data_358 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 358 _Entry.Title ; Sequential Resonance Assignment and Secondary Structure Determination of the Ascaris Trypsin Inhibitor, a Member of a Novel Class of Proteinase Inhibitors ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Angela Gronenborn . M. . 358 2 Michael Nilges . . . 358 3 Robert Peanasky . J. . 358 4 G. Clore . Marius . 358 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 358 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 421 358 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 4 . . 2010-06-11 . revision BMRB 'Complete natural source information' 358 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 358 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 358 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 358 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 358 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Gronenborn, Angela M., Nilges, Michael, Peanasky, Robert J., Clore, G. Marius, "Sequential Resonance Assignment and Secondary Structure Determination of the Ascaris Trypsin Inhibitor, a Member of a Novel Class of Proteinase Inhibitors," Biochemistry 29, 183-189 (1990). ; _Citation.Title ; Sequential Resonance Assignment and Secondary Structure Determination of the Ascaris Trypsin Inhibitor, a Member of a Novel Class of Proteinase Inhibitors ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 29 _Citation.Journal_issue . _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 183 _Citation.Page_last 189 _Citation.Year 1990 _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.Entry_ID _Citation_author.Citation_ID 1 Angela Gronenborn . M. . 358 1 2 Michael Nilges . . . 358 1 3 Robert Peanasky . J. . 358 1 4 G. Clore . Marius . 358 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ascaris_trypsin_inhibitor_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ascaris_trypsin_inhibitor_1 _Assembly.Entry_ID 358 _Assembly.ID 1 _Assembly.Name 'ascaris trypsin inhibitor 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _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 'ascaris trypsin inhibitor 1' 1 $ascaris_trypsin_inhibitor_1 . . . . . . . . . 358 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'ascaris trypsin inhibitor 1' system 358 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ascaris_trypsin_inhibitor_1 _Entity.Sf_category entity _Entity.Sf_framecode ascaris_trypsin_inhibitor_1 _Entity.Entry_ID 358 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'ascaris trypsin inhibitor 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 ; EAEKCTKPNEQWTKCGGCEG TCAQKIVPCTRECKPPRCEC IASAGFVRDAQGNCIKFEDD PK ; _Entity.Polymer_seq_one_letter_code ; EAEKCTKPNEQWTKCGGCEG TCAQKIVPCTRECKPPRCEC IASAGFVRDAQGNCIKFEDD PK ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1ATA . "High-Resolution Structure Of Ascaris Trypsin Inhibitor In Solution: Direct Evidence For A Ph Induced Conformational Transition " . . . . . 100.00 62 98.39 98.39 2.36e-33 . . . . 358 1 2 no PDB 1ATB . "High-Resolution Structure Of Ascaris Trypsin Inhibitor In Solution: Direct Evidence For A Ph Induced Conformational Transition " . . . . . 100.00 62 98.39 98.39 2.36e-33 . . . . 358 1 3 no PDB 1ATD . "High-Resolution Structure Of Ascaris Trypsin Inhibitor In Solution: Direct Evidence For A Ph Induced Conformational Transition " . . . . . 100.00 62 98.39 98.39 2.36e-33 . . . . 358 1 4 no PDB 1ATE . "High-Resolution Structure Of Ascaris Trypsin Inhibitor In Solution: Direct Evidence For A Ph Induced Conformational Transition " . . . . . 100.00 62 98.39 98.39 2.36e-33 . . . . 358 1 5 no SP P19398 . "RecName: Full=Trypsin inhibitor; AltName: Full=ATI" . . . . . 100.00 62 98.39 98.39 2.36e-33 . . . . 358 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ascaris trypsin inhibitor 1' common 358 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 . GLU . 358 1 2 . ALA . 358 1 3 . GLU . 358 1 4 . LYS . 358 1 5 . CYS . 358 1 6 . THR . 358 1 7 . LYS . 358 1 8 . PRO . 358 1 9 . ASN . 358 1 10 . GLU . 358 1 11 . GLN . 358 1 12 . TRP . 358 1 13 . THR . 358 1 14 . LYS . 358 1 15 . CYS . 358 1 16 . GLY . 358 1 17 . GLY . 358 1 18 . CYS . 358 1 19 . GLU . 358 1 20 . GLY . 358 1 21 . THR . 358 1 22 . CYS . 358 1 23 . ALA . 358 1 24 . GLN . 358 1 25 . LYS . 358 1 26 . ILE . 358 1 27 . VAL . 358 1 28 . PRO . 358 1 29 . CYS . 358 1 30 . THR . 358 1 31 . ARG . 358 1 32 . GLU . 358 1 33 . CYS . 358 1 34 . LYS . 358 1 35 . PRO . 358 1 36 . PRO . 358 1 37 . ARG . 358 1 38 . CYS . 358 1 39 . GLU . 358 1 40 . CYS . 358 1 41 . ILE . 358 1 42 . ALA . 358 1 43 . SER . 358 1 44 . ALA . 358 1 45 . GLY . 358 1 46 . PHE . 358 1 47 . VAL . 358 1 48 . ARG . 358 1 49 . ASP . 358 1 50 . ALA . 358 1 51 . GLN . 358 1 52 . GLY . 358 1 53 . ASN . 358 1 54 . CYS . 358 1 55 . ILE . 358 1 56 . LYS . 358 1 57 . PHE . 358 1 58 . GLU . 358 1 59 . ASP . 358 1 60 . ASP . 358 1 61 . PRO . 358 1 62 . LYS . 358 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 . GLU 1 1 358 1 . ALA 2 2 358 1 . GLU 3 3 358 1 . LYS 4 4 358 1 . CYS 5 5 358 1 . THR 6 6 358 1 . LYS 7 7 358 1 . PRO 8 8 358 1 . ASN 9 9 358 1 . GLU 10 10 358 1 . GLN 11 11 358 1 . TRP 12 12 358 1 . THR 13 13 358 1 . LYS 14 14 358 1 . CYS 15 15 358 1 . GLY 16 16 358 1 . GLY 17 17 358 1 . CYS 18 18 358 1 . GLU 19 19 358 1 . GLY 20 20 358 1 . THR 21 21 358 1 . CYS 22 22 358 1 . ALA 23 23 358 1 . GLN 24 24 358 1 . LYS 25 25 358 1 . ILE 26 26 358 1 . VAL 27 27 358 1 . PRO 28 28 358 1 . CYS 29 29 358 1 . THR 30 30 358 1 . ARG 31 31 358 1 . GLU 32 32 358 1 . CYS 33 33 358 1 . LYS 34 34 358 1 . PRO 35 35 358 1 . PRO 36 36 358 1 . ARG 37 37 358 1 . CYS 38 38 358 1 . GLU 39 39 358 1 . CYS 40 40 358 1 . ILE 41 41 358 1 . ALA 42 42 358 1 . SER 43 43 358 1 . ALA 44 44 358 1 . GLY 45 45 358 1 . PHE 46 46 358 1 . VAL 47 47 358 1 . ARG 48 48 358 1 . ASP 49 49 358 1 . ALA 50 50 358 1 . GLN 51 51 358 1 . GLY 52 52 358 1 . ASN 53 53 358 1 . CYS 54 54 358 1 . ILE 55 55 358 1 . LYS 56 56 358 1 . PHE 57 57 358 1 . GLU 58 58 358 1 . ASP 59 59 358 1 . ASP 60 60 358 1 . PRO 61 61 358 1 . LYS 62 62 358 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 358 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ascaris_trypsin_inhibitor_1 . 6252 organism . 'Ascaris lumbricoides' roundworm . . Eukaryota Metazoa Ascaris lumbricoides suum . . . 'whole organism' . . . . . . . crude . . . . . . . . 358 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 358 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ascaris_trypsin_inhibitor_1 . 'not available' 'Sus scrofo' pig . . Sus scrofo generic . . . . . . . . . . . . plasmid . . . . . . . . . 358 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 358 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 358 _Sample_condition_list.ID 1 _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 2.4 . na 358 1 temperature 313 . K 358 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 358 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 358 _NMR_spectrometer_list.ID 1 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 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 358 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 358 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 358 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 358 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 358 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 358 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 358 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLU HA H 1 4.08 . . 1 . . . . . . . . 358 1 2 . 1 1 1 1 GLU HB2 H 1 2.17 . . 1 . . . . . . . . 358 1 3 . 1 1 1 1 GLU HB3 H 1 2.17 . . 1 . . . . . . . . 358 1 4 . 1 1 1 1 GLU HG2 H 1 2.57 . . 1 . . . . . . . . 358 1 5 . 1 1 1 1 GLU HG3 H 1 2.57 . . 1 . . . . . . . . 358 1 6 . 1 1 2 2 ALA H H 1 8.54 . . 1 . . . . . . . . 358 1 7 . 1 1 2 2 ALA HA H 1 4.1 . . 1 . . . . . . . . 358 1 8 . 1 1 2 2 ALA HB1 H 1 1.26 . . 1 . . . . . . . . 358 1 9 . 1 1 2 2 ALA HB2 H 1 1.26 . . 1 . . . . . . . . 358 1 10 . 1 1 2 2 ALA HB3 H 1 1.26 . . 1 . . . . . . . . 358 1 11 . 1 1 3 3 GLU H H 1 7.46 . . 1 . . . . . . . . 358 1 12 . 1 1 3 3 GLU HA H 1 3.99 . . 1 . . . . . . . . 358 1 13 . 1 1 3 3 GLU HB2 H 1 1.51 . . 2 . . . . . . . . 358 1 14 . 1 1 3 3 GLU HB3 H 1 1.61 . . 2 . . . . . . . . 358 1 15 . 1 1 3 3 GLU HG2 H 1 1.98 . . 1 . . . . . . . . 358 1 16 . 1 1 3 3 GLU HG3 H 1 1.98 . . 1 . . . . . . . . 358 1 17 . 1 1 4 4 LYS H H 1 8 . . 1 . . . . . . . . 358 1 18 . 1 1 4 4 LYS HA H 1 4.3 . . 1 . . . . . . . . 358 1 19 . 1 1 4 4 LYS HB2 H 1 1.67 . . 2 . . . . . . . . 358 1 20 . 1 1 4 4 LYS HB3 H 1 1.71 . . 2 . . . . . . . . 358 1 21 . 1 1 4 4 LYS HG2 H 1 1.28 . . 1 . . . . . . . . 358 1 22 . 1 1 4 4 LYS HG3 H 1 1.28 . . 1 . . . . . . . . 358 1 23 . 1 1 4 4 LYS HD2 H 1 1.43 . . 1 . . . . . . . . 358 1 24 . 1 1 4 4 LYS HD3 H 1 1.43 . . 1 . . . . . . . . 358 1 25 . 1 1 4 4 LYS HE2 H 1 2.77 . . 1 . . . . . . . . 358 1 26 . 1 1 4 4 LYS HE3 H 1 2.77 . . 1 . . . . . . . . 358 1 27 . 1 1 4 4 LYS HZ1 H 1 7.31 . . 1 . . . . . . . . 358 1 28 . 1 1 4 4 LYS HZ2 H 1 7.31 . . 1 . . . . . . . . 358 1 29 . 1 1 4 4 LYS HZ3 H 1 7.31 . . 1 . . . . . . . . 358 1 30 . 1 1 5 5 CYS H H 1 8.52 . . 1 . . . . . . . . 358 1 31 . 1 1 5 5 CYS HA H 1 5.08 . . 1 . . . . . . . . 358 1 32 . 1 1 5 5 CYS HB2 H 1 3.41 . . 2 . . . . . . . . 358 1 33 . 1 1 5 5 CYS HB3 H 1 2.85 . . 2 . . . . . . . . 358 1 34 . 1 1 6 6 THR H H 1 8.39 . . 1 . . . . . . . . 358 1 35 . 1 1 6 6 THR HA H 1 4.33 . . 1 . . . . . . . . 358 1 36 . 1 1 6 6 THR HB H 1 4.48 . . 1 . . . . . . . . 358 1 37 . 1 1 6 6 THR HG21 H 1 1.23 . . 1 . . . . . . . . 358 1 38 . 1 1 6 6 THR HG22 H 1 1.23 . . 1 . . . . . . . . 358 1 39 . 1 1 6 6 THR HG23 H 1 1.23 . . 1 . . . . . . . . 358 1 40 . 1 1 7 7 LYS H H 1 7.32 . . 1 . . . . . . . . 358 1 41 . 1 1 7 7 LYS HA H 1 4.76 . . 1 . . . . . . . . 358 1 42 . 1 1 7 7 LYS HB2 H 1 1.42 . . 2 . . . . . . . . 358 1 43 . 1 1 7 7 LYS HB3 H 1 1.92 . . 2 . . . . . . . . 358 1 44 . 1 1 7 7 LYS HG2 H 1 1.47 . . 2 . . . . . . . . 358 1 45 . 1 1 7 7 LYS HG3 H 1 1.56 . . 2 . . . . . . . . 358 1 46 . 1 1 7 7 LYS HD2 H 1 1.69 . . 2 . . . . . . . . 358 1 47 . 1 1 7 7 LYS HD3 H 1 1.8 . . 2 . . . . . . . . 358 1 48 . 1 1 7 7 LYS HE2 H 1 3.05 . . 1 . . . . . . . . 358 1 49 . 1 1 7 7 LYS HE3 H 1 3.05 . . 1 . . . . . . . . 358 1 50 . 1 1 7 7 LYS HZ1 H 1 7.56 . . 1 . . . . . . . . 358 1 51 . 1 1 7 7 LYS HZ2 H 1 7.56 . . 1 . . . . . . . . 358 1 52 . 1 1 7 7 LYS HZ3 H 1 7.56 . . 1 . . . . . . . . 358 1 53 . 1 1 8 8 PRO HA H 1 4.27 . . 1 . . . . . . . . 358 1 54 . 1 1 8 8 PRO HB2 H 1 1.83 . . 2 . . . . . . . . 358 1 55 . 1 1 8 8 PRO HB3 H 1 2.28 . . 2 . . . . . . . . 358 1 56 . 1 1 8 8 PRO HG2 H 1 2.03 . . 2 . . . . . . . . 358 1 57 . 1 1 8 8 PRO HG3 H 1 2.07 . . 2 . . . . . . . . 358 1 58 . 1 1 8 8 PRO HD2 H 1 3.87 . . 2 . . . . . . . . 358 1 59 . 1 1 8 8 PRO HD3 H 1 3.66 . . 2 . . . . . . . . 358 1 60 . 1 1 9 9 ASN H H 1 8.63 . . 1 . . . . . . . . 358 1 61 . 1 1 9 9 ASN HA H 1 3.79 . . 1 . . . . . . . . 358 1 62 . 1 1 9 9 ASN HB2 H 1 2.43 . . 2 . . . . . . . . 358 1 63 . 1 1 9 9 ASN HB3 H 1 1.19 . . 2 . . . . . . . . 358 1 64 . 1 1 9 9 ASN HD21 H 1 6.85 . . 2 . . . . . . . . 358 1 65 . 1 1 9 9 ASN HD22 H 1 7.03 . . 2 . . . . . . . . 358 1 66 . 1 1 10 10 GLU H H 1 7.24 . . 1 . . . . . . . . 358 1 67 . 1 1 10 10 GLU HA H 1 5.02 . . 1 . . . . . . . . 358 1 68 . 1 1 10 10 GLU HB2 H 1 1.82 . . 2 . . . . . . . . 358 1 69 . 1 1 10 10 GLU HB3 H 1 1.84 . . 2 . . . . . . . . 358 1 70 . 1 1 10 10 GLU HG2 H 1 2.12 . . 2 . . . . . . . . 358 1 71 . 1 1 10 10 GLU HG3 H 1 2.27 . . 2 . . . . . . . . 358 1 72 . 1 1 11 11 GLN H H 1 8.92 . . 1 . . . . . . . . 358 1 73 . 1 1 11 11 GLN HA H 1 4.84 . . 1 . . . . . . . . 358 1 74 . 1 1 11 11 GLN HB2 H 1 2.05 . . 1 . . . . . . . . 358 1 75 . 1 1 11 11 GLN HB3 H 1 2.05 . . 1 . . . . . . . . 358 1 76 . 1 1 11 11 GLN HG2 H 1 2.33 . . 1 . . . . . . . . 358 1 77 . 1 1 11 11 GLN HG3 H 1 2.33 . . 1 . . . . . . . . 358 1 78 . 1 1 12 12 TRP H H 1 9.3 . . 1 . . . . . . . . 358 1 79 . 1 1 12 12 TRP HA H 1 4.46 . . 1 . . . . . . . . 358 1 80 . 1 1 12 12 TRP HB2 H 1 3.22 . . 1 . . . . . . . . 358 1 81 . 1 1 12 12 TRP HB3 H 1 3.22 . . 1 . . . . . . . . 358 1 82 . 1 1 12 12 TRP HD1 H 1 7.08 . . 1 . . . . . . . . 358 1 83 . 1 1 12 12 TRP HE1 H 1 10.06 . . 1 . . . . . . . . 358 1 84 . 1 1 12 12 TRP HE3 H 1 7.55 . . 1 . . . . . . . . 358 1 85 . 1 1 12 12 TRP HZ2 H 1 7.38 . . 1 . . . . . . . . 358 1 86 . 1 1 12 12 TRP HZ3 H 1 7.1 . . 1 . . . . . . . . 358 1 87 . 1 1 12 12 TRP HH2 H 1 7.16 . . 1 . . . . . . . . 358 1 88 . 1 1 13 13 THR H H 1 7.9 . . 1 . . . . . . . . 358 1 89 . 1 1 13 13 THR HA H 1 4.4 . . 1 . . . . . . . . 358 1 90 . 1 1 13 13 THR HB H 1 3.94 . . 1 . . . . . . . . 358 1 91 . 1 1 13 13 THR HG21 H 1 1.04 . . 1 . . . . . . . . 358 1 92 . 1 1 13 13 THR HG22 H 1 1.04 . . 1 . . . . . . . . 358 1 93 . 1 1 13 13 THR HG23 H 1 1.04 . . 1 . . . . . . . . 358 1 94 . 1 1 14 14 LYS H H 1 8.13 . . 1 . . . . . . . . 358 1 95 . 1 1 14 14 LYS HA H 1 3.65 . . 1 . . . . . . . . 358 1 96 . 1 1 14 14 LYS HB2 H 1 1.82 . . 1 . . . . . . . . 358 1 97 . 1 1 14 14 LYS HB3 H 1 1.82 . . 1 . . . . . . . . 358 1 98 . 1 1 14 14 LYS HG2 H 1 1.49 . . 2 . . . . . . . . 358 1 99 . 1 1 14 14 LYS HG3 H 1 1.55 . . 2 . . . . . . . . 358 1 100 . 1 1 14 14 LYS HD2 H 1 1.81 . . 1 . . . . . . . . 358 1 101 . 1 1 14 14 LYS HD3 H 1 1.81 . . 1 . . . . . . . . 358 1 102 . 1 1 14 14 LYS HE2 H 1 3.12 . . 1 . . . . . . . . 358 1 103 . 1 1 14 14 LYS HE3 H 1 3.12 . . 1 . . . . . . . . 358 1 104 . 1 1 14 14 LYS HZ1 H 1 7.58 . . 1 . . . . . . . . 358 1 105 . 1 1 14 14 LYS HZ2 H 1 7.58 . . 1 . . . . . . . . 358 1 106 . 1 1 14 14 LYS HZ3 H 1 7.58 . . 1 . . . . . . . . 358 1 107 . 1 1 15 15 CYS H H 1 7.96 . . 1 . . . . . . . . 358 1 108 . 1 1 15 15 CYS HA H 1 4.86 . . 1 . . . . . . . . 358 1 109 . 1 1 15 15 CYS HB2 H 1 3.35 . . 2 . . . . . . . . 358 1 110 . 1 1 15 15 CYS HB3 H 1 2.92 . . 2 . . . . . . . . 358 1 111 . 1 1 16 16 GLY H H 1 7.89 . . 1 . . . . . . . . 358 1 112 . 1 1 16 16 GLY HA2 H 1 3.42 . . 2 . . . . . . . . 358 1 113 . 1 1 16 16 GLY HA3 H 1 3.76 . . 2 . . . . . . . . 358 1 114 . 1 1 17 17 GLY H H 1 8.27 . . 1 . . . . . . . . 358 1 115 . 1 1 17 17 GLY HA2 H 1 4.25 . . 2 . . . . . . . . 358 1 116 . 1 1 17 17 GLY HA3 H 1 4.12 . . 2 . . . . . . . . 358 1 117 . 1 1 18 18 CYS H H 1 8.64 . . 1 . . . . . . . . 358 1 118 . 1 1 18 18 CYS HA H 1 4.8 . . 1 . . . . . . . . 358 1 119 . 1 1 18 18 CYS HB2 H 1 3.19 . . 2 . . . . . . . . 358 1 120 . 1 1 18 18 CYS HB3 H 1 3.1 . . 2 . . . . . . . . 358 1 121 . 1 1 19 19 GLU H H 1 8.27 . . 1 . . . . . . . . 358 1 122 . 1 1 19 19 GLU HA H 1 4.46 . . 1 . . . . . . . . 358 1 123 . 1 1 19 19 GLU HB2 H 1 2.04 . . 2 . . . . . . . . 358 1 124 . 1 1 19 19 GLU HB3 H 1 2.18 . . 2 . . . . . . . . 358 1 125 . 1 1 19 19 GLU HG2 H 1 2.44 . . 2 . . . . . . . . 358 1 126 . 1 1 19 19 GLU HG3 H 1 2.67 . . 2 . . . . . . . . 358 1 127 . 1 1 20 20 GLY H H 1 8.68 . . 1 . . . . . . . . 358 1 128 . 1 1 20 20 GLY HA2 H 1 4.46 . . 2 . . . . . . . . 358 1 129 . 1 1 20 20 GLY HA3 H 1 4.07 . . 2 . . . . . . . . 358 1 130 . 1 1 21 21 THR H H 1 8.32 . . 1 . . . . . . . . 358 1 131 . 1 1 21 21 THR HA H 1 5.54 . . 1 . . . . . . . . 358 1 132 . 1 1 21 21 THR HB H 1 4.74 . . 1 . . . . . . . . 358 1 133 . 1 1 21 21 THR HG21 H 1 1.3 . . 1 . . . . . . . . 358 1 134 . 1 1 21 21 THR HG22 H 1 1.3 . . 1 . . . . . . . . 358 1 135 . 1 1 21 21 THR HG23 H 1 1.3 . . 1 . . . . . . . . 358 1 136 . 1 1 22 22 CYS H H 1 7.86 . . 1 . . . . . . . . 358 1 137 . 1 1 22 22 CYS HA H 1 4.74 . . 1 . . . . . . . . 358 1 138 . 1 1 22 22 CYS HB2 H 1 3.07 . . 2 . . . . . . . . 358 1 139 . 1 1 22 22 CYS HB3 H 1 3.26 . . 2 . . . . . . . . 358 1 140 . 1 1 23 23 ALA H H 1 7.98 . . 1 . . . . . . . . 358 1 141 . 1 1 23 23 ALA HA H 1 4.35 . . 1 . . . . . . . . 358 1 142 . 1 1 23 23 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 358 1 143 . 1 1 23 23 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 358 1 144 . 1 1 23 23 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 358 1 145 . 1 1 24 24 GLN H H 1 7.59 . . 1 . . . . . . . . 358 1 146 . 1 1 24 24 GLN HA H 1 4.38 . . 1 . . . . . . . . 358 1 147 . 1 1 24 24 GLN HB2 H 1 1.91 . . 2 . . . . . . . . 358 1 148 . 1 1 24 24 GLN HB3 H 1 1.99 . . 2 . . . . . . . . 358 1 149 . 1 1 24 24 GLN HG2 H 1 1.82 . . 2 . . . . . . . . 358 1 150 . 1 1 24 24 GLN HG3 H 1 2.26 . . 2 . . . . . . . . 358 1 151 . 1 1 24 24 GLN HE21 H 1 6.85 . . 2 . . . . . . . . 358 1 152 . 1 1 24 24 GLN HE22 H 1 7.46 . . 2 . . . . . . . . 358 1 153 . 1 1 25 25 LYS H H 1 8.31 . . 1 . . . . . . . . 358 1 154 . 1 1 25 25 LYS HA H 1 4.06 . . 1 . . . . . . . . 358 1 155 . 1 1 25 25 LYS HB2 H 1 1.43 . . 1 . . . . . . . . 358 1 156 . 1 1 25 25 LYS HB3 H 1 1.43 . . 1 . . . . . . . . 358 1 157 . 1 1 25 25 LYS HG2 H 1 1.01 . . 1 . . . . . . . . 358 1 158 . 1 1 25 25 LYS HG3 H 1 1.01 . . 1 . . . . . . . . 358 1 159 . 1 1 25 25 LYS HD2 H 1 1.17 . . 1 . . . . . . . . 358 1 160 . 1 1 25 25 LYS HD3 H 1 1.17 . . 1 . . . . . . . . 358 1 161 . 1 1 25 25 LYS HE2 H 1 2.7 . . 2 . . . . . . . . 358 1 162 . 1 1 25 25 LYS HE3 H 1 2.66 . . 2 . . . . . . . . 358 1 163 . 1 1 25 25 LYS HZ1 H 1 7.41 . . 1 . . . . . . . . 358 1 164 . 1 1 25 25 LYS HZ2 H 1 7.41 . . 1 . . . . . . . . 358 1 165 . 1 1 25 25 LYS HZ3 H 1 7.41 . . 1 . . . . . . . . 358 1 166 . 1 1 26 26 ILE H H 1 7.65 . . 1 . . . . . . . . 358 1 167 . 1 1 26 26 ILE HA H 1 4.22 . . 1 . . . . . . . . 358 1 168 . 1 1 26 26 ILE HB H 1 1.75 . . 1 . . . . . . . . 358 1 169 . 1 1 26 26 ILE HG12 H 1 1.08 . . 2 . . . . . . . . 358 1 170 . 1 1 26 26 ILE HG13 H 1 1.36 . . 2 . . . . . . . . 358 1 171 . 1 1 26 26 ILE HG21 H 1 .79 . . 1 . . . . . . . . 358 1 172 . 1 1 26 26 ILE HG22 H 1 .79 . . 1 . . . . . . . . 358 1 173 . 1 1 26 26 ILE HG23 H 1 .79 . . 1 . . . . . . . . 358 1 174 . 1 1 26 26 ILE HD11 H 1 .79 . . 1 . . . . . . . . 358 1 175 . 1 1 26 26 ILE HD12 H 1 .79 . . 1 . . . . . . . . 358 1 176 . 1 1 26 26 ILE HD13 H 1 .79 . . 1 . . . . . . . . 358 1 177 . 1 1 27 27 VAL H H 1 8.13 . . 1 . . . . . . . . 358 1 178 . 1 1 27 27 VAL HA H 1 4.52 . . 1 . . . . . . . . 358 1 179 . 1 1 27 27 VAL HB H 1 2 . . 1 . . . . . . . . 358 1 180 . 1 1 27 27 VAL HG11 H 1 .9 . . 2 . . . . . . . . 358 1 181 . 1 1 27 27 VAL HG12 H 1 .9 . . 2 . . . . . . . . 358 1 182 . 1 1 27 27 VAL HG13 H 1 .9 . . 2 . . . . . . . . 358 1 183 . 1 1 27 27 VAL HG21 H 1 .97 . . 2 . . . . . . . . 358 1 184 . 1 1 27 27 VAL HG22 H 1 .97 . . 2 . . . . . . . . 358 1 185 . 1 1 27 27 VAL HG23 H 1 .97 . . 2 . . . . . . . . 358 1 186 . 1 1 28 28 PRO HA H 1 4.4 . . 1 . . . . . . . . 358 1 187 . 1 1 28 28 PRO HB2 H 1 1.97 . . 2 . . . . . . . . 358 1 188 . 1 1 28 28 PRO HB3 H 1 2.27 . . 2 . . . . . . . . 358 1 189 . 1 1 28 28 PRO HG2 H 1 2 . . 2 . . . . . . . . 358 1 190 . 1 1 28 28 PRO HG3 H 1 2.14 . . 2 . . . . . . . . 358 1 191 . 1 1 28 28 PRO HD2 H 1 3.82 . . 2 . . . . . . . . 358 1 192 . 1 1 28 28 PRO HD3 H 1 3.7 . . 2 . . . . . . . . 358 1 193 . 1 1 29 29 CYS H H 1 8.43 . . 1 . . . . . . . . 358 1 194 . 1 1 29 29 CYS HA H 1 4.92 . . 1 . . . . . . . . 358 1 195 . 1 1 29 29 CYS HB2 H 1 3.03 . . 2 . . . . . . . . 358 1 196 . 1 1 29 29 CYS HB3 H 1 3.21 . . 2 . . . . . . . . 358 1 197 . 1 1 30 30 THR H H 1 8.03 . . 1 . . . . . . . . 358 1 198 . 1 1 30 30 THR HA H 1 4.46 . . 1 . . . . . . . . 358 1 199 . 1 1 30 30 THR HB H 1 4.46 . . 1 . . . . . . . . 358 1 200 . 1 1 30 30 THR HG21 H 1 1.28 . . 1 . . . . . . . . 358 1 201 . 1 1 30 30 THR HG22 H 1 1.28 . . 1 . . . . . . . . 358 1 202 . 1 1 30 30 THR HG23 H 1 1.28 . . 1 . . . . . . . . 358 1 203 . 1 1 31 31 ARG H H 1 8.33 . . 1 . . . . . . . . 358 1 204 . 1 1 31 31 ARG HA H 1 4.29 . . 1 . . . . . . . . 358 1 205 . 1 1 31 31 ARG HB2 H 1 1.81 . . 2 . . . . . . . . 358 1 206 . 1 1 31 31 ARG HB3 H 1 1.97 . . 2 . . . . . . . . 358 1 207 . 1 1 31 31 ARG HG2 H 1 1.69 . . 2 . . . . . . . . 358 1 208 . 1 1 31 31 ARG HG3 H 1 1.73 . . 2 . . . . . . . . 358 1 209 . 1 1 31 31 ARG HD2 H 1 3.25 . . 1 . . . . . . . . 358 1 210 . 1 1 31 31 ARG HD3 H 1 3.25 . . 1 . . . . . . . . 358 1 211 . 1 1 31 31 ARG HE H 1 7.16 . . 1 . . . . . . . . 358 1 212 . 1 1 32 32 GLU H H 1 7.8 . . 1 . . . . . . . . 358 1 213 . 1 1 32 32 GLU HA H 1 4.37 . . 1 . . . . . . . . 358 1 214 . 1 1 32 32 GLU HB2 H 1 1.97 . . 2 . . . . . . . . 358 1 215 . 1 1 32 32 GLU HB3 H 1 2.04 . . 2 . . . . . . . . 358 1 216 . 1 1 32 32 GLU HG2 H 1 2.44 . . 1 . . . . . . . . 358 1 217 . 1 1 32 32 GLU HG3 H 1 2.44 . . 1 . . . . . . . . 358 1 218 . 1 1 33 33 CYS H H 1 8.56 . . 1 . . . . . . . . 358 1 219 . 1 1 33 33 CYS HA H 1 4.56 . . 1 . . . . . . . . 358 1 220 . 1 1 33 33 CYS HB2 H 1 2.99 . . 2 . . . . . . . . 358 1 221 . 1 1 33 33 CYS HB3 H 1 3.25 . . 2 . . . . . . . . 358 1 222 . 1 1 34 34 LYS H H 1 8.45 . . 1 . . . . . . . . 358 1 223 . 1 1 34 34 LYS HA H 1 4.59 . . 1 . . . . . . . . 358 1 224 . 1 1 34 34 LYS HB2 H 1 1.2 . . 2 . . . . . . . . 358 1 225 . 1 1 34 34 LYS HB3 H 1 2.05 . . 2 . . . . . . . . 358 1 226 . 1 1 34 34 LYS HG2 H 1 1.49 . . 2 . . . . . . . . 358 1 227 . 1 1 34 34 LYS HG3 H 1 1.51 . . 2 . . . . . . . . 358 1 228 . 1 1 34 34 LYS HD2 H 1 1.71 . . 1 . . . . . . . . 358 1 229 . 1 1 34 34 LYS HD3 H 1 1.71 . . 1 . . . . . . . . 358 1 230 . 1 1 34 34 LYS HE2 H 1 3.03 . . 1 . . . . . . . . 358 1 231 . 1 1 34 34 LYS HE3 H 1 3.03 . . 1 . . . . . . . . 358 1 232 . 1 1 34 34 LYS HZ1 H 1 7.4 . . 1 . . . . . . . . 358 1 233 . 1 1 34 34 LYS HZ2 H 1 7.4 . . 1 . . . . . . . . 358 1 234 . 1 1 34 34 LYS HZ3 H 1 7.4 . . 1 . . . . . . . . 358 1 235 . 1 1 35 35 PRO HA H 1 4.62 . . 1 . . . . . . . . 358 1 236 . 1 1 35 35 PRO HB2 H 1 1.74 . . 2 . . . . . . . . 358 1 237 . 1 1 35 35 PRO HB3 H 1 2.54 . . 2 . . . . . . . . 358 1 238 . 1 1 35 35 PRO HG2 H 1 2.04 . . 2 . . . . . . . . 358 1 239 . 1 1 35 35 PRO HG3 H 1 2.18 . . 2 . . . . . . . . 358 1 240 . 1 1 35 35 PRO HD2 H 1 3.83 . . 2 . . . . . . . . 358 1 241 . 1 1 35 35 PRO HD3 H 1 3.57 . . 2 . . . . . . . . 358 1 242 . 1 1 36 36 PRO HA H 1 4.22 . . 1 . . . . . . . . 358 1 243 . 1 1 36 36 PRO HB2 H 1 1.64 . . 2 . . . . . . . . 358 1 244 . 1 1 36 36 PRO HB3 H 1 1.96 . . 2 . . . . . . . . 358 1 245 . 1 1 36 36 PRO HG2 H 1 2.11 . . 2 . . . . . . . . 358 1 246 . 1 1 36 36 PRO HG3 H 1 2.27 . . 2 . . . . . . . . 358 1 247 . 1 1 36 36 PRO HD2 H 1 3.93 . . 2 . . . . . . . . 358 1 248 . 1 1 36 36 PRO HD3 H 1 3.66 . . 2 . . . . . . . . 358 1 249 . 1 1 37 37 ARG H H 1 7.26 . . 1 . . . . . . . . 358 1 250 . 1 1 37 37 ARG HA H 1 4.27 . . 1 . . . . . . . . 358 1 251 . 1 1 37 37 ARG HB2 H 1 1.69 . . 2 . . . . . . . . 358 1 252 . 1 1 37 37 ARG HB3 H 1 2 . . 2 . . . . . . . . 358 1 253 . 1 1 37 37 ARG HG2 H 1 1.3 . . 2 . . . . . . . . 358 1 254 . 1 1 37 37 ARG HG3 H 1 1.48 . . 2 . . . . . . . . 358 1 255 . 1 1 37 37 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 358 1 256 . 1 1 37 37 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 358 1 257 . 1 1 37 37 ARG HE H 1 6.99 . . 1 . . . . . . . . 358 1 258 . 1 1 38 38 CYS H H 1 8.68 . . 1 . . . . . . . . 358 1 259 . 1 1 38 38 CYS HA H 1 4.85 . . 1 . . . . . . . . 358 1 260 . 1 1 38 38 CYS HB2 H 1 3.19 . . 2 . . . . . . . . 358 1 261 . 1 1 38 38 CYS HB3 H 1 2.76 . . 2 . . . . . . . . 358 1 262 . 1 1 39 39 GLU H H 1 8.61 . . 1 . . . . . . . . 358 1 263 . 1 1 39 39 GLU HA H 1 4.85 . . 1 . . . . . . . . 358 1 264 . 1 1 39 39 GLU HB2 H 1 2.02 . . 1 . . . . . . . . 358 1 265 . 1 1 39 39 GLU HB3 H 1 2.02 . . 1 . . . . . . . . 358 1 266 . 1 1 39 39 GLU HG2 H 1 2.27 . . 2 . . . . . . . . 358 1 267 . 1 1 39 39 GLU HG3 H 1 2.35 . . 2 . . . . . . . . 358 1 268 . 1 1 40 40 CYS H H 1 9.23 . . 1 . . . . . . . . 358 1 269 . 1 1 40 40 CYS HA H 1 5.03 . . 1 . . . . . . . . 358 1 270 . 1 1 40 40 CYS HB2 H 1 2.84 . . 2 . . . . . . . . 358 1 271 . 1 1 40 40 CYS HB3 H 1 2.56 . . 2 . . . . . . . . 358 1 272 . 1 1 41 41 ILE H H 1 7.86 . . 1 . . . . . . . . 358 1 273 . 1 1 41 41 ILE HA H 1 4.08 . . 1 . . . . . . . . 358 1 274 . 1 1 41 41 ILE HB H 1 1.87 . . 1 . . . . . . . . 358 1 275 . 1 1 41 41 ILE HG12 H 1 .88 . . 2 . . . . . . . . 358 1 276 . 1 1 41 41 ILE HG13 H 1 1.44 . . 2 . . . . . . . . 358 1 277 . 1 1 41 41 ILE HG21 H 1 1.06 . . 1 . . . . . . . . 358 1 278 . 1 1 41 41 ILE HG22 H 1 1.06 . . 1 . . . . . . . . 358 1 279 . 1 1 41 41 ILE HG23 H 1 1.06 . . 1 . . . . . . . . 358 1 280 . 1 1 41 41 ILE HD11 H 1 .77 . . 1 . . . . . . . . 358 1 281 . 1 1 41 41 ILE HD12 H 1 .77 . . 1 . . . . . . . . 358 1 282 . 1 1 41 41 ILE HD13 H 1 .77 . . 1 . . . . . . . . 358 1 283 . 1 1 42 42 ALA H H 1 8.37 . . 1 . . . . . . . . 358 1 284 . 1 1 42 42 ALA HA H 1 4.57 . . 1 . . . . . . . . 358 1 285 . 1 1 42 42 ALA HB1 H 1 1.67 . . 1 . . . . . . . . 358 1 286 . 1 1 42 42 ALA HB2 H 1 1.67 . . 1 . . . . . . . . 358 1 287 . 1 1 42 42 ALA HB3 H 1 1.67 . . 1 . . . . . . . . 358 1 288 . 1 1 43 43 SER H H 1 8.9 . . 1 . . . . . . . . 358 1 289 . 1 1 43 43 SER HA H 1 4.24 . . 1 . . . . . . . . 358 1 290 . 1 1 43 43 SER HB2 H 1 3.98 . . 2 . . . . . . . . 358 1 291 . 1 1 43 43 SER HB3 H 1 4.06 . . 2 . . . . . . . . 358 1 292 . 1 1 44 44 ALA H H 1 7.13 . . 1 . . . . . . . . 358 1 293 . 1 1 44 44 ALA HA H 1 4.74 . . 1 . . . . . . . . 358 1 294 . 1 1 44 44 ALA HB1 H 1 1.65 . . 1 . . . . . . . . 358 1 295 . 1 1 44 44 ALA HB2 H 1 1.65 . . 1 . . . . . . . . 358 1 296 . 1 1 44 44 ALA HB3 H 1 1.65 . . 1 . . . . . . . . 358 1 297 . 1 1 45 45 GLY H H 1 8.01 . . 1 . . . . . . . . 358 1 298 . 1 1 45 45 GLY HA2 H 1 4.12 . . 2 . . . . . . . . 358 1 299 . 1 1 45 45 GLY HA3 H 1 3.75 . . 2 . . . . . . . . 358 1 300 . 1 1 46 46 PHE H H 1 7.49 . . 1 . . . . . . . . 358 1 301 . 1 1 46 46 PHE HA H 1 5.09 . . 1 . . . . . . . . 358 1 302 . 1 1 46 46 PHE HB2 H 1 2.63 . . 2 . . . . . . . . 358 1 303 . 1 1 46 46 PHE HB3 H 1 2.94 . . 2 . . . . . . . . 358 1 304 . 1 1 46 46 PHE HD1 H 1 7.04 . . 1 . . . . . . . . 358 1 305 . 1 1 46 46 PHE HD2 H 1 7.04 . . 1 . . . . . . . . 358 1 306 . 1 1 46 46 PHE HE1 H 1 7.32 . . 1 . . . . . . . . 358 1 307 . 1 1 46 46 PHE HE2 H 1 7.32 . . 1 . . . . . . . . 358 1 308 . 1 1 46 46 PHE HZ H 1 7.25 . . 1 . . . . . . . . 358 1 309 . 1 1 47 47 VAL H H 1 9.43 . . 1 . . . . . . . . 358 1 310 . 1 1 47 47 VAL HA H 1 4.41 . . 1 . . . . . . . . 358 1 311 . 1 1 47 47 VAL HB H 1 1.63 . . 1 . . . . . . . . 358 1 312 . 1 1 47 47 VAL HG11 H 1 .71 . . 2 . . . . . . . . 358 1 313 . 1 1 47 47 VAL HG12 H 1 .71 . . 2 . . . . . . . . 358 1 314 . 1 1 47 47 VAL HG13 H 1 .71 . . 2 . . . . . . . . 358 1 315 . 1 1 47 47 VAL HG21 H 1 .91 . . 2 . . . . . . . . 358 1 316 . 1 1 47 47 VAL HG22 H 1 .91 . . 2 . . . . . . . . 358 1 317 . 1 1 47 47 VAL HG23 H 1 .91 . . 2 . . . . . . . . 358 1 318 . 1 1 48 48 ARG H H 1 8.54 . . 1 . . . . . . . . 358 1 319 . 1 1 48 48 ARG HA H 1 4.86 . . 1 . . . . . . . . 358 1 320 . 1 1 48 48 ARG HB2 H 1 1.82 . . 2 . . . . . . . . 358 1 321 . 1 1 48 48 ARG HB3 H 1 1.94 . . 2 . . . . . . . . 358 1 322 . 1 1 48 48 ARG HG2 H 1 1.71 . . 2 . . . . . . . . 358 1 323 . 1 1 48 48 ARG HG3 H 1 1.82 . . 2 . . . . . . . . 358 1 324 . 1 1 48 48 ARG HD2 H 1 2.94 . . 2 . . . . . . . . 358 1 325 . 1 1 48 48 ARG HD3 H 1 3.07 . . 2 . . . . . . . . 358 1 326 . 1 1 48 48 ARG HE H 1 7.86 . . 1 . . . . . . . . 358 1 327 . 1 1 49 49 ASP H H 1 8.98 . . 1 . . . . . . . . 358 1 328 . 1 1 49 49 ASP HA H 1 4.92 . . 1 . . . . . . . . 358 1 329 . 1 1 49 49 ASP HB2 H 1 2.9 . . 2 . . . . . . . . 358 1 330 . 1 1 49 49 ASP HB3 H 1 3.82 . . 2 . . . . . . . . 358 1 331 . 1 1 50 50 ALA H H 1 9.03 . . 1 . . . . . . . . 358 1 332 . 1 1 50 50 ALA HA H 1 4.16 . . 1 . . . . . . . . 358 1 333 . 1 1 50 50 ALA HB1 H 1 1.5 . . 1 . . . . . . . . 358 1 334 . 1 1 50 50 ALA HB2 H 1 1.5 . . 1 . . . . . . . . 358 1 335 . 1 1 50 50 ALA HB3 H 1 1.5 . . 1 . . . . . . . . 358 1 336 . 1 1 51 51 GLN H H 1 7.6 . . 1 . . . . . . . . 358 1 337 . 1 1 51 51 GLN HA H 1 4.34 . . 1 . . . . . . . . 358 1 338 . 1 1 51 51 GLN HB2 H 1 2.09 . . 2 . . . . . . . . 358 1 339 . 1 1 51 51 GLN HB3 H 1 2.25 . . 2 . . . . . . . . 358 1 340 . 1 1 51 51 GLN HG2 H 1 2.41 . . 2 . . . . . . . . 358 1 341 . 1 1 51 51 GLN HG3 H 1 2.55 . . 2 . . . . . . . . 358 1 342 . 1 1 52 52 GLY H H 1 8.17 . . 1 . . . . . . . . 358 1 343 . 1 1 52 52 GLY HA2 H 1 4.34 . . 2 . . . . . . . . 358 1 344 . 1 1 52 52 GLY HA3 H 1 3.64 . . 2 . . . . . . . . 358 1 345 . 1 1 53 53 ASN H H 1 7.85 . . 1 . . . . . . . . 358 1 346 . 1 1 53 53 ASN HA H 1 4.95 . . 1 . . . . . . . . 358 1 347 . 1 1 53 53 ASN HB2 H 1 2.64 . . 2 . . . . . . . . 358 1 348 . 1 1 53 53 ASN HB3 H 1 2.74 . . 2 . . . . . . . . 358 1 349 . 1 1 53 53 ASN HD21 H 1 7.13 . . 2 . . . . . . . . 358 1 350 . 1 1 53 53 ASN HD22 H 1 7.76 . . 2 . . . . . . . . 358 1 351 . 1 1 54 54 CYS H H 1 9.2 . . 1 . . . . . . . . 358 1 352 . 1 1 54 54 CYS HA H 1 5.44 . . 1 . . . . . . . . 358 1 353 . 1 1 54 54 CYS HB2 H 1 2.9 . . 2 . . . . . . . . 358 1 354 . 1 1 54 54 CYS HB3 H 1 2.65 . . 2 . . . . . . . . 358 1 355 . 1 1 55 55 ILE H H 1 9.63 . . 1 . . . . . . . . 358 1 356 . 1 1 55 55 ILE HA H 1 4.99 . . 1 . . . . . . . . 358 1 357 . 1 1 55 55 ILE HB H 1 1.97 . . 1 . . . . . . . . 358 1 358 . 1 1 55 55 ILE HG12 H 1 .97 . . 2 . . . . . . . . 358 1 359 . 1 1 55 55 ILE HG13 H 1 1.4 . . 2 . . . . . . . . 358 1 360 . 1 1 55 55 ILE HG21 H 1 .89 . . 1 . . . . . . . . 358 1 361 . 1 1 55 55 ILE HG22 H 1 .89 . . 1 . . . . . . . . 358 1 362 . 1 1 55 55 ILE HG23 H 1 .89 . . 1 . . . . . . . . 358 1 363 . 1 1 55 55 ILE HD11 H 1 .88 . . 1 . . . . . . . . 358 1 364 . 1 1 55 55 ILE HD12 H 1 .88 . . 1 . . . . . . . . 358 1 365 . 1 1 55 55 ILE HD13 H 1 .88 . . 1 . . . . . . . . 358 1 366 . 1 1 56 56 LYS H H 1 8.73 . . 1 . . . . . . . . 358 1 367 . 1 1 56 56 LYS HA H 1 3.98 . . 1 . . . . . . . . 358 1 368 . 1 1 56 56 LYS HB2 H 1 1.63 . . 2 . . . . . . . . 358 1 369 . 1 1 56 56 LYS HB3 H 1 1.69 . . 2 . . . . . . . . 358 1 370 . 1 1 56 56 LYS HG2 H 1 1 . . 2 . . . . . . . . 358 1 371 . 1 1 56 56 LYS HG3 H 1 1.34 . . 2 . . . . . . . . 358 1 372 . 1 1 56 56 LYS HD2 H 1 1.35 . . 1 . . . . . . . . 358 1 373 . 1 1 56 56 LYS HD3 H 1 1.35 . . 1 . . . . . . . . 358 1 374 . 1 1 56 56 LYS HE2 H 1 2.85 . . 1 . . . . . . . . 358 1 375 . 1 1 56 56 LYS HE3 H 1 2.85 . . 1 . . . . . . . . 358 1 376 . 1 1 56 56 LYS HZ1 H 1 7.4 . . 1 . . . . . . . . 358 1 377 . 1 1 56 56 LYS HZ2 H 1 7.4 . . 1 . . . . . . . . 358 1 378 . 1 1 56 56 LYS HZ3 H 1 7.4 . . 1 . . . . . . . . 358 1 379 . 1 1 57 57 PHE H H 1 8.49 . . 1 . . . . . . . . 358 1 380 . 1 1 57 57 PHE HA H 1 4.42 . . 1 . . . . . . . . 358 1 381 . 1 1 57 57 PHE HB2 H 1 2.96 . . 2 . . . . . . . . 358 1 382 . 1 1 57 57 PHE HB3 H 1 3.14 . . 2 . . . . . . . . 358 1 383 . 1 1 57 57 PHE HD1 H 1 7.26 . . 1 . . . . . . . . 358 1 384 . 1 1 57 57 PHE HD2 H 1 7.26 . . 1 . . . . . . . . 358 1 385 . 1 1 57 57 PHE HE1 H 1 7.44 . . 1 . . . . . . . . 358 1 386 . 1 1 57 57 PHE HE2 H 1 7.44 . . 1 . . . . . . . . 358 1 387 . 1 1 57 57 PHE HZ H 1 7.38 . . 1 . . . . . . . . 358 1 388 . 1 1 58 58 GLU H H 1 8.38 . . 1 . . . . . . . . 358 1 389 . 1 1 58 58 GLU HA H 1 4.04 . . 1 . . . . . . . . 358 1 390 . 1 1 58 58 GLU HB2 H 1 1.97 . . 2 . . . . . . . . 358 1 391 . 1 1 58 58 GLU HB3 H 1 2.04 . . 2 . . . . . . . . 358 1 392 . 1 1 58 58 GLU HG2 H 1 2.34 . . 2 . . . . . . . . 358 1 393 . 1 1 58 58 GLU HG3 H 1 2.44 . . 2 . . . . . . . . 358 1 394 . 1 1 59 59 ASP H H 1 8.2 . . 1 . . . . . . . . 358 1 395 . 1 1 59 59 ASP HA H 1 4.85 . . 1 . . . . . . . . 358 1 396 . 1 1 59 59 ASP HB2 H 1 2.88 . . 2 . . . . . . . . 358 1 397 . 1 1 59 59 ASP HB3 H 1 3.2 . . 2 . . . . . . . . 358 1 398 . 1 1 60 60 ASP H H 1 7.54 . . 1 . . . . . . . . 358 1 399 . 1 1 60 60 ASP HA H 1 4.47 . . 1 . . . . . . . . 358 1 400 . 1 1 60 60 ASP HB2 H 1 2.88 . . 2 . . . . . . . . 358 1 401 . 1 1 60 60 ASP HB3 H 1 3.06 . . 2 . . . . . . . . 358 1 402 . 1 1 61 61 PRO HA H 1 4.47 . . 1 . . . . . . . . 358 1 403 . 1 1 61 61 PRO HB2 H 1 1.99 . . 2 . . . . . . . . 358 1 404 . 1 1 61 61 PRO HB3 H 1 2.37 . . 2 . . . . . . . . 358 1 405 . 1 1 61 61 PRO HG2 H 1 2.15 . . 1 . . . . . . . . 358 1 406 . 1 1 61 61 PRO HG3 H 1 2.15 . . 1 . . . . . . . . 358 1 407 . 1 1 61 61 PRO HD2 H 1 3.82 . . 2 . . . . . . . . 358 1 408 . 1 1 61 61 PRO HD3 H 1 3.93 . . 2 . . . . . . . . 358 1 409 . 1 1 62 62 LYS H H 1 8.45 . . 1 . . . . . . . . 358 1 410 . 1 1 62 62 LYS HA H 1 4.36 . . 1 . . . . . . . . 358 1 411 . 1 1 62 62 LYS HB2 H 1 1.79 . . 2 . . . . . . . . 358 1 412 . 1 1 62 62 LYS HB3 H 1 1.95 . . 2 . . . . . . . . 358 1 413 . 1 1 62 62 LYS HG2 H 1 1.49 . . 1 . . . . . . . . 358 1 414 . 1 1 62 62 LYS HG3 H 1 1.49 . . 1 . . . . . . . . 358 1 415 . 1 1 62 62 LYS HD2 H 1 1.62 . . 1 . . . . . . . . 358 1 416 . 1 1 62 62 LYS HD3 H 1 1.62 . . 1 . . . . . . . . 358 1 417 . 1 1 62 62 LYS HE2 H 1 3.03 . . 1 . . . . . . . . 358 1 418 . 1 1 62 62 LYS HE3 H 1 3.03 . . 1 . . . . . . . . 358 1 419 . 1 1 62 62 LYS HZ1 H 1 7.47 . . 1 . . . . . . . . 358 1 420 . 1 1 62 62 LYS HZ2 H 1 7.47 . . 1 . . . . . . . . 358 1 421 . 1 1 62 62 LYS HZ3 H 1 7.47 . . 1 . . . . . . . . 358 1 stop_ save_