data_30226 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30226 _Entry.Title ; NMR SOLUTION STRUCTURE OF THE ALPHA-CONOTOXIN GID MUTANT V13Y ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-06 _Entry.Accession_date 2017-01-06 _Entry.Last_release_date 2017-02-03 _Entry.Original_release_date 2017-02-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.2.6 _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 . 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 A. Hussein A. . . . 30226 2 A. Leffler A. E. . . 30226 3 A. Kuryatov A. . . . 30226 4 H. Zebroski H. A. . . 30226 5 S. Powell S. R. . . 30226 6 P. Filipenko P. . . . 30226 7 J. Gorson J. . . . 30226 8 A. Heizmann A. . . . 30226 9 S. Lyskov S. . . . 30226 10 A. Nicke A. . . . 30226 11 J. Lindstrom J. . . . 30226 12 B. Rudy B. . . . 30226 13 R. Bonneau R. . . . 30226 14 M. Holford M. . . . 30226 15 S. Poget S. F. . . 30226 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NEUROTOXIN . 30226 TOXIN . 30226 'neuronal nicotinic acetylcholine receptors (nAChRs)' . 30226 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30226 spectral_peak_list 2 30226 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 30226 '1H chemical shifts' 110 30226 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-11-30 2017-01-06 update BMRB 'update entry citation' 30226 1 . . 2017-08-31 2017-01-06 original author 'original release' 30226 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30225 'NMR SOLUTION STRUCTURE OF ALPHA-CONOTOXIN GID MUTANT A10V' 30226 PDB 5UG5 'BMRB Entry Tracking System' 30226 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30226 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1073/pnas.1703952114 _Citation.PubMed_ID 28874590 _Citation.Full_citation . _Citation.Title ; Discovery of peptide ligands through docking and virtual screening at nicotinic acetylcholine receptor homology models. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 114 _Citation.Journal_issue 38 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 E8100 _Citation.Page_last E8109 _Citation.Year 2017 _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 Abba Leffler A. E. . . 30226 1 2 Alexander Kuryatov A. . . . 30226 1 3 Henry Zebroski H. A. . . 30226 1 4 Susan Powell S. R. . . 30226 1 5 Petr Filipenko P. . . . 30226 1 6 Adel Hussein A. K. . . 30226 1 7 Juliette Gorson J. . . . 30226 1 8 Anna Heizmann A. . . . 30226 1 9 Sergey Lyskov S. . . . 30226 1 10 Richard Tsien R. W. . . 30226 1 11 Sebastien Poget S. F. . . 30226 1 12 Annette Nicke A. . . . 30226 1 13 Jon Lindstrom J. . . . 30226 1 14 Bernardo Rudy B. . . . 30226 1 15 Richard Bonneau R. . . . 30226 1 16 Mande Holford M. . . . 30226 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30226 _Assembly.ID 1 _Assembly.Name 'Alpha-conotoxin GID' _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 . . . . . . 30226 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30226 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Alpha-conotoxin GID' _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 ; IRDECCSNPACRYNNPHVC ; _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 . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2213.479 _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 1 ILE . 30226 1 2 2 ARG . 30226 1 3 3 ASP . 30226 1 4 4 GLU . 30226 1 5 5 CYS . 30226 1 6 6 CYS . 30226 1 7 7 SER . 30226 1 8 8 ASN . 30226 1 9 9 PRO . 30226 1 10 10 ALA . 30226 1 11 11 CYS . 30226 1 12 12 ARG . 30226 1 13 13 TYR . 30226 1 14 14 ASN . 30226 1 15 15 ASN . 30226 1 16 16 HYP . 30226 1 17 17 HIS . 30226 1 18 18 VAL . 30226 1 19 19 CYS . 30226 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 . ILE 1 1 30226 1 . ARG 2 2 30226 1 . ASP 3 3 30226 1 . GLU 4 4 30226 1 . CYS 5 5 30226 1 . CYS 6 6 30226 1 . SER 7 7 30226 1 . ASN 8 8 30226 1 . PRO 9 9 30226 1 . ALA 10 10 30226 1 . CYS 11 11 30226 1 . ARG 12 12 30226 1 . TYR 13 13 30226 1 . ASN 14 14 30226 1 . ASN 15 15 30226 1 . HYP 16 16 30226 1 . HIS 17 17 30226 1 . VAL 18 18 30226 1 . CYS 19 19 30226 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 30226 _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 . 6491 organism . 'Conus geographus' 'Geography cone' . . Eukaryota Metazoa Conus geographus . . . . . . . . . . . . . 30226 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 30226 _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' . . . . . . . . . . . . . . . . 30226 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 30226 _Chem_comp.ID HYP _Chem_comp.Provenance PDB _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HYP _Chem_comp.PDB_code HYP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code HYP _Chem_comp.Number_atoms_all 18 _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/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/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 PRO _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 HYDROXYPROLINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 30226 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30226 HYP InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 InChI InChI 1.03 30226 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 30226 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 30226 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 30226 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 30226 HYP 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,4R)-4-hydroxypyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30226 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 30226 HYP 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 . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 30226 HYP CA CA CA CA . C . . S 0 . . . 1 no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 30226 HYP C C C C . C . . N 0 . . . 1 no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 30226 HYP O O O O . O . . N 0 . . . 1 no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 30226 HYP CB CB CB CB . C . . N 0 . . . 1 no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 30226 HYP CG CG CG CG . C . . R 0 . . . 1 no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 30226 HYP CD CD CD CD . C . . N 0 . . . 1 no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 30226 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 30226 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 30226 HYP H H H H . H . . N 0 . . . 1 no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 30226 HYP HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 30226 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 30226 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 30226 HYP HG HG HG HG . H . . N 0 . . . 1 no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 30226 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 30226 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 30226 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 30226 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 30226 HYP 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 . 30226 HYP 2 . SING N CD no N 2 . 30226 HYP 3 . SING N H no N 3 . 30226 HYP 4 . SING CA C no N 4 . 30226 HYP 5 . SING CA CB no N 5 . 30226 HYP 6 . SING CA HA no N 6 . 30226 HYP 7 . DOUB C O no N 7 . 30226 HYP 8 . SING C OXT no N 8 . 30226 HYP 9 . SING CB CG no N 9 . 30226 HYP 10 . SING CB HB2 no N 10 . 30226 HYP 11 . SING CB HB3 no N 11 . 30226 HYP 12 . SING CG CD no N 12 . 30226 HYP 13 . SING CG OD1 no N 13 . 30226 HYP 14 . SING CG HG no N 14 . 30226 HYP 15 . SING CD HD22 no N 15 . 30226 HYP 16 . SING CD HD23 no N 16 . 30226 HYP 17 . SING OD1 HD1 no N 17 . 30226 HYP 18 . SING OXT HXT no N 18 . 30226 HYP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30226 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM design 8, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'design 8' none . . 1 $entity_1 . . 1.5 . . mM 0.3 . . . 30226 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30226 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30226 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30226 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM design 8, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'design 8' none . . 1 $entity_1 . . 1.5 . . mM 0.3 . . . 30226 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 30226 2 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 30226 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30226 1 pH 3 . pH 30226 1 pressure 1 . atm 30226 1 temperature 280 . K 30226 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30226 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30226 2 pH 3 . pH 30226 2 pressure 1 . atm 30226 2 temperature 280 . K 30226 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30226 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30226 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30226 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30226 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30226 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30226 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30226 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30226 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30226 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30226 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30226 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 30226 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30226 _Software.ID 5 _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' . . 30226 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30226 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30226 _Software.ID 6 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30226 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30226 6 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 30226 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYPLUS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30226 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30226 _NMR_spectrometer_list.ID 1 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 Varian UNITYPLUS . 600 . . . 30226 1 2 NMR_spectrometer_2 Bruker Avance . 800 . . . 30226 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 30226 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30226 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30226 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30226 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30226 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30226 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 30226 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30226 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 30226 _Chem_shift_reference.ID 2 _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 DSS 'methyl carbons' . . . . ppm 0.000 internal direct 0.25144953 . . . . . 30226 2 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30226 2 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 30226 _Assigned_chem_shift_list.ID 1 _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30226 1 2 '2D 1H-1H NOESY' . . . 30226 1 3 '2D DQF-COSY' . . . 30226 1 4 '2D 1H-1H TOCSY' . . . 30226 1 5 '2D 1H-13C HSQC' . . . 30226 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 ILE HA H 1 3.819 0.003 . 1 . . 90 . A 1 ILE HA . 30226 1 2 . 1 1 1 1 ILE HB H 1 1.922 0.003 . 1 . . 91 . A 1 ILE HB . 30226 1 3 . 1 1 1 1 ILE HG12 H 1 1.174 0.003 . 2 . . 92 . A 1 ILE HG12 . 30226 1 4 . 1 1 1 1 ILE HG13 H 1 1.444 0.007 . 2 . . 93 . A 1 ILE HG13 . 30226 1 5 . 1 1 1 1 ILE HG21 H 1 0.943 0.007 . 1 . . 94 . A 1 ILE HG21 . 30226 1 6 . 1 1 1 1 ILE HG22 H 1 0.943 0.007 . 1 . . 94 . A 1 ILE HG22 . 30226 1 7 . 1 1 1 1 ILE HG23 H 1 0.943 0.007 . 1 . . 94 . A 1 ILE HG23 . 30226 1 8 . 1 1 1 1 ILE HD11 H 1 0.877 0.002 . 1 . . 95 . A 1 ILE HD11 . 30226 1 9 . 1 1 1 1 ILE HD12 H 1 0.877 0.002 . 1 . . 95 . A 1 ILE HD12 . 30226 1 10 . 1 1 1 1 ILE HD13 H 1 0.877 0.002 . 1 . . 95 . A 1 ILE HD13 . 30226 1 11 . 1 1 1 1 ILE CA C 13 60.236 . . 1 . . 115 . A 1 ILE CA . 30226 1 12 . 1 1 1 1 ILE CB C 13 39.143 . . 1 . . 132 . A 1 ILE CB . 30226 1 13 . 1 1 1 1 ILE CG1 C 13 26.731 0.003 . 1 . . 137 . A 1 ILE CG1 . 30226 1 14 . 1 1 2 2 ARG H H 1 8.742 0.001 . 1 . . 1 . A 2 ARG H . 30226 1 15 . 1 1 2 2 ARG HA H 1 4.303 0.003 . 1 . . 2 . A 2 ARG HA . 30226 1 16 . 1 1 2 2 ARG HB2 H 1 1.747 0.007 . 2 . . 34 . A 2 ARG HB2 . 30226 1 17 . 1 1 2 2 ARG HB3 H 1 1.583 0.012 . 2 . . 35 . A 2 ARG HB3 . 30226 1 18 . 1 1 2 2 ARG HD2 H 1 3.142 0.0 . 1 . . 97 . A 2 ARG HD2 . 30226 1 19 . 1 1 2 2 ARG HE H 1 7.218 0.0 . 1 . . 96 . A 2 ARG HE . 30226 1 20 . 1 1 2 2 ARG CA C 13 56.262 . . 1 . . 126 . A 2 ARG CA . 30226 1 21 . 1 1 2 2 ARG CB C 13 27.131 0.004 . 1 . . 136 . A 2 ARG CB . 30226 1 22 . 1 1 3 3 ASP H H 1 8.712 0.002 . 1 . . 3 . A 3 ASP H . 30226 1 23 . 1 1 3 3 ASP HA H 1 4.543 0.003 . 1 . . 4 . A 3 ASP HA . 30226 1 24 . 1 1 3 3 ASP HB2 H 1 2.848 0.005 . 2 . . 36 . A 3 ASP HB2 . 30226 1 25 . 1 1 3 3 ASP HB3 H 1 2.786 0.005 . 2 . . 37 . A 3 ASP HB3 . 30226 1 26 . 1 1 3 3 ASP CA C 13 53.433 . . 1 . . 124 . A 3 ASP CA . 30226 1 27 . 1 1 3 3 ASP CB C 13 38.749 . . 1 . . 145 . A 3 ASP CB . 30226 1 28 . 1 1 4 4 GLU H H 1 8.851 0.002 . 1 . . 5 . A 4 GLU H . 30226 1 29 . 1 1 4 4 GLU HA H 1 4.180 0.004 . 1 . . 6 . A 4 GLU HA . 30226 1 30 . 1 1 4 4 GLU HB2 H 1 2.124 0.005 . 2 . . 39 . A 4 GLU HB2 . 30226 1 31 . 1 1 4 4 GLU HB3 H 1 2.006 0.005 . 2 . . 40 . A 4 GLU HB3 . 30226 1 32 . 1 1 4 4 GLU HG2 H 1 2.438 0.004 . 1 . . 38 . A 4 GLU HG2 . 30226 1 33 . 1 1 4 4 GLU CA C 13 57.466 . . 1 . . 116 . A 4 GLU CA . 30226 1 34 . 1 1 4 4 GLU CB C 13 27.792 0.003 . 1 . . 140 . A 4 GLU CB . 30226 1 35 . 1 1 4 4 GLU CG C 13 32.971 . . 1 . . 130 . A 4 GLU CG . 30226 1 36 . 1 1 5 5 CYS H H 1 8.497 0.005 . 1 . . 7 . A 5 CYS H . 30226 1 37 . 1 1 5 5 CYS HA H 1 4.435 0.003 . 1 . . 8 . A 5 CYS HA . 30226 1 38 . 1 1 5 5 CYS HB2 H 1 3.195 0.004 . 2 . . 41 . A 5 CYS HB2 . 30226 1 39 . 1 1 5 5 CYS HB3 H 1 2.769 0.008 . 2 . . 42 . A 5 CYS HB3 . 30226 1 40 . 1 1 5 5 CYS CA C 13 58.193 . . 1 . . 121 . A 5 CYS CA . 30226 1 41 . 1 1 6 6 CYS H H 1 8.135 0.001 . 1 . . 9 . A 6 CYS H . 30226 1 42 . 1 1 6 6 CYS HA H 1 4.307 0.002 . 1 . . 10 . A 6 CYS HA . 30226 1 43 . 1 1 6 6 CYS HB2 H 1 3.181 0.005 . 2 . . 43 . A 6 CYS HB2 . 30226 1 44 . 1 1 6 6 CYS HB3 H 1 2.855 0.005 . 2 . . 44 . A 6 CYS HB3 . 30226 1 45 . 1 1 6 6 CYS CA C 13 56.256 . . 1 . . 128 . A 6 CYS CA . 30226 1 46 . 1 1 7 7 SER H H 1 7.836 0.004 . 1 . . 11 . A 7 SER H . 30226 1 47 . 1 1 7 7 SER HA H 1 4.458 0.002 . 1 . . 12 . A 7 SER HA . 30226 1 48 . 1 1 7 7 SER HB2 H 1 3.964 0.002 . 2 . . 45 . A 7 SER HB2 . 30226 1 49 . 1 1 7 7 SER HB3 H 1 3.912 0.01 . 2 . . 46 . A 7 SER HB3 . 30226 1 50 . 1 1 7 7 SER CA C 13 58.710 . . 1 . . 118 . A 7 SER CA . 30226 1 51 . 1 1 7 7 SER CB C 13 63.615 0.002 . 1 . . 112 . A 7 SER CB . 30226 1 52 . 1 1 8 8 ASN H H 1 7.858 0.007 . 1 . . 13 . A 8 ASN H . 30226 1 53 . 1 1 8 8 ASN HA H 1 5.264 0.003 . 1 . . 14 . A 8 ASN HA . 30226 1 54 . 1 1 8 8 ASN HB2 H 1 3.147 0.004 . 2 . . 47 . A 8 ASN HB2 . 30226 1 55 . 1 1 8 8 ASN HB3 H 1 2.808 0.007 . 2 . . 48 . A 8 ASN HB3 . 30226 1 56 . 1 1 8 8 ASN HD21 H 1 7.869 0.003 . 1 . . 104 . A 8 ASN HD21 . 30226 1 57 . 1 1 8 8 ASN HD22 H 1 7.166 0.01 . 1 . . 106 . A 8 ASN HD22 . 30226 1 58 . 1 1 8 8 ASN CA C 13 49.909 . . 1 . . 110 . A 8 ASN CA . 30226 1 59 . 1 1 8 8 ASN CB C 13 40.726 0.013 . 1 . . 131 . A 8 ASN CB . 30226 1 60 . 1 1 9 9 PRO HA H 1 4.078 0.002 . 1 . . 81 . A 9 PRO HA . 30226 1 61 . 1 1 9 9 PRO HB2 H 1 2.362 0.002 . 2 . . 85 . A 9 PRO HB2 . 30226 1 62 . 1 1 9 9 PRO HB3 H 1 2.001 0.003 . 2 . . 88 . A 9 PRO HB3 . 30226 1 63 . 1 1 9 9 PRO HG2 H 1 2.135 0.003 . 1 . . 87 . A 9 PRO HG2 . 30226 1 64 . 1 1 9 9 PRO HD2 H 1 4.027 0.005 . 2 . . 83 . A 9 PRO HD2 . 30226 1 65 . 1 1 9 9 PRO HD3 H 1 3.904 0.006 . 2 . . 84 . A 9 PRO HD3 . 30226 1 66 . 1 1 9 9 PRO CA C 13 65.730 . . 1 . . 113 . A 9 PRO CA . 30226 1 67 . 1 1 9 9 PRO CB C 13 32.221 0.008 . 1 . . 129 . A 9 PRO CB . 30226 1 68 . 1 1 9 9 PRO CD C 13 51.085 0.003 . 1 . . 141 . A 9 PRO CD . 30226 1 69 . 1 1 10 10 ALA H H 1 7.811 0.003 . 1 . . 15 . A 10 ALA H . 30226 1 70 . 1 1 10 10 ALA HA H 1 4.196 0.002 . 1 . . 16 . A 10 ALA HA . 30226 1 71 . 1 1 10 10 ALA HB1 H 1 1.362 0.002 . 1 . . 49 . A 10 ALA HB1 . 30226 1 72 . 1 1 10 10 ALA HB2 H 1 1.362 0.002 . 1 . . 49 . A 10 ALA HB2 . 30226 1 73 . 1 1 10 10 ALA HB3 H 1 1.362 0.002 . 1 . . 49 . A 10 ALA HB3 . 30226 1 74 . 1 1 10 10 ALA CA C 13 54.332 . . 1 . . 114 . A 10 ALA CA . 30226 1 75 . 1 1 10 10 ALA CB C 13 18.213 . . 1 . . 139 . A 10 ALA CB . 30226 1 76 . 1 1 11 11 CYS H H 1 7.922 0.003 . 1 . . 17 . A 11 CYS H . 30226 1 77 . 1 1 11 11 CYS HA H 1 4.279 0.004 . 1 . . 18 . A 11 CYS HA . 30226 1 78 . 1 1 11 11 CYS HB2 H 1 3.310 0.003 . 2 . . 61 . A 11 CYS HB2 . 30226 1 79 . 1 1 11 11 CYS HB3 H 1 4.005 0.005 . 2 . . 62 . A 11 CYS HB3 . 30226 1 80 . 1 1 12 12 ARG H H 1 8.421 0.003 . 1 . . 19 . A 12 ARG H . 30226 1 81 . 1 1 12 12 ARG HA H 1 3.860 0.002 . 1 . . 20 . A 12 ARG HA . 30226 1 82 . 1 1 12 12 ARG HB2 H 1 1.868 0.011 . 2 . . 50 . A 12 ARG HB2 . 30226 1 83 . 1 1 12 12 ARG HB3 H 1 1.674 0.003 . 2 . . 51 . A 12 ARG HB3 . 30226 1 84 . 1 1 12 12 ARG HG2 H 1 1.525 0.009 . 2 . . 52 . A 12 ARG HG2 . 30226 1 85 . 1 1 12 12 ARG HG3 H 1 1.395 0.005 . 2 . . 53 . A 12 ARG HG3 . 30226 1 86 . 1 1 12 12 ARG HD2 H 1 3.146 0.002 . 2 . . 56 . A 12 ARG HD2 . 30226 1 87 . 1 1 12 12 ARG HD3 H 1 2.653 0.0 . 2 . . 109 . A 12 ARG HD3 . 30226 1 88 . 1 1 12 12 ARG HE H 1 7.249 0.005 . 1 . . 54 . A 12 ARG HE . 30226 1 89 . 1 1 12 12 ARG CB C 13 30.683 0.007 . 1 . . 147 . A 12 ARG CB . 30226 1 90 . 1 1 13 13 TYR H H 1 7.919 0.004 . 1 . . 21 . A 13 TYR H . 30226 1 91 . 1 1 13 13 TYR HA H 1 4.248 0.003 . 1 . . 22 . A 13 TYR HA . 30226 1 92 . 1 1 13 13 TYR HB2 H 1 3.043 0.001 . 2 . . 64 . A 13 TYR HB2 . 30226 1 93 . 1 1 13 13 TYR HB3 H 1 3.052 0.003 . 2 . . 148 . A 13 TYR HB3 . 30226 1 94 . 1 1 13 13 TYR HD1 H 1 7.084 0.002 . 1 . . 107 . A 13 TYR HD1 . 30226 1 95 . 1 1 13 13 TYR HD2 H 1 7.084 0.002 . 1 . . 107 . A 13 TYR HD2 . 30226 1 96 . 1 1 13 13 TYR HE1 H 1 6.774 0.001 . 1 . . 108 . A 13 TYR HE1 . 30226 1 97 . 1 1 13 13 TYR HE2 H 1 6.774 0.001 . 1 . . 108 . A 13 TYR HE2 . 30226 1 98 . 1 1 13 13 TYR CB C 13 38.153 0.001 . 1 . . 135 . A 13 TYR CB . 30226 1 99 . 1 1 14 14 ASN H H 1 7.782 0.011 . 1 . . 23 . A 14 ASN H . 30226 1 100 . 1 1 14 14 ASN HA H 1 4.540 0.001 . 1 . . 24 . A 14 ASN HA . 30226 1 101 . 1 1 14 14 ASN HB2 H 1 2.859 0.007 . 2 . . 57 . A 14 ASN HB2 . 30226 1 102 . 1 1 14 14 ASN HB3 H 1 2.713 0.005 . 2 . . 58 . A 14 ASN HB3 . 30226 1 103 . 1 1 14 14 ASN HD21 H 1 7.619 0.001 . 1 . . 98 . A 14 ASN HD21 . 30226 1 104 . 1 1 14 14 ASN HD22 H 1 6.971 0.003 . 1 . . 100 . A 14 ASN HD22 . 30226 1 105 . 1 1 14 14 ASN CA C 13 53.930 . . 1 . . 125 . A 14 ASN CA . 30226 1 106 . 1 1 14 14 ASN CB C 13 39.256 0.003 . 1 . . 133 . A 14 ASN CB . 30226 1 107 . 1 1 15 15 ASN H H 1 7.651 0.002 . 1 . . 25 . A 15 ASN H . 30226 1 108 . 1 1 15 15 ASN HA H 1 5.040 0.004 . 1 . . 26 . A 15 ASN HA . 30226 1 109 . 1 1 15 15 ASN HB2 H 1 2.858 0.0 . 2 . . 59 . A 15 ASN HB2 . 30226 1 110 . 1 1 15 15 ASN HB3 H 1 2.657 0.003 . 2 . . 60 . A 15 ASN HB3 . 30226 1 111 . 1 1 15 15 ASN HD21 H 1 7.743 0.004 . 1 . . 101 . A 15 ASN HD21 . 30226 1 112 . 1 1 15 15 ASN HD22 H 1 7.247 0.003 . 1 . . 102 . A 15 ASN HD22 . 30226 1 113 . 1 1 15 15 ASN CA C 13 51.439 . . 1 . . 111 . A 15 ASN CA . 30226 1 114 . 1 1 15 15 ASN CB C 13 40.049 . . 1 . . 144 . A 15 ASN CB . 30226 1 115 . 1 1 16 16 HYP CA C 13 62.893 . . 1 . . 117 . A 16 HYP CA . 30226 1 116 . 1 1 16 16 HYP CB C 13 39.137 0.002 . 1 . . 134 . A 16 HYP CB . 30226 1 117 . 1 1 16 16 HYP CG C 13 71.859 . . 1 . . 123 . A 16 HYP CG . 30226 1 118 . 1 1 16 16 HYP HA H 1 4.459 0.002 . 1 . . 72 . A 16 HYP HA . 30226 1 119 . 1 1 16 16 HYP HB2 H 1 2.150 0.003 . 2 . . 74 . A 16 HYP HB2 . 30226 1 120 . 1 1 16 16 HYP HB3 H 1 1.835 0.005 . 2 . . 75 . A 16 HYP HB3 . 30226 1 121 . 1 1 16 16 HYP HD1 H 1 3.477 0.005 . 1 . . 78 . A 16 HYP HD1 . 30226 1 122 . 1 1 16 16 HYP HD22 H 1 3.719 0.002 . 1 . . 77 . A 16 HYP HD22 . 30226 1 123 . 1 1 16 16 HYP HG H 1 4.278 0.009 . 1 . . 76 . A 16 HYP HG . 30226 1 124 . 1 1 17 17 HIS H H 1 8.690 0.001 . 1 . . 27 . A 17 HIS H . 30226 1 125 . 1 1 17 17 HIS HA H 1 4.632 0.002 . 1 . . 28 . A 17 HIS HA . 30226 1 126 . 1 1 17 17 HIS HB2 H 1 3.293 0.008 . 2 . . 65 . A 17 HIS HB2 . 30226 1 127 . 1 1 17 17 HIS HB3 H 1 3.222 0.004 . 2 . . 66 . A 17 HIS HB3 . 30226 1 128 . 1 1 17 17 HIS CA C 13 56.073 . . 1 . . 120 . A 17 HIS CA . 30226 1 129 . 1 1 17 17 HIS CB C 13 28.302 0.025 . 1 . . 143 . A 17 HIS CB . 30226 1 130 . 1 1 18 18 VAL H H 1 7.678 0.002 . 1 . . 29 . A 18 VAL H . 30226 1 131 . 1 1 18 18 VAL HA H 1 4.182 0.003 . 1 . . 30 . A 18 VAL HA . 30226 1 132 . 1 1 18 18 VAL HB H 1 2.136 0.004 . 1 . . 67 . A 18 VAL HB . 30226 1 133 . 1 1 18 18 VAL HG11 H 1 0.914 0.007 . 2 . . 68 . A 18 VAL HG11 . 30226 1 134 . 1 1 18 18 VAL HG12 H 1 0.914 0.007 . 2 . . 68 . A 18 VAL HG12 . 30226 1 135 . 1 1 18 18 VAL HG13 H 1 0.914 0.007 . 2 . . 68 . A 18 VAL HG13 . 30226 1 136 . 1 1 18 18 VAL HG21 H 1 0.884 0.001 . 2 . . 69 . A 18 VAL HG21 . 30226 1 137 . 1 1 18 18 VAL HG22 H 1 0.884 0.001 . 2 . . 69 . A 18 VAL HG22 . 30226 1 138 . 1 1 18 18 VAL HG23 H 1 0.884 0.001 . 2 . . 69 . A 18 VAL HG23 . 30226 1 139 . 1 1 18 18 VAL CA C 13 62.888 . . 1 . . 119 . A 18 VAL CA . 30226 1 140 . 1 1 18 18 VAL CB C 13 32.586 . . 1 . . 138 . A 18 VAL CB . 30226 1 141 . 1 1 19 19 CYS H H 1 7.938 0.002 . 1 . . 31 . A 19 CYS H . 30226 1 142 . 1 1 19 19 CYS HA H 1 4.727 0.002 . 1 . . 32 . A 19 CYS HA . 30226 1 143 . 1 1 19 19 CYS HB2 H 1 3.214 0.007 . 2 . . 70 . A 19 CYS HB2 . 30226 1 144 . 1 1 19 19 CYS HB3 H 1 2.705 0.003 . 2 . . 71 . A 19 CYS HB3 . 30226 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 30226 _Spectral_peak_list.ID 1 _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 2 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Number,Position F1,Position F2,Assign F1,Assign F2,Volume 1,5.26835,49.90868, 8AsnHa, 8AsnCa,2.17E+08 2,5.05055,51.43912, 15AsnHa, 15AsnCa,1.86E+08 3,3.90696,51.08196, 9ProHda, 9ProCd,3.32E+08 4,3.91485,63.61276, 7SerHba, 7SerCb,3.59E+08 5,3.96297,63.61696, 7SerHbb, 7SerCb,4.16E+08 6,4.07625,65.73034, 9ProHa, 9ProCa,3.00E+08 7,4.2654,71.85881, 16HypHg, 16HypCg,4.18E+08 8,4.45779,62.8932, 16HypHa, 16HypCa,3.54E+08 9,4.19817,54.33235, 10AlaHa, 10AlaCa,1.81E+08 10,4.2406,52.54934,None,None,7.97E+07 11,3.819,60.23635, 1IleHa, 1IleCa,1.58E+09 12,4.18622,57.4664, 4GluHa, 4GluCa,4.70E+08 13,4.46078,58.70984, 7SerHa, 7SerCa,3.73E+08 14,4.17996,62.8877, 18ValHa, 18ValCa,4.55E+08 15,4.63155,56.07254, 17HisHa, 17HisCa,2.15E+08 16,4.43746,58.1927, 5CysHa, 5CysCa,1.51E+08 17,4.53866,53.93042, 14AsnHa, 14AsnCa,3.10E+08 18,4.55559,53.43306, 3AspHa, 3AspCa,4.06E+08 19,4.30104,56.26153, 2ArgHa, 2ArgCa,9.51E+08 20,4.36707,56.20682,None,None,1.29E+08 21,3.81468,58.11363,None, [122],1.34E+08 22,4.03197,51.08754, 9ProHdb, 9ProCd,3.28E+08 23,4.3117,56.2558, 6CysHa, 6CysCa,5.23E+08 24,3.59319,51.52534,None,None,1.33E+08 25,3.14377,43.39284,None,None,2.02E+09 26,2.00444,32.22934, 9ProHba, 9ProCb,3.48E+08 27,2.36113,32.21329, 9ProHbb, 9ProCb,4.27E+08 28,2.44162,32.97137, 4GluHga, 4GluCg,5.67E+08 29,2.47044,32.97421,None,None,6.81E+08 30,2.14987,32.58625, 18ValHb, 18ValCb,3.69E+08 31,2.81044,40.71317, 8AsnHba, 8AsnCb,1.54E+08 32,3.15811,40.739, 8AsnHbb, 8AsnCb,1.19E+08 33,2.81869,39.0548,None,None,2.80E+08 34,2.15696,39.13493, 16HypHbb, 16HypCb,2.51E+08 35,1.92707,39.14265, 1IleHb, 1IleCb,1.12E+09 36,1.84175,39.13991, 16HypHba, 16HypCb,1.46E+08 37,2.71248,39.25305, 14AsnHba, 14AsnCb,1.89E+08 38,2.85382,39.25927, 14AsnHbb, 14AsnCb,1.79E+08 39,3.04707,38.15261, 13TyrHba, 13TyrCb,4.65E+08 40,2.66131,40.04901, 15AsnHba, 15AsnCb,5.26E+08 41,2.13988,27.46015,None,None,2.93E+08 42,1.60357,27.13546, 2ArgHba, 2ArgCb,5.80E+08 43,1.55737,27.14318,None,None,4.12E+08 44,2.00588,27.46705,None,None,2.55E+08 45,1.75161,30.78039,None,None,6.54E+08 46,1.17223,26.72811, 1IleHg1a, 1IleCg1,7.15E+08 47,1.45213,26.73426, 1IleHg1b, 1IleCg1,8.64E+08 48,2.07002,24.19136,None,None,1.24E+08 49,0.88123,26.71181,None,None,1.68E+08 50,0.89178,21.34501,None,None,2.04E+09 51,0.93159,20.77254,None,None,1.61E+09 52,1.36584,18.21348, 10AlaHb*, 10AlaCb,1.92E+09 53,2.13046,27.79462, 4GluHbb, 4GluCb,2.75E+08 54,2.01335,27.78877, 4GluHba, 4GluCb,2.22E+08 55,2.86185,38.74922, 3AspHbb, 3AspCb,1.66E+08 56,2.7652,42.02369,None,None,6.63E+07 57,1.94435,27.13361,None,None,1.12E+08 58,1.75899,27.12703, 2ArgHbb, 2ArgCb,8.63E+07 59,1.40767,27.41505,None,None,1.39E+08 60,3.32263,28.27695, 17HisHbb, 17HisCb,7.62E+07 61,3.2314,28.3275, 17HisHba, 17HisCb,6.67E+07 62,3.20171,42.02454, 5CysHbb,None,6.48E+07 63,1.87249,30.6896, 12ArgHbb, 12ArgCb,1.70E+08 64,1.67717,30.67583, 12ArgHba, 12ArgCb,8.64E+07 65,3.05711,38.15398, 13TyrHbb, 13TyrCb,4.05E+08 ; 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 . . 12.044 ppm . . . 4.997 . . 30226 1 2 . . H 1 H . . 12.000 ppm . . . 4.994 . . 30226 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30226 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Number,Position F1,Position F2,Assign F1,Assign F2,Volume 1,8.74072,4.29991, 2ArgH, 2ArgHa,1.27E+04 2,8.71232,4.54446, 3AspH, 3AspHa,1.57E+04 3,8.71099,4.29927, 3AspH, 2ArgHa,5.27E+04 4,8.85216,4.17445, 4GluH, 4GluHa,1.21E+04 5,8.49945,4.43038, 5CysH, 5CysHa,1.31E+04 6,8.13678,4.30844, 6CysH, 6CysHa,1.30E+04 7,7.84185,4.45523, 7SerH, 7SerHa,1.66E+04 8,7.85939,4.45492, 8AsnH, 7SerHa,9207.58551 9,7.86371,5.26424, 8AsnH, 8AsnHa,1.42E+04 10,7.81296,4.19549, 10AlaH, 10AlaHa,1.85E+04 11,7.92004,4.27487, 11CysH, 11CysHa,2.90E+04 12,8.4237,3.85528, 12ArgH, 12ArgHa,1.19E+04 13,7.91846,4.24526, 13TyrH, 13TyrHa,2.38E+04 14,7.78742,4.54073, 14AsnH, 14AsnHa,1.52E+04 15,7.6516,5.03887, 15AsnH, 15AsnHa,6964.17037 16,8.69102,4.632, 17HisH, 17HisHa,1.89E+04 17,7.67794,4.17709, 18ValH, 18ValHa,7015.39598 18,7.93992,4.72484, 19CysH, 19CysHa,8576.8823 19,8.74217,1.92135, 2ArgH, 1IleHb,8637.52237 20,8.74256,1.74899, 2ArgH, 2ArgHbb,2.14E+04 21,8.73944,1.58656, 2ArgH, 2ArgHba,5887.22479 22,4.30383,1.75252, 2ArgHa, 2ArgHbb,2.28E+04 23,4.30365,1.57319, 2ArgHa, 2ArgHba,8992.94089 24,4.30544,1.52607, 6CysHa, 12ArgHgb,8634.33363 25,1.74773,1.58709, 2ArgHbb, 2ArgHba,2.53E+04 26,4.30669,8.74394, 2ArgHa, 2ArgH,3.86E+04 27,3.81978,8.74319, 1IleHa, 2ArgH,4.48E+04 28,1.74957,8.74091, 2ArgHbb, 2ArgH,1.60E+04 29,1.5844,8.74108, 2ArgHba, 2ArgH,4081.48753 30,8.71136,2.84465, 3AspH, 3AspHbb,1.67E+04 31,8.71042,2.7857, 3AspH, 3AspHba,1.71E+04 32,4.54055,2.84432, 3AspHa, 3AspHbb,3.16E+04 33,4.54204,2.78282, 3AspHa, 3AspHba,2.28E+04 34,2.85271,2.7132, 14AsnHbb, 14AsnHba,6.98E+04 35,2.85256,2.78927, 3AspHbb, 3AspHba,1.01E+05 36,4.54488,8.71173, 3AspHa, 3AspH,1.24E+04 37,2.85044,8.71219, 3AspHbb, 3AspH,1.32E+04 38,2.83912,8.70465, 3AspHbb, 3AspH,9166.30945 39,2.79157,8.71044, 3AspHba, 3AspH,1.31E+04 40,8.85266,2.43919, 4GluH, 4GluHga,1.03E+04 41,8.85174,2.11723, 4GluH, 4GluHbb,1.30E+04 42,8.8524,2.00557, 4GluH, 4GluHba,1.67E+04 43,8.49922,3.19383, 5CysH, 5CysHbb,3.27E+04 44,8.52456,2.76794, 5CysH, 5CysHba,2331.74389 45,8.4993,2.76362, 5CysH, 5CysHba,2.94E+04 46,4.18137,2.43628, 4GluHa, 4GluHga,1.04E+04 47,4.18423,2.13174, 4GluHa, 4GluHbb,3.45E+04 48,4.18244,2.0091, 4GluHa, 4GluHba,1.50E+04 49,2.45266,2.12159, 4GluHga, 4GluHbb,1.34E+04 50,2.44191,2.00374, 4GluHga, 4GluHba,1.49E+04 51,2.11698,1.99766, 4GluHbb, 4GluHba,1.23E+05 52,4.18185,8.85261, 4GluHa, 4GluH,1.42E+04 53,2.43537,8.85158, 4GluHga, 4GluH,4656.8282 54,2.12517,8.85071, 4GluHbb, 4GluH,9213.44221 55,2.01127,8.85221, 4GluHba, 4GluH,1.06E+04 56,2.4368,4.17576, 4GluHga, 4GluHa,7824.86166 57,2.13212,4.17702, 4GluHbb, 4GluHa,2.95E+04 58,2.00542,4.17638, 4GluHba, 4GluHa,1.47E+04 59,2.12271,2.43614, 4GluHbb, 4GluHga,1.87E+04 60,2.01334,2.4374, 4GluHba, 4GluHga,1.95E+04 61,2.00672,2.12905, 4GluHba, 4GluHbb,1.32E+05 62,4.43572,3.18998, 5CysHa, 5CysHbb,2.45E+04 63,4.43829,2.76774, 5CysHa, 5CysHba,1.69E+04 64,3.1952,2.77064, 5CysHbb, 5CysHba,8.39E+04 65,4.43614,8.49167, 5CysHa, 5CysH,1.68E+04 66,3.20625,8.49125, 5CysHbb, 5CysH,1.81E+04 67,2.76511,8.49329, 5CysHba, 5CysH,1.71E+04 68,3.19895,4.43054, 5CysHbb, 5CysHa,1.34E+04 69,2.77468,4.42803, 5CysHba, 5CysHa,6968.28274 70,2.76715,3.19352, 5CysHba, 5CysHbb,6.98E+04 71,8.1365,3.18638, 6CysH, 6CysHbb,2.41E+04 72,8.13608,2.85275, 6CysH, 6CysHba,2.68E+04 73,4.30719,3.17668, 6CysHa, 6CysHbb,2.47E+04 74,4.30385,2.85394, 6CysHa, 6CysHba,1.75E+04 75,3.17695,2.8512, 6CysHbb, 6CysHba,8.77E+04 76,4.30731,8.13346, 6CysHa, 6CysH,1.12E+04 77,3.19283,8.1341, 6CysHbb, 6CysH,1.38E+04 78,2.85392,8.13285, 6CysHba, 6CysH,1.66E+04 79,2.8602,4.30816, 6CysHba, 6CysHa,1.16E+04 80,3.18656,4.31067, 6CysHbb, 6CysHa,1.66E+04 81,7.84146,3.96429, 7SerH, 7SerHbb,1.61E+04 82,7.84096,3.91579, 7SerH, 7SerHba,1.18E+04 83,4.45888,3.96324, 7SerHa, 7SerHbb,3.35E+04 84,4.45958,3.91514, 7SerHa, 7SerHba,3.28E+04 85,3.96083,3.91751, 7SerHbb, 7SerHba,1.09E+05 86,4.4588,7.83425, 7SerHa, 7SerH,2.23E+04 87,3.96806,7.83392, 7SerHbb, 7SerH,1.22E+04 88,3.92125,7.83126, 7SerHba, 7SerH,1.39E+04 89,3.96692,4.46563, 7SerHbb, 7SerHa,3623.43265 90,3.92161,4.45816, 7SerHba, 7SerHa,4895.25443 91,3.91302,3.96446, 7SerHba, 7SerHbb,1.08E+05 92,7.86297,3.14852, 8AsnH, 8AsnHbb,2.37E+04 93,7.86454,2.80582, 8AsnH, 8AsnHba,2.59E+04 94,5.26975,3.14163, 8AsnHa, 8AsnHbb,8202.87812 95,5.2657,7.84978, 8AsnHa, 8AsnH,3660.586 96,3.15263,7.85438, 8AsnHbb, 8AsnH,2.09E+04 97,2.80575,7.85732, 8AsnHba, 8AsnH,2.25E+04 98,3.15085,5.25959, 8AsnHbb, 8AsnHa,1.79E+04 99,2.80528,5.26433, 8AsnHba, 8AsnHa,1.88E+04 100,3.14643,3.14317, (12Arg/8Asn)(Hdb/Hbb), (8Asn/12Arg)(Hbb/Hdb),1.26E+06 101,2.80654,3.14393, 8AsnHba, 8AsnHbb,7.88E+04 102,7.81289,1.36181, 10AlaH, 10AlaHb*,3.86E+04 103,4.19539,1.36141, 10AlaHa, 10AlaHb*,3.80E+04 104,1.3641,4.19436, 10AlaHb*, 10AlaHa,4.44E+04 105,1.36303,1.36162, 10AlaHb*, 10AlaHb*,1.10E+06 106,8.42443,1.86963, 12ArgH, 12ArgHbb,1.90E+04 107,8.42397,1.67313, 12ArgH, 12ArgHba,1.54E+04 108,8.42462,1.52188, 12ArgH, 12ArgHgb,8040.86831 109,8.42327,1.39028, 12ArgH, 12ArgHga,8168.27725 110,7.25671,3.86394, 12ArgHe, 12ArgHa,2006.55413 111,7.24827,3.14274, 12ArgHe, 12ArgHdb,2.59E+04 112,8.42274,3.14231, 12ArgH, 12ArgHdb,5247.84477 113,7.24856,1.85651, 12ArgHe, 12ArgHbb,6135.09711 114,7.24931,1.6718, 12ArgHe, 12ArgHba,4716.02921 115,7.24971,1.51982, 12ArgHe, 12ArgHgb,6192.02884 116,7.247,1.38778, 12ArgHe, 12ArgHga,6181.25423 117,3.8599,3.14404, 12ArgHa, 12ArgHdb,4707.16239 118,3.86095,1.87029, 12ArgHa, 12ArgHbb,1.85E+04 119,3.86096,1.67124, 12ArgHa, 12ArgHba,1.62E+04 120,3.86096,1.52035, 12ArgHa, 12ArgHgb,1.13E+04 121,3.85987,1.3967, 12ArgHa, 12ArgHga,9501.10469 122,3.14668,1.87185, 12ArgHdb, 12ArgHbb,1.14E+04 123,3.15,1.67374, 12ArgHdb, 12ArgHba,1.31E+04 124,3.14543,1.52964, 12ArgHdb, 12ArgHgb,2.47E+04 125,3.14489,1.39524, 12ArgHdb, 12ArgHga,1.97E+04 126,1.87153,1.67381, 12ArgHbb, 12ArgHba,4.59E+04 127,1.87385,1.52303, 12ArgHbb, 12ArgHgb,1.23E+04 128,1.8734,1.39339, 12ArgHbb, 12ArgHga,8659.87512 129,1.86141,1.38958, 12ArgHbb, 12ArgHga,8761.03223 130,1.67731,1.52379, 12ArgHba, 12ArgHgb,1.56E+04 131,1.67129,1.40006, 12ArgHba, 12ArgHga,1.28E+04 132,1.52263,1.39555, 12ArgHgb, 12ArgHga,5.11E+04 133,3.85989,8.41826, 12ArgHa, 12ArgH,1.34E+04 134,3.14728,8.41936, 12ArgHdb, 12ArgH,5328.90979 135,1.87468,8.41845, 12ArgHbb, 12ArgH,9695.54087 136,1.72732,8.41637, 2ArgHbb, 12ArgH,1132.26764 137,1.67429,8.418, 12ArgHba, 12ArgH,9382.96041 138,1.51843,8.41585, 12ArgHgb, 12ArgH,4027.99715 139,1.40357,8.41584, 12ArgHga, 12ArgH,4033.03612 140,3.14606,3.85947, 12ArgHdb, 12ArgHa,5843.02736 141,1.87537,3.85796, 12ArgHbb, 12ArgHa,1.14E+04 142,1.6799,3.8576, 12ArgHba, 12ArgHa,1.05E+04 143,1.56601,3.89219, (12Arg/2Arg)(Hgb/Hba), (9Pro/7Ser)(Hda/Hba),1262.59404 144,1.52933,3.85315, 12ArgHgb, 12ArgHa,7092.72432 145,1.39494,3.85564, 12ArgHga, 12ArgHa,6236.16372 146,1.87279,3.1431, 12ArgHbb, 12ArgHdb,1.18E+04 147,1.74883,3.14344, 2ArgHbb, 8AsnHbb,1.07E+04 148,1.67883,3.14366, 12ArgHba, 12ArgHdb,1.27E+04 149,1.52835,3.14275, 12ArgHgb, 12ArgHdb,1.90E+04 150,1.39787,3.14252, 12ArgHga, 12ArgHdb,1.74E+04 151,1.67612,1.87014, 12ArgHba, 12ArgHbb,5.01E+04 152,1.52955,1.87058, 12ArgHgb, 12ArgHbb,1.20E+04 153,1.38736,1.86879, 12ArgHga, 12ArgHbb,8044.0347 154,1.52527,1.66953, 12ArgHgb, 12ArgHba,1.45E+04 155,1.39683,1.66819, 12ArgHga, 12ArgHba,1.20E+04 156,1.39929,1.51964, 12ArgHga, 12ArgHgb,4.73E+04 157,7.78613,2.85254, 14AsnH, 14AsnHbb,9910.04761 158,7.78725,2.7112, 14AsnH, 14AsnHba,1.69E+04 159,4.54079,2.86794, 14AsnHa, 14AsnHbb,4.31E+04 160,4.53905,2.7089, 14AsnHa, 14AsnHba,1.55E+04 161,4.53982,7.7814, 14AsnHa, 14AsnH,1.81E+04 162,2.86177,7.78154, 14AsnHbb, 14AsnH,7987.77985 163,2.71088,7.78218, 14AsnHba, 14AsnH,1.12E+04 164,2.87515,4.53846, 14AsnHbb, 14AsnHa,2.28E+04 165,2.72743,4.53989, 14AsnHba, 14AsnHa,1.04E+04 166,2.72322,2.8579, 14AsnHba, 14AsnHbb,5.96E+04 167,7.65064,2.85757, 15AsnH, 15AsnHbb,4578.47156 168,7.65224,2.65287, 15AsnH, 15AsnHba,2.49E+04 169,2.658,7.652, 15AsnHba, 15AsnH,2.39E+04 170,2.68979,7.62244, 14AsnHba, 14AsnHd2b,5678.22459 171,2.65861,5.03863, 15AsnHba, 15AsnHa,2.79E+04 172,7.92174,4.00294, 11CysH, 11CysHbb,1.93E+04 173,7.92294,3.31244, 11CysH, 11CysHba,2.40E+04 174,4.27736,4.00538, 11CysHa, 11CysHbb,9859.47425 175,4.28143,3.31293, 11CysHa, 11CysHba,2.07E+04 176,4.00295,3.31167, 11CysHbb, 11CysHba,3.98E+04 177,4.27757,7.92399, 11CysHa, 11CysH,1.65E+04 178,4.00403,7.92172, 11CysHbb, 11CysH,9331.58783 179,3.305,7.92228, 11CysHba, 11CysH,1.30E+04 180,3.3047,4.27688, 11CysHba, 11CysHa,1.38E+04 181,3.30529,4.00229, 11CysHba, 11CysHbb,4.17E+04 182,7.91874,3.04311, 13TyrH, 13TyrHba,4.95E+04 183,4.28078,3.32162, 11CysHa, 11CysHba,1.97E+04 184,4.2521,3.04386, 13TyrHa, 13TyrHba,3.13E+04 185,4.2513,7.91976, 13TyrHa, 13TyrH,1.40E+04 186,3.04407,7.91988, 13TyrHba, 13TyrH,4.20E+04 187,3.04384,4.24546, 13TyrHba, 13TyrHa,3.42E+04 188,8.68922,3.29158, 17HisH, 17HisHbb,7831.70813 189,8.69055,3.21856, 17HisH, 17HisHba,1.44E+04 190,4.63187,3.28952, 17HisHa, 17HisHbb,1.00E+04 191,4.63328,3.22095, 17HisHa, 17HisHba,8281.40528 192,3.29402,3.21929, 17HisHbb, 17HisHba,9.19E+04 193,4.63423,8.69082, 17HisHa, 17HisH,1.20E+04 194,3.29511,8.69026, 17HisHbb, 17HisH,7251.44207 195,3.21812,8.68982, 17HisHba, 17HisH,9739.31151 196,3.29469,4.63132, 17HisHbb, 17HisHa,1.43E+04 197,3.2198,4.62969, 17HisHba, 17HisHa,9814.89948 198,3.22566,3.2855, 17HisHba, 17HisHbb,9.46E+04 199,7.67909,2.13605, 18ValH, 18ValHb,1.33E+04 200,7.67961,0.91552, 18ValH, 18ValHgb*,2.09E+04 201,4.18079,2.13608, 18ValHa, 18ValHb,3.45E+04 202,4.18549,0.90372, 18ValHa, 18ValHgb*,3.15E+04 203,2.13596,0.90563, 18ValHb, 18ValHgb*,4.07E+04 204,0.92286,0.91723, 18ValHgb*, 18ValHgb*,1.30E+06 205,4.18485,7.67611, 18ValHa, 18ValH,1.04E+04 206,2.14034,7.68179, 18ValHb, 18ValH,1.26E+04 207,0.92397,7.67718, 18ValHgb*, 18ValH,1.73E+04 208,0.88705,7.67178, 18ValHga*, 18ValH,6500.81314 209,7.67443,0.88342, 18ValH, 18ValHga*,1.87E+04 210,4.18511,0.88342, 18ValHa, 18ValHga*,3.15E+04 211,2.13627,0.88342, 18ValHb, 18ValHga*,4.24E+04 212,0.88339,0.88446, 18ValHga*, 18ValHga*,2.60E+06 213,2.12099,4.17504, 18ValHb, 18ValHa,2.52E+04 214,0.9232,4.17681, 18ValHgb*, 18ValHa,1.78E+04 215,0.88434,4.17701, 18ValHga*, 18ValHa,2.18E+04 216,0.9248,2.13539, 18ValHgb*, 18ValHb,3.40E+04 217,0.88648,2.13567, 18ValHga*, 18ValHb,3.36E+04 218,7.93996,3.21338, 19CysH, 19CysHbb,6164.47437 219,7.93802,2.70225, 19CysH, 19CysHba,1.23E+04 220,4.72646,3.21798, 19CysHa, 19CysHbb,2609.77105 221,4.72687,2.707, 19CysHa, 19CysHba,474.05824 222,3.20662,2.70398, 19CysHbb, 19CysHba,6.96E+04 223,4.45963,2.14698, 16HypHa, 16HypHbb,3.91E+04 224,4.45998,1.84318, 16HypHa, 16HypHba,1.72E+04 225,4.27962,3.71836, 16HypHg, 16HypHd2a,2.19E+04 226,4.27928,3.47438, 16HypHg, 16HypHd1,1.27E+04 227,4.28076,2.14998, 16HypHg, 16HypHbb,1.06E+04 228,4.27993,1.83304, 16HypHg, 16HypHba,1.98E+04 229,3.71823,3.47386, 16HypHd2a, 16HypHd1,8.75E+04 230,3.71763,2.15547, 16HypHd2a, 16HypHbb,3541.10861 231,3.72239,1.83183, 16HypHd2a, 16HypHba,5994.69643 232,3.48839,2.15114, 16HypHd1, 16HypHbb,3041.98955 233,3.47279,2.14687, 16HypHd1, 16HypHbb,3264.94629 234,3.48649,1.83055, 16HypHd1, 16HypHba,2766.45576 235,3.47282,1.8331, 16HypHd1, 12ArgHbb,3549.35923 236,2.14975,1.83304, 16HypHbb, 16HypHba,7.01E+04 237,4.07669,3.90999, 9ProHa, 9ProHda,6740.32814 238,4.07685,2.1343, 9ProHa, 9ProHga,3109.2905 239,4.07743,1.998, 9ProHa, 9ProHba,2.01E+04 240,4.0787,1.87161, 9ProHa, 12ArgHbb,4887.32504 241,4.02754,3.90443, 9ProHdb, 9ProHda,7.60E+04 242,4.02707,2.13616, 9ProHdb, 9ProHga,1.06E+04 243,4.02616,1.99998, 9ProHdb, 9ProHba,1.76E+04 244,3.9079,2.1343, 9ProHda, 9ProHga,1.44E+04 245,3.90722,1.99984, 9ProHda, 9ProHba,1.57E+04 246,2.13171,1.99785, 9ProHga, 9ProHba,1.35E+05 247,8.85246,4.54396, 4GluH, 3AspHa,4.36E+04 248,8.49906,4.17481, 5CysH, 4GluHa,1.45E+04 249,8.13615,4.43209, 6CysH, 5CysHa,4467.20145 250,7.65122,4.54143, 15AsnH, 14AsnHa,1.10E+04 251,7.67972,4.62969, 18ValH, 17HisHa,1.13E+04 252,7.91814,1.67199, 11CysH, 12ArgHba,1.18E+04 253,7.81288,1.99679, 10AlaH, 9ProHba,1.42E+04 254,3.81804,1.92112, 1IleHa, 1IleHb,1.16E+04 255,3.81538,1.17435, 1IleHa, 1IleHg1a,1934.75663 256,3.82095,1.4552, 1IleHa, 1IleHg1b,1704.51112 257,3.81934,0.9423, 1IleHa, 1IleHg2*,8052.27596 258,3.82088,0.87259, 1IleHa, 1IleHd1*,1315.20793 259,1.93115,1.4375, 1IleHb, 1IleHg1b,5172.13039 260,1.91863,1.44226, 1IleHb, 1IleHg1b,5657.35342 261,1.92412,1.17622, 1IleHb, 1IleHg1a,4074.12754 262,1.90774,1.16943, 1IleHb, 1IleHg1a,3744.58608 263,1.93435,0.9585, 1IleHb, 1IleHg2*,7029.40249 264,1.91623,0.94181, 1IleHb, 1IleHg2*,8292.15433 265,1.92449,0.87484, 1IleHb, 1IleHd1*,2851.58586 266,1.46413,1.19067, 1IleHg1b, 1IleHg1a,1.03E+04 267,1.44499,1.17359, 1IleHg1b, 1IleHg1a,2.39E+04 268,1.444,0.93588, 1IleHg1b, 1IleHg2*,3703.91336 269,1.43295,0.8784, 1IleHg1b, 1IleHd1*,1.17E+04 270,8.69189,1.83081, 17HisH, 16HypHba,4309.33802 271,8.68871,2.14725, 17HisH, 16HypHbb,4679.87691 272,8.49888,2.11928, 5CysH, 4GluHbb,6616.8869 273,8.49976,2.00153, 5CysH, 4GluHba,5217.22498 274,7.93471,2.13346, 19CysH, 18ValHb,6038.40603 275,7.81356,2.13473, 10AlaH, 9ProHga,6101.89256 276,7.91717,1.52318, (13Tyr/11Cys)H, 12ArgHgb,3676.73003 277,8.85105,2.84184, 4GluH, 3AspHbb,4785.78318 278,8.85219,2.78533, 4GluH, 3AspHba,8667.25755 279,7.81451,2.35829, 10AlaH, 9ProHbb,3444.83065 280,7.92191,1.36247, 11CysH, 10AlaHb*,1.81E+04 281,8.71311,1.74492, 3AspH, 2ArgHbb,9783.04848 282,8.13654,2.76445, 6CysH, 5CysHba,1.56E+04 283,7.74655,2.65301, 14AsnH, 15AsnHba,2.88E+04 284,7.93617,0.90914, 19CysH, 18ValHgb*,6558.98308 285,7.78775,3.04281, 14AsnH, 13TyrHba,1.40E+04 286,8.42348,3.3105, 12ArgH, 11CysHba,6254.62277 287,8.74307,3.82033, 2ArgH, 1IleHa,3.67E+04 288,8.69132,3.72226, 17HisH, 16HypHd2a,4128.80813 289,8.42371,4.00035, 12ArgH, 11CysHbb,1.02E+04 290,8.42341,4.27932, 12ArgH, 11CysHa,1.10E+04 291,8.68741,4.26675, 17HisH, 16HypHg,7377.52477 292,8.6906,4.45554, 17HisH, 16HypHa,2.25E+04 293,7.9375,4.17826, 19CysH, 18ValHa,1.89E+04 294,7.84178,4.31083, 7SerH, 6CysHa,6352.02845 295,7.78661,4.24794, 14AsnH, 13TyrHa,1.15E+04 296,8.13459,4.1738, 6CysH, 4GluHa,2818.30698 297,7.65264,3.47523, 15AsnH, 16HypHd1,5777.036 298,4.07825,1.67306, 9ProHa, 12ArgHba,7572.91432 299,4.0798,1.52239, 9ProHa, 12ArgHgb,1970.20939 300,4.0769,1.40298, 9ProHa, 12ArgHga,2991.82508 301,3.8609,2.65277, 12ArgHa, 15AsnHba,5707.17543 302,3.7201,2.65341, 16HypHd2a, 15AsnHba,8370.99565 303,3.4767,2.65592, 16HypHd1, 15AsnHba,5462.37288 304,2.66152,2.13564, 15AsnHba, 18ValHb,9009.68573 305,3.47941,3.71521, 16HypHd1, 16HypHd2a,7.48E+04 306,2.1521,3.717, 16HypHbb, 16HypHd2a,4397.05544 307,1.83688,3.71728, 16HypHba, 16HypHd2a,5763.62595 308,8.85184,8.49093, 4GluH, 5CysH,1.34E+04 309,8.49936,8.85188, 5CysH, 4GluH,1.66E+04 310,8.4992,8.13445, 5CysH, 6CysH,1.49E+04 311,8.13571,8.49211, 6CysH, 5CysH,1.53E+04 312,7.67979,8.68855, 18ValH, 17HisH,1.17E+04 313,7.68073,7.93905, 18ValH, 19CysH,1.37E+04 314,7.8413,8.13429, 7SerH, 6CysH,1.53E+04 315,7.85833,8.13573, 8AsnH, 6CysH,1.17E+04 316,7.65246,7.78193, 15AsnH, 14AsnH,1.83E+04 317,7.7862,7.65117, 14AsnH, 15AsnH,2.01E+04 318,7.93973,7.67526, 19CysH, 18ValH,1.28E+04 319,8.13621,7.83258, 6CysH, 7SerH,1.67E+04 320,7.81294,8.41816, 10AlaH, 12ArgH,4478.28075 321,7.81307,7.92278, 10AlaH, 11CysH,3.04E+04 322,7.85122,8.41539, 8AsnH, 12ArgH,4208.65779 323,8.71359,8.85074, 3AspH, 4GluH,6888.62318 324,8.85833,8.71899, 4GluH, 3AspH,6240.26553 325,8.69141,7.6784, 17HisH, 18ValH,1.19E+04 326,4.00249,3.1478, 11CysHbb, 12ArgHdb,6290.27423 327,4.19656,3.04313, 10AlaHa, 13TyrHba,9828.89786 328,4.07748,3.14392, 9ProHa, 12ArgHdb,3563.55919 329,2.13441,2.65244, 18ValHb, 15AsnHba,6485.40142 330,3.71874,5.03777, 16HypHd2a, 15AsnHa,1.59E+04 331,3.4756,5.03756, 16HypHd1, 15AsnHa,1.32E+04 332,4.00451,4.26764, 11CysHbb, 11CysHa,5352.65534 333,7.21718,3.1417, 2ArgHe, 2ArgHda,9847.68019 334,7.21802,1.75269, 2ArgHe, 2ArgHbb,3663.55395 335,7.21805,1.58733, 2ArgHe, 2ArgHba,3532.27684 336,3.14451,4.07905, 12ArgHdb, 9ProHa,6125.81839 337,2.36281,4.07724, 9ProHbb, 9ProHa,2.62E+04 338,2.1387,4.07578, 9ProHga, 9ProHa,5408.38673 339,2.00346,4.07632, 9ProHba, 9ProHa,2.13E+04 340,2.36474,3.90072, 9ProHbb, 9ProHda,4095.16908 341,2.13516,3.89999, 9ProHga, 9ProHda,1.47E+04 342,2.00403,3.90306, 9ProHba, 9ProHda,1.75E+04 343,1.84155,2.14641, 16HypHba, 16HypHbb,6.59E+04 344,3.1462,7.24168, 12ArgHdb, 12ArgHe,2.66E+04 345,1.42404,7.25971, 12ArgHga, 12ArgHe,1770.41827 346,1.86403,7.24412, 12ArgHbb, 12ArgHe,3927.21484 347,1.67978,7.24355, 12ArgHba, 12ArgHe,2976.18872 348,1.52445,7.24403, 12ArgHgb, 12ArgHe,4452.17147 349,1.39555,7.24317, 12ArgHga, 12ArgHe,5414.69443 350,1.92027,8.74396, 1IleHb, 2ArgH,6148.14397 351,7.92047,8.41836, 11CysH, 12ArgH,3.90E+04 352,8.42402,7.92164, 12ArgH, 11CysH,3.49E+04 353,4.54243,8.84895, 3AspHa, 4GluH,4.93E+04 354,4.45973,8.68896, 16HypHa, 17HisH,2.94E+04 355,4.17963,8.49068, 4GluHa, 5CysH,1.32E+04 356,4.28343,8.41869, 11CysHa, 12ArgH,1.09E+04 357,4.00682,8.419, 11CysHbb, 12ArgH,6606.77584 358,4.07748,8.42107, 9ProHa, 12ArgH,3480.26042 359,2.84469,8.84853, 3AspHbb, 4GluH,4881.47998 360,2.78918,8.85012, 3AspHba, 4GluH,5877.74551 361,4.53887,7.64633, 14AsnHa, 15AsnH,1.66E+04 362,4.63343,7.67503, 17HisHa, 18ValH,1.35E+04 363,4.30769,7.83594, 6CysHa, 7SerH,8017.26255 364,4.43804,8.13496, 5CysHa, 6CysH,7986.27818 365,4.19604,7.80721, 10AlaHa, 10AlaH,1.51E+04 366,1.36281,7.80749, 10AlaHb*, 10AlaH,2.94E+04 367,4.25244,7.78449, 13TyrHa, 14AsnH,1.33E+04 368,4.2842,7.74197, 11CysHa, 15AsnHd2b,6470.34902 369,4.07856,7.80625, 9ProHa, 10AlaH,4145.16663 370,3.86071,7.92129, 12ArgHa, 11CysH,7133.33472 371,4.17692,8.13324, 4GluHa, 6CysH,3256.05193 372,3.04488,7.7837, 13TyrHba, 14AsnH,1.38E+04 373,4.25192,7.0821, 13TyrHa, 13TyrHd*,1.57E+04 374,1.87249,4.08048, 12ArgHbb, 9ProHa,5164.79735 375,1.67456,4.07668, 12ArgHba, 9ProHa,6636.02386 376,2.65961,3.71864, 15AsnHba, 16HypHd2a,8615.83551 377,2.65906,3.85388, 15AsnHba, 12ArgHa,5260.78078 378,2.65793,3.47813, 15AsnHba, 16HypHd1,6054.74916 379,7.6188,6.9643, 14AsnHd2b, 14AsnHd2a,1.35E+05 380,7.74644,7.24629, 15AsnHd2b, 15AsnHd2a,1.11E+05 381,7.86868,7.17213, 8AsnHd2b, 8AsnHd2a,1.27E+05 382,7.08463,7.08123, 13TyrHd*, 13TyrHd*,6.80E+05 383,7.08334,6.77404, 13TyrHd*, 13TyrHe*,7.51E+04 384,6.77243,6.77312, 13TyrHe*, 13TyrHe*,7.51E+05 385,7.25466,7.73969, 15AsnHd2a, 15AsnHd2b,1.06E+05 386,7.17074,7.86732, 8AsnHd2a, 8AsnHd2b,1.32E+05 387,6.97271,7.61869, 14AsnHd2a, 14AsnHd2b,1.48E+05 388,6.77519,7.08017, 13TyrHe*, 13TyrHd*,9.23E+04 389,8.49807,4.54336, 5CysH, 3AspHa,6238.44381 390,7.0851,4.24669, 13TyrHd*, 13TyrHa,2.10E+04 391,1.6801,7.9201, 12ArgHba, 11CysH,6694.8672 392,2.14971,4.45609, 16HypHbb, 16HypHa,2.56E+04 393,1.84578,4.45603, 16HypHba, 16HypHa,1.37E+04 394,2.15086,4.27213, 16HypHbb, 16HypHg,9574.5407 395,1.8379,4.27443, 16HypHba, 16HypHg,1.52E+04 396,3.71868,4.27019, 16HypHd2a, 16HypHg,1.53E+04 397,3.48065,4.26855, 16HypHd1, 16HypHg,7738.83199 398,4.07796,2.3598, 9ProHa, 9ProHbb,2.77E+04 399,1.75007,4.29765, 2ArgHbb, 2ArgHa,1.45E+04 400,1.59806,4.30485, 2ArgHba, 2ArgHa,5244.28459 401,1.54961,4.30494, 2ArgHba, 2ArgHa,6956.99616 402,1.53734,4.30676, 2ArgHba, 2ArgHa,7171.6752 403,7.08499,3.0426, 13TyrHd*, 13TyrHba,5.88E+04 404,6.77576,3.04082, 13TyrHe*, 13TyrHba,6728.90443 405,7.25415,2.65262, 12ArgHe, 12ArgHda,1.20E+04 406,7.94036,1.89171, 13TyrH, 12ArgHbb,1219.87616 407,7.9201,1.86949, 13TyrH, 12ArgHbb,9054.7448 408,2.138,7.93003, 18ValHb, 19CysH,5790.24665 409,2.00414,7.80733, 9ProHba, 10AlaH,1.07E+04 410,1.8786,7.92299, 12ArgHbb, 11CysH,4853.17529 411,2.65855,0.91539, 15AsnHba, 18ValHgb*,2.02E+04 412,1.9251,3.82076, 1IleHb, 1IleHa,1.07E+04 413,1.7473,3.8156, 2ArgHbb, 1IleHa,2290.54895 414,1.16487,3.81642, 1IleHg1a, 1IleHa,1684.86011 415,0.95279,3.82142, 1IleHg2*, 1IleHa,8458.97889 416,0.87922,3.82347, 1IleHd1*, 1IleHa,5257.62869 417,1.17915,1.4396, 1IleHg1a, 1IleHg1b,2.01E+04 418,2.13016,4.03072, 9ProHga, 9ProHdb,1.18E+04 419,2.00299,4.02948, 9ProHba, 9ProHdb,2.40E+04 420,2.13641,2.3632, 9ProHga, 9ProHbb,2.57E+04 421,2.00436,2.35814, 9ProHba, 9ProHbb,7.88E+04 422,2.36221,2.13333, 9ProHbb, 9ProHga,2.24E+04 423,2.3616,1.99791, 9ProHbb, 9ProHba,7.93E+04 424,4.03146,5.26533, 9ProHdb, 8AsnHa,5.34E+04 425,3.91046,5.26286, 9ProHda, 8AsnHa,4.99E+04 426,0.92349,2.65269, 18ValHgb*, 15AsnHba,1.59E+04 427,0.88302,2.6543, 18ValHga*, 15AsnHba,7404.36841 428,5.26761,3.90247, 8AsnHa, 7SerHba,1.66E+04 429,3.0428,7.0818, 13TyrHba, 13TyrHd*,4.14E+04 430,2.65933,7.24628, 15AsnHba, 15AsnHd2a,1.09E+04 431,1.36506,7.92099, 10AlaHb*, 11CysH,1.33E+04 432,2.35787,7.80863, 9ProHbb, 10AlaH,2902.89696 433,7.08472,7.92082, 13TyrHd*, 13TyrH,8414.61977 434,4.0166,2.80618, (11Cys/9Pro)(Hbb/Hdb), 8AsnHba,7192.80818 435,4.43681,3.31317, 5CysHa, 11CysHba,5262.08585 436,4.43016,4.00064, 5CysHa, 11CysHbb,1.05E+04 437,2.80594,4.01299, (5Cys/8Asn)Hba, 11CysHbb,7103.57632 438,7.92253,7.80487, 11CysH, 10AlaH,3.54E+04 439,7.91839,7.0813, 13TyrH, 13TyrHd*,5207.91779 440,4.0778,7.92343, 9ProHa, 11CysH,2244.57754 441,2.13535,7.81008, 9ProHga, 10AlaH,2961.85121 442,7.91702,3.85804, 13TyrH, 12ArgHa,8363.62464 443,7.91909,3.1455, 11CysH, 8AsnHbb,1.18E+04 444,7.1699,2.80595, 8AsnHd2a, 8AsnHba,6216.46021 445,7.61916,2.71171, 14AsnHd2b, 14AsnHba,9439.94249 446,7.61949,2.85887, 14AsnHd2b, 14AsnHbb,6493.77393 447,6.9728,2.70765, 14AsnHd2a, 14AsnHba,4963.68782 448,8.42401,7.80563, 12ArgH, 10AlaH,3744.85281 449,8.49699,7.8337, 5CysH, 7SerH,1846.04842 450,7.14389,7.73598, 8AsnHd2a, 15AsnHd2b,1.04E+04 451,2.76473,8.13429, 5CysHba, 6CysH,8392.84065 452,2.65819,7.73953, 15AsnHba, 15AsnHd2b,2.76E+04 453,2.71298,7.62078, 14AsnHba, 14AsnHd2b,9909.14551 454,2.86373,7.61774, 14AsnHbb, 14AsnHd2b,6124.50213 455,7.0867,4.54236, 13TyrHd*, 14AsnHa,4225.05016 456,7.74648,0.91149, 15AsnHd2b, 18ValHgb*,3092.25057 457,7.91806,3.05053, 13TyrH, 13TyrHbb,4.95E+04 458,4.28124,1.35883, 11CysHa, 10AlaHb*,5111.87686 459,3.22684,4.72453, 19CysHbb, 19CysHa,1.31E+04 460,2.71201,4.72587, 19CysHba, 19CysHa,8547.30807 461,3.15095,4.00411, 8AsnHbb, 11CysHbb,1.18E+04 462,3.0448,4.20046, 13TyrHba, 10AlaHa,1.33E+04 ; 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 . . 7.511 ppm . . . 3.252 . . 30226 2 2 . . C 13 C . . 79.896 ppm . . . 43.034 . . 30226 2 stop_ save_