data_4589 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4589 _Entry.Title ; NMR Solution Structure of the Last Unknown Module of the Cellulosomal Scaffoldin Protein CIPC of Clostridum cellulolyticum ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-05-05 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date 2001-03-08 _Entry.Original_release_date 2001-03-08 _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 A. Mosbah . . . 4589 2 A. Belaich . . . 4589 3 O. Bornet . . . 4589 4 J. Belaich . P. . 4589 5 B. Henrissat . . . 4589 6 H. Darbon . . . 4589 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4589 coupling_constants 1 4589 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 86 4589 '1H chemical shifts' 525 4589 'coupling constants' 77 4589 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 . . 2001-03-08 2000-05-05 original author . 4589 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1EHX 'BMRB Entry Tracking System' 4589 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4589 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20534886 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR Solution Structure of the Last Unknown Module of the Cellulosomal Scaffoldin Protein CIPC of Clostridum cellulolyticum ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 304 _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 201 _Citation.Page_last 217 _Citation.Year 2000 _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 A. Mosbah . . . 4589 1 2 A. Belaich . . . 4589 1 3 O. Bornet . . . 4589 1 4 J. Belaich . P. . 4589 1 5 B. Henrissat . . . 4589 1 6 H. Darbon . . . 4589 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '3.10 helix' 4589 1 beta-beta-barrels 4589 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_scaffoldin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_scaffoldin _Assembly.Entry_ID 4589 _Assembly.ID 1 _Assembly.Name 'scaffoldin protein' _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 'not present' _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 4589 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 'scaffoldin protein' 1 $scaffoldin . . . native . . . . . 4589 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 1EHX . . . . . . 4589 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID scaffoldin abbreviation 4589 1 'scaffoldin protein' system 4589 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_scaffoldin _Entity.Sf_category entity _Entity.Sf_framecode scaffoldin _Entity.Entry_ID 4589 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'scaffoldin protein' _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 ; MQDPTINPTSISAKAGSFAD TKITLTPNGNTFNGISELQS SQYTKGTNEVTLLASYLNTL PENTTKTLTFDFGVGTKNPK LTITVLPKDIPGLE ; _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 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 1EHX . "Nmr Solution Structure Of The Last Unknown Module Of The Cellulosomal Scaffoldin Protein Cipc Of Clostridum Cellulolyticum" . . . . . 100.00 94 100.00 100.00 1.86e-57 . . . . 4589 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'scaffoldin protein' common 4589 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 . 4589 1 2 . GLN . 4589 1 3 . ASP . 4589 1 4 . PRO . 4589 1 5 . THR . 4589 1 6 . ILE . 4589 1 7 . ASN . 4589 1 8 . PRO . 4589 1 9 . THR . 4589 1 10 . SER . 4589 1 11 . ILE . 4589 1 12 . SER . 4589 1 13 . ALA . 4589 1 14 . LYS . 4589 1 15 . ALA . 4589 1 16 . GLY . 4589 1 17 . SER . 4589 1 18 . PHE . 4589 1 19 . ALA . 4589 1 20 . ASP . 4589 1 21 . THR . 4589 1 22 . LYS . 4589 1 23 . ILE . 4589 1 24 . THR . 4589 1 25 . LEU . 4589 1 26 . THR . 4589 1 27 . PRO . 4589 1 28 . ASN . 4589 1 29 . GLY . 4589 1 30 . ASN . 4589 1 31 . THR . 4589 1 32 . PHE . 4589 1 33 . ASN . 4589 1 34 . GLY . 4589 1 35 . ILE . 4589 1 36 . SER . 4589 1 37 . GLU . 4589 1 38 . LEU . 4589 1 39 . GLN . 4589 1 40 . SER . 4589 1 41 . SER . 4589 1 42 . GLN . 4589 1 43 . TYR . 4589 1 44 . THR . 4589 1 45 . LYS . 4589 1 46 . GLY . 4589 1 47 . THR . 4589 1 48 . ASN . 4589 1 49 . GLU . 4589 1 50 . VAL . 4589 1 51 . THR . 4589 1 52 . LEU . 4589 1 53 . LEU . 4589 1 54 . ALA . 4589 1 55 . SER . 4589 1 56 . TYR . 4589 1 57 . LEU . 4589 1 58 . ASN . 4589 1 59 . THR . 4589 1 60 . LEU . 4589 1 61 . PRO . 4589 1 62 . GLU . 4589 1 63 . ASN . 4589 1 64 . THR . 4589 1 65 . THR . 4589 1 66 . LYS . 4589 1 67 . THR . 4589 1 68 . LEU . 4589 1 69 . THR . 4589 1 70 . PHE . 4589 1 71 . ASP . 4589 1 72 . PHE . 4589 1 73 . GLY . 4589 1 74 . VAL . 4589 1 75 . GLY . 4589 1 76 . THR . 4589 1 77 . LYS . 4589 1 78 . ASN . 4589 1 79 . PRO . 4589 1 80 . LYS . 4589 1 81 . LEU . 4589 1 82 . THR . 4589 1 83 . ILE . 4589 1 84 . THR . 4589 1 85 . VAL . 4589 1 86 . LEU . 4589 1 87 . PRO . 4589 1 88 . LYS . 4589 1 89 . ASP . 4589 1 90 . ILE . 4589 1 91 . PRO . 4589 1 92 . GLY . 4589 1 93 . LEU . 4589 1 94 . GLU . 4589 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 4589 1 . GLN 2 2 4589 1 . ASP 3 3 4589 1 . PRO 4 4 4589 1 . THR 5 5 4589 1 . ILE 6 6 4589 1 . ASN 7 7 4589 1 . PRO 8 8 4589 1 . THR 9 9 4589 1 . SER 10 10 4589 1 . ILE 11 11 4589 1 . SER 12 12 4589 1 . ALA 13 13 4589 1 . LYS 14 14 4589 1 . ALA 15 15 4589 1 . GLY 16 16 4589 1 . SER 17 17 4589 1 . PHE 18 18 4589 1 . ALA 19 19 4589 1 . ASP 20 20 4589 1 . THR 21 21 4589 1 . LYS 22 22 4589 1 . ILE 23 23 4589 1 . THR 24 24 4589 1 . LEU 25 25 4589 1 . THR 26 26 4589 1 . PRO 27 27 4589 1 . ASN 28 28 4589 1 . GLY 29 29 4589 1 . ASN 30 30 4589 1 . THR 31 31 4589 1 . PHE 32 32 4589 1 . ASN 33 33 4589 1 . GLY 34 34 4589 1 . ILE 35 35 4589 1 . SER 36 36 4589 1 . GLU 37 37 4589 1 . LEU 38 38 4589 1 . GLN 39 39 4589 1 . SER 40 40 4589 1 . SER 41 41 4589 1 . GLN 42 42 4589 1 . TYR 43 43 4589 1 . THR 44 44 4589 1 . LYS 45 45 4589 1 . GLY 46 46 4589 1 . THR 47 47 4589 1 . ASN 48 48 4589 1 . GLU 49 49 4589 1 . VAL 50 50 4589 1 . THR 51 51 4589 1 . LEU 52 52 4589 1 . LEU 53 53 4589 1 . ALA 54 54 4589 1 . SER 55 55 4589 1 . TYR 56 56 4589 1 . LEU 57 57 4589 1 . ASN 58 58 4589 1 . THR 59 59 4589 1 . LEU 60 60 4589 1 . PRO 61 61 4589 1 . GLU 62 62 4589 1 . ASN 63 63 4589 1 . THR 64 64 4589 1 . THR 65 65 4589 1 . LYS 66 66 4589 1 . THR 67 67 4589 1 . LEU 68 68 4589 1 . THR 69 69 4589 1 . PHE 70 70 4589 1 . ASP 71 71 4589 1 . PHE 72 72 4589 1 . GLY 73 73 4589 1 . VAL 74 74 4589 1 . GLY 75 75 4589 1 . THR 76 76 4589 1 . LYS 77 77 4589 1 . ASN 78 78 4589 1 . PRO 79 79 4589 1 . LYS 80 80 4589 1 . LEU 81 81 4589 1 . THR 82 82 4589 1 . ILE 83 83 4589 1 . THR 84 84 4589 1 . VAL 85 85 4589 1 . LEU 86 86 4589 1 . PRO 87 87 4589 1 . LYS 88 88 4589 1 . ASP 89 89 4589 1 . ILE 90 90 4589 1 . PRO 91 91 4589 1 . GLY 92 92 4589 1 . LEU 93 93 4589 1 . GLU 94 94 4589 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 4589 _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 $scaffoldin . 1521 organism . 'Clostridium cellulolyticum' 'Clostridium cellulolyticum' . . Bacteria . Clostridium cellulolyticum . . . . . . . . . . . . . . . . . . . . . 4589 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 4589 _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 $scaffoldin . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4589 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4589 _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 'scaffoldin protein' [U-15N] . . 1 $scaffoldin . . 25 . . mM . . . . 4589 1 2 'sodium acetate buffer' . . . . . . . 20 . . mM . . . . 4589 1 3 H2O . . . . . . . 90 . . % . . . . 4589 1 4 D2O . . . . . . . 10 . . % . . . . 4589 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 4589 _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 5.0 . n/a 4589 1 pressure 1 . atm 4589 1 temperature 300 . K 4589 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4589 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 4589 1 stop_ save_ save_Xeasy _Software.Sf_category software _Software.Sf_framecode Xeasy _Software.Entry_ID 4589 _Software.ID 2 _Software.Name XEASY _Software.Version 1.2 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4589 2 stop_ save_ save_DIANA _Software.Sf_category software _Software.Sf_framecode DIANA _Software.Entry_ID 4589 _Software.ID 3 _Software.Name DIANA _Software.Version 2.8 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 4589 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 4589 _Software.ID 4 _Software.Name CNS _Software.Version 1.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4589 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 4589 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4589 _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 DRX . 500 . . . 4589 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 4589 _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' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4589 1 2 '3D 15N-separated_NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4589 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4589 1 4 '2D 15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4589 1 5 '2D 15N HSQC_NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4589 1 6 '2D 15N HSQC_TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4589 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 4589 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4589 _NMR_spec_expt.ID 2 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4589 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4589 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 15N HSQC' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4589 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '2D 15N HSQC_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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4589 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '2D 15N HSQC_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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4589 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4589 1 N 15 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4589 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 4589 _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 . 4589 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 2 2 GLN N N 15 120.05 . . . . . . . . . . . 4589 1 2 . 1 1 2 2 GLN H H 1 8.04 . . . . . . . . . . . 4589 1 3 . 1 1 2 2 GLN HA H 1 4.39 . . . . . . . . . . . 4589 1 4 . 1 1 2 2 GLN HB2 H 1 1.59 . . . . . . . . . . . 4589 1 5 . 1 1 2 2 GLN HB3 H 1 1.53 . . . . . . . . . . . 4589 1 6 . 1 1 2 2 GLN HG2 H 1 1.65 . . . . . . . . . . . 4589 1 7 . 1 1 3 3 ASP N N 15 115.81 . . . . . . . . . . . 4589 1 8 . 1 1 3 3 ASP H H 1 7.19 . . . . . . . . . . . 4589 1 9 . 1 1 3 3 ASP HA H 1 4.69 . . . . . . . . . . . 4589 1 10 . 1 1 3 3 ASP HB2 H 1 3.76 . . . . . . . . . . . 4589 1 11 . 1 1 3 3 ASP HB3 H 1 3.57 . . . . . . . . . . . 4589 1 12 . 1 1 4 4 PRO HA H 1 4.57 . . . . . . . . . . . 4589 1 13 . 1 1 4 4 PRO HB2 H 1 1.93 . . . . . . . . . . . 4589 1 14 . 1 1 4 4 PRO HB3 H 1 1.81 . . . . . . . . . . . 4589 1 15 . 1 1 4 4 PRO HG2 H 1 1.58 . . . . . . . . . . . 4589 1 16 . 1 1 4 4 PRO HG3 H 1 0.86 . . . . . . . . . . . 4589 1 17 . 1 1 4 4 PRO HD2 H 1 3.98 . . . . . . . . . . . 4589 1 18 . 1 1 4 4 PRO HD3 H 1 3.81 . . . . . . . . . . . 4589 1 19 . 1 1 5 5 THR N N 15 110.17 . . . . . . . . . . . 4589 1 20 . 1 1 5 5 THR H H 1 8.05 . . . . . . . . . . . 4589 1 21 . 1 1 5 5 THR HA H 1 4.56 . . . . . . . . . . . 4589 1 22 . 1 1 5 5 THR HB H 1 4.22 . . . . . . . . . . . 4589 1 23 . 1 1 5 5 THR HG21 H 1 1.01 . . . . . . . . . . . 4589 1 24 . 1 1 5 5 THR HG22 H 1 1.01 . . . . . . . . . . . 4589 1 25 . 1 1 5 5 THR HG23 H 1 1.01 . . . . . . . . . . . 4589 1 26 . 1 1 6 6 ILE N N 15 112.11 . . . . . . . . . . . 4589 1 27 . 1 1 6 6 ILE H H 1 7.92 . . . . . . . . . . . 4589 1 28 . 1 1 6 6 ILE HA H 1 5.07 . . . . . . . . . . . 4589 1 29 . 1 1 6 6 ILE HB H 1 1.28 . . . . . . . . . . . 4589 1 30 . 1 1 6 6 ILE HG21 H 1 0.72 . . . . . . . . . . . 4589 1 31 . 1 1 6 6 ILE HG22 H 1 0.72 . . . . . . . . . . . 4589 1 32 . 1 1 6 6 ILE HG23 H 1 0.72 . . . . . . . . . . . 4589 1 33 . 1 1 6 6 ILE HD11 H 1 0.03 . . . . . . . . . . . 4589 1 34 . 1 1 6 6 ILE HD12 H 1 0.03 . . . . . . . . . . . 4589 1 35 . 1 1 6 6 ILE HD13 H 1 0.03 . . . . . . . . . . . 4589 1 36 . 1 1 7 7 ASN N N 15 117.64 . . . . . . . . . . . 4589 1 37 . 1 1 7 7 ASN H H 1 7.99 . . . . . . . . . . . 4589 1 38 . 1 1 7 7 ASN HA H 1 4.67 . . . . . . . . . . . 4589 1 39 . 1 1 7 7 ASN HB2 H 1 2.58 . . . . . . . . . . . 4589 1 40 . 1 1 7 7 ASN HD21 H 1 7.67 . . . . . . . . . . . 4589 1 41 . 1 1 7 7 ASN HD22 H 1 6.91 . . . . . . . . . . . 4589 1 42 . 1 1 8 8 PRO HA H 1 4.97 . . . . . . . . . . . 4589 1 43 . 1 1 8 8 PRO HB2 H 1 2.54 . . . . . . . . . . . 4589 1 44 . 1 1 8 8 PRO HB3 H 1 2.35 . . . . . . . . . . . 4589 1 45 . 1 1 8 8 PRO HG2 H 1 1.99 . . . . . . . . . . . 4589 1 46 . 1 1 8 8 PRO HG3 H 1 1.54 . . . . . . . . . . . 4589 1 47 . 1 1 8 8 PRO HD2 H 1 3.98 . . . . . . . . . . . 4589 1 48 . 1 1 8 8 PRO HD3 H 1 3.58 . . . . . . . . . . . 4589 1 49 . 1 1 9 9 THR N N 15 103.05 . . . . . . . . . . . 4589 1 50 . 1 1 9 9 THR H H 1 8.27 . . . . . . . . . . . 4589 1 51 . 1 1 9 9 THR HA H 1 4.96 . . . . . . . . . . . 4589 1 52 . 1 1 9 9 THR HB H 1 4.29 . . . . . . . . . . . 4589 1 53 . 1 1 9 9 THR HG21 H 1 1.28 . . . . . . . . . . . 4589 1 54 . 1 1 9 9 THR HG22 H 1 1.28 . . . . . . . . . . . 4589 1 55 . 1 1 9 9 THR HG23 H 1 1.28 . . . . . . . . . . . 4589 1 56 . 1 1 10 10 SER N N 15 118.11 . . . . . . . . . . . 4589 1 57 . 1 1 10 10 SER H H 1 7.52 . . . . . . . . . . . 4589 1 58 . 1 1 10 10 SER HA H 1 5.54 . . . . . . . . . . . 4589 1 59 . 1 1 10 10 SER HB2 H 1 3.85 . . . . . . . . . . . 4589 1 60 . 1 1 11 11 ILE N N 15 117.37 . . . . . . . . . . . 4589 1 61 . 1 1 11 11 ILE H H 1 8.63 . . . . . . . . . . . 4589 1 62 . 1 1 11 11 ILE HA H 1 4.85 . . . . . . . . . . . 4589 1 63 . 1 1 11 11 ILE HB H 1 2.15 . . . . . . . . . . . 4589 1 64 . 1 1 11 11 ILE HG21 H 1 0.97 . . . . . . . . . . . 4589 1 65 . 1 1 11 11 ILE HG22 H 1 0.97 . . . . . . . . . . . 4589 1 66 . 1 1 11 11 ILE HG23 H 1 0.97 . . . . . . . . . . . 4589 1 67 . 1 1 12 12 SER N N 15 117.14 . . . . . . . . . . . 4589 1 68 . 1 1 12 12 SER H H 1 8.50 . . . . . . . . . . . 4589 1 69 . 1 1 12 12 SER HA H 1 5.79 . . . . . . . . . . . 4589 1 70 . 1 1 12 12 SER HB2 H 1 3.77 . . . . . . . . . . . 4589 1 71 . 1 1 12 12 SER HB3 H 1 3.66 . . . . . . . . . . . 4589 1 72 . 1 1 13 13 ALA N N 15 122.98 . . . . . . . . . . . 4589 1 73 . 1 1 13 13 ALA H H 1 7.79 . . . . . . . . . . . 4589 1 74 . 1 1 13 13 ALA HA H 1 4.10 . . . . . . . . . . . 4589 1 75 . 1 1 13 13 ALA HB1 H 1 0.06 . . . . . . . . . . . 4589 1 76 . 1 1 13 13 ALA HB2 H 1 0.06 . . . . . . . . . . . 4589 1 77 . 1 1 13 13 ALA HB3 H 1 0.06 . . . . . . . . . . . 4589 1 78 . 1 1 14 14 LYS N N 15 132.72 . . . . . . . . . . . 4589 1 79 . 1 1 14 14 LYS H H 1 8.87 . . . . . . . . . . . 4589 1 80 . 1 1 14 14 LYS HA H 1 3.97 . . . . . . . . . . . 4589 1 81 . 1 1 14 14 LYS HB2 H 1 1.59 . . . . . . . . . . . 4589 1 82 . 1 1 14 14 LYS HB3 H 1 1.54 . . . . . . . . . . . 4589 1 83 . 1 1 14 14 LYS HG2 H 1 1.33 . . . . . . . . . . . 4589 1 84 . 1 1 14 14 LYS HD2 H 1 1.18 . . . . . . . . . . . 4589 1 85 . 1 1 14 14 LYS HE2 H 1 2.94 . . . . . . . . . . . 4589 1 86 . 1 1 15 15 ALA N N 15 125.49 . . . . . . . . . . . 4589 1 87 . 1 1 15 15 ALA H H 1 8.14 . . . . . . . . . . . 4589 1 88 . 1 1 15 15 ALA HA H 1 4.34 . . . . . . . . . . . 4589 1 89 . 1 1 15 15 ALA HB1 H 1 1.28 . . . . . . . . . . . 4589 1 90 . 1 1 15 15 ALA HB2 H 1 1.28 . . . . . . . . . . . 4589 1 91 . 1 1 15 15 ALA HB3 H 1 1.28 . . . . . . . . . . . 4589 1 92 . 1 1 16 16 GLY N N 15 111.31 . . . . . . . . . . . 4589 1 93 . 1 1 16 16 GLY H H 1 8.97 . . . . . . . . . . . 4589 1 94 . 1 1 16 16 GLY HA2 H 1 4.22 . . . . . . . . . . . 4589 1 95 . 1 1 16 16 GLY HA3 H 1 3.56 . . . . . . . . . . . 4589 1 96 . 1 1 17 17 SER N N 15 115.76 . . . . . . . . . . . 4589 1 97 . 1 1 17 17 SER H H 1 8.39 . . . . . . . . . . . 4589 1 98 . 1 1 17 17 SER HA H 1 4.72 . . . . . . . . . . . 4589 1 99 . 1 1 17 17 SER HB2 H 1 3.88 . . . . . . . . . . . 4589 1 100 . 1 1 17 17 SER HB3 H 1 3.80 . . . . . . . . . . . 4589 1 101 . 1 1 18 18 PHE N N 15 124.35 . . . . . . . . . . . 4589 1 102 . 1 1 18 18 PHE H H 1 9.62 . . . . . . . . . . . 4589 1 103 . 1 1 18 18 PHE HA H 1 4.16 . . . . . . . . . . . 4589 1 104 . 1 1 18 18 PHE HB2 H 1 2.89 . . . . . . . . . . . 4589 1 105 . 1 1 18 18 PHE HB3 H 1 2.71 . . . . . . . . . . . 4589 1 106 . 1 1 19 19 ALA N N 15 125.03 . . . . . . . . . . . 4589 1 107 . 1 1 19 19 ALA H H 1 8.52 . . . . . . . . . . . 4589 1 108 . 1 1 19 19 ALA HA H 1 4.67 . . . . . . . . . . . 4589 1 109 . 1 1 19 19 ALA HB1 H 1 1.44 . . . . . . . . . . . 4589 1 110 . 1 1 19 19 ALA HB2 H 1 1.44 . . . . . . . . . . . 4589 1 111 . 1 1 19 19 ALA HB3 H 1 1.44 . . . . . . . . . . . 4589 1 112 . 1 1 20 20 ASP N N 15 122.76 . . . . . . . . . . . 4589 1 113 . 1 1 20 20 ASP H H 1 8.61 . . . . . . . . . . . 4589 1 114 . 1 1 20 20 ASP HA H 1 4.90 . . . . . . . . . . . 4589 1 115 . 1 1 20 20 ASP HB2 H 1 2.60 . . . . . . . . . . . 4589 1 116 . 1 1 20 20 ASP HB3 H 1 2.35 . . . . . . . . . . . 4589 1 117 . 1 1 21 21 THR N N 15 123.00 . . . . . . . . . . . 4589 1 118 . 1 1 21 21 THR H H 1 9.05 . . . . . . . . . . . 4589 1 119 . 1 1 21 21 THR HA H 1 4.58 . . . . . . . . . . . 4589 1 120 . 1 1 21 21 THR HB H 1 3.86 . . . . . . . . . . . 4589 1 121 . 1 1 21 21 THR HG21 H 1 1.24 . . . . . . . . . . . 4589 1 122 . 1 1 21 21 THR HG22 H 1 1.24 . . . . . . . . . . . 4589 1 123 . 1 1 21 21 THR HG23 H 1 1.24 . . . . . . . . . . . 4589 1 124 . 1 1 22 22 LYS N N 15 131.16 . . . . . . . . . . . 4589 1 125 . 1 1 22 22 LYS H H 1 8.94 . . . . . . . . . . . 4589 1 126 . 1 1 22 22 LYS HA H 1 4.95 . . . . . . . . . . . 4589 1 127 . 1 1 22 22 LYS HB2 H 1 1.78 . . . . . . . . . . . 4589 1 128 . 1 1 22 22 LYS HB3 H 1 1.63 . . . . . . . . . . . 4589 1 129 . 1 1 22 22 LYS HG2 H 1 1.38 . . . . . . . . . . . 4589 1 130 . 1 1 22 22 LYS HD2 H 1 1.31 . . . . . . . . . . . 4589 1 131 . 1 1 22 22 LYS HE2 H 1 2.85 . . . . . . . . . . . 4589 1 132 . 1 1 23 23 ILE N N 15 128.30 . . . . . . . . . . . 4589 1 133 . 1 1 23 23 ILE H H 1 9.48 . . . . . . . . . . . 4589 1 134 . 1 1 23 23 ILE HA H 1 4.56 . . . . . . . . . . . 4589 1 135 . 1 1 23 23 ILE HB H 1 2.05 . . . . . . . . . . . 4589 1 136 . 1 1 23 23 ILE HG21 H 1 0.71 . . . . . . . . . . . 4589 1 137 . 1 1 23 23 ILE HG22 H 1 0.71 . . . . . . . . . . . 4589 1 138 . 1 1 23 23 ILE HG23 H 1 0.71 . . . . . . . . . . . 4589 1 139 . 1 1 23 23 ILE HD11 H 1 0.57 . . . . . . . . . . . 4589 1 140 . 1 1 23 23 ILE HD12 H 1 0.57 . . . . . . . . . . . 4589 1 141 . 1 1 23 23 ILE HD13 H 1 0.57 . . . . . . . . . . . 4589 1 142 . 1 1 24 24 THR N N 15 124.43 . . . . . . . . . . . 4589 1 143 . 1 1 24 24 THR H H 1 9.16 . . . . . . . . . . . 4589 1 144 . 1 1 24 24 THR HA H 1 4.38 . . . . . . . . . . . 4589 1 145 . 1 1 24 24 THR HB H 1 4.16 . . . . . . . . . . . 4589 1 146 . 1 1 24 24 THR HG21 H 1 1.29 . . . . . . . . . . . 4589 1 147 . 1 1 24 24 THR HG22 H 1 1.29 . . . . . . . . . . . 4589 1 148 . 1 1 24 24 THR HG23 H 1 1.29 . . . . . . . . . . . 4589 1 149 . 1 1 25 25 LEU N N 15 127.40 . . . . . . . . . . . 4589 1 150 . 1 1 25 25 LEU H H 1 8.37 . . . . . . . . . . . 4589 1 151 . 1 1 25 25 LEU HA H 1 4.66 . . . . . . . . . . . 4589 1 152 . 1 1 25 25 LEU HB2 H 1 1.33 . . . . . . . . . . . 4589 1 153 . 1 1 25 25 LEU HB3 H 1 1.29 . . . . . . . . . . . 4589 1 154 . 1 1 25 25 LEU HG H 1 1.47 . . . . . . . . . . . 4589 1 155 . 1 1 25 25 LEU HD11 H 1 0.38 . . . . . . . . . . . 4589 1 156 . 1 1 25 25 LEU HD12 H 1 0.38 . . . . . . . . . . . 4589 1 157 . 1 1 25 25 LEU HD13 H 1 0.38 . . . . . . . . . . . 4589 1 158 . 1 1 25 25 LEU HD21 H 1 0.34 . . . . . . . . . . . 4589 1 159 . 1 1 25 25 LEU HD22 H 1 0.34 . . . . . . . . . . . 4589 1 160 . 1 1 25 25 LEU HD23 H 1 0.34 . . . . . . . . . . . 4589 1 161 . 1 1 26 26 THR N N 15 120.65 . . . . . . . . . . . 4589 1 162 . 1 1 26 26 THR H H 1 8.73 . . . . . . . . . . . 4589 1 163 . 1 1 26 26 THR HA H 1 3.98 . . . . . . . . . . . 4589 1 164 . 1 1 26 26 THR HB H 1 4.23 . . . . . . . . . . . 4589 1 165 . 1 1 26 26 THR HG21 H 1 1.08 . . . . . . . . . . . 4589 1 166 . 1 1 26 26 THR HG22 H 1 1.08 . . . . . . . . . . . 4589 1 167 . 1 1 26 26 THR HG23 H 1 1.08 . . . . . . . . . . . 4589 1 168 . 1 1 27 27 PRO HA H 1 4.58 . . . . . . . . . . . 4589 1 169 . 1 1 27 27 PRO HB2 H 1 2.73 . . . . . . . . . . . 4589 1 170 . 1 1 27 27 PRO HB3 H 1 2.43 . . . . . . . . . . . 4589 1 171 . 1 1 27 27 PRO HG2 H 1 2.30 . . . . . . . . . . . 4589 1 172 . 1 1 27 27 PRO HG3 H 1 2.06 . . . . . . . . . . . 4589 1 173 . 1 1 27 27 PRO HD2 H 1 3.90 . . . . . . . . . . . 4589 1 174 . 1 1 27 27 PRO HD3 H 1 3.57 . . . . . . . . . . . 4589 1 175 . 1 1 28 28 ASN N N 15 116.44 . . . . . . . . . . . 4589 1 176 . 1 1 28 28 ASN H H 1 8.86 . . . . . . . . . . . 4589 1 177 . 1 1 28 28 ASN HA H 1 4.30 . . . . . . . . . . . 4589 1 178 . 1 1 28 28 ASN HB2 H 1 2.78 . . . . . . . . . . . 4589 1 179 . 1 1 28 28 ASN HB3 H 1 2.19 . . . . . . . . . . . 4589 1 180 . 1 1 29 29 GLY N N 15 102.66 . . . . . . . . . . . 4589 1 181 . 1 1 29 29 GLY H H 1 8.20 . . . . . . . . . . . 4589 1 182 . 1 1 29 29 GLY HA2 H 1 4.23 . . . . . . . . . . . 4589 1 183 . 1 1 29 29 GLY HA3 H 1 3.64 . . . . . . . . . . . 4589 1 184 . 1 1 30 30 ASN N N 15 119.28 . . . . . . . . . . . 4589 1 185 . 1 1 30 30 ASN H H 1 7.40 . . . . . . . . . . . 4589 1 186 . 1 1 30 30 ASN HA H 1 4.95 . . . . . . . . . . . 4589 1 187 . 1 1 30 30 ASN HB2 H 1 3.25 . . . . . . . . . . . 4589 1 188 . 1 1 30 30 ASN HB3 H 1 2.77 . . . . . . . . . . . 4589 1 189 . 1 1 31 31 THR N N 15 121.05 . . . . . . . . . . . 4589 1 190 . 1 1 31 31 THR H H 1 9.11 . . . . . . . . . . . 4589 1 191 . 1 1 31 31 THR HA H 1 4.27 . . . . . . . . . . . 4589 1 192 . 1 1 31 31 THR HB H 1 4.02 . . . . . . . . . . . 4589 1 193 . 1 1 31 31 THR HG21 H 1 1.13 . . . . . . . . . . . 4589 1 194 . 1 1 31 31 THR HG22 H 1 1.13 . . . . . . . . . . . 4589 1 195 . 1 1 31 31 THR HG23 H 1 1.13 . . . . . . . . . . . 4589 1 196 . 1 1 32 32 PHE N N 15 127.09 . . . . . . . . . . . 4589 1 197 . 1 1 32 32 PHE H H 1 8.88 . . . . . . . . . . . 4589 1 198 . 1 1 32 32 PHE HA H 1 4.03 . . . . . . . . . . . 4589 1 199 . 1 1 32 32 PHE HB2 H 1 2.77 . . . . . . . . . . . 4589 1 200 . 1 1 33 33 ASN N N 15 127.72 . . . . . . . . . . . 4589 1 201 . 1 1 33 33 ASN H H 1 8.92 . . . . . . . . . . . 4589 1 202 . 1 1 33 33 ASN HA H 1 4.49 . . . . . . . . . . . 4589 1 203 . 1 1 33 33 ASN HB2 H 1 2.48 . . . . . . . . . . . 4589 1 204 . 1 1 33 33 ASN HB3 H 1 2.25 . . . . . . . . . . . 4589 1 205 . 1 1 34 34 GLY N N 15 104.26 . . . . . . . . . . . 4589 1 206 . 1 1 34 34 GLY H H 1 5.37 . . . . . . . . . . . 4589 1 207 . 1 1 34 34 GLY HA2 H 1 4.01 . . . . . . . . . . . 4589 1 208 . 1 1 35 35 ILE N N 15 118.61 . . . . . . . . . . . 4589 1 209 . 1 1 35 35 ILE H H 1 6.73 . . . . . . . . . . . 4589 1 210 . 1 1 35 35 ILE HA H 1 4.54 . . . . . . . . . . . 4589 1 211 . 1 1 35 35 ILE HB H 1 0.61 . . . . . . . . . . . 4589 1 212 . 1 1 35 35 ILE HG21 H 1 0.45 . . . . . . . . . . . 4589 1 213 . 1 1 35 35 ILE HG22 H 1 0.45 . . . . . . . . . . . 4589 1 214 . 1 1 35 35 ILE HG23 H 1 0.45 . . . . . . . . . . . 4589 1 215 . 1 1 35 35 ILE HD11 H 1 0.85 . . . . . . . . . . . 4589 1 216 . 1 1 35 35 ILE HD12 H 1 0.85 . . . . . . . . . . . 4589 1 217 . 1 1 35 35 ILE HD13 H 1 0.85 . . . . . . . . . . . 4589 1 218 . 1 1 36 36 SER N N 15 123.77 . . . . . . . . . . . 4589 1 219 . 1 1 36 36 SER H H 1 8.25 . . . . . . . . . . . 4589 1 220 . 1 1 36 36 SER HA H 1 3.97 . . . . . . . . . . . 4589 1 221 . 1 1 36 36 SER HB2 H 1 3.53 . . . . . . . . . . . 4589 1 222 . 1 1 36 36 SER HB3 H 1 3.53 . . . . . . . . . . . 4589 1 223 . 1 1 37 37 GLU N N 15 117.40 . . . . . . . . . . . 4589 1 224 . 1 1 37 37 GLU H H 1 9.26 . . . . . . . . . . . 4589 1 225 . 1 1 37 37 GLU HA H 1 4.09 . . . . . . . . . . . 4589 1 226 . 1 1 37 37 GLU HB2 H 1 2.11 . . . . . . . . . . . 4589 1 227 . 1 1 37 37 GLU HB3 H 1 1.89 . . . . . . . . . . . 4589 1 228 . 1 1 37 37 GLU HG2 H 1 2.68 . . . . . . . . . . . 4589 1 229 . 1 1 38 38 LEU N N 15 116.98 . . . . . . . . . . . 4589 1 230 . 1 1 38 38 LEU H H 1 7.03 . . . . . . . . . . . 4589 1 231 . 1 1 38 38 LEU HA H 1 4.67 . . . . . . . . . . . 4589 1 232 . 1 1 38 38 LEU HB2 H 1 1.57 . . . . . . . . . . . 4589 1 233 . 1 1 38 38 LEU HG H 1 1.16 . . . . . . . . . . . 4589 1 234 . 1 1 38 38 LEU HD11 H 1 0.22 . . . . . . . . . . . 4589 1 235 . 1 1 38 38 LEU HD12 H 1 0.22 . . . . . . . . . . . 4589 1 236 . 1 1 38 38 LEU HD13 H 1 0.22 . . . . . . . . . . . 4589 1 237 . 1 1 38 38 LEU HD21 H 1 0.28 . . . . . . . . . . . 4589 1 238 . 1 1 38 38 LEU HD22 H 1 0.28 . . . . . . . . . . . 4589 1 239 . 1 1 38 38 LEU HD23 H 1 0.28 . . . . . . . . . . . 4589 1 240 . 1 1 39 39 GLN N N 15 119.54 . . . . . . . . . . . 4589 1 241 . 1 1 39 39 GLN H H 1 8.32 . . . . . . . . . . . 4589 1 242 . 1 1 39 39 GLN HA H 1 4.59 . . . . . . . . . . . 4589 1 243 . 1 1 39 39 GLN HB2 H 1 1.66 . . . . . . . . . . . 4589 1 244 . 1 1 39 39 GLN HB3 H 1 1.58 . . . . . . . . . . . 4589 1 245 . 1 1 39 39 GLN HG2 H 1 2.35 . . . . . . . . . . . 4589 1 246 . 1 1 40 40 SER N N 15 117.78 . . . . . . . . . . . 4589 1 247 . 1 1 40 40 SER H H 1 8.87 . . . . . . . . . . . 4589 1 248 . 1 1 40 40 SER HA H 1 3.83 . . . . . . . . . . . 4589 1 249 . 1 1 40 40 SER HB2 H 1 3.14 . . . . . . . . . . . 4589 1 250 . 1 1 40 40 SER HB3 H 1 3.14 . . . . . . . . . . . 4589 1 251 . 1 1 41 41 SER N N 15 111.39 . . . . . . . . . . . 4589 1 252 . 1 1 41 41 SER H H 1 7.33 . . . . . . . . . . . 4589 1 253 . 1 1 41 41 SER HA H 1 4.28 . . . . . . . . . . . 4589 1 254 . 1 1 41 41 SER HB2 H 1 3.99 . . . . . . . . . . . 4589 1 255 . 1 1 41 41 SER HB3 H 1 3.78 . . . . . . . . . . . 4589 1 256 . 1 1 42 42 GLN N N 15 121.05 . . . . . . . . . . . 4589 1 257 . 1 1 42 42 GLN H H 1 7.96 . . . . . . . . . . . 4589 1 258 . 1 1 42 42 GLN HA H 1 4.36 . . . . . . . . . . . 4589 1 259 . 1 1 42 42 GLN HB2 H 1 2.23 . . . . . . . . . . . 4589 1 260 . 1 1 42 42 GLN HB3 H 1 2.16 . . . . . . . . . . . 4589 1 261 . 1 1 43 43 TYR N N 15 114.01 . . . . . . . . . . . 4589 1 262 . 1 1 43 43 TYR H H 1 7.43 . . . . . . . . . . . 4589 1 263 . 1 1 43 43 TYR HA H 1 5.29 . . . . . . . . . . . 4589 1 264 . 1 1 43 43 TYR HB2 H 1 2.89 . . . . . . . . . . . 4589 1 265 . 1 1 43 43 TYR HB3 H 1 2.76 . . . . . . . . . . . 4589 1 266 . 1 1 44 44 THR N N 15 113.39 . . . . . . . . . . . 4589 1 267 . 1 1 44 44 THR H H 1 9.03 . . . . . . . . . . . 4589 1 268 . 1 1 44 44 THR HA H 1 4.28 . . . . . . . . . . . 4589 1 269 . 1 1 44 44 THR HB H 1 4.13 . . . . . . . . . . . 4589 1 270 . 1 1 44 44 THR HG21 H 1 1.14 . . . . . . . . . . . 4589 1 271 . 1 1 44 44 THR HG22 H 1 1.14 . . . . . . . . . . . 4589 1 272 . 1 1 44 44 THR HG23 H 1 1.14 . . . . . . . . . . . 4589 1 273 . 1 1 45 45 LYS N N 15 124.59 . . . . . . . . . . . 4589 1 274 . 1 1 45 45 LYS H H 1 8.86 . . . . . . . . . . . 4589 1 275 . 1 1 45 45 LYS HA H 1 4.81 . . . . . . . . . . . 4589 1 276 . 1 1 45 45 LYS HB2 H 1 2.09 . . . . . . . . . . . 4589 1 277 . 1 1 45 45 LYS HB3 H 1 1.83 . . . . . . . . . . . 4589 1 278 . 1 1 45 45 LYS HG2 H 1 1.58 . . . . . . . . . . . 4589 1 279 . 1 1 46 46 GLY N N 15 115.41 . . . . . . . . . . . 4589 1 280 . 1 1 46 46 GLY H H 1 8.36 . . . . . . . . . . . 4589 1 281 . 1 1 46 46 GLY HA2 H 1 4.62 . . . . . . . . . . . 4589 1 282 . 1 1 46 46 GLY HA3 H 1 3.69 . . . . . . . . . . . 4589 1 283 . 1 1 47 47 THR N N 15 120.93 . . . . . . . . . . . 4589 1 284 . 1 1 47 47 THR H H 1 8.99 . . . . . . . . . . . 4589 1 285 . 1 1 47 47 THR HA H 1 4.27 . . . . . . . . . . . 4589 1 286 . 1 1 47 47 THR HB H 1 4.09 . . . . . . . . . . . 4589 1 287 . 1 1 47 47 THR HG21 H 1 1.23 . . . . . . . . . . . 4589 1 288 . 1 1 47 47 THR HG22 H 1 1.23 . . . . . . . . . . . 4589 1 289 . 1 1 47 47 THR HG23 H 1 1.23 . . . . . . . . . . . 4589 1 290 . 1 1 48 48 ASN N N 15 123.70 . . . . . . . . . . . 4589 1 291 . 1 1 48 48 ASN H H 1 9.16 . . . . . . . . . . . 4589 1 292 . 1 1 48 48 ASN HA H 1 4.35 . . . . . . . . . . . 4589 1 293 . 1 1 48 48 ASN HB2 H 1 3.48 . . . . . . . . . . . 4589 1 294 . 1 1 48 48 ASN HB3 H 1 3.01 . . . . . . . . . . . 4589 1 295 . 1 1 49 49 GLU N N 15 115.29 . . . . . . . . . . . 4589 1 296 . 1 1 49 49 GLU H H 1 7.24 . . . . . . . . . . . 4589 1 297 . 1 1 49 49 GLU HA H 1 5.26 . . . . . . . . . . . 4589 1 298 . 1 1 49 49 GLU HB2 H 1 1.99 . . . . . . . . . . . 4589 1 299 . 1 1 49 49 GLU HB3 H 1 1.85 . . . . . . . . . . . 4589 1 300 . 1 1 49 49 GLU HG2 H 1 2.08 . . . . . . . . . . . 4589 1 301 . 1 1 50 50 VAL N N 15 119.44 . . . . . . . . . . . 4589 1 302 . 1 1 50 50 VAL H H 1 8.92 . . . . . . . . . . . 4589 1 303 . 1 1 50 50 VAL HA H 1 5.11 . . . . . . . . . . . 4589 1 304 . 1 1 50 50 VAL HB H 1 2.14 . . . . . . . . . . . 4589 1 305 . 1 1 51 51 THR N N 15 120.76 . . . . . . . . . . . 4589 1 306 . 1 1 51 51 THR H H 1 8.86 . . . . . . . . . . . 4589 1 307 . 1 1 51 51 THR HA H 1 4.91 . . . . . . . . . . . 4589 1 308 . 1 1 51 51 THR HB H 1 4.12 . . . . . . . . . . . 4589 1 309 . 1 1 51 51 THR HG21 H 1 0.90 . . . . . . . . . . . 4589 1 310 . 1 1 51 51 THR HG22 H 1 0.90 . . . . . . . . . . . 4589 1 311 . 1 1 51 51 THR HG23 H 1 0.90 . . . . . . . . . . . 4589 1 312 . 1 1 52 52 LEU N N 15 128.71 . . . . . . . . . . . 4589 1 313 . 1 1 52 52 LEU H H 1 9.31 . . . . . . . . . . . 4589 1 314 . 1 1 52 52 LEU HA H 1 4.44 . . . . . . . . . . . 4589 1 315 . 1 1 52 52 LEU HB2 H 1 1.87 . . . . . . . . . . . 4589 1 316 . 1 1 52 52 LEU HB3 H 1 1.68 . . . . . . . . . . . 4589 1 317 . 1 1 52 52 LEU HG H 1 1.31 . . . . . . . . . . . 4589 1 318 . 1 1 52 52 LEU HD11 H 1 0.63 . . . . . . . . . . . 4589 1 319 . 1 1 52 52 LEU HD12 H 1 0.63 . . . . . . . . . . . 4589 1 320 . 1 1 52 52 LEU HD13 H 1 0.63 . . . . . . . . . . . 4589 1 321 . 1 1 52 52 LEU HD21 H 1 0.82 . . . . . . . . . . . 4589 1 322 . 1 1 52 52 LEU HD22 H 1 0.82 . . . . . . . . . . . 4589 1 323 . 1 1 52 52 LEU HD23 H 1 0.82 . . . . . . . . . . . 4589 1 324 . 1 1 53 53 LEU N N 15 124.64 . . . . . . . . . . . 4589 1 325 . 1 1 53 53 LEU H H 1 7.54 . . . . . . . . . . . 4589 1 326 . 1 1 53 53 LEU HA H 1 4.43 . . . . . . . . . . . 4589 1 327 . 1 1 53 53 LEU HB2 H 1 1.72 . . . . . . . . . . . 4589 1 328 . 1 1 53 53 LEU HB3 H 1 1.55 . . . . . . . . . . . 4589 1 329 . 1 1 53 53 LEU HG H 1 1.49 . . . . . . . . . . . 4589 1 330 . 1 1 53 53 LEU HD11 H 1 0.76 . . . . . . . . . . . 4589 1 331 . 1 1 53 53 LEU HD12 H 1 0.76 . . . . . . . . . . . 4589 1 332 . 1 1 53 53 LEU HD13 H 1 0.76 . . . . . . . . . . . 4589 1 333 . 1 1 53 53 LEU HD21 H 1 1.10 . . . . . . . . . . . 4589 1 334 . 1 1 53 53 LEU HD22 H 1 1.10 . . . . . . . . . . . 4589 1 335 . 1 1 53 53 LEU HD23 H 1 1.10 . . . . . . . . . . . 4589 1 336 . 1 1 54 54 ALA N N 15 130.99 . . . . . . . . . . . 4589 1 337 . 1 1 54 54 ALA H H 1 10.35 . . . . . . . . . . . 4589 1 338 . 1 1 54 54 ALA HA H 1 3.65 . . . . . . . . . . . 4589 1 339 . 1 1 54 54 ALA HB1 H 1 1.37 . . . . . . . . . . . 4589 1 340 . 1 1 54 54 ALA HB2 H 1 1.37 . . . . . . . . . . . 4589 1 341 . 1 1 54 54 ALA HB3 H 1 1.37 . . . . . . . . . . . 4589 1 342 . 1 1 55 55 SER N N 15 110.91 . . . . . . . . . . . 4589 1 343 . 1 1 55 55 SER H H 1 8.41 . . . . . . . . . . . 4589 1 344 . 1 1 55 55 SER HA H 1 4.01 . . . . . . . . . . . 4589 1 345 . 1 1 55 55 SER HB2 H 1 4.08 . . . . . . . . . . . 4589 1 346 . 1 1 56 56 TYR N N 15 121.98 . . . . . . . . . . . 4589 1 347 . 1 1 56 56 TYR H H 1 7.26 . . . . . . . . . . . 4589 1 348 . 1 1 56 56 TYR HA H 1 4.65 . . . . . . . . . . . 4589 1 349 . 1 1 56 56 TYR HB2 H 1 3.27 . . . . . . . . . . . 4589 1 350 . 1 1 56 56 TYR HB3 H 1 3.15 . . . . . . . . . . . 4589 1 351 . 1 1 57 57 LEU N N 15 123.75 . . . . . . . . . . . 4589 1 352 . 1 1 57 57 LEU H H 1 8.40 . . . . . . . . . . . 4589 1 353 . 1 1 57 57 LEU HA H 1 3.65 . . . . . . . . . . . 4589 1 354 . 1 1 57 57 LEU HB2 H 1 1.47 . . . . . . . . . . . 4589 1 355 . 1 1 57 57 LEU HB3 H 1 1.18 . . . . . . . . . . . 4589 1 356 . 1 1 57 57 LEU HG H 1 1.36 . . . . . . . . . . . 4589 1 357 . 1 1 57 57 LEU HD11 H 1 0.67 . . . . . . . . . . . 4589 1 358 . 1 1 57 57 LEU HD12 H 1 0.67 . . . . . . . . . . . 4589 1 359 . 1 1 57 57 LEU HD13 H 1 0.67 . . . . . . . . . . . 4589 1 360 . 1 1 57 57 LEU HD21 H 1 0.36 . . . . . . . . . . . 4589 1 361 . 1 1 57 57 LEU HD22 H 1 0.36 . . . . . . . . . . . 4589 1 362 . 1 1 57 57 LEU HD23 H 1 0.36 . . . . . . . . . . . 4589 1 363 . 1 1 58 58 ASN N N 15 113.97 . . . . . . . . . . . 4589 1 364 . 1 1 58 58 ASN H H 1 8.79 . . . . . . . . . . . 4589 1 365 . 1 1 58 58 ASN HA H 1 5.26 . . . . . . . . . . . 4589 1 366 . 1 1 58 58 ASN HB2 H 1 2.94 . . . . . . . . . . . 4589 1 367 . 1 1 58 58 ASN HB3 H 1 2.80 . . . . . . . . . . . 4589 1 368 . 1 1 59 59 THR N N 15 111.59 . . . . . . . . . . . 4589 1 369 . 1 1 59 59 THR H H 1 7.82 . . . . . . . . . . . 4589 1 370 . 1 1 59 59 THR HA H 1 4.42 . . . . . . . . . . . 4589 1 371 . 1 1 59 59 THR HB H 1 4.32 . . . . . . . . . . . 4589 1 372 . 1 1 59 59 THR HG21 H 1 1.36 . . . . . . . . . . . 4589 1 373 . 1 1 59 59 THR HG22 H 1 1.36 . . . . . . . . . . . 4589 1 374 . 1 1 59 59 THR HG23 H 1 1.36 . . . . . . . . . . . 4589 1 375 . 1 1 60 60 LEU N N 15 124.95 . . . . . . . . . . . 4589 1 376 . 1 1 60 60 LEU H H 1 7.01 . . . . . . . . . . . 4589 1 377 . 1 1 60 60 LEU HA H 1 3.98 . . . . . . . . . . . 4589 1 378 . 1 1 60 60 LEU HB2 H 1 1.75 . . . . . . . . . . . 4589 1 379 . 1 1 60 60 LEU HB3 H 1 1.75 . . . . . . . . . . . 4589 1 380 . 1 1 60 60 LEU HG H 1 1.1 . . . . . . . . . . . 4589 1 381 . 1 1 61 61 PRO HA H 1 4.85 . . . . . . . . . . . 4589 1 382 . 1 1 61 61 PRO HB2 H 1 2.31 . . . . . . . . . . . 4589 1 383 . 1 1 61 61 PRO HB3 H 1 1.96 . . . . . . . . . . . 4589 1 384 . 1 1 61 61 PRO HG2 H 1 2.06 . . . . . . . . . . . 4589 1 385 . 1 1 61 61 PRO HD2 H 1 4.09 . . . . . . . . . . . 4589 1 386 . 1 1 61 61 PRO HD3 H 1 3.68 . . . . . . . . . . . 4589 1 387 . 1 1 62 62 GLU N N 15 118.49 . . . . . . . . . . . 4589 1 388 . 1 1 62 62 GLU H H 1 8.49 . . . . . . . . . . . 4589 1 389 . 1 1 62 62 GLU HA H 1 3.69 . . . . . . . . . . . 4589 1 390 . 1 1 62 62 GLU HB2 H 1 1.95 . . . . . . . . . . . 4589 1 391 . 1 1 62 62 GLU HB3 H 1 2.06 . . . . . . . . . . . 4589 1 392 . 1 1 62 62 GLU HG2 H 1 2.33 . . . . . . . . . . . 4589 1 393 . 1 1 62 62 GLU HG3 H 1 2.24 . . . . . . . . . . . 4589 1 394 . 1 1 63 63 ASN N N 15 114.19 . . . . . . . . . . . 4589 1 395 . 1 1 63 63 ASN H H 1 7.59 . . . . . . . . . . . 4589 1 396 . 1 1 63 63 ASN HA H 1 4.53 . . . . . . . . . . . 4589 1 397 . 1 1 63 63 ASN HB2 H 1 3.14 . . . . . . . . . . . 4589 1 398 . 1 1 63 63 ASN HB3 H 1 2.91 . . . . . . . . . . . 4589 1 399 . 1 1 64 64 THR N N 15 115.46 . . . . . . . . . . . 4589 1 400 . 1 1 64 64 THR H H 1 7.52 . . . . . . . . . . . 4589 1 401 . 1 1 64 64 THR HA H 1 4.69 . . . . . . . . . . . 4589 1 402 . 1 1 64 64 THR HB H 1 4.07 . . . . . . . . . . . 4589 1 403 . 1 1 64 64 THR HG21 H 1 1.14 . . . . . . . . . . . 4589 1 404 . 1 1 64 64 THR HG22 H 1 1.14 . . . . . . . . . . . 4589 1 405 . 1 1 64 64 THR HG23 H 1 1.14 . . . . . . . . . . . 4589 1 406 . 1 1 65 65 THR N N 15 117.54 . . . . . . . . . . . 4589 1 407 . 1 1 65 65 THR H H 1 8.34 . . . . . . . . . . . 4589 1 408 . 1 1 65 65 THR HA H 1 5.45 . . . . . . . . . . . 4589 1 409 . 1 1 65 65 THR HB H 1 3.96 . . . . . . . . . . . 4589 1 410 . 1 1 65 65 THR HG21 H 1 1.14 . . . . . . . . . . . 4589 1 411 . 1 1 65 65 THR HG22 H 1 1.14 . . . . . . . . . . . 4589 1 412 . 1 1 65 65 THR HG23 H 1 1.14 . . . . . . . . . . . 4589 1 413 . 1 1 66 66 LYS N N 15 129.05 . . . . . . . . . . . 4589 1 414 . 1 1 66 66 LYS H H 1 9.42 . . . . . . . . . . . 4589 1 415 . 1 1 66 66 LYS HA H 1 4.79 . . . . . . . . . . . 4589 1 416 . 1 1 66 66 LYS HB2 H 1 1.80 . . . . . . . . . . . 4589 1 417 . 1 1 66 66 LYS HB3 H 1 1.67 . . . . . . . . . . . 4589 1 418 . 1 1 66 66 LYS HG2 H 1 1.72 . . . . . . . . . . . 4589 1 419 . 1 1 66 66 LYS HD2 H 1 1.41 . . . . . . . . . . . 4589 1 420 . 1 1 66 66 LYS HD3 H 1 1.25 . . . . . . . . . . . 4589 1 421 . 1 1 67 67 THR N N 15 122.22 . . . . . . . . . . . 4589 1 422 . 1 1 67 67 THR H H 1 8.52 . . . . . . . . . . . 4589 1 423 . 1 1 67 67 THR HA H 1 5.34 . . . . . . . . . . . 4589 1 424 . 1 1 67 67 THR HB H 1 3.88 . . . . . . . . . . . 4589 1 425 . 1 1 67 67 THR HG21 H 1 1.13 . . . . . . . . . . . 4589 1 426 . 1 1 67 67 THR HG22 H 1 1.13 . . . . . . . . . . . 4589 1 427 . 1 1 67 67 THR HG23 H 1 1.13 . . . . . . . . . . . 4589 1 428 . 1 1 68 68 LEU N N 15 125.80 . . . . . . . . . . . 4589 1 429 . 1 1 68 68 LEU H H 1 9.15 . . . . . . . . . . . 4589 1 430 . 1 1 68 68 LEU HA H 1 4.74 . . . . . . . . . . . 4589 1 431 . 1 1 68 68 LEU HB2 H 1 1.78 . . . . . . . . . . . 4589 1 432 . 1 1 68 68 LEU HB3 H 1 1.52 . . . . . . . . . . . 4589 1 433 . 1 1 68 68 LEU HG H 1 1.23 . . . . . . . . . . . 4589 1 434 . 1 1 68 68 LEU HD11 H 1 0.83 . . . . . . . . . . . 4589 1 435 . 1 1 68 68 LEU HD12 H 1 0.83 . . . . . . . . . . . 4589 1 436 . 1 1 68 68 LEU HD13 H 1 0.83 . . . . . . . . . . . 4589 1 437 . 1 1 68 68 LEU HD21 H 1 0.76 . . . . . . . . . . . 4589 1 438 . 1 1 68 68 LEU HD22 H 1 0.76 . . . . . . . . . . . 4589 1 439 . 1 1 68 68 LEU HD23 H 1 0.76 . . . . . . . . . . . 4589 1 440 . 1 1 69 69 THR N N 15 124.95 . . . . . . . . . . . 4589 1 441 . 1 1 69 69 THR H H 1 11.31 . . . . . . . . . . . 4589 1 442 . 1 1 69 69 THR HA H 1 4.42 . . . . . . . . . . . 4589 1 443 . 1 1 69 69 THR HB H 1 4.18 . . . . . . . . . . . 4589 1 444 . 1 1 69 69 THR HG21 H 1 1.10 . . . . . . . . . . . 4589 1 445 . 1 1 69 69 THR HG22 H 1 1.10 . . . . . . . . . . . 4589 1 446 . 1 1 69 69 THR HG23 H 1 1.10 . . . . . . . . . . . 4589 1 447 . 1 1 70 70 PHE N N 15 130.94 . . . . . . . . . . . 4589 1 448 . 1 1 70 70 PHE H H 1 9.12 . . . . . . . . . . . 4589 1 449 . 1 1 70 70 PHE HA H 1 4.27 . . . . . . . . . . . 4589 1 450 . 1 1 70 70 PHE HB2 H 1 3.42 . . . . . . . . . . . 4589 1 451 . 1 1 70 70 PHE HB3 H 1 2.66 . . . . . . . . . . . 4589 1 452 . 1 1 71 71 ASP N N 15 124.35 . . . . . . . . . . . 4589 1 453 . 1 1 71 71 ASP H H 1 8.42 . . . . . . . . . . . 4589 1 454 . 1 1 71 71 ASP HA H 1 4.43 . . . . . . . . . . . 4589 1 455 . 1 1 71 71 ASP HB2 H 1 2.83 . . . . . . . . . . . 4589 1 456 . 1 1 71 71 ASP HB3 H 1 2.32 . . . . . . . . . . . 4589 1 457 . 1 1 72 72 PHE N N 15 129.08 . . . . . . . . . . . 4589 1 458 . 1 1 72 72 PHE H H 1 8.44 . . . . . . . . . . . 4589 1 459 . 1 1 72 72 PHE HA H 1 5.41 . . . . . . . . . . . 4589 1 460 . 1 1 72 72 PHE HB2 H 1 3.63 . . . . . . . . . . . 4589 1 461 . 1 1 72 72 PHE HB3 H 1 2.69 . . . . . . . . . . . 4589 1 462 . 1 1 73 73 GLY N N 15 109.55 . . . . . . . . . . . 4589 1 463 . 1 1 73 73 GLY H H 1 9.51 . . . . . . . . . . . 4589 1 464 . 1 1 73 73 GLY HA2 H 1 4.22 . . . . . . . . . . . 4589 1 465 . 1 1 73 73 GLY HA3 H 1 4.03 . . . . . . . . . . . 4589 1 466 . 1 1 74 74 VAL N N 15 109.33 . . . . . . . . . . . 4589 1 467 . 1 1 74 74 VAL H H 1 7.68 . . . . . . . . . . . 4589 1 468 . 1 1 74 74 VAL HA H 1 4.73 . . . . . . . . . . . 4589 1 469 . 1 1 74 74 VAL HB H 1 2.49 . . . . . . . . . . . 4589 1 470 . 1 1 75 75 GLY N N 15 113.92 . . . . . . . . . . . 4589 1 471 . 1 1 75 75 GLY H H 1 8.31 . . . . . . . . . . . 4589 1 472 . 1 1 75 75 GLY HA2 H 1 3.95 . . . . . . . . . . . 4589 1 473 . 1 1 75 75 GLY HA3 H 1 3.64 . . . . . . . . . . . 4589 1 474 . 1 1 76 76 THR N N 15 121.74 . . . . . . . . . . . 4589 1 475 . 1 1 76 76 THR H H 1 8.86 . . . . . . . . . . . 4589 1 476 . 1 1 76 76 THR HA H 1 4.75 . . . . . . . . . . . 4589 1 477 . 1 1 76 76 THR HB H 1 4.13 . . . . . . . . . . . 4589 1 478 . 1 1 76 76 THR HG21 H 1 1.33 . . . . . . . . . . . 4589 1 479 . 1 1 76 76 THR HG22 H 1 1.33 . . . . . . . . . . . 4589 1 480 . 1 1 76 76 THR HG23 H 1 1.33 . . . . . . . . . . . 4589 1 481 . 1 1 77 77 LYS N N 15 120.24 . . . . . . . . . . . 4589 1 482 . 1 1 77 77 LYS H H 1 7.75 . . . . . . . . . . . 4589 1 483 . 1 1 77 77 LYS HA H 1 4.34 . . . . . . . . . . . 4589 1 484 . 1 1 77 77 LYS HB2 H 1 1.90 . . . . . . . . . . . 4589 1 485 . 1 1 77 77 LYS HB3 H 1 1.72 . . . . . . . . . . . 4589 1 486 . 1 1 77 77 LYS HG2 H 1 1.50 . . . . . . . . . . . 4589 1 487 . 1 1 77 77 LYS HD2 H 1 1.38 . . . . . . . . . . . 4589 1 488 . 1 1 78 78 ASN N N 15 123.80 . . . . . . . . . . . 4589 1 489 . 1 1 78 78 ASN H H 1 8.07 . . . . . . . . . . . 4589 1 490 . 1 1 78 78 ASN HA H 1 4.84 . . . . . . . . . . . 4589 1 491 . 1 1 78 78 ASN HB2 H 1 3.07 . . . . . . . . . . . 4589 1 492 . 1 1 78 78 ASN HB3 H 1 2.74 . . . . . . . . . . . 4589 1 493 . 1 1 79 79 PRO HA H 1 4.54 . . . . . . . . . . . 4589 1 494 . 1 1 79 79 PRO HB2 H 1 2.28 . . . . . . . . . . . 4589 1 495 . 1 1 79 79 PRO HB3 H 1 1.90 . . . . . . . . . . . 4589 1 496 . 1 1 79 79 PRO HD2 H 1 3.15 . . . . . . . . . . . 4589 1 497 . 1 1 79 79 PRO HD3 H 1 2.92 . . . . . . . . . . . 4589 1 498 . 1 1 80 80 LYS N N 15 119.24 . . . . . . . . . . . 4589 1 499 . 1 1 80 80 LYS H H 1 7.93 . . . . . . . . . . . 4589 1 500 . 1 1 80 80 LYS HA H 1 5.56 . . . . . . . . . . . 4589 1 501 . 1 1 80 80 LYS HB2 H 1 1.68 . . . . . . . . . . . 4589 1 502 . 1 1 80 80 LYS HB3 H 1 1.56 . . . . . . . . . . . 4589 1 503 . 1 1 80 80 LYS HG2 H 1 1.50 . . . . . . . . . . . 4589 1 504 . 1 1 80 80 LYS HD2 H 1 1.45 . . . . . . . . . . . 4589 1 505 . 1 1 80 80 LYS HE2 H 1 3.00 . . . . . . . . . . . 4589 1 506 . 1 1 81 81 LEU N N 15 126.24 . . . . . . . . . . . 4589 1 507 . 1 1 81 81 LEU H H 1 9.32 . . . . . . . . . . . 4589 1 508 . 1 1 81 81 LEU HA H 1 4.91 . . . . . . . . . . . 4589 1 509 . 1 1 81 81 LEU HB2 H 1 1.77 . . . . . . . . . . . 4589 1 510 . 1 1 81 81 LEU HB3 H 1 1.32 . . . . . . . . . . . 4589 1 511 . 1 1 81 81 LEU HG H 1 0.82 . . . . . . . . . . . 4589 1 512 . 1 1 81 81 LEU HD11 H 1 0.69 . . . . . . . . . . . 4589 1 513 . 1 1 81 81 LEU HD12 H 1 0.69 . . . . . . . . . . . 4589 1 514 . 1 1 81 81 LEU HD13 H 1 0.69 . . . . . . . . . . . 4589 1 515 . 1 1 82 82 THR N N 15 123.01 . . . . . . . . . . . 4589 1 516 . 1 1 82 82 THR H H 1 8.28 . . . . . . . . . . . 4589 1 517 . 1 1 82 82 THR HA H 1 4.82 . . . . . . . . . . . 4589 1 518 . 1 1 82 82 THR HB H 1 4.01 . . . . . . . . . . . 4589 1 519 . 1 1 82 82 THR HG21 H 1 1.13 . . . . . . . . . . . 4589 1 520 . 1 1 82 82 THR HG22 H 1 1.13 . . . . . . . . . . . 4589 1 521 . 1 1 82 82 THR HG23 H 1 1.13 . . . . . . . . . . . 4589 1 522 . 1 1 83 83 ILE N N 15 129.95 . . . . . . . . . . . 4589 1 523 . 1 1 83 83 ILE H H 1 9.42 . . . . . . . . . . . 4589 1 524 . 1 1 83 83 ILE HA H 1 4.71 . . . . . . . . . . . 4589 1 525 . 1 1 83 83 ILE HB H 1 1.81 . . . . . . . . . . . 4589 1 526 . 1 1 83 83 ILE HD11 H 1 0.62 . . . . . . . . . . . 4589 1 527 . 1 1 83 83 ILE HD12 H 1 0.62 . . . . . . . . . . . 4589 1 528 . 1 1 83 83 ILE HD13 H 1 0.62 . . . . . . . . . . . 4589 1 529 . 1 1 84 84 THR N N 15 125.62 . . . . . . . . . . . 4589 1 530 . 1 1 84 84 THR H H 1 8.84 . . . . . . . . . . . 4589 1 531 . 1 1 84 84 THR HA H 1 4.78 . . . . . . . . . . . 4589 1 532 . 1 1 84 84 THR HB H 1 3.97 . . . . . . . . . . . 4589 1 533 . 1 1 84 84 THR HG21 H 1 1.13 . . . . . . . . . . . 4589 1 534 . 1 1 84 84 THR HG22 H 1 1.13 . . . . . . . . . . . 4589 1 535 . 1 1 84 84 THR HG23 H 1 1.13 . . . . . . . . . . . 4589 1 536 . 1 1 85 85 VAL N N 15 128.17 . . . . . . . . . . . 4589 1 537 . 1 1 85 85 VAL H H 1 8.81 . . . . . . . . . . . 4589 1 538 . 1 1 85 85 VAL HA H 1 4.74 . . . . . . . . . . . 4589 1 539 . 1 1 85 85 VAL HB H 1 2.34 . . . . . . . . . . . 4589 1 540 . 1 1 86 86 LEU N N 15 110.94 . . . . . . . . . . . 4589 1 541 . 1 1 86 86 LEU H H 1 7.51 . . . . . . . . . . . 4589 1 542 . 1 1 86 86 LEU HA H 1 4.02 . . . . . . . . . . . 4589 1 543 . 1 1 86 86 LEU HB2 H 1 3.07 . . . . . . . . . . . 4589 1 544 . 1 1 86 86 LEU HB3 H 1 3.07 . . . . . . . . . . . 4589 1 545 . 1 1 86 86 LEU HG H 1 2.91 . . . . . . . . . . . 4589 1 546 . 1 1 86 86 LEU HD11 H 1 0.82 . . . . . . . . . . . 4589 1 547 . 1 1 86 86 LEU HD12 H 1 0.82 . . . . . . . . . . . 4589 1 548 . 1 1 86 86 LEU HD13 H 1 0.82 . . . . . . . . . . . 4589 1 549 . 1 1 86 86 LEU HD21 H 1 0.73 . . . . . . . . . . . 4589 1 550 . 1 1 86 86 LEU HD22 H 1 0.73 . . . . . . . . . . . 4589 1 551 . 1 1 86 86 LEU HD23 H 1 0.73 . . . . . . . . . . . 4589 1 552 . 1 1 87 87 PRO HA H 1 4.58 . . . . . . . . . . . 4589 1 553 . 1 1 87 87 PRO HB2 H 1 2.33 . . . . . . . . . . . 4589 1 554 . 1 1 87 87 PRO HB3 H 1 1.89 . . . . . . . . . . . 4589 1 555 . 1 1 87 87 PRO HG2 H 1 2.06 . . . . . . . . . . . 4589 1 556 . 1 1 87 87 PRO HG3 H 1 1.96 . . . . . . . . . . . 4589 1 557 . 1 1 87 87 PRO HD2 H 1 3.96 . . . . . . . . . . . 4589 1 558 . 1 1 87 87 PRO HD3 H 1 3.78 . . . . . . . . . . . 4589 1 559 . 1 1 88 88 LYS N N 15 121.33 . . . . . . . . . . . 4589 1 560 . 1 1 88 88 LYS H H 1 8.65 . . . . . . . . . . . 4589 1 561 . 1 1 88 88 LYS HA H 1 4.08 . . . . . . . . . . . 4589 1 562 . 1 1 88 88 LYS HB2 H 1 1.78 . . . . . . . . . . . 4589 1 563 . 1 1 88 88 LYS HB3 H 1 1.74 . . . . . . . . . . . 4589 1 564 . 1 1 88 88 LYS HG2 H 1 1.65 . . . . . . . . . . . 4589 1 565 . 1 1 88 88 LYS HG3 H 1 1.52 . . . . . . . . . . . 4589 1 566 . 1 1 88 88 LYS HD2 H 1 1.47 . . . . . . . . . . . 4589 1 567 . 1 1 88 88 LYS HE2 H 1 2.93 . . . . . . . . . . . 4589 1 568 . 1 1 88 88 LYS HE3 H 1 3.62 . . . . . . . . . . . 4589 1 569 . 1 1 89 89 ASP N N 15 121.35 . . . . . . . . . . . 4589 1 570 . 1 1 89 89 ASP H H 1 8.35 . . . . . . . . . . . 4589 1 571 . 1 1 89 89 ASP HA H 1 4.57 . . . . . . . . . . . 4589 1 572 . 1 1 89 89 ASP HB2 H 1 2.58 . . . . . . . . . . . 4589 1 573 . 1 1 89 89 ASP HB3 H 1 2.44 . . . . . . . . . . . 4589 1 574 . 1 1 90 90 ILE N N 15 123.91 . . . . . . . . . . . 4589 1 575 . 1 1 90 90 ILE H H 1 8.19 . . . . . . . . . . . 4589 1 576 . 1 1 90 90 ILE HA H 1 3.98 . . . . . . . . . . . 4589 1 577 . 1 1 90 90 ILE HB H 1 1.82 . . . . . . . . . . . 4589 1 578 . 1 1 90 90 ILE HG12 H 1 1.50 . . . . . . . . . . . 4589 1 579 . 1 1 90 90 ILE HG21 H 1 1.15 . . . . . . . . . . . 4589 1 580 . 1 1 90 90 ILE HG22 H 1 1.15 . . . . . . . . . . . 4589 1 581 . 1 1 90 90 ILE HG23 H 1 1.15 . . . . . . . . . . . 4589 1 582 . 1 1 90 90 ILE HD11 H 1 0.91 . . . . . . . . . . . 4589 1 583 . 1 1 90 90 ILE HD12 H 1 0.91 . . . . . . . . . . . 4589 1 584 . 1 1 90 90 ILE HD13 H 1 0.91 . . . . . . . . . . . 4589 1 585 . 1 1 91 91 PRO HA H 1 4.38 . . . . . . . . . . . 4589 1 586 . 1 1 91 91 PRO HB2 H 1 2.28 . . . . . . . . . . . 4589 1 587 . 1 1 91 91 PRO HB3 H 1 1.91 . . . . . . . . . . . 4589 1 588 . 1 1 91 91 PRO HG2 H 1 2.04 . . . . . . . . . . . 4589 1 589 . 1 1 91 91 PRO HG3 H 1 1.97 . . . . . . . . . . . 4589 1 590 . 1 1 91 91 PRO HD2 H 1 3.10 . . . . . . . . . . . 4589 1 591 . 1 1 91 91 PRO HD3 H 1 3.84 . . . . . . . . . . . 4589 1 592 . 1 1 92 92 GLY N N 15 110.43 . . . . . . . . . . . 4589 1 593 . 1 1 92 92 GLY H H 1 8.49 . . . . . . . . . . . 4589 1 594 . 1 1 92 92 GLY HA2 H 1 4.75 . . . . . . . . . . . 4589 1 595 . 1 1 92 92 GLY HA3 H 1 3.93 . . . . . . . . . . . 4589 1 596 . 1 1 93 93 LEU N N 15 122.66 . . . . . . . . . . . 4589 1 597 . 1 1 93 93 LEU H H 1 7.98 . . . . . . . . . . . 4589 1 598 . 1 1 93 93 LEU HA H 1 4.25 . . . . . . . . . . . 4589 1 599 . 1 1 93 93 LEU HB2 H 1 1.55 . . . . . . . . . . . 4589 1 600 . 1 1 93 93 LEU HB3 H 1 1.55 . . . . . . . . . . . 4589 1 601 . 1 1 93 93 LEU HG H 1 0.87 . . . . . . . . . . . 4589 1 602 . 1 1 93 93 LEU HD11 H 1 0.81 . . . . . . . . . . . 4589 1 603 . 1 1 93 93 LEU HD12 H 1 0.81 . . . . . . . . . . . 4589 1 604 . 1 1 93 93 LEU HD13 H 1 0.81 . . . . . . . . . . . 4589 1 605 . 1 1 94 94 GLU N N 15 122.31 . . . . . . . . . . . 4589 1 606 . 1 1 94 94 GLU H H 1 8.47 . . . . . . . . . . . 4589 1 607 . 1 1 94 94 GLU HA H 1 4.14 . . . . . . . . . . . 4589 1 608 . 1 1 94 94 GLU HB2 H 1 1.85 . . . . . . . . . . . 4589 1 609 . 1 1 94 94 GLU HB3 H 1 1.85 . . . . . . . . . . . 4589 1 610 . 1 1 94 94 GLU HG2 H 1 2.19 . . . . . . . . . . . 4589 1 611 . 1 1 94 94 GLU HG3 H 1 2.10 . . . . . . . . . . . 4589 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants _Coupling_constant_list.Entry_ID 4589 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4589 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 GLN H . . . . 1 1 2 2 GLN HA . . . 8.00 . . . . . . . . . . . . . . 4589 1 2 3JHNHA . 1 1 3 3 ASP H . . . . 1 1 3 3 ASP HA . . . 7.98 . . . . . . . . . . . . . . 4589 1 3 3JHNHA . 1 1 5 5 THR H . . . . 1 1 5 5 THR HA . . . 8.98 . . . . . . . . . . . . . . 4589 1 4 3JHNHA . 1 1 6 6 ILE H . . . . 1 1 6 6 ILE HA . . . 9.14 . . . . . . . . . . . . . . 4589 1 5 3JHNHA . 1 1 7 7 ASN H . . . . 1 1 7 7 ASN HA . . . 5.25 . . . . . . . . . . . . . . 4589 1 6 3JHNHA . 1 1 9 9 THR H . . . . 1 1 9 9 THR HA . . . 8.19 . . . . . . . . . . . . . . 4589 1 7 3JHNHA . 1 1 10 10 SER H . . . . 1 1 10 10 SER HA . . . 8.04 . . . . . . . . . . . . . . 4589 1 8 3JHNHA . 1 1 11 11 ILE H . . . . 1 1 11 11 ILE HA . . . 9.16 . . . . . . . . . . . . . . 4589 1 9 3JHNHA . 1 1 12 12 SER H . . . . 1 1 12 12 SER HA . . . 9.05 . . . . . . . . . . . . . . 4589 1 10 3JHNHA . 1 1 13 13 ALA H . . . . 1 1 13 13 ALA HA . . . 7.93 . . . . . . . . . . . . . . 4589 1 11 3JHNHA . 1 1 14 14 LYS H . . . . 1 1 14 14 LYS HA . . . 5.25 . . . . . . . . . . . . . . 4589 1 12 3JHNHA . 1 1 15 15 ALA H . . . . 1 1 15 15 ALA HA . . . 5.80 . . . . . . . . . . . . . . 4589 1 13 3JHNHA . 1 1 17 17 SER H . . . . 1 1 17 17 SER HA . . . 9.93 . . . . . . . . . . . . . . 4589 1 14 3JHNHA . 1 1 18 18 PHE H . . . . 1 1 18 18 PHE HA . . . 5.24 . . . . . . . . . . . . . . 4589 1 15 3JHNHA . 1 1 19 19 ALA H . . . . 1 1 19 19 ALA HA . . . 9.20 . . . . . . . . . . . . . . 4589 1 16 3JHNHA . 1 1 20 20 ASP H . . . . 1 1 20 20 ASP HA . . . 4.74 . . . . . . . . . . . . . . 4589 1 17 3JHNHA . 1 1 21 21 THR H . . . . 1 1 21 21 THR HA . . . 10.13 . . . . . . . . . . . . . . 4589 1 18 3JHNHA . 1 1 22 22 LYS H . . . . 1 1 22 22 LYS HA . . . 8.47 . . . . . . . . . . . . . . 4589 1 19 3JHNHA . 1 1 23 23 ILE H . . . . 1 1 23 23 ILE HA . . . 8.40 . . . . . . . . . . . . . . 4589 1 20 3JHNHA . 1 1 24 24 THR H . . . . 1 1 24 24 THR HA . . . 11.17 . . . . . . . . . . . . . . 4589 1 21 3JHNHA . 1 1 25 25 LEU H . . . . 1 1 25 25 LEU HA . . . 9.90 . . . . . . . . . . . . . . 4589 1 22 3JHNHA . 1 1 26 26 THR H . . . . 1 1 26 26 THR HA . . . 9.85 . . . . . . . . . . . . . . 4589 1 23 3JHNHA . 1 1 28 28 ASN H . . . . 1 1 28 28 ASN HA . . . 6.45 . . . . . . . . . . . . . . 4589 1 24 3JHNHA . 1 1 30 30 ASN H . . . . 1 1 30 30 ASN HA . . . 9.66 . . . . . . . . . . . . . . 4589 1 25 3JHNHA . 1 1 31 31 THR H . . . . 1 1 31 31 THR HA . . . 9.23 . . . . . . . . . . . . . . 4589 1 26 3JHNHA . 1 1 32 32 PHE H . . . . 1 1 32 32 PHE HA . . . 11 . . . . . . . . . . . . . . 4589 1 27 3JHNHA . 1 1 33 33 ASN H . . . . 1 1 33 33 ASN HA . . . 10.33 . . . . . . . . . . . . . . 4589 1 28 3JHNHA . 1 1 35 35 ILE H . . . . 1 1 35 35 ILE HA . . . 8.64 . . . . . . . . . . . . . . 4589 1 29 3JHNHA . 1 1 36 36 SER H . . . . 1 1 36 36 SER HA . . . 6.74 . . . . . . . . . . . . . . 4589 1 30 3JHNHA . 1 1 37 37 GLU H . . . . 1 1 37 37 GLU HA . . . 4.65 . . . . . . . . . . . . . . 4589 1 31 3JHNHA . 1 1 38 38 LEU H . . . . 1 1 38 38 LEU HA . . . 8.83 . . . . . . . . . . . . . . 4589 1 32 3JHNHA . 1 1 39 39 GLN H . . . . 1 1 39 39 GLN HA . . . 4.97 . . . . . . . . . . . . . . 4589 1 33 3JHNHA . 1 1 40 40 SER H . . . . 1 1 40 40 SER HA . . . 6.7 . . . . . . . . . . . . . . 4589 1 34 3JHNHA . 1 1 41 41 SER H . . . . 1 1 41 41 SER HA . . . 4.97 . . . . . . . . . . . . . . 4589 1 35 3JHNHA . 1 1 42 42 GLN H . . . . 1 1 42 42 GLN HA . . . 4.24 . . . . . . . . . . . . . . 4589 1 36 3JHNHA . 1 1 43 43 TYR H . . . . 1 1 43 43 TYR HA . . . 5.83 . . . . . . . . . . . . . . 4589 1 37 3JHNHA . 1 1 44 44 THR H . . . . 1 1 44 44 THR HA . . . 9.70 . . . . . . . . . . . . . . 4589 1 38 3JHNHA . 1 1 45 45 LYS H . . . . 1 1 45 45 LYS HA . . . 7.50 . . . . . . . . . . . . . . 4589 1 39 3JHNHA . 1 1 47 47 THR H . . . . 1 1 47 47 THR HA . . . 6.95 . . . . . . . . . . . . . . 4589 1 40 3JHNHA . 1 1 48 48 ASN H . . . . 1 1 48 48 ASN HA . . . 7.71 . . . . . . . . . . . . . . 4589 1 41 3JHNHA . 1 1 49 49 GLU H . . . . 1 1 49 49 GLU HA . . . 7.24 . . . . . . . . . . . . . . 4589 1 42 3JHNHA . 1 1 50 50 VAL H . . . . 1 1 50 50 VAL HA . . . 8.20 . . . . . . . . . . . . . . 4589 1 43 3JHNHA . 1 1 51 51 THR H . . . . 1 1 51 51 THR HA . . . 8.91 . . . . . . . . . . . . . . 4589 1 44 3JHNHA . 1 1 52 52 LEU H . . . . 1 1 52 52 LEU HA . . . 7.63 . . . . . . . . . . . . . . 4589 1 45 3JHNHA . 1 1 53 53 LEU H . . . . 1 1 53 53 LEU HA . . . 10.71 . . . . . . . . . . . . . . 4589 1 46 3JHNHA . 1 1 54 54 ALA H . . . . 1 1 54 54 ALA HA . . . 7.69 . . . . . . . . . . . . . . 4589 1 47 3JHNHA . 1 1 56 56 TYR H . . . . 1 1 56 56 TYR HA . . . 7.95 . . . . . . . . . . . . . . 4589 1 48 3JHNHA . 1 1 57 57 LEU H . . . . 1 1 57 57 LEU HA . . . 4.07 . . . . . . . . . . . . . . 4589 1 49 3JHNHA . 1 1 58 58 ASN H . . . . 1 1 58 58 ASN HA . . . 6.43 . . . . . . . . . . . . . . 4589 1 50 3JHNHA . 1 1 59 59 THR H . . . . 1 1 59 59 THR HA . . . 9.18 . . . . . . . . . . . . . . 4589 1 51 3JHNHA . 1 1 60 60 LEU H . . . . 1 1 60 60 LEU HA . . . 5.52 . . . . . . . . . . . . . . 4589 1 52 3JHNHA . 1 1 62 62 GLU H . . . . 1 1 62 62 GLU HA . . . 4.39 . . . . . . . . . . . . . . 4589 1 53 3JHNHA . 1 1 63 63 ASN H . . . . 1 1 63 63 ASN HA . . . 5.39 . . . . . . . . . . . . . . 4589 1 54 3JHNHA . 1 1 64 64 THR H . . . . 1 1 64 64 THR HA . . . 8.31 . . . . . . . . . . . . . . 4589 1 55 3JHNHA . 1 1 65 65 THR H . . . . 1 1 65 65 THR HA . . . 8.77 . . . . . . . . . . . . . . 4589 1 56 3JHNHA . 1 1 66 66 LYS H . . . . 1 1 66 66 LYS HA . . . 5.79 . . . . . . . . . . . . . . 4589 1 57 3JHNHA . 1 1 67 67 THR H . . . . 1 1 67 67 THR HA . . . 9.00 . . . . . . . . . . . . . . 4589 1 58 3JHNHA . 1 1 68 68 LEU H . . . . 1 1 68 68 LEU HA . . . 8.27 . . . . . . . . . . . . . . 4589 1 59 3JHNHA . 1 1 69 69 THR H . . . . 1 1 69 69 THR HA . . . 11.11 . . . . . . . . . . . . . . 4589 1 60 3JHNHA . 1 1 70 70 PHE H . . . . 1 1 70 70 PHE HA . . . 9.04 . . . . . . . . . . . . . . 4589 1 61 3JHNHA . 1 1 71 71 ASP H . . . . 1 1 71 71 ASP HA . . . 8.00 . . . . . . . . . . . . . . 4589 1 62 3JHNHA . 1 1 72 72 PHE H . . . . 1 1 72 72 PHE HA . . . 12.00 . . . . . . . . . . . . . . 4589 1 63 3JHNHA . 1 1 74 74 VAL H . . . . 1 1 74 74 VAL HA . . . 10.00 . . . . . . . . . . . . . . 4589 1 64 3JHNHA . 1 1 76 76 THR H . . . . 1 1 76 76 THR HA . . . 5.39 . . . . . . . . . . . . . . 4589 1 65 3JHNHA . 1 1 77 77 LYS H . . . . 1 1 77 77 LYS HA . . . 8.14 . . . . . . . . . . . . . . 4589 1 66 3JHNHA . 1 1 78 78 ASN H . . . . 1 1 78 78 ASN HA . . . 3.86 . . . . . . . . . . . . . . 4589 1 67 3JHNHA . 1 1 80 80 LYS H . . . . 1 1 80 80 LYS HA . . . 9.98 . . . . . . . . . . . . . . 4589 1 68 3JHNHA . 1 1 81 81 LEU H . . . . 1 1 81 81 LEU HA . . . 9.91 . . . . . . . . . . . . . . 4589 1 69 3JHNHA . 1 1 82 82 THR H . . . . 1 1 82 82 THR HA . . . 9.20 . . . . . . . . . . . . . . 4589 1 70 3JHNHA . 1 1 83 83 ILE H . . . . 1 1 83 83 ILE HA . . . 9.61 . . . . . . . . . . . . . . 4589 1 71 3JHNHA . 1 1 84 84 THR H . . . . 1 1 84 84 THR HA . . . 9.32 . . . . . . . . . . . . . . 4589 1 72 3JHNHA . 1 1 85 85 VAL H . . . . 1 1 85 85 VAL HA . . . 8.98 . . . . . . . . . . . . . . 4589 1 73 3JHNHA . 1 1 86 86 LEU H . . . . 1 1 86 86 LEU HA . . . 7.12 . . . . . . . . . . . . . . 4589 1 74 3JHNHA . 1 1 89 89 ASP H . . . . 1 1 89 89 ASP HA . . . 7.57 . . . . . . . . . . . . . . 4589 1 75 3JHNHA . 1 1 90 90 ILE H . . . . 1 1 90 90 ILE HA . . . 7.62 . . . . . . . . . . . . . . 4589 1 76 3JHNHA . 1 1 93 93 LEU H . . . . 1 1 93 93 LEU HA . . . 6.63 . . . . . . . . . . . . . . 4589 1 77 3JHNHA . 1 1 94 94 GLU H . . . . 1 1 94 94 GLU HA . . . 5.72 . . . . . . . . . . . . . . 4589 1 stop_ save_