data_16591 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16591 _Entry.Title ; 1H and 15N chemical shifts for the immune inhibitory receptor LAIR-1 collagen binding domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-10-29 _Entry.Accession_date 2009-10-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Harma Brondijk . . . 16591 2 Talitha 'de Ruiter' . . . 16591 3 Joost Ballering . . . 16591 4 Hans Wienk . . . 16591 5 'Robert Jan' Lebbink . . . 16591 6 Hugo 'van Ingen' . . . 16591 7 Rolf Boelens . . . 16591 8 Richard Farndale . . . 16591 9 Linde Meyaard . . . 16591 10 Eric Huizinga . . . 16591 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16591 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 97 16591 '1H chemical shifts' 567 16591 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 2 . . 2010-03-01 2009-10-29 update BMRB 'completed entry citation' 16591 1 . . 2010-02-01 2009-10-29 original author 'original release' 16591 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16591 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20007810 _Citation.Full_citation . _Citation.Title 'Crystal structure and collagen-binding site of immune inhibitory receptor LAIR-1: unexpected implications for collagen binding by platelet receptor GPVI.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Blood _Citation.Journal_name_full Blood _Citation.Journal_volume 115 _Citation.Journal_issue 7 _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 1364 _Citation.Page_last 1373 _Citation.Year 2010 _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 'T. Harma C' Brondijk . . . 16591 1 2 Talitha 'de Ruiter' . . . 16591 1 3 Joost Ballering . . . 16591 1 4 Hans Wienk . . . 16591 1 5 'Robert Jan' Lebbink . . . 16591 1 6 Hugo 'van Ingen' . . . 16591 1 7 Rolf Boelens . . . 16591 1 8 Richard Farndale . W. . 16591 1 9 Linde Meyaard . . . 16591 1 10 Eric Huizinga . G. . 16591 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16591 _Assembly.ID 1 _Assembly.Name LAIR-1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 LAIR-1 1 $LAIR-1 A . yes native no no . . . 16591 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 81 81 SG . . . . . . . . . . 16591 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 yes PDB 3KGR . . . . . X-ray 16591 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LAIR-1 _Entity.Sf_category entity _Entity.Sf_framecode LAIR-1 _Entity.Entry_ID 16591 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LAIR-1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SQEEDLPRPSISAEPGTVIP LGSHVTFVCRGPVGVQTFRL ERESRSTYNDTEDVSQASPS ESEARFRIDSVSEGNAGPYR CIYYKPPKWSEQSDYLELLV KEAAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 3KGR . "Crystal Structure Of The Human Leukocyte-Associated Ig-Like Receptor-1 (Lair-1)" . . . . . 100.00 106 100.00 100.00 5.68e-69 . . . . 16591 1 2 no PDB 3RP1 . "Crystal Structure Of Human Lair-1 In C2 Space Group" . . . . . 97.14 103 99.02 99.02 1.41e-66 . . . . 16591 1 3 no DBJ BAG53543 . "unnamed protein product [Homo sapiens]" . . . . . 97.14 269 97.06 98.04 3.28e-64 . . . . 16591 1 4 no GB AAF17107 . "leukocyte-associated Ig-like receptor 1b [Homo sapiens]" . . . . . 96.19 270 99.01 100.00 3.19e-65 . . . . 16591 1 5 no GB AAF71274 . "leukocyte-associated Ig-like receptor 1C isoform [Homo sapiens]" . . . . . 94.29 269 98.99 100.00 6.48e-64 . . . . 16591 1 6 no GB EAW72234 . "leukocyte-associated Ig-like receptor 1, isoform CRA_b [Homo sapiens]" . . . . . 96.19 270 99.01 100.00 3.19e-65 . . . . 16591 1 7 no GB EAW72235 . "leukocyte-associated Ig-like receptor 1, isoform CRA_c, partial [Homo sapiens]" . . . . . 97.14 350 97.06 98.04 4.50e-63 . . . . 16591 1 8 no GB EAW72237 . "leukocyte-associated Ig-like receptor 1, isoform CRA_e [Homo sapiens]" . . . . . 66.67 127 98.57 100.00 2.09e-40 . . . . 16591 1 9 no REF XP_011546916 . "PREDICTED: leukocyte-associated immunoglobulin-like receptor 1 isoform X4 [Homo sapiens]" . . . . . 93.33 252 100.00 100.00 9.37e-64 . . . . 16591 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 21. SER . 16591 1 2 22 GLN . 16591 1 3 23 GLU . 16591 1 4 24 GLU . 16591 1 5 25 ASP . 16591 1 6 26 LEU . 16591 1 7 27 PRO . 16591 1 8 28 ARG . 16591 1 9 29 PRO . 16591 1 10 30 SER . 16591 1 11 31 ILE . 16591 1 12 32 SER . 16591 1 13 33 ALA . 16591 1 14 34 GLU . 16591 1 15 35 PRO . 16591 1 16 36 GLY . 16591 1 17 37 THR . 16591 1 18 38 VAL . 16591 1 19 39 ILE . 16591 1 20 40 PRO . 16591 1 21 41 LEU . 16591 1 22 42 GLY . 16591 1 23 43 SER . 16591 1 24 44 HIS . 16591 1 25 45 VAL . 16591 1 26 46 THR . 16591 1 27 47 PHE . 16591 1 28 48 VAL . 16591 1 29 49 CYS . 16591 1 30 50 ARG . 16591 1 31 51 GLY . 16591 1 32 52 PRO . 16591 1 33 53 VAL . 16591 1 34 54 GLY . 16591 1 35 55 VAL . 16591 1 36 56 GLN . 16591 1 37 57 THR . 16591 1 38 58 PHE . 16591 1 39 59 ARG . 16591 1 40 60 LEU . 16591 1 41 61 GLU . 16591 1 42 62 ARG . 16591 1 43 63 GLU . 16591 1 44 64 SER . 16591 1 45 65 ARG . 16591 1 46 66 SER . 16591 1 47 67 THR . 16591 1 48 68 TYR . 16591 1 49 69 ASN . 16591 1 50 70 ASP . 16591 1 51 71 THR . 16591 1 52 72 GLU . 16591 1 53 73 ASP . 16591 1 54 74 VAL . 16591 1 55 75 SER . 16591 1 56 76 GLN . 16591 1 57 77 ALA . 16591 1 58 78 SER . 16591 1 59 79 PRO . 16591 1 60 80 SER . 16591 1 61 81 GLU . 16591 1 62 82 SER . 16591 1 63 83 GLU . 16591 1 64 84 ALA . 16591 1 65 85 ARG . 16591 1 66 86 PHE . 16591 1 67 87 ARG . 16591 1 68 88 ILE . 16591 1 69 89 ASP . 16591 1 70 90 SER . 16591 1 71 91 VAL . 16591 1 72 92 SER . 16591 1 73 93 GLU . 16591 1 74 94 GLY . 16591 1 75 95 ASN . 16591 1 76 96 ALA . 16591 1 77 97 GLY . 16591 1 78 98 PRO . 16591 1 79 99 TYR . 16591 1 80 100 ARG . 16591 1 81 101 CYS . 16591 1 82 102 ILE . 16591 1 83 103 TYR . 16591 1 84 104 TYR . 16591 1 85 105 LYS . 16591 1 86 106 PRO . 16591 1 87 107 PRO . 16591 1 88 108 LYS . 16591 1 89 109 TRP . 16591 1 90 110 SER . 16591 1 91 111 GLU . 16591 1 92 112 GLN . 16591 1 93 113 SER . 16591 1 94 114 ASP . 16591 1 95 115 TYR . 16591 1 96 116 LEU . 16591 1 97 117 GLU . 16591 1 98 118 LEU . 16591 1 99 119 LEU . 16591 1 100 120 VAL . 16591 1 101 121 LYS . 16591 1 102 122 GLU . 16591 1 103 123 ALA . 16591 1 104 124 ALA . 16591 1 105 125 ALA . 16591 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 . SER 1 1 16591 1 . GLN 2 2 16591 1 . GLU 3 3 16591 1 . GLU 4 4 16591 1 . ASP 5 5 16591 1 . LEU 6 6 16591 1 . PRO 7 7 16591 1 . ARG 8 8 16591 1 . PRO 9 9 16591 1 . SER 10 10 16591 1 . ILE 11 11 16591 1 . SER 12 12 16591 1 . ALA 13 13 16591 1 . GLU 14 14 16591 1 . PRO 15 15 16591 1 . GLY 16 16 16591 1 . THR 17 17 16591 1 . VAL 18 18 16591 1 . ILE 19 19 16591 1 . PRO 20 20 16591 1 . LEU 21 21 16591 1 . GLY 22 22 16591 1 . SER 23 23 16591 1 . HIS 24 24 16591 1 . VAL 25 25 16591 1 . THR 26 26 16591 1 . PHE 27 27 16591 1 . VAL 28 28 16591 1 . CYS 29 29 16591 1 . ARG 30 30 16591 1 . GLY 31 31 16591 1 . PRO 32 32 16591 1 . VAL 33 33 16591 1 . GLY 34 34 16591 1 . VAL 35 35 16591 1 . GLN 36 36 16591 1 . THR 37 37 16591 1 . PHE 38 38 16591 1 . ARG 39 39 16591 1 . LEU 40 40 16591 1 . GLU 41 41 16591 1 . ARG 42 42 16591 1 . GLU 43 43 16591 1 . SER 44 44 16591 1 . ARG 45 45 16591 1 . SER 46 46 16591 1 . THR 47 47 16591 1 . TYR 48 48 16591 1 . ASN 49 49 16591 1 . ASP 50 50 16591 1 . THR 51 51 16591 1 . GLU 52 52 16591 1 . ASP 53 53 16591 1 . VAL 54 54 16591 1 . SER 55 55 16591 1 . GLN 56 56 16591 1 . ALA 57 57 16591 1 . SER 58 58 16591 1 . PRO 59 59 16591 1 . SER 60 60 16591 1 . GLU 61 61 16591 1 . SER 62 62 16591 1 . GLU 63 63 16591 1 . ALA 64 64 16591 1 . ARG 65 65 16591 1 . PHE 66 66 16591 1 . ARG 67 67 16591 1 . ILE 68 68 16591 1 . ASP 69 69 16591 1 . SER 70 70 16591 1 . VAL 71 71 16591 1 . SER 72 72 16591 1 . GLU 73 73 16591 1 . GLY 74 74 16591 1 . ASN 75 75 16591 1 . ALA 76 76 16591 1 . GLY 77 77 16591 1 . PRO 78 78 16591 1 . TYR 79 79 16591 1 . ARG 80 80 16591 1 . CYS 81 81 16591 1 . ILE 82 82 16591 1 . TYR 83 83 16591 1 . TYR 84 84 16591 1 . LYS 85 85 16591 1 . PRO 86 86 16591 1 . PRO 87 87 16591 1 . LYS 88 88 16591 1 . TRP 89 89 16591 1 . SER 90 90 16591 1 . GLU 91 91 16591 1 . GLN 92 92 16591 1 . SER 93 93 16591 1 . ASP 94 94 16591 1 . TYR 95 95 16591 1 . LEU 96 96 16591 1 . GLU 97 97 16591 1 . LEU 98 98 16591 1 . LEU 99 99 16591 1 . VAL 100 100 16591 1 . LYS 101 101 16591 1 . GLU 102 102 16591 1 . ALA 103 103 16591 1 . ALA 104 104 16591 1 . ALA 105 105 16591 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 16591 _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 $LAIR-1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16591 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 16591 _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 $LAIR-1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Origami (DE3)' . . . . . . . . . . . . . . . pET3xa . . . . . . 16591 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16591 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 LAIR-1 '[U-100% 15N]' . . 1 $LAIR-1 . . 0.8 . . mM . . . . 16591 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 16591 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16591 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16591 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16591 _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 'ionic strength' 10 . mM 16591 1 pH 7.2 . pH 16591 1 pressure 1 . atm 16591 1 temperature 298 . K 16591 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16591 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16591 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16591 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16591 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16591 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance III' . 600 . . . 16591 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 16591 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16591 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16591 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16591 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16591 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16591 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16591 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16591 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16591 1 2 '3D 1H-15N TOCSY' . . . 16591 1 3 '3D 1H-15N NOESY' . . . 16591 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 HA H 1 4.276 0.000 . 1 . . . . 22 Q HA . 16591 1 2 . 1 1 2 2 GLN HE21 H 1 7.543 0.000 . 2 . . . . 22 Q HE21 . 16591 1 3 . 1 1 2 2 GLN HE22 H 1 6.806 0.000 . 2 . . . . 22 Q HE22 . 16591 1 4 . 1 1 2 2 GLN NE2 N 15 112.507 0.001 . 1 . . . . 22 Q NE2 . 16591 1 5 . 1 1 3 3 GLU H H 1 8.385 0.003 . 1 . . . . 23 E H . 16591 1 6 . 1 1 3 3 GLU HA H 1 4.216 0.000 . 1 . . . . 23 E HA . 16591 1 7 . 1 1 3 3 GLU HB2 H 1 1.985 0.005 . 2 . . . . 23 E HB1 . 16591 1 8 . 1 1 3 3 GLU HB3 H 1 1.891 0.004 . 2 . . . . 23 E HB2 . 16591 1 9 . 1 1 3 3 GLU HG2 H 1 2.210 0.004 . 2 . . . . 23 E QG . 16591 1 10 . 1 1 3 3 GLU HG3 H 1 2.210 0.004 . 2 . . . . 23 E QG . 16591 1 11 . 1 1 3 3 GLU N N 15 121.306 0.131 . 1 . . . . 23 E N . 16591 1 12 . 1 1 4 4 GLU H H 1 8.222 0.002 . 1 . . . . 24 E H . 16591 1 13 . 1 1 4 4 GLU HA H 1 4.202 0.006 . 1 . . . . 24 E HA . 16591 1 14 . 1 1 4 4 GLU HB2 H 1 1.967 0.004 . 2 . . . . 24 E HB1 . 16591 1 15 . 1 1 4 4 GLU HB3 H 1 1.868 0.003 . 2 . . . . 24 E HB2 . 16591 1 16 . 1 1 4 4 GLU HG2 H 1 2.188 0.003 . 2 . . . . 24 E QG . 16591 1 17 . 1 1 4 4 GLU HG3 H 1 2.188 0.003 . 2 . . . . 24 E QG . 16591 1 18 . 1 1 4 4 GLU N N 15 121.414 0.021 . 1 . . . . 24 E N . 16591 1 19 . 1 1 5 5 ASP H H 1 8.288 0.004 . 1 . . . . 25 D H . 16591 1 20 . 1 1 5 5 ASP HA H 1 4.522 0.008 . 1 . . . . 25 D HA . 16591 1 21 . 1 1 5 5 ASP HB2 H 1 2.587 0.007 . 2 . . . . 25 D HB1 . 16591 1 22 . 1 1 5 5 ASP HB3 H 1 2.526 0.001 . 2 . . . . 25 D HB2 . 16591 1 23 . 1 1 5 5 ASP N N 15 122.135 0.081 . 1 . . . . 25 D N . 16591 1 24 . 1 1 6 6 LEU H H 1 8.332 0.002 . 1 . . . . 26 L H . 16591 1 25 . 1 1 6 6 LEU HB2 H 1 1.756 0.004 . 2 . . . . 26 L HB1 . 16591 1 26 . 1 1 6 6 LEU HB3 H 1 1.574 0.007 . 2 . . . . 26 L HB2 . 16591 1 27 . 1 1 6 6 LEU HD11 H 1 0.860 0.000 . 2 . . . . 26 L MD1 . 16591 1 28 . 1 1 6 6 LEU HD12 H 1 0.860 0.000 . 2 . . . . 26 L MD1 . 16591 1 29 . 1 1 6 6 LEU HD13 H 1 0.860 0.000 . 2 . . . . 26 L MD1 . 16591 1 30 . 1 1 6 6 LEU HD21 H 1 0.766 0.000 . 2 . . . . 26 L MD2 . 16591 1 31 . 1 1 6 6 LEU HD22 H 1 0.766 0.000 . 2 . . . . 26 L MD2 . 16591 1 32 . 1 1 6 6 LEU HD23 H 1 0.766 0.000 . 2 . . . . 26 L MD2 . 16591 1 33 . 1 1 6 6 LEU HG H 1 1.446 0.003 . 1 . . . . 26 L HG . 16591 1 34 . 1 1 6 6 LEU N N 15 123.989 0.099 . 1 . . . . 26 L N . 16591 1 35 . 1 1 7 7 PRO HA H 1 4.495 0.000 . 1 . . . . 27 P HA . 16591 1 36 . 1 1 7 7 PRO HD2 H 1 3.688 0.008 . 2 . . . . 27 P QD . 16591 1 37 . 1 1 7 7 PRO HD3 H 1 3.688 0.008 . 2 . . . . 27 P QD . 16591 1 38 . 1 1 8 8 ARG H H 1 8.938 0.003 . 1 . . . . 28 R H . 16591 1 39 . 1 1 8 8 ARG HA H 1 4.387 0.005 . 1 . . . . 28 R HA . 16591 1 40 . 1 1 8 8 ARG HB2 H 1 1.836 0.007 . 2 . . . . 28 R HB1 . 16591 1 41 . 1 1 8 8 ARG HB3 H 1 1.716 0.001 . 2 . . . . 28 R HB2 . 16591 1 42 . 1 1 8 8 ARG N N 15 125.455 0.038 . 1 . . . . 28 R N . 16591 1 43 . 1 1 10 10 SER H H 1 8.630 0.004 . 1 . . . . 30 S H . 16591 1 44 . 1 1 10 10 SER HA H 1 4.951 0.005 . 1 . . . . 30 S HA . 16591 1 45 . 1 1 10 10 SER HB2 H 1 3.892 0.011 . 2 . . . . 30 S QB . 16591 1 46 . 1 1 10 10 SER HB3 H 1 3.892 0.011 . 2 . . . . 30 S QB . 16591 1 47 . 1 1 10 10 SER N N 15 112.442 0.065 . 1 . . . . 30 S N . 16591 1 48 . 1 1 11 11 ILE H H 1 8.705 0.005 . 1 . . . . 31 I H . 16591 1 49 . 1 1 11 11 ILE HA H 1 5.639 0.009 . 1 . . . . 31 I HA . 16591 1 50 . 1 1 11 11 ILE HB H 1 2.605 0.000 . 1 . . . . 31 I HB . 16591 1 51 . 1 1 11 11 ILE HD11 H 1 1.012 0.005 . 1 . . . . 31 I QD1 . 16591 1 52 . 1 1 11 11 ILE HD12 H 1 1.012 0.005 . 1 . . . . 31 I QD1 . 16591 1 53 . 1 1 11 11 ILE HD13 H 1 1.012 0.005 . 1 . . . . 31 I QD1 . 16591 1 54 . 1 1 11 11 ILE HG12 H 1 1.740 0.010 . 2 . . . . 31 I QG1 . 16591 1 55 . 1 1 11 11 ILE HG13 H 1 1.740 0.010 . 2 . . . . 31 I QG1 . 16591 1 56 . 1 1 11 11 ILE HG21 H 1 1.168 0.007 . 1 . . . . 31 I QG2 . 16591 1 57 . 1 1 11 11 ILE HG22 H 1 1.168 0.007 . 1 . . . . 31 I QG2 . 16591 1 58 . 1 1 11 11 ILE HG23 H 1 1.168 0.007 . 1 . . . . 31 I QG2 . 16591 1 59 . 1 1 11 11 ILE N N 15 120.880 0.030 . 1 . . . . 31 I N . 16591 1 60 . 1 1 12 12 SER H H 1 8.632 0.006 . 1 . . . . 32 S H . 16591 1 61 . 1 1 12 12 SER HA H 1 4.548 0.004 . 1 . . . . 32 S HA . 16591 1 62 . 1 1 12 12 SER HB2 H 1 3.744 0.006 . 2 . . . . 32 S QB . 16591 1 63 . 1 1 12 12 SER HB3 H 1 3.744 0.006 . 2 . . . . 32 S QB . 16591 1 64 . 1 1 12 12 SER N N 15 120.580 0.064 . 1 . . . . 32 S N . 16591 1 65 . 1 1 13 13 ALA H H 1 8.324 0.003 . 1 . . . . 33 A H . 16591 1 66 . 1 1 13 13 ALA HA H 1 5.165 0.005 . 1 . . . . 33 A HA . 16591 1 67 . 1 1 13 13 ALA HB1 H 1 0.691 0.005 . 1 . . . . 33 A MB . 16591 1 68 . 1 1 13 13 ALA HB2 H 1 0.691 0.005 . 1 . . . . 33 A MB . 16591 1 69 . 1 1 13 13 ALA HB3 H 1 0.691 0.005 . 1 . . . . 33 A MB . 16591 1 70 . 1 1 13 13 ALA N N 15 122.156 0.045 . 1 . . . . 33 A N . 16591 1 71 . 1 1 14 14 GLU H H 1 8.875 0.005 . 1 . . . . 34 E H . 16591 1 72 . 1 1 14 14 GLU HA H 1 4.499 0.004 . 1 . . . . 34 E HA . 16591 1 73 . 1 1 14 14 GLU HB2 H 1 1.690 0.004 . 2 . . . . 34 E QB . 16591 1 74 . 1 1 14 14 GLU HB3 H 1 1.690 0.004 . 2 . . . . 34 E QB . 16591 1 75 . 1 1 14 14 GLU HG2 H 1 2.065 0.000 . 2 . . . . 34 E HG1 . 16591 1 76 . 1 1 14 14 GLU HG3 H 1 1.985 0.002 . 2 . . . . 34 E HG2 . 16591 1 77 . 1 1 14 14 GLU N N 15 118.945 0.069 . 1 . . . . 34 E N . 16591 1 78 . 1 1 16 16 GLY H H 1 6.963 0.003 . 1 . . . . 36 G H . 16591 1 79 . 1 1 16 16 GLY HA2 H 1 4.142 0.004 . 2 . . . . 36 G HA1 . 16591 1 80 . 1 1 16 16 GLY HA3 H 1 3.885 0.004 . 2 . . . . 36 G HA2 . 16591 1 81 . 1 1 16 16 GLY N N 15 109.823 0.031 . 1 . . . . 36 G N . 16591 1 82 . 1 1 17 17 THR H H 1 7.855 0.004 . 1 . . . . 37 T H . 16591 1 83 . 1 1 17 17 THR HA H 1 4.154 0.008 . 1 . . . . 37 T HA . 16591 1 84 . 1 1 17 17 THR HG21 H 1 1.121 0.000 . 1 . . . . 37 T QG2 . 16591 1 85 . 1 1 17 17 THR HG22 H 1 1.121 0.000 . 1 . . . . 37 T QG2 . 16591 1 86 . 1 1 17 17 THR HG23 H 1 1.121 0.000 . 1 . . . . 37 T QG2 . 16591 1 87 . 1 1 17 17 THR N N 15 103.483 0.037 . 1 . . . . 37 T N . 16591 1 88 . 1 1 18 18 VAL H H 1 7.306 0.004 . 1 . . . . 38 V H . 16591 1 89 . 1 1 18 18 VAL HA H 1 4.779 0.007 . 1 . . . . 38 V HA . 16591 1 90 . 1 1 18 18 VAL HB H 1 1.897 0.012 . 1 . . . . 38 V HB . 16591 1 91 . 1 1 18 18 VAL HG11 H 1 0.874 0.004 . 2 . . . . 38 V MG1 . 16591 1 92 . 1 1 18 18 VAL HG12 H 1 0.874 0.004 . 2 . . . . 38 V MG1 . 16591 1 93 . 1 1 18 18 VAL HG13 H 1 0.874 0.004 . 2 . . . . 38 V MG1 . 16591 1 94 . 1 1 18 18 VAL HG21 H 1 0.686 0.005 . 2 . . . . 38 V MG2 . 16591 1 95 . 1 1 18 18 VAL HG22 H 1 0.686 0.005 . 2 . . . . 38 V MG2 . 16591 1 96 . 1 1 18 18 VAL HG23 H 1 0.686 0.005 . 2 . . . . 38 V MG2 . 16591 1 97 . 1 1 18 18 VAL N N 15 120.846 0.012 . 1 . . . . 38 V N . 16591 1 98 . 1 1 19 19 ILE H H 1 8.549 0.004 . 1 . . . . 39 I H . 16591 1 99 . 1 1 19 19 ILE HA H 1 4.731 0.000 . 1 . . . . 39 I HA . 16591 1 100 . 1 1 19 19 ILE HB H 1 1.739 0.010 . 1 . . . . 39 I HB . 16591 1 101 . 1 1 19 19 ILE HD11 H 1 0.559 0.000 . 1 . . . . 39 I QD1 . 16591 1 102 . 1 1 19 19 ILE HD12 H 1 0.559 0.000 . 1 . . . . 39 I QD1 . 16591 1 103 . 1 1 19 19 ILE HD13 H 1 0.559 0.000 . 1 . . . . 39 I QD1 . 16591 1 104 . 1 1 19 19 ILE HG12 H 1 1.627 0.011 . 2 . . . . 39 I QG1 . 16591 1 105 . 1 1 19 19 ILE HG13 H 1 1.627 0.011 . 2 . . . . 39 I QG1 . 16591 1 106 . 1 1 19 19 ILE HG21 H 1 0.663 0.008 . 1 . . . . 39 I QG2 . 16591 1 107 . 1 1 19 19 ILE HG22 H 1 0.663 0.008 . 1 . . . . 39 I QG2 . 16591 1 108 . 1 1 19 19 ILE HG23 H 1 0.663 0.008 . 1 . . . . 39 I QG2 . 16591 1 109 . 1 1 19 19 ILE N N 15 129.241 0.026 . 1 . . . . 39 I N . 16591 1 110 . 1 1 21 21 LEU H H 1 8.122 0.007 . 1 . . . . 41 L H . 16591 1 111 . 1 1 21 21 LEU HA H 1 3.628 0.003 . 1 . . . . 41 L HA . 16591 1 112 . 1 1 21 21 LEU HB2 H 1 2.062 0.002 . 2 . . . . 41 L QB . 16591 1 113 . 1 1 21 21 LEU HB3 H 1 2.062 0.002 . 2 . . . . 41 L QB . 16591 1 114 . 1 1 21 21 LEU N N 15 122.932 0.043 . 1 . . . . 41 L N . 16591 1 115 . 1 1 22 22 GLY H H 1 8.969 0.005 . 1 . . . . 42 G H . 16591 1 116 . 1 1 22 22 GLY HA2 H 1 4.283 0.006 . 2 . . . . 42 G HA1 . 16591 1 117 . 1 1 22 22 GLY HA3 H 1 3.694 0.012 . 2 . . . . 42 G HA2 . 16591 1 118 . 1 1 22 22 GLY N N 15 113.807 0.044 . 1 . . . . 42 G N . 16591 1 119 . 1 1 23 23 SER H H 1 8.023 0.004 . 1 . . . . 43 S H . 16591 1 120 . 1 1 23 23 SER HA H 1 3.891 0.011 . 1 . . . . 43 S HA . 16591 1 121 . 1 1 23 23 SER HB2 H 1 3.843 0.005 . 2 . . . . 43 S QB . 16591 1 122 . 1 1 23 23 SER HB3 H 1 3.843 0.005 . 2 . . . . 43 S QB . 16591 1 123 . 1 1 23 23 SER N N 15 116.858 0.068 . 1 . . . . 43 S N . 16591 1 124 . 1 1 24 24 HIS H H 1 7.359 0.005 . 1 . . . . 44 H H . 16591 1 125 . 1 1 24 24 HIS HA H 1 5.276 0.006 . 1 . . . . 44 H HA . 16591 1 126 . 1 1 24 24 HIS HB2 H 1 3.157 0.005 . 2 . . . . 44 H HB1 . 16591 1 127 . 1 1 24 24 HIS HB3 H 1 3.013 0.006 . 2 . . . . 44 H HB2 . 16591 1 128 . 1 1 24 24 HIS N N 15 116.310 0.013 . 1 . . . . 44 H N . 16591 1 129 . 1 1 25 25 VAL H H 1 8.379 0.007 . 1 . . . . 45 V H . 16591 1 130 . 1 1 25 25 VAL HA H 1 4.489 0.007 . 1 . . . . 45 V HA . 16591 1 131 . 1 1 25 25 VAL HB H 1 1.738 0.009 . 1 . . . . 45 V HB . 16591 1 132 . 1 1 25 25 VAL HG11 H 1 0.433 0.018 . 1 . . . . 45 V HG11 . 16591 1 133 . 1 1 25 25 VAL HG12 H 1 0.433 0.018 . 1 . . . . 45 V HG12 . 16591 1 134 . 1 1 25 25 VAL HG13 H 1 0.433 0.018 . 1 . . . . 45 V HG13 . 16591 1 135 . 1 1 25 25 VAL HG21 H 1 0.433 0.018 . 1 . . . . 45 V HG21 . 16591 1 136 . 1 1 25 25 VAL HG22 H 1 0.433 0.018 . 1 . . . . 45 V HG22 . 16591 1 137 . 1 1 25 25 VAL HG23 H 1 0.433 0.018 . 1 . . . . 45 V HG23 . 16591 1 138 . 1 1 25 25 VAL N N 15 116.025 0.053 . 1 . . . . 45 V N . 16591 1 139 . 1 1 26 26 THR H H 1 8.463 0.006 . 1 . . . . 46 T H . 16591 1 140 . 1 1 26 26 THR HA H 1 5.095 0.001 . 1 . . . . 46 T HA . 16591 1 141 . 1 1 26 26 THR HB H 1 3.819 0.005 . 1 . . . . 46 T HB . 16591 1 142 . 1 1 26 26 THR HG21 H 1 0.934 0.006 . 1 . . . . 46 T QG2 . 16591 1 143 . 1 1 26 26 THR HG22 H 1 0.934 0.006 . 1 . . . . 46 T QG2 . 16591 1 144 . 1 1 26 26 THR HG23 H 1 0.934 0.006 . 1 . . . . 46 T QG2 . 16591 1 145 . 1 1 26 26 THR N N 15 122.189 0.021 . 1 . . . . 46 T N . 16591 1 146 . 1 1 27 27 PHE H H 1 9.227 0.008 . 1 . . . . 47 F H . 16591 1 147 . 1 1 27 27 PHE HA H 1 5.076 0.009 . 1 . . . . 47 F HA . 16591 1 148 . 1 1 27 27 PHE HB2 H 1 2.876 0.005 . 2 . . . . 47 F HB1 . 16591 1 149 . 1 1 27 27 PHE HB3 H 1 2.787 0.006 . 2 . . . . 47 F HB2 . 16591 1 150 . 1 1 27 27 PHE HD1 H 1 6.813 0.000 . 3 . . . . 47 F QD . 16591 1 151 . 1 1 27 27 PHE HD2 H 1 6.813 0.000 . 3 . . . . 47 F QD . 16591 1 152 . 1 1 27 27 PHE HE1 H 1 7.144 0.000 . 3 . . . . 47 F QE . 16591 1 153 . 1 1 27 27 PHE HE2 H 1 7.144 0.000 . 3 . . . . 47 F QE . 16591 1 154 . 1 1 27 27 PHE N N 15 125.555 0.031 . 1 . . . . 47 F N . 16591 1 155 . 1 1 28 28 VAL H H 1 9.152 0.004 . 1 . . . . 48 V H . 16591 1 156 . 1 1 28 28 VAL HA H 1 4.643 0.012 . 1 . . . . 48 V HA . 16591 1 157 . 1 1 28 28 VAL HB H 1 1.898 0.005 . 1 . . . . 48 V HB . 16591 1 158 . 1 1 28 28 VAL HG11 H 1 0.582 0.006 . 1 . . . . 48 V HG11 . 16591 1 159 . 1 1 28 28 VAL HG12 H 1 0.582 0.006 . 1 . . . . 48 V HG12 . 16591 1 160 . 1 1 28 28 VAL HG13 H 1 0.582 0.006 . 1 . . . . 48 V HG13 . 16591 1 161 . 1 1 28 28 VAL HG21 H 1 0.582 0.006 . 1 . . . . 48 V HG21 . 16591 1 162 . 1 1 28 28 VAL HG22 H 1 0.582 0.006 . 1 . . . . 48 V HG22 . 16591 1 163 . 1 1 28 28 VAL HG23 H 1 0.582 0.006 . 1 . . . . 48 V HG23 . 16591 1 164 . 1 1 28 28 VAL N N 15 124.206 0.019 . 1 . . . . 48 V N . 16591 1 165 . 1 1 29 29 CYS H H 1 8.824 0.006 . 1 . . . . 49 C H . 16591 1 166 . 1 1 29 29 CYS HA H 1 5.764 0.004 . 1 . . . . 49 C HA . 16591 1 167 . 1 1 29 29 CYS HB2 H 1 2.705 0.007 . 2 . . . . 49 C QB . 16591 1 168 . 1 1 29 29 CYS HB3 H 1 2.705 0.007 . 2 . . . . 49 C QB . 16591 1 169 . 1 1 29 29 CYS N N 15 125.629 0.053 . 1 . . . . 49 C N . 16591 1 170 . 1 1 30 30 ARG H H 1 8.625 0.008 . 1 . . . . 50 R H . 16591 1 171 . 1 1 30 30 ARG HA H 1 5.368 0.010 . 1 . . . . 50 R HA . 16591 1 172 . 1 1 30 30 ARG HB2 H 1 1.835 0.013 . 2 . . . . 50 R QB . 16591 1 173 . 1 1 30 30 ARG HB3 H 1 1.835 0.013 . 2 . . . . 50 R QB . 16591 1 174 . 1 1 30 30 ARG HD2 H 1 3.004 0.009 . 2 . . . . 50 R QD . 16591 1 175 . 1 1 30 30 ARG HD3 H 1 3.004 0.009 . 2 . . . . 50 R QD . 16591 1 176 . 1 1 30 30 ARG HG2 H 1 1.675 0.002 . 2 . . . . 50 R HG1 . 16591 1 177 . 1 1 30 30 ARG HG3 H 1 1.544 0.014 . 2 . . . . 50 R HG2 . 16591 1 178 . 1 1 30 30 ARG N N 15 120.998 0.098 . 1 . . . . 50 R N . 16591 1 179 . 1 1 31 31 GLY H H 1 8.413 0.005 . 1 . . . . 51 G H . 16591 1 180 . 1 1 31 31 GLY HA2 H 1 3.265 0.013 . 2 . . . . 51 G QA . 16591 1 181 . 1 1 31 31 GLY HA3 H 1 3.265 0.013 . 2 . . . . 51 G QA . 16591 1 182 . 1 1 31 31 GLY N N 15 108.629 0.022 . 1 . . . . 51 G N . 16591 1 183 . 1 1 33 33 VAL H H 1 7.745 0.003 . 1 . . . . 53 V H . 16591 1 184 . 1 1 33 33 VAL HA H 1 3.715 0.005 . 1 . . . . 53 V HA . 16591 1 185 . 1 1 33 33 VAL HB H 1 1.838 0.007 . 1 . . . . 53 V HB . 16591 1 186 . 1 1 33 33 VAL HG11 H 1 0.810 0.003 . 1 . . . . 53 V HG11 . 16591 1 187 . 1 1 33 33 VAL HG12 H 1 0.810 0.003 . 1 . . . . 53 V HG12 . 16591 1 188 . 1 1 33 33 VAL HG13 H 1 0.810 0.003 . 1 . . . . 53 V HG13 . 16591 1 189 . 1 1 33 33 VAL HG21 H 1 0.810 0.003 . 1 . . . . 53 V HG21 . 16591 1 190 . 1 1 33 33 VAL HG22 H 1 0.810 0.003 . 1 . . . . 53 V HG22 . 16591 1 191 . 1 1 33 33 VAL HG23 H 1 0.810 0.003 . 1 . . . . 53 V HG23 . 16591 1 192 . 1 1 33 33 VAL N N 15 117.762 0.046 . 1 . . . . 53 V N . 16591 1 193 . 1 1 34 34 GLY H H 1 8.706 0.003 . 1 . . . . 54 G H . 16591 1 194 . 1 1 34 34 GLY HA2 H 1 3.969 0.005 . 2 . . . . 54 G HA1 . 16591 1 195 . 1 1 34 34 GLY HA3 H 1 3.580 0.004 . 2 . . . . 54 G HA2 . 16591 1 196 . 1 1 34 34 GLY N N 15 111.177 0.018 . 1 . . . . 54 G N . 16591 1 197 . 1 1 35 35 VAL H H 1 6.554 0.006 . 1 . . . . 55 V H . 16591 1 198 . 1 1 35 35 VAL HA H 1 3.118 0.009 . 1 . . . . 55 V HA . 16591 1 199 . 1 1 35 35 VAL HB H 1 1.480 0.004 . 1 . . . . 55 V HB . 16591 1 200 . 1 1 35 35 VAL HG11 H 1 0.144 0.003 . 2 . . . . 55 V MG1 . 16591 1 201 . 1 1 35 35 VAL HG12 H 1 0.144 0.003 . 2 . . . . 55 V MG1 . 16591 1 202 . 1 1 35 35 VAL HG13 H 1 0.144 0.003 . 2 . . . . 55 V MG1 . 16591 1 203 . 1 1 35 35 VAL HG21 H 1 0.018 0.011 . 2 . . . . 55 V MG2 . 16591 1 204 . 1 1 35 35 VAL HG22 H 1 0.018 0.011 . 2 . . . . 55 V MG2 . 16591 1 205 . 1 1 35 35 VAL HG23 H 1 0.018 0.011 . 2 . . . . 55 V MG2 . 16591 1 206 . 1 1 35 35 VAL N N 15 118.825 0.060 . 1 . . . . 55 V N . 16591 1 207 . 1 1 36 36 GLN H H 1 8.376 0.008 . 1 . . . . 56 Q H . 16591 1 208 . 1 1 36 36 GLN HA H 1 4.425 0.009 . 1 . . . . 56 Q HA . 16591 1 209 . 1 1 36 36 GLN HB2 H 1 1.937 0.009 . 2 . . . . 56 Q QB . 16591 1 210 . 1 1 36 36 GLN HB3 H 1 1.937 0.009 . 2 . . . . 56 Q QB . 16591 1 211 . 1 1 36 36 GLN HE21 H 1 7.506 0.003 . 2 . . . . 56 Q HE21 . 16591 1 212 . 1 1 36 36 GLN HE22 H 1 6.714 0.002 . 2 . . . . 56 Q HE22 . 16591 1 213 . 1 1 36 36 GLN HG2 H 1 2.394 0.005 . 2 . . . . 56 Q QG . 16591 1 214 . 1 1 36 36 GLN HG3 H 1 2.394 0.005 . 2 . . . . 56 Q QG . 16591 1 215 . 1 1 36 36 GLN N N 15 124.702 0.053 . 1 . . . . 56 Q N . 16591 1 216 . 1 1 36 36 GLN NE2 N 15 111.664 0.040 . 1 . . . . 56 Q NE2 . 16591 1 217 . 1 1 37 37 THR H H 1 7.029 0.007 . 1 . . . . 57 T H . 16591 1 218 . 1 1 37 37 THR HA H 1 5.105 0.006 . 1 . . . . 57 T HA . 16591 1 219 . 1 1 37 37 THR HB H 1 3.545 0.003 . 1 . . . . 57 T HB . 16591 1 220 . 1 1 37 37 THR HG21 H 1 1.277 0.004 . 1 . . . . 57 T QG2 . 16591 1 221 . 1 1 37 37 THR HG22 H 1 1.277 0.004 . 1 . . . . 57 T QG2 . 16591 1 222 . 1 1 37 37 THR HG23 H 1 1.277 0.004 . 1 . . . . 57 T QG2 . 16591 1 223 . 1 1 37 37 THR N N 15 112.342 0.036 . 1 . . . . 57 T N . 16591 1 224 . 1 1 38 38 PHE H H 1 8.911 0.005 . 1 . . . . 58 F H . 16591 1 225 . 1 1 38 38 PHE HA H 1 5.290 0.006 . 1 . . . . 58 F HA . 16591 1 226 . 1 1 38 38 PHE HB2 H 1 3.184 0.004 . 2 . . . . 58 F HB1 . 16591 1 227 . 1 1 38 38 PHE HB3 H 1 2.623 0.004 . 2 . . . . 58 F HB2 . 16591 1 228 . 1 1 38 38 PHE HD1 H 1 7.208 0.007 . 3 . . . . 58 F QD . 16591 1 229 . 1 1 38 38 PHE HD2 H 1 7.208 0.007 . 3 . . . . 58 F QD . 16591 1 230 . 1 1 38 38 PHE N N 15 123.929 0.104 . 1 . . . . 58 F N . 16591 1 231 . 1 1 39 39 ARG H H 1 9.628 0.004 . 1 . . . . 59 R H . 16591 1 232 . 1 1 39 39 ARG HA H 1 5.665 0.004 . 1 . . . . 59 R HA . 16591 1 233 . 1 1 39 39 ARG HB2 H 1 2.060 0.010 . 2 . . . . 59 R HB1 . 16591 1 234 . 1 1 39 39 ARG HB3 H 1 1.747 0.006 . 2 . . . . 59 R HB2 . 16591 1 235 . 1 1 39 39 ARG HD2 H 1 3.243 0.000 . 2 . . . . 59 R QD . 16591 1 236 . 1 1 39 39 ARG HD3 H 1 3.243 0.000 . 2 . . . . 59 R QD . 16591 1 237 . 1 1 39 39 ARG HG2 H 1 1.588 0.000 . 2 . . . . 59 R HG1 . 16591 1 238 . 1 1 39 39 ARG HG3 H 1 1.092 0.004 . 2 . . . . 59 R HG2 . 16591 1 239 . 1 1 39 39 ARG N N 15 124.109 0.072 . 1 . . . . 59 R N . 16591 1 240 . 1 1 40 40 LEU H H 1 8.894 0.005 . 1 . . . . 60 L H . 16591 1 241 . 1 1 40 40 LEU HA H 1 4.814 0.006 . 1 . . . . 60 L HA . 16591 1 242 . 1 1 40 40 LEU HB2 H 1 1.106 0.010 . 2 . . . . 60 L QB . 16591 1 243 . 1 1 40 40 LEU HB3 H 1 1.106 0.010 . 2 . . . . 60 L QB . 16591 1 244 . 1 1 40 40 LEU HD11 H 1 -0.409 0.006 . 2 . . . . 60 L QD11 . 16591 1 245 . 1 1 40 40 LEU HD12 H 1 -0.409 0.006 . 2 . . . . 60 L QD12 . 16591 1 246 . 1 1 40 40 LEU HD13 H 1 -0.409 0.006 . 2 . . . . 60 L QD13 . 16591 1 247 . 1 1 40 40 LEU HD21 H 1 -0.409 0.006 . 2 . . . . 60 L QD21 . 16591 1 248 . 1 1 40 40 LEU HD22 H 1 -0.409 0.006 . 2 . . . . 60 L QD22 . 16591 1 249 . 1 1 40 40 LEU HD23 H 1 -0.409 0.006 . 2 . . . . 60 L QD23 . 16591 1 250 . 1 1 40 40 LEU N N 15 128.853 0.021 . 1 . . . . 60 L N . 16591 1 251 . 1 1 41 41 GLU H H 1 9.395 0.003 . 1 . . . . 61 E H . 16591 1 252 . 1 1 41 41 GLU HA H 1 4.680 0.005 . 1 . . . . 61 E HA . 16591 1 253 . 1 1 41 41 GLU HB2 H 1 1.699 0.007 . 2 . . . . 61 E QB . 16591 1 254 . 1 1 41 41 GLU HB3 H 1 1.699 0.007 . 2 . . . . 61 E QB . 16591 1 255 . 1 1 41 41 GLU HG2 H 1 1.989 0.006 . 2 . . . . 61 E HG1 . 16591 1 256 . 1 1 41 41 GLU HG3 H 1 1.882 0.008 . 2 . . . . 61 E HG2 . 16591 1 257 . 1 1 41 41 GLU N N 15 128.584 0.049 . 1 . . . . 61 E N . 16591 1 258 . 1 1 42 42 ARG H H 1 8.103 0.008 . 1 . . . . 62 R H . 16591 1 259 . 1 1 42 42 ARG HA H 1 4.496 0.004 . 1 . . . . 62 R HA . 16591 1 260 . 1 1 42 42 ARG HB2 H 1 1.691 0.006 . 2 . . . . 62 R QB . 16591 1 261 . 1 1 42 42 ARG HB3 H 1 1.691 0.006 . 2 . . . . 62 R QB . 16591 1 262 . 1 1 42 42 ARG HD2 H 1 2.737 0.006 . 2 . . . . 62 R QD . 16591 1 263 . 1 1 42 42 ARG HD3 H 1 2.737 0.006 . 2 . . . . 62 R QD . 16591 1 264 . 1 1 42 42 ARG HG2 H 1 1.365 0.009 . 2 . . . . 62 R QG . 16591 1 265 . 1 1 42 42 ARG HG3 H 1 1.365 0.009 . 2 . . . . 62 R QG . 16591 1 266 . 1 1 42 42 ARG N N 15 121.138 0.115 . 1 . . . . 62 R N . 16591 1 267 . 1 1 43 43 GLU H H 1 8.074 0.003 . 1 . . . . 63 E H . 16591 1 268 . 1 1 43 43 GLU HA H 1 3.927 0.002 . 1 . . . . 63 E HA . 16591 1 269 . 1 1 43 43 GLU HB2 H 1 1.866 0.000 . 2 . . . . 63 E QB . 16591 1 270 . 1 1 43 43 GLU HB3 H 1 1.866 0.000 . 2 . . . . 63 E QB . 16591 1 271 . 1 1 43 43 GLU HG2 H 1 2.111 0.001 . 2 . . . . 63 E QG . 16591 1 272 . 1 1 43 43 GLU HG3 H 1 2.111 0.001 . 2 . . . . 63 E QG . 16591 1 273 . 1 1 43 43 GLU N N 15 122.926 0.025 . 1 . . . . 63 E N . 16591 1 274 . 1 1 47 47 THR H H 1 7.439 0.004 . 1 . . . . 67 T H . 16591 1 275 . 1 1 47 47 THR HA H 1 4.310 0.004 . 1 . . . . 67 T HA . 16591 1 276 . 1 1 47 47 THR HB H 1 4.022 0.006 . 1 . . . . 67 T HB . 16591 1 277 . 1 1 47 47 THR HG21 H 1 1.055 0.003 . 1 . . . . 67 T QG2 . 16591 1 278 . 1 1 47 47 THR HG22 H 1 1.055 0.003 . 1 . . . . 67 T QG2 . 16591 1 279 . 1 1 47 47 THR HG23 H 1 1.055 0.003 . 1 . . . . 67 T QG2 . 16591 1 280 . 1 1 47 47 THR N N 15 114.536 0.029 . 1 . . . . 67 T N . 16591 1 281 . 1 1 48 48 TYR H H 1 7.845 0.005 . 1 . . . . 68 Y H . 16591 1 282 . 1 1 48 48 TYR HA H 1 5.244 0.005 . 1 . . . . 68 Y HA . 16591 1 283 . 1 1 48 48 TYR HB2 H 1 2.865 0.004 . 2 . . . . 68 Y HB1 . 16591 1 284 . 1 1 48 48 TYR HB3 H 1 2.671 0.003 . 2 . . . . 68 Y HB2 . 16591 1 285 . 1 1 48 48 TYR HD1 H 1 6.700 0.000 . 3 . . . . 68 Y QD . 16591 1 286 . 1 1 48 48 TYR HD2 H 1 6.700 0.000 . 3 . . . . 68 Y QD . 16591 1 287 . 1 1 48 48 TYR N N 15 120.070 0.024 . 1 . . . . 68 Y N . 16591 1 288 . 1 1 49 49 ASN H H 1 8.376 0.005 . 1 . . . . 69 N H . 16591 1 289 . 1 1 49 49 ASN HA H 1 5.047 0.004 . 1 . . . . 69 N HA . 16591 1 290 . 1 1 49 49 ASN HB2 H 1 3.019 0.002 . 2 . . . . 69 N HB1 . 16591 1 291 . 1 1 49 49 ASN HB3 H 1 2.469 0.003 . 2 . . . . 69 N HB2 . 16591 1 292 . 1 1 49 49 ASN HD21 H 1 7.644 0.001 . 2 . . . . 69 N HD21 . 16591 1 293 . 1 1 49 49 ASN HD22 H 1 6.900 0.002 . 2 . . . . 69 N HD22 . 16591 1 294 . 1 1 49 49 ASN N N 15 117.606 0.077 . 1 . . . . 69 N N . 16591 1 295 . 1 1 49 49 ASN ND2 N 15 111.233 0.050 . 1 . . . . 69 N ND2 . 16591 1 296 . 1 1 50 50 ASP H H 1 8.838 0.004 . 1 . . . . 70 D H . 16591 1 297 . 1 1 50 50 ASP HA H 1 6.167 0.008 . 1 . . . . 70 D HA . 16591 1 298 . 1 1 50 50 ASP HB2 H 1 2.698 0.006 . 2 . . . . 70 D HB1 . 16591 1 299 . 1 1 50 50 ASP HB3 H 1 2.605 0.004 . 2 . . . . 70 D HB2 . 16591 1 300 . 1 1 50 50 ASP N N 15 122.929 0.031 . 1 . . . . 70 D N . 16591 1 301 . 1 1 51 51 THR H H 1 9.277 0.005 . 1 . . . . 71 T H . 16591 1 302 . 1 1 51 51 THR HA H 1 4.832 0.005 . 1 . . . . 71 T HA . 16591 1 303 . 1 1 51 51 THR HB H 1 4.011 0.004 . 1 . . . . 71 T HB . 16591 1 304 . 1 1 51 51 THR HG21 H 1 0.869 0.005 . 1 . . . . 71 T QG2 . 16591 1 305 . 1 1 51 51 THR HG22 H 1 0.869 0.005 . 1 . . . . 71 T QG2 . 16591 1 306 . 1 1 51 51 THR HG23 H 1 0.869 0.005 . 1 . . . . 71 T QG2 . 16591 1 307 . 1 1 51 51 THR N N 15 113.743 0.026 . 1 . . . . 71 T N . 16591 1 308 . 1 1 52 52 GLU H H 1 8.639 0.003 . 1 . . . . 72 E H . 16591 1 309 . 1 1 52 52 GLU HA H 1 5.060 0.005 . 1 . . . . 72 E HA . 16591 1 310 . 1 1 52 52 GLU HB2 H 1 1.863 0.004 . 2 . . . . 72 E QB . 16591 1 311 . 1 1 52 52 GLU HB3 H 1 1.863 0.004 . 2 . . . . 72 E QB . 16591 1 312 . 1 1 52 52 GLU HG2 H 1 2.481 0.002 . 2 . . . . 72 E HG1 . 16591 1 313 . 1 1 52 52 GLU HG3 H 1 2.378 0.005 . 2 . . . . 72 E HG2 . 16591 1 314 . 1 1 52 52 GLU N N 15 124.936 0.047 . 1 . . . . 72 E N . 16591 1 315 . 1 1 53 53 ASP H H 1 8.835 0.003 . 1 . . . . 73 D H . 16591 1 316 . 1 1 53 53 ASP HA H 1 4.783 0.003 . 1 . . . . 73 D HA . 16591 1 317 . 1 1 53 53 ASP HB2 H 1 2.791 0.006 . 2 . . . . 73 D HB1 . 16591 1 318 . 1 1 53 53 ASP HB3 H 1 2.511 0.007 . 2 . . . . 73 D HB2 . 16591 1 319 . 1 1 53 53 ASP N N 15 126.715 0.059 . 1 . . . . 73 D N . 16591 1 320 . 1 1 54 54 VAL H H 1 7.631 0.003 . 1 . . . . 74 V H . 16591 1 321 . 1 1 54 54 VAL HA H 1 4.433 0.008 . 1 . . . . 74 V HA . 16591 1 322 . 1 1 54 54 VAL HB H 1 1.957 0.003 . 1 . . . . 74 V HB . 16591 1 323 . 1 1 54 54 VAL HG11 H 1 0.977 0.003 . 2 . . . . 74 V MG1 . 16591 1 324 . 1 1 54 54 VAL HG12 H 1 0.977 0.003 . 2 . . . . 74 V MG1 . 16591 1 325 . 1 1 54 54 VAL HG13 H 1 0.977 0.003 . 2 . . . . 74 V MG1 . 16591 1 326 . 1 1 54 54 VAL HG21 H 1 0.817 0.005 . 2 . . . . 74 V MG2 . 16591 1 327 . 1 1 54 54 VAL HG22 H 1 0.817 0.005 . 2 . . . . 74 V MG2 . 16591 1 328 . 1 1 54 54 VAL HG23 H 1 0.817 0.005 . 2 . . . . 74 V MG2 . 16591 1 329 . 1 1 54 54 VAL N N 15 123.659 0.036 . 1 . . . . 74 V N . 16591 1 330 . 1 1 55 55 SER H H 1 9.066 0.003 . 1 . . . . 75 S H . 16591 1 331 . 1 1 55 55 SER HA H 1 4.792 0.009 . 1 . . . . 75 S HA . 16591 1 332 . 1 1 55 55 SER HB2 H 1 3.743 0.005 . 2 . . . . 75 S QB . 16591 1 333 . 1 1 55 55 SER HB3 H 1 3.743 0.005 . 2 . . . . 75 S QB . 16591 1 334 . 1 1 55 55 SER N N 15 122.544 0.011 . 1 . . . . 75 S N . 16591 1 335 . 1 1 56 56 GLN H H 1 8.825 0.011 . 1 . . . . 76 Q H . 16591 1 336 . 1 1 56 56 GLN HA H 1 4.592 0.016 . 1 . . . . 76 Q HA . 16591 1 337 . 1 1 56 56 GLN HB2 H 1 2.030 0.006 . 2 . . . . 76 Q HB1 . 16591 1 338 . 1 1 56 56 GLN HB3 H 1 1.918 0.015 . 2 . . . . 76 Q HB2 . 16591 1 339 . 1 1 56 56 GLN HE21 H 1 6.617 0.003 . 2 . . . . 76 Q HE21 . 16591 1 340 . 1 1 56 56 GLN HE22 H 1 7.339 0.003 . 2 . . . . 76 Q HE22 . 16591 1 341 . 1 1 56 56 GLN HG2 H 1 2.389 0.013 . 2 . . . . 76 Q HG1 . 16591 1 342 . 1 1 56 56 GLN HG3 H 1 2.302 0.001 . 2 . . . . 76 Q HG2 . 16591 1 343 . 1 1 56 56 GLN N N 15 123.416 0.040 . 1 . . . . 76 Q N . 16591 1 344 . 1 1 56 56 GLN NE2 N 15 111.235 0.065 . 1 . . . . 76 Q NE2 . 16591 1 345 . 1 1 57 57 ALA H H 1 8.414 0.004 . 1 . . . . 77 A H . 16591 1 346 . 1 1 57 57 ALA HA H 1 4.238 0.013 . 1 . . . . 77 A HA . 16591 1 347 . 1 1 57 57 ALA HB1 H 1 1.151 0.004 . 1 . . . . 77 A MB . 16591 1 348 . 1 1 57 57 ALA HB2 H 1 1.151 0.004 . 1 . . . . 77 A MB . 16591 1 349 . 1 1 57 57 ALA HB3 H 1 1.151 0.004 . 1 . . . . 77 A MB . 16591 1 350 . 1 1 57 57 ALA N N 15 130.460 0.088 . 1 . . . . 77 A N . 16591 1 351 . 1 1 58 58 SER H H 1 8.484 0.013 . 1 . . . . 78 S H . 16591 1 352 . 1 1 58 58 SER HA H 1 4.779 0.012 . 1 . . . . 78 S HA . 16591 1 353 . 1 1 58 58 SER HB2 H 1 4.199 0.000 . 2 . . . . 78 S HB1 . 16591 1 354 . 1 1 58 58 SER HB3 H 1 3.835 0.002 . 2 . . . . 78 S HB2 . 16591 1 355 . 1 1 58 58 SER N N 15 115.344 0.061 . 1 . . . . 78 S N . 16591 1 356 . 1 1 59 59 PRO HA H 1 4.300 0.004 . 1 . . . . 79 P HA . 16591 1 357 . 1 1 60 60 SER H H 1 7.956 0.007 . 1 . . . . 80 S H . 16591 1 358 . 1 1 60 60 SER HA H 1 4.592 0.015 . 1 . . . . 80 S HA . 16591 1 359 . 1 1 60 60 SER HB2 H 1 3.950 0.005 . 2 . . . . 80 S HB1 . 16591 1 360 . 1 1 60 60 SER HB3 H 1 3.674 0.012 . 2 . . . . 80 S HB2 . 16591 1 361 . 1 1 60 60 SER N N 15 107.547 0.028 . 1 . . . . 80 S N . 16591 1 362 . 1 1 61 61 GLU H H 1 7.474 0.006 . 1 . . . . 81 E H . 16591 1 363 . 1 1 61 61 GLU HA H 1 5.252 0.009 . 1 . . . . 81 E HA . 16591 1 364 . 1 1 61 61 GLU HB2 H 1 1.803 0.002 . 2 . . . . 81 E QB . 16591 1 365 . 1 1 61 61 GLU HB3 H 1 1.803 0.002 . 2 . . . . 81 E QB . 16591 1 366 . 1 1 61 61 GLU HG2 H 1 2.098 0.003 . 2 . . . . 81 E HG1 . 16591 1 367 . 1 1 61 61 GLU HG3 H 1 2.045 0.008 . 2 . . . . 81 E HG2 . 16591 1 368 . 1 1 61 61 GLU N N 15 122.254 0.094 . 1 . . . . 81 E N . 16591 1 369 . 1 1 62 62 SER H H 1 8.654 0.007 . 1 . . . . 82 S H . 16591 1 370 . 1 1 62 62 SER HA H 1 5.140 0.004 . 1 . . . . 82 S HA . 16591 1 371 . 1 1 62 62 SER HB2 H 1 3.730 0.013 . 2 . . . . 82 S HB1 . 16591 1 372 . 1 1 62 62 SER HB3 H 1 3.656 0.009 . 2 . . . . 82 S HB2 . 16591 1 373 . 1 1 62 62 SER N N 15 118.608 0.082 . 1 . . . . 82 S N . 16591 1 374 . 1 1 63 63 GLU H H 1 8.854 0.007 . 1 . . . . 83 E H . 16591 1 375 . 1 1 63 63 GLU HA H 1 5.333 0.005 . 1 . . . . 83 E HA . 16591 1 376 . 1 1 63 63 GLU HB2 H 1 1.708 0.007 . 2 . . . . 83 E QB . 16591 1 377 . 1 1 63 63 GLU HB3 H 1 1.708 0.007 . 2 . . . . 83 E QB . 16591 1 378 . 1 1 63 63 GLU HG2 H 1 1.833 0.004 . 2 . . . . 83 E QG . 16591 1 379 . 1 1 63 63 GLU HG3 H 1 1.833 0.004 . 2 . . . . 83 E QG . 16591 1 380 . 1 1 63 63 GLU N N 15 118.094 0.089 . 1 . . . . 83 E N . 16591 1 381 . 1 1 64 64 ALA H H 1 8.193 0.005 . 1 . . . . 84 A H . 16591 1 382 . 1 1 64 64 ALA HA H 1 4.577 0.005 . 1 . . . . 84 A HA . 16591 1 383 . 1 1 64 64 ALA HB1 H 1 0.896 0.004 . 1 . . . . 84 A MB . 16591 1 384 . 1 1 64 64 ALA HB2 H 1 0.896 0.004 . 1 . . . . 84 A MB . 16591 1 385 . 1 1 64 64 ALA HB3 H 1 0.896 0.004 . 1 . . . . 84 A MB . 16591 1 386 . 1 1 64 64 ALA N N 15 122.505 0.016 . 1 . . . . 84 A N . 16591 1 387 . 1 1 65 65 ARG H H 1 8.355 0.004 . 1 . . . . 85 R H . 16591 1 388 . 1 1 65 65 ARG HA H 1 5.160 0.005 . 1 . . . . 85 R HA . 16591 1 389 . 1 1 65 65 ARG HB2 H 1 1.389 0.013 . 2 . . . . 85 R QB . 16591 1 390 . 1 1 65 65 ARG HB3 H 1 1.389 0.013 . 2 . . . . 85 R QB . 16591 1 391 . 1 1 65 65 ARG HD2 H 1 2.927 0.000 . 2 . . . . 85 R QD . 16591 1 392 . 1 1 65 65 ARG HD3 H 1 2.927 0.000 . 2 . . . . 85 R QD . 16591 1 393 . 1 1 65 65 ARG HG2 H 1 1.271 0.004 . 2 . . . . 85 R QG . 16591 1 394 . 1 1 65 65 ARG HG3 H 1 1.271 0.004 . 2 . . . . 85 R QG . 16591 1 395 . 1 1 65 65 ARG N N 15 118.260 0.100 . 1 . . . . 85 R N . 16591 1 396 . 1 1 66 66 PHE H H 1 9.315 0.003 . 1 . . . . 86 F H . 16591 1 397 . 1 1 66 66 PHE HA H 1 4.643 0.006 . 1 . . . . 86 F HA . 16591 1 398 . 1 1 66 66 PHE HB2 H 1 3.073 0.001 . 2 . . . . 86 F QB . 16591 1 399 . 1 1 66 66 PHE HB3 H 1 3.073 0.001 . 2 . . . . 86 F QB . 16591 1 400 . 1 1 66 66 PHE HD1 H 1 7.144 0.002 . 3 . . . . 86 F QD . 16591 1 401 . 1 1 66 66 PHE HD2 H 1 7.144 0.002 . 3 . . . . 86 F QD . 16591 1 402 . 1 1 66 66 PHE N N 15 121.781 0.017 . 1 . . . . 86 F N . 16591 1 403 . 1 1 67 67 ARG H H 1 8.897 0.001 . 1 . . . . 87 R H . 16591 1 404 . 1 1 67 67 ARG HA H 1 5.002 0.005 . 1 . . . . 87 R HA . 16591 1 405 . 1 1 67 67 ARG HB2 H 1 1.776 0.000 . 2 . . . . 87 R HB1 . 16591 1 406 . 1 1 67 67 ARG HB3 H 1 1.557 0.006 . 2 . . . . 87 R HB2 . 16591 1 407 . 1 1 67 67 ARG HD2 H 1 3.019 0.013 . 2 . . . . 87 R QD . 16591 1 408 . 1 1 67 67 ARG HD3 H 1 3.019 0.013 . 2 . . . . 87 R QD . 16591 1 409 . 1 1 67 67 ARG HG2 H 1 1.457 0.003 . 2 . . . . 87 R HG1 . 16591 1 410 . 1 1 67 67 ARG HG3 H 1 1.280 0.008 . 2 . . . . 87 R HG2 . 16591 1 411 . 1 1 67 67 ARG N N 15 125.508 0.070 . 1 . . . . 87 R N . 16591 1 412 . 1 1 68 68 ILE H H 1 9.390 0.002 . 1 . . . . 88 I H . 16591 1 413 . 1 1 68 68 ILE HA H 1 4.216 0.004 . 1 . . . . 88 I HA . 16591 1 414 . 1 1 68 68 ILE HB H 1 1.843 0.003 . 1 . . . . 88 I HB . 16591 1 415 . 1 1 68 68 ILE HD11 H 1 0.769 0.008 . 1 . . . . 88 I QD1 . 16591 1 416 . 1 1 68 68 ILE HD12 H 1 0.769 0.008 . 1 . . . . 88 I QD1 . 16591 1 417 . 1 1 68 68 ILE HD13 H 1 0.769 0.008 . 1 . . . . 88 I QD1 . 16591 1 418 . 1 1 68 68 ILE HG12 H 1 1.507 0.008 . 2 . . . . 88 I QG1 . 16591 1 419 . 1 1 68 68 ILE HG13 H 1 1.507 0.008 . 2 . . . . 88 I QG1 . 16591 1 420 . 1 1 68 68 ILE HG21 H 1 1.105 0.011 . 1 . . . . 88 I QG2 . 16591 1 421 . 1 1 68 68 ILE HG22 H 1 1.105 0.011 . 1 . . . . 88 I QG2 . 16591 1 422 . 1 1 68 68 ILE HG23 H 1 1.105 0.011 . 1 . . . . 88 I QG2 . 16591 1 423 . 1 1 68 68 ILE N N 15 129.893 0.051 . 1 . . . . 88 I N . 16591 1 424 . 1 1 69 69 ASP H H 1 8.354 0.005 . 1 . . . . 89 D H . 16591 1 425 . 1 1 69 69 ASP HA H 1 4.434 0.006 . 1 . . . . 89 D HA . 16591 1 426 . 1 1 69 69 ASP HB2 H 1 2.555 0.006 . 2 . . . . 89 D HB1 . 16591 1 427 . 1 1 69 69 ASP HB3 H 1 2.464 0.004 . 2 . . . . 89 D HB2 . 16591 1 428 . 1 1 69 69 ASP N N 15 125.296 0.094 . 1 . . . . 89 D N . 16591 1 429 . 1 1 70 70 SER H H 1 7.958 0.003 . 1 . . . . 90 S H . 16591 1 430 . 1 1 70 70 SER HA H 1 4.072 0.003 . 1 . . . . 90 S HA . 16591 1 431 . 1 1 70 70 SER HB2 H 1 3.720 0.007 . 2 . . . . 90 S HB1 . 16591 1 432 . 1 1 70 70 SER HB3 H 1 3.523 0.009 . 2 . . . . 90 S HB2 . 16591 1 433 . 1 1 70 70 SER N N 15 112.071 0.025 . 1 . . . . 90 S N . 16591 1 434 . 1 1 71 71 VAL H H 1 8.911 0.003 . 1 . . . . 91 V H . 16591 1 435 . 1 1 71 71 VAL HA H 1 3.969 0.004 . 1 . . . . 91 V HA . 16591 1 436 . 1 1 71 71 VAL HB H 1 1.918 0.003 . 1 . . . . 91 V HB . 16591 1 437 . 1 1 71 71 VAL HG11 H 1 0.826 0.021 . 1 . . . . 91 V HG11 . 16591 1 438 . 1 1 71 71 VAL HG12 H 1 0.826 0.021 . 1 . . . . 91 V HG12 . 16591 1 439 . 1 1 71 71 VAL HG13 H 1 0.826 0.021 . 1 . . . . 91 V HG13 . 16591 1 440 . 1 1 71 71 VAL HG21 H 1 0.826 0.021 . 1 . . . . 91 V HG21 . 16591 1 441 . 1 1 71 71 VAL HG22 H 1 0.826 0.021 . 1 . . . . 91 V HG22 . 16591 1 442 . 1 1 71 71 VAL HG23 H 1 0.826 0.021 . 1 . . . . 91 V HG23 . 16591 1 443 . 1 1 71 71 VAL N N 15 122.968 0.091 . 1 . . . . 91 V N . 16591 1 444 . 1 1 72 72 SER H H 1 9.240 0.004 . 1 . . . . 92 S H . 16591 1 445 . 1 1 72 72 SER HA H 1 4.779 0.012 . 1 . . . . 92 S HA . 16591 1 446 . 1 1 72 72 SER HB2 H 1 4.125 0.005 . 2 . . . . 92 S HB1 . 16591 1 447 . 1 1 72 72 SER HB3 H 1 3.894 0.001 . 2 . . . . 92 S HB2 . 16591 1 448 . 1 1 72 72 SER N N 15 122.356 0.068 . 1 . . . . 92 S N . 16591 1 449 . 1 1 73 73 GLU H H 1 9.733 0.003 . 1 . . . . 93 E H . 16591 1 450 . 1 1 73 73 GLU HA H 1 3.910 0.000 . 1 . . . . 93 E HA . 16591 1 451 . 1 1 73 73 GLU HB2 H 1 2.028 0.005 . 2 . . . . 93 E QB . 16591 1 452 . 1 1 73 73 GLU HB3 H 1 2.028 0.005 . 2 . . . . 93 E QB . 16591 1 453 . 1 1 73 73 GLU HG2 H 1 2.306 0.000 . 2 . . . . 93 E QG . 16591 1 454 . 1 1 73 73 GLU HG3 H 1 2.306 0.000 . 2 . . . . 93 E QG . 16591 1 455 . 1 1 73 73 GLU N N 15 121.997 0.037 . 1 . . . . 93 E N . 16591 1 456 . 1 1 75 75 ASN H H 1 8.028 0.003 . 1 . . . . 95 N H . 16591 1 457 . 1 1 75 75 ASN HA H 1 4.640 0.005 . 1 . . . . 95 N HA . 16591 1 458 . 1 1 75 75 ASN HB2 H 1 2.861 0.006 . 2 . . . . 95 N HB1 . 16591 1 459 . 1 1 75 75 ASN HB3 H 1 2.708 0.005 . 2 . . . . 95 N HB2 . 16591 1 460 . 1 1 75 75 ASN HD21 H 1 7.917 0.004 . 2 . . . . 95 N HD21 . 16591 1 461 . 1 1 75 75 ASN HD22 H 1 7.292 0.004 . 2 . . . . 95 N HD22 . 16591 1 462 . 1 1 75 75 ASN N N 15 115.022 0.012 . 1 . . . . 95 N N . 16591 1 463 . 1 1 75 75 ASN ND2 N 15 109.305 0.103 . 1 . . . . 95 N ND2 . 16591 1 464 . 1 1 76 76 ALA H H 1 7.457 0.005 . 1 . . . . 96 A H . 16591 1 465 . 1 1 76 76 ALA HA H 1 4.177 0.008 . 1 . . . . 96 A HA . 16591 1 466 . 1 1 76 76 ALA HB1 H 1 1.600 0.005 . 1 . . . . 96 A MB . 16591 1 467 . 1 1 76 76 ALA HB2 H 1 1.600 0.005 . 1 . . . . 96 A MB . 16591 1 468 . 1 1 76 76 ALA HB3 H 1 1.600 0.005 . 1 . . . . 96 A MB . 16591 1 469 . 1 1 76 76 ALA N N 15 122.819 0.087 . 1 . . . . 96 A N . 16591 1 470 . 1 1 77 77 GLY H H 1 8.812 0.005 . 1 . . . . 97 G H . 16591 1 471 . 1 1 77 77 GLY HA2 H 1 4.841 0.003 . 2 . . . . 97 G HA1 . 16591 1 472 . 1 1 77 77 GLY HA3 H 1 3.922 0.001 . 2 . . . . 97 G HA2 . 16591 1 473 . 1 1 77 77 GLY N N 15 109.755 0.082 . 1 . . . . 97 G N . 16591 1 474 . 1 1 78 78 PRO HD2 H 1 3.612 0.000 . 2 . . . . 98 P HD1 . 16591 1 475 . 1 1 78 78 PRO HD3 H 1 3.451 0.000 . 2 . . . . 98 P HD2 . 16591 1 476 . 1 1 79 79 TYR H H 1 9.063 0.004 . 1 . . . . 99 Y H . 16591 1 477 . 1 1 79 79 TYR HA H 1 5.172 0.009 . 1 . . . . 99 Y HA . 16591 1 478 . 1 1 79 79 TYR HB2 H 1 2.345 0.006 . 2 . . . . 99 Y HB1 . 16591 1 479 . 1 1 79 79 TYR HB3 H 1 2.123 0.006 . 2 . . . . 99 Y HB2 . 16591 1 480 . 1 1 79 79 TYR N N 15 122.497 0.023 . 1 . . . . 99 Y N . 16591 1 481 . 1 1 80 80 ARG H H 1 8.641 0.004 . 1 . . . . 100 R H . 16591 1 482 . 1 1 80 80 ARG HA H 1 4.555 0.008 . 1 . . . . 100 R HA . 16591 1 483 . 1 1 80 80 ARG HB2 H 1 1.530 0.006 . 2 . . . . 100 R QB . 16591 1 484 . 1 1 80 80 ARG HB3 H 1 1.530 0.006 . 2 . . . . 100 R QB . 16591 1 485 . 1 1 80 80 ARG HG2 H 1 1.369 0.008 . 2 . . . . 100 R HG1 . 16591 1 486 . 1 1 80 80 ARG HG3 H 1 1.219 0.009 . 2 . . . . 100 R HG2 . 16591 1 487 . 1 1 80 80 ARG N N 15 114.598 0.029 . 1 . . . . 100 R N . 16591 1 488 . 1 1 81 81 CYS H H 1 8.828 0.005 . 1 . . . . 101 C H . 16591 1 489 . 1 1 81 81 CYS HA H 1 5.983 0.004 . 1 . . . . 101 C HA . 16591 1 490 . 1 1 81 81 CYS HB2 H 1 3.175 0.002 . 2 . . . . 101 C HB1 . 16591 1 491 . 1 1 81 81 CYS HB3 H 1 2.925 0.003 . 2 . . . . 101 C HB2 . 16591 1 492 . 1 1 81 81 CYS N N 15 117.450 0.064 . 1 . . . . 101 C N . 16591 1 493 . 1 1 82 82 ILE H H 1 9.421 0.005 . 1 . . . . 102 I H . 16591 1 494 . 1 1 82 82 ILE HA H 1 4.295 0.004 . 1 . . . . 102 I HA . 16591 1 495 . 1 1 82 82 ILE HB H 1 1.709 0.004 . 1 . . . . 102 I HB . 16591 1 496 . 1 1 82 82 ILE HD11 H 1 0.547 0.007 . 1 . . . . 102 I QD1 . 16591 1 497 . 1 1 82 82 ILE HD12 H 1 0.547 0.007 . 1 . . . . 102 I QD1 . 16591 1 498 . 1 1 82 82 ILE HD13 H 1 0.547 0.007 . 1 . . . . 102 I QD1 . 16591 1 499 . 1 1 82 82 ILE HG12 H 1 1.405 0.012 . 2 . . . . 102 I QG1 . 16591 1 500 . 1 1 82 82 ILE HG13 H 1 1.405 0.012 . 2 . . . . 102 I QG1 . 16591 1 501 . 1 1 82 82 ILE HG21 H 1 0.926 0.000 . 1 . . . . 102 I QG2 . 16591 1 502 . 1 1 82 82 ILE HG22 H 1 0.926 0.000 . 1 . . . . 102 I QG2 . 16591 1 503 . 1 1 82 82 ILE HG23 H 1 0.926 0.000 . 1 . . . . 102 I QG2 . 16591 1 504 . 1 1 82 82 ILE N N 15 119.211 0.043 . 1 . . . . 102 I N . 16591 1 505 . 1 1 83 83 TYR H H 1 8.574 0.007 . 1 . . . . 103 Y H . 16591 1 506 . 1 1 83 83 TYR HA H 1 5.605 0.008 . 1 . . . . 103 Y HA . 16591 1 507 . 1 1 83 83 TYR HB2 H 1 2.540 0.007 . 2 . . . . 103 Y HB1 . 16591 1 508 . 1 1 83 83 TYR HB3 H 1 2.137 0.002 . 2 . . . . 103 Y HB2 . 16591 1 509 . 1 1 83 83 TYR N N 15 119.588 0.050 . 1 . . . . 103 Y N . 16591 1 510 . 1 1 84 84 TYR H H 1 8.636 0.005 . 1 . . . . 104 Y H . 16591 1 511 . 1 1 84 84 TYR HA H 1 4.266 0.011 . 1 . . . . 104 Y HA . 16591 1 512 . 1 1 84 84 TYR HB2 H 1 3.741 0.009 . 2 . . . . 104 Y QB . 16591 1 513 . 1 1 84 84 TYR HB3 H 1 3.741 0.009 . 2 . . . . 104 Y QB . 16591 1 514 . 1 1 84 84 TYR N N 15 120.646 0.081 . 1 . . . . 104 Y N . 16591 1 515 . 1 1 85 85 LYS H H 1 8.104 0.005 . 1 . . . . 105 K H . 16591 1 516 . 1 1 85 85 LYS HA H 1 4.476 0.005 . 1 . . . . 105 K HA . 16591 1 517 . 1 1 85 85 LYS HB2 H 1 1.889 0.006 . 2 . . . . 105 K QB . 16591 1 518 . 1 1 85 85 LYS HB3 H 1 1.889 0.006 . 2 . . . . 105 K QB . 16591 1 519 . 1 1 85 85 LYS HD2 H 1 1.296 0.000 . 2 . . . . 105 K QD . 16591 1 520 . 1 1 85 85 LYS HD3 H 1 1.296 0.000 . 2 . . . . 105 K QD . 16591 1 521 . 1 1 85 85 LYS HE2 H 1 2.881 0.000 . 2 . . . . 105 K QE . 16591 1 522 . 1 1 85 85 LYS HE3 H 1 2.881 0.000 . 2 . . . . 105 K QE . 16591 1 523 . 1 1 85 85 LYS HG2 H 1 1.141 0.007 . 2 . . . . 105 K QG . 16591 1 524 . 1 1 85 85 LYS HG3 H 1 1.141 0.007 . 2 . . . . 105 K QG . 16591 1 525 . 1 1 85 85 LYS N N 15 132.321 0.072 . 1 . . . . 105 K N . 16591 1 526 . 1 1 88 88 LYS H H 1 8.343 0.004 . 1 . . . . 108 K H . 16591 1 527 . 1 1 88 88 LYS HA H 1 4.822 0.003 . 1 . . . . 108 K HA . 16591 1 528 . 1 1 88 88 LYS HB2 H 1 1.728 0.005 . 2 . . . . 108 K QB . 16591 1 529 . 1 1 88 88 LYS HB3 H 1 1.728 0.005 . 2 . . . . 108 K QB . 16591 1 530 . 1 1 88 88 LYS HD2 H 1 1.641 0.004 . 2 . . . . 108 K QD . 16591 1 531 . 1 1 88 88 LYS HD3 H 1 1.641 0.004 . 2 . . . . 108 K QD . 16591 1 532 . 1 1 88 88 LYS HE2 H 1 2.960 0.005 . 2 . . . . 108 K QE . 16591 1 533 . 1 1 88 88 LYS HE3 H 1 2.960 0.005 . 2 . . . . 108 K QE . 16591 1 534 . 1 1 88 88 LYS HG2 H 1 1.288 0.003 . 2 . . . . 108 K QG . 16591 1 535 . 1 1 88 88 LYS HG3 H 1 1.288 0.003 . 2 . . . . 108 K QG . 16591 1 536 . 1 1 88 88 LYS N N 15 125.929 0.062 . 1 . . . . 108 K N . 16591 1 537 . 1 1 89 89 TRP H H 1 8.296 0.002 . 1 . . . . 109 W H . 16591 1 538 . 1 1 89 89 TRP HA H 1 5.081 0.006 . 1 . . . . 109 W HA . 16591 1 539 . 1 1 89 89 TRP HB2 H 1 3.159 0.003 . 2 . . . . 109 W HB1 . 16591 1 540 . 1 1 89 89 TRP HB3 H 1 2.920 0.006 . 2 . . . . 109 W HB2 . 16591 1 541 . 1 1 89 89 TRP HE1 H 1 9.735 0.002 . 1 . . . . 109 W HE1 . 16591 1 542 . 1 1 89 89 TRP N N 15 119.817 0.080 . 1 . . . . 109 W N . 16591 1 543 . 1 1 89 89 TRP NE1 N 15 130.195 0.010 . 1 . . . . 109 W NE1 . 16591 1 544 . 1 1 90 90 SER H H 1 9.187 0.003 . 1 . . . . 110 S H . 16591 1 545 . 1 1 90 90 SER HA H 1 3.965 0.005 . 1 . . . . 110 S HA . 16591 1 546 . 1 1 90 90 SER HB2 H 1 3.707 0.006 . 2 . . . . 110 S QB . 16591 1 547 . 1 1 90 90 SER HB3 H 1 3.707 0.006 . 2 . . . . 110 S QB . 16591 1 548 . 1 1 90 90 SER N N 15 118.723 0.015 . 1 . . . . 110 S N . 16591 1 549 . 1 1 91 91 GLU H H 1 8.233 0.005 . 1 . . . . 111 E H . 16591 1 550 . 1 1 91 91 GLU HA H 1 4.315 0.005 . 1 . . . . 111 E HA . 16591 1 551 . 1 1 91 91 GLU HB2 H 1 2.107 0.003 . 2 . . . . 111 E HB1 . 16591 1 552 . 1 1 91 91 GLU HB3 H 1 1.930 0.001 . 2 . . . . 111 E HB2 . 16591 1 553 . 1 1 91 91 GLU HG2 H 1 2.379 0.004 . 2 . . . . 111 E QG . 16591 1 554 . 1 1 91 91 GLU HG3 H 1 2.379 0.004 . 2 . . . . 111 E QG . 16591 1 555 . 1 1 91 91 GLU N N 15 115.422 0.022 . 1 . . . . 111 E N . 16591 1 556 . 1 1 92 92 GLN H H 1 8.599 0.005 . 1 . . . . 112 Q H . 16591 1 557 . 1 1 92 92 GLN HA H 1 4.508 0.004 . 1 . . . . 112 Q HA . 16591 1 558 . 1 1 92 92 GLN HB2 H 1 1.904 0.004 . 2 . . . . 112 Q QB . 16591 1 559 . 1 1 92 92 GLN HB3 H 1 1.904 0.004 . 2 . . . . 112 Q QB . 16591 1 560 . 1 1 92 92 GLN HE21 H 1 8.258 0.002 . 2 . . . . 112 Q HE21 . 16591 1 561 . 1 1 92 92 GLN HE22 H 1 6.683 0.003 . 2 . . . . 112 Q HE22 . 16591 1 562 . 1 1 92 92 GLN HG2 H 1 2.227 0.010 . 2 . . . . 112 Q QG . 16591 1 563 . 1 1 92 92 GLN HG3 H 1 2.227 0.010 . 2 . . . . 112 Q QG . 16591 1 564 . 1 1 92 92 GLN N N 15 119.551 0.036 . 1 . . . . 112 Q N . 16591 1 565 . 1 1 92 92 GLN NE2 N 15 113.766 0.068 . 1 . . . . 112 Q NE2 . 16591 1 566 . 1 1 93 93 SER H H 1 8.892 0.005 . 1 . . . . 113 S H . 16591 1 567 . 1 1 93 93 SER HA H 1 4.383 0.006 . 1 . . . . 113 S HA . 16591 1 568 . 1 1 93 93 SER N N 15 114.642 0.017 . 1 . . . . 113 S N . 16591 1 569 . 1 1 94 94 ASP H H 1 8.688 0.005 . 1 . . . . 114 D H . 16591 1 570 . 1 1 94 94 ASP HA H 1 4.515 0.005 . 1 . . . . 114 D HA . 16591 1 571 . 1 1 94 94 ASP HB2 H 1 2.829 0.003 . 2 . . . . 114 D HB1 . 16591 1 572 . 1 1 94 94 ASP HB3 H 1 2.527 0.004 . 2 . . . . 114 D HB2 . 16591 1 573 . 1 1 94 94 ASP N N 15 118.855 0.049 . 1 . . . . 114 D N . 16591 1 574 . 1 1 95 95 TYR H H 1 8.300 0.002 . 1 . . . . 115 Y H . 16591 1 575 . 1 1 95 95 TYR HA H 1 5.076 0.004 . 1 . . . . 115 Y HA . 16591 1 576 . 1 1 95 95 TYR HB2 H 1 2.809 0.007 . 2 . . . . 115 Y HB1 . 16591 1 577 . 1 1 95 95 TYR HB3 H 1 2.721 0.003 . 2 . . . . 115 Y HB2 . 16591 1 578 . 1 1 95 95 TYR HD1 H 1 6.927 0.002 . 3 . . . . 115 Y QD . 16591 1 579 . 1 1 95 95 TYR HD2 H 1 6.927 0.002 . 3 . . . . 115 Y QD . 16591 1 580 . 1 1 95 95 TYR N N 15 117.854 0.036 . 1 . . . . 115 Y N . 16591 1 581 . 1 1 96 96 LEU H H 1 9.237 0.003 . 1 . . . . 116 L H . 16591 1 582 . 1 1 96 96 LEU HA H 1 4.662 0.002 . 1 . . . . 116 L HA . 16591 1 583 . 1 1 96 96 LEU HB2 H 1 1.690 0.007 . 2 . . . . 116 L QB . 16591 1 584 . 1 1 96 96 LEU HB3 H 1 1.690 0.007 . 2 . . . . 116 L QB . 16591 1 585 . 1 1 96 96 LEU HD11 H 1 0.939 0.014 . 2 . . . . 116 L MD1 . 16591 1 586 . 1 1 96 96 LEU HD12 H 1 0.939 0.014 . 2 . . . . 116 L MD1 . 16591 1 587 . 1 1 96 96 LEU HD13 H 1 0.939 0.014 . 2 . . . . 116 L MD1 . 16591 1 588 . 1 1 96 96 LEU HD21 H 1 0.855 0.000 . 2 . . . . 116 L MD2 . 16591 1 589 . 1 1 96 96 LEU HD22 H 1 0.855 0.000 . 2 . . . . 116 L MD2 . 16591 1 590 . 1 1 96 96 LEU HD23 H 1 0.855 0.000 . 2 . . . . 116 L MD2 . 16591 1 591 . 1 1 96 96 LEU HG H 1 1.580 0.009 . 1 . . . . 116 L HG . 16591 1 592 . 1 1 96 96 LEU N N 15 123.048 0.080 . 1 . . . . 116 L N . 16591 1 593 . 1 1 97 97 GLU H H 1 8.809 0.005 . 1 . . . . 117 E H . 16591 1 594 . 1 1 97 97 GLU HA H 1 4.680 0.003 . 1 . . . . 117 E HA . 16591 1 595 . 1 1 97 97 GLU HB2 H 1 1.816 0.010 . 2 . . . . 117 E QB . 16591 1 596 . 1 1 97 97 GLU HB3 H 1 1.816 0.010 . 2 . . . . 117 E QB . 16591 1 597 . 1 1 97 97 GLU HG2 H 1 1.924 0.008 . 2 . . . . 117 E QG . 16591 1 598 . 1 1 97 97 GLU HG3 H 1 1.924 0.008 . 2 . . . . 117 E QG . 16591 1 599 . 1 1 97 97 GLU N N 15 125.762 0.050 . 1 . . . . 117 E N . 16591 1 600 . 1 1 98 98 LEU H H 1 8.860 0.003 . 1 . . . . 118 L H . 16591 1 601 . 1 1 98 98 LEU HA H 1 4.833 0.004 . 1 . . . . 118 L HA . 16591 1 602 . 1 1 98 98 LEU HB2 H 1 2.467 0.009 . 2 . . . . 118 L QB . 16591 1 603 . 1 1 98 98 LEU HB3 H 1 2.467 0.009 . 2 . . . . 118 L QB . 16591 1 604 . 1 1 98 98 LEU HD11 H 1 1.499 0.003 . 2 . . . . 118 L QD1 . 16591 1 605 . 1 1 98 98 LEU HD12 H 1 1.499 0.003 . 2 . . . . 118 L QD1 . 16591 1 606 . 1 1 98 98 LEU HD13 H 1 1.499 0.003 . 2 . . . . 118 L QD1 . 16591 1 607 . 1 1 98 98 LEU HD21 H 1 1.410 0.006 . 2 . . . . 118 L QD2 . 16591 1 608 . 1 1 98 98 LEU HD22 H 1 1.410 0.006 . 2 . . . . 118 L QD2 . 16591 1 609 . 1 1 98 98 LEU HD23 H 1 1.410 0.006 . 2 . . . . 118 L QD2 . 16591 1 610 . 1 1 98 98 LEU N N 15 128.756 0.064 . 1 . . . . 118 L N . 16591 1 611 . 1 1 99 99 LEU H H 1 9.309 0.004 . 1 . . . . 119 L H . 16591 1 612 . 1 1 99 99 LEU HA H 1 4.719 0.010 . 1 . . . . 119 L HA . 16591 1 613 . 1 1 99 99 LEU HB2 H 1 1.720 0.011 . 2 . . . . 119 L HB1 . 16591 1 614 . 1 1 99 99 LEU HB3 H 1 1.510 0.005 . 2 . . . . 119 L HB2 . 16591 1 615 . 1 1 99 99 LEU HG H 1 1.583 0.008 . 1 . . . . 119 L HG . 16591 1 616 . 1 1 99 99 LEU HD11 H 1 0.854 0.014 . 1 . . . . 119 L HD11 . 16591 1 617 . 1 1 99 99 LEU HD12 H 1 0.854 0.014 . 1 . . . . 119 L HD12 . 16591 1 618 . 1 1 99 99 LEU HD13 H 1 0.854 0.014 . 1 . . . . 119 L HD13 . 16591 1 619 . 1 1 99 99 LEU HD21 H 1 0.854 0.014 . 1 . . . . 119 L HD21 . 16591 1 620 . 1 1 99 99 LEU HD22 H 1 0.854 0.014 . 1 . . . . 119 L HD22 . 16591 1 621 . 1 1 99 99 LEU HD23 H 1 0.854 0.014 . 1 . . . . 119 L HD23 . 16591 1 622 . 1 1 99 99 LEU N N 15 131.230 0.071 . 1 . . . . 119 L N . 16591 1 623 . 1 1 100 100 VAL H H 1 8.099 0.004 . 1 . . . . 120 V H . 16591 1 624 . 1 1 100 100 VAL HA H 1 4.913 0.005 . 1 . . . . 120 V HA . 16591 1 625 . 1 1 100 100 VAL HB H 1 1.827 0.005 . 1 . . . . 120 V HB . 16591 1 626 . 1 1 100 100 VAL HG11 H 1 0.687 0.005 . 1 . . . . 120 V HG11 . 16591 1 627 . 1 1 100 100 VAL HG12 H 1 0.687 0.005 . 1 . . . . 120 V HG12 . 16591 1 628 . 1 1 100 100 VAL HG13 H 1 0.687 0.005 . 1 . . . . 120 V HG13 . 16591 1 629 . 1 1 100 100 VAL HG21 H 1 0.687 0.005 . 1 . . . . 120 V HG21 . 16591 1 630 . 1 1 100 100 VAL HG22 H 1 0.687 0.005 . 1 . . . . 120 V HG22 . 16591 1 631 . 1 1 100 100 VAL HG23 H 1 0.687 0.005 . 1 . . . . 120 V HG23 . 16591 1 632 . 1 1 100 100 VAL N N 15 120.822 0.106 . 1 . . . . 120 V N . 16591 1 633 . 1 1 101 101 LYS H H 1 8.059 0.004 . 1 . . . . 121 K H . 16591 1 634 . 1 1 101 101 LYS HA H 1 4.445 0.013 . 1 . . . . 121 K HA . 16591 1 635 . 1 1 101 101 LYS HB2 H 1 1.585 0.007 . 2 . . . . 121 K HB1 . 16591 1 636 . 1 1 101 101 LYS HB3 H 1 1.484 0.004 . 2 . . . . 121 K HB2 . 16591 1 637 . 1 1 101 101 LYS HG2 H 1 1.215 0.008 . 2 . . . . 121 K HG1 . 16591 1 638 . 1 1 101 101 LYS HG3 H 1 1.122 0.004 . 2 . . . . 121 K HG2 . 16591 1 639 . 1 1 101 101 LYS N N 15 126.394 0.048 . 1 . . . . 121 K N . 16591 1 640 . 1 1 102 102 GLU H H 1 8.659 0.005 . 1 . . . . 122 E H . 16591 1 641 . 1 1 102 102 GLU HA H 1 4.125 0.003 . 1 . . . . 122 E HA . 16591 1 642 . 1 1 102 102 GLU HB2 H 1 2.028 0.002 . 2 . . . . 122 E HB1 . 16591 1 643 . 1 1 102 102 GLU HB3 H 1 1.924 0.003 . 2 . . . . 122 E HB2 . 16591 1 644 . 1 1 102 102 GLU HG2 H 1 2.264 0.008 . 2 . . . . 122 E QG . 16591 1 645 . 1 1 102 102 GLU HG3 H 1 2.264 0.008 . 2 . . . . 122 E QG . 16591 1 646 . 1 1 102 102 GLU N N 15 122.444 0.057 . 1 . . . . 122 E N . 16591 1 647 . 1 1 103 103 ALA H H 1 8.379 0.006 . 1 . . . . 123 A H . 16591 1 648 . 1 1 103 103 ALA HA H 1 4.249 0.009 . 1 . . . . 123 A HA . 16591 1 649 . 1 1 103 103 ALA HB1 H 1 1.366 0.004 . 1 . . . . 123 A MB . 16591 1 650 . 1 1 103 103 ALA HB2 H 1 1.366 0.004 . 1 . . . . 123 A MB . 16591 1 651 . 1 1 103 103 ALA HB3 H 1 1.366 0.004 . 1 . . . . 123 A MB . 16591 1 652 . 1 1 103 103 ALA N N 15 124.587 0.040 . 1 . . . . 123 A N . 16591 1 653 . 1 1 104 104 ALA H H 1 8.251 0.003 . 1 . . . . 124 A H . 16591 1 654 . 1 1 104 104 ALA HA H 1 4.252 0.005 . 1 . . . . 124 A HA . 16591 1 655 . 1 1 104 104 ALA HB1 H 1 1.344 0.003 . 1 . . . . 124 A MB . 16591 1 656 . 1 1 104 104 ALA HB2 H 1 1.344 0.003 . 1 . . . . 124 A MB . 16591 1 657 . 1 1 104 104 ALA HB3 H 1 1.344 0.003 . 1 . . . . 124 A MB . 16591 1 658 . 1 1 104 104 ALA N N 15 123.940 0.018 . 1 . . . . 124 A N . 16591 1 659 . 1 1 105 105 ALA H H 1 7.829 0.002 . 1 . . . . 125 A H . 16591 1 660 . 1 1 105 105 ALA HA H 1 4.050 0.018 . 1 . . . . 125 A HA . 16591 1 661 . 1 1 105 105 ALA HB1 H 1 1.291 0.007 . 1 . . . . 125 A MB . 16591 1 662 . 1 1 105 105 ALA HB2 H 1 1.291 0.007 . 1 . . . . 125 A MB . 16591 1 663 . 1 1 105 105 ALA HB3 H 1 1.291 0.007 . 1 . . . . 125 A MB . 16591 1 664 . 1 1 105 105 ALA N N 15 129.247 0.010 . 1 . . . . 125 A N . 16591 1 stop_ save_