data_21099 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21099 _Entry.Title ; Solution structure of U3-MYRTX-Tb1a peptide from Ant venom. ; _Entry.Type . _Entry.Version_type new _Entry.Submission_date 2022-06-17 _Entry.Accession_date 2022-12-04 _Entry.Last_release_date 2022-12-04 _Entry.Original_release_date 2022-12-04 _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 . . . . 21099 2 Michel TREILHOU . . . . 21099 3 Valentine BARASSE . . . . 21099 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' . 21099 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' . 21099 . . 'BTSB-EA 7417, Universite de Toulouse' . 21099 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID alpha-helix . 21099 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21099 spectral_peak_list 1 21099 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 90 21099 '15N chemical shifts' 21 21099 '1H chemical shifts' 185 21099 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 . 21099 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 21098 'Solution structure of the Secapin-like peptide U17-MYRTX-Tb1a from Ant venom.' 21099 BMRB 21100 'Solution structure of M-MYRTX-Tb1a peptide (Bicarinalin) from Ant peptide venom.' 21099 BMRB 21101 'Solution structure of U9-MYRTX-Tb1a from Ant peptide venom.' 21099 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 21099 _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 . . . 21099 1 2 Nathan Tene N . . . 21099 1 3 Christophe Klopp C . . . 21099 1 4 Francoise Paquet F . . . 21099 1 5 Niklas Tysklind N . . . 21099 1 6 Valerie Troispoux V . . . 21099 1 7 Hadrien Lalague H . . . 21099 1 8 Jerome Orivel J . . . 21099 1 9 Benjamin Lefranc B . . . 21099 1 10 Jerome Leprince J . . . 21099 1 11 Martin Kenne M . . . 21099 1 12 Maurice Tindo M . . . 21099 1 13 Michel Treilhou M . . . 21099 1 14 Axel Touchard A . . . 21099 1 15 Elsa Bonnafe E . . . 21099 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21099 _Assembly.ID 1 _Assembly.Name U3-MYRTX-Tb1a _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 $U3-MYRTX-Tb1a A . yes native no no . . . 21099 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_U3-MYRTX-Tb1a _Entity.Sf_category entity _Entity.Sf_framecode U3-MYRTX-Tb1a _Entity.Entry_ID 21099 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name U3-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 ; VLPALPLLAGLMSLPFLQHK LTN ; _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 'not present' _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 . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 VAL . 21099 1 2 2 LEU . 21099 1 3 3 PRO . 21099 1 4 4 ALA . 21099 1 5 5 LEU . 21099 1 6 6 PRO . 21099 1 7 7 LEU . 21099 1 8 8 LEU . 21099 1 9 9 ALA . 21099 1 10 10 GLY . 21099 1 11 11 LEU . 21099 1 12 12 MET . 21099 1 13 13 SER . 21099 1 14 14 LEU . 21099 1 15 15 PRO . 21099 1 16 16 PHE . 21099 1 17 17 LEU . 21099 1 18 18 GLN . 21099 1 19 19 HIS . 21099 1 20 20 LYS . 21099 1 21 21 LEU . 21099 1 22 22 THR . 21099 1 23 23 ASN . 21099 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 . VAL 1 1 21099 1 . LEU 2 2 21099 1 . PRO 3 3 21099 1 . ALA 4 4 21099 1 . LEU 5 5 21099 1 . PRO 6 6 21099 1 . LEU 7 7 21099 1 . LEU 8 8 21099 1 . ALA 9 9 21099 1 . GLY 10 10 21099 1 . LEU 11 11 21099 1 . MET 12 12 21099 1 . SER 13 13 21099 1 . LEU 14 14 21099 1 . PRO 15 15 21099 1 . PHE 16 16 21099 1 . LEU 17 17 21099 1 . GLN 18 18 21099 1 . HIS 19 19 21099 1 . LYS 20 20 21099 1 . LEU 21 21 21099 1 . THR 22 22 21099 1 . ASN 23 23 21099 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 21099 _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 $U3-MYRTX-Tb1a . 219812 organism . 'Tetramorium bicarinatum' ants . . Eukaryota Metazoa Tetramorium bicarinatum . . . . . . . . . . . . . 21099 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 21099 _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 $U3-MYRTX-Tb1a . 'chemical synthesis' . . . . . . . . . . . . . . . . 21099 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21099 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system TFE-d2 _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 U3-MYRTX-Tb1a 'natural abundance' 1 $assembly 1 $U3-MYRTX-Tb1a . protein 0.8 . . mM 0.03 . . . 21099 1 2 TFE-d2 [U-2H] . . . . . solvent 100 . . % . . . . 21099 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 21099 _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 4.6 0.2 pH 21099 1 temperature 298 . K 21099 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 21099 _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" . . 21099 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 21099 1 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 21099 _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 . . 21099 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 21099 2 'data analysis' . 21099 2 'peak picking' . 21099 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 21099 _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' . . 21099 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 21099 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 21099 _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 21099 _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' . . 21099 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 21099 _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 . . . . . . . . . . . . . . . . . 21099 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_III_HD . . . . . . . . . . . . . . . . . 21099 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_III_HD . . . . . . . . . . . . . . . . . 21099 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_III_HD . . . . . . . . . . . . . . . . . 21099 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 21099 _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 . . . . . 21099 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 21099 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 21099 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 21099 _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 . _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 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21099 1 3 '2D 1H-15N HSQC' 1 $sample_1 isotropic 21099 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 21099 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 . . 21099 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 VAL HA H 1 3.97 . . 1 . . . . . 1 Val HA . 21099 1 2 . 1 . 1 1 1 VAL HB H 1 2.4 . . 1 . . . . . 1 Val HB . 21099 1 3 . 1 . 1 1 1 VAL HG11 H 1 1.19 . . 2 . . . . . 1 Val HG1 . 21099 1 4 . 1 . 1 1 1 VAL HG12 H 1 1.19 . . 2 . . . . . 1 Val HG1 . 21099 1 5 . 1 . 1 1 1 VAL HG13 H 1 1.19 . . 2 . . . . . 1 Val HG1 . 21099 1 6 . 1 . 1 1 1 VAL HG21 H 1 1.20 . . 2 . . . . . 1 Val HG2 . 21099 1 7 . 1 . 1 1 1 VAL HG22 H 1 1.20 . . 2 . . . . . 1 Val HG2 . 21099 1 8 . 1 . 1 1 1 VAL HG23 H 1 1.20 . . 2 . . . . . 1 Val HG2 . 21099 1 9 . 1 . 1 1 1 VAL CA C 13 61.52 . . 1 . . . . . 1 Val CA . 21099 1 10 . 1 . 1 1 1 VAL CB C 13 32.98 . . 1 . . . . . 1 Val CB . 21099 1 11 . 1 . 1 1 1 VAL CG1 C 13 20.01 . . 2 . . . . . 1 Val CG1 . 21099 1 12 . 1 . 1 1 1 VAL CG2 C 13 19.07 . . 2 . . . . . 1 Val CG2 . 21099 1 13 . 1 . 1 2 2 LEU H H 1 8.21 . . 1 . . . . . 2 Leu H . 21099 1 14 . 1 . 1 2 2 LEU HA H 1 4.91 . . 1 . . . . . 2 Leu HA . 21099 1 15 . 1 . 1 2 2 LEU HB2 H 1 1.78 . . 2 . . . . . 2 Leu HB2 . 21099 1 16 . 1 . 1 2 2 LEU HB3 H 1 1.82 . . 2 . . . . . 2 Leu HB3 . 21099 1 17 . 1 . 1 2 2 LEU HD11 H 1 1.13 . . 2 . . . . . 2 Leu HD1 . 21099 1 18 . 1 . 1 2 2 LEU HD12 H 1 1.13 . . 2 . . . . . 2 Leu HD1 . 21099 1 19 . 1 . 1 2 2 LEU HD13 H 1 1.13 . . 2 . . . . . 2 Leu HD1 . 21099 1 20 . 1 . 1 2 2 LEU HD21 H 1 1.13 . . 2 . . . . . 2 Leu HD2 . 21099 1 21 . 1 . 1 2 2 LEU HD22 H 1 1.13 . . 2 . . . . . 2 Leu HD2 . 21099 1 22 . 1 . 1 2 2 LEU HD23 H 1 1.13 . . 2 . . . . . 2 Leu HD2 . 21099 1 23 . 1 . 1 2 2 LEU HG H 1 1.85 . . 1 . . . . . 2 Leu HG . 21099 1 24 . 1 . 1 2 2 LEU CA C 13 53.11 . . 1 . . . . . 2 Leu CA . 21099 1 25 . 1 . 1 2 2 LEU CB C 13 42.55 . . 1 . . . . . 2 Leu CB . 21099 1 26 . 1 . 1 2 2 LEU CD1 C 13 22.97 . . 2 . . . . . 2 Leu CD1 . 21099 1 27 . 1 . 1 2 2 LEU CD2 C 13 24.45 . . 2 . . . . . 2 Leu CD2 . 21099 1 28 . 1 . 1 2 2 LEU CG C 13 27.15 . . 1 . . . . . 2 Leu CG . 21099 1 29 . 1 . 1 2 2 LEU N N 15 124.97 . . 1 . . . . . 2 Leu N . 21099 1 30 . 1 . 1 3 3 PRO HA H 1 4.6 . . 1 . . . . . 3 Pro HA . 21099 1 31 . 1 . 1 3 3 PRO HB2 H 1 2.41 . . 2 . . . . . 3 Pro HB2 . 21099 1 32 . 1 . 1 3 3 PRO HB3 H 1 2.11 . . 2 . . . . . 3 Pro HB3 . 21099 1 33 . 1 . 1 3 3 PRO HD2 H 1 3.80 . . 2 . . . . . 3 Pro HD2 . 21099 1 34 . 1 . 1 3 3 PRO HD3 H 1 4.03 . . 2 . . . . . 3 Pro HD3 . 21099 1 35 . 1 . 1 3 3 PRO HG2 H 1 2.12 . . 2 . . . . . 3 Pro HG2 . 21099 1 36 . 1 . 1 3 3 PRO HG3 H 1 2.22 . . 2 . . . . . 3 Pro HG3 . 21099 1 37 . 1 . 1 3 3 PRO CA C 13 63.07 . . 1 . . . . . 3 Pro CA . 21099 1 38 . 1 . 1 3 3 PRO CB C 13 31.5 . . 1 . . . . . 3 Pro CB . 21099 1 39 . 1 . 1 3 3 PRO CD C 13 50.31 . . 1 . . . . . 3 Pro CD . 21099 1 40 . 1 . 1 3 3 PRO CG C 13 28 . . 1 . . . . . 3 Pro CG . 21099 1 41 . 1 . 1 4 4 ALA H H 1 7.65 . . 1 . . . . . 4 Ala H . 21099 1 42 . 1 . 1 4 4 ALA HA H 1 4.54 . . 1 . . . . . 4 Ala HA . 21099 1 43 . 1 . 1 4 4 ALA HB1 H 1 1.58 . . 1 . . . . . 4 Ala HB . 21099 1 44 . 1 . 1 4 4 ALA HB2 H 1 1.58 . . 1 . . . . . 4 Ala HB . 21099 1 45 . 1 . 1 4 4 ALA HB3 H 1 1.58 . . 1 . . . . . 4 Ala HB . 21099 1 46 . 1 . 1 4 4 ALA CA C 13 52.26 . . 1 . . . . . 4 Ala CA . 21099 1 47 . 1 . 1 4 4 ALA CB C 13 18.65 . . 1 . . . . . 4 Ala CB . 21099 1 48 . 1 . 1 4 4 ALA N N 15 121.08 . . 1 . . . . . 4 Ala N . 21099 1 49 . 1 . 1 5 5 LEU H H 1 7.92 . . 1 . . . . . 5 Leu H . 21099 1 50 . 1 . 1 5 5 LEU HA H 1 4.54 . . 1 . . . . . 5 Leu HA . 21099 1 51 . 1 . 1 5 5 LEU HB2 H 1 1.86 . . 2 . . . . . 5 Leu HB2 . 21099 1 52 . 1 . 1 5 5 LEU HB3 H 1 1.86 . . 2 . . . . . 5 Leu HB3 . 21099 1 53 . 1 . 1 5 5 LEU HD11 H 1 1.10 . . 2 . . . . . 5 Leu HD1 . 21099 1 54 . 1 . 1 5 5 LEU HD12 H 1 1.10 . . 2 . . . . . 5 Leu HD1 . 21099 1 55 . 1 . 1 5 5 LEU HD13 H 1 1.10 . . 2 . . . . . 5 Leu HD1 . 21099 1 56 . 1 . 1 5 5 LEU HD21 H 1 1.15 . . 2 . . . . . 5 Leu HD2 . 21099 1 57 . 1 . 1 5 5 LEU HD22 H 1 1.15 . . 2 . . . . . 5 Leu HD2 . 21099 1 58 . 1 . 1 5 5 LEU HD23 H 1 1.15 . . 2 . . . . . 5 Leu HD2 . 21099 1 59 . 1 . 1 5 5 LEU HG H 1 1.86 . . 1 . . . . . 5 Leu HG . 21099 1 60 . 1 . 1 5 5 LEU CA C 13 58.03 . . 1 . . . . . 5 Leu CA . 21099 1 61 . 1 . 1 5 5 LEU CB C 13 40.62 . . 1 . . . . . 5 Leu CB . 21099 1 62 . 1 . 1 5 5 LEU CD1 C 13 23.77 . . 2 . . . . . 5 Leu CD1 . 21099 1 63 . 1 . 1 5 5 LEU CD2 C 13 24.09 . . 2 . . . . . 5 Leu CD2 . 21099 1 64 . 1 . 1 5 5 LEU CG C 13 27.11 . . 1 . . . . . 5 Leu CG . 21099 1 65 . 1 . 1 5 5 LEU N N 15 120.23 . . 1 . . . . . 5 Leu N . 21099 1 66 . 1 . 1 6 6 PRO HA H 1 4.47 . . 1 . . . . . 6 Pro HA . 21099 1 67 . 1 . 1 6 6 PRO HB2 H 1 1.99 . . 2 . . . . . 6 Pro HB2 . 21099 1 68 . 1 . 1 6 6 PRO HB3 H 1 2.49 . . 2 . . . . . 6 Pro HB3 . 21099 1 69 . 1 . 1 6 6 PRO HD2 H 1 3.88 . . 2 . . . . . 6 Pro HD2 . 21099 1 70 . 1 . 1 6 6 PRO HD3 H 1 3.79 . . 2 . . . . . 6 Pro HD3 . 21099 1 71 . 1 . 1 6 6 PRO HG2 H 1 2.12 . . 2 . . . . . 6 Pro HG2 . 21099 1 72 . 1 . 1 6 6 PRO HG3 H 1 2.23 . . 2 . . . . . 6 Pro HG3 . 21099 1 73 . 1 . 1 6 6 PRO CA C 13 65.58 . . 1 . . . . . 6 Pro CA . 21099 1 74 . 1 . 1 6 6 PRO CB C 13 30.89 . . 1 . . . . . 6 Pro CB . 21099 1 75 . 1 . 1 6 6 PRO CD C 13 49.94 . . 1 . . . . . 6 Pro CD . 21099 1 76 . 1 . 1 6 6 PRO CG C 13 27.92 . . 1 . . . . . 6 Pro CG . 21099 1 77 . 1 . 1 7 7 LEU H H 1 7.38 . . 1 . . . . . 7 Leu H . 21099 1 78 . 1 . 1 7 7 LEU HA H 1 4.4 . . 1 . . . . . 7 Leu HA . 21099 1 79 . 1 . 1 7 7 LEU HB2 H 1 1.91 . . 2 . . . . . 7 Leu HB2 . 21099 1 80 . 1 . 1 7 7 LEU HB3 H 1 1.91 . . 2 . . . . . 7 Leu HB3 . 21099 1 81 . 1 . 1 7 7 LEU HD11 H 1 1.08 . . 2 . . . . . 7 Leu HD1 . 21099 1 82 . 1 . 1 7 7 LEU HD12 H 1 1.08 . . 2 . . . . . 7 Leu HD1 . 21099 1 83 . 1 . 1 7 7 LEU HD13 H 1 1.08 . . 2 . . . . . 7 Leu HD1 . 21099 1 84 . 1 . 1 7 7 LEU HD21 H 1 1.14 . . 2 . . . . . 7 Leu HD2 . 21099 1 85 . 1 . 1 7 7 LEU HD22 H 1 1.14 . . 2 . . . . . 7 Leu HD2 . 21099 1 86 . 1 . 1 7 7 LEU HD23 H 1 1.14 . . 2 . . . . . 7 Leu HD2 . 21099 1 87 . 1 . 1 7 7 LEU HG H 1 1.83 . . 1 . . . . . 7 Leu HG . 21099 1 88 . 1 . 1 7 7 LEU CA C 13 57.41 . . 1 . . . . . 7 Leu CA . 21099 1 89 . 1 . 1 7 7 LEU CB C 13 41.99 . . 1 . . . . . 7 Leu CB . 21099 1 90 . 1 . 1 7 7 LEU CD1 C 13 23.82 . . 2 . . . . . 7 Leu CD1 . 21099 1 91 . 1 . 1 7 7 LEU CD2 C 13 23.35 . . 2 . . . . . 7 Leu CD2 . 21099 1 92 . 1 . 1 7 7 LEU CG C 13 27.34 . . 1 . . . . . 7 Leu CG . 21099 1 93 . 1 . 1 7 7 LEU N N 15 116.77 . . 1 . . . . . 7 Leu N . 21099 1 94 . 1 . 1 8 8 LEU H H 1 7.96 . . 1 . . . . . 8 Leu H . 21099 1 95 . 1 . 1 8 8 LEU HA H 1 4.28 . . 1 . . . . . 8 Leu HA . 21099 1 96 . 1 . 1 8 8 LEU HB2 H 1 1.92 . . 2 . . . . . 8 Leu HB2 . 21099 1 97 . 1 . 1 8 8 LEU HB3 H 1 1.87 . . 2 . . . . . 8 Leu HB3 . 21099 1 98 . 1 . 1 8 8 LEU HD11 H 1 1.05 . . 2 . . . . . 8 Leu HD1 . 21099 1 99 . 1 . 1 8 8 LEU HD12 H 1 1.05 . . 2 . . . . . 8 Leu HD1 . 21099 1 100 . 1 . 1 8 8 LEU HD13 H 1 1.05 . . 2 . . . . . 8 Leu HD1 . 21099 1 101 . 1 . 1 8 8 LEU HD21 H 1 1.09 . . 2 . . . . . 8 Leu HD2 . 21099 1 102 . 1 . 1 8 8 LEU HD22 H 1 1.09 . . 2 . . . . . 8 Leu HD2 . 21099 1 103 . 1 . 1 8 8 LEU HD23 H 1 1.09 . . 2 . . . . . 8 Leu HD2 . 21099 1 104 . 1 . 1 8 8 LEU HG H 1 1.87 . . 1 . . . . . 8 Leu HG . 21099 1 105 . 1 . 1 8 8 LEU CA C 13 57.79 . . 1 . . . . . 8 Leu CA . 21099 1 106 . 1 . 1 8 8 LEU CB C 13 41.97 . . 1 . . . . . 8 Leu CB . 21099 1 107 . 1 . 1 8 8 LEU CD1 C 13 23.29 . . 2 . . . . . 8 Leu CD1 . 21099 1 108 . 1 . 1 8 8 LEU CD2 C 13 23.04 . . 2 . . . . . 8 Leu CD2 . 21099 1 109 . 1 . 1 8 8 LEU CG C 13 27.08 . . 1 . . . . . 8 Leu CG . 21099 1 110 . 1 . 1 8 8 LEU N N 15 119.27 . . 1 . . . . . 8 Leu N . 21099 1 111 . 1 . 1 9 9 ALA H H 1 8.49 . . 1 . . . . . 9 Ala H . 21099 1 112 . 1 . 1 9 9 ALA HA H 1 4.23 . . 1 . . . . . 9 Ala HA . 21099 1 113 . 1 . 1 9 9 ALA HB1 H 1 1.59 . . 1 . . . . . 9 Ala HB . 21099 1 114 . 1 . 1 9 9 ALA HB2 H 1 1.59 . . 1 . . . . . 9 Ala HB . 21099 1 115 . 1 . 1 9 9 ALA HB3 H 1 1.59 . . 1 . . . . . 9 Ala HB . 21099 1 116 . 1 . 1 9 9 ALA CA C 13 55.03 . . 1 . . . . . 9 Ala CA . 21099 1 117 . 1 . 1 9 9 ALA CB C 13 17.63 . . 1 . . . . . 9 Ala CB . 21099 1 118 . 1 . 1 9 9 ALA N N 15 119.48 . . 1 . . . . . 9 Ala N . 21099 1 119 . 1 . 1 10 10 GLY H H 1 8.07 . . 1 . . . . . 10 Gly H . 21099 1 120 . 1 . 1 10 10 GLY HA2 H 1 4.04 . . 2 . . . . . 10 Gly HA2 . 21099 1 121 . 1 . 1 10 10 GLY HA3 H 1 4.04 . . 2 . . . . . 10 Gly HA3 . 21099 1 122 . 1 . 1 10 10 GLY CA C 13 46.74 . . 1 . . . . . 10 Gly CA . 21099 1 123 . 1 . 1 10 10 GLY N N 15 105.52 . . 1 . . . . . 10 Gly N . 21099 1 124 . 1 . 1 11 11 LEU H H 1 8.35 . . 1 . . . . . 11 Leu H . 21099 1 125 . 1 . 1 11 11 LEU HA H 1 4.35 . . 1 . . . . . 11 Leu HA . 21099 1 126 . 1 . 1 11 11 LEU HB2 H 1 1.76 . . 2 . . . . . 11 Leu HB2 . 21099 1 127 . 1 . 1 11 11 LEU HB3 H 1 2.09 . . 2 . . . . . 11 Leu HB3 . 21099 1 128 . 1 . 1 11 11 LEU HD11 H 1 1.04 . . 2 . . . . . 11 Leu HD1 . 21099 1 129 . 1 . 1 11 11 LEU HD12 H 1 1.04 . . 2 . . . . . 11 Leu HD1 . 21099 1 130 . 1 . 1 11 11 LEU HD13 H 1 1.04 . . 2 . . . . . 11 Leu HD1 . 21099 1 131 . 1 . 1 11 11 LEU HD21 H 1 1.07 . . 2 . . . . . 11 Leu HD2 . 21099 1 132 . 1 . 1 11 11 LEU HD22 H 1 1.07 . . 2 . . . . . 11 Leu HD2 . 21099 1 133 . 1 . 1 11 11 LEU HD23 H 1 1.07 . . 2 . . . . . 11 Leu HD2 . 21099 1 134 . 1 . 1 11 11 LEU HG H 1 2.01 . . 1 . . . . . 11 Leu HG . 21099 1 135 . 1 . 1 11 11 LEU CA C 13 57.86 . . 1 . . . . . 11 Leu CA . 21099 1 136 . 1 . 1 11 11 LEU CB C 13 42.11 . . 1 . . . . . 11 Leu CB . 21099 1 137 . 1 . 1 11 11 LEU CD1 C 13 22.43 . . 2 . . . . . 11 Leu CD1 . 21099 1 138 . 1 . 1 11 11 LEU CD2 C 13 24.56 . . 2 . . . . . 11 Leu CD2 . 21099 1 139 . 1 . 1 11 11 LEU CG C 13 26.86 . . 1 . . . . . 11 Leu CG . 21099 1 140 . 1 . 1 11 11 LEU N N 15 122.41 . . 1 . . . . . 11 Leu N . 21099 1 141 . 1 . 1 12 12 MET H H 1 8.39 . . 1 . . . . . 12 Met H . 21099 1 142 . 1 . 1 12 12 MET HA H 1 4.51 . . 1 . . . . . 12 Met HA . 21099 1 143 . 1 . 1 12 12 MET HB2 H 1 2.92 . . 2 . . . . . 12 Met HB2 . 21099 1 144 . 1 . 1 12 12 MET HB3 H 1 2.78 . . 2 . . . . . 12 Met HB3 . 21099 1 145 . 1 . 1 12 12 MET HG2 H 1 2.34 . . 2 . . . . . 12 Met HG2 . 21099 1 146 . 1 . 1 12 12 MET HG3 H 1 2.33 . . 2 . . . . . 12 Met HG3 . 21099 1 147 . 1 . 1 12 12 MET CA C 13 57.13 . . 1 . . . . . 12 Met CA . 21099 1 148 . 1 . 1 12 12 MET CB C 13 32.63 . . 1 . . . . . 12 Met CB . 21099 1 149 . 1 . 1 12 12 MET CG C 13 32.53 . . 1 . . . . . 12 Met CG . 21099 1 150 . 1 . 1 12 12 MET N N 15 115.15 . . 1 . . . . . 12 Met N . 21099 1 151 . 1 . 1 13 13 SER H H 1 7.91 . . 1 . . . . . 13 Ser H . 21099 1 152 . 1 . 1 13 13 SER HA H 1 4.29 . . 1 . . . . . 13 Ser HA . 21099 1 153 . 1 . 1 13 13 SER HB2 H 1 4.29 . . 2 . . . . . 13 Ser HB2 . 21099 1 154 . 1 . 1 13 13 SER HB3 H 1 4.21 . . 2 . . . . . 13 Ser HB3 . 21099 1 155 . 1 . 1 13 13 SER CA C 13 57.79 . . 1 . . . . . 13 Ser CA . 21099 1 156 . 1 . 1 13 13 SER CB C 13 64.2 . . 1 . . . . . 13 Ser CB . 21099 1 157 . 1 . 1 13 13 SER N N 15 112.31 . . 1 . . . . . 13 Ser N . 21099 1 158 . 1 . 1 14 14 LEU H H 1 7.95 . . 1 . . . . . 14 Leu H . 21099 1 159 . 1 . 1 14 14 LEU HA H 1 4.56 . . 1 . . . . . 14 Leu HA . 21099 1 160 . 1 . 1 14 14 LEU HB2 H 1 2.12 . . 2 . . . . . 14 Leu HB2 . 21099 1 161 . 1 . 1 14 14 LEU HB3 H 1 1.75 . . 2 . . . . . 14 Leu HB3 . 21099 1 162 . 1 . 1 14 14 LEU HD11 H 1 1.10 . . 2 . . . . . 14 Leu HD1 . 21099 1 163 . 1 . 1 14 14 LEU HD12 H 1 1.10 . . 2 . . . . . 14 Leu HD1 . 21099 1 164 . 1 . 1 14 14 LEU HD13 H 1 1.10 . . 2 . . . . . 14 Leu HD1 . 21099 1 165 . 1 . 1 14 14 LEU HD21 H 1 1.18 . . 2 . . . . . 14 Leu HD2 . 21099 1 166 . 1 . 1 14 14 LEU HD22 H 1 1.18 . . 2 . . . . . 14 Leu HD2 . 21099 1 167 . 1 . 1 14 14 LEU HD23 H 1 1.18 . . 2 . . . . . 14 Leu HD2 . 21099 1 168 . 1 . 1 14 14 LEU HG H 1 2.04 . . 1 . . . . . 14 Leu HG . 21099 1 169 . 1 . 1 14 14 LEU CA C 13 58.64 . . 1 . . . . . 14 Leu CA . 21099 1 170 . 1 . 1 14 14 LEU CB C 13 40.03 . . 1 . . . . . 14 Leu CB . 21099 1 171 . 1 . 1 14 14 LEU CD1 C 13 24.27 . . 2 . . . . . 14 Leu CD1 . 21099 1 172 . 1 . 1 14 14 LEU CD2 C 13 23.29 . . 2 . . . . . 14 Leu CD2 . 21099 1 173 . 1 . 1 14 14 LEU CG C 13 27.04 . . 1 . . . . . 14 Leu CG . 21099 1 174 . 1 . 1 14 14 LEU N N 15 123.28 . . 1 . . . . . 14 Leu N . 21099 1 175 . 1 . 1 15 15 PRO HA H 1 4.5 . . 1 . . . . . 15 Pro HA . 21099 1 176 . 1 . 1 15 15 PRO HB2 H 1 1.80 . . 2 . . . . . 15 Pro HB2 . 21099 1 177 . 1 . 1 15 15 PRO HB3 H 1 2.44 . . 2 . . . . . 15 Pro HB3 . 21099 1 178 . 1 . 1 15 15 PRO HD2 H 1 3.97 . . 2 . . . . . 15 Pro HD2 . 21099 1 179 . 1 . 1 15 15 PRO HD3 H 1 3.86 . . 2 . . . . . 15 Pro HD3 . 21099 1 180 . 1 . 1 15 15 PRO HG2 H 1 2.23 . . 2 . . . . . 15 Pro HG2 . 21099 1 181 . 1 . 1 15 15 PRO HG3 H 1 2.13 . . 2 . . . . . 15 Pro HG3 . 21099 1 182 . 1 . 1 15 15 PRO CA C 13 65.96 . . 1 . . . . . 15 Pro CA . 21099 1 183 . 1 . 1 15 15 PRO CB C 13 30.93 . . 1 . . . . . 15 Pro CB . 21099 1 184 . 1 . 1 15 15 PRO CD C 13 50.31 . . 1 . . . . . 15 Pro CD . 21099 1 185 . 1 . 1 15 15 PRO CG C 13 27.96 . . 1 . . . . . 15 Pro CG . 21099 1 186 . 1 . 1 16 16 PHE H H 1 7.49 . . 1 . . . . . 16 Phe H . 21099 1 187 . 1 . 1 16 16 PHE HA H 1 4.52 . . 1 . . . . . 16 Phe HA . 21099 1 188 . 1 . 1 16 16 PHE HB2 H 1 3.42 . . 2 . . . . . 16 Phe HB2 . 21099 1 189 . 1 . 1 16 16 PHE HB3 H 1 3.42 . . 2 . . . . . 16 Phe HB3 . 21099 1 190 . 1 . 1 16 16 PHE HD1 H 1 7.43 . . 3 . . . . . 16 Phe HD . 21099 1 191 . 1 . 1 16 16 PHE HD2 H 1 7.43 . . 3 . . . . . 16 Phe HD . 21099 1 192 . 1 . 1 16 16 PHE HE1 H 1 7.53 . . 3 . . . . . 16 Phe HE . 21099 1 193 . 1 . 1 16 16 PHE HE2 H 1 7.53 . . 3 . . . . . 16 Phe HE . 21099 1 194 . 1 . 1 16 16 PHE HZ H 1 7.46 . . 1 . . . . . 16 Phe HZ . 21099 1 195 . 1 . 1 16 16 PHE CA C 13 60.46 . . 1 . . . . . 16 Phe CA . 21099 1 196 . 1 . 1 16 16 PHE CB C 13 38.75 . . 1 . . . . . 16 Phe CB . 21099 1 197 . 1 . 1 16 16 PHE CD1 C 13 131.56 . . 3 . . . . . 16 Phe CD . 21099 1 198 . 1 . 1 16 16 PHE CD2 C 13 131.56 . . 3 . . . . . 16 Phe CD . 21099 1 199 . 1 . 1 16 16 PHE CE1 C 13 131.41 . . 3 . . . . . 16 Phe CE . 21099 1 200 . 1 . 1 16 16 PHE CE2 C 13 131.41 . . 3 . . . . . 16 Phe CE . 21099 1 201 . 1 . 1 16 16 PHE CZ C 13 129.95 . . 1 . . . . . 16 Phe CZ . 21099 1 202 . 1 . 1 16 16 PHE N N 15 115.94 . . 1 . . . . . 16 Phe N . 21099 1 203 . 1 . 1 17 17 LEU H H 1 8.21 . . 1 . . . . . 17 Leu H . 21099 1 204 . 1 . 1 17 17 LEU HA H 1 4.3 . . 1 . . . . . 17 Leu HA . 21099 1 205 . 1 . 1 17 17 LEU HB2 H 1 1.95 . . 2 . . . . . 17 Leu HB2 . 21099 1 206 . 1 . 1 17 17 LEU HB3 H 1 2.00 . . 2 . . . . . 17 Leu HB3 . 21099 1 207 . 1 . 1 17 17 LEU HD11 H 1 1.13 . . 2 . . . . . 17 Leu HD1 . 21099 1 208 . 1 . 1 17 17 LEU HD12 H 1 1.13 . . 2 . . . . . 17 Leu HD1 . 21099 1 209 . 1 . 1 17 17 LEU HD13 H 1 1.13 . . 2 . . . . . 17 Leu HD1 . 21099 1 210 . 1 . 1 17 17 LEU HD21 H 1 1.13 . . 2 . . . . . 17 Leu HD2 . 21099 1 211 . 1 . 1 17 17 LEU HD22 H 1 1.13 . . 2 . . . . . 17 Leu HD2 . 21099 1 212 . 1 . 1 17 17 LEU HD23 H 1 1.13 . . 2 . . . . . 17 Leu HD2 . 21099 1 213 . 1 . 1 17 17 LEU HG H 1 2 . . 1 . . . . . 17 Leu HG . 21099 1 214 . 1 . 1 17 17 LEU CA C 13 57.85 . . 1 . . . . . 17 Leu CA . 21099 1 215 . 1 . 1 17 17 LEU CB C 13 41.96 . . 1 . . . . . 17 Leu CB . 21099 1 216 . 1 . 1 17 17 LEU CD1 C 13 24.51 . . 2 . . . . . 17 Leu CD1 . 21099 1 217 . 1 . 1 17 17 LEU CD2 C 13 23.05 . . 2 . . . . . 17 Leu CD2 . 21099 1 218 . 1 . 1 17 17 LEU CG C 13 26.84 . . 1 . . . . . 17 Leu CG . 21099 1 219 . 1 . 1 17 17 LEU N N 15 121.44 . . 1 . . . . . 17 Leu N . 21099 1 220 . 1 . 1 18 18 GLN H H 1 8.71 . . 1 . . . . . 18 Gln H . 21099 1 221 . 1 . 1 18 18 GLN HA H 1 4.14 . . 1 . . . . . 18 Gln HA . 21099 1 222 . 1 . 1 18 18 GLN HB2 H 1 2.27 . . 2 . . . . . 18 Gln HB2 . 21099 1 223 . 1 . 1 18 18 GLN HB3 H 1 2.27 . . 2 . . . . . 18 Gln HB3 . 21099 1 224 . 1 . 1 18 18 GLN HE21 H 1 7.10 . . 2 . . . . . 18 Gln HE21 . 21099 1 225 . 1 . 1 18 18 GLN HE22 H 1 6.60 . . 2 . . . . . 18 Gln HE22 . 21099 1 226 . 1 . 1 18 18 GLN HG2 H 1 2.62 . . 2 . . . . . 18 Gln HG2 . 21099 1 227 . 1 . 1 18 18 GLN HG3 H 1 2.45 . . 2 . . . . . 18 Gln HG3 . 21099 1 228 . 1 . 1 18 18 GLN CA C 13 59.13 . . 1 . . . . . 18 Gln CA . 21099 1 229 . 1 . 1 18 18 GLN CB C 13 28.3 . . 1 . . . . . 18 Gln CB . 21099 1 230 . 1 . 1 18 18 GLN CG C 13 33.89 . . 1 . . . . . 18 Gln CG . 21099 1 231 . 1 . 1 18 18 GLN N N 15 116.79 . . 1 . . . . . 18 Gln N . 21099 1 232 . 1 . 1 18 18 GLN NE2 N 15 108.04 . . 1 . . . . . 18 Gln NE . 21099 1 233 . 1 . 1 19 19 HIS H H 1 8.2 . . 1 . . . . . 19 His H . 21099 1 234 . 1 . 1 19 19 HIS HA H 1 4.5 . . 1 . . . . . 19 His HA . 21099 1 235 . 1 . 1 19 19 HIS HB2 H 1 3.49 . . 2 . . . . . 19 His HB2 . 21099 1 236 . 1 . 1 19 19 HIS HB3 H 1 3.53 . . 2 . . . . . 19 His HB3 . 21099 1 237 . 1 . 1 19 19 HIS HD2 H 1 7.44 . . 1 . . . . . 19 His HD2 . 21099 1 238 . 1 . 1 19 19 HIS HE1 H 1 8.67 . . 1 . . . . . 19 His HE1 . 21099 1 239 . 1 . 1 19 19 HIS CA C 13 58.54 . . 1 . . . . . 19 His CA . 21099 1 240 . 1 . 1 19 19 HIS CB C 13 28.05 . . 1 . . . . . 19 His CB . 21099 1 241 . 1 . 1 19 19 HIS CD2 C 13 120.17 . . 1 . . . . . 19 His CD2 . 21099 1 242 . 1 . 1 19 19 HIS CE1 C 13 136.32 . . 1 . . . . . 19 His CE1 . 21099 1 243 . 1 . 1 19 19 HIS N N 15 116.69 . . 1 . . . . . 19 His N . 21099 1 244 . 1 . 1 20 20 LYS H H 1 8.32 . . 1 . . . . . 20 Lys H . 21099 1 245 . 1 . 1 20 20 LYS HA H 1 4.28 . . 1 . . . . . 20 Lys HA . 21099 1 246 . 1 . 1 20 20 LYS HB2 H 1 2.13 . . 2 . . . . . 20 Lys HB2 . 21099 1 247 . 1 . 1 20 20 LYS HB3 H 1 2.07 . . 2 . . . . . 20 Lys HB3 . 21099 1 248 . 1 . 1 20 20 LYS HD2 H 1 1.84 . . 2 . . . . . 20 Lys HD2 . 21099 1 249 . 1 . 1 20 20 LYS HD3 H 1 1.87 . . 2 . . . . . 20 Lys HD3 . 21099 1 250 . 1 . 1 20 20 LYS HE2 H 1 3.15 . . 2 . . . . . 20 Lys HE2 . 21099 1 251 . 1 . 1 20 20 LYS HE3 H 1 3.15 . . 2 . . . . . 20 Lys HE3 . 21099 1 252 . 1 . 1 20 20 LYS HG2 H 1 1.60 . . 2 . . . . . 20 Lys HG2 . 21099 1 253 . 1 . 1 20 20 LYS HG3 H 1 1.63 . . 2 . . . . . 20 Lys HG3 . 21099 1 254 . 1 . 1 20 20 LYS CA C 13 58.37 . . 1 . . . . . 20 Lys CA . 21099 1 255 . 1 . 1 20 20 LYS CB C 13 32.37 . . 1 . . . . . 20 Lys CB . 21099 1 256 . 1 . 1 20 20 LYS CD C 13 28.86 . . 1 . . . . . 20 Lys CD . 21099 1 257 . 1 . 1 20 20 LYS CE C 13 42.25 . . 1 . . . . . 20 Lys CE . 21099 1 258 . 1 . 1 20 20 LYS CG C 13 24.61 . . 1 . . . . . 20 Lys CG . 21099 1 259 . 1 . 1 20 20 LYS N N 15 120.29 . . 1 . . . . . 20 Lys N . 21099 1 260 . 1 . 1 21 21 LEU H H 1 8.43 . . 1 . . . . . 21 Leu H . 21099 1 261 . 1 . 1 21 21 LEU HA H 1 4.41 . . 1 . . . . . 21 Leu HA . 21099 1 262 . 1 . 1 21 21 LEU HB2 H 1 1.76 . . 2 . . . . . 21 Leu HB2 . 21099 1 263 . 1 . 1 21 21 LEU HB3 H 1 1.99 . . 2 . . . . . 21 Leu HB3 . 21099 1 264 . 1 . 1 21 21 LEU HD11 H 1 1.05 . . 2 . . . . . 21 Leu HD1 . 21099 1 265 . 1 . 1 21 21 LEU HD12 H 1 1.05 . . 2 . . . . . 21 Leu HD1 . 21099 1 266 . 1 . 1 21 21 LEU HD13 H 1 1.05 . . 2 . . . . . 21 Leu HD1 . 21099 1 267 . 1 . 1 21 21 LEU HD21 H 1 1.05 . . 2 . . . . . 21 Leu HD2 . 21099 1 268 . 1 . 1 21 21 LEU HD22 H 1 1.05 . . 2 . . . . . 21 Leu HD2 . 21099 1 269 . 1 . 1 21 21 LEU HD23 H 1 1.05 . . 2 . . . . . 21 Leu HD2 . 21099 1 270 . 1 . 1 21 21 LEU HG H 1 2 . . 1 . . . . . 21 Leu HG . 21099 1 271 . 1 . 1 21 21 LEU CA C 13 56.94 . . 1 . . . . . 21 Leu CA . 21099 1 272 . 1 . 1 21 21 LEU CB C 13 42.38 . . 1 . . . . . 21 Leu CB . 21099 1 273 . 1 . 1 21 21 LEU CD1 C 13 23.04 . . 2 . . . . . 21 Leu CD1 . 21099 1 274 . 1 . 1 21 21 LEU CD2 C 13 24.60 . . 2 . . . . . 21 Leu CD2 . 21099 1 275 . 1 . 1 21 21 LEU CG C 13 26.84 . . 1 . . . . . 21 Leu CG . 21099 1 276 . 1 . 1 21 21 LEU N N 15 118.49 . . 1 . . . . . 21 Leu N . 21099 1 277 . 1 . 1 22 22 THR H H 1 7.78 . . 1 . . . . . 22 Thr H . 21099 1 278 . 1 . 1 22 22 THR HA H 1 4.49 . . 1 . . . . . 22 Thr HA . 21099 1 279 . 1 . 1 22 22 THR HB H 1 4.49 . . 1 . . . . . 22 Thr HB . 21099 1 280 . 1 . 1 22 22 THR HG21 H 1 1.42 . . 1 . . . . . 22 Thr HG2 . 21099 1 281 . 1 . 1 22 22 THR HG22 H 1 1.42 . . 1 . . . . . 22 Thr HG2 . 21099 1 282 . 1 . 1 22 22 THR HG23 H 1 1.42 . . 1 . . . . . 22 Thr HG2 . 21099 1 283 . 1 . 1 22 22 THR CA C 13 62.56 . . 1 . . . . . 22 Thr CA . 21099 1 284 . 1 . 1 22 22 THR CB C 13 70.2 . . 1 . . . . . 22 Thr CB . 21099 1 285 . 1 . 1 22 22 THR CG2 C 13 21.06 . . 1 . . . . . 22 Thr CG . 21099 1 286 . 1 . 1 22 22 THR N N 15 108.45 . . 1 . . . . . 22 Thr N . 21099 1 287 . 1 . 1 23 23 ASN H H 1 8.03 . . 1 . . . . . 23 Asn H . 21099 1 288 . 1 . 1 23 23 ASN HA H 1 4.84 . . 1 . . . . . 23 Asn HA . 21099 1 289 . 1 . 1 23 23 ASN HB2 H 1 2.98 . . 2 . . . . . 23 Asn HB2 . 21099 1 290 . 1 . 1 23 23 ASN HB3 H 1 2.84 . . 2 . . . . . 23 Asn HB3 . 21099 1 291 . 1 . 1 23 23 ASN HD21 H 1 6.82 . . 2 . . . . . 23 Asn HD21 . 21099 1 292 . 1 . 1 23 23 ASN HD22 H 1 7.61 . . 2 . . . . . 23 Asn HD22 . 21099 1 293 . 1 . 1 23 23 ASN CA C 13 53.63 . . 1 . . . . . 23 Asn CA . 21099 1 294 . 1 . 1 23 23 ASN CB C 13 39.26 . . 1 . . . . . 23 Asn CB . 21099 1 295 . 1 . 1 23 23 ASN N N 15 120.15 . . 1 . . . . . 23 Asn N . 21099 1 296 . 1 . 1 23 23 ASN ND2 N 15 111.31 . . 1 . . . . . 23 Asn ND . 21099 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode 1 _Spectral_peak_list.Entry_ID 21099 _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 1 128 7.41791 4.57497 16PheHd* 14LeuHa 4.40310e+04 3.58119e+05 box sum 2 204 3.88070 4.54646 6ProHdb 5LeuHa 1.12349e+05 9.06202e+05 box sum 3 291 1.08121 4.49107 11LeuHdb* 15ProHa 3.15780e+04 1.51262e+05 box sum 4 306 2.23331 8.19941 15ProHgb 17LeuH 4.99420e+04 3.86601e+05 box sum 5 321 7.64684 4.59854 4AlaH 3ProHa 5.11593e+05 3.65345e+06 box sum 6 324 7.91067 2.33730 13SerH 12MetHg* 1.28154e+05 1.01721e+06 box sum 7 325 8.07288 4.40610 10GlyH 7LeuHa 5.92310e+04 4.57485e+05 box sum 8 327 3.88383 1.85441 6ProHdb 5LeuHb* 2.21392e+05 1.79699e+06 box sum 9 328 1.85844 3.79006 5LeuHb* 6ProHda 1.07529e+05 8.33242e+05 box sum 10 329 1.74792 3.96703 14LeuHba 15ProHdb 6.18970e+04 5.16956e+05 box sum 11 330 1.98779 2.48482 6ProHba 6ProHbb 7.43962e+05 5.94401e+06 box sum 12 331 1.80365 2.43957 15ProHba 15ProHbb 5.81331e+05 4.78063e+06 box sum 13 332 7.64693 1.58170 4AlaH 4AlaHb* 5.23963e+05 3.71725e+06 box sum 14 333 7.52552 4.51682 16PheHe* 16PheHa 7.13980e+04 5.67692e+05 box sum 15 334 7.52437 1.10629 16PheHe* 14LeuHda* 6.39910e+04 5.12205e+05 box sum 16 1 2.40686 4.59512 3ProHbb 3ProHa 7.52220e+04 6.40102e+05 box sum 17 2 2.21999 4.59924 3ProHgb 3ProHa 5.35110e+04 3.69254e+05 box sum 18 3 8.32105 4.49461 20LysH 19HisHa 1.02977e+05 7.71467e+05 box sum 19 4 8.32007 4.28127 20LysH 20LysHa 3.52601e+05 2.53929e+06 box sum 20 5 8.70931 8.20342 18GlnH (17Leu/19His)H 3.56482e+05 2.57539e+06 box sum 21 6 7.48766 8.20543 16PheH 17LeuH 2.42145e+05 1.78425e+06 box sum 22 7 8.07207 4.22812 10GlyH 9AlaHa 6.61510e+04 5.11509e+05 box sum 23 8 8.38890 4.35155 12MetH 11LeuHa 6.59380e+04 4.99064e+05 box sum 24 9 7.91252 8.38450 13SerH 12MetH 2.60602e+05 2.01732e+06 box sum 25 10 8.48768 7.95594 9AlaH 8LeuH 2.76803e+05 1.97654e+06 box sum 26 11 8.42598 4.28446 21LeuH 20LysHa 1.09141e+05 7.86260e+05 box sum 27 12 7.10478 2.44876 18GlnHe2b 18GlnHga 5.61210e+04 3.90448e+05 box sum 28 13 6.59869 2.44854 18GlnHe2a 18GlnHga 2.90650e+04 1.97707e+05 box sum 29 14 8.70928 4.30231 18GlnH 17LeuHa 5.83040e+04 4.24307e+05 box sum 30 15 8.70963 4.50353 18GlnH 15ProHa 5.89220e+04 4.30810e+05 box sum 31 16 7.48732 3.42300 16PheH 16PheHb* 3.72786e+05 2.80278e+06 box sum 32 17 7.43071 3.41949 16PheHd* 16PheHb* 3.66450e+05 2.86827e+06 box sum 33 18 8.20618 3.43372 17LeuH 16PheHb* 1.55717e+05 1.21923e+06 box sum 34 19 7.48636 3.85147 16PheH 15ProHda 1.07926e+05 8.21554e+05 box sum 35 20 7.78063 4.40233 22ThrH 21LeuHa 6.86230e+04 5.25188e+05 box sum 36 21 8.03002 4.48696 23AsnH 22ThrH* 1.33548e+05 1.04470e+06 box sum 37 22 3.53296 4.49789 19HisHbb 19HisHa 1.51163e+05 1.16955e+06 box sum 38 23 3.49072 4.49822 19HisHba 19HisHa 1.38322e+05 1.14913e+06 box sum 39 24 1.79725 4.50016 15ProHba 15ProHa 9.79320e+04 8.05953e+05 box sum 40 25 2.44282 4.49412 15ProHbb 15ProHa 2.27268e+05 1.88174e+06 box sum 41 26 8.07266 8.48237 10GlyH 9AlaH 2.17209e+05 1.64410e+06 box sum 42 27 7.95746 4.40342 8LeuH 7LeuHa 6.91800e+04 5.17881e+05 box sum 43 28 7.95000 3.85844 14LeuH 15ProHda 1.40980e+05 9.81567e+05 box sum 44 29 7.94999 3.96912 14LeuH 15ProHdb 1.42307e+05 9.89993e+05 box sum 45 30 8.21474 2.39862 2LeuH 1ValHb 5.96000e+04 4.45287e+05 box sum 46 31 7.64752 2.41009 4AlaH 3ProHbb 5.11300e+04 3.67582e+05 box sum 47 32 7.91668 1.86086 5LeuH 5LeuHb* 8.85045e+05 6.29530e+06 box sum 48 33 7.38243 1.91474 7LeuH 7LeuHb* 6.81816e+05 5.10320e+06 box sum 49 34 8.21384 3.96779 2LeuH 1ValHa 5.06654e+05 3.78617e+06 box sum 50 35 7.48723 3.96620 16PheH 15ProHdb 3.84850e+04 2.81008e+05 box sum 51 36 3.95964 4.56278 15ProHdb 14LeuHa 5.42030e+04 4.31965e+05 box sum 52 37 3.88433 3.78363 6ProHdb 6ProHda 1.11119e+06 7.97108e+06 box sum 53 38 4.02107 3.80200 3ProHdb 3ProHda 9.02785e+05 6.87317e+06 box sum 54 39 3.86111 3.96608 15ProHda 15ProHdb 6.34623e+05 4.90073e+06 box sum 55 40 8.71048 1.12195 18GlnH 17LeuHd* 3.91120e+04 3.10474e+05 box sum 56 41 8.42316 1.13076 21LeuH 17LeuHdb* 2.63690e+04 2.18378e+05 box sum 57 42 8.20966 1.13048 (2Leu/17Leu)H (2Leu/17Leu)(Hd*/Hda*) 7.72170e+04 6.13568e+05 box sum 58 43 8.49042 1.08570 9AlaH 8LeuHdb* 3.88390e+04 3.10205e+05 box sum 59 44 8.38846 1.07087 12MetH 11LeuHdb* 4.76790e+04 3.78405e+05 box sum 60 45 8.35051 1.06141 11LeuH 11LeuHdb* 1.16898e+05 8.83295e+05 box sum 61 46 8.42600 1.05191 21LeuH 21LeuHd* 9.32570e+04 6.84688e+05 box sum 62 47 7.95038 1.17455 14LeuH 14LeuHdb* 4.13260e+04 3.14400e+05 box sum 63 48 7.43389 1.11484 16PheHd* 17LeuHda* 6.94750e+04 5.76575e+05 box sum 64 49 7.91642 1.10029 (5Leu/13Ser)H (5Leu/14Leu)Hda* 8.96320e+04 6.91308e+05 box sum 65 50 7.95375 1.08614 8LeuH 7LeuHda* 1.17638e+05 9.36306e+05 box sum 66 51 7.38306 1.08365 7LeuH (11Leu/7Leu)(Hdb*/Hda*) 6.28310e+04 5.07084e+05 box sum 67 52 8.07165 1.07853 10GlyH 11LeuHdb* 3.35780e+04 2.75091e+05 box sum 68 53 7.78172 1.05349 22ThrH 21LeuHd* 4.03780e+04 3.27350e+05 box sum 69 54 7.37998 1.13102 7LeuH 7LeuHdb* 4.70900e+04 3.94102e+05 box sum 70 55 8.02809 1.41493 23AsnH 22ThrHg2* 3.44380e+04 2.78941e+05 box sum 71 56 7.78132 1.41802 22ThrH 22ThrHg2* 1.64355e+05 1.29726e+06 box sum 72 57 8.32053 1.60278 20LysH 20LysHga 7.81620e+04 6.04712e+05 box sum 73 58 8.21209 1.59821 17LeuH 20LysHga 3.88980e+04 3.11153e+05 box sum 74 59 8.48787 1.58791 9AlaH 9AlaHb* 5.68830e+05 4.04562e+06 box sum 75 60 8.42724 1.59708 21LeuH 20LysHga 2.92940e+04 2.34678e+05 box sum 76 61 8.38762 1.58960 12MetH 9AlaHb* 2.49190e+04 1.93447e+05 box sum 77 62 8.07201 1.58749 10GlyH 9AlaHb* 2.30278e+05 1.74793e+06 box sum 78 63 7.95586 1.58659 8LeuH 9AlaHb* 7.11470e+04 5.34600e+05 box sum 79 64 7.91614 1.58357 5LeuH 4AlaHb* 2.01121e+05 1.43304e+06 box sum 80 65 8.42591 1.76344 21LeuH 21LeuHba 1.02753e+05 7.50258e+05 box sum 81 66 8.38890 1.76098 12MetH 11LeuHba 7.61470e+04 5.66133e+05 box sum 82 67 8.35089 1.76063 11LeuH 11LeuHba 1.62175e+05 1.17830e+06 box sum 83 68 8.32576 1.76031 20LysH 21LeuHba 5.78970e+04 4.39083e+05 box sum 84 69 7.78063 1.76281 22ThrH 21LeuHba 5.90050e+04 4.75017e+05 box sum 85 70 7.94967 1.75200 14LeuH 14LeuHba 1.47283e+05 1.02286e+06 box sum 86 71 8.38814 2.09181 12MetH 11LeuHbb 1.21295e+05 9.20612e+05 box sum 87 72 8.35067 2.09185 11LeuH 11LeuHbb 3.55785e+05 2.59211e+06 box sum 88 73 8.32128 2.06706 20LysH 20LysHba 3.62331e+05 2.74293e+06 box sum 89 74 8.20638 1.99238 17LeuH 17LeuHbb 2.14140e+05 1.68459e+06 box sum 90 75 8.42566 1.98003 21LeuH 21LeuHbb 4.01734e+05 2.95842e+06 box sum 91 76 8.70759 1.94253 18GlnH 17LeuHba 9.22100e+04 7.30596e+05 box sum 92 77 7.91841 2.11319 5LeuH {*}(Hga/Hba/Hga) 6.16940e+04 5.08676e+05 box sum 93 78 7.64720 2.11272 4AlaH 3Pro(Hga/Hba) 8.14970e+04 5.80338e+05 box sum 94 79 7.38311 1.99881 7LeuH 6ProHba 8.65920e+04 6.26333e+05 box sum 95 80 7.77981 1.99059 22ThrH 21LeuHbb 1.07123e+05 8.08942e+05 box sum 96 81 7.95603 1.90887 8LeuH 7LeuHb* 6.04997e+05 4.74306e+06 box sum 97 82 7.45723 1.83790 16PheHz 20LysHda 2.51600e+04 1.87578e+05 box sum 98 83 7.43799 1.81878 19HisHd2 15ProHba 3.72580e+04 2.71214e+05 box sum 99 84 7.48743 1.80064 16PheH 15ProHba 9.72240e+04 7.48085e+05 box sum 100 85 8.70929 2.62569 18GlnH 18GlnHgb 9.77780e+04 6.96447e+05 box sum 101 86 8.70947 2.44760 18GlnH 18GlnHga 4.52850e+04 3.30026e+05 box sum 102 87 8.70925 2.27045 18GlnH 18GlnHb* 3.14042e+05 2.31134e+06 box sum 103 88 8.38874 2.33938 12MetH 12MetHg* 3.65327e+05 2.73506e+06 box sum 104 89 8.19916 2.26432 19HisH 18GlnHb* 1.72077e+05 1.32110e+06 box sum 105 90 7.48610 2.43884 16PheH 15ProHbb 3.36020e+04 2.66743e+05 box sum 106 91 7.43786 2.23772 16PheHd* 15ProHgb 3.69620e+04 2.44171e+05 box sum 107 92 7.48639 2.22933 16PheH 15ProHgb 4.78710e+04 3.83681e+05 box sum 108 93 7.64759 2.22055 4AlaH 3ProHgb 3.72820e+04 2.72800e+05 box sum 109 94 7.48672 2.12137 16PheH 15ProHga 2.99190e+04 2.27177e+05 box sum 110 95 8.38877 2.92256 12MetH 12MetHbb 1.12965e+05 8.23119e+05 box sum 111 96 8.03070 2.84122 23AsnH 23AsnHba 1.19516e+05 9.58522e+05 box sum 112 97 7.60956 2.84052 23AsnHd2b 23AsnHba 4.30440e+04 2.96716e+05 box sum 113 98 8.38900 2.78127 12MetH 12MetHba 1.03878e+05 7.65711e+05 box sum 114 99 8.32020 3.52625 20LysH 19HisHbb 1.21174e+05 9.08966e+05 box sum 115 100 8.19879 3.49441 19HisH 19HisHba 2.78409e+05 2.16663e+06 box sum 116 101 7.43943 3.52256 19HisHd2 19HisHbb 1.09013e+05 7.29689e+05 box sum 117 102 7.38187 3.88706 7LeuH 6ProHdb 4.57200e+04 3.33267e+05 box sum 118 103 7.91703 3.88350 5LeuH 6ProHdb 2.10698e+05 1.48719e+06 box sum 119 104 7.43758 3.85491 16PheHd* 15ProHda 2.63150e+04 1.80004e+05 box sum 120 105 7.91684 3.79013 5LeuH 6ProHda 2.08324e+05 1.47154e+06 box sum 121 106 7.38281 3.79141 7LeuH 6ProHda 1.85019e+05 1.40457e+06 box sum 122 107 8.35086 4.04314 11LeuH 10GlyHa* 2.29206e+05 1.65270e+06 box sum 123 108 8.07200 4.03784 10GlyH 10GlyHa* 7.90188e+05 6.16362e+06 box sum 124 109 8.70892 4.13595 18GlnH 18GlnHa 1.60853e+05 1.16509e+06 box sum 125 110 8.38839 4.51547 12MetH 12MetHa 1.93273e+05 1.42009e+06 box sum 126 111 8.42499 4.50099 21LeuH 19HisHa 2.68310e+04 1.95151e+05 box sum 127 112 8.19979 4.49664 19HisH 19HisHa 2.78875e+05 2.08877e+06 box sum 128 113 8.48820 4.46574 9AlaH 6ProHa 4.37040e+04 3.12972e+05 box sum 129 114 8.42550 4.41055 21LeuH 21LeuHa 1.89261e+05 1.29950e+06 box sum 130 115 8.35061 4.35165 11LeuH 11LeuHa 2.72345e+05 1.89905e+06 box sum 131 116 8.20550 4.30269 17LeuH 17LeuHa 1.68556e+05 1.28008e+06 box sum 132 117 8.35147 4.27552 11LeuH 8LeuHa 9.28550e+04 6.88814e+05 box sum 133 118 8.48811 4.22802 9AlaH 9AlaHa 2.44738e+05 1.74622e+06 box sum 134 119 8.39016 4.22224 12MetH 9AlaHa 6.01220e+04 4.66656e+05 box sum 135 120 8.19922 4.13606 19HisH 18GlnHa 9.60350e+04 7.19995e+05 box sum 136 121 8.42578 4.13076 21LeuH 18GlnHa 4.41720e+04 3.17635e+05 box sum 137 122 7.95093 4.56140 14LeuH 14LeuHa 2.88883e+05 2.12351e+06 box sum 138 123 7.78468 4.48711 22ThrH 22ThrH* 2.61027e+05 2.09047e+06 box sum 139 124 7.91231 4.28693 13SerH 13Ser(Ha/Hbb) 1.52153e+05 1.20086e+06 box sum 140 125 8.02888 4.27886 23AsnH 20LysHa 2.95700e+04 2.22381e+05 box sum 141 126 7.95459 4.28160 (14Leu/8Leu)H (13Ser/8Leu)Ha 2.84357e+05 2.09868e+06 box sum 142 127 7.91127 4.20997 13SerH 13SerHba 1.38473e+05 1.09858e+06 box sum 143 129 7.64898 4.53315 4AlaH 4AlaHa 1.90240e+05 1.40084e+06 box sum 144 130 7.48841 4.52140 16PheH 16PheHa 2.07924e+05 1.58568e+06 box sum 145 131 7.43795 4.51757 16PheHd* 16PheHa 1.68504e+05 1.18724e+06 box sum 146 132 7.38310 4.46918 7LeuH 6ProHa 1.25969e+05 9.65378e+05 box sum 147 133 7.38374 4.40491 7LeuH 7LeuHa 2.75377e+05 2.07777e+06 box sum 148 134 7.48883 4.29123 16PheH 13SerHa 2.42960e+04 1.92542e+05 box sum 149 135 7.43887 4.28530 16PheHd* 13SerHa 6.83690e+04 4.67480e+05 box sum 150 136 8.21269 4.91499 2LeuH 2LeuHa 1.18291e+05 8.52598e+05 box sum 151 137 8.02995 4.83918 23AsnH 23AsnHa 1.94917e+05 1.48940e+06 box sum 152 138 8.35077 8.07201 11LeuH 10GlyH 2.32007e+05 1.62376e+06 box sum 153 139 8.32030 8.18657 20LysH 19HisH 8.96090e+04 6.13147e+05 box sum 154 140 8.42793 8.32090 21LeuH 20LysH 8.03330e+04 4.71575e+05 box sum 155 141 8.48789 7.38158 9AlaH 7LeuH 3.90570e+04 2.95297e+05 box sum 156 142 7.91728 7.64633 5LeuH 4AlaH 1.47420e+05 9.98397e+05 box sum 157 143 7.91726 7.38768 5LeuH 7LeuH 3.28050e+04 2.19974e+05 box sum 158 144 7.43529 7.52780 16PheHd* 16PheHe* 2.18740e+06 1.06042e+07 box sum 159 145 7.78033 8.02661 22ThrH 23AsnH 1.83552e+05 1.40877e+06 box sum 160 146 7.43827 8.19722 16PheHd* 17LeuH 3.91180e+04 2.18763e+05 box sum 161 147 7.78113 8.42949 22ThrH 21LeuH 2.00924e+05 1.56953e+06 box sum 162 148 6.82145 7.60804 23AsnHd2a 23AsnHd2b 3.95986e+06 2.66020e+07 box sum 163 149 6.59806 7.10393 18GlnHe2a 18GlnHe2b 2.82009e+06 1.91153e+07 box sum 164 150 7.10491 2.62282 18GlnHe2b 18GlnHgb 3.42340e+04 2.34087e+05 box sum 165 151 7.10441 1.09994 18GlnHe2b 14LeuHda* 2.71750e+04 2.11630e+05 box sum 166 152 6.59684 1.09743 18GlnHe2a 14LeuHda* 2.91510e+04 2.19518e+05 box sum 167 153 4.35085 1.18003 11LeuHa 1ValHga* 7.14590e+04 5.72519e+05 box sum 168 154 4.30366 1.12178 17LeuHa 17LeuHdb* 2.15397e+05 1.78628e+06 box sum 169 155 4.40631 1.05255 21LeuHa 21LeuHd* 1.97691e+05 1.64070e+06 box sum 170 156 4.13840 1.05541 18GlnHa 21LeuHd* 7.75380e+04 6.02598e+05 box sum 171 157 4.27888 1.59895 20LysHa 20LysHga 9.19840e+04 7.83506e+05 box sum 172 158 4.51936 1.58113 16PheHa 20LysHga 4.14590e+04 3.07229e+05 box sum 173 159 4.03791 1.58850 10GlyHa* 9AlaHb* 6.61860e+04 5.26384e+05 box sum 174 160 3.88173 1.58413 6ProHdb 4AlaHb* 4.53740e+04 3.61245e+05 box sum 175 161 4.03119 1.12889 3ProHdb (7Leu/2Leu)(Hdb*/Hd*) 4.10370e+04 3.49485e+05 box sum 176 162 3.96765 1.11018 15ProHdb 14LeuHda* 3.33160e+04 2.78357e+05 box sum 177 163 3.87345 1.09769 6ProHdb 5LeuHda* 3.63570e+04 2.99305e+05 box sum 178 164 3.84728 1.10052 15ProHda 14LeuHda* 2.86390e+04 2.38953e+05 box sum 179 165 4.51866 1.80911 16PheHa 15ProHba 2.97230e+04 2.33822e+05 box sum 180 166 4.40784 1.76142 21LeuHa 21LeuHba 9.60230e+04 7.88961e+05 box sum 181 167 4.34916 1.75888 11LeuHa 11LeuHba 1.87296e+05 1.56426e+06 box sum 182 168 4.28154 1.75809 8LeuHa 11LeuHba 6.10980e+04 4.81285e+05 box sum 183 169 3.79682 1.85420 6ProHda 5LeuHb* 1.27842e+05 1.02312e+06 box sum 184 170 3.79564 1.78131 3ProHda 2LeuHba 6.73690e+04 4.40770e+05 box sum 185 171 4.02300 1.78011 3ProHdb 2LeuHba 3.54830e+04 2.86946e+05 box sum 186 172 3.96581 1.75931 15ProHdb 14LeuHba 8.69380e+04 7.17748e+05 box sum 187 173 4.23124 1.86883 9AlaHa 8LeuHg 4.08440e+04 3.40446e+05 box sum 188 174 4.13686 1.41645 18GlnHa 22ThrHg2* 3.32950e+04 2.66180e+05 box sum 189 175 4.13915 1.75940 18GlnHa 21LeuHba 3.29190e+04 2.53333e+05 box sum 190 176 3.41989 1.11609 16PheHb* 17LeuHda* 2.87630e+04 2.37777e+05 box sum 191 177 4.13718 2.62323 18GlnHa 18GlnHgb 4.20670e+04 3.16595e+05 box sum 192 178 4.13725 2.45137 18GlnHa 18GlnHga 8.12780e+04 6.26475e+05 box sum 193 179 4.22704 2.33753 9AlaHa 12MetHg* 1.58531e+05 1.27964e+06 box sum 194 180 4.14059 2.26306 18GlnHa 18GlnHb* 2.97848e+05 2.38722e+06 box sum 195 181 4.46763 2.24070 6ProHa 6ProHgb 5.69420e+04 4.23213e+05 box sum 196 182 4.50124 2.12726 15ProHa (15Pro/14Leu)(Hga/Hbb) 3.73620e+04 2.95535e+05 box sum 197 183 4.55695 2.11489 14LeuHa 14LeuHbb 3.21760e+04 2.43536e+05 box sum 198 184 4.34363 2.08897 11LeuHa 11LeuHbb 1.39308e+05 1.17629e+06 box sum 199 185 4.28027 2.07865 20LysHa 20LysHba 2.89703e+05 2.41871e+06 box sum 200 186 4.40055 1.99746 21LeuHa 21Leu(Hg/Hbb) 7.93910e+04 6.40926e+05 box sum 201 187 4.13880 1.98739 18GlnHa 21LeuHbb 1.06009e+05 8.30704e+05 box sum 202 188 3.79307 2.23638 6ProHda 6ProHgb 2.93140e+05 2.10777e+06 box sum 203 189 3.96689 2.22300 15ProHdb 15ProHgb 1.05430e+05 8.60161e+05 box sum 204 190 4.02969 2.21853 3ProHdb 3ProHgb 1.39671e+05 1.14773e+06 box sum 205 191 4.04795 2.13492 10GlyHa* (15Pro/6Pro)Hga 2.50780e+04 9.52530e+04 box sum 206 192 3.96788 2.12026 15ProHdb 15ProHga 2.25877e+05 1.81883e+06 box sum 207 193 3.87658 2.12223 6ProHdb 6ProHga 1.78619e+05 1.49602e+06 box sum 208 194 4.03628 2.10210 3ProHdb 3ProHba 3.15070e+04 2.36619e+05 box sum 209 195 3.88335 1.99062 6ProHdb 6ProHba 4.77330e+04 3.79402e+05 box sum 210 196 3.88251 2.48228 6ProHdb 6ProHbb 4.09590e+04 3.30350e+05 box sum 211 197 3.97972 2.44818 15ProHdb 15ProHbb 6.78300e+04 3.59586e+05 box sum 212 198 3.86712 2.44651 15ProHda 15ProHbb 3.33260e+04 2.69934e+05 box sum 213 199 4.22665 2.92052 9AlaHa 12MetHbb 2.58130e+04 2.09369e+05 box sum 214 200 4.46846 3.88782 6ProHa 6ProHdb 3.68410e+04 2.67706e+05 box sum 215 201 4.46773 3.79221 6ProHa 6ProHda 2.91140e+04 1.95092e+05 box sum 216 202 4.51397 3.52320 16PheHa 19HisHbb 3.46880e+04 2.79874e+05 box sum 217 203 4.20878 4.29431 13SerHba 13SerHbb 9.72893e+05 7.46559e+06 box sum 218 205 3.79075 4.54558 6ProHda (4Ala/5Leu)Ha 7.98520e+04 6.34878e+05 box sum 219 206 3.42425 4.52333 16PheHb* 16PheHa 3.92299e+05 3.13735e+06 box sum 220 207 3.42387 4.29405 16PheHb* 13SerHa 3.41690e+04 2.65630e+05 box sum 221 208 4.02283 4.91459 3ProHdb 2LeuHa 2.58235e+05 2.00205e+06 box sum 222 209 3.79722 4.91284 3ProHda 2LeuHa 1.92127e+05 1.33055e+06 box sum 223 210 2.97913 4.83986 23AsnHbb 23AsnHa 1.53990e+05 1.01180e+06 box sum 224 211 2.91328 4.51496 12MetHbb 12MetHa 8.05450e+04 6.10373e+05 box sum 225 212 2.78821 4.51502 12MetHba 12MetHa 1.15973e+05 8.60091e+05 box sum 226 213 2.33522 4.51351 12MetHg* 12MetHa 2.88195e+05 2.34397e+06 box sum 227 214 2.48710 4.46746 6ProHbb 6ProHa 2.35650e+05 1.89330e+06 box sum 228 215 2.39830 3.96501 1ValHb 1ValHa 6.89030e+04 5.23322e+05 box sum 229 216 2.23840 3.87935 6ProHgb 6ProHdb 1.71559e+05 1.32053e+06 box sum 230 217 2.12030 4.59049 3ProHba 3ProHa 1.39937e+05 1.10092e+06 box sum 231 218 2.04717 4.56703 14LeuHg 14LeuHa 5.54960e+04 4.54050e+05 box sum 232 219 1.75038 4.56594 14LeuHba 14LeuHa 7.22870e+04 5.78866e+05 box sum 233 220 2.00043 4.56329 17LeuHbb 14LeuHa 7.73410e+04 6.20712e+05 box sum 234 221 1.92116 4.54465 7LeuHb* 4AlaHa 1.27887e+05 1.05571e+06 box sum 235 222 1.85633 4.54536 5Leu(Hb*/Hg) 5LeuHa 3.99988e+05 3.15940e+06 box sum 236 223 1.58161 4.53667 4AlaHb* 4AlaHa 3.92510e+05 3.07999e+06 box sum 237 224 2.12184 4.47630 6ProHga 6ProHa 1.15074e+05 9.13141e+05 box sum 238 225 1.98875 4.46697 6ProHba 6ProHa 8.85750e+04 7.19584e+05 box sum 239 226 1.59076 4.46859 9AlaHb* 6ProHa 1.97524e+05 1.54882e+06 box sum 240 227 1.91567 4.40387 7LeuHb* 7LeuHa 3.76113e+05 2.97808e+06 box sum 241 228 1.83126 4.40154 (7Leu/2Leu)(Hg/Hbb) 7LeuHa 6.13590e+04 4.85562e+05 box sum 242 229 2.10950 4.34927 15ProHga 11LeuHa 7.93010e+04 6.35512e+05 box sum 243 230 2.01480 4.34701 11LeuHg 11LeuHa 1.00669e+05 8.76378e+05 box sum 244 231 1.99861 4.30241 17Leu(Hg/Hbb) 17LeuHa 1.50548e+05 1.24039e+06 box sum 245 232 2.11777 4.28466 20LysHbb 20LysHa 1.51948e+05 1.24707e+06 box sum 246 233 1.86837 4.28270 8LeuHg 8LeuHa 2.11576e+05 1.70396e+06 box sum 247 234 1.59086 4.22778 9AlaHb* 9AlaHa 6.67790e+05 5.02625e+06 box sum 248 235 1.81355 4.91352 2LeuHbb 2LeuHa 1.06794e+05 7.66133e+05 box sum 249 236 1.77671 4.91113 2LeuHba 2LeuHa 5.91060e+04 4.49032e+05 box sum 250 237 1.81218 3.96332 15ProHba 15ProHdb 4.59720e+04 3.76690e+05 box sum 251 238 2.22361 3.79806 (3Pro/6Pro)Hgb (6Pro/3Pro)Hda 2.91101e+05 1.99567e+06 box sum 252 239 2.48597 3.78785 6ProHbb (6Pro/3Pro)Hda 3.06680e+04 2.35850e+05 box sum 253 240 1.85691 3.88500 5LeuHb* 6ProHdb 2.61327e+05 2.02917e+06 box sum 254 241 1.74768 3.84700 14LeuHba 15ProHda 2.74700e+04 2.12990e+05 box sum 255 242 1.82491 3.80105 2LeuHbb 3ProHda 6.21720e+04 5.19102e+05 box sum 256 243 2.12475 3.79352 3ProHga (3Pro/6Pro)Hda 1.49672e+05 1.20094e+06 box sum 257 244 1.58163 3.79215 4AlaHb* 6ProHda 1.47065e+05 1.10933e+06 box sum 258 245 1.99069 3.78892 6ProHba 3ProHda 7.72070e+04 6.24987e+05 box sum 259 246 2.98002 2.84345 23AsnHbb 23AsnHba 2.19364e+06 1.57745e+07 box sum 260 247 2.91717 2.78075 12MetHbb 12MetHba 1.85742e+06 1.42314e+07 box sum 261 248 2.33060 2.77804 12MetHg* 12MetHba 4.83972e+05 3.45862e+06 box sum 262 249 2.45923 2.62119 18GlnHga 18GlnHgb 7.69890e+05 5.54053e+06 box sum 263 250 2.12287 2.41388 3ProHba 3ProHbb 4.82599e+05 3.71707e+06 box sum 264 251 2.92315 2.32782 12MetHbb 12MetHg* 2.48708e+05 1.85888e+06 box sum 265 252 2.40205 2.21332 3ProHbb 3ProHgb 3.61058e+05 2.42414e+06 box sum 266 253 2.49002 2.12623 6ProHbb 6ProHga 5.34830e+04 3.34730e+05 box sum 267 254 2.48830 1.98909 6ProHbb 6ProHba 8.25790e+05 6.62538e+06 box sum 268 255 2.43967 1.80190 15ProHbb 15ProHba 6.52276e+05 5.40024e+06 box sum 269 256 1.99925 2.23980 6ProHba 6ProHgb 1.11919e+05 7.15555e+05 box sum 270 257 2.12464 2.22888 {*}Hga {*}Hgb 1.99757e+06 1.50886e+07 box sum 271 258 1.79738 2.22809 15ProHba 15ProHgb 7.32560e+04 5.47826e+05 box sum 272 259 2.00115 2.11889 6ProHba 6ProHga 2.01833e+05 1.37705e+06 box sum 273 260 1.75926 2.09276 11LeuHba 11LeuHbb 7.81614e+05 6.03161e+06 box sum 274 261 1.76001 1.99261 21LeuHba 21LeuHbb 6.90598e+05 5.12482e+06 box sum 275 262 1.59244 2.22270 4AlaHb* (6Pro/3Pro)Hgb 2.98100e+04 1.77054e+05 box sum 276 263 1.62976 2.07703 20LysHgb 20LysHba 1.82697e+05 1.53837e+06 box sum 277 264 1.59678 2.06516 20LysHga 20LysHba 5.87710e+04 4.57209e+05 box sum 278 265 1.63589 1.83951 20LysHgb 20LysHda 3.48972e+05 2.63713e+06 box sum 279 266 2.12176 1.61189 20LysHbb 20LysHg* 9.86950e+04 6.32614e+05 box sum 280 267 3.13755 1.87338 20LysHe* 20LysHdb 1.01035e+05 6.48359e+05 box sum 281 268 3.15204 1.83153 20LysHe* 20LysHda 9.45820e+04 6.73710e+05 box sum 282 269 3.15108 1.62087 20LysHe* 20LysHgb 4.35140e+04 3.44134e+05 box sum 283 270 3.16105 1.61021 20LysHe* 20LysHga 3.40470e+04 2.50523e+05 box sum 284 271 2.23511 2.12081 (6Pro/15Pro)Hgb (6Pro/15Pro)Hga 1.63363e+06 1.10384e+07 box sum 285 272 2.40121 1.13662 1ValHb 2LeuHd* 8.18570e+04 5.27438e+05 box sum 286 273 2.91231 1.09877 12MetHbb 14LeuHda* 3.21410e+04 2.70282e+05 box sum 287 274 2.33175 1.09506 12MetHg* 8LeuHdb* 3.87034e+05 2.13541e+06 box sum 288 275 2.34836 1.04215 12MetHgb (8Leu/11Leu)Hda* 2.60490e+04 1.52418e+05 box sum 289 276 1.78898 1.13787 2LeuHba 2LeuHd* 1.08592e+05 8.11316e+05 box sum 290 277 1.99703 1.12912 17LeuHg 17LeuHd* 1.68623e+05 1.38395e+06 box sum 291 278 1.95179 1.12688 17LeuHba 17LeuHd* 2.55669e+05 2.13414e+06 box sum 292 279 1.85582 1.08800 5Leu(Hg/Hba) 5LeuHda* 2.97122e+05 2.36807e+06 box sum 293 280 2.09181 1.07560 11LeuHbb 11LeuHdb* 2.24036e+05 1.82258e+06 box sum 294 281 1.91408 1.07495 7LeuHb* 7LeuHda* 4.61387e+05 3.88586e+06 box sum 295 282 1.99445 1.05388 21Leu(Hg/Hbb) 21LeuHd* 4.60785e+05 3.65918e+06 box sum 296 283 1.77846 1.05889 2LeuHba 11LeuHdb* 3.66865e+05 2.77374e+06 box sum 297 284 1.76006 1.05837 21LeuHba 21LeuHd* 4.21503e+05 3.19455e+06 box sum 298 285 1.81998 1.03599 (7Leu/2Leu)(Hg/Hbb) 11LeuHda* 3.15800e+04 2.22297e+05 box sum 299 286 1.41874 4.48746 22ThrHg2* 22ThrH* 7.62007e+05 5.51088e+06 box sum 300 287 1.17882 4.56753 14LeuHdb* 14LeuHa 1.09631e+05 8.10685e+05 box sum 301 288 1.09762 4.55762 14LeuHda* 14LeuHa 5.48966e+05 4.01506e+06 box sum 302 289 1.14943 4.54632 (7Leu/5Leu)Hdb* (4Ala/5Leu)Ha 1.39921e+05 1.01915e+06 box sum 303 290 1.18520 4.49187 1ValHga* 15ProHa 2.43630e+04 1.46724e+05 box sum 304 292 1.11036 4.47303 14LeuHda* 6ProHa 4.85110e+04 3.07693e+05 box sum 305 293 1.13991 4.41022 (7Leu/2Leu)Hdb* 7LeuHa 1.27251e+05 8.92224e+05 box sum 306 294 1.08049 4.39994 11LeuHdb* 7LeuHa 1.42157e+05 1.08065e+06 box sum 307 295 1.04344 4.35438 11LeuHda* 11LeuHa 4.51851e+05 3.50253e+06 box sum 308 296 1.14050 4.29053 17LeuHd* 17LeuHa 1.37037e+05 1.06565e+06 box sum 309 297 1.09383 4.28049 8LeuHdb* 8LeuHa 1.04303e+05 7.93536e+05 box sum 310 298 1.13106 4.90963 2LeuHd* 2LeuHa 1.04634e+05 7.82295e+05 box sum 311 299 4.40486 8.06886 7LeuHa 10GlyH 2.74350e+04 2.23811e+05 box sum 312 300 4.53757 7.91760 5LeuHa 5LeuH 1.09861e+05 8.70579e+05 box sum 313 301 3.48925 7.43882 19HisHba 19HisHd2 2.97170e+04 2.42471e+05 box sum 314 302 3.48888 8.31946 19HisHba 20LysH 5.93180e+04 4.73050e+05 box sum 315 303 4.02251 8.20988 3ProHdb 2LeuH 3.36280e+04 2.63632e+05 box sum 316 304 3.53180 8.19553 19HisHbb 19HisH 1.72183e+05 1.34633e+06 box sum 317 305 2.97825 8.02535 23AsnHbb 23AsnH 6.12460e+04 4.35671e+05 box sum 318 307 2.33714 7.91010 12MetHg* 13SerH 7.53770e+04 6.14435e+05 box sum 319 308 1.86817 8.48172 8LeuHg 9AlaH 8.08770e+04 6.50187e+05 box sum 320 309 1.81179 8.21799 2LeuHbb 2LeuH 8.45910e+04 6.81265e+05 box sum 321 310 1.78802 8.21762 2LeuHba 2LeuH 6.44250e+04 5.16393e+05 box sum 322 311 1.94945 8.21601 17LeuHba 17LeuH 1.29723e+05 1.09007e+06 box sum 323 312 1.84713 8.21391 2LeuHg 2LeuH 5.17830e+04 3.95396e+05 box sum 324 313 1.60042 8.20121 20LysHga (19His/17Leu)H 2.97820e+04 2.20449e+05 box sum 325 314 1.58237 7.64593 4AlaHb* 4AlaH 3.91569e+05 2.93506e+06 box sum 326 315 2.12531 8.42814 20LysHbb 21LeuH 4.23970e+04 3.57336e+05 box sum 327 316 2.06384 8.42664 20LysHba 21LeuH 4.21450e+04 3.33954e+05 box sum 328 317 2.13844 8.01675 20LysHbb 23AsnH 2.81020e+04 1.41950e+05 box sum 329 318 2.11344 7.94957 14LeuHbb 14LeuH 1.37551e+05 1.13714e+06 box sum 330 319 2.03813 7.94735 14LeuHg 14LeuH 7.15340e+04 6.01763e+05 box sum 331 320 8.70759 1.98355 18GlnH 17LeuHbb 9.11840e+04 7.35032e+05 box sum 332 322 8.48795 4.54734 9AlaH 5LeuHa 4.40290e+04 3.16488e+05 box sum 333 323 8.35082 1.58888 11LeuH 9AlaHb* 3.66210e+04 2.67446e+05 box sum 334 326 7.64732 3.79868 4AlaH 3ProHda 6.34850e+04 4.48239e+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 . . 9803.922 . . . . . . . 21099 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 . . 21099 1 stop_ save_