 0.030 . 2 . . . . A 3 ARG HB2 . 30535 1 20 . 1 1 3 3 ARG HB3 H 1 1.732 0.030 . 2 . . . . A 3 ARG HB3 . 30535 1 21 . 1 1 3 3 ARG HG2 H 1 1.502 0.030 . 2 . . . . A 3 ARG HG2 . 30535 1 22 . 1 1 3 3 ARG HG3 H 1 1.617 0.030 . 2 . . . . A 3 ARG HG3 . 30535 1 23 . 1 1 3 3 ARG HD2 H 1 3.132 0.030 . 2 . . . . A 3 ARG HD2 . 30535 1 24 . 1 1 3 3 ARG HD3 H 1 3.132 0.030 . 2 . . . . A 3 ARG HD3 . 30535 1 25 . 1 1 3 3 ARG HE H 1 7.083 0.030 . 1 . . . . A 3 ARG HE . 30535 1 26 . 1 1 3 3 ARG CA C 13 54.797 0.400 . 1 . . . . A 3 ARG CA . 30535 1 27 . 1 1 3 3 ARG CB C 13 33.379 0.400 . 1 . . . . A 3 ARG CB . 30535 1 28 . 1 1 3 3 ARG CG C 13 26.885 0.400 . 1 . . . . A 3 ARG CG . 30535 1 29 . 1 1 3 3 ARG CD C 13 43.661 0.400 . 1 . . . . A 3 ARG CD . 30535 1 30 . 1 1 3 3 ARG N N 15 121.986 0.400 . 1 . . . . A 3 ARG N . 30535 1 31 . 1 1 3 3 ARG NE N 15 84.679 0.400 . 1 . . . . A 3 ARG NE . 30535 1 32 . 1 1 4 4 ARG H H 1 8.610 0.030 . 1 . . . . A 4 ARG H . 30535 1 33 . 1 1 4 4 ARG HA H 1 4.941 0.030 . 1 . . . . A 4 ARG HA . 30535 1 34 . 1 1 4 4 ARG HB2 H 1 1.669 0.030 . 2 . . . . A 4 ARG HB2 . 30535 1 35 . 1 1 4 4 ARG HB3 H 1 1.540 0.030 . 2 . . . . A 4 ARG HB3 . 30535 1 36 . 1 1 4 4 ARG HG2 H 1 1.372 0.030 . 2 . . . . A 4 ARG HG2 . 30535 1 37 . 1 1 4 4 ARG HG3 H 1 1.370 0.030 . 2 . . . . A 4 ARG HG3 . 30535 1 38 . 1 1 4 4 ARG HD2 H 1 2.994 0.030 . 2 . . . . A 4 ARG HD2 . 30535 1 39 . 1 1 4 4 ARG HD3 H 1 2.994 0.030 . 2 . . . . A 4 ARG HD3 . 30535 1 40 . 1 1 4 4 ARG HE H 1 7.047 0.030 . 1 . . . . A 4 ARG HE . 30535 1 41 . 1 1 4 4 ARG CA C 13 55.189 0.400 . 1 . . . . A 4 ARG CA . 30535 1 42 . 1 1 4 4 ARG CB C 13 31.585 0.400 . 1 . . . . A 4 ARG CB . 30535 1 43 . 1 1 4 4 ARG CG C 13 27.478 0.400 . 1 . . . . A 4 ARG CG . 30535 1 44 . 1 1 4 4 ARG CD C 13 43.644 0.400 . 1 . . . . A 4 ARG CD . 30535 1 45 . 1 1 4 4 ARG N N 15 123.935 0.400 . 1 . . . . A 4 ARG N . 30535 1 46 . 1 1 4 4 ARG NE N 15 84.623 0.400 . 1 . . . . A 4 ARG NE . 30535 1 47 . 1 1 5 5 LEU H H 1 8.994 0.030 . 1 . . . . A 5 LEU H . 30535 1 48 . 1 1 5 5 LEU HA H 1 4.641 0.030 . 1 . . . . A 5 LEU HA . 30535 1 49 . 1 1 5 5 LEU HB2 H 1 1.545 0.030 . 2 . . . . A 5 LEU HB2 . 30535 1 50 . 1 1 5 5 LEU HB3 H 1 1.545 0.030 . 2 . . . . A 5 LEU HB3 . 30535 1 51 . 1 1 5 5 LEU HG H 1 1.458 0.030 . 1 . . . . A 5 LEU HG . 30535 1 52 . 1 1 5 5 LEU HD11 H 1 0.756 0.030 . 2 . . . . A 5 LEU HD11 . 30535 1 53 . 1 1 5 5 LEU HD12 H 1 0.756 0.030 . 2 . . . . A 5 LEU HD12 . 30535 1 54 . 1 1 5 5 LEU HD13 H 1 0.756 0.030 . 2 . . . . A 5 LEU HD13 . 30535 1 55 . 1 1 5 5 LEU HD21 H 1 0.744 0.030 . 2 . . . . A 5 LEU HD21 . 30535 1 56 . 1 1 5 5 LEU HD22 H 1 0.744 0.030 . 2 . . . . A 5 LEU HD22 . 30535 1 57 . 1 1 5 5 LEU HD23 H 1 0.744 0.030 . 2 . . . . A 5 LEU HD23 . 30535 1 58 . 1 1 5 5 LEU CA C 13 54.176 0.400 . 1 . . . . A 5 LEU CA . 30535 1 59 . 1 1 5 5 LEU CB C 13 44.349 0.400 . 1 . . . . A 5 LEU CB . 30535 1 60 . 1 1 5 5 LEU CG C 13 27.276 0.400 . 1 . . . . A 5 LEU CG . 30535 1 61 . 1 1 5 5 LEU CD1 C 13 24.784 0.400 . 2 . . . . A 5 LEU CD1 . 30535 1 62 . 1 1 5 5 LEU CD2 C 13 24.256 0.400 . 2 . . . . A 5 LEU CD2 . 30535 1 63 . 1 1 5 5 LEU N N 15 129.253 0.400 . 1 . . . . A 5 LEU N . 30535 1 64 . 1 1 6 6 CYS H H 1 8.793 0.030 . 1 . . . . A 6 CYS H . 30535 1 65 . 1 1 6 6 CYS HA H 1 5.365 0.030 . 1 . . . . A 6 CYS HA . 30535 1 66 . 1 1 6 6 CYS HB2 H 1 2.924 0.030 . 2 . . . . A 6 CYS HB2 . 30535 1 67 . 1 1 6 6 CYS HB3 H 1 2.672 0.030 . 2 . . . . A 6 CYS HB3 . 30535 1 68 . 1 1 6 6 CYS CA C 13 55.551 0.400 . 1 . . . . A 6 CYS CA . 30535 1 69 . 1 1 6 6 CYS CB C 13 47.877 0.400 . 1 . . . . A 6 CYS CB . 30535 1 70 . 1 1 6 6 CYS N N 15 122.751 0.400 . 1 . . . . A 6 CYS N . 30535 1 71 . 1 1 7 7 TYR H H 1 8.651 0.030 . 1 . . . . A 7 TYR H . 30535 1 72 . 1 1 7 7 TYR HA H 1 4.544 0.030 . 1 . . . . A 7 TYR HA . 30535 1 73 . 1 1 7 7 TYR HB2 H 1 2.901 0.030 . 2 . . . . A 7 TYR HB2 . 30535 1 74 . 1 1 7 7 TYR HB3 H 1 2.901 0.030 . 2 . . . . A 7 TYR HB3 . 30535 1 75 . 1 1 7 7 TYR HD1 H 1 7.083 0.030 . 1 . . . . A 7 TYR HD1 . 30535 1 76 . 1 1 7 7 TYR HD2 H 1 7.083 0.030 . 1 . . . . A 7 TYR HD2 . 30535 1 77 . 1 1 7 7 TYR HE1 H 1 6.733 0.030 . 1 . . . . A 7 TYR HE1 . 30535 1 78 . 1 1 7 7 TYR HE2 H 1 6.733 0.030 . 1 . . . . A 7 TYR HE2 . 30535 1 79 . 1 1 7 7 TYR CA C 13 57.323 0.400 . 1 . . . . A 7 TYR CA . 30535 1 80 . 1 1 7 7 TYR CB C 13 39.647 0.400 . 1 . . . . A 7 TYR CB . 30535 1 81 . 1 1 7 7 TYR CD1 C 13 133.336 0.400 . 3 . . . . A 7 TYR CD1 . 30535 1 82 . 1 1 7 7 TYR CE1 C 13 118.134 0.400 . 3 . . . . A 7 TYR CE1 . 30535 1 83 . 1 1 7 7 TYR N N 15 124.049 0.400 . 1 . . . . A 7 TYR N . 30535 1 84 . 1 1 8 8 LYS H H 1 8.953 0.030 . 1 . . . . A 8 LYS H . 30535 1 85 . 1 1 8 8 LYS HA H 1 3.558 0.030 . 1 . . . . A 8 LYS HA . 30535 1 86 . 1 1 8 8 LYS HB2 H 1 1.664 0.030 . 2 . . . . A 8 LYS HB2 . 30535 1 87 . 1 1 8 8 LYS HB3 H 1 1.664 0.030 . 2 . . . . A 8 LYS HB3 . 30535 1 88 . 1 1 8 8 LYS HG2 H 1 0.816 0.030 . 2 . . . . A 8 LYS HG2 . 30535 1 89 . 1 1 8 8 LYS HG3 H 1 0.935 0.030 . 2 . . . . A 8 LYS HG3 . 30535 1 90 . 1 1 8 8 LYS HD2 H 1 1.479 0.030 . 2 . . . . A 8 LYS HD2 . 30535 1 91 . 1 1 8 8 LYS HD3 H 1 1.480 0.030 . 2 . . . . A 8 LYS HD3 . 30535 1 92 . 1 1 8 8 LYS HE2 H 1 2.838 0.030 . 2 . . . . A 8 LYS HE2 . 30535 1 93 . 1 1 8 8 LYS HE3 H 1 2.838 0.030 . 2 . . . . A 8 LYS HE3 . 30535 1 94 . 1 1 8 8 LYS HZ1 H 1 7.428 0.030 . 1 . . . . A 8 LYS HZ1 . 30535 1 95 . 1 1 8 8 LYS HZ2 H 1 7.428 0.030 . 1 . . . . A 8 LYS HZ2 . 30535 1 96 . 1 1 8 8 LYS HZ3 H 1 7.428 0.030 . 1 . . . . A 8 LYS HZ3 . 30535 1 97 . 1 1 8 8 LYS CA C 13 58.250 0.400 . 1 . . . . A 8 LYS CA . 30535 1 98 . 1 1 8 8 LYS CB C 13 29.996 0.400 . 1 . . . . A 8 LYS CB . 30535 1 99 . 1 1 8 8 LYS CG C 13 25.031 0.400 . 1 . . . . A 8 LYS CG . 30535 1 100 . 1 1 8 8 LYS CD C 13 29.237 0.400 . 1 . . . . A 8 LYS CD . 30535 1 101 . 1 1 8 8 LYS CE C 13 42.150 0.400 . 1 . . . . A 8 LYS CE . 30535 1 102 . 1 1 8 8 LYS N N 15 125.370 0.400 . 1 . . . . A 8 LYS N . 30535 1 103 . 1 1 8 8 LYS NZ N 15 32.740 0.400 . 1 . . . . A 8 LYS NZ . 30535 1 104 . 1 1 9 9 GLN H H 1 8.359 0.030 . 1 . . . . A 9 GLN H . 30535 1 105 . 1 1 9 9 GLN HA H 1 3.936 0.030 . 1 . . . . A 9 GLN HA . 30535 1 106 . 1 1 9 9 GLN HB2 H 1 2.220 0.030 . 2 . . . . A 9 GLN HB2 . 30535 1 107 . 1 1 9 9 GLN HB3 H 1 2.135 0.030 . 2 . . . . A 9 GLN HB3 . 30535 1 108 . 1 1 9 9 GLN HG2 H 1 2.220 0.030 . 2 . . . . A 9 GLN HG2 . 30535 1 109 . 1 1 9 9 GLN HG3 H 1 2.220 0.030 . 2 . . . . A 9 GLN HG3 . 30535 1 110 . 1 1 9 9 GLN HE21 H 1 7.443 0.030 . 2 . . . . A 9 GLN HE21 . 30535 1 111 . 1 1 9 9 GLN HE22 H 1 6.752 0.030 . 2 . . . . A 9 GLN HE22 . 30535 1 112 . 1 1 9 9 GLN CA C 13 57.187 0.400 . 1 . . . . A 9 GLN CA . 30535 1 113 . 1 1 9 9 GLN CB C 13 27.732 0.400 . 1 . . . . A 9 GLN CB . 30535 1 114 . 1 1 9 9 GLN CG C 13 34.626 0.400 . 1 . . . . A 9 GLN CG . 30535 1 115 . 1 1 9 9 GLN N N 15 113.078 0.400 . 1 . . . . A 9 GLN N . 30535 1 116 . 1 1 9 9 GLN NE2 N 15 112.113 0.400 . 1 . . . . A 9 GLN NE2 . 30535 1 117 . 1 1 10 10 ARG H H 1 7.799 0.030 . 1 . . . . A 10 ARG H . 30535 1 118 . 1 1 10 10 ARG HA H 1 4.552 0.030 . 1 . . . . A 10 ARG HA . 30535 1 119 . 1 1 10 10 ARG HB2 H 1 1.790 0.030 . 2 . . . . A 10 ARG HB2 . 30535 1 120 . 1 1 10 10 ARG HB3 H 1 1.911 0.030 . 2 . . . . A 10 ARG HB3 . 30535 1 121 . 1 1 10 10 ARG HG2 H 1 1.459 0.030 . 2 . . . . A 10 ARG HG2 . 30535 1 122 . 1 1 10 10 ARG HG3 H 1 1.557 0.030 . 2 . . . . A 10 ARG HG3 . 30535 1 123 . 1 1 10 10 ARG HD2 H 1 3.147 0.030 . 2 . . . . A 10 ARG HD2 . 30535 1 124 . 1 1 10 10 ARG HD3 H 1 3.147 0.030 . 2 . . . . A 10 ARG HD3 . 30535 1 125 . 1 1 10 10 ARG HE H 1 7.126 0.030 . 1 . . . . A 10 ARG HE . 30535 1 126 . 1 1 10 10 ARG CA C 13 55.478 0.400 . 1 . . . . A 10 ARG CA . 30535 1 127 . 1 1 10 10 ARG CB C 13 31.357 0.400 . 1 . . . . A 10 ARG CB . 30535 1 128 . 1 1 10 10 ARG CG C 13 27.183 0.400 . 1 . . . . A 10 ARG CG . 30535 1 129 . 1 1 10 10 ARG CD C 13 43.422 0.400 . 1 . . . . A 10 ARG CD . 30535 1 130 . 1 1 10 10 ARG N N 15 120.786 0.400 . 1 . . . . A 10 ARG N . 30535 1 131 . 1 1 10 10 ARG NE N 15 84.692 0.400 . 1 . . . . A 10 ARG NE . 30535 1 132 . 1 1 11 11 CYS H H 1 8.747 0.030 . 1 . . . . A 11 CYS H . 30535 1 133 . 1 1 11 11 CYS HA H 1 5.538 0.030 . 1 . . . . A 11 CYS HA . 30535 1 134 . 1 1 11 11 CYS HB2 H 1 2.950 0.030 . 2 . . . . A 11 CYS HB2 . 30535 1 135 . 1 1 11 11 CYS HB3 H 1 2.438 0.030 . 2 . . . . A 11 CYS HB3 . 30535 1 136 . 1 1 11 11 CYS CA C 13 55.741 0.400 . 1 . . . . A 11 CYS CA . 30535 1 137 . 1 1 11 11 CYS CB C 13 47.656 0.400 . 1 . . . . A 11 CYS CB . 30535 1 138 . 1 1 11 11 CYS N N 15 123.559 0.400 . 1 . . . . A 11 CYS N . 30535 1 139 . 1 1 12 12 VAL H H 1 8.872 0.030 . 1 . . . . A 12 VAL H . 30535 1 140 . 1 1 12 12 VAL HA H 1 4.328 0.030 . 1 . . . . A 12 VAL HA . 30535 1 141 . 1 1 12 12 VAL HB H 1 1.963 0.030 . 1 . . . . A 12 VAL HB . 30535 1 142 . 1 1 12 12 VAL HG11 H 1 0.692 0.030 . 2 . . . . A 12 VAL HG11 . 30535 1 143 . 1 1 12 12 VAL HG12 H 1 0.692 0.030 . 2 . . . . A 12 VAL HG12 . 30535 1 144 . 1 1 12 12 VAL HG13 H 1 0.692 0.030 . 2 . . . . A 12 VAL HG13 . 30535 1 145 . 1 1 12 12 VAL HG21 H 1 0.815 0.030 . 2 . . . . A 12 VAL HG21 . 30535 1 146 . 1 1 12 12 VAL HG22 H 1 0.815 0.030 . 2 . . . . A 12 VAL HG22 . 30535 1 147 . 1 1 12 12 VAL HG23 H 1 0.815 0.030 . 2 . . . . A 12 VAL HG23 . 30535 1 148 . 1 1 12 12 VAL CA C 13 60.397 0.400 . 1 . . . . A 12 VAL CA . 30535 1 149 . 1 1 12 12 VAL CB C 13 35.570 0.400 . 1 . . . . A 12 VAL CB . 30535 1 150 . 1 1 12 12 VAL CG1 C 13 20.995 0.400 . 2 . . . . A 12 VAL CG1 . 30535 1 151 . 1 1 12 12 VAL CG2 C 13 19.996 0.400 . 2 . . . . A 12 VAL CG2 . 30535 1 152 . 1 1 12 12 VAL N N 15 121.011 0.400 . 1 . . . . A 12 VAL N . 30535 1 153 . 1 1 13 13 THR H H 1 8.435 0.030 . 1 . . . . A 13 THR H . 30535 1 154 . 1 1 13 13 THR HA H 1 4.778 0.030 . 1 . . . . A 13 THR HA . 30535 1 155 . 1 1 13 13 THR HB H 1 3.857 0.030 . 1 . . . . A 13 THR HB . 30535 1 156 . 1 1 13 13 THR HG21 H 1 1.021 0.030 . 1 . . . . A 13 THR HG21 . 30535 1 157 . 1 1 13 13 THR HG22 H 1 1.021 0.030 . 1 . . . . A 13 THR HG22 . 30535 1 158 . 1 1 13 13 THR HG23 H 1 1.021 0.030 . 1 . . . . A 13 THR HG23 . 30535 1 159 . 1 1 13 13 THR CB C 13 69.464 0.400 . 1 . . . . A 13 THR CB . 30535 1 160 . 1 1 13 13 THR CG2 C 13 22.625 0.400 . 1 . . . . A 13 THR CG2 . 30535 1 161 . 1 1 13 13 THR N N 15 120.292 0.400 . 1 . . . . A 13 THR N . 30535 1 162 . 1 1 14 14 TYR H H 1 9.021 0.030 . 1 . . . . A 14 TYR H . 30535 1 163 . 1 1 14 14 TYR HA H 1 4.747 0.030 . 1 . . . . A 14 TYR HA . 30535 1 164 . 1 1 14 14 TYR HB2 H 1 2.884 0.030 . 2 . . . . A 14 TYR HB2 . 30535 1 165 . 1 1 14 14 TYR HB3 H 1 2.790 0.030 . 2 . . . . A 14 TYR HB3 . 30535 1 166 . 1 1 14 14 TYR HD1 H 1 6.991 0.030 . 1 . . . . A 14 TYR HD1 . 30535 1 167 . 1 1 14 14 TYR HD2 H 1 6.991 0.030 . 1 . . . . A 14 TYR HD2 . 30535 1 168 . 1 1 14 14 TYR HE1 H 1 6.692 0.030 . 1 . . . . A 14 TYR HE1 . 30535 1 169 . 1 1 14 14 TYR HE2 H 1 6.692 0.030 . 1 . . . . A 14 TYR HE2 . 30535 1 170 . 1 1 14 14 TYR CB C 13 40.863 0.400 . 1 . . . . A 14 TYR CB . 30535 1 171 . 1 1 14 14 TYR CD2 C 13 133.110 0.400 . 3 . . . . A 14 TYR CD2 . 30535 1 172 . 1 1 14 14 TYR CE1 C 13 118.230 0.400 . 3 . . . . A 14 TYR CE1 . 30535 1 173 . 1 1 14 14 TYR N N 15 127.927 0.400 . 1 . . . . A 14 TYR N . 30535 1 174 . 1 1 15 15 CYS H H 1 8.798 0.030 . 1 . . . . A 15 CYS H . 30535 1 175 . 1 1 15 15 CYS HA H 1 5.106 0.030 . 1 . . . . A 15 CYS HA . 30535 1 176 . 1 1 15 15 CYS HB2 H 1 2.826 0.030 . 2 . . . . A 15 CYS HB2 . 30535 1 177 . 1 1 15 15 CYS HB3 H 1 2.826 0.030 . 2 . . . . A 15 CYS HB3 . 30535 1 178 . 1 1 15 15 CYS CA C 13 55.068 0.400 . 1 . . . . A 15 CYS CA . 30535 1 179 . 1 1 15 15 CYS CB C 13 46.083 0.400 . 1 . . . . A 15 CYS CB . 30535 1 180 . 1 1 15 15 CYS N N 15 124.546 0.400 . 1 . . . . A 15 CYS N . 30535 1 181 . 1 1 16 16 ARG H H 1 7.976 0.030 . 1 . . . . A 16 ARG H . 30535 1 182 . 1 1 16 16 ARG HA H 1 4.186 0.030 . 1 . . . . A 16 ARG HA . 30535 1 183 . 1 1 16 16 ARG HB2 H 1 1.702 0.030 . 2 . . . . A 16 ARG HB2 . 30535 1 184 . 1 1 16 16 ARG HB3 H 1 1.778 0.030 . 2 . . . . A 16 ARG HB3 . 30535 1 185 . 1 1 16 16 ARG HG2 H 1 1.594 0.030 . 2 . . . . A 16 ARG HG2 . 30535 1 186 . 1 1 16 16 ARG HG3 H 1 1.782 0.030 . 2 . . . . A 16 ARG HG3 . 30535 1 187 . 1 1 16 16 ARG HD2 H 1 3.131 0.030 . 2 . . . . A 16 ARG HD2 . 30535 1 188 . 1 1 16 16 ARG HD3 H 1 3.131 0.030 . 2 . . . . A 16 ARG HD3 . 30535 1 189 . 1 1 16 16 ARG CA C 13 56.299 0.400 . 1 . . . . A 16 ARG CA . 30535 1 190 . 1 1 16 16 ARG CB C 13 30.986 0.400 . 1 . . . . A 16 ARG CB . 30535 1 191 . 1 1 16 16 ARG CG C 13 26.980 0.400 . 1 . . . . A 16 ARG CG . 30535 1 192 . 1 1 16 16 ARG CD C 13 43.437 0.400 . 1 . . . . A 16 ARG CD . 30535 1 193 . 1 1 16 16 ARG N N 15 122.870 0.400 . 1 . . . . A 16 ARG N . 30535 1 194 . 1 1 17 17 GLY H H 1 8.464 0.030 . 1 . . . . A 17 GLY H . 30535 1 195 . 1 1 17 17 GLY HA2 H 1 3.889 0.030 . 2 . . . . A 17 GLY HA2 . 30535 1 196 . 1 1 17 17 GLY HA3 H 1 3.889 0.030 . 2 . . . . A 17 GLY HA3 . 30535 1 197 . 1 1 17 17 GLY CA C 13 45.070 0.400 . 1 . . . . A 17 GLY CA . 30535 1 198 . 1 1 17 17 GLY N N 15 111.472 0.400 . 1 . . . . A 17 GLY N . 30535 1 199 . 1 1 18 18 ARG H H 1 8.215 0.030 . 1 . . . . A 18 ARG H . 30535 1 200 . 1 1 18 18 ARG HA H 1 4.215 0.030 . 1 . . . . A 18 ARG HA . 30535 1 201 . 1 1 18 18 ARG HB2 H 1 1.779 0.030 . 2 . . . . A 18 ARG HB2 . 30535 1 202 . 1 1 18 18 ARG HB3 H 1 1.652 0.030 . 2 . . . . A 18 ARG HB3 . 30535 1 203 . 1 1 18 18 ARG HG2 H 1 1.545 0.030 . 2 . . . . A 18 ARG HG2 . 30535 1 204 . 1 1 18 18 ARG HG3 H 1 1.545 0.030 . 2 . . . . A 18 ARG HG3 . 30535 1 205 . 1 1 18 18 ARG HD2 H 1 3.103 0.030 . 2 . . . . A 18 ARG HD2 . 30535 1 206 . 1 1 18 18 ARG HD3 H 1 3.103 0.030 . 2 . . . . A 18 ARG HD3 . 30535 1 207 . 1 1 18 18 ARG HE H 1 7.095 0.030 . 1 . . . . A 18 ARG HE . 30535 1 208 . 1 1 18 18 ARG CA C 13 55.876 0.400 . 1 . . . . A 18 ARG CA . 30535 1 209 . 1 1 18 18 ARG CB C 13 30.939 0.400 . 1 . . . . A 18 ARG CB . 30535 1 210 . 1 1 18 18 ARG CG C 13 27.008 0.400 . 1 . . . . A 18 ARG CG . 30535 1 211 . 1 1 18 18 ARG CD C 13 43.316 0.400 . 1 . . . . A 18 ARG CD . 30535 1 212 . 1 1 18 18 ARG N N 15 121.161 0.400 . 1 . . . . A 18 ARG N . 30535 1 213 . 1 1 18 18 ARG NE N 15 84.646 0.400 . 1 . . . . A 18 ARG NE . 30535 1 214 . 1 1 19 19 NH2 N N 15 108.178 0.400 . 1 . . . . A 19 NH2 N . 30535 1 215 . 1 1 19 19 NH2 HN1 H 1 7.043 0.030 . 1 . . . . A 19 NH2 HN1 . 30535 1 216 . 1 1 19 19 NH2 HN2 H 1 7.605 0.030 . 1 . . . . A 19 NH2 HN2 . 30535 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 30535 _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.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 5.362 8.652 1 T 7.310e+05 0.00e+00 a 0 0 0 0 2 5.399 8.660 1 T 4.163e+05 0.00e+00 a 0 0 0 0 3 0.813 8.867 1 T 1.278e+05 0.00e+00 a 0 0 0 0 4 0.689 8.869 1 T 5.175e+04 0.00e+00 a 0 0 0 0 5 1.019 8.893 1 T 6.859e+04 0.00e+00 a 0 0 0 0 6 0.935 8.952 1 T 7.244e+04 0.00e+00 a 0 0 0 0 7 0.811 8.953 1 T 8.890e+04 0.00e+00 a 0 0 0 0 8 1.019 9.017 1 T 1.671e+05 0.00e+00 a 0 0 0 0 9 1.540 8.994 1 T 2.687e+05 0.00e+00 a 0 0 0 0 10 1.373 8.996 1 T 1.000e+05 0.00e+00 a 0 0 0 0 11 1.663 8.953 1 T 1.439e+05 0.00e+00 a 0 0 0 0 12 1.725 8.894 1 T 1.422e+05 0.00e+00 a 0 0 0 0 13 1.615 8.894 1 T 8.798e+04 0.00e+00 a 0 0 0 0 14 1.962 8.868 1 T 9.944e+04 0.00e+00 a 0 0 0 0 15 2.435 8.868 1 T 1.362e+05 0.00e+00 a 0 0 0 0 16 2.582 8.894 1 T 1.868e+05 0.00e+00 a 0 0 0 0 17 2.883 9.018 1 T 1.695e+05 0.00e+00 a 0 0 0 0 18 2.789 9.018 1 T 1.835e+05 0.00e+00 a 0 0 0 0 19 2.903 8.952 1 T 1.627e+05 0.00e+00 a 0 0 0 0 20 2.986 8.895 1 T 8.712e+04 0.00e+00 a 0 0 0 0 21 2.805 8.894 1 T 4.686e+04 0.00e+00 a 0 0 0 0 22 2.944 8.869 1 T 7.294e+04 0.00e+00 a 0 0 0 0 23 3.557 8.952 1 T 6.090e+05 0.00e+00 a 0 0 0 0 24 4.933 8.995 1 T 7.951e+05 0.00e+00 a 0 0 0 0 25 4.551 8.951 1 T 6.031e+05 0.00e+00 a 0 0 0 0 26 4.571 8.892 1 T 1.125e+05 0.00e+00 a 0 0 0 0 27 4.330 8.872 1 T 1.248e+05 0.00e+00 a 0 0 0 0 28 5.533 8.867 1 T 7.948e+05 0.00e+00 a 0 0 0 0 29 5.389 8.893 1 T 8.914e+05 0.00e+00 a 0 0 0 0 30 5.102 8.895 1 T 1.211e+05 0.00e+00 a 0 0 0 0 31 8.429 9.019 1 T 4.719e+04 0.00e+00 a 0 0 0 0 32 8.361 8.951 1 T 9.977e+04 0.00e+00 a 0 0 0 0 33 7.971 8.797 1 T 5.054e+04 0.00e+00 a 0 0 0 0 34 7.952 8.660 1 T 5.382e+04 0.00e+00 a 0 0 0 0 35 7.796 8.744 1 T 2.889e+04 0.00e+00 a 0 0 0 0 36 7.796 8.646 1 T 1.336e+05 0.00e+00 a 0 0 0 0 37 7.081 8.645 1 T 5.350e+04 0.00e+00 a 0 0 0 0 38 6.998 8.796 1 T 4.976e+04 0.00e+00 a 0 0 0 0 39 7.083 8.952 1 T 4.593e+04 0.00e+00 a 0 0 0 0 40 6.995 9.015 1 T 7.964e+04 0.00e+00 a 0 0 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1.668 1 T 4.814e+04 0.00e+00 a 0 0 0 0 270 7.081 1.467 1 T 3.987e+04 0.00e+00 a 0 0 0 0 271 7.048 1.366 1 T 6.389e+04 0.00e+00 a 0 0 0 0 272 6.998 1.536 1 T 5.927e+04 0.00e+00 a 0 0 0 0 273 6.722 1.462 1 T 4.004e+04 0.00e+00 a 0 0 0 0 274 6.695 1.958 1 T 3.591e+04 0.00e+00 a 0 0 0 0 275 6.694 1.536 1 T 6.652e+04 0.00e+00 a 0 0 0 0 276 3.556 0.924 1 T 7.496e+04 0.00e+00 a 0 0 0 0 277 3.557 0.807 1 T 5.518e+04 0.00e+00 a 0 0 0 0 278 4.328 0.812 1 T 9.403e+04 0.00e+00 a 0 0 0 0 279 4.327 0.685 1 T 1.183e+05 0.00e+00 a 0 0 0 0 280 4.932 1.656 1 T 9.629e+04 0.00e+00 a 0 0 0 0 281 4.934 1.534 1 T 1.508e+05 0.00e+00 a 0 0 0 0 282 4.934 1.368 1 T 1.710e+05 0.00e+00 a 0 0 0 0 283 5.387 1.013 1 T 4.101e+04 0.00e+00 a 0 0 0 0 284 4.934 1.014 1 T 5.430e+04 0.00e+00 a 0 0 0 0 285 4.742 1.015 1 T 2.706e+04 0.00e+00 a 0 0 0 0 286 3.551 2.217 1 T 5.084e+04 0.00e+00 a 0 0 0 0 287 4.332 1.957 1 T 1.513e+05 0.00e+00 a 0 0 0 0 288 4.558 1.899 1 T 1.029e+05 0.00e+00 a 0 0 0 0 289 4.191 1.766 1 T 9.984e+04 0.00e+00 a 0 0 0 0 290 4.192 1.690 1 T 9.047e+04 0.00e+00 a 0 0 0 0 291 4.186 1.593 1 T 9.124e+04 0.00e+00 a 0 0 0 0 292 0.820 1.948 1 T 1.474e+05 0.00e+00 a 0 0 0 0 293 0.686 1.942 1 T 1.608e+05 0.00e+00 a 0 0 0 0 294 2.586 1.016 1 T 2.874e+05 0.00e+00 a 0 0 0 0 295 1.493 2.797 1 T 7.601e+04 0.00e+00 a 0 0 0 0 296 2.438 1.365 1 T 1.097e+05 0.00e+00 a 0 0 0 0 297 0.939 1.674 1 T 4.877e+04 0.00e+00 a 0 0 0 0 298 0.935 1.636 1 T 8.299e+04 0.00e+00 a 0 0 0 0 299 0.934 1.484 1 T 1.368e+05 0.00e+00 a 0 0 0 0 300 3.864 1.019 1 T 5.002e+05 0.00e+00 a 0 0 0 0 301 3.554 1.656 1 T 2.174e+05 0.00e+00 a 0 0 0 0 302 4.700 0.741 1 T 5.295e+04 0.00e+00 a 0 0 0 0 303 1.664 8.357 1 T 4.999e+05 0.00e+00 a 0 0 0 0 304 2.219 8.357 1 T 1.796e+05 0.00e+00 a 0 0 0 0 305 2.140 8.358 1 T 1.123e+05 0.00e+00 a 0 0 0 0 306 1.020 8.793 1 T 2.131e+04 0.00e+00 a 0 0 0 0 307 1.962 8.998 1 T 1.865e+04 0.00e+00 a 0 0 0 0 308 2.434 8.994 1 T 2.521e+04 0.00e+00 a 0 0 0 0 309 2.580 9.019 1 T 2.891e+04 0.00e+00 a 0 0 0 0 310 3.857 9.017 1 T 4.127e+04 0.00e+00 a 0 0 0 0 311 4.938 8.874 1 T 2.130e+04 0.00e+00 a 0 0 0 0 312 5.390 9.015 1 T 3.272e+04 0.00e+00 a 0 0 0 0 314 5.532 8.994 1 T 2.778e+04 0.00e+00 a 0 0 0 0 315 5.107 8.667 1 T 2.034e+04 0.00e+00 a 0 0 0 0 316 2.518 7.952 1 T 2.217e+04 0.00e+00 a 0 0 0 0 317 2.339 7.953 1 T 2.901e+04 0.00e+00 a 0 0 0 0 318 2.003 7.953 1 T 2.165e+04 0.00e+00 a 0 0 0 0 319 2.667 7.795 1 T 2.233e+04 0.00e+00 a 0 0 0 0 320 3.555 7.796 1 T 1.567e+04 0.00e+00 a 0 0 0 0 321 3.152 7.797 1 T 1.481e+04 0.00e+00 a 0 0 0 0 322 5.358 7.796 1 T 2.816e+04 0.00e+00 a 0 0 0 0 324 1.721 9.017 1 T 3.595e+04 0.00e+00 a 0 0 0 0 325 0.711 8.997 1 T 3.100e+04 0.00e+00 a 0 0 0 0 326 2.670 8.358 1 T 2.152e+04 0.00e+00 a 0 0 0 0 327 0.812 8.651 1 T 1.761e+04 0.00e+00 a 0 0 0 0 328 7.806 8.952 1 T 1.905e+04 0.00e+00 a 0 0 0 0 329 7.980 8.896 1 T 2.225e+04 0.00e+00 a 0 0 0 0 330 9.005 8.801 1 T 4.738e+04 0.00e+00 a 0 0 0 0 331 9.017 8.434 1 T 2.628e+04 0.00e+00 a 0 0 0 0 332 8.443 6.991 1 T 1.893e+04 0.00e+00 a 0 0 0 0 333 8.200 6.994 1 T 1.786e+04 0.00e+00 a 0 0 0 0 334 7.952 6.989 1 T 2.280e+04 0.00e+00 a 0 0 0 0 335 9.010 6.690 1 T 2.678e+04 0.00e+00 a 0 0 0 0 336 2.428 7.046 1 T 2.317e+04 0.00e+00 a 0 0 0 0 337 2.669 5.530 1 T 3.091e+04 0.00e+00 a 0 0 0 0 338 2.825 5.389 1 T 3.154e+04 0.00e+00 a 0 0 0 0 339 2.433 5.357 1 T 2.172e+04 0.00e+00 a 0 0 0 0 340 2.825 5.125 1 T 3.825e+04 0.00e+00 a 0 0 0 0 341 1.017 5.387 1 T 1.640e+04 0.00e+00 a 0 0 0 0 342 7.973 5.101 1 T 1.108e+05 0.00e+00 a 0 0 0 0 343 7.970 5.386 1 T 5.448e+04 0.00e+00 a 0 0 0 0 344 8.892 5.096 1 T 2.822e+04 0.00e+00 a 0 0 0 0 345 8.792 5.075 1 T 3.153e+04 0.00e+00 a 0 0 0 0 346 8.787 5.346 1 T 4.744e+04 0.00e+00 a 0 0 0 0 347 8.865 4.314 1 T 4.332e+04 0.00e+00 a 0 0 0 0 348 8.659 4.365 1 T 5.287e+04 0.00e+00 a 0 0 0 0 349 8.434 4.323 1 T 1.405e+05 0.00e+00 a 0 0 0 0 350 8.462 4.183 1 T 1.737e+05 0.00e+00 a 0 0 0 0 351 8.217 4.226 1 T 5.608e+04 0.00e+00 a 0 0 0 0 352 7.973 4.199 1 T 3.866e+04 0.00e+00 a 0 0 0 0 353 7.953 4.367 1 T 2.421e+04 0.00e+00 a 0 0 0 0 354 7.963 3.887 1 T 1.962e+04 0.00e+00 a 0 0 0 0 355 7.796 3.932 1 T 5.885e+04 0.00e+00 a 0 0 0 0 356 9.013 3.859 1 T 4.141e+04 0.00e+00 a 0 0 0 0 357 7.961 3.129 1 T 2.274e+04 0.00e+00 a 0 0 0 0 358 8.904 3.133 1 T 2.435e+04 0.00e+00 a 0 0 0 0 359 8.593 3.130 1 T 2.108e+04 0.00e+00 a 0 0 0 0 360 7.957 2.341 1 T 3.016e+04 0.00e+00 a 0 0 0 0 361 7.956 2.519 1 T 1.735e+04 0.00e+00 a 0 0 0 0 362 8.656 2.342 1 T 2.699e+04 0.00e+00 a 0 0 0 0 363 7.801 1.552 1 T 3.289e+04 0.00e+00 a 0 0 0 0 364 7.796 1.458 1 T 2.584e+04 0.00e+00 a 0 0 0 0 365 8.786 1.011 1 T 2.671e+04 0.00e+00 a 0 0 0 0 366 8.638 1.022 1 T 2.803e+04 0.00e+00 a 0 0 0 0 367 5.531 0.813 1 T 3.479e+04 0.00e+00 a 0 0 0 0 368 5.372 0.808 1 T 2.399e+04 0.00e+00 a 0 0 0 0 369 5.537 1.540 1 T 2.488e+04 0.00e+00 a 0 0 0 0 370 5.367 1.535 1 T 3.754e+04 0.00e+00 a 0 0 0 0 371 5.106 1.770 1 T 1.804e+04 0.00e+00 a 0 0 0 0 372 5.100 1.693 1 T 2.429e+04 0.00e+00 a 0 0 0 0 373 5.110 1.597 1 T 1.797e+04 0.00e+00 a 0 0 0 0 374 5.082 1.552 1 T 1.676e+04 0.00e+00 a 0 0 0 0 375 3.935 2.215 1 T 5.408e+05 0.00e+00 a 0 0 0 0 376 3.933 2.134 1 T 1.709e+05 0.00e+00 a 0 0 0 0 377 2.517 1.987 1 T 4.969e+05 0.00e+00 a 0 0 0 0 378 2.540 4.370 1 T 4.179e+04 0.00e+00 a 0 0 0 0 379 1.963 4.328 1 T 3.909e+04 0.00e+00 a 0 0 0 0 380 1.781 4.183 1 T 5.476e+04 0.00e+00 a 0 0 0 0 381 1.696 4.171 1 T 3.541e+04 0.00e+00 a 0 0 0 0 382 0.979 3.704 1 T 2.113e+04 0.00e+00 a 0 0 0 0 383 1.056 4.015 1 T 1.861e+04 0.00e+00 a 0 0 0 0 384 4.710 2.877 1 T 6.605e+04 0.00e+00 a 0 0 0 0 385 4.711 2.790 1 T 8.151e+04 0.00e+00 a 0 0 0 0 386 6.709 2.810 1 T 3.050e+04 0.00e+00 a 0 0 0 0 387 1.293 2.260 1 T 2.435e+04 0.00e+00 a 0 0 0 0 388 5.099 2.574 1 T 4.178e+04 0.00e+00 a 0 0 0 0 389 6.689 9.000 1 T 2.075e+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 . aliased 16 ppm . . . 4.7 . . 30535 1 2 . . H 1 H . . 16 ppm . . . 4.7 . . 30535 1 stop_ save_