data_21098 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21098 _Entry.Title ; Solution structure of the Secapin-like peptide U17-MYRTX-Tb1a from Ant venom. ; _Entry.Type macromolecule _Entry.Version_type new _Entry.Submission_date 2021-12-18 _Entry.Accession_date 2022-01-17 _Entry.Last_release_date 2022-01-17 _Entry.Original_release_date 2022-01-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.0.9.14 _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_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 Francoise PAQUET . . . . 21098 2 Michel TREILHOU . . . . 21098 3 Valentine BARASSE . . . . 21098 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 21098 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'CNRS UPR 4301-Centre de Biophysique Mol culaire' . 21098 . . 'BTSB-EA 7417, Universit de Toulouse' . 21098 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID beta-hairpin . 21098 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21098 spectral_peak_list 1 21098 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 73 21098 '15N chemical shifts' 22 21098 '1H chemical shifts' 165 21098 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 . . 2022-12-24 . original BMRB . 21098 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 21099 'Solution structure of U3-MYRTX-Tb1a peptide from Ant venom.' 21098 BMRB 21100 'Solution structure of M-MYRTX-Tb1a peptide (Bicarinalin) from Ant peptide venom.' 21098 BMRB 21101 'Solution structure of U9-MYRTX-Tb1a from Ant peptide venom.' 21098 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 21098 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36410579 _Citation.DOI 10.1016/j.ibmb.2022.103876 _Citation.Full_citation . _Citation.Title ; Venomics survey of six myrmicine ants provides insights into the molecular and structural diversity of their peptide toxins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Insect Biochem. Mol. Biol.' _Citation.Journal_name_full 'Insect biochemistry and molecular biology' _Citation.Journal_volume 151 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 0965-1748 _Citation.Journal_CSD . _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 103876 _Citation.Page_last . _Citation.Year 2022 _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 Valentine Barasse V . . . 21098 1 2 Nathan Tene N . . . 21098 1 3 Christophe Klopp C . . . 21098 1 4 Francoise Paquet F . . . 21098 1 5 Niklas Tysklind N . . . 21098 1 6 Valerie Troispoux V . . . 21098 1 7 Hadrien Lalague H . . . 21098 1 8 Jerome Orivel J . . . 21098 1 9 Benjamin Lefranc B . . . 21098 1 10 Jerome Leprince J . . . 21098 1 11 Martin Kenne M . . . 21098 1 12 Maurice Tindo M . . . 21098 1 13 Michel Treilhou M . . . 21098 1 14 Axel Touchard A . . . 21098 1 15 Elsa Bonnafe E . . . 21098 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21098 _Assembly.ID 1 _Assembly.Name U17 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'subunit 1' 1 $U17-MYRTX-Tb1a A . yes native no no . . . 21098 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 'subunit 1' 1 CYS 9 9 SG . 1 'subunit 1' 1 CYS 20 20 SG . . . 9 CYS . . . . 20 CYS . 21098 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 9 9 HG . 9 . . 21098 1 2 . 1 1 CYS 20 20 HG . 20 . . 21098 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_U17-MYRTX-Tb1a _Entity.Sf_category entity _Entity.Sf_framecode U17-MYRTX-Tb1a _Entity.Entry_ID 21098 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name U17-MYRTX-Tb1a _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TIINAPNRCPPGHVVVKGRC RIA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Fragment of Secapin (57 AA)' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP A0A6M6RE84 . Secapin . . . . . . . . . . . . . . 21098 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 THR . 21098 1 2 2 ILE . 21098 1 3 3 ILE . 21098 1 4 4 ASN . 21098 1 5 5 ALA . 21098 1 6 6 PRO . 21098 1 7 7 ASN . 21098 1 8 8 ARG . 21098 1 9 9 CYS . 21098 1 10 10 PRO . 21098 1 11 11 PRO . 21098 1 12 12 GLY . 21098 1 13 13 HIS . 21098 1 14 14 VAL . 21098 1 15 15 VAL . 21098 1 16 16 VAL . 21098 1 17 17 LYS . 21098 1 18 18 GLY . 21098 1 19 19 ARG . 21098 1 20 20 CYS . 21098 1 21 21 ARG . 21098 1 22 22 ILE . 21098 1 23 23 ALA . 21098 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 . THR 1 1 21098 1 . ILE 2 2 21098 1 . ILE 3 3 21098 1 . ASN 4 4 21098 1 . ALA 5 5 21098 1 . PRO 6 6 21098 1 . ASN 7 7 21098 1 . ARG 8 8 21098 1 . CYS 9 9 21098 1 . PRO 10 10 21098 1 . PRO 11 11 21098 1 . GLY 12 12 21098 1 . HIS 13 13 21098 1 . VAL 14 14 21098 1 . VAL 15 15 21098 1 . VAL 16 16 21098 1 . LYS 17 17 21098 1 . GLY 18 18 21098 1 . ARG 19 19 21098 1 . CYS 20 20 21098 1 . ARG 21 21 21098 1 . ILE 22 22 21098 1 . ALA 23 23 21098 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 21098 _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 $U17-MYRTX-Tb1a . 219812 organism . 'Tetramorium bicarinatum' ants . . Eukaryota Metazoa Tetramorium bicarinatum . . . . . . . . . . . . . 21098 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 21098 _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 $U17-MYRTX-Tb1a . 'chemical synthesis' . . . . . . . . . . . . . . . . 21098 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21098 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 U17-MYRTX-Tb1a 'natural abundance' 1 $assembly 1 $U17-MYRTX-Tb1a . protein 0.94 . . mM 0.03 . . . 21098 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 21098 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 21098 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 21098 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.2 0.2 pH 21098 1 temperature 298 . K 21098 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 21098 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version 2.3.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 21098 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 21098 1 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 21098 _Software.ID 2 _Software.Type . _Software.Name CCPNMR _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 21098 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 21098 2 'data analysis' . 21098 2 'peak picking' . 21098 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 21098 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 21098 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 21098 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance_III_HD _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Avance_III_HD _NMR_spectrometer.Entry_ID 21098 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 21098 _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 'Avance III HD' Bruker Avance . 700 'with cryoprobe' . . 21098 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 21098 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_III_HD . . . . . . . . . . . . . . . . . 21098 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_III_HD . . . . . . . . . . . . . . . . . 21098 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_III_HD . . . . . . . . . . . . . . . . . 21098 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_III_HD . . . . . . . . . . . . . . . . . 21098 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 21098 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 21098 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 21098 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 21098 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 21098 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21098 1 3 '2D 1H-15N HSQC' 1 $sample_1 isotropic 21098 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 21098 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 2 $CCPNMR . . 21098 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 THR HA H 1 4.07 0.02 . 1 . . . . . 1 THR HA . 21098 1 2 . 1 . 1 1 1 THR HB H 1 4.29 0.02 . 1 . . . . . 1 THR HB . 21098 1 3 . 1 . 1 1 1 THR HG21 H 1 1.41 0.02 . 1 . . . . . 1 THR MG . 21098 1 4 . 1 . 1 1 1 THR HG22 H 1 1.41 0.02 . 1 . . . . . 1 THR MG . 21098 1 5 . 1 . 1 1 1 THR HG23 H 1 1.41 0.02 . 1 . . . . . 1 THR MG . 21098 1 6 . 1 . 1 1 1 THR CA C 13 60.12 0.1 . 1 . . . . . 1 THR CA . 21098 1 7 . 1 . 1 1 1 THR CB C 13 69.65 0.1 . 1 . . . . . 1 THR CB . 21098 1 8 . 1 . 1 1 1 THR CG2 C 13 20.93 0.1 . 1 . . . . . 1 THR CG2 . 21098 1 9 . 1 . 1 2 2 ILE H H 1 8.52 0.02 . 1 . . . . . 2 ILE H . 21098 1 10 . 1 . 1 2 2 ILE HA H 1 4.34 0.02 . 1 . . . . . 2 ILE HA . 21098 1 11 . 1 . 1 2 2 ILE HB H 1 1.84 0.02 . 1 . . . . . 2 ILE HB . 21098 1 12 . 1 . 1 2 2 ILE HD11 H 1 0.87 0.02 . 1 . . . . . 2 ILE MD . 21098 1 13 . 1 . 1 2 2 ILE HD12 H 1 0.87 0.02 . 1 . . . . . 2 ILE MD . 21098 1 14 . 1 . 1 2 2 ILE HD13 H 1 0.87 0.02 . 1 . . . . . 2 ILE MD . 21098 1 15 . 1 . 1 2 2 ILE HG12 H 1 1.15 0.02 . 2 . . . . . 2 ILE HG12 . 21098 1 16 . 1 . 1 2 2 ILE HG13 H 1 1.42 0.02 . 2 . . . . . 2 ILE HG13 . 21098 1 17 . 1 . 1 2 2 ILE HG21 H 1 0.90 0.02 . 1 . . . . . 2 ILE MG . 21098 1 18 . 1 . 1 2 2 ILE HG22 H 1 0.90 0.02 . 1 . . . . . 2 ILE MG . 21098 1 19 . 1 . 1 2 2 ILE HG23 H 1 0.90 0.02 . 1 . . . . . 2 ILE MG . 21098 1 20 . 1 . 1 2 2 ILE CA C 13 60.59 0.1 . 1 . . . . . 2 ILE CA . 21098 1 21 . 1 . 1 2 2 ILE CB C 13 39.96 0.1 . 1 . . . . . 2 ILE CB . 21098 1 22 . 1 . 1 2 2 ILE CD1 C 13 13.12 0.1 . 1 . . . . . 2 ILE CD1 . 21098 1 23 . 1 . 1 2 2 ILE CG1 C 13 26.99 0.1 . 1 . . . . . 2 ILE CG1 . 21098 1 24 . 1 . 1 2 2 ILE CG2 C 13 17.29 0.1 . 1 . . . . . 2 ILE CG2 . 21098 1 25 . 1 . 1 2 2 ILE N N 15 121.18 0.1 . 1 . . . . . 2 ILE N . 21098 1 26 . 1 . 1 3 3 ILE H H 1 8.29 0.02 . 1 . . . . . 3 ILE H . 21098 1 27 . 1 . 1 3 3 ILE HA H 1 4.12 0.02 . 1 . . . . . 3 ILE HA . 21098 1 28 . 1 . 1 3 3 ILE HB H 1 1.80 0.02 . 1 . . . . . 3 ILE HB . 21098 1 29 . 1 . 1 3 3 ILE HD11 H 1 0.87 0.02 . 1 . . . . . 3 ILE MD . 21098 1 30 . 1 . 1 3 3 ILE HD12 H 1 0.87 0.02 . 1 . . . . . 3 ILE MD . 21098 1 31 . 1 . 1 3 3 ILE HD13 H 1 0.87 0.02 . 1 . . . . . 3 ILE MD . 21098 1 32 . 1 . 1 3 3 ILE HG12 H 1 1.15 0.02 . 2 . . . . . 3 ILE HG12 . 21098 1 33 . 1 . 1 3 3 ILE HG13 H 1 1.47 0.02 . 2 . . . . . 3 ILE HG13 . 21098 1 34 . 1 . 1 3 3 ILE HG21 H 1 0.88 0.02 . 1 . . . . . 3 ILE MG . 21098 1 35 . 1 . 1 3 3 ILE HG22 H 1 0.88 0.02 . 1 . . . . . 3 ILE MG . 21098 1 36 . 1 . 1 3 3 ILE HG23 H 1 0.88 0.02 . 1 . . . . . 3 ILE MG . 21098 1 37 . 1 . 1 3 3 ILE CA C 13 61.01 0.1 . 1 . . . . . 3 ILE CA . 21098 1 38 . 1 . 1 3 3 ILE CB C 13 38.95 0.1 . 1 . . . . . 3 ILE CB . 21098 1 39 . 1 . 1 3 3 ILE CD1 C 13 13.08 0.1 . 1 . . . . . 3 ILE CD1 . 21098 1 40 . 1 . 1 3 3 ILE CG1 C 13 27.58 0.1 . 1 . . . . . 3 ILE CG1 . 21098 1 41 . 1 . 1 3 3 ILE CG2 C 13 17.29 0.1 . 1 . . . . . 3 ILE CG2 . 21098 1 42 . 1 . 1 3 3 ILE N N 15 124.08 0.1 . 1 . . . . . 3 ILE N . 21098 1 43 . 1 . 1 4 4 ASN H H 1 8.53 0.02 . 1 . . . . . 4 ASN H . 21098 1 44 . 1 . 1 4 4 ASN HA H 1 4.68 0.02 . 1 . . . . . 4 ASN HA . 21098 1 45 . 1 . 1 4 4 ASN HB2 H 1 2.76 0.02 . 2 . . . . . 4 ASN HB2 . 21098 1 46 . 1 . 1 4 4 ASN HB3 H 1 2.71 0.02 . 2 . . . . . 4 ASN HB3 . 21098 1 47 . 1 . 1 4 4 ASN HD21 H 1 6.86 0.02 . 2 . . . . . 4 ASN HD21 . 21098 1 48 . 1 . 1 4 4 ASN HD22 H 1 7.58 0.02 . 2 . . . . . 4 ASN HD22 . 21098 1 49 . 1 . 1 4 4 ASN CA C 13 53.05 0.1 . 1 . . . . . 4 ASN CA . 21098 1 50 . 1 . 1 4 4 ASN CB C 13 39.04 0.1 . 1 . . . . . 4 ASN CB . 21098 1 51 . 1 . 1 4 4 ASN N N 15 123.86 0.1 . 1 . . . . . 4 ASN N . 21098 1 52 . 1 . 1 4 4 ASN ND2 N 15 112.76 0.1 . 1 . . . . . 4 ASN ND2 . 21098 1 53 . 1 . 1 5 5 ALA H H 1 8.23 0.02 . 1 . . . . . 5 ALA H . 21098 1 54 . 1 . 1 5 5 ALA HA H 1 4.57 0.02 . 1 . . . . . 5 ALA HA . 21098 1 55 . 1 . 1 5 5 ALA HB1 H 1 1.34 0.02 . 1 . . . . . 5 ALA MB . 21098 1 56 . 1 . 1 5 5 ALA HB2 H 1 1.34 0.02 . 1 . . . . . 5 ALA MB . 21098 1 57 . 1 . 1 5 5 ALA HB3 H 1 1.34 0.02 . 1 . . . . . 5 ALA MB . 21098 1 58 . 1 . 1 5 5 ALA CA C 13 50.62 0.1 . 1 . . . . . 5 ALA CA . 21098 1 59 . 1 . 1 5 5 ALA CB C 13 18.41 0.1 . 1 . . . . . 5 ALA CB . 21098 1 60 . 1 . 1 5 5 ALA N N 15 125.86 0.1 . 1 . . . . . 5 ALA N . 21098 1 61 . 1 . 1 6 6 PRO HA H 1 4.40 0.02 . 1 . . . . . 6 PRO HA . 21098 1 62 . 1 . 1 6 6 PRO HB2 H 1 2.27 0.02 . 2 . . . . . 6 PRO HB2 . 21098 1 63 . 1 . 1 6 6 PRO HB3 H 1 1.87 0.02 . 2 . . . . . 6 PRO HB3 . 21098 1 64 . 1 . 1 6 6 PRO HD2 H 1 3.76 0.02 . 2 . . . . . 6 PRO HD2 . 21098 1 65 . 1 . 1 6 6 PRO HD3 H 1 3.63 0.02 . 2 . . . . . 6 PRO HD3 . 21098 1 66 . 1 . 1 6 6 PRO HG2 H 1 2.01 0.02 . 2 . . . . . 6 PRO HG2 . 21098 1 67 . 1 . 1 6 6 PRO HG3 H 1 2.01 0.02 . 2 . . . . . 6 PRO HG3 . 21098 1 68 . 1 . 1 6 6 PRO CA C 13 63.22 0.1 . 1 . . . . . 6 PRO CA . 21098 1 69 . 1 . 1 6 6 PRO CB C 13 32.05 0.1 . 1 . . . . . 6 PRO CB . 21098 1 70 . 1 . 1 6 6 PRO CD C 13 50.50 0.1 . 1 . . . . . 6 PRO CD . 21098 1 71 . 1 . 1 6 6 PRO CG C 13 27.38 0.1 . 1 . . . . . 6 PRO CG . 21098 1 72 . 1 . 1 7 7 ASN H H 1 8.45 0.02 . 1 . . . . . 7 ASN H . 21098 1 73 . 1 . 1 7 7 ASN HA H 1 4.63 0.02 . 1 . . . . . 7 ASN HA . 21098 1 74 . 1 . 1 7 7 ASN HB2 H 1 2.78 0.02 . 2 . . . . . 7 ASN HB2 . 21098 1 75 . 1 . 1 7 7 ASN HB3 H 1 2.82 0.02 . 2 . . . . . 7 ASN HB3 . 21098 1 76 . 1 . 1 7 7 ASN HD21 H 1 6.91 0.02 . 2 . . . . . 7 ASN HD21 . 21098 1 77 . 1 . 1 7 7 ASN HD22 H 1 7.58 0.02 . 2 . . . . . 7 ASN HD22 . 21098 1 78 . 1 . 1 7 7 ASN CA C 13 53.34 0.1 . 1 . . . . . 7 ASN CA . 21098 1 79 . 1 . 1 7 7 ASN CB C 13 38.82 0.1 . 1 . . . . . 7 ASN CB . 21098 1 80 . 1 . 1 7 7 ASN N N 15 118.23 0.1 . 1 . . . . . 7 ASN N . 21098 1 81 . 1 . 1 7 7 ASN ND2 N 15 112.74 0.1 . 1 . . . . . 7 ASN ND2 . 21098 1 82 . 1 . 1 8 8 ARG H H 1 8.18 0.02 . 1 . . . . . 8 ARG H . 21098 1 83 . 1 . 1 8 8 ARG HA H 1 4.34 0.02 . 1 . . . . . 8 ARG HA . 21098 1 84 . 1 . 1 8 8 ARG HB2 H 1 1.74 0.02 . 2 . . . . . 8 ARG HB2 . 21098 1 85 . 1 . 1 8 8 ARG HB3 H 1 1.84 0.02 . 2 . . . . . 8 ARG HB3 . 21098 1 86 . 1 . 1 8 8 ARG HD2 H 1 3.17 0.02 . 2 . . . . . 8 ARG HD2 . 21098 1 87 . 1 . 1 8 8 ARG HD3 H 1 3.17 0.02 . 2 . . . . . 8 ARG HD3 . 21098 1 88 . 1 . 1 8 8 ARG HE H 1 7.17 0.02 . 1 . . . . . 8 ARG HE . 21098 1 89 . 1 . 1 8 8 ARG HG2 H 1 1.59 0.02 . 2 . . . . . 8 ARG HG2 . 21098 1 90 . 1 . 1 8 8 ARG HG3 H 1 1.59 0.02 . 2 . . . . . 8 ARG HG3 . 21098 1 91 . 1 . 1 8 8 ARG CA C 13 56.00 0.1 . 1 . . . . . 8 ARG CA . 21098 1 92 . 1 . 1 8 8 ARG CB C 13 30.89 0.1 . 1 . . . . . 8 ARG CB . 21098 1 93 . 1 . 1 8 8 ARG CD C 13 43.36 0.1 . 1 . . . . . 8 ARG CD . 21098 1 94 . 1 . 1 8 8 ARG CG C 13 26.92 0.1 . 1 . . . . . 8 ARG CG . 21098 1 95 . 1 . 1 8 8 ARG N N 15 120.86 0.1 . 1 . . . . . 8 ARG N . 21098 1 96 . 1 . 1 8 8 ARG NE N 15 84.93 0.1 . 1 . . . . . 8 ARG NE . 21098 1 97 . 1 . 1 9 9 CYS H H 1 8.42 0.02 . 1 . . . . . 9 CYS H . 21098 1 98 . 1 . 1 9 9 CYS HA H 1 5.12 0.02 . 1 . . . . . 9 CYS HA . 21098 1 99 . 1 . 1 9 9 CYS HB2 H 1 2.85 0.02 . 2 . . . . . 9 CYS HB2 . 21098 1 100 . 1 . 1 9 9 CYS HB3 H 1 2.60 0.02 . 2 . . . . . 9 CYS HB3 . 21098 1 101 . 1 . 1 9 9 CYS CA C 13 51.84 0.1 . 1 . . . . . 9 CYS CA . 21098 1 102 . 1 . 1 9 9 CYS CB C 13 38.12 0.1 . 1 . . . . . 9 CYS CB . 21098 1 103 . 1 . 1 9 9 CYS N N 15 119.36 0.1 . 1 . . . . . 9 CYS N . 21098 1 104 . 1 . 1 10 10 PRO HA H 1 4.67 0.02 . 1 . . . . . 10 PRO HA . 21098 1 105 . 1 . 1 10 10 PRO HB2 H 1 2.34 0.02 . 2 . . . . . 10 PRO HB2 . 21098 1 106 . 1 . 1 10 10 PRO HB3 H 1 1.35 0.02 . 2 . . . . . 10 PRO HB3 . 21098 1 107 . 1 . 1 10 10 PRO HD2 H 1 2.79 0.02 . 2 . . . . . 10 PRO HD2 . 21098 1 108 . 1 . 1 10 10 PRO HD3 H 1 3.78 0.02 . 2 . . . . . 10 PRO HD3 . 21098 1 109 . 1 . 1 10 10 PRO HG2 H 1 1.75 0.02 . 2 . . . . . 10 PRO HG2 . 21098 1 110 . 1 . 1 10 10 PRO HG3 H 1 1.29 0.02 . 2 . . . . . 10 PRO HG3 . 21098 1 111 . 1 . 1 10 10 PRO CA C 13 61.90 0.1 . 1 . . . . . 10 PRO CA . 21098 1 112 . 1 . 1 10 10 PRO CB C 13 30.11 0.1 . 1 . . . . . 10 PRO CB . 21098 1 113 . 1 . 1 10 10 PRO CD C 13 50.52 0.1 . 1 . . . . . 10 PRO CD . 21098 1 114 . 1 . 1 10 10 PRO CG C 13 27.10 0.1 . 1 . . . . . 10 PRO CG . 21098 1 115 . 1 . 1 11 11 PRO HA H 1 4.44 0.02 . 1 . . . . . 11 PRO HA . 21098 1 116 . 1 . 1 11 11 PRO HB2 H 1 2.38 0.02 . 2 . . . . . 11 PRO HB2 . 21098 1 117 . 1 . 1 11 11 PRO HB3 H 1 1.89 0.02 . 2 . . . . . 11 PRO HB3 . 21098 1 118 . 1 . 1 11 11 PRO HD2 H 1 3.83 0.02 . 2 . . . . . 11 PRO HD2 . 21098 1 119 . 1 . 1 11 11 PRO HD3 H 1 3.55 0.02 . 2 . . . . . 11 PRO HD3 . 21098 1 120 . 1 . 1 11 11 PRO HG2 H 1 2.04 0.02 . 2 . . . . . 11 PRO HG2 . 21098 1 121 . 1 . 1 11 11 PRO HG3 H 1 2.14 0.02 . 2 . . . . . 11 PRO HG3 . 21098 1 122 . 1 . 1 11 11 PRO CA C 13 63.88 0.1 . 1 . . . . . 11 PRO CA . 21098 1 123 . 1 . 1 11 11 PRO CB C 13 31.80 0.1 . 1 . . . . . 11 PRO CB . 21098 1 124 . 1 . 1 11 11 PRO CD C 13 50.41 0.1 . 1 . . . . . 11 PRO CD . 21098 1 125 . 1 . 1 11 11 PRO CG C 13 27.88 0.1 . 1 . . . . . 11 PRO CG . 21098 1 126 . 1 . 1 12 12 GLY H H 1 9.17 0.02 . 1 . . . . . 12 GLY H . 21098 1 127 . 1 . 1 12 12 GLY HA2 H 1 4.24 0.02 . 2 . . . . . 12 GLY HA2 . 21098 1 128 . 1 . 1 12 12 GLY HA3 H 1 3.80 0.02 . 2 . . . . . 12 GLY HA3 . 21098 1 129 . 1 . 1 12 12 GLY CA C 13 45.76 0.1 . 1 . . . . . 12 GLY CA . 21098 1 130 . 1 . 1 13 13 HIS H H 1 8.00 0.02 . 1 . . . . . 13 HIS H . 21098 1 131 . 1 . 1 13 13 HIS HA H 1 5.18 0.02 . 1 . . . . . 13 HIS HA . 21098 1 132 . 1 . 1 13 13 HIS HB2 H 1 3.29 0.02 . 2 . . . . . 13 HIS HB2 . 21098 1 133 . 1 . 1 13 13 HIS HB3 H 1 2.84 0.02 . 2 . . . . . 13 HIS HB3 . 21098 1 134 . 1 . 1 13 13 HIS HD2 H 1 6.57 0.02 . 1 . . . . . 13 HIS HD2 . 21098 1 135 . 1 . 1 13 13 HIS HE1 H 1 8.44 0.02 . 1 . . . . . 13 HIS HE1 . 21098 1 136 . 1 . 1 13 13 HIS CA C 13 55.11 0.1 . 1 . . . . . 13 HIS CA . 21098 1 137 . 1 . 1 13 13 HIS CB C 13 32.22 0.1 . 1 . . . . . 13 HIS CB . 21098 1 138 . 1 . 1 13 13 HIS N N 15 117.77 0.1 . 1 . . . . . 13 HIS N . 21098 1 139 . 1 . 1 14 14 VAL H H 1 9.27 0.02 . 1 . . . . . 14 VAL H . 21098 1 140 . 1 . 1 14 14 VAL HA H 1 4.60 0.02 . 1 . . . . . 14 VAL HA . 21098 1 141 . 1 . 1 14 14 VAL HB H 1 2.12 0.02 . 1 . . . . . 14 VAL HB . 21098 1 142 . 1 . 1 14 14 VAL HG11 H 1 0.88 0.02 . 1 . . . . . 14 VAL MG1 . 21098 1 143 . 1 . 1 14 14 VAL HG12 H 1 0.88 0.02 . 1 . . . . . 14 VAL MG1 . 21098 1 144 . 1 . 1 14 14 VAL HG13 H 1 0.88 0.02 . 1 . . . . . 14 VAL MG1 . 21098 1 145 . 1 . 1 14 14 VAL HG21 H 1 0.78 0.02 . 1 . . . . . 14 VAL MG2 . 21098 1 146 . 1 . 1 14 14 VAL HG22 H 1 0.78 0.02 . 1 . . . . . 14 VAL MG2 . 21098 1 147 . 1 . 1 14 14 VAL HG23 H 1 0.78 0.02 . 1 . . . . . 14 VAL MG2 . 21098 1 148 . 1 . 1 14 14 VAL CA C 13 59.73 0.1 . 1 . . . . . 14 VAL CA . 21098 1 149 . 1 . 1 14 14 VAL CB C 13 35.40 0.1 . 1 . . . . . 14 VAL CB . 21098 1 150 . 1 . 1 14 14 VAL CG1 C 13 21.64 0.1 . 1 . . . . . 14 VAL CG1 . 21098 1 151 . 1 . 1 14 14 VAL CG2 C 13 18.80 0.1 . 1 . . . . . 14 VAL CG2 . 21098 1 152 . 1 . 1 14 14 VAL N N 15 116.59 0.1 . 1 . . . . . 14 VAL N . 21098 1 153 . 1 . 1 15 15 VAL H H 1 8.45 0.02 . 1 . . . . . 15 VAL H . 21098 1 154 . 1 . 1 15 15 VAL HA H 1 4.28 0.02 . 1 . . . . . 15 VAL HA . 21098 1 155 . 1 . 1 15 15 VAL HB H 1 1.95 0.02 . 1 . . . . . 15 VAL HB . 21098 1 156 . 1 . 1 15 15 VAL HG11 H 1 0.77 0.02 . 1 . . . . . 15 VAL MG1 . 21098 1 157 . 1 . 1 15 15 VAL HG12 H 1 0.77 0.02 . 1 . . . . . 15 VAL MG1 . 21098 1 158 . 1 . 1 15 15 VAL HG13 H 1 0.77 0.02 . 1 . . . . . 15 VAL MG1 . 21098 1 159 . 1 . 1 15 15 VAL HG21 H 1 0.91 0.02 . 1 . . . . . 15 VAL MG2 . 21098 1 160 . 1 . 1 15 15 VAL HG22 H 1 0.91 0.02 . 1 . . . . . 15 VAL MG2 . 21098 1 161 . 1 . 1 15 15 VAL HG23 H 1 0.91 0.02 . 1 . . . . . 15 VAL MG2 . 21098 1 162 . 1 . 1 15 15 VAL CA C 13 62.90 0.1 . 1 . . . . . 15 VAL CA . 21098 1 163 . 1 . 1 15 15 VAL CB C 13 31.69 0.1 . 1 . . . . . 15 VAL CB . 21098 1 164 . 1 . 1 15 15 VAL CG1 C 13 22.57 0.1 . 1 . . . . . 15 VAL CG1 . 21098 1 165 . 1 . 1 15 15 VAL CG2 C 13 21.35 0.1 . 1 . . . . . 15 VAL CG2 . 21098 1 166 . 1 . 1 15 15 VAL N N 15 122.61 0.1 . 1 . . . . . 15 VAL N . 21098 1 167 . 1 . 1 16 16 VAL H H 1 9.03 0.02 . 1 . . . . . 16 VAL H . 21098 1 168 . 1 . 1 16 16 VAL HA H 1 4.19 0.02 . 1 . . . . . 16 VAL HA . 21098 1 169 . 1 . 1 16 16 VAL HB H 1 1.85 0.02 . 1 . . . . . 16 VAL HB . 21098 1 170 . 1 . 1 16 16 VAL HG11 H 1 0.90 0.02 . 1 . . . . . 16 VAL MG1 . 21098 1 171 . 1 . 1 16 16 VAL HG12 H 1 0.90 0.02 . 1 . . . . . 16 VAL MG1 . 21098 1 172 . 1 . 1 16 16 VAL HG13 H 1 0.90 0.02 . 1 . . . . . 16 VAL MG1 . 21098 1 173 . 1 . 1 16 16 VAL HG21 H 1 0.92 0.02 . 1 . . . . . 16 VAL MG2 . 21098 1 174 . 1 . 1 16 16 VAL HG22 H 1 0.92 0.02 . 1 . . . . . 16 VAL MG2 . 21098 1 175 . 1 . 1 16 16 VAL HG23 H 1 0.92 0.02 . 1 . . . . . 16 VAL MG2 . 21098 1 176 . 1 . 1 16 16 VAL CA C 13 61.94 0.1 . 1 . . . . . 16 VAL CA . 21098 1 177 . 1 . 1 16 16 VAL CB C 13 34.63 0.1 . 1 . . . . . 16 VAL CB . 21098 1 178 . 1 . 1 16 16 VAL CG1 C 13 20.93 0.1 . 1 . . . . . 16 VAL CG1 . 21098 1 179 . 1 . 1 16 16 VAL CG2 C 13 21.01 0.1 . 1 . . . . . 16 VAL CG2 . 21098 1 180 . 1 . 1 16 16 VAL N N 15 129.21 0.1 . 1 . . . . . 16 VAL N . 21098 1 181 . 1 . 1 17 17 LYS H H 1 9.57 0.02 . 1 . . . . . 17 LYS H . 21098 1 182 . 1 . 1 17 17 LYS HA H 1 3.85 0.02 . 1 . . . . . 17 LYS HA . 21098 1 183 . 1 . 1 17 17 LYS HB2 H 1 1.79 0.02 . 2 . . . . . 17 LYS HB2 . 21098 1 184 . 1 . 1 17 17 LYS HB3 H 1 2.01 0.02 . 2 . . . . . 17 LYS HB3 . 21098 1 185 . 1 . 1 17 17 LYS HD2 H 1 1.68 0.02 . 2 . . . . . 17 LYS HD2 . 21098 1 186 . 1 . 1 17 17 LYS HD3 H 1 1.67 0.02 . 2 . . . . . 17 LYS HD3 . 21098 1 187 . 1 . 1 17 17 LYS HE2 H 1 3.00 0.02 . 2 . . . . . 17 LYS HE2 . 21098 1 188 . 1 . 1 17 17 LYS HE3 H 1 3.01 0.02 . 2 . . . . . 17 LYS HE3 . 21098 1 189 . 1 . 1 17 17 LYS HG2 H 1 1.45 0.02 . 2 . . . . . 17 LYS HG2 . 21098 1 190 . 1 . 1 17 17 LYS HG3 H 1 1.45 0.02 . 2 . . . . . 17 LYS HG3 . 21098 1 191 . 1 . 1 17 17 LYS CA C 13 57.25 0.1 . 1 . . . . . 17 LYS CA . 21098 1 192 . 1 . 1 17 17 LYS CB C 13 30.42 0.1 . 1 . . . . . 17 LYS CB . 21098 1 193 . 1 . 1 17 17 LYS CD C 13 26.70 0.1 . 1 . . . . . 17 LYS CD . 21098 1 194 . 1 . 1 17 17 LYS CE C 13 42.27 0.1 . 1 . . . . . 17 LYS CE . 21098 1 195 . 1 . 1 17 17 LYS CG C 13 25.45 0.1 . 1 . . . . . 17 LYS CG . 21098 1 196 . 1 . 1 17 17 LYS N N 15 128.44 0.1 . 1 . . . . . 17 LYS N . 21098 1 197 . 1 . 1 18 18 GLY H H 1 8.15 0.02 . 1 . . . . . 18 GLY H . 21098 1 198 . 1 . 1 18 18 GLY HA2 H 1 4.12 0.02 . 2 . . . . . 18 GLY HA2 . 21098 1 199 . 1 . 1 18 18 GLY HA3 H 1 3.54 0.02 . 2 . . . . . 18 GLY HA3 . 21098 1 200 . 1 . 1 18 18 GLY CA C 13 45.70 0.1 . 1 . . . . . 18 GLY CA . 21098 1 201 . 1 . 1 18 18 GLY N N 15 102.85 0.1 . 1 . . . . . 18 GLY N . 21098 1 202 . 1 . 1 19 19 ARG H H 1 7.77 0.02 . 1 . . . . . 19 ARG H . 21098 1 203 . 1 . 1 19 19 ARG HA H 1 4.77 0.02 . 1 . . . . . 19 ARG HA . 21098 1 204 . 1 . 1 19 19 ARG HB2 H 1 1.75 0.02 . 2 . . . . . 19 ARG HB2 . 21098 1 205 . 1 . 1 19 19 ARG HB3 H 1 1.86 0.02 . 2 . . . . . 19 ARG HB3 . 21098 1 206 . 1 . 1 19 19 ARG HD2 H 1 3.22 0.02 . 2 . . . . . 19 ARG HD2 . 21098 1 207 . 1 . 1 19 19 ARG HD3 H 1 3.22 0.02 . 2 . . . . . 19 ARG HD3 . 21098 1 208 . 1 . 1 19 19 ARG HE H 1 7.18 0.02 . 1 . . . . . 19 ARG HE . 21098 1 209 . 1 . 1 19 19 ARG HG2 H 1 1.65 0.02 . 2 . . . . . 19 ARG HG2 . 21098 1 210 . 1 . 1 19 19 ARG HG3 H 1 1.65 0.02 . 2 . . . . . 19 ARG HG3 . 21098 1 211 . 1 . 1 19 19 ARG CB C 13 33.25 0.1 . 1 . . . . . 19 ARG CB . 21098 1 212 . 1 . 1 19 19 ARG CD C 13 43.37 0.1 . 1 . . . . . 19 ARG CD . 21098 1 213 . 1 . 1 19 19 ARG CG C 13 26.86 0.1 . 1 . . . . . 19 ARG CG . 21098 1 214 . 1 . 1 19 19 ARG N N 15 119.37 0.1 . 1 . . . . . 19 ARG N . 21098 1 215 . 1 . 1 20 20 CYS H H 1 8.92 0.02 . 1 . . . . . 20 CYS H . 21098 1 216 . 1 . 1 20 20 CYS HA H 1 4.96 0.02 . 1 . . . . . 20 CYS HA . 21098 1 217 . 1 . 1 20 20 CYS HB2 H 1 2.71 0.02 . 2 . . . . . 20 CYS HB2 . 21098 1 218 . 1 . 1 20 20 CYS HB3 H 1 3.02 0.02 . 2 . . . . . 20 CYS HB3 . 21098 1 219 . 1 . 1 20 20 CYS CA C 13 55.88 0.1 . 1 . . . . . 20 CYS CA . 21098 1 220 . 1 . 1 20 20 CYS CB C 13 40.06 0.1 . 1 . . . . . 20 CYS CB . 21098 1 221 . 1 . 1 20 20 CYS N N 15 120.81 0.1 . 1 . . . . . 20 CYS N . 21098 1 222 . 1 . 1 21 21 ARG H H 1 9.63 0.02 . 1 . . . . . 21 ARG H . 21098 1 223 . 1 . 1 21 21 ARG HA H 1 4.80 0.02 . 1 . . . . . 21 ARG HA . 21098 1 224 . 1 . 1 21 21 ARG HB2 H 1 1.90 0.02 . 2 . . . . . 21 ARG HB2 . 21098 1 225 . 1 . 1 21 21 ARG HB3 H 1 1.69 0.02 . 2 . . . . . 21 ARG HB3 . 21098 1 226 . 1 . 1 21 21 ARG HD2 H 1 3.17 0.02 . 2 . . . . . 21 ARG HD2 . 21098 1 227 . 1 . 1 21 21 ARG HD3 H 1 3.17 0.02 . 2 . . . . . 21 ARG HD3 . 21098 1 228 . 1 . 1 21 21 ARG HE H 1 7.17 0.02 . 1 . . . . . 21 ARG HE . 21098 1 229 . 1 . 1 21 21 ARG HG2 H 1 1.69 0.02 . 2 . . . . . 21 ARG HG2 . 21098 1 230 . 1 . 1 21 21 ARG HG3 H 1 1.69 0.02 . 2 . . . . . 21 ARG HG3 . 21098 1 231 . 1 . 1 21 21 ARG CB C 13 33.82 0.1 . 1 . . . . . 21 ARG CB . 21098 1 232 . 1 . 1 21 21 ARG CD C 13 43.36 0.1 . 1 . . . . . 21 ARG CD . 21098 1 233 . 1 . 1 21 21 ARG CG C 13 29.30 0.1 . 1 . . . . . 21 ARG CG . 21098 1 234 . 1 . 1 21 21 ARG N N 15 125.65 0.1 . 1 . . . . . 21 ARG N . 21098 1 235 . 1 . 1 21 21 ARG NE N 15 84.93 0.1 . 1 . . . . . 21 ARG NE . 21098 1 236 . 1 . 1 22 22 ILE H H 1 8.44 0.02 . 1 . . . . . 22 ILE H . 21098 1 237 . 1 . 1 22 22 ILE HA H 1 3.52 0.02 . 1 . . . . . 22 ILE HA . 21098 1 238 . 1 . 1 22 22 ILE HB H 1 1.54 0.02 . 1 . . . . . 22 ILE HB . 21098 1 239 . 1 . 1 22 22 ILE HD11 H 1 0.71 0.02 . 1 . . . . . 22 ILE MD . 21098 1 240 . 1 . 1 22 22 ILE HD12 H 1 0.71 0.02 . 1 . . . . . 22 ILE MD . 21098 1 241 . 1 . 1 22 22 ILE HD13 H 1 0.71 0.02 . 1 . . . . . 22 ILE MD . 21098 1 242 . 1 . 1 22 22 ILE HG12 H 1 0.78 0.02 . 2 . . . . . 22 ILE HG12 . 21098 1 243 . 1 . 1 22 22 ILE HG13 H 1 0.87 0.02 . 2 . . . . . 22 ILE HG13 . 21098 1 244 . 1 . 1 22 22 ILE HG21 H 1 1.21 0.02 . 1 . . . . . 22 ILE MG . 21098 1 245 . 1 . 1 22 22 ILE HG22 H 1 1.21 0.02 . 1 . . . . . 22 ILE MG . 21098 1 246 . 1 . 1 22 22 ILE HG23 H 1 1.21 0.02 . 1 . . . . . 22 ILE MG . 21098 1 247 . 1 . 1 22 22 ILE CA C 13 62.09 0.1 . 1 . . . . . 22 ILE CA . 21098 1 248 . 1 . 1 22 22 ILE CB C 13 38.38 0.1 . 1 . . . . . 22 ILE CB . 21098 1 249 . 1 . 1 22 22 ILE CD1 C 13 13.06 0.1 . 1 . . . . . 22 ILE CD1 . 21098 1 250 . 1 . 1 22 22 ILE CG1 C 13 28.20 0.1 . 1 . . . . . 22 ILE CG1 . 21098 1 251 . 1 . 1 22 22 ILE CG2 C 13 17.16 0.1 . 1 . . . . . 22 ILE CG2 . 21098 1 252 . 1 . 1 22 22 ILE N N 15 123.33 0.1 . 1 . . . . . 22 ILE N . 21098 1 253 . 1 . 1 23 23 ALA H H 1 8.17 0.02 . 1 . . . . . 23 ALA H . 21098 1 254 . 1 . 1 23 23 ALA HA H 1 4.15 0.02 . 1 . . . . . 23 ALA HA . 21098 1 255 . 1 . 1 23 23 ALA HB1 H 1 1.27 0.02 . 1 . . . . . 23 ALA MB . 21098 1 256 . 1 . 1 23 23 ALA HB2 H 1 1.27 0.02 . 1 . . . . . 23 ALA MB . 21098 1 257 . 1 . 1 23 23 ALA HB3 H 1 1.27 0.02 . 1 . . . . . 23 ALA MB . 21098 1 258 . 1 . 1 23 23 ALA CA C 13 52.49 0.1 . 1 . . . . . 23 ALA CA . 21098 1 259 . 1 . 1 23 23 ALA CB C 13 19.61 0.1 . 1 . . . . . 23 ALA CB . 21098 1 260 . 1 . 1 23 23 ALA N N 15 129.53 0.1 . 1 . . . . . 23 ALA N . 21098 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_NOESY_peak_list _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode NOESY_peak_list _Spectral_peak_list.Entry_ID 21098 _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 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chem_shift_list_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data ; Number # Position F1 Position F2 Assign F1 Assign F2 Height Volume Vol. Method 1 277 8.52678 1.46897 (2Ile/4Asn)H 3IleHg1b 4.92810e+04 3.74291e+05 box sum 2 150 1.83737 4.33998 (2Ile/8Arg)Hb (2Ile/8Arg)Ha 4.69745e+05 3.69776e+06 box sum 3 299 0.87394 1.14214 (3Ile/2Ile)Hd1* (3Ile/2Ile)Hg1a 3.54350e+06 2.53065e+07 box sum 4 261 8.45503 3.62642 (7Asn/15Val)H 6ProHda 6.18900e+04 4.63345e+05 box sum 5 353 8.45599 6.89967 (7Asn/15Val)H 7AsnHd2a 3.87670e+04 2.94438e+05 box sum 6 345 7.58550 1.86361 (7Asn/4Asn)Hd2b (19Arg/6Pro)Hb* 4.13850e+04 3.08086e+05 box sum 7 370 1.74138 5.12173 (8Arg/10Pro)(Hba/Hgb) 9CysHa 3.75940e+04 2.80655e+05 box sum 8 294 1.74813 3.01002 (8Arg/19Arg)Hba (20Cys/17Lys)(Hbb/He*) 7.53330e+04 5.19651e+05 box sum 9 50 7.17320 3.16777 (8Arg/21Arg)He (8Arg/21Arg)Hd* 1.95332e+05 1.37951e+06 box sum 10 113 2.85117 8.42316 (9Cys/13His)Hb* (9Cys/22Ile)H 1.64039e+05 1.19846e+06 box sum 11 378 1.76055 3.53627 (10Pro/19Arg)(Hgb/Hba) (11Pro/18Gly)(Hda/Haa) 4.64320e+04 3.31338e+05 box sum 12 175 1.34127 3.76520 (10Pro/5Ala)Hb* (10Pro/6Pro)Hdb 2.70980e+05 1.95452e+06 box sum 13 67 8.45522 2.78800 (15Val/7Asn)H 7AsnHba 3.84605e+05 2.92401e+06 box sum 14 293 0.91043 2.84347 (16Val/15Val)(Hga*/Hgb*) 13HisHba 5.09440e+04 3.31212e+05 box sum 15 310 0.90727 3.53407 (16Val/15Val)(Hga*/Hgb*) 18GlyHaa 5.98430e+04 3.97371e+05 box sum 16 218 0.90833 1.84851 (16Val/2Ile)(Hg*/Hg2*) (16Val/2Ile)Hb 1.43268e+06 1.13587e+07 box sum 17 219 0.89762 1.84188 (16Val/2Ile)(Hga*/Hg2*) (16Val/2Ile)Hb 1.31913e+06 9.99585e+06 box sum 18 118 0.78418 8.44533 (22Ile/14Val)(Hg2*/Hga*) (22Ile/15Val)H 4.46018e+05 3.36028e+06 box sum 19 122 0.78533 5.18452 (22Ile/14Val)(Hg2*/Hga*) 13HisHa 1.25087e+05 8.82834e+05 box sum 20 101 8.44900 0.77851 (22Ile/15Val)H {*}(Hga*/Hg2*/Hga*) 5.17505e+05 3.91907e+06 box sum 21 6 4.06883 4.29176 1ThrHa 1ThrHb 6.16146e+05 3.99910e+06 box sum 22 153 1.40649 4.29336 1ThrHg2* 1ThrHb 1.37996e+06 8.33571e+06 box sum 23 162 1.40726 4.06712 1ThrHg2* 1ThrHa 2.88938e+05 2.00939e+06 box sum 24 279 8.52503 1.15050 2IleH 2IleHg1a 4.58590e+04 3.40637e+05 box sum 25 363 8.50764 4.33983 2IleH 2IleHa 5.51990e+04 4.49369e+05 box sum 26 231 0.85462 1.41327 2IleHd1* 2IleHg1b 2.08460e+06 1.26256e+07 box sum 27 385 0.86199 4.34120 2IleHd1* 2IleHa 6.42020e+04 4.59341e+05 box sum 28 230 1.15195 1.41608 2IleHg1a 2IleHg1b 1.60898e+06 1.28548e+07 box sum 29 313 1.14542 4.34384 2IleHg1a 2IleHa 4.41840e+04 3.33930e+05 box sum 30 120 0.87542 8.28482 3Ile(Hg2*/Hd1*) 3IleH 1.80145e+05 1.35173e+06 box sum 31 220 0.86528 1.80109 3Ile(Hg2*/Hd1*) 3IleHb 6.97978e+05 4.20263e+06 box sum 32 34 8.28600 4.34288 3IleH 2IleHa 1.35001e+06 9.86774e+06 box sum 33 42 8.28516 4.11654 3IleH 3IleHa 2.82291e+05 1.94970e+06 box sum 34 78 8.28621 1.80666 3IleH 3IleHb 5.76458e+05 4.34622e+06 box sum 35 85 8.28612 1.47206 3IleH 3IleHg1b 1.62702e+05 1.21825e+06 box sum 36 88 8.28616 1.14950 3IleH (2Ile/3Ile)Hg1a 1.90487e+05 1.40604e+06 box sum 37 95 8.28618 0.88473 3IleH 3Ile(Hg2*/Hg2*/Hd1*) 3.64955e+05 2.76038e+06 box sum 38 160 1.80390 4.11654 3IleHb 3IleHa 1.79528e+05 1.37951e+06 box sum 39 228 0.86801 1.46891 3IleHd1* 3IleHg1b 1.41361e+06 9.02034e+06 box sum 40 314 1.14627 4.11695 3IleHg1a 3IleHa 5.36690e+04 4.24778e+05 box sum 41 377 1.46477 4.11521 3IleHg1b 3IleHa 4.27020e+04 3.11579e+05 box sum 42 161 0.87643 4.12068 3IleHg2* 3IleHa 4.45570e+05 3.30912e+06 box sum 43 27 8.52502 4.68272 4AsnH 4AsnHa 3.73170e+05 2.67778e+06 box sum 44 41 8.52649 4.11646 4AsnH 3IleHa 1.14270e+06 8.11405e+06 box sum 45 70 8.52654 2.70105 4AsnH 4AsnHba 2.48993e+05 1.84803e+06 box sum 46 77 8.52679 1.80416 4AsnH 3IleHb 1.33680e+05 1.00561e+06 box sum 47 98 8.52671 0.87978 4AsnH 3IleHg2* 2.14952e+05 1.61405e+06 box sum 48 278 8.52916 1.34326 4AsnH 5AlaHb* 4.35480e+04 3.22965e+05 box sum 49 134 2.70899 4.67849 4AsnHba 4AsnHa 2.47906e+05 1.88151e+06 box sum 50 337 2.70765 8.23566 4AsnHba 5AlaH 4.83620e+04 3.70742e+05 box sum 51 137 2.76405 4.66587 4AsnHbb 4AsnHa 2.70315e+05 2.05239e+06 box sum 52 340 2.76282 8.52526 4AsnHbb 4AsnH 9.37880e+04 6.63311e+05 box sum 53 247 6.86040 0.88199 4AsnHd2a 14ValHgb* 9.06910e+04 7.11544e+05 box sum 54 350 6.86265 2.69695 4AsnHd2a 4AsnHba 4.83640e+04 3.57286e+05 box sum 55 71 7.58215 2.70775 4AsnHd2b 4AsnHba 1.19462e+05 8.72764e+05 box sum 56 244 7.58070 0.89218 4AsnHd2b 14ValHgb* 1.02741e+05 7.71384e+05 box sum 57 270 7.58196 4.60335 4AsnHd2b 14ValHa 5.67670e+04 4.17419e+05 box sum 58 367 7.58285 4.39981 4AsnHd2b 6ProHa 3.15180e+04 2.41262e+05 box sum 59 368 7.57665 3.77302 4AsnHd2b 6ProHdb 3.26500e+04 2.35112e+05 box sum 60 28 8.23075 4.67946 5AlaH 4AsnHa 1.24167e+06 8.39646e+06 box sum 61 32 8.22990 4.57582 5AlaH 5AlaHa 3.56154e+05 2.37098e+06 box sum 62 86 8.23082 1.34085 5AlaH 5AlaHb* 8.45515e+05 5.68167e+06 box sum 63 96 8.23008 0.88327 5AlaH (3Ile/14Val)(Hg2*/Hgb*) 1.29002e+05 9.92335e+05 box sum 64 253 8.23055 8.52833 5AlaH 4AsnH 8.84590e+04 5.89121e+05 box sum 65 260 8.23115 3.76364 5AlaH 6ProHdb 8.03730e+04 5.75205e+05 box sum 66 262 8.23022 3.62489 5AlaH 6ProHda 5.94460e+04 4.05083e+05 box sum 67 289 8.23054 0.77362 5AlaH (15Val/14Val)Hga* 4.29960e+04 3.44220e+05 box sum 68 359 8.23070 2.76744 5AlaH 4AsnHbb 1.07839e+05 7.91347e+05 box sum 69 144 1.34084 4.57351 5AlaHb* 5AlaHa 1.06592e+06 7.08227e+06 box sum 70 178 1.34097 3.62851 5AlaHb* 6ProHda 4.52256e+05 3.14215e+06 box sum 71 177 1.88430 3.62762 6ProHba 6ProHda 1.22156e+05 9.48634e+05 box sum 72 210 1.86571 2.27272 6ProHba 6ProHbb 1.57955e+06 1.20712e+07 box sum 73 149 2.27757 4.40509 6ProHbb 6ProHa 3.44427e+05 2.65761e+06 box sum 74 302 2.27289 3.76225 6ProHbb 6ProHdb 8.33040e+04 6.43572e+05 box sum 75 303 2.27540 3.63172 6ProHbb 6ProHda 4.17990e+04 3.32279e+05 box sum 76 5 3.63014 4.57415 6ProHda 5AlaHa 6.81882e+05 5.19938e+06 box sum 77 8 3.63144 3.76042 6ProHda 6ProHdb 5.01572e+06 3.65114e+07 box sum 78 4 3.75920 4.57423 6ProHdb 5AlaHa 7.27693e+05 5.57169e+06 box sum 79 174 2.00465 3.76057 6ProHg* 6ProHdb 6.39549e+05 4.97095e+06 box sum 80 176 2.00390 3.62729 6ProHg* 6ProHda 4.84240e+05 3.84724e+06 box sum 81 209 2.01392 2.27004 6ProHg* 6ProHbb 8.08733e+05 6.21799e+06 box sum 82 316 2.00444 4.57521 6ProHg* 5AlaHa 6.52220e+04 5.03534e+05 box sum 83 33 8.45538 4.40415 7AsnH 6ProHa 1.01770e+06 7.20939e+06 box sum 84 254 8.45607 2.27445 7AsnH 6ProHbb 9.36600e+04 6.45520e+05 box sum 85 139 2.78192 4.63090 7AsnHba 7AsnHa 4.28756e+05 3.08706e+06 box sum 86 338 2.78175 8.19224 7AsnHba 8ArgH 6.36390e+04 4.76039e+05 box sum 87 382 2.79771 3.02225 7AsnHba 20CysHbb 1.97302e+05 1.60559e+06 box sum 88 111 2.81769 8.44964 7AsnHbb 7AsnH 1.75922e+05 1.27804e+06 box sum 89 117 2.81908 7.58228 7AsnHbb 7AsnHd2b 1.23897e+05 9.06738e+05 box sum 90 140 2.81891 4.62453 7AsnHbb 7AsnHa 5.14365e+05 3.62280e+06 box sum 91 322 2.82614 4.95632 7AsnHbb 20CysHa 7.62310e+04 5.78470e+05 box sum 92 330 2.82060 6.90980 7AsnHbb 7AsnHd2a 6.56920e+04 4.74442e+05 box sum 93 381 2.82415 3.02415 7AsnHbb 20CysHbb 1.95905e+05 1.53198e+06 box sum 94 25 6.90962 4.76897 7AsnHd2a 19ArgHa 1.52496e+05 1.03400e+06 box sum 95 69 6.91048 2.79356 7AsnHd2a 7AsnHba 1.30551e+05 9.28484e+05 box sum 96 246 6.91207 0.88968 7AsnHd2a 16ValHga* 8.97050e+04 6.92536e+05 box sum 97 271 6.91002 4.59817 7AsnHd2a 14ValHa 6.91910e+04 4.44502e+05 box sum 98 291 6.90974 0.77305 7AsnHd2a 15ValHga* 4.53280e+04 3.46321e+05 box sum 99 348 6.90700 1.86571 7AsnHd2a 19ArgHbb 3.46770e+04 2.75101e+05 box sum 100 351 6.91138 2.59763 7AsnHd2a 9CysHba 3.53490e+04 2.42454e+05 box sum 101 23 7.58063 4.77047 7AsnHd2b 19ArgHa 4.34913e+05 2.91064e+06 box sum 102 68 7.58175 2.78577 7AsnHd2b 7AsnHba 2.47827e+05 1.76904e+06 box sum 103 290 7.58247 0.77582 7AsnHd2b 15ValHga* 4.38860e+04 3.34126e+05 box sum 104 29 8.18254 4.62508 8ArgH 7AsnHa 7.04510e+05 5.10484e+06 box sum 105 35 8.18093 4.33915 8ArgH 8ArgHa 3.12064e+05 2.19067e+06 box sum 106 66 8.17920 2.81097 8ArgH 7AsnHbb 1.32456e+05 1.04295e+06 box sum 107 76 8.18235 1.84637 8ArgH 8ArgHbb 2.71499e+05 2.03197e+06 box sum 108 79 8.18235 1.74489 8ArgH 8ArgHba 3.60626e+05 2.66145e+06 box sum 109 84 8.18171 1.57948 8ArgH 8ArgHg* 2.50077e+05 1.88656e+06 box sum 110 106 8.18060 8.43116 8ArgH 9CysH 1.97418e+05 1.47023e+06 box sum 111 264 8.17712 3.17327 8ArgH 8ArgHd* 5.78240e+04 4.34128e+05 box sum 112 151 1.75187 4.33792 8ArgHba 8ArgHa 2.57331e+05 2.04118e+06 box sum 113 196 1.74065 3.18219 8ArgHba 8ArgHd* 2.51032e+05 2.19392e+06 box sum 114 198 1.84355 3.17736 8ArgHbb 8ArgHd* 2.86963e+05 2.36004e+06 box sum 115 232 1.83215 1.58677 8ArgHbb 8ArgHg* 2.12906e+06 1.65893e+07 box sum 116 305 3.17041 4.33967 8ArgHd* 8ArgHa 1.25065e+05 8.91524e+05 box sum 117 152 1.58877 4.33924 8ArgHg* 8ArgHa 2.48619e+05 1.90759e+06 box sum 118 200 1.58876 3.16878 8ArgHg* 8ArgHd* 7.79806e+05 5.88900e+06 box sum 119 17 8.41874 5.12311 9CysH 9CysHa 3.36153e+05 2.39071e+06 box sum 120 63 8.41811 2.85854 9CysH 9CysHbb 2.77671e+05 2.11270e+06 box sum 121 72 8.41807 2.59838 9CysH 9CysHba 6.77040e+05 5.04635e+06 box sum 122 75 8.41827 1.84773 9CysH 8ArgHbb 1.99352e+05 1.54123e+06 box sum 123 81 8.42134 1.73445 9CysH 8ArgHba 1.77376e+05 1.44278e+06 box sum 124 259 8.42013 3.77580 9CysH 10ProHdb 6.08430e+04 4.48869e+05 box sum 125 125 2.59897 5.11966 9CysHba 9CysHa 2.23266e+05 1.51004e+06 box sum 126 189 2.60195 3.29475 9CysHba 13HisHbb 2.69988e+05 2.14348e+06 box sum 127 193 2.60129 2.86386 9CysHba 9CysHbb 3.02659e+06 2.40561e+07 box sum 128 304 2.59943 3.78315 9CysHba 10ProHdb 4.89130e+04 2.96700e+05 box sum 129 328 2.59743 4.60068 9CysHba 14ValHa 5.22400e+04 3.61859e+05 box sum 130 383 2.60350 3.02836 9CysHba 20CysHbb 6.45660e+04 5.02548e+05 box sum 131 123 2.85272 5.12694 9CysHbb 9CysHa 4.66043e+05 3.50790e+06 box sum 132 170 2.84815 3.78118 9CysHbb 10ProHdb 3.51524e+05 2.69153e+06 box sum 133 136 1.34245 4.67012 10ProHba 10ProHa 1.71853e+05 1.33823e+06 box sum 134 183 1.35466 3.54232 10ProHba 11ProHda 1.34229e+05 1.07094e+06 box sum 135 207 1.35601 2.34201 10ProHba 10ProHbb 9.66970e+05 7.82583e+06 box sum 136 221 1.33711 1.75251 10ProHba 10ProHgb 2.77434e+05 2.11854e+06 box sum 137 295 1.33775 2.79045 10ProHba 10ProHda 8.98610e+04 7.26356e+05 box sum 138 135 2.34298 4.66866 10ProHbb 10ProHa 4.97046e+05 3.96550e+06 box sum 139 167 2.35192 3.82577 10ProHbb 11ProHdb 1.67306e+05 1.36350e+06 box sum 140 179 2.34216 3.54587 10ProHbb 11ProHda 2.73324e+05 2.21756e+06 box sum 141 124 2.79533 5.12063 10ProHda 9CysHa 3.10436e+05 2.47119e+06 box sum 142 173 2.79319 3.77921 10ProHda 10ProHdb 1.38681e+06 1.10611e+07 box sum 143 13 3.77962 5.12069 10ProHdb 9CysHa 1.08656e+06 8.32836e+06 box sum 144 172 1.28303 3.78235 10ProHga 10ProHdb 2.07155e+05 1.68644e+06 box sum 145 201 1.29003 2.79270 10ProHga 10ProHda 2.35575e+05 1.89167e+06 box sum 146 208 1.29647 2.34131 10ProHga 10ProHbb 5.25517e+05 4.17014e+06 box sum 147 222 1.28248 1.74769 10ProHga 10ProHgb 1.48556e+06 1.16516e+07 box sum 148 331 1.29309 4.66978 10ProHga 10ProHa 9.13890e+04 6.94196e+05 box sum 149 336 1.30182 8.01475 10ProHga 13HisH 5.32280e+04 3.86067e+05 box sum 150 379 1.29199 3.29632 10ProHga 13HisHbb 3.59860e+04 2.47907e+05 box sum 151 138 1.74999 4.66709 10ProHgb 10ProHa 1.11344e+05 8.88824e+05 box sum 152 171 1.75400 3.78033 10ProHgb 10ProHdb 2.94475e+05 2.33223e+06 box sum 153 202 1.75797 2.79502 10ProHgb 10ProHda 1.10602e+05 8.61997e+05 box sum 154 206 1.74930 2.34016 10ProHgb 10ProHbb 3.01246e+05 2.39170e+06 box sum 155 369 1.75932 5.12145 10ProHgb 9CysHa 3.45980e+04 2.56039e+05 box sum 156 148 1.88566 4.42615 11ProHba 11ProHa 2.73077e+05 2.16198e+06 box sum 157 169 1.89510 3.83177 11ProHba 11ProHdb 1.64705e+05 1.30792e+06 box sum 158 182 1.88947 3.54547 11ProHba 11ProHda 1.91690e+05 1.54152e+06 box sum 159 205 1.88479 2.37722 11ProHba 11ProHbb 2.30871e+06 1.79880e+07 box sum 160 211 1.89756 2.13906 11ProHba 11ProHgb 8.52657e+05 6.42057e+06 box sum 161 146 2.38071 4.43542 11ProHbb 11ProHa 4.81596e+05 3.87963e+06 box sum 162 3 3.54833 4.66872 11ProHda 10ProHa 4.63744e+05 3.67530e+06 box sum 163 9 3.54858 3.83039 11ProHda 11ProHdb 3.20401e+06 2.52248e+07 box sum 164 376 3.54798 4.43395 11ProHda 11ProHa 3.69230e+04 2.62746e+05 box sum 165 2 3.83043 4.66898 11ProHdb 10ProHa 1.08105e+06 8.24524e+06 box sum 166 325 3.82310 4.43527 11ProHdb 11ProHa 6.28070e+04 4.81507e+05 box sum 167 147 2.04087 4.43307 11ProHga 11ProHa 1.65515e+05 1.24143e+06 box sum 168 166 2.03105 3.83961 11ProHga 11ProHdb 5.22598e+05 4.32246e+06 box sum 169 181 2.04218 3.54545 11ProHga 11ProHda 3.63439e+05 2.76314e+06 box sum 170 204 2.03793 2.37600 11ProHga 11ProHbb 6.36643e+05 4.98786e+06 box sum 171 317 2.04157 4.66664 11ProHga 10ProHa 5.60470e+04 3.61375e+05 box sum 172 145 2.13842 4.43678 11ProHgb 11ProHa 1.17394e+05 8.82004e+05 box sum 173 168 2.13870 3.83066 11ProHgb 11ProHdb 4.91360e+05 3.72387e+06 box sum 174 180 2.14072 3.54583 11ProHgb 11ProHda 5.67583e+05 4.42757e+06 box sum 175 203 2.13832 2.37446 11ProHgb 11ProHbb 5.26783e+05 4.00793e+06 box sum 176 234 9.17044 3.80006 12GlyH 12GlyHaa 8.31420e+04 6.74785e+05 box sum 177 236 9.16525 4.43598 12GlyH 11ProHa 9.09090e+04 7.28624e+05 box sum 178 273 9.17187 4.24667 12GlyH 12GlyHab 4.25180e+04 3.39716e+05 box sum 179 7 3.81556 4.23908 12GlyHaa 12GlyHab 2.02102e+06 1.29729e+07 box sum 180 327 4.23027 4.43849 12GlyHab 11ProHa 4.96580e+04 3.73985e+05 box sum 181 16 8.00285 5.18479 13HisH 13HisHa 1.66596e+05 1.26285e+06 box sum 182 49 7.99895 3.29424 13HisH 13HisHbb 3.11928e+05 2.46953e+06 box sum 183 64 8.00118 2.84228 13HisH (13His/9Cys)Hb* 1.21486e+05 9.89157e+05 box sum 184 235 7.99925 3.79910 13HisH 12GlyHaa 1.01192e+05 8.14530e+05 box sum 185 243 7.99127 0.88301 13HisH 14ValHgb* 7.15840e+04 5.90811e+05 box sum 186 268 8.00211 4.43518 13HisH 11ProHa 6.08220e+04 4.78748e+05 box sum 187 269 8.00129 4.24094 13HisH 12GlyHab 7.99240e+04 6.51705e+05 box sum 188 121 2.84852 5.17876 13HisHba 13HisHa 4.80102e+05 3.40362e+06 box sum 189 188 2.84808 3.29425 13HisHba 13HisHbb 3.52556e+06 2.47978e+07 box sum 190 321 2.84932 4.95615 13HisHba 20CysHa 1.05660e+05 7.44128e+05 box sum 191 339 2.84398 8.17672 13HisHba 23AlaH 4.05110e+04 3.12873e+05 box sum 192 380 2.85194 3.01824 13HisHba 20CysHbb 3.12048e+05 2.34735e+06 box sum 193 12 3.29433 5.18265 13HisHbb 13HisHa 2.78013e+05 2.09387e+06 box sum 194 375 3.29345 4.95431 13HisHbb 20CysHa 3.50470e+04 2.55278e+05 box sum 195 21 6.57379 4.80254 13HisHd2 21ArgHa 1.18864e+05 9.17717e+05 box sum 196 65 6.57397 2.83616 13HisHd2 13HisHba 1.82775e+05 1.40800e+06 box sum 197 248 6.57562 2.70558 13HisHd2 20CysHba 9.26820e+04 7.29731e+05 box sum 198 266 6.57634 3.29246 13HisHd2 13HisHbb 6.63470e+04 5.14693e+05 box sum 199 267 6.57527 3.01723 13HisHd2 20CysHbb 5.62660e+04 4.24737e+05 box sum 200 274 6.57286 0.78402 13HisHd2 (22Ile/14Val)(Hg2*/Hga*) 4.75670e+04 3.83559e+05 box sum 201 285 6.57459 5.18267 13HisHd2 13HisHa 5.12630e+04 3.86410e+05 box sum 202 356 6.57443 8.43537 13HisHd2 22IleH 3.50630e+04 2.72271e+05 box sum 203 14 9.26624 5.18396 14ValH 13HisHa 1.10090e+06 8.40532e+06 box sum 204 30 9.26547 4.59497 14ValH 14ValHa 3.09697e+05 2.35326e+06 box sum 205 48 9.26655 3.29471 14ValH 13HisHbb 1.60065e+05 1.23764e+06 box sum 206 52 9.26651 2.83764 14ValH 13HisHba 5.27675e+05 4.04117e+06 box sum 207 55 9.26616 2.12322 14ValH 14ValHb 1.22788e+05 9.29978e+05 box sum 208 94 9.26644 0.88411 14ValH 14ValHgb* 3.34121e+05 2.57799e+06 box sum 209 100 9.26624 0.78295 14ValH 14ValHga* 6.62082e+05 5.01335e+06 box sum 210 237 9.26594 4.95566 14ValH 20CysHa 7.06640e+04 5.29692e+05 box sum 211 239 9.26811 1.69062 14ValH 21Arg(Hg*/Hba) 9.57240e+04 7.39278e+05 box sum 212 240 9.26595 1.27082 14ValH 23AlaHb* 7.72870e+04 5.80763e+05 box sum 213 250 9.26489 8.44510 14ValH (15Val/22Ile)H 8.72270e+04 6.79732e+05 box sum 214 272 9.26773 4.27293 14ValH 15ValHa 4.41550e+04 3.30148e+05 box sum 215 275 9.26876 1.90253 14ValH 21ArgHbb 4.21230e+04 3.27438e+05 box sum 216 286 9.26258 8.17377 14ValH 23AlaH 8.11820e+04 6.12895e+05 box sum 217 343 9.26371 2.71341 14ValH 20CysHba 3.58790e+04 2.81032e+05 box sum 218 354 9.26659 8.00088 14ValH 13HisH 3.39840e+04 2.67279e+05 box sum 219 141 2.12347 4.59451 14ValHb 14ValHa 5.88883e+05 4.58279e+06 box sum 220 143 0.78378 4.59589 14ValHga* 14ValHa 3.07151e+05 2.13314e+06 box sum 221 214 0.78458 2.12284 14ValHga* 14ValHb 1.53978e+06 1.02530e+07 box sum 222 224 0.78392 1.68866 14ValHga* 21Arg(Hg*/Hba) 1.84620e+05 1.22738e+06 box sum 223 297 0.78421 1.26963 14ValHga* 23AlaHb* 2.06888e+05 1.28245e+06 box sum 224 142 0.88216 4.59402 14ValHgb* 14ValHa 7.14103e+05 5.10135e+06 box sum 225 213 0.88805 2.12235 14ValHgb* 14ValHb 1.31516e+06 8.07516e+06 box sum 226 296 0.88389 1.28319 14ValHgb* 23AlaHb* 3.87890e+04 -1.98977e+05 box sum 227 320 0.88222 5.18665 14ValHgb* 13HisHa 5.62300e+04 3.58066e+05 box sum 228 31 8.45081 4.59810 15ValH 14ValHa 1.62829e+06 1.19960e+07 box sum 229 38 8.44901 4.28088 15ValH 15ValHa 3.98113e+05 2.93520e+06 box sum 230 73 8.45016 2.12371 15ValH 14ValHb 8.68750e+05 6.42033e+06 box sum 231 74 8.45008 1.94713 15ValH 15ValHb 9.53670e+05 7.17979e+06 box sum 232 92 8.45012 0.90333 15ValH 15ValHgb* 1.05512e+06 7.90018e+06 box sum 233 241 8.45473 1.33847 15ValH 5AlaHb* 7.42850e+04 5.42580e+05 box sum 234 1 4.27825 4.95662 15ValHa 20CysHa 5.29076e+05 4.08142e+06 box sum 235 326 4.28000 4.59577 15ValHa 14ValHa 4.40600e+04 3.28117e+05 box sum 236 154 1.95392 4.27753 15ValHb 15ValHa 1.54385e+05 1.23910e+06 box sum 237 315 1.95226 4.59383 15ValHb 14ValHa 5.16880e+04 3.95473e+05 box sum 238 155 0.76344 4.27803 15ValHga* 15ValHa 7.00760e+05 4.97570e+06 box sum 239 184 0.76389 3.53777 15ValHga* 18GlyHaa 4.13483e+05 3.08120e+06 box sum 240 217 0.77156 1.94781 15ValHga* 15ValHb 1.36742e+06 8.00806e+06 box sum 241 308 0.76563 4.95833 15ValHga* 20CysHa 5.94860e+04 4.32457e+05 box sum 242 309 0.75290 4.77179 15ValHga* 19ArgHa 8.25580e+04 5.22299e+05 box sum 243 384 0.76418 3.85902 15ValHga* 17LysHa 3.30480e+04 2.10520e+05 box sum 244 387 0.76587 0.90861 15ValHga* 15ValHgb* 1.92500e+06 1.41256e+07 box sum 245 216 0.91433 1.94856 15ValHgb* 15ValHb 1.84165e+06 1.15545e+07 box sum 246 37 9.02833 4.27771 16ValH 15ValHa 1.77324e+06 1.41371e+07 box sum 247 57 9.02835 1.85150 16ValH 16ValHb 5.05770e+05 4.08805e+06 box sum 248 60 9.03163 1.68622 16ValH 21ArgHba 1.32729e+05 1.10052e+06 box sum 249 91 9.02792 0.90439 16ValH 16ValHga* 5.21318e+05 4.20063e+06 box sum 250 102 9.02808 0.76459 16ValH 15ValHga* 3.83282e+05 3.06495e+06 box sum 251 249 9.02946 4.95725 16ValH 20CysHa 1.07579e+05 8.58302e+05 box sum 252 251 9.02638 8.44529 16ValH 15ValH 7.68720e+04 5.99060e+05 box sum 253 287 9.03587 8.15436 16ValH 18GlyH 5.43670e+04 4.06813e+05 box sum 254 360 9.02842 1.94479 16ValH 15ValHb 6.67660e+04 5.41980e+05 box sum 255 364 9.01815 4.77765 16ValH 19ArgHa 3.86630e+04 2.77049e+05 box sum 256 109 4.19541 9.02867 16ValHa 16ValH 2.73147e+05 2.03492e+06 box sum 257 373 4.19207 8.15511 16ValHa 18GlyH 7.22410e+04 5.70285e+05 box sum 258 156 1.85939 4.19551 16ValHb 16ValHa 1.91634e+05 1.50249e+06 box sum 259 126 0.90877 4.95569 16ValHga* 20CysHa 1.64143e+05 1.14092e+06 box sum 260 197 0.90196 3.18617 16ValHga* 21ArgHd* 1.58600e+05 1.24984e+06 box sum 261 223 0.89853 1.69011 16ValHga* 21ArgHba 4.16263e+05 3.12775e+06 box sum 262 157 0.92221 4.19354 16ValHgb* 16ValHa 9.66743e+05 7.24644e+06 box sum 263 229 0.92323 1.46042 16ValHgb* 17LysHg* 3.67574e+05 2.55924e+06 box sum 264 292 0.92138 3.00246 16ValHgb* 17LysHe* 6.47630e+04 4.61942e+05 box sum 265 312 0.92223 3.85362 16ValHgb* 17LysHa 5.01610e+04 3.20968e+05 box sum 266 39 9.57533 4.19399 17LysH 16ValHa 7.12067e+05 5.18934e+06 box sum 267 45 9.57517 3.85407 17LysH 17LysHa 5.75535e+05 4.27133e+06 box sum 268 62 9.57448 1.44941 17LysH 17LysHg* 1.74740e+05 1.34621e+06 box sum 269 89 9.57477 0.91510 17LysH 16ValHgb* 2.52418e+05 1.90687e+06 box sum 270 105 9.57577 8.15172 17LysH 18GlyH 1.40654e+05 1.05527e+06 box sum 271 256 9.57509 1.77740 17LysH 17LysHba 8.77540e+04 6.69948e+05 box sum 272 257 9.57756 2.01042 17LysH 17LysHbb 5.85710e+04 4.57283e+05 box sum 273 282 9.57231 0.76622 17LysH 15ValHga* 7.42950e+04 5.61047e+05 box sum 274 361 9.57512 9.03315 17LysH 16ValH 4.20140e+04 3.12731e+05 box sum 275 365 9.57250 3.54015 17LysH 18GlyHaa 3.13530e+04 2.21822e+05 box sum 276 114 3.85558 8.15215 17LysHa 18GlyH 4.37775e+05 3.49745e+06 box sum 277 164 1.79282 3.85525 17LysHba 17LysHa 1.56693e+05 1.16893e+06 box sum 278 212 1.79087 2.00534 17LysHba 17LysHbb 2.94831e+06 2.25412e+07 box sum 279 163 2.01275 3.84806 17LysHbb 17LysHa 5.06990e+05 4.08563e+06 box sum 280 165 1.44409 3.85427 17LysHg* 17LysHa 2.31881e+05 1.87238e+06 box sum 281 215 1.45653 2.00455 17LysHg* 17LysHbb 5.39865e+05 4.08090e+06 box sum 282 225 1.44322 1.66200 17LysHg* 17LysHda 6.85085e+05 5.33511e+06 box sum 283 43 8.15150 4.11933 18GlyH 18GlyHab 6.02076e+05 4.48673e+06 box sum 284 103 8.15257 0.76423 18GlyH 15ValHga* 6.69463e+05 5.14307e+06 box sum 285 255 8.15203 2.00752 18GlyH 17LysHbb 1.00345e+05 7.61684e+05 box sum 286 352 8.15454 1.43333 18GlyH 17LysHg* 5.47440e+04 4.09000e+05 box sum 287 358 8.15198 0.90609 18GlyH (16Val/15Val)(Hg*/Hgb*) 1.65834e+05 1.32697e+06 box sum 288 372 8.15231 7.76724 18GlyH 19ArgH 3.42444e+05 2.56421e+06 box sum 289 10 3.55098 4.11898 18GlyHaa 18GlyHab 3.04519e+06 2.22222e+07 box sum 290 115 3.55260 8.15400 18GlyHaa 18GlyH 6.94618e+05 5.11047e+06 box sum 291 26 7.76478 4.76254 19ArgH 19ArgHa 3.46297e+05 2.46690e+06 box sum 292 44 7.76715 4.11933 19ArgH 18GlyHab 2.15377e+05 1.66661e+06 box sum 293 46 7.76825 3.53869 19ArgH 18GlyHaa 2.16226e+05 1.67889e+06 box sum 294 80 7.76791 1.75128 19ArgH 19ArgHba 6.04170e+05 4.64390e+06 box sum 295 83 7.76704 1.64690 19ArgH 19ArgHg* 3.35864e+05 2.61920e+06 box sum 296 93 7.76687 0.90777 19ArgH 16ValHga* 1.71653e+05 1.34346e+06 box sum 297 104 7.76747 0.76361 19ArgH 15ValHga* 3.77931e+05 2.86830e+06 box sum 298 108 7.76800 9.02886 19ArgH 16ValH 3.69181e+05 2.81278e+06 box sum 299 238 7.76816 4.27928 19ArgH 15ValHa 9.74370e+04 7.34688e+05 box sum 300 263 7.76809 3.22493 19ArgH 19ArgHd* 6.70300e+04 5.23245e+05 box sum 301 276 7.76924 2.00694 19ArgH 17LysHbb 4.36000e+04 3.44914e+05 box sum 302 283 7.76580 3.85400 19ArgH 17LysHa 5.72760e+04 4.37609e+05 box sum 303 132 1.75254 4.76439 19ArgHba 19ArgHa 1.89365e+05 1.53728e+06 box sum 304 335 1.75512 8.91734 19ArgHba 20CysH 8.60750e+04 6.67424e+05 box sum 305 116 1.85835 7.76933 19ArgHbb 19ArgH 1.80977e+05 1.38651e+06 box sum 306 131 1.85742 4.76647 19ArgHbb 19ArgHa 2.46776e+05 1.96502e+06 box sum 307 194 1.85499 3.20868 19ArgHbb 19ArgHd* 2.65092e+05 2.19963e+06 box sum 308 306 3.20553 4.79686 19ArgHd* 21ArgHa 1.10577e+05 8.70973e+05 box sum 309 24 7.17521 4.77075 19ArgHe 19ArgHa 6.30942e+05 4.97513e+06 box sum 310 346 7.17569 1.86636 19ArgHe 19ArgHbb 3.37640e+04 2.81228e+05 box sum 311 133 1.65382 4.76917 19ArgHg* 19ArgHa 2.03964e+05 1.68780e+06 box sum 312 190 1.65308 3.22147 19ArgHg* 19ArgHd* 7.04329e+05 5.46597e+06 box sum 313 19 8.91726 4.95668 20CysH 20CysHa 2.50516e+05 1.80054e+06 box sum 314 22 8.91757 4.76693 20CysH 19ArgHa 1.15260e+06 8.34862e+06 box sum 315 54 8.91747 2.70665 20CysH 20CysHba 2.24143e+05 1.63681e+06 box sum 316 58 8.91797 1.86436 20CysH 19ArgHbb 3.55556e+05 2.61183e+06 box sum 317 61 8.91700 1.65012 20CysH 19ArgHg* 1.39973e+05 1.01936e+06 box sum 318 265 8.91600 3.22280 20CysH 19ArgHd* 5.97130e+04 4.45587e+05 box sum 319 344 8.91706 2.84786 20CysH (13His/9Cys)Hb* 3.29820e+04 2.56350e+05 box sum 320 349 8.91853 4.27631 20CysH 15ValHa 4.45030e+04 3.40288e+05 box sum 321 371 8.91811 7.77456 20CysH 19ArgH 5.75520e+04 4.07774e+05 box sum 322 128 2.71751 4.95549 20CysHba 20CysHa 1.99261e+05 1.53819e+06 box sum 323 191 2.71743 3.02200 20CysHba 20CysHbb 1.87283e+06 1.43551e+07 box sum 324 192 2.71676 2.86393 20CysHba 9CysHbb 3.40179e+05 2.57980e+06 box sum 325 110 3.02179 8.91772 20CysHbb 20CysH 2.60844e+05 1.89526e+06 box sum 326 127 3.02162 4.95481 20CysHbb 20CysHa 2.20997e+05 1.69443e+06 box sum 327 323 3.01936 5.11582 20CysHbb 9CysHa 4.52560e+04 3.30825e+05 box sum 328 130 1.69143 4.80189 21Arg(Hga/Hba) 21ArgHa 4.04831e+05 3.25380e+06 box sum 329 318 1.68892 4.95522 21Arg(Hgb/Hba) 20CysHa 6.46350e+04 4.82162e+05 box sum 330 18 9.62914 4.95630 21ArgH 20CysHa 1.67043e+06 1.25999e+07 box sum 331 20 9.62662 4.79896 21ArgH 21ArgHa 3.15093e+05 2.44444e+06 box sum 332 36 9.62978 4.27856 21ArgH 15ValHa 1.55952e+05 1.17672e+06 box sum 333 51 9.62899 2.83727 21ArgH 13HisHba 2.23176e+05 1.71252e+06 box sum 334 53 9.62995 2.70687 21ArgH 20CysHba 1.41309e+05 1.09612e+06 box sum 335 56 9.62911 1.90464 21ArgH 21ArgHbb 2.45011e+05 1.89673e+06 box sum 336 59 9.62918 1.69229 21ArgH 21ArgHba 6.56899e+05 5.07806e+06 box sum 337 90 9.62976 0.89809 21ArgH 16ValHga* 1.97916e+05 1.52019e+06 box sum 338 99 9.62806 0.78013 21ArgH 14ValHga* 1.40421e+05 1.05897e+06 box sum 339 107 9.62928 9.26643 21ArgH 14ValH 4.07582e+05 3.07829e+06 box sum 340 233 9.62851 3.01915 21ArgH 20CysHbb 9.18130e+04 6.97695e+05 box sum 341 252 9.62857 9.02893 21ArgH 16ValH 7.98260e+04 5.96807e+05 box sum 342 258 9.62710 3.29563 21ArgH 13HisHbb 6.20660e+04 4.50209e+05 box sum 343 281 9.62625 3.18390 21ArgH 21ArgHd* 4.05440e+04 3.32602e+05 box sum 344 284 9.62685 5.18139 21ArgH 13HisHa 4.71750e+04 3.45085e+05 box sum 345 288 9.63229 8.44565 21ArgH (15Val/22Ile)H 6.45050e+04 5.03179e+05 box sum 346 342 9.62726 3.52752 21ArgH 22IleHa 4.16930e+04 3.09877e+05 box sum 347 355 9.63118 8.91769 21ArgH 20CysH 3.91420e+04 3.00692e+05 box sum 348 366 9.63235 4.59102 21ArgH 14ValHa 3.29870e+04 2.51661e+05 box sum 349 129 1.90240 4.80241 21ArgHbb 21ArgHa 3.16681e+05 2.48265e+06 box sum 350 195 1.90123 3.18207 21ArgHbb 21ArgHd* 1.71381e+05 1.38228e+06 box sum 351 307 3.15871 4.79402 21ArgHd* 21ArgHa 1.12050e+05 8.64053e+05 box sum 352 245 7.16979 0.88694 21ArgHe 14ValHgb* 6.88060e+04 5.69346e+05 box sum 353 347 7.17879 1.68340 21ArgHe 21ArgHg* 3.96210e+04 3.03316e+05 box sum 354 199 1.68841 3.16850 21ArgHg* 21ArgHd* 7.95727e+05 6.26372e+06 box sum 355 82 8.43314 1.69627 22IleH 21ArgHg* 1.56860e+05 1.30915e+06 box sum 356 242 8.43742 1.20790 22IleH 22IleHg1b 1.06156e+05 8.50878e+05 box sum 357 280 8.42174 3.16836 22IleH 21ArgHd* 4.04070e+04 3.28845e+05 box sum 358 11 3.52113 5.18453 22IleHa 13HisHa 8.44081e+05 6.21233e+06 box sum 359 112 3.52177 8.43559 22IleHa 22IleH 2.86945e+05 2.15525e+06 box sum 360 324 3.51787 4.79380 22IleHa 21ArgHa 5.60960e+04 4.11404e+05 box sum 361 329 3.52114 6.57318 22IleHa 13HisHd2 6.81400e+04 4.97824e+05 box sum 362 341 3.52136 9.26852 22IleHa 14ValH 1.03408e+05 7.48836e+05 box sum 363 119 1.53801 8.43482 22IleHb 22IleH 3.66551e+05 2.94919e+06 box sum 364 185 1.53972 3.51978 22IleHb 22IleHa 2.53664e+05 2.02311e+06 box sum 365 332 1.54213 8.17314 22IleHb 23AlaH 5.60670e+04 4.40804e+05 box sum 366 187 0.70699 3.52059 22IleHd1* 22IleHa 1.73230e+05 1.24006e+06 box sum 367 226 0.70763 1.53700 22IleHd1* 22IleHb 2.80455e+05 2.02054e+06 box sum 368 298 0.70185 1.20616 22IleHd1* 22IleHg1b 2.85518e+06 1.76460e+07 box sum 369 333 0.70903 8.17439 22IleHd1* 23AlaH 6.35970e+04 4.46053e+05 box sum 370 311 0.86658 3.52071 22IleHg1a 22IleHa 6.97520e+04 5.36941e+05 box sum 371 301 1.20621 3.52068 22IleHg1b 22IleHa 7.61300e+04 5.97872e+05 box sum 372 374 1.20622 8.17304 22IleHg1b 23AlaH 4.07410e+04 3.17195e+05 box sum 373 159 0.78275 4.15156 22IleHg2* 23AlaHa 2.68140e+05 1.99049e+06 box sum 374 186 0.78816 3.52206 22IleHg2* 22IleHa 4.32093e+05 3.34026e+06 box sum 375 227 0.77193 1.53536 22IleHg2* 22IleHb 3.73915e+05 1.78862e+06 box sum 376 15 8.17385 5.18400 23AlaH 13HisHa 5.75274e+05 4.03470e+06 box sum 377 40 8.17131 4.14209 23AlaH 23AlaHa 4.87851e+05 3.87820e+06 box sum 378 47 8.17195 3.52377 23AlaH 22IleHa 2.00207e+06 1.51764e+07 box sum 379 87 8.17391 1.27278 23AlaH 23AlaHb* 8.84437e+05 6.13767e+06 box sum 380 97 8.17328 0.88258 23AlaH 14ValHgb* 2.48787e+05 1.89263e+06 box sum 381 357 8.17183 0.78553 23AlaH (22Ile/14Val)(Hg2*/Hga*) 4.75587e+05 3.74362e+06 box sum 382 158 1.27425 4.14902 23AlaHb* 23AlaHa 5.95058e+05 4.35848e+06 box sum 383 300 1.27687 3.53069 23AlaHb* 22IleHa 8.20630e+04 6.16026e+05 box sum 384 319 1.27236 5.18164 23AlaHb* 13HisHa 9.29820e+04 6.59367e+05 box sum 385 386 1.28704 1.52905 23AlaHb* 22IleHb 1.40887e+05 7.84371e+05 box sum 386 362 8.45140 3.76772 {*}(He1/H/H) (10Pro/6Pro)Hdb 4.35410e+04 3.29400e+05 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 2 . . H 1 'all H' . . 9803.922 . . . . . . . 21098 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $CCPNMR . . 21098 1 stop_ save_