data_30225 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30225 _Entry.Title ; NMR SOLUTION STRUCTURE OF ALPHA-CONOTOXIN GID MUTANT A10V ; _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. K. . . 30225 2 A. Leffler A. E. . . 30225 3 H. Zebroski H. A. . . 30225 4 S. Powell S. R. . . 30225 5 A. Kuryatov A. . . . 30225 6 P. Filipenko P. . . . 30225 7 J. Gorson J. . . . 30225 8 A. Heizmann A. . . . 30225 9 S. Lyskov S. . . . 30225 10 A. Nicke A. . . . 30225 11 J. Lindstrom J. . . . 30225 12 B. Rudy B. . . . 30225 13 R. Bonneau R. . . . 30225 14 M. Holford M. . . . 30225 15 S. Poget S. F. . . 30225 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Neurotoxin . 30225 TOXIN . 30225 'neuronal nicotinic acetylcholine receptors' . 30225 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30225 spectral_peak_list 2 30225 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 36 30225 '1H chemical shifts' 114 30225 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' 30225 1 . . 2017-08-31 2017-01-06 original author 'original release' 30225 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30226 'NMR SOLUTION STRUCTURE OF THE ALPHA-CONOTOXIN GID MUTANT V13Y' 30225 PDB 5UG3 'BMRB Entry Tracking System' 30225 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30225 _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. . . 30225 1 2 Alexander Kuryatov A. . . . 30225 1 3 Henry Zebroski H. A. . . 30225 1 4 Susan Powell S. R. . . 30225 1 5 Petr Filipenko P. . . . 30225 1 6 Adel Hussein A. K. . . 30225 1 7 Juliette Gorson J. . . . 30225 1 8 Anna Heizmann A. . . . 30225 1 9 Sergey Lyskov S. . . . 30225 1 10 Richard Tsien R. W. . . 30225 1 11 Sebastien Poget S. F. . . 30225 1 12 Annette Nicke A. . . . 30225 1 13 Jon Lindstrom J. . . . 30225 1 14 Bernardo Rudy B. . . . 30225 1 15 Richard Bonneau R. . . . 30225 1 16 Mande Holford M. . . . 30225 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30225 _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 . . . . . . 30225 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30225 _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 ; IRDECCSNPVCRVNNPHVC ; _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 2177.489 _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 . 30225 1 2 2 ARG . 30225 1 3 3 ASP . 30225 1 4 4 GLU . 30225 1 5 5 CYS . 30225 1 6 6 CYS . 30225 1 7 7 SER . 30225 1 8 8 ASN . 30225 1 9 9 PRO . 30225 1 10 10 VAL . 30225 1 11 11 CYS . 30225 1 12 12 ARG . 30225 1 13 13 VAL . 30225 1 14 14 ASN . 30225 1 15 15 ASN . 30225 1 16 16 HYP . 30225 1 17 17 HIS . 30225 1 18 18 VAL . 30225 1 19 19 CYS . 30225 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 30225 1 . ARG 2 2 30225 1 . ASP 3 3 30225 1 . GLU 4 4 30225 1 . CYS 5 5 30225 1 . CYS 6 6 30225 1 . SER 7 7 30225 1 . ASN 8 8 30225 1 . PRO 9 9 30225 1 . VAL 10 10 30225 1 . CYS 11 11 30225 1 . ARG 12 12 30225 1 . VAL 13 13 30225 1 . ASN 14 14 30225 1 . ASN 15 15 30225 1 . HYP 16 16 30225 1 . HIS 17 17 30225 1 . VAL 18 18 30225 1 . CYS 19 19 30225 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 30225 _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 . . . . . . . . . . . . . 30225 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 30225 _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' . . . . . . . . . . . . . . . . 30225 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 30225 _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 30225 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30225 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 30225 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 30225 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 30225 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 30225 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 30225 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 30225 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 30225 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 . 30225 HYP CA CA CA CA . C . . S 0 . . . 1 no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 30225 HYP C C C C . C . . N 0 . . . 1 no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 30225 HYP O O O O . O . . N 0 . . . 1 no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 30225 HYP CB CB CB CB . C . . N 0 . . . 1 no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 30225 HYP CG CG CG CG . C . . R 0 . . . 1 no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 30225 HYP CD CD CD CD . C . . N 0 . . . 1 no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 30225 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 30225 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 30225 HYP H H H H . H . . N 0 . . . 1 no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 30225 HYP HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 30225 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 30225 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 30225 HYP HG HG HG HG . H . . N 0 . . . 1 no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 30225 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 30225 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 30225 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 30225 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 30225 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 . 30225 HYP 2 . SING N CD no N 2 . 30225 HYP 3 . SING N H no N 3 . 30225 HYP 4 . SING CA C no N 4 . 30225 HYP 5 . SING CA CB no N 5 . 30225 HYP 6 . SING CA HA no N 6 . 30225 HYP 7 . DOUB C O no N 7 . 30225 HYP 8 . SING C OXT no N 8 . 30225 HYP 9 . SING CB CG no N 9 . 30225 HYP 10 . SING CB HB2 no N 10 . 30225 HYP 11 . SING CB HB3 no N 11 . 30225 HYP 12 . SING CG CD no N 12 . 30225 HYP 13 . SING CG OD1 no N 13 . 30225 HYP 14 . SING CG HG no N 14 . 30225 HYP 15 . SING CD HD22 no N 15 . 30225 HYP 16 . SING CD HD23 no N 16 . 30225 HYP 17 . SING OD1 HD1 no N 17 . 30225 HYP 18 . SING OXT HXT no N 18 . 30225 HYP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30225 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM A10V design 5 mutant, 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 'A10V design 5 mutant' none . . 1 $entity_1 . . 1.5 . . mM 0.3 . . . 30225 1 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 30225 1 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30225 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM A10V design 5 mutant, 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 'A10V design 5 mutant' none . . 1 $entity_1 . . 1.5 . . mM 0.3 . . . 30225 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30225 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30225 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 30225 _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 30225 1 pH 3 0.05 pH 30225 1 pressure 1 . atm 30225 1 temperature 380 . K 30225 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30225 _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" . . 30225 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30225 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30225 _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' . . 30225 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30225 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30225 _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 . . 30225 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30225 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30225 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30225 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30225 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30225 _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' . . 30225 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30225 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30225 _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 . . 30225 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30225 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 30225 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30225 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYPLUS _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 30225 _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 Bruker Avance . 700 . . . 30225 1 2 NMR_spectrometer_2 Varian UNITYPLUS . 600 . . . 30225 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 30225 _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 . . . . . . . . . . 2 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30225 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30225 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30225 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30225 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30225 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 30225 _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 C 13 DSS 'methyl carbons' . . . . ppm 0.000 internal direct 0.25144953 . . . . . 30225 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30225 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 30225 _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 protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30225 2 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30225 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 30225 _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 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-1H TOCSY' . . . 30225 1 2 '2D 1H-1H NOESY' . . . 30225 1 3 '2D DQF-COSY' . . . 30225 1 4 '2D 1H-13C HSQC' . . . 30225 1 5 '2D 1H-1H TOCSY' . . . 30225 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 3.865 0.002 . 1 . . 78 . A 1 ILE HA . 30225 1 2 . 1 1 1 1 ILE HB H 1 1.967 0.003 . 1 . . 80 . A 1 ILE HB . 30225 1 3 . 1 1 1 1 ILE HG12 H 1 1.491 0.003 . 2 . . 81 . A 1 ILE HG12 . 30225 1 4 . 1 1 1 1 ILE HG13 H 1 1.220 0.008 . 2 . . 82 . A 1 ILE HG13 . 30225 1 5 . 1 1 1 1 ILE HG21 H 1 0.992 0.004 . 1 . . 83 . A 1 ILE HG21 . 30225 1 6 . 1 1 1 1 ILE HG22 H 1 0.992 0.004 . 1 . . 83 . A 1 ILE HG22 . 30225 1 7 . 1 1 1 1 ILE HG23 H 1 0.992 0.004 . 1 . . 83 . A 1 ILE HG23 . 30225 1 8 . 1 1 1 1 ILE HD11 H 1 0.927 0.003 . 1 . . 84 . A 1 ILE HD11 . 30225 1 9 . 1 1 1 1 ILE HD12 H 1 0.927 0.003 . 1 . . 84 . A 1 ILE HD12 . 30225 1 10 . 1 1 1 1 ILE HD13 H 1 0.927 0.003 . 1 . . 84 . A 1 ILE HD13 . 30225 1 11 . 1 1 1 1 ILE CA C 13 60.240 . . 1 . . 109 . A 1 ILE CA . 30225 1 12 . 1 1 1 1 ILE CB C 13 39.165 . . 1 . . 132 . A 1 ILE CB . 30225 1 13 . 1 1 2 2 ARG H H 1 8.790 0.005 . 1 . . 1 . A 2 ARG H . 30225 1 14 . 1 1 2 2 ARG HA H 1 4.348 0.003 . 1 . . 2 . A 2 ARG HA . 30225 1 15 . 1 1 2 2 ARG HB2 H 1 1.796 0.002 . 2 . . 4 . A 2 ARG HB2 . 30225 1 16 . 1 1 2 2 ARG HB3 H 1 1.626 0.015 . 2 . . 5 . A 2 ARG HB3 . 30225 1 17 . 1 1 2 2 ARG HD2 H 1 3.194 0.004 . 1 . . 3 . A 2 ARG HD2 . 30225 1 18 . 1 1 2 2 ARG HE H 1 7.254 0.002 . 1 . . 7 . A 2 ARG HE . 30225 1 19 . 1 1 2 2 ARG CA C 13 56.274 . . 1 . . 125 . A 2 ARG CA . 30225 1 20 . 1 1 2 2 ARG CB C 13 27.162 0.0 . 1 . . 148 . A 2 ARG CB . 30225 1 21 . 1 1 3 3 ASP H H 1 8.777 0.002 . 1 . . 8 . A 3 ASP H . 30225 1 22 . 1 1 3 3 ASP HA H 1 4.602 0.004 . 1 . . 9 . A 3 ASP HA . 30225 1 23 . 1 1 3 3 ASP HB2 H 1 2.912 0.008 . 2 . . 10 . A 3 ASP HB2 . 30225 1 24 . 1 1 3 3 ASP HB3 H 1 2.849 0.005 . 2 . . 12 . A 3 ASP HB3 . 30225 1 25 . 1 1 3 3 ASP CA C 13 53.283 . . 1 . . 119 . A 3 ASP CA . 30225 1 26 . 1 1 3 3 ASP CB C 13 38.524 0.002 . 1 . . 146 . A 3 ASP CB . 30225 1 27 . 1 1 4 4 GLU H H 1 8.898 0.003 . 1 . . 13 . A 4 GLU H . 30225 1 28 . 1 1 4 4 GLU HA H 1 4.228 0.008 . 1 . . 14 . A 4 GLU HA . 30225 1 29 . 1 1 4 4 GLU HB2 H 1 2.177 0.008 . 2 . . 16 . A 4 GLU HB2 . 30225 1 30 . 1 1 4 4 GLU HB3 H 1 2.050 0.002 . 2 . . 17 . A 4 GLU HB3 . 30225 1 31 . 1 1 4 4 GLU HG2 H 1 2.499 0.004 . 1 . . 15 . A 4 GLU HG2 . 30225 1 32 . 1 1 4 4 GLU CA C 13 57.369 . . 1 . . 115 . A 4 GLU CA . 30225 1 33 . 1 1 4 4 GLU CB C 13 27.767 . . 1 . . 147 . A 4 GLU CB . 30225 1 34 . 1 1 5 5 CYS H H 1 8.507 0.003 . 1 . . 18 . A 5 CYS H . 30225 1 35 . 1 1 5 5 CYS HA H 1 4.465 0.004 . 1 . . 19 . A 5 CYS HA . 30225 1 36 . 1 1 5 5 CYS HB2 H 1 3.296 0.006 . 2 . . 20 . A 5 CYS HB2 . 30225 1 37 . 1 1 5 5 CYS HB3 H 1 2.765 0.006 . 2 . . 21 . A 5 CYS HB3 . 30225 1 38 . 1 1 5 5 CYS CA C 13 58.337 . . 1 . . 128 . A 5 CYS CA . 30225 1 39 . 1 1 6 6 CYS H H 1 8.169 0.001 . 1 . . 22 . A 6 CYS H . 30225 1 40 . 1 1 6 6 CYS HA H 1 4.367 0.006 . 1 . . 23 . A 6 CYS HA . 30225 1 41 . 1 1 6 6 CYS HB2 H 1 3.281 0.008 . 2 . . 24 . A 6 CYS HB2 . 30225 1 42 . 1 1 6 6 CYS HB3 H 1 2.882 0.008 . 2 . . 25 . A 6 CYS HB3 . 30225 1 43 . 1 1 6 6 CYS CA C 13 56.401 . . 1 . . 126 . A 6 CYS CA . 30225 1 44 . 1 1 7 7 SER H H 1 7.851 0.005 . 1 . . 26 . A 7 SER H . 30225 1 45 . 1 1 7 7 SER HA H 1 4.514 0.002 . 1 . . 27 . A 7 SER HA . 30225 1 46 . 1 1 7 7 SER HB2 H 1 4.017 0.004 . 2 . . 28 . A 7 SER HB2 . 30225 1 47 . 1 1 7 7 SER HB3 H 1 3.971 0.002 . 2 . . 29 . A 7 SER HB3 . 30225 1 48 . 1 1 7 7 SER CA C 13 58.772 . . 1 . . 112 . A 7 SER CA . 30225 1 49 . 1 1 7 7 SER CB C 13 63.652 0.001 . 1 . . 108 . A 7 SER CB . 30225 1 50 . 1 1 8 8 ASN H H 1 7.967 0.003 . 1 . . 30 . A 8 ASN H . 30225 1 51 . 1 1 8 8 ASN HA H 1 5.303 0.002 . 1 . . 31 . A 8 ASN HA . 30225 1 52 . 1 1 8 8 ASN HB2 H 1 3.209 0.003 . 2 . . 32 . A 8 ASN HB2 . 30225 1 53 . 1 1 8 8 ASN HB3 H 1 2.884 0.008 . 2 . . 33 . A 8 ASN HB3 . 30225 1 54 . 1 1 8 8 ASN HD21 H 1 8.029 0.001 . 1 . . 98 . A 8 ASN HD21 . 30225 1 55 . 1 1 8 8 ASN HD22 H 1 7.263 0.003 . 1 . . 99 . A 8 ASN HD22 . 30225 1 56 . 1 1 8 8 ASN CA C 13 49.948 . . 1 . . 106 . A 8 ASN CA . 30225 1 57 . 1 1 8 8 ASN CB C 13 40.776 0.003 . 1 . . 134 . A 8 ASN CB . 30225 1 58 . 1 1 9 9 PRO HA H 1 4.131 0.003 . 1 . . 85 . A 9 PRO HA . 30225 1 59 . 1 1 9 9 PRO HB2 H 1 2.398 0.002 . 2 . . 89 . A 9 PRO HB2 . 30225 1 60 . 1 1 9 9 PRO HB3 H 1 2.067 0.015 . 2 . . 90 . A 9 PRO HB3 . 30225 1 61 . 1 1 9 9 PRO HG2 H 1 2.147 0.002 . 1 . . 91 . A 9 PRO HG2 . 30225 1 62 . 1 1 9 9 PRO HD2 H 1 4.042 0.002 . 2 . . 87 . A 9 PRO HD2 . 30225 1 63 . 1 1 9 9 PRO HD3 H 1 3.956 0.003 . 2 . . 88 . A 9 PRO HD3 . 30225 1 64 . 1 1 9 9 PRO CA C 13 65.808 . . 1 . . 111 . A 9 PRO CA . 30225 1 65 . 1 1 9 9 PRO CB C 13 32.635 0.019 . 1 . . 135 . A 9 PRO CB . 30225 1 66 . 1 1 9 9 PRO CD C 13 51.098 0.001 . 1 . . 123 . A 9 PRO CD . 30225 1 67 . 1 1 10 10 VAL H H 1 7.491 0.001 . 1 . . 65 . A 10 VAL H . 30225 1 68 . 1 1 10 10 VAL HA H 1 3.746 0.001 . 1 . . 66 . A 10 VAL HA . 30225 1 69 . 1 1 10 10 VAL HB H 1 2.046 0.002 . 1 . . 67 . A 10 VAL HB . 30225 1 70 . 1 1 10 10 VAL HG11 H 1 0.998 0.002 . 2 . . 68 . A 10 VAL HG11 . 30225 1 71 . 1 1 10 10 VAL HG12 H 1 0.998 0.002 . 2 . . 68 . A 10 VAL HG12 . 30225 1 72 . 1 1 10 10 VAL HG13 H 1 0.998 0.002 . 2 . . 68 . A 10 VAL HG13 . 30225 1 73 . 1 1 10 10 VAL HG21 H 1 0.884 0.002 . 2 . . 69 . A 10 VAL HG21 . 30225 1 74 . 1 1 10 10 VAL HG22 H 1 0.884 0.002 . 2 . . 69 . A 10 VAL HG22 . 30225 1 75 . 1 1 10 10 VAL HG23 H 1 0.884 0.002 . 2 . . 69 . A 10 VAL HG23 . 30225 1 76 . 1 1 10 10 VAL CA C 13 65.304 . . 1 . . 107 . A 10 VAL CA . 30225 1 77 . 1 1 10 10 VAL CB C 13 32.126 . . 1 . . 141 . A 10 VAL CB . 30225 1 78 . 1 1 11 11 CYS H H 1 7.662 0.001 . 1 . . 39 . A 11 CYS H . 30225 1 79 . 1 1 11 11 CYS HA H 1 4.204 0.004 . 1 . . 40 . A 11 CYS HA . 30225 1 80 . 1 1 11 11 CYS HB2 H 1 4.133 0.004 . 2 . . 41 . A 11 CYS HB2 . 30225 1 81 . 1 1 11 11 CYS HB3 H 1 3.307 0.003 . 2 . . 42 . A 11 CYS HB3 . 30225 1 82 . 1 1 11 11 CYS CA C 13 60.735 . . 1 . . 116 . A 11 CYS CA . 30225 1 83 . 1 1 12 12 ARG H H 1 8.528 0.004 . 1 . . 43 . A 12 ARG H . 30225 1 84 . 1 1 12 12 ARG HA H 1 3.950 0.003 . 1 . . 44 . A 12 ARG HA . 30225 1 85 . 1 1 12 12 ARG HB2 H 1 1.728 0.003 . 2 . . 48 . A 12 ARG HB2 . 30225 1 86 . 1 1 12 12 ARG HB3 H 1 1.600 0.003 . 2 . . 49 . A 12 ARG HB3 . 30225 1 87 . 1 1 12 12 ARG HG2 H 1 2.020 0.005 . 2 . . 46 . A 12 ARG HG2 . 30225 1 88 . 1 1 12 12 ARG HG3 H 1 1.855 0.004 . 2 . . 47 . A 12 ARG HG3 . 30225 1 89 . 1 1 12 12 ARG HD2 H 1 3.278 0.007 . 1 . . 45 . A 12 ARG HD2 . 30225 1 90 . 1 1 12 12 ARG HE H 1 7.372 0.008 . 1 . . 51 . A 12 ARG HE . 30225 1 91 . 1 1 12 12 ARG CA C 13 59.628 . . 1 . . 124 . A 12 ARG CA . 30225 1 92 . 1 1 12 12 ARG CB C 13 27.604 0.018 . 1 . . 130 . A 12 ARG CB . 30225 1 93 . 1 1 13 13 VAL H H 1 7.397 0.004 . 1 . . 52 . A 13 VAL H . 30225 1 94 . 1 1 13 13 VAL HA H 1 3.881 0.002 . 1 . . 53 . A 13 VAL HA . 30225 1 95 . 1 1 13 13 VAL HB H 1 2.166 0.003 . 1 . . 54 . A 13 VAL HB . 30225 1 96 . 1 1 13 13 VAL HG11 H 1 1.065 0.003 . 2 . . 55 . A 13 VAL HG11 . 30225 1 97 . 1 1 13 13 VAL HG12 H 1 1.065 0.003 . 2 . . 55 . A 13 VAL HG12 . 30225 1 98 . 1 1 13 13 VAL HG13 H 1 1.065 0.003 . 2 . . 55 . A 13 VAL HG13 . 30225 1 99 . 1 1 13 13 VAL HG21 H 1 0.977 0.006 . 2 . . 56 . A 13 VAL HG21 . 30225 1 100 . 1 1 13 13 VAL HG22 H 1 0.977 0.006 . 2 . . 56 . A 13 VAL HG22 . 30225 1 101 . 1 1 13 13 VAL HG23 H 1 0.977 0.006 . 2 . . 56 . A 13 VAL HG23 . 30225 1 102 . 1 1 13 13 VAL CA C 13 64.522 . . 1 . . 110 . A 13 VAL CA . 30225 1 103 . 1 1 13 13 VAL CB C 13 31.912 . . 1 . . 140 . A 13 VAL CB . 30225 1 104 . 1 1 14 14 ASN H H 1 7.617 0.009 . 1 . . 57 . A 14 ASN H . 30225 1 105 . 1 1 14 14 ASN HA H 1 4.731 0.003 . 1 . . 58 . A 14 ASN HA . 30225 1 106 . 1 1 14 14 ASN HB2 H 1 2.909 0.009 . 2 . . 59 . A 14 ASN HB2 . 30225 1 107 . 1 1 14 14 ASN HB3 H 1 2.779 0.007 . 2 . . 60 . A 14 ASN HB3 . 30225 1 108 . 1 1 14 14 ASN HD21 H 1 7.697 0.002 . 1 . . 103 . A 14 ASN HD21 . 30225 1 109 . 1 1 14 14 ASN HD22 H 1 7.080 0.002 . 1 . . 105 . A 14 ASN HD22 . 30225 1 110 . 1 1 14 14 ASN CA C 13 54.032 . . 1 . . 118 . A 14 ASN CA . 30225 1 111 . 1 1 14 14 ASN CB C 13 39.428 0.003 . 1 . . 143 . A 14 ASN CB . 30225 1 112 . 1 1 15 15 ASN H H 1 7.636 0.004 . 1 . . 61 . A 15 ASN H . 30225 1 113 . 1 1 15 15 ASN HA H 1 5.148 0.01 . 1 . . 62 . A 15 ASN HA . 30225 1 114 . 1 1 15 15 ASN HB2 H 1 2.770 0.005 . 2 . . 63 . A 15 ASN HB2 . 30225 1 115 . 1 1 15 15 ASN HB3 H 1 2.687 0.005 . 2 . . 64 . A 15 ASN HB3 . 30225 1 116 . 1 1 15 15 ASN HD21 H 1 7.831 0.004 . 1 . . 100 . A 15 ASN HD21 . 30225 1 117 . 1 1 15 15 ASN HD22 H 1 7.393 0.003 . 1 . . 102 . A 15 ASN HD22 . 30225 1 118 . 1 1 15 15 ASN CA C 13 51.589 . . 1 . . 117 . A 15 ASN CA . 30225 1 119 . 1 1 15 15 ASN CB C 13 40.356 0.006 . 1 . . 142 . A 15 ASN CB . 30225 1 120 . 1 1 16 16 HYP CA C 13 63.045 . . 1 . . 113 . A 16 HYP CA . 30225 1 121 . 1 1 16 16 HYP CB C 13 39.066 0.002 . 1 . . 131 . A 16 HYP CB . 30225 1 122 . 1 1 16 16 HYP CD C 13 56.625 0.003 . 1 . . 127 . A 16 HYP CD . 30225 1 123 . 1 1 16 16 HYP HA H 1 4.528 0.004 . 1 . . 92 . A 16 HYP HA . 30225 1 124 . 1 1 16 16 HYP HB2 H 1 2.215 0.005 . 2 . . 96 . A 16 HYP HB2 . 30225 1 125 . 1 1 16 16 HYP HB3 H 1 1.906 0.003 . 2 . . 97 . A 16 HYP HB3 . 30225 1 126 . 1 1 16 16 HYP HD1 H 1 3.800 0.004 . 1 . . 94 . A 16 HYP HD1 . 30225 1 127 . 1 1 16 16 HYP HD22 H 1 3.523 0.004 . 1 . . 95 . A 16 HYP HD22 . 30225 1 128 . 1 1 16 16 HYP HG H 1 4.332 0.005 . 1 . . 93 . A 16 HYP HG . 30225 1 129 . 1 1 17 17 HIS H H 1 8.796 0.004 . 1 . . 70 . A 17 HIS H . 30225 1 130 . 1 1 17 17 HIS HA H 1 4.686 0.003 . 1 . . 71 . A 17 HIS HA . 30225 1 131 . 1 1 17 17 HIS HB2 H 1 3.389 0.002 . 2 . . 72 . A 17 HIS HB2 . 30225 1 132 . 1 1 17 17 HIS HB3 H 1 3.323 0.006 . 2 . . 73 . A 17 HIS HB3 . 30225 1 133 . 1 1 17 17 HIS CA C 13 56.221 . . 1 . . 122 . A 17 HIS CA . 30225 1 134 . 1 1 17 17 HIS CB C 13 28.058 0.001 . 1 . . 129 . A 17 HIS CB . 30225 1 135 . 1 1 18 18 VAL H H 1 7.630 0.003 . 1 . . 34 . A 18 VAL H . 30225 1 136 . 1 1 18 18 VAL HA H 1 4.232 0.005 . 1 . . 35 . A 18 VAL HA . 30225 1 137 . 1 1 18 18 VAL HB H 1 2.193 0.003 . 1 . . 36 . A 18 VAL HB . 30225 1 138 . 1 1 18 18 VAL HG11 H 1 0.974 0.005 . 2 . . 37 . A 18 VAL HG11 . 30225 1 139 . 1 1 18 18 VAL HG12 H 1 0.974 0.005 . 2 . . 37 . A 18 VAL HG12 . 30225 1 140 . 1 1 18 18 VAL HG13 H 1 0.974 0.005 . 2 . . 37 . A 18 VAL HG13 . 30225 1 141 . 1 1 18 18 VAL HG21 H 1 0.931 0.003 . 2 . . 38 . A 18 VAL HG21 . 30225 1 142 . 1 1 18 18 VAL HG22 H 1 0.931 0.003 . 2 . . 38 . A 18 VAL HG22 . 30225 1 143 . 1 1 18 18 VAL HG23 H 1 0.931 0.003 . 2 . . 38 . A 18 VAL HG23 . 30225 1 144 . 1 1 18 18 VAL CA C 13 62.988 . . 1 . . 114 . A 18 VAL CA . 30225 1 145 . 1 1 18 18 VAL CB C 13 32.786 . . 1 . . 139 . A 18 VAL CB . 30225 1 146 . 1 1 19 19 CYS H H 1 7.932 0.002 . 1 . . 74 . A 19 CYS H . 30225 1 147 . 1 1 19 19 CYS HA H 1 4.839 0.001 . 1 . . 75 . A 19 CYS HA . 30225 1 148 . 1 1 19 19 CYS HB2 H 1 3.273 0.006 . 2 . . 76 . A 19 CYS HB2 . 30225 1 149 . 1 1 19 19 CYS HB3 H 1 2.764 0.005 . 2 . . 77 . A 19 CYS HB3 . 30225 1 150 . 1 1 19 19 CYS CA C 13 53.722 . . 1 . . 121 . A 19 CYS CA . 30225 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 30225 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_4 _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 1,5.29909,49.94829, 8AsnHa, 8AsnCa 2,5.17197,51.58932, 15AsnHa, 15AsnCa 3,4.51884,58.77216, 7SerHa, 7SerCa 4,4.31494,71.71796,None,None 5,3.74577,65.30414, 10ValHa, 10ValCa 6,3.87605,64.52209, 13ValHa, 13ValCa 7,3.96302,63.65353, 7SerHba, 7SerCb 8,4.00762,63.65061, 7SerHbb, 7SerCb 9,3.86653,60.23985, 1IleHa, 1IleCa 10,4.12733,65.8082, 9ProHa, 9ProCa 11,4.21825,62.98809, 18ValHa, 18ValCa 12,4.52217,63.04456, 16HypHa, 16HypCa 13,4.24293,57.36938, 4GluHa, 4GluCa 14,4.20397,60.73532, 11CysHa, 11CysCa 15,3.96237,59.62812, 12ArgHa, 12ArgCa 16,4.90571,53.72211,None, 19CysCa 17,4.73389,54.03152, 14AsnHa, 14AsnCa 18,4.61834,53.28286, 3AspHa, 3AspCa 19,4.67766,56.22104, 17HisHa, 17HisCa 20,3.95313,51.09973, 9ProHda, 9ProCd 21,4.04294,51.09707, 9ProHdb, 9ProCd 22,4.34569,56.27368, 2ArgHa, 2ArgCa 23,4.38691,56.4013, 6CysHa, 6CysCa 24,3.79838,56.62786, 16HypHd1, 16HypCd 25,3.50796,56.62158, 16HypHd2a, 16HypCd 26,3.8463,58.07204,None,None 27,3.71525,61.96862,None,None 28,4.4613,58.33669, 5CysHa, 5CysCa 29,3.27488,43.63967,None,None 30,2.88586,38.52576, 3AspHbb, 3AspCb 31,3.32781,28.05899, 17HisHba, 17HisCb 32,3.38837,28.0571, 17HisHbb, 17HisCb 33,3.21361,40.779, 8AsnHbb, 8AsnCb 34,1.60302,27.16179,None,None 35,1.72176,27.62236, 12ArgHbb, 12ArgCb 36,1.59565,27.58616, 12ArgHba, 12ArgCb 37,1.49799,26.76918,None,None 38,2.7747,39.4241, 14AsnHba, 14AsnCb 39,2.22635,39.06358, 16HypHbb, 16HypCb 40,1.91725,39.06757, 16HypHba, 16HypCb 41,1.97105,39.16521, 1IleHb, 1IleCb 42,2.19668,32.78595, 18ValHb, 18ValCb 43,1.30701,32.65196,None,None 44,2.86697,40.77269, 8AsnHba, 8AsnCb 45,2.39712,32.65365, 9ProHbb, 9ProCb 46,2.02638,32.61587, 9ProHba, 9ProCb 47,4.14384,41.85221, 11CysHbb,None 48,3.30828,37.256,None,None 49,2.86331,37.258,None,None 50,2.17029,31.91152, 13ValHb, 13ValCb 51,2.04684,32.12606, 10ValHb, 10ValCb 52,2.02195,30.74346, 12ArgHgb,None 53,1.86118,30.7444, 12ArgHga,None 54,3.30582,40.21628,None,None 55,2.67196,40.36276, 15AsnHba, 15AsnCb 56,2.69844,40.3498, 15AsnHba, 15AsnCb 57,2.77027,40.22361,None,None 58,2.90984,39.43104, 14AsnHbb, 14AsnCb 59,1.63803,27.16202, 2ArgHba, 2ArgCb 60,2.86313,38.52197, 3AspHba, 3AspCb 61,2.18688,27.76692, 4GluHbb, 4GluCb 62,2.04196,27.76692, 4GluHba, 4GluCb 63,1.79698,27.1624, 2ArgHbb, 2ArgCb 64,-4.28E-05,79.9928,None,None ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . aliased 12.044 ppm . . . 5.028 . . 30225 1 2 . . H 1 H . aliased 12.000 ppm . . . 5.028 . . 30225 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 30225 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_3 _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-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 1,1,8.79342,4.34924, 2ArgH, 2ArgHa,1.39E+06 2,2,8.79133,3.19845, 2ArgH, 2ArgHda,4.40E+04 3,3,8.78851,1.79612, 2ArgH, 2ArgHbb,1.01E+06 4,4,8.79115,1.62948, 2ArgH, 2ArgHba,2.81E+05 5,5,4.3472,1.79984, 2ArgHa, 2ArgHbb,9.62E+05 6,6,4.35325,1.60701, 2ArgHa, 2ArgHba,5.26E+05 7,7,1.79247,1.64449, 2ArgHbb, 2ArgHba,8.91E+05 8,8,4.3482,8.7787, 2ArgHa, 2ArgH,2.59E+06 9,9,3.1899,8.79266, 2ArgHda, 2ArgH,9.32E+04 10,10,1.79561,8.78758, 2ArgHbb, 2ArgH,6.92E+05 11,11,1.64331,8.79009, 2ArgHba, 2ArgH,1.95E+05 12,12,1.60472,8.78409, 2ArgHba, 2ArgH,2.01E+05 13,13,1.79635,3.1963, 2ArgHbb, 2ArgHda,4.48E+05 14,14,1.64402,3.19805, 2ArgHba, 2ArgHda,5.25E+05 15,15,1.60491,3.19732, 2ArgHba, 2ArgHda,4.76E+05 16,16,1.64882,1.79359, 2ArgHba, 2ArgHbb,1.15E+06 17,17,1.60454,1.79509, 2ArgHba, 2ArgHbb,1.29E+06 18,18,7.25642,3.19848, 2ArgHe, 2ArgHda,5.01E+05 19,19,7.25469,1.79402, 2ArgHe, 2ArgHbb,1.17E+05 20,20,7.25096,1.62455, 2ArgHe, 2ArgHba,1.45E+05 21,21,1.79858,4.35013, 2ArgHbb, 2ArgHa,6.39E+05 22,22,8.77538,4.60287, 3AspH, 3AspHa,5.03E+05 23,23,8.77534,2.91643, 3AspH, 3AspHbb,7.08E+05 24,24,8.77478,2.84639, 3AspH, 3AspHba,6.83E+05 25,25,4.59896,2.91771, 3AspHa, 3AspHbb,7.92E+05 26,26,4.59779,2.84374, 3AspHa, 3AspHba,1.02E+06 27,27,2.92057,2.77818, 14AsnHbb, 14AsnHba,2.02E+06 28,28,2.9136,2.84704, 3AspHbb, 3AspHba,4.10E+06 29,29,4.59902,8.77648, 3AspHa, 3AspH,4.22E+05 30,30,2.91094,8.77817, 3AspHbb, 3AspH,4.89E+05 31,31,2.854,8.77744, 3AspHba, 3AspH,4.79E+05 32,32,2.91219,4.6018, 3AspHbb, 3AspHa,6.95E+05 33,33,2.855,4.60315, 3AspHba, 3AspHa,7.75E+05 34,34,2.85511,2.91715, 3AspHba, 3AspHbb,6.87E+06 35,35,8.89995,4.232, 4GluH, 4GluHa,4.90E+05 36,36,8.90063,2.49843, 4GluH, 4GluHga,3.80E+05 37,37,8.90006,2.17458, 4GluH, 4GluHbb,4.64E+05 38,38,8.89991,2.05047, 4GluH, 4GluHba,6.94E+05 39,39,4.23061,2.49617, 4GluHa, 4GluHga,4.31E+05 40,40,4.2328,2.19088, 4GluHa, 4GluHbb,1.49E+06 41,41,4.23011,2.04974, 4GluHa, 4GluHba,6.20E+05 42,42,2.50575,2.17932, 4GluHga, 4GluHbb,3.99E+05 43,43,2.50058,2.05311, 4GluHga, 4GluHba,3.57E+05 44,44,2.17456,2.05302, 4GluHbb, 4GluHba,3.43E+06 45,45,4.22983,8.8967, 4GluHa, 4GluH,5.48E+05 46,46,2.50261,8.89997, 4GluHga, 4GluH,1.89E+05 47,47,2.17036,8.89689, 4GluHbb, 4GluH,3.48E+05 48,48,2.05158,8.89702, 4GluHba, 4GluH,4.49E+05 49,49,2.50556,4.23275, 4GluHga, 4GluHa,2.09E+05 50,50,2.19158,4.23175, 4GluHbb, 4GluHa,1.07E+06 51,51,2.05049,4.23094, 4GluHba, 4GluHa,5.20E+05 52,52,2.17219,2.49078, 4GluHbb, 4GluHga,8.49E+05 53,53,2.05178,2.49687, 4GluHba, 4GluHga,8.08E+05 54,54,2.05105,2.16921, 4GluHba, 4GluHbb,4.11E+06 55,55,8.50803,4.46818, 5CysH, 5CysHa,5.66E+05 56,56,8.50806,3.30016, 5CysH, 5CysHbb,1.36E+06 57,57,8.50755,2.762, 5CysH, 5CysHba,1.05E+06 58,58,4.47565,3.30238, 5CysHa, 5CysHbb,2.38E+05 59,59,4.46998,2.76156, 5CysHa, 5CysHba,4.98E+05 60,60,3.28708,2.76446, 5CysHbb, 5CysHba,5.08E+06 61,61,4.46121,8.50479, 5CysHa, 5CysH,6.06E+05 62,62,3.2991,8.51034, 5CysHbb, 5CysH,1.13E+06 63,63,2.75666,8.50149, 5CysHba, 5CysH,6.29E+05 64,64,3.30279,4.46638, 5CysHbb, 5CysHa,8.97E+05 65,65,2.76051,4.46697, 5CysHba, 5CysHa,3.16E+05 66,66,2.76496,3.28834, 5CysHba, 5CysHbb,5.94E+06 67,67,8.16986,4.36785, 6CysH, 6CysHa,4.14E+05 68,68,8.1696,3.28758, 6CysH, 6CysHbb,7.88E+05 69,69,8.16948,2.8775, 6CysH, 6CysHba,9.19E+05 70,70,4.36792,3.27425, 6CysHa, 6CysHbb,7.13E+05 71,71,4.36101,2.87849, 6CysHa, 6CysHba,6.26E+05 72,72,3.26769,2.87792, 6CysHbb, 6CysHba,3.15E+06 73,73,4.36733,8.16932, 6CysHa, 6CysH,4.64E+05 74,74,3.28755,8.16904, 6CysHbb, 6CysH,5.38E+05 75,75,2.87629,8.16905, 6CysHba, 6CysH,5.48E+05 76,76,3.28209,4.37194, 6CysHbb, 6CysHa,6.16E+05 77,77,2.87661,4.36828, 6CysHba, 6CysHa,2.50E+05 78,78,2.87676,3.27882, 6CysHba, 6CysHbb,3.85E+06 79,79,7.84934,4.51323, 7SerH, 7SerHa,4.00E+05 80,80,7.84948,4.01816, 7SerH, 7SerHbb,4.80E+05 81,81,7.8507,3.97251, 7SerH, 7SerHba,5.42E+05 82,82,4.51584,7.85541, 7SerHa, 7SerH,5.21E+05 83,83,4.01289,7.85354, 7SerHbb, 7SerH,3.83E+05 84,84,3.97159,7.8534, 7SerHba, 7SerH,3.41E+05 85,85,4.51279,4.01796, 7SerHa, 7SerHbb,1.11E+06 86,86,4.51392,3.97298, 7SerHa, 7SerHba,1.59E+06 87,87,4.01235,4.51379, 7SerHbb, 7SerHa,4.25E+05 88,88,3.97127,4.51372, 7SerHba, 7SerHa,6.08E+05 89,89,4.01549,3.97392, 7SerHbb, 7SerHba,6.79E+06 90,90,3.97001,4.01977, 7SerHba, 7SerHbb,7.25E+06 91,91,7.96852,5.30493, 8AsnH, 8AsnHa,3.65E+05 92,92,7.96947,3.20878, 8AsnH, 8AsnHbb,6.06E+05 93,93,7.96967,2.88317, 8AsnH, 8AsnHba,5.19E+05 94,94,5.30117,3.20842, 8AsnHa, 8AsnHbb,2.56E+05 95,95,5.30313,2.88435, 8AsnHa, 8AsnHba,4.43E+05 96,96,3.20866,2.87959, 8AsnHbb, 8AsnHba,2.60E+06 97,97,5.30298,7.96538, 8AsnHa, 8AsnH,1.90E+05 98,98,3.20834,7.96188, 8AsnHbb, 8AsnH,4.76E+05 99,99,2.87388,7.95966, 8AsnHba, 8AsnH,4.64E+05 100,100,3.20834,5.30313, 8AsnHbb, 8AsnHa,4.12E+05 101,101,2.87451,5.3002, 8AsnHba, 8AsnHa,7.39E+05 102,102,2.8742,3.20653, 8AsnHba, 8AsnHbb,2.96E+06 103,103,7.62777,4.23132, 18ValH, 18ValHa,4.57E+05 104,104,7.62666,2.19375, 18ValH, 18ValHb,8.09E+05 105,105,7.6278,0.97369, 18ValH, 18ValHgb*,1.07E+06 106,106,7.62993,0.93428, 18ValH, 18ValHga*,2.83E+05 107,107,4.23355,0.96778, 18ValHa, 18ValHgb*,1.21E+06 108,108,4.23447,0.92912, 18ValHa, 18ValHga*,9.26E+05 109,109,4.23416,2.19408, 18ValHa, 18ValHb,1.49E+06 110,110,2.18946,0.97011, 18ValHb, 18ValHgb*,1.64E+06 111,111,2.19108,0.92849, 18ValHb, 18ValHga*,9.62E+05 112,112,0.97637,0.97584, 18ValHgb*, 18ValHgb*,1.38E+08 113,113,0.929,0.92831, 18ValHga*, 18ValHga*,1.23E+08 114,114,4.23419,7.62975, 18ValHa, 18ValH,5.24E+05 115,115,2.19329,7.62942, 18ValHb, 18ValH,5.88E+05 116,116,0.97406,7.63049, 18ValHgb*, 18ValH,8.62E+05 117,117,0.93343,7.62939, 18ValHga*, 18ValH,2.76E+05 118,118,2.18044,4.23253, 18ValHb, 18ValHa,1.00E+06 119,119,0.97531,4.23113, 18ValHgb*, 18ValHa,7.42E+05 120,120,0.93429,4.23225, 18ValHga*, 18ValHa,8.83E+05 121,121,0.97725,2.18935, 18ValHgb*, 18ValHb,1.93E+06 122,122,0.93508,2.19386, 18ValHga*, 18ValHb,1.51E+06 123,123,7.66255,4.2068, 11CysH, 11CysHa,6.74E+05 124,124,7.66344,4.13455, 11CysH, 11CysHbb,7.07E+05 125,125,7.66313,3.30731, 11CysH, 11CysHba,9.65E+05 126,126,4.19939,3.30843, 11CysHa, 11CysHba,1.08E+06 127,127,4.19956,4.13563, 11CysHa, 11CysHbb,1.33E+06 128,128,4.12816,3.30547, 11CysHbb, 11CysHba,1.35E+06 129,129,4.19916,7.65937, 11CysHa, 11CysH,5.16E+05 130,130,4.12808,7.66026, 11CysHbb, 11CysH,4.83E+05 131,131,3.30386,7.66344, 11CysHba, 11CysH,8.67E+05 132,132,4.12836,4.20588, 11CysHbb, 11CysHa,1.21E+06 133,133,3.30556,4.20606, 11CysHba, 11CysHa,1.55E+06 134,134,8.53028,3.95039, 12ArgH, 12ArgHa,5.26E+05 135,135,8.52651,3.29679, 12ArgH, 12ArgHda,5.61E+05 136,136,8.53051,2.02149, 12ArgH, 12ArgHgb,8.48E+05 137,137,8.53028,1.85678, 12ArgH, 12ArgHga,6.55E+05 138,138,8.5299,1.72942, 12ArgH, 12ArgHbb,3.26E+05 139,139,8.53008,1.60141, 12ArgH, 12ArgHba,2.46E+05 140,140,3.95092,3.26986, 12ArgHa, 12ArgHda,2.79E+04 141,141,3.95193,2.02581, 12ArgHa, 12ArgHgb,1.22E+06 142,142,3.95028,1.85751, 12ArgHa, 12ArgHga,6.01E+05 143,143,3.94971,1.72841, 12ArgHa, 12ArgHbb,4.53E+05 144,144,3.95096,1.60308, 12ArgHa, 12ArgHba,3.88E+05 145,145,3.27874,2.01866, 12ArgHda, 12ArgHgb,5.90E+05 146,146,3.27646,1.85593, 12ArgHda, 12ArgHga,6.16E+05 147,147,3.27603,1.72896, 12ArgHda, 12ArgHbb,1.02E+06 148,148,3.27628,1.60169, 12ArgHda, 12ArgHba,9.99E+05 149,149,2.01579,1.85725, 12ArgHgb, 12ArgHga,1.85E+06 150,150,2.01309,1.73068, 12ArgHgb, 12ArgHbb,3.90E+05 151,151,2.00933,1.60408, 12ArgHgb, 12ArgHba,2.77E+05 152,152,1.85023,1.73057, 12ArgHga, 12ArgHbb,6.88E+05 153,153,1.84134,1.60233, 12ArgHga, 12ArgHba,5.10E+05 154,154,1.72673,1.60266, 12ArgHbb, 12ArgHba,1.96E+06 155,155,1.59835,1.72839, 12ArgHba, 12ArgHbb,2.32E+06 156,156,1.73027,1.84968, 12ArgHbb, 12ArgHga,1.06E+06 157,157,1.59877,1.85556, 12ArgHba, 12ArgHga,7.90E+05 158,158,1.85141,2.01907, 12ArgHga, 12ArgHgb,2.04E+06 159,159,1.7323,2.01846, 12ArgHbb, 12ArgHgb,6.48E+05 160,160,1.59804,2.01842, 12ArgHba, 12ArgHgb,4.27E+05 161,161,2.01672,3.27686, 12ArgHgb, 12ArgHda,5.67E+05 162,162,1.85023,3.27595, 12ArgHga, 12ArgHda,5.75E+05 163,163,1.72841,3.2763, 12ArgHbb, 12ArgHda,9.18E+05 164,164,1.59789,3.27565, 12ArgHba, 12ArgHda,9.38E+05 165,165,2.02216,3.9519, 12ArgHgb, 12ArgHa,7.61E+05 166,166,1.85174,3.95063, 12ArgHga, 12ArgHa,3.66E+05 167,167,1.72954,3.95098, 12ArgHbb, 12ArgHa,3.08E+05 168,168,1.59607,3.95029, 12ArgHba, 12ArgHa,2.87E+05 169,169,2.02567,4.13513, (9Pro/12Arg)(Hba/Hgb), 9ProHa,6.85E+05 170,170,3.19364,7.25467, 2ArgHda, 2ArgHe,4.82E+05 171,171,1.79521,7.25593, 2ArgHbb, 2ArgHe,8.24E+04 172,172,1.60892,7.24894, 2ArgHba, 2ArgHe,1.16E+05 173,173,7.36648,3.27505, 12ArgHe, 12ArgHda,9.44E+05 174,174,7.36783,2.02063, 12ArgHe, 12ArgHgb,1.64E+05 175,175,7.36728,1.85739, 12ArgHe, 12ArgHga,1.91E+05 176,176,7.36689,1.72698, 12ArgHe, 12ArgHbb,2.26E+05 177,177,7.36779,1.60307, 12ArgHe, 12ArgHba,2.37E+05 178,178,3.27774,7.37076, 12ArgHda, 12ArgHe,9.94E+05 179,179,1.72964,7.37441, 12ArgHbb, 12ArgHe,2.14E+05 180,180,1.59697,7.37279, 12ArgHba, 12ArgHe,2.31E+05 181,181,7.39994,3.88104, 13ValH, 13ValHa,5.17E+05 182,182,7.40122,2.17157, 13ValH, 13ValHb,1.02E+06 183,183,7.39873,0.9764, 13ValH, 13ValHga*,4.61E+05 184,184,7.40122,1.06793, 13ValH, 13ValHgb*,8.04E+05 185,185,3.88251,2.1659, 13ValHa, 13ValHb,1.21E+06 186,186,3.88263,1.06502, 13ValHa, 13ValHgb*,8.41E+05 187,187,3.86989,0.98602, 1IleHa, 1IleHg2*,1.00E+06 188,188,3.88203,0.97551, 13ValHa, 13ValHga*,9.95E+05 189,189,2.15908,1.06691, 13ValHb, 13ValHgb*,6.62E+05 190,190,2.15908,0.97313, 13ValHb, 13ValHga*,1.18E+06 191,191,1.06036,1.06463, 13ValHgb*, 13ValHgb*,4.39E+07 192,192,0.9658,0.9765, 13ValHga*, 13ValHga*,9.17E+07 193,193,3.88238,7.39726, 13ValHa, 13ValH,8.05E+05 194,194,2.16436,7.39743, 13ValHb, 13ValH,7.68E+05 195,195,1.06102,7.39743, 13ValHgb*, 13ValH,7.00E+05 196,196,0.98171,7.39436, 13ValHga*, 13ValH,3.13E+05 197,197,2.16459,3.88087, 13ValHb, 13ValHa,7.53E+05 198,198,1.0616,3.8799, 13ValHgb*, 13ValHa,6.70E+05 199,199,0.98171,3.8818, 13ValHga*, 13ValHa,8.12E+05 200,200,1.06358,2.16763, 13ValHgb*, 13ValHb,8.93E+05 201,201,0.98646,2.16686, 13ValHga*, 13ValHb,1.70E+06 202,202,0.98143,1.06878, 13ValHga*, 13ValHgb*,2.69E+06 203,203,7.60907,4.73397, 14AsnH, 14AsnHa,4.35E+05 204,204,7.61847,2.90691, 14AsnH, 14AsnHbb,4.01E+05 205,205,7.61397,2.78084, 14AsnH, 14AsnHba,6.17E+05 206,206,4.72908,2.91039, 14AsnHa, 14AsnHbb,5.42E+05 207,207,4.73019,2.79041, 14AsnHa, 14AsnHba,1.90E+05 208,208,2.9375,2.84913, 3AspHbb, 3AspHba,1.65E+06 209,209,4.73315,7.62452, 14AsnHa, 14AsnH,3.66E+05 210,210,2.91448,7.62982, 14AsnHbb, 14AsnH,3.05E+05 211,211,2.75806,7.60896, 14AsnHba, 14AsnH,4.81E+05 212,212,2.90815,4.73118, 14AsnHbb, 14AsnHa,6.10E+05 213,213,2.77947,2.91335, 14AsnHba, 14AsnHbb,3.65E+06 214,214,7.64183,5.15318, 15AsnH, 15AsnHa,4.46E+05 215,215,7.64113,2.77849, 15AsnH, 15AsnHbb,4.63E+05 216,216,7.639,2.6901, 15AsnH, 15AsnHba,1.08E+06 217,217,2.76737,7.63221, 15AsnHbb, 15AsnH,5.47E+05 218,218,2.68119,7.63341, 15AsnHba, 15AsnH,6.00E+05 219,219,2.68209,5.14967, 15AsnHba, 15AsnHa,6.92E+05 220,220,7.48988,3.74674, 10ValH, 10ValHa,5.80E+05 221,221,7.49173,2.04657, 10ValH, 10ValHb,1.68E+06 222,222,7.49123,0.99775, 10ValH, 10ValHgb*,1.07E+06 223,223,7.49092,0.88096, 10ValH, 10ValHga*,2.62E+05 224,224,3.74585,7.48969, 10ValHa, 10ValH,5.83E+05 225,225,2.04476,7.49019, 10ValHb, 10ValH,1.09E+06 226,226,1.00068,7.48998, 10ValHgb*, 10ValH,9.93E+05 227,227,0.8864,7.48779, 10ValHga*, 10ValH,1.77E+05 228,228,3.74562,2.04727, 10ValHa, 10ValHb,6.06E+05 229,229,3.74493,0.99679, 10ValHa, 10ValHgb*,1.34E+06 230,230,3.74542,0.883, 10ValHa, 10ValHga*,8.09E+05 231,231,2.04431,0.99781, 10ValHb, 10ValHgb*,1.14E+06 232,232,2.0452,0.88459, 10ValHb, 10ValHga*,9.73E+05 233,233,0.99397,0.9968, 10ValHgb*, 10ValHgb*,1.45E+08 234,234,1.00337,0.87995, 10ValHgb*, 10ValHga*,3.93E+05 235,235,0.88422,0.88236, 10ValHga*, 10ValHga*,4.20E+07 236,236,2.04641,3.74476, 10ValHb, 10ValHa,4.50E+05 237,237,0.99919,3.74581, 10ValHgb*, 10ValHa,1.10E+06 238,238,0.88455,3.74726, 10ValHga*, 10ValHa,7.39E+05 239,239,1.00138,2.04391, 10ValHgb*, 10ValHb,1.84E+06 240,240,0.88678,2.04847, 10ValHga*, 10ValHb,1.46E+06 241,241,0.88495,0.99663, 10ValHga*, 10ValHgb*,2.46E+06 242,242,8.79429,4.68805, 17HisH, 17HisHa,7.71E+05 243,243,8.79358,3.38919, 17HisH, 17HisHbb,3.34E+05 244,244,8.79174,3.31966, 17HisH, 17HisHba,5.04E+05 245,245,4.68608,3.3899, 17HisHa, 17HisHbb,4.47E+05 246,246,4.68482,3.34462, 17HisHa, 17HisHba,1380.40283 247,247,3.39439,3.31763, 17HisHbb, 17HisHba,2.91E+06 248,248,4.68612,8.80072, 17HisHa, 17HisH,4.88E+05 249,249,3.3857,8.7998, 17HisHbb, 17HisH,2.39E+05 250,250,3.32395,8.79704, 17HisHba, 17HisH,3.43E+05 251,251,3.39057,4.69131, 17HisHbb, 17HisHa,4.41E+05 252,252,3.32124,4.68455, 17HisHba, 17HisHa,4.06E+05 253,253,3.32632,3.38685, 17HisHba, 17HisHbb,4.06E+06 254,254,7.92945,4.83807, 19CysH, 19CysHa,3.15E+05 255,255,7.93061,3.27442, 19CysH, 19CysHbb,2.30E+05 256,256,7.92999,2.76589, 19CysH, 19CysHba,4.67E+05 257,257,3.26312,2.76694, 19CysHbb, 19CysHba,3.27E+06 258,258,3.27719,7.93453, 19CysHbb, 19CysH,3.40E+05 259,259,2.77708,7.93276, 19CysHba, 19CysH,4.08E+05 260,260,3.86355,1.9689, 1IleHa, 1IleHb,5.23E+05 261,261,3.86304,1.4892, 1IleHa, 1IleHg1b,7.16E+04 262,262,3.86445,1.22215, 1IleHa, 1IleHg1a,7.56E+04 263,263,1.96395,1.22725, 1IleHb, 1IleHg1a,1.27E+05 264,264,3.86533,0.9291, 1IleHa, 1IleHd1*,1.42E+05 265,265,1.96554,0.99698, 1IleHb, 1IleHg2*,3.10E+05 266,266,1.96945,0.92558, 1IleHb, 1IleHd1*,7.83E+04 267,267,1.20542,0.93044, 1IleHg1a, 1IleHd1*,2.76E+04 268,268,0.92393,0.92375, 1IleHd1*, 1IleHd1*,1.23E+08 269,269,1.96608,3.86199, 1IleHb, 1IleHa,4.38E+05 270,270,1.4827,3.86165, 1IleHg1b, 1IleHa,6.82E+04 271,271,1.21883,3.86615, 1IleHg1a, 1IleHa,9.95E+04 272,272,0.98996,3.8609, 1IleHg2*, 1IleHa,8.27E+05 273,273,1.49212,1.96845, 1IleHg1b, 1IleHb,2.19E+05 274,274,1.2273,1.96223, 1IleHg1a, 1IleHb,1.63E+05 275,275,0.99477,1.96589, 1IleHg2*, 1IleHb,8.46E+05 276,276,0.92703,1.96141, 1IleHd1*, 1IleHb,3.04E+05 277,277,1.49147,1.22541, 1IleHg1b, 1IleHg1a,1.02E+06 278,278,1.21624,1.48905, 1IleHg1a, 1IleHg1b,9.52E+05 279,279,8.89917,8.50389, 4GluH, 5CysH,4.70E+05 280,280,8.89897,8.17075, 4GluH, 6CysH,2.99E+04 281,281,8.80163,7.9368, 17HisH, 19CysH,3.30E+04 282,282,8.79332,7.62957, 17HisH, 18ValH,5.26E+05 283,283,8.50788,8.1691, 5CysH, 6CysH,5.06E+05 284,284,8.50945,7.84685, 5CysH, 7SerH,5.69E+04 285,285,8.89792,8.78006, 4GluH, 3AspH,4.22E+05 286,286,8.52924,7.96162, 12ArgH, 8AsnH,5.86E+04 287,287,8.52968,7.66181, 12ArgH, 11CysH,7.06E+05 288,288,8.53041,7.4897, 12ArgH, 10ValH,1.01E+05 289,289,8.53027,7.3969, 12ArgH, 13ValH,5.11E+05 290,290,8.17041,7.85242, 6CysH, 7SerH,5.34E+05 291,291,7.96939,7.8539, 8AsnH, 7SerH,7.47E+05 292,292,7.92998,7.6292, 19CysH, 18ValH,6.78E+05 293,293,7.66276,7.49008, 11CysH, 10ValH,1.07E+06 294,294,8.16855,8.50463, 6CysH, 5CysH,5.41E+05 295,295,8.16959,8.89677, 6CysH, 4GluH,6.63E+04 296,296,7.84915,8.16907, 7SerH, 6CysH,5.16E+05 297,297,7.84904,7.96212, 7SerH, 8AsnH,9.28E+05 298,298,7.8497,8.49982, 7SerH, 5CysH,8.87E+04 299,299,7.96472,8.52524, 8AsnH, 12ArgH,1.11E+05 300,300,7.62886,7.93264, 18ValH, 19CysH,7.15E+05 301,301,7.968,8.16665, 8AsnH, 6CysH,1.10E+05 302,302,7.4902,7.66284, 10ValH, 11CysH,9.21E+05 303,303,8.5064,8.89703, 5CysH, 4GluH,5.81E+05 304,304,7.49389,5.30427, 10ValH, 8AsnHa,1.12E+05 305,305,5.30211,4.04319, 8AsnHa, 9ProHdb,1.52E+06 306,306,4.134,4.04567, 9ProHa, 9ProHdb,1.42E+05 307,307,4.12831,2.39876, 9ProHa, 9ProHbb,1.19E+06 308,308,4.12932,2.03185, (9Pro/11Cys)(Ha/Hbb), 12ArgHgb,9.04E+05 309,309,4.12854,2.14602, 9ProHa, 9ProHga,1.62E+05 310,310,4.12774,3.95433, 9ProHa, 9ProHda,1.85E+05 311,311,4.03776,3.95258, 9ProHdb, 9ProHda,3.91E+06 312,312,4.04142,2.39923, 9ProHdb, 9ProHbb,1.58E+05 313,313,4.04055,2.14828, 9ProHdb, 9ProHga,4.62E+05 314,314,4.13191,2.07578, 9ProHa, 9ProHba,5.79E+05 315,315,4.04191,2.06802, 9ProHdb, 9ProHba,5.99E+05 316,316,3.95999,2.39672, 9ProHda, 9ProHbb,1.30E+05 317,317,3.95471,2.14995, 9ProHda, 9ProHga,6.75E+05 318,318,3.95618,2.0729, 9ProHda, 9ProHba,6.91E+05 319,319,2.39762,2.14739, 9ProHbb, 9ProHga,3.92E+05 320,320,2.39762,2.06662, 9ProHbb, 9ProHba,1.44E+06 321,321,2.1386,2.07055, 9ProHga, 9ProHba,2.72E+06 322,322,3.30464,4.13432, 11CysHba, 11CysHbb,2.13E+06 323,323,2.39743,4.13503, 9ProHbb, 9ProHa,1.02E+06 324,324,2.14502,4.13461, 9ProHga, 9ProHa,1.78E+05 325,325,2.07375,4.13563, 9ProHba, 9ProHa,3.67E+05 326,326,2.07877,4.04445, 9ProHba, 9ProHdb,4.41E+05 327,327,2.14764,4.04482, 9ProHga, 9ProHdb,4.65E+05 328,328,2.39042,4.04214, 9ProHbb, 9ProHdb,9.53E+04 329,329,3.95997,4.04044, 9ProHda, 9ProHdb,6.82E+06 330,330,2.39596,3.9546, 9ProHbb, 9ProHda,1.14E+05 331,331,2.14781,3.95407, 9ProHga, 9ProHda,6.51E+05 332,332,2.07542,3.95335, 9ProHba, 9ProHda,4.18E+05 333,333,2.14799,2.40116, 9ProHga, 9ProHbb,6.92E+05 334,334,2.06957,2.40108, 9ProHba, 9ProHbb,8.95E+05 335,335,2.07689,2.14717, 9ProHba, 9ProHga,3.24E+06 336,336,4.52883,3.52283, 16HypHa, 16HypHd2a,8.36E+04 337,337,4.52834,2.21846, 16HypHa, 16HypHbb,1.74E+06 338,338,4.52799,1.90661, 16HypHa, 16HypHba,8.56E+05 339,339,4.33449,3.80432, 16HypHg, 16HypHd1,7.20E+05 340,340,4.3338,3.52458, 16HypHg, 16HypHd2a,5.17E+05 341,341,4.33417,2.21677, 16HypHg, 16HypHbb,4.72E+05 342,342,4.33438,1.90469, 16HypHg, 16HypHba,8.17E+05 343,343,3.79752,3.52438, 16HypHd1, 16HypHd2a,3.56E+06 344,344,3.79923,2.21658, 16HypHd1, 16HypHbb,1.26E+05 345,345,3.79685,1.90577, 16HypHd1, 16HypHba,2.48E+05 346,346,3.52821,2.218, 16HypHd2a, 16HypHbb,1.74E+05 347,347,3.5278,1.90529, 16HypHd2a, 16HypHba,1.52E+05 348,348,2.2175,1.90593, 16HypHbb, 16HypHba,2.90E+06 349,349,1.90467,2.21689, 16HypHba, 16HypHbb,2.85E+06 350,350,1.91221,3.52475, 16HypHba, 16HypHd2a,1.11E+05 351,351,2.21698,3.52525, 16HypHbb, 16HypHd2a,1.82E+05 352,352,1.89781,3.80331, 16HypHba, 16HypHd1,2.19E+05 353,353,2.21695,3.80477, 16HypHbb, 16HypHd1,1.27E+05 354,354,3.52769,3.8046, 16HypHd2a, 16HypHd1,2.78E+06 355,355,3.797,4.32776, 16HypHd1, 16HypHg,4.24E+05 356,356,3.5196,4.32476, 16HypHd2a, 16HypHg,1.75E+05 357,357,2.21689,4.33061, 16HypHbb, 16HypHg,2.93E+05 358,358,1.90061,4.33536, 16HypHba, 16HypHg,5.45E+05 359,359,8.9003,4.60252, 4GluH, 3AspHa,1.59E+06 360,360,8.89451,4.34817, 4GluH, 2ArgHa,4.15E+04 361,361,8.79385,4.5306, 17HisH, 16HypHa,8.68E+05 362,362,8.50844,4.60273, 5CysH, 3AspHa,1.63E+05 363,363,8.16785,4.60547, 6CysH, 3AspHa,8.84E+04 364,364,8.50783,4.23161, 5CysH, 4GluHa,6.63E+05 365,365,8.53038,4.13403, 12ArgH, 11CysHbb,4.85E+05 366,366,8.52981,4.20702, 12ArgH, 11CysHa,3.36E+05 367,367,7.93045,4.23242, 19CysH, 18ValHa,4.78E+05 368,368,7.96868,4.5132, 8AsnH, 7SerHa,2.03E+05 369,369,7.96967,4.02143, 8AsnH, 7SerHbb,1.42E+05 370,370,7.97014,3.97014, 8AsnH, 7SerHba,1.50E+05 371,371,8.79082,3.8629, 2ArgH, 1IleHa,1.46E+06 372,372,7.40064,2.01965, 13ValH, 12ArgHgb,2.78E+05 373,373,7.40072,1.85801, 13ValH, 12ArgHga,4.09E+05 374,374,7.39931,1.72992, 12ArgHe, 12ArgHbb,1.21E+05 375,375,7.39659,1.59815, 13ValH, 12ArgHba,1.45E+05 376,376,7.66287,2.04737, 11CysH, 10ValHb,8.13E+05 377,377,7.49003,2.15104, 10ValH, 9ProHga,2.52E+05 378,378,7.92766,2.19592, 19CysH, 18ValHb,2.47E+05 379,379,8.79373,2.21214, 17HisH, 16HypHbb,2.11E+05 380,380,8.79287,1.97177, 2ArgH, 1IleHb,3.32E+05 381,381,8.79784,1.9057, 17HisH, 16HypHba,1.94E+05 382,382,7.9308,0.97098, 19CysH, 18ValHgb*,2.52E+05 383,383,7.83042,0.97357, 15AsnHd2b, 18ValHgb*,1.04E+05 384,384,7.93213,8.79603, 19CysH, 17HisH,5.41E+04 385,385,7.62936,8.79801, 18ValH, 17HisH,5.02E+05 386,386,7.6624,8.52734, 11CysH, 12ArgH,7.29E+05 387,387,7.48743,8.52536, 10ValH, 12ArgH,7.83E+04 388,388,7.39893,8.5278, 13ValH, 12ArgH,4.22E+05 389,389,8.79981,5.15106, 17HisH, 15AsnHa,6.58E+04 390,390,7.4905,3.95372, 10ValH, 9ProHda,2.88E+05 391,391,7.49033,4.04322, 10ValH, 9ProHdb,7.64E+04 392,392,7.4923,4.13603, 10ValH, 11CysHbb,1.53E+05 393,393,4.47009,3.21258, 5CysHa, 8AsnHbb,1.81E+05 394,394,4.13125,1.85589, 9ProHa, 12ArgHga,4.14E+05 395,395,4.12903,1.72838, 9ProHa, 12ArgHbb,1.37E+05 396,396,4.12904,1.60374, 9ProHa, 12ArgHba,1.42E+05 397,397,3.74655,2.16407, 10ValHa, 13ValHb,1.97E+05 398,398,3.52297,2.6892, 16HypHd2a, 15AsnHba,1.14E+05 399,399,3.79673,2.68888, 16HypHd1, 15AsnHba,1.36E+05 400,400,3.94995,2.69471, 12ArgHa, 15AsnHba,1.69E+05 401,401,4.36843,2.01657, 6CysHa, 12ArgHgb,4.03E+05 402,402,2.19365,2.68595, 18ValHb, 15AsnHba,3.88E+05 403,403,2.68126,2.19802, 15AsnHba, 18ValHb,2.13E+05 404,404,1.96791,1.49516, 1IleHb, 1IleHg1b,1.86E+05 405,405,4.36838,3.9486, 6CysHa, 12ArgHa,9.23E+04 406,406,7.66331,3.20831, 11CysH, 8AsnHbb,2.86E+05 407,407,7.84859,3.27679, 7SerH, 12ArgHda,1.35E+05 408,408,7.66168,3.74704, 11CysH, 10ValHa,2.19E+05 409,409,7.39993,3.74754, 13ValH, 10ValHa,1.03E+05 410,410,7.61265,3.8816, 14AsnH, 13ValHa,2.52E+05 411,411,8.7773,4.34763, 3AspH, 2ArgHa,2.34E+06 412,412,7.6324,3.523, 15AsnH, 16HypHd2a,2.17E+05 413,413,7.40086,3.94999, 13ValH, 12ArgHa,2.14E+05 414,414,8.7896,3.79882, 17HisH, 16HypHd1,7.95E+04 415,415,8.90106,2.91519, 4GluH, 3AspHbb,2.45E+05 416,416,8.89955,2.84478, 4GluH, 3AspHba,3.26E+05 417,417,8.16931,2.76105, 6CysH, (5Cys/19Cys)Hba,5.60E+05 418,418,8.02834,2.88245, 8AsnHd2b, 8AsnHba,4.82E+05 419,419,2.85061,8.89463, 3AspHba, 4GluH,2.39E+05 420,420,2.91128,8.89882, 3AspHbb, 4GluH,1.79E+05 421,421,3.86578,8.79686, 1IleHa, 2ArgH,1.81E+06 422,422,4.59805,8.89686, 3AspHa, 4GluH,1.78E+06 423,423,4.52859,8.79836, 16HypHa, 17HisH,9.78E+05 424,424,4.46404,8.8981, 5CysHa, 4GluH,9.55E+04 425,425,4.22968,8.50582, 4GluHa, 5CysH,5.11E+05 426,426,1.85549,4.13592, 12ArgHga, 9ProHa,4.42E+05 427,427,1.72798,4.13588, 12ArgHbb, 11CysHbb,2.05E+05 428,428,1.59722,4.13614, 12ArgHba, 9ProHa,2.37E+05 429,429,2.01588,4.36951, 12ArgHgb, 6CysHa,3.27E+05 430,430,2.16264,3.7467, 13ValHb, 10ValHa,1.59E+05 431,431,1.05985,3.74578, 13ValHgb*, 10ValHa,3.35E+05 432,432,4.19784,3.21189, 11CysHa, 8AsnHbb,1.34E+05 433,433,4.12857,3.21244, 11CysHbb, 8AsnHbb,2.40E+05 434,434,8.7879,3.52531, 17HisH, 16HypHd2a,5.84E+04 435,435,8.51026,2.04842, 5CysH, 4GluHba,3.47E+05 436,436,8.50807,2.17919, 5CysH, 4GluHbb,2.44E+05 437,437,8.50939,2.50337, 5CysH, 4GluHga,9.59E+04 438,438,8.50587,2.90778, (5Cys/12Arg)H, 8AsnHba,1.49E+05 439,439,8.16715,4.46936, 6CysH, 5CysHa,1.42E+05 440,440,8.02862,3.20815, 8AsnHd2b, 8AsnHbb,2.75E+05 441,441,8.02585,7.25988, 8AsnHd2b, 8AsnHd2a,4.25E+06 442,442,8.02944,5.30337, 8AsnHd2b, 8AsnHa,1.41E+05 443,443,8.02898,3.31047, 8AsnHd2b, 11CysHba,2.50E+04 444,444,7.63228,4.53251, (15Asn/18Val)H, 16HypHa,1.14E+05 445,445,7.63068,4.683, 18ValH, 17HisHa,3.69E+05 446,446,7.82973,7.39321, 15AsnHd2b, 15AsnHd2a,3.81E+06 447,447,7.82997,2.69223, 15AsnHd2b, 15AsnHba,9.16E+05 448,448,7.82939,2.77287, 15AsnHd2b, 15AsnHbb,2.64E+05 449,449,7.85178,2.88687, 7SerH, 8AsnHba,3.19E+05 450,450,7.69657,7.08143, 14AsnHd2b, 14AsnHd2a,5.30E+06 451,451,7.82887,7.63542, 15AsnHd2b, 18ValH,3.43E+05 452,452,7.49189,2.39894, 10ValH, 9ProHbb,1.22E+05 453,453,3.19035,1.79595, 2ArgHda, 2ArgHbb,5.71E+05 454,454,3.19076,1.62892, 2ArgHda, 2ArgHba,7.84E+05 455,455,8.789,0.99503, (2Arg/17His)H, (18Val/1Ile)(Hgb*/Hg2*),1.93E+05 456,456,3.74585,1.06489, 10ValHa, 13ValHgb*,3.75E+05 457,457,3.94692,0.9788, 12ArgHa, 13ValHga*,3.29E+05 458,458,7.38831,7.83288, 15AsnHd2a, 15AsnHd2b,3.68E+06 459,459,7.26582,8.02819, 8AsnHd2a, 8AsnHd2b,4.69E+06 460,460,7.07929,7.69884, 14AsnHd2a, 14AsnHd2b,5.50E+06 461,461,7.07999,2.90096, 14AsnHd2a, 14AsnHbb,1.53E+05 462,462,7.07713,2.77513, 14AsnHd2a, 14AsnHba,2.43E+05 463,463,7.39151,2.77674, (13Val/15Asn)H, (15Asn/14Asn)Hb*,2.28E+05 464,464,7.39075,2.6914, 15AsnHd2a, 15AsnHba,3.59E+05 465,465,8.53241,2.87845, 12ArgH, 8AsnHba,1.15E+05 466,466,7.39008,2.89794, (13Val/12Arg)H, {*}Hb*,1.50E+05 467,467,4.20532,2.77666, 11CysHa, 5CysHba,2.15E+05 468,468,4.20185,2.8984, (11Cys/4Glu)Ha, {*}Hb*,1.56E+05 469,469,5.30211,3.95839, 8AsnHa, 9ProHda,1.09E+06 470,470,4.04192,5.30343, 9ProHdb, 8AsnHa,1.50E+06 471,471,3.95692,5.30388, 9ProHda, 8AsnHa,1.41E+06 472,472,3.79748,5.14978, 16HypHd1, 15AsnHa,9.99E+05 473,473,3.51551,5.15024, 16HypHd2a, 15AsnHa,6.29E+05 474,474,3.27556,4.83936, 19CysHbb, 19CysHa,7.50E+05 475,475,2.91347,5.12525, 14AsnHbb, 15AsnHa,1.56E+05 476,476,2.21765,4.53029, 16HypHbb, 16HypHa,1.06E+06 477,477,1.90534,4.53018, 16HypHba, 16HypHa,5.45E+05 478,478,2.75687,1.72125, {*}Hb*, 12ArgHbb,9.16E+04 479,479,2.76608,1.60092, {*}Hb*, 12ArgHba,7.73E+04 480,480,2.68247,0.97235, 15AsnHba, 18ValHgb*,5.41E+05 481,481,4.12848,2.88569, 9ProHa, 8AsnHba,1.34E+05 482,482,7.66227,0.8821, 11CysH, 10ValHga*,2.19E+05 483,483,7.69451,0.88522, 14AsnHd2b, 10ValHga*,2.58E+05 484,484,7.6132,1.06574, 14AsnH, 13ValHgb*,1.39E+05 485,485,7.69634,1.06266, 14AsnHd2b, 13ValHgb*,5.81E+04 486,486,7.83468,5.14948, 15AsnHd2b, 15AsnHa,7.90E+04 487,487,4.12784,8.52663, 9ProHa, 12ArgH,3.46E+05 488,488,3.79528,8.79976, 16HypHd1, 17HisH,8.30E+04 489,489,2.21524,8.79625, 16HypHbb, 17HisH,1.31E+05 490,490,1.97028,8.79542, 1IleHb, 2ArgH,2.84E+05 491,491,1.91162,8.79755, 16HypHba, 17HisH,1.09E+05 492,492,1.59555,8.52499, 12ArgHba, 12ArgH,1.57E+05 493,493,1.72723,8.52807, 12ArgHbb, 12ArgH,1.93E+05 494,494,1.85103,8.52706, 12ArgHga, 12ArgH,3.57E+05 495,495,2.01686,8.52706, 12ArgHgb, 12ArgH,4.75E+05 496,496,2.19325,7.93354, 18ValHb, 19CysH,2.21E+05 497,497,2.17838,8.51466, 4GluHbb, 5CysH,1.49E+05 498,498,2.49344,8.49956, 4GluHga, 5CysH,5.47E+04 499,499,4.46151,8.16961, 5CysHa, 6CysH,1.85E+05 500,500,4.22842,8.16988, 4GluHa, 6CysH,8.12E+04 501,501,2.76044,8.16869, 19CysHba, 6CysH,3.65E+05 502,502,3.29599,8.03092, 6CysHbb, 8AsnHd2b,1.13E+05 503,503,2.88595,8.02763, 8AsnHba, 8AsnHd2b,3.80E+05 504,504,3.20887,8.02798, 8AsnHbb, 8AsnHd2b,2.44E+05 505,505,4.51324,7.96183, 7SerHa, 8AsnH,2.81E+05 506,506,4.23384,7.93289, 18ValHa, 19CysH,5.72E+05 507,507,4.35711,7.85006, 6CysHa, 7SerH,1.27E+05 508,508,4.21538,7.83721, (18Val/4Glu)Ha, (7Ser/15Asn)H,2.31E+05 509,509,3.27845,7.86032, 6CysHbb, 7SerH,1.91E+05 510,510,2.88684,7.84889, (6Cys/8Asn)Hba, 7SerH,2.89E+05 511,511,2.68758,7.82889, 15AsnHba, 15AsnHd2b,5.92E+05 512,512,2.04432,7.66054, 10ValHb, 11CysH,4.82E+05 513,513,2.77001,7.69847, 15AsnHbb, 14AsnHd2b,3.53E+05 514,514,3.51567,7.6344, 16HypHd2a, 15AsnH,1.96E+05 515,515,3.74565,7.66173, 10ValHa, 11CysH,2.39E+05 516,516,3.94825,7.64007, 12ArgHa, (14Asn/15Asn)H,2.75E+05 517,517,4.52551,7.62957, 16HypHa, 18ValH,1.49E+05 518,518,4.68791,7.62899, 17HisHa, 18ValH,3.34E+05 519,519,3.95635,7.48992, 9ProHda, 10ValH,2.39E+05 520,520,4.04029,7.49045, 9ProHdb, 10ValH,1.18E+05 521,521,4.1287,7.49041, 9ProHa, 10ValH,1.87E+05 522,522,4.12981,7.38612, 9ProHa, 13ValH,2.64E+05 523,523,2.68658,7.39342, 15AsnHba, 15AsnHd2a,2.67E+05 524,524,3.74595,7.39675, 10ValHa, 13ValH,1.88E+05 525,525,2.14751,5.30526, 9ProHga, 8AsnHa,9.49E+04 526,526,2.06541,5.29949, 9ProHba, 8AsnHa,9.47E+04 527,527,7.62763,3.32013, 18ValH, 17HisHba,1.33E+05 528,528,7.62904,3.38883, 18ValH, 17HisHbb,1.43E+05 529,529,7.84916,4.36836, 7SerH, 6CysHa,8.14E+04 530,530,2.76889,4.21023, 5CysHba, 11CysHa,1.82E+05 531,531,7.69554,2.90074, 14AsnHd2b, 14AsnHbb,3.15E+05 532,532,7.69521,2.77627, 14AsnHd2b, 14AsnHba,5.14E+05 533,533,2.6843,3.94919, 15AsnHba, 12ArgHa,8.92E+04 534,534,2.67939,3.80539, 15AsnHba, 16HypHd1,8.14E+04 535,535,7.49091,8.02664, 10ValH, 8AsnHd2b,6.61E+04 536,536,2.68442,3.52024, 15AsnHba, 16HypHd2a,1.23E+05 537,537,7.39911,7.61557, (15Asn/13Val)(Hd2a/H), (14Asn/18Val)H,6.29E+05 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . aliased 7.503 ppm . . . 3.294 . . 30225 2 2 . . C 13 C . aliased 79.993 ppm . . . 42.025 . . 30225 2 stop_ save_