data_5769 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5769 _Entry.Title ; Solution structure of apo-CopAS46V from Bacillus subtilis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-04-11 _Entry.Accession_date 2003-04-11 _Entry.Last_release_date 2003-09-08 _Entry.Original_release_date 2003-09-08 _Entry.Origination author _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 L. Banci . . . 5769 2 I. Bertini . . . 5769 3 S. Ciofi-Baffoni . . . 5769 4 L. Gonnelli . . . 5769 5 X. Su . C. . 5769 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5769 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 463 5769 '15N chemical shifts' 77 5769 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 . . 2003-09-08 2003-04-11 original author . 5769 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5768 'complex form with copper ion' 5769 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5769 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22770441 _Citation.DOI . _Citation.PubMed_ID 12888353 _Citation.Full_citation . _Citation.Title ; A Core Mutation Affecting the Folding Properties of a Soluble Domain of the ATPase Protein CopA from Bacillus subtilis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 331 _Citation.Journal_issue 2 _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 473 _Citation.Page_last 484 _Citation.Year 2003 _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 L. Banci . . . 5769 1 2 I. Bertini . . . 5769 1 3 S. Ciofi-Baffoni . . . 5769 1 4 L. Gonnelli . . . 5769 1 5 X. Su . C. . 5769 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CopA 5769 1 'P-type ATPase' 5769 1 mutation 5769 1 NMR 5769 1 folding 5769 1 'Copper complex' 5769 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CopA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CopA _Assembly.Entry_ID 5769 _Assembly.ID 1 _Assembly.Name 'Potential copper-transporting ATPase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5769 1 stop_ 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 CopA 1 $CopA . . . native . . . . . 5769 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1OQ3 . . . . . . 5769 1 . PDB 1OPZ . . . . . . 5769 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Potential copper-transporting ATPase' system 5769 1 CopA abbreviation 5769 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CopA _Entity.Sf_category entity _Entity.Sf_framecode CopA _Entity.Entry_ID 5769 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'CPx-type ATPase CopA' _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 ; MLSEQKEIAMQVSGMTCAAC AARIEKGLKRMPGVTDANVN LATETVNVIYDPAETGTAAI QEKIEKLGYHVVIEGR ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 BMRB 5768 . CopA_mutation . . . . . 100.00 76 100.00 100.00 7.47e-47 . . . . 5769 1 2 no PDB 1OPZ . "A Core Mutation Affecting The Folding Properties Of A Soluble Domain Of The Atpase Protein Copa From Bacillus Subtilis" . . . . . 100.00 76 100.00 100.00 7.47e-47 . . . . 5769 1 3 no PDB 1OQ3 . "A Core Mutation Affecting The Folding Properties Of A Soluble Domain Of The Atpase Protein Copa From Bacillus Subtilis" . . . . . 100.00 76 100.00 100.00 7.47e-47 . . . . 5769 1 4 no PDB 1OQ6 . "Solution Structure Of Copper-s46v Copa From Bacillus Subtilis" . . . . . 100.00 76 100.00 100.00 7.47e-47 . . . . 5769 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CPx-type ATPase CopA' common 5769 1 S46V variant 5769 1 CopA abbreviation 5769 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 . MET . 5769 1 2 . LEU . 5769 1 3 . SER . 5769 1 4 . GLU . 5769 1 5 . GLN . 5769 1 6 . LYS . 5769 1 7 . GLU . 5769 1 8 . ILE . 5769 1 9 . ALA . 5769 1 10 . MET . 5769 1 11 . GLN . 5769 1 12 . VAL . 5769 1 13 . SER . 5769 1 14 . GLY . 5769 1 15 . MET . 5769 1 16 . THR . 5769 1 17 . CYS . 5769 1 18 . ALA . 5769 1 19 . ALA . 5769 1 20 . CYS . 5769 1 21 . ALA . 5769 1 22 . ALA . 5769 1 23 . ARG . 5769 1 24 . ILE . 5769 1 25 . GLU . 5769 1 26 . LYS . 5769 1 27 . GLY . 5769 1 28 . LEU . 5769 1 29 . LYS . 5769 1 30 . ARG . 5769 1 31 . MET . 5769 1 32 . PRO . 5769 1 33 . GLY . 5769 1 34 . VAL . 5769 1 35 . THR . 5769 1 36 . ASP . 5769 1 37 . ALA . 5769 1 38 . ASN . 5769 1 39 . VAL . 5769 1 40 . ASN . 5769 1 41 . LEU . 5769 1 42 . ALA . 5769 1 43 . THR . 5769 1 44 . GLU . 5769 1 45 . THR . 5769 1 46 . VAL . 5769 1 47 . ASN . 5769 1 48 . VAL . 5769 1 49 . ILE . 5769 1 50 . TYR . 5769 1 51 . ASP . 5769 1 52 . PRO . 5769 1 53 . ALA . 5769 1 54 . GLU . 5769 1 55 . THR . 5769 1 56 . GLY . 5769 1 57 . THR . 5769 1 58 . ALA . 5769 1 59 . ALA . 5769 1 60 . ILE . 5769 1 61 . GLN . 5769 1 62 . GLU . 5769 1 63 . LYS . 5769 1 64 . ILE . 5769 1 65 . GLU . 5769 1 66 . LYS . 5769 1 67 . LEU . 5769 1 68 . GLY . 5769 1 69 . TYR . 5769 1 70 . HIS . 5769 1 71 . VAL . 5769 1 72 . VAL . 5769 1 73 . ILE . 5769 1 74 . GLU . 5769 1 75 . GLY . 5769 1 76 . ARG . 5769 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 . MET 1 1 5769 1 . LEU 2 2 5769 1 . SER 3 3 5769 1 . GLU 4 4 5769 1 . GLN 5 5 5769 1 . LYS 6 6 5769 1 . GLU 7 7 5769 1 . ILE 8 8 5769 1 . ALA 9 9 5769 1 . MET 10 10 5769 1 . GLN 11 11 5769 1 . VAL 12 12 5769 1 . SER 13 13 5769 1 . GLY 14 14 5769 1 . MET 15 15 5769 1 . THR 16 16 5769 1 . CYS 17 17 5769 1 . ALA 18 18 5769 1 . ALA 19 19 5769 1 . CYS 20 20 5769 1 . ALA 21 21 5769 1 . ALA 22 22 5769 1 . ARG 23 23 5769 1 . ILE 24 24 5769 1 . GLU 25 25 5769 1 . LYS 26 26 5769 1 . GLY 27 27 5769 1 . LEU 28 28 5769 1 . LYS 29 29 5769 1 . ARG 30 30 5769 1 . MET 31 31 5769 1 . PRO 32 32 5769 1 . GLY 33 33 5769 1 . VAL 34 34 5769 1 . THR 35 35 5769 1 . ASP 36 36 5769 1 . ALA 37 37 5769 1 . ASN 38 38 5769 1 . VAL 39 39 5769 1 . ASN 40 40 5769 1 . LEU 41 41 5769 1 . ALA 42 42 5769 1 . THR 43 43 5769 1 . GLU 44 44 5769 1 . THR 45 45 5769 1 . VAL 46 46 5769 1 . ASN 47 47 5769 1 . VAL 48 48 5769 1 . ILE 49 49 5769 1 . TYR 50 50 5769 1 . ASP 51 51 5769 1 . PRO 52 52 5769 1 . ALA 53 53 5769 1 . GLU 54 54 5769 1 . THR 55 55 5769 1 . GLY 56 56 5769 1 . THR 57 57 5769 1 . ALA 58 58 5769 1 . ALA 59 59 5769 1 . ILE 60 60 5769 1 . GLN 61 61 5769 1 . GLU 62 62 5769 1 . LYS 63 63 5769 1 . ILE 64 64 5769 1 . GLU 65 65 5769 1 . LYS 66 66 5769 1 . LEU 67 67 5769 1 . GLY 68 68 5769 1 . TYR 69 69 5769 1 . HIS 70 70 5769 1 . VAL 71 71 5769 1 . VAL 72 72 5769 1 . ILE 73 73 5769 1 . GLU 74 74 5769 1 . GLY 75 75 5769 1 . ARG 76 76 5769 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 5769 _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 $CopA . 1423 . . 'Bacillus subtilis' 'Bacillus subtilis' . . Eubacteria . Bacillus subtilis pLysS . . . . . . . . . . . . . . . yvgX . . . . 5769 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 5769 _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 $CopA . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5769 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5769 _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 . 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 'CPx-type ATPase CopA' [U-15N] . . 1 $CopA . . 1.2 . . mM . . . . 5769 1 2 phosphate . . . . . . . 20 . . mM . . . . 5769 1 3 DTT . . . . . . . 2 . . mM . . . . 5769 1 4 H2O . . . . . . . 90 . . % . . . . 5769 1 5 D2O . . . . . . . 10 . . % . . . . 5769 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5769 _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 7.0 0.1 n/a 5769 1 temperature 298 0.1 K 5769 1 'ionic strength' 20 . mM 5769 1 pressure 1 . atm 5769 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5769 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.6 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5769 1 stop_ save_ save_Xeasy _Software.Sf_category software _Software.Sf_framecode Xeasy _Software.Entry_ID 5769 _Software.ID 2 _Software.Name Xeasy _Software.Version 1.3 _Software.Details 'Xia, Bartels' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5769 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5769 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Gunter, Mumenthaler, Wuthrich' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5769 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5769 _Software.ID 4 _Software.Name AMBER _Software.Version 5.0 _Software.Details 'Pearlman, Case, Caldwell, Ross, cheatham, Ferguson, Seibel, Singh, Weiner, Kollman.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5769 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5769 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5769 _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 NMR_spectrometer Bruker AVANCE . 600 . . . 5769 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 5769 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5769 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5769 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5769 1 4 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5769 1 5 HNHB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5769 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5769 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5769 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5769 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5769 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5769 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNHB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5769 _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 1 TMS 'methyl protons' . . . . ppm 0.00 external direct 1.0 external cylindrical perpendicular . . . . . . 5769 1 N 15 TMS 'methyl protons' . . . . ppm 0.00 external indirect 0.10132912 . . . . . . . . . 5769 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5769 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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_1 . 5769 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 3 3 SER N N 15 116.886 0.000 . . . . . . . . . . 5769 1 2 . 1 1 3 3 SER H H 1 8.271 0.000 . . . . . . . . . . 5769 1 3 . 1 1 3 3 SER HA H 1 4.346 0.000 . . . . . . . . . . 5769 1 4 . 1 1 3 3 SER HB2 H 1 3.737 0.001 . . . . . . . . . . 5769 1 5 . 1 1 4 4 GLU N N 15 122.908 0.000 . . . . . . . . . . 5769 1 6 . 1 1 4 4 GLU H H 1 8.385 0.000 . . . . . . . . . . 5769 1 7 . 1 1 4 4 GLU HA H 1 4.216 0.000 . . . . . . . . . . 5769 1 8 . 1 1 4 4 GLU HB2 H 1 1.895 0.001 . . . . . . . . . . 5769 1 9 . 1 1 4 4 GLU HB3 H 1 1.825 0.000 . . . . . . . . . . 5769 1 10 . 1 1 4 4 GLU HG2 H 1 2.130 0.000 . . . . . . . . . . 5769 1 11 . 1 1 4 4 GLU HG3 H 1 2.064 0.000 . . . . . . . . . . 5769 1 12 . 1 1 5 5 GLN N N 15 119.247 0.000 . . . . . . . . . . 5769 1 13 . 1 1 5 5 GLN H H 1 7.978 0.000 . . . . . . . . . . 5769 1 14 . 1 1 5 5 GLN HA H 1 4.420 0.000 . . . . . . . . . . 5769 1 15 . 1 1 5 5 GLN HB2 H 1 1.800 0.001 . . . . . . . . . . 5769 1 16 . 1 1 5 5 GLN HB3 H 1 1.648 0.000 . . . . . . . . . . 5769 1 17 . 1 1 5 5 GLN HG2 H 1 2.100 0.001 . . . . . . . . . . 5769 1 18 . 1 1 5 5 GLN HG3 H 1 2.027 0.000 . . . . . . . . . . 5769 1 19 . 1 1 5 5 GLN NE2 N 15 111.099 0.000 . . . . . . . . . . 5769 1 20 . 1 1 5 5 GLN HE21 H 1 7.314 0.000 . . . . . . . . . . 5769 1 21 . 1 1 5 5 GLN HE22 H 1 6.525 0.000 . . . . . . . . . . 5769 1 22 . 1 1 6 6 LYS N N 15 122.081 0.000 . . . . . . . . . . 5769 1 23 . 1 1 6 6 LYS H H 1 8.571 0.000 . . . . . . . . . . 5769 1 24 . 1 1 6 6 LYS HA H 1 4.378 0.000 . . . . . . . . . . 5769 1 25 . 1 1 6 6 LYS HB2 H 1 1.262 0.000 . . . . . . . . . . 5769 1 26 . 1 1 6 6 LYS HB3 H 1 0.645 0.000 . . . . . . . . . . 5769 1 27 . 1 1 6 6 LYS HG2 H 1 1.110 0.000 . . . . . . . . . . 5769 1 28 . 1 1 6 6 LYS HG3 H 1 1.067 0.000 . . . . . . . . . . 5769 1 29 . 1 1 6 6 LYS HD2 H 1 1.569 0.002 . . . . . . . . . . 5769 1 30 . 1 1 7 7 GLU N N 15 119.247 0.000 . . . . . . . . . . 5769 1 31 . 1 1 7 7 GLU H H 1 8.060 0.001 . . . . . . . . . . 5769 1 32 . 1 1 7 7 GLU HA H 1 5.496 0.004 . . . . . . . . . . 5769 1 33 . 1 1 7 7 GLU HB2 H 1 1.827 0.002 . . . . . . . . . . 5769 1 34 . 1 1 7 7 GLU HB3 H 1 1.730 0.000 . . . . . . . . . . 5769 1 35 . 1 1 7 7 GLU HG2 H 1 1.988 0.000 . . . . . . . . . . 5769 1 36 . 1 1 8 8 ILE N N 15 121.845 0.000 . . . . . . . . . . 5769 1 37 . 1 1 8 8 ILE H H 1 9.095 0.000 . . . . . . . . . . 5769 1 38 . 1 1 8 8 ILE HA H 1 4.701 0.000 . . . . . . . . . . 5769 1 39 . 1 1 8 8 ILE HB H 1 1.855 0.001 . . . . . . . . . . 5769 1 40 . 1 1 8 8 ILE HG21 H 1 0.884 0.000 . . . . . . . . . . 5769 1 41 . 1 1 8 8 ILE HG22 H 1 0.884 0.000 . . . . . . . . . . 5769 1 42 . 1 1 8 8 ILE HG23 H 1 0.884 0.000 . . . . . . . . . . 5769 1 43 . 1 1 8 8 ILE HG12 H 1 1.406 0.003 . . . . . . . . . . 5769 1 44 . 1 1 8 8 ILE HD11 H 1 1.090 0.002 . . . . . . . . . . 5769 1 45 . 1 1 8 8 ILE HD12 H 1 1.090 0.002 . . . . . . . . . . 5769 1 46 . 1 1 8 8 ILE HD13 H 1 1.090 0.002 . . . . . . . . . . 5769 1 47 . 1 1 9 9 ALA N N 15 127.395 0.000 . . . . . . . . . . 5769 1 48 . 1 1 9 9 ALA H H 1 8.153 0.000 . . . . . . . . . . 5769 1 49 . 1 1 9 9 ALA HA H 1 5.371 0.001 . . . . . . . . . . 5769 1 50 . 1 1 9 9 ALA HB1 H 1 1.157 0.003 . . . . . . . . . . 5769 1 51 . 1 1 9 9 ALA HB2 H 1 1.157 0.003 . . . . . . . . . . 5769 1 52 . 1 1 9 9 ALA HB3 H 1 1.157 0.003 . . . . . . . . . . 5769 1 53 . 1 1 10 10 MET N N 15 119.956 0.000 . . . . . . . . . . 5769 1 54 . 1 1 10 10 MET H H 1 8.903 0.001 . . . . . . . . . . 5769 1 55 . 1 1 10 10 MET HA H 1 4.620 0.000 . . . . . . . . . . 5769 1 56 . 1 1 10 10 MET HB2 H 1 1.807 0.001 . . . . . . . . . . 5769 1 57 . 1 1 10 10 MET HB3 H 1 1.618 0.000 . . . . . . . . . . 5769 1 58 . 1 1 10 10 MET HG2 H 1 2.394 0.000 . . . . . . . . . . 5769 1 59 . 1 1 10 10 MET HG3 H 1 2.182 0.001 . . . . . . . . . . 5769 1 60 . 1 1 11 11 GLN N N 15 123.971 0.000 . . . . . . . . . . 5769 1 61 . 1 1 11 11 GLN H H 1 8.908 0.000 . . . . . . . . . . 5769 1 62 . 1 1 11 11 GLN HA H 1 4.905 0.000 . . . . . . . . . . 5769 1 63 . 1 1 11 11 GLN HB2 H 1 2.002 0.001 . . . . . . . . . . 5769 1 64 . 1 1 11 11 GLN HG2 H 1 2.168 0.002 . . . . . . . . . . 5769 1 65 . 1 1 11 11 GLN NE2 N 15 111.336 0.000 . . . . . . . . . . 5769 1 66 . 1 1 11 11 GLN HE21 H 1 7.513 0.002 . . . . . . . . . . 5769 1 67 . 1 1 11 11 GLN HE22 H 1 6.843 0.002 . . . . . . . . . . 5769 1 68 . 1 1 12 12 VAL N N 15 123.499 0.000 . . . . . . . . . . 5769 1 69 . 1 1 12 12 VAL H H 1 8.436 0.000 . . . . . . . . . . 5769 1 70 . 1 1 12 12 VAL HA H 1 4.965 0.001 . . . . . . . . . . 5769 1 71 . 1 1 12 12 VAL HB H 1 1.550 0.000 . . . . . . . . . . 5769 1 72 . 1 1 12 12 VAL HG11 H 1 0.778 0.000 . . . . . . . . . . 5769 1 73 . 1 1 12 12 VAL HG12 H 1 0.778 0.000 . . . . . . . . . . 5769 1 74 . 1 1 12 12 VAL HG13 H 1 0.778 0.000 . . . . . . . . . . 5769 1 75 . 1 1 12 12 VAL HG21 H 1 0.657 0.001 . . . . . . . . . . 5769 1 76 . 1 1 12 12 VAL HG22 H 1 0.657 0.001 . . . . . . . . . . 5769 1 77 . 1 1 12 12 VAL HG23 H 1 0.657 0.001 . . . . . . . . . . 5769 1 78 . 1 1 13 13 SER N N 15 122.200 0.000 . . . . . . . . . . 5769 1 79 . 1 1 13 13 SER H H 1 9.452 0.000 . . . . . . . . . . 5769 1 80 . 1 1 13 13 SER HA H 1 4.841 0.000 . . . . . . . . . . 5769 1 81 . 1 1 13 13 SER HB2 H 1 3.833 0.001 . . . . . . . . . . 5769 1 82 . 1 1 13 13 SER HB3 H 1 3.689 0.001 . . . . . . . . . . 5769 1 83 . 1 1 14 14 GLY N N 15 109.092 0.000 . . . . . . . . . . 5769 1 84 . 1 1 14 14 GLY H H 1 8.551 0.000 . . . . . . . . . . 5769 1 85 . 1 1 14 14 GLY HA2 H 1 4.651 0.000 . . . . . . . . . . 5769 1 86 . 1 1 14 14 GLY HA3 H 1 3.639 0.003 . . . . . . . . . . 5769 1 87 . 1 1 15 15 MET N N 15 120.664 0.000 . . . . . . . . . . 5769 1 88 . 1 1 15 15 MET H H 1 9.120 0.000 . . . . . . . . . . 5769 1 89 . 1 1 15 15 MET HA H 1 4.823 0.006 . . . . . . . . . . 5769 1 90 . 1 1 15 15 MET HB3 H 1 1.367 0.001 . . . . . . . . . . 5769 1 91 . 1 1 15 15 MET HB2 H 1 2.391 0.000 . . . . . . . . . . 5769 1 92 . 1 1 15 15 MET HG2 H 1 2.015 0.000 . . . . . . . . . . 5769 1 93 . 1 1 16 16 THR N N 15 117.948 0.000 . . . . . . . . . . 5769 1 94 . 1 1 16 16 THR H H 1 10.242 0.000 . . . . . . . . . . 5769 1 95 . 1 1 16 16 THR HA H 1 4.514 0.002 . . . . . . . . . . 5769 1 96 . 1 1 16 16 THR HB H 1 4.266 0.001 . . . . . . . . . . 5769 1 97 . 1 1 16 16 THR HG21 H 1 1.128 0.002 . . . . . . . . . . 5769 1 98 . 1 1 16 16 THR HG22 H 1 1.128 0.002 . . . . . . . . . . 5769 1 99 . 1 1 16 16 THR HG23 H 1 1.128 0.002 . . . . . . . . . . 5769 1 100 . 1 1 17 17 CYS N N 15 115.941 0.000 . . . . . . . . . . 5769 1 101 . 1 1 17 17 CYS H H 1 8.035 0.001 . . . . . . . . . . 5769 1 102 . 1 1 17 17 CYS HA H 1 4.956 0.000 . . . . . . . . . . 5769 1 103 . 1 1 17 17 CYS HB2 H 1 3.383 0.000 . . . . . . . . . . 5769 1 104 . 1 1 17 17 CYS HB3 H 1 3.006 0.000 . . . . . . . . . . 5769 1 105 . 1 1 19 19 ALA N N 15 121.845 0.000 . . . . . . . . . . 5769 1 106 . 1 1 19 19 ALA H H 1 8.420 0.000 . . . . . . . . . . 5769 1 107 . 1 1 19 19 ALA HA H 1 4.171 0.000 . . . . . . . . . . 5769 1 108 . 1 1 19 19 ALA HB1 H 1 1.454 0.002 . . . . . . . . . . 5769 1 109 . 1 1 19 19 ALA HB2 H 1 1.454 0.002 . . . . . . . . . . 5769 1 110 . 1 1 19 19 ALA HB3 H 1 1.454 0.002 . . . . . . . . . . 5769 1 111 . 1 1 20 20 CYS N N 15 122.200 0.000 . . . . . . . . . . 5769 1 112 . 1 1 20 20 CYS H H 1 7.672 0.000 . . . . . . . . . . 5769 1 113 . 1 1 20 20 CYS HA H 1 3.937 0.000 . . . . . . . . . . 5769 1 114 . 1 1 20 20 CYS HB2 H 1 3.192 0.001 . . . . . . . . . . 5769 1 115 . 1 1 20 20 CYS HB3 H 1 2.593 0.001 . . . . . . . . . . 5769 1 116 . 1 1 21 21 ALA N N 15 118.775 0.000 . . . . . . . . . . 5769 1 117 . 1 1 21 21 ALA H H 1 6.703 0.000 . . . . . . . . . . 5769 1 118 . 1 1 21 21 ALA HA H 1 3.682 0.000 . . . . . . . . . . 5769 1 119 . 1 1 21 21 ALA HB1 H 1 1.319 0.001 . . . . . . . . . . 5769 1 120 . 1 1 21 21 ALA HB2 H 1 1.319 0.001 . . . . . . . . . . 5769 1 121 . 1 1 21 21 ALA HB3 H 1 1.319 0.001 . . . . . . . . . . 5769 1 122 . 1 1 22 22 ALA N N 15 117.712 0.000 . . . . . . . . . . 5769 1 123 . 1 1 22 22 ALA H H 1 7.758 0.000 . . . . . . . . . . 5769 1 124 . 1 1 22 22 ALA HA H 1 4.071 0.000 . . . . . . . . . . 5769 1 125 . 1 1 22 22 ALA HB1 H 1 1.361 0.000 . . . . . . . . . . 5769 1 126 . 1 1 22 22 ALA HB2 H 1 1.361 0.000 . . . . . . . . . . 5769 1 127 . 1 1 22 22 ALA HB3 H 1 1.361 0.000 . . . . . . . . . . 5769 1 128 . 1 1 23 23 ARG N N 15 118.657 0.000 . . . . . . . . . . 5769 1 129 . 1 1 23 23 ARG H H 1 7.885 0.000 . . . . . . . . . . 5769 1 130 . 1 1 23 23 ARG HA H 1 3.955 0.000 . . . . . . . . . . 5769 1 131 . 1 1 23 23 ARG HB2 H 1 1.996 0.000 . . . . . . . . . . 5769 1 132 . 1 1 23 23 ARG HG2 H 1 1.812 0.000 . . . . . . . . . . 5769 1 133 . 1 1 23 23 ARG HG3 H 1 1.609 0.001 . . . . . . . . . . 5769 1 134 . 1 1 23 23 ARG HD2 H 1 3.319 0.001 . . . . . . . . . . 5769 1 135 . 1 1 24 24 ILE N N 15 120.192 0.000 . . . . . . . . . . 5769 1 136 . 1 1 24 24 ILE H H 1 7.810 0.000 . . . . . . . . . . 5769 1 137 . 1 1 24 24 ILE HA H 1 3.421 0.000 . . . . . . . . . . 5769 1 138 . 1 1 24 24 ILE HB H 1 1.539 0.001 . . . . . . . . . . 5769 1 139 . 1 1 24 24 ILE HG21 H 1 0.303 0.001 . . . . . . . . . . 5769 1 140 . 1 1 24 24 ILE HG22 H 1 0.303 0.001 . . . . . . . . . . 5769 1 141 . 1 1 24 24 ILE HG23 H 1 0.303 0.001 . . . . . . . . . . 5769 1 142 . 1 1 24 24 ILE HG12 H 1 0.841 0.000 . . . . . . . . . . 5769 1 143 . 1 1 24 24 ILE HG13 H 1 0.459 0.001 . . . . . . . . . . 5769 1 144 . 1 1 24 24 ILE HD11 H 1 -0.102 0.001 . . . . . . . . . . 5769 1 145 . 1 1 24 24 ILE HD12 H 1 -0.102 0.001 . . . . . . . . . . 5769 1 146 . 1 1 24 24 ILE HD13 H 1 -0.102 0.001 . . . . . . . . . . 5769 1 147 . 1 1 25 25 GLU N N 15 118.303 0.000 . . . . . . . . . . 5769 1 148 . 1 1 25 25 GLU H H 1 8.292 0.000 . . . . . . . . . . 5769 1 149 . 1 1 25 25 GLU HA H 1 3.390 0.004 . . . . . . . . . . 5769 1 150 . 1 1 25 25 GLU HB2 H 1 2.058 0.000 . . . . . . . . . . 5769 1 151 . 1 1 25 25 GLU HB3 H 1 1.842 0.000 . . . . . . . . . . 5769 1 152 . 1 1 25 25 GLU HG2 H 1 2.456 0.000 . . . . . . . . . . 5769 1 153 . 1 1 26 26 LYS N N 15 115.469 0.000 . . . . . . . . . . 5769 1 154 . 1 1 26 26 LYS H H 1 8.243 0.000 . . . . . . . . . . 5769 1 155 . 1 1 26 26 LYS HA H 1 3.813 0.000 . . . . . . . . . . 5769 1 156 . 1 1 26 26 LYS HB2 H 1 1.809 0.002 . . . . . . . . . . 5769 1 157 . 1 1 26 26 LYS HB3 H 1 1.695 0.001 . . . . . . . . . . 5769 1 158 . 1 1 26 26 LYS HG2 H 1 1.313 0.001 . . . . . . . . . . 5769 1 159 . 1 1 26 26 LYS HD2 H 1 1.559 0.003 . . . . . . . . . . 5769 1 160 . 1 1 26 26 LYS HD3 H 1 1.490 0.001 . . . . . . . . . . 5769 1 161 . 1 1 26 26 LYS HE2 H 1 2.933 0.000 . . . . . . . . . . 5769 1 162 . 1 1 26 26 LYS HE3 H 1 2.845 0.000 . . . . . . . . . . 5769 1 163 . 1 1 27 27 GLY N N 15 104.368 0.000 . . . . . . . . . . 5769 1 164 . 1 1 27 27 GLY H H 1 7.796 0.000 . . . . . . . . . . 5769 1 165 . 1 1 27 27 GLY HA2 H 1 3.738 0.000 . . . . . . . . . . 5769 1 166 . 1 1 27 27 GLY HA3 H 1 3.439 0.000 . . . . . . . . . . 5769 1 167 . 1 1 28 28 LEU N N 15 119.956 0.000 . . . . . . . . . . 5769 1 168 . 1 1 28 28 LEU H H 1 8.202 0.000 . . . . . . . . . . 5769 1 169 . 1 1 28 28 LEU HA H 1 4.041 0.002 . . . . . . . . . . 5769 1 170 . 1 1 28 28 LEU HB2 H 1 1.650 0.000 . . . . . . . . . . 5769 1 171 . 1 1 28 28 LEU HB3 H 1 0.991 0.000 . . . . . . . . . . 5769 1 172 . 1 1 28 28 LEU HG H 1 1.128 0.002 . . . . . . . . . . 5769 1 173 . 1 1 28 28 LEU HD11 H 1 0.752 0.000 . . . . . . . . . . 5769 1 174 . 1 1 28 28 LEU HD12 H 1 0.752 0.000 . . . . . . . . . . 5769 1 175 . 1 1 28 28 LEU HD13 H 1 0.752 0.000 . . . . . . . . . . 5769 1 176 . 1 1 28 28 LEU HD21 H 1 0.479 0.003 . . . . . . . . . . 5769 1 177 . 1 1 28 28 LEU HD22 H 1 0.479 0.003 . . . . . . . . . . 5769 1 178 . 1 1 28 28 LEU HD23 H 1 0.479 0.003 . . . . . . . . . . 5769 1 179 . 1 1 29 29 LYS N N 15 114.642 0.000 . . . . . . . . . . 5769 1 180 . 1 1 29 29 LYS H H 1 7.998 0.000 . . . . . . . . . . 5769 1 181 . 1 1 29 29 LYS HA H 1 3.717 0.000 . . . . . . . . . . 5769 1 182 . 1 1 29 29 LYS HB2 H 1 1.837 0.000 . . . . . . . . . . 5769 1 183 . 1 1 29 29 LYS HB3 H 1 1.660 0.000 . . . . . . . . . . 5769 1 184 . 1 1 29 29 LYS HE2 H 1 3.344 0.000 . . . . . . . . . . 5769 1 185 . 1 1 29 29 LYS HE3 H 1 3.038 0.000 . . . . . . . . . . 5769 1 186 . 1 1 30 30 ARG N N 15 114.288 0.000 . . . . . . . . . . 5769 1 187 . 1 1 30 30 ARG H H 1 6.896 0.000 . . . . . . . . . . 5769 1 188 . 1 1 30 30 ARG HA H 1 4.220 0.000 . . . . . . . . . . 5769 1 189 . 1 1 30 30 ARG HB2 H 1 1.928 0.000 . . . . . . . . . . 5769 1 190 . 1 1 30 30 ARG HB3 H 1 1.692 0.000 . . . . . . . . . . 5769 1 191 . 1 1 30 30 ARG HG2 H 1 1.731 0.001 . . . . . . . . . . 5769 1 192 . 1 1 30 30 ARG HD2 H 1 3.088 0.002 . . . . . . . . . . 5769 1 193 . 1 1 31 31 MET N N 15 123.144 0.000 . . . . . . . . . . 5769 1 194 . 1 1 31 31 MET H H 1 7.770 0.000 . . . . . . . . . . 5769 1 195 . 1 1 31 31 MET HA H 1 4.448 0.000 . . . . . . . . . . 5769 1 196 . 1 1 31 31 MET HB2 H 1 2.048 0.001 . . . . . . . . . . 5769 1 197 . 1 1 31 31 MET HB3 H 1 2.138 0.000 . . . . . . . . . . 5769 1 198 . 1 1 31 31 MET HG2 H 1 2.629 0.002 . . . . . . . . . . 5769 1 199 . 1 1 31 31 MET HG3 H 1 2.460 0.000 . . . . . . . . . . 5769 1 200 . 1 1 32 32 PRO HA H 1 4.195 0.000 . . . . . . . . . . 5769 1 201 . 1 1 32 32 PRO HB2 H 1 2.246 0.000 . . . . . . . . . . 5769 1 202 . 1 1 32 32 PRO HB3 H 1 2.101 0.000 . . . . . . . . . . 5769 1 203 . 1 1 32 32 PRO HG2 H 1 1.926 0.000 . . . . . . . . . . 5769 1 204 . 1 1 32 32 PRO HG3 H 1 1.831 0.000 . . . . . . . . . . 5769 1 205 . 1 1 33 33 GLY N N 15 110.509 0.000 . . . . . . . . . . 5769 1 206 . 1 1 33 33 GLY H H 1 8.516 0.000 . . . . . . . . . . 5769 1 207 . 1 1 33 33 GLY HA2 H 1 4.141 0.003 . . . . . . . . . . 5769 1 208 . 1 1 33 33 GLY HA3 H 1 3.691 0.003 . . . . . . . . . . 5769 1 209 . 1 1 34 34 VAL N N 15 120.664 0.000 . . . . . . . . . . 5769 1 210 . 1 1 34 34 VAL H H 1 7.558 0.001 . . . . . . . . . . 5769 1 211 . 1 1 34 34 VAL HA H 1 4.078 0.001 . . . . . . . . . . 5769 1 212 . 1 1 34 34 VAL HB H 1 2.345 0.002 . . . . . . . . . . 5769 1 213 . 1 1 34 34 VAL HG11 H 1 0.754 0.001 . . . . . . . . . . 5769 1 214 . 1 1 34 34 VAL HG12 H 1 0.754 0.001 . . . . . . . . . . 5769 1 215 . 1 1 34 34 VAL HG13 H 1 0.754 0.001 . . . . . . . . . . 5769 1 216 . 1 1 34 34 VAL HG21 H 1 0.613 0.000 . . . . . . . . . . 5769 1 217 . 1 1 34 34 VAL HG22 H 1 0.613 0.000 . . . . . . . . . . 5769 1 218 . 1 1 34 34 VAL HG23 H 1 0.613 0.000 . . . . . . . . . . 5769 1 219 . 1 1 35 35 THR N N 15 124.916 0.000 . . . . . . . . . . 5769 1 220 . 1 1 35 35 THR H H 1 9.113 0.001 . . . . . . . . . . 5769 1 221 . 1 1 35 35 THR HA H 1 4.128 0.000 . . . . . . . . . . 5769 1 222 . 1 1 35 35 THR HB H 1 3.770 0.000 . . . . . . . . . . 5769 1 223 . 1 1 35 35 THR HG21 H 1 1.026 0.001 . . . . . . . . . . 5769 1 224 . 1 1 35 35 THR HG22 H 1 1.026 0.001 . . . . . . . . . . 5769 1 225 . 1 1 35 35 THR HG23 H 1 1.026 0.001 . . . . . . . . . . 5769 1 226 . 1 1 36 36 ASP N N 15 117.948 0.000 . . . . . . . . . . 5769 1 227 . 1 1 36 36 ASP H H 1 8.000 0.000 . . . . . . . . . . 5769 1 228 . 1 1 36 36 ASP HA H 1 4.625 0.000 . . . . . . . . . . 5769 1 229 . 1 1 36 36 ASP HB2 H 1 2.524 0.002 . . . . . . . . . . 5769 1 230 . 1 1 36 36 ASP HB3 H 1 2.282 0.000 . . . . . . . . . . 5769 1 231 . 1 1 37 37 ALA N N 15 121.019 0.000 . . . . . . . . . . 5769 1 232 . 1 1 37 37 ALA H H 1 8.165 0.001 . . . . . . . . . . 5769 1 233 . 1 1 37 37 ALA HA H 1 5.104 0.000 . . . . . . . . . . 5769 1 234 . 1 1 37 37 ALA HB1 H 1 1.127 0.000 . . . . . . . . . . 5769 1 235 . 1 1 37 37 ALA HB2 H 1 1.127 0.000 . . . . . . . . . . 5769 1 236 . 1 1 37 37 ALA HB3 H 1 1.127 0.000 . . . . . . . . . . 5769 1 237 . 1 1 38 38 ASN N N 15 117.240 0.000 . . . . . . . . . . 5769 1 238 . 1 1 38 38 ASN H H 1 8.706 0.000 . . . . . . . . . . 5769 1 239 . 1 1 38 38 ASN HA H 1 4.951 0.000 . . . . . . . . . . 5769 1 240 . 1 1 38 38 ASN HB2 H 1 2.479 0.000 . . . . . . . . . . 5769 1 241 . 1 1 38 38 ASN ND2 N 15 114.406 0.000 . . . . . . . . . . 5769 1 242 . 1 1 38 38 ASN HD21 H 1 7.656 0.000 . . . . . . . . . . 5769 1 243 . 1 1 38 38 ASN HD22 H 1 6.640 0.000 . . . . . . . . . . 5769 1 244 . 1 1 39 39 VAL N N 15 126.096 0.000 . . . . . . . . . . 5769 1 245 . 1 1 39 39 VAL H H 1 9.793 0.000 . . . . . . . . . . 5769 1 246 . 1 1 39 39 VAL HA H 1 4.344 0.000 . . . . . . . . . . 5769 1 247 . 1 1 39 39 VAL HB H 1 1.854 0.001 . . . . . . . . . . 5769 1 248 . 1 1 39 39 VAL HG11 H 1 0.850 0.002 . . . . . . . . . . 5769 1 249 . 1 1 39 39 VAL HG12 H 1 0.850 0.002 . . . . . . . . . . 5769 1 250 . 1 1 39 39 VAL HG13 H 1 0.850 0.002 . . . . . . . . . . 5769 1 251 . 1 1 39 39 VAL HG21 H 1 0.587 0.001 . . . . . . . . . . 5769 1 252 . 1 1 39 39 VAL HG22 H 1 0.587 0.001 . . . . . . . . . . 5769 1 253 . 1 1 39 39 VAL HG23 H 1 0.587 0.001 . . . . . . . . . . 5769 1 254 . 1 1 40 40 ASN N N 15 126.805 0.000 . . . . . . . . . . 5769 1 255 . 1 1 40 40 ASN H H 1 8.905 0.000 . . . . . . . . . . 5769 1 256 . 1 1 40 40 ASN HA H 1 4.771 0.000 . . . . . . . . . . 5769 1 257 . 1 1 40 40 ASN HB2 H 1 3.052 0.000 . . . . . . . . . . 5769 1 258 . 1 1 40 40 ASN HB3 H 1 2.395 0.000 . . . . . . . . . . 5769 1 259 . 1 1 40 40 ASN ND2 N 15 111.926 0.000 . . . . . . . . . . 5769 1 260 . 1 1 40 40 ASN HD21 H 1 7.361 0.000 . . . . . . . . . . 5769 1 261 . 1 1 40 40 ASN HD22 H 1 6.849 0.000 . . . . . . . . . . 5769 1 262 . 1 1 41 41 LEU N N 15 125.388 0.000 . . . . . . . . . . 5769 1 263 . 1 1 41 41 LEU H H 1 8.764 0.000 . . . . . . . . . . 5769 1 264 . 1 1 41 41 LEU HA H 1 3.713 0.000 . . . . . . . . . . 5769 1 265 . 1 1 41 41 LEU HB2 H 1 1.532 0.000 . . . . . . . . . . 5769 1 266 . 1 1 41 41 LEU HB3 H 1 1.434 0.001 . . . . . . . . . . 5769 1 267 . 1 1 41 41 LEU HG H 1 1.395 0.000 . . . . . . . . . . 5769 1 268 . 1 1 41 41 LEU HD11 H 1 0.660 0.002 . . . . . . . . . . 5769 1 269 . 1 1 41 41 LEU HD12 H 1 0.660 0.002 . . . . . . . . . . 5769 1 270 . 1 1 41 41 LEU HD13 H 1 0.660 0.002 . . . . . . . . . . 5769 1 271 . 1 1 41 41 LEU HD21 H 1 0.609 0.002 . . . . . . . . . . 5769 1 272 . 1 1 41 41 LEU HD22 H 1 0.609 0.002 . . . . . . . . . . 5769 1 273 . 1 1 41 41 LEU HD23 H 1 0.609 0.002 . . . . . . . . . . 5769 1 274 . 1 1 42 42 ALA N N 15 119.365 0.000 . . . . . . . . . . 5769 1 275 . 1 1 42 42 ALA H H 1 8.013 0.000 . . . . . . . . . . 5769 1 276 . 1 1 42 42 ALA HA H 1 4.039 0.001 . . . . . . . . . . 5769 1 277 . 1 1 42 42 ALA HB1 H 1 1.419 0.000 . . . . . . . . . . 5769 1 278 . 1 1 42 42 ALA HB2 H 1 1.419 0.000 . . . . . . . . . . 5769 1 279 . 1 1 42 42 ALA HB3 H 1 1.419 0.000 . . . . . . . . . . 5769 1 280 . 1 1 43 43 THR N N 15 104.132 0.000 . . . . . . . . . . 5769 1 281 . 1 1 43 43 THR H H 1 7.212 0.000 . . . . . . . . . . 5769 1 282 . 1 1 43 43 THR HA H 1 4.338 0.000 . . . . . . . . . . 5769 1 283 . 1 1 43 43 THR HB H 1 4.401 0.001 . . . . . . . . . . 5769 1 284 . 1 1 43 43 THR HG21 H 1 0.964 0.000 . . . . . . . . . . 5769 1 285 . 1 1 43 43 THR HG22 H 1 0.964 0.000 . . . . . . . . . . 5769 1 286 . 1 1 43 43 THR HG23 H 1 0.964 0.000 . . . . . . . . . . 5769 1 287 . 1 1 44 44 GLU N N 15 120.074 0.000 . . . . . . . . . . 5769 1 288 . 1 1 44 44 GLU H H 1 7.770 0.000 . . . . . . . . . . 5769 1 289 . 1 1 44 44 GLU HA H 1 3.369 0.001 . . . . . . . . . . 5769 1 290 . 1 1 44 44 GLU HB2 H 1 2.444 0.002 . . . . . . . . . . 5769 1 291 . 1 1 44 44 GLU HB3 H 1 2.213 0.002 . . . . . . . . . . 5769 1 292 . 1 1 44 44 GLU HG2 H 1 2.049 0.000 . . . . . . . . . . 5769 1 293 . 1 1 45 45 THR N N 15 110.037 0.000 . . . . . . . . . . 5769 1 294 . 1 1 45 45 THR H H 1 7.607 0.000 . . . . . . . . . . 5769 1 295 . 1 1 45 45 THR HA H 1 5.076 0.000 . . . . . . . . . . 5769 1 296 . 1 1 45 45 THR HB H 1 3.619 0.000 . . . . . . . . . . 5769 1 297 . 1 1 45 45 THR HG21 H 1 0.960 0.000 . . . . . . . . . . 5769 1 298 . 1 1 45 45 THR HG22 H 1 0.960 0.000 . . . . . . . . . . 5769 1 299 . 1 1 45 45 THR HG23 H 1 0.960 0.000 . . . . . . . . . . 5769 1 300 . 1 1 46 46 VAL N N 15 124.798 0.000 . . . . . . . . . . 5769 1 301 . 1 1 46 46 VAL H H 1 9.247 0.000 . . . . . . . . . . 5769 1 302 . 1 1 46 46 VAL HA H 1 4.546 0.000 . . . . . . . . . . 5769 1 303 . 1 1 46 46 VAL HB H 1 1.658 0.000 . . . . . . . . . . 5769 1 304 . 1 1 46 46 VAL HG11 H 1 0.953 0.000 . . . . . . . . . . 5769 1 305 . 1 1 46 46 VAL HG12 H 1 0.953 0.000 . . . . . . . . . . 5769 1 306 . 1 1 46 46 VAL HG13 H 1 0.953 0.000 . . . . . . . . . . 5769 1 307 . 1 1 46 46 VAL HG21 H 1 0.615 0.000 . . . . . . . . . . 5769 1 308 . 1 1 46 46 VAL HG22 H 1 0.615 0.000 . . . . . . . . . . 5769 1 309 . 1 1 46 46 VAL HG23 H 1 0.615 0.000 . . . . . . . . . . 5769 1 310 . 1 1 47 47 ASN N N 15 126.687 0.000 . . . . . . . . . . 5769 1 311 . 1 1 47 47 ASN H H 1 8.727 0.000 . . . . . . . . . . 5769 1 312 . 1 1 47 47 ASN HA H 1 5.516 0.002 . . . . . . . . . . 5769 1 313 . 1 1 47 47 ASN HB2 H 1 2.529 0.000 . . . . . . . . . . 5769 1 314 . 1 1 47 47 ASN ND2 N 15 112.044 0.000 . . . . . . . . . . 5769 1 315 . 1 1 47 47 ASN HD21 H 1 7.452 0.000 . . . . . . . . . . 5769 1 316 . 1 1 47 47 ASN HD22 H 1 6.780 0.001 . . . . . . . . . . 5769 1 317 . 1 1 48 48 VAL N N 15 123.971 0.000 . . . . . . . . . . 5769 1 318 . 1 1 48 48 VAL H H 1 9.160 0.000 . . . . . . . . . . 5769 1 319 . 1 1 48 48 VAL HA H 1 4.631 0.003 . . . . . . . . . . 5769 1 320 . 1 1 48 48 VAL HB H 1 1.877 0.000 . . . . . . . . . . 5769 1 321 . 1 1 48 48 VAL HG11 H 1 1.008 0.000 . . . . . . . . . . 5769 1 322 . 1 1 48 48 VAL HG12 H 1 1.008 0.000 . . . . . . . . . . 5769 1 323 . 1 1 48 48 VAL HG13 H 1 1.008 0.000 . . . . . . . . . . 5769 1 324 . 1 1 48 48 VAL HG21 H 1 0.732 0.000 . . . . . . . . . . 5769 1 325 . 1 1 48 48 VAL HG22 H 1 0.732 0.000 . . . . . . . . . . 5769 1 326 . 1 1 48 48 VAL HG23 H 1 0.732 0.000 . . . . . . . . . . 5769 1 327 . 1 1 49 49 ILE N N 15 127.514 0.000 . . . . . . . . . . 5769 1 328 . 1 1 49 49 ILE H H 1 8.456 0.000 . . . . . . . . . . 5769 1 329 . 1 1 49 49 ILE HA H 1 5.123 0.002 . . . . . . . . . . 5769 1 330 . 1 1 49 49 ILE HB H 1 1.467 0.000 . . . . . . . . . . 5769 1 331 . 1 1 49 49 ILE HG21 H 1 0.716 0.000 . . . . . . . . . . 5769 1 332 . 1 1 49 49 ILE HG22 H 1 0.716 0.000 . . . . . . . . . . 5769 1 333 . 1 1 49 49 ILE HG23 H 1 0.716 0.000 . . . . . . . . . . 5769 1 334 . 1 1 49 49 ILE HG12 H 1 0.878 0.000 . . . . . . . . . . 5769 1 335 . 1 1 49 49 ILE HD11 H 1 0.653 0.001 . . . . . . . . . . 5769 1 336 . 1 1 49 49 ILE HD12 H 1 0.653 0.001 . . . . . . . . . . 5769 1 337 . 1 1 49 49 ILE HD13 H 1 0.653 0.001 . . . . . . . . . . 5769 1 338 . 1 1 50 50 TYR N N 15 124.325 0.000 . . . . . . . . . . 5769 1 339 . 1 1 50 50 TYR H H 1 9.310 0.001 . . . . . . . . . . 5769 1 340 . 1 1 50 50 TYR HA H 1 5.492 0.003 . . . . . . . . . . 5769 1 341 . 1 1 50 50 TYR HB2 H 1 2.645 0.001 . . . . . . . . . . 5769 1 342 . 1 1 50 50 TYR HB3 H 1 2.445 0.002 . . . . . . . . . . 5769 1 343 . 1 1 50 50 TYR HD1 H 1 6.499 0.001 . . . . . . . . . . 5769 1 344 . 1 1 50 50 TYR HE1 H 1 6.409 0.001 . . . . . . . . . . 5769 1 345 . 1 1 51 51 ASP N N 15 119.365 0.000 . . . . . . . . . . 5769 1 346 . 1 1 51 51 ASP H H 1 8.844 0.000 . . . . . . . . . . 5769 1 347 . 1 1 51 51 ASP HA H 1 5.016 0.001 . . . . . . . . . . 5769 1 348 . 1 1 51 51 ASP HB2 H 1 2.949 0.000 . . . . . . . . . . 5769 1 349 . 1 1 51 51 ASP HB3 H 1 2.476 0.003 . . . . . . . . . . 5769 1 350 . 1 1 52 52 PRO HA H 1 5.088 0.003 . . . . . . . . . . 5769 1 351 . 1 1 52 52 PRO HB2 H 1 2.154 0.000 . . . . . . . . . . 5769 1 352 . 1 1 52 52 PRO HG2 H 1 1.901 0.000 . . . . . . . . . . 5769 1 353 . 1 1 52 52 PRO HG3 H 1 1.709 0.000 . . . . . . . . . . 5769 1 354 . 1 1 52 52 PRO HD2 H 1 4.015 0.000 . . . . . . . . . . 5769 1 355 . 1 1 52 52 PRO HD3 H 1 3.562 0.000 . . . . . . . . . . 5769 1 356 . 1 1 53 53 ALA N N 15 120.901 0.000 . . . . . . . . . . 5769 1 357 . 1 1 53 53 ALA H H 1 8.547 0.000 . . . . . . . . . . 5769 1 358 . 1 1 53 53 ALA HA H 1 4.250 0.000 . . . . . . . . . . 5769 1 359 . 1 1 53 53 ALA HB1 H 1 1.384 0.000 . . . . . . . . . . 5769 1 360 . 1 1 53 53 ALA HB2 H 1 1.384 0.000 . . . . . . . . . . 5769 1 361 . 1 1 53 53 ALA HB3 H 1 1.384 0.000 . . . . . . . . . . 5769 1 362 . 1 1 54 54 GLU N N 15 115.469 0.000 . . . . . . . . . . 5769 1 363 . 1 1 54 54 GLU H H 1 7.747 0.000 . . . . . . . . . . 5769 1 364 . 1 1 54 54 GLU HA H 1 4.412 0.000 . . . . . . . . . . 5769 1 365 . 1 1 54 54 GLU HB2 H 1 1.933 0.000 . . . . . . . . . . 5769 1 366 . 1 1 54 54 GLU HB3 H 1 1.760 0.002 . . . . . . . . . . 5769 1 367 . 1 1 54 54 GLU HG2 H 1 2.109 0.002 . . . . . . . . . . 5769 1 368 . 1 1 55 55 THR N N 15 114.052 0.000 . . . . . . . . . . 5769 1 369 . 1 1 55 55 THR H H 1 8.013 0.000 . . . . . . . . . . 5769 1 370 . 1 1 55 55 THR HA H 1 4.481 0.000 . . . . . . . . . . 5769 1 371 . 1 1 55 55 THR HB H 1 4.127 0.000 . . . . . . . . . . 5769 1 372 . 1 1 55 55 THR HG21 H 1 0.872 0.001 . . . . . . . . . . 5769 1 373 . 1 1 55 55 THR HG22 H 1 0.872 0.001 . . . . . . . . . . 5769 1 374 . 1 1 55 55 THR HG23 H 1 0.872 0.001 . . . . . . . . . . 5769 1 375 . 1 1 55 55 THR HG1 H 1 5.352 0.000 . . . . . . . . . . 5769 1 376 . 1 1 56 56 GLY N N 15 104.959 0.000 . . . . . . . . . . 5769 1 377 . 1 1 56 56 GLY H H 1 7.899 0.000 . . . . . . . . . . 5769 1 378 . 1 1 56 56 GLY HA2 H 1 4.139 0.000 . . . . . . . . . . 5769 1 379 . 1 1 56 56 GLY HA3 H 1 3.888 0.000 . . . . . . . . . . 5769 1 380 . 1 1 57 57 THR N N 15 110.037 0.000 . . . . . . . . . . 5769 1 381 . 1 1 57 57 THR H H 1 8.204 0.000 . . . . . . . . . . 5769 1 382 . 1 1 57 57 THR HA H 1 3.312 0.001 . . . . . . . . . . 5769 1 383 . 1 1 57 57 THR HB H 1 3.979 0.000 . . . . . . . . . . 5769 1 384 . 1 1 57 57 THR HG21 H 1 1.084 0.000 . . . . . . . . . . 5769 1 385 . 1 1 57 57 THR HG22 H 1 1.084 0.000 . . . . . . . . . . 5769 1 386 . 1 1 57 57 THR HG23 H 1 1.084 0.000 . . . . . . . . . . 5769 1 387 . 1 1 58 58 ALA N N 15 124.207 0.000 . . . . . . . . . . 5769 1 388 . 1 1 58 58 ALA H H 1 8.370 0.001 . . . . . . . . . . 5769 1 389 . 1 1 58 58 ALA HA H 1 3.982 0.000 . . . . . . . . . . 5769 1 390 . 1 1 58 58 ALA HB1 H 1 1.270 0.002 . . . . . . . . . . 5769 1 391 . 1 1 58 58 ALA HB2 H 1 1.270 0.002 . . . . . . . . . . 5769 1 392 . 1 1 58 58 ALA HB3 H 1 1.270 0.002 . . . . . . . . . . 5769 1 393 . 1 1 59 59 ALA N N 15 120.664 0.000 . . . . . . . . . . 5769 1 394 . 1 1 59 59 ALA H H 1 7.682 0.000 . . . . . . . . . . 5769 1 395 . 1 1 59 59 ALA HA H 1 3.997 0.003 . . . . . . . . . . 5769 1 396 . 1 1 59 59 ALA HB1 H 1 1.293 0.000 . . . . . . . . . . 5769 1 397 . 1 1 59 59 ALA HB2 H 1 1.293 0.000 . . . . . . . . . . 5769 1 398 . 1 1 59 59 ALA HB3 H 1 1.293 0.000 . . . . . . . . . . 5769 1 399 . 1 1 60 60 ILE N N 15 120.310 0.000 . . . . . . . . . . 5769 1 400 . 1 1 60 60 ILE H H 1 7.467 0.000 . . . . . . . . . . 5769 1 401 . 1 1 60 60 ILE HA H 1 3.228 0.001 . . . . . . . . . . 5769 1 402 . 1 1 60 60 ILE HB H 1 1.464 0.002 . . . . . . . . . . 5769 1 403 . 1 1 60 60 ILE HG21 H 1 0.480 0.003 . . . . . . . . . . 5769 1 404 . 1 1 60 60 ILE HG22 H 1 0.480 0.003 . . . . . . . . . . 5769 1 405 . 1 1 60 60 ILE HG23 H 1 0.480 0.003 . . . . . . . . . . 5769 1 406 . 1 1 60 60 ILE HG12 H 1 0.747 0.002 . . . . . . . . . . 5769 1 407 . 1 1 60 60 ILE HG13 H 1 0.637 0.002 . . . . . . . . . . 5769 1 408 . 1 1 60 60 ILE HD11 H 1 -0.056 0.001 . . . . . . . . . . 5769 1 409 . 1 1 60 60 ILE HD12 H 1 -0.056 0.001 . . . . . . . . . . 5769 1 410 . 1 1 60 60 ILE HD13 H 1 -0.056 0.001 . . . . . . . . . . 5769 1 411 . 1 1 61 61 GLN N N 15 118.067 0.000 . . . . . . . . . . 5769 1 412 . 1 1 61 61 GLN H H 1 8.209 0.000 . . . . . . . . . . 5769 1 413 . 1 1 61 61 GLN HA H 1 3.629 0.000 . . . . . . . . . . 5769 1 414 . 1 1 61 61 GLN HB2 H 1 2.013 0.000 . . . . . . . . . . 5769 1 415 . 1 1 61 61 GLN HG2 H 1 2.280 0.005 . . . . . . . . . . 5769 1 416 . 1 1 61 61 GLN HG3 H 1 2.138 0.000 . . . . . . . . . . 5769 1 417 . 1 1 61 61 GLN NE2 N 15 109.328 0.000 . . . . . . . . . . 5769 1 418 . 1 1 61 61 GLN HE21 H 1 7.211 0.000 . . . . . . . . . . 5769 1 419 . 1 1 61 61 GLN HE22 H 1 6.552 0.000 . . . . . . . . . . 5769 1 420 . 1 1 62 62 GLU N N 15 117.476 0.000 . . . . . . . . . . 5769 1 421 . 1 1 62 62 GLU H H 1 8.013 0.000 . . . . . . . . . . 5769 1 422 . 1 1 62 62 GLU HA H 1 3.953 0.000 . . . . . . . . . . 5769 1 423 . 1 1 62 62 GLU HB2 H 1 2.069 0.000 . . . . . . . . . . 5769 1 424 . 1 1 62 62 GLU HB3 H 1 1.989 0.002 . . . . . . . . . . 5769 1 425 . 1 1 62 62 GLU HG2 H 1 2.286 0.003 . . . . . . . . . . 5769 1 426 . 1 1 63 63 LYS N N 15 119.602 0.000 . . . . . . . . . . 5769 1 427 . 1 1 63 63 LYS H H 1 7.632 0.000 . . . . . . . . . . 5769 1 428 . 1 1 63 63 LYS HA H 1 3.964 0.005 . . . . . . . . . . 5769 1 429 . 1 1 63 63 LYS HB2 H 1 1.964 0.001 . . . . . . . . . . 5769 1 430 . 1 1 63 63 LYS HB3 H 1 1.803 0.001 . . . . . . . . . . 5769 1 431 . 1 1 63 63 LYS HG2 H 1 1.492 0.002 . . . . . . . . . . 5769 1 432 . 1 1 63 63 LYS HG3 H 1 1.103 0.000 . . . . . . . . . . 5769 1 433 . 1 1 63 63 LYS HD2 H 1 1.600 0.001 . . . . . . . . . . 5769 1 434 . 1 1 63 63 LYS HE2 H 1 2.813 0.000 . . . . . . . . . . 5769 1 435 . 1 1 63 63 LYS HE3 H 1 2.666 0.000 . . . . . . . . . . 5769 1 436 . 1 1 64 64 ILE N N 15 117.712 0.000 . . . . . . . . . . 5769 1 437 . 1 1 64 64 ILE H H 1 7.520 0.000 . . . . . . . . . . 5769 1 438 . 1 1 64 64 ILE HA H 1 3.329 0.001 . . . . . . . . . . 5769 1 439 . 1 1 64 64 ILE HB H 1 1.835 0.001 . . . . . . . . . . 5769 1 440 . 1 1 64 64 ILE HG21 H 1 0.602 0.000 . . . . . . . . . . 5769 1 441 . 1 1 64 64 ILE HG22 H 1 0.602 0.000 . . . . . . . . . . 5769 1 442 . 1 1 64 64 ILE HG23 H 1 0.602 0.000 . . . . . . . . . . 5769 1 443 . 1 1 64 64 ILE HG12 H 1 0.886 0.000 . . . . . . . . . . 5769 1 444 . 1 1 64 64 ILE HG13 H 1 0.752 0.002 . . . . . . . . . . 5769 1 445 . 1 1 64 64 ILE HD11 H 1 0.678 0.001 . . . . . . . . . . 5769 1 446 . 1 1 64 64 ILE HD12 H 1 0.678 0.001 . . . . . . . . . . 5769 1 447 . 1 1 64 64 ILE HD13 H 1 0.678 0.001 . . . . . . . . . . 5769 1 448 . 1 1 65 65 GLU N N 15 118.185 0.000 . . . . . . . . . . 5769 1 449 . 1 1 65 65 GLU H H 1 7.899 0.000 . . . . . . . . . . 5769 1 450 . 1 1 65 65 GLU HA H 1 4.629 0.000 . . . . . . . . . . 5769 1 451 . 1 1 65 65 GLU HB2 H 1 2.130 0.002 . . . . . . . . . . 5769 1 452 . 1 1 65 65 GLU HG2 H 1 2.463 0.001 . . . . . . . . . . 5769 1 453 . 1 1 65 65 GLU HG3 H 1 2.314 0.001 . . . . . . . . . . 5769 1 454 . 1 1 66 66 LYS N N 15 122.554 0.000 . . . . . . . . . . 5769 1 455 . 1 1 66 66 LYS H H 1 8.636 0.000 . . . . . . . . . . 5769 1 456 . 1 1 66 66 LYS HA H 1 3.976 0.000 . . . . . . . . . . 5769 1 457 . 1 1 66 66 LYS HB2 H 1 1.965 0.000 . . . . . . . . . . 5769 1 458 . 1 1 66 66 LYS HB3 H 1 1.832 0.002 . . . . . . . . . . 5769 1 459 . 1 1 66 66 LYS HG2 H 1 1.456 0.000 . . . . . . . . . . 5769 1 460 . 1 1 66 66 LYS HD2 H 1 1.546 0.002 . . . . . . . . . . 5769 1 461 . 1 1 66 66 LYS HE2 H 1 2.881 0.000 . . . . . . . . . . 5769 1 462 . 1 1 66 66 LYS HE3 H 1 2.832 0.000 . . . . . . . . . . 5769 1 463 . 1 1 67 67 LEU N N 15 118.303 0.000 . . . . . . . . . . 5769 1 464 . 1 1 67 67 LEU H H 1 7.832 0.000 . . . . . . . . . . 5769 1 465 . 1 1 67 67 LEU HA H 1 4.152 0.000 . . . . . . . . . . 5769 1 466 . 1 1 67 67 LEU HB2 H 1 2.223 0.001 . . . . . . . . . . 5769 1 467 . 1 1 67 67 LEU HB3 H 1 1.499 0.000 . . . . . . . . . . 5769 1 468 . 1 1 67 67 LEU HG H 1 1.926 0.002 . . . . . . . . . . 5769 1 469 . 1 1 67 67 LEU HD11 H 1 0.787 0.001 . . . . . . . . . . 5769 1 470 . 1 1 67 67 LEU HD12 H 1 0.787 0.001 . . . . . . . . . . 5769 1 471 . 1 1 67 67 LEU HD13 H 1 0.787 0.001 . . . . . . . . . . 5769 1 472 . 1 1 67 67 LEU HD21 H 1 0.762 0.002 . . . . . . . . . . 5769 1 473 . 1 1 67 67 LEU HD22 H 1 0.762 0.002 . . . . . . . . . . 5769 1 474 . 1 1 67 67 LEU HD23 H 1 0.762 0.002 . . . . . . . . . . 5769 1 475 . 1 1 68 68 GLY N N 15 104.132 0.000 . . . . . . . . . . 5769 1 476 . 1 1 68 68 GLY H H 1 7.644 0.000 . . . . . . . . . . 5769 1 477 . 1 1 68 68 GLY HA2 H 1 3.882 0.000 . . . . . . . . . . 5769 1 478 . 1 1 68 68 GLY HA3 H 1 3.362 0.000 . . . . . . . . . . 5769 1 479 . 1 1 69 69 TYR N N 15 119.720 0.000 . . . . . . . . . . 5769 1 480 . 1 1 69 69 TYR H H 1 7.170 0.000 . . . . . . . . . . 5769 1 481 . 1 1 69 69 TYR HA H 1 4.571 0.000 . . . . . . . . . . 5769 1 482 . 1 1 69 69 TYR HB2 H 1 3.071 0.000 . . . . . . . . . . 5769 1 483 . 1 1 69 69 TYR HB3 H 1 2.189 0.000 . . . . . . . . . . 5769 1 484 . 1 1 69 69 TYR HD1 H 1 6.673 0.000 . . . . . . . . . . 5769 1 485 . 1 1 69 69 TYR HE1 H 1 6.734 0.000 . . . . . . . . . . 5769 1 486 . 1 1 70 70 HIS N N 15 114.996 0.000 . . . . . . . . . . 5769 1 487 . 1 1 70 70 HIS H H 1 7.734 0.000 . . . . . . . . . . 5769 1 488 . 1 1 70 70 HIS HA H 1 5.067 0.000 . . . . . . . . . . 5769 1 489 . 1 1 70 70 HIS HB2 H 1 3.049 0.001 . . . . . . . . . . 5769 1 490 . 1 1 70 70 HIS HB3 H 1 2.892 0.000 . . . . . . . . . . 5769 1 491 . 1 1 70 70 HIS HD2 H 1 6.952 0.000 . . . . . . . . . . 5769 1 492 . 1 1 71 71 VAL N N 15 125.034 0.000 . . . . . . . . . . 5769 1 493 . 1 1 71 71 VAL H H 1 8.865 0.000 . . . . . . . . . . 5769 1 494 . 1 1 71 71 VAL HA H 1 4.388 0.000 . . . . . . . . . . 5769 1 495 . 1 1 71 71 VAL HB H 1 1.852 0.000 . . . . . . . . . . 5769 1 496 . 1 1 71 71 VAL HG11 H 1 0.882 0.002 . . . . . . . . . . 5769 1 497 . 1 1 71 71 VAL HG12 H 1 0.882 0.002 . . . . . . . . . . 5769 1 498 . 1 1 71 71 VAL HG13 H 1 0.882 0.002 . . . . . . . . . . 5769 1 499 . 1 1 71 71 VAL HG21 H 1 0.796 0.000 . . . . . . . . . . 5769 1 500 . 1 1 71 71 VAL HG22 H 1 0.796 0.000 . . . . . . . . . . 5769 1 501 . 1 1 71 71 VAL HG23 H 1 0.796 0.000 . . . . . . . . . . 5769 1 502 . 1 1 72 72 VAL N N 15 128.340 0.000 . . . . . . . . . . 5769 1 503 . 1 1 72 72 VAL H H 1 8.446 0.000 . . . . . . . . . . 5769 1 504 . 1 1 72 72 VAL HA H 1 3.842 0.000 . . . . . . . . . . 5769 1 505 . 1 1 72 72 VAL HB H 1 1.763 0.000 . . . . . . . . . . 5769 1 506 . 1 1 72 72 VAL HG11 H 1 0.765 0.002 . . . . . . . . . . 5769 1 507 . 1 1 72 72 VAL HG12 H 1 0.765 0.002 . . . . . . . . . . 5769 1 508 . 1 1 72 72 VAL HG13 H 1 0.765 0.002 . . . . . . . . . . 5769 1 509 . 1 1 72 72 VAL HG21 H 1 0.660 0.000 . . . . . . . . . . 5769 1 510 . 1 1 72 72 VAL HG22 H 1 0.660 0.000 . . . . . . . . . . 5769 1 511 . 1 1 72 72 VAL HG23 H 1 0.660 0.000 . . . . . . . . . . 5769 1 512 . 1 1 73 73 ILE N N 15 126.923 0.000 . . . . . . . . . . 5769 1 513 . 1 1 73 73 ILE H H 1 8.255 0.000 . . . . . . . . . . 5769 1 514 . 1 1 73 73 ILE HA H 1 4.167 0.000 . . . . . . . . . . 5769 1 515 . 1 1 73 73 ILE HB H 1 1.734 0.000 . . . . . . . . . . 5769 1 516 . 1 1 73 73 ILE HG21 H 1 0.791 0.000 . . . . . . . . . . 5769 1 517 . 1 1 73 73 ILE HG22 H 1 0.791 0.000 . . . . . . . . . . 5769 1 518 . 1 1 73 73 ILE HG23 H 1 0.791 0.000 . . . . . . . . . . 5769 1 519 . 1 1 73 73 ILE HG12 H 1 1.341 0.000 . . . . . . . . . . 5769 1 520 . 1 1 73 73 ILE HG13 H 1 1.056 0.002 . . . . . . . . . . 5769 1 521 . 1 1 73 73 ILE HD11 H 1 0.707 0.000 . . . . . . . . . . 5769 1 522 . 1 1 73 73 ILE HD12 H 1 0.707 0.000 . . . . . . . . . . 5769 1 523 . 1 1 73 73 ILE HD13 H 1 0.707 0.000 . . . . . . . . . . 5769 1 524 . 1 1 74 74 GLU N N 15 125.742 0.000 . . . . . . . . . . 5769 1 525 . 1 1 74 74 GLU H H 1 8.550 0.000 . . . . . . . . . . 5769 1 526 . 1 1 74 74 GLU HA H 1 4.173 0.000 . . . . . . . . . . 5769 1 527 . 1 1 74 74 GLU HB2 H 1 1.959 0.002 . . . . . . . . . . 5769 1 528 . 1 1 74 74 GLU HB3 H 1 1.875 0.001 . . . . . . . . . . 5769 1 529 . 1 1 74 74 GLU HG2 H 1 2.159 0.002 . . . . . . . . . . 5769 1 530 . 1 1 75 75 GLY N N 15 110.273 0.000 . . . . . . . . . . 5769 1 531 . 1 1 75 75 GLY H H 1 8.433 0.000 . . . . . . . . . . 5769 1 532 . 1 1 75 75 GLY HA2 H 1 3.840 0.000 . . . . . . . . . . 5769 1 533 . 1 1 75 75 GLY HA3 H 1 3.775 0.000 . . . . . . . . . . 5769 1 534 . 1 1 76 76 ARG N N 15 125.270 0.000 . . . . . . . . . . 5769 1 535 . 1 1 76 76 ARG H H 1 7.731 0.000 . . . . . . . . . . 5769 1 536 . 1 1 76 76 ARG HA H 1 4.140 0.000 . . . . . . . . . . 5769 1 537 . 1 1 76 76 ARG HB2 H 1 1.766 0.000 . . . . . . . . . . 5769 1 538 . 1 1 76 76 ARG HB3 H 1 1.632 0.000 . . . . . . . . . . 5769 1 539 . 1 1 76 76 ARG HG2 H 1 1.476 0.000 . . . . . . . . . . 5769 1 540 . 1 1 76 76 ARG HD2 H 1 3.078 0.000 . . . . . . . . . . 5769 1 stop_ save_