data_30509 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30509 _Entry.Title ; HS02 - Intragenic antimicrobial peptides derived from the protein unconventional myosin 1h ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-30 _Entry.Accession_date 2018-08-30 _Entry.Last_release_date 2018-09-14 _Entry.Original_release_date 2018-09-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30509 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Santos M. A. . . 30509 2 G. Brand G. D. . . 30509 3 A. Oliveira A. L. . . 30509 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30509 'migration of fibroblasts' . 30509 'pro-inflammatory mediators' . 30509 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30509 spectral_peak_list 1 30509 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 120 30509 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 . . 2019-08-06 . original BMRB . 30509 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MBM . 30509 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30509 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; A surrogate innate immune system for the human skin composed by intragenic antimicrobial peptides ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 M. Ramada M. H.S. . . 30509 1 2 J. Manickchand J. R. . . 30509 1 3 R. Correa R. . . . 30509 1 4 D. Ribeiro D. J.S. . . 30509 1 5 M. Santos M. A. . . 30509 1 6 A. Vasconcelos A. G. . . 30509 1 7 M. Prates M. V. . . 30509 1 8 A. Murad A. M. . . 30509 1 9 J. Filho J. L.C. . . 30509 1 10 J. Leite J. R.S.A. . . 30509 1 11 K. Magalhaes K. G. . . 30509 1 12 A. Oliveira A. L. . . 30509 1 13 C. 'Bloch Jr.' C. . . . 30509 1 14 G. Brand G. D. . . 30509 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30509 _Assembly.ID 1 _Assembly.Name 'Unconventional myosin-Ih peptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30509 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30509 _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 ; KWAVRIIRKFIKGFIS ; _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 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 751-766' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1967.469 _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 Myosin-1H na 30509 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 . LYS . 30509 1 2 . TRP . 30509 1 3 . ALA . 30509 1 4 . VAL . 30509 1 5 . ARG . 30509 1 6 . ILE . 30509 1 7 . ILE . 30509 1 8 . ARG . 30509 1 9 . LYS . 30509 1 10 . PHE . 30509 1 11 . ILE . 30509 1 12 . LYS . 30509 1 13 . GLY . 30509 1 14 . PHE . 30509 1 15 . ILE . 30509 1 16 . SER . 30509 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 . LYS 1 1 30509 1 . TRP 2 2 30509 1 . ALA 3 3 30509 1 . VAL 4 4 30509 1 . ARG 5 5 30509 1 . ILE 6 6 30509 1 . ILE 7 7 30509 1 . ARG 8 8 30509 1 . LYS 9 9 30509 1 . PHE 10 10 30509 1 . ILE 11 11 30509 1 . LYS 12 12 30509 1 . GLY 13 13 30509 1 . PHE 14 14 30509 1 . ILE 15 15 30509 1 . SER 16 16 30509 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 30509 _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 . . . . . . . . . . . . . 30509 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 30509 _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' . . . . . . . . . . . . . . . . 30509 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30509 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 uM peptide, 50 uM 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 . . 2 . . uM 0.2 . . . 30509 1 2 Dodecylphosphorylcholine-d38 D-98% . . . . . . 50 . . uM 0.2 . . . 30509 1 3 PBS 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 30509 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 30509 _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 30509 1 pH 7.4 0.05 pH 30509 1 pressure 1 0.01 atm 30509 1 temperature 298 0.2 K 30509 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30509 _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 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30509 1 "Linge, O'Donoghue and Nilges" . . 30509 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30509 1 . 'structure calculation' 30509 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30509 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30509 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30509 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30509 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30509 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30509 3 . 'peak picking' 30509 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 30509 _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 30509 _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 . . . 30509 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 30509 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30509 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30509 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 30509 _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 protons . . . . ppm 0.00 internal direct 1.0 . . . . . 30509 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 30509 _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' . . . 30509 1 2 '2D 1H-1H TOCSY' . . . 30509 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 TRP H H 1 7.805 0.000 . 1 . . . . A 2 TRP H . 30509 1 2 . 1 1 2 2 TRP HA H 1 4.640 0.002 . 1 . . . . A 2 TRP HA . 30509 1 3 . 1 1 2 2 TRP HD1 H 1 7.310 0.000 . 1 . . . . A 2 TRP HD1 . 30509 1 4 . 1 1 2 2 TRP HE1 H 1 10.615 0.001 . 1 . . . . A 2 TRP HE1 . 30509 1 5 . 1 1 2 2 TRP HZ2 H 1 7.349 0.001 . 1 . . . . A 2 TRP HZ2 . 30509 1 6 . 1 1 2 2 TRP HZ3 H 1 6.815 0.000 . 1 . . . . A 2 TRP HZ3 . 30509 1 7 . 1 1 2 2 TRP HH2 H 1 6.925 0.000 . 1 . . . . A 2 TRP HH2 . 30509 1 8 . 1 1 3 3 ALA H H 1 8.350 0.002 . 1 . . . . A 3 ALA H . 30509 1 9 . 1 1 3 3 ALA HA H 1 3.753 0.004 . 1 . . . . A 3 ALA HA . 30509 1 10 . 1 1 3 3 ALA HB1 H 1 1.069 0.008 . 1 . . . . A 3 ALA HB1 . 30509 1 11 . 1 1 3 3 ALA HB2 H 1 1.069 0.008 . 1 . . . . A 3 ALA HB2 . 30509 1 12 . 1 1 3 3 ALA HB3 H 1 1.069 0.008 . 1 . . . . A 3 ALA HB3 . 30509 1 13 . 1 1 4 4 VAL H H 1 7.920 0.002 . 1 . . . . A 4 VAL H . 30509 1 14 . 1 1 4 4 VAL HA H 1 3.412 0.002 . 1 . . . . A 4 VAL HA . 30509 1 15 . 1 1 4 4 VAL HB H 1 1.972 0.001 . 1 . . . . A 4 VAL HB . 30509 1 16 . 1 1 4 4 VAL HG11 H 1 0.910 0.002 . 2 . . . . A 4 VAL HG11 . 30509 1 17 . 1 1 4 4 VAL HG12 H 1 0.910 0.002 . 2 . . . . A 4 VAL HG12 . 30509 1 18 . 1 1 4 4 VAL HG13 H 1 0.910 0.002 . 2 . . . . A 4 VAL HG13 . 30509 1 19 . 1 1 4 4 VAL HG21 H 1 0.842 0.001 . 2 . . . . A 4 VAL HG21 . 30509 1 20 . 1 1 4 4 VAL HG22 H 1 0.842 0.001 . 2 . . . . A 4 VAL HG22 . 30509 1 21 . 1 1 4 4 VAL HG23 H 1 0.842 0.001 . 2 . . . . A 4 VAL HG23 . 30509 1 22 . 1 1 5 5 ARG H H 1 7.876 0.002 . 1 . . . . A 5 ARG H . 30509 1 23 . 1 1 5 5 ARG HA H 1 3.857 0.002 . 1 . . . . A 5 ARG HA . 30509 1 24 . 1 1 5 5 ARG HB2 H 1 1.801 0.001 . 1 . . . . A 5 ARG HB2 . 30509 1 25 . 1 1 5 5 ARG HB3 H 1 1.802 0.001 . 1 . . . . A 5 ARG HB3 . 30509 1 26 . 1 1 5 5 ARG HG2 H 1 1.608 0.002 . 1 . . . . A 5 ARG HG2 . 30509 1 27 . 1 1 5 5 ARG HG3 H 1 1.608 0.002 . 1 . . . . A 5 ARG HG3 . 30509 1 28 . 1 1 5 5 ARG HD2 H 1 3.039 0.004 . 1 . . . . A 5 ARG HD2 . 30509 1 29 . 1 1 5 5 ARG HD3 H 1 3.039 0.004 . 1 . . . . A 5 ARG HD3 . 30509 1 30 . 1 1 6 6 ILE H H 1 7.582 0.005 . 1 . . . . A 6 ILE H . 30509 1 31 . 1 1 6 6 ILE HA H 1 3.692 0.006 . 1 . . . . A 6 ILE HA . 30509 1 32 . 1 1 6 6 ILE HB H 1 1.808 0.002 . 1 . . . . A 6 ILE HB . 30509 1 33 . 1 1 6 6 ILE HG12 H 1 1.348 0.002 . 1 . . . . A 6 ILE HG12 . 30509 1 34 . 1 1 6 6 ILE HG13 H 1 1.348 0.002 . 1 . . . . A 6 ILE HG13 . 30509 1 35 . 1 1 6 6 ILE HG21 H 1 0.736 0.002 . 1 . . . . A 6 ILE HG21 . 30509 1 36 . 1 1 6 6 ILE HG22 H 1 0.736 0.002 . 1 . . . . A 6 ILE HG22 . 30509 1 37 . 1 1 6 6 ILE HG23 H 1 0.736 0.002 . 1 . . . . A 6 ILE HG23 . 30509 1 38 . 1 1 6 6 ILE HD11 H 1 0.663 0.003 . 1 . . . . A 6 ILE HD11 . 30509 1 39 . 1 1 6 6 ILE HD12 H 1 0.663 0.003 . 1 . . . . A 6 ILE HD12 . 30509 1 40 . 1 1 6 6 ILE HD13 H 1 0.663 0.003 . 1 . . . . A 6 ILE HD13 . 30509 1 41 . 1 1 7 7 ILE H H 1 7.888 0.003 . 1 . . . . A 7 ILE H . 30509 1 42 . 1 1 7 7 ILE HA H 1 3.571 0.007 . 1 . . . . A 7 ILE HA . 30509 1 43 . 1 1 7 7 ILE HB H 1 1.816 0.002 . 1 . . . . A 7 ILE HB . 30509 1 44 . 1 1 7 7 ILE HG12 H 1 1.140 0.002 . 1 . . . . A 7 ILE HG12 . 30509 1 45 . 1 1 7 7 ILE HG13 H 1 1.140 0.002 . 1 . . . . A 7 ILE HG13 . 30509 1 46 . 1 1 7 7 ILE HG21 H 1 0.810 0.004 . 1 . . . . A 7 ILE HG21 . 30509 1 47 . 1 1 7 7 ILE HG22 H 1 0.810 0.004 . 1 . . . . A 7 ILE HG22 . 30509 1 48 . 1 1 7 7 ILE HG23 H 1 0.810 0.004 . 1 . . . . A 7 ILE HG23 . 30509 1 49 . 1 1 7 7 ILE HD11 H 1 0.677 0.002 . 1 . . . . A 7 ILE HD11 . 30509 1 50 . 1 1 7 7 ILE HD12 H 1 0.677 0.002 . 1 . . . . A 7 ILE HD12 . 30509 1 51 . 1 1 7 7 ILE HD13 H 1 0.677 0.002 . 1 . . . . A 7 ILE HD13 . 30509 1 52 . 1 1 8 8 ARG H H 1 8.453 0.003 . 1 . . . . A 8 ARG H . 30509 1 53 . 1 1 8 8 ARG HA H 1 3.737 0.004 . 1 . . . . A 8 ARG HA . 30509 1 54 . 1 1 8 8 ARG HB2 H 1 1.795 0.002 . 1 . . . . A 8 ARG HB2 . 30509 1 55 . 1 1 8 8 ARG HB3 H 1 1.795 0.002 . 1 . . . . A 8 ARG HB3 . 30509 1 56 . 1 1 8 8 ARG HG2 H 1 1.639 0.003 . 2 . . . . A 8 ARG HG2 . 30509 1 57 . 1 1 8 8 ARG HG3 H 1 1.456 0.002 . 2 . . . . A 8 ARG HG3 . 30509 1 58 . 1 1 8 8 ARG HD2 H 1 3.051 0.001 . 1 . . . . A 8 ARG HD2 . 30509 1 59 . 1 1 8 8 ARG HD3 H 1 3.051 0.001 . 1 . . . . A 8 ARG HD3 . 30509 1 60 . 1 1 9 9 LYS H H 1 7.632 0.001 . 1 . . . . A 9 LYS H . 30509 1 61 . 1 1 9 9 LYS HA H 1 3.872 0.003 . 1 . . . . A 9 LYS HA . 30509 1 62 . 1 1 9 9 LYS HB2 H 1 1.822 0.004 . 1 . . . . A 9 LYS HB2 . 30509 1 63 . 1 1 9 9 LYS HB3 H 1 1.822 0.006 . 1 . . . . A 9 LYS HB3 . 30509 1 64 . 1 1 9 9 LYS HG2 H 1 1.402 0.006 . 2 . . . . A 9 LYS HG2 . 30509 1 65 . 1 1 9 9 LYS HG3 H 1 1.268 0.001 . 2 . . . . A 9 LYS HG3 . 30509 1 66 . 1 1 9 9 LYS HD2 H 1 1.534 0.007 . 1 . . . . A 9 LYS HD2 . 30509 1 67 . 1 1 9 9 LYS HD3 H 1 1.534 0.007 . 1 . . . . A 9 LYS HD3 . 30509 1 68 . 1 1 9 9 LYS HE2 H 1 2.800 0.002 . 1 . . . . A 9 LYS HE2 . 30509 1 69 . 1 1 9 9 LYS HE3 H 1 2.800 0.002 . 1 . . . . A 9 LYS HE3 . 30509 1 70 . 1 1 10 10 PHE H H 1 8.077 0.001 . 1 . . . . A 10 PHE H . 30509 1 71 . 1 1 10 10 PHE HA H 1 4.238 0.002 . 1 . . . . A 10 PHE HA . 30509 1 72 . 1 1 10 10 PHE HB2 H 1 3.122 0.001 . 1 . . . . A 10 PHE HB2 . 30509 1 73 . 1 1 10 10 PHE HB3 H 1 3.122 0.001 . 1 . . . . A 10 PHE HB3 . 30509 1 74 . 1 1 10 10 PHE HD1 H 1 7.087 0.002 . 1 . . . . A 10 PHE HD1 . 30509 1 75 . 1 1 10 10 PHE HD2 H 1 7.087 0.002 . 1 . . . . A 10 PHE HD2 . 30509 1 76 . 1 1 11 11 ILE H H 1 8.434 0.002 . 1 . . . . A 11 ILE H . 30509 1 77 . 1 1 11 11 ILE HA H 1 3.560 0.003 . 1 . . . . A 11 ILE HA . 30509 1 78 . 1 1 11 11 ILE HB H 1 1.897 0.001 . 1 . . . . A 11 ILE HB . 30509 1 79 . 1 1 11 11 ILE HG12 H 1 1.236 0.000 . 1 . . . . A 11 ILE HG12 . 30509 1 80 . 1 1 11 11 ILE HG13 H 1 1.236 0.000 . 1 . . . . A 11 ILE HG13 . 30509 1 81 . 1 1 11 11 ILE HG21 H 1 0.832 0.002 . 1 . . . . A 11 ILE HG21 . 30509 1 82 . 1 1 11 11 ILE HG22 H 1 0.832 0.002 . 1 . . . . A 11 ILE HG22 . 30509 1 83 . 1 1 11 11 ILE HG23 H 1 0.832 0.002 . 1 . . . . A 11 ILE HG23 . 30509 1 84 . 1 1 11 11 ILE HD11 H 1 0.743 0.002 . 1 . . . . A 11 ILE HD11 . 30509 1 85 . 1 1 11 11 ILE HD12 H 1 0.743 0.002 . 1 . . . . A 11 ILE HD12 . 30509 1 86 . 1 1 11 11 ILE HD13 H 1 0.743 0.002 . 1 . . . . A 11 ILE HD13 . 30509 1 87 . 1 1 12 12 LYS H H 1 8.165 0.001 . 1 . . . . A 12 LYS H . 30509 1 88 . 1 1 12 12 LYS HA H 1 3.835 0.005 . 1 . . . . A 12 LYS HA . 30509 1 89 . 1 1 12 12 LYS HB2 H 1 1.783 0.004 . 1 . . . . A 12 LYS HB2 . 30509 1 90 . 1 1 12 12 LYS HB3 H 1 1.783 0.004 . 1 . . . . A 12 LYS HB3 . 30509 1 91 . 1 1 12 12 LYS HG2 H 1 1.433 0.002 . 2 . . . . A 12 LYS HG2 . 30509 1 92 . 1 1 12 12 LYS HG3 H 1 1.305 0.003 . 2 . . . . A 12 LYS HG3 . 30509 1 93 . 1 1 12 12 LYS HD2 H 1 1.659 0.000 . 1 . . . . A 12 LYS HD2 . 30509 1 94 . 1 1 12 12 LYS HD3 H 1 1.659 0.000 . 1 . . . . A 12 LYS HD3 . 30509 1 95 . 1 1 12 12 LYS HE2 H 1 2.811 0.002 . 1 . . . . A 12 LYS HE2 . 30509 1 96 . 1 1 12 12 LYS HE3 H 1 2.811 0.001 . 1 . . . . A 12 LYS HE3 . 30509 1 97 . 1 1 13 13 GLY H H 1 7.817 0.006 . 1 . . . . A 13 GLY H . 30509 1 98 . 1 1 13 13 GLY HA2 H 1 3.734 0.000 . 2 . . . . A 13 GLY HA2 . 30509 1 99 . 1 1 13 13 GLY HA3 H 1 3.941 0.000 . 2 . . . . A 13 GLY HA3 . 30509 1 100 . 1 1 14 14 PHE H H 1 7.843 0.002 . 1 . . . . A 14 PHE H . 30509 1 101 . 1 1 14 14 PHE HA H 1 4.227 0.001 . 1 . . . . A 14 PHE HA . 30509 1 102 . 1 1 14 14 PHE HB2 H 1 2.905 0.003 . 2 . . . . A 14 PHE HB2 . 30509 1 103 . 1 1 14 14 PHE HB3 H 1 2.742 0.001 . 2 . . . . A 14 PHE HB3 . 30509 1 104 . 1 1 14 14 PHE HD1 H 1 7.030 0.001 . 1 . . . . A 14 PHE HD1 . 30509 1 105 . 1 1 14 14 PHE HD2 H 1 7.030 0.001 . 1 . . . . A 14 PHE HD2 . 30509 1 106 . 1 1 15 15 ILE H H 1 7.785 0.003 . 1 . . . . A 15 ILE H . 30509 1 107 . 1 1 15 15 ILE HA H 1 3.855 0.002 . 1 . . . . A 15 ILE HA . 30509 1 108 . 1 1 15 15 ILE HB H 1 1.908 0.004 . 1 . . . . A 15 ILE HB . 30509 1 109 . 1 1 15 15 ILE HG12 H 1 1.192 0.004 . 1 . . . . A 15 ILE HG12 . 30509 1 110 . 1 1 15 15 ILE HG13 H 1 1.192 0.004 . 1 . . . . A 15 ILE HG13 . 30509 1 111 . 1 1 15 15 ILE HG21 H 1 0.826 0.003 . 1 . . . . A 15 ILE HG21 . 30509 1 112 . 1 1 15 15 ILE HG22 H 1 0.826 0.003 . 1 . . . . A 15 ILE HG22 . 30509 1 113 . 1 1 15 15 ILE HG23 H 1 0.826 0.003 . 1 . . . . A 15 ILE HG23 . 30509 1 114 . 1 1 15 15 ILE HD11 H 1 0.734 0.002 . 1 . . . . A 15 ILE HD11 . 30509 1 115 . 1 1 15 15 ILE HD12 H 1 0.734 0.002 . 1 . . . . A 15 ILE HD12 . 30509 1 116 . 1 1 15 15 ILE HD13 H 1 0.734 0.002 . 1 . . . . A 15 ILE HD13 . 30509 1 117 . 1 1 16 16 SER H H 1 7.804 0.002 . 1 . . . . A 16 SER H . 30509 1 118 . 1 1 16 16 SER HA H 1 4.181 0.002 . 1 . . . . A 16 SER HA . 30509 1 119 . 1 1 16 16 SER HB2 H 1 3.762 0.007 . 1 . . . . A 16 SER HB2 . 30509 1 120 . 1 1 16 16 SER HB3 H 1 3.762 0.007 . 1 . . . . A 16 SER HB3 . 30509 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 30509 _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.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 2 8.45341 3.73564 8ArgH 8ArgHa 22.31667 156.44383 30.53001 39.14554 1.00000 None parabolic box sum 2 3 8.43420 3.56181 11IleH 11IleHa 21.55582 150.50871 29.48775 37.14668 1.00000 None parabolic box sum 3 4 8.16509 3.83857 12LysH 12LysHa 25.31626 199.95643 18.82909 48.14344 1.00000 None parabolic box sum 4 5 8.07618 4.23934 10PheH 10PheHa 21.10649 146.76856 22.94245 35.46777 1.00000 None parabolic box sum 5 6 7.84359 4.22804 14PheH 14PheHa 33.22316 226.05952 49.51427 36.52010 1.00000 None parabolic box sum 6 7 7.80266 4.18288 16SerH 16SerHa 26.40227 188.36097 21.55449 51.96398 1.00000 None parabolic box sum 7 8 7.87464 3.85615 5ArgH 5ArgHa 11.77790 85.03870 97.28316 38.76495 1.00000 None parabolic box sum 8 9 7.91698 3.41298 4ValH 4ValHa 9.23875 61.70458 54.41188 33.18508 1.00000 None parabolic box sum 9 10 7.80617 3.75514 16SerH 16SerHb* 44.15659 360.57336 26.51948 115.60119 1.00000 None parabolic box sum 10 11 7.78527 3.85549 15IleH 15IleHa 38.58557 281.93155 41.81624 44.38869 1.00000 None parabolic box sum 11 12 7.63191 3.87202 9LysH 9LysHa 25.80755 173.27092 22.90742 36.27411 1.00000 None parabolic box sum 12 13 7.57586 3.69422 6IleH 6IleHa 7.15362 50.50116 78.07850 47.38612 1.00000 None parabolic box sum 13 14 7.88806 3.57778 7IleH 7IleHa 10.15123 74.06952 98.63985 44.74305 1.00000 None parabolic box sum 14 15 7.80527 4.63745 2TrpH 2TrpHa 62.50068 421.66537 23.42624 34.53758 1.00000 None parabolic box sum 15 16 7.84388 2.90772 14PheH 14PheHbb 28.85994 201.18012 21.50238 38.47553 1.00000 None parabolic box sum 16 17 7.84191 2.74272 14PheH 14PheHba 29.13742 206.56761 21.04535 39.36487 1.00000 None parabolic box sum 17 18 7.78689 1.91189 15IleH 15IleHb 27.70636 209.05589 31.69692 42.47025 1.00000 None parabolic box sum 18 19 7.79083 0.82926 15IleH 15IleHg2* 34.77554 240.06004 36.21487 35.25748 1.00000 None parabolic box sum 19 22 8.43309 8.16818 11IleH 12LysH 12.91794 91.67318 22.86540 91.90447 1.00000 None parabolic box sum 20 23 8.43094 8.07807 11IleH 10PheH 12.87937 93.41076 27.88573 91.85760 1.00000 None parabolic box sum 21 24 8.34843 1.05876 3AlaH 3AlaHb* 11.76259 84.70525 68.95555 37.28989 1.00000 None parabolic box sum 22 25 8.35151 3.75501 3AlaH 3AlaHa 5.93586 41.37525 131.43974 41.90731 1.00000 None parabolic box sum 23 26 8.45378 7.88958 8ArgH 7IleH 9.23379 71.38616 22.43814 57.69222 1.00000 None parabolic box sum 24 27 8.45378 7.63521 8ArgH 9LysH 11.87922 86.51797 26.91429 43.00953 1.00000 None parabolic box sum 25 28 8.16464 7.81722 12LysH 13GlyH 12.56074 94.46102 19.68361 48.61391 1.00000 None parabolic box sum 26 29 8.07501 7.63335 10PheH 9LysH 11.69093 81.66418 23.60215 38.31706 1.00000 None parabolic box sum 27 30 8.16297 8.43443 12LysH 11IleH 15.16236 106.17314 18.10534 39.96769 1.00000 None parabolic box sum 28 31 8.07931 8.43443 10PheH 11IleH 12.41810 89.56872 24.46989 40.09391 1.00000 None parabolic box sum 29 32 7.81742 8.16424 13GlyH 12LysH 9.80957 66.03399 33.34558 38.04344 1.00000 None parabolic box sum 30 33 7.63205 8.45316 9LysH 8ArgH 12.84383 90.49015 23.14319 40.50181 1.00000 None parabolic box sum 31 34 7.63322 8.07762 9LysH 10PheH 12.40200 86.37494 23.94882 40.59534 1.00000 None parabolic box sum 32 35 7.88235 8.45299 7IleH 8ArgH 6.86114 46.46351 53.29612 37.53114 1.00000 None parabolic box sum 33 36 7.88463 7.59091 7IleH 6IleH 5.73422 44.63372 42.05298 63.90964 1.00000 None parabolic box sum 34 37 7.57380 7.88567 6IleH 7IleH 4.94535 39.80325 64.09448 66.79118 1.00000 None parabolic box sum 35 38 8.43136 4.23691 11IleH 10PheHa 9.32152 67.61825 21.08403 37.68467 1.00000 None parabolic box sum 36 39 8.45038 3.85984 8ArgH 5ArgHa 11.02739 81.50347 31.76258 41.27342 1.00000 None parabolic box sum 37 40 8.16370 4.23587 12LysH 10PheHa 4.48862 32.18575 104.91145 35.65614 1.00000 None parabolic box sum 38 41 8.07678 3.87022 10PheH 9LysHa 10.02460 68.60749 25.09445 36.23541 1.00000 None parabolic box sum 39 42 8.16326 3.73358 12LysH 8ArgHa 8.98167 65.78521 21.20428 50.18230 1.00000 None parabolic box sum 40 43 8.16499 3.55768 12LysH 11IleHa 10.29009 72.08439 21.02794 35.59679 1.00000 None parabolic box sum 41 44 8.07678 3.57324 10PheH 7IleHa 12.25203 83.23449 24.72618 37.70832 1.00000 None parabolic box sum 42 46 7.91958 3.75398 4ValH 3AlaHa 8.49470 63.30111 126.51785 67.79018 1.00000 None parabolic box sum 43 47 7.87817 3.41282 5ArgH 4ValHa 6.68072 43.38447 73.06849 30.94367 1.00000 None parabolic box sum 44 49 7.63118 3.69292 9LysH 6IleHa 11.90549 87.85757 57.38477 59.01677 1.00000 None parabolic box sum 45 50 7.63317 3.72975 9LysH 8ArgHa 11.32058 92.93686 25.45616 61.26420 1.00000 None parabolic box sum 46 51 10.61586 4.64312 2TrpHe1 2TrpHa 35.43644 235.89769 16.07648 35.45552 1.00000 None parabolic box sum 47 52 10.61564 7.31002 2TrpHe1 2TrpHd1 31.89714 218.49040 16.38934 53.94672 1.00000 None parabolic box sum 48 53 8.07649 3.12124 10PheH 10PheHb* 38.56570 285.20365 22.75225 45.96309 1.00000 None parabolic box sum 49 54 8.43252 3.12444 8ArgH 10PheHb* 20.45399 150.05810 23.26515 46.79653 1.00000 None parabolic box sum 50 55 7.78281 2.90833 15IleH 14PheHbb 16.31228 114.20305 63.37675 37.88464 1.00000 None parabolic box sum 51 56 7.78281 2.73992 15IleH 14PheHba 13.41516 96.44019 63.79359 39.35498 1.00000 None parabolic box sum 52 57 3.12203 4.24077 10PheHb* 10PheHa 41.82573 297.93880 32.62108 36.36442 1.00000 None parabolic box sum 53 58 4.23725 3.12183 10PheHa 10PheHb* 17.15153 124.68386 22.63200 45.99836 1.00000 None parabolic box sum 54 59 2.90181 4.22783 14PheHbb 14PheHa 41.13508 270.17359 26.93815 34.51178 1.00000 None parabolic box sum 55 60 2.74086 4.22635 14PheHba 14PheHa 42.55916 275.72454 24.80141 33.95143 1.00000 None parabolic box sum 56 61 4.22253 2.74147 14PheHa 14PheHba 13.84112 93.62437 17.87151 39.14296 1.00000 None parabolic box sum 57 62 4.22185 2.90715 14PheHa 14PheHbb 14.22512 94.54091 19.65105 38.17407 1.00000 None parabolic box sum 58 63 2.90214 2.74162 14PheHbb 14PheHba 68.11092 517.66758 27.23560 73.73086 1.00000 None parabolic box sum 59 64 2.74145 2.90642 14PheHba 14PheHbb 73.55221 515.93150 25.16161 40.00822 1.00000 None parabolic box sum 60 65 3.76836 4.17885 16SerHb* 16SerHa 69.21111 442.31371 27.19691 31.30362 1.00000 None parabolic box sum 61 66 4.17848 3.76909 16SerHa 16SerHb* 47.71301 350.74973 14.04850 41.88108 1.00000 None parabolic box sum 62 68 1.82339 3.87001 9LysHb* 9LysHa 67.28494 481.96076 65.50006 40.44300 1.00000 None parabolic box sum 63 69 1.53138 3.86844 9LysHd* 9LysHa 22.60781 152.84646 111.02282 38.50047 1.00000 None parabolic box sum 64 70 1.39553 3.86766 9LysHgb 9LysHa 16.96053 117.65829 167.54221 40.71436 1.00000 None parabolic box sum 65 71 1.26592 3.87079 9LysHga 9LysHa 14.84622 102.32113 58.74683 38.55337 1.00000 None parabolic box sum 66 72 3.87868 2.80384 9LysHa 9LysHe* 6.93230 43.57252 21.99583 29.75158 1.00000 None parabolic box sum 67 73 1.83007 2.80197 9LysHb* 9LysHe* 7.29741 37.36168 58.63378 25.15522 1.00000 None parabolic box sum 68 74 1.52984 2.80044 9LysHd* 9LysHe* 62.75147 429.72842 45.82193 33.25217 1.00000 None parabolic box sum 69 75 1.39768 2.80197 9LysHgb 9LysHe* 14.62861 88.91761 45.39381 31.26492 1.00000 None parabolic box sum 70 76 1.26476 2.80273 9LysHga 9LysHe* 21.78727 141.61178 52.30523 31.54230 1.00000 None parabolic box sum 71 77 3.86951 1.82575 9LysHa 9LysHb* 94.51340 771.02235 31.00316 72.33406 1.00000 None parabolic box sum 72 78 2.79806 1.81516 9LysHe* 9LysHb* 16.59417 100.04022 6.26150 37.27011 1.00000 None parabolic box sum 73 79 1.53073 1.82226 9LysHd* 9LysHb* 51.47140 411.68706 110.16271 66.82343 1.00000 None parabolic box sum 74 80 1.39780 1.82226 9LysHgb 9LysHb* 34.71856 272.07908 352.43840 63.47766 1.00000 None parabolic box sum 75 81 1.26875 1.82419 9LysHga 9LysHb* 28.92951 229.01016 443.97222 56.31865 1.00000 None parabolic box sum 76 82 3.87151 1.52676 9LysHa 9LysHd* 29.26803 240.64314 41.30774 130.90617 1.00000 None parabolic box sum 77 83 2.79957 1.53121 9LysHe* 9LysHd* 135.61975 1003.02029 18.18873 47.36892 1.00000 None parabolic box sum 78 84 1.82252 1.53418 9LysHb* 9LysHd* 37.35494 301.80052 83.53921 338.05123 1.00000 None parabolic box sum 79 85 1.26486 1.52906 9LysHga 9LysHd* 96.15187 724.73549 55.70613 46.04437 1.00000 None parabolic box sum 80 86 1.27236 1.40686 9LysHga 9LysHgb 70.97473 539.88129 196.36951 50.92155 1.00000 None parabolic box sum 81 87 1.39926 1.26648 9LysHgb 9LysHga 74.87098 582.41570 157.60600 59.27996 1.00000 None parabolic box sum 82 88 1.52880 1.26719 9LysHd* 9LysHga 95.31998 760.87711 38.62510 53.42615 1.00000 None parabolic box sum 83 89 1.82552 1.26719 9LysHb* 9LysHga 21.36193 160.16219 56.45878 52.31060 1.00000 None parabolic box sum 84 90 2.80046 1.26876 9LysHe* 9LysHga 36.73456 261.68796 19.55691 40.27442 1.00000 None parabolic box sum 85 91 2.79907 1.41282 9LysHe* 9LysHgb 31.92778 192.07821 7.21574 38.11988 1.00000 None parabolic box sum 86 93 3.87415 1.26727 9LysHa 9LysHga 18.68327 139.88128 22.12737 51.99409 1.00000 None parabolic box sum 87 95 1.77936 3.83878 12LysHb* 12LysHa 78.48215 607.21735 57.77410 46.89415 1.00000 None parabolic box sum 88 96 1.65912 3.83960 12LysHd* 12LysHa 8.87911 63.38235 510.29801 34.99515 1.00000 None parabolic box sum 89 97 1.43099 3.84125 12LysHgb 12LysHa 30.37032 228.99834 87.03639 44.38052 1.00000 None parabolic box sum 90 98 1.30745 3.83960 12LysHga 12LysHa 15.65922 124.56666 60.99404 49.11578 1.00000 None parabolic box sum 91 99 3.82869 2.81185 12LysHa 12LysHe* 6.44403 36.73756 22.76955 26.52407 1.00000 None parabolic box sum 92 100 1.77979 2.81185 (12Lys/9Lys)Hb* 12LysHe* 11.07197 61.58948 52.33145 25.11695 1.00000 None parabolic box sum 93 101 1.65821 2.80929 12LysHd* 12LysHe* 5.57754 34.05866 118.53602 26.77565 1.00000 None parabolic box sum 94 102 1.43041 2.80801 12LysHgb 12LysHe* 25.13621 158.70251 35.20056 31.51993 1.00000 None parabolic box sum 95 103 1.30115 2.81313 12LysHga 12LysHe* 20.14372 130.92585 59.23384 31.96890 1.00000 None parabolic box sum 96 104 3.82957 1.78015 12LysHa 12LysHb* 88.41346 650.86946 46.83593 46.22413 1.00000 None parabolic box sum 97 105 2.81208 1.78777 12LysHe* 12LysHb* 13.70253 78.95005 7.40659 32.32928 1.00000 None parabolic box sum 98 106 1.43357 1.78067 12LysHgb 12LysHb* 61.13224 497.37956 312.39268 61.79402 1.00000 None parabolic box sum 99 107 1.30713 1.77920 12LysHga 12LysHb* 33.85273 263.80359 411.74316 54.04671 1.00000 None parabolic box sum 100 108 1.30566 1.43428 12LysHga 12LysHgb 81.36317 623.30202 233.21722 59.74140 1.00000 None parabolic box sum 101 109 1.43210 1.30372 12LysHgb 12LysHga 73.06493 586.09497 133.13385 68.55093 1.00000 None parabolic box sum 102 110 1.78496 1.31108 12LysHb* 12LysHga 28.17106 225.84045 33.68064 407.79383 1.00000 None parabolic box sum 103 111 1.77908 1.43605 12LysHb* 12LysHgb 55.88132 434.03317 64.26384 60.18521 1.00000 None parabolic box sum 104 113 2.81242 1.30106 12LysHe* 12LysHga 25.87290 182.73114 20.50471 43.09984 1.00000 None parabolic box sum 105 114 3.83429 1.44183 12LysHa 12LysHgb 28.21726 224.05337 47.55505 89.04745 1.00000 None parabolic box sum 106 115 3.83017 1.30656 12LysHa 12LysHga 21.22809 154.83932 21.02224 44.56759 1.00000 None parabolic box sum 107 116 3.05125 3.73574 8ArgHd* 8ArgHa 9.58916 61.43552 28.91542 30.52910 1.00000 None parabolic box sum 108 117 1.79854 3.73593 8ArgHb* 8ArgHa 40.50791 328.42451 60.93945 61.01391 1.00000 None parabolic box sum 109 118 1.63935 3.73528 8ArgHgb 8ArgHa 15.49009 104.73002 38.53569 34.63606 1.00000 None parabolic box sum 110 119 1.45566 3.73593 8ArgHga 8ArgHa 15.02802 104.37091 36.96075 37.75305 1.00000 None parabolic box sum 111 120 3.73579 3.05114 8ArgHa 8ArgHd* 13.59512 91.38612 20.22102 37.32515 1.00000 None parabolic box sum 112 121 1.79974 3.04848 8ArgHb* 8ArgHd* 30.76363 226.74985 68.71355 42.76827 1.00000 None parabolic box sum 113 122 1.63803 3.05114 8ArgHgb 8ArgHd* 35.85680 260.25803 48.08504 40.41204 1.00000 None parabolic box sum 114 123 1.45411 3.04670 8ArgHga 8ArgHd* 45.10633 328.46904 35.52165 40.33764 1.00000 None parabolic box sum 115 124 1.63794 1.79488 8ArgHgb 8ArgHb* 50.29620 419.00417 333.75063 262.86079 1.00000 None parabolic box sum 116 125 1.45623 1.79680 8ArgHga 8ArgHb* 55.49516 462.16036 328.78639 66.67248 1.00000 None parabolic box sum 117 126 1.79538 1.63851 8ArgHb* 8ArgHgb 34.68413 301.01689 258.93934 344.11448 1.00000 None parabolic box sum 118 127 1.63589 1.45709 8ArgHgb 8ArgHga 69.11787 591.66705 176.28561 172.01574 1.00000 None parabolic box sum 119 128 1.45447 1.63851 8ArgHga 8ArgHgb 64.74770 548.34762 166.06829 177.51648 1.00000 None parabolic box sum 120 129 1.79978 1.45291 8ArgHb* 8ArgHga 51.17685 413.59011 66.85535 320.42615 1.00000 None parabolic box sum 121 130 3.04965 1.45611 8ArgHd* 8ArgHga 58.13555 424.04177 31.92946 42.05482 1.00000 None parabolic box sum 122 131 3.05114 1.64038 8ArgHd* 8ArgHgb 44.84306 350.34106 29.68440 52.46886 1.00000 None parabolic box sum 123 132 3.05114 1.79319 8ArgHd* 8ArgHb* 45.40499 390.39330 33.91791 70.34724 1.00000 None parabolic box sum 124 133 3.73610 1.79384 8ArgHa 8ArgHb* 63.59032 534.91933 28.29430 74.13468 1.00000 None parabolic box sum 125 134 3.73678 1.63708 8ArgHa 8ArgHgb 21.72340 161.41625 18.94009 50.90220 1.00000 None parabolic box sum 126 135 3.73696 1.45405 8ArgHa 8ArgHga 25.04339 181.80823 21.06007 44.77401 1.00000 None parabolic box sum 127 136 3.75396 1.06302 3AlaHa 3AlaHb* 55.90103 387.57554 28.49245 36.03458 1.00000 None parabolic box sum 128 137 1.06311 3.75811 3AlaHb* 3AlaHa 69.84014 499.01915 16.29270 39.11845 1.00000 None parabolic box sum 129 138 1.96919 3.41309 4ValHb 4ValHa 14.79615 99.46103 32.77797 33.24615 1.00000 None parabolic box sum 130 139 0.91037 3.41434 4ValHgb* 4ValHa 52.40411 388.64488 15.30364 35.86729 1.00000 None parabolic box sum 131 140 0.84130 3.41462 4ValHga* 4ValHa 30.25631 208.70336 14.35670 30.73940 1.00000 None parabolic box sum 132 141 3.41395 1.97225 4ValHa 4ValHb 24.17213 167.02699 21.02998 37.65285 1.00000 None parabolic box sum 133 142 3.41501 0.90899 4ValHa 4ValHgb* 73.71584 499.84677 21.05147 80.69807 1.00000 None parabolic box sum 134 143 3.41501 0.84220 4ValHa 4ValHga* 64.18664 472.61565 21.16581 84.93189 1.00000 None parabolic box sum 135 144 0.91074 1.97205 4ValHgb* 4ValHb 70.48206 510.31589 15.15792 38.85096 1.00000 None parabolic box sum 136 145 0.84191 1.97205 4ValHga* 4ValHb 67.36938 549.11477 15.22240 139.14631 1.00000 None parabolic box sum 137 146 0.84194 0.91167 4ValHga* 4ValHgb* 281.01831 2493.39203 25.31679 138.57994 1.00000 None parabolic box sum 138 147 0.90807 0.84017 4ValHgb* 4ValHga* 272.47516 2300.42104 125.39026 94.29360 1.00000 None parabolic box sum 139 148 1.96443 0.83838 4ValHb 4ValHga* 56.62260 397.22141 145.38304 74.29852 1.00000 None parabolic box sum 140 149 1.96979 0.91345 4ValHb 4ValHgb* 42.74297 294.79185 42.07715 81.78652 1.00000 None parabolic box sum 141 150 3.04195 3.85740 5ArgHd* 5ArgHa 17.07410 111.26670 26.66907 31.96847 1.00000 None parabolic box sum 142 151 1.80062 3.85642 5ArgHb* 5ArgHa 72.52664 561.25792 60.66392 46.23316 1.00000 None parabolic box sum 143 152 1.60684 3.85514 5ArgHg* 5ArgHa 18.74666 129.01922 165.04140 35.57400 1.00000 None parabolic box sum 144 153 3.85590 3.04469 5ArgHa 5ArgHd* 20.40986 138.27812 18.71056 36.04404 1.00000 None parabolic box sum 145 154 1.60804 3.04367 5ArgHg* 5ArgHd* 36.11036 264.90887 47.86325 39.92952 1.00000 None parabolic box sum 146 155 1.60493 1.80029 5ArgHg* 5ArgHb* 44.77423 371.83539 411.60905 73.30382 1.00000 None parabolic box sum 147 156 1.80060 1.60844 5ArgHb* 5ArgHg* 37.79442 317.71214 260.49365 341.11016 1.00000 None parabolic box sum 148 157 3.03530 1.80296 5ArgHd* 5ArgHb* 48.33204 395.83619 32.29741 67.81598 1.00000 None parabolic box sum 149 158 3.03648 1.61079 5ArgHd* 5ArgHg* 55.41248 418.73544 29.29583 47.58653 1.00000 None parabolic box sum 150 159 3.85684 1.80062 5ArgHa 5ArgHb* 105.23680 859.62879 41.17062 64.94154 1.00000 None parabolic box sum 151 160 3.85450 1.60844 5ArgHa 5ArgHg* 23.44177 178.57492 21.90256 159.49446 1.00000 None parabolic box sum 152 161 1.80701 3.69346 6IleHb 6IleHa 30.27344 241.80535 49.78980 69.12935 1.00000 None parabolic box sum 153 162 1.34706 3.68974 6IleHg1* 6IleHa 9.85459 67.43354 44.62869 38.63895 1.00000 None parabolic box sum 154 163 0.73576 3.69049 6IleHg2* 6IleHa 43.59126 302.86724 15.36725 51.73348 1.00000 None parabolic box sum 155 164 0.66138 3.68974 6IleHd1* 6IleHa 30.47413 188.59466 19.68759 37.26796 1.00000 None parabolic box sum 156 165 3.69036 1.80802 6IleHa 6IleHb 62.00048 481.98098 55.67948 52.03279 1.00000 None parabolic box sum 157 166 0.73662 1.81007 6IleHg2* 6IleHb 131.45894 1010.14368 19.76367 45.59239 1.00000 None parabolic box sum 158 167 0.65993 1.80904 6IleHd1* 6IleHb 65.65302 488.65181 26.48123 46.10587 1.00000 None parabolic box sum 159 168 0.73593 1.34911 6IleHg2* 6IleHg1* 12.43902 91.54126 15.23400 31.25330 1.00000 None parabolic box sum 160 169 0.66156 1.34804 6IleHd1* 6IleHg1* 35.15395 261.78465 19.47396 47.27345 1.00000 None parabolic box sum 161 170 3.68772 1.34940 6IleHa 6IleHg1* 16.02649 128.18890 21.08715 76.46296 1.00000 None parabolic box sum 162 171 1.34541 0.73651 6IleHg1* 6IleHg2* 22.27104 173.45533 69.00198 78.46999 1.00000 None parabolic box sum 163 172 1.34806 0.66348 6IleHg1* 6IleHd1* 22.96903 160.03933 46.71815 77.78062 1.00000 None parabolic box sum 164 173 1.80667 0.73916 6IleHb 6IleHg2* 76.71749 559.30293 51.89430 123.35452 1.00000 None parabolic box sum 165 174 1.80800 0.67410 6IleHb 6IleHd1* 45.13279 369.97562 49.41068 141.18947 1.00000 None parabolic box sum 166 175 3.68841 0.73661 6IleHa 6IleHg2* 51.88150 387.88795 23.76850 72.54264 1.00000 None parabolic box sum 167 176 3.68743 0.66416 6IleHa 6IleHd1* 33.14226 230.46716 22.23526 85.67845 1.00000 None parabolic box sum 168 177 1.89502 3.55944 11IleHb 11IleHa 21.34034 149.11797 94.16660 35.44455 1.00000 None parabolic box sum 169 178 1.23536 3.55944 11IleHg1* 11IleHa 8.16131 53.05157 100.54587 31.13461 1.00000 None parabolic box sum 170 179 0.83218 3.56029 11IleHg2* 11IleHa 66.54487 449.42916 28.94723 31.99385 1.00000 None parabolic box sum 171 180 0.74076 3.56391 11IleHd1* 11IleHa 41.08318 250.37657 21.07210 29.01620 1.00000 None parabolic box sum 172 181 3.56077 1.89747 11IleHa 11IleHb 34.28284 256.17456 23.28106 103.10271 1.00000 None parabolic box sum 173 182 0.83285 1.89632 11IleHg2* 11IleHb 175.47226 1274.34454 17.88741 48.95666 1.00000 None parabolic box sum 174 183 0.73975 1.89661 11IleHd1* 11IleHb 80.85349 585.55877 22.22365 104.92396 1.00000 None parabolic box sum 175 184 3.56191 1.23614 11IleHa 11IleHg1* 15.44994 114.04137 27.77161 111.70926 1.00000 None parabolic box sum 176 185 3.56287 0.83120 11IleHa 11IleHg2* 104.40103 752.33757 30.84712 42.47369 1.00000 None parabolic box sum 177 186 3.56457 0.74478 11IleHa 11IleHd1* 57.09118 421.23549 29.53396 111.18245 1.00000 None parabolic box sum 178 187 1.89469 0.83207 11IleHb 11IleHg2* 97.22847 714.08841 76.25426 38.98041 1.00000 None parabolic box sum 179 188 1.89676 0.74365 11IleHb 11IleHd1* 61.97159 442.69352 105.84324 97.23642 1.00000 None parabolic box sum 180 189 1.81558 3.57062 7IleHb 7IleHa 28.24910 188.48166 82.24968 34.09549 1.00000 None parabolic box sum 181 190 1.14228 3.56128 7IleHg1* 7IleHa 13.17913 92.14337 40.41023 35.93610 1.00000 None parabolic box sum 182 191 0.81190 3.57154 7IleHg2* 7IleHa 65.98258 450.04984 29.06371 34.22967 1.00000 None parabolic box sum 183 192 0.67585 3.57458 7IleHd1* 7IleHa 27.00619 162.66682 17.67206 29.56967 1.00000 None parabolic box sum 184 193 3.56652 1.81598 7IleHa 7IleHb 51.67894 397.91370 30.96275 79.98806 1.00000 None parabolic box sum 185 194 1.13756 1.81497 7IleHg1* 7IleHb 32.67859 241.42133 70.80731 46.85587 1.00000 None parabolic box sum 186 195 0.81377 1.81598 7IleHg2* 7IleHb 90.48348 716.67264 30.29349 90.08300 1.00000 None parabolic box sum 187 196 0.67582 1.81842 7IleHd1* 7IleHb 66.66917 522.44651 26.21601 49.40993 1.00000 None parabolic box sum 188 198 1.81346 0.81741 7IleHb 7IleHg2* 80.14832 579.26597 118.95597 50.22444 1.00000 None parabolic box sum 189 199 3.55522 1.14227 7IleHa 7IleHg1* 25.96673 196.22109 22.83144 49.25597 1.00000 None parabolic box sum 190 200 3.56842 0.80613 7IleHa 7IleHg2* 60.36781 589.43025 29.57952 107.19719 1.00000 None parabolic box sum 191 201 3.57620 0.67994 7IleHa 7IleHd1* 31.29761 241.10432 23.55487 183.59736 1.00000 None parabolic box sum 192 203 3.94055 3.73351 13GlyHab 13GlyHaa 22.24887 134.93644 5.94126 38.59508 1.00000 None parabolic box sum 193 204 8.43123 7.08894 11IleH 10PheHd* 7.01647 52.50579 24.52846 72.22505 1.00000 None parabolic box sum 194 205 8.07826 7.08895 10PheH 10PheHd* 12.89865 88.85087 27.03250 45.84247 1.00000 None parabolic box sum 195 206 7.08584 8.43347 10PheHd* 11IleH 10.99638 58.08222 15.43474 27.36868 1.00000 None parabolic box sum 196 207 7.08649 8.07701 10PheHd* 10PheH 14.70767 81.79434 15.82976 28.00311 1.00000 None parabolic box sum 197 208 7.08605 4.23517 10PheHd* 10PheHa 58.31645 381.67336 16.28303 34.83130 1.00000 None parabolic box sum 198 209 7.08756 3.56637 10PheHd* 11IleHa 30.08056 181.02169 15.27763 32.97565 1.00000 None parabolic box sum 199 210 7.08678 3.12310 10PheHd* 10PheHb* 104.63700 708.80289 15.24453 43.81501 1.00000 None parabolic box sum 200 211 7.08707 1.81670 10PheHd* 9LysHb* 31.47500 218.49505 14.95332 48.29352 1.00000 None parabolic box sum 201 212 7.63205 1.81939 9LysH 9LysHb* 58.96247 451.10994 23.84447 55.12183 1.00000 None parabolic box sum 202 213 8.07460 1.82544 10PheH 9LysHb* 28.49485 219.28392 24.95121 54.21614 1.00000 None parabolic box sum 203 216 7.08663 1.13979 10PheHd* 7IleHg1* 15.40522 106.73481 15.54822 45.98116 1.00000 None parabolic box sum 204 217 8.45121 1.81178 8ArgH 7IleHb 51.60188 419.68285 31.59569 68.46707 1.00000 None parabolic box sum 205 218 8.43443 1.89570 11IleH 11IleHb 24.59788 190.07472 26.48477 113.71285 1.00000 None parabolic box sum 206 219 8.45494 1.64579 8ArgH 8ArgHgb 12.28645 97.32374 22.72205 200.61221 1.00000 None parabolic box sum 207 220 8.45681 1.45183 8ArgH 8ArgHga 9.83682 72.71506 23.58549 43.54967 1.00000 None parabolic box sum 208 221 8.16437 1.89570 12LysH 11IleHb 20.57478 154.68161 18.68842 125.32156 1.00000 None parabolic box sum 209 222 8.16437 1.78380 12LysH 12LysHb* 57.98274 424.77914 18.19614 46.38153 1.00000 None parabolic box sum 210 223 8.16593 1.54034 12LysH 9LysHd* 6.62466 53.12474 19.42603 125.70001 1.00000 None parabolic box sum 211 224 7.92357 1.97078 4ValH 4ValHb 11.33973 80.89974 53.78796 39.10125 1.00000 None parabolic box sum 212 225 7.88203 1.80748 7IleH 6IleHb 29.38768 233.11576 78.37069 57.77651 1.00000 None parabolic box sum 213 226 7.81819 1.78879 13GlyH 12LysHb* 22.88162 173.98575 85.13435 49.49422 1.00000 None parabolic box sum 214 227 7.58500 1.80527 6IleH 6IleHb 20.58978 162.73816 77.16724 53.47517 1.00000 None parabolic box sum 215 229 1.90385 3.85491 15IleHb 15IleHa 42.86726 308.45324 124.98922 40.13121 1.00000 None parabolic box sum 216 230 1.19264 3.84936 15IleHg1* 15IleHa 18.90736 134.39259 37.55093 39.57086 1.00000 None parabolic box sum 217 231 0.82500 3.85520 15IleHg2* 15IleHa 79.95928 572.85267 17.99960 34.32127 1.00000 None parabolic box sum 218 232 0.73527 3.85228 15IleHd1* 15IleHa 44.44110 269.24120 18.95428 33.94712 1.00000 None parabolic box sum 219 233 1.19138 1.90676 15IleHg1* 15IleHb 16.91891 119.78615 61.88295 41.65143 1.00000 None parabolic box sum 220 234 0.82217 1.91316 15IleHg2* 15IleHb 111.05674 864.48391 21.35580 95.22767 1.00000 None parabolic box sum 221 235 0.73203 1.90960 15IleHd1* 15IleHb 64.14426 474.07846 25.58329 107.39716 1.00000 None parabolic box sum 222 237 3.85860 1.90375 15IleHa 15IleHb 54.14703 412.73009 29.86236 130.62405 1.00000 None parabolic box sum 223 238 3.85363 1.19528 15IleHa 15IleHg1* 23.41652 170.90693 31.34703 42.85514 1.00000 None parabolic box sum 224 239 3.85479 0.82727 15IleHa 15IleHg2* 86.86351 593.86193 24.20264 34.98956 1.00000 None parabolic box sum 225 241 1.19219 0.82420 15IleHg1* 15IleHg2* 42.16888 295.30938 77.45094 36.87790 1.00000 None parabolic box sum 226 242 1.19219 0.73237 15IleHg1* 15IleHd1* 40.96050 296.05106 107.85575 38.32716 1.00000 None parabolic box sum 227 243 0.82671 1.19284 15IleHg2* 15IleHg1* 55.07595 432.34261 16.46851 67.33519 1.00000 None parabolic box sum 228 244 0.73533 1.19224 15IleHd1* 15IleHg1* 63.09038 467.27043 20.43766 99.15229 1.00000 None parabolic box sum 229 245 1.90429 1.18565 15IleHb 15IleHg1* 17.65035 145.46973 34.90740 71.82962 1.00000 None parabolic box sum 230 247 8.16527 1.43492 12LysH 12LysHgb 12.12773 88.36667 18.56925 44.50050 1.00000 None parabolic box sum 231 248 7.63150 1.54658 9LysH 9LysHd* 8.16835 61.86097 20.43358 341.67783 1.00000 None parabolic box sum 232 250 8.16486 1.30215 12LysH 12LysHga 7.04825 52.26813 18.39839 46.09985 1.00000 None parabolic box sum 233 251 7.78275 1.19616 15IleH 15IleHg1* 18.26936 132.33920 25.53493 41.74346 1.00000 None parabolic box sum 234 252 7.92138 1.06518 4ValH 3AlaHb* 12.50456 88.28208 47.76943 38.77613 1.00000 None parabolic box sum 235 253 7.57865 1.07375 6IleH 3AlaHb* 7.26739 54.06405 53.64612 41.12850 1.00000 None parabolic box sum 236 255 8.44014 0.82802 11IleH 15IleHg2* 31.96993 234.31483 33.43530 44.17238 1.00000 None parabolic box sum 237 256 8.43557 0.74393 11IleH 11IleHd1* 23.38401 167.87498 29.06092 96.26150 1.00000 None parabolic box sum 238 257 8.45244 0.67904 8ArgH 7IleHd1* 9.89187 77.50490 23.09107 178.87543 1.00000 None parabolic box sum 239 258 8.16519 0.83431 12LysH 11IleHg2* 20.60579 144.16990 20.56683 36.78802 1.00000 None parabolic box sum 240 260 7.92215 0.91394 4ValH 4ValHgb* 23.47523 162.90158 54.95036 43.57203 1.00000 None parabolic box sum 241 262 8.16500 0.74050 12LysH 11IleHd1* 11.98903 82.94546 20.11818 36.18251 1.00000 None parabolic box sum 242 263 7.89167 0.67836 7IleH 7IleHd1* 13.63042 102.98728 49.68405 75.86949 1.00000 None parabolic box sum 243 264 7.88984 0.73213 7IleH 6IleHg2* 12.21487 100.68963 104.71533 187.59380 1.00000 None parabolic box sum 244 267 7.58179 0.73611 6IleH 6IleHg2* 9.06386 70.86372 70.72328 73.02945 1.00000 None parabolic box sum 245 268 7.63195 0.73797 9LysH 6IleHg2* 8.15778 59.54828 70.59948 72.86001 1.00000 None parabolic box sum 246 273 10.61475 6.92526 2TrpHe1 2TrpHh2 4.28674 27.12087 21.46685 33.62480 1.00000 None parabolic box sum 247 274 10.61600 7.34887 2TrpHe1 2TrpHz2 22.27992 201.05917 16.46452 64.31539 1.00000 None parabolic box sum 248 275 6.92327 7.35300 2TrpHh2 2TrpHz2 143.79799 899.94827 20.00889 33.26851 1.00000 None parabolic box sum 249 276 6.81336 7.34903 2TrpHz3 2TrpHz2 136.74551 838.29111 19.08087 33.47493 1.00000 None parabolic box sum 250 277 6.81444 6.92565 2TrpHz3 2TrpHh2 133.33517 857.75421 18.20098 34.65498 1.00000 None parabolic box sum 251 278 6.92498 6.81532 2TrpHh2 2TrpHz3 138.30170 876.25331 19.02735 34.14602 1.00000 None parabolic box sum 252 279 7.34832 6.92506 2TrpHz2 2TrpHh2 181.42726 1052.70332 15.57573 33.64437 1.00000 None parabolic box sum 253 281 7.34909 4.64576 2TrpHz2 2TrpHa 27.92590 166.27694 20.29173 30.54029 1.00000 None parabolic box sum 254 292 7.84082 7.03107 14PheH 14PheHd* 17.34966 127.69875 62.42111 38.81527 1.00000 None parabolic box sum 255 294 7.78908 7.03117 15IleH 14PheHd* 12.05878 91.47579 76.75524 41.97483 1.00000 None parabolic box sum 256 295 7.02924 4.22669 14PheHd* 14PheHa 78.02637 451.27210 16.09132 30.53211 1.00000 None parabolic box sum 257 296 7.03012 3.55567 14PheHd* 11IleHa 18.46590 96.46959 19.67061 26.50472 1.00000 None parabolic box sum 258 297 7.02866 2.90892 14PheHd* 14PheHbb 52.36834 317.78751 14.33370 33.87402 1.00000 None parabolic box sum 259 298 7.02866 2.74253 14PheHd* 14PheHba 48.13201 300.60170 14.19422 34.95860 1.00000 None parabolic box sum 260 300 7.03010 0.82938 14PheHd* 11IleHg2* 54.96473 366.57137 17.18376 37.73413 1.00000 None parabolic box sum 261 301 7.02960 0.74553 14PheHd* 11IleHd1* 42.79017 289.58805 21.90944 38.64712 1.00000 None parabolic box sum 262 307 3.56163 4.23496 11IleHa 10PheHa 11.84319 76.02300 30.72462 32.16028 1.00000 None parabolic box sum 263 309 3.12152 3.57250 10PheHb* 7IleHa 21.73089 149.77080 31.78590 36.15413 1.00000 None parabolic box sum 264 310 2.90218 3.55529 14PheHbb 11IleHa 9.04576 64.78085 29.44283 35.05192 1.00000 None parabolic box sum 265 311 2.74152 3.55538 14PheHba 11IleHa 9.01646 62.83016 21.86430 33.90068 1.00000 None parabolic box sum 266 312 3.57283 3.12049 7IleHa 10PheHb* 27.95289 209.11938 25.89578 44.05110 1.00000 None parabolic box sum 267 313 3.55161 2.90850 11IleHa 14PheHbb 10.08002 62.55797 21.73062 29.97219 1.00000 None parabolic box sum 268 314 3.55480 2.74310 11IleHa 14PheHba 6.16219 39.76228 20.30914 30.40353 1.00000 None parabolic box sum 269 315 1.89880 3.74294 11IleHb 8ArgHa 15.69563 116.11133 138.87911 44.05454 1.00000 None parabolic box sum 270 316 0.83207 3.74455 11IleHg2* 8ArgHa 19.55923 136.18605 27.55755 33.25862 1.00000 None parabolic box sum 271 317 0.66215 3.74839 6IleHd1* 3AlaHa 13.48404 93.08523 23.19294 72.05539 1.00000 None parabolic box sum 272 320 3.73731 1.89956 8ArgHa 11IleHb 25.60016 199.16834 22.33756 134.85057 1.00000 None parabolic box sum 273 321 3.74706 0.66405 3AlaHa 6IleHd1* 14.66682 100.28450 67.45369 147.50172 1.00000 None parabolic box sum 274 322 3.74109 0.82964 8ArgHa 11IleHg2* 42.44490 304.02799 27.46126 45.21309 1.00000 None parabolic box sum 275 323 0.67472 3.41161 7IleHd1* 4ValHa 24.49971 135.52396 16.46464 27.13259 1.00000 None parabolic box sum 276 324 3.40933 0.67361 4ValHa 7IleHd1* 33.36821 233.67868 21.32872 37.00821 1.00000 None parabolic box sum 277 329 3.12106 1.81703 10PheHb3 7IleHb 19.91396 157.80106 90.23613 58.52308 1.00000 None parabolic box sum 278 330 1.81694 3.12099 7IleHb 10PheHb* 11.55205 89.31225 42.93082 85.32366 1.00000 None parabolic box sum 279 332 3.40821 1.06364 4ValHa 3AlaHb* 10.10142 74.07093 22.71797 40.05811 1.00000 None parabolic box sum 280 333 1.06419 3.40684 3AlaHb* 4ValHa 1.51508 -6.99063 7.80248 11.24317 1.00000 None parabolic box sum 281 335 3.85624 0.90731 5ArgHa 4ValHgb* 6.82438 43.68670 17.67851 147.71889 1.00000 None parabolic box sum 282 336 0.90702 3.85458 4ValHgb* 5ArgHa 1.76739 0.86228 133.22455 11.75579 1.00000 None parabolic box sum 283 337 3.74510 0.91242 3AlaHa 4ValHgb* 8.29951 58.19810 27.27987 183.10883 1.00000 None parabolic box sum 284 338 0.90951 3.75311 4ValHgb* 3AlaHa 4.51288 21.86067 172.27132 22.97531 1.00000 None parabolic box sum 285 339 3.74119 0.74211 8ArgHa 11IleHd1* 37.55318 266.49535 58.94068 92.58932 1.00000 None parabolic box sum 286 340 0.74151 3.74097 11IleHd1* 8ArgHa 33.59505 299.09362 18.76300 61.45944 1.00000 None parabolic box sum 287 347 1.81841 0.91049 7IleHb 4ValHgb* 23.38065 170.76506 49.94282 186.67779 1.00000 None parabolic box sum 288 348 0.91041 1.81860 4ValHgb* 7IleHb 25.40559 187.83926 179.09548 46.43701 1.00000 None parabolic box sum 289 350 1.08921 1.35324 3AlaHb* 6IleHg1* 32.34708 248.61547 36.97795 47.03950 1.00000 None parabolic box sum 290 351 1.34989 1.07977 6IleHg1* 3AlaHb* 39.45587 293.67464 44.34242 44.29924 1.00000 None parabolic box sum 291 353 1.80329 1.08289 5ArgHb* 3AlaHb* 24.06693 193.72662 39.91247 75.25925 1.00000 None parabolic box sum 292 363 1.80951 1.13271 7IleHb 7IleHg1* 28.88398 238.42245 35.22764 71.52514 1.00000 None parabolic box sum 293 364 2.81164 1.42944 12LysHe* 12LysHgb 28.41841 179.67891 17.76706 36.67621 1.00000 None parabolic box sum 294 365 1.80242 3.03511 5ArgHb* 5ArgHd* 25.16779 190.45543 67.07328 49.70021 1.00000 None parabolic box sum 295 366 1.81842 0.67595 7IleHb 7IleHd1* 45.36139 370.33987 49.20736 142.34372 1.00000 None parabolic box sum 296 367 1.91300 0.82168 15IleHb 15IleHg2* 100.05342 713.54100 101.30110 37.31311 1.00000 None parabolic box sum 297 368 1.90965 0.73104 15IleHb 15IleHd1* 52.99512 394.93625 108.61786 101.61216 1.00000 None parabolic box sum 298 369 7.63037 3.57810 9LysH 7IleHa 5.16181 31.10549 20.71577 33.33775 1.00000 None parabolic box sum 299 370 7.84379 3.56396 14PheH 11IleHa 13.28644 102.40558 76.59050 214.46792 1.00000 None parabolic box sum 300 371 8.07679 3.70846 10PheH 6IleHa 5.61075 44.13052 25.17902 55.42071 1.00000 None parabolic box sum 301 373 8.45584 3.41027 8ArgH 4ValHa 5.14530 30.02275 21.36407 30.27323 1.00000 None parabolic box sum 302 374 7.91855 4.64176 4ValH 2TrpHa 18.30201 122.54687 115.91098 35.16459 1.00000 None parabolic box sum 303 375 7.88909 3.41103 7IleH 4ValHa 8.03617 50.24312 59.14067 30.70843 1.00000 None parabolic box sum 304 376 7.87713 4.64631 5ArgH 2TrpHa 19.44676 131.52635 114.08974 33.84950 1.00000 None parabolic box sum 305 377 8.16522 3.12157 12LysH 10PheHb* 5.79900 40.51191 100.04285 39.33262 1.00000 None parabolic box sum 306 379 7.78491 3.55820 15IleH 11IleHa 5.83438 45.35780 118.31433 230.62482 1.00000 None parabolic box sum 307 380 7.84250 0.74162 14PheH 11IleHd1* 9.71095 70.97353 116.99998 108.98189 1.00000 None parabolic box sum 308 386 7.84625 1.90024 14PheH 11IleHb 9.39080 73.35190 80.34764 131.12377 1.00000 None parabolic box sum 309 387 3.85667 1.46041 5ArgHa 8ArgHga 42.87977 349.26138 34.06320 73.33436 1.00000 None parabolic box sum 310 388 3.68838 1.53623 6IleHa 9LysHd* 10.50380 78.85155 25.41393 46.76341 1.00000 None parabolic box sum 311 391 1.45961 3.85635 8ArgHga 5ArgHa 31.22563 225.86690 85.90075 39.05394 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 . . 12.0158 ppm . . . 4.707 . . 30509 1 2 . . H 1 H . . 12.0158 ppm . . . 4.707 . . 30509 1 stop_ save_