data_34380 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34380 _Entry.Title ; Structure of peptide P7, which binds Cdc42 and inhibits effector interactions. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-15 _Entry.Accession_date 2019-03-15 _Entry.Last_release_date 2020-01-21 _Entry.Original_release_date 2020-01-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34380 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 N. Murphy N. P. . . 34380 2 H. Mott H. R. . . 34380 3 D. Owen D. . . . 34380 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 34380 Inhibitor . 34380 'cyclic peptide' . 34380 'synthetic peptide.' . 34380 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34380 spectral_peak_list 1 34380 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 112 34380 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-01-24 . original BMRB . 34380 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6R28 . 34380 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34380 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31959628 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The discovery and maturation of peptide biologics targeting the small G protein Cdc42: a bioblockade for Ras-driven signalling ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev J.Biol.Chem. _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM JBCHA3 _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD 0071 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 G. Tetley G. J.N. . . 34380 1 2 N. Murphy N. P. . . 34380 1 3 S. Bonetto S. . . . 34380 1 4 G. Ivanova G. . . . 34380 1 5 J. Revell J. . . . 34380 1 6 H. Mott H. R. . . 34380 1 7 R. Cooley R. N. . . 34380 1 8 D. Owen D. . . . 34380 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34380 _Assembly.ID 1 _Assembly.Name 'peptide P7' _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 . . . . . . 34380 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 HCS 4 4 SD . 1 . 1 CYS 13 13 SG . . . . . . . . . . . . 34380 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34380 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PSIXHVHRPDWPCWYR ; _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 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2070.401 _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 . PRO . 34380 1 2 . SER . 34380 1 3 . ILE . 34380 1 4 . HCS . 34380 1 5 . HIS . 34380 1 6 . VAL . 34380 1 7 . HIS . 34380 1 8 . ARG . 34380 1 9 . PRO . 34380 1 10 . ASP . 34380 1 11 . TRP . 34380 1 12 . PRO . 34380 1 13 . CYS . 34380 1 14 . TRP . 34380 1 15 . TYR . 34380 1 16 . ARG . 34380 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 . PRO 1 1 34380 1 . SER 2 2 34380 1 . ILE 3 3 34380 1 . HCS 4 4 34380 1 . HIS 5 5 34380 1 . VAL 6 6 34380 1 . HIS 7 7 34380 1 . ARG 8 8 34380 1 . PRO 9 9 34380 1 . ASP 10 10 34380 1 . TRP 11 11 34380 1 . PRO 12 12 34380 1 . CYS 13 13 34380 1 . TRP 14 14 34380 1 . TYR 15 15 34380 1 . ARG 16 16 34380 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 34380 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34380 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 34380 _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' . . . . . . . . . . . . . . . . 34380 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HCS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HCS _Chem_comp.Entry_ID 34380 _Chem_comp.ID HCS _Chem_comp.Provenance PDB _Chem_comp.Name '2-AMINO-4-MERCAPTO-BUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HCS _Chem_comp.PDB_code HCS _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 X _Chem_comp.Three_letter_code HCS _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2 S' _Chem_comp.Formula_weight 135.185 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1JVI _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CS)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34380 HCS C(CS)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34380 HCS FFFHZYDWPBMWHY-VKHMYHEASA-N InChIKey InChI 1.03 34380 HCS InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 34380 HCS N[C@@H](CCS)C(O)=O SMILES_CANONICAL CACTVS 3.341 34380 HCS N[CH](CCS)C(O)=O SMILES CACTVS 3.341 34380 HCS O=C(O)C(N)CCS SMILES ACDLabs 10.04 34380 HCS 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)-2-amino-4-sulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34380 HCS L-homocysteine 'SYSTEMATIC NAME' ACDLabs 10.04 34380 HCS 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 . . . . -32.947 . 20.755 . -1.085 . 1.814 0.239 0.817 1 . 34380 HCS CA CA CA CA . C . . S 0 . . . 1 no no . . . . -33.008 . 21.975 . -0.288 . 0.374 0.527 0.821 2 . 34380 HCS CB CB CB CB . C . . N 0 . . . 1 no no . . . . -31.609 . 22.561 . -0.103 . -0.275 -0.101 -0.412 3 . 34380 HCS CG CG CG CG . C . . N 0 . . . 1 no no . . . . -30.697 . 21.854 . 0.886 . 0.357 0.485 -1.676 4 . 34380 HCS SD SD SD SD . S . . N 0 . . . 1 no no . . . . -29.170 . 22.857 . 0.998 . -0.412 -0.259 -3.140 5 . 34380 HCS C C C C . C . . N 0 . . . 1 no no . . . . -33.907 . 23.045 . -0.921 . -0.249 -0.050 2.066 6 . 34380 HCS OXT OXT OXT OT1 . O . . N 0 . . . 1 no yes . . . . -34.122 . 23.004 . -2.158 . -1.326 0.536 2.611 7 . 34380 HCS O O O OXT . O . . N 0 . . . 1 no no . . . . -34.375 . 23.924 . -0.164 . 0.219 -1.041 2.573 8 . 34380 HCS H H H HN . H . . N 0 . . . 1 no no . . . . -33.880 . 20.363 . -1.208 . 1.909 -0.765 0.833 9 . 34380 HCS H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . -32.299 . 20.074 . -0.688 . 2.169 0.549 -0.074 10 . 34380 HCS HCA HCA HCA HCA . H . . N 0 . . . 1 no no . . . . -33.444 . 21.687 . 0.696 . 0.219 1.605 0.804 11 . 34380 HCS HB2 HB2 HB2 1HCB . H . . N 0 . . . 1 no no . . . . -31.101 . 22.634 . -1.092 . -0.120 -1.179 -0.395 12 . 34380 HCS HB3 HB3 HB3 2HCB . H . . N 0 . . . 1 no no . . . . -31.688 . 23.639 . 0.167 . -1.344 0.112 -0.409 13 . 34380 HCS HG2 HG2 HG2 1HCG . H . . N 0 . . . 1 no no . . . . -31.177 . 21.670 . 1.875 . 0.202 1.564 -1.693 14 . 34380 HCS HG3 HG3 HG3 2HCG . H . . N 0 . . . 1 no no . . . . -30.505 . 20.787 . 0.624 . 1.426 0.271 -1.679 15 . 34380 HCS HD HD HD HSD . H . . N 0 . . . 1 no no . . . . -28.599 . 22.415 . 1.616 . 0.268 0.375 -4.110 16 . 34380 HCS HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -34.678 . 23.666 . -2.550 . -1.726 0.165 3.410 17 . 34380 HCS 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 . 34380 HCS 2 . SING N H no N 2 . 34380 HCS 3 . SING N H2 no N 3 . 34380 HCS 4 . SING CA CB no N 4 . 34380 HCS 5 . SING CA C no N 5 . 34380 HCS 6 . SING CA HCA no N 6 . 34380 HCS 7 . SING CB CG no N 7 . 34380 HCS 8 . SING CB HB2 no N 8 . 34380 HCS 9 . SING CB HB3 no N 9 . 34380 HCS 10 . SING CG SD no N 10 . 34380 HCS 11 . SING CG HG2 no N 11 . 34380 HCS 12 . SING CG HG3 no N 12 . 34380 HCS 13 . SING SD HD no N 13 . 34380 HCS 14 . SING C OXT no N 14 . 34380 HCS 15 . DOUB C O no N 15 . 34380 HCS 16 . SING OXT HXT no N 16 . 34380 HCS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34380 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mg/mL peptide, 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 peptide 'natural abundance' . . 1 $entity_1 . . 5 . . mg/mL . . . . 34380 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 34380 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34380 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 34380 1 pH 7 . pH 34380 1 pressure 1 . atm 34380 1 temperature 298 . K 34380 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34380 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34380 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34380 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34380 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34380 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34380 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34380 _Software.ID 3 _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' . . 34380 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34380 3 . 'structure calculation' 34380 3 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 34380 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 34380 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 800 . . . 34380 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 34380 _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 TOCSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34380 1 2 COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34380 1 3 NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34380 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 34380 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' . . . . ppm 0 na indirect 1 . . . . . 34380 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34380 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 TOCSY . . . 34380 1 2 COSY . . . 34380 1 3 NOESY . . . 34380 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 34380 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 PRO HA H 1 4.349 0.002 . 1 . . . . A 1 PRO HA . 34380 1 2 . 1 . 1 1 1 PRO HB2 H 1 2.221 0.002 . 2 . . . . A 1 PRO HB2 . 34380 1 3 . 1 . 1 1 1 PRO HB3 H 1 1.903 0.005 . 2 . . . . A 1 PRO HB3 . 34380 1 4 . 1 . 1 1 1 PRO HG2 H 1 1.963 0.004 . 1 . . . . A 1 PRO HG2 . 34380 1 5 . 1 . 1 1 1 PRO HD2 H 1 3.755 0.004 . 2 . . . . A 1 PRO HD2 . 34380 1 6 . 1 . 1 1 1 PRO HD3 H 1 3.621 0.002 . 2 . . . . A 1 PRO HD3 . 34380 1 7 . 1 . 1 2 2 SER HA H 1 4.457 0.005 . 1 . . . . A 2 SER HA . 34380 1 8 . 1 . 1 2 2 SER HB2 H 1 3.721 0.003 . 2 . . . . A 2 SER HB2 . 34380 1 9 . 1 . 1 2 2 SER HB3 H 1 3.747 0.003 . 2 . . . . A 2 SER HB3 . 34380 1 10 . 1 . 1 3 3 ILE H H 1 8.238 0.001 . 1 . . . . A 3 ILE H . 34380 1 11 . 1 . 1 3 3 ILE HA H 1 4.120 0.002 . 1 . . . . A 3 ILE HA . 34380 1 12 . 1 . 1 3 3 ILE HB H 1 1.699 0.004 . 1 . . . . A 3 ILE HB . 34380 1 13 . 1 . 1 3 3 ILE HG12 H 1 1.304 0.002 . 2 . . . . A 3 ILE HG12 . 34380 1 14 . 1 . 1 3 3 ILE HG13 H 1 1.045 0.003 . 2 . . . . A 3 ILE HG13 . 34380 1 15 . 1 . 1 3 3 ILE HG21 H 1 0.707 0.003 . 1 . . . . A 3 ILE HG21 . 34380 1 16 . 1 . 1 3 3 ILE HG22 H 1 0.707 0.003 . 1 . . . . A 3 ILE HG22 . 34380 1 17 . 1 . 1 3 3 ILE HG23 H 1 0.707 0.003 . 1 . . . . A 3 ILE HG23 . 34380 1 18 . 1 . 1 3 3 ILE HD11 H 1 0.734 0.004 . 1 . . . . A 3 ILE HD11 . 34380 1 19 . 1 . 1 3 3 ILE HD12 H 1 0.734 0.004 . 1 . . . . A 3 ILE HD12 . 34380 1 20 . 1 . 1 3 3 ILE HD13 H 1 0.734 0.004 . 1 . . . . A 3 ILE HD13 . 34380 1 21 . 1 . 1 4 4 HCS H H 1 8.295 0.002 . 1 . . . . A 4 HCS H . 34380 1 22 . 1 . 1 4 4 HCS HB2 H 1 1.912 0.002 . 2 . . . . A 4 HCS HB2 . 34380 1 23 . 1 . 1 4 4 HCS HB3 H 1 1.963 0.004 . 2 . . . . A 4 HCS HB3 . 34380 1 24 . 1 . 1 4 4 HCS HCA H 1 4.404 0.001 . 1 . . . . A 4 HCS HCA . 34380 1 25 . 1 . 1 4 4 HCS HG2 H 1 2.485 0.005 . 2 . . . . A 4 HCS HG2 . 34380 1 26 . 1 . 1 4 4 HCS HG3 H 1 2.642 0.004 . 2 . . . . A 4 HCS HG3 . 34380 1 27 . 1 . 1 5 5 HIS H H 1 7.783 0.002 . 1 . . . . A 5 HIS H . 34380 1 28 . 1 . 1 5 5 HIS HA H 1 4.541 0.004 . 1 . . . . A 5 HIS HA . 34380 1 29 . 1 . 1 5 5 HIS HB2 H 1 2.921 0.002 . 2 . . . . A 5 HIS HB2 . 34380 1 30 . 1 . 1 5 5 HIS HB3 H 1 2.948 0.003 . 2 . . . . A 5 HIS HB3 . 34380 1 31 . 1 . 1 5 5 HIS HD2 H 1 6.857 0.002 . 1 . . . . A 5 HIS HD2 . 34380 1 32 . 1 . 1 5 5 HIS HE1 H 1 7.784 0.001 . 1 . . . . A 5 HIS HE1 . 34380 1 33 . 1 . 1 6 6 VAL H H 1 7.980 0.000 . 1 . . . . A 6 VAL H . 34380 1 34 . 1 . 1 6 6 VAL HA H 1 3.903 0.002 . 1 . . . . A 6 VAL HA . 34380 1 35 . 1 . 1 6 6 VAL HB H 1 1.868 0.003 . 1 . . . . A 6 VAL HB . 34380 1 36 . 1 . 1 6 6 VAL HG11 H 1 0.732 0.005 . 2 . . . . A 6 VAL HG11 . 34380 1 37 . 1 . 1 6 6 VAL HG12 H 1 0.732 0.005 . 2 . . . . A 6 VAL HG12 . 34380 1 38 . 1 . 1 6 6 VAL HG13 H 1 0.732 0.005 . 2 . . . . A 6 VAL HG13 . 34380 1 39 . 1 . 1 6 6 VAL HG21 H 1 0.699 0.003 . 2 . . . . A 6 VAL HG21 . 34380 1 40 . 1 . 1 6 6 VAL HG22 H 1 0.699 0.003 . 2 . . . . A 6 VAL HG22 . 34380 1 41 . 1 . 1 6 6 VAL HG23 H 1 0.699 0.003 . 2 . . . . A 6 VAL HG23 . 34380 1 42 . 1 . 1 7 7 HIS H H 1 8.530 0.001 . 1 . . . . A 7 HIS H . 34380 1 43 . 1 . 1 7 7 HIS HA H 1 4.524 0.002 . 1 . . . . A 7 HIS HA . 34380 1 44 . 1 . 1 7 7 HIS HB2 H 1 3.008 0.006 . 2 . . . . A 7 HIS HB2 . 34380 1 45 . 1 . 1 7 7 HIS HB3 H 1 2.959 0.004 . 2 . . . . A 7 HIS HB3 . 34380 1 46 . 1 . 1 7 7 HIS HD2 H 1 6.853 0.004 . 1 . . . . A 7 HIS HD2 . 34380 1 47 . 1 . 1 7 7 HIS HE1 H 1 7.737 0.002 . 1 . . . . A 7 HIS HE1 . 34380 1 48 . 1 . 1 8 8 ARG H H 1 7.737 0.001 . 1 . . . . A 8 ARG H . 34380 1 49 . 1 . 1 8 8 ARG HA H 1 4.534 0.002 . 1 . . . . A 8 ARG HA . 34380 1 50 . 1 . 1 8 8 ARG HB2 H 1 1.487 0.004 . 2 . . . . A 8 ARG HB2 . 34380 1 51 . 1 . 1 8 8 ARG HB3 H 1 1.324 0.005 . 2 . . . . A 8 ARG HB3 . 34380 1 52 . 1 . 1 8 8 ARG HG2 H 1 0.988 0.004 . 2 . . . . A 8 ARG HG2 . 34380 1 53 . 1 . 1 8 8 ARG HG3 H 1 1.112 0.005 . 2 . . . . A 8 ARG HG3 . 34380 1 54 . 1 . 1 8 8 ARG HD2 H 1 2.492 0.004 . 2 . . . . A 8 ARG HD2 . 34380 1 55 . 1 . 1 8 8 ARG HD3 H 1 2.645 0.006 . 2 . . . . A 8 ARG HD3 . 34380 1 56 . 1 . 1 8 8 ARG HE H 1 7.410 0.003 . 1 . . . . A 8 ARG HE . 34380 1 57 . 1 . 1 9 9 PRO HA H 1 4.178 0.003 . 1 . . . . A 9 PRO HA . 34380 1 58 . 1 . 1 9 9 PRO HB2 H 1 2.138 0.002 . 2 . . . . A 9 PRO HB2 . 34380 1 59 . 1 . 1 9 9 PRO HB3 H 1 1.836 0.004 . 2 . . . . A 9 PRO HB3 . 34380 1 60 . 1 . 1 9 9 PRO HG2 H 1 1.865 0.003 . 1 . . . . A 9 PRO HG2 . 34380 1 61 . 1 . 1 9 9 PRO HD2 H 1 3.542 0.003 . 2 . . . . A 9 PRO HD2 . 34380 1 62 . 1 . 1 9 9 PRO HD3 H 1 3.484 0.006 . 2 . . . . A 9 PRO HD3 . 34380 1 63 . 1 . 1 10 10 ASP H H 1 8.607 0.001 . 1 . . . . A 10 ASP H . 34380 1 64 . 1 . 1 10 10 ASP HA H 1 4.387 0.004 . 1 . . . . A 10 ASP HA . 34380 1 65 . 1 . 1 10 10 ASP HB2 H 1 2.671 0.002 . 2 . . . . A 10 ASP HB2 . 34380 1 66 . 1 . 1 10 10 ASP HB3 H 1 2.532 0.001 . 2 . . . . A 10 ASP HB3 . 34380 1 67 . 1 . 1 11 11 TRP H H 1 7.672 0.001 . 1 . . . . A 11 TRP H . 34380 1 68 . 1 . 1 11 11 TRP HA H 1 4.914 0.002 . 1 . . . . A 11 TRP HA . 34380 1 69 . 1 . 1 11 11 TRP HB2 H 1 2.991 0.009 . 2 . . . . A 11 TRP HB2 . 34380 1 70 . 1 . 1 11 11 TRP HB3 H 1 3.108 0.006 . 2 . . . . A 11 TRP HB3 . 34380 1 71 . 1 . 1 11 11 TRP HD1 H 1 6.951 0.001 . 1 . . . . A 11 TRP HD1 . 34380 1 72 . 1 . 1 11 11 TRP HE1 H 1 9.831 0.001 . 1 . . . . A 11 TRP HE1 . 34380 1 73 . 1 . 1 11 11 TRP HE3 H 1 7.342 0.003 . 1 . . . . A 11 TRP HE3 . 34380 1 74 . 1 . 1 11 11 TRP HZ2 H 1 7.322 0.003 . 1 . . . . A 11 TRP HZ2 . 34380 1 75 . 1 . 1 11 11 TRP HZ3 H 1 6.951 0.001 . 1 . . . . A 11 TRP HZ3 . 34380 1 76 . 1 . 1 11 11 TRP HH2 H 1 7.089 0.002 . 1 . . . . A 11 TRP HH2 . 34380 1 77 . 1 . 1 12 12 PRO HA H 1 4.252 0.002 . 1 . . . . A 12 PRO HA . 34380 1 78 . 1 . 1 12 12 PRO HB2 H 1 1.828 0.004 . 2 . . . . A 12 PRO HB2 . 34380 1 79 . 1 . 1 12 12 PRO HB3 H 1 1.170 0.004 . 2 . . . . A 12 PRO HB3 . 34380 1 80 . 1 . 1 12 12 PRO HG2 H 1 1.505 0.004 . 2 . . . . A 12 PRO HG2 . 34380 1 81 . 1 . 1 12 12 PRO HG3 H 1 1.645 0.004 . 2 . . . . A 12 PRO HG3 . 34380 1 82 . 1 . 1 12 12 PRO HD2 H 1 3.025 0.004 . 2 . . . . A 12 PRO HD2 . 34380 1 83 . 1 . 1 12 12 PRO HD3 H 1 3.454 0.002 . 2 . . . . A 12 PRO HD3 . 34380 1 84 . 1 . 1 13 13 CYS H H 1 8.519 0.001 . 1 . . . . A 13 CYS H . 34380 1 85 . 1 . 1 13 13 CYS HA H 1 4.478 0.003 . 1 . . . . A 13 CYS HA . 34380 1 86 . 1 . 1 13 13 CYS HB2 H 1 2.859 0.002 . 1 . . . . A 13 CYS HB2 . 34380 1 87 . 1 . 1 13 13 CYS HB3 H 1 2.859 0.002 . 1 . . . . A 13 CYS HB3 . 34380 1 88 . 1 . 1 14 14 TRP H H 1 7.729 0.002 . 1 . . . . A 14 TRP H . 34380 1 89 . 1 . 1 14 14 TRP HA H 1 4.627 0.002 . 1 . . . . A 14 TRP HA . 34380 1 90 . 1 . 1 14 14 TRP HB2 H 1 3.138 0.004 . 2 . . . . A 14 TRP HB2 . 34380 1 91 . 1 . 1 14 14 TRP HB3 H 1 3.225 0.004 . 2 . . . . A 14 TRP HB3 . 34380 1 92 . 1 . 1 14 14 TRP HD1 H 1 7.108 0.003 . 1 . . . . A 14 TRP HD1 . 34380 1 93 . 1 . 1 14 14 TRP HE1 H 1 10.117 0.001 . 1 . . . . A 14 TRP HE1 . 34380 1 94 . 1 . 1 14 14 TRP HE3 H 1 7.442 0.002 . 1 . . . . A 14 TRP HE3 . 34380 1 95 . 1 . 1 14 14 TRP HZ2 H 1 7.350 0.003 . 1 . . . . A 14 TRP HZ2 . 34380 1 96 . 1 . 1 14 14 TRP HZ3 H 1 7.027 0.002 . 1 . . . . A 14 TRP HZ3 . 34380 1 97 . 1 . 1 14 14 TRP HH2 H 1 7.088 0.002 . 1 . . . . A 14 TRP HH2 . 34380 1 98 . 1 . 1 15 15 TYR H H 1 7.634 0.002 . 1 . . . . A 15 TYR H . 34380 1 99 . 1 . 1 15 15 TYR HA H 1 4.351 0.002 . 1 . . . . A 15 TYR HA . 34380 1 100 . 1 . 1 15 15 TYR HB2 H 1 2.538 0.005 . 2 . . . . A 15 TYR HB2 . 34380 1 101 . 1 . 1 15 15 TYR HB3 H 1 2.654 0.004 . 2 . . . . A 15 TYR HB3 . 34380 1 102 . 1 . 1 15 15 TYR HD1 H 1 6.714 0.003 . 1 . . . . A 15 TYR HD1 . 34380 1 103 . 1 . 1 15 15 TYR HD2 H 1 6.714 0.003 . 1 . . . . A 15 TYR HD2 . 34380 1 104 . 1 . 1 15 15 TYR HE1 H 1 6.538 0.002 . 1 . . . . A 15 TYR HE1 . 34380 1 105 . 1 . 1 15 15 TYR HE2 H 1 6.538 0.002 . 1 . . . . A 15 TYR HE2 . 34380 1 106 . 1 . 1 16 16 ARG H H 1 7.957 0.002 . 1 . . . . A 16 ARG H . 34380 1 107 . 1 . 1 16 16 ARG HA H 1 4.048 0.002 . 1 . . . . A 16 ARG HA . 34380 1 108 . 1 . 1 16 16 ARG HB2 H 1 1.659 0.002 . 2 . . . . A 16 ARG HB2 . 34380 1 109 . 1 . 1 16 16 ARG HB3 H 1 1.466 0.003 . 2 . . . . A 16 ARG HB3 . 34380 1 110 . 1 . 1 16 16 ARG HG2 H 1 1.371 0.010 . 2 . . . . A 16 ARG HG2 . 34380 1 111 . 1 . 1 16 16 ARG HG3 H 1 1.394 0.002 . 2 . . . . A 16 ARG HG3 . 34380 1 112 . 1 . 1 16 16 ARG HD2 H 1 2.987 0.001 . 1 . . . . A 16 ARG HD2 . 34380 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 34380 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name NOESY _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Number # Position F1 Position F2 Assign F1 Assign F2 Height Volume Line Width F1 (Hz) Line Width F2 (Hz) Merit Details Fit Method Vol. Method 1 152 8.23867 3.73469 3IleH None 2.98790e+05 2.23877e+06 18.56759 44.10832 1.00000 None parabolic box sum 2 154 8.23822 1.30231 3IleH None 3.89253e+05 2.99901e+06 23.35176 38.86436 1.00000 None parabolic box sum 3 155 8.23736 1.04404 3IleH None 4.79637e+05 3.73702e+06 21.35426 37.11165 1.00000 None parabolic box sum 4 156 8.23954 0.70878 3IleH None 4.13496e+05 3.12127e+06 24.02112 34.93087 1.00000 None parabolic box sum 5 414 1.04319 0.72872 3IleHg1a None 1.36176e+07 9.78937e+07 23.97180 30.76655 1.00000 None parabolic box sum 6 415 1.31120 0.72915 3IleHg1b None 3.65102e+06 2.66079e+07 22.22657 32.42797 1.00000 None parabolic box sum 7 159 7.78231 0.70937 5HisH None 1.41683e+06 8.41648e+06 10.50711 47.91958 1.00000 None parabolic box sum 8 371 7.78256 3.00854 5HisH None 7.75526e+05 4.74039e+06 10.70559 97.60917 1.00000 None None box sum 9 396 2.92259 0.72391 5HisHba None 4.40324e+05 3.56629e+06 59.05092 51.41345 1.00000 None parabolic box sum 10 395 2.94865 0.72449 5HisHbb None 8.00854e+05 6.01448e+06 45.57312 54.31504 1.00000 None parabolic box sum 11 362 6.85874 4.05738 5HisHd2 None 3.55763e+05 1.73394e+06 9.08375 34.03327 1.00000 None parabolic box sum 12 171 6.85304 4.53010 7HisHd2 None 3.14973e+06 1.90176e+07 11.29538 40.00433 1.00000 None parabolic box sum 13 348 6.84766 0.27744 7HisHd2 None 3.54786e+05 2.00104e+06 9.80705 41.71716 0 None parabolic box sum 14 507 3.53709 0.71544 9ProHdb None 1.73339e+05 1.12989e+06 16.55698 39.47762 1.00000 None parabolic box sum 15 188 8.60634 4.53268 10AspH None 5.28495e+05 3.84003e+06 20.43739 31.83045 1.00000 None parabolic box sum 16 142 6.94845 0.70974 11Trp(Hd1/Hz3) None 8.99014e+05 6.19115e+06 14.02944 54.67125 1.00000 None None box sum 17 242 6.95083 2.66098 11Trp(Hd1/Hz3) None 1.89569e+06 1.13987e+07 10.62661 48.87908 1.00000 None parabolic box sum 18 243 6.95026 2.52122 11Trp(Hd1/Hz3) None 1.04840e+06 6.48670e+06 10.63019 69.43942 1.00000 None parabolic box sum 19 244 6.95038 2.49557 11Trp(Hd1/Hz3) None 1.03292e+06 6.51378e+06 11.94417 69.90423 1.00000 None parabolic box sum 20 248 6.95169 1.64363 11Trp(Hd1/Hz3) None 3.53856e+05 2.23213e+06 12.67403 46.27861 1.00000 None parabolic box sum 21 250 6.95028 1.48746 11Trp(Hd1/Hz3) None 1.51529e+06 8.89699e+06 10.48684 45.01326 1.00000 None parabolic box sum 22 245 6.95312 1.88340 11Trp(Hz3/Hd1) None 4.38094e+05 2.99293e+06 12.01123 85.50809 1.00000 None parabolic box sum 23 247 6.95368 1.82953 11Trp(Hz3/Hd1) None 4.32677e+05 2.65582e+06 11.38717 86.11821 1.00000 None parabolic box sum 24 789 6.95059 1.95246 11Trp(Hz3/Hd1) None 2.69492e+05 1.67626e+06 12.61920 141.03813 1.00000 None parabolic box sum 25 213 7.67168 0.70310 11TrpH None 2.47576e+05 1.94460e+06 17.79437 47.31208 1.00000 None parabolic box sum 26 700 9.83084 4.52913 11TrpHe1 None 1.78901e+05 9.85086e+05 10.04763 76.46704 1.00000 None parabolic box sum 27 702 9.82956 4.39781 11TrpHe1 None 1.78136e+05 1.10850e+06 12.59163 48.13729 1.00000 None parabolic box sum 28 712 9.83165 0.71730 11TrpHe1 None 3.10525e+05 1.87358e+06 10.82800 51.14957 1.00000 None parabolic box sum 29 220 7.33506 0.98949 11TrpHe3 None 5.10699e+05 3.82568e+06 23.90355 46.05303 1.00000 None parabolic box sum 30 232 7.34341 2.48943 11TrpHe3 None 4.93418e+05 3.78243e+06 33.34492 70.92039 1.00000 None parabolic box sum 31 230 7.31723 2.64591 11TrpHz2 None 2.92024e+05 2.18844e+06 40.29453 42.49988 1.00000 None parabolic box sum 32 234 7.31816 2.48874 11TrpHz2 None 3.13166e+05 2.21206e+06 38.40029 56.89925 1.00000 None parabolic box sum 33 518 2.85924 3.72704 13CysHb* None 1.88310e+05 1.45372e+06 27.18985 44.66755 1.00000 None parabolic box sum 34 146 7.10408 0.71314 14TrpHd1 None 3.95657e+05 3.58257e+06 35.50440 49.81340 1.00000 None None box sum 35 275 7.10792 2.98805 14TrpHd1 None 6.22382e+05 3.74384e+06 14.29558 72.94536 1.00000 None parabolic box sum 36 713 10.11639 0.71110 14TrpHe1 None 2.19244e+05 1.38913e+06 11.82638 49.55792 1.00000 None parabolic box sum 37 725 10.11705 2.99510 14TrpHe1 None 2.38691e+05 1.63120e+06 13.92022 78.82934 1.00000 None parabolic box sum 38 298 7.44505 0.71688 14TrpHe3 None 3.10820e+05 2.50555e+06 17.18283 45.64961 1.00000 None parabolic box sum 39 303 7.44162 2.99184 14TrpHe3 None 2.81954e+05 1.97358e+06 20.65688 84.83712 1.00000 None parabolic box sum 40 283 7.02858 0.71006 14TrpHz3 None 3.16623e+05 2.49358e+06 20.76954 52.69191 1.00000 None parabolic box sum 41 292 7.02915 3.00457 14TrpHz3 None 5.36111e+05 3.75893e+06 15.80715 61.84209 1.00000 None parabolic box sum 42 293 7.02730 4.35328 14TrpHz3 None 3.20881e+05 2.25221e+06 20.13981 39.31604 1.00000 None parabolic box sum 43 452 2.54354 3.01730 15TyrHba None 7.79853e+05 5.74591e+06 18.80527 73.40544 1.00000 None parabolic box sum 44 450 2.65237 3.01381 15TyrHbb None 7.07529e+05 5.54636e+06 30.73573 105.61046 1.00000 None parabolic box sum 45 309 6.71356 0.71506 15TyrHd* None 4.00240e+05 2.95248e+06 19.96219 55.52006 1.00000 None parabolic box sum 46 312 6.71789 1.47461 15TyrHd* None 3.93390e+05 3.08308e+06 19.02014 60.94868 1.00000 None parabolic box sum 47 317 6.70807 1.91408 15TyrHd* None 2.71087e+05 1.66587e+06 16.92921 77.31900 1.00000 None parabolic box sum 48 322 6.71349 3.11929 15TyrHd* None 6.59485e+05 4.84693e+06 19.10269 47.81466 1.00000 None parabolic box sum 49 323 6.71329 3.01055 15TyrHd* None 6.74104e+05 5.22140e+06 19.38224 66.81849 1.00000 None parabolic box sum 50 324 6.70712 2.84400 15TyrHd* None 2.61253e+05 1.71285e+06 16.29472 54.51702 1.00000 None parabolic box sum 51 336 6.71226 7.34222 15TyrHd* None 6.92812e+05 5.28193e+06 20.94209 41.54247 1.00000 None parabolic box sum 52 310 6.53935 0.71049 15TyrHe* None 3.67812e+05 2.71425e+06 18.55820 55.25671 1.00000 None parabolic box sum 53 315 6.53963 1.49966 15TyrHe* None 2.71449e+05 1.93116e+06 18.87053 50.65959 1.00000 None parabolic box sum 54 319 6.53278 1.91094 15TyrHe* None 2.77108e+05 2.12824e+06 20.09898 41.36148 1.00000 None parabolic box sum 55 326 6.53646 3.11849 15TyrHe* None 2.22217e+05 1.45001e+06 15.15597 175.45330 1.00000 None parabolic box sum 56 327 6.53964 3.00414 15TyrHe* None 4.43472e+05 3.19672e+06 18.20922 71.46440 1.00000 None parabolic box sum 57 328 6.53897 2.85793 15TyrHe* None 3.80374e+05 2.62143e+06 18.47386 47.52507 1.00000 None parabolic box sum 58 333 6.53789 7.33455 15TyrHe* None 4.00319e+05 2.72616e+06 21.32863 42.49883 1.00000 None parabolic box sum 59 405 2.49260 0.73023 (4Hcy/8Arg)(Hga/Hda) None 2.73756e+05 1.97553e+06 50.69315 51.03521 1.00000 None parabolic box sum 60 403 2.63714 0.73023 (4Hcy/8Arg)(Hgb/Hdb) None 2.62212e+05 2.11768e+06 40.28499 52.64890 1.00000 None parabolic box sum 61 360 6.85629 3.11219 (5His/7His)Hd2 None 9.97897e+05 5.82065e+06 10.82242 44.85011 1.00000 None parabolic box sum 62 359 6.85270 2.86130 (7His/5His)Hd2 None 6.67872e+05 4.13632e+06 11.36392 186.88761 1.00000 None parabolic box sum 63 364 6.85734 7.33646 (7His/5His)Hd2 None 1.37669e+06 7.87959e+06 12.42191 36.76935 1.00000 None parabolic box sum 64 177 7.73703 1.83172 (7His/8Arg)(He1/H) None 8.60602e+05 5.10514e+06 10.72407 57.01362 1.00000 None parabolic box sum 65 267 7.73651 7.34738 (7His/8Arg)(He1/H) None 3.82390e+05 1.49661e+06 8.53837 28.42156 1.00000 None parabolic box sum 66 268 7.73400 7.10017 (7His/8Arg)(He1/H) None 4.65892e+05 2.52054e+06 17.12829 24.58407 1.00000 None parabolic box sum 67 408 2.49198 0.70492 (8Arg/4Hcy)(Hda/Hga) None 3.99931e+05 3.20519e+06 44.28983 47.30526 1.00000 None parabolic box sum 68 406 2.63834 0.70421 (8Arg/4Hcy)(Hdb/Hgb) None 4.10459e+05 3.22673e+06 35.73954 47.09280 1.00000 None parabolic box sum 69 181 7.73597 1.16542 (8Arg/7His)H None 4.35235e+05 2.70443e+06 14.55307 93.17678 1.00000 None parabolic box sum 70 221 7.34751 0.70796 (11Trp/14Trp)(He3/Hz2) None 7.13516e+05 5.59192e+06 22.67361 54.26730 1.00000 None parabolic box sum 71 251 7.08842 1.48996 (11Trp/14Trp)Hh2 None 3.80388e+05 2.67098e+06 34.48367 48.40326 1.00000 None parabolic box sum 72 256 7.08733 2.48784 (11Trp/14Trp)Hh2 None 2.94696e+05 2.18941e+06 29.81603 69.67812 1.00000 None parabolic box sum 73 289 7.08564 1.64901 (11Trp/14Trp)Hh2 None 2.60442e+05 2.11006e+06 34.19995 52.48417 1.00000 None parabolic box sum 74 219 7.08856 0.70956 (14Trp/11Trp)Hh2 None 5.46482e+05 4.03133e+06 31.41463 51.20308 1.00000 None parabolic box sum 75 255 7.08686 2.52787 (14Trp/11Trp)Hh2 None 2.87339e+05 2.29209e+06 33.24449 75.66072 1.00000 None parabolic box sum 76 288 7.08787 1.83772 (14Trp/11Trp)Hh2 None 3.41122e+05 2.42338e+06 34.87349 92.15065 1.00000 None parabolic box sum 77 261 7.73298 4.52582 {*}H None 3.20297e+06 2.31659e+07 18.76175 58.56015 1.00000 None parabolic box sum 78 557 1.91089 4.34689 1ProHba 1ProHa 8.29608e+05 6.32044e+06 25.84100 99.32096 1.00000 None parabolic box sum 79 48 2.22104 4.34926 1ProHbb 1ProHa 5.17537e+05 3.99062e+06 31.57198 31.80054 1.00000 None None box sum 80 556 1.95802 4.34123 1ProHga 1ProHa 4.17536e+05 3.17146e+06 20.02180 140.51877 1.00000 None parabolic box sum 81 384 3.62270 1.89473 1ProHda 1ProHba 3.05688e+05 2.06449e+06 157.82535 143.92503 1.00000 None parabolic box sum 82 759 3.74671 1.89429 1ProHdb 1ProHba 2.70437e+05 1.45754e+06 24.35505 128.07669 1.00000 None parabolic box sum 83 555 1.90361 2.21793 1ProHba 1ProHbb 2.87626e+06 2.25989e+07 31.38363 38.94515 1.00000 None parabolic box sum 84 554 1.95698 2.21588 1ProHga 1ProHbb 1.82170e+06 1.41388e+07 76.21706 40.51477 1.00000 None parabolic box sum 85 380 1.91001 3.62031 1ProHba 1ProHda 3.21654e+05 2.62246e+06 84.38468 33.22957 1.00000 None None box sum 86 44 1.96261 3.62031 1ProHga 1ProHda 7.55364e+05 5.66473e+06 32.38440 32.86025 1.00000 None None box sum 87 385 4.46660 3.61844 2SerHa 1ProHda 8.71371e+05 6.32036e+06 25.58231 30.86150 1.00000 None parabolic box sum 88 381 1.90620 3.75221 1ProHba 1ProHdb 2.66101e+05 2.19064e+06 84.68807 35.29861 1.00000 None None box sum 89 379 1.96051 3.75181 1ProHga 1ProHdb 7.07764e+05 5.46566e+06 33.99014 36.47111 1.00000 None parabolic box sum 90 383 3.62709 1.96286 1ProHda 1ProHga 8.11923e+05 6.18235e+06 23.83173 42.84716 1.00000 None parabolic box sum 91 382 3.74598 1.96205 1ProHdb 1ProHga 6.78266e+05 5.30703e+06 30.34830 44.09887 1.00000 None parabolic box sum 92 137 3.62355 4.46492 1ProHda 2SerHa 1.12455e+06 8.33674e+06 23.72026 34.07576 1.00000 None parabolic box sum 93 29 3.74771 4.45801 2SerHbb 2SerHa 3.27710e+06 2.15684e+07 26.86203 25.62856 1.00000 None None box sum 94 151 8.23797 4.45390 3IleH 2SerHa 1.61146e+06 1.18807e+07 21.16576 31.27541 1.00000 None parabolic box sum 95 560 1.69475 4.11874 3IleHb 3IleHa 2.12378e+06 1.59496e+07 25.49589 33.66342 1.00000 None parabolic box sum 96 393 0.72985 4.11726 3IleHd1* 3IleHa 1.53820e+06 1.06007e+07 40.66110 36.89604 1.00000 None parabolic box sum 97 562 1.03874 4.11820 3IleHg1a 3IleHa 4.90227e+05 3.73876e+06 39.68954 33.29724 1.00000 None parabolic box sum 98 561 1.30302 4.11781 3IleHg1b 3IleHa 4.58379e+05 3.50110e+06 35.44807 34.47393 1.00000 None parabolic box sum 99 392 0.70510 4.11951 3IleHg2* 3IleHa 4.55887e+06 3.16920e+07 16.72506 34.38633 1.00000 None parabolic box sum 100 82 8.29579 4.11552 4HcyH 3IleHa 3.74194e+06 2.70142e+07 19.39252 33.59260 1.00000 None None box sum 101 501 1.91567 4.12151 4HcyHba 3IleHa 2.30782e+05 1.85550e+06 29.51741 57.17572 1.00000 None parabolic box sum 102 729 1.96073 4.11751 4HcyHbb 3IleHa 1.75185e+05 1.26560e+06 27.00686 27.37235 1.00000 None parabolic box sum 103 153 8.23878 1.69752 3IleH 3IleHb 7.50865e+05 5.66909e+06 21.29614 37.30680 1.00000 None parabolic box sum 104 390 4.12024 1.69701 3IleHa 3IleHb 4.42082e+06 3.01108e+07 15.70463 35.10399 1.00000 None parabolic box sum 105 681 0.72804 1.69924 3IleHd1* 3IleHb 2.72958e+06 1.91556e+07 18.43452 38.41425 1.00000 None parabolic box sum 106 22 1.04484 1.70626 3IleHg1a 3IleHb -7.05643e+05 -5.02780e+06 17.27045 32.58378 1.00000 None None box sum 107 23 1.30387 1.70328 3IleHg1b 3IleHb 1.61196e+06 1.25412e+07 38.81037 31.96055 1.00000 None None box sum 108 682 0.70667 1.69758 3IleHg2* 3IleHb 1.73829e+07 9.52844e+07 10.02729 34.29399 1.00000 None parabolic box sum 109 81 8.29451 1.69623 4HcyH 3IleHb 6.87567e+05 5.12215e+06 19.20685 41.65316 1.00000 None None box sum 110 774 7.78129 1.68986 5HisH 3IleHb 2.28301e+05 1.18590e+06 9.57131 67.12906 1.00000 None parabolic box sum 111 674 4.17609 0.73091 9ProHa 3IleHd1* 1.35845e+06 7.95827e+06 25.50721 21.29164 1.00000 None parabolic box sum 112 386 4.11882 1.04245 3IleHa 3IleHg1a 1.73039e+06 1.27914e+07 19.64688 39.36221 1.00000 None parabolic box sum 113 677 1.30506 1.04527 3IleHg1b 3IleHg1a 1.16936e+07 9.16091e+07 31.63576 45.50324 1.00000 None parabolic box sum 114 767 7.78623 1.05212 5HisH 3IleHg1a 1.83192e+05 8.55317e+05 7.60645 132.08783 1.00000 None parabolic box sum 115 389 4.11967 1.30222 3IleHa 3IleHg1b 1.24218e+06 9.17686e+06 19.62662 38.32192 1.00000 None parabolic box sum 116 680 1.69842 1.30232 3IleHb 3IleHg1b 2.46671e+06 1.82275e+07 25.69020 30.67264 1.00000 None parabolic box sum 117 678 1.03695 1.30146 3IleHg1a 3IleHg1b 1.10980e+07 8.68873e+07 35.05528 43.09950 1.00000 None parabolic box sum 118 87 8.29214 1.30171 4HcyH 3IleHg1b 2.94298e+05 2.05410e+06 17.18730 37.13106 1.00000 None None box sum 119 770 7.78258 1.30979 5HisH 3IleHg1b 1.87477e+05 1.16611e+06 11.99752 102.10452 1.00000 None parabolic box sum 120 411 1.95717 0.70795 None 3IleHg2* 4.59755e+05 3.40524e+06 140.22052 41.91284 0 None parabolic box sum 121 672 4.11915 0.70667 3IleHa 3IleHg2* 5.91369e+06 4.05292e+07 20.33830 36.53668 1.00000 None parabolic box sum 122 417 1.69160 0.70701 3IleHb 3IleHg2* 7.28144e+06 5.37540e+07 25.26402 31.35358 1.00000 None parabolic box sum 123 164 8.29388 0.70661 4HcyH 3IleHg2* 1.03580e+06 7.29431e+06 18.10029 33.47981 1.00000 None parabolic box sum 124 673 4.17655 0.70398 9ProHa 3IleHg2* 1.72783e+06 1.07684e+07 24.44386 26.74912 1.00000 None parabolic box sum 125 410 2.14006 0.70854 9ProHbb 3IleHg2* 3.72312e+05 2.78314e+06 38.94031 41.65631 1.00000 None parabolic box sum 126 508 3.47917 0.71799 9ProHda 3IleHg2* 2.11964e+05 1.23584e+06 24.79911 36.48370 1.00000 None parabolic box sum 127 363 6.85434 4.40091 None 4HcyHa 4.45586e+05 2.85974e+06 12.60668 49.51490 1.00000 None parabolic box sum 128 685 0.70509 4.40222 3IleHg2* 4HcyHa 4.32375e+05 3.34386e+06 36.18300 63.87493 1.00000 None parabolic box sum 129 687 8.29862 4.40348 4HcyH 4HcyHa 1.78805e+06 1.05960e+07 12.21582 32.83087 1.00000 None parabolic box sum 130 568 1.91181 4.40301 4HcyHba 4HcyHa 2.86137e+06 2.14052e+07 27.92299 33.53542 1.00000 None parabolic box sum 131 567 1.95851 4.40313 4HcyHbb 4HcyHa 2.63487e+06 1.95580e+07 27.72689 33.39272 1.00000 None parabolic box sum 132 569 2.49059 4.40381 4HcyHga 4HcyHa 1.37602e+06 1.01869e+07 44.92640 36.61380 1.00000 None parabolic box sum 133 611 2.94792 4.40467 5HisHbb 4HcyHa 3.07054e+05 2.13200e+06 27.24349 49.51228 1.00000 None parabolic box sum 134 610 2.86025 4.40326 13CysHb* 4HcyHa 6.55226e+05 4.75563e+06 28.19061 123.63119 1.00000 None parabolic box sum 135 684 0.73096 4.40703 (3Ile/6Val)(Hd1*/Hgb*) 4HcyHa 3.24702e+05 2.23773e+06 39.23118 25.12861 1.00000 None parabolic box sum 136 252 7.34498 1.91124 None 4HcyHba 3.43808e+05 2.58920e+06 20.75374 141.16088 1.00000 None parabolic box sum 137 391 4.11967 1.91253 3IleHa 4HcyHba 3.94401e+05 2.96612e+06 20.92242 71.03790 1.00000 None parabolic box sum 138 163 8.29460 1.90974 4HcyH 4HcyHba 1.73781e+06 1.28229e+07 18.40293 78.00519 1.00000 None parabolic box sum 139 689 4.40441 1.91105 4HcyHa 4HcyHba 4.44443e+06 3.20729e+07 17.48145 78.71655 1.00000 None parabolic box sum 140 692 2.49264 1.91387 4HcyHga 4HcyHba 2.83225e+06 2.10869e+07 23.98252 80.94193 1.00000 None parabolic box sum 141 355 6.85699 1.91311 5HisHd2 4HcyHba 6.31005e+05 3.84921e+06 11.00928 116.39950 1.00000 None parabolic box sum 142 529 4.47832 1.91303 13CysHa 4HcyHba 2.36230e+05 1.74479e+06 32.51076 137.41100 1.00000 None parabolic box sum 143 488 2.85990 1.91546 13CysHb* 4HcyHba 1.31240e+06 1.01500e+07 26.37029 87.34054 1.00000 None parabolic box sum 144 162 8.29453 1.96231 4HcyH 4HcyHbb 1.24748e+06 9.23556e+06 18.02355 88.65415 1.00000 None parabolic box sum 145 688 4.40454 1.96307 4HcyHa 4HcyHbb 3.68824e+06 2.80631e+07 21.34085 84.27894 1.00000 None parabolic box sum 146 691 2.49346 1.96339 4HcyHga 4HcyHbb 3.00898e+06 2.24648e+07 25.80822 79.19552 1.00000 None parabolic box sum 147 693 2.64116 1.96411 4HcyHgb 4HcyHbb 1.70204e+06 1.13853e+07 45.35496 75.10149 1.00000 None parabolic box sum 148 354 6.85702 1.96485 5HisHd2 4HcyHbb 6.29275e+05 3.76856e+06 10.69188 116.48973 1.00000 None parabolic box sum 149 761 4.47566 1.96666 13CysHa 4HcyHbb 2.54411e+05 1.91560e+06 33.32138 136.13096 1.00000 None parabolic box sum 150 487 2.86061 1.96440 13CysHb* 4HcyHbb 2.19475e+06 1.65589e+07 26.39651 70.82333 1.00000 None parabolic box sum 151 479 4.11800 2.48287 3IleHa 4HcyHga 2.72075e+05 2.03151e+06 20.20299 29.91249 1.00000 None parabolic box sum 152 161 8.29475 2.48133 4HcyH 4HcyHga 8.01627e+05 5.87933e+06 18.58890 37.34510 1.00000 None parabolic box sum 153 690 4.40419 2.48262 4HcyHa 4HcyHga 2.12144e+06 1.68246e+07 27.07601 33.46774 1.00000 None parabolic box sum 154 564 1.91308 2.48039 4HcyHba 4HcyHga 2.82629e+06 2.21707e+07 65.67895 37.40333 1.00000 None parabolic box sum 155 563 1.95433 2.48055 4HcyHbb 4HcyHga 3.62510e+06 2.76418e+07 60.88495 37.95364 1.00000 None parabolic box sum 156 347 7.78202 2.48369 5HisH 4HcyHga 1.90490e+05 1.10511e+06 9.94265 37.58275 1.00000 None parabolic box sum 157 357 6.85670 2.48511 5HisHd2 4HcyHga 8.02250e+05 4.86038e+06 11.30283 55.21107 1.00000 None parabolic box sum 158 476 4.47750 2.48035 13CysHa 4HcyHga 5.34620e+05 4.09515e+06 17.04454 30.74661 1.00000 None parabolic box sum 159 482 2.85995 2.47949 13CysHb* 4HcyHga 1.16643e+06 8.53173e+06 23.98431 32.35872 1.00000 None parabolic box sum 160 478 4.11706 2.63801 3IleHa 4HcyHgb 1.78014e+05 1.03883e+06 13.98146 27.74062 1.00000 None parabolic box sum 161 160 8.29471 2.64073 4HcyH 4HcyHgb 5.22079e+05 3.75101e+06 18.18255 37.02929 1.00000 None parabolic box sum 162 566 1.91393 2.64126 4HcyHba 4HcyHgb 3.17993e+06 2.52495e+07 64.41116 37.56648 1.00000 None parabolic box sum 163 565 1.95453 2.64112 4HcyHbb 4HcyHgb 3.49825e+06 2.69646e+07 62.41322 37.03296 1.00000 None parabolic box sum 164 346 7.78486 2.64987 5HisH 4HcyHgb 3.00248e+05 1.75551e+06 10.60158 44.22740 1.00000 None parabolic box sum 165 474 4.47700 2.64255 13CysHa 4HcyHgb 5.78278e+05 4.16230e+06 21.04759 35.40406 1.00000 None parabolic box sum 166 477 2.85925 2.64472 13CysHb* 4HcyHgb 1.82921e+06 1.40567e+07 29.51205 46.79167 1.00000 None parabolic box sum 167 344 7.78054 4.53173 5HisH 5HisHa 4.35693e+05 2.63226e+06 10.61469 76.29445 1.00000 None parabolic box sum 168 576 2.91896 4.54198 5HisHba 5HisHa 4.87963e+06 3.28760e+07 54.57997 29.38474 1.00000 None parabolic box sum 169 577 2.94878 4.54226 5HisHbb 5HisHa 7.57240e+06 5.52433e+07 47.47570 42.05973 1.00000 None None box sum 170 165 7.97988 4.54282 6ValH 5HisHa 2.28381e+06 1.63082e+07 19.49251 32.49984 1.00000 None parabolic box sum 171 370 7.78255 2.95504 5HisH 5HisHbb 1.47798e+06 9.21803e+06 10.90556 67.37668 1.00000 None parabolic box sum 172 343 6.85629 2.94664 5HisHd2 5HisHbb 5.96392e+06 4.00835e+07 11.89023 68.62629 1.00000 None None box sum 173 98 7.97993 2.94328 6ValH 5HisHbb 5.23013e+05 4.07270e+06 20.89232 58.76895 1.00000 None None box sum 174 436 3.90210 2.94353 6ValHa 5HisHbb 4.35748e+05 3.02111e+06 22.49360 84.84237 1.00000 None parabolic box sum 175 798 4.53849 3.89906 None 6ValHa 3.37112e+05 1.55277e+06 122.70033 12.47827 1.00000 None parabolic box sum 176 440 2.91748 3.90107 5HisHba 6ValHa 1.87009e+05 1.20682e+06 20.37585 38.18290 1.00000 None parabolic box sum 177 438 2.95182 3.90423 5HisHbb 6ValHa 2.30156e+05 1.66300e+06 26.37148 31.76382 1.00000 None parabolic box sum 178 573 1.87256 3.90338 6ValHb 6ValHa 2.17292e+06 1.63169e+07 29.03879 33.25685 1.00000 None parabolic box sum 179 645 0.69426 3.90254 6ValHga* 6ValHa 4.87810e+06 3.32272e+07 15.79523 32.91743 1.00000 None parabolic box sum 180 643 0.73268 3.90382 6ValHgb* 6ValHa 4.00563e+06 2.78647e+07 16.42048 31.46794 1.00000 None parabolic box sum 181 100 8.52931 3.90297 7HisH 6ValHa 5.58618e+05 3.99527e+06 20.74331 32.23072 1.00000 None parabolic box sum 182 439 2.96460 3.90367 7HisHba 6ValHa 2.11157e+05 1.50856e+06 29.83391 31.10439 1.00000 None parabolic box sum 183 471 3.00501 3.90153 7HisHbb 6ValHa 1.58216e+05 1.09986e+06 18.81182 33.28833 1.00000 None parabolic box sum 184 170 6.85295 3.90083 7HisHd2 6ValHa 4.58371e+05 2.50425e+06 11.54602 30.36155 1.00000 None parabolic box sum 185 531 4.47778 3.89990 13CysHa 6ValHa 3.62116e+05 1.83303e+06 121.66202 18.19122 1.00000 None parabolic box sum 186 441 2.85967 3.90213 13CysHb* 6ValHa 2.72685e+05 1.99575e+06 27.29535 33.41633 1.00000 None parabolic box sum 187 764 7.78369 1.86876 5HisH 6ValHb 1.69673e+05 1.05430e+06 12.01928 131.84284 1.00000 None parabolic box sum 188 166 7.97938 1.86726 6ValH 6ValHb 1.19295e+06 8.90188e+06 20.85850 36.66049 1.00000 None parabolic box sum 189 25 0.69464 1.86817 6ValHga* 6ValHb 1.01472e+07 6.45282e+07 12.93123 37.57750 1.00000 None None box sum 190 24 0.73771 1.86817 6ValHgb* 6ValHb 1.14485e+07 6.65799e+07 11.27899 36.42966 1.00000 None None box sum 191 356 6.85371 1.86756 7HisHd2 6ValHb 5.94945e+05 3.79507e+06 11.24918 118.42185 1.00000 None parabolic box sum 192 350 6.85454 0.70216 None 6ValHga* 1.61140e+06 1.01112e+07 11.77728 57.14162 1.00000 None parabolic box sum 193 407 2.54513 0.70428 None 6ValHga* 2.40477e+05 1.78976e+06 19.26243 53.78624 1.00000 None parabolic box sum 194 388 3.90232 0.69918 6ValHa 6ValHga* 6.97251e+06 5.13248e+07 19.28031 57.27120 1.00000 None parabolic box sum 195 413 1.86509 0.69966 6ValHb 6ValHga* 5.76908e+06 4.48146e+07 28.26273 58.80829 1.00000 None parabolic box sum 196 400 3.00187 0.69947 11TrpHba 6ValHga* 5.67853e+05 4.06911e+06 24.28293 53.55069 1.00000 None parabolic box sum 197 795 3.09835 0.69676 11TrpHbb 6ValHga* 2.53163e+05 1.26683e+06 10.65373 50.15859 1.00000 None parabolic box sum 198 523 4.25081 0.70338 12ProHa 6ValHga* 6.83660e+05 1.61135e+06 27.10998 20.02839 1.00000 None parabolic box sum 199 528 4.47676 0.70188 13CysHa 6ValHga* 2.63458e+05 1.89431e+06 37.66537 21.61165 1.00000 None parabolic box sum 200 402 2.85986 0.70234 13CysHb* 6ValHga* 5.96484e+05 4.39188e+06 23.88000 61.00429 1.00000 None parabolic box sum 201 158 7.73694 0.70099 (8Arg/7His)H 6ValHga* 9.36112e+05 5.69728e+06 12.44217 55.40045 1.00000 None parabolic box sum 202 349 6.85444 0.72538 None 6ValHgb* 1.63778e+06 1.03600e+07 11.65599 56.75184 1.00000 None parabolic box sum 203 404 2.54745 0.72737 None 6ValHgb* 2.37436e+05 1.58397e+06 18.12637 48.35815 1.00000 None parabolic box sum 204 167 7.97961 0.73148 6ValH 6ValHgb* 1.55119e+06 1.14020e+07 19.86399 51.29227 1.00000 None parabolic box sum 205 387 3.90236 0.72790 6ValHa 6ValHgb* 6.06686e+06 4.49920e+07 19.35482 60.72625 1.00000 None parabolic box sum 206 412 1.86100 0.72894 6ValHb 6ValHgb* 5.72522e+06 4.53949e+07 27.47893 59.30247 1.00000 None parabolic box sum 207 398 3.00096 0.72796 11TrpHba 6ValHgb* 5.29386e+05 4.24383e+06 87.59201 55.11454 1.00000 None parabolic box sum 208 794 3.09817 0.71775 11TrpHbb 6ValHgb* 2.35922e+05 1.14322e+06 11.27481 51.74605 1.00000 None parabolic box sum 209 522 4.25270 0.73313 12ProHa 6ValHgb* 5.40682e+05 6.25819e+05 40.82680 13.67017 1.00000 None parabolic box sum 210 527 4.47674 0.73430 13CysHa 6ValHgb* 4.06556e+05 -4.00475e+06 143.57030 14.72883 1.00000 None parabolic box sum 211 397 2.85993 0.72966 13CysHb* 6ValHgb* 8.01629e+05 5.92155e+06 24.78302 53.63201 1.00000 None parabolic box sum 212 157 7.73681 0.72562 (8Arg/7His)H 6ValHgb* 8.75297e+05 5.27382e+06 11.66254 56.96850 1.00000 None parabolic box sum 213 575 2.95505 4.52470 7HisHba 7HisHa 6.67607e+06 5.47525e+07 30.92766 47.77583 1.00000 None None box sum 214 574 3.01023 4.52554 7HisHbb 7HisHa 6.07904e+06 4.05536e+07 16.56950 33.63247 1.00000 None None box sum 215 173 7.73703 2.95597 (7His/8Arg)(He1/H) 7HisHba 1.84281e+06 1.17624e+07 12.73006 85.43308 1.00000 None parabolic box sum 216 285 7.08847 2.96678 (14Trp/11Trp)Hh2 7HisHba 4.82852e+05 3.54560e+06 22.29869 88.81049 1.00000 None parabolic box sum 217 437 3.90369 2.99759 6ValHa 7HisHbb 2.54561e+05 1.92743e+06 19.51754 168.81599 1.00000 None parabolic box sum 218 169 6.85211 3.00937 7HisHd2 7HisHbb 4.61621e+06 2.73110e+07 10.53184 106.35068 1.00000 None parabolic box sum 219 284 7.08836 3.00377 (11Trp/14Trp)Hh2 7HisHbb 4.70016e+05 3.52350e+06 32.53937 90.28988 1.00000 None parabolic box sum 220 526 0.69486 4.53577 6ValHga* 8ArgHa 1.08811e+06 7.71106e+06 16.08789 53.63988 1.00000 None parabolic box sum 221 525 0.73005 4.53419 6ValHgb* 8ArgHa 1.04714e+06 7.52802e+06 16.79063 32.53132 1.00000 None parabolic box sum 222 581 1.33087 4.53410 8ArgHba 8ArgHa 1.32382e+06 9.81273e+06 39.14893 32.96464 1.00000 None parabolic box sum 223 580 1.47877 4.53403 8ArgHbb 8ArgHa 1.80471e+06 1.37663e+07 40.96627 33.41580 1.00000 None parabolic box sum 224 579 2.49738 4.53399 8ArgHda 8ArgHa 7.81499e+05 5.89528e+06 28.03266 39.52169 1.00000 None parabolic box sum 225 578 2.63486 4.53357 8ArgHdb 8ArgHa 1.24882e+06 9.68814e+06 39.42370 34.50908 1.00000 None parabolic box sum 226 583 0.99358 4.53351 8ArgHga 8ArgHa 5.68325e+05 4.33143e+06 40.37917 32.40489 1.00000 None parabolic box sum 227 582 1.10303 4.53385 8ArgHgb 8ArgHa 9.04982e+05 6.90092e+06 33.09906 32.80411 1.00000 None parabolic box sum 228 486 4.17594 4.53491 9ProHa 8ArgHa 6.55911e+05 4.90123e+06 24.99640 28.79350 1.00000 None parabolic box sum 229 432 2.14098 4.53538 9ProHbb 8ArgHa 1.95372e+05 1.47773e+06 27.53675 34.62135 1.00000 None parabolic box sum 230 102 3.48597 4.53373 9ProHda 8ArgHa 8.02435e+06 6.06615e+07 24.66977 32.91271 1.00000 None parabolic box sum 231 101 3.53811 4.53373 9ProHdb 8ArgHa 8.59073e+06 6.15088e+07 21.58701 32.88438 1.00000 None parabolic box sum 232 431 1.86458 4.53450 9ProHga 8ArgHa 7.43022e+05 5.87225e+06 45.63332 37.61737 1.00000 None parabolic box sum 233 202 7.67138 4.53322 11TrpH 8ArgHa 3.20081e+05 2.51835e+06 21.54619 35.67423 1.00000 None parabolic box sum 234 352 6.85263 1.31986 7HisHd2 8ArgHba 6.59579e+05 3.85562e+06 10.99646 44.34124 1.00000 None parabolic box sum 235 179 7.73658 1.32220 8ArgH 8ArgHba 1.05325e+06 7.52163e+06 17.69423 39.71002 1.00000 None parabolic box sum 236 748 2.49927 1.32089 8ArgHda 8ArgHba 5.96507e+05 4.58302e+06 32.50003 45.18533 1.00000 None parabolic box sum 237 749 2.63426 1.32324 8ArgHdb 8ArgHba 6.66095e+05 5.48637e+06 39.56378 45.94234 1.00000 None parabolic box sum 238 633 0.98938 1.31559 8ArgHga 8ArgHba 2.19926e+06 1.81177e+07 130.46205 48.80459 1.00000 None parabolic box sum 239 632 1.10513 1.31499 8ArgHgb 8ArgHba 3.78106e+06 3.03836e+07 115.73374 48.48458 1.00000 None parabolic box sum 240 449 3.48631 1.32200 9ProHda 8ArgHba 7.56998e+05 5.80166e+06 21.82543 39.04692 1.00000 None parabolic box sum 241 448 3.53826 1.32327 9ProHdb 8ArgHba 1.03535e+06 7.85353e+06 24.87957 38.96456 1.00000 None parabolic box sum 242 88 8.60685 1.32396 10AspH 8ArgHba 4.63840e+05 3.52618e+06 19.52142 41.79061 1.00000 None None box sum 243 149 6.94986 1.32517 11Trp(Hz3/Hd1) 8ArgHba 1.06594e+06 6.28706e+06 10.73688 44.53849 1.00000 None None box sum 244 210 7.67187 1.32322 11TrpH 8ArgHba 7.88435e+05 5.98076e+06 18.57191 40.27030 1.00000 None parabolic box sum 245 707 9.82958 1.32159 11TrpHe1 8ArgHba 2.38111e+05 1.36487e+06 11.54825 39.48339 1.00000 None parabolic box sum 246 225 7.34038 1.32121 11TrpHe3 8ArgHba 6.77875e+05 4.70690e+06 21.65973 41.74549 1.00000 None parabolic box sum 247 778 2.54523 1.33685 15TyrHba 8ArgHba 2.13762e+05 1.65788e+06 174.82400 62.66991 1.00000 None parabolic box sum 248 353 6.85382 1.48228 None 8ArgHbb 4.43695e+05 2.65901e+06 11.74390 74.55958 1.00000 None parabolic box sum 249 178 7.73582 1.48428 8ArgH 8ArgHbb 6.39465e+05 4.53750e+06 17.71063 45.21471 1.00000 None parabolic box sum 250 740 2.50026 1.48670 8ArgHda 8ArgHbb 6.85433e+05 5.31308e+06 31.33535 42.28216 1.00000 None parabolic box sum 251 738 2.63866 1.48968 8ArgHdb 8ArgHbb 1.07217e+06 8.39631e+06 36.33261 42.08177 1.00000 None parabolic box sum 252 631 0.97467 1.48498 8ArgHga 8ArgHbb 1.47425e+06 1.13743e+07 27.04620 39.05374 1.00000 None None box sum 253 630 1.10501 1.48450 8ArgHgb 8ArgHbb 1.78470e+06 1.36784e+07 23.12541 43.01556 1.00000 None parabolic box sum 254 447 3.47782 1.49276 9ProHda 8ArgHbb 1.23773e+06 9.93541e+06 52.46580 43.61729 1.00000 None parabolic box sum 255 446 3.53872 1.48627 9ProHdb 8ArgHbb 1.41155e+06 1.06154e+07 23.28455 39.27460 1.00000 None parabolic box sum 256 89 8.60685 1.48668 10AspH 8ArgHbb 7.62390e+05 5.80013e+06 19.39043 38.77623 1.00000 None None box sum 257 209 7.67163 1.48580 11TrpH 8ArgHbb 8.84560e+05 6.58121e+06 18.08286 41.72241 1.00000 None parabolic box sum 258 706 9.83135 1.49014 11TrpHe1 8ArgHbb 2.89862e+05 1.77321e+06 10.45629 53.42636 1.00000 None parabolic box sum 259 227 7.34447 1.49183 11TrpHe3 8ArgHbb 8.99048e+05 7.00086e+06 20.99961 44.52328 1.00000 None parabolic box sum 260 176 7.73635 2.49101 8ArgH 8ArgHda 4.09980e+05 2.37189e+06 12.35515 50.36896 1.00000 None parabolic box sum 261 420 1.32521 2.49848 8ArgHba 8ArgHda 4.56452e+05 3.28668e+06 36.53169 40.06938 1.00000 None parabolic box sum 262 419 1.48137 2.49809 8ArgHbb 8ArgHda 4.14322e+05 3.09419e+06 46.05472 42.50093 1.00000 None parabolic box sum 263 585 0.98431 2.49174 8ArgHga 8ArgHda 8.82140e+05 6.96444e+06 37.52470 39.55474 1.00000 None parabolic box sum 264 587 1.10229 2.49127 8ArgHgb 8ArgHda 1.35116e+06 1.07779e+07 30.33459 37.83298 1.00000 None parabolic box sum 265 783 3.48781 2.48782 9ProHda 8ArgHda 1.10693e+05 5.35729e+05 19.93537 21.54660 1.00000 None parabolic box sum 266 782 3.53931 2.48890 9ProHdb 8ArgHda 1.33056e+05 8.33271e+05 20.93256 51.20833 1.00000 None parabolic box sum 267 719 9.83068 2.49543 11TrpHe1 8ArgHda 4.26776e+05 2.70149e+06 11.88420 65.84483 1.00000 None parabolic box sum 268 175 7.73688 2.64324 8ArgH 8ArgHdb 4.44560e+05 2.62921e+06 11.77430 42.79943 1.00000 None parabolic box sum 269 572 4.53388 2.64334 8ArgHa 8ArgHdb 7.39930e+05 5.53745e+06 24.13929 35.53626 1.00000 None parabolic box sum 270 421 1.32852 2.64218 8ArgHba 8ArgHdb 6.16475e+05 4.63595e+06 34.33764 37.67770 1.00000 None parabolic box sum 271 418 1.48373 2.64482 8ArgHbb 8ArgHdb 7.81865e+05 6.15679e+06 45.56775 39.58464 1.00000 None parabolic box sum 272 584 0.97822 2.64007 8ArgHga 8ArgHdb 5.88214e+05 4.59289e+06 55.93657 37.29002 1.00000 None parabolic box sum 273 588 1.10173 2.64225 8ArgHgb 8ArgHdb 1.30550e+06 1.00711e+07 31.80861 35.41455 1.00000 None parabolic box sum 274 445 3.48387 2.64851 9ProHda 8ArgHdb 3.61307e+05 2.82247e+06 50.91727 42.84664 1.00000 None parabolic box sum 275 444 3.53829 2.64888 9ProHdb 8ArgHdb 3.67773e+05 2.79590e+06 23.02051 40.54729 1.00000 None parabolic box sum 276 718 9.83037 2.65354 11TrpHe1 8ArgHdb 6.88588e+05 4.10159e+06 10.77548 46.38773 1.00000 None parabolic box sum 277 139 6.85617 0.98930 None 8ArgHga 5.30915e+05 3.35112e+06 11.57641 40.47228 1.00000 None parabolic box sum 278 768 7.78637 0.99555 None 8ArgHga 2.09719e+05 9.58761e+05 7.98970 79.62727 1.00000 None parabolic box sum 279 182 7.73751 0.98828 8ArgH 8ArgHga 4.78123e+05 3.19000e+06 14.67139 45.46232 1.00000 None parabolic box sum 280 755 1.50053 0.99009 8ArgHbb 8ArgHga 1.78330e+06 1.27152e+07 24.03498 41.89920 1.00000 None parabolic box sum 281 742 2.49998 0.99041 8ArgHda 8ArgHga 1.41252e+06 1.05733e+07 28.96309 42.93530 1.00000 None parabolic box sum 282 466 3.48732 0.99257 9ProHda 8ArgHga 2.01979e+05 1.49976e+06 24.12975 40.83425 1.00000 None parabolic box sum 283 467 3.53978 0.98762 9ProHdb 8ArgHga 2.61726e+05 2.02491e+06 30.60102 39.45769 1.00000 None parabolic box sum 284 198 8.60817 0.98958 10AspH 8ArgHga 2.37961e+05 1.86946e+06 20.66016 43.44679 1.00000 None parabolic box sum 285 212 7.67283 0.98914 11TrpH 8ArgHga 4.44254e+05 3.38077e+06 18.67831 41.76281 1.00000 None parabolic box sum 286 504 2.96709 0.98701 11TrpHba 8ArgHga 4.94807e+05 3.88547e+06 35.77888 165.71295 1.00000 None parabolic box sum 287 551 3.00187 0.98902 11TrpHba 8ArgHga 6.53604e+05 4.98797e+06 22.10438 48.77363 1.00000 None parabolic box sum 288 550 3.09926 0.98954 11TrpHbb 8ArgHga 4.36871e+05 2.97269e+06 15.44654 40.71202 1.00000 None parabolic box sum 289 711 9.83203 0.98122 11TrpHe1 8ArgHga 1.77464e+05 1.06458e+06 11.96921 40.85314 1.00000 None parabolic box sum 290 138 6.95060 0.98917 11TrpHz3 8ArgHga 5.50659e+05 3.52565e+06 12.71725 44.30767 1.00000 None parabolic box sum 291 503 2.96818 1.11167 None 8ArgHgb 6.09267e+05 4.78697e+06 67.95824 88.69455 1.00000 None parabolic box sum 292 766 7.78470 1.11344 None 8ArgHgb 1.97571e+05 9.76611e+05 8.87752 129.90390 1.00000 None parabolic box sum 293 351 6.85278 1.11017 7HisHd2 8ArgHgb 9.11961e+05 5.09428e+06 10.30475 39.64078 1.00000 None parabolic box sum 294 180 7.73768 1.10985 8ArgH 8ArgHgb 6.77954e+05 4.69052e+06 16.16567 77.13224 1.00000 None parabolic box sum 295 753 1.49188 1.11682 8ArgHbb 8ArgHgb 1.51060e+06 1.26822e+07 29.00422 88.69350 1.00000 None parabolic box sum 296 741 2.49851 1.10999 8ArgHda 8ArgHgb 1.68178e+06 1.24805e+07 27.13442 39.43356 1.00000 None parabolic box sum 297 743 2.63413 1.11149 8ArgHdb 8ArgHgb 1.45480e+06 1.04150e+07 34.28400 39.36169 1.00000 None parabolic box sum 298 744 2.65289 1.11048 8ArgHdb 8ArgHgb 1.25696e+06 8.53756e+06 37.19270 37.56544 1.00000 None parabolic box sum 299 465 3.48805 1.10771 9ProHda 8ArgHgb 2.66476e+05 1.99730e+06 24.09339 45.79650 1.00000 None parabolic box sum 300 785 8.60370 1.11421 10AspH 8ArgHgb 1.60674e+05 1.16903e+06 21.46661 44.01756 1.00000 None parabolic box sum 301 211 7.67274 1.11115 11TrpH 8ArgHgb 2.43801e+05 1.87192e+06 20.38151 47.96050 1.00000 None parabolic box sum 302 710 9.82840 1.10912 11TrpHe1 8ArgHgb 1.32890e+05 8.73117e+05 13.19952 67.59911 1.00000 None parabolic box sum 303 249 7.33625 1.11152 11TrpHe3 8ArgHgb 3.43196e+05 2.67888e+06 26.48205 50.05682 1.00000 None None box sum 304 147 6.95097 1.10995 11TrpHz3 8ArgHgb 5.65350e+05 3.65184e+06 13.50373 48.33874 1.00000 None None box sum 305 223 7.34549 1.11524 14TrpHz2 8ArgHgb 4.14676e+05 2.96028e+06 24.13064 80.58520 1.00000 None parabolic box sum 306 683 0.73104 4.16792 None 9ProHa 7.11840e+05 4.93847e+06 42.58394 88.05506 1.00000 None parabolic box sum 307 369 7.73710 4.17677 8ArgH 9ProHa 4.46181e+05 2.44540e+06 10.88411 31.73339 1.00000 None parabolic box sum 308 591 1.83618 4.17774 9ProHba 9ProHa 2.35401e+06 1.82367e+07 57.81233 34.33859 1.00000 None parabolic box sum 309 32 2.13930 4.18022 9ProHbb 9ProHa 3.91676e+06 2.90409e+07 30.65705 30.17217 1.00000 None None box sum 310 30 3.48316 4.17970 9ProHda 9ProHa 6.62349e+05 4.88330e+06 23.92232 31.43017 1.00000 None None box sum 311 597 3.53807 4.17804 9ProHdb 9ProHa 6.09065e+05 4.34110e+06 20.80381 31.12643 1.00000 None parabolic box sum 312 592 1.86222 4.17826 9ProHga 9ProHa 2.05474e+06 1.61151e+07 60.76574 32.82510 1.00000 None None box sum 313 93 8.60743 4.17920 10AspH 9ProHa 3.11211e+06 2.26346e+07 19.70544 31.30322 1.00000 None None box sum 314 203 7.67148 4.17720 11TrpH 9ProHa 8.04286e+05 5.68584e+06 18.34482 30.87462 1.00000 None parabolic box sum 315 253 7.34493 1.83826 None 9ProHba 5.44085e+05 4.36026e+06 19.48953 56.78594 1.00000 None parabolic box sum 316 197 8.60801 1.82860 10AspH 9ProHba 1.06688e+06 8.59329e+06 20.14503 77.10234 1.00000 None None box sum 317 208 7.67079 1.82947 11TrpH 9ProHba 3.49880e+05 2.57296e+06 17.96573 73.74906 1.00000 None parabolic box sum 318 548 2.54138 1.84316 15TyrHba 9ProHba 2.06903e+05 1.13159e+06 11.30462 42.70290 1.00000 None parabolic box sum 319 547 2.65500 1.84601 15TyrHbb 9ProHba 2.14749e+05 1.47143e+06 24.03080 171.37659 1.00000 None parabolic box sum 320 664 1.83481 2.13582 9ProHba 9ProHbb 1.40973e+07 1.11566e+08 58.22599 39.05007 1.00000 None parabolic box sum 321 731 3.48744 2.13598 9ProHda 9ProHbb 1.17798e+06 8.51760e+06 25.45178 37.33566 1.00000 None parabolic box sum 322 730 3.53833 2.13558 9ProHdb 9ProHbb 1.06471e+06 7.69539e+06 19.25409 37.97620 1.00000 None parabolic box sum 323 665 1.86681 2.13485 9ProHga 9ProHbb 9.55564e+06 7.89419e+07 66.10870 38.56061 1.00000 None None box sum 324 195 8.60578 2.13698 10AspH 9ProHbb 5.27392e+05 3.72561e+06 20.30015 37.04135 1.00000 None parabolic box sum 325 791 7.66869 2.13418 11TrpH 9ProHbb 1.87979e+05 1.32072e+06 16.63506 35.42714 1.00000 None parabolic box sum 326 186 7.73663 3.48148 8ArgH 9ProHda 4.04059e+05 2.90363e+06 17.90196 37.09959 1.00000 None parabolic box sum 327 373 1.33378 3.48381 8ArgHba 9ProHda 3.34889e+05 2.63479e+06 38.89799 88.26227 1.00000 None parabolic box sum 328 443 2.65407 3.46007 8ArgHdb 9ProHda 2.81175e+05 2.01375e+06 25.88093 45.09825 1.00000 None parabolic box sum 329 590 1.83605 3.48412 9ProHba 9ProHda 3.06295e+06 2.45920e+07 57.24132 45.57616 1.00000 None None box sum 330 33 2.13843 3.49107 9ProHbb 9ProHda 8.76315e+05 6.84992e+06 28.81289 38.70540 1.00000 None None box sum 331 34 1.85954 3.49107 9ProHga 9ProHda 3.16923e+06 2.64021e+07 52.60944 87.99997 1.00000 None None box sum 332 191 8.60705 3.48240 10AspH 9ProHda 5.48079e+05 4.12456e+06 19.76624 92.40404 1.00000 None parabolic box sum 333 594 0.73921 3.47964 (6Val/3Ile)(Hgb*/Hd1*) 9ProHda 4.53246e+05 3.34570e+06 16.32392 28.63770 1.00000 None parabolic box sum 334 185 7.73560 3.54373 8ArgH 9ProHdb 2.60506e+05 1.75488e+06 16.13915 36.78010 1.00000 None parabolic box sum 335 372 1.32997 3.54137 8ArgHba 9ProHdb 5.88456e+05 4.47063e+06 43.52331 35.59449 1.00000 None parabolic box sum 336 374 1.47823 3.54031 8ArgHbb 9ProHdb 6.83249e+05 5.27048e+06 45.96353 38.35654 1.00000 None parabolic box sum 337 442 2.65768 3.54271 8ArgHdb 9ProHdb 1.92990e+05 1.22276e+06 35.99286 29.99275 1.00000 None parabolic box sum 338 589 1.83661 3.54315 9ProHba 9ProHdb 2.91639e+06 2.29498e+07 57.41656 88.42753 1.00000 None None box sum 339 35 2.13841 3.54299 9ProHbb 9ProHdb 6.33543e+05 4.85328e+06 27.72570 85.82076 1.00000 None None box sum 340 36 1.85707 3.54424 9ProHga 9ProHdb 3.48359e+06 2.84547e+07 51.35715 84.40065 1.00000 None None box sum 341 190 8.60719 3.54234 10AspH 9ProHdb 1.31295e+06 9.74237e+06 19.55375 34.71578 1.00000 None parabolic box sum 342 204 7.67104 3.54147 11TrpH 9ProHdb 2.02624e+05 1.57359e+06 19.03892 39.85586 1.00000 None parabolic box sum 343 596 0.73689 3.53969 (3Ile/6Val)(Hd1*/Hgb*) 9ProHdb 2.91725e+05 1.92054e+06 14.78970 22.92632 1.00000 None parabolic box sum 344 733 3.48808 1.86942 9ProHda 9ProHga 4.66374e+06 3.54221e+07 23.02229 54.02494 1.00000 None parabolic box sum 345 732 3.53965 1.87022 9ProHdb 9ProHga 4.36401e+06 3.48864e+07 29.14190 54.34127 1.00000 None parabolic box sum 346 196 8.60688 1.86394 10AspH 9ProHga 1.22005e+06 9.86093e+06 20.37704 72.93067 1.00000 None parabolic box sum 347 187 7.67127 8.60699 11TrpH 10AspH 4.37624e+06 3.16150e+07 18.23574 33.71824 1.00000 None parabolic box sum 348 189 8.60719 4.38687 10AspH 10AspHa 1.81445e+06 1.71658e+07 28.18406 31.69248 1.00000 None None box sum 349 84 7.67113 4.38866 11TrpH 10AspHa 1.96166e+06 1.44541e+07 18.51529 34.31813 1.00000 None None box sum 350 511 4.91158 4.37964 11TrpHa 10AspHa 1.99484e+05 1.40223e+06 16.94173 35.42400 1.00000 None parabolic box sum 351 237 6.95127 4.39666 11TrpHd1 10AspHa 5.29725e+05 3.35417e+06 12.01510 47.03247 1.00000 None parabolic box sum 352 194 8.60582 2.52989 10AspH 10AspHba 1.86421e+06 1.35991e+07 20.20583 37.71547 1.00000 None parabolic box sum 353 96 7.67155 2.53225 11TrpH 10AspHba 6.64875e+05 5.13953e+06 56.27960 38.90003 1.00000 None None box sum 354 193 8.60571 2.67039 10AspH 10AspHbb 1.52390e+06 1.11243e+07 20.15159 38.03706 1.00000 None parabolic box sum 355 97 7.67328 2.66852 11TrpH 10AspHbb 7.32926e+05 5.53262e+06 21.36439 40.81170 1.00000 None None box sum 356 168 8.60713 7.67111 10AspH 11TrpH 3.93753e+06 2.89238e+07 19.94476 32.29472 1.00000 None parabolic box sum 357 510 4.38361 4.91951 10AspHa 11TrpHa 3.37012e+05 2.32066e+06 26.48115 34.83985 1.00000 None parabolic box sum 358 201 7.67437 4.91353 11TrpH 11TrpHa 3.07526e+06 2.09795e+07 16.58410 36.26677 1.00000 None parabolic box sum 359 72 2.98874 4.91494 11TrpHba 11TrpHa 1.91336e+06 1.64315e+07 56.23400 39.97259 1.00000 None None box sum 360 495 3.00381 4.91229 11TrpHba 11TrpHa 4.22977e+06 3.08400e+07 40.77613 36.63898 1.00000 None parabolic box sum 361 71 3.11310 4.91517 11TrpHbb 11TrpHa 5.42761e+05 8.79525e+06 147.82012 29.96993 1.00000 None None box sum 362 235 6.95091 4.91222 11TrpHd1 11TrpHa 8.99027e+06 4.96119e+07 10.15663 35.77863 1.00000 None parabolic box sum 363 699 9.83075 4.91123 11TrpHe1 11TrpHa 4.01007e+05 2.39118e+06 11.31676 36.21799 1.00000 None parabolic box sum 364 120 7.34302 4.91366 11TrpHe3 11TrpHa 1.33913e+06 1.05282e+07 20.08021 35.78912 1.00000 None parabolic box sum 365 26 3.45413 4.91239 12ProHdb 11TrpHa 4.61627e+06 3.58867e+07 29.34456 36.02309 1.00000 None parabolic box sum 366 490 1.50639 4.91516 12ProHga 11TrpHa 2.06167e+05 1.53012e+06 34.62255 37.76820 1.00000 None parabolic box sum 367 491 1.63476 4.91504 12ProHgb 11TrpHa 1.82619e+05 1.39738e+06 34.28876 34.66856 1.00000 None parabolic box sum 368 493 2.53939 4.91614 15TyrHba 11TrpHa 2.08553e+05 1.26398e+06 13.70668 32.06967 1.00000 None parabolic box sum 369 492 2.65567 4.91938 15TyrHbb 11TrpHa 1.73334e+05 1.24155e+06 18.15379 41.97606 1.00000 None parabolic box sum 370 502 0.98868 2.97331 8ArgHga 11TrpHba 3.12268e+05 2.49499e+06 159.76071 54.71479 1.00000 None parabolic box sum 371 192 8.60862 2.98744 10AspH 11TrpHba 2.73420e+05 1.97850e+06 18.63509 47.60114 1.00000 None parabolic box sum 372 207 7.67166 2.98640 11TrpH 11TrpHba 5.46897e+06 4.09639e+07 18.46075 40.44657 1.00000 None parabolic box sum 373 240 6.95013 2.99065 11TrpHd1 11TrpHba 4.12615e+06 2.69595e+07 12.72231 60.33857 1.00000 None parabolic box sum 374 722 9.83109 2.99393 11TrpHe1 11TrpHba 3.75077e+05 2.42793e+06 11.79457 70.93980 1.00000 None parabolic box sum 375 108 7.34234 2.98657 11TrpHe3 11TrpHba 3.37861e+06 2.93931e+07 22.16965 54.78194 1.00000 None None box sum 376 430 1.33060 3.11038 8ArgHba 11TrpHbb 3.06139e+05 2.27458e+06 37.78398 36.34992 1.00000 None parabolic box sum 377 784 8.60709 3.10962 10AspH 11TrpHbb 1.45335e+05 1.05156e+06 20.20270 39.44562 1.00000 None parabolic box sum 378 206 7.67162 3.10964 11TrpH 11TrpHbb 3.14081e+06 2.34071e+07 18.52542 38.11260 1.00000 None parabolic box sum 379 239 6.95075 3.11060 11TrpHd1 11TrpHbb 3.87134e+06 2.22533e+07 10.57476 38.36598 1.00000 None parabolic box sum 380 721 9.83127 3.11317 11TrpHe1 11TrpHbb 3.18327e+05 1.89338e+06 11.04929 37.59691 1.00000 None parabolic box sum 381 107 7.34172 3.11275 11TrpHe3 11TrpHbb 2.96024e+06 2.45955e+07 20.81722 39.68012 1.00000 None None box sum 382 470 2.54365 3.11401 15TyrHba 11TrpHbb 4.67830e+05 3.54132e+06 19.38879 45.82588 1.00000 None parabolic box sum 383 497 2.65603 3.11276 15TyrHbb 11TrpHbb 4.48174e+05 3.58926e+06 39.41059 46.71246 1.00000 None parabolic box sum 384 500 2.49307 3.10484 (4Hcy/8Arg)(Hga/Hda) 11TrpHbb 4.56116e+05 3.60763e+06 38.62619 44.21166 1.00000 None parabolic box sum 385 670 8.60631 6.94846 10AspH 11TrpHd1 2.00286e+05 1.41412e+06 20.64824 27.73275 1.00000 None parabolic box sum 386 199 7.67256 6.95081 11TrpH 11TrpHd1 8.47192e+05 5.94927e+06 17.71510 28.72426 1.00000 None parabolic box sum 387 109 9.83309 6.95178 11TrpHe1 11TrpHd1 1.08076e+07 5.94162e+07 11.08721 28.88295 1.00000 None None box sum 388 200 7.67374 7.34285 11TrpH 11TrpHe3 2.45227e+05 1.54486e+06 16.28965 28.35284 1.00000 None parabolic box sum 389 214 9.83142 7.09066 11TrpHe1 11TrpHh2 4.05620e+05 2.35756e+06 11.39961 42.21606 1.00000 None parabolic box sum 390 111 9.83221 7.32535 11TrpHe1 11TrpHz2 3.90396e+06 2.19156e+07 10.90907 31.95058 1.00000 None None box sum 391 368 7.73707 4.25175 None 12ProHa 5.44364e+05 3.12516e+06 11.28644 41.82733 1.00000 None parabolic box sum 392 524 0.70285 4.25213 6ValHga* 12ProHa 5.00329e+05 2.84112e+06 15.96808 26.04719 1.00000 None parabolic box sum 393 792 7.67378 4.25213 11TrpH 12ProHa 1.89895e+05 1.35686e+06 19.60546 37.06916 1.00000 None parabolic box sum 394 648 1.18165 4.25082 12ProHba 12ProHa 8.02563e+05 5.99842e+06 45.73703 32.51191 1.00000 None parabolic box sum 395 652 1.82806 4.25072 12ProHbb 12ProHa 2.87738e+06 2.15538e+07 34.18922 32.64621 1.00000 None parabolic box sum 396 655 3.01262 4.25135 12ProHda 12ProHa 3.61698e+05 2.83031e+06 38.72633 82.26708 1.00000 None parabolic box sum 397 656 3.45461 4.25007 12ProHdb 12ProHa 3.76653e+05 2.96185e+06 29.97994 34.06789 1.00000 None parabolic box sum 398 650 1.50674 4.25059 12ProHga 12ProHa 4.14460e+05 3.06032e+06 25.94292 31.56867 1.00000 None parabolic box sum 399 651 1.63989 4.25070 12ProHgb 12ProHa 5.11551e+05 3.79732e+06 30.06339 33.25213 1.00000 None parabolic box sum 400 257 8.51814 4.25157 13CysH 12ProHa 5.36334e+05 3.88425e+06 25.80225 31.87294 1.00000 None parabolic box sum 401 473 2.85751 4.25010 13CysHb* 12ProHa 3.42968e+05 2.46302e+06 23.72921 32.27374 1.00000 None parabolic box sum 402 703 10.11841 4.24896 14TrpHe1 12ProHa 1.50977e+05 9.61895e+05 14.95138 29.72468 1.00000 None parabolic box sum 403 750 1.82913 1.16917 12ProHbb 12ProHba 6.11151e+06 4.83414e+07 43.21039 39.61140 1.00000 None parabolic box sum 404 752 1.50423 1.16828 12ProHga 12ProHba 2.49864e+06 1.96857e+07 25.80166 44.52223 1.00000 None parabolic box sum 405 751 1.64709 1.16861 12ProHgb 12ProHba 1.04084e+06 8.35223e+06 26.70884 43.15196 1.00000 None parabolic box sum 406 282 7.10971 1.17006 14TrpHd1 12ProHba 7.73225e+05 4.46526e+06 10.64479 40.77235 1.00000 None parabolic box sum 407 714 10.11699 1.16831 14TrpHe1 12ProHba 5.11481e+05 3.10548e+06 12.38070 39.22214 1.00000 None parabolic box sum 408 222 7.34573 1.17065 14TrpHz2 12ProHba 3.33507e+05 2.63557e+06 19.56820 86.77607 1.00000 None parabolic box sum 409 779 2.53533 1.16945 15TyrHba 12ProHba 2.53817e+05 2.01453e+06 23.81980 85.20277 1.00000 None parabolic box sum 410 311 6.70798 1.17227 15TyrHd* 12ProHba 3.13310e+05 1.99103e+06 17.76904 35.25822 1.00000 None parabolic box sum 411 628 1.16922 1.82935 12ProHba 12ProHbb 5.01973e+06 4.21538e+07 47.30225 38.44835 1.00000 None None box sum 412 659 1.50405 1.82816 12ProHga 12ProHbb 2.61155e+06 2.05697e+07 27.09925 41.63638 1.00000 None parabolic box sum 413 658 1.64324 1.82800 12ProHgb 12ProHbb 2.52233e+06 2.02656e+07 31.21793 52.79998 1.00000 None parabolic box sum 414 279 7.10870 1.83055 14TrpHd1 12ProHbb 7.09199e+05 4.05518e+06 10.11133 45.78758 1.00000 None parabolic box sum 415 715 10.11760 1.83019 14TrpHe1 12ProHbb 5.84603e+05 3.64962e+06 12.39307 43.04756 1.00000 None parabolic box sum 416 546 2.54045 1.81802 15TyrHba 12ProHbb 1.81203e+05 9.70516e+05 12.99798 45.63859 1.00000 None parabolic box sum 417 545 2.65419 1.81948 15TyrHbb 12ProHbb 1.98856e+05 1.38871e+06 25.44940 173.54217 1.00000 None parabolic box sum 418 603 1.16348 3.02193 12ProHba 12ProHda 5.27356e+05 4.19965e+06 50.16744 37.66931 1.00000 None parabolic box sum 419 637 1.82903 3.02288 12ProHbb 12ProHda 4.08202e+05 3.05385e+06 34.25777 35.50898 1.00000 None parabolic box sum 420 602 1.50285 3.02105 12ProHga 12ProHda 2.01555e+06 1.62547e+07 40.99429 41.43755 1.00000 None parabolic box sum 421 604 1.64599 3.02688 12ProHgb 12ProHda 9.07652e+05 7.50153e+06 41.79537 62.91281 1.00000 None None box sum 422 238 6.95067 3.45553 11Trp(Hz3/Hd1) 12ProHdb 1.45206e+06 8.14537e+06 10.30892 38.28047 1.00000 None parabolic box sum 423 205 7.67273 3.45665 11TrpH 12ProHdb 9.10783e+05 6.76855e+06 18.02742 38.75419 1.00000 None parabolic box sum 424 514 4.91214 3.45498 11TrpHa 12ProHdb 3.21968e+06 2.43766e+07 24.81312 36.14638 1.00000 None parabolic box sum 425 720 9.82900 3.45242 11TrpHe1 12ProHdb 1.84766e+05 1.15487e+06 11.84635 61.50581 1.00000 None parabolic box sum 426 228 7.34232 3.45568 11TrpHe3 12ProHdb 6.04468e+05 4.68477e+06 21.38019 36.29064 1.00000 None parabolic box sum 427 607 1.16826 3.45801 12ProHba 12ProHdb 3.26718e+05 2.59456e+06 34.76560 40.83950 1.00000 None parabolic box sum 428 608 3.02084 3.45458 12ProHda 12ProHdb 1.31390e+07 1.02516e+08 31.45635 36.59754 1.00000 None parabolic box sum 429 606 1.51014 3.45523 12ProHga 12ProHdb 1.44282e+06 1.11915e+07 35.09700 37.26903 1.00000 None parabolic box sum 430 605 1.63704 3.45316 12ProHgb 12ProHdb 1.57829e+06 1.24905e+07 42.10174 38.63091 1.00000 None parabolic box sum 431 496 2.53938 3.45676 15TyrHba 12ProHdb 2.16545e+05 1.43255e+06 18.60559 33.58473 1.00000 None parabolic box sum 432 515 4.91252 1.51574 11TrpHa 12ProHga 2.57337e+05 1.84998e+06 18.79722 49.10519 1.00000 None parabolic box sum 433 629 1.16400 1.50349 12ProHba 12ProHga 2.18260e+06 1.72159e+07 30.40195 36.91283 1.00000 None parabolic box sum 434 281 7.10814 1.50046 14TrpHd1 12ProHga 4.16257e+05 2.50574e+06 13.91351 49.72579 1.00000 None parabolic box sum 435 717 10.11689 1.50205 14TrpHe1 12ProHga 3.77741e+05 2.25438e+06 11.38538 42.92376 1.00000 None parabolic box sum 436 737 2.54494 1.49807 15TyrHba 12ProHga 4.88973e+05 3.78828e+06 64.42010 44.28826 1.00000 None parabolic box sum 437 226 7.34312 1.64561 11TrpHe3 12ProHgb 4.72079e+05 3.44340e+06 22.63427 45.36317 1.00000 None parabolic box sum 438 625 1.15689 1.63936 12ProHba 12ProHgb 1.30921e+06 9.95086e+06 24.33956 39.02489 1.00000 None parabolic box sum 439 736 3.02409 1.64195 12ProHda 12ProHgb 1.66191e+06 1.31223e+07 55.53782 42.33043 1.00000 None parabolic box sum 440 734 3.44998 1.64103 12ProHdb 12ProHgb 2.11000e+06 1.69252e+07 35.19833 40.36368 1.00000 None parabolic box sum 441 280 7.10616 1.64454 14TrpHd1 12ProHgb 3.73783e+05 2.13494e+06 29.65033 45.90352 1.00000 None parabolic box sum 442 716 10.11768 1.64319 14TrpHe1 12ProHgb 3.06469e+05 1.85712e+06 11.58245 43.70017 1.00000 None parabolic box sum 443 775 2.54493 1.64561 15TyrHba 12ProHgb 2.02747e+05 1.42964e+06 15.29336 44.89050 1.00000 None parabolic box sum 444 776 2.65099 1.64626 15TyrHbb 12ProHgb 1.00866e+05 7.62810e+05 49.39258 66.99843 1.00000 None parabolic box sum 445 728 1.91381 4.47458 4HcyHba 13CysHa 2.97614e+05 2.37982e+06 66.01453 217.76957 1.00000 None parabolic box sum 446 552 1.95848 4.47499 4HcyHbb 13CysHa 3.13859e+05 2.35226e+06 36.35705 148.75403 1.00000 None parabolic box sum 447 345 7.78088 4.47684 5HisH 13CysHa 3.01952e+05 1.91204e+06 13.82232 88.95790 1.00000 None parabolic box sum 448 434 3.90211 4.48037 6ValHa 13CysHa 3.18067e+05 2.23506e+06 18.18955 85.64764 1.00000 None parabolic box sum 449 686 0.73071 4.46964 6ValHgb* 13CysHa 5.42985e+05 3.79306e+06 17.68589 29.36428 1.00000 None parabolic box sum 450 236 6.94979 4.47904 11Trp(Hz3/Hd1) 13CysHa 5.91295e+05 3.47090e+06 10.96368 80.09102 1.00000 None parabolic box sum 451 797 9.82968 4.47819 11TrpHe1 13CysHa 1.53125e+05 8.95710e+05 10.53803 80.51647 1.00000 None parabolic box sum 452 609 2.85993 4.47825 13CysHbb 13CysHa 7.70780e+06 5.40909e+07 26.33393 32.12632 1.00000 None parabolic box sum 453 262 7.72865 4.47945 14TrpH 13CysHa 1.65244e+06 1.26836e+07 20.84970 80.78927 1.00000 None None box sum 454 532 3.14751 4.47724 14TrpHba 13CysHa 2.32583e+05 1.43844e+06 33.13422 32.25538 1.00000 None parabolic box sum 455 533 3.21772 4.47395 14TrpHbb 13CysHa 2.63160e+05 1.82290e+06 21.53158 36.64423 1.00000 None parabolic box sum 456 272 7.10948 4.47692 14TrpHd1 13CysHa 4.84572e+05 2.73940e+06 10.19865 40.14125 1.00000 None parabolic box sum 457 760 3.71961 2.85989 2SerHba 13CysHb* 1.72833e+05 1.31075e+06 39.84749 41.91547 1.00000 None parabolic box sum 458 519 3.73991 2.86189 2SerHbb 13CysHb* 2.47767e+05 1.60471e+06 31.36873 38.56271 1.00000 None parabolic box sum 459 376 1.91305 2.85397 4HcyHba 13CysHb* 1.21578e+06 9.73764e+06 63.31086 45.18900 1.00000 None parabolic box sum 460 375 1.95750 2.85408 4HcyHbb 13CysHb* 1.20231e+06 9.48909e+06 63.54630 44.50597 1.00000 None parabolic box sum 461 377 2.49034 2.85463 4HcyHga 13CysHb* 1.04798e+06 8.26104e+06 36.36897 48.07014 1.00000 None parabolic box sum 462 378 2.63109 2.85710 4HcyHgb 13CysHb* 1.18176e+06 9.29631e+06 39.60669 49.12932 1.00000 None parabolic box sum 463 763 7.78267 2.85745 5HisH 13CysHb* 2.28236e+05 1.31371e+06 10.20551 183.42993 1.00000 None parabolic box sum 464 435 3.90309 2.85698 6ValHa 13CysHb* 4.41234e+05 3.21724e+06 19.23859 46.77803 1.00000 None parabolic box sum 465 241 6.94969 2.85991 11Trp(Hz3/Hd1) 13CysHb* 4.96771e+05 3.05238e+06 13.36217 270.84602 1.00000 None parabolic box sum 466 521 4.25096 2.85872 12ProHa 13CysHb* 4.06216e+05 3.05791e+06 24.90938 31.89445 1.00000 None parabolic box sum 467 259 8.51763 2.85688 13CysH 13CysHb* 3.34148e+05 2.44807e+06 25.16329 41.06560 1.00000 None parabolic box sum 468 258 7.73226 2.85973 14TrpH 13CysHb* 6.34477e+05 4.92282e+06 21.61652 266.03748 1.00000 None parabolic box sum 469 274 7.10927 2.85686 14TrpHd1 13CysHb* 6.91430e+05 3.98126e+06 10.71870 40.97222 1.00000 None parabolic box sum 470 301 7.44089 2.85759 14TrpHe3 13CysHb* 2.85512e+05 1.99620e+06 19.91719 43.10160 1.00000 None parabolic box sum 471 538 0.69217 4.62523 6ValHga* 14TrpHa 4.78741e+05 2.70249e+06 15.76304 42.48204 1.00000 None parabolic box sum 472 535 2.86150 4.62912 13CysHb* 14TrpHa 2.36842e+05 1.68977e+06 30.21359 33.62460 1.00000 None parabolic box sum 473 260 7.72525 4.62994 14TrpH 14TrpHa 6.66826e+05 4.91480e+06 21.24757 37.06654 1.00000 None parabolic box sum 474 63 3.13569 4.62393 14TrpHba 14TrpHa 2.04608e+06 2.24940e+07 39.69371 32.80464 1.00000 None None box sum 475 615 3.14459 4.62734 14TrpHba 14TrpHa 4.98712e+06 3.42111e+07 16.51108 32.13262 1.00000 None None box sum 476 62 3.22704 4.62467 14TrpHbb 14TrpHa 2.34370e+06 2.19329e+07 33.58603 31.91281 1.00000 None None box sum 477 614 3.21698 4.62758 14TrpHbb 14TrpHa 5.12681e+06 3.41412e+07 15.82146 31.51936 1.00000 None None box sum 478 271 7.10901 4.62926 14TrpHd1 14TrpHa 2.20442e+06 1.14882e+07 9.78470 31.02308 1.00000 None parabolic box sum 479 305 7.43994 4.62996 14TrpHe3 14TrpHa 1.77017e+06 1.19076e+07 19.14412 32.04449 1.00000 None parabolic box sum 480 534 7.02144 4.62757 14TrpHz3 14TrpHa 1.94573e+05 1.31359e+06 18.53526 30.67631 1.00000 None parabolic box sum 481 99 7.63638 4.63003 15TyrH 14TrpHa 1.34508e+06 9.95006e+06 23.80013 31.44853 1.00000 None None box sum 482 762 2.54561 4.62572 15TyrHba 14TrpHa 1.27472e+05 9.07415e+05 31.02958 29.59248 1.00000 None parabolic box sum 483 536 2.65140 4.62575 15TyrHbb 14TrpHa 1.65458e+05 1.12969e+06 25.93696 33.52440 1.00000 None parabolic box sum 484 332 6.71383 4.62958 15TyrHd* 14TrpHa 3.21739e+05 2.25889e+06 18.22561 32.78366 1.00000 None parabolic box sum 485 286 7.08859 3.13326 None 14TrpHba 3.78271e+05 2.34455e+06 18.20326 47.54711 1.00000 None parabolic box sum 486 265 7.72953 3.13219 14TrpH 14TrpHba 8.80278e+05 6.74165e+06 20.89649 195.68734 1.00000 None parabolic box sum 487 4 7.11043 3.13951 14TrpHd1 14TrpHba 5.37288e+06 2.97063e+07 9.99421 37.83718 1.00000 None None box sum 488 724 10.11689 3.13307 14TrpHe1 14TrpHba 2.84459e+05 1.79804e+06 12.81194 46.14484 1.00000 None parabolic box sum 489 105 7.43999 3.13662 14TrpHe3 14TrpHba 3.09976e+06 2.15806e+07 19.24723 37.26221 1.00000 None parabolic box sum 490 295 7.63254 3.13654 15TyrH 14TrpHba 4.20593e+05 3.25832e+06 72.56567 44.94349 1.00000 None parabolic box sum 491 264 7.72831 3.22969 14TrpH 14TrpHbb 6.95395e+05 5.37085e+06 21.66122 84.38596 1.00000 None parabolic box sum 492 5 7.11043 3.22933 14TrpHd1 14TrpHbb 4.62467e+06 2.57199e+07 9.97245 38.04178 1.00000 None None box sum 493 723 10.11687 3.22566 14TrpHe1 14TrpHbb 2.06903e+05 1.29668e+06 12.27252 43.32141 1.00000 None parabolic box sum 494 104 7.44024 3.22671 14TrpHe3 14TrpHbb 2.80290e+06 1.96260e+07 19.40459 38.08794 1.00000 None parabolic box sum 495 90 7.63542 3.22494 15TyrH 14TrpHbb 3.56608e+05 2.67129e+06 32.66305 37.21815 1.00000 None None box sum 496 781 2.54280 3.22467 15TyrHba 14TrpHbb 1.21693e+05 8.82622e+05 21.84868 39.57730 1.00000 None parabolic box sum 497 542 2.64509 3.22580 15TyrHbb 14TrpHbb 1.41623e+05 1.07425e+06 23.86093 37.80990 1.00000 None parabolic box sum 498 269 7.72821 7.10988 14TrpH 14TrpHd1 4.30519e+05 3.00502e+06 18.59188 30.19289 1.00000 None None box sum 499 337 6.71260 7.09840 15TyrHd* 14TrpHd1 5.78288e+05 3.97489e+06 18.82464 50.42929 1.00000 None parabolic box sum 500 338 6.53935 7.09988 15TyrHe* 14TrpHd1 4.24064e+05 2.87411e+06 19.30237 41.61592 1.00000 None parabolic box sum 501 266 7.73311 7.44546 14TrpH 14TrpHe3 2.85901e+05 1.37527e+06 17.63195 20.55864 1.00000 None parabolic box sum 502 335 6.70789 7.44459 15TyrHd* 14TrpHe3 4.85350e+05 2.95381e+06 20.70665 29.01410 1.00000 None parabolic box sum 503 103 10.11570 7.35102 14TrpHe1 14TrpHz2 2.94176e+06 1.71608e+07 12.28951 30.38857 1.00000 None None box sum 504 334 6.71332 7.63439 15TyrHd* 15TyrH 6.59469e+05 5.07696e+06 19.92553 38.71563 1.00000 None parabolic box sum 505 273 7.10941 4.35242 14TrpHd1 15TyrHa 4.68496e+05 2.64168e+06 10.12743 43.63407 1.00000 None parabolic box sum 506 304 7.43964 4.35175 14TrpHe3 15TyrHa 1.35365e+06 9.30479e+06 19.24723 32.97199 1.00000 None parabolic box sum 507 294 7.62739 4.35190 15TyrH 15TyrHa 7.54027e+05 5.11977e+06 18.17465 34.41938 1.00000 None parabolic box sum 508 330 6.71304 4.35198 15TyrHd* 15TyrHa 3.88455e+06 2.87788e+07 19.60039 33.96874 1.00000 None parabolic box sum 509 331 6.54020 4.35348 15TyrHe* 15TyrHa 5.25519e+05 3.02535e+06 11.36839 35.84368 1.00000 None parabolic box sum 510 75 7.95525 4.35150 16ArgH 15TyrHa 1.19019e+06 8.87378e+06 21.82424 33.82762 1.00000 None parabolic box sum 511 231 7.34378 2.52900 11TrpHe3 15TyrHba 4.59827e+05 3.35389e+06 21.32356 72.66313 1.00000 None parabolic box sum 512 277 7.10799 2.53088 14TrpHd1 15TyrHba 3.72608e+05 2.11991e+06 11.55972 57.97469 1.00000 None parabolic box sum 513 299 7.43905 2.53221 14TrpHe3 15TyrHba 3.72603e+05 2.62142e+06 19.45287 41.34155 1.00000 None parabolic box sum 514 290 7.02631 2.53162 14TrpHz3 15TyrHba 2.62735e+05 1.95163e+06 23.79596 39.58464 1.00000 None parabolic box sum 515 297 7.63439 2.53423 15TyrH 15TyrHba 1.31727e+06 9.75203e+06 21.88563 36.83728 1.00000 None parabolic box sum 516 116 6.71445 2.53701 15TyrHd* 15TyrHba 6.04985e+06 4.51619e+07 19.58430 36.62901 1.00000 None None box sum 517 321 6.53973 2.53157 15TyrHe* 15TyrHba 9.21544e+05 5.17550e+06 10.87636 38.60993 1.00000 None parabolic box sum 518 483 3.00229 2.65457 None 15TyrHbb 1.01447e+06 7.98626e+06 40.86137 42.25174 1.00000 None parabolic box sum 519 499 3.09906 2.65647 11TrpHbb 15TyrHbb 8.56833e+05 5.80386e+06 15.70761 40.68474 1.00000 None parabolic box sum 520 229 7.34335 2.65162 11TrpHe3 15TyrHbb 7.29695e+05 5.33750e+06 24.22988 39.90518 1.00000 None parabolic box sum 521 462 3.21648 2.65696 14TrpHbb 15TyrHbb 2.95636e+05 2.33019e+06 39.70087 40.49273 1.00000 None parabolic box sum 522 276 7.10931 2.65283 14TrpHd1 15TyrHbb 4.82630e+05 2.93603e+06 11.50995 40.58349 1.00000 None parabolic box sum 523 300 7.43845 2.65187 14TrpHe3 15TyrHbb 3.21360e+05 2.36029e+06 20.08587 38.77885 1.00000 None parabolic box sum 524 254 7.08929 2.65007 14TrpHh2 15TyrHbb 4.22192e+05 2.87832e+06 33.81580 36.13169 1.00000 None parabolic box sum 525 291 7.02894 2.65510 14TrpHz3 15TyrHbb 1.97366e+05 1.53736e+06 26.11160 37.66196 1.00000 None parabolic box sum 526 296 7.63417 2.65527 15TyrH 15TyrHbb 1.24183e+06 9.18187e+06 23.30095 36.43071 1.00000 None parabolic box sum 527 113 6.71236 2.65807 15TyrHd* 15TyrHbb 6.54250e+06 4.98320e+07 19.68414 38.31929 1.00000 None None box sum 528 320 6.53982 2.65406 15TyrHe* 15TyrHbb 1.14562e+06 6.60489e+06 11.39730 37.09119 1.00000 None parabolic box sum 529 216 7.34268 6.71267 None 15TyrHd* 5.29230e+05 3.76498e+06 21.13253 27.54547 1.00000 None parabolic box sum 530 617 2.54393 6.71449 None 15TyrHd* 3.25172e+06 2.33357e+07 21.04282 30.56693 1.00000 None parabolic box sum 531 697 9.82869 6.71553 11TrpHe1 15TyrHd* 2.21904e+05 1.24987e+06 10.66178 33.08871 1.00000 None parabolic box sum 532 695 10.11822 6.71365 14TrpHe1 15TyrHd* 1.98284e+05 1.21402e+06 12.69631 29.78448 1.00000 None parabolic box sum 533 306 7.43900 6.71452 14TrpHe3 15TyrHd* 2.65858e+05 1.80851e+06 19.03445 27.62573 1.00000 None parabolic box sum 534 218 7.08450 6.71311 14TrpHh2 15TyrHd* 3.94483e+05 2.68409e+06 16.05779 31.11961 1.00000 None parabolic box sum 535 217 7.02791 6.71314 14TrpHz3 15TyrHd* 5.28929e+05 3.58508e+06 20.62052 34.78555 1.00000 None parabolic box sum 536 215 7.63374 6.71435 15TyrH 15TyrHd* 4.80102e+05 3.37986e+06 23.12928 30.43998 1.00000 None parabolic box sum 537 616 2.64258 6.71425 15TyrHbb 15TyrHd* 3.48386e+06 2.37741e+07 23.81206 30.56693 1.00000 None parabolic box sum 538 669 7.95538 6.71684 16ArgH 15TyrHd* 1.86993e+05 1.34384e+06 19.02416 35.67449 1.00000 None parabolic box sum 539 698 9.83064 6.53606 11TrpHe1 15TyrHe* 1.82133e+05 1.11418e+06 11.66545 33.44125 1.00000 None parabolic box sum 540 696 10.11726 6.53460 14TrpHe1 15TyrHe* 1.93821e+05 1.18847e+06 12.61331 35.07015 1.00000 None parabolic box sum 541 329 6.71983 4.04792 15TyrHd* 16ArgHa 1.20373e+06 8.54609e+06 17.30323 31.66152 1.00000 None parabolic box sum 542 339 7.96230 4.04742 16ArgH 16ArgHa 7.86380e+05 4.98662e+06 14.08622 32.61893 1.00000 None parabolic box sum 543 619 1.45577 4.04568 16ArgHba 16ArgHa 1.08861e+06 7.54427e+06 28.73778 32.59060 1.00000 None parabolic box sum 544 51 1.66231 4.04543 16ArgHbb 16ArgHa 1.45133e+06 1.14124e+07 38.64527 33.53279 1.00000 None None box sum 545 10 2.98669 4.04814 16ArgHda 16ArgHa 8.46184e+05 6.50401e+06 31.53563 34.09045 1.00000 None None box sum 546 52 1.37935 4.04590 16ArgHga 16ArgHa 1.07073e+06 8.74996e+06 51.93532 32.55807 1.00000 None None box sum 547 618 1.39518 4.04799 16ArgHgb 16ArgHa 1.10123e+06 8.50333e+06 51.30410 33.13462 1.00000 None None box sum 548 341 7.95568 1.46512 16ArgH 16ArgHba 4.45149e+05 3.50396e+06 23.07311 41.13538 1.00000 None parabolic box sum 549 316 6.72154 1.65437 15TyrHd* 16ArgHbb 4.24054e+05 2.81201e+06 18.53764 46.35048 1.00000 None parabolic box sum 550 340 7.95687 1.65888 16ArgH 16ArgHbb 2.76102e+05 2.10568e+06 21.54008 40.09299 1.00000 None parabolic box sum 551 735 2.98723 1.65730 16ArgHda 16ArgHbb 1.44476e+06 1.14504e+07 60.02307 40.70940 1.00000 None parabolic box sum 552 623 1.36120 1.65452 16ArgHga 16ArgHbb 5.74361e+06 4.35043e+07 50.57573 38.64717 1.00000 None parabolic box sum 553 622 1.39181 1.65798 16ArgHgb 16ArgHbb 8.75824e+06 6.76923e+07 43.91730 40.64644 1.00000 None parabolic box sum 554 16 1.46864 2.98778 16ArgHba 16ArgHda 1.09295e+06 9.16069e+06 161.95178 58.75373 1.00000 None None box sum 555 15 1.65986 2.98778 16ArgHbb 16ArgHda 8.65980e+05 7.01563e+06 39.96074 54.41157 1.00000 None None box sum 556 53 1.37904 2.98646 16ArgHga 16ArgHda 1.62179e+06 1.24063e+07 28.86355 39.80970 1.00000 None None box sum 557 771 7.78103 1.37337 None 16ArgHga 1.34108e+05 7.51778e+05 10.41323 111.70795 1.00000 None parabolic box sum 558 313 6.71580 1.36844 15TyrHd* 16ArgHga 3.14473e+05 2.40264e+06 20.94865 149.53306 1.00000 None parabolic box sum 559 314 6.53837 1.37737 15TyrHe* 16ArgHga 1.85607e+05 1.41721e+06 20.49208 72.03150 1.00000 None parabolic box sum 560 342 7.95277 1.38855 16ArgH 16ArgHgb 2.20788e+05 1.73814e+06 24.18041 121.07950 1.00000 None parabolic box sum 561 365 7.34703 6.86045 None (5His/7His)Hd2 4.21914e+05 2.91485e+06 30.43681 258.83098 1.00000 None parabolic box sum 562 401 2.96175 0.70115 None (6Val/3Ile)(Hga*/Hg2*) 6.49766e+05 4.87930e+06 32.92263 53.27685 1.00000 None parabolic box sum 563 481 3.00350 2.48702 11TrpHba (8Arg/4Hcy)(Hda/Hga) 2.22926e+05 8.81225e+05 16.97898 26.31422 1.00000 None parabolic box sum 564 480 3.09911 2.48790 11TrpHbb (8Arg/4Hcy)(Hda/Hga) 3.27889e+05 1.56504e+06 16.08789 29.61556 1.00000 None parabolic box sum 565 358 6.85544 2.64576 None (8Arg/4Hcy)(Hdb/Hgb) 9.12817e+05 5.71409e+06 12.21925 36.25602 1.00000 None parabolic box sum 566 433 3.90243 4.53607 6ValHa (8Arg/5His)Ha 5.64634e+05 4.16264e+06 18.39995 44.61823 1.00000 None parabolic box sum ; 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 . . 8801.422 Hz . . . 4.704 . . 34380 1 2 . . H 1 H . . 10000 Hz . . . 4.704 . . 34380 1 3 . . None 1 None . . 1 Hz . . . 1 . . 34380 1 stop_ save_