data_16103 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16103 _Entry.Title ; 1H, 13C, and 15N chemical shift assignments for murine FAIM-CTD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-01-01 _Entry.Accession_date 2009-01-01 _Entry.Last_release_date 2009-04-22 _Entry.Original_release_date 2009-04-22 _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 Michael Hemond . . . 16103 2 Gerhard Wagner . . . 16103 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16103 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BETA SANDWICH' . 16103 PROTEIN . 16103 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16103 RDCs 1 16103 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 364 16103 '15N chemical shifts' 96 16103 '1H chemical shifts' 561 16103 'residual dipolar couplings' 67 16103 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 . . 2009-04-22 2009-01-01 original author . 16103 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KD2 'BMRB Entry Tracking System' 16103 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16103 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19168072 _Citation.Full_citation . _Citation.Title 'Fas Apoptosis Inhibitory Molecule contains a novel beta sandwich in contact with a partially ordered domain' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 386 _Citation.Journal_issue 4 _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 1024 _Citation.Page_last 1037 _Citation.Year 2009 _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 Michael Hemond . . . 16103 1 2 Thomas Rothstein . L. . 16103 1 3 Gerhard Wagner . . . 16103 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID apoptosis 16103 1 Fas 16103 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16103 _Assembly.ID 1 _Assembly.Name 'FAIM-CTD monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'FAIM-CTD monomer' 1 $FAIM-CTD A . yes native no no . . . 16103 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FAIM-CTD _Entity.Sf_category entity _Entity.Sf_framecode FAIM-CTD _Entity.Entry_ID 16103 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FAIM-CTD _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSENRSKTTSTWVLRLD GEDLRVVLEKDTMDVWCNGQ KMETAGEFVDDGTETHFSVG NHDCYIKAVSSGKRKEGIIH TLIVDNREIPELTQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-5 are derived from a non-native protease site and polypeptide linker' _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 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation G148D _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 2KD2 . "Nmr Structure Of Faim-Ctd" . . . . . 100.00 94 100.00 100.00 1.37e-61 . . . . 16103 1 2 no DBJ BAB24225 . "unnamed protein product [Mus musculus]" . . . . . 94.68 179 97.75 97.75 7.33e-55 . . . . 16103 1 3 no GB AAD23879 . "Fas-apoptosis inhibitory molecule [Mus musculus]" . . . . . 94.68 179 98.88 98.88 4.60e-56 . . . . 16103 1 4 no GB AAH79662 . "Fas apoptotic inhibitory molecule [Mus musculus]" . . . . . 94.68 179 98.88 98.88 4.60e-56 . . . . 16103 1 5 no GB EDL20994 . "Fas apoptotic inhibitory molecule, isoform CRA_a [Mus musculus]" . . . . . 94.68 201 98.88 98.88 1.04e-55 . . . . 16103 1 6 no GB EDL20995 . "Fas apoptotic inhibitory molecule, isoform CRA_b [Mus musculus]" . . . . . 94.68 179 98.88 98.88 4.60e-56 . . . . 16103 1 7 no REF NP_001116323 . "fas apoptotic inhibitory molecule 1 Faim-L [Mus musculus]" . . . . . 94.68 201 98.88 98.88 1.04e-55 . . . . 16103 1 8 no REF NP_035940 . "fas apoptotic inhibitory molecule 1 Faim-S [Mus musculus]" . . . . . 94.68 179 98.88 98.88 4.60e-56 . . . . 16103 1 9 no SP Q9WUD8 . "RecName: Full=Fas apoptotic inhibitory molecule 1" . . . . . 94.68 179 98.88 98.88 4.60e-56 . . . . 16103 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID APOPTOSIS 16103 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 86 GLY . 16103 1 2 87 PRO . 16103 1 3 88 LEU . 16103 1 4 89 GLY . 16103 1 5 90 SER . 16103 1 6 91 GLU . 16103 1 7 92 ASN . 16103 1 8 93 ARG . 16103 1 9 94 SER . 16103 1 10 95 LYS . 16103 1 11 96 THR . 16103 1 12 97 THR . 16103 1 13 98 SER . 16103 1 14 99 THR . 16103 1 15 100 TRP . 16103 1 16 101 VAL . 16103 1 17 102 LEU . 16103 1 18 103 ARG . 16103 1 19 104 LEU . 16103 1 20 105 ASP . 16103 1 21 106 GLY . 16103 1 22 107 GLU . 16103 1 23 108 ASP . 16103 1 24 109 LEU . 16103 1 25 110 ARG . 16103 1 26 111 VAL . 16103 1 27 112 VAL . 16103 1 28 113 LEU . 16103 1 29 114 GLU . 16103 1 30 115 LYS . 16103 1 31 116 ASP . 16103 1 32 117 THR . 16103 1 33 118 MET . 16103 1 34 119 ASP . 16103 1 35 120 VAL . 16103 1 36 121 TRP . 16103 1 37 122 CYS . 16103 1 38 123 ASN . 16103 1 39 124 GLY . 16103 1 40 125 GLN . 16103 1 41 126 LYS . 16103 1 42 127 MET . 16103 1 43 128 GLU . 16103 1 44 129 THR . 16103 1 45 130 ALA . 16103 1 46 131 GLY . 16103 1 47 132 GLU . 16103 1 48 133 PHE . 16103 1 49 134 VAL . 16103 1 50 135 ASP . 16103 1 51 136 ASP . 16103 1 52 137 GLY . 16103 1 53 138 THR . 16103 1 54 139 GLU . 16103 1 55 140 THR . 16103 1 56 141 HIS . 16103 1 57 142 PHE . 16103 1 58 143 SER . 16103 1 59 144 VAL . 16103 1 60 145 GLY . 16103 1 61 146 ASN . 16103 1 62 147 HIS . 16103 1 63 148 ASP . 16103 1 64 149 CYS . 16103 1 65 150 TYR . 16103 1 66 151 ILE . 16103 1 67 152 LYS . 16103 1 68 153 ALA . 16103 1 69 154 VAL . 16103 1 70 155 SER . 16103 1 71 156 SER . 16103 1 72 157 GLY . 16103 1 73 158 LYS . 16103 1 74 159 ARG . 16103 1 75 160 LYS . 16103 1 76 161 GLU . 16103 1 77 162 GLY . 16103 1 78 163 ILE . 16103 1 79 164 ILE . 16103 1 80 165 HIS . 16103 1 81 166 THR . 16103 1 82 167 LEU . 16103 1 83 168 ILE . 16103 1 84 169 VAL . 16103 1 85 170 ASP . 16103 1 86 171 ASN . 16103 1 87 172 ARG . 16103 1 88 173 GLU . 16103 1 89 174 ILE . 16103 1 90 175 PRO . 16103 1 91 176 GLU . 16103 1 92 177 LEU . 16103 1 93 178 THR . 16103 1 94 179 GLN . 16103 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 . GLY 1 1 16103 1 . PRO 2 2 16103 1 . LEU 3 3 16103 1 . GLY 4 4 16103 1 . SER 5 5 16103 1 . GLU 6 6 16103 1 . ASN 7 7 16103 1 . ARG 8 8 16103 1 . SER 9 9 16103 1 . LYS 10 10 16103 1 . THR 11 11 16103 1 . THR 12 12 16103 1 . SER 13 13 16103 1 . THR 14 14 16103 1 . TRP 15 15 16103 1 . VAL 16 16 16103 1 . LEU 17 17 16103 1 . ARG 18 18 16103 1 . LEU 19 19 16103 1 . ASP 20 20 16103 1 . GLY 21 21 16103 1 . GLU 22 22 16103 1 . ASP 23 23 16103 1 . LEU 24 24 16103 1 . ARG 25 25 16103 1 . VAL 26 26 16103 1 . VAL 27 27 16103 1 . LEU 28 28 16103 1 . GLU 29 29 16103 1 . LYS 30 30 16103 1 . ASP 31 31 16103 1 . THR 32 32 16103 1 . MET 33 33 16103 1 . ASP 34 34 16103 1 . VAL 35 35 16103 1 . TRP 36 36 16103 1 . CYS 37 37 16103 1 . ASN 38 38 16103 1 . GLY 39 39 16103 1 . GLN 40 40 16103 1 . LYS 41 41 16103 1 . MET 42 42 16103 1 . GLU 43 43 16103 1 . THR 44 44 16103 1 . ALA 45 45 16103 1 . GLY 46 46 16103 1 . GLU 47 47 16103 1 . PHE 48 48 16103 1 . VAL 49 49 16103 1 . ASP 50 50 16103 1 . ASP 51 51 16103 1 . GLY 52 52 16103 1 . THR 53 53 16103 1 . GLU 54 54 16103 1 . THR 55 55 16103 1 . HIS 56 56 16103 1 . PHE 57 57 16103 1 . SER 58 58 16103 1 . VAL 59 59 16103 1 . GLY 60 60 16103 1 . ASN 61 61 16103 1 . HIS 62 62 16103 1 . ASP 63 63 16103 1 . CYS 64 64 16103 1 . TYR 65 65 16103 1 . ILE 66 66 16103 1 . LYS 67 67 16103 1 . ALA 68 68 16103 1 . VAL 69 69 16103 1 . SER 70 70 16103 1 . SER 71 71 16103 1 . GLY 72 72 16103 1 . LYS 73 73 16103 1 . ARG 74 74 16103 1 . LYS 75 75 16103 1 . GLU 76 76 16103 1 . GLY 77 77 16103 1 . ILE 78 78 16103 1 . ILE 79 79 16103 1 . HIS 80 80 16103 1 . THR 81 81 16103 1 . LEU 82 82 16103 1 . ILE 83 83 16103 1 . VAL 84 84 16103 1 . ASP 85 85 16103 1 . ASN 86 86 16103 1 . ARG 87 87 16103 1 . GLU 88 88 16103 1 . ILE 89 89 16103 1 . PRO 90 90 16103 1 . GLU 91 91 16103 1 . LEU 92 92 16103 1 . THR 93 93 16103 1 . GLN 94 94 16103 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 16103 _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 $FAIM-CTD . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 16103 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 16103 _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 $FAIM-CTD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX . . . . . . 16103 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16103 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '95% H2O/5% 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 FAIM-CTD '[U-99% 13C; U-99% 15N]' . . 1 $FAIM-CTD . . . 0.25 0.5 mM . . . . 16103 1 2 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 16103 1 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 16103 1 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16103 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16103 _Sample.ID 2 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 FAIM-CTD '[U-99% 13C; U-99% 15N]' . . 1 $FAIM-CTD . . 0.25 . . mM . . . . 16103 2 2 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 16103 2 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 16103 2 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16103 2 5 'Pf1 filamentous phage' 'natural abundance' . . . . . . 0.6% . . w/v . . . . 16103 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16103 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 FAIM-CTD '[U-99% 13C]' . . 1 $FAIM-CTD . . 1.8 . . mM . . . . 16103 3 2 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 16103 3 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 16103 3 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16103 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16103 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 FAIM-CTD '[U-10% 13C]' . . 1 $FAIM-CTD . . 0.5 . . mM . . . . 16103 4 2 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 16103 4 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 16103 4 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16103 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 16103 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '95% H2O/5% 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 FAIM-CTD '[U-99% 15N]' . . 1 $FAIM-CTD . . . 0.25 0.9 mM . . . . 16103 5 2 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 16103 5 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 16103 5 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16103 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 16103 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 FAIM-CTD 'natural abundance' . . 1 $FAIM-CTD . . 1.4 . . mM . . . . 16103 6 2 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 16103 6 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 16103 6 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16103 6 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 16103 _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 16103 1 pH 7.3 . pH 16103 1 pressure 1.0 . atm 16103 1 temperature 298 . K 16103 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16103 _Software.ID 1 _Software.Name NMRPipe _Software.Version '2.4 Rev 2006.095.11.35' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16103 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16103 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16103 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16103 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16103 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16103 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16103 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16103 3 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 16103 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16103 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 16103 _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 Varian INOVA . 500 . . . 16103 1 2 spectrometer_2 Bruker Avance . 900 . . . 16103 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 16103 _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 . . . . . . . . . . . . . . . . 16103 1 2 '3D HNCO' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16103 1 3 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16103 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16103 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16103 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16103 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16103 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16103 1 9 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16103 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16103 1 11 '3D 1H-15N TOCSY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16103 1 12 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16103 1 13 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16103 1 14 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16103 1 15 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16103 1 16 '2D 1H-1H NOESY' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16103 1 17 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16103 1 18 '2D CCH-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16103 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 16103 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 16103 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) not similar to the experimental sample tube' cylindrical parallel . . . . . . 16103 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16103 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 16103 _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' . . . 16103 1 4 '3D HN(CA)CO' . . . 16103 1 5 '3D HNCA' . . . 16103 1 6 '3D HN(CO)CA' . . . 16103 1 7 '3D HNCACB' . . . 16103 1 8 '3D CBCA(CO)NH' . . . 16103 1 9 '3D HNCO' . . . 16103 1 10 '3D 1H-15N NOESY' . . . 16103 1 11 '3D 1H-15N TOCSY' . . . 16103 1 12 '3D C(CO)NH' . . . 16103 1 13 '3D H(CCO)NH' . . . 16103 1 14 '2D 1H-13C HSQC' . . . 16103 1 15 '3D 1H-13C NOESY' . . . 16103 1 17 '3D HCCH-TOCSY' . . . 16103 1 18 '2D CCH-COSY' . . . 16103 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 9 9 SER H H 1 8.475 0.000 . 1 . . . . 94 S H . 16103 1 2 . 1 1 9 9 SER CA C 13 58.531 0.028 . 1 . . . . 94 S CA . 16103 1 3 . 1 1 9 9 SER N N 15 117.432 0.000 . 1 . . . . 94 S N . 16103 1 4 . 1 1 10 10 LYS H H 1 8.527 0.004 . 1 . . . . 95 K H . 16103 1 5 . 1 1 10 10 LYS C C 13 174.594 0.000 . 1 . . . . 95 K C . 16103 1 6 . 1 1 10 10 LYS CA C 13 56.603 0.030 . 1 . . . . 95 K CA . 16103 1 7 . 1 1 10 10 LYS N N 15 123.104 0.052 . 1 . . . . 95 K N . 16103 1 8 . 1 1 11 11 THR H H 1 8.245 0.190 . 1 . . . . 96 T H . 16103 1 9 . 1 1 11 11 THR C C 13 174.393 0.007 . 1 . . . . 96 T C . 16103 1 10 . 1 1 11 11 THR CA C 13 62.149 0.049 . 1 . . . . 96 T CA . 16103 1 11 . 1 1 11 11 THR CB C 13 69.183 0.000 . 1 . . . . 96 T CB . 16103 1 12 . 1 1 11 11 THR CG2 C 13 21.592 0.000 . 1 . . . . 96 T CG2 . 16103 1 13 . 1 1 11 11 THR N N 15 113.245 0.274 . 1 . . . . 96 T N . 16103 1 14 . 1 1 12 12 THR H H 1 7.769 0.013 . 1 . . . . 97 T H . 16103 1 15 . 1 1 12 12 THR HA H 1 5.583 0.013 . 1 . . . . 97 T HA . 16103 1 16 . 1 1 12 12 THR HB H 1 3.979 0.013 . 1 . . . . 97 T HB . 16103 1 17 . 1 1 12 12 THR HG21 H 1 1.069 0.009 . 1 . . . . 97 T HG2 . 16103 1 18 . 1 1 12 12 THR HG22 H 1 1.069 0.009 . 1 . . . . 97 T HG2 . 16103 1 19 . 1 1 12 12 THR HG23 H 1 1.069 0.009 . 1 . . . . 97 T HG2 . 16103 1 20 . 1 1 12 12 THR C C 13 174.726 0.114 . 1 . . . . 97 T C . 16103 1 21 . 1 1 12 12 THR CA C 13 59.602 0.324 . 1 . . . . 97 T CA . 16103 1 22 . 1 1 12 12 THR CB C 13 72.805 0.553 . 1 . . . . 97 T CB . 16103 1 23 . 1 1 12 12 THR CG2 C 13 21.698 0.234 . 1 . . . . 97 T CG2 . 16103 1 24 . 1 1 12 12 THR N N 15 113.440 0.187 . 1 . . . . 97 T N . 16103 1 25 . 1 1 13 13 SER H H 1 8.593 0.006 . 1 . . . . 98 S H . 16103 1 26 . 1 1 13 13 SER HA H 1 4.448 0.012 . 1 . . . . 98 S HA . 16103 1 27 . 1 1 13 13 SER HB2 H 1 3.075 0.011 . 2 . . . . 98 S HB2 . 16103 1 28 . 1 1 13 13 SER HB3 H 1 2.749 0.009 . 2 . . . . 98 S HB3 . 16103 1 29 . 1 1 13 13 SER C C 13 171.426 0.099 . 1 . . . . 98 S C . 16103 1 30 . 1 1 13 13 SER CA C 13 59.056 0.242 . 1 . . . . 98 S CA . 16103 1 31 . 1 1 13 13 SER CB C 13 67.839 0.581 . 1 . . . . 98 S CB . 16103 1 32 . 1 1 13 13 SER N N 15 119.042 0.137 . 1 . . . . 98 S N . 16103 1 33 . 1 1 14 14 THR H H 1 8.155 0.011 . 1 . . . . 99 T H . 16103 1 34 . 1 1 14 14 THR HA H 1 5.383 0.011 . 1 . . . . 99 T HA . 16103 1 35 . 1 1 14 14 THR HB H 1 3.664 0.009 . 1 . . . . 99 T HB . 16103 1 36 . 1 1 14 14 THR HG21 H 1 1.064 0.010 . 1 . . . . 99 T HG2 . 16103 1 37 . 1 1 14 14 THR HG22 H 1 1.064 0.010 . 1 . . . . 99 T HG2 . 16103 1 38 . 1 1 14 14 THR HG23 H 1 1.064 0.010 . 1 . . . . 99 T HG2 . 16103 1 39 . 1 1 14 14 THR C C 13 171.565 0.023 . 1 . . . . 99 T C . 16103 1 40 . 1 1 14 14 THR CA C 13 61.291 0.092 . 1 . . . . 99 T CA . 16103 1 41 . 1 1 14 14 THR CB C 13 71.654 0.354 . 1 . . . . 99 T CB . 16103 1 42 . 1 1 14 14 THR CG2 C 13 21.450 0.216 . 1 . . . . 99 T CG2 . 16103 1 43 . 1 1 14 14 THR N N 15 118.204 0.043 . 1 . . . . 99 T N . 16103 1 44 . 1 1 15 15 TRP H H 1 9.637 0.007 . 1 . . . . 100 W H . 16103 1 45 . 1 1 15 15 TRP HA H 1 4.807 0.008 . 1 . . . . 100 W HA . 16103 1 46 . 1 1 15 15 TRP HB2 H 1 2.895 0.011 . 2 . . . . 100 W HB . 16103 1 47 . 1 1 15 15 TRP HB3 H 1 2.895 0.011 . 2 . . . . 100 W HB . 16103 1 48 . 1 1 15 15 TRP HD1 H 1 7.087 0.013 . 1 . . . . 100 W HD1 . 16103 1 49 . 1 1 15 15 TRP HE1 H 1 10.364 0.006 . 1 . . . . 100 W HE1 . 16103 1 50 . 1 1 15 15 TRP HE3 H 1 7.504 0.008 . 1 . . . . 100 W HE3 . 16103 1 51 . 1 1 15 15 TRP HH2 H 1 6.678 0.015 . 1 . . . . 100 W HH2 . 16103 1 52 . 1 1 15 15 TRP HZ2 H 1 7.169 0.010 . 1 . . . . 100 W HZ2 . 16103 1 53 . 1 1 15 15 TRP HZ3 H 1 6.713 0.015 . 1 . . . . 100 W HZ3 . 16103 1 54 . 1 1 15 15 TRP C C 13 174.399 0.024 . 1 . . . . 100 W C . 16103 1 55 . 1 1 15 15 TRP CA C 13 58.302 0.127 . 1 . . . . 100 W CA . 16103 1 56 . 1 1 15 15 TRP CB C 13 34.810 0.132 . 1 . . . . 100 W CB . 16103 1 57 . 1 1 15 15 TRP CD1 C 13 128.518 0.056 . 1 . . . . 100 W CD1 . 16103 1 58 . 1 1 15 15 TRP CE3 C 13 121.706 0.000 . 1 . . . . 100 W CE3 . 16103 1 59 . 1 1 15 15 TRP CG C 13 112.661 0.093 . 1 . . . . 100 W CG . 16103 1 60 . 1 1 15 15 TRP CH2 C 13 122.716 0.041 . 1 . . . . 100 W CH2 . 16103 1 61 . 1 1 15 15 TRP CZ2 C 13 113.020 0.125 . 1 . . . . 100 W CZ2 . 16103 1 62 . 1 1 15 15 TRP CZ3 C 13 121.041 0.052 . 1 . . . . 100 W CZ3 . 16103 1 63 . 1 1 15 15 TRP N N 15 125.132 0.053 . 1 . . . . 100 W N . 16103 1 64 . 1 1 15 15 TRP NE1 N 15 129.807 0.058 . 1 . . . . 100 W NE1 . 16103 1 65 . 1 1 16 16 VAL H H 1 8.863 0.006 . 1 . . . . 101 V H . 16103 1 66 . 1 1 16 16 VAL HA H 1 5.267 0.010 . 1 . . . . 101 V HA . 16103 1 67 . 1 1 16 16 VAL HB H 1 1.990 0.014 . 1 . . . . 101 V HB . 16103 1 68 . 1 1 16 16 VAL HG11 H 1 0.925 0.009 . 2 . . . . 101 V HG1 . 16103 1 69 . 1 1 16 16 VAL HG12 H 1 0.925 0.009 . 2 . . . . 101 V HG1 . 16103 1 70 . 1 1 16 16 VAL HG13 H 1 0.925 0.009 . 2 . . . . 101 V HG1 . 16103 1 71 . 1 1 16 16 VAL HG21 H 1 0.893 0.000 . 2 . . . . 101 V HG2 . 16103 1 72 . 1 1 16 16 VAL HG22 H 1 0.893 0.000 . 2 . . . . 101 V HG2 . 16103 1 73 . 1 1 16 16 VAL HG23 H 1 0.893 0.000 . 2 . . . . 101 V HG2 . 16103 1 74 . 1 1 16 16 VAL C C 13 174.955 0.021 . 1 . . . . 101 V C . 16103 1 75 . 1 1 16 16 VAL CA C 13 60.653 0.092 . 1 . . . . 101 V CA . 16103 1 76 . 1 1 16 16 VAL CB C 13 34.284 0.218 . 1 . . . . 101 V CB . 16103 1 77 . 1 1 16 16 VAL CG1 C 13 21.405 0.157 . 2 . . . . 101 V CG1 . 16103 1 78 . 1 1 16 16 VAL CG2 C 13 20.766 0.000 . 2 . . . . 101 V CG2 . 16103 1 79 . 1 1 16 16 VAL N N 15 119.527 0.039 . 1 . . . . 101 V N . 16103 1 80 . 1 1 17 17 LEU H H 1 8.961 0.005 . 1 . . . . 102 L H . 16103 1 81 . 1 1 17 17 LEU HA H 1 4.729 0.008 . 1 . . . . 102 L HA . 16103 1 82 . 1 1 17 17 LEU HB2 H 1 1.825 0.013 . 2 . . . . 102 L HB2 . 16103 1 83 . 1 1 17 17 LEU HB3 H 1 1.726 0.018 . 2 . . . . 102 L HB3 . 16103 1 84 . 1 1 17 17 LEU HD11 H 1 0.761 0.008 . 1 . . . . 102 L HD1 . 16103 1 85 . 1 1 17 17 LEU HD12 H 1 0.761 0.008 . 1 . . . . 102 L HD1 . 16103 1 86 . 1 1 17 17 LEU HD13 H 1 0.761 0.008 . 1 . . . . 102 L HD1 . 16103 1 87 . 1 1 17 17 LEU HD21 H 1 0.812 0.009 . 1 . . . . 102 L HD2 . 16103 1 88 . 1 1 17 17 LEU HD22 H 1 0.812 0.009 . 1 . . . . 102 L HD2 . 16103 1 89 . 1 1 17 17 LEU HD23 H 1 0.812 0.009 . 1 . . . . 102 L HD2 . 16103 1 90 . 1 1 17 17 LEU HG H 1 1.513 0.009 . 1 . . . . 102 L HG . 16103 1 91 . 1 1 17 17 LEU C C 13 173.559 0.025 . 1 . . . . 102 L C . 16103 1 92 . 1 1 17 17 LEU CA C 13 55.144 0.128 . 1 . . . . 102 L CA . 16103 1 93 . 1 1 17 17 LEU CB C 13 42.948 0.166 . 1 . . . . 102 L CB . 16103 1 94 . 1 1 17 17 LEU CD1 C 13 26.343 0.575 . 1 . . . . 102 L CD1 . 16103 1 95 . 1 1 17 17 LEU CD2 C 13 27.611 0.063 . 1 . . . . 102 L CD2 . 16103 1 96 . 1 1 17 17 LEU CG C 13 27.778 0.311 . 1 . . . . 102 L CG . 16103 1 97 . 1 1 17 17 LEU N N 15 124.280 0.098 . 1 . . . . 102 L N . 16103 1 98 . 1 1 18 18 ARG H H 1 8.305 0.005 . 1 . . . . 103 R H . 16103 1 99 . 1 1 18 18 ARG HA H 1 5.139 0.007 . 1 . . . . 103 R HA . 16103 1 100 . 1 1 18 18 ARG HB2 H 1 1.632 0.009 . 2 . . . . 103 R HB2 . 16103 1 101 . 1 1 18 18 ARG HB3 H 1 1.632 0.009 . 2 . . . . 103 R HB3 . 16103 1 102 . 1 1 18 18 ARG HD2 H 1 3.073 0.009 . 2 . . . . 103 R HD2 . 16103 1 103 . 1 1 18 18 ARG HD3 H 1 3.010 0.008 . 2 . . . . 103 R HD3 . 16103 1 104 . 1 1 18 18 ARG HG2 H 1 1.445 0.007 . 2 . . . . 103 R HG2 . 16103 1 105 . 1 1 18 18 ARG HG3 H 1 1.351 0.008 . 2 . . . . 103 R HG3 . 16103 1 106 . 1 1 18 18 ARG C C 13 175.347 0.021 . 1 . . . . 103 R C . 16103 1 107 . 1 1 18 18 ARG CA C 13 54.793 0.111 . 1 . . . . 103 R CA . 16103 1 108 . 1 1 18 18 ARG CB C 13 31.347 0.156 . 1 . . . . 103 R CB . 16103 1 109 . 1 1 18 18 ARG CD C 13 42.960 0.122 . 1 . . . . 103 R CD . 16103 1 110 . 1 1 18 18 ARG CG C 13 26.994 0.096 . 1 . . . . 103 R CG . 16103 1 111 . 1 1 18 18 ARG N N 15 122.020 0.050 . 1 . . . . 103 R N . 16103 1 112 . 1 1 19 19 LEU H H 1 8.676 0.009 . 1 . . . . 104 L H . 16103 1 113 . 1 1 19 19 LEU HA H 1 4.482 0.012 . 1 . . . . 104 L HA . 16103 1 114 . 1 1 19 19 LEU HB2 H 1 1.259 0.014 . 2 . . . . 104 L HB2 . 16103 1 115 . 1 1 19 19 LEU HB3 H 1 1.181 0.013 . 2 . . . . 104 L HB3 . 16103 1 116 . 1 1 19 19 LEU HD11 H 1 0.282 0.012 . 1 . . . . 104 L HD1 . 16103 1 117 . 1 1 19 19 LEU HD12 H 1 0.282 0.012 . 1 . . . . 104 L HD1 . 16103 1 118 . 1 1 19 19 LEU HD13 H 1 0.282 0.012 . 1 . . . . 104 L HD1 . 16103 1 119 . 1 1 19 19 LEU HD21 H 1 0.361 0.009 . 1 . . . . 104 L HD2 . 16103 1 120 . 1 1 19 19 LEU HD22 H 1 0.361 0.009 . 1 . . . . 104 L HD2 . 16103 1 121 . 1 1 19 19 LEU HD23 H 1 0.361 0.009 . 1 . . . . 104 L HD2 . 16103 1 122 . 1 1 19 19 LEU HG H 1 1.041 0.012 . 1 . . . . 104 L HG . 16103 1 123 . 1 1 19 19 LEU C C 13 175.957 0.013 . 1 . . . . 104 L C . 16103 1 124 . 1 1 19 19 LEU CA C 13 53.581 0.197 . 1 . . . . 104 L CA . 16103 1 125 . 1 1 19 19 LEU CB C 13 45.697 0.220 . 1 . . . . 104 L CB . 16103 1 126 . 1 1 19 19 LEU CD1 C 13 24.162 0.241 . 1 . . . . 104 L CD1 . 16103 1 127 . 1 1 19 19 LEU CD2 C 13 23.763 0.198 . 1 . . . . 104 L CD2 . 16103 1 128 . 1 1 19 19 LEU CG C 13 26.353 0.137 . 1 . . . . 104 L CG . 16103 1 129 . 1 1 19 19 LEU N N 15 126.378 0.063 . 1 . . . . 104 L N . 16103 1 130 . 1 1 20 20 ASP H H 1 9.390 0.004 . 1 . . . . 105 D H . 16103 1 131 . 1 1 20 20 ASP HA H 1 4.287 0.007 . 1 . . . . 105 D HA . 16103 1 132 . 1 1 20 20 ASP HB2 H 1 2.953 0.009 . 2 . . . . 105 D HB2 . 16103 1 133 . 1 1 20 20 ASP HB3 H 1 2.827 0.011 . 2 . . . . 105 D HB3 . 16103 1 134 . 1 1 20 20 ASP C C 13 175.947 0.027 . 1 . . . . 105 D C . 16103 1 135 . 1 1 20 20 ASP CA C 13 55.263 0.131 . 1 . . . . 105 D CA . 16103 1 136 . 1 1 20 20 ASP CB C 13 39.239 0.155 . 1 . . . . 105 D CB . 16103 1 137 . 1 1 20 20 ASP N N 15 125.208 0.071 . 1 . . . . 105 D N . 16103 1 138 . 1 1 21 21 GLY H H 1 8.563 0.014 . 1 . . . . 106 G H . 16103 1 139 . 1 1 21 21 GLY HA2 H 1 4.126 0.010 . 2 . . . . 106 G HA2 . 16103 1 140 . 1 1 21 21 GLY HA3 H 1 3.509 0.009 . 2 . . . . 106 G HA3 . 16103 1 141 . 1 1 21 21 GLY C C 13 173.164 0.005 . 1 . . . . 106 G C . 16103 1 142 . 1 1 21 21 GLY CA C 13 45.499 0.218 . 1 . . . . 106 G CA . 16103 1 143 . 1 1 21 21 GLY N N 15 103.331 0.114 . 1 . . . . 106 G N . 16103 1 144 . 1 1 22 22 GLU H H 1 7.713 0.004 . 1 . . . . 107 E H . 16103 1 145 . 1 1 22 22 GLU HA H 1 4.634 0.010 . 1 . . . . 107 E HA . 16103 1 146 . 1 1 22 22 GLU HB2 H 1 1.841 0.007 . 2 . . . . 107 E HB2 . 16103 1 147 . 1 1 22 22 GLU HB3 H 1 1.841 0.007 . 2 . . . . 107 E HB3 . 16103 1 148 . 1 1 22 22 GLU HG2 H 1 2.248 0.004 . 2 . . . . 107 E HG2 . 16103 1 149 . 1 1 22 22 GLU HG3 H 1 2.248 0.004 . 2 . . . . 107 E HG3 . 16103 1 150 . 1 1 22 22 GLU C C 13 174.800 0.027 . 1 . . . . 107 E C . 16103 1 151 . 1 1 22 22 GLU CA C 13 54.329 0.023 . 1 . . . . 107 E CA . 16103 1 152 . 1 1 22 22 GLU CB C 13 32.832 0.000 . 1 . . . . 107 E CB . 16103 1 153 . 1 1 22 22 GLU CG C 13 35.631 0.151 . 1 . . . . 107 E CG . 16103 1 154 . 1 1 22 22 GLU N N 15 119.470 0.048 . 1 . . . . 107 E N . 16103 1 155 . 1 1 23 23 ASP H H 1 8.632 0.008 . 1 . . . . 108 D H . 16103 1 156 . 1 1 23 23 ASP HA H 1 4.872 0.006 . 1 . . . . 108 D HA . 16103 1 157 . 1 1 23 23 ASP HB2 H 1 2.537 0.008 . 2 . . . . 108 D HB . 16103 1 158 . 1 1 23 23 ASP HB3 H 1 2.537 0.008 . 2 . . . . 108 D HB . 16103 1 159 . 1 1 23 23 ASP C C 13 175.533 0.027 . 1 . . . . 108 D C . 16103 1 160 . 1 1 23 23 ASP CA C 13 55.180 0.165 . 1 . . . . 108 D CA . 16103 1 161 . 1 1 23 23 ASP CB C 13 41.504 0.281 . 1 . . . . 108 D CB . 16103 1 162 . 1 1 23 23 ASP N N 15 122.815 0.039 . 1 . . . . 108 D N . 16103 1 163 . 1 1 24 24 LEU H H 1 9.248 0.006 . 1 . . . . 109 L H . 16103 1 164 . 1 1 24 24 LEU HA H 1 4.836 0.010 . 1 . . . . 109 L HA . 16103 1 165 . 1 1 24 24 LEU HB2 H 1 1.553 0.012 . 2 . . . . 109 L HB2 . 16103 1 166 . 1 1 24 24 LEU HB3 H 1 1.507 0.002 . 2 . . . . 109 L HB3 . 16103 1 167 . 1 1 24 24 LEU HD11 H 1 0.841 0.007 . 1 . . . . 109 L HD1 . 16103 1 168 . 1 1 24 24 LEU HD12 H 1 0.841 0.007 . 1 . . . . 109 L HD1 . 16103 1 169 . 1 1 24 24 LEU HD13 H 1 0.841 0.007 . 1 . . . . 109 L HD1 . 16103 1 170 . 1 1 24 24 LEU HD21 H 1 0.774 0.020 . 1 . . . . 109 L HD2 . 16103 1 171 . 1 1 24 24 LEU HD22 H 1 0.774 0.020 . 1 . . . . 109 L HD2 . 16103 1 172 . 1 1 24 24 LEU HD23 H 1 0.774 0.020 . 1 . . . . 109 L HD2 . 16103 1 173 . 1 1 24 24 LEU HG H 1 1.028 0.012 . 1 . . . . 109 L HG . 16103 1 174 . 1 1 24 24 LEU C C 13 174.322 0.022 . 1 . . . . 109 L C . 16103 1 175 . 1 1 24 24 LEU CA C 13 54.473 0.185 . 1 . . . . 109 L CA . 16103 1 176 . 1 1 24 24 LEU CB C 13 44.718 0.175 . 1 . . . . 109 L CB . 16103 1 177 . 1 1 24 24 LEU CD1 C 13 25.314 0.309 . 1 . . . . 109 L CD1 . 16103 1 178 . 1 1 24 24 LEU CD2 C 13 25.115 0.308 . 1 . . . . 109 L CD2 . 16103 1 179 . 1 1 24 24 LEU CG C 13 27.514 0.300 . 1 . . . . 109 L CG . 16103 1 180 . 1 1 24 24 LEU N N 15 125.550 0.059 . 1 . . . . 109 L N . 16103 1 181 . 1 1 25 25 ARG H H 1 8.503 0.005 . 1 . . . . 110 R H . 16103 1 182 . 1 1 25 25 ARG HA H 1 5.228 0.009 . 1 . . . . 110 R HA . 16103 1 183 . 1 1 25 25 ARG HB2 H 1 1.914 0.008 . 2 . . . . 110 R HB2 . 16103 1 184 . 1 1 25 25 ARG HB3 H 1 1.759 0.005 . 2 . . . . 110 R HB3 . 16103 1 185 . 1 1 25 25 ARG HD2 H 1 3.160 0.002 . 2 . . . . 110 R HD2 . 16103 1 186 . 1 1 25 25 ARG HD3 H 1 3.128 0.000 . 2 . . . . 110 R HD3 . 16103 1 187 . 1 1 25 25 ARG HG2 H 1 1.474 0.006 . 2 . . . . 110 R HG2 . 16103 1 188 . 1 1 25 25 ARG HG3 H 1 1.365 0.006 . 2 . . . . 110 R HG3 . 16103 1 189 . 1 1 25 25 ARG C C 13 175.174 0.023 . 1 . . . . 110 R C . 16103 1 190 . 1 1 25 25 ARG CA C 13 54.745 0.195 . 1 . . . . 110 R CA . 16103 1 191 . 1 1 25 25 ARG CB C 13 31.701 0.214 . 1 . . . . 110 R CB . 16103 1 192 . 1 1 25 25 ARG CD C 13 43.028 0.089 . 1 . . . . 110 R CD . 16103 1 193 . 1 1 25 25 ARG CG C 13 28.219 0.089 . 1 . . . . 110 R CG . 16103 1 194 . 1 1 25 25 ARG N N 15 125.424 0.097 . 1 . . . . 110 R N . 16103 1 195 . 1 1 26 26 VAL H H 1 9.692 0.004 . 1 . . . . 111 V H . 16103 1 196 . 1 1 26 26 VAL HA H 1 5.091 0.008 . 1 . . . . 111 V HA . 16103 1 197 . 1 1 26 26 VAL HB H 1 2.300 0.010 . 1 . . . . 111 V HB . 16103 1 198 . 1 1 26 26 VAL HG11 H 1 0.943 0.016 . 2 . . . . 111 V HG1 . 16103 1 199 . 1 1 26 26 VAL HG12 H 1 0.943 0.016 . 2 . . . . 111 V HG1 . 16103 1 200 . 1 1 26 26 VAL HG13 H 1 0.943 0.016 . 2 . . . . 111 V HG1 . 16103 1 201 . 1 1 26 26 VAL HG21 H 1 0.881 0.011 . 2 . . . . 111 V HG2 . 16103 1 202 . 1 1 26 26 VAL HG22 H 1 0.881 0.011 . 2 . . . . 111 V HG2 . 16103 1 203 . 1 1 26 26 VAL HG23 H 1 0.881 0.011 . 2 . . . . 111 V HG2 . 16103 1 204 . 1 1 26 26 VAL C C 13 174.446 0.010 . 1 . . . . 111 V C . 16103 1 205 . 1 1 26 26 VAL CA C 13 61.055 0.104 . 1 . . . . 111 V CA . 16103 1 206 . 1 1 26 26 VAL CB C 13 33.780 0.162 . 1 . . . . 111 V CB . 16103 1 207 . 1 1 26 26 VAL CG1 C 13 21.147 0.090 . 2 . . . . 111 V CG1 . 16103 1 208 . 1 1 26 26 VAL CG2 C 13 21.242 0.049 . 2 . . . . 111 V CG2 . 16103 1 209 . 1 1 26 26 VAL N N 15 130.649 0.084 . 1 . . . . 111 V N . 16103 1 210 . 1 1 27 27 VAL H H 1 9.401 0.005 . 1 . . . . 112 V H . 16103 1 211 . 1 1 27 27 VAL HA H 1 5.188 0.010 . 1 . . . . 112 V HA . 16103 1 212 . 1 1 27 27 VAL HB H 1 1.971 0.008 . 1 . . . . 112 V HB . 16103 1 213 . 1 1 27 27 VAL HG11 H 1 0.834 0.009 . 1 . . . . 112 V HG1 . 16103 1 214 . 1 1 27 27 VAL HG12 H 1 0.834 0.009 . 1 . . . . 112 V HG1 . 16103 1 215 . 1 1 27 27 VAL HG13 H 1 0.834 0.009 . 1 . . . . 112 V HG1 . 16103 1 216 . 1 1 27 27 VAL HG21 H 1 0.931 0.010 . 1 . . . . 112 V HG2 . 16103 1 217 . 1 1 27 27 VAL HG22 H 1 0.931 0.010 . 1 . . . . 112 V HG2 . 16103 1 218 . 1 1 27 27 VAL HG23 H 1 0.931 0.010 . 1 . . . . 112 V HG2 . 16103 1 219 . 1 1 27 27 VAL C C 13 174.214 0.032 . 1 . . . . 112 V C . 16103 1 220 . 1 1 27 27 VAL CA C 13 60.722 0.087 . 1 . . . . 112 V CA . 16103 1 221 . 1 1 27 27 VAL CB C 13 36.082 0.212 . 1 . . . . 112 V CB . 16103 1 222 . 1 1 27 27 VAL CG1 C 13 21.215 0.000 . 1 . . . . 112 V CG1 . 16103 1 223 . 1 1 27 27 VAL CG2 C 13 20.549 0.078 . 1 . . . . 112 V CG2 . 16103 1 224 . 1 1 27 27 VAL N N 15 127.416 0.092 . 1 . . . . 112 V N . 16103 1 225 . 1 1 28 28 LEU H H 1 9.265 0.010 . 1 . . . . 113 L H . 16103 1 226 . 1 1 28 28 LEU HA H 1 5.337 0.010 . 1 . . . . 113 L HA . 16103 1 227 . 1 1 28 28 LEU HB2 H 1 1.913 0.014 . 2 . . . . 113 L HB2 . 16103 1 228 . 1 1 28 28 LEU HB3 H 1 1.491 0.008 . 2 . . . . 113 L HB3 . 16103 1 229 . 1 1 28 28 LEU HD11 H 1 0.802 0.011 . 1 . . . . 113 L HD1 . 16103 1 230 . 1 1 28 28 LEU HD12 H 1 0.802 0.011 . 1 . . . . 113 L HD1 . 16103 1 231 . 1 1 28 28 LEU HD13 H 1 0.802 0.011 . 1 . . . . 113 L HD1 . 16103 1 232 . 1 1 28 28 LEU HD21 H 1 0.567 0.009 . 1 . . . . 113 L HD2 . 16103 1 233 . 1 1 28 28 LEU HD22 H 1 0.567 0.009 . 1 . . . . 113 L HD2 . 16103 1 234 . 1 1 28 28 LEU HD23 H 1 0.567 0.009 . 1 . . . . 113 L HD2 . 16103 1 235 . 1 1 28 28 LEU HG H 1 1.025 0.012 . 1 . . . . 113 L HG . 16103 1 236 . 1 1 28 28 LEU C C 13 175.915 0.027 . 1 . . . . 113 L C . 16103 1 237 . 1 1 28 28 LEU CA C 13 52.599 0.205 . 1 . . . . 113 L CA . 16103 1 238 . 1 1 28 28 LEU CB C 13 47.495 0.188 . 1 . . . . 113 L CB . 16103 1 239 . 1 1 28 28 LEU CD1 C 13 22.897 0.223 . 1 . . . . 113 L CD1 . 16103 1 240 . 1 1 28 28 LEU CD2 C 13 27.381 0.252 . 1 . . . . 113 L CD2 . 16103 1 241 . 1 1 28 28 LEU CG C 13 27.257 0.256 . 1 . . . . 113 L CG . 16103 1 242 . 1 1 28 28 LEU N N 15 127.527 0.081 . 1 . . . . 113 L N . 16103 1 243 . 1 1 29 29 GLU H H 1 8.968 0.007 . 1 . . . . 114 E H . 16103 1 244 . 1 1 29 29 GLU HA H 1 4.701 0.010 . 1 . . . . 114 E HA . 16103 1 245 . 1 1 29 29 GLU HB2 H 1 2.376 0.009 . 2 . . . . 114 E HB2 . 16103 1 246 . 1 1 29 29 GLU HB3 H 1 2.183 0.008 . 2 . . . . 114 E HB3 . 16103 1 247 . 1 1 29 29 GLU HG2 H 1 2.349 0.005 . 2 . . . . 114 E HG2 . 16103 1 248 . 1 1 29 29 GLU HG3 H 1 2.217 0.007 . 2 . . . . 114 E HG3 . 16103 1 249 . 1 1 29 29 GLU C C 13 176.715 0.010 . 1 . . . . 114 E C . 16103 1 250 . 1 1 29 29 GLU CA C 13 55.342 0.143 . 1 . . . . 114 E CA . 16103 1 251 . 1 1 29 29 GLU CB C 13 30.005 0.155 . 1 . . . . 114 E CB . 16103 1 252 . 1 1 29 29 GLU CG C 13 36.840 0.075 . 1 . . . . 114 E CG . 16103 1 253 . 1 1 29 29 GLU N N 15 127.374 0.064 . 1 . . . . 114 E N . 16103 1 254 . 1 1 30 30 LYS H H 1 8.243 0.013 . 1 . . . . 115 K H . 16103 1 255 . 1 1 30 30 LYS HA H 1 3.711 0.007 . 1 . . . . 115 K HA . 16103 1 256 . 1 1 30 30 LYS HB2 H 1 1.832 0.007 . 2 . . . . 115 K HB2 . 16103 1 257 . 1 1 30 30 LYS HB3 H 1 1.673 0.005 . 2 . . . . 115 K HB3 . 16103 1 258 . 1 1 30 30 LYS HD2 H 1 1.626 0.007 . 2 . . . . 115 K HD2 . 16103 1 259 . 1 1 30 30 LYS HD3 H 1 1.564 0.007 . 2 . . . . 115 K HD3 . 16103 1 260 . 1 1 30 30 LYS HE2 H 1 2.774 0.006 . 2 . . . . 115 K HE2 . 16103 1 261 . 1 1 30 30 LYS HE3 H 1 2.744 0.007 . 2 . . . . 115 K HE3 . 16103 1 262 . 1 1 30 30 LYS HG2 H 1 1.184 0.006 . 2 . . . . 115 K HG2 . 16103 1 263 . 1 1 30 30 LYS HG3 H 1 0.904 0.004 . 2 . . . . 115 K HG3 . 16103 1 264 . 1 1 30 30 LYS C C 13 177.137 0.009 . 1 . . . . 115 K C . 16103 1 265 . 1 1 30 30 LYS CA C 13 60.118 0.130 . 1 . . . . 115 K CA . 16103 1 266 . 1 1 30 30 LYS CB C 13 32.656 0.206 . 1 . . . . 115 K CB . 16103 1 267 . 1 1 30 30 LYS CD C 13 29.227 0.064 . 1 . . . . 115 K CD . 16103 1 268 . 1 1 30 30 LYS CE C 13 42.063 0.178 . 1 . . . . 115 K CE . 16103 1 269 . 1 1 30 30 LYS CG C 13 26.820 0.092 . 1 . . . . 115 K CG . 16103 1 270 . 1 1 30 30 LYS N N 15 124.225 0.091 . 1 . . . . 115 K N . 16103 1 271 . 1 1 31 31 ASP H H 1 9.200 0.007 . 1 . . . . 116 D H . 16103 1 272 . 1 1 31 31 ASP HA H 1 4.444 0.009 . 1 . . . . 116 D HA . 16103 1 273 . 1 1 31 31 ASP HB2 H 1 2.730 0.005 . 2 . . . . 116 D HB2 . 16103 1 274 . 1 1 31 31 ASP HB3 H 1 2.730 0.005 . 2 . . . . 116 D HB3 . 16103 1 275 . 1 1 31 31 ASP C C 13 177.774 0.031 . 1 . . . . 116 D C . 16103 1 276 . 1 1 31 31 ASP CA C 13 56.703 0.124 . 1 . . . . 116 D CA . 16103 1 277 . 1 1 31 31 ASP CB C 13 40.236 0.229 . 1 . . . . 116 D CB . 16103 1 278 . 1 1 31 31 ASP N N 15 115.955 0.072 . 1 . . . . 116 D N . 16103 1 279 . 1 1 32 32 THR H H 1 7.352 0.009 . 1 . . . . 117 T H . 16103 1 280 . 1 1 32 32 THR HA H 1 4.266 0.007 . 1 . . . . 117 T HA . 16103 1 281 . 1 1 32 32 THR HB H 1 4.286 0.010 . 1 . . . . 117 T HB . 16103 1 282 . 1 1 32 32 THR HG21 H 1 1.176 0.008 . 1 . . . . 117 T HG2 . 16103 1 283 . 1 1 32 32 THR HG22 H 1 1.176 0.008 . 1 . . . . 117 T HG2 . 16103 1 284 . 1 1 32 32 THR HG23 H 1 1.176 0.008 . 1 . . . . 117 T HG2 . 16103 1 285 . 1 1 32 32 THR C C 13 175.320 0.034 . 1 . . . . 117 T C . 16103 1 286 . 1 1 32 32 THR CA C 13 61.171 0.092 . 1 . . . . 117 T CA . 16103 1 287 . 1 1 32 32 THR CB C 13 70.221 0.041 . 1 . . . . 117 T CB . 16103 1 288 . 1 1 32 32 THR CG2 C 13 22.039 0.047 . 1 . . . . 117 T CG2 . 16103 1 289 . 1 1 32 32 THR N N 15 106.440 0.093 . 1 . . . . 117 T N . 16103 1 290 . 1 1 33 33 MET H H 1 8.216 0.007 . 1 . . . . 118 M H . 16103 1 291 . 1 1 33 33 MET HA H 1 4.184 0.011 . 1 . . . . 118 M HA . 16103 1 292 . 1 1 33 33 MET HB2 H 1 2.279 0.028 . 2 . . . . 118 M HB2 . 16103 1 293 . 1 1 33 33 MET HB3 H 1 2.219 0.004 . 2 . . . . 118 M HB3 . 16103 1 294 . 1 1 33 33 MET HE1 H 1 1.880 0.007 . 1 . . . . 118 M HE . 16103 1 295 . 1 1 33 33 MET HE2 H 1 1.880 0.007 . 1 . . . . 118 M HE . 16103 1 296 . 1 1 33 33 MET HE3 H 1 1.880 0.007 . 1 . . . . 118 M HE . 16103 1 297 . 1 1 33 33 MET HG2 H 1 2.719 0.008 . 2 . . . . 118 M HG2 . 16103 1 298 . 1 1 33 33 MET HG3 H 1 2.382 0.011 . 2 . . . . 118 M HG3 . 16103 1 299 . 1 1 33 33 MET C C 13 174.952 0.030 . 1 . . . . 118 M C . 16103 1 300 . 1 1 33 33 MET CA C 13 55.195 0.118 . 1 . . . . 118 M CA . 16103 1 301 . 1 1 33 33 MET CB C 13 25.900 0.202 . 1 . . . . 118 M CB . 16103 1 302 . 1 1 33 33 MET CE C 13 15.712 0.110 . 1 . . . . 118 M CE . 16103 1 303 . 1 1 33 33 MET CG C 13 32.359 0.297 . 1 . . . . 118 M CG . 16103 1 304 . 1 1 33 33 MET N N 15 115.956 0.048 . 1 . . . . 118 M N . 16103 1 305 . 1 1 34 34 ASP H H 1 7.509 0.008 . 1 . . . . 119 D H . 16103 1 306 . 1 1 34 34 ASP HA H 1 4.486 0.007 . 1 . . . . 119 D HA . 16103 1 307 . 1 1 34 34 ASP HB2 H 1 2.528 0.009 . 2 . . . . 119 D HB2 . 16103 1 308 . 1 1 34 34 ASP HB3 H 1 1.961 0.010 . 2 . . . . 119 D HB3 . 16103 1 309 . 1 1 34 34 ASP C C 13 174.375 0.026 . 1 . . . . 119 D C . 16103 1 310 . 1 1 34 34 ASP CA C 13 54.745 0.101 . 1 . . . . 119 D CA . 16103 1 311 . 1 1 34 34 ASP CB C 13 42.865 0.222 . 1 . . . . 119 D CB . 16103 1 312 . 1 1 34 34 ASP N N 15 118.500 0.074 . 1 . . . . 119 D N . 16103 1 313 . 1 1 35 35 VAL H H 1 8.473 0.007 . 1 . . . . 120 V H . 16103 1 314 . 1 1 35 35 VAL HA H 1 4.709 0.011 . 1 . . . . 120 V HA . 16103 1 315 . 1 1 35 35 VAL HB H 1 1.031 0.010 . 1 . . . . 120 V HB . 16103 1 316 . 1 1 35 35 VAL HG11 H 1 -0.166 0.008 . 1 . . . . 120 V HG1 . 16103 1 317 . 1 1 35 35 VAL HG12 H 1 -0.166 0.008 . 1 . . . . 120 V HG1 . 16103 1 318 . 1 1 35 35 VAL HG13 H 1 -0.166 0.008 . 1 . . . . 120 V HG1 . 16103 1 319 . 1 1 35 35 VAL HG21 H 1 0.555 0.009 . 1 . . . . 120 V HG2 . 16103 1 320 . 1 1 35 35 VAL HG22 H 1 0.555 0.009 . 1 . . . . 120 V HG2 . 16103 1 321 . 1 1 35 35 VAL HG23 H 1 0.555 0.009 . 1 . . . . 120 V HG2 . 16103 1 322 . 1 1 35 35 VAL C C 13 173.900 0.017 . 1 . . . . 120 V C . 16103 1 323 . 1 1 35 35 VAL CA C 13 60.736 0.099 . 1 . . . . 120 V CA . 16103 1 324 . 1 1 35 35 VAL CB C 13 34.662 0.157 . 1 . . . . 120 V CB . 16103 1 325 . 1 1 35 35 VAL CG1 C 13 22.095 0.235 . 1 . . . . 120 V CG1 . 16103 1 326 . 1 1 35 35 VAL CG2 C 13 20.560 0.206 . 1 . . . . 120 V CG2 . 16103 1 327 . 1 1 35 35 VAL N N 15 121.116 0.076 . 1 . . . . 120 V N . 16103 1 328 . 1 1 36 36 TRP H H 1 9.404 0.007 . 1 . . . . 121 W H . 16103 1 329 . 1 1 36 36 TRP HA H 1 5.174 0.011 . 1 . . . . 121 W HA . 16103 1 330 . 1 1 36 36 TRP HB2 H 1 3.032 0.011 . 2 . . . . 121 W HB2 . 16103 1 331 . 1 1 36 36 TRP HB3 H 1 2.784 0.006 . 2 . . . . 121 W HB3 . 16103 1 332 . 1 1 36 36 TRP HD1 H 1 6.841 0.008 . 1 . . . . 121 W HD1 . 16103 1 333 . 1 1 36 36 TRP HE1 H 1 10.439 0.002 . 1 . . . . 121 W HE1 . 16103 1 334 . 1 1 36 36 TRP HE3 H 1 7.163 0.012 . 1 . . . . 121 W HE3 . 16103 1 335 . 1 1 36 36 TRP HH2 H 1 7.204 0.011 . 1 . . . . 121 W HH2 . 16103 1 336 . 1 1 36 36 TRP HZ2 H 1 7.467 0.010 . 1 . . . . 121 W HZ2 . 16103 1 337 . 1 1 36 36 TRP HZ3 H 1 6.994 0.010 . 1 . . . . 121 W HZ3 . 16103 1 338 . 1 1 36 36 TRP C C 13 176.480 0.030 . 1 . . . . 121 W C . 16103 1 339 . 1 1 36 36 TRP CA C 13 55.070 0.127 . 1 . . . . 121 W CA . 16103 1 340 . 1 1 36 36 TRP CB C 13 32.179 0.162 . 1 . . . . 121 W CB . 16103 1 341 . 1 1 36 36 TRP CD1 C 13 126.038 0.015 . 1 . . . . 121 W CD1 . 16103 1 342 . 1 1 36 36 TRP CE2 C 13 138.891 0.000 . 1 . . . . 121 W CE2 . 16103 1 343 . 1 1 36 36 TRP CE3 C 13 120.293 0.068 . 1 . . . . 121 W CE3 . 16103 1 344 . 1 1 36 36 TRP CG C 13 112.059 0.038 . 1 . . . . 121 W CG . 16103 1 345 . 1 1 36 36 TRP CH2 C 13 124.663 0.069 . 1 . . . . 121 W CH2 . 16103 1 346 . 1 1 36 36 TRP CZ2 C 13 114.207 0.145 . 1 . . . . 121 W CZ2 . 16103 1 347 . 1 1 36 36 TRP CZ3 C 13 122.320 0.139 . 1 . . . . 121 W CZ3 . 16103 1 348 . 1 1 36 36 TRP N N 15 126.924 0.123 . 1 . . . . 121 W N . 16103 1 349 . 1 1 36 36 TRP NE1 N 15 130.433 0.039 . 1 . . . . 121 W NE1 . 16103 1 350 . 1 1 37 37 CYS H H 1 9.230 0.007 . 1 . . . . 122 C H . 16103 1 351 . 1 1 37 37 CYS HA H 1 5.417 0.011 . 1 . . . . 122 C HA . 16103 1 352 . 1 1 37 37 CYS HB2 H 1 3.013 0.009 . 2 . . . . 122 C HB2 . 16103 1 353 . 1 1 37 37 CYS HB3 H 1 2.778 0.013 . 2 . . . . 122 C HB3 . 16103 1 354 . 1 1 37 37 CYS C C 13 175.346 0.056 . 1 . . . . 122 C C . 16103 1 355 . 1 1 37 37 CYS CA C 13 57.083 0.161 . 1 . . . . 122 C CA . 16103 1 356 . 1 1 37 37 CYS CB C 13 28.713 0.251 . 1 . . . . 122 C CB . 16103 1 357 . 1 1 37 37 CYS N N 15 120.375 0.059 . 1 . . . . 122 C N . 16103 1 358 . 1 1 38 38 ASN H H 1 9.817 0.006 . 1 . . . . 123 N H . 16103 1 359 . 1 1 38 38 ASN HA H 1 4.637 0.012 . 1 . . . . 123 N HA . 16103 1 360 . 1 1 38 38 ASN HB2 H 1 2.979 0.010 . 2 . . . . 123 N HB2 . 16103 1 361 . 1 1 38 38 ASN HB3 H 1 3.348 0.010 . 2 . . . . 123 N HB3 . 16103 1 362 . 1 1 38 38 ASN HD21 H 1 7.387 0.005 . 2 . . . . 123 N HD21 . 16103 1 363 . 1 1 38 38 ASN HD22 H 1 7.919 0.004 . 2 . . . . 123 N HD22 . 16103 1 364 . 1 1 38 38 ASN C C 13 175.526 0.000 . 1 . . . . 123 N C . 16103 1 365 . 1 1 38 38 ASN CA C 13 54.023 0.104 . 1 . . . . 123 N CA . 16103 1 366 . 1 1 38 38 ASN CB C 13 36.581 0.183 . 1 . . . . 123 N CB . 16103 1 367 . 1 1 38 38 ASN N N 15 129.408 0.072 . 1 . . . . 123 N N . 16103 1 368 . 1 1 38 38 ASN ND2 N 15 112.072 0.091 . 1 . . . . 123 N ND2 . 16103 1 369 . 1 1 39 39 GLY H H 1 9.092 0.008 . 1 . . . . 124 G H . 16103 1 370 . 1 1 39 39 GLY HA2 H 1 4.241 0.022 . 2 . . . . 124 G HA2 . 16103 1 371 . 1 1 39 39 GLY HA3 H 1 3.705 0.008 . 2 . . . . 124 G HA3 . 16103 1 372 . 1 1 39 39 GLY C C 13 173.405 0.007 . 1 . . . . 124 G C . 16103 1 373 . 1 1 39 39 GLY CA C 13 45.595 0.235 . 1 . . . . 124 G CA . 16103 1 374 . 1 1 39 39 GLY N N 15 102.752 0.075 . 1 . . . . 124 G N . 16103 1 375 . 1 1 40 40 GLN H H 1 8.006 0.008 . 1 . . . . 125 Q H . 16103 1 376 . 1 1 40 40 GLN HA H 1 4.736 0.011 . 1 . . . . 125 Q HA . 16103 1 377 . 1 1 40 40 GLN HB2 H 1 2.175 0.004 . 2 . . . . 125 Q HB2 . 16103 1 378 . 1 1 40 40 GLN HB3 H 1 2.070 0.005 . 2 . . . . 125 Q HB3 . 16103 1 379 . 1 1 40 40 GLN HE21 H 1 6.936 0.005 . 2 . . . . 125 Q HE21 . 16103 1 380 . 1 1 40 40 GLN HE22 H 1 7.592 0.005 . 2 . . . . 125 Q HE22 . 16103 1 381 . 1 1 40 40 GLN HG2 H 1 2.365 0.005 . 2 . . . . 125 Q HG2 . 16103 1 382 . 1 1 40 40 GLN HG3 H 1 2.365 0.005 . 2 . . . . 125 Q HG3 . 16103 1 383 . 1 1 40 40 GLN C C 13 174.477 0.014 . 1 . . . . 125 Q C . 16103 1 384 . 1 1 40 40 GLN CA C 13 53.747 0.118 . 1 . . . . 125 Q CA . 16103 1 385 . 1 1 40 40 GLN CB C 13 30.413 0.246 . 1 . . . . 125 Q CB . 16103 1 386 . 1 1 40 40 GLN CG C 13 33.510 0.133 . 1 . . . . 125 Q CG . 16103 1 387 . 1 1 40 40 GLN N N 15 120.627 0.087 . 1 . . . . 125 Q N . 16103 1 388 . 1 1 40 40 GLN NE2 N 15 112.341 0.116 . 1 . . . . 125 Q NE2 . 16103 1 389 . 1 1 41 41 LYS H H 1 8.757 0.005 . 1 . . . . 126 K H . 16103 1 390 . 1 1 41 41 LYS HA H 1 3.464 0.010 . 1 . . . . 126 K HA . 16103 1 391 . 1 1 41 41 LYS HB2 H 1 1.317 0.019 . 2 . . . . 126 K HB2 . 16103 1 392 . 1 1 41 41 LYS HB3 H 1 0.604 0.010 . 2 . . . . 126 K HB3 . 16103 1 393 . 1 1 41 41 LYS HD2 H 1 1.274 0.009 . 2 . . . . 126 K HD2 . 16103 1 394 . 1 1 41 41 LYS HD3 H 1 1.225 0.004 . 2 . . . . 126 K HD3 . 16103 1 395 . 1 1 41 41 LYS HE2 H 1 2.694 0.006 . 2 . . . . 126 K HE2 . 16103 1 396 . 1 1 41 41 LYS HE3 H 1 2.537 0.008 . 2 . . . . 126 K HE3 . 16103 1 397 . 1 1 41 41 LYS HG2 H 1 0.164 0.009 . 2 . . . . 126 K HG2 . 16103 1 398 . 1 1 41 41 LYS HG3 H 1 0.834 0.009 . 2 . . . . 126 K HG3 . 16103 1 399 . 1 1 41 41 LYS C C 13 176.870 0.019 . 1 . . . . 126 K C . 16103 1 400 . 1 1 41 41 LYS CA C 13 57.136 0.357 . 1 . . . . 126 K CA . 16103 1 401 . 1 1 41 41 LYS CB C 13 31.669 0.181 . 1 . . . . 126 K CB . 16103 1 402 . 1 1 41 41 LYS CD C 13 28.528 0.115 . 1 . . . . 126 K CD . 16103 1 403 . 1 1 41 41 LYS CE C 13 42.136 0.189 . 1 . . . . 126 K CE . 16103 1 404 . 1 1 41 41 LYS CG C 13 25.049 0.347 . 1 . . . . 126 K CG . 16103 1 405 . 1 1 41 41 LYS N N 15 129.107 0.045 . 1 . . . . 126 K N . 16103 1 406 . 1 1 42 42 MET H H 1 8.682 0.005 . 1 . . . . 127 M H . 16103 1 407 . 1 1 42 42 MET HA H 1 4.712 0.006 . 1 . . . . 127 M HA . 16103 1 408 . 1 1 42 42 MET HB2 H 1 2.270 0.009 . 2 . . . . 127 M HB2 . 16103 1 409 . 1 1 42 42 MET HB3 H 1 2.018 0.015 . 2 . . . . 127 M HB3 . 16103 1 410 . 1 1 42 42 MET HE1 H 1 2.200 0.008 . 1 . . . . 127 M HE . 16103 1 411 . 1 1 42 42 MET HE2 H 1 2.200 0.008 . 1 . . . . 127 M HE . 16103 1 412 . 1 1 42 42 MET HE3 H 1 2.200 0.008 . 1 . . . . 127 M HE . 16103 1 413 . 1 1 42 42 MET HG2 H 1 1.666 0.007 . 2 . . . . 127 M HG2 . 16103 1 414 . 1 1 42 42 MET HG3 H 1 1.354 0.005 . 2 . . . . 127 M HG3 . 16103 1 415 . 1 1 42 42 MET C C 13 176.816 0.015 . 1 . . . . 127 M C . 16103 1 416 . 1 1 42 42 MET CA C 13 52.958 0.114 . 1 . . . . 127 M CA . 16103 1 417 . 1 1 42 42 MET CB C 13 33.023 0.096 . 1 . . . . 127 M CB . 16103 1 418 . 1 1 42 42 MET CE C 13 18.354 0.070 . 1 . . . . 127 M CE . 16103 1 419 . 1 1 42 42 MET CG C 13 32.779 0.063 . 1 . . . . 127 M CG . 16103 1 420 . 1 1 42 42 MET N N 15 126.569 0.048 . 1 . . . . 127 M N . 16103 1 421 . 1 1 43 43 GLU H H 1 8.734 0.006 . 1 . . . . 128 E H . 16103 1 422 . 1 1 43 43 GLU HA H 1 4.419 0.005 . 1 . . . . 128 E HA . 16103 1 423 . 1 1 43 43 GLU HB2 H 1 1.987 0.012 . 2 . . . . 128 E HB2 . 16103 1 424 . 1 1 43 43 GLU HB3 H 1 2.058 0.006 . 2 . . . . 128 E HB3 . 16103 1 425 . 1 1 43 43 GLU HG2 H 1 2.339 0.007 . 2 . . . . 128 E HG2 . 16103 1 426 . 1 1 43 43 GLU HG3 H 1 2.243 0.007 . 2 . . . . 128 E HG3 . 16103 1 427 . 1 1 43 43 GLU C C 13 176.531 0.031 . 1 . . . . 128 E C . 16103 1 428 . 1 1 43 43 GLU CA C 13 56.475 0.142 . 1 . . . . 128 E CA . 16103 1 429 . 1 1 43 43 GLU CB C 13 29.604 0.258 . 1 . . . . 128 E CB . 16103 1 430 . 1 1 43 43 GLU CG C 13 36.145 0.135 . 1 . . . . 128 E CG . 16103 1 431 . 1 1 43 43 GLU N N 15 123.734 0.071 . 1 . . . . 128 E N . 16103 1 432 . 1 1 44 44 THR H H 1 8.263 0.005 . 1 . . . . 129 T H . 16103 1 433 . 1 1 44 44 THR HA H 1 5.385 0.015 . 1 . . . . 129 T HA . 16103 1 434 . 1 1 44 44 THR HB H 1 4.184 0.008 . 1 . . . . 129 T HB . 16103 1 435 . 1 1 44 44 THR HG21 H 1 0.892 0.008 . 1 . . . . 129 T HG2 . 16103 1 436 . 1 1 44 44 THR HG22 H 1 0.892 0.008 . 1 . . . . 129 T HG2 . 16103 1 437 . 1 1 44 44 THR HG23 H 1 0.892 0.008 . 1 . . . . 129 T HG2 . 16103 1 438 . 1 1 44 44 THR C C 13 174.205 0.017 . 1 . . . . 129 T C . 16103 1 439 . 1 1 44 44 THR CA C 13 59.160 0.154 . 1 . . . . 129 T CA . 16103 1 440 . 1 1 44 44 THR CB C 13 72.419 0.444 . 1 . . . . 129 T CB . 16103 1 441 . 1 1 44 44 THR CG2 C 13 21.296 0.111 . 1 . . . . 129 T CG2 . 16103 1 442 . 1 1 44 44 THR N N 15 115.081 0.047 . 1 . . . . 129 T N . 16103 1 443 . 1 1 45 45 ALA H H 1 8.727 0.006 . 1 . . . . 130 A H . 16103 1 444 . 1 1 45 45 ALA HA H 1 4.749 0.016 . 1 . . . . 130 A HA . 16103 1 445 . 1 1 45 45 ALA HB1 H 1 1.385 0.007 . 1 . . . . 130 A HB . 16103 1 446 . 1 1 45 45 ALA HB2 H 1 1.385 0.007 . 1 . . . . 130 A HB . 16103 1 447 . 1 1 45 45 ALA HB3 H 1 1.385 0.007 . 1 . . . . 130 A HB . 16103 1 448 . 1 1 45 45 ALA C C 13 177.017 0.024 . 1 . . . . 130 A C . 16103 1 449 . 1 1 45 45 ALA CA C 13 51.645 0.110 . 1 . . . . 130 A CA . 16103 1 450 . 1 1 45 45 ALA CB C 13 21.364 0.166 . 1 . . . . 130 A CB . 16103 1 451 . 1 1 45 45 ALA N N 15 123.243 0.076 . 1 . . . . 130 A N . 16103 1 452 . 1 1 46 46 GLY H H 1 8.818 0.007 . 1 . . . . 131 G H . 16103 1 453 . 1 1 46 46 GLY HA2 H 1 4.941 0.021 . 2 . . . . 131 G HA2 . 16103 1 454 . 1 1 46 46 GLY HA3 H 1 3.690 0.012 . 2 . . . . 131 G HA3 . 16103 1 455 . 1 1 46 46 GLY C C 13 173.528 0.022 . 1 . . . . 131 G C . 16103 1 456 . 1 1 46 46 GLY CA C 13 45.060 0.252 . 1 . . . . 131 G CA . 16103 1 457 . 1 1 46 46 GLY N N 15 112.392 0.090 . 1 . . . . 131 G N . 16103 1 458 . 1 1 47 47 GLU H H 1 8.746 0.008 . 1 . . . . 132 E H . 16103 1 459 . 1 1 47 47 GLU HA H 1 4.584 0.007 . 1 . . . . 132 E HA . 16103 1 460 . 1 1 47 47 GLU HB2 H 1 1.805 0.009 . 2 . . . . 132 E HB2 . 16103 1 461 . 1 1 47 47 GLU HB3 H 1 1.990 0.005 . 2 . . . . 132 E HB3 . 16103 1 462 . 1 1 47 47 GLU HG2 H 1 2.076 0.006 . 2 . . . . 132 E HG2 . 16103 1 463 . 1 1 47 47 GLU HG3 H 1 2.076 0.006 . 2 . . . . 132 E HG3 . 16103 1 464 . 1 1 47 47 GLU C C 13 175.223 0.000 . 1 . . . . 132 E C . 16103 1 465 . 1 1 47 47 GLU CA C 13 55.008 0.074 . 1 . . . . 132 E CA . 16103 1 466 . 1 1 47 47 GLU CB C 13 32.939 0.137 . 1 . . . . 132 E CB . 16103 1 467 . 1 1 47 47 GLU CG C 13 35.453 0.085 . 1 . . . . 132 E CG . 16103 1 468 . 1 1 47 47 GLU N N 15 122.107 0.068 . 1 . . . . 132 E N . 16103 1 469 . 1 1 48 48 PHE H H 1 8.920 0.008 . 1 . . . . 133 F H . 16103 1 470 . 1 1 48 48 PHE HA H 1 4.822 0.008 . 1 . . . . 133 F HA . 16103 1 471 . 1 1 48 48 PHE HB2 H 1 3.186 0.010 . 2 . . . . 133 F HB2 . 16103 1 472 . 1 1 48 48 PHE HB3 H 1 2.986 0.009 . 2 . . . . 133 F HB3 . 16103 1 473 . 1 1 48 48 PHE HD1 H 1 7.328 0.012 . 3 . . . . 133 F HD1 . 16103 1 474 . 1 1 48 48 PHE HD2 H 1 7.328 0.012 . 3 . . . . 133 F HD2 . 16103 1 475 . 1 1 48 48 PHE C C 13 175.499 0.036 . 1 . . . . 133 F C . 16103 1 476 . 1 1 48 48 PHE CA C 13 58.320 0.215 . 1 . . . . 133 F CA . 16103 1 477 . 1 1 48 48 PHE CB C 13 39.175 0.264 . 1 . . . . 133 F CB . 16103 1 478 . 1 1 48 48 PHE CG C 13 139.400 0.017 . 1 . . . . 133 F CG . 16103 1 479 . 1 1 48 48 PHE N N 15 124.006 0.057 . 1 . . . . 133 F N . 16103 1 480 . 1 1 49 49 VAL H H 1 8.161 0.004 . 1 . . . . 134 V H . 16103 1 481 . 1 1 49 49 VAL HA H 1 4.492 0.014 . 1 . . . . 134 V HA . 16103 1 482 . 1 1 49 49 VAL HB H 1 2.180 0.011 . 1 . . . . 134 V HB . 16103 1 483 . 1 1 49 49 VAL HG11 H 1 0.811 0.013 . 1 . . . . 134 V HG1 . 16103 1 484 . 1 1 49 49 VAL HG12 H 1 0.811 0.013 . 1 . . . . 134 V HG1 . 16103 1 485 . 1 1 49 49 VAL HG13 H 1 0.811 0.013 . 1 . . . . 134 V HG1 . 16103 1 486 . 1 1 49 49 VAL HG21 H 1 0.721 0.013 . 1 . . . . 134 V HG2 . 16103 1 487 . 1 1 49 49 VAL HG22 H 1 0.721 0.013 . 1 . . . . 134 V HG2 . 16103 1 488 . 1 1 49 49 VAL HG23 H 1 0.721 0.013 . 1 . . . . 134 V HG2 . 16103 1 489 . 1 1 49 49 VAL C C 13 176.241 0.045 . 1 . . . . 134 V C . 16103 1 490 . 1 1 49 49 VAL CA C 13 60.328 0.107 . 1 . . . . 134 V CA . 16103 1 491 . 1 1 49 49 VAL CB C 13 34.542 0.241 . 1 . . . . 134 V CB . 16103 1 492 . 1 1 49 49 VAL CG1 C 13 21.652 0.307 . 1 . . . . 134 V CG1 . 16103 1 493 . 1 1 49 49 VAL CG2 C 13 19.663 0.216 . 1 . . . . 134 V CG2 . 16103 1 494 . 1 1 49 49 VAL N N 15 120.063 0.038 . 1 . . . . 134 V N . 16103 1 495 . 1 1 50 50 ASP H H 1 8.596 0.007 . 1 . . . . 135 D H . 16103 1 496 . 1 1 50 50 ASP HA H 1 4.278 0.009 . 1 . . . . 135 D HA . 16103 1 497 . 1 1 50 50 ASP HB2 H 1 2.676 0.000 . 2 . . . . 135 D HB2 . 16103 1 498 . 1 1 50 50 ASP HB3 H 1 2.644 0.000 . 2 . . . . 135 D HB3 . 16103 1 499 . 1 1 50 50 ASP C C 13 176.567 0.013 . 1 . . . . 135 D C . 16103 1 500 . 1 1 50 50 ASP CA C 13 57.149 0.198 . 1 . . . . 135 D CA . 16103 1 501 . 1 1 50 50 ASP CB C 13 40.477 0.350 . 1 . . . . 135 D CB . 16103 1 502 . 1 1 50 50 ASP N N 15 122.137 0.063 . 1 . . . . 135 D N . 16103 1 503 . 1 1 51 51 ASP H H 1 8.328 0.007 . 1 . . . . 136 D H . 16103 1 504 . 1 1 51 51 ASP HA H 1 4.656 0.016 . 1 . . . . 136 D HA . 16103 1 505 . 1 1 51 51 ASP HB2 H 1 2.707 0.011 . 2 . . . . 136 D HB2 . 16103 1 506 . 1 1 51 51 ASP HB3 H 1 2.888 0.018 . 2 . . . . 136 D HB3 . 16103 1 507 . 1 1 51 51 ASP C C 13 175.798 0.012 . 1 . . . . 136 D C . 16103 1 508 . 1 1 51 51 ASP CA C 13 53.458 0.231 . 1 . . . . 136 D CA . 16103 1 509 . 1 1 51 51 ASP CB C 13 40.306 0.392 . 1 . . . . 136 D CB . 16103 1 510 . 1 1 51 51 ASP N N 15 116.158 0.049 . 1 . . . . 136 D N . 16103 1 511 . 1 1 52 52 GLY H H 1 7.653 0.008 . 1 . . . . 137 G H . 16103 1 512 . 1 1 52 52 GLY HA2 H 1 4.685 0.018 . 2 . . . . 137 G HA2 . 16103 1 513 . 1 1 52 52 GLY HA3 H 1 4.069 0.012 . 2 . . . . 137 G HA3 . 16103 1 514 . 1 1 52 52 GLY C C 13 173.149 0.021 . 1 . . . . 137 G C . 16103 1 515 . 1 1 52 52 GLY CA C 13 45.860 0.118 . 1 . . . . 137 G CA . 16103 1 516 . 1 1 52 52 GLY N N 15 107.634 0.091 . 1 . . . . 137 G N . 16103 1 517 . 1 1 53 53 THR H H 1 8.445 0.006 . 1 . . . . 138 T H . 16103 1 518 . 1 1 53 53 THR HA H 1 4.996 0.013 . 1 . . . . 138 T HA . 16103 1 519 . 1 1 53 53 THR HB H 1 4.117 0.008 . 1 . . . . 138 T HB . 16103 1 520 . 1 1 53 53 THR HG21 H 1 1.083 0.008 . 1 . . . . 138 T HG2 . 16103 1 521 . 1 1 53 53 THR HG22 H 1 1.083 0.008 . 1 . . . . 138 T HG2 . 16103 1 522 . 1 1 53 53 THR HG23 H 1 1.083 0.008 . 1 . . . . 138 T HG2 . 16103 1 523 . 1 1 53 53 THR C C 13 174.163 0.017 . 1 . . . . 138 T C . 16103 1 524 . 1 1 53 53 THR CA C 13 60.974 0.250 . 1 . . . . 138 T CA . 16103 1 525 . 1 1 53 53 THR CB C 13 72.266 0.343 . 1 . . . . 138 T CB . 16103 1 526 . 1 1 53 53 THR CG2 C 13 21.967 0.230 . 1 . . . . 138 T CG2 . 16103 1 527 . 1 1 53 53 THR N N 15 114.976 0.040 . 1 . . . . 138 T N . 16103 1 528 . 1 1 54 54 GLU H H 1 8.917 0.006 . 1 . . . . 139 E H . 16103 1 529 . 1 1 54 54 GLU HA H 1 5.205 0.008 . 1 . . . . 139 E HA . 16103 1 530 . 1 1 54 54 GLU HB2 H 1 1.958 0.008 . 2 . . . . 139 E HB2 . 16103 1 531 . 1 1 54 54 GLU HB3 H 1 1.446 0.008 . 2 . . . . 139 E HB3 . 16103 1 532 . 1 1 54 54 GLU HG2 H 1 2.257 0.007 . 2 . . . . 139 E HG2 . 16103 1 533 . 1 1 54 54 GLU HG3 H 1 1.989 0.010 . 2 . . . . 139 E HG3 . 16103 1 534 . 1 1 54 54 GLU C C 13 175.700 0.020 . 1 . . . . 139 E C . 16103 1 535 . 1 1 54 54 GLU CA C 13 54.731 0.123 . 1 . . . . 139 E CA . 16103 1 536 . 1 1 54 54 GLU CB C 13 33.250 0.120 . 1 . . . . 139 E CB . 16103 1 537 . 1 1 54 54 GLU CG C 13 36.359 0.099 . 1 . . . . 139 E CG . 16103 1 538 . 1 1 54 54 GLU N N 15 121.295 0.050 . 1 . . . . 139 E N . 16103 1 539 . 1 1 55 55 THR H H 1 9.190 0.005 . 1 . . . . 140 T H . 16103 1 540 . 1 1 55 55 THR HA H 1 4.744 0.012 . 1 . . . . 140 T HA . 16103 1 541 . 1 1 55 55 THR HB H 1 3.968 0.010 . 1 . . . . 140 T HB . 16103 1 542 . 1 1 55 55 THR HG21 H 1 1.185 0.013 . 1 . . . . 140 T HG2 . 16103 1 543 . 1 1 55 55 THR HG22 H 1 1.185 0.013 . 1 . . . . 140 T HG2 . 16103 1 544 . 1 1 55 55 THR HG23 H 1 1.185 0.013 . 1 . . . . 140 T HG2 . 16103 1 545 . 1 1 55 55 THR C C 13 174.537 0.008 . 1 . . . . 140 T C . 16103 1 546 . 1 1 55 55 THR CA C 13 62.678 0.185 . 1 . . . . 140 T CA . 16103 1 547 . 1 1 55 55 THR CB C 13 69.744 0.468 . 1 . . . . 140 T CB . 16103 1 548 . 1 1 55 55 THR CG2 C 13 21.266 0.416 . 1 . . . . 140 T CG2 . 16103 1 549 . 1 1 55 55 THR N N 15 122.419 0.055 . 1 . . . . 140 T N . 16103 1 550 . 1 1 56 56 HIS H H 1 9.395 0.007 . 1 . . . . 141 H H . 16103 1 551 . 1 1 56 56 HIS HA H 1 5.204 0.009 . 1 . . . . 141 H HA . 16103 1 552 . 1 1 56 56 HIS HB2 H 1 3.360 0.015 . 2 . . . . 141 H HB2 . 16103 1 553 . 1 1 56 56 HIS HB3 H 1 3.279 0.017 . 2 . . . . 141 H HB3 . 16103 1 554 . 1 1 56 56 HIS HD2 H 1 6.842 0.011 . 1 . . . . 141 H HD2 . 16103 1 555 . 1 1 56 56 HIS HE1 H 1 7.892 0.022 . 1 . . . . 141 H HE1 . 16103 1 556 . 1 1 56 56 HIS C C 13 174.675 0.058 . 1 . . . . 141 H C . 16103 1 557 . 1 1 56 56 HIS CA C 13 55.557 0.117 . 1 . . . . 141 H CA . 16103 1 558 . 1 1 56 56 HIS CB C 13 31.279 0.228 . 1 . . . . 141 H CB . 16103 1 559 . 1 1 56 56 HIS CD2 C 13 118.351 0.198 . 1 . . . . 141 H CD2 . 16103 1 560 . 1 1 56 56 HIS CE1 C 13 136.496 0.051 . 1 . . . . 141 H CE1 . 16103 1 561 . 1 1 56 56 HIS N N 15 125.732 0.082 . 1 . . . . 141 H N . 16103 1 562 . 1 1 56 56 HIS ND1 N 15 184.527 0.000 . 1 . . . . 141 H ND1 . 16103 1 563 . 1 1 56 56 HIS NE2 N 15 176.107 0.030 . 1 . . . . 141 H NE2 . 16103 1 564 . 1 1 57 57 PHE H H 1 8.790 0.009 . 1 . . . . 142 F H . 16103 1 565 . 1 1 57 57 PHE HA H 1 4.918 0.010 . 1 . . . . 142 F HA . 16103 1 566 . 1 1 57 57 PHE HB2 H 1 3.236 0.012 . 2 . . . . 142 F HB2 . 16103 1 567 . 1 1 57 57 PHE HB3 H 1 2.945 0.011 . 2 . . . . 142 F HB3 . 16103 1 568 . 1 1 57 57 PHE HD1 H 1 6.801 0.010 . 3 . . . . 142 F HD1 . 16103 1 569 . 1 1 57 57 PHE HD2 H 1 6.801 0.010 . 3 . . . . 142 F HD2 . 16103 1 570 . 1 1 57 57 PHE HZ H 1 6.645 0.015 . 4 . . . . 142 F HZ . 16103 1 571 . 1 1 57 57 PHE C C 13 172.293 0.021 . 1 . . . . 142 F C . 16103 1 572 . 1 1 57 57 PHE CA C 13 56.366 0.187 . 1 . . . . 142 F CA . 16103 1 573 . 1 1 57 57 PHE CB C 13 39.962 0.170 . 1 . . . . 142 F CB . 16103 1 574 . 1 1 57 57 PHE CZ C 13 129.155 0.000 . 1 . . . . 142 F CZ . 16103 1 575 . 1 1 57 57 PHE N N 15 117.009 0.055 . 1 . . . . 142 F N . 16103 1 576 . 1 1 58 58 SER H H 1 8.890 0.007 . 1 . . . . 143 S H . 16103 1 577 . 1 1 58 58 SER HA H 1 5.286 0.011 . 1 . . . . 143 S HA . 16103 1 578 . 1 1 58 58 SER HB2 H 1 3.848 0.009 . 2 . . . . 143 S HB2 . 16103 1 579 . 1 1 58 58 SER HB3 H 1 3.686 0.010 . 2 . . . . 143 S HB3 . 16103 1 580 . 1 1 58 58 SER C C 13 173.716 0.016 . 1 . . . . 143 S C . 16103 1 581 . 1 1 58 58 SER CA C 13 57.517 0.151 . 1 . . . . 143 S CA . 16103 1 582 . 1 1 58 58 SER CB C 13 65.448 0.297 . 1 . . . . 143 S CB . 16103 1 583 . 1 1 58 58 SER N N 15 115.269 0.029 . 1 . . . . 143 S N . 16103 1 584 . 1 1 59 59 VAL H H 1 7.737 0.012 . 1 . . . . 144 V H . 16103 1 585 . 1 1 59 59 VAL HA H 1 4.220 0.006 . 1 . . . . 144 V HA . 16103 1 586 . 1 1 59 59 VAL HB H 1 1.778 0.009 . 1 . . . . 144 V HB . 16103 1 587 . 1 1 59 59 VAL HG11 H 1 1.030 0.035 . 2 . . . . 144 V HG1 . 16103 1 588 . 1 1 59 59 VAL HG12 H 1 1.030 0.035 . 2 . . . . 144 V HG1 . 16103 1 589 . 1 1 59 59 VAL HG13 H 1 1.030 0.035 . 2 . . . . 144 V HG1 . 16103 1 590 . 1 1 59 59 VAL HG21 H 1 0.923 0.033 . 2 . . . . 144 V HG2 . 16103 1 591 . 1 1 59 59 VAL HG22 H 1 0.923 0.033 . 2 . . . . 144 V HG2 . 16103 1 592 . 1 1 59 59 VAL HG23 H 1 0.923 0.033 . 2 . . . . 144 V HG2 . 16103 1 593 . 1 1 59 59 VAL C C 13 176.234 0.016 . 1 . . . . 144 V C . 16103 1 594 . 1 1 59 59 VAL CA C 13 61.741 0.359 . 1 . . . . 144 V CA . 16103 1 595 . 1 1 59 59 VAL CB C 13 33.711 0.116 . 1 . . . . 144 V CB . 16103 1 596 . 1 1 59 59 VAL CG1 C 13 21.655 0.051 . 2 . . . . 144 V CG1 . 16103 1 597 . 1 1 59 59 VAL CG2 C 13 21.024 0.122 . 2 . . . . 144 V CG2 . 16103 1 598 . 1 1 59 59 VAL N N 15 123.186 0.052 . 1 . . . . 144 V N . 16103 1 599 . 1 1 60 60 GLY H H 1 8.945 0.006 . 1 . . . . 145 G H . 16103 1 600 . 1 1 60 60 GLY HA2 H 1 4.027 0.006 . 2 . . . . 145 G HA2 . 16103 1 601 . 1 1 60 60 GLY HA3 H 1 3.692 0.007 . 2 . . . . 145 G HA3 . 16103 1 602 . 1 1 60 60 GLY C C 13 175.182 0.003 . 1 . . . . 145 G C . 16103 1 603 . 1 1 60 60 GLY CA C 13 47.141 0.294 . 1 . . . . 145 G CA . 16103 1 604 . 1 1 60 60 GLY N N 15 116.908 0.045 . 1 . . . . 145 G N . 16103 1 605 . 1 1 61 61 ASN H H 1 8.929 0.005 . 1 . . . . 146 N H . 16103 1 606 . 1 1 61 61 ASN HA H 1 4.718 0.012 . 1 . . . . 146 N HA . 16103 1 607 . 1 1 61 61 ASN HB2 H 1 2.759 0.011 . 2 . . . . 146 N HB2 . 16103 1 608 . 1 1 61 61 ASN HB3 H 1 2.519 0.009 . 2 . . . . 146 N HB3 . 16103 1 609 . 1 1 61 61 ASN HD21 H 1 6.756 0.008 . 2 . . . . 146 N HD21 . 16103 1 610 . 1 1 61 61 ASN HD22 H 1 7.432 0.006 . 2 . . . . 146 N HD22 . 16103 1 611 . 1 1 61 61 ASN C C 13 174.706 0.007 . 1 . . . . 146 N C . 16103 1 612 . 1 1 61 61 ASN CA C 13 52.802 0.110 . 1 . . . . 146 N CA . 16103 1 613 . 1 1 61 61 ASN CB C 13 37.917 0.265 . 1 . . . . 146 N CB . 16103 1 614 . 1 1 61 61 ASN N N 15 123.976 0.062 . 1 . . . . 146 N N . 16103 1 615 . 1 1 61 61 ASN ND2 N 15 111.966 0.106 . 1 . . . . 146 N ND2 . 16103 1 616 . 1 1 62 62 HIS H H 1 8.400 0.013 . 1 . . . . 147 H H . 16103 1 617 . 1 1 62 62 HIS HA H 1 4.762 0.005 . 1 . . . . 147 H HA . 16103 1 618 . 1 1 62 62 HIS HB2 H 1 3.374 0.011 . 2 . . . . 147 H HB2 . 16103 1 619 . 1 1 62 62 HIS HB3 H 1 2.774 0.011 . 2 . . . . 147 H HB3 . 16103 1 620 . 1 1 62 62 HIS HD2 H 1 7.431 0.012 . 1 . . . . 147 H HD2 . 16103 1 621 . 1 1 62 62 HIS HE1 H 1 8.556 0.013 . 1 . . . . 147 H HE1 . 16103 1 622 . 1 1 62 62 HIS C C 13 173.871 0.035 . 1 . . . . 147 H C . 16103 1 623 . 1 1 62 62 HIS CA C 13 55.374 0.122 . 1 . . . . 147 H CA . 16103 1 624 . 1 1 62 62 HIS CB C 13 28.655 0.206 . 1 . . . . 147 H CB . 16103 1 625 . 1 1 62 62 HIS CD2 C 13 122.060 0.012 . 1 . . . . 147 H CD2 . 16103 1 626 . 1 1 62 62 HIS CE1 C 13 136.085 0.041 . 1 . . . . 147 H CE1 . 16103 1 627 . 1 1 62 62 HIS CG C 13 131.125 0.079 . 1 . . . . 147 H CG . 16103 1 628 . 1 1 62 62 HIS N N 15 118.620 0.054 . 1 . . . . 147 H N . 16103 1 629 . 1 1 62 62 HIS ND1 N 15 183.318 0.000 . 1 . . . . 147 H ND1 . 16103 1 630 . 1 1 62 62 HIS NE2 N 15 177.685 0.110 . 1 . . . . 147 H NE2 . 16103 1 631 . 1 1 63 63 ASP H H 1 8.734 0.005 . 1 . . . . 148 D H . 16103 1 632 . 1 1 63 63 ASP HA H 1 4.785 0.008 . 1 . . . . 148 D HA . 16103 1 633 . 1 1 63 63 ASP HB2 H 1 2.814 0.013 . 2 . . . . 148 D HB2 . 16103 1 634 . 1 1 63 63 ASP HB3 H 1 2.695 0.014 . 2 . . . . 148 D HB3 . 16103 1 635 . 1 1 63 63 ASP C C 13 175.269 0.034 . 1 . . . . 148 D C . 16103 1 636 . 1 1 63 63 ASP CA C 13 54.390 0.108 . 1 . . . . 148 D CA . 16103 1 637 . 1 1 63 63 ASP CB C 13 42.105 0.198 . 1 . . . . 148 D CB . 16103 1 638 . 1 1 63 63 ASP N N 15 125.336 0.071 . 1 . . . . 148 D N . 16103 1 639 . 1 1 64 64 CYS H H 1 8.225 0.008 . 1 . . . . 149 C H . 16103 1 640 . 1 1 64 64 CYS HA H 1 5.118 0.009 . 1 . . . . 149 C HA . 16103 1 641 . 1 1 64 64 CYS HB2 H 1 1.573 0.009 . 2 . . . . 149 C HB2 . 16103 1 642 . 1 1 64 64 CYS HB3 H 1 1.134 0.009 . 2 . . . . 149 C HB3 . 16103 1 643 . 1 1 64 64 CYS C C 13 173.740 0.012 . 1 . . . . 149 C C . 16103 1 644 . 1 1 64 64 CYS CA C 13 55.423 0.134 . 1 . . . . 149 C CA . 16103 1 645 . 1 1 64 64 CYS CB C 13 29.972 0.213 . 1 . . . . 149 C CB . 16103 1 646 . 1 1 64 64 CYS N N 15 124.476 0.095 . 1 . . . . 149 C N . 16103 1 647 . 1 1 65 65 TYR H H 1 8.916 0.009 . 1 . . . . 150 Y H . 16103 1 648 . 1 1 65 65 TYR HA H 1 5.121 0.015 . 1 . . . . 150 Y HA . 16103 1 649 . 1 1 65 65 TYR HB2 H 1 1.971 0.016 . 2 . . . . 150 Y HB2 . 16103 1 650 . 1 1 65 65 TYR HB3 H 1 1.683 0.015 . 2 . . . . 150 Y HB3 . 16103 1 651 . 1 1 65 65 TYR HD1 H 1 6.311 0.011 . 3 . . . . 150 Y HD1 . 16103 1 652 . 1 1 65 65 TYR HD2 H 1 6.311 0.011 . 3 . . . . 150 Y HD2 . 16103 1 653 . 1 1 65 65 TYR HE1 H 1 6.566 0.012 . 3 . . . . 150 Y HE1 . 16103 1 654 . 1 1 65 65 TYR HE2 H 1 6.566 0.012 . 3 . . . . 150 Y HE2 . 16103 1 655 . 1 1 65 65 TYR C C 13 172.821 0.023 . 1 . . . . 150 Y C . 16103 1 656 . 1 1 65 65 TYR CA C 13 56.347 0.138 . 1 . . . . 150 Y CA . 16103 1 657 . 1 1 65 65 TYR CB C 13 38.901 0.151 . 1 . . . . 150 Y CB . 16103 1 658 . 1 1 65 65 TYR CD1 C 13 132.825 0.029 . 3 . . . . 150 Y CD1 . 16103 1 659 . 1 1 65 65 TYR CE1 C 13 118.111 0.102 . 3 . . . . 150 Y CE1 . 16103 1 660 . 1 1 65 65 TYR CG C 13 128.946 0.020 . 1 . . . . 150 Y CG . 16103 1 661 . 1 1 65 65 TYR CZ C 13 156.913 0.000 . 1 . . . . 150 Y CZ . 16103 1 662 . 1 1 65 65 TYR N N 15 115.313 0.073 . 1 . . . . 150 Y N . 16103 1 663 . 1 1 66 66 ILE H H 1 8.423 0.008 . 1 . . . . 151 I H . 16103 1 664 . 1 1 66 66 ILE HA H 1 5.000 0.011 . 1 . . . . 151 I HA . 16103 1 665 . 1 1 66 66 ILE HB H 1 1.631 0.014 . 1 . . . . 151 I HB . 16103 1 666 . 1 1 66 66 ILE HD11 H 1 0.630 0.009 . 1 . . . . 151 I HD1 . 16103 1 667 . 1 1 66 66 ILE HD12 H 1 0.630 0.009 . 1 . . . . 151 I HD1 . 16103 1 668 . 1 1 66 66 ILE HD13 H 1 0.630 0.009 . 1 . . . . 151 I HD1 . 16103 1 669 . 1 1 66 66 ILE HG12 H 1 1.401 0.005 . 2 . . . . 151 I HG12 . 16103 1 670 . 1 1 66 66 ILE HG13 H 1 0.868 0.009 . 2 . . . . 151 I HG13 . 16103 1 671 . 1 1 66 66 ILE HG21 H 1 0.952 0.009 . 1 . . . . 151 I HG2 . 16103 1 672 . 1 1 66 66 ILE HG22 H 1 0.952 0.009 . 1 . . . . 151 I HG2 . 16103 1 673 . 1 1 66 66 ILE HG23 H 1 0.952 0.009 . 1 . . . . 151 I HG2 . 16103 1 674 . 1 1 66 66 ILE C C 13 176.225 0.012 . 1 . . . . 151 I C . 16103 1 675 . 1 1 66 66 ILE CA C 13 57.798 0.120 . 1 . . . . 151 I CA . 16103 1 676 . 1 1 66 66 ILE CB C 13 39.863 0.220 . 1 . . . . 151 I CB . 16103 1 677 . 1 1 66 66 ILE CD1 C 13 14.055 0.248 . 1 . . . . 151 I CD1 . 16103 1 678 . 1 1 66 66 ILE CG1 C 13 28.237 0.126 . 1 . . . . 151 I CG1 . 16103 1 679 . 1 1 66 66 ILE CG2 C 13 18.252 0.276 . 1 . . . . 151 I CG2 . 16103 1 680 . 1 1 66 66 ILE N N 15 118.575 0.063 . 1 . . . . 151 I N . 16103 1 681 . 1 1 67 67 LYS H H 1 9.480 0.006 . 1 . . . . 152 K H . 16103 1 682 . 1 1 67 67 LYS HA H 1 5.091 0.008 . 1 . . . . 152 K HA . 16103 1 683 . 1 1 67 67 LYS HB2 H 1 2.010 0.005 . 2 . . . . 152 K HB2 . 16103 1 684 . 1 1 67 67 LYS HB3 H 1 1.571 0.007 . 2 . . . . 152 K HB3 . 16103 1 685 . 1 1 67 67 LYS HD2 H 1 1.757 0.008 . 2 . . . . 152 K HD2 . 16103 1 686 . 1 1 67 67 LYS HD3 H 1 1.640 0.001 . 2 . . . . 152 K HD3 . 16103 1 687 . 1 1 67 67 LYS HE2 H 1 2.854 0.009 . 2 . . . . 152 K HE2 . 16103 1 688 . 1 1 67 67 LYS HE3 H 1 2.799 0.004 . 2 . . . . 152 K HE3 . 16103 1 689 . 1 1 67 67 LYS HG2 H 1 1.387 0.010 . 2 . . . . 152 K HG2 . 16103 1 690 . 1 1 67 67 LYS HG3 H 1 1.369 0.002 . 2 . . . . 152 K HG3 . 16103 1 691 . 1 1 67 67 LYS C C 13 174.079 0.025 . 1 . . . . 152 K C . 16103 1 692 . 1 1 67 67 LYS CA C 13 54.728 0.094 . 1 . . . . 152 K CA . 16103 1 693 . 1 1 67 67 LYS CB C 13 35.256 0.143 . 1 . . . . 152 K CB . 16103 1 694 . 1 1 67 67 LYS CD C 13 29.682 0.271 . 1 . . . . 152 K CD . 16103 1 695 . 1 1 67 67 LYS CE C 13 41.772 0.112 . 1 . . . . 152 K CE . 16103 1 696 . 1 1 67 67 LYS CG C 13 25.260 0.176 . 1 . . . . 152 K CG . 16103 1 697 . 1 1 67 67 LYS N N 15 132.311 0.078 . 1 . . . . 152 K N . 16103 1 698 . 1 1 68 68 ALA H H 1 8.844 0.005 . 1 . . . . 153 A H . 16103 1 699 . 1 1 68 68 ALA HA H 1 5.039 0.013 . 1 . . . . 153 A HA . 16103 1 700 . 1 1 68 68 ALA HB1 H 1 1.243 0.009 . 1 . . . . 153 A HB . 16103 1 701 . 1 1 68 68 ALA HB2 H 1 1.243 0.009 . 1 . . . . 153 A HB . 16103 1 702 . 1 1 68 68 ALA HB3 H 1 1.243 0.009 . 1 . . . . 153 A HB . 16103 1 703 . 1 1 68 68 ALA C C 13 176.587 0.016 . 1 . . . . 153 A C . 16103 1 704 . 1 1 68 68 ALA CA C 13 50.484 0.097 . 1 . . . . 153 A CA . 16103 1 705 . 1 1 68 68 ALA CB C 13 20.570 0.288 . 1 . . . . 153 A CB . 16103 1 706 . 1 1 68 68 ALA N N 15 129.958 0.045 . 1 . . . . 153 A N . 16103 1 707 . 1 1 69 69 VAL H H 1 8.461 0.007 . 1 . . . . 154 V H . 16103 1 708 . 1 1 69 69 VAL HA H 1 4.558 0.012 . 1 . . . . 154 V HA . 16103 1 709 . 1 1 69 69 VAL HB H 1 2.052 0.015 . 1 . . . . 154 V HB . 16103 1 710 . 1 1 69 69 VAL HG11 H 1 0.945 0.009 . 2 . . . . 154 V HG1 . 16103 1 711 . 1 1 69 69 VAL HG12 H 1 0.945 0.009 . 2 . . . . 154 V HG1 . 16103 1 712 . 1 1 69 69 VAL HG13 H 1 0.945 0.009 . 2 . . . . 154 V HG1 . 16103 1 713 . 1 1 69 69 VAL HG21 H 1 0.886 0.008 . 2 . . . . 154 V HG2 . 16103 1 714 . 1 1 69 69 VAL HG22 H 1 0.886 0.008 . 2 . . . . 154 V HG2 . 16103 1 715 . 1 1 69 69 VAL HG23 H 1 0.886 0.008 . 2 . . . . 154 V HG2 . 16103 1 716 . 1 1 69 69 VAL C C 13 175.331 0.022 . 1 . . . . 154 V C . 16103 1 717 . 1 1 69 69 VAL CA C 13 60.758 0.152 . 1 . . . . 154 V CA . 16103 1 718 . 1 1 69 69 VAL CB C 13 34.743 0.091 . 1 . . . . 154 V CB . 16103 1 719 . 1 1 69 69 VAL CG1 C 13 21.626 0.271 . 2 . . . . 154 V CG1 . 16103 1 720 . 1 1 69 69 VAL CG2 C 13 21.047 0.382 . 2 . . . . 154 V CG2 . 16103 1 721 . 1 1 69 69 VAL N N 15 121.496 0.077 . 1 . . . . 154 V N . 16103 1 722 . 1 1 70 70 SER H H 1 8.695 0.005 . 1 . . . . 155 S H . 16103 1 723 . 1 1 70 70 SER HA H 1 4.646 0.010 . 1 . . . . 155 S HA . 16103 1 724 . 1 1 70 70 SER HB2 H 1 3.877 0.023 . 2 . . . . 155 S HB2 . 16103 1 725 . 1 1 70 70 SER HB3 H 1 3.791 0.008 . 2 . . . . 155 S HB3 . 16103 1 726 . 1 1 70 70 SER C C 13 174.690 0.009 . 1 . . . . 155 S C . 16103 1 727 . 1 1 70 70 SER CA C 13 58.065 0.101 . 1 . . . . 155 S CA . 16103 1 728 . 1 1 70 70 SER CB C 13 64.062 0.216 . 1 . . . . 155 S CB . 16103 1 729 . 1 1 70 70 SER N N 15 119.763 0.054 . 1 . . . . 155 S N . 16103 1 730 . 1 1 71 71 SER H H 1 8.360 0.008 . 1 . . . . 156 S H . 16103 1 731 . 1 1 71 71 SER HA H 1 4.430 0.016 . 1 . . . . 156 S HA . 16103 1 732 . 1 1 71 71 SER HB2 H 1 3.878 0.015 . 2 . . . . 156 S HB2 . 16103 1 733 . 1 1 71 71 SER HB3 H 1 3.730 0.009 . 2 . . . . 156 S HB3 . 16103 1 734 . 1 1 71 71 SER CA C 13 58.491 0.102 . 1 . . . . 156 S CA . 16103 1 735 . 1 1 71 71 SER CB C 13 64.061 0.256 . 1 . . . . 156 S CB . 16103 1 736 . 1 1 71 71 SER N N 15 118.577 0.073 . 1 . . . . 156 S N . 16103 1 737 . 1 1 72 72 GLY H H 1 8.542 0.004 . 1 . . . . 157 G H . 16103 1 738 . 1 1 72 72 GLY HA2 H 1 4.002 0.000 . 2 . . . . 157 G HA2 . 16103 1 739 . 1 1 72 72 GLY HA3 H 1 4.002 0.000 . 2 . . . . 157 G HA3 . 16103 1 740 . 1 1 72 72 GLY CA C 13 45.565 0.047 . 1 . . . . 157 G CA . 16103 1 741 . 1 1 72 72 GLY N N 15 111.540 0.068 . 1 . . . . 157 G N . 16103 1 742 . 1 1 73 73 LYS H H 1 8.369 0.012 . 1 . . . . 158 K H . 16103 1 743 . 1 1 73 73 LYS CA C 13 56.720 0.021 . 1 . . . . 158 K CA . 16103 1 744 . 1 1 73 73 LYS CB C 13 32.915 0.000 . 1 . . . . 158 K CB . 16103 1 745 . 1 1 73 73 LYS CD C 13 29.220 0.000 . 1 . . . . 158 K CD . 16103 1 746 . 1 1 73 73 LYS CE C 13 42.423 0.000 . 1 . . . . 158 K CE . 16103 1 747 . 1 1 73 73 LYS N N 15 120.293 0.063 . 1 . . . . 158 K N . 16103 1 748 . 1 1 74 74 ARG H H 1 8.181 0.009 . 1 . . . . 159 R H . 16103 1 749 . 1 1 74 74 ARG CA C 13 56.148 0.038 . 1 . . . . 159 R CA . 16103 1 750 . 1 1 74 74 ARG CD C 13 42.898 0.000 . 1 . . . . 159 R CD . 16103 1 751 . 1 1 74 74 ARG N N 15 119.343 0.059 . 1 . . . . 159 R N . 16103 1 752 . 1 1 75 75 LYS H H 1 8.443 0.012 . 1 . . . . 160 K H . 16103 1 753 . 1 1 75 75 LYS HA H 1 4.067 0.007 . 1 . . . . 160 K HA . 16103 1 754 . 1 1 75 75 LYS HB2 H 1 1.860 0.006 . 2 . . . . 160 K HB2 . 16103 1 755 . 1 1 75 75 LYS HB3 H 1 1.860 0.006 . 2 . . . . 160 K HB3 . 16103 1 756 . 1 1 75 75 LYS HD2 H 1 1.870 0.015 . 2 . . . . 160 K HD2 . 16103 1 757 . 1 1 75 75 LYS HD3 H 1 1.677 0.008 . 2 . . . . 160 K HD3 . 16103 1 758 . 1 1 75 75 LYS HE2 H 1 2.987 0.009 . 2 . . . . 160 K HE2 . 16103 1 759 . 1 1 75 75 LYS HE3 H 1 2.987 0.009 . 2 . . . . 160 K HE3 . 16103 1 760 . 1 1 75 75 LYS HG2 H 1 1.436 0.005 . 2 . . . . 160 K HG2 . 16103 1 761 . 1 1 75 75 LYS HG3 H 1 1.391 0.002 . 2 . . . . 160 K HG3 . 16103 1 762 . 1 1 75 75 LYS C C 13 176.868 0.002 . 1 . . . . 160 K C . 16103 1 763 . 1 1 75 75 LYS CA C 13 57.711 0.257 . 1 . . . . 160 K CA . 16103 1 764 . 1 1 75 75 LYS CB C 13 31.777 0.213 . 1 . . . . 160 K CB . 16103 1 765 . 1 1 75 75 LYS CD C 13 29.245 0.314 . 1 . . . . 160 K CD . 16103 1 766 . 1 1 75 75 LYS CE C 13 42.134 0.308 . 1 . . . . 160 K CE . 16103 1 767 . 1 1 75 75 LYS CG C 13 24.979 0.343 . 1 . . . . 160 K CG . 16103 1 768 . 1 1 75 75 LYS N N 15 120.467 0.059 . 1 . . . . 160 K N . 16103 1 769 . 1 1 76 76 GLU H H 1 8.693 0.011 . 1 . . . . 161 E H . 16103 1 770 . 1 1 76 76 GLU HA H 1 4.290 0.003 . 1 . . . . 161 E HA . 16103 1 771 . 1 1 76 76 GLU C C 13 176.844 0.031 . 1 . . . . 161 E C . 16103 1 772 . 1 1 76 76 GLU CA C 13 57.294 0.010 . 1 . . . . 161 E CA . 16103 1 773 . 1 1 76 76 GLU CB C 13 29.794 0.120 . 1 . . . . 161 E CB . 16103 1 774 . 1 1 76 76 GLU CG C 13 36.595 0.000 . 1 . . . . 161 E CG . 16103 1 775 . 1 1 76 76 GLU N N 15 118.767 0.066 . 1 . . . . 161 E N . 16103 1 776 . 1 1 77 77 GLY H H 1 8.168 0.006 . 1 . . . . 162 G H . 16103 1 777 . 1 1 77 77 GLY HA2 H 1 4.010 0.015 . 2 . . . . 162 G HA2 . 16103 1 778 . 1 1 77 77 GLY HA3 H 1 3.963 0.012 . 2 . . . . 162 G HA3 . 16103 1 779 . 1 1 77 77 GLY C C 13 173.512 0.006 . 1 . . . . 162 G C . 16103 1 780 . 1 1 77 77 GLY CA C 13 45.362 0.174 . 1 . . . . 162 G CA . 16103 1 781 . 1 1 77 77 GLY N N 15 108.621 0.066 . 1 . . . . 162 G N . 16103 1 782 . 1 1 78 78 ILE H H 1 7.954 0.006 . 1 . . . . 163 I H . 16103 1 783 . 1 1 78 78 ILE HA H 1 4.323 0.010 . 1 . . . . 163 I HA . 16103 1 784 . 1 1 78 78 ILE HB H 1 1.630 0.008 . 1 . . . . 163 I HB . 16103 1 785 . 1 1 78 78 ILE HD11 H 1 0.792 0.008 . 1 . . . . 163 I HD1 . 16103 1 786 . 1 1 78 78 ILE HD12 H 1 0.792 0.008 . 1 . . . . 163 I HD1 . 16103 1 787 . 1 1 78 78 ILE HD13 H 1 0.792 0.008 . 1 . . . . 163 I HD1 . 16103 1 788 . 1 1 78 78 ILE HG12 H 1 0.988 0.006 . 2 . . . . 163 I HG12 . 16103 1 789 . 1 1 78 78 ILE HG13 H 1 1.450 0.008 . 2 . . . . 163 I HG13 . 16103 1 790 . 1 1 78 78 ILE HG21 H 1 0.437 0.007 . 1 . . . . 163 I HG2 . 16103 1 791 . 1 1 78 78 ILE HG22 H 1 0.437 0.007 . 1 . . . . 163 I HG2 . 16103 1 792 . 1 1 78 78 ILE HG23 H 1 0.437 0.007 . 1 . . . . 163 I HG2 . 16103 1 793 . 1 1 78 78 ILE C C 13 175.402 0.002 . 1 . . . . 163 I C . 16103 1 794 . 1 1 78 78 ILE CA C 13 60.632 0.133 . 1 . . . . 163 I CA . 16103 1 795 . 1 1 78 78 ILE CB C 13 39.759 0.337 . 1 . . . . 163 I CB . 16103 1 796 . 1 1 78 78 ILE CD1 C 13 12.883 0.299 . 1 . . . . 163 I CD1 . 16103 1 797 . 1 1 78 78 ILE CG1 C 13 27.699 0.187 . 1 . . . . 163 I CG1 . 16103 1 798 . 1 1 78 78 ILE CG2 C 13 17.505 0.312 . 1 . . . . 163 I CG2 . 16103 1 799 . 1 1 78 78 ILE N N 15 121.604 0.051 . 1 . . . . 163 I N . 16103 1 800 . 1 1 79 79 ILE H H 1 8.514 0.007 . 1 . . . . 164 I H . 16103 1 801 . 1 1 79 79 ILE HA H 1 4.341 0.007 . 1 . . . . 164 I HA . 16103 1 802 . 1 1 79 79 ILE HB H 1 1.750 0.009 . 1 . . . . 164 I HB . 16103 1 803 . 1 1 79 79 ILE HD11 H 1 0.848 0.021 . 1 . . . . 164 I HD1 . 16103 1 804 . 1 1 79 79 ILE HD12 H 1 0.848 0.021 . 1 . . . . 164 I HD1 . 16103 1 805 . 1 1 79 79 ILE HD13 H 1 0.848 0.021 . 1 . . . . 164 I HD1 . 16103 1 806 . 1 1 79 79 ILE HG12 H 1 1.113 0.009 . 2 . . . . 164 I HG12 . 16103 1 807 . 1 1 79 79 ILE HG13 H 1 1.480 0.006 . 2 . . . . 164 I HG13 . 16103 1 808 . 1 1 79 79 ILE HG21 H 1 0.891 0.011 . 1 . . . . 164 I HG2 . 16103 1 809 . 1 1 79 79 ILE HG22 H 1 0.891 0.011 . 1 . . . . 164 I HG2 . 16103 1 810 . 1 1 79 79 ILE HG23 H 1 0.891 0.011 . 1 . . . . 164 I HG2 . 16103 1 811 . 1 1 79 79 ILE C C 13 175.172 0.020 . 1 . . . . 164 I C . 16103 1 812 . 1 1 79 79 ILE CA C 13 60.027 0.134 . 1 . . . . 164 I CA . 16103 1 813 . 1 1 79 79 ILE CB C 13 40.153 0.193 . 1 . . . . 164 I CB . 16103 1 814 . 1 1 79 79 ILE CD1 C 13 13.220 0.204 . 1 . . . . 164 I CD1 . 16103 1 815 . 1 1 79 79 ILE CG1 C 13 27.298 0.131 . 1 . . . . 164 I CG1 . 16103 1 816 . 1 1 79 79 ILE CG2 C 13 17.592 0.313 . 1 . . . . 164 I CG2 . 16103 1 817 . 1 1 79 79 ILE N N 15 127.137 0.053 . 1 . . . . 164 I N . 16103 1 818 . 1 1 80 80 HIS H H 1 8.492 0.009 . 1 . . . . 165 H H . 16103 1 819 . 1 1 80 80 HIS HA H 1 5.676 0.017 . 1 . . . . 165 H HA . 16103 1 820 . 1 1 80 80 HIS HB2 H 1 3.016 0.012 . 2 . . . . 165 H HB2 . 16103 1 821 . 1 1 80 80 HIS HB3 H 1 2.882 0.014 . 2 . . . . 165 H HB3 . 16103 1 822 . 1 1 80 80 HIS HD2 H 1 6.650 0.017 . 1 . . . . 165 H HD2 . 16103 1 823 . 1 1 80 80 HIS HE1 H 1 7.619 0.010 . 1 . . . . 165 H HE1 . 16103 1 824 . 1 1 80 80 HIS C C 13 175.502 0.021 . 1 . . . . 165 H C . 16103 1 825 . 1 1 80 80 HIS CA C 13 57.043 0.090 . 1 . . . . 165 H CA . 16103 1 826 . 1 1 80 80 HIS CB C 13 32.741 0.197 . 1 . . . . 165 H CB . 16103 1 827 . 1 1 80 80 HIS CD2 C 13 116.121 0.000 . 1 . . . . 165 H CD2 . 16103 1 828 . 1 1 80 80 HIS CE1 C 13 137.736 0.081 . 1 . . . . 165 H CE1 . 16103 1 829 . 1 1 80 80 HIS N N 15 125.422 0.058 . 1 . . . . 165 H N . 16103 1 830 . 1 1 81 81 THR H H 1 9.080 0.005 . 1 . . . . 166 T H . 16103 1 831 . 1 1 81 81 THR HA H 1 4.999 0.010 . 1 . . . . 166 T HA . 16103 1 832 . 1 1 81 81 THR HB H 1 3.944 0.010 . 1 . . . . 166 T HB . 16103 1 833 . 1 1 81 81 THR HG21 H 1 1.171 0.007 . 1 . . . . 166 T HG2 . 16103 1 834 . 1 1 81 81 THR HG22 H 1 1.171 0.007 . 1 . . . . 166 T HG2 . 16103 1 835 . 1 1 81 81 THR HG23 H 1 1.171 0.007 . 1 . . . . 166 T HG2 . 16103 1 836 . 1 1 81 81 THR C C 13 171.877 0.001 . 1 . . . . 166 T C . 16103 1 837 . 1 1 81 81 THR CA C 13 59.924 0.169 . 1 . . . . 166 T CA . 16103 1 838 . 1 1 81 81 THR CB C 13 72.243 0.419 . 1 . . . . 166 T CB . 16103 1 839 . 1 1 81 81 THR CG2 C 13 21.933 0.253 . 1 . . . . 166 T CG2 . 16103 1 840 . 1 1 81 81 THR N N 15 117.682 0.052 . 1 . . . . 166 T N . 16103 1 841 . 1 1 82 82 LEU H H 1 8.062 0.006 . 1 . . . . 167 L H . 16103 1 842 . 1 1 82 82 LEU HA H 1 4.350 0.007 . 1 . . . . 167 L HA . 16103 1 843 . 1 1 82 82 LEU HB2 H 1 0.380 0.014 . 2 . . . . 167 L HB2 . 16103 1 844 . 1 1 82 82 LEU HB3 H 1 -1.062 0.012 . 2 . . . . 167 L HB3 . 16103 1 845 . 1 1 82 82 LEU HD11 H 1 0.248 0.009 . 1 . . . . 167 L HD1 . 16103 1 846 . 1 1 82 82 LEU HD12 H 1 0.248 0.009 . 1 . . . . 167 L HD1 . 16103 1 847 . 1 1 82 82 LEU HD13 H 1 0.248 0.009 . 1 . . . . 167 L HD1 . 16103 1 848 . 1 1 82 82 LEU HD21 H 1 0.135 0.016 . 1 . . . . 167 L HD2 . 16103 1 849 . 1 1 82 82 LEU HD22 H 1 0.135 0.016 . 1 . . . . 167 L HD2 . 16103 1 850 . 1 1 82 82 LEU HD23 H 1 0.135 0.016 . 1 . . . . 167 L HD2 . 16103 1 851 . 1 1 82 82 LEU HG H 1 0.744 0.008 . 1 . . . . 167 L HG . 16103 1 852 . 1 1 82 82 LEU C C 13 172.705 0.019 . 1 . . . . 167 L C . 16103 1 853 . 1 1 82 82 LEU CA C 13 53.553 0.148 . 1 . . . . 167 L CA . 16103 1 854 . 1 1 82 82 LEU CB C 13 39.768 0.298 . 1 . . . . 167 L CB . 16103 1 855 . 1 1 82 82 LEU CD1 C 13 23.173 0.221 . 1 . . . . 167 L CD1 . 16103 1 856 . 1 1 82 82 LEU CD2 C 13 26.409 0.229 . 1 . . . . 167 L CD2 . 16103 1 857 . 1 1 82 82 LEU CG C 13 27.002 0.164 . 1 . . . . 167 L CG . 16103 1 858 . 1 1 82 82 LEU N N 15 125.369 0.067 . 1 . . . . 167 L N . 16103 1 859 . 1 1 83 83 ILE H H 1 8.657 0.007 . 1 . . . . 168 I H . 16103 1 860 . 1 1 83 83 ILE HA H 1 4.476 0.014 . 1 . . . . 168 I HA . 16103 1 861 . 1 1 83 83 ILE HB H 1 0.317 0.021 . 1 . . . . 168 I HB . 16103 1 862 . 1 1 83 83 ILE HD11 H 1 0.481 0.009 . 1 . . . . 168 I HD1 . 16103 1 863 . 1 1 83 83 ILE HD12 H 1 0.481 0.009 . 1 . . . . 168 I HD1 . 16103 1 864 . 1 1 83 83 ILE HD13 H 1 0.481 0.009 . 1 . . . . 168 I HD1 . 16103 1 865 . 1 1 83 83 ILE HG12 H 1 0.871 0.010 . 2 . . . . 168 I HG12 . 16103 1 866 . 1 1 83 83 ILE HG13 H 1 0.763 0.006 . 2 . . . . 168 I HG13 . 16103 1 867 . 1 1 83 83 ILE HG21 H 1 0.391 0.010 . 1 . . . . 168 I HG2 . 16103 1 868 . 1 1 83 83 ILE HG22 H 1 0.391 0.010 . 1 . . . . 168 I HG2 . 16103 1 869 . 1 1 83 83 ILE HG23 H 1 0.391 0.010 . 1 . . . . 168 I HG2 . 16103 1 870 . 1 1 83 83 ILE C C 13 175.159 0.023 . 1 . . . . 168 I C . 16103 1 871 . 1 1 83 83 ILE CA C 13 58.529 0.056 . 1 . . . . 168 I CA . 16103 1 872 . 1 1 83 83 ILE CB C 13 37.410 0.147 . 1 . . . . 168 I CB . 16103 1 873 . 1 1 83 83 ILE CD1 C 13 11.944 0.190 . 1 . . . . 168 I CD1 . 16103 1 874 . 1 1 83 83 ILE CG1 C 13 28.136 0.161 . 1 . . . . 168 I CG1 . 16103 1 875 . 1 1 83 83 ILE CG2 C 13 17.921 0.376 . 1 . . . . 168 I CG2 . 16103 1 876 . 1 1 83 83 ILE N N 15 128.042 0.083 . 1 . . . . 168 I N . 16103 1 877 . 1 1 84 84 VAL H H 1 8.464 0.006 . 1 . . . . 169 V H . 16103 1 878 . 1 1 84 84 VAL HA H 1 4.284 0.010 . 1 . . . . 169 V HA . 16103 1 879 . 1 1 84 84 VAL HB H 1 1.668 0.010 . 1 . . . . 169 V HB . 16103 1 880 . 1 1 84 84 VAL HG11 H 1 0.694 0.011 . 1 . . . . 169 V HG1 . 16103 1 881 . 1 1 84 84 VAL HG12 H 1 0.694 0.011 . 1 . . . . 169 V HG1 . 16103 1 882 . 1 1 84 84 VAL HG13 H 1 0.694 0.011 . 1 . . . . 169 V HG1 . 16103 1 883 . 1 1 84 84 VAL HG21 H 1 0.615 0.008 . 1 . . . . 169 V HG2 . 16103 1 884 . 1 1 84 84 VAL HG22 H 1 0.615 0.008 . 1 . . . . 169 V HG2 . 16103 1 885 . 1 1 84 84 VAL HG23 H 1 0.615 0.008 . 1 . . . . 169 V HG2 . 16103 1 886 . 1 1 84 84 VAL C C 13 176.138 0.021 . 1 . . . . 169 V C . 16103 1 887 . 1 1 84 84 VAL CA C 13 61.029 0.171 . 1 . . . . 169 V CA . 16103 1 888 . 1 1 84 84 VAL CB C 13 34.714 0.145 . 1 . . . . 169 V CB . 16103 1 889 . 1 1 84 84 VAL CG1 C 13 20.458 0.255 . 1 . . . . 169 V CG1 . 16103 1 890 . 1 1 84 84 VAL CG2 C 13 20.385 0.180 . 1 . . . . 169 V CG2 . 16103 1 891 . 1 1 84 84 VAL N N 15 124.644 0.089 . 1 . . . . 169 V N . 16103 1 892 . 1 1 85 85 ASP H H 1 9.158 0.008 . 1 . . . . 170 D H . 16103 1 893 . 1 1 85 85 ASP HA H 1 4.362 0.008 . 1 . . . . 170 D HA . 16103 1 894 . 1 1 85 85 ASP HB2 H 1 2.805 0.008 . 2 . . . . 170 D HB2 . 16103 1 895 . 1 1 85 85 ASP HB3 H 1 2.903 0.014 . 2 . . . . 170 D HB3 . 16103 1 896 . 1 1 85 85 ASP C C 13 175.489 0.014 . 1 . . . . 170 D C . 16103 1 897 . 1 1 85 85 ASP CA C 13 55.868 0.084 . 1 . . . . 170 D CA . 16103 1 898 . 1 1 85 85 ASP CB C 13 38.927 0.064 . 1 . . . . 170 D CB . 16103 1 899 . 1 1 85 85 ASP N N 15 129.061 0.057 . 1 . . . . 170 D N . 16103 1 900 . 1 1 86 86 ASN H H 1 8.811 0.007 . 1 . . . . 171 N H . 16103 1 901 . 1 1 86 86 ASN HA H 1 4.053 0.008 . 1 . . . . 171 N HA . 16103 1 902 . 1 1 86 86 ASN HB2 H 1 3.035 0.013 . 2 . . . . 171 N HB2 . 16103 1 903 . 1 1 86 86 ASN HB3 H 1 2.985 0.012 . 2 . . . . 171 N HB3 . 16103 1 904 . 1 1 86 86 ASN HD21 H 1 6.934 0.004 . 2 . . . . 171 N HD21 . 16103 1 905 . 1 1 86 86 ASN HD22 H 1 7.551 0.005 . 2 . . . . 171 N HD22 . 16103 1 906 . 1 1 86 86 ASN C C 13 173.802 0.009 . 1 . . . . 171 N C . 16103 1 907 . 1 1 86 86 ASN CA C 13 55.173 0.216 . 1 . . . . 171 N CA . 16103 1 908 . 1 1 86 86 ASN CB C 13 38.150 0.222 . 1 . . . . 171 N CB . 16103 1 909 . 1 1 86 86 ASN N N 15 108.418 0.029 . 1 . . . . 171 N N . 16103 1 910 . 1 1 86 86 ASN ND2 N 15 112.972 0.090 . 1 . . . . 171 N ND2 . 16103 1 911 . 1 1 87 87 ARG H H 1 7.914 0.005 . 1 . . . . 172 R H . 16103 1 912 . 1 1 87 87 ARG HA H 1 4.597 0.006 . 1 . . . . 172 R HA . 16103 1 913 . 1 1 87 87 ARG HB2 H 1 1.793 0.010 . 2 . . . . 172 R HB2 . 16103 1 914 . 1 1 87 87 ARG HB3 H 1 1.793 0.010 . 2 . . . . 172 R HB3 . 16103 1 915 . 1 1 87 87 ARG HD2 H 1 3.247 0.006 . 2 . . . . 172 R HD2 . 16103 1 916 . 1 1 87 87 ARG HD3 H 1 3.214 0.009 . 2 . . . . 172 R HD3 . 16103 1 917 . 1 1 87 87 ARG HG2 H 1 1.668 0.006 . 2 . . . . 172 R HG2 . 16103 1 918 . 1 1 87 87 ARG HG3 H 1 1.597 0.005 . 2 . . . . 172 R HG3 . 16103 1 919 . 1 1 87 87 ARG C C 13 174.025 0.029 . 1 . . . . 172 R C . 16103 1 920 . 1 1 87 87 ARG CA C 13 54.846 0.145 . 1 . . . . 172 R CA . 16103 1 921 . 1 1 87 87 ARG CB C 13 32.697 0.233 . 1 . . . . 172 R CB . 16103 1 922 . 1 1 87 87 ARG CD C 13 43.554 0.185 . 1 . . . . 172 R CD . 16103 1 923 . 1 1 87 87 ARG CG C 13 27.309 0.303 . 1 . . . . 172 R CG . 16103 1 924 . 1 1 87 87 ARG N N 15 120.988 0.044 . 1 . . . . 172 R N . 16103 1 925 . 1 1 88 88 GLU H H 1 8.534 0.007 . 1 . . . . 173 E H . 16103 1 926 . 1 1 88 88 GLU HA H 1 4.560 0.007 . 1 . . . . 173 E HA . 16103 1 927 . 1 1 88 88 GLU HB2 H 1 1.841 0.006 . 2 . . . . 173 E HB2 . 16103 1 928 . 1 1 88 88 GLU HB3 H 1 1.841 0.006 . 2 . . . . 173 E HB3 . 16103 1 929 . 1 1 88 88 GLU HG2 H 1 2.152 0.006 . 2 . . . . 173 E HG2 . 16103 1 930 . 1 1 88 88 GLU HG3 H 1 1.980 0.055 . 2 . . . . 173 E HG3 . 16103 1 931 . 1 1 88 88 GLU C C 13 176.187 0.027 . 1 . . . . 173 E C . 16103 1 932 . 1 1 88 88 GLU CA C 13 56.044 0.273 . 1 . . . . 173 E CA . 16103 1 933 . 1 1 88 88 GLU CB C 13 30.329 0.241 . 1 . . . . 173 E CB . 16103 1 934 . 1 1 88 88 GLU CG C 13 36.721 0.127 . 1 . . . . 173 E CG . 16103 1 935 . 1 1 88 88 GLU N N 15 123.982 0.070 . 1 . . . . 173 E N . 16103 1 936 . 1 1 89 89 ILE H H 1 8.897 0.009 . 1 . . . . 174 I H . 16103 1 937 . 1 1 89 89 ILE HA H 1 4.666 0.004 . 1 . . . . 174 I HA . 16103 1 938 . 1 1 89 89 ILE HB H 1 1.955 0.009 . 1 . . . . 174 I HB . 16103 1 939 . 1 1 89 89 ILE HD11 H 1 0.667 0.006 . 1 . . . . 174 I HD1 . 16103 1 940 . 1 1 89 89 ILE HD12 H 1 0.667 0.006 . 1 . . . . 174 I HD1 . 16103 1 941 . 1 1 89 89 ILE HD13 H 1 0.667 0.006 . 1 . . . . 174 I HD1 . 16103 1 942 . 1 1 89 89 ILE HG12 H 1 1.610 0.007 . 2 . . . . 174 I HG12 . 16103 1 943 . 1 1 89 89 ILE HG13 H 1 1.031 0.010 . 2 . . . . 174 I HG13 . 16103 1 944 . 1 1 89 89 ILE HG21 H 1 1.181 0.008 . 1 . . . . 174 I HG2 . 16103 1 945 . 1 1 89 89 ILE HG22 H 1 1.181 0.008 . 1 . . . . 174 I HG2 . 16103 1 946 . 1 1 89 89 ILE HG23 H 1 1.181 0.008 . 1 . . . . 174 I HG2 . 16103 1 947 . 1 1 89 89 ILE C C 13 174.110 0.000 . 1 . . . . 174 I C . 16103 1 948 . 1 1 89 89 ILE CA C 13 55.255 0.130 . 1 . . . . 174 I CA . 16103 1 949 . 1 1 89 89 ILE CB C 13 37.851 0.180 . 1 . . . . 174 I CB . 16103 1 950 . 1 1 89 89 ILE CD1 C 13 9.408 0.265 . 1 . . . . 174 I CD1 . 16103 1 951 . 1 1 89 89 ILE CG1 C 13 26.509 0.110 . 1 . . . . 174 I CG1 . 16103 1 952 . 1 1 89 89 ILE CG2 C 13 17.322 0.340 . 1 . . . . 174 I CG2 . 16103 1 953 . 1 1 89 89 ILE N N 15 130.008 0.057 . 1 . . . . 174 I N . 16103 1 954 . 1 1 90 90 PRO HA H 1 4.713 0.010 . 1 . . . . 175 P HA . 16103 1 955 . 1 1 90 90 PRO HB2 H 1 2.394 0.011 . 2 . . . . 175 P HB2 . 16103 1 956 . 1 1 90 90 PRO HB3 H 1 2.027 0.009 . 2 . . . . 175 P HB3 . 16103 1 957 . 1 1 90 90 PRO HD2 H 1 3.998 0.012 . 2 . . . . 175 P HD2 . 16103 1 958 . 1 1 90 90 PRO HD3 H 1 3.910 0.012 . 2 . . . . 175 P HD3 . 16103 1 959 . 1 1 90 90 PRO HG2 H 1 2.239 0.008 . 2 . . . . 175 P HG2 . 16103 1 960 . 1 1 90 90 PRO HG3 H 1 2.108 0.009 . 2 . . . . 175 P HG3 . 16103 1 961 . 1 1 90 90 PRO C C 13 176.956 0.025 . 1 . . . . 175 P C . 16103 1 962 . 1 1 90 90 PRO CA C 13 63.159 0.138 . 1 . . . . 175 P CA . 16103 1 963 . 1 1 90 90 PRO CB C 13 32.428 0.195 . 1 . . . . 175 P CB . 16103 1 964 . 1 1 90 90 PRO CD C 13 51.047 0.281 . 1 . . . . 175 P CD . 16103 1 965 . 1 1 90 90 PRO CG C 13 27.618 0.182 . 1 . . . . 175 P CG . 16103 1 966 . 1 1 91 91 GLU H H 1 8.778 0.008 . 1 . . . . 176 E H . 16103 1 967 . 1 1 91 91 GLU HA H 1 3.910 0.010 . 1 . . . . 176 E HA . 16103 1 968 . 1 1 91 91 GLU HB2 H 1 1.949 0.009 . 2 . . . . 176 E HB2 . 16103 1 969 . 1 1 91 91 GLU HB3 H 1 1.760 0.012 . 2 . . . . 176 E HB3 . 16103 1 970 . 1 1 91 91 GLU HG2 H 1 1.946 0.006 . 2 . . . . 176 E HG2 . 16103 1 971 . 1 1 91 91 GLU HG3 H 1 1.760 0.006 . 2 . . . . 176 E HG3 . 16103 1 972 . 1 1 91 91 GLU C C 13 176.426 0.013 . 1 . . . . 176 E C . 16103 1 973 . 1 1 91 91 GLU CA C 13 56.738 0.313 . 1 . . . . 176 E CA . 16103 1 974 . 1 1 91 91 GLU CB C 13 30.540 0.186 . 1 . . . . 176 E CB . 16103 1 975 . 1 1 91 91 GLU CG C 13 35.992 0.149 . 1 . . . . 176 E CG . 16103 1 976 . 1 1 91 91 GLU N N 15 124.561 0.063 . 1 . . . . 176 E N . 16103 1 977 . 1 1 92 92 LEU H H 1 8.630 0.008 . 1 . . . . 177 L H . 16103 1 978 . 1 1 92 92 LEU HA H 1 4.419 0.011 . 1 . . . . 177 L HA . 16103 1 979 . 1 1 92 92 LEU HB2 H 1 1.598 0.013 . 2 . . . . 177 L HB2 . 16103 1 980 . 1 1 92 92 LEU HB3 H 1 1.424 0.026 . 2 . . . . 177 L HB3 . 16103 1 981 . 1 1 92 92 LEU HD11 H 1 0.921 0.007 . 1 . . . . 177 L HD1 . 16103 1 982 . 1 1 92 92 LEU HD12 H 1 0.921 0.007 . 1 . . . . 177 L HD1 . 16103 1 983 . 1 1 92 92 LEU HD13 H 1 0.921 0.007 . 1 . . . . 177 L HD1 . 16103 1 984 . 1 1 92 92 LEU HD21 H 1 0.863 0.019 . 1 . . . . 177 L HD2 . 16103 1 985 . 1 1 92 92 LEU HD22 H 1 0.863 0.019 . 1 . . . . 177 L HD2 . 16103 1 986 . 1 1 92 92 LEU HD23 H 1 0.863 0.019 . 1 . . . . 177 L HD2 . 16103 1 987 . 1 1 92 92 LEU HG H 1 1.487 0.002 . 1 . . . . 177 L HG . 16103 1 988 . 1 1 92 92 LEU C C 13 177.162 0.011 . 1 . . . . 177 L C . 16103 1 989 . 1 1 92 92 LEU CA C 13 55.350 0.120 . 1 . . . . 177 L CA . 16103 1 990 . 1 1 92 92 LEU CB C 13 42.390 0.191 . 1 . . . . 177 L CB . 16103 1 991 . 1 1 92 92 LEU CD1 C 13 25.102 0.141 . 1 . . . . 177 L CD1 . 16103 1 992 . 1 1 92 92 LEU CD2 C 13 24.101 0.328 . 1 . . . . 177 L CD2 . 16103 1 993 . 1 1 92 92 LEU CG C 13 27.463 0.130 . 1 . . . . 177 L CG . 16103 1 994 . 1 1 92 92 LEU N N 15 126.683 0.045 . 1 . . . . 177 L N . 16103 1 995 . 1 1 93 93 THR H H 1 8.375 0.008 . 1 . . . . 178 T H . 16103 1 996 . 1 1 93 93 THR HA H 1 4.359 0.015 . 1 . . . . 178 T HA . 16103 1 997 . 1 1 93 93 THR HB H 1 4.246 0.013 . 1 . . . . 178 T HB . 16103 1 998 . 1 1 93 93 THR HG21 H 1 1.163 0.011 . 1 . . . . 178 T HG2 . 16103 1 999 . 1 1 93 93 THR HG22 H 1 1.163 0.011 . 1 . . . . 178 T HG2 . 16103 1 1000 . 1 1 93 93 THR HG23 H 1 1.163 0.011 . 1 . . . . 178 T HG2 . 16103 1 1001 . 1 1 93 93 THR C C 13 173.589 0.010 . 1 . . . . 178 T C . 16103 1 1002 . 1 1 93 93 THR CA C 13 61.621 0.131 . 1 . . . . 178 T CA . 16103 1 1003 . 1 1 93 93 THR CB C 13 69.724 0.048 . 1 . . . . 178 T CB . 16103 1 1004 . 1 1 93 93 THR CG2 C 13 21.286 0.181 . 1 . . . . 178 T CG2 . 16103 1 1005 . 1 1 93 93 THR N N 15 119.699 0.056 . 1 . . . . 178 T N . 16103 1 1006 . 1 1 94 94 GLN H H 1 7.922 0.013 . 1 . . . . 179 Q H . 16103 1 1007 . 1 1 94 94 GLN HA H 1 4.174 0.008 . 1 . . . . 179 Q HA . 16103 1 1008 . 1 1 94 94 GLN HB2 H 1 1.900 0.008 . 2 . . . . 179 Q HB2 . 16103 1 1009 . 1 1 94 94 GLN HB3 H 1 2.079 0.010 . 2 . . . . 179 Q HB3 . 16103 1 1010 . 1 1 94 94 GLN HE21 H 1 6.783 0.005 . 2 . . . . 179 Q HE21 . 16103 1 1011 . 1 1 94 94 GLN HE22 H 1 7.547 0.004 . 2 . . . . 179 Q HE22 . 16103 1 1012 . 1 1 94 94 GLN HG2 H 1 2.240 0.007 . 2 . . . . 179 Q HG2 . 16103 1 1013 . 1 1 94 94 GLN HG3 H 1 2.240 0.007 . 2 . . . . 179 Q HG3 . 16103 1 1014 . 1 1 94 94 GLN C C 13 180.309 0.000 . 1 . . . . 179 Q C . 16103 1 1015 . 1 1 94 94 GLN CA C 13 57.213 0.110 . 1 . . . . 179 Q CA . 16103 1 1016 . 1 1 94 94 GLN CB C 13 30.610 0.204 . 1 . . . . 179 Q CB . 16103 1 1017 . 1 1 94 94 GLN CG C 13 34.264 0.186 . 1 . . . . 179 Q CG . 16103 1 1018 . 1 1 94 94 GLN N N 15 127.258 0.048 . 1 . . . . 179 Q N . 16103 1 1019 . 1 1 94 94 GLN NE2 N 15 112.068 0.139 . 1 . . . . 179 Q NE2 . 16103 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_HN_RDC _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode HN_RDC _RDC_list.Entry_ID 16103 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 499.9547527 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 2 '3D HNCO' . . . 16103 1 9 '3D HNCO' . . . 16103 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 12 12 THR N N 15 . . 1 1 12 12 THR H H 1 . 7.650 . . 0.8 . . . . . . . . . . . 16103 1 2 DHN . 1 1 13 13 SER N N 15 . . 1 1 13 13 SER H H 1 . 15.064 . . 0.8 . . . . . . . . . . . 16103 1 3 DHN . 1 1 14 14 THR N N 15 . . 1 1 14 14 THR H H 1 . 16.714 . . 0.8 . . . . . . . . . . . 16103 1 4 DHN . 1 1 15 15 TRP N N 15 . . 1 1 15 15 TRP H H 1 . 9.294 . . 0.8 . . . . . . . . . . . 16103 1 5 DHN . 1 1 16 16 VAL N N 15 . . 1 1 16 16 VAL H H 1 . 9.468 . . 0.8 . . . . . . . . . . . 16103 1 6 DHN . 1 1 18 18 ARG N N 15 . . 1 1 18 18 ARG H H 1 . -2.976 . . 0.8 . . . . . . . . . . . 16103 1 7 DHN . 1 1 19 19 LEU N N 15 . . 1 1 19 19 LEU H H 1 . -12.396 . . 0.8 . . . . . . . . . . . 16103 1 8 DHN . 1 1 22 22 GLU N N 15 . . 1 1 22 22 GLU H H 1 . -15.080 . . 0.8 . . . . . . . . . . . 16103 1 9 DHN . 1 1 23 23 ASP N N 15 . . 1 1 23 23 ASP H H 1 . -9.436 . . 0.8 . . . . . . . . . . . 16103 1 10 DHN . 1 1 24 24 LEU N N 15 . . 1 1 24 24 LEU H H 1 . -3.136 . . 0.8 . . . . . . . . . . . 16103 1 11 DHN . 1 1 25 25 ARG N N 15 . . 1 1 25 25 ARG H H 1 . 8.372 . . 0.8 . . . . . . . . . . . 16103 1 12 DHN . 1 1 26 26 VAL N N 15 . . 1 1 26 26 VAL H H 1 . 4.942 . . 0.8 . . . . . . . . . . . 16103 1 13 DHN . 1 1 28 28 LEU N N 15 . . 1 1 28 28 LEU H H 1 . 9.350 . . 0.8 . . . . . . . . . . . 16103 1 14 DHN . 1 1 29 29 GLU N N 15 . . 1 1 29 29 GLU H H 1 . 17.988 . . 0.8 . . . . . . . . . . . 16103 1 15 DHN . 1 1 30 30 LYS N N 15 . . 1 1 30 30 LYS H H 1 . -1.704 . . 0.8 . . . . . . . . . . . 16103 1 16 DHN . 1 1 31 31 ASP N N 15 . . 1 1 31 31 ASP H H 1 . -13.724 . . 0.8 . . . . . . . . . . . 16103 1 17 DHN . 1 1 32 32 THR N N 15 . . 1 1 32 32 THR H H 1 . -12.760 . . 0.8 . . . . . . . . . . . 16103 1 18 DHN . 1 1 33 33 MET N N 15 . . 1 1 33 33 MET H H 1 . 10.252 . . 0.8 . . . . . . . . . . . 16103 1 19 DHN . 1 1 34 34 ASP N N 15 . . 1 1 34 34 ASP H H 1 . 13.168 . . 0.8 . . . . . . . . . . . 16103 1 20 DHN . 1 1 35 35 VAL N N 15 . . 1 1 35 35 VAL H H 1 . 15.372 . . 0.8 . . . . . . . . . . . 16103 1 21 DHN . 1 1 36 36 TRP N N 15 . . 1 1 36 36 TRP H H 1 . 17.958 . . 0.8 . . . . . . . . . . . 16103 1 22 DHN . 1 1 37 37 CYS N N 15 . . 1 1 37 37 CYS H H 1 . 4.956 . . 0.8 . . . . . . . . . . . 16103 1 23 DHN . 1 1 38 38 ASN N N 15 . . 1 1 38 38 ASN H H 1 . 11.452 . . 0.8 . . . . . . . . . . . 16103 1 24 DHN . 1 1 40 40 GLN N N 15 . . 1 1 40 40 GLN H H 1 . -9.108 . . 0.8 . . . . . . . . . . . 16103 1 25 DHN . 1 1 41 41 LYS N N 15 . . 1 1 41 41 LYS H H 1 . -4.832 . . 0.8 . . . . . . . . . . . 16103 1 26 DHN . 1 1 43 43 GLU N N 15 . . 1 1 43 43 GLU H H 1 . 10.382 . . 0.8 . . . . . . . . . . . 16103 1 27 DHN . 1 1 44 44 THR N N 15 . . 1 1 44 44 THR H H 1 . -7.636 . . 0.8 . . . . . . . . . . . 16103 1 28 DHN . 1 1 45 45 ALA N N 15 . . 1 1 45 45 ALA H H 1 . -6.942 . . 0.8 . . . . . . . . . . . 16103 1 29 DHN . 1 1 47 47 GLU N N 15 . . 1 1 47 47 GLU H H 1 . -1.138 . . 0.8 . . . . . . . . . . . 16103 1 30 DHN . 1 1 49 49 VAL N N 15 . . 1 1 49 49 VAL H H 1 . 1.900 . . 0.8 . . . . . . . . . . . 16103 1 31 DHN . 1 1 50 50 ASP N N 15 . . 1 1 50 50 ASP H H 1 . 5.542 . . 0.8 . . . . . . . . . . . 16103 1 32 DHN . 1 1 51 51 ASP N N 15 . . 1 1 51 51 ASP H H 1 . 7.508 . . 0.8 . . . . . . . . . . . 16103 1 33 DHN . 1 1 52 52 GLY N N 15 . . 1 1 52 52 GLY H H 1 . 4.812 . . 0.8 . . . . . . . . . . . 16103 1 34 DHN . 1 1 53 53 THR N N 15 . . 1 1 53 53 THR H H 1 . 3.152 . . 0.8 . . . . . . . . . . . 16103 1 35 DHN . 1 1 54 54 GLU N N 15 . . 1 1 54 54 GLU H H 1 . -3.002 . . 0.8 . . . . . . . . . . . 16103 1 36 DHN . 1 1 55 55 THR N N 15 . . 1 1 55 55 THR H H 1 . 3.436 . . 0.8 . . . . . . . . . . . 16103 1 37 DHN . 1 1 56 56 HIS N N 15 . . 1 1 56 56 HIS H H 1 . -6.900 . . 0.8 . . . . . . . . . . . 16103 1 38 DHN . 1 1 57 57 PHE N N 15 . . 1 1 57 57 PHE H H 1 . -7.538 . . 0.8 . . . . . . . . . . . 16103 1 39 DHN . 1 1 58 58 SER N N 15 . . 1 1 58 58 SER H H 1 . -4.918 . . 0.8 . . . . . . . . . . . 16103 1 40 DHN . 1 1 59 59 VAL N N 15 . . 1 1 59 59 VAL H H 1 . -11.866 . . 0.8 . . . . . . . . . . . 16103 1 41 DHN . 1 1 60 60 GLY N N 15 . . 1 1 60 60 GLY H H 1 . -9.494 . . 0.8 . . . . . . . . . . . 16103 1 42 DHN . 1 1 63 63 ASP N N 15 . . 1 1 63 63 ASP H H 1 . -9.248 . . 0.8 . . . . . . . . . . . 16103 1 43 DHN . 1 1 64 64 CYS N N 15 . . 1 1 64 64 CYS H H 1 . 1.528 . . 0.8 . . . . . . . . . . . 16103 1 44 DHN . 1 1 65 65 TYR N N 15 . . 1 1 65 65 TYR H H 1 . -2.036 . . 0.8 . . . . . . . . . . . 16103 1 45 DHN . 1 1 66 66 ILE N N 15 . . 1 1 66 66 ILE H H 1 . .006 . . 0.8 . . . . . . . . . . . 16103 1 46 DHN . 1 1 67 67 LYS N N 15 . . 1 1 67 67 LYS H H 1 . -9.060 . . 0.8 . . . . . . . . . . . 16103 1 47 DHN . 1 1 68 68 ALA N N 15 . . 1 1 68 68 ALA H H 1 . 1.382 . . 0.8 . . . . . . . . . . . 16103 1 48 DHN . 1 1 69 69 VAL N N 15 . . 1 1 69 69 VAL H H 1 . -10.268 . . 0.8 . . . . . . . . . . . 16103 1 49 DHN . 1 1 70 70 SER N N 15 . . 1 1 70 70 SER H H 1 . -4.526 . . 0.8 . . . . . . . . . . . 16103 1 50 DHN . 1 1 76 76 GLU N N 15 . . 1 1 76 76 GLU H H 1 . -.764 . . 0.8 . . . . . . . . . . . 16103 1 51 DHN . 1 1 77 77 GLY N N 15 . . 1 1 77 77 GLY H H 1 . -4.278 . . 0.8 . . . . . . . . . . . 16103 1 52 DHN . 1 1 78 78 ILE N N 15 . . 1 1 78 78 ILE H H 1 . -10.268 . . 0.8 . . . . . . . . . . . 16103 1 53 DHN . 1 1 79 79 ILE N N 15 . . 1 1 79 79 ILE H H 1 . -14.770 . . 0.8 . . . . . . . . . . . 16103 1 54 DHN . 1 1 80 80 HIS N N 15 . . 1 1 80 80 HIS H H 1 . -2.874 . . 0.8 . . . . . . . . . . . 16103 1 55 DHN . 1 1 81 81 THR N N 15 . . 1 1 81 81 THR H H 1 . -8.942 . . 0.8 . . . . . . . . . . . 16103 1 56 DHN . 1 1 82 82 LEU N N 15 . . 1 1 82 82 LEU H H 1 . .390 . . 0.8 . . . . . . . . . . . 16103 1 57 DHN . 1 1 83 83 ILE N N 15 . . 1 1 83 83 ILE H H 1 . -6.628 . . 0.8 . . . . . . . . . . . 16103 1 58 DHN . 1 1 84 84 VAL N N 15 . . 1 1 84 84 VAL H H 1 . 2.266 . . 0.8 . . . . . . . . . . . 16103 1 59 DHN . 1 1 85 85 ASP N N 15 . . 1 1 85 85 ASP H H 1 . -2.874 . . 0.8 . . . . . . . . . . . 16103 1 60 DHN . 1 1 86 86 ASN N N 15 . . 1 1 86 86 ASN H H 1 . -7.346 . . 0.8 . . . . . . . . . . . 16103 1 61 DHN . 1 1 87 87 ARG N N 15 . . 1 1 87 87 ARG H H 1 . 2.552 . . 0.8 . . . . . . . . . . . 16103 1 62 DHN . 1 1 88 88 GLU N N 15 . . 1 1 88 88 GLU H H 1 . -6.998 . . 0.8 . . . . . . . . . . . 16103 1 63 DHN . 1 1 89 89 ILE N N 15 . . 1 1 89 89 ILE H H 1 . -7.664 . . 0.8 . . . . . . . . . . . 16103 1 64 DHN . 1 1 91 91 GLU N N 15 . . 1 1 91 91 GLU H H 1 . 1.784 . . 0.8 . . . . . . . . . . . 16103 1 65 DHN . 1 1 92 92 LEU N N 15 . . 1 1 92 92 LEU H H 1 . 6.110 . . 0.8 . . . . . . . . . . . 16103 1 66 DHN . 1 1 93 93 THR N N 15 . . 1 1 93 93 THR H H 1 . -3.840 . . 0.8 . . . . . . . . . . . 16103 1 67 DHN . 1 1 94 94 GLN N N 15 . . 1 1 94 94 GLN H H 1 . 1.804 . . 0.8 . . . . . . . . . . . 16103 1 stop_ save_