data_30717 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30717 _Entry.Title ; Hs05 - Intragenic antimicrobial peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-23 _Entry.Accession_date 2020-01-23 _Entry.Last_release_date 2020-05-06 _Entry.Original_release_date 2020-05-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 M. Santos M. A. . . 30717 2 E. Silva E. M.C. . . 30717 3 G. Brand G. D. . . 30717 4 A. Oliveira A. L. . . 30717 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30717 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30717 spectral_peak_list 1 30717 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 116 30717 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-07-01 2020-01-23 update BMRB 'update entry citation' 30717 1 . . 2020-11-27 2020-01-23 original author 'original release' 30717 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VLA 'BMRB Entry Tracking System' 30717 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30717 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33321627 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Characterization of novel human intragenic antimicrobial peptides, incorporation and release studies from ureasil-polyether hybrid matrix ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mater. Sci. Eng. C Mater. Biol. Appl.' _Citation.Journal_name_full 'Materials science & engineering. C, Materials for biological applications' _Citation.Journal_volume 119 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-0191 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 111581 _Citation.Page_last 111581 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 G. Mariano G. H. . . 30717 1 2 L. 'Gomes de Sa' L. G. . . 30717 1 3 E. 'Carmo da Silva' E. M. . . 30717 1 4 M. Santos M. A. . . 30717 1 5 J. 'Cardozo Fh' J. L. . . 30717 1 6 B. Lira . . . . 30717 1 7 E. Barbosa E. A. . . 30717 1 8 A. Araujo A. R. . . 30717 1 9 J. Leite . . . . 30717 1 10 M. Ramada . . . . 30717 1 11 C. Bloch C. . Jr . 30717 1 12 A. Oliveira A. L. . . 30717 1 13 J. Chaker J. A. . . 30717 1 14 G. Brand G. D. . . 30717 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30717 _Assembly.ID 1 _Assembly.Name 'Intragenic antimicrobial peptide (E.C.2.3.1.-)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30717 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30717 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LMGLFNRIIRKVVKLFN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.3.1.- _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2065.614 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '18S rRNA cytosine acetyltransferase' common 30717 1 'N-acetyltransferase 10' common 30717 1 'N-acetyltransferase-like protein' common 30717 1 'RNA cytidine acetyltransferase' common 30717 1 hALP common 30717 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 . LEU . 30717 1 2 . MET . 30717 1 3 . GLY . 30717 1 4 . LEU . 30717 1 5 . PHE . 30717 1 6 . ASN . 30717 1 7 . ARG . 30717 1 8 . ILE . 30717 1 9 . ILE . 30717 1 10 . ARG . 30717 1 11 . LYS . 30717 1 12 . VAL . 30717 1 13 . VAL . 30717 1 14 . LYS . 30717 1 15 . LEU . 30717 1 16 . PHE . 30717 1 17 . ASN . 30717 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 . LEU 1 1 30717 1 . MET 2 2 30717 1 . GLY 3 3 30717 1 . LEU 4 4 30717 1 . PHE 5 5 30717 1 . ASN 6 6 30717 1 . ARG 7 7 30717 1 . ILE 8 8 30717 1 . ILE 9 9 30717 1 . ARG 10 10 30717 1 . LYS 11 11 30717 1 . VAL 12 12 30717 1 . VAL 13 13 30717 1 . LYS 14 14 30717 1 . LEU 15 15 30717 1 . PHE 16 16 30717 1 . ASN 17 17 30717 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 30717 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30717 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 30717 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30717 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30717 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.28 mM peptide, 32 mM D-98% Dodecylphosphorylcholine-d38, 10 mM PBS, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 peptide 'natural abundance' . . 1 $entity_1 . . 1.28 . . mM 0.2 . . . 30717 1 2 Dodecylphosphorylcholine-d38 D-98% . . . . . . 32 . . mM 0.2 . . . 30717 1 3 PBS 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 30717 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 30717 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 30717 1 pH 7.4 0.05 pH 30717 1 pressure 1 0.1 atm 30717 1 temperature 298 0.2 K 30717 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30717 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30717 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30717 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30717 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30717 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30717 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30717 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30717 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30717 3 'peak picking' . 30717 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30717 _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 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30717 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 600 . . . 30717 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 30717 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30717 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30717 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30717 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 30717 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30717 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30717 1 2 '2D 1H-1H TOCSY' . . . 30717 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 LEU HA H 1 3.620 0.002 . 1 . . . . A 1 LEU HA . 30717 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.587 0.002 . 2 . . . . A 1 LEU HB2 . 30717 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.493 0.003 . 2 . . . . A 1 LEU HB3 . 30717 1 4 . 1 . 1 1 1 LEU HG H 1 0.820 0.006 . 1 . . . . A 1 LEU HG . 30717 1 5 . 1 . 1 2 2 MET HA H 1 4.284 0.002 . 1 . . . . A 2 MET HA . 30717 1 6 . 1 . 1 2 2 MET HB2 H 1 2.018 0.000 . 1 . . . . A 2 MET HB2 . 30717 1 7 . 1 . 1 2 2 MET HB3 H 1 2.019 0.001 . 1 . . . . A 2 MET HB3 . 30717 1 8 . 1 . 1 2 2 MET HG2 H 1 2.599 0.001 . 2 . . . . A 2 MET HG2 . 30717 1 9 . 1 . 1 2 2 MET HG3 H 1 2.560 0.001 . 2 . . . . A 2 MET HG3 . 30717 1 10 . 1 . 1 3 3 GLY H H 1 8.313 0.000 . 1 . . . . A 3 GLY H . 30717 1 11 . 1 . 1 3 3 GLY HA2 H 1 4.099 0.001 . 1 . . . . A 3 GLY HA2 . 30717 1 12 . 1 . 1 3 3 GLY HA3 H 1 4.099 0.000 . 1 . . . . A 3 GLY HA3 . 30717 1 13 . 1 . 1 4 4 LEU H H 1 8.027 0.002 . 1 . . . . A 4 LEU H . 30717 1 14 . 1 . 1 4 4 LEU HA H 1 3.973 0.006 . 1 . . . . A 4 LEU HA . 30717 1 15 . 1 . 1 4 4 LEU HB2 H 1 1.958 0.000 . 1 . . . . A 4 LEU HB2 . 30717 1 16 . 1 . 1 4 4 LEU HB3 H 1 1.950 0.003 . 1 . . . . A 4 LEU HB3 . 30717 1 17 . 1 . 1 4 4 LEU HG H 1 1.590 0.009 . 1 . . . . A 4 LEU HG . 30717 1 18 . 1 . 1 4 4 LEU HD11 H 1 0.729 0.005 . 1 . . . . A 4 LEU HD11 . 30717 1 19 . 1 . 1 4 4 LEU HD12 H 1 0.729 0.005 . 1 . . . . A 4 LEU HD12 . 30717 1 20 . 1 . 1 4 4 LEU HD13 H 1 0.729 0.005 . 1 . . . . A 4 LEU HD13 . 30717 1 21 . 1 . 1 4 4 LEU HD21 H 1 0.730 0.009 . 1 . . . . A 4 LEU HD21 . 30717 1 22 . 1 . 1 4 4 LEU HD22 H 1 0.730 0.009 . 1 . . . . A 4 LEU HD22 . 30717 1 23 . 1 . 1 4 4 LEU HD23 H 1 0.730 0.009 . 1 . . . . A 4 LEU HD23 . 30717 1 24 . 1 . 1 5 5 PHE H H 1 8.273 0.005 . 1 . . . . A 5 PHE H . 30717 1 25 . 1 . 1 5 5 PHE HA H 1 4.103 0.002 . 1 . . . . A 5 PHE HA . 30717 1 26 . 1 . 1 5 5 PHE HB2 H 1 3.084 0.002 . 1 . . . . A 5 PHE HB2 . 30717 1 27 . 1 . 1 5 5 PHE HB3 H 1 3.084 0.003 . 1 . . . . A 5 PHE HB3 . 30717 1 28 . 1 . 1 5 5 PHE HD1 H 1 7.090 0.000 . 1 . . . . A 5 PHE HD1 . 30717 1 29 . 1 . 1 5 5 PHE HD2 H 1 7.090 0.000 . 1 . . . . A 5 PHE HD2 . 30717 1 30 . 1 . 1 5 5 PHE HE1 H 1 7.061 0.000 . 1 . . . . A 5 PHE HE1 . 30717 1 31 . 1 . 1 5 5 PHE HE2 H 1 7.061 0.000 . 1 . . . . A 5 PHE HE2 . 30717 1 32 . 1 . 1 6 6 ASN H H 1 8.364 0.003 . 1 . . . . A 6 ASN H . 30717 1 33 . 1 . 1 6 6 ASN HA H 1 4.226 0.002 . 1 . . . . A 6 ASN HA . 30717 1 34 . 1 . 1 6 6 ASN HB2 H 1 2.771 0.002 . 2 . . . . A 6 ASN HB2 . 30717 1 35 . 1 . 1 6 6 ASN HB3 H 1 2.695 0.003 . 2 . . . . A 6 ASN HB3 . 30717 1 36 . 1 . 1 7 7 ARG H H 1 7.820 0.002 . 1 . . . . A 7 ARG H . 30717 1 37 . 1 . 1 7 7 ARG HA H 1 3.895 0.003 . 1 . . . . A 7 ARG HA . 30717 1 38 . 1 . 1 7 7 ARG HB2 H 1 1.771 0.025 . 2 . . . . A 7 ARG HB2 . 30717 1 39 . 1 . 1 7 7 ARG HB3 H 1 1.792 0.004 . 2 . . . . A 7 ARG HB3 . 30717 1 40 . 1 . 1 7 7 ARG HG2 H 1 1.514 0.003 . 1 . . . . A 7 ARG HG2 . 30717 1 41 . 1 . 1 7 7 ARG HG3 H 1 1.514 0.004 . 1 . . . . A 7 ARG HG3 . 30717 1 42 . 1 . 1 7 7 ARG HD2 H 1 3.090 0.002 . 1 . . . . A 7 ARG HD2 . 30717 1 43 . 1 . 1 7 7 ARG HD3 H 1 3.090 0.002 . 1 . . . . A 7 ARG HD3 . 30717 1 44 . 1 . 1 8 8 ILE H H 1 8.078 0.005 . 1 . . . . A 8 ILE H . 30717 1 45 . 1 . 1 8 8 ILE HA H 1 3.518 0.003 . 1 . . . . A 8 ILE HA . 30717 1 46 . 1 . 1 8 8 ILE HB H 1 1.906 0.007 . 1 . . . . A 8 ILE HB . 30717 1 47 . 1 . 1 8 8 ILE HG21 H 1 0.726 0.002 . 1 . . . . A 8 ILE HG21 . 30717 1 48 . 1 . 1 8 8 ILE HG22 H 1 0.726 0.002 . 1 . . . . A 8 ILE HG22 . 30717 1 49 . 1 . 1 8 8 ILE HG23 H 1 0.726 0.002 . 1 . . . . A 8 ILE HG23 . 30717 1 50 . 1 . 1 9 9 ILE H H 1 8.202 0.002 . 1 . . . . A 9 ILE H . 30717 1 51 . 1 . 1 9 9 ILE HA H 1 3.442 0.002 . 1 . . . . A 9 ILE HA . 30717 1 52 . 1 . 1 9 9 ILE HB H 1 1.759 0.005 . 1 . . . . A 9 ILE HB . 30717 1 53 . 1 . 1 9 9 ILE HG12 H 1 1.347 0.006 . 2 . . . . A 9 ILE HG12 . 30717 1 54 . 1 . 1 9 9 ILE HG13 H 1 0.905 0.005 . 2 . . . . A 9 ILE HG13 . 30717 1 55 . 1 . 1 9 9 ILE HG21 H 1 0.725 0.003 . 1 . . . . A 9 ILE HG21 . 30717 1 56 . 1 . 1 9 9 ILE HG22 H 1 0.725 0.003 . 1 . . . . A 9 ILE HG22 . 30717 1 57 . 1 . 1 9 9 ILE HG23 H 1 0.725 0.003 . 1 . . . . A 9 ILE HG23 . 30717 1 58 . 1 . 1 9 9 ILE HD11 H 1 0.563 0.002 . 1 . . . . A 9 ILE HD11 . 30717 1 59 . 1 . 1 9 9 ILE HD12 H 1 0.563 0.002 . 1 . . . . A 9 ILE HD12 . 30717 1 60 . 1 . 1 9 9 ILE HD13 H 1 0.563 0.002 . 1 . . . . A 9 ILE HD13 . 30717 1 61 . 1 . 1 10 10 ARG H H 1 7.806 0.002 . 1 . . . . A 10 ARG H . 30717 1 62 . 1 . 1 10 10 ARG HA H 1 3.804 0.001 . 1 . . . . A 10 ARG HA . 30717 1 63 . 1 . 1 10 10 ARG HB2 H 1 1.742 0.001 . 1 . . . . A 10 ARG HB2 . 30717 1 64 . 1 . 1 10 10 ARG HB3 H 1 1.742 0.002 . 1 . . . . A 10 ARG HB3 . 30717 1 65 . 1 . 1 10 10 ARG HG2 H 1 1.565 0.002 . 1 . . . . A 10 ARG HG2 . 30717 1 66 . 1 . 1 10 10 ARG HD2 H 1 3.082 0.005 . 2 . . . . A 10 ARG HD2 . 30717 1 67 . 1 . 1 10 10 ARG HD3 H 1 3.042 0.010 . 2 . . . . A 10 ARG HD3 . 30717 1 68 . 1 . 1 11 11 LYS H H 1 7.477 0.001 . 1 . . . . A 11 LYS H . 30717 1 69 . 1 . 1 11 11 LYS HA H 1 4.003 0.003 . 1 . . . . A 11 LYS HA . 30717 1 70 . 1 . 1 11 11 LYS HB2 H 1 1.936 0.004 . 1 . . . . A 11 LYS HB2 . 30717 1 71 . 1 . 1 11 11 LYS HB3 H 1 1.926 0.005 . 1 . . . . A 11 LYS HB3 . 30717 1 72 . 1 . 1 12 12 VAL H H 1 8.120 0.003 . 1 . . . . A 12 VAL H . 30717 1 73 . 1 . 1 12 12 VAL HA H 1 3.504 0.003 . 1 . . . . A 12 VAL HA . 30717 1 74 . 1 . 1 12 12 VAL HB H 1 2.145 0.002 . 1 . . . . A 12 VAL HB . 30717 1 75 . 1 . 1 12 12 VAL HG11 H 1 0.854 0.002 . 2 . . . . A 12 VAL HG11 . 30717 1 76 . 1 . 1 12 12 VAL HG12 H 1 0.854 0.002 . 2 . . . . A 12 VAL HG12 . 30717 1 77 . 1 . 1 12 12 VAL HG13 H 1 0.854 0.002 . 2 . . . . A 12 VAL HG13 . 30717 1 78 . 1 . 1 12 12 VAL HG21 H 1 0.935 0.001 . 2 . . . . A 12 VAL HG21 . 30717 1 79 . 1 . 1 12 12 VAL HG22 H 1 0.935 0.001 . 2 . . . . A 12 VAL HG22 . 30717 1 80 . 1 . 1 12 12 VAL HG23 H 1 0.935 0.001 . 2 . . . . A 12 VAL HG23 . 30717 1 81 . 1 . 1 13 13 VAL H H 1 8.302 0.001 . 1 . . . . A 13 VAL H . 30717 1 82 . 1 . 1 13 13 VAL HA H 1 3.477 0.004 . 1 . . . . A 13 VAL HA . 30717 1 83 . 1 . 1 13 13 VAL HB H 1 2.032 0.004 . 1 . . . . A 13 VAL HB . 30717 1 84 . 1 . 1 13 13 VAL HG11 H 1 0.939 0.002 . 2 . . . . A 13 VAL HG11 . 30717 1 85 . 1 . 1 13 13 VAL HG12 H 1 0.939 0.002 . 2 . . . . A 13 VAL HG12 . 30717 1 86 . 1 . 1 13 13 VAL HG13 H 1 0.939 0.002 . 2 . . . . A 13 VAL HG13 . 30717 1 87 . 1 . 1 13 13 VAL HG21 H 1 0.863 0.003 . 2 . . . . A 13 VAL HG21 . 30717 1 88 . 1 . 1 13 13 VAL HG22 H 1 0.863 0.003 . 2 . . . . A 13 VAL HG22 . 30717 1 89 . 1 . 1 13 13 VAL HG23 H 1 0.863 0.003 . 2 . . . . A 13 VAL HG23 . 30717 1 90 . 1 . 1 14 14 LYS H H 1 7.502 0.002 . 1 . . . . A 14 LYS H . 30717 1 91 . 1 . 1 14 14 LYS HA H 1 3.996 0.001 . 1 . . . . A 14 LYS HA . 30717 1 92 . 1 . 1 14 14 LYS HB2 H 1 1.853 0.002 . 1 . . . . A 14 LYS HB2 . 30717 1 93 . 1 . 1 14 14 LYS HB3 H 1 1.853 0.003 . 1 . . . . A 14 LYS HB3 . 30717 1 94 . 1 . 1 14 14 LYS HG2 H 1 1.482 0.004 . 2 . . . . A 14 LYS HG2 . 30717 1 95 . 1 . 1 14 14 LYS HG3 H 1 1.379 0.006 . 2 . . . . A 14 LYS HG3 . 30717 1 96 . 1 . 1 14 14 LYS HD2 H 1 1.596 0.005 . 1 . . . . A 14 LYS HD2 . 30717 1 97 . 1 . 1 14 14 LYS HD3 H 1 1.597 0.006 . 1 . . . . A 14 LYS HD3 . 30717 1 98 . 1 . 1 14 14 LYS HE2 H 1 2.857 0.002 . 2 . . . . A 14 LYS HE2 . 30717 1 99 . 1 . 1 14 14 LYS HE3 H 1 2.772 0.003 . 2 . . . . A 14 LYS HE3 . 30717 1 100 . 1 . 1 15 15 LEU H H 1 7.821 0.005 . 1 . . . . A 15 LEU H . 30717 1 101 . 1 . 1 15 15 LEU HA H 1 3.953 0.003 . 1 . . . . A 15 LEU HA . 30717 1 102 . 1 . 1 15 15 LEU HB2 H 1 1.759 0.000 . 1 . . . . A 15 LEU HB2 . 30717 1 103 . 1 . 1 15 15 LEU HB3 H 1 1.760 0.003 . 1 . . . . A 15 LEU HB3 . 30717 1 104 . 1 . 1 15 15 LEU HG H 1 1.322 0.003 . 1 . . . . A 15 LEU HG . 30717 1 105 . 1 . 1 16 16 PHE H H 1 7.873 0.002 . 1 . . . . A 16 PHE H . 30717 1 106 . 1 . 1 16 16 PHE HA H 1 4.170 0.002 . 1 . . . . A 16 PHE HA . 30717 1 107 . 1 . 1 16 16 PHE HB2 H 1 3.111 0.003 . 2 . . . . A 16 PHE HB2 . 30717 1 108 . 1 . 1 16 16 PHE HB3 H 1 2.877 0.005 . 2 . . . . A 16 PHE HB3 . 30717 1 109 . 1 . 1 16 16 PHE HD1 H 1 7.214 0.000 . 1 . . . . A 16 PHE HD1 . 30717 1 110 . 1 . 1 16 16 PHE HD2 H 1 7.214 0.000 . 1 . . . . A 16 PHE HD2 . 30717 1 111 . 1 . 1 17 17 ASN H H 1 7.919 0.003 . 1 . . . . A 17 ASN H . 30717 1 112 . 1 . 1 17 17 ASN HA H 1 4.471 0.001 . 1 . . . . A 17 ASN HA . 30717 1 113 . 1 . 1 17 17 ASN HB2 H 1 2.733 0.000 . 2 . . . . A 17 ASN HB2 . 30717 1 114 . 1 . 1 17 17 ASN HB3 H 1 2.696 0.001 . 2 . . . . A 17 ASN HB3 . 30717 1 115 . 1 . 1 17 17 ASN HD21 H 1 7.426 0.001 . 1 . . . . A 17 ASN HD21 . 30717 1 116 . 1 . 1 17 17 ASN HD22 H 1 7.209 0.000 . 1 . . . . A 17 ASN HD22 . 30717 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30717 _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _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_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Number # Position F1 Position F2 Assign F1 Assign F2 Height Volume Line Width F1 (Hz) Line Width F2 (Hz) Merit Details Fit Method Vol. Method 1 31 8.36178 4.22357 6AsnH 6AsnHa 2.04766e+05 1.52958e+06 29.18206 42.11101 1.00000 None parabolic box sum 2 32 8.36462 2.77226 6AsnH 6AsnHbb 2.15390e+05 1.64255e+06 29.31873 96.69064 1.00000 None parabolic box sum 3 33 2.76987 4.22614 6AsnHbb 6AsnHa 3.71331e+05 2.70349e+06 31.87777 38.99455 1.00000 None parabolic box sum 4 34 2.69681 4.22608 6AsnHba 6AsnHa 4.48939e+05 3.12677e+06 30.41839 39.61989 1.00000 None parabolic box sum 5 35 4.22282 2.77219 6AsnHa 6AsnHbb 1.05312e+05 7.30106e+05 23.22625 98.40857 1.00000 None parabolic box sum 6 36 4.22316 2.68819 6AsnHa 6AsnHba 1.06046e+05 7.44344e+05 23.07957 98.11148 1.00000 None parabolic box sum 7 37 8.31250 4.09891 3GlyH 3GlyHa* 1.35166e+05 1.03069e+06 55.03173 42.28861 1.00000 None parabolic box sum 8 49 8.26983 4.10377 5PheH 5PheHa 1.11372e+05 9.00676e+05 124.87767 39.73287 1.00000 None parabolic box sum 9 50 8.27070 3.08207 5PheH 5PheHb* 2.93860e+05 2.32719e+06 50.33810 46.62227 1.00000 None parabolic box sum 10 51 3.08201 4.10358 5PheHb* 5PheHa 3.19901e+05 2.60915e+06 29.56530 156.96944 1.00000 None parabolic box sum 11 52 4.10288 3.08129 5PheHa 5PheHb* 1.50266e+05 1.29268e+06 40.17400 47.18856 1.00000 None parabolic box sum 12 54 8.20196 3.44201 9IleH 9IleHa 2.53761e+05 1.70295e+06 23.69471 42.85118 1.00000 None parabolic box sum 13 55 8.20191 1.76142 9IleH 9IleHb 4.59150e+05 3.11852e+06 23.18341 51.81792 1.00000 None parabolic box sum 14 56 1.76149 3.44215 9IleHb 9IleHa 3.15250e+05 2.52976e+06 40.53861 81.93593 1.00000 None parabolic box sum 15 57 3.44180 1.76192 9IleHa 9IleHb 4.60938e+05 3.42553e+06 29.94528 47.00073 1.00000 None parabolic box sum 16 58 0.72802 3.44419 9IleHg2* 9IleHa 1.17954e+06 7.58428e+06 20.01598 85.84650 1.00000 None parabolic box sum 17 59 0.56241 3.43938 9IleHd1* 9IleHa 4.67584e+05 3.11951e+06 23.10518 39.23678 1.00000 None parabolic box sum 18 60 0.72334 1.74704 9IleHg2* 9IleHb 2.26443e+06 1.60498e+07 29.09591 58.46695 1.00000 None parabolic box sum 19 61 0.56434 1.76118 9IleHd1* 9IleHb 5.58383e+05 3.90358e+06 23.51915 45.36602 1.00000 None parabolic box sum 20 62 0.56406 0.72185 9IleHd1* 9IleHg2* 1.70780e+06 1.21472e+07 27.21418 41.23972 1.00000 None parabolic box sum 21 63 0.72566 0.56536 9IleHg2* 9IleHd1* 1.80672e+06 1.20016e+07 22.40436 272.32860 1.00000 None parabolic box sum 22 64 1.75058 0.72513 9IleHb 9IleHg2* 1.33336e+06 1.13116e+07 60.62910 44.48450 1.00000 None parabolic box sum 23 65 1.76504 0.56097 9IleHb 9IleHd1* 3.22334e+05 2.53601e+06 41.43780 39.25863 1.00000 None parabolic box sum 24 66 3.44105 0.72580 9IleHa 9IleHg2* 1.04450e+06 7.41293e+06 27.84841 38.57332 1.00000 None parabolic box sum 25 68 8.11801 3.50518 12ValH 12ValHa 3.32010e+05 2.49519e+06 44.24038 57.70957 1.00000 None parabolic box sum 26 69 8.12142 2.14216 12ValH 12ValHb 3.48179e+05 2.46810e+06 26.86493 40.98633 1.00000 None parabolic box sum 27 70 8.11975 0.85318 12ValH 12ValHga* 3.15764e+05 2.45670e+06 36.77479 95.75937 1.00000 None parabolic box sum 28 71 2.14289 3.49749 12ValHb 12ValHa 2.69392e+05 2.14403e+06 37.41402 74.26915 1.00000 None parabolic box sum 29 73 0.85531 2.14732 12ValHga* 12ValHb 1.14874e+06 7.28877e+06 19.04601 43.42863 1.00000 None parabolic box sum 30 74 3.49728 2.14469 12ValHa 12ValHb 4.06659e+05 3.09401e+06 61.48452 43.01252 1.00000 None parabolic box sum 31 75 2.13861 0.85828 12ValHb 12ValHga* 6.28466e+05 4.91013e+06 42.96750 85.73212 1.00000 None parabolic box sum 32 78 0.93625 2.14654 12ValHgb* 12ValHb 1.24511e+06 8.32841e+06 19.61878 43.69411 1.00000 None parabolic box sum 33 81 2.14248 0.93555 12ValHb 12ValHgb* 7.35576e+05 5.77131e+06 41.82942 81.58118 1.00000 None parabolic box sum 34 83 8.07932 3.51962 8IleH 8IleHa 2.26542e+05 1.84394e+06 58.30498 42.19098 1.00000 None parabolic box sum 35 84 8.07718 1.90665 8IleH 8IleHb 2.50216e+05 2.16332e+06 61.95589 59.48283 1.00000 None parabolic box sum 36 86 1.90083 3.51857 8IleHb 8IleHa 3.67030e+05 3.01546e+06 67.45057 41.94456 1.00000 None parabolic box sum 37 87 0.72817 3.51214 8IleHg2* 8IleHa 1.40162e+06 9.86865e+06 32.18278 80.91819 1.00000 None parabolic box sum 38 88 3.51931 1.90174 8IleHa 8IleHb 5.99685e+05 4.76295e+06 26.54176 67.13333 1.00000 None parabolic box sum 39 89 0.72521 1.90320 8IleHg2* 8IleHb 1.43155e+06 1.00746e+07 29.93690 58.17358 1.00000 None parabolic box sum 40 90 1.90187 0.72199 8IleHb 8IleHg2* 8.98288e+05 7.35373e+06 62.55461 43.45932 1.00000 None parabolic box sum 41 91 3.51222 0.72840 8IleHa 8IleHg2* 1.41517e+06 1.05610e+07 30.58882 45.50364 1.00000 None parabolic box sum 42 93 8.02712 3.97237 4LeuH 4LeuHa 1.30785e+05 1.03609e+06 80.63554 117.01898 1.00000 None parabolic box sum 43 94 8.02712 1.58300 4LeuH 4LeuHg 2.52303e+05 1.97793e+06 42.89811 45.70077 1.00000 None parabolic box sum 44 97 3.96466 1.58594 4LeuHa 4LeuHg 6.21937e+05 5.17936e+06 42.04223 50.28875 1.00000 None parabolic box sum 45 98 7.92173 4.47100 17AsnH 17AsnHa 5.94410e+05 3.84076e+06 20.08036 35.65957 1.00000 None parabolic box sum 46 99 7.92265 2.73356 17AsnH 17AsnHbb 5.04704e+05 3.44638e+06 20.31284 71.02344 1.00000 None parabolic box sum 47 100 7.92298 2.69562 17AsnH 17AsnHba 5.95188e+05 4.04440e+06 19.85801 65.26383 1.00000 None parabolic box sum 48 101 2.73301 4.46998 17AsnHbb 17AsnHa 6.57598e+05 4.35076e+06 51.29585 35.70792 1.00000 None parabolic box sum 49 102 2.69663 4.47093 17AsnHba 17AsnHa 5.50265e+05 4.16365e+06 56.22441 36.26352 1.00000 None parabolic box sum 50 103 7.87617 4.16866 16PheH 16PheHa 3.76523e+05 2.79632e+06 49.76080 37.51094 1.00000 None parabolic box sum 51 105 7.87395 3.11367 16PheH 16PheHbb 3.72778e+05 2.80210e+06 55.08820 40.90962 1.00000 None parabolic box sum 52 106 7.87332 2.87627 16PheH 16PheHba 4.26861e+05 3.20544e+06 48.06928 41.14301 1.00000 None parabolic box sum 53 109 3.10913 4.17179 16PheHbb 16PheHa 5.91236e+05 4.18108e+06 30.75600 68.91264 1.00000 None parabolic box sum 54 111 2.88390 4.17196 16PheHba 16PheHa 4.71922e+05 3.64482e+06 31.48895 36.99161 1.00000 None parabolic box sum 55 112 3.11272 2.87644 16PheHbb 16PheHba 1.03412e+06 8.95655e+06 34.40212 41.07420 1.00000 None parabolic box sum 56 115 4.16865 2.87644 16PheHa 16PheHba 1.73032e+05 1.38070e+06 27.32268 43.12038 1.00000 None parabolic box sum 57 116 7.82054 3.95281 15LeuH 15LeuHa 5.65074e+05 4.01964e+06 24.80228 80.56112 1.00000 None parabolic box sum 58 120 7.82009 1.75926 15LeuH 15LeuHb* 1.16392e+06 9.02598e+06 33.62820 85.44991 1.00000 None parabolic box sum 59 121 7.81982 1.32012 15LeuH 15LeuHg 4.51531e+05 3.15192e+06 24.92359 49.04923 1.00000 None parabolic box sum 60 132 1.75987 1.32326 15LeuHb3 15LeuHg 8.08246e+05 6.16840e+06 37.02566 49.06829 1.00000 None parabolic box sum 61 136 3.94704 1.31622 15LeuHa 15LeuHg 4.87131e+05 3.47879e+06 25.70450 45.37252 1.00000 None parabolic box sum 62 137 3.94744 1.76060 15LeuHa 15LeuHb3 4.79234e+05 3.71985e+06 80.10445 52.94631 1.00000 None parabolic box sum 63 144 1.32262 1.76093 15LeuHg 15LeuHb3 7.34992e+05 5.89125e+06 51.04486 43.93541 1.00000 None parabolic box sum 64 151 7.82000 3.89580 7ArgH 7ArgHa 2.16714e+05 2.00625e+06 47.18686 94.39014 1.00000 None parabolic box sum 65 154 3.89064 1.74535 7ArgHa 7ArgHba 3.40878e+05 2.79515e+06 62.71340 166.88417 1.00000 None parabolic box sum 66 155 7.50249 3.99604 14LysH 14LysHa 2.25833e+05 2.28977e+06 59.29172 38.40594 1.00000 None parabolic box sum 67 156 7.50300 1.85291 14LysH 14LysHb3 6.84790e+05 5.43748e+06 39.63290 43.49465 1.00000 None parabolic box sum 68 157 7.50238 1.59427 14LysH 14LysHd2 2.16761e+05 1.69440e+06 39.60752 56.45564 1.00000 None parabolic box sum 69 158 7.50349 1.48476 14LysH 14LysHgb 2.18024e+05 1.47184e+06 25.39251 119.27624 1.00000 None parabolic box sum 70 159 1.85346 3.99595 14LysHb* 14LysHa 1.28368e+06 9.89572e+06 40.18936 39.46832 1.00000 None parabolic box sum 71 160 1.59435 3.99595 14LysHd* 14LysHa 9.17459e+05 7.42911e+06 42.59543 48.85675 1.00000 None parabolic box sum 72 161 1.47599 3.99376 14LysHgb 14LysHa 4.18524e+05 3.37867e+06 189.85430 41.84320 1.00000 None parabolic box sum 73 163 1.48469 1.85176 14LysHgb 14LysHb* 5.73264e+05 4.67914e+06 183.86543 92.93024 1.00000 None parabolic box sum 74 164 1.85478 1.59361 14LysHb* 14LysHd* 6.86996e+05 5.53663e+06 350.62758 55.70431 1.00000 None parabolic box sum 75 165 1.84847 1.48449 14LysHb3 14LysHgb 5.13232e+05 4.17458e+06 95.88990 193.28736 1.00000 None parabolic box sum 76 166 3.99604 1.85217 14LysHa 14LysHb* 1.14537e+06 8.57398e+06 27.66913 50.53470 1.00000 None parabolic box sum 77 167 3.99355 1.59545 14LysHa 14LysHd* 7.00906e+05 5.55027e+06 42.64014 49.23241 1.00000 None parabolic box sum 78 170 7.47796 4.00518 11LysH 11LysHa 5.22718e+05 4.69503e+06 40.29018 39.31954 1.00000 None parabolic box sum 79 171 7.47763 1.92178 11LysH 11LysHb3 4.33174e+05 3.06816e+06 25.82697 157.88861 1.00000 None parabolic box sum 80 173 3.99657 1.93247 11LysHa 11LysHb3 3.99566e+05 3.35037e+06 34.96930 142.92050 1.00000 None parabolic box sum 81 179 8.12020 0.93602 12ValH 12ValHgb* 6.95460e+05 5.27106e+06 37.71367 39.84817 1.00000 None parabolic box sum 82 180 1.95715 1.58535 4LeuHb3 4LeuHg 3.08354e+05 2.01682e+06 379.28298 92.43137 1.00000 None parabolic box sum 83 181 1.58582 1.95238 4LeuHg 4LeuHb3 3.59134e+05 2.96850e+06 93.10339 413.60835 1.00000 None parabolic box sum 84 182 3.97697 1.94678 4LeuHa 4LeuHb3 2.19312e+05 2.00286e+06 43.52583 168.76948 1.00000 None parabolic box sum 85 183 1.95850 3.97799 4LeuHb3 4LeuHa 2.47657e+05 1.92779e+06 167.65157 42.61128 1.00000 None parabolic box sum 86 189 3.09276 1.93777 7ArgHd* 11LysHb* 4.33189e+05 3.19031e+06 26.68658 183.81431 1.00000 None parabolic box sum 87 205 1.75925 3.94851 15LeuHb3 15LeuHa 5.16908e+05 4.13508e+06 46.34215 86.21008 1.00000 None parabolic box sum 88 207 2.59826 4.28350 2MetHgb 2MetHa 1.74108e+05 1.40083e+06 55.20927 39.81609 1.00000 None parabolic box sum 89 208 2.56121 4.28258 2MetHga 2MetHa 1.64779e+05 1.27463e+06 56.40835 36.76472 1.00000 None parabolic box sum 90 209 2.01943 4.28721 2MetHb3 2MetHa 5.37322e+05 3.95611e+06 28.89894 37.58812 1.00000 None parabolic box sum 91 215 2.85557 3.99662 14LysHeb 14LysHa 1.60035e+05 1.14454e+06 23.56432 43.59136 1.00000 None parabolic box sum 92 216 2.76637 3.99595 14LysHea 14LysHa 1.63940e+05 1.40146e+06 80.60783 45.04986 1.00000 None parabolic box sum 93 217 1.85130 2.85891 14LysHb* 14LysHeb 1.39984e+05 1.09092e+06 37.44522 43.61740 1.00000 None parabolic box sum 94 218 1.60071 2.86004 14LysHd* 14LysHeb 5.42874e+05 4.07575e+06 31.61235 88.88903 1.00000 None parabolic box sum 95 219 1.48258 2.86112 14LysHgb 14LysHeb 1.94041e+05 1.49651e+06 36.60191 38.14232 1.00000 None parabolic box sum 96 220 1.85121 2.77527 14LysHb* 14LysHea 1.02952e+05 8.74387e+05 380.51559 137.58072 1.00000 None parabolic box sum 97 221 1.60907 2.77778 14LysHd* 14LysHea 6.35170e+05 4.86138e+06 34.29223 84.74507 1.00000 None parabolic box sum 98 222 1.48932 2.77697 14LysHgb 14LysHea 8.83990e+04 7.33877e+05 386.88676 128.56796 1.00000 None parabolic box sum 99 224 2.85682 1.85139 14LysHeb 14LysHb3 2.13487e+05 1.41071e+06 20.58642 43.71271 1.00000 None parabolic box sum 100 225 2.77403 1.60353 14LysHea 14LysHd* 7.94553e+05 5.74830e+06 27.47029 42.28536 1.00000 None parabolic box sum 101 226 2.85362 1.59386 14LysHeb 14LysHd* 8.11124e+05 4.91652e+06 17.27510 42.86792 1.00000 None parabolic box sum 102 227 2.85754 1.48238 14LysHeb 14LysHgb 2.75498e+05 1.78837e+06 19.80131 46.01832 1.00000 None parabolic box sum 103 228 3.99507 2.86422 14LysHa 14LysHeb 1.08682e+05 7.17484e+05 25.30543 40.84778 1.00000 None parabolic box sum 104 229 3.99527 2.77518 14LysHa 14LysHea 9.86120e+04 7.89258e+05 32.93436 95.11730 1.00000 None parabolic box sum 105 230 1.92762 4.00194 11LysHb3 11LysHa 4.54093e+05 3.82223e+06 126.61470 43.87172 1.00000 None parabolic box sum 106 234 2.87661 3.11593 16PheHba 16PheHbb 1.10955e+06 8.34980e+06 33.11504 40.44003 1.00000 None parabolic box sum 107 235 4.16357 3.11516 16PheHa 16PheHbb 2.37049e+05 1.71728e+06 27.18857 40.71295 1.00000 None parabolic box sum 108 242 2.02019 2.59951 2MetHb3 2MetHgb 6.50726e+05 5.00490e+06 29.35342 65.92915 1.00000 None parabolic box sum 109 243 2.01799 2.55961 2MetHb3 2MetHga 6.24791e+05 4.74195e+06 28.29218 67.38858 1.00000 None parabolic box sum 110 244 2.56478 2.01925 2MetHga 2MetHb3 5.83980e+05 4.61655e+06 56.15642 47.17880 1.00000 None parabolic box sum 111 245 2.59886 2.02242 2MetHgb 2MetHb3 5.54097e+05 4.80270e+06 57.91569 46.78453 1.00000 None parabolic box sum 112 246 4.28518 2.59805 2MetHa 2MetHgb 3.29395e+04 2.10846e+05 16.53517 82.25209 1.00000 None parabolic box sum 113 247 4.28561 2.56003 2MetHa 2MetHga 4.13900e+04 2.53996e+05 16.95659 66.51916 1.00000 None parabolic box sum 114 248 4.28563 2.01935 2MetHa 2MetHb3 9.69170e+04 6.94981e+05 22.47794 48.92835 1.00000 None parabolic box sum 115 249 8.30095 3.47994 13ValH 13ValHa 4.10268e+05 2.82452e+06 22.88586 44.99965 1.00000 None parabolic box sum 116 251 2.03401 3.47566 13ValHb 13ValHa 2.97047e+05 2.37050e+06 39.84990 42.10729 1.00000 None parabolic box sum 117 254 0.93886 2.03382 13ValHgb* 13ValHb 1.34919e+06 8.29961e+06 17.87767 45.64172 1.00000 None parabolic box sum 118 255 0.86441 2.03526 13ValHga* 13ValHb 1.23448e+06 7.65000e+06 18.38990 44.86668 1.00000 None parabolic box sum 119 256 2.03375 0.93828 13ValHb 13ValHgb* 6.97726e+05 5.52336e+06 44.40267 83.66781 1.00000 None parabolic box sum 120 257 2.03162 0.86314 13ValHb 13ValHga* 6.89560e+05 5.45748e+06 43.34468 83.99466 1.00000 None parabolic box sum 121 258 3.47450 2.03438 13ValHa 13ValHb 5.33307e+05 4.01126e+06 24.02673 44.54076 1.00000 None parabolic box sum 122 260 3.47301 0.86467 13ValHa 13ValHga* 1.62229e+06 1.23654e+07 41.75538 84.54468 1.00000 None parabolic box sum 123 261 8.30252 2.03351 13ValH 13ValHb 4.39292e+05 3.01696e+06 22.99203 43.03669 1.00000 None parabolic box sum 124 262 0.93366 3.50532 12ValHgb* 12ValHa 2.03102e+06 1.42633e+07 20.69585 58.13313 1.00000 None parabolic box sum 125 263 0.85317 3.50491 12ValHga* 12ValHa 1.63279e+06 1.09755e+07 20.14637 51.93229 1.00000 None parabolic box sum 126 265 3.50331 0.93837 12ValHa 12ValHgb* 1.64188e+06 1.25310e+07 60.02514 48.61033 1.00000 None parabolic box sum 127 266 3.50172 0.84621 12ValHa 12ValHga* 1.15640e+06 1.02412e+07 48.71003 91.33412 1.00000 None parabolic box sum 128 267 8.02726 0.72427 4LeuH 4LeuHd2* 1.50748e+05 1.38275e+06 191.61287 104.00034 1.00000 None parabolic box sum 129 268 0.71925 3.97140 4LeuHd2* 4LeuHa 1.03229e+06 7.82352e+06 37.28550 49.96655 1.00000 None parabolic box sum 130 270 1.59441 0.74643 4LeuHg 4LeuHd2* 1.27010e+06 1.03462e+07 59.09288 90.55536 1.00000 None parabolic box sum 131 271 3.94790 0.72915 4LeuHa 4LeuHd2* 8.68200e+05 6.71143e+06 30.71874 43.85544 1.00000 None parabolic box sum 132 275 7.80517 3.80512 10ArgH 10ArgHa 2.97884e+05 2.23473e+06 30.81909 40.95239 1.00000 None parabolic box sum 133 278 3.04005 3.80494 10ArgHda 10ArgHa 1.54266e+05 1.06870e+06 48.71190 46.43583 1.00000 None parabolic box sum 134 279 1.74242 3.80342 10ArgHb* 10ArgHa 5.80813e+05 4.78062e+06 59.16739 38.03492 1.00000 None parabolic box sum 135 280 1.56614 3.80487 10ArgHga 10ArgHa 3.48854e+05 2.64660e+06 39.98959 39.74867 1.00000 None parabolic box sum 136 281 3.80385 3.09068 10ArgHa 10ArgHdb 2.06606e+05 1.47786e+06 24.51800 47.38662 1.00000 None parabolic box sum 137 282 3.80285 3.04449 10ArgHa 10ArgHda 1.39224e+05 1.02853e+06 24.52172 60.18116 1.00000 None parabolic box sum 138 283 3.80380 1.74243 10ArgHa 10ArgHb* 8.45857e+05 6.08865e+06 23.54383 64.15915 1.00000 None parabolic box sum 139 284 3.80380 1.56406 10ArgHa 10ArgHga 3.84638e+05 2.69721e+06 23.66025 49.48766 1.00000 None parabolic box sum 140 285 3.07823 1.74572 10ArgHdb 10ArgHb* 9.67854e+05 8.06023e+06 39.57981 73.34068 1.00000 None parabolic box sum 141 286 3.07522 1.56299 10ArgHdb 10ArgHga 6.12266e+05 5.03958e+06 38.61962 77.62924 1.00000 None parabolic box sum 142 287 3.04156 1.74092 10ArgHda 10ArgHb* 4.08084e+05 3.65286e+06 57.74060 69.25483 1.00000 None parabolic box sum 143 288 3.03976 1.56359 10ArgHda 10ArgHga 2.84972e+05 2.42146e+06 55.44676 51.62683 1.00000 None parabolic box sum 144 289 1.74104 3.07348 10ArgHb* 10ArgHdb 7.22392e+05 6.12321e+06 74.94912 47.43870 1.00000 None parabolic box sum 145 290 1.56580 3.07374 10ArgHga 10ArgHdb 5.09973e+05 4.07976e+06 66.21983 48.85814 1.00000 None parabolic box sum 146 291 1.74059 3.04090 10ArgHb* 10ArgHda 4.12008e+05 3.65587e+06 60.99651 64.54783 1.00000 None parabolic box sum 147 292 1.56463 3.03914 10ArgHga 10ArgHda 3.32532e+05 2.71036e+06 43.66878 63.09398 1.00000 None parabolic box sum 148 293 1.56814 1.74233 10ArgHga 10ArgHb* 1.27584e+06 1.03556e+07 73.85202 310.90192 1.00000 None parabolic box sum 149 294 1.74043 1.56244 10ArgHb* 10ArgHga 1.04779e+06 9.10747e+06 260.22736 234.94505 1.00000 None parabolic box sum 150 295 1.50934 3.89841 7ArgHg* 7ArgHa 2.44993e+05 2.00075e+06 98.33509 95.97743 1.00000 None parabolic box sum 151 296 3.89261 1.51480 7ArgHa 7ArgHg2 2.93060e+05 2.26743e+06 28.98276 74.24591 1.00000 None parabolic box sum 152 297 1.58479 3.62204 1LeuHbb 1LeuHa 1.89850e+05 1.46673e+06 96.07570 45.20933 1.00000 None parabolic box sum 153 298 1.49141 3.62290 1LeuHba 1LeuHa 2.72936e+05 2.13247e+06 40.76492 43.32914 1.00000 None parabolic box sum 154 299 0.81483 3.62055 1LeuHg 1LeuHa 3.82166e+05 3.64675e+06 37.51228 43.79128 1.00000 None parabolic box sum 155 300 0.82608 1.58578 1LeuHg 1LeuHbb 1.30044e+06 1.15161e+07 38.80961 128.38571 1.00000 None parabolic box sum 156 301 3.61694 1.58672 1LeuHa 1LeuHbb 2.27548e+05 1.72728e+06 30.80536 115.35359 1.00000 None parabolic box sum 157 302 3.61940 1.49663 1LeuHa 1LeuHba 3.56852e+05 2.70801e+06 31.52248 94.41803 1.00000 None parabolic box sum 158 303 3.62033 0.81448 1LeuHa 1LeuHg 5.11216e+05 3.92822e+06 31.86706 43.28869 1.00000 None parabolic box sum 159 306 0.82609 1.49583 1LeuHg 1LeuHba 8.31920e+05 8.11062e+06 39.05455 148.87492 1.00000 None parabolic box sum 160 308 1.38317 3.99595 14LysHga 14LysHa 5.04063e+05 4.16478e+06 103.88531 41.31318 1.00000 None parabolic box sum 161 309 1.38378 1.85652 14LysHga 14LysHb* 6.16974e+05 5.28925e+06 111.94451 80.04969 1.00000 None parabolic box sum 162 310 1.38353 1.59707 14LysHga 14LysHd* 1.42390e+06 1.15960e+07 245.47847 46.39120 1.00000 None parabolic box sum 163 311 1.59438 1.38484 14LysHd2 14LysHga 1.31159e+06 1.07738e+07 38.88551 208.69623 1.00000 None parabolic box sum 164 312 1.86044 1.37888 14LysHb3 14LysHga 6.21607e+05 4.95356e+06 62.71247 110.81210 1.00000 None parabolic box sum 165 313 3.99428 1.37845 14LysHa 14LysHga 4.19360e+05 3.19227e+06 28.13153 113.18373 1.00000 None parabolic box sum 166 314 0.72419 1.95037 4LeuHd2* 4LeuHb3 5.86052e+05 4.63450e+06 33.19327 270.37913 1.00000 None parabolic box sum 167 315 0.72307 1.58156 4LeuHd2* 4LeuHg 8.61029e+05 7.70605e+06 92.34622 245.50791 1.00000 None parabolic box sum 168 316 1.95779 0.72435 4LeuHb3 4LeuHd2* 3.04610e+05 2.53987e+06 426.24818 119.93645 1.00000 None parabolic box sum 169 317 1.37200 2.86058 14LysHga 14LysHeb 1.77822e+05 1.45186e+06 46.18987 91.12397 1.00000 None parabolic box sum 170 318 2.86008 1.36837 14LysHeb 14LysHga 2.77916e+05 1.84495e+06 20.99248 45.04986 1.00000 None parabolic box sum 171 319 1.34756 3.44210 9IleHg1b 9IleHa 1.98010e+05 1.56446e+06 45.30605 70.82492 1.00000 None parabolic box sum 172 321 0.90601 1.75552 9IleHg1a 9IleHb 3.44681e+05 3.08945e+06 187.00119 63.66027 1.00000 None parabolic box sum 173 322 1.35113 1.76331 9IleHg1b 9IleHb 5.71374e+05 4.86074e+06 64.21143 103.74509 1.00000 None parabolic box sum 174 323 1.76034 1.35549 9IleHb 9IleHg1b 5.37574e+05 4.35707e+06 39.33487 64.48832 1.00000 None parabolic box sum 175 324 0.56215 1.35019 9IleHd1* 9IleHg1b 7.44192e+05 5.19368e+06 23.05489 49.16081 1.00000 None parabolic box sum 176 325 0.72566 1.33017 9IleHg2* 9IleHg1b 1.25719e+06 8.97898e+06 31.01351 62.14040 1.00000 None parabolic box sum 177 326 0.90544 1.34699 9IleHg1a 9IleHg1b 5.43036e+05 4.50173e+06 63.59862 47.21088 1.00000 None parabolic box sum 178 327 0.56065 0.90820 9IleHd1* 9IleHg1a 1.02450e+06 7.18839e+06 23.44837 61.62293 1.00000 None parabolic box sum 179 328 0.91682 0.56352 9IleHg1a 9IleHd1* 5.01448e+05 4.02448e+06 63.98372 39.38881 1.00000 None parabolic box sum 180 332 1.34828 0.56522 9IleHg1b 9IleHd1* 3.28266e+05 2.62660e+06 51.69772 37.76108 1.00000 None parabolic box sum 181 333 3.44069 0.55871 9IleHa 9IleHd1* 4.50322e+05 3.05700e+06 24.40438 35.37038 1.00000 None parabolic box sum 182 334 3.44131 0.89567 9IleHa 9IleHg1a 9.18361e+05 8.51696e+06 67.82822 81.65185 1.00000 None parabolic box sum 183 335 3.44063 1.34881 9IleHa 9IleHg1b 3.06662e+05 2.11597e+06 27.80650 46.49674 1.00000 None parabolic box sum 184 341 8.12095 3.44370 12ValH 9IleHa 1.77809e+05 1.41784e+06 39.71241 80.86425 1.00000 None parabolic box sum 185 342 8.20160 3.51983 9IleH 8IleHa 1.32287e+05 9.12468e+05 26.47087 93.68111 1.00000 None parabolic box sum 186 343 8.20029 7.47749 9IleH 11LysH 5.99370e+04 4.13081e+05 105.21221 44.12441 1.00000 None parabolic box sum 187 344 7.91806 4.16819 17AsnH 16PheHa 2.92553e+05 2.01269e+06 57.40637 36.61362 1.00000 None parabolic box sum 188 345 7.92074 3.99701 17AsnH 14LysHa 2.39186e+05 1.65498e+06 89.60848 49.85589 1.00000 None parabolic box sum 189 346 8.20169 4.22697 9IleH 6AsnHa 1.41260e+05 9.49030e+05 24.02032 36.21610 1.00000 None parabolic box sum 190 347 7.50252 3.48324 14LysH 13ValHa 2.41181e+05 1.72145e+06 32.21352 49.18732 1.00000 None parabolic box sum 191 348 7.47721 3.51512 11LysH 8IleHa 2.00198e+05 1.41076e+06 31.10850 62.08600 1.00000 None parabolic box sum 192 349 8.30176 7.50255 13ValH 14LysH 2.55102e+05 1.75002e+06 22.86187 44.57679 1.00000 None parabolic box sum 193 350 7.42629 4.47535 17AsnHd2b 17AsnHa 6.88815e+04 3.87782e+05 15.52911 38.60772 1.00000 None parabolic box sum 194 351 7.21035 4.47130 17AsnHd2a 17AsnHa 2.38977e+05 1.45667e+06 19.00014 37.01486 1.00000 None parabolic box sum 195 352 8.30232 3.80531 13ValH 10ArgHa 1.81178e+05 1.20215e+06 25.12219 42.14355 1.00000 None parabolic box sum 196 353 8.30184 7.81723 13ValH 15LeuH 8.93355e+04 6.81780e+05 87.37028 77.36980 1.00000 None parabolic box sum 197 354 8.30161 8.12025 13ValH 12ValH 1.97125e+05 1.42554e+06 27.93653 209.04853 1.00000 None parabolic box sum 198 355 8.20103 4.10121 9IleH 5PheHa 8.93685e+04 6.22906e+05 131.72254 37.72063 1.00000 None parabolic box sum 199 356 8.20263 3.89789 9IleH 7ArgHa 5.99785e+04 3.91266e+05 25.42150 44.86342 1.00000 None parabolic box sum 200 357 8.07878 3.89748 8IleH 7ArgHa 1.15578e+05 9.46921e+05 68.35465 90.04532 1.00000 None parabolic box sum 201 358 8.11708 4.00203 12ValH 11LysHa 1.56242e+05 1.14316e+06 31.18475 43.19895 1.00000 None parabolic box sum 202 359 8.11898 7.47942 12ValH 11LysH 2.25507e+05 1.69080e+06 28.89289 45.73936 1.00000 None parabolic box sum 203 360 8.08112 4.22650 8IleH 6AsnHa 4.30920e+04 3.32743e+05 33.26405 295.45678 1.00000 None parabolic box sum 204 361 8.08179 4.10194 8IleH 5PheHa 1.11150e+05 8.18584e+05 37.45104 45.22142 1.00000 None parabolic box sum 205 362 7.87376 3.95645 16PheH 15LeuHa 2.04678e+05 1.66293e+06 91.07380 59.32382 1.00000 None parabolic box sum 206 363 7.47727 3.80533 11LysH 10ArgHa 1.79007e+05 1.26360e+06 33.94252 40.29544 1.00000 None parabolic box sum 207 366 8.36036 4.10422 6AsnH 5PheHa 1.00882e+05 7.66732e+05 129.17223 36.48716 1.00000 None parabolic box sum 208 367 7.21447 4.16836 16PheHd* 16PheHa 6.66566e+05 4.01826e+06 17.43552 36.97673 1.00000 None parabolic box sum 209 368 8.12452 3.80362 12ValH 10ArgHa 6.60820e+04 4.81124e+05 41.14257 44.17811 1.00000 None parabolic box sum 210 369 7.87540 3.47835 16PheH 13ValHa 1.66732e+05 1.30568e+06 85.90228 45.77097 1.00000 None parabolic box sum 211 371 7.47796 3.89848 11LysH 7ArgHa 9.16285e+04 7.07358e+05 33.34531 181.89692 1.00000 None parabolic box sum 212 372 7.91722 3.48019 17AsnH 13ValHa 1.24863e+05 8.64850e+05 92.50175 41.37037 1.00000 None parabolic box sum 213 373 8.20115 7.81048 9IleH 10ArgH 1.98004e+05 1.35843e+06 24.49541 44.20298 1.00000 None parabolic box sum 214 374 8.36583 7.82140 6AsnH 7ArgH 1.14339e+05 8.24482e+05 29.12886 43.66087 1.00000 None parabolic box sum 215 375 8.08359 7.81953 8IleH 7ArgH 1.47824e+05 1.18577e+06 52.33695 44.90155 1.00000 None parabolic box sum 216 376 8.20152 8.08522 9IleH 8IleH 1.86938e+05 1.30625e+06 25.42161 163.26547 1.00000 None parabolic box sum 217 377 7.81882 7.49835 15LeuH 14LysH 3.50104e+05 2.59723e+06 29.51315 45.66218 1.00000 None parabolic box sum 218 378 7.82295 4.22924 7ArgH 6AsnHa 1.41899e+05 1.12002e+06 34.84054 71.82732 1.00000 None parabolic box sum 219 379 7.80542 3.44032 10ArgH 9IleHa 1.41420e+05 1.12098e+06 33.28873 80.08595 1.00000 None parabolic box sum 220 380 7.82044 3.50573 15LeuH 12ValHa 2.99864e+05 2.14290e+06 26.72221 53.48285 1.00000 None parabolic box sum 221 382 1.79266 3.89658 7ArgHb* 7ArgHa 4.76247e+05 4.05359e+06 76.92678 88.96063 1.00000 None parabolic box sum 222 383 3.89223 1.79357 7ArgHa 7ArgHb* 6.42810e+05 4.83299e+06 57.26377 76.74726 1.00000 None parabolic box sum 223 384 8.11951 8.30129 12ValH 13ValH 2.03861e+05 1.52300e+06 33.34146 45.20352 1.00000 None parabolic box sum 224 385 8.08468 8.20152 8IleH 9IleH 1.62252e+05 1.33835e+06 128.40296 141.76177 1.00000 None parabolic box sum 225 386 7.82070 8.36586 7ArgH 6AsnH 1.20422e+05 8.98636e+05 26.81511 232.34421 1.00000 None parabolic box sum 226 387 7.81867 8.30145 15LeuH 13ValH 1.22299e+05 8.85503e+05 29.04609 231.64587 1.00000 None parabolic box sum 227 388 7.80747 8.20154 10ArgH 9IleH 2.03917e+05 1.48798e+06 28.39789 52.44732 1.00000 None parabolic box sum 228 389 7.81944 8.08475 7ArgH 8IleH 2.00235e+05 1.52101e+06 30.80931 59.59465 1.00000 None parabolic box sum 229 390 7.50272 8.30098 14LysH 13ValH 2.81648e+05 1.85401e+06 24.80345 41.62062 1.00000 None parabolic box sum 230 392 7.47712 8.11796 11LysH 12ValH 2.92916e+05 2.01321e+06 25.96132 43.92774 1.00000 None parabolic box sum 231 393 7.50168 7.82061 14LysH 15LeuH 3.50484e+05 2.51028e+06 37.35861 45.73238 1.00000 None parabolic box sum 232 394 8.36270 3.08308 6AsnH 5PheHb* 3.09306e+05 2.33414e+06 92.41304 41.69164 1.00000 None parabolic box sum 233 395 8.07502 3.08547 8IleH 7ArgHd* 1.02537e+05 7.53984e+05 57.06912 44.27109 1.00000 None parabolic box sum 234 396 7.92014 3.11407 17AsnH 16PheHbb 2.75934e+05 1.89686e+06 77.85531 39.85235 1.00000 None parabolic box sum 235 397 7.82009 3.08718 7ArgH 7ArgHd* 2.60886e+05 1.98290e+06 82.75430 50.41056 1.00000 None parabolic box sum 236 398 7.81823 4.10065 7ArgH 5PheHa 5.98170e+04 4.73760e+05 36.95325 312.08750 1.00000 None parabolic box sum 237 399 7.47715 3.44225 11LysH 9IleHa 1.06496e+05 9.17171e+05 43.29602 85.12027 1.00000 None parabolic box sum 238 400 7.91828 2.87647 17AsnH 16PheHba 2.77798e+05 1.99666e+06 61.57113 42.32116 1.00000 None parabolic box sum 239 401 8.30146 2.14430 13ValH 12ValHb 2.50336e+05 1.69946e+06 22.40669 44.16137 1.00000 None parabolic box sum 240 402 8.20261 1.90702 9IleH 8IleHb 2.50366e+05 1.78167e+06 25.72651 53.15600 1.00000 None parabolic box sum 241 403 7.91111 1.85069 17AsnH 14LysHb3 9.26935e+04 7.50504e+05 113.84836 116.16257 1.00000 None parabolic box sum 242 404 7.50391 2.03359 14LysH 13ValHb 3.03610e+05 2.13260e+06 26.98461 45.87001 1.00000 None parabolic box sum 243 405 8.20112 0.92807 9IleH 12ValHgb* 3.35862e+05 2.30823e+06 26.16143 59.39635 1.00000 None parabolic box sum 244 406 3.89814 3.09032 7ArgHa 7ArgHd* 2.70407e+05 2.02588e+06 29.18532 45.58779 1.00000 None parabolic box sum 245 407 3.09038 3.89840 7ArgHd* 7ArgHa 3.72472e+05 2.67580e+06 31.25053 86.77497 1.00000 None parabolic box sum 246 408 1.51240 3.09272 7ArgHg2 7ArgHd* 4.57074e+05 3.73946e+06 77.48045 40.76037 1.00000 None parabolic box sum 247 409 1.79266 3.08720 7ArgHb* 7ArgHd* 6.26262e+05 5.30895e+06 82.65628 45.93231 1.00000 None parabolic box sum 248 411 3.09112 1.51930 7ArgHd* 7ArgHg* 7.05508e+05 5.24698e+06 27.97693 76.57291 1.00000 None parabolic box sum 249 412 3.08717 1.79339 7ArgHd* 7ArgHb* 9.42584e+05 7.21581e+06 33.37907 78.39266 1.00000 None parabolic box sum 250 414 8.20463 1.59683 9IleH 14LysHd2 6.20620e+04 4.34386e+05 261.97301 79.98971 1.00000 None parabolic box sum 251 416 8.30317 0.93699 13ValH 13ValHgb* 8.99179e+05 5.91922e+06 22.56676 42.48574 1.00000 None parabolic box sum 252 417 7.50230 0.93811 14LysH 13ValHgb* 3.75370e+05 2.65048e+06 36.90808 81.90013 1.00000 None parabolic box sum 253 418 7.47821 0.93476 11LysH 13ValHgb* 2.99726e+05 2.30287e+06 41.34956 74.27799 1.00000 None parabolic box sum 254 420 7.50294 0.86174 14LysH 12ValHga* 3.36234e+05 2.33159e+06 29.22444 84.97521 1.00000 None parabolic box sum 255 423 7.81980 2.69445 7ArgH 6AsnHba 1.77195e+05 1.28250e+06 29.79347 100.40686 1.00000 None parabolic box sum 256 424 7.81925 0.93334 15LeuH 12ValHgb* 2.59848e+05 1.92083e+06 33.25427 92.92559 1.00000 None parabolic box sum 257 425 7.82108 0.85390 15LeuH 12ValHga* 2.30672e+05 1.70481e+06 32.09454 97.49544 1.00000 None parabolic box sum 258 426 7.47871 1.59827 11LysH 14LysHd2 2.12740e+05 1.66140e+06 40.01870 61.53505 1.00000 None parabolic box sum 259 427 7.47884 1.76161 11LysH 9IleHb 4.17224e+05 3.05484e+06 31.81421 159.57958 1.00000 None parabolic box sum 260 429 7.92186 0.93752 17AsnH 13ValHgb* 8.04775e+04 5.39690e+05 106.77765 90.15737 1.00000 None parabolic box sum 261 430 7.91945 0.85921 17AsnH 13ValHga* 1.31471e+05 9.31349e+05 95.57069 43.59740 1.00000 None parabolic box sum 262 431 7.87096 0.93388 16PheH 12ValHgb* 1.01610e+05 7.91270e+05 98.24906 90.23502 1.00000 None parabolic box sum 263 432 7.87446 0.85295 16PheH 12ValHga* 1.23940e+05 9.81193e+05 93.82935 84.07323 1.00000 None parabolic box sum 264 433 7.50320 1.32533 14LysH 15LeuHg 1.28586e+05 9.26578e+05 32.64868 220.38097 1.00000 None parabolic box sum 265 434 8.07679 1.73791 8IleH 10ArgHb3 2.71118e+05 2.12807e+06 42.57821 163.19166 1.00000 None parabolic box sum 266 436 7.87077 1.31725 16PheH 15LeuHg 1.90902e+05 1.47466e+06 72.35515 44.93130 1.00000 None parabolic box sum 267 437 7.47776 3.08443 11LysH 5PheHb* 9.16400e+04 6.50622e+05 29.03631 45.76958 1.00000 None parabolic box sum 268 438 8.36604 2.69057 6AsnH 6AsnHba 2.28012e+05 1.69922e+06 30.04132 94.96387 1.00000 None parabolic box sum 269 442 7.50232 2.86843 14LysH 16PheHba 6.69915e+04 4.22200e+05 26.58577 48.46155 1.00000 None parabolic box sum 270 443 7.47773 2.77377 11LysH 6AsnHbb 1.37198e+05 9.23958e+05 26.99625 87.63557 1.00000 None parabolic box sum 271 446 7.42614 2.73352 17AsnHd2b 17AsnHbb 1.98281e+05 1.15350e+06 15.10279 69.39989 1.00000 None parabolic box sum 272 447 7.42508 2.69538 17AsnHd2b 17AsnHba 2.07526e+05 1.28415e+06 17.42225 67.84143 1.00000 None parabolic box sum 273 448 7.42764 3.47950 17AsnHd2b 13ValHa 6.10270e+04 3.91064e+05 78.57149 48.64241 1.00000 None parabolic box sum 274 449 7.42393 0.86068 17AsnHd2b 13ValHga* 2.31222e+05 1.35882e+06 18.13564 40.08994 1.00000 None parabolic box sum 275 450 3.80429 2.03599 10ArgHa 13ValHb 3.13633e+05 2.16530e+06 22.98690 43.25335 1.00000 None parabolic box sum 276 451 3.80444 2.14509 10ArgHa 12ValHb 4.78345e+04 3.66871e+05 25.60019 554.61099 1.00000 None parabolic box sum 277 452 2.14739 3.80146 12ValHb 10ArgHa 4.69760e+04 3.46907e+05 132.51370 50.13299 1.00000 None parabolic box sum 278 453 2.03412 3.80502 13ValHb 10ArgHa 2.35974e+05 1.82698e+06 36.99260 39.27351 1.00000 None parabolic box sum 279 454 4.22604 1.76382 6AsnHa 7ArgHba 9.92920e+04 6.97281e+05 22.89517 45.15308 1.00000 None parabolic box sum 280 455 4.22471 0.56388 6AsnHa 9IleHd1* 7.85820e+04 5.48621e+05 23.37387 34.60835 1.00000 None parabolic box sum 281 458 0.93591 3.99896 13ValHgb* 14LysHa 3.02116e+05 2.08947e+06 20.78759 48.88743 1.00000 None parabolic box sum 282 459 0.56406 4.22544 9IleHd1* 6AsnHa 3.22428e+05 2.19433e+06 22.87654 37.68436 1.00000 None parabolic box sum 283 460 1.34879 4.22414 9IleHg1b 6AsnHa 7.60625e+04 6.22408e+05 42.26947 50.35430 1.00000 None parabolic box sum 284 464 3.80368 1.37119 10ArgHa 14LysHga 6.61390e+04 4.30504e+05 19.19223 535.35293 1.00000 None parabolic box sum 285 465 1.37861 3.80327 14LysHga 10ArgHa 5.67045e+04 3.64370e+05 60.52712 45.76911 1.00000 None parabolic box sum 286 466 0.56135 2.14470 9IleHd1* 12ValHb 1.02294e+05 6.61402e+05 22.51752 55.16173 1.00000 None parabolic box sum 287 467 2.14385 0.56138 12ValHb 9IleHd1* 4.19945e+04 3.22555e+05 41.62360 39.46599 1.00000 None parabolic box sum 288 468 3.99513 2.03540 14LysHa 13ValHb 1.21746e+05 9.11668e+05 27.49916 474.44646 1.00000 None parabolic box sum 289 469 2.01848 3.99515 2MetHb* 4LeuHa 1.17875e+05 9.31028e+05 469.97983 41.92736 1.00000 None parabolic box sum 290 472 2.69760 3.89104 6AsnHba 7ArgHa 1.26362e+05 9.35838e+05 32.28523 140.21737 1.00000 None parabolic box sum 291 473 3.89361 2.68908 7ArgHa 6AsnHba 9.41345e+04 7.11906e+05 30.55064 105.45652 1.00000 None parabolic box sum 292 474 2.87930 3.47173 16PheHba 13ValHa 1.78400e+05 1.32936e+06 34.56697 41.49078 1.00000 None parabolic box sum 293 475 3.10480 3.47184 16PheHbb 13ValHa 2.14974e+05 1.59792e+06 33.65334 50.83923 1.00000 None parabolic box sum 294 476 3.47514 3.10588 13ValHa 16PheHbb 2.16507e+05 1.78160e+06 28.36064 53.32849 1.00000 None parabolic box sum 295 477 7.82039 2.77204 7ArgH 6AsnHbb 1.68222e+05 1.23567e+06 27.14689 104.02219 1.00000 None parabolic box sum 296 478 8.30262 1.85214 13ValH 14LysHb* 1.51182e+05 1.04570e+06 23.19622 116.68609 1.00000 None parabolic box sum 297 482 8.20162 0.72328 9IleH 9IleHg2* 5.71606e+05 3.79870e+06 23.26304 40.12434 1.00000 None parabolic box sum 298 485 3.08445 4.28465 5PheHb2 2MetHa 3.05584e+05 2.25391e+06 28.49149 158.33449 1.00000 None parabolic box sum 299 486 4.28635 3.07975 2MetHa 5PheHb2 6.60585e+04 4.61322e+05 23.48097 43.05250 1.00000 None parabolic box sum 300 487 0.72332 3.08385 4Leu(Hd1*/Hd2*) 5PheHb* 2.83262e+05 2.17408e+06 43.14026 47.25179 1.00000 None parabolic box sum 301 488 3.08736 0.72723 7ArgHd2 8IleHg2* 2.90678e+05 2.26801e+06 32.87056 118.31475 1.00000 None parabolic box sum 302 490 2.14365 0.73061 12ValHb 8IleHg2* 1.86434e+05 1.49905e+06 41.48064 44.00283 1.00000 None parabolic box sum 303 491 2.02479 0.72659 13ValHb 9IleHg2* 1.53290e+05 1.25852e+06 525.19748 181.75697 1.00000 None parabolic box sum 304 492 0.72659 2.02429 9IleHg2* 13ValHb 2.34612e+05 1.74830e+06 29.89778 508.24397 1.00000 None parabolic box sum 305 493 0.72707 2.14633 8IleHg2* 12ValHb 3.03023e+05 2.01646e+06 25.33430 48.25652 1.00000 None parabolic box sum 306 494 7.09001 4.10370 5PheHd* 5PheHa 5.44194e+05 3.72286e+06 20.82787 45.58361 1.00000 None parabolic box sum 307 496 7.08992 3.08829 5PheHd* 5PheHb* 6.71544e+05 4.66027e+06 20.42530 46.19871 1.00000 None parabolic box sum 308 498 7.06084 3.08842 5PheHe* 5PheHb* 2.58170e+05 1.87558e+06 43.39125 41.99059 1.00000 None parabolic box sum 309 505 0.56296 3.08737 9IleHd1* 5PheHb* 1.61075e+05 1.13419e+06 23.75431 43.63041 1.00000 None parabolic box sum 310 507 1.32399 4.17083 15LeuHg 16PheHa 6.70755e+04 4.80834e+05 27.72594 81.63977 1.00000 None parabolic box sum 311 508 1.90081 4.10477 8IleHb 5PheHa 1.94664e+05 1.50317e+06 47.24134 45.88023 1.00000 None parabolic box sum 312 509 4.10500 1.90427 5PheHa 8IleHb 1.34213e+05 9.50220e+05 28.23956 48.82606 1.00000 None parabolic box sum 313 510 3.09180 3.97612 7ArgHd2 4LeuHa 2.79188e+05 2.05570e+06 27.65469 100.74440 1.00000 None parabolic box sum 314 511 3.97748 3.09181 4LeuHa 7ArgHd* 1.69012e+05 1.23079e+06 35.57745 42.40345 1.00000 None parabolic box sum 315 513 2.02143 3.08795 2MetHb3 5PheHb* 1.52851e+05 1.16568e+06 391.90706 45.95881 1.00000 None parabolic box sum 316 514 3.07960 2.02581 10ArgHdb 13ValHb 1.55976e+05 1.20600e+06 33.84007 405.93041 1.00000 None parabolic box sum 317 517 0.56343 1.90254 9IleHd1* 8IleHb 1.27981e+05 9.05846e+05 27.30871 179.82610 1.00000 None parabolic box sum 318 518 1.90165 0.56278 8IleHb 9IleHd1* 6.52290e+04 5.66796e+05 155.93180 44.32410 1.00000 None parabolic box sum 319 521 2.77362 1.48403 14LysHea 14LysHgb 9.73050e+04 8.10368e+05 35.56535 406.48647 1.00000 None parabolic box sum 320 522 2.76929 3.89429 6AsnHbb 7ArgHa 1.18342e+05 9.77422e+05 34.95300 142.56297 1.00000 None parabolic box sum 321 523 3.89387 2.77284 7ArgHa 6AsnHbb 9.09290e+04 7.00962e+05 49.69025 107.32602 1.00000 None parabolic box sum 322 524 0.94041 3.80298 13ValHgb* 10ArgHa 5.11519e+05 3.11906e+06 18.50864 36.95302 1.00000 None parabolic box sum 323 525 0.86583 3.80341 13ValHga* 10ArgHa 2.92347e+05 1.87306e+06 21.92892 37.65786 1.00000 None parabolic box sum 324 526 3.80413 0.94089 10ArgHa 13ValHgb* 4.34415e+05 2.96698e+06 23.32684 42.99066 1.00000 None parabolic box sum 325 527 3.80301 0.86475 10ArgHa 13ValHga* 2.76900e+05 1.86949e+06 23.12288 92.29282 1.00000 None parabolic box sum 326 528 1.34655 0.90689 9IleHg1b 9IleHg1a 5.92242e+05 4.80000e+06 43.33444 57.46594 1.00000 None parabolic box sum 327 529 1.75817 0.90483 9IleHb 9IleHg1a 4.88684e+05 4.18380e+06 59.53386 94.99083 1.00000 None parabolic box sum 328 530 8.30201 0.86196 13ValH 13ValHga* 5.47968e+05 3.77722e+06 22.99575 91.82137 1.00000 None parabolic box sum 329 531 8.20189 0.56469 9IleH 9IleHd1* 2.03776e+05 1.34761e+06 22.52904 38.61237 1.00000 None parabolic box sum 330 532 8.20011 1.34993 9IleH 9IleHg1b 2.37919e+05 1.58117e+06 22.63347 46.97190 1.00000 None parabolic box sum 331 533 8.20136 0.89644 9IleH 9IleHg1a 2.86370e+05 1.98395e+06 24.28703 67.85119 1.00000 None parabolic box sum 332 537 7.81858 1.51204 7ArgH 7ArgHg* 2.12578e+05 1.63231e+06 30.47241 327.91760 1.00000 None parabolic box sum 333 538 7.80391 3.04004 10ArgH 10ArgHda 1.06262e+05 9.20814e+05 34.59002 75.69139 1.00000 None parabolic box sum 334 539 7.80601 3.08726 10ArgH 10ArgHdb 2.33670e+05 1.93269e+06 85.62161 48.99437 1.00000 None parabolic box sum 335 543 8.36720 8.07198 6AsnH 8IleH 4.43210e+04 3.48543e+05 58.83421 65.74085 1.00000 None parabolic box sum 336 544 8.07051 8.36803 8IleH 6AsnH 3.57970e+04 3.19481e+05 68.77689 397.63051 1.00000 None parabolic box sum 337 546 7.92243 7.42604 17AsnH 17AsnHd2b 6.77915e+04 4.09234e+05 18.02295 85.58474 1.00000 None parabolic box sum 338 548 7.47416 8.19909 11LysH 9IleH 8.17280e+04 5.90767e+05 27.03071 211.42504 1.00000 None parabolic box sum 339 549 7.42448 7.91378 17AsnHd2b 17AsnH 8.33520e+04 4.88044e+05 17.30490 50.13032 1.00000 None parabolic box sum 340 554 8.02486 4.09997 4LeuH 3GlyHa2 4.26015e+04 3.46468e+05 82.79202 44.91642 1.00000 None parabolic box sum 341 558 8.28069 1.59019 5PheH 4LeuHg 1.59009e+05 1.34177e+06 50.47536 49.40909 1.00000 None parabolic box sum 342 562 7.87543 1.62498 16PheH 14LysHd* 1.31594e+05 1.04157e+06 84.29470 51.57615 1.00000 None parabolic box sum 343 567 8.20722 3.08267 9IleH 10ArgHd* 9.43110e+04 7.57202e+05 151.49964 42.87025 1.00000 None parabolic box sum 344 572 8.06769 1.51355 8IleH 7ArgHg* 7.85110e+04 6.42298e+05 86.40264 343.54313 1.00000 None parabolic box sum 345 574 7.86520 2.03415 16PheH 13ValHb 3.91410e+04 3.33776e+05 82.26745 491.56211 1.00000 None parabolic box sum 346 575 7.82109 3.99522 15LeuH 14LysHa 4.17910e+05 3.06726e+06 25.92523 93.35752 1.00000 None parabolic box sum 347 576 8.30034 3.99476 13ValH 11LysHa 1.33467e+05 9.67682e+05 36.52612 43.28032 1.00000 None parabolic box sum 348 579 7.81985 4.00544 15LeuH 11LysHa 3.32108e+05 2.44215e+06 26.05421 102.10108 1.00000 None parabolic box sum ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 13.0171 ppm . . . 4.718 . . 30717 1 2 . . H 1 H . . 13.000 ppm . . . 4.718 . . 30717 1 stop_ save_