data_30536 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30536 _Entry.Title ; Solution structure of gomesin at 310K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-11-01 _Entry.Accession_date 2018-11-01 _Entry.Last_release_date 2018-11-09 _Entry.Original_release_date 2018-11-09 _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' 30536 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. . . 30536 2 E. Deplazes E. . . . 30536 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Spider venom peptide; Beta-hairpin motif' . 30536 TOXIN . 30536 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30536 spectral_peak_list 1 30536 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 57 30536 '15N chemical shifts' 24 30536 '1H chemical shifts' 135 30536 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 . 30536 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MY3 . 30536 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30536 _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. . . . 30536 1 2 Y. Chin Y. K.-Y. . . 30536 1 3 R. Mancera R. L. . . 30536 1 4 G. King G. F. . . 30536 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30536 _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 . . . . . . 30536 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 . . . . . . . . . . . . 30536 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . . . 30536 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30536 _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 . 30536 1 2 . CYS . 30536 1 3 . ARG . 30536 1 4 . ARG . 30536 1 5 . LEU . 30536 1 6 . CYS . 30536 1 7 . TYR . 30536 1 8 . LYS . 30536 1 9 . GLN . 30536 1 10 . ARG . 30536 1 11 . CYS . 30536 1 12 . VAL . 30536 1 13 . THR . 30536 1 14 . TYR . 30536 1 15 . CYS . 30536 1 16 . ARG . 30536 1 17 . GLY . 30536 1 18 . ARG . 30536 1 19 . NH2 . 30536 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 30536 1 . CYS 2 2 30536 1 . ARG 3 3 30536 1 . ARG 4 4 30536 1 . LEU 5 5 30536 1 . CYS 6 6 30536 1 . TYR 7 7 30536 1 . LYS 8 8 30536 1 . GLN 9 9 30536 1 . ARG 10 10 30536 1 . CYS 11 11 30536 1 . VAL 12 12 30536 1 . THR 13 13 30536 1 . TYR 14 14 30536 1 . CYS 15 15 30536 1 . ARG 16 16 30536 1 . GLY 17 17 30536 1 . ARG 18 18 30536 1 . NH2 19 19 30536 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 30536 _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 . . . . . . . . . . . . . 30536 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 30536 _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' . . . . . . . . . . . . . . . . 30536 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 30536 _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 30536 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30536 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 30536 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 30536 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 30536 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 30536 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 30536 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 30536 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 30536 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 . 30536 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 30536 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 30536 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 30536 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 30536 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 30536 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 30536 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 30536 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 30536 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 30536 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 30536 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 30536 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 30536 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 30536 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 30536 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 30536 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 . 30536 PCA 2 . SING N CD no N 2 . 30536 PCA 3 . SING N H no N 3 . 30536 PCA 4 . SING CA CB no N 4 . 30536 PCA 5 . SING CA C no N 5 . 30536 PCA 6 . SING CA HA no N 6 . 30536 PCA 7 . SING CB CG no N 7 . 30536 PCA 8 . SING CB HB2 no N 8 . 30536 PCA 9 . SING CB HB3 no N 9 . 30536 PCA 10 . SING CG CD no N 10 . 30536 PCA 11 . SING CG HG2 no N 11 . 30536 PCA 12 . SING CG HG3 no N 12 . 30536 PCA 13 . DOUB CD OE no N 13 . 30536 PCA 14 . DOUB C O no N 14 . 30536 PCA 15 . SING C OXT no N 15 . 30536 PCA 16 . SING OXT HXT no N 16 . 30536 PCA stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30536 _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 30536 NH2 N SMILES ACDLabs 10.04 30536 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30536 NH2 [NH2] SMILES CACTVS 3.341 30536 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30536 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30536 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30536 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 30536 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30536 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 . 30536 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30536 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30536 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 . 30536 NH2 2 . SING N HN2 no N 2 . 30536 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30536 _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 . . . . 30536 1 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 30536 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 30536 _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 30536 1 pressure 1 . atm 30536 1 temperature 310 . K 30536 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30536 _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' . . 30536 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30536 1 . refinement 30536 1 . 'structure calculation' 30536 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30536 _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 . . 30536 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30536 2 . 'peak picking' 30536 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30536 _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' . . 30536 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30536 3 . processing 30536 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30536 _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' . . 30536 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'geometry optimization' 30536 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 30536 _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 30536 _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 . . . 30536 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 30536 _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 . . . . . . . . . . . . . . . . 30536 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30536 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30536 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30536 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 30536 _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 . . . . . 30536 1 H 1 water protons . . . . ppm 4.7 external direct 1 . . . . . 30536 1 N 15 water protons . . . . ppm 4.7 external indirect 0.101329118 . . . . . 30536 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 30536 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30536 1 2 '2D 1H-13C HSQC' . . . 30536 1 3 '2D 1H-1H TOCSY' . . . 30536 1 4 '2D 1H-1H NOESY' . . . 30536 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 7.996 0.030 . 1 . . . . A 1 PCA H . 30536 1 2 . 1 1 1 1 PCA N N 15 125.135 0.400 . 1 . . . . A 1 PCA N . 30536 1 3 . 1 1 1 1 PCA CA C 13 59.786 0.400 . 1 . . . . A 1 PCA CA . 30536 1 4 . 1 1 1 1 PCA CB C 13 28.488 0.400 . 1 . . . . A 1 PCA CB . 30536 1 5 . 1 1 1 1 PCA CG C 13 32.121 0.400 . 1 . . . . A 1 PCA CG . 30536 1 6 . 1 1 1 1 PCA HA H 1 4.479 0.030 . 1 . . . . A 1 PCA HA . 30536 1 7 . 1 1 1 1 PCA HB2 H 1 2.637 0.030 . 2 . . . . A 1 PCA HB2 . 30536 1 8 . 1 1 1 1 PCA HB3 H 1 2.125 0.030 . 2 . . . . A 1 PCA HB3 . 30536 1 9 . 1 1 1 1 PCA HG2 H 1 2.461 0.030 . 2 . . . . A 1 PCA HG2 . 30536 1 10 . 1 1 1 1 PCA HG3 H 1 2.461 0.030 . 2 . . . . A 1 PCA HG3 . 30536 1 11 . 1 1 2 2 CYS H H 1 8.685 0.030 . 1 . . . . A 2 CYS H . 30536 1 12 . 1 1 2 2 CYS HA H 1 5.492 0.030 . 1 . . . . A 2 CYS HA . 30536 1 13 . 1 1 2 2 CYS HB2 H 1 3.120 0.030 . 2 . . . . A 2 CYS HB2 . 30536 1 14 . 1 1 2 2 CYS HB3 H 1 2.714 0.030 . 2 . . . . A 2 CYS HB3 . 30536 1 15 . 1 1 2 2 CYS CA C 13 56.373 0.400 . 1 . . . . A 2 CYS CA . 30536 1 16 . 1 1 2 2 CYS CB C 13 46.645 0.400 . 1 . . . . A 2 CYS CB . 30536 1 17 . 1 1 2 2 CYS N N 15 119.091 0.400 . 1 . . . . A 2 CYS N . 30536 1 18 . 1 1 3 3 ARG H H 1 8.970 0.030 . 1 . . . . A 3 ARG H . 30536 1 19 . 1 1 3 3 ARG HA H 1 4.675 0.030 . 1 . . . . A 3 ARG HA . 30536 1 20 . 1 1 3 3 ARG HB2 H 1 1.884 0.030 . 2 . . . . A 3 ARG HB2 . 30536 1 21 . 1 1 3 3 ARG HB3 H 1 1.824 0.030 . 2 . . . . A 3 ARG HB3 . 30536 1 22 . 1 1 3 3 ARG HG2 H 1 1.734 0.030 . 2 . . . . A 3 ARG HG2 . 30536 1 23 . 1 1 3 3 ARG HG3 H 1 1.628 0.030 . 2 . . . . A 3 ARG HG3 . 30536 1 24 . 1 1 3 3 ARG HD2 H 1 3.252 0.030 . 2 . . . . A 3 ARG HD2 . 30536 1 25 . 1 1 3 3 ARG HD3 H 1 3.252 0.030 . 2 . . . . A 3 ARG HD3 . 30536 1 26 . 1 1 3 3 ARG HE H 1 7.185 0.030 . 1 . . . . A 3 ARG HE . 30536 1 27 . 1 1 3 3 ARG CB C 13 33.488 0.400 . 1 . . . . A 3 ARG CB . 30536 1 28 . 1 1 3 3 ARG CG C 13 27.004 0.400 . 1 . . . . A 3 ARG CG . 30536 1 29 . 1 1 3 3 ARG CD C 13 43.676 0.400 . 1 . . . . A 3 ARG CD . 30536 1 30 . 1 1 3 3 ARG N N 15 122.076 0.400 . 1 . . . . A 3 ARG N . 30536 1 31 . 1 1 4 4 ARG H H 1 8.645 0.030 . 1 . . . . A 4 ARG H . 30536 1 32 . 1 1 4 4 ARG HA H 1 5.055 0.030 . 1 . . . . A 4 ARG HA . 30536 1 33 . 1 1 4 4 ARG HB2 H 1 1.790 0.030 . 2 . . . . A 4 ARG HB2 . 30536 1 34 . 1 1 4 4 ARG HB3 H 1 1.663 0.030 . 2 . . . . A 4 ARG HB3 . 30536 1 35 . 1 1 4 4 ARG HG2 H 1 1.498 0.030 . 2 . . . . A 4 ARG HG2 . 30536 1 36 . 1 1 4 4 ARG HG3 H 1 1.498 0.030 . 2 . . . . A 4 ARG HG3 . 30536 1 37 . 1 1 4 4 ARG HD2 H 1 3.119 0.030 . 2 . . . . A 4 ARG HD2 . 30536 1 38 . 1 1 4 4 ARG HD3 H 1 3.119 0.030 . 2 . . . . A 4 ARG HD3 . 30536 1 39 . 1 1 4 4 ARG HE H 1 7.125 0.030 . 1 . . . . A 4 ARG HE . 30536 1 40 . 1 1 4 4 ARG CA C 13 55.348 0.400 . 1 . . . . A 4 ARG CA . 30536 1 41 . 1 1 4 4 ARG CB C 13 31.755 0.400 . 1 . . . . A 4 ARG CB . 30536 1 42 . 1 1 4 4 ARG CG C 13 27.627 0.400 . 1 . . . . A 4 ARG CG . 30536 1 43 . 1 1 4 4 ARG CD C 13 43.795 0.400 . 1 . . . . A 4 ARG CD . 30536 1 44 . 1 1 4 4 ARG N N 15 123.951 0.400 . 1 . . . . A 4 ARG N . 30536 1 45 . 1 1 4 4 ARG NE N 15 84.878 0.400 . 1 . . . . A 4 ARG NE . 30536 1 46 . 1 1 5 5 LEU H H 1 9.065 0.030 . 1 . . . . A 5 LEU H . 30536 1 47 . 1 1 5 5 LEU HA H 1 4.766 0.030 . 1 . . . . A 5 LEU HA . 30536 1 48 . 1 1 5 5 LEU HB2 H 1 1.653 0.030 . 2 . . . . A 5 LEU HB2 . 30536 1 49 . 1 1 5 5 LEU HB3 H 1 1.651 0.030 . 2 . . . . A 5 LEU HB3 . 30536 1 50 . 1 1 5 5 LEU HG H 1 1.571 0.030 . 1 . . . . A 5 LEU HG . 30536 1 51 . 1 1 5 5 LEU HD11 H 1 0.869 0.030 . 2 . . . . A 5 LEU HD11 . 30536 1 52 . 1 1 5 5 LEU HD12 H 1 0.869 0.030 . 2 . . . . A 5 LEU HD12 . 30536 1 53 . 1 1 5 5 LEU HD13 H 1 0.869 0.030 . 2 . . . . A 5 LEU HD13 . 30536 1 54 . 1 1 5 5 LEU HD21 H 1 0.862 0.030 . 2 . . . . A 5 LEU HD21 . 30536 1 55 . 1 1 5 5 LEU HD22 H 1 0.862 0.030 . 2 . . . . A 5 LEU HD22 . 30536 1 56 . 1 1 5 5 LEU HD23 H 1 0.862 0.030 . 2 . . . . A 5 LEU HD23 . 30536 1 57 . 1 1 5 5 LEU CA C 13 54.251 0.400 . 1 . . . . A 5 LEU CA . 30536 1 58 . 1 1 5 5 LEU CB C 13 44.467 0.400 . 1 . . . . A 5 LEU CB . 30536 1 59 . 1 1 5 5 LEU CG C 13 27.329 0.400 . 1 . . . . A 5 LEU CG . 30536 1 60 . 1 1 5 5 LEU CD1 C 13 24.910 0.400 . 2 . . . . A 5 LEU CD1 . 30536 1 61 . 1 1 5 5 LEU CD2 C 13 24.398 0.400 . 2 . . . . A 5 LEU CD2 . 30536 1 62 . 1 1 5 5 LEU N N 15 129.146 0.400 . 1 . . . . A 5 LEU N . 30536 1 63 . 1 1 6 6 CYS H H 1 8.811 0.030 . 1 . . . . A 6 CYS H . 30536 1 64 . 1 1 6 6 CYS HA H 1 5.468 0.030 . 1 . . . . A 6 CYS HA . 30536 1 65 . 1 1 6 6 CYS HB2 H 1 3.045 0.030 . 2 . . . . A 6 CYS HB2 . 30536 1 66 . 1 1 6 6 CYS HB3 H 1 2.806 0.030 . 2 . . . . A 6 CYS HB3 . 30536 1 67 . 1 1 6 6 CYS CA C 13 55.725 0.400 . 1 . . . . A 6 CYS CA . 30536 1 68 . 1 1 6 6 CYS CB C 13 47.922 0.400 . 1 . . . . A 6 CYS CB . 30536 1 69 . 1 1 6 6 CYS N N 15 122.560 0.400 . 1 . . . . A 6 CYS N . 30536 1 70 . 1 1 7 7 TYR H H 1 8.737 0.030 . 1 . . . . A 7 TYR H . 30536 1 71 . 1 1 7 7 TYR HA H 1 4.662 0.030 . 1 . . . . A 7 TYR HA . 30536 1 72 . 1 1 7 7 TYR HB2 H 1 3.028 0.030 . 2 . . . . A 7 TYR HB2 . 30536 1 73 . 1 1 7 7 TYR HB3 H 1 3.028 0.030 . 2 . . . . A 7 TYR HB3 . 30536 1 74 . 1 1 7 7 TYR HD1 H 1 7.197 0.030 . 1 . . . . A 7 TYR HD1 . 30536 1 75 . 1 1 7 7 TYR HD2 H 1 7.197 0.030 . 1 . . . . A 7 TYR HD2 . 30536 1 76 . 1 1 7 7 TYR HE1 H 1 6.858 0.030 . 1 . . . . A 7 TYR HE1 . 30536 1 77 . 1 1 7 7 TYR HE2 H 1 6.858 0.030 . 1 . . . . A 7 TYR HE2 . 30536 1 78 . 1 1 7 7 TYR CB C 13 39.707 0.400 . 1 . . . . A 7 TYR CB . 30536 1 79 . 1 1 7 7 TYR CD1 C 13 133.463 0.400 . 3 . . . . A 7 TYR CD1 . 30536 1 80 . 1 1 7 7 TYR CE2 C 13 118.254 0.400 . 3 . . . . A 7 TYR CE2 . 30536 1 81 . 1 1 7 7 TYR N N 15 124.126 0.400 . 1 . . . . A 7 TYR N . 30536 1 82 . 1 1 8 8 LYS H H 1 8.977 0.030 . 1 . . . . A 8 LYS H . 30536 1 83 . 1 1 8 8 LYS HA H 1 3.694 0.030 . 1 . . . . A 8 LYS HA . 30536 1 84 . 1 1 8 8 LYS HB2 H 1 1.800 0.030 . 2 . . . . A 8 LYS HB2 . 30536 1 85 . 1 1 8 8 LYS HB3 H 1 1.800 0.030 . 2 . . . . A 8 LYS HB3 . 30536 1 86 . 1 1 8 8 LYS HG2 H 1 0.997 0.030 . 2 . . . . A 8 LYS HG2 . 30536 1 87 . 1 1 8 8 LYS HG3 H 1 1.090 0.030 . 2 . . . . A 8 LYS HG3 . 30536 1 88 . 1 1 8 8 LYS HD2 H 1 1.617 0.030 . 2 . . . . A 8 LYS HD2 . 30536 1 89 . 1 1 8 8 LYS HD3 H 1 1.617 0.030 . 2 . . . . A 8 LYS HD3 . 30536 1 90 . 1 1 8 8 LYS HE2 H 1 2.968 0.030 . 2 . . . . A 8 LYS HE2 . 30536 1 91 . 1 1 8 8 LYS HE3 H 1 2.968 0.030 . 2 . . . . A 8 LYS HE3 . 30536 1 92 . 1 1 8 8 LYS HZ1 H 1 7.512 0.030 . 1 . . . . A 8 LYS HZ1 . 30536 1 93 . 1 1 8 8 LYS HZ2 H 1 7.512 0.030 . 1 . . . . A 8 LYS HZ2 . 30536 1 94 . 1 1 8 8 LYS HZ3 H 1 7.512 0.030 . 1 . . . . A 8 LYS HZ3 . 30536 1 95 . 1 1 8 8 LYS CA C 13 58.475 0.400 . 1 . . . . A 8 LYS CA . 30536 1 96 . 1 1 8 8 LYS CB C 13 30.192 0.400 . 1 . . . . A 8 LYS CB . 30536 1 97 . 1 1 8 8 LYS CG C 13 25.182 0.400 . 1 . . . . A 8 LYS CG . 30536 1 98 . 1 1 8 8 LYS CD C 13 29.325 0.400 . 1 . . . . A 8 LYS CD . 30536 1 99 . 1 1 8 8 LYS CE C 13 42.300 0.400 . 1 . . . . A 8 LYS CE . 30536 1 100 . 1 1 8 8 LYS N N 15 125.024 0.400 . 1 . . . . A 8 LYS N . 30536 1 101 . 1 1 9 9 GLN H H 1 8.410 0.030 . 1 . . . . A 9 GLN H . 30536 1 102 . 1 1 9 9 GLN HA H 1 4.080 0.030 . 1 . . . . A 9 GLN HA . 30536 1 103 . 1 1 9 9 GLN HB2 H 1 2.343 0.030 . 2 . . . . A 9 GLN HB2 . 30536 1 104 . 1 1 9 9 GLN HB3 H 1 2.244 0.030 . 2 . . . . A 9 GLN HB3 . 30536 1 105 . 1 1 9 9 GLN HG2 H 1 2.344 0.030 . 2 . . . . A 9 GLN HG2 . 30536 1 106 . 1 1 9 9 GLN HG3 H 1 2.344 0.030 . 2 . . . . A 9 GLN HG3 . 30536 1 107 . 1 1 9 9 GLN HE21 H 1 7.498 0.030 . 2 . . . . A 9 GLN HE21 . 30536 1 108 . 1 1 9 9 GLN HE22 H 1 6.819 0.030 . 2 . . . . A 9 GLN HE22 . 30536 1 109 . 1 1 9 9 GLN CA C 13 57.324 0.400 . 1 . . . . A 9 GLN CA . 30536 1 110 . 1 1 9 9 GLN CB C 13 27.993 0.400 . 1 . . . . A 9 GLN CB . 30536 1 111 . 1 1 9 9 GLN CG C 13 34.748 0.400 . 1 . . . . A 9 GLN CG . 30536 1 112 . 1 1 9 9 GLN N N 15 113.478 0.400 . 1 . . . . A 9 GLN N . 30536 1 113 . 1 1 9 9 GLN NE2 N 15 111.870 0.400 . 1 . . . . A 9 GLN NE2 . 30536 1 114 . 1 1 10 10 ARG H H 1 7.879 0.030 . 1 . . . . A 10 ARG H . 30536 1 115 . 1 1 10 10 ARG HA H 1 4.661 0.030 . 1 . . . . A 10 ARG HA . 30536 1 116 . 1 1 10 10 ARG HB2 H 1 2.026 0.030 . 2 . . . . A 10 ARG HB2 . 30536 1 117 . 1 1 10 10 ARG HB3 H 1 1.904 0.030 . 2 . . . . A 10 ARG HB3 . 30536 1 118 . 1 1 10 10 ARG HG2 H 1 1.670 0.030 . 2 . . . . A 10 ARG HG2 . 30536 1 119 . 1 1 10 10 ARG HG3 H 1 1.586 0.030 . 2 . . . . A 10 ARG HG3 . 30536 1 120 . 1 1 10 10 ARG HD2 H 1 3.263 0.030 . 2 . . . . A 10 ARG HD2 . 30536 1 121 . 1 1 10 10 ARG HD3 H 1 3.263 0.030 . 2 . . . . A 10 ARG HD3 . 30536 1 122 . 1 1 10 10 ARG HE H 1 7.206 0.030 . 1 . . . . A 10 ARG HE . 30536 1 123 . 1 1 10 10 ARG CB C 13 31.578 0.400 . 1 . . . . A 10 ARG CB . 30536 1 124 . 1 1 10 10 ARG CG C 13 27.108 0.400 . 1 . . . . A 10 ARG CG . 30536 1 125 . 1 1 10 10 ARG CD C 13 43.557 0.400 . 1 . . . . A 10 ARG CD . 30536 1 126 . 1 1 10 10 ARG N N 15 120.604 0.400 . 1 . . . . A 10 ARG N . 30536 1 127 . 1 1 10 10 ARG NE N 15 85.078 0.400 . 1 . . . . A 10 ARG NE . 30536 1 128 . 1 1 11 11 CYS H H 1 8.769 0.030 . 1 . . . . A 11 CYS H . 30536 1 129 . 1 1 11 11 CYS HA H 1 5.651 0.030 . 1 . . . . A 11 CYS HA . 30536 1 130 . 1 1 11 11 CYS HB2 H 1 3.072 0.030 . 2 . . . . A 11 CYS HB2 . 30536 1 131 . 1 1 11 11 CYS HB3 H 1 2.567 0.030 . 2 . . . . A 11 CYS HB3 . 30536 1 132 . 1 1 11 11 CYS CA C 13 55.892 0.400 . 1 . . . . A 11 CYS CA . 30536 1 133 . 1 1 11 11 CYS CB C 13 47.786 0.400 . 1 . . . . A 11 CYS CB . 30536 1 134 . 1 1 11 11 CYS N N 15 123.285 0.400 . 1 . . . . A 11 CYS N . 30536 1 135 . 1 1 12 12 VAL H H 1 8.986 0.030 . 1 . . . . A 12 VAL H . 30536 1 136 . 1 1 12 12 VAL HA H 1 4.464 0.030 . 1 . . . . A 12 VAL HA . 30536 1 137 . 1 1 12 12 VAL HB H 1 2.092 0.030 . 1 . . . . A 12 VAL HB . 30536 1 138 . 1 1 12 12 VAL HG11 H 1 0.826 0.030 . 2 . . . . A 12 VAL HG11 . 30536 1 139 . 1 1 12 12 VAL HG12 H 1 0.826 0.030 . 2 . . . . A 12 VAL HG12 . 30536 1 140 . 1 1 12 12 VAL HG13 H 1 0.826 0.030 . 2 . . . . A 12 VAL HG13 . 30536 1 141 . 1 1 12 12 VAL HG21 H 1 0.940 0.030 . 2 . . . . A 12 VAL HG21 . 30536 1 142 . 1 1 12 12 VAL HG22 H 1 0.940 0.030 . 2 . . . . A 12 VAL HG22 . 30536 1 143 . 1 1 12 12 VAL HG23 H 1 0.940 0.030 . 2 . . . . A 12 VAL HG23 . 30536 1 144 . 1 1 12 12 VAL CA C 13 60.545 0.400 . 1 . . . . A 12 VAL CA . 30536 1 145 . 1 1 12 12 VAL CB C 13 35.618 0.400 . 1 . . . . A 12 VAL CB . 30536 1 146 . 1 1 12 12 VAL CG1 C 13 21.114 0.400 . 2 . . . . A 12 VAL CG1 . 30536 1 147 . 1 1 12 12 VAL CG2 C 13 20.081 0.400 . 2 . . . . A 12 VAL CG2 . 30536 1 148 . 1 1 12 12 VAL N N 15 120.980 0.400 . 1 . . . . A 12 VAL N . 30536 1 149 . 1 1 13 13 THR H H 1 8.463 0.030 . 1 . . . . A 13 THR H . 30536 1 150 . 1 1 13 13 THR HA H 1 4.886 0.030 . 1 . . . . A 13 THR HA . 30536 1 151 . 1 1 13 13 THR HB H 1 3.987 0.030 . 1 . . . . A 13 THR HB . 30536 1 152 . 1 1 13 13 THR HG21 H 1 1.140 0.030 . 1 . . . . A 13 THR HG21 . 30536 1 153 . 1 1 13 13 THR HG22 H 1 1.140 0.030 . 1 . . . . A 13 THR HG22 . 30536 1 154 . 1 1 13 13 THR HG23 H 1 1.140 0.030 . 1 . . . . A 13 THR HG23 . 30536 1 155 . 1 1 13 13 THR CA C 13 62.351 0.400 . 1 . . . . A 13 THR CA . 30536 1 156 . 1 1 13 13 THR CB C 13 69.650 0.400 . 1 . . . . A 13 THR CB . 30536 1 157 . 1 1 13 13 THR CG2 C 13 22.723 0.400 . 1 . . . . A 13 THR CG2 . 30536 1 158 . 1 1 13 13 THR N N 15 120.116 0.400 . 1 . . . . A 13 THR N . 30536 1 159 . 1 1 14 14 TYR H H 1 9.085 0.030 . 1 . . . . A 14 TYR H . 30536 1 160 . 1 1 14 14 TYR HA H 1 4.887 0.030 . 1 . . . . A 14 TYR HA . 30536 1 161 . 1 1 14 14 TYR HB2 H 1 3.008 0.030 . 2 . . . . A 14 TYR HB2 . 30536 1 162 . 1 1 14 14 TYR HB3 H 1 2.907 0.030 . 2 . . . . A 14 TYR HB3 . 30536 1 163 . 1 1 14 14 TYR HD1 H 1 7.108 0.030 . 1 . . . . A 14 TYR HD1 . 30536 1 164 . 1 1 14 14 TYR HD2 H 1 7.108 0.030 . 1 . . . . A 14 TYR HD2 . 30536 1 165 . 1 1 14 14 TYR HE1 H 1 6.815 0.030 . 1 . . . . A 14 TYR HE1 . 30536 1 166 . 1 1 14 14 TYR HE2 H 1 6.815 0.030 . 1 . . . . A 14 TYR HE2 . 30536 1 167 . 1 1 14 14 TYR CA C 13 56.869 0.400 . 1 . . . . A 14 TYR CA . 30536 1 168 . 1 1 14 14 TYR CB C 13 40.993 0.400 . 1 . . . . A 14 TYR CB . 30536 1 169 . 1 1 14 14 TYR CD2 C 13 133.202 0.400 . 3 . . . . A 14 TYR CD2 . 30536 1 170 . 1 1 14 14 TYR CE2 C 13 118.360 0.400 . 3 . . . . A 14 TYR CE2 . 30536 1 171 . 1 1 14 14 TYR N N 15 127.787 0.400 . 1 . . . . A 14 TYR N . 30536 1 172 . 1 1 15 15 CYS H H 1 8.844 0.030 . 1 . . . . A 15 CYS H . 30536 1 173 . 1 1 15 15 CYS HA H 1 5.221 0.030 . 1 . . . . A 15 CYS HA . 30536 1 174 . 1 1 15 15 CYS HB2 H 1 2.957 0.030 . 2 . . . . A 15 CYS HB2 . 30536 1 175 . 1 1 15 15 CYS HB3 H 1 2.956 0.030 . 2 . . . . A 15 CYS HB3 . 30536 1 176 . 1 1 15 15 CYS CA C 13 55.206 0.400 . 1 . . . . A 15 CYS CA . 30536 1 177 . 1 1 15 15 CYS CB C 13 46.195 0.400 . 1 . . . . A 15 CYS CB . 30536 1 178 . 1 1 15 15 CYS N N 15 124.461 0.400 . 1 . . . . A 15 CYS N . 30536 1 179 . 1 1 16 16 ARG H H 1 8.060 0.030 . 1 . . . . A 16 ARG H . 30536 1 180 . 1 1 16 16 ARG HA H 1 4.316 0.030 . 1 . . . . A 16 ARG HA . 30536 1 181 . 1 1 16 16 ARG HB2 H 1 1.815 0.030 . 2 . . . . A 16 ARG HB2 . 30536 1 182 . 1 1 16 16 ARG HB3 H 1 1.901 0.030 . 2 . . . . A 16 ARG HB3 . 30536 1 183 . 1 1 16 16 ARG HG2 H 1 1.899 0.030 . 2 . . . . A 16 ARG HG2 . 30536 1 184 . 1 1 16 16 ARG HG3 H 1 1.710 0.030 . 2 . . . . A 16 ARG HG3 . 30536 1 185 . 1 1 16 16 ARG HD2 H 1 3.254 0.030 . 2 . . . . A 16 ARG HD2 . 30536 1 186 . 1 1 16 16 ARG HD3 H 1 3.254 0.030 . 2 . . . . A 16 ARG HD3 . 30536 1 187 . 1 1 16 16 ARG HE H 1 7.177 0.030 . 1 . . . . A 16 ARG HE . 30536 1 188 . 1 1 16 16 ARG CA C 13 56.425 0.400 . 1 . . . . A 16 ARG CA . 30536 1 189 . 1 1 16 16 ARG CB C 13 31.054 0.400 . 1 . . . . A 16 ARG CB . 30536 1 190 . 1 1 16 16 ARG CG C 13 27.098 0.400 . 1 . . . . A 16 ARG CG . 30536 1 191 . 1 1 16 16 ARG CD C 13 43.471 0.400 . 1 . . . . A 16 ARG CD . 30536 1 192 . 1 1 16 16 ARG N N 15 122.838 0.400 . 1 . . . . A 16 ARG N . 30536 1 193 . 1 1 16 16 ARG NE N 15 84.877 0.400 . 1 . . . . A 16 ARG NE . 30536 1 194 . 1 1 17 17 GLY H H 1 8.493 0.030 . 1 . . . . A 17 GLY H . 30536 1 195 . 1 1 17 17 GLY HA2 H 1 4.011 0.030 . 2 . . . . A 17 GLY HA2 . 30536 1 196 . 1 1 17 17 GLY HA3 H 1 4.011 0.030 . 2 . . . . A 17 GLY HA3 . 30536 1 197 . 1 1 17 17 GLY CA C 13 45.233 0.400 . 1 . . . . A 17 GLY CA . 30536 1 198 . 1 1 17 17 GLY N N 15 111.356 0.400 . 1 . . . . A 17 GLY N . 30536 1 199 . 1 1 18 18 ARG H H 1 8.254 0.030 . 1 . . . . A 18 ARG H . 30536 1 200 . 1 1 18 18 ARG HA H 1 4.341 0.030 . 1 . . . . A 18 ARG HA . 30536 1 201 . 1 1 18 18 ARG HB2 H 1 1.892 0.030 . 2 . . . . A 18 ARG HB2 . 30536 1 202 . 1 1 18 18 ARG HB3 H 1 1.770 0.030 . 2 . . . . A 18 ARG HB3 . 30536 1 203 . 1 1 18 18 ARG HG2 H 1 1.665 0.030 . 2 . . . . A 18 ARG HG2 . 30536 1 204 . 1 1 18 18 ARG HG3 H 1 1.665 0.030 . 2 . . . . A 18 ARG HG3 . 30536 1 205 . 1 1 18 18 ARG HD2 H 1 3.225 0.030 . 2 . . . . A 18 ARG HD2 . 30536 1 206 . 1 1 18 18 ARG HD3 H 1 3.225 0.030 . 2 . . . . A 18 ARG HD3 . 30536 1 207 . 1 1 18 18 ARG HE H 1 7.175 0.030 . 1 . . . . A 18 ARG HE . 30536 1 208 . 1 1 18 18 ARG CA C 13 56.010 0.400 . 1 . . . . A 18 ARG CA . 30536 1 209 . 1 1 18 18 ARG CB C 13 31.031 0.400 . 1 . . . . A 18 ARG CB . 30536 1 210 . 1 1 18 18 ARG CG C 13 27.477 0.400 . 1 . . . . A 18 ARG CG . 30536 1 211 . 1 1 18 18 ARG CD C 13 43.418 0.400 . 1 . . . . A 18 ARG CD . 30536 1 212 . 1 1 18 18 ARG N N 15 121.150 0.400 . 1 . . . . A 18 ARG N . 30536 1 213 . 1 1 18 18 ARG NE N 15 85.074 0.400 . 1 . . . . A 18 ARG NE . 30536 1 214 . 1 1 19 19 NH2 N N 15 108.030 0.400 . 1 . . . . A 19 NH2 N . 30536 1 215 . 1 1 19 19 NH2 HN1 H 1 7.097 0.030 . 1 . . . . A 19 NH2 HN1 . 30536 1 216 . 1 1 19 19 NH2 HN2 H 1 7.656 0.030 . 1 . . . . A 19 NH2 HN2 . 30536 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 30536 _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 4 _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 4.488 7.997 1 T 1.307e+05 0.00e+00 a 0 0 0 0 2 4.883 9.082 1 T 8.901e+05 0.00e+00 a 0 0 0 0 3 5.053 9.065 1 T 8.160e+05 0.00e+00 a 0 0 0 0 4 5.213 9.080 1 T 1.999e+04 0.00e+00 a 0 0 0 0 5 5.489 9.079 1 T 2.151e+04 0.00e+00 a 0 0 0 0 7 3.991 9.081 1 T 2.873e+04 0.00e+00 a 0 0 0 0 8 3.010 9.082 1 T 1.342e+05 0.00e+00 a 0 0 0 0 9 2.906 9.083 1 T 1.506e+05 0.00e+00 a 0 0 0 0 10 2.713 9.082 1 T 1.961e+04 0.00e+00 a 0 0 0 0 11 2.567 9.064 1 T 1.880e+04 0.00e+00 a 0 0 0 0 12 1.795 9.068 1 T 3.729e+04 0.00e+00 a 0 0 0 0 13 1.655 9.065 1 T 2.218e+05 0.00e+00 a 0 0 0 0 14 1.500 9.066 1 T 7.478e+04 0.00e+00 a 0 0 0 0 15 2.093 9.065 1 T 1.297e+04 0.00e+00 a 0 0 0 0 16 1.141 9.082 1 T 1.256e+05 0.00e+00 a 0 0 0 0 17 0.937 9.069 1 T 2.760e+04 0.00e+00 a 0 0 0 0 18 0.863 9.069 1 T 2.462e+04 0.00e+00 a 0 0 0 0 19 5.667 9.067 1 T 2.734e+04 0.00e+00 a 0 0 0 0 20 7.110 9.080 1 T 4.680e+04 0.00e+00 a 0 0 0 0 21 9.067 5.052 1 T 8.528e+04 0.00e+00 a 0 0 0 0 22 9.082 3.985 1 T 2.795e+04 0.00e+00 a 0 0 0 0 23 9.085 3.004 1 T 1.125e+05 0.00e+00 a 0 0 0 0 24 9.085 2.909 1 T 1.174e+05 0.00e+00 a 0 0 0 0 25 9.085 2.729 1 T 1.348e+04 0.00e+00 a 0 0 0 0 26 9.073 3.111 1 T 1.238e+04 0.00e+00 a 0 0 0 0 27 9.069 1.779 1 T 2.689e+04 0.00e+00 a 0 0 0 0 28 9.066 1.652 1 T 1.750e+05 0.00e+00 a 0 0 0 0 29 9.067 1.572 1 T 3.066e+04 0.00e+00 a 0 0 0 0 30 9.068 1.499 1 T 4.460e+04 0.00e+00 a 0 0 0 0 31 9.084 1.140 1 T 1.086e+05 0.00e+00 a 0 0 0 0 32 9.069 0.940 1 T 3.238e+04 0.00e+00 a 0 0 0 0 34 7.109 3.002 1 T 1.334e+05 0.00e+00 a 0 0 0 0 35 7.109 2.910 1 T 1.469e+05 0.00e+00 a 0 0 0 0 36 4.883 3.007 1 T 2.281e+05 0.00e+00 a 0 0 0 0 37 4.888 2.903 1 T 1.387e+05 0.00e+00 a 0 0 0 0 38 5.053 1.781 1 T 7.804e+04 0.00e+00 a 0 0 0 0 39 5.053 1.500 1 T 1.028e+05 0.00e+00 a 0 0 0 0 40 5.051 1.659 1 T 8.769e+04 0.00e+00 a 0 0 0 0 41 4.884 1.652 1 T 1.435e+04 0.00e+00 a 0 0 0 0 42 4.885 1.496 1 T 1.692e+04 0.00e+00 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0.829 1 T 4.329e+04 0.00e+00 a 0 0 0 0 272 8.481 0.942 1 T 4.814e+04 0.00e+00 a 0 0 0 0 273 8.465 1.141 1 T 4.992e+04 0.00e+00 a 0 0 0 0 274 4.082 7.878 1 T 6.832e+04 0.00e+00 a 0 0 0 0 275 4.014 8.253 1 T 5.784e+04 0.00e+00 a 0 0 0 0 276 1.141 3.982 1 T 3.710e+05 0.00e+00 a 0 0 0 0 277 4.084 2.346 1 T 3.397e+05 0.00e+00 a 0 0 0 0 278 4.080 2.246 1 T 1.068e+05 0.00e+00 a 0 0 0 0 279 4.073 2.813 1 T 1.951e+04 0.00e+00 a 0 0 0 0 280 3.987 1.144 1 T 4.251e+05 0.00e+00 a 0 0 0 0 281 2.345 4.083 1 T 1.954e+05 0.00e+00 a 0 0 0 0 282 2.246 4.078 1 T 9.688e+04 0.00e+00 a 0 0 0 0 283 7.880 4.080 1 T 2.854e+04 0.00e+00 a 0 0 0 0 284 1.902 8.059 1 T 8.751e+04 0.00e+00 a 0 0 0 0 285 1.812 8.059 1 T 1.128e+05 0.00e+00 a 0 0 0 0 286 1.722 8.058 1 T 2.142e+04 0.00e+00 a 0 0 0 0 287 2.645 7.998 1 T 1.286e+04 0.00e+00 a 0 0 0 0 288 2.462 7.997 1 T 1.450e+04 0.00e+00 a 0 0 0 0 289 2.116 7.993 1 T 1.204e+04 0.00e+00 a 0 0 0 0 290 1.914 7.999 1 T 1.494e+04 0.00e+00 a 0 0 0 0 291 1.859 8.001 1 T 1.270e+04 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312 8.261 4.012 1 T 3.600e+04 0.00e+00 a 0 0 0 0 313 7.881 3.689 1 T 1.058e+04 0.00e+00 a 0 0 0 0 314 8.059 2.957 1 T 1.065e+05 0.00e+00 a 0 0 0 0 315 7.883 2.245 1 T 1.477e+04 0.00e+00 a 0 0 0 0 316 7.880 2.022 1 T 6.320e+04 0.00e+00 a 0 0 0 0 317 7.880 1.907 1 T 5.928e+04 0.00e+00 a 0 0 0 0 318 7.880 1.796 1 T 2.086e+04 0.00e+00 a 0 0 0 0 319 7.876 2.342 1 T 2.604e+04 0.00e+00 a 0 0 0 0 320 8.060 1.897 1 T 5.475e+04 0.00e+00 a 0 0 0 0 321 8.061 1.713 1 T 3.056e+04 0.00e+00 a 0 0 0 0 322 7.868 1.666 1 T 1.784e+04 0.00e+00 a 0 0 0 0 323 7.874 1.592 1 T 1.839e+04 0.00e+00 a 0 0 0 0 324 2.088 7.101 1 T 1.260e+04 0.00e+00 a 0 0 0 0 325 0.855 6.813 1 T 2.656e+04 0.00e+00 a 0 0 0 0 326 1.663 6.812 1 T 5.536e+04 0.00e+00 a 0 0 0 0 327 1.802 6.815 1 T 2.116e+04 0.00e+00 a 0 0 0 0 328 2.099 6.812 1 T 4.039e+04 0.00e+00 a 0 0 0 0 329 2.916 6.815 1 T 3.164e+04 0.00e+00 a 0 0 0 0 330 3.018 6.814 1 T 2.625e+04 0.00e+00 a 0 0 0 0 331 6.819 1.650 1 T 1.856e+04 0.00e+00 a 0 0 0 0 332 6.812 2.091 1 T 1.491e+04 0.00e+00 a 0 0 0 0 333 7.102 2.349 1 T 1.476e+04 0.00e+00 a 0 0 0 0 334 7.107 1.649 1 T 1.722e+04 0.00e+00 a 0 0 0 0 335 6.825 0.945 1 T 1.498e+04 0.00e+00 a 0 0 0 0 336 6.818 0.872 1 T 1.798e+04 0.00e+00 a 0 0 0 0 337 2.338 7.104 1 T 2.252e+04 0.00e+00 a 0 0 0 0 338 4.307 6.811 1 T 1.649e+04 0.00e+00 a 0 0 0 0 339 3.292 6.811 1 T 1.264e+04 0.00e+00 a 0 0 0 0 340 3.238 6.814 1 T 1.331e+04 0.00e+00 a 0 0 0 0 341 3.682 7.195 1 T 1.248e+04 0.00e+00 a 0 0 0 0 342 3.272 7.106 1 T 1.441e+04 0.00e+00 a 0 0 0 0 343 4.886 7.108 1 T 1.091e+05 0.00e+00 a 0 0 0 0 344 1.805 7.201 1 T 3.154e+04 0.00e+00 a 0 0 0 0 345 2.247 7.191 1 T 2.425e+04 0.00e+00 a 0 0 0 0 346 3.029 7.197 1 T 5.051e+05 0.00e+00 a 0 0 0 0 347 3.011 7.108 1 T 2.462e+05 0.00e+00 a 0 0 0 0 348 2.907 7.108 1 T 2.556e+05 0.00e+00 a 0 0 0 0 349 3.023 6.854 1 T 4.611e+04 0.00e+00 a 0 0 0 0 350 2.588 6.850 1 T 1.542e+04 0.00e+00 a 0 0 0 0 351 2.669 6.812 1 T 1.456e+04 0.00e+00 a 0 0 0 0 352 2.618 6.812 1 T 1.889e+04 0.00e+00 a 0 0 0 0 353 0.954 6.847 1 T 2.013e+04 0.00e+00 a 0 0 0 0 354 1.627 6.845 1 T 3.920e+04 0.00e+00 a 0 0 0 0 355 1.805 6.841 1 T 1.619e+04 0.00e+00 a 0 0 0 0 356 0.862 7.108 1 T 4.913e+04 0.00e+00 a 0 0 0 0 357 0.864 7.187 1 T 1.992e+04 0.00e+00 a 0 0 0 0 358 0.936 7.105 1 T 2.092e+04 0.00e+00 a 0 0 0 0 359 0.992 7.195 1 T 2.419e+04 0.00e+00 a 0 0 0 0 360 0.960 7.202 1 T 2.682e+04 0.00e+00 a 0 0 0 0 361 1.654 7.109 1 T 5.172e+04 0.00e+00 a 0 0 0 0 362 1.794 7.112 1 T 1.844e+04 0.00e+00 a 0 0 0 0 363 1.493 7.127 1 T 2.065e+04 0.00e+00 a 0 0 0 0 364 2.974 7.525 1 T 1.645e+04 0.00e+00 a 0 0 0 0 365 1.663 2.991 1 T 4.688e+04 0.00e+00 a 0 0 0 0 366 2.348 2.855 1 T 2.409e+04 0.00e+00 a 0 0 0 0 367 2.123 2.856 1 T 1.446e+04 0.00e+00 a 0 0 0 0 368 2.348 2.766 1 T 2.399e+04 0.00e+00 a 0 0 0 0 369 0.989 1.763 1 T 4.850e+04 0.00e+00 a 0 0 0 0 370 1.099 1.800 1 T 1.040e+05 0.00e+00 a 0 0 0 0 371 1.499 1.773 1 T 3.929e+05 0.00e+00 a 0 0 0 0 372 1.099 1.623 1 T 1.029e+05 0.00e+00 a 0 0 0 0 373 0.989 1.622 1 T 6.112e+04 0.00e+00 a 0 0 0 0 374 1.785 1.507 1 T 3.947e+05 0.00e+00 a 0 0 0 0 375 2.637 2.114 1 T 4.873e+05 0.00e+00 a 0 0 0 0 376 2.454 2.141 1 T 1.514e+05 0.00e+00 a 0 0 0 0 377 2.642 4.493 1 T 2.963e+04 0.00e+00 a 0 0 0 0 378 2.128 2.648 1 T 4.868e+05 0.00e+00 a 0 0 0 0 379 4.715 1.138 1 T 1.963e+04 0.00e+00 a 0 0 0 0 380 4.702 0.940 1 T 1.448e+04 0.00e+00 a 0 0 0 0 381 4.706 0.861 1 T 4.925e+04 0.00e+00 a 0 0 0 0 382 4.740 1.652 1 T 1.643e+05 0.00e+00 a 0 0 0 0 383 1.791 5.063 1 T 2.447e+04 0.00e+00 a 0 0 0 0 384 1.662 5.066 1 T 1.863e+04 0.00e+00 a 0 0 0 0 385 1.142 5.494 1 T 1.508e+04 0.00e+00 a 0 0 0 0 386 1.661 5.652 1 T 1.009e+04 0.00e+00 a 0 0 0 0 387 1.495 5.645 1 T 9.872e+03 0.00e+00 a 0 0 0 0 388 0.936 5.650 1 T 1.835e+04 0.00e+00 a 0 0 0 0 389 2.807 5.652 1 T 2.755e+04 0.00e+00 a 0 0 0 0 390 2.714 5.491 1 T 1.539e+05 0.00e+00 a 0 0 0 0 391 2.965 5.206 1 T 4.578e+04 0.00e+00 a 0 0 0 0 392 2.959 5.244 1 T 5.150e+04 0.00e+00 a 0 0 0 0 393 3.049 5.452 1 T 5.969e+04 0.00e+00 a 0 0 0 0 394 2.966 5.492 1 T 3.398e+04 0.00e+00 a 0 0 0 0 395 3.121 5.526 1 T 2.924e+04 0.00e+00 a 0 0 0 0 396 7.337 7.784 1 T 2.342e+04 0.00e+00 a 0 0 0 0 397 7.100 7.656 1 T 4.406e+06 0.00e+00 a 0 0 0 0 398 6.821 7.498 1 T 2.805e+06 0.00e+00 a 0 0 0 0 399 7.199 1.003 1 T 1.070e+04 0.00e+00 a 0 0 0 0 400 7.200 0.945 1 T 1.130e+04 0.00e+00 a 0 0 0 0 401 7.193 0.871 1 T 1.518e+04 0.00e+00 a 0 0 0 0 402 7.124 0.869 1 T 2.274e+04 0.00e+00 a 0 0 0 0 403 7.132 0.943 1 T 1.334e+04 0.00e+00 a 0 0 0 0 404 7.078 0.869 1 T 1.736e+04 0.00e+00 a 0 0 0 0 405 2.570 1.498 1 T 9.301e+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 . . 30536 1 2 . . H 1 H . . 16 ppm . . . 4.7 . . 30536 1 stop_ save_