data_51963 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51963 _Entry.Title ; 1H chemical shifts of amyloidogenic SEM1(86-107) peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-05-16 _Entry.Accession_date 2023-05-16 _Entry.Last_release_date 2023-05-16 _Entry.Original_release_date 2023-05-16 _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 _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Daria Osetrina . . . . 51963 2 Dmitriy Blokhin . . . . 51963 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . KFU . 51963 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51963 spectral_peak_list 1 51963 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 122 51963 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 . . 2023-05-18 . original BMRB . 51963 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51962 '1H Chemical Shift Assignments for amyloidogenic SEM1(86-107) peptide in solution with dodecylphosphocholine micelles' 51963 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51963 _Citation.ID 1 _Citation.Name 'entry citation' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1007/s12668-020-00822-1 _Citation.Full_citation . _Citation.Title ; The Structure of Fibril-Forming SEM1(86-107) Peptide Increasing the HIV Infectivity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev BioNanoScience _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 182 _Citation.Page_last 188 _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 Daria Osetrina . . . . 51963 1 2 Dmitriy Blokhin . . . . 51963 1 3 Aleksandra Kusova . . . . 51963 1 4 Aydar Bikmullin . . . . 51963 1 5 Vladimir Klochkov . . . . 51963 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CD 51963 1 HIV 51963 1 NMR 51963 1 'Semenogelin 1' 51963 1 'Spatial structure' 51963 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51963 _Assembly.ID 1 _Assembly.Name 'SEM1(86-107) Peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 2449.7886 _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 'SEM1(86-107) Peptide' 1 $entity_1 . . yes native no no . . . 51963 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51963 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DLNALHKTTKSQRHLGGSQQ LL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2449.7886 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 86 ASP . 51963 1 2 87 LEU . 51963 1 3 88 ASN . 51963 1 4 89 ALA . 51963 1 5 90 LEU . 51963 1 6 91 HIS . 51963 1 7 92 LYS . 51963 1 8 93 THR . 51963 1 9 94 THR . 51963 1 10 95 LYS . 51963 1 11 96 SER . 51963 1 12 97 GLN . 51963 1 13 98 ARG . 51963 1 14 99 HIS . 51963 1 15 100 LEU . 51963 1 16 101 GLY . 51963 1 17 102 GLY . 51963 1 18 103 SER . 51963 1 19 104 GLN . 51963 1 20 105 GLN . 51963 1 21 106 LEU . 51963 1 22 107 LEU . 51963 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 . ASP 1 1 51963 1 . LEU 2 2 51963 1 . ASN 3 3 51963 1 . ALA 4 4 51963 1 . LEU 5 5 51963 1 . HIS 6 6 51963 1 . LYS 7 7 51963 1 . THR 8 8 51963 1 . THR 9 9 51963 1 . LYS 10 10 51963 1 . SER 11 11 51963 1 . GLN 12 12 51963 1 . ARG 13 13 51963 1 . HIS 14 14 51963 1 . LEU 15 15 51963 1 . GLY 16 16 51963 1 . GLY 17 17 51963 1 . SER 18 18 51963 1 . GLN 19 19 51963 1 . GLN 20 20 51963 1 . LEU 21 21 51963 1 . LEU 22 22 51963 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51963 _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 . . . . . . . . . . . . . 51963 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51963 _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' . . . . . . . . . . . . . . . . 51963 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51963 _Sample.ID 1 _Sample.Name SEM1(86-107) _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'SEM1(86-107) Peptide' 'natural abundance' . . 1 $entity_1 . . 0.9 . . mM . . . . 51963 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 51963 _Sample_condition_list.ID 1 _Sample_condition_list.Name set1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.000 . pH 51963 1 pressure 1.000 . atm 51963 1 temperature 298.000 . K 51963 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51963 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51963 1 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 51963 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51963 _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 TOCSY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51963 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 51963 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemshift1 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51963 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 51963 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list' _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 TOCSY' . . . 51963 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51963 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 2 2 LEU H H 1 8.632 0.002 . 1 . . 10 . . 87 LEU H . 51963 1 2 . 1 . 1 2 2 LEU HA H 1 4.227 0.001 . 1 . . 14 . . 87 LEU HA . 51963 1 3 . 1 . 1 2 2 LEU HB2 H 1 1.542 0.007 . 1 . . 13 . . 87 LEU HB2 . 51963 1 4 . 1 . 1 2 2 LEU HD11 H 1 0.827 . . 1 . . 11 . . 87 LEU HD11 . 51963 1 5 . 1 . 1 2 2 LEU HD12 H 1 0.827 . . 1 . . 11 . . 87 LEU HD12 . 51963 1 6 . 1 . 1 2 2 LEU HD13 H 1 0.827 . . 1 . . 11 . . 87 LEU HD13 . 51963 1 7 . 1 . 1 3 3 ASN H H 1 8.369 0.003 . 1 . . 48 . . 88 ASN H . 51963 1 8 . 1 . 1 3 3 ASN HA H 1 4.501 0.013 . 1 . . 50 . . 88 ASN HA . 51963 1 9 . 1 . 1 3 3 ASN HB2 H 1 2.698 0.003 . 1 . . 49 . . 88 ASN HB2 . 51963 1 10 . 1 . 1 4 4 ALA H H 1 8.032 0.001 . 1 . . 63 . . 89 ALA H . 51963 1 11 . 1 . 1 4 4 ALA HA H 1 4.138 0.003 . 1 . . 65 . . 89 ALA HA . 51963 1 12 . 1 . 1 4 4 ALA HB1 H 1 1.287 0.001 . 1 . . 64 . . 89 ALA HB1 . 51963 1 13 . 1 . 1 4 4 ALA HB2 H 1 1.287 0.001 . 1 . . 64 . . 89 ALA HB2 . 51963 1 14 . 1 . 1 4 4 ALA HB3 H 1 1.287 0.001 . 1 . . 64 . . 89 ALA HB3 . 51963 1 15 . 1 . 1 5 5 LEU H H 1 7.920 0.002 . 1 . . 5 . . 90 LEU H . 51963 1 16 . 1 . 1 5 5 LEU HA H 1 4.142 0.003 . 1 . . 6 . . 90 LEU HA . 51963 1 17 . 1 . 1 5 5 LEU HB2 H 1 1.510 0.004 . 2 . . 8 . . 90 LEU HB2 . 51963 1 18 . 1 . 1 5 5 LEU HB3 H 1 1.466 . . 2 . . 129 . . 90 LEU HB3 . 51963 1 19 . 1 . 1 5 5 LEU HG H 1 1.390 0.001 . 1 . . 7 . . 90 LEU HG . 51963 1 20 . 1 . 1 5 5 LEU HD11 H 1 0.753 . . 2 . . 9 . . 90 LEU HD11 . 51963 1 21 . 1 . 1 5 5 LEU HD12 H 1 0.753 . . 2 . . 9 . . 90 LEU HD12 . 51963 1 22 . 1 . 1 5 5 LEU HD13 H 1 0.753 . . 2 . . 9 . . 90 LEU HD13 . 51963 1 23 . 1 . 1 5 5 LEU HD21 H 1 0.815 . . 2 . . 104 . . 90 LEU HD21 . 51963 1 24 . 1 . 1 5 5 LEU HD22 H 1 0.815 . . 2 . . 104 . . 90 LEU HD22 . 51963 1 25 . 1 . 1 5 5 LEU HD23 H 1 0.815 . . 2 . . 104 . . 90 LEU HD23 . 51963 1 26 . 1 . 1 6 6 HIS H H 1 8.204 0.006 . 1 . . 60 . . 91 HIS H . 51963 1 27 . 1 . 1 6 6 HIS HA H 1 4.610 0.002 . 1 . . 89 . . 91 HIS HA . 51963 1 28 . 1 . 1 6 6 HIS HB2 H 1 3.082 0.002 . 2 . . 61 . . 91 HIS HB2 . 51963 1 29 . 1 . 1 6 6 HIS HB3 H 1 3.185 0.004 . 2 . . 62 . . 91 HIS HB3 . 51963 1 30 . 1 . 1 7 7 LYS H H 1 8.334 0.003 . 1 . . 30 . . 92 LYS H . 51963 1 31 . 1 . 1 7 7 LYS HA H 1 4.263 . . 1 . . 113 . . 92 LYS HA . 51963 1 32 . 1 . 1 7 7 LYS HB2 H 1 1.674 0.002 . 2 . . 78 . . 92 LYS HB2 . 51963 1 33 . 1 . 1 7 7 LYS HB3 H 1 1.759 . . 2 . . 126 . . 92 LYS HB3 . 51963 1 34 . 1 . 1 7 7 LYS HG2 H 1 1.354 0.013 . 1 . . 31 . . 92 LYS HG2 . 51963 1 35 . 1 . 1 7 7 LYS HD2 H 1 1.587 . . 1 . . 127 . . 92 LYS HD2 . 51963 1 36 . 1 . 1 7 7 LYS HE2 H 1 2.897 . . 1 . . 57 . . 92 LYS HE2 . 51963 1 37 . 1 . 1 8 8 THR H H 1 8.189 0.0 . 1 . . 97 . . 93 THR H . 51963 1 38 . 1 . 1 8 8 THR HA H 1 4.284 . . 1 . . 120 . . 93 THR HA . 51963 1 39 . 1 . 1 8 8 THR HB H 1 4.138 . . 1 . . 98 . . 93 THR HB . 51963 1 40 . 1 . 1 8 8 THR HG21 H 1 1.120 . . 1 . . 99 . . 93 THR HG21 . 51963 1 41 . 1 . 1 8 8 THR HG22 H 1 1.120 . . 1 . . 99 . . 93 THR HG22 . 51963 1 42 . 1 . 1 8 8 THR HG23 H 1 1.120 . . 1 . . 99 . . 93 THR HG23 . 51963 1 43 . 1 . 1 9 9 THR H H 1 8.212 0.0 . 1 . . 116 . . 94 THR H . 51963 1 44 . 1 . 1 9 9 THR HA H 1 4.366 . . 1 . . 117 . . 94 THR HA . 51963 1 45 . 1 . 1 9 9 THR HB H 1 4.146 . . 1 . . 118 . . 94 THR HB . 51963 1 46 . 1 . 1 9 9 THR HG21 H 1 1.122 . . 1 . . 119 . . 94 THR HG21 . 51963 1 47 . 1 . 1 9 9 THR HG22 H 1 1.122 . . 1 . . 119 . . 94 THR HG22 . 51963 1 48 . 1 . 1 9 9 THR HG23 H 1 1.122 . . 1 . . 119 . . 94 THR HG23 . 51963 1 49 . 1 . 1 10 10 LYS H H 1 8.198 0.004 . 1 . . 55 . . 95 LYS H . 51963 1 50 . 1 . 1 10 10 LYS HA H 1 4.294 . . 1 . . 121 . . 95 LYS HA . 51963 1 51 . 1 . 1 10 10 LYS HB2 H 1 1.755 0.001 . 2 . . 73 . . 95 LYS HB2 . 51963 1 52 . 1 . 1 10 10 LYS HB3 H 1 1.672 . . 2 . . 122 . . 95 LYS HB3 . 51963 1 53 . 1 . 1 10 10 LYS HG2 H 1 1.301 . . 2 . . 125 . . 95 LYS HG2 . 51963 1 54 . 1 . 1 10 10 LYS HG3 H 1 1.362 . . 2 . . 130 . . 95 LYS HG3 . 51963 1 55 . 1 . 1 10 10 LYS HD2 H 1 1.592 . . 1 . . 74 . . 95 LYS HD2 . 51963 1 56 . 1 . 1 10 10 LYS HE2 H 1 2.900 . . 1 . . 128 . . 95 LYS HE2 . 51963 1 57 . 1 . 1 11 11 SER H H 1 8.257 0.002 . 1 . . 123 . . 96 SER H . 51963 1 58 . 1 . 1 11 11 SER HA H 1 4.338 . . 1 . . 124 . . 96 SER HA . 51963 1 59 . 1 . 1 11 11 SER HB2 H 1 3.776 . . 1 . . 131 . . 96 SER HB2 . 51963 1 60 . 1 . 1 12 12 GLN H H 1 8.335 0.0 . 1 . . 109 . . 97 GLN H . 51963 1 61 . 1 . 1 12 12 GLN HA H 1 4.285 . . 1 . . 114 . . 97 GLN HA . 51963 1 62 . 1 . 1 12 12 GLN HB2 H 1 1.865 . . 2 . . 110 . . 97 GLN HB2 . 51963 1 63 . 1 . 1 12 12 GLN HB3 H 1 2.005 . . 2 . . 111 . . 97 GLN HB3 . 51963 1 64 . 1 . 1 12 12 GLN HG2 H 1 2.261 . . 1 . . 112 . . 97 GLN HG2 . 51963 1 65 . 1 . 1 13 13 ARG H H 1 8.226 0.003 . 1 . . 75 . . 98 ARG H . 51963 1 66 . 1 . 1 13 13 ARG HA H 1 4.181 . . 1 . . 133 . . 98 ARG HA . 51963 1 67 . 1 . 1 13 13 ARG HB2 H 1 1.654 0.018 . 2 . . 69 . . 98 ARG HB2 . 51963 1 68 . 1 . 1 13 13 ARG HB3 H 1 1.676 0.001 . 2 . . 132 . . 98 ARG HB3 . 51963 1 69 . 1 . 1 13 13 ARG HG2 H 1 1.468 0.0 . 1 . . 68 . . 98 ARG HG2 . 51963 1 70 . 1 . 1 13 13 ARG HD2 H 1 3.084 0.0 . 1 . . 70 . . 98 ARG HD2 . 51963 1 71 . 1 . 1 13 13 ARG HE H 1 7.087 0.001 . 1 . . 67 . . 98 ARG HE . 51963 1 72 . 1 . 1 14 14 HIS H H 1 8.539 0.006 . 1 . . 16 . . 99 HIS H . 51963 1 73 . 1 . 1 14 14 HIS HA H 1 4.628 0.011 . 1 . . 91 . . 99 HIS HA . 51963 1 74 . 1 . 1 14 14 HIS HB2 H 1 3.062 0.006 . 2 . . 17 . . 99 HIS HB2 . 51963 1 75 . 1 . 1 14 14 HIS HB3 H 1 3.149 0.004 . 2 . . 18 . . 99 HIS HB3 . 51963 1 76 . 1 . 1 15 15 LEU H H 1 8.347 0.002 . 1 . . 28 . . 100 LEU H . 51963 1 77 . 1 . 1 15 15 LEU HA H 1 4.292 0.006 . 1 . . 87 . . 100 LEU HA . 51963 1 78 . 1 . 1 15 15 LEU HB2 H 1 1.540 . . 1 . . 29 . . 100 LEU HB2 . 51963 1 79 . 1 . 1 15 15 LEU HG H 1 1.478 . . 1 . . 106 . . 100 LEU HG . 51963 1 80 . 1 . 1 15 15 LEU HD11 H 1 0.759 . . 2 . . 12 . . 100 LEU HD11 . 51963 1 81 . 1 . 1 15 15 LEU HD12 H 1 0.759 . . 2 . . 12 . . 100 LEU HD12 . 51963 1 82 . 1 . 1 15 15 LEU HD13 H 1 0.759 . . 2 . . 12 . . 100 LEU HD13 . 51963 1 83 . 1 . 1 15 15 LEU HD21 H 1 0.815 . . 2 . . 134 . . 100 LEU HD21 . 51963 1 84 . 1 . 1 15 15 LEU HD22 H 1 0.815 . . 2 . . 134 . . 100 LEU HD22 . 51963 1 85 . 1 . 1 15 15 LEU HD23 H 1 0.815 . . 2 . . 134 . . 100 LEU HD23 . 51963 1 86 . 1 . 1 16 16 GLY H H 1 8.400 0.01 . 1 . . 46 . . 101 GLY H . 51963 1 87 . 1 . 1 16 16 GLY HA2 H 1 3.894 0.006 . 1 . . 47 . . 101 GLY HA2 . 51963 1 88 . 1 . 1 17 17 GLY H H 1 8.245 0.005 . 1 . . 82 . . 102 GLY H . 51963 1 89 . 1 . 1 17 17 GLY HA2 H 1 3.927 0.003 . 1 . . 83 . . 102 GLY HA2 . 51963 1 90 . 1 . 1 18 18 SER H H 1 8.263 0.011 . 1 . . 51 . . 103 SER H . 51963 1 91 . 1 . 1 18 18 SER HA H 1 4.364 0.008 . 1 . . 54 . . 103 SER HA . 51963 1 92 . 1 . 1 18 18 SER HB2 H 1 3.786 0.022 . 1 . . 53 . . 103 SER HB2 . 51963 1 93 . 1 . 1 19 19 GLN H H 1 8.385 0.003 . 1 . . 23 . . 104 GLN H . 51963 1 94 . 1 . 1 19 19 GLN HA H 1 4.233 0.005 . 1 . . 27 . . 104 GLN HA . 51963 1 95 . 1 . 1 19 19 GLN HB2 H 1 1.895 0.002 . 2 . . 24 . . 104 GLN HB2 . 51963 1 96 . 1 . 1 19 19 GLN HB3 H 1 2.028 0.003 . 2 . . 25 . . 104 GLN HB3 . 51963 1 97 . 1 . 1 19 19 GLN HG2 H 1 2.252 0.005 . 1 . . 26 . . 104 GLN HG2 . 51963 1 98 . 1 . 1 20 20 GLN H H 1 8.252 0.001 . 1 . . 37 . . 105 GLN H . 51963 1 99 . 1 . 1 20 20 GLN HA H 1 4.225 . . 1 . . 42 . . 105 GLN HA . 51963 1 100 . 1 . 1 20 20 GLN HB2 H 1 1.870 0.002 . 2 . . 39 . . 105 GLN HB2 . 51963 1 101 . 1 . 1 20 20 GLN HB3 H 1 1.977 0.0 . 2 . . 40 . . 105 GLN HB3 . 51963 1 102 . 1 . 1 20 20 GLN HG2 H 1 2.242 0.003 . 1 . . 41 . . 105 GLN HG2 . 51963 1 103 . 1 . 1 21 21 LEU H H 1 8.213 0.004 . 1 . . 43 . . 106 LEU H . 51963 1 104 . 1 . 1 21 21 LEU HA H 1 4.290 . . 1 . . 115 . . 106 LEU HA . 51963 1 105 . 1 . 1 21 21 LEU HB2 H 1 1.521 0.001 . 1 . . 45 . . 106 LEU HB2 . 51963 1 106 . 1 . 1 21 21 LEU HG H 1 1.522 . . 1 . . 136 . . 106 LEU HG . 51963 1 107 . 1 . 1 21 21 LEU HD11 H 1 0.759 . . 2 . . 105 . . 106 LEU HD11 . 51963 1 108 . 1 . 1 21 21 LEU HD12 H 1 0.759 . . 2 . . 105 . . 106 LEU HD12 . 51963 1 109 . 1 . 1 21 21 LEU HD13 H 1 0.759 . . 2 . . 105 . . 106 LEU HD13 . 51963 1 110 . 1 . 1 21 21 LEU HD21 H 1 0.823 . . 2 . . 135 . . 106 LEU HD21 . 51963 1 111 . 1 . 1 21 21 LEU HD22 H 1 0.823 . . 2 . . 135 . . 106 LEU HD22 . 51963 1 112 . 1 . 1 21 21 LEU HD23 H 1 0.823 . . 2 . . 135 . . 106 LEU HD23 . 51963 1 113 . 1 . 1 22 22 LEU H H 1 7.718 0.003 . 1 . . 1 . . 107 LEU H . 51963 1 114 . 1 . 1 22 22 LEU HA H 1 4.109 0.005 . 1 . . 4 . . 107 LEU HA . 51963 1 115 . 1 . 1 22 22 LEU HB2 H 1 1.477 0.003 . 1 . . 3 . . 107 LEU HB2 . 51963 1 116 . 1 . 1 22 22 LEU HG H 1 1.486 . . 1 . . 96 . . 107 LEU HG . 51963 1 117 . 1 . 1 22 22 LEU HD11 H 1 0.759 . . 2 . . 2 . . 107 LEU HD11 . 51963 1 118 . 1 . 1 22 22 LEU HD12 H 1 0.759 . . 2 . . 2 . . 107 LEU HD12 . 51963 1 119 . 1 . 1 22 22 LEU HD13 H 1 0.759 . . 2 . . 2 . . 107 LEU HD13 . 51963 1 120 . 1 . 1 22 22 LEU HD21 H 1 0.801 . . 2 . . 103 . . 107 LEU HD21 . 51963 1 121 . 1 . 1 22 22 LEU HD22 H 1 0.801 . . 2 . . 103 . . 107 LEU HD22 . 51963 1 122 . 1 . 1 22 22 LEU HD23 H 1 0.801 . . 2 . . 103 . . 107 LEU HD23 . 51963 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 51963 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 'peak list' _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 TOCSY' _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 'Default list' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 1H . 'not observed' 7002.80112045 Hz . . . . . . 51963 1 2 . . H 1 1H . 'not observed' 7002.80112045 Hz . . . . . . 51963 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 51963 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Type _Peak.Restraint _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 1.0 . . . 51963 1 2 1.0 . . . 51963 1 3 1.0 . . . 51963 1 4 1.0 . . . 51963 1 5 1.0 . . . 51963 1 6 1.0 . . . 51963 1 7 1.0 . . . 51963 1 8 1.0 . . . 51963 1 9 1.0 . . . 51963 1 10 1.0 . . . 51963 1 11 1.0 . . . 51963 1 12 1.0 . . . 51963 1 13 1.0 . . . 51963 1 14 1.0 . . . 51963 1 15 1.0 . . . 51963 1 16 1.0 . . . 51963 1 17 1.0 . . . 51963 1 18 1.0 . . . 51963 1 19 1.0 . . . 51963 1 20 1.0 . . . 51963 1 21 1.0 . . . 51963 1 22 1.0 . . . 51963 1 23 1.0 . . . 51963 1 24 1.0 . . . 51963 1 25 1.0 . . . 51963 1 26 1.0 . . . 51963 1 27 1.0 . . . 51963 1 28 1.0 . . . 51963 1 29 1.0 . . . 51963 1 30 1.0 . . . 51963 1 31 1.0 . . . 51963 1 32 1.0 . . . 51963 1 33 1.0 . . . 51963 1 34 1.0 . . . 51963 1 35 1.0 . . . 51963 1 36 1.0 . . . 51963 1 37 1.0 . . . 51963 1 38 1.0 . . . 51963 1 39 1.0 . . . 51963 1 40 1.0 . . . 51963 1 41 1.0 . . . 51963 1 42 1.0 . . . 51963 1 43 1.0 . . . 51963 1 44 1.0 . . . 51963 1 45 1.0 . . . 51963 1 46 1.0 . . . 51963 1 47 1.0 . . . 51963 1 48 1.0 . . . 51963 1 49 1.0 . . . 51963 1 50 1.0 . . . 51963 1 51 1.0 . . . 51963 1 52 1.0 . . . 51963 1 53 1.0 . . . 51963 1 54 1.0 . . . 51963 1 55 1.0 . . . 51963 1 56 1.0 . . . 51963 1 57 1.0 . . . 51963 1 58 1.0 . . . 51963 1 59 1.0 . . . 51963 1 60 1.0 . . . 51963 1 61 1.0 . . . 51963 1 62 1.0 . . . 51963 1 63 1.0 . . . 51963 1 64 1.0 . . . 51963 1 65 1.0 . . . 51963 1 66 1.0 . . . 51963 1 67 1.0 . . . 51963 1 68 1.0 . . . 51963 1 69 1.0 . . . 51963 1 70 1.0 . . . 51963 1 71 1.0 . . . 51963 1 72 1.0 . . . 51963 1 73 1.0 . . . 51963 1 74 1.0 . . . 51963 1 75 1.0 . . . 51963 1 76 1.0 . . . 51963 1 77 1.0 . . . 51963 1 78 1.0 . . . 51963 1 79 1.0 . . . 51963 1 80 1.0 . . . 51963 1 81 1.0 . . . 51963 1 82 1.0 . . . 51963 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 212269.0 . height 51963 1 1 1754818.0 . volume 51963 1 2 836943.0 . height 51963 1 2 6088504.0 . volume 51963 1 3 367626.0 . height 51963 1 3 3125968.0 . volume 51963 1 4 707826.0 . height 51963 1 4 5294391.0 . volume 51963 1 5 409324.0 . height 51963 1 5 3300226.0 . volume 51963 1 6 337952.0 . height 51963 1 6 2803417.0 . volume 51963 1 7 790963.0 . height 51963 1 7 5722643.0 . volume 51963 1 8 389714.0 . height 51963 1 8 3138176.0 . volume 51963 1 9 653808.0 . height 51963 1 9 4905342.0 . volume 51963 1 10 309979.0 . height 51963 1 10 2486536.0 . volume 51963 1 11 290109.0 . height 51963 1 11 2511116.0 . volume 51963 1 12 6737627.0 . height 51963 1 12 49764928.0 . volume 51963 1 13 553908.0 . height 51963 1 13 4222429.0 . volume 51963 1 14 2133353.0 . height 51963 1 14 17206673.0 . volume 51963 1 15 778716.0 . height 51963 1 15 5955148.0 . volume 51963 1 16 550294.0 . height 51963 1 16 4252766.0 . volume 51963 1 17 352999.0 . height 51963 1 17 2851276.0 . volume 51963 1 18 523681.0 . height 51963 1 18 4145520.0 . volume 51963 1 19 390670.0 . height 51963 1 19 3274851.0 . volume 51963 1 20 542089.0 . height 51963 1 20 4607528.0 . volume 51963 1 21 365120.0 . height 51963 1 21 2913546.0 . volume 51963 1 22 432730.0 . height 51963 1 22 3444962.0 . volume 51963 1 23 291249.0 . height 51963 1 23 2454767.0 . volume 51963 1 24 378520.0 . height 51963 1 24 2925146.0 . volume 51963 1 25 395105.0 . height 51963 1 25 3342602.0 . volume 51963 1 26 478590.0 . height 51963 1 26 3836614.0 . volume 51963 1 27 430185.0 . height 51963 1 27 3530471.0 . volume 51963 1 28 2526436.0 . height 51963 1 28 18181974.0 . volume 51963 1 29 359989.0 . height 51963 1 29 2708412.0 . volume 51963 1 30 216388.0 . height 51963 1 30 1756056.0 . volume 51963 1 31 203035.0 . height 51963 1 31 1635938.0 . volume 51963 1 32 230065.0 . height 51963 1 32 1877487.0 . volume 51963 1 33 205799.0 . height 51963 1 33 1725587.0 . volume 51963 1 34 506201.0 . height 51963 1 34 3945950.0 . volume 51963 1 35 428833.0 . height 51963 1 35 3451646.0 . volume 51963 1 36 676570.0 . height 51963 1 36 5073778.0 . volume 51963 1 37 682681.0 . height 51963 1 37 5261816.0 . volume 51963 1 38 808175.0 . height 51963 1 38 6046539.0 . volume 51963 1 39 571182.0 . height 51963 1 39 4543175.0 . volume 51963 1 40 1172048.0 . height 51963 1 40 9104488.0 . volume 51963 1 41 1155534.0 . height 51963 1 41 9189009.0 . volume 51963 1 42 1601832.0 . height 51963 1 42 12248952.0 . volume 51963 1 43 1786566.0 . height 51963 1 43 13846700.0 . volume 51963 1 44 255670.0 . height 51963 1 44 2103570.0 . volume 51963 1 45 271269.0 . height 51963 1 45 2209139.0 . volume 51963 1 46 751297.0 . height 51963 1 46 6339428.0 . volume 51963 1 47 229895.0 . height 51963 1 47 1945971.0 . volume 51963 1 48 865694.0 . height 51963 1 48 7534650.0 . volume 51963 1 49 271441.0 . height 51963 1 49 2318924.0 . volume 51963 1 50 891415.0 . height 51963 1 50 7112137.0 . volume 51963 1 51 2134823.0 . height 51963 1 51 15765911.0 . volume 51963 1 52 696531.0 . height 51963 1 52 5704919.0 . volume 51963 1 53 3234654.0 . height 51963 1 53 25406902.0 . volume 51963 1 54 1523096.0 . height 51963 1 54 11311573.0 . volume 51963 1 55 2142980.0 . height 51963 1 55 15996797.0 . volume 51963 1 56 1463598.0 . height 51963 1 56 11308930.0 . volume 51963 1 57 679126.0 . height 51963 1 57 5234515.0 . volume 51963 1 58 2509208.0 . height 51963 1 58 18841707.0 . volume 51963 1 59 1444830.0 . height 51963 1 59 11372549.0 . volume 51963 1 60 359364.0 . height 51963 1 60 2881454.0 . volume 51963 1 61 778817.0 . height 51963 1 61 5528570.0 . volume 51963 1 62 285569.0 . height 51963 1 62 2392542.0 . volume 51963 1 63 620773.0 . height 51963 1 63 5375205.0 . volume 51963 1 64 1283102.0 . height 51963 1 64 10220735.0 . volume 51963 1 65 842737.0 . height 51963 1 65 7318734.0 . volume 51963 1 66 2583448.0 . height 51963 1 66 21469705.0 . volume 51963 1 67 537216.0 . height 51963 1 67 4668863.0 . volume 51963 1 68 2098207.0 . height 51963 1 68 16906175.0 . volume 51963 1 69 947269.0 . height 51963 1 69 8158710.0 . volume 51963 1 70 2147395.0 . height 51963 1 70 16499581.0 . volume 51963 1 71 361029.0 . height 51963 1 71 3390507.0 . volume 51963 1 72 1520966.0 . height 51963 1 72 12680818.0 . volume 51963 1 73 1792952.0 . height 51963 1 73 15125938.0 . volume 51963 1 74 1975441.0 . height 51963 1 74 16838690.0 . volume 51963 1 75 2052764.0 . height 51963 1 75 18261296.0 . volume 51963 1 76 202138.0 . height 51963 1 76 1795171.0 . volume 51963 1 77 822450.0 . height 51963 1 77 7172545.0 . volume 51963 1 78 1255479.0 . height 51963 1 78 9921561.0 . volume 51963 1 79 227278.0 . height 51963 1 79 1933732.0 . volume 51963 1 80 1880575.0 . height 51963 1 80 14611811.0 . volume 51963 1 81 2337101.0 . height 51963 1 81 16921799.0 . volume 51963 1 82 1964889.0 . height 51963 1 82 15959892.0 . volume 51963 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.635 . 23.5416433390 . . . . . . . . . . . 51963 1 1 2 0.827 . 53.9188291512 . . . . . . . . . . . 51963 1 2 1 8.210 . 14.9293356583 . . . . . . . . . . . 51963 1 2 2 0.823 . 25.7643998838 . . . . . . . . . . . 51963 1 3 1 8.348 . 32.9273922437 . . . . . . . . . . . 51963 1 3 2 0.815 . 22.8597169497 . . . . . . . . . . . 51963 1 4 1 7.917 . 13.3626267356 . . . . . . . . . . . 51963 1 4 2 0.815 . 25.3866533605 . . . . . . . . . . . 51963 1 5 1 7.723 . 25.3804967183 . . . . . . . . . . . 51963 1 5 2 0.801 . 54.9026397096 . . . . . . . . . . . 51963 1 6 1 8.349 . 34.8604735540 . . . . . . . . . . . 51963 1 6 2 0.759 . 21.5353084212 . . . . . . . . . . . 51963 1 7 1 8.210 . 14.5562848791 . . . . . . . . . . . 51963 1 7 2 0.759 . 25.1863016134 . . . . . . . . . . . 51963 1 8 1 7.723 . 25.2314851064 . . . . . . . . . . . 51963 1 8 2 0.759 . 55.7311776639 . . . . . . . . . . . 51963 1 9 1 7.917 . 13.3077387048 . . . . . . . . . . . 51963 1 9 2 0.753 . 24.9095657626 . . . . . . . . . . . 51963 1 10 1 8.330 . 15.4508763001 . . . . . . . . . . . 51963 1 10 2 1.336 . 71.7843614039 . . . . . . . . . . . 51963 1 11 1 8.198 . 23.1817406433 . . . . . . . . . . . 51963 1 11 2 1.301 . 71.8811980816 . . . . . . . . . . . 51963 1 12 1 8.035 . 11.1695055534 . . . . . . . . . . . 51963 1 12 2 1.290 . 22.7841676450 . . . . . . . . . . . 51963 1 13 1 7.916 . 14.9303791570 . . . . . . . . . . . 51963 1 13 2 1.388 . 29.3289913851 . . . . . . . . . . . 51963 1 14 1 7.716 . 20.3363284343 . . . . . . . . . . . 51963 1 14 2 1.482 . 22.8956133044 . . . . . . . . . . . 51963 1 15 1 7.916 . 14.1852167474 . . . . . . . . . . . 51963 1 15 2 1.516 . 62.1549555567 . . . . . . . . . . . 51963 1 16 1 7.917 . 14.9867280859 . . . . . . . . . . . 51963 1 16 2 1.466 . 69.1180135690 . . . . . . . . . . . 51963 1 17 1 8.635 . 17.1913799285 . . . . . . . . . . . 51963 1 17 2 1.542 . 55.0954782662 . . . . . . . . . . . 51963 1 18 1 8.330 . 16.0999324809 . . . . . . . . . . . 51963 1 18 2 1.587 . 33.7759653727 . . . . . . . . . . . 51963 1 19 1 8.350 . 35.7845959877 . . . . . . . . . . . 51963 1 19 2 1.540 . 31.2569595519 . . . . . . . . . . . 51963 1 20 1 8.350 . 29.4456545378 . . . . . . . . . . . 51963 1 20 2 1.478 . 28.0254528302 . . . . . . . . . . . 51963 1 21 1 8.330 . 15.9073026240 . . . . . . . . . . . 51963 1 21 2 1.759 . 34.2455397801 . . . . . . . . . . . 51963 1 22 1 8.330 . 15.7373166886 . . . . . . . . . . . 51963 1 22 2 1.676 . 34.3594898363 . . . . . . . . . . . 51963 1 23 1 8.199 . 18.3362545086 . . . . . . . . . . . 51963 1 23 2 1.758 . 31.4944598521 . . . . . . . . . . . 51963 1 24 1 8.230 . 38.3531679960 . . . . . . . . . . . 51963 1 24 2 1.675 . 72.4709835373 . . . . . . . . . . . 51963 1 25 1 8.200 . 37.8431058397 . . . . . . . . . . . 51963 1 25 2 1.672 . 33.8915850268 . . . . . . . . . . . 51963 1 26 1 8.228 . 16.8512515327 . . . . . . . . . . . 51963 1 26 2 1.625 . 66.7213057937 . . . . . . . . . . . 51963 1 27 1 8.199 . 17.8464362267 . . . . . . . . . . . 51963 1 27 2 1.592 . 29.5285083333 . . . . . . . . . . . 51963 1 28 1 8.210 . 16.0473401473 . . . . . . . . . . . 51963 1 28 2 1.520 . 29.7196772920 . . . . . . . . . . . 51963 1 29 1 8.232 . 14.5054664932 . . . . . . . . . . . 51963 1 29 2 1.469 . 25.7063813570 . . . . . . . . . . . 51963 1 30 1 7.087 . 22.6426692236 . . . . . . . . . . . 51963 1 30 2 1.678 . 72.8441386664 . . . . . . . . . . . 51963 1 31 1 7.087 . 23.3758313983 . . . . . . . . . . . 51963 1 31 2 1.620 . 74.3976995057 . . . . . . . . . . . 51963 1 32 1 7.087 . 22.4005775291 . . . . . . . . . . . 51963 1 32 2 1.520 . 71.0238595637 . . . . . . . . . . . 51963 1 33 1 7.089 . 22.4540046617 . . . . . . . . . . . 51963 1 33 2 1.468 . 75.3952842467 . . . . . . . . . . . 51963 1 34 1 8.384 . 15.2549072474 . . . . . . . . . . . 51963 1 34 2 2.032 . 31.9181203174 . . . . . . . . . . . 51963 1 35 1 8.335 . 16.9088526600 . . . . . . . . . . . 51963 1 35 2 2.005 . 32.7575106581 . . . . . . . . . . . 51963 1 36 1 8.251 . 14.0563446601 . . . . . . . . . . . 51963 1 36 2 1.977 . 32.2432745071 . . . . . . . . . . . 51963 1 37 1 8.383 . 14.7502712843 . . . . . . . . . . . 51963 1 37 2 1.898 . 32.0625405352 . . . . . . . . . . . 51963 1 38 1 8.250 . 13.2256153585 . . . . . . . . . . . 51963 1 38 2 1.873 . 32.5550719136 . . . . . . . . . . . 51963 1 39 1 8.335 . 16.5749330814 . . . . . . . . . . . 51963 1 39 2 1.865 . 33.0960216309 . . . . . . . . . . . 51963 1 40 1 8.384 . 15.1247829616 . . . . . . . . . . . 51963 1 40 2 2.259 . 29.8557495203 . . . . . . . . . . . 51963 1 41 1 8.336 . 17.0843691385 . . . . . . . . . . . 51963 1 41 2 2.261 . 26.6234079997 . . . . . . . . . . . 51963 1 42 1 8.251 . 14.4550655068 . . . . . . . . . . . 51963 1 42 2 2.240 . 27.9574167161 . . . . . . . . . . . 51963 1 43 1 8.368 . 13.7818001565 . . . . . . . . . . . 51963 1 43 2 2.705 . 46.5513110495 . . . . . . . . . . . 51963 1 44 1 8.198 . 17.0609947680 . . . . . . . . . . . 51963 1 44 2 2.900 . 28.9975762033 . . . . . . . . . . . 51963 1 45 1 8.331 . 17.7285208756 . . . . . . . . . . . 51963 1 45 2 2.897 . 30.3249065282 . . . . . . . . . . . 51963 1 46 1 8.208 . 20.9400967724 . . . . . . . . . . . 51963 1 46 2 3.190 . 26.4777355835 . . . . . . . . . . . 51963 1 47 1 8.551 . 30.8577691307 . . . . . . . . . . . 51963 1 47 2 3.157 . 28.8477297924 . . . . . . . . . . . 51963 1 48 1 8.223 . 29.7876090563 . . . . . . . . . . . 51963 1 48 2 3.084 . 28.5693243438 . . . . . . . . . . . 51963 1 49 1 8.551 . 33.6860157862 . . . . . . . . . . . 51963 1 49 2 3.073 . 28.2850753026 . . . . . . . . . . . 51963 1 50 1 7.087 . 22.6232601481 . . . . . . . . . . . 51963 1 50 2 3.084 . 26.2318872938 . . . . . . . . . . . 51963 1 51 1 8.248 . 14.1113370407 . . . . . . . . . . . 51963 1 51 2 3.931 . 25.5761527214 . . . . . . . . . . . 51963 1 52 1 8.400 . 33.3365480773 . . . . . . . . . . . 51963 1 52 2 3.902 . 48.5882204788 . . . . . . . . . . . 51963 1 53 1 8.255 . 14.2566964072 . . . . . . . . . . . 51963 1 53 2 3.816 . 53.1299441468 . . . . . . . . . . . 51963 1 54 1 8.384 . 13.9747430630 . . . . . . . . . . . 51963 1 54 2 4.228 . 25.8111486248 . . . . . . . . . . . 51963 1 55 1 8.251 . 13.8213487566 . . . . . . . . . . . 51963 1 55 2 4.225 . 24.2054128513 . . . . . . . . . . . 51963 1 56 1 8.228 . 15.6201317865 . . . . . . . . . . . 51963 1 56 2 4.181 . 25.8954633184 . . . . . . . . . . . 51963 1 57 1 8.034 . 15.6855591539 . . . . . . . . . . . 51963 1 57 2 4.134 . 28.4678962718 . . . . . . . . . . . 51963 1 58 1 7.917 . 13.3073213054 . . . . . . . . . . . 51963 1 58 2 4.142 . 25.2727033043 . . . . . . . . . . . 51963 1 59 1 8.255 . 13.6191187119 . . . . . . . . . . . 51963 1 59 2 4.363 . 46.7274536272 . . . . . . . . . . . 51963 1 60 1 8.634 . 21.9731082936 . . . . . . . . . . . 51963 1 60 2 4.229 . 26.9352054062 . . . . . . . . . . . 51963 1 61 1 8.366 . 11.7943525648 . . . . . . . . . . . 51963 1 61 2 4.503 . 39.0189201558 . . . . . . . . . . . 51963 1 62 1 8.545 . 39.3127172100 . . . . . . . . . . . 51963 1 62 2 4.617 . 74.6959314293 . . . . . . . . . . . 51963 1 63 1 8.209 . 26.7417407503 . . . . . . . . . . . 51963 1 63 2 4.608 . 31.6651762367 . . . . . . . . . . . 51963 1 64 1 7.715 . 20.4106255406 . . . . . . . . . . . 51963 1 64 2 4.116 . 24.2417266055 . . . . . . . . . . . 51963 1 65 1 8.345 . 29.4326108043 . . . . . . . . . . . 51963 1 65 2 4.294 . 47.2921951144 . . . . . . . . . . . 51963 1 66 1 8.189 . 31.6917854531 . . . . . . . . . . . 51963 1 66 2 1.120 . 22.5788071042 . . . . . . . . . . . 51963 1 67 1 8.189 . 32.6586913328 . . . . . . . . . . . 51963 1 67 2 4.138 . 31.9410772885 . . . . . . . . . . . 51963 1 68 1 8.331 . 16.4045297465 . . . . . . . . . . . 51963 1 68 2 4.263 . 30.3562114887 . . . . . . . . . . . 51963 1 69 1 8.335 . 27.5562958223 . . . . . . . . . . . 51963 1 69 2 4.285 . 50.1939562522 . . . . . . . . . . . 51963 1 70 1 8.209 . 29.0345160567 . . . . . . . . . . . 51963 1 70 2 4.290 . 30.3912730444 . . . . . . . . . . . 51963 1 71 1 8.212 . 40.5271931523 . . . . . . . . . . . 51963 1 71 2 4.146 . 52.9746715428 . . . . . . . . . . . 51963 1 72 1 8.212 . 18.0190309089 . . . . . . . . . . . 51963 1 72 2 4.366 . 26.5223973272 . . . . . . . . . . . 51963 1 73 1 8.212 . 36.7757110369 . . . . . . . . . . . 51963 1 73 2 1.122 . 21.8817499839 . . . . . . . . . . . 51963 1 74 1 8.189 . 30.0741537946 . . . . . . . . . . . 51963 1 74 2 4.284 . 30.9914934869 . . . . . . . . . . . 51963 1 75 1 8.197 . 29.5946661498 . . . . . . . . . . . 51963 1 75 2 4.294 . 30.5649112253 . . . . . . . . . . . 51963 1 77 1 8.209 . 30.5412238052 . . . . . . . . . . . 51963 1 77 2 3.086 . 29.1611967968 . . . . . . . . . . . 51963 1 78 1 8.258 . 14.5070317413 . . . . . . . . . . . 51963 1 78 2 4.338 . 49.0590470846 . . . . . . . . . . . 51963 1 79 1 8.199 . 17.5754396187 . . . . . . . . . . . 51963 1 79 2 1.362 . 77.2297549315 . . . . . . . . . . . 51963 1 80 1 8.255 . 13.6129620696 . . . . . . . . . . . 51963 1 80 2 3.776 . 67.9968785839 . . . . . . . . . . . 51963 1 81 1 8.210 . 16.0946106376 . . . . . . . . . . . 51963 1 81 2 1.522 . 31.3771706001 . . . . . . . . . . . 51963 1 82 1 7.716 . 20.5444020717 . . . . . . . . . . . 51963 1 82 2 1.486 . 24.0772712131 . . . . . . . . . . . 51963 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1 . . 8.635 . . 1 . 1 1 2 LEU H . . . . . . . . . . 10 . 51963 1 1 2 1 . . 0.827 . . 1 . 1 1 2 LEU MD1 . . . . . . . . . . 11 . 51963 1 2 1 1 . . 8.210 . . 1 . 1 1 21 LEU H . . . . . . . . . . 43 . 51963 1 2 2 4 . . 0.823 . . 1 . 1 1 21 LEU MD2 . . . . . . . . . . 135 . 51963 1 3 1 1 . . 8.348 . . 1 . 1 1 15 LEU H . . . . . . . . . . 28 . 51963 1 3 2 4 . . 0.815 . . 1 . 1 1 15 LEU MD2 . . . . . . . . . . 134 . 51963 1 4 1 1 . . 7.917 . . 1 . 1 1 5 LEU H . . . . . . . . . . 5 . 51963 1 4 2 3 . . 0.815 . . 1 . 1 1 5 LEU MD2 . . . . . . . . . . 104 . 51963 1 5 1 1 . . 7.723 . . 1 . 1 1 22 LEU H . . . . . . . . . . 1 . 51963 1 5 2 3 . . 0.801 . . 1 . 1 1 22 LEU MD2 . . . . . . . . . . 103 . 51963 1 6 1 1 . . 8.349 . . 1 . 1 1 15 LEU H . . . . . . . . . . 28 . 51963 1 6 2 1 . . 0.759 . . 1 . 1 1 15 LEU MD1 . . . . . . . . . . 12 . 51963 1 7 1 1 . . 8.210 . . 1 . 1 1 21 LEU H . . . . . . . . . . 43 . 51963 1 7 2 2 . . 0.759 . . 1 . 1 1 21 LEU MD1 . . . . . . . . . . 105 . 51963 1 8 1 1 . . 7.723 . . 1 . 1 1 22 LEU H . . . . . . . . . . 1 . 51963 1 8 2 2 . . 0.759 . . 1 . 1 1 22 LEU MD1 . . . . . . . . . . 2 . 51963 1 9 1 1 . . 7.917 . . 1 . 1 1 5 LEU H . . . . . . . . . . 5 . 51963 1 9 2 1 . . 0.753 . . 1 . 1 1 5 LEU MD1 . . . . . . . . . . 9 . 51963 1 10 1 1 . . 8.330 . . 1 . 1 1 7 LYS H . . . . . . . . . . 30 . 51963 1 10 2 1 . . 1.336 . . 1 . 1 1 7 LYS HG2 . . . . . . . . . . 31 . 51963 1 11 1 2 . . 8.198 . . 1 . 1 1 10 LYS H . . . . . . . . . . 55 . 51963 1 11 2 1 . . 1.301 . . 1 . 1 1 10 LYS HG2 . . . . . . . . . . 125 . 51963 1 12 1 1 . . 8.035 . . 1 . 1 1 4 ALA H . . . . . . . . . . 63 . 51963 1 12 2 1 . . 1.290 . . 1 . 1 1 4 ALA MB . . . . . . . . . . 64 . 51963 1 13 1 1 . . 7.916 . . 1 . 1 1 5 LEU H . . . . . . . . . . 5 . 51963 1 13 2 1 . . 1.388 . . 1 . 1 1 5 LEU HG . . . . . . . . . . 7 . 51963 1 14 1 2 . . 7.716 . . 1 . 1 1 22 LEU H . . . . . . . . . . 1 . 51963 1 14 2 3 . . 1.482 . . 1 . 1 1 22 LEU HB2 . . . . . . . . . . 3 . 51963 1 15 1 1 . . 7.916 . . 1 . 1 1 5 LEU H . . . . . . . . . . 5 . 51963 1 15 2 1 . . 1.516 . . 1 . 1 1 5 LEU HB2 . . . . . . . . . . 8 . 51963 1 16 1 1 . . 7.917 . . 1 . 1 1 5 LEU H . . . . . . . . . . 5 . 51963 1 16 2 2 . . 1.466 . . 1 . 1 1 5 LEU HB3 . . . . . . . . . . 129 . 51963 1 17 1 1 . . 8.635 . . 1 . 1 1 2 LEU H . . . . . . . . . . 10 . 51963 1 17 2 1 . . 1.542 . . 1 . 1 1 2 LEU HB2 . . . . . . . . . . 13 . 51963 1 18 1 1 . . 8.330 . . 1 . 1 1 7 LYS H . . . . . . . . . . 30 . 51963 1 18 2 2 . . 1.587 . . 1 . 1 1 7 LYS HD2 . . . . . . . . . . 127 . 51963 1 19 1 1 . . 8.350 . . 1 . 1 1 15 LEU H . . . . . . . . . . 28 . 51963 1 19 2 1 . . 1.540 . . 1 . 1 1 15 LEU HB2 . . . . . . . . . . 29 . 51963 1 20 1 1 . . 8.350 . . 1 . 1 1 15 LEU H . . . . . . . . . . 28 . 51963 1 20 2 2 . . 1.478 . . 1 . 1 1 15 LEU HG . . . . . . . . . . 106 . 51963 1 21 1 1 . . 8.330 . . 1 . 1 1 7 LYS H . . . . . . . . . . 30 . 51963 1 21 2 2 . . 1.759 . . 1 . 1 1 7 LYS HB3 . . . . . . . . . . 126 . 51963 1 22 1 1 . . 8.330 . . 1 . 1 1 7 LYS H . . . . . . . . . . 30 . 51963 1 22 2 1 . . 1.676 . . 1 . 1 1 7 LYS HB2 . . . . . . . . . . 78 . 51963 1 23 1 1 . . 8.199 . . 1 . 1 1 10 LYS H . . . . . . . . . . 55 . 51963 1 23 2 1 . . 1.758 . . 1 . 1 1 10 LYS HB2 . . . . . . . . . . 73 . 51963 1 24 1 1 . . 8.230 . . 1 . 1 1 13 ARG H . . . . . . . . . . 75 . 51963 1 24 2 4 . . 1.675 . . 1 . 1 1 13 ARG HB3 . . . . . . . . . . 132 . 51963 1 25 1 2 . . 8.200 . . 1 . 1 1 10 LYS H . . . . . . . . . . 55 . 51963 1 25 2 2 . . 1.672 . . 1 . 1 1 10 LYS HB3 . . . . . . . . . . 122 . 51963 1 26 1 1 . . 8.228 . . 1 . 1 1 13 ARG H . . . . . . . . . . 75 . 51963 1 26 2 2 . . 1.625 . . 1 . 1 1 13 ARG HB2 . . . . . . . . . . 69 . 51963 1 27 1 1 . . 8.199 . . 1 . 1 1 10 LYS H . . . . . . . . . . 55 . 51963 1 27 2 1 . . 1.592 . . 1 . 1 1 10 LYS HD2 . . . . . . . . . . 74 . 51963 1 28 1 1 . . 8.210 . . 1 . 1 1 21 LEU H . . . . . . . . . . 43 . 51963 1 28 2 1 . . 1.520 . . 1 . 1 1 21 LEU HB2 . . . . . . . . . . 45 . 51963 1 29 1 1 . . 8.232 . . 1 . 1 1 13 ARG H . . . . . . . . . . 75 . 51963 1 29 2 2 . . 1.469 . . 1 . 1 1 13 ARG HG2 . . . . . . . . . . 68 . 51963 1 30 1 1 . . 7.087 . . 1 . 1 1 13 ARG HE . . . . . . . . . . 67 . 51963 1 30 2 3 . . 1.678 . . 1 . 1 1 13 ARG HB3 . . . . . . . . . . 132 . 51963 1 31 1 1 . . 7.087 . . 1 . 1 1 13 ARG HE . . . . . . . . . . 67 . 51963 1 31 2 1 . . 1.620 . . 1 . 1 1 13 ARG HB2 . . . . . . . . . . 69 . 51963 1 32 1 1 . . 7.087 . . 1 . 1 1 13 ARG HE . . . . . . . . . . 67 . 51963 1 32 2 2 . . 1.520 . . 1 . . . . . . . . . . . . . . . . 107 . 51963 1 33 1 1 . . 7.089 . . 1 . 1 1 13 ARG HE . . . . . . . . . . 67 . 51963 1 33 2 1 . . 1.468 . . 1 . 1 1 13 ARG HG2 . . . . . . . . . . 68 . 51963 1 34 1 1 . . 8.384 . . 1 . 1 1 19 GLN H . . . . . . . . . . 23 . 51963 1 34 2 1 . . 2.032 . . 1 . 1 1 19 GLN HB3 . . . . . . . . . . 25 . 51963 1 35 1 2 . . 8.335 . . 1 . 1 1 12 GLN H . . . . . . . . . . 109 . 51963 1 35 2 2 . . 2.005 . . 1 . 1 1 12 GLN HB3 . . . . . . . . . . 111 . 51963 1 36 1 1 . . 8.251 . . 1 . 1 1 20 GLN H . . . . . . . . . . 37 . 51963 1 36 2 1 . . 1.977 . . 1 . 1 1 20 GLN HB3 . . . . . . . . . . 40 . 51963 1 37 1 1 . . 8.383 . . 1 . 1 1 19 GLN H . . . . . . . . . . 23 . 51963 1 37 2 1 . . 1.898 . . 1 . 1 1 19 GLN HB2 . . . . . . . . . . 24 . 51963 1 38 1 1 . . 8.250 . . 1 . 1 1 20 GLN H . . . . . . . . . . 37 . 51963 1 38 2 1 . . 1.873 . . 1 . 1 1 20 GLN HB2 . . . . . . . . . . 39 . 51963 1 39 1 2 . . 8.335 . . 1 . 1 1 12 GLN H . . . . . . . . . . 109 . 51963 1 39 2 2 . . 1.865 . . 1 . 1 1 12 GLN HB2 . . . . . . . . . . 110 . 51963 1 40 1 1 . . 8.384 . . 1 . 1 1 19 GLN H . . . . . . . . . . 23 . 51963 1 40 2 1 . . 2.259 . . 1 . 1 1 19 GLN HG2 . . . . . . . . . . 26 . 51963 1 41 1 2 . . 8.336 . . 1 . 1 1 12 GLN H . . . . . . . . . . 109 . 51963 1 41 2 2 . . 2.261 . . 1 . 1 1 12 GLN HG2 . . . . . . . . . . 112 . 51963 1 42 1 1 . . 8.251 . . 1 . 1 1 20 GLN H . . . . . . . . . . 37 . 51963 1 42 2 1 . . 2.240 . . 1 . 1 1 20 GLN HG2 . . . . . . . . . . 41 . 51963 1 43 1 1 . . 8.368 . . 1 . 1 1 3 ASN H . . . . . . . . . . 48 . 51963 1 43 2 1 . . 2.705 . . 1 . 1 1 3 ASN HB2 . . . . . . . . . . 49 . 51963 1 44 1 1 . . 8.198 . . 1 . 1 1 10 LYS H . . . . . . . . . . 55 . 51963 1 44 2 2 . . 2.900 . . 1 . 1 1 10 LYS HE2 . . . . . . . . . . 128 . 51963 1 45 1 1 . . 8.331 . . 1 . 1 1 7 LYS H . . . . . . . . . . 30 . 51963 1 45 2 1 . . 2.897 . . 1 . 1 1 7 LYS HE2 . . . . . . . . . . 57 . 51963 1 46 1 1 . . 8.208 . . 1 . 1 1 6 HIS H . . . . . . . . . . 60 . 51963 1 46 2 1 . . 3.190 . . 1 . 1 1 6 HIS HB3 . . . . . . . . . . 62 . 51963 1 47 1 1 . . 8.551 . . 1 . 1 1 14 HIS H . . . . . . . . . . 16 . 51963 1 47 2 2 . . 3.157 . . 1 . 1 1 14 HIS HB3 . . . . . . . . . . 18 . 51963 1 48 1 2 . . 8.223 . . 1 . 1 1 13 ARG H . . . . . . . . . . 75 . 51963 1 48 2 2 . . 3.084 . . 1 . 1 1 13 ARG HD2 . . . . . . . . . . 70 . 51963 1 49 1 1 . . 8.551 . . 1 . 1 1 14 HIS H . . . . . . . . . . 16 . 51963 1 49 2 2 . . 3.073 . . 1 . 1 1 14 HIS HB2 . . . . . . . . . . 17 . 51963 1 50 1 1 . . 7.087 . . 1 . 1 1 13 ARG HE . . . . . . . . . . 67 . 51963 1 50 2 1 . . 3.084 . . 1 . 1 1 13 ARG HD2 . . . . . . . . . . 70 . 51963 1 51 1 1 . . 8.248 . . 1 . 1 1 17 GLY H . . . . . . . . . . 82 . 51963 1 51 2 1 . . 3.931 . . 1 . 1 1 17 GLY HA2 . . . . . . . . . . 83 . 51963 1 52 1 1 . . 8.400 . . 1 . 1 1 16 GLY H . . . . . . . . . . 46 . 51963 1 52 2 3 . . 3.902 . . 1 . 1 1 16 GLY HA2 . . . . . . . . . . 47 . 51963 1 53 1 1 . . 8.255 . . 1 . 1 1 18 SER H . . . . . . . . . . 51 . 51963 1 53 2 1 . . 3.816 . . 1 . 1 1 18 SER HB2 . . . . . . . . . . 53 . 51963 1 54 1 1 . . 8.384 . . 1 . 1 1 19 GLN H . . . . . . . . . . 23 . 51963 1 54 2 1 . . 4.228 . . 1 . 1 1 19 GLN HA . . . . . . . . . . 27 . 51963 1 55 1 1 . . 8.251 . . 1 . 1 1 20 GLN H . . . . . . . . . . 37 . 51963 1 55 2 2 . . 4.225 . . 1 . 1 1 20 GLN HA . . . . . . . . . . 42 . 51963 1 56 1 1 . . 8.228 . . 1 . 1 1 13 ARG H . . . . . . . . . . 75 . 51963 1 56 2 4 . . 4.181 . . 1 . 1 1 13 ARG HA . . . . . . . . . . 133 . 51963 1 57 1 1 . . 8.034 . . 1 . 1 1 4 ALA H . . . . . . . . . . 63 . 51963 1 57 2 1 . . 4.134 . . 1 . 1 1 4 ALA HA . . . . . . . . . . 65 . 51963 1 58 1 1 . . 7.917 . . 1 . 1 1 5 LEU H . . . . . . . . . . 5 . 51963 1 58 2 1 . . 4.142 . . 1 . 1 1 5 LEU HA . . . . . . . . . . 6 . 51963 1 59 1 1 . . 8.255 . . 1 . 1 1 18 SER H . . . . . . . . . . 51 . 51963 1 59 2 1 . . 4.363 . . 1 . 1 1 18 SER HA . . . . . . . . . . 54 . 51963 1 60 1 1 . . 8.634 . . 1 . 1 1 2 LEU H . . . . . . . . . . 10 . 51963 1 60 2 1 . . 4.229 . . 1 . 1 1 2 LEU HA . . . . . . . . . . 14 . 51963 1 61 1 1 . . 8.366 . . 1 . 1 1 3 ASN H . . . . . . . . . . 48 . 51963 1 61 2 1 . . 4.503 . . 1 . 1 1 3 ASN HA . . . . . . . . . . 50 . 51963 1 62 1 1 . . 8.545 . . 1 . 1 1 14 HIS H . . . . . . . . . . 16 . 51963 1 62 2 1 . . 4.617 . . 1 . 1 1 14 HIS HA . . . . . . . . . . 91 . 51963 1 63 1 1 . . 8.209 . . 1 . 1 1 6 HIS H . . . . . . . . . . 60 . 51963 1 63 2 1 . . 4.608 . . 1 . 1 1 6 HIS HA . . . . . . . . . . 89 . 51963 1 64 1 1 . . 7.715 . . 1 . 1 1 22 LEU H . . . . . . . . . . 1 . 51963 1 64 2 1 . . 4.116 . . 1 . 1 1 22 LEU HA . . . . . . . . . . 4 . 51963 1 65 1 1 . . 8.345 . . 1 . 1 1 15 LEU H . . . . . . . . . . 28 . 51963 1 65 2 1 . . 4.294 . . 1 . 1 1 15 LEU HA . . . . . . . . . . 87 . 51963 1 66 1 1 . . 8.189 . . 1 . 1 1 8 THR H . . . . . . . . . . 97 . 51963 1 66 2 1 . . 1.120 . . 1 . 1 1 8 THR MG . . . . . . . . . . 99 . 51963 1 67 1 1 . . 8.189 . . 1 . 1 1 8 THR H . . . . . . . . . . 97 . 51963 1 67 2 1 . . 4.138 . . 1 . 1 1 8 THR HB . . . . . . . . . . 98 . 51963 1 68 1 1 . . 8.331 . . 1 . 1 1 7 LYS H . . . . . . . . . . 30 . 51963 1 68 2 1 . . 4.263 . . 1 . 1 1 7 LYS HA . . . . . . . . . . 113 . 51963 1 69 1 1 . . 8.335 . . 1 . 1 1 12 GLN H . . . . . . . . . . 109 . 51963 1 69 2 1 . . 4.285 . . 1 . 1 1 12 GLN HA . . . . . . . . . . 114 . 51963 1 70 1 1 . . 8.209 . . 1 . 1 1 21 LEU H . . . . . . . . . . 43 . 51963 1 70 2 1 . . 4.290 . . 1 . 1 1 21 LEU HA . . . . . . . . . . 115 . 51963 1 71 1 1 . . 8.212 . . 1 . 1 1 9 THR H . . . . . . . . . . 116 . 51963 1 71 2 1 . . 4.146 . . 1 . 1 1 9 THR HB . . . . . . . . . . 118 . 51963 1 72 1 1 . . 8.212 . . 1 . 1 1 9 THR H . . . . . . . . . . 116 . 51963 1 72 2 1 . . 4.366 . . 1 . 1 1 9 THR HA . . . . . . . . . . 117 . 51963 1 73 1 1 . . 8.212 . . 1 . 1 1 9 THR H . . . . . . . . . . 116 . 51963 1 73 2 1 . . 1.122 . . 1 . 1 1 9 THR MG . . . . . . . . . . 119 . 51963 1 74 1 1 . . 8.189 . . 1 . 1 1 8 THR H . . . . . . . . . . 97 . 51963 1 74 2 1 . . 4.284 . . 1 . 1 1 8 THR HA . . . . . . . . . . 120 . 51963 1 75 1 1 . . 8.197 . . 1 . 1 1 10 LYS H . . . . . . . . . . 55 . 51963 1 75 2 1 . . 4.294 . . 1 . 1 1 10 LYS HA . . . . . . . . . . 121 . 51963 1 77 1 1 . . 8.209 . . 1 . 1 1 6 HIS H . . . . . . . . . . 60 . 51963 1 77 2 1 . . 3.086 . . 1 . 1 1 6 HIS HB2 . . . . . . . . . . 61 . 51963 1 78 1 1 . . 8.258 . . 1 . 1 1 11 SER H . . . . . . . . . . 123 . 51963 1 78 2 1 . . 4.338 . . 1 . 1 1 11 SER HA . . . . . . . . . . 124 . 51963 1 79 1 1 . . 8.199 . . 1 . 1 1 10 LYS H . . . . . . . . . . 55 . 51963 1 79 2 1 . . 1.362 . . 1 . 1 1 10 LYS HG3 . . . . . . . . . . 130 . 51963 1 80 1 1 . . 8.255 . . 1 . 1 1 11 SER H . . . . . . . . . . 123 . 51963 1 80 2 1 . . 3.776 . . 1 . 1 1 11 SER HB2 . . . . . . . . . . 131 . 51963 1 81 1 1 . . 8.210 . . 1 . 1 1 21 LEU H . . . . . . . . . . 43 . 51963 1 81 2 1 . . 1.522 . . 1 . 1 1 21 LEU HG . . . . . . . . . . 136 . 51963 1 82 1 1 . . 7.716 . . 1 . 1 1 22 LEU H . . . . . . . . . . 1 . 51963 1 82 2 1 . . 1.486 . . 1 . 1 1 22 LEU HG . . . . . . . . . . 96 . 51963 1 stop_ save_