data_6171 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6171 _Entry.Title ; Solution structure of the second complement control protein (CCP) module of the GABA(B)R1a receptor, Pro-119 trans conformer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-04-02 _Entry.Accession_date 2004-04-02 _Entry.Last_release_date 2004-09-07 _Entry.Original_release_date 2004-09-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 S. Blein . C. . 6171 2 D. Uhrin . . . 6171 3 B. Smith . O. . 6171 4 J. White . H. . 6171 5 P. Barlow . N. . 6171 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6171 coupling_constants 1 6171 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 459 6171 '13C chemical shifts' 230 6171 '15N chemical shifts' 72 6171 'coupling constants' 20 6171 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 . . 2004-09-07 2004-04-02 original author . 6171 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6171 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15304491 _Citation.Full_citation . _Citation.Title 'Structural analysis of the CCP modules of the GABAB receptor 1a: Only one of the two CCP modules is compactly folded' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 279 _Citation.Journal_issue 46 _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 48292 _Citation.Page_last 48306 _Citation.Year 2004 _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 S. Blein . C. . 6171 1 2 R. Ginham . . . 6171 1 3 D. Uhrin . . . 6171 1 4 B. Smith . O. . 6171 1 5 D. Soares . C. . 6171 1 6 S. Veltel . . . 6171 1 7 R. McIlhinney . J. . 6171 1 8 J. White . H. . 6171 1 9 P. Barlow . N. . 6171 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'GABA(B) receptor' 6171 1 'cis-trans isomerization' 6171 1 'CCP module' 6171 1 'sushi domain' 6171 1 'short consensus repeat' 6171 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Gamma-aminobutyric _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Gamma-aminobutyric _Assembly.Entry_ID 6171 _Assembly.ID 1 _Assembly.Name 'Gamma-aminobutyric acid type B receptor, subunit 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6171 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Gamma-aminobutyric acid type B receptor' 1 $Gamma-aminobutyric . . . native . . . . . 6171 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 53 53 SG . . . . . . . . . . 6171 1 2 disulfide single . 1 . 1 CYS 39 39 SG . 1 . 1 CYS 65 65 SG . . . . . . . . . . 6171 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1SRZ . . . . . . 6171 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Gamma-aminobutyric acid type B receptor, subunit 1' system 6171 1 'Gamma-aminobutyric acid type B receptor' abbreviation 6171 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Gamma-aminobutyric _Entity.Sf_category entity _Entity.Sf_framecode Gamma-aminobutyric _Entity.Entry_ID 6171 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Gamma-aminobutyric acid type B receptor, subunit 1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EAEFVRICSKSYLTLENGKV FLTGGDLPALDGARVEFRCD PDFHLVGSSRSVCSQGQWST PKPHCQVN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 6166 . Gamma_B . . . . . 100.00 68 100.00 100.00 1.69e-42 . . . . 6171 1 2 no PDB 1SRZ . "Solution Structure Of The Second Complement Control Protein (Ccp) Module Of The Gaba(B)r1a Receptor, Pro-119 Trans Conformer" . . . . . 100.00 68 100.00 100.00 1.69e-42 . . . . 6171 1 3 no PDB 1SS2 . "Solution Structure Of The Second Complement Control Protein (Ccp) Module Of The Gaba(B)r1a Receptor, Pro-119 Cis Conformer" . . . . . 100.00 68 100.00 100.00 1.69e-42 . . . . 6171 1 4 no EMBL CAA71398 . "GABA-BR1a receptor [Rattus norvegicus]" . . . . . 94.12 960 100.00 100.00 4.14e-36 . . . . 6171 1 5 no EMBL CAE84069 . "gamma-aminobutyric acid (GABA) B receptor 1 [Rattus norvegicus]" . . . . . 94.12 960 100.00 100.00 4.14e-36 . . . . 6171 1 6 no EMBL CAH40831 . "GABA-BR1h receptor [Rattus norvegicus]" . . . . . 94.12 203 100.00 100.00 1.57e-37 . . . . 6171 1 7 no EMBL CAH40832 . "GABA-BR1i receptor [Rattus norvegicus]" . . . . . 91.18 206 100.00 100.00 1.57e-36 . . . . 6171 1 8 no EMBL CAL91172 . "GABA-B1j [Rattus norvegicus]" . . . . . 91.18 229 100.00 100.00 1.55e-35 . . . . 6171 1 9 no GB AAD19656 . "GABAb receptor subtype 1a [Rattus norvegicus]" . . . . . 94.12 960 100.00 100.00 4.14e-36 . . . . 6171 1 10 no GB AAD19658 . "GABAb receptor subtype 1c form a [Rattus norvegicus]" . . . . . 94.12 991 100.00 100.00 3.95e-36 . . . . 6171 1 11 no GB AAK69540 . "GABA type B receptor 1f [Rattus norvegicus]" . . . . . 91.18 984 100.00 100.00 1.10e-34 . . . . 6171 1 12 no GB AAL26807 . "GABA B receptor 1g [Rattus norvegicus]" . . . . . 91.18 239 100.00 100.00 2.99e-36 . . . . 6171 1 13 no GB EDL84628 . "gamma-aminobutyric acid (GABA) B receptor 1, isoform CRA_a [Rattus norvegicus]" . . . . . 91.18 984 100.00 100.00 1.10e-34 . . . . 6171 1 14 no REF NP_112290 . "gamma-aminobutyric acid type B receptor subunit 1 precursor [Rattus norvegicus]" . . . . . 94.12 960 100.00 100.00 4.14e-36 . . . . 6171 1 15 no REF XP_006255941 . "PREDICTED: gamma-aminobutyric acid type B receptor subunit 1 isoform X1 [Rattus norvegicus]" . . . . . 94.12 991 100.00 100.00 3.95e-36 . . . . 6171 1 16 no REF XP_008770922 . "PREDICTED: gamma-aminobutyric acid type B receptor subunit 1 isoform X2 [Rattus norvegicus]" . . . . . 91.18 984 100.00 100.00 1.10e-34 . . . . 6171 1 17 no SP Q9Z0U4 . "RecName: Full=Gamma-aminobutyric acid type B receptor subunit 1; Short=GABA-B receptor 1; Short=GABA-B-R1; Short=GABA-BR1; Shor" . . . . . 94.12 991 100.00 100.00 3.95e-36 . . . . 6171 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Gamma-aminobutyric acid type B receptor, subunit 1' common 6171 1 'Gamma-aminobutyric acid type B receptor, subunit 1' abbreviation 6171 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 92 GLU . 6171 1 2 93 ALA . 6171 1 3 94 GLU . 6171 1 4 95 PHE . 6171 1 5 96 VAL . 6171 1 6 97 ARG . 6171 1 7 98 ILE . 6171 1 8 99 CYS . 6171 1 9 100 SER . 6171 1 10 101 LYS . 6171 1 11 102 SER . 6171 1 12 103 TYR . 6171 1 13 104 LEU . 6171 1 14 105 THR . 6171 1 15 106 LEU . 6171 1 16 107 GLU . 6171 1 17 108 ASN . 6171 1 18 109 GLY . 6171 1 19 110 LYS . 6171 1 20 111 VAL . 6171 1 21 112 PHE . 6171 1 22 113 LEU . 6171 1 23 114 THR . 6171 1 24 115 GLY . 6171 1 25 116 GLY . 6171 1 26 117 ASP . 6171 1 27 118 LEU . 6171 1 28 119 PRO . 6171 1 29 120 ALA . 6171 1 30 121 LEU . 6171 1 31 122 ASP . 6171 1 32 123 GLY . 6171 1 33 124 ALA . 6171 1 34 125 ARG . 6171 1 35 126 VAL . 6171 1 36 127 GLU . 6171 1 37 128 PHE . 6171 1 38 129 ARG . 6171 1 39 130 CYS . 6171 1 40 131 ASP . 6171 1 41 132 PRO . 6171 1 42 133 ASP . 6171 1 43 134 PHE . 6171 1 44 135 HIS . 6171 1 45 136 LEU . 6171 1 46 137 VAL . 6171 1 47 138 GLY . 6171 1 48 139 SER . 6171 1 49 140 SER . 6171 1 50 141 ARG . 6171 1 51 142 SER . 6171 1 52 143 VAL . 6171 1 53 144 CYS . 6171 1 54 145 SER . 6171 1 55 146 GLN . 6171 1 56 147 GLY . 6171 1 57 148 GLN . 6171 1 58 149 TRP . 6171 1 59 150 SER . 6171 1 60 151 THR . 6171 1 61 152 PRO . 6171 1 62 153 LYS . 6171 1 63 154 PRO . 6171 1 64 155 HIS . 6171 1 65 156 CYS . 6171 1 66 157 GLN . 6171 1 67 158 VAL . 6171 1 68 159 ASN . 6171 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLU 1 1 6171 1 . ALA 2 2 6171 1 . GLU 3 3 6171 1 . PHE 4 4 6171 1 . VAL 5 5 6171 1 . ARG 6 6 6171 1 . ILE 7 7 6171 1 . CYS 8 8 6171 1 . SER 9 9 6171 1 . LYS 10 10 6171 1 . SER 11 11 6171 1 . TYR 12 12 6171 1 . LEU 13 13 6171 1 . THR 14 14 6171 1 . LEU 15 15 6171 1 . GLU 16 16 6171 1 . ASN 17 17 6171 1 . GLY 18 18 6171 1 . LYS 19 19 6171 1 . VAL 20 20 6171 1 . PHE 21 21 6171 1 . LEU 22 22 6171 1 . THR 23 23 6171 1 . GLY 24 24 6171 1 . GLY 25 25 6171 1 . ASP 26 26 6171 1 . LEU 27 27 6171 1 . PRO 28 28 6171 1 . ALA 29 29 6171 1 . LEU 30 30 6171 1 . ASP 31 31 6171 1 . GLY 32 32 6171 1 . ALA 33 33 6171 1 . ARG 34 34 6171 1 . VAL 35 35 6171 1 . GLU 36 36 6171 1 . PHE 37 37 6171 1 . ARG 38 38 6171 1 . CYS 39 39 6171 1 . ASP 40 40 6171 1 . PRO 41 41 6171 1 . ASP 42 42 6171 1 . PHE 43 43 6171 1 . HIS 44 44 6171 1 . LEU 45 45 6171 1 . VAL 46 46 6171 1 . GLY 47 47 6171 1 . SER 48 48 6171 1 . SER 49 49 6171 1 . ARG 50 50 6171 1 . SER 51 51 6171 1 . VAL 52 52 6171 1 . CYS 53 53 6171 1 . SER 54 54 6171 1 . GLN 55 55 6171 1 . GLY 56 56 6171 1 . GLN 57 57 6171 1 . TRP 58 58 6171 1 . SER 59 59 6171 1 . THR 60 60 6171 1 . PRO 61 61 6171 1 . LYS 62 62 6171 1 . PRO 63 63 6171 1 . HIS 64 64 6171 1 . CYS 65 65 6171 1 . GLN 66 66 6171 1 . VAL 67 67 6171 1 . ASN 68 68 6171 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 6171 _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 $Gamma-aminobutyric . 10116 . . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 6171 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 6171 _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 $Gamma-aminobutyric . 'recombinant technology' 'fungal yeast' 'P. pastoris' . . fungal yeast KM71 . . . . . . . . . . . . plasmid . . PPICZALPHA . . . . . . 6171 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6171 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Gamma-aminobutyric acid type B receptor, subunit 1' '[U-15N; U-13C]' . . 1 $Gamma-aminobutyric . . 1 . . mM . . . . 6171 1 2 'deuterated sodium acetate buffer' . . . . . . . 20 . . mM . . . . 6171 1 3 H2O . . . . . . . 90 . . % . . . . 6171 1 4 D2O . . . . . . . 10 . . % . . . . 6171 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6171 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4 . pH 6171 1 temperature 310 . K 6171 1 pressure 1 . atm 6171 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6171 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6171 1 stop_ save_ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 6171 _Software.ID 2 _Software.Name AZARA _Software.Version 2.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6171 2 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 6171 _Software.ID 3 _Software.Name ANSIG _Software.Version 3.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6171 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6171 _Software.ID 4 _Software.Name CNS _Software.Version 1.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6171 4 refinement 6171 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6171 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6171 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 800 . . . 6171 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 6171 _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 '3D 13C-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6171 1 2 '3D 15N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6171 1 3 HNHA . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6171 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6171 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 H2O protons . . . . ppm 4.766 internal direct 1.0 internal . . 1 $entry_citation . . 1 $entry_citation 6171 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6171 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6171 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6171 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6171 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLU CA C 13 55.7441 0.1890 . . . . . . 92 . . . 6171 1 2 . 1 1 1 1 GLU CB C 13 30.1111 0.1400 . . . . . . 92 . . . 6171 1 3 . 1 1 1 1 GLU CG C 13 35.3798 0.2250 . . . . . . 92 . . . 6171 1 4 . 1 1 1 1 GLU HA H 1 4.0401 0.0070 . . . . . . 92 . . . 6171 1 5 . 1 1 1 1 GLU HB2 H 1 2.1159 0.0320 . . . . . . 92 . . . 6171 1 6 . 1 1 1 1 GLU HB3 H 1 2.0948 0.0270 . . . . . . 92 . . . 6171 1 7 . 1 1 1 1 GLU HG2 H 1 2.4169 0.0230 . . . . . . 92 . . . 6171 1 8 . 1 1 1 1 GLU HG3 H 1 2.4169 0.0230 . . . . . . 92 . . . 6171 1 9 . 1 1 2 2 ALA CA C 13 52.6277 0.1350 . . . . . . 93 . . . 6171 1 10 . 1 1 2 2 ALA CB C 13 19.3063 0.1870 . . . . . . 93 . . . 6171 1 11 . 1 1 2 2 ALA HA H 1 4.3090 0.0160 . . . . . . 93 . . . 6171 1 12 . 1 1 2 2 ALA HB1 H 1 1.3428 0.0170 . . . . . . 93 . . . 6171 1 13 . 1 1 2 2 ALA HB2 H 1 1.3428 0.0170 . . . . . . 93 . . . 6171 1 14 . 1 1 2 2 ALA HB3 H 1 1.3428 0.0170 . . . . . . 93 . . . 6171 1 15 . 1 1 2 2 ALA H H 1 8.6569 0.0060 . . . . . . 93 . . . 6171 1 16 . 1 1 2 2 ALA N N 15 126.1970 0.0000 . . . . . . 93 . . . 6171 1 17 . 1 1 3 3 GLU CA C 13 56.5002 0.1700 . . . . . . 94 . . . 6171 1 18 . 1 1 3 3 GLU CB C 13 30.0895 0.2320 . . . . . . 94 . . . 6171 1 19 . 1 1 3 3 GLU CG C 13 35.3414 0.3030 . . . . . . 94 . . . 6171 1 20 . 1 1 3 3 GLU HA H 1 4.2285 0.0170 . . . . . . 94 . . . 6171 1 21 . 1 1 3 3 GLU HB2 H 1 1.9051 0.0530 . . . . . . 94 . . . 6171 1 22 . 1 1 3 3 GLU HB3 H 1 1.8782 0.0560 . . . . . . 94 . . . 6171 1 23 . 1 1 3 3 GLU HG2 H 1 2.2394 0.0390 . . . . . . 94 . . . 6171 1 24 . 1 1 3 3 GLU HG3 H 1 2.2140 0.0330 . . . . . . 94 . . . 6171 1 25 . 1 1 3 3 GLU H H 1 8.3538 0.0100 . . . . . . 94 . . . 6171 1 26 . 1 1 3 3 GLU N N 15 120.7947 0.0800 . . . . . . 94 . . . 6171 1 27 . 1 1 4 4 PHE CA C 13 57.4009 0.1760 . . . . . . 95 . . . 6171 1 28 . 1 1 4 4 PHE CB C 13 39.6964 0.1730 . . . . . . 95 . . . 6171 1 29 . 1 1 4 4 PHE CD1 C 13 131.9493 0.0730 . . . . . . 95 . . . 6171 1 30 . 1 1 4 4 PHE CD2 C 13 131.9493 0.0730 . . . . . . 95 . . . 6171 1 31 . 1 1 4 4 PHE CE1 C 13 131.5760 0.0000 . . . . . . 95 . . . 6171 1 32 . 1 1 4 4 PHE CE2 C 13 131.5760 0.0000 . . . . . . 95 . . . 6171 1 33 . 1 1 4 4 PHE HA H 1 4.6518 0.0230 . . . . . . 95 . . . 6171 1 34 . 1 1 4 4 PHE HB2 H 1 3.1013 0.0160 . . . . . . 95 . . . 6171 1 35 . 1 1 4 4 PHE HB3 H 1 3.0059 0.0230 . . . . . . 95 . . . 6171 1 36 . 1 1 4 4 PHE HD1 H 1 7.2250 0.0060 . . . . . . 95 . . . 6171 1 37 . 1 1 4 4 PHE HD2 H 1 7.2250 0.0060 . . . . . . 95 . . . 6171 1 38 . 1 1 4 4 PHE HE1 H 1 7.3300 0.0060 . . . . . . 95 . . . 6171 1 39 . 1 1 4 4 PHE HE2 H 1 7.3300 0.0060 . . . . . . 95 . . . 6171 1 40 . 1 1 4 4 PHE H H 1 8.1489 0.0200 . . . . . . 95 . . . 6171 1 41 . 1 1 4 4 PHE N N 15 121.4153 0.0300 . . . . . . 95 . . . 6171 1 42 . 1 1 5 5 VAL CA C 13 62.2299 0.1610 . . . . . . 96 . . . 6171 1 43 . 1 1 5 5 VAL CB C 13 33.0208 0.2200 . . . . . . 96 . . . 6171 1 44 . 1 1 5 5 VAL CG1 C 13 21.0177 0.1660 . . . . . . 96 . . . 6171 1 45 . 1 1 5 5 VAL CG2 C 13 21.0177 0.1660 . . . . . . 96 . . . 6171 1 46 . 1 1 5 5 VAL HA H 1 4.0145 0.0200 . . . . . . 96 . . . 6171 1 47 . 1 1 5 5 VAL HB H 1 1.9455 0.0170 . . . . . . 96 . . . 6171 1 48 . 1 1 5 5 VAL HG11 H 1 0.8649 0.0240 . . . . . . 96 . . . 6171 1 49 . 1 1 5 5 VAL HG12 H 1 0.8649 0.0240 . . . . . . 96 . . . 6171 1 50 . 1 1 5 5 VAL HG13 H 1 0.8649 0.0240 . . . . . . 96 . . . 6171 1 51 . 1 1 5 5 VAL HG21 H 1 0.8566 0.0320 . . . . . . 96 . . . 6171 1 52 . 1 1 5 5 VAL HG22 H 1 0.8566 0.0320 . . . . . . 96 . . . 6171 1 53 . 1 1 5 5 VAL HG23 H 1 0.8566 0.0320 . . . . . . 96 . . . 6171 1 54 . 1 1 5 5 VAL H H 1 7.9035 0.0240 . . . . . . 96 . . . 6171 1 55 . 1 1 5 5 VAL N N 15 122.6818 0.1920 . . . . . . 96 . . . 6171 1 56 . 1 1 6 6 ARG CA C 13 55.8795 0.1830 . . . . . . 97 . . . 6171 1 57 . 1 1 6 6 ARG CB C 13 30.8897 0.2490 . . . . . . 97 . . . 6171 1 58 . 1 1 6 6 ARG CD C 13 43.7380 0.1950 . . . . . . 97 . . . 6171 1 59 . 1 1 6 6 ARG CG C 13 27.3430 0.2190 . . . . . . 97 . . . 6171 1 60 . 1 1 6 6 ARG HA H 1 4.3372 0.0160 . . . . . . 97 . . . 6171 1 61 . 1 1 6 6 ARG HB2 H 1 1.7459 0.0220 . . . . . . 97 . . . 6171 1 62 . 1 1 6 6 ARG HB3 H 1 1.6374 0.0320 . . . . . . 97 . . . 6171 1 63 . 1 1 6 6 ARG HD2 H 1 3.1612 0.0140 . . . . . . 97 . . . 6171 1 64 . 1 1 6 6 ARG HD3 H 1 3.1612 0.0140 . . . . . . 97 . . . 6171 1 65 . 1 1 6 6 ARG HG2 H 1 1.6062 0.0480 . . . . . . 97 . . . 6171 1 66 . 1 1 6 6 ARG HG3 H 1 1.5890 0.0550 . . . . . . 97 . . . 6171 1 67 . 1 1 6 6 ARG H H 1 8.1822 0.0230 . . . . . . 97 . . . 6171 1 68 . 1 1 6 6 ARG N N 15 126.2003 0.1250 . . . . . . 97 . . . 6171 1 69 . 1 1 7 7 ILE CA C 13 59.7950 0.4340 . . . . . . 98 . . . 6171 1 70 . 1 1 7 7 ILE CB C 13 41.1897 0.1610 . . . . . . 98 . . . 6171 1 71 . 1 1 7 7 ILE CD1 C 13 13.7409 0.1060 . . . . . . 98 . . . 6171 1 72 . 1 1 7 7 ILE CG1 C 13 27.0749 0.2100 . . . . . . 98 . . . 6171 1 73 . 1 1 7 7 ILE CG2 C 13 17.1456 0.0830 . . . . . . 98 . . . 6171 1 74 . 1 1 7 7 ILE HA H 1 4.3646 0.0400 . . . . . . 98 . . . 6171 1 75 . 1 1 7 7 ILE HB H 1 1.6698 0.0270 . . . . . . 98 . . . 6171 1 76 . 1 1 7 7 ILE HD11 H 1 0.8370 0.0300 . . . . . . 98 . . . 6171 1 77 . 1 1 7 7 ILE HD12 H 1 0.8370 0.0300 . . . . . . 98 . . . 6171 1 78 . 1 1 7 7 ILE HD13 H 1 0.8370 0.0300 . . . . . . 98 . . . 6171 1 79 . 1 1 7 7 ILE HG12 H 1 1.3810 0.0190 . . . . . . 98 . . . 6171 1 80 . 1 1 7 7 ILE HG13 H 1 1.0261 0.0190 . . . . . . 98 . . . 6171 1 81 . 1 1 7 7 ILE HG21 H 1 0.8501 0.0230 . . . . . . 98 . . . 6171 1 82 . 1 1 7 7 ILE HG22 H 1 0.8501 0.0230 . . . . . . 98 . . . 6171 1 83 . 1 1 7 7 ILE HG23 H 1 0.8501 0.0230 . . . . . . 98 . . . 6171 1 84 . 1 1 7 7 ILE H H 1 7.9144 0.0380 . . . . . . 98 . . . 6171 1 85 . 1 1 7 7 ILE N N 15 121.6451 0.0770 . . . . . . 98 . . . 6171 1 86 . 1 1 8 8 CYS CA C 13 56.7097 0.1870 . . . . . . 99 . . . 6171 1 87 . 1 1 8 8 CYS CB C 13 43.7900 0.2160 . . . . . . 99 . . . 6171 1 88 . 1 1 8 8 CYS HA H 1 3.5033 0.0170 . . . . . . 99 . . . 6171 1 89 . 1 1 8 8 CYS HB2 H 1 2.4371 0.0140 . . . . . . 99 . . . 6171 1 90 . 1 1 8 8 CYS HB3 H 1 1.8027 0.0190 . . . . . . 99 . . . 6171 1 91 . 1 1 8 8 CYS H H 1 7.6480 0.0240 . . . . . . 99 . . . 6171 1 92 . 1 1 8 8 CYS N N 15 124.4136 0.1230 . . . . . . 99 . . . 6171 1 93 . 1 1 9 9 SER CA C 13 59.2127 0.1650 . . . . . . 100 . . . 6171 1 94 . 1 1 9 9 SER CB C 13 64.4655 0.1950 . . . . . . 100 . . . 6171 1 95 . 1 1 9 9 SER HA H 1 4.3557 0.0400 . . . . . . 100 . . . 6171 1 96 . 1 1 9 9 SER HB2 H 1 4.0177 0.0200 . . . . . . 100 . . . 6171 1 97 . 1 1 9 9 SER HB3 H 1 4.0177 0.0200 . . . . . . 100 . . . 6171 1 98 . 1 1 9 9 SER H H 1 8.3461 0.0240 . . . . . . 100 . . . 6171 1 99 . 1 1 9 9 SER N N 15 114.4125 0.1180 . . . . . . 100 . . . 6171 1 100 . 1 1 10 10 LYS CA C 13 58.2915 0.1530 . . . . . . 101 . . . 6171 1 101 . 1 1 10 10 LYS CB C 13 31.5754 0.3400 . . . . . . 101 . . . 6171 1 102 . 1 1 10 10 LYS CD C 13 29.2817 0.2610 . . . . . . 101 . . . 6171 1 103 . 1 1 10 10 LYS CE C 13 42.3247 0.0380 . . . . . . 101 . . . 6171 1 104 . 1 1 10 10 LYS CG C 13 26.1444 0.1220 . . . . . . 101 . . . 6171 1 105 . 1 1 10 10 LYS HA H 1 4.2748 0.0120 . . . . . . 101 . . . 6171 1 106 . 1 1 10 10 LYS HB2 H 1 2.1236 0.0210 . . . . . . 101 . . . 6171 1 107 . 1 1 10 10 LYS HB3 H 1 1.9402 0.0250 . . . . . . 101 . . . 6171 1 108 . 1 1 10 10 LYS HD2 H 1 1.7603 0.0110 . . . . . . 101 . . . 6171 1 109 . 1 1 10 10 LYS HD3 H 1 1.6796 0.0080 . . . . . . 101 . . . 6171 1 110 . 1 1 10 10 LYS HE2 H 1 3.0130 0.0170 . . . . . . 101 . . . 6171 1 111 . 1 1 10 10 LYS HE3 H 1 3.0130 0.0170 . . . . . . 101 . . . 6171 1 112 . 1 1 10 10 LYS HG2 H 1 1.7264 0.0170 . . . . . . 101 . . . 6171 1 113 . 1 1 10 10 LYS HG3 H 1 1.4980 0.0190 . . . . . . 101 . . . 6171 1 114 . 1 1 10 10 LYS H H 1 9.0807 0.0240 . . . . . . 101 . . . 6171 1 115 . 1 1 10 10 LYS N N 15 127.4974 0.0710 . . . . . . 101 . . . 6171 1 116 . 1 1 11 11 SER CA C 13 60.9109 0.3520 . . . . . . 102 . . . 6171 1 117 . 1 1 11 11 SER CB C 13 63.0489 0.3870 . . . . . . 102 . . . 6171 1 118 . 1 1 11 11 SER HA H 1 4.2905 0.0150 . . . . . . 102 . . . 6171 1 119 . 1 1 11 11 SER HB2 H 1 4.0510 0.0170 . . . . . . 102 . . . 6171 1 120 . 1 1 11 11 SER HB3 H 1 4.0510 0.0170 . . . . . . 102 . . . 6171 1 121 . 1 1 11 11 SER H H 1 8.7494 0.0270 . . . . . . 102 . . . 6171 1 122 . 1 1 11 11 SER N N 15 118.9737 0.0500 . . . . . . 102 . . . 6171 1 123 . 1 1 12 12 TYR CA C 13 60.4139 0.1860 . . . . . . 103 . . . 6171 1 124 . 1 1 12 12 TYR CB C 13 38.5154 0.2130 . . . . . . 103 . . . 6171 1 125 . 1 1 12 12 TYR CD1 C 13 131.1851 0.0010 . . . . . . 103 . . . 6171 1 126 . 1 1 12 12 TYR CD2 C 13 131.1851 0.0010 . . . . . . 103 . . . 6171 1 127 . 1 1 12 12 TYR CE1 C 13 117.6835 0.0530 . . . . . . 103 . . . 6171 1 128 . 1 1 12 12 TYR CE2 C 13 117.6835 0.0530 . . . . . . 103 . . . 6171 1 129 . 1 1 12 12 TYR HA H 1 3.9714 0.0160 . . . . . . 103 . . . 6171 1 130 . 1 1 12 12 TYR HB2 H 1 2.4381 0.0170 . . . . . . 103 . . . 6171 1 131 . 1 1 12 12 TYR HB3 H 1 2.2226 0.0160 . . . . . . 103 . . . 6171 1 132 . 1 1 12 12 TYR HD1 H 1 6.4546 0.0140 . . . . . . 103 . . . 6171 1 133 . 1 1 12 12 TYR HD2 H 1 6.4546 0.0140 . . . . . . 103 . . . 6171 1 134 . 1 1 12 12 TYR HE1 H 1 6.7267 0.0180 . . . . . . 103 . . . 6171 1 135 . 1 1 12 12 TYR HE2 H 1 6.7267 0.0180 . . . . . . 103 . . . 6171 1 136 . 1 1 12 12 TYR H H 1 7.1408 0.0190 . . . . . . 103 . . . 6171 1 137 . 1 1 12 12 TYR N N 15 123.0764 0.0850 . . . . . . 103 . . . 6171 1 138 . 1 1 13 13 LEU CA C 13 55.4090 0.1910 . . . . . . 104 . . . 6171 1 139 . 1 1 13 13 LEU CB C 13 40.6619 0.1420 . . . . . . 104 . . . 6171 1 140 . 1 1 13 13 LEU CD1 C 13 25.2824 0.0540 . . . . . . 104 . . . 6171 1 141 . 1 1 13 13 LEU CD2 C 13 23.4442 0.1040 . . . . . . 104 . . . 6171 1 142 . 1 1 13 13 LEU CG C 13 28.5516 0.2410 . . . . . . 104 . . . 6171 1 143 . 1 1 13 13 LEU HA H 1 4.1790 0.0130 . . . . . . 104 . . . 6171 1 144 . 1 1 13 13 LEU HB2 H 1 1.8640 0.0470 . . . . . . 104 . . . 6171 1 145 . 1 1 13 13 LEU HB3 H 1 1.8393 0.0360 . . . . . . 104 . . . 6171 1 146 . 1 1 13 13 LEU HD11 H 1 1.0413 0.0260 . . . . . . 104 . . . 6171 1 147 . 1 1 13 13 LEU HD12 H 1 1.0413 0.0260 . . . . . . 104 . . . 6171 1 148 . 1 1 13 13 LEU HD13 H 1 1.0413 0.0260 . . . . . . 104 . . . 6171 1 149 . 1 1 13 13 LEU HD21 H 1 0.8525 0.0160 . . . . . . 104 . . . 6171 1 150 . 1 1 13 13 LEU HD22 H 1 0.8525 0.0160 . . . . . . 104 . . . 6171 1 151 . 1 1 13 13 LEU HD23 H 1 0.8525 0.0160 . . . . . . 104 . . . 6171 1 152 . 1 1 13 13 LEU HG H 1 1.7233 0.0110 . . . . . . 104 . . . 6171 1 153 . 1 1 13 13 LEU H H 1 7.3389 0.0140 . . . . . . 104 . . . 6171 1 154 . 1 1 13 13 LEU N N 15 112.1435 0.0600 . . . . . . 104 . . . 6171 1 155 . 1 1 14 14 THR CA C 13 60.6888 0.2250 . . . . . . 105 . . . 6171 1 156 . 1 1 14 14 THR CB C 13 71.5257 0.4180 . . . . . . 105 . . . 6171 1 157 . 1 1 14 14 THR CG2 C 13 21.3024 0.1870 . . . . . . 105 . . . 6171 1 158 . 1 1 14 14 THR HA H 1 4.2434 0.0140 . . . . . . 105 . . . 6171 1 159 . 1 1 14 14 THR HB H 1 3.9305 0.0140 . . . . . . 105 . . . 6171 1 160 . 1 1 14 14 THR HG21 H 1 1.0842 0.0140 . . . . . . 105 . . . 6171 1 161 . 1 1 14 14 THR HG22 H 1 1.0842 0.0140 . . . . . . 105 . . . 6171 1 162 . 1 1 14 14 THR HG23 H 1 1.0842 0.0140 . . . . . . 105 . . . 6171 1 163 . 1 1 14 14 THR H H 1 7.2910 0.0160 . . . . . . 105 . . . 6171 1 164 . 1 1 14 14 THR N N 15 111.6303 0.0330 . . . . . . 105 . . . 6171 1 165 . 1 1 15 15 LEU CA C 13 53.3384 0.1230 . . . . . . 106 . . . 6171 1 166 . 1 1 15 15 LEU CB C 13 45.6531 0.1930 . . . . . . 106 . . . 6171 1 167 . 1 1 15 15 LEU CD1 C 13 27.3573 0.1090 . . . . . . 106 . . . 6171 1 168 . 1 1 15 15 LEU CD2 C 13 24.0467 0.0740 . . . . . . 106 . . . 6171 1 169 . 1 1 15 15 LEU CG C 13 26.5282 0.1670 . . . . . . 106 . . . 6171 1 170 . 1 1 15 15 LEU HA H 1 4.3891 0.0350 . . . . . . 106 . . . 6171 1 171 . 1 1 15 15 LEU HB2 H 1 1.3431 0.0210 . . . . . . 106 . . . 6171 1 172 . 1 1 15 15 LEU HB3 H 1 0.9456 0.0280 . . . . . . 106 . . . 6171 1 173 . 1 1 15 15 LEU HD11 H 1 0.6404 0.0320 . . . . . . 106 . . . 6171 1 174 . 1 1 15 15 LEU HD12 H 1 0.6404 0.0320 . . . . . . 106 . . . 6171 1 175 . 1 1 15 15 LEU HD13 H 1 0.6404 0.0320 . . . . . . 106 . . . 6171 1 176 . 1 1 15 15 LEU HD21 H 1 0.4778 0.0210 . . . . . . 106 . . . 6171 1 177 . 1 1 15 15 LEU HD22 H 1 0.4778 0.0210 . . . . . . 106 . . . 6171 1 178 . 1 1 15 15 LEU HD23 H 1 0.4778 0.0210 . . . . . . 106 . . . 6171 1 179 . 1 1 15 15 LEU HG H 1 1.0923 0.0180 . . . . . . 106 . . . 6171 1 180 . 1 1 15 15 LEU H H 1 8.4608 0.0150 . . . . . . 106 . . . 6171 1 181 . 1 1 15 15 LEU N N 15 125.1391 0.1340 . . . . . . 106 . . . 6171 1 182 . 1 1 16 16 GLU CA C 13 58.0434 0.1510 . . . . . . 107 . . . 6171 1 183 . 1 1 16 16 GLU CB C 13 28.9429 0.1770 . . . . . . 107 . . . 6171 1 184 . 1 1 16 16 GLU CG C 13 35.8507 0.1210 . . . . . . 107 . . . 6171 1 185 . 1 1 16 16 GLU HA H 1 3.8954 0.0160 . . . . . . 107 . . . 6171 1 186 . 1 1 16 16 GLU HB2 H 1 1.8358 0.0370 . . . . . . 107 . . . 6171 1 187 . 1 1 16 16 GLU HB3 H 1 1.7888 0.0520 . . . . . . 107 . . . 6171 1 188 . 1 1 16 16 GLU HG2 H 1 2.2140 0.0270 . . . . . . 107 . . . 6171 1 189 . 1 1 16 16 GLU HG3 H 1 2.2140 0.0270 . . . . . . 107 . . . 6171 1 190 . 1 1 16 16 GLU H H 1 8.7011 0.0300 . . . . . . 107 . . . 6171 1 191 . 1 1 16 16 GLU N N 15 130.1500 0.0740 . . . . . . 107 . . . 6171 1 192 . 1 1 17 17 ASN CA C 13 55.6494 0.1110 . . . . . . 108 . . . 6171 1 193 . 1 1 17 17 ASN CB C 13 36.2597 0.1660 . . . . . . 108 . . . 6171 1 194 . 1 1 17 17 ASN HA H 1 3.7637 0.0160 . . . . . . 108 . . . 6171 1 195 . 1 1 17 17 ASN HB2 H 1 1.9793 0.0160 . . . . . . 108 . . . 6171 1 196 . 1 1 17 17 ASN HB3 H 1 1.0835 0.0220 . . . . . . 108 . . . 6171 1 197 . 1 1 17 17 ASN HD21 H 1 7.4547 0.0300 . . . . . . 108 . . . 6171 1 198 . 1 1 17 17 ASN HD22 H 1 6.8153 0.0210 . . . . . . 108 . . . 6171 1 199 . 1 1 17 17 ASN H H 1 8.9479 0.0240 . . . . . . 108 . . . 6171 1 200 . 1 1 17 17 ASN N N 15 118.1581 0.0570 . . . . . . 108 . . . 6171 1 201 . 1 1 17 17 ASN ND2 N 15 116.4826 0.0040 . . . . . . 108 . . . 6171 1 202 . 1 1 18 18 GLY CA C 13 46.4138 0.1330 . . . . . . 109 . . . 6171 1 203 . 1 1 18 18 GLY HA2 H 1 4.3443 0.0170 . . . . . . 109 . . . 6171 1 204 . 1 1 18 18 GLY HA3 H 1 3.8748 0.0110 . . . . . . 109 . . . 6171 1 205 . 1 1 18 18 GLY H H 1 7.5654 0.0270 . . . . . . 109 . . . 6171 1 206 . 1 1 18 18 GLY N N 15 103.2916 0.0590 . . . . . . 109 . . . 6171 1 207 . 1 1 19 19 LYS CA C 13 54.7908 0.3130 . . . . . . 110 . . . 6171 1 208 . 1 1 19 19 LYS CB C 13 37.6945 0.1590 . . . . . . 110 . . . 6171 1 209 . 1 1 19 19 LYS CD C 13 29.1632 0.0970 . . . . . . 110 . . . 6171 1 210 . 1 1 19 19 LYS CE C 13 42.4315 0.1010 . . . . . . 110 . . . 6171 1 211 . 1 1 19 19 LYS CG C 13 24.9369 0.1420 . . . . . . 110 . . . 6171 1 212 . 1 1 19 19 LYS HA H 1 4.5965 0.0210 . . . . . . 110 . . . 6171 1 213 . 1 1 19 19 LYS HB2 H 1 1.5141 0.0130 . . . . . . 110 . . . 6171 1 214 . 1 1 19 19 LYS HB3 H 1 1.5141 0.0130 . . . . . . 110 . . . 6171 1 215 . 1 1 19 19 LYS HD2 H 1 1.6910 0.0430 . . . . . . 110 . . . 6171 1 216 . 1 1 19 19 LYS HD3 H 1 1.6112 0.0200 . . . . . . 110 . . . 6171 1 217 . 1 1 19 19 LYS HE2 H 1 2.9467 0.0140 . . . . . . 110 . . . 6171 1 218 . 1 1 19 19 LYS HE3 H 1 2.9467 0.0140 . . . . . . 110 . . . 6171 1 219 . 1 1 19 19 LYS HG2 H 1 1.3184 0.0230 . . . . . . 110 . . . 6171 1 220 . 1 1 19 19 LYS HG3 H 1 1.2352 0.0250 . . . . . . 110 . . . 6171 1 221 . 1 1 19 19 LYS H H 1 9.0093 0.0160 . . . . . . 110 . . . 6171 1 222 . 1 1 19 19 LYS N N 15 121.0380 0.0830 . . . . . . 110 . . . 6171 1 223 . 1 1 20 20 VAL CA C 13 60.9618 0.2020 . . . . . . 111 . . . 6171 1 224 . 1 1 20 20 VAL CB C 13 34.4257 0.1720 . . . . . . 111 . . . 6171 1 225 . 1 1 20 20 VAL CG1 C 13 21.6765 0.1510 . . . . . . 111 . . . 6171 1 226 . 1 1 20 20 VAL CG2 C 13 21.3817 0.2330 . . . . . . 111 . . . 6171 1 227 . 1 1 20 20 VAL HA H 1 4.5450 0.0300 . . . . . . 111 . . . 6171 1 228 . 1 1 20 20 VAL HB H 1 1.6192 0.0190 . . . . . . 111 . . . 6171 1 229 . 1 1 20 20 VAL HG11 H 1 0.7438 0.0250 . . . . . . 111 . . . 6171 1 230 . 1 1 20 20 VAL HG12 H 1 0.7438 0.0250 . . . . . . 111 . . . 6171 1 231 . 1 1 20 20 VAL HG13 H 1 0.7438 0.0250 . . . . . . 111 . . . 6171 1 232 . 1 1 20 20 VAL HG21 H 1 0.6100 0.0210 . . . . . . 111 . . . 6171 1 233 . 1 1 20 20 VAL HG22 H 1 0.6100 0.0210 . . . . . . 111 . . . 6171 1 234 . 1 1 20 20 VAL HG23 H 1 0.6100 0.0210 . . . . . . 111 . . . 6171 1 235 . 1 1 20 20 VAL H H 1 7.8333 0.0170 . . . . . . 111 . . . 6171 1 236 . 1 1 20 20 VAL N N 15 119.5382 0.1310 . . . . . . 111 . . . 6171 1 237 . 1 1 21 21 PHE CA C 13 56.5166 0.1320 . . . . . . 112 . . . 6171 1 238 . 1 1 21 21 PHE CB C 13 39.9386 0.2280 . . . . . . 112 . . . 6171 1 239 . 1 1 21 21 PHE CD1 C 13 131.9242 0.0920 . . . . . . 112 . . . 6171 1 240 . 1 1 21 21 PHE CD2 C 13 131.9242 0.0920 . . . . . . 112 . . . 6171 1 241 . 1 1 21 21 PHE CE1 C 13 131.0295 0.1380 . . . . . . 112 . . . 6171 1 242 . 1 1 21 21 PHE CE2 C 13 131.0295 0.1380 . . . . . . 112 . . . 6171 1 243 . 1 1 21 21 PHE CZ C 13 129.3957 0.0520 . . . . . . 112 . . . 6171 1 244 . 1 1 21 21 PHE HA H 1 4.7501 0.0220 . . . . . . 112 . . . 6171 1 245 . 1 1 21 21 PHE HB2 H 1 3.0473 0.0100 . . . . . . 112 . . . 6171 1 246 . 1 1 21 21 PHE HB3 H 1 2.8977 0.0120 . . . . . . 112 . . . 6171 1 247 . 1 1 21 21 PHE HD1 H 1 7.1501 0.0080 . . . . . . 112 . . . 6171 1 248 . 1 1 21 21 PHE HD2 H 1 7.1501 0.0080 . . . . . . 112 . . . 6171 1 249 . 1 1 21 21 PHE HE1 H 1 7.1697 0.0240 . . . . . . 112 . . . 6171 1 250 . 1 1 21 21 PHE HE2 H 1 7.1697 0.0240 . . . . . . 112 . . . 6171 1 251 . 1 1 21 21 PHE H H 1 8.9665 0.0150 . . . . . . 112 . . . 6171 1 252 . 1 1 21 21 PHE HZ H 1 7.1963 0.0050 . . . . . . 112 . . . 6171 1 253 . 1 1 21 21 PHE N N 15 127.7805 0.0780 . . . . . . 112 . . . 6171 1 254 . 1 1 22 22 LEU CA C 13 54.5414 0.1590 . . . . . . 113 . . . 6171 1 255 . 1 1 22 22 LEU CB C 13 44.9700 0.0740 . . . . . . 113 . . . 6171 1 256 . 1 1 22 22 LEU CD1 C 13 26.7007 0.0730 . . . . . . 113 . . . 6171 1 257 . 1 1 22 22 LEU CD2 C 13 24.0786 0.1120 . . . . . . 113 . . . 6171 1 258 . 1 1 22 22 LEU CG C 13 27.6176 0.0630 . . . . . . 113 . . . 6171 1 259 . 1 1 22 22 LEU HA H 1 5.0543 0.0210 . . . . . . 113 . . . 6171 1 260 . 1 1 22 22 LEU HB2 H 1 1.8856 0.0290 . . . . . . 113 . . . 6171 1 261 . 1 1 22 22 LEU HB3 H 1 1.2867 0.0390 . . . . . . 113 . . . 6171 1 262 . 1 1 22 22 LEU HD11 H 1 0.9324 0.0630 . . . . . . 113 . . . 6171 1 263 . 1 1 22 22 LEU HD12 H 1 0.9324 0.0630 . . . . . . 113 . . . 6171 1 264 . 1 1 22 22 LEU HD13 H 1 0.9324 0.0630 . . . . . . 113 . . . 6171 1 265 . 1 1 22 22 LEU HD21 H 1 0.8869 0.0540 . . . . . . 113 . . . 6171 1 266 . 1 1 22 22 LEU HD22 H 1 0.8869 0.0540 . . . . . . 113 . . . 6171 1 267 . 1 1 22 22 LEU HD23 H 1 0.8869 0.0540 . . . . . . 113 . . . 6171 1 268 . 1 1 22 22 LEU HG H 1 1.3490 0.0390 . . . . . . 113 . . . 6171 1 269 . 1 1 22 22 LEU H H 1 8.7627 0.0210 . . . . . . 113 . . . 6171 1 270 . 1 1 22 22 LEU N N 15 130.5940 0.0110 . . . . . . 113 . . . 6171 1 271 . 1 1 23 23 THR CA C 13 62.1135 0.2000 . . . . . . 114 . . . 6171 1 272 . 1 1 23 23 THR CB C 13 70.6181 0.3180 . . . . . . 114 . . . 6171 1 273 . 1 1 23 23 THR CG2 C 13 21.4264 0.1560 . . . . . . 114 . . . 6171 1 274 . 1 1 23 23 THR HA H 1 4.5628 0.0150 . . . . . . 114 . . . 6171 1 275 . 1 1 23 23 THR HB H 1 4.0723 0.0130 . . . . . . 114 . . . 6171 1 276 . 1 1 23 23 THR HG21 H 1 1.2573 0.0220 . . . . . . 114 . . . 6171 1 277 . 1 1 23 23 THR HG22 H 1 1.2573 0.0220 . . . . . . 114 . . . 6171 1 278 . 1 1 23 23 THR HG23 H 1 1.2573 0.0220 . . . . . . 114 . . . 6171 1 279 . 1 1 23 23 THR H H 1 9.3735 0.0180 . . . . . . 114 . . . 6171 1 280 . 1 1 23 23 THR N N 15 124.3640 0.0000 . . . . . . 114 . . . 6171 1 281 . 1 1 24 24 GLY CA C 13 45.9444 0.1780 . . . . . . 115 . . . 6171 1 282 . 1 1 24 24 GLY HA2 H 1 4.1511 0.0170 . . . . . . 115 . . . 6171 1 283 . 1 1 24 24 GLY HA3 H 1 3.8922 0.0120 . . . . . . 115 . . . 6171 1 284 . 1 1 24 24 GLY H H 1 8.9055 0.0210 . . . . . . 115 . . . 6171 1 285 . 1 1 24 24 GLY N N 15 113.5430 0.0000 . . . . . . 115 . . . 6171 1 286 . 1 1 25 25 GLY CA C 13 46.6885 0.1490 . . . . . . 116 . . . 6171 1 287 . 1 1 25 25 GLY HA2 H 1 3.7686 0.0270 . . . . . . 116 . . . 6171 1 288 . 1 1 25 25 GLY HA3 H 1 3.7686 0.0270 . . . . . . 116 . . . 6171 1 289 . 1 1 25 25 GLY H H 1 8.4488 0.0270 . . . . . . 116 . . . 6171 1 290 . 1 1 25 25 GLY N N 15 106.5493 0.0110 . . . . . . 116 . . . 6171 1 291 . 1 1 26 26 ASP CA C 13 53.3487 0.1770 . . . . . . 117 . . . 6171 1 292 . 1 1 26 26 ASP CB C 13 40.2495 0.1440 . . . . . . 117 . . . 6171 1 293 . 1 1 26 26 ASP HA H 1 4.6088 0.0130 . . . . . . 117 . . . 6171 1 294 . 1 1 26 26 ASP HB2 H 1 2.6933 0.0150 . . . . . . 117 . . . 6171 1 295 . 1 1 26 26 ASP HB3 H 1 2.6933 0.0150 . . . . . . 117 . . . 6171 1 296 . 1 1 26 26 ASP H H 1 8.5005 0.0120 . . . . . . 117 . . . 6171 1 297 . 1 1 26 26 ASP N N 15 116.9220 0.0000 . . . . . . 117 . . . 6171 1 298 . 1 1 27 27 LEU CA C 13 53.7378 0.2330 . . . . . . 118 . . . 6171 1 299 . 1 1 27 27 LEU CB C 13 40.6881 0.1290 . . . . . . 118 . . . 6171 1 300 . 1 1 27 27 LEU CD1 C 13 22.5424 0.0390 . . . . . . 118 . . . 6171 1 301 . 1 1 27 27 LEU CD2 C 13 22.5424 0.0390 . . . . . . 118 . . . 6171 1 302 . 1 1 27 27 LEU CG C 13 24.7640 0.0000 . . . . . . 118 . . . 6171 1 303 . 1 1 27 27 LEU HA H 1 4.4460 0.0200 . . . . . . 118 . . . 6171 1 304 . 1 1 27 27 LEU HB2 H 1 1.6028 0.0190 . . . . . . 118 . . . 6171 1 305 . 1 1 27 27 LEU HB3 H 1 1.4667 0.0160 . . . . . . 118 . . . 6171 1 306 . 1 1 27 27 LEU HD11 H 1 0.8979 0.0170 . . . . . . 118 . . . 6171 1 307 . 1 1 27 27 LEU HD12 H 1 0.8979 0.0170 . . . . . . 118 . . . 6171 1 308 . 1 1 27 27 LEU HD13 H 1 0.8979 0.0170 . . . . . . 118 . . . 6171 1 309 . 1 1 27 27 LEU HD21 H 1 0.8979 0.0170 . . . . . . 118 . . . 6171 1 310 . 1 1 27 27 LEU HD22 H 1 0.8979 0.0170 . . . . . . 118 . . . 6171 1 311 . 1 1 27 27 LEU HD23 H 1 0.8979 0.0170 . . . . . . 118 . . . 6171 1 312 . 1 1 27 27 LEU HG H 1 1.4155 0.0170 . . . . . . 118 . . . 6171 1 313 . 1 1 27 27 LEU H H 1 7.7265 0.0180 . . . . . . 118 . . . 6171 1 314 . 1 1 27 27 LEU N N 15 124.0990 0.0000 . . . . . . 118 . . . 6171 1 315 . 1 1 28 28 PRO CA C 13 64.3405 0.2710 . . . . . . 119 . . . 6171 1 316 . 1 1 28 28 PRO CB C 13 31.3838 0.2620 . . . . . . 119 . . . 6171 1 317 . 1 1 28 28 PRO CD C 13 50.7049 0.0830 . . . . . . 119 . . . 6171 1 318 . 1 1 28 28 PRO CG C 13 27.8124 0.2850 . . . . . . 119 . . . 6171 1 319 . 1 1 28 28 PRO HA H 1 4.2755 0.0120 . . . . . . 119 . . . 6171 1 320 . 1 1 28 28 PRO HB2 H 1 2.2641 0.0150 . . . . . . 119 . . . 6171 1 321 . 1 1 28 28 PRO HB3 H 1 1.9343 0.0170 . . . . . . 119 . . . 6171 1 322 . 1 1 28 28 PRO HD2 H 1 3.8987 0.0240 . . . . . . 119 . . . 6171 1 323 . 1 1 28 28 PRO HD3 H 1 3.7041 0.0570 . . . . . . 119 . . . 6171 1 324 . 1 1 28 28 PRO HG2 H 1 2.1748 0.0180 . . . . . . 119 . . . 6171 1 325 . 1 1 28 28 PRO HG3 H 1 2.0457 0.0190 . . . . . . 119 . . . 6171 1 326 . 1 1 29 29 ALA CA C 13 53.5848 0.0920 . . . . . . 120 . . . 6171 1 327 . 1 1 29 29 ALA CB C 13 18.0098 0.2440 . . . . . . 120 . . . 6171 1 328 . 1 1 29 29 ALA HA H 1 3.9337 0.0160 . . . . . . 120 . . . 6171 1 329 . 1 1 29 29 ALA HB1 H 1 1.3933 0.0140 . . . . . . 120 . . . 6171 1 330 . 1 1 29 29 ALA HB2 H 1 1.3933 0.0140 . . . . . . 120 . . . 6171 1 331 . 1 1 29 29 ALA HB3 H 1 1.3933 0.0140 . . . . . . 120 . . . 6171 1 332 . 1 1 29 29 ALA H H 1 8.8956 0.0260 . . . . . . 120 . . . 6171 1 333 . 1 1 29 29 ALA N N 15 125.5520 0.0000 . . . . . . 120 . . . 6171 1 334 . 1 1 30 30 LEU CA C 13 56.5363 0.1970 . . . . . . 121 . . . 6171 1 335 . 1 1 30 30 LEU CB C 13 40.0203 0.1210 . . . . . . 121 . . . 6171 1 336 . 1 1 30 30 LEU CD1 C 13 26.2079 0.1590 . . . . . . 121 . . . 6171 1 337 . 1 1 30 30 LEU CD2 C 13 23.8621 0.1210 . . . . . . 121 . . . 6171 1 338 . 1 1 30 30 LEU CG C 13 27.1664 0.1340 . . . . . . 121 . . . 6171 1 339 . 1 1 30 30 LEU HA H 1 3.5675 0.0190 . . . . . . 121 . . . 6171 1 340 . 1 1 30 30 LEU HB2 H 1 2.1795 0.0180 . . . . . . 121 . . . 6171 1 341 . 1 1 30 30 LEU HB3 H 1 1.5529 0.0230 . . . . . . 121 . . . 6171 1 342 . 1 1 30 30 LEU HD11 H 1 0.9087 0.0390 . . . . . . 121 . . . 6171 1 343 . 1 1 30 30 LEU HD12 H 1 0.9087 0.0390 . . . . . . 121 . . . 6171 1 344 . 1 1 30 30 LEU HD13 H 1 0.9087 0.0390 . . . . . . 121 . . . 6171 1 345 . 1 1 30 30 LEU HD21 H 1 0.9018 0.0360 . . . . . . 121 . . . 6171 1 346 . 1 1 30 30 LEU HD22 H 1 0.9018 0.0360 . . . . . . 121 . . . 6171 1 347 . 1 1 30 30 LEU HD23 H 1 0.9018 0.0360 . . . . . . 121 . . . 6171 1 348 . 1 1 30 30 LEU HG H 1 1.5695 0.0270 . . . . . . 121 . . . 6171 1 349 . 1 1 30 30 LEU H H 1 8.1805 0.0180 . . . . . . 121 . . . 6171 1 350 . 1 1 30 30 LEU N N 15 112.0500 0.0000 . . . . . . 121 . . . 6171 1 351 . 1 1 31 31 ASP CA C 13 57.2656 0.1540 . . . . . . 122 . . . 6171 1 352 . 1 1 31 31 ASP CB C 13 40.8998 0.1840 . . . . . . 122 . . . 6171 1 353 . 1 1 31 31 ASP HA H 1 4.0519 0.0180 . . . . . . 122 . . . 6171 1 354 . 1 1 31 31 ASP HB2 H 1 2.7759 0.0140 . . . . . . 122 . . . 6171 1 355 . 1 1 31 31 ASP HB3 H 1 2.5041 0.0200 . . . . . . 122 . . . 6171 1 356 . 1 1 31 31 ASP H H 1 7.5916 0.0150 . . . . . . 122 . . . 6171 1 357 . 1 1 31 31 ASP N N 15 120.4060 0.0000 . . . . . . 122 . . . 6171 1 358 . 1 1 32 32 GLY CA C 13 45.0654 0.1340 . . . . . . 123 . . . 6171 1 359 . 1 1 32 32 GLY HA2 H 1 4.3285 0.0260 . . . . . . 123 . . . 6171 1 360 . 1 1 32 32 GLY HA3 H 1 3.6284 0.0120 . . . . . . 123 . . . 6171 1 361 . 1 1 32 32 GLY H H 1 8.5678 0.0110 . . . . . . 123 . . . 6171 1 362 . 1 1 32 32 GLY N N 15 116.2910 0.0000 . . . . . . 123 . . . 6171 1 363 . 1 1 33 33 ALA CA C 13 52.8695 0.0810 . . . . . . 124 . . . 6171 1 364 . 1 1 33 33 ALA CB C 13 20.4330 0.1820 . . . . . . 124 . . . 6171 1 365 . 1 1 33 33 ALA HA H 1 4.4291 0.0230 . . . . . . 124 . . . 6171 1 366 . 1 1 33 33 ALA HB1 H 1 1.3988 0.0160 . . . . . . 124 . . . 6171 1 367 . 1 1 33 33 ALA HB2 H 1 1.3988 0.0160 . . . . . . 124 . . . 6171 1 368 . 1 1 33 33 ALA HB3 H 1 1.3988 0.0160 . . . . . . 124 . . . 6171 1 369 . 1 1 33 33 ALA H H 1 8.4409 0.0210 . . . . . . 124 . . . 6171 1 370 . 1 1 33 33 ALA N N 15 125.6297 0.1630 . . . . . . 124 . . . 6171 1 371 . 1 1 34 34 ARG CA C 13 54.7365 0.1410 . . . . . . 125 . . . 6171 1 372 . 1 1 34 34 ARG CB C 13 34.1770 0.2080 . . . . . . 125 . . . 6171 1 373 . 1 1 34 34 ARG CD C 13 43.9902 0.0490 . . . . . . 125 . . . 6171 1 374 . 1 1 34 34 ARG CG C 13 27.8458 0.1070 . . . . . . 125 . . . 6171 1 375 . 1 1 34 34 ARG HA H 1 5.5088 0.0160 . . . . . . 125 . . . 6171 1 376 . 1 1 34 34 ARG HB2 H 1 1.9376 0.0330 . . . . . . 125 . . . 6171 1 377 . 1 1 34 34 ARG HB3 H 1 1.7438 0.0170 . . . . . . 125 . . . 6171 1 378 . 1 1 34 34 ARG HD2 H 1 3.1763 0.0160 . . . . . . 125 . . . 6171 1 379 . 1 1 34 34 ARG HD3 H 1 3.1763 0.0160 . . . . . . 125 . . . 6171 1 380 . 1 1 34 34 ARG HE H 1 7.1875 0.0030 . . . . . . 125 . . . 6171 1 381 . 1 1 34 34 ARG HG2 H 1 1.7348 0.0190 . . . . . . 125 . . . 6171 1 382 . 1 1 34 34 ARG HG3 H 1 1.6505 0.0400 . . . . . . 125 . . . 6171 1 383 . 1 1 34 34 ARG H H 1 8.4968 0.0210 . . . . . . 125 . . . 6171 1 384 . 1 1 34 34 ARG N N 15 117.4148 0.0080 . . . . . . 125 . . . 6171 1 385 . 1 1 34 34 ARG NE N 15 105.5510 0.0000 . . . . . . 125 . . . 6171 1 386 . 1 1 35 35 VAL CA C 13 58.4584 0.1790 . . . . . . 126 . . . 6171 1 387 . 1 1 35 35 VAL CB C 13 35.1837 0.1520 . . . . . . 126 . . . 6171 1 388 . 1 1 35 35 VAL CG1 C 13 23.6026 0.1180 . . . . . . 126 . . . 6171 1 389 . 1 1 35 35 VAL CG2 C 13 21.3577 0.1320 . . . . . . 126 . . . 6171 1 390 . 1 1 35 35 VAL HA H 1 5.2407 0.0130 . . . . . . 126 . . . 6171 1 391 . 1 1 35 35 VAL HB H 1 1.2321 0.0200 . . . . . . 126 . . . 6171 1 392 . 1 1 35 35 VAL HG11 H 1 0.5016 0.0220 . . . . . . 126 . . . 6171 1 393 . 1 1 35 35 VAL HG12 H 1 0.5016 0.0220 . . . . . . 126 . . . 6171 1 394 . 1 1 35 35 VAL HG13 H 1 0.5016 0.0220 . . . . . . 126 . . . 6171 1 395 . 1 1 35 35 VAL HG21 H 1 0.3333 0.0180 . . . . . . 126 . . . 6171 1 396 . 1 1 35 35 VAL HG22 H 1 0.3333 0.0180 . . . . . . 126 . . . 6171 1 397 . 1 1 35 35 VAL HG23 H 1 0.3333 0.0180 . . . . . . 126 . . . 6171 1 398 . 1 1 35 35 VAL H H 1 8.9025 0.0210 . . . . . . 126 . . . 6171 1 399 . 1 1 35 35 VAL N N 15 116.2840 0.0000 . . . . . . 126 . . . 6171 1 400 . 1 1 36 36 GLU CA C 13 53.9734 0.1170 . . . . . . 127 . . . 6171 1 401 . 1 1 36 36 GLU CB C 13 33.0044 0.2120 . . . . . . 127 . . . 6171 1 402 . 1 1 36 36 GLU CG C 13 36.3371 0.0840 . . . . . . 127 . . . 6171 1 403 . 1 1 36 36 GLU HA H 1 5.1313 0.0130 . . . . . . 127 . . . 6171 1 404 . 1 1 36 36 GLU HB2 H 1 2.0751 0.0140 . . . . . . 127 . . . 6171 1 405 . 1 1 36 36 GLU HB3 H 1 1.9049 0.0160 . . . . . . 127 . . . 6171 1 406 . 1 1 36 36 GLU HG2 H 1 2.3581 0.0210 . . . . . . 127 . . . 6171 1 407 . 1 1 36 36 GLU HG3 H 1 2.1352 0.0150 . . . . . . 127 . . . 6171 1 408 . 1 1 36 36 GLU H H 1 8.1968 0.0130 . . . . . . 127 . . . 6171 1 409 . 1 1 36 36 GLU N N 15 122.8824 0.0040 . . . . . . 127 . . . 6171 1 410 . 1 1 37 37 PHE CA C 13 57.1057 0.1890 . . . . . . 128 . . . 6171 1 411 . 1 1 37 37 PHE CB C 13 42.7231 0.1950 . . . . . . 128 . . . 6171 1 412 . 1 1 37 37 PHE CD1 C 13 132.5643 0.0330 . . . . . . 128 . . . 6171 1 413 . 1 1 37 37 PHE CD2 C 13 132.5643 0.0330 . . . . . . 128 . . . 6171 1 414 . 1 1 37 37 PHE CE1 C 13 131.1802 0.0020 . . . . . . 128 . . . 6171 1 415 . 1 1 37 37 PHE CE2 C 13 131.1802 0.0020 . . . . . . 128 . . . 6171 1 416 . 1 1 37 37 PHE CZ C 13 130.0573 0.0020 . . . . . . 128 . . . 6171 1 417 . 1 1 37 37 PHE HA H 1 5.0304 0.0200 . . . . . . 128 . . . 6171 1 418 . 1 1 37 37 PHE HB2 H 1 2.7444 0.0120 . . . . . . 128 . . . 6171 1 419 . 1 1 37 37 PHE HB3 H 1 2.5908 0.0290 . . . . . . 128 . . . 6171 1 420 . 1 1 37 37 PHE HD1 H 1 6.9756 0.0240 . . . . . . 128 . . . 6171 1 421 . 1 1 37 37 PHE HD2 H 1 6.9756 0.0240 . . . . . . 128 . . . 6171 1 422 . 1 1 37 37 PHE HE1 H 1 7.0943 0.0180 . . . . . . 128 . . . 6171 1 423 . 1 1 37 37 PHE HE2 H 1 7.0943 0.0180 . . . . . . 128 . . . 6171 1 424 . 1 1 37 37 PHE H H 1 8.8307 0.0230 . . . . . . 128 . . . 6171 1 425 . 1 1 37 37 PHE HZ H 1 6.8430 0.0060 . . . . . . 128 . . . 6171 1 426 . 1 1 37 37 PHE N N 15 124.1466 0.0040 . . . . . . 128 . . . 6171 1 427 . 1 1 38 38 ARG CA C 13 54.8402 0.1300 . . . . . . 129 . . . 6171 1 428 . 1 1 38 38 ARG CB C 13 34.4257 0.1580 . . . . . . 129 . . . 6171 1 429 . 1 1 38 38 ARG CD C 13 43.6773 0.1150 . . . . . . 129 . . . 6171 1 430 . 1 1 38 38 ARG CG C 13 27.1067 0.3770 . . . . . . 129 . . . 6171 1 431 . 1 1 38 38 ARG HA H 1 4.6779 0.0260 . . . . . . 129 . . . 6171 1 432 . 1 1 38 38 ARG HB2 H 1 1.8906 0.0170 . . . . . . 129 . . . 6171 1 433 . 1 1 38 38 ARG HB3 H 1 1.7466 0.0370 . . . . . . 129 . . . 6171 1 434 . 1 1 38 38 ARG HD2 H 1 3.2785 0.0100 . . . . . . 129 . . . 6171 1 435 . 1 1 38 38 ARG HD3 H 1 3.1245 0.0230 . . . . . . 129 . . . 6171 1 436 . 1 1 38 38 ARG HE H 1 7.1020 0.0120 . . . . . . 129 . . . 6171 1 437 . 1 1 38 38 ARG HG2 H 1 1.7206 0.0100 . . . . . . 129 . . . 6171 1 438 . 1 1 38 38 ARG HG3 H 1 1.6133 0.0220 . . . . . . 129 . . . 6171 1 439 . 1 1 38 38 ARG H H 1 8.6000 0.0280 . . . . . . 129 . . . 6171 1 440 . 1 1 38 38 ARG N N 15 120.3810 0.0000 . . . . . . 129 . . . 6171 1 441 . 1 1 38 38 ARG NE N 15 105.4290 0.0000 . . . . . . 129 . . . 6171 1 442 . 1 1 39 39 CYS CA C 13 55.2187 0.1650 . . . . . . 130 . . . 6171 1 443 . 1 1 39 39 CYS CB C 13 41.5234 0.1270 . . . . . . 130 . . . 6171 1 444 . 1 1 39 39 CYS HA H 1 5.0378 0.0130 . . . . . . 130 . . . 6171 1 445 . 1 1 39 39 CYS HB2 H 1 3.0591 0.0190 . . . . . . 130 . . . 6171 1 446 . 1 1 39 39 CYS HB3 H 1 2.5651 0.0150 . . . . . . 130 . . . 6171 1 447 . 1 1 39 39 CYS H H 1 8.9909 0.0250 . . . . . . 130 . . . 6171 1 448 . 1 1 39 39 CYS N N 15 121.4126 0.1440 . . . . . . 130 . . . 6171 1 449 . 1 1 40 40 ASP CA C 13 54.0198 0.1860 . . . . . . 131 . . . 6171 1 450 . 1 1 40 40 ASP CB C 13 37.9674 0.1780 . . . . . . 131 . . . 6171 1 451 . 1 1 40 40 ASP HA H 1 4.6980 0.0210 . . . . . . 131 . . . 6171 1 452 . 1 1 40 40 ASP HB2 H 1 2.9045 0.0170 . . . . . . 131 . . . 6171 1 453 . 1 1 40 40 ASP HB3 H 1 2.4006 0.0190 . . . . . . 131 . . . 6171 1 454 . 1 1 40 40 ASP H H 1 8.9865 0.0240 . . . . . . 131 . . . 6171 1 455 . 1 1 40 40 ASP N N 15 125.4910 0.0000 . . . . . . 131 . . . 6171 1 456 . 1 1 41 41 PRO CA C 13 65.2693 0.2580 . . . . . . 132 . . . 6171 1 457 . 1 1 41 41 PRO CB C 13 32.0156 0.1260 . . . . . . 132 . . . 6171 1 458 . 1 1 41 41 PRO CD C 13 50.4523 0.1960 . . . . . . 132 . . . 6171 1 459 . 1 1 41 41 PRO CG C 13 28.0162 0.2500 . . . . . . 132 . . . 6171 1 460 . 1 1 41 41 PRO HA H 1 4.4409 0.0230 . . . . . . 132 . . . 6171 1 461 . 1 1 41 41 PRO HB2 H 1 2.4030 0.0180 . . . . . . 132 . . . 6171 1 462 . 1 1 41 41 PRO HB3 H 1 1.8909 0.0170 . . . . . . 132 . . . 6171 1 463 . 1 1 41 41 PRO HD2 H 1 3.8416 0.0120 . . . . . . 132 . . . 6171 1 464 . 1 1 41 41 PRO HD3 H 1 3.6526 0.0190 . . . . . . 132 . . . 6171 1 465 . 1 1 41 41 PRO HG2 H 1 2.1590 0.0220 . . . . . . 132 . . . 6171 1 466 . 1 1 41 41 PRO HG3 H 1 2.0654 0.0240 . . . . . . 132 . . . 6171 1 467 . 1 1 42 42 ASP CA C 13 55.9737 0.2990 . . . . . . 133 . . . 6171 1 468 . 1 1 42 42 ASP CB C 13 38.6697 0.2140 . . . . . . 133 . . . 6171 1 469 . 1 1 42 42 ASP HA H 1 4.4132 0.0170 . . . . . . 133 . . . 6171 1 470 . 1 1 42 42 ASP HB2 H 1 2.8957 0.0300 . . . . . . 133 . . . 6171 1 471 . 1 1 42 42 ASP HB3 H 1 2.8119 0.0210 . . . . . . 133 . . . 6171 1 472 . 1 1 42 42 ASP H H 1 8.5700 0.0390 . . . . . . 133 . . . 6171 1 473 . 1 1 42 42 ASP N N 15 114.8790 0.0000 . . . . . . 133 . . . 6171 1 474 . 1 1 43 43 PHE CA C 13 56.7948 0.2040 . . . . . . 134 . . . 6171 1 475 . 1 1 43 43 PHE CB C 13 43.4266 0.1260 . . . . . . 134 . . . 6171 1 476 . 1 1 43 43 PHE CD1 C 13 131.5024 0.0530 . . . . . . 134 . . . 6171 1 477 . 1 1 43 43 PHE CD2 C 13 131.5024 0.0530 . . . . . . 134 . . . 6171 1 478 . 1 1 43 43 PHE CE1 C 13 131.5731 0.0330 . . . . . . 134 . . . 6171 1 479 . 1 1 43 43 PHE CE2 C 13 131.5731 0.0330 . . . . . . 134 . . . 6171 1 480 . 1 1 43 43 PHE CZ C 13 129.8920 0.0000 . . . . . . 134 . . . 6171 1 481 . 1 1 43 43 PHE HA H 1 4.9351 0.0150 . . . . . . 134 . . . 6171 1 482 . 1 1 43 43 PHE HB2 H 1 3.2336 0.0180 . . . . . . 134 . . . 6171 1 483 . 1 1 43 43 PHE HB3 H 1 2.5243 0.0130 . . . . . . 134 . . . 6171 1 484 . 1 1 43 43 PHE HD1 H 1 6.8043 0.0240 . . . . . . 134 . . . 6171 1 485 . 1 1 43 43 PHE HD2 H 1 6.8043 0.0240 . . . . . . 134 . . . 6171 1 486 . 1 1 43 43 PHE HE1 H 1 7.2735 0.0130 . . . . . . 134 . . . 6171 1 487 . 1 1 43 43 PHE HE2 H 1 7.2735 0.0130 . . . . . . 134 . . . 6171 1 488 . 1 1 43 43 PHE H H 1 8.3260 0.0150 . . . . . . 134 . . . 6171 1 489 . 1 1 43 43 PHE HZ H 1 7.2920 0.0000 . . . . . . 134 . . . 6171 1 490 . 1 1 43 43 PHE N N 15 117.7730 0.0000 . . . . . . 134 . . . 6171 1 491 . 1 1 44 44 HIS CA C 13 53.9206 0.1580 . . . . . . 135 . . . 6171 1 492 . 1 1 44 44 HIS CB C 13 30.8693 0.2790 . . . . . . 135 . . . 6171 1 493 . 1 1 44 44 HIS CD2 C 13 120.2300 0.0030 . . . . . . 135 . . . 6171 1 494 . 1 1 44 44 HIS CE1 C 13 135.9967 0.0610 . . . . . . 135 . . . 6171 1 495 . 1 1 44 44 HIS HA H 1 5.1224 0.0130 . . . . . . 135 . . . 6171 1 496 . 1 1 44 44 HIS HB2 H 1 3.2817 0.0450 . . . . . . 135 . . . 6171 1 497 . 1 1 44 44 HIS HB3 H 1 3.2735 0.0240 . . . . . . 135 . . . 6171 1 498 . 1 1 44 44 HIS HD2 H 1 7.0026 0.0150 . . . . . . 135 . . . 6171 1 499 . 1 1 44 44 HIS HE1 H 1 8.5470 0.0020 . . . . . . 135 . . . 6171 1 500 . 1 1 44 44 HIS H H 1 9.1797 0.0130 . . . . . . 135 . . . 6171 1 501 . 1 1 44 44 HIS N N 15 113.9443 0.0250 . . . . . . 135 . . . 6171 1 502 . 1 1 45 45 LEU CA C 13 56.5080 0.1790 . . . . . . 136 . . . 6171 1 503 . 1 1 45 45 LEU CB C 13 43.2440 0.0870 . . . . . . 136 . . . 6171 1 504 . 1 1 45 45 LEU CD1 C 13 26.3977 0.1470 . . . . . . 136 . . . 6171 1 505 . 1 1 45 45 LEU CD2 C 13 25.4676 0.0330 . . . . . . 136 . . . 6171 1 506 . 1 1 45 45 LEU CG C 13 27.4251 0.0470 . . . . . . 136 . . . 6171 1 507 . 1 1 45 45 LEU HA H 1 4.2644 0.0230 . . . . . . 136 . . . 6171 1 508 . 1 1 45 45 LEU HB2 H 1 1.7358 0.0180 . . . . . . 136 . . . 6171 1 509 . 1 1 45 45 LEU HB3 H 1 1.4556 0.0240 . . . . . . 136 . . . 6171 1 510 . 1 1 45 45 LEU HD11 H 1 0.6267 0.0270 . . . . . . 136 . . . 6171 1 511 . 1 1 45 45 LEU HD12 H 1 0.6267 0.0270 . . . . . . 136 . . . 6171 1 512 . 1 1 45 45 LEU HD13 H 1 0.6267 0.0270 . . . . . . 136 . . . 6171 1 513 . 1 1 45 45 LEU HD21 H 1 0.5427 0.0330 . . . . . . 136 . . . 6171 1 514 . 1 1 45 45 LEU HD22 H 1 0.5427 0.0330 . . . . . . 136 . . . 6171 1 515 . 1 1 45 45 LEU HD23 H 1 0.5427 0.0330 . . . . . . 136 . . . 6171 1 516 . 1 1 45 45 LEU HG H 1 1.1472 0.0120 . . . . . . 136 . . . 6171 1 517 . 1 1 45 45 LEU H H 1 8.7275 0.0260 . . . . . . 136 . . . 6171 1 518 . 1 1 45 45 LEU N N 15 126.1880 0.0930 . . . . . . 136 . . . 6171 1 519 . 1 1 46 46 VAL CA C 13 62.6021 0.2110 . . . . . . 137 . . . 6171 1 520 . 1 1 46 46 VAL CB C 13 32.2604 0.2400 . . . . . . 137 . . . 6171 1 521 . 1 1 46 46 VAL CG1 C 13 20.9243 0.2440 . . . . . . 137 . . . 6171 1 522 . 1 1 46 46 VAL CG2 C 13 20.9243 0.2440 . . . . . . 137 . . . 6171 1 523 . 1 1 46 46 VAL HA H 1 4.1298 0.0110 . . . . . . 137 . . . 6171 1 524 . 1 1 46 46 VAL HB H 1 1.1758 0.0320 . . . . . . 137 . . . 6171 1 525 . 1 1 46 46 VAL HG11 H 1 0.8624 0.0340 . . . . . . 137 . . . 6171 1 526 . 1 1 46 46 VAL HG12 H 1 0.8624 0.0340 . . . . . . 137 . . . 6171 1 527 . 1 1 46 46 VAL HG13 H 1 0.8624 0.0340 . . . . . . 137 . . . 6171 1 528 . 1 1 46 46 VAL HG21 H 1 0.8026 0.0580 . . . . . . 137 . . . 6171 1 529 . 1 1 46 46 VAL HG22 H 1 0.8026 0.0580 . . . . . . 137 . . . 6171 1 530 . 1 1 46 46 VAL HG23 H 1 0.8026 0.0580 . . . . . . 137 . . . 6171 1 531 . 1 1 46 46 VAL H H 1 8.9238 0.0160 . . . . . . 137 . . . 6171 1 532 . 1 1 46 46 VAL N N 15 130.0522 0.0110 . . . . . . 137 . . . 6171 1 533 . 1 1 47 47 GLY CA C 13 42.9207 0.1550 . . . . . . 138 . . . 6171 1 534 . 1 1 47 47 GLY HA2 H 1 4.5518 0.0180 . . . . . . 138 . . . 6171 1 535 . 1 1 47 47 GLY HA3 H 1 3.5970 0.0120 . . . . . . 138 . . . 6171 1 536 . 1 1 47 47 GLY H H 1 8.3906 0.0540 . . . . . . 138 . . . 6171 1 537 . 1 1 47 47 GLY N N 15 115.6705 0.0190 . . . . . . 138 . . . 6171 1 538 . 1 1 48 48 SER CA C 13 58.6858 0.1910 . . . . . . 139 . . . 6171 1 539 . 1 1 48 48 SER CB C 13 64.1823 0.1400 . . . . . . 139 . . . 6171 1 540 . 1 1 48 48 SER HA H 1 4.4811 0.0160 . . . . . . 139 . . . 6171 1 541 . 1 1 48 48 SER HB2 H 1 4.0792 0.0100 . . . . . . 139 . . . 6171 1 542 . 1 1 48 48 SER HB3 H 1 3.9085 0.0150 . . . . . . 139 . . . 6171 1 543 . 1 1 48 48 SER H H 1 8.6303 0.0190 . . . . . . 139 . . . 6171 1 544 . 1 1 48 48 SER N N 15 115.8190 0.0000 . . . . . . 139 . . . 6171 1 545 . 1 1 49 49 SER CA C 13 60.0863 0.2580 . . . . . . 140 . . . 6171 1 546 . 1 1 49 49 SER CB C 13 64.5385 0.1830 . . . . . . 140 . . . 6171 1 547 . 1 1 49 49 SER HA H 1 4.4501 0.0240 . . . . . . 140 . . . 6171 1 548 . 1 1 49 49 SER HB2 H 1 4.3784 0.0450 . . . . . . 140 . . . 6171 1 549 . 1 1 49 49 SER HB3 H 1 3.9577 0.0260 . . . . . . 140 . . . 6171 1 550 . 1 1 49 49 SER H H 1 8.5049 0.0290 . . . . . . 140 . . . 6171 1 551 . 1 1 49 49 SER N N 15 117.4126 0.0080 . . . . . . 140 . . . 6171 1 552 . 1 1 50 50 ARG CA C 13 54.8189 0.1430 . . . . . . 141 . . . 6171 1 553 . 1 1 50 50 ARG CB C 13 34.5761 0.1190 . . . . . . 141 . . . 6171 1 554 . 1 1 50 50 ARG CD C 13 43.7678 0.0680 . . . . . . 141 . . . 6171 1 555 . 1 1 50 50 ARG CG C 13 27.3651 0.3710 . . . . . . 141 . . . 6171 1 556 . 1 1 50 50 ARG HA H 1 5.5739 0.0290 . . . . . . 141 . . . 6171 1 557 . 1 1 50 50 ARG HB2 H 1 1.8965 0.0230 . . . . . . 141 . . . 6171 1 558 . 1 1 50 50 ARG HB3 H 1 1.7706 0.0240 . . . . . . 141 . . . 6171 1 559 . 1 1 50 50 ARG HD2 H 1 3.1634 0.0140 . . . . . . 141 . . . 6171 1 560 . 1 1 50 50 ARG HD3 H 1 3.1634 0.0140 . . . . . . 141 . . . 6171 1 561 . 1 1 50 50 ARG HE H 1 7.3460 0.0140 . . . . . . 141 . . . 6171 1 562 . 1 1 50 50 ARG HG2 H 1 1.6869 0.0260 . . . . . . 141 . . . 6171 1 563 . 1 1 50 50 ARG HG3 H 1 1.6128 0.0270 . . . . . . 141 . . . 6171 1 564 . 1 1 50 50 ARG H H 1 7.6662 0.0260 . . . . . . 141 . . . 6171 1 565 . 1 1 50 50 ARG N N 15 119.2840 0.0000 . . . . . . 141 . . . 6171 1 566 . 1 1 50 50 ARG NE N 15 105.8780 0.0000 . . . . . . 141 . . . 6171 1 567 . 1 1 51 51 SER CA C 13 59.0860 0.1910 . . . . . . 142 . . . 6171 1 568 . 1 1 51 51 SER CB C 13 67.1735 0.1930 . . . . . . 142 . . . 6171 1 569 . 1 1 51 51 SER HA H 1 4.7407 0.0300 . . . . . . 142 . . . 6171 1 570 . 1 1 51 51 SER HB2 H 1 3.8360 0.0450 . . . . . . 142 . . . 6171 1 571 . 1 1 51 51 SER HB3 H 1 3.8041 0.0480 . . . . . . 142 . . . 6171 1 572 . 1 1 51 51 SER H H 1 8.5931 0.0170 . . . . . . 142 . . . 6171 1 573 . 1 1 51 51 SER N N 15 117.2740 0.0000 . . . . . . 142 . . . 6171 1 574 . 1 1 52 52 VAL CA C 13 60.7640 0.1930 . . . . . . 143 . . . 6171 1 575 . 1 1 52 52 VAL CB C 13 35.8312 0.0980 . . . . . . 143 . . . 6171 1 576 . 1 1 52 52 VAL CG1 C 13 21.3832 0.1050 . . . . . . 143 . . . 6171 1 577 . 1 1 52 52 VAL CG2 C 13 20.5484 0.1140 . . . . . . 143 . . . 6171 1 578 . 1 1 52 52 VAL HA H 1 5.3014 0.0180 . . . . . . 143 . . . 6171 1 579 . 1 1 52 52 VAL HB H 1 2.0433 0.0130 . . . . . . 143 . . . 6171 1 580 . 1 1 52 52 VAL HG11 H 1 0.9614 0.0560 . . . . . . 143 . . . 6171 1 581 . 1 1 52 52 VAL HG12 H 1 0.9614 0.0560 . . . . . . 143 . . . 6171 1 582 . 1 1 52 52 VAL HG13 H 1 0.9614 0.0560 . . . . . . 143 . . . 6171 1 583 . 1 1 52 52 VAL HG21 H 1 0.9196 0.0680 . . . . . . 143 . . . 6171 1 584 . 1 1 52 52 VAL HG22 H 1 0.9196 0.0680 . . . . . . 143 . . . 6171 1 585 . 1 1 52 52 VAL HG23 H 1 0.9196 0.0680 . . . . . . 143 . . . 6171 1 586 . 1 1 52 52 VAL H H 1 8.9368 0.0230 . . . . . . 143 . . . 6171 1 587 . 1 1 52 52 VAL N N 15 124.1430 0.0000 . . . . . . 143 . . . 6171 1 588 . 1 1 53 53 CYS CA C 13 54.8131 0.1690 . . . . . . 144 . . . 6171 1 589 . 1 1 53 53 CYS CB C 13 39.2797 0.1140 . . . . . . 144 . . . 6171 1 590 . 1 1 53 53 CYS HA H 1 4.2591 0.0170 . . . . . . 144 . . . 6171 1 591 . 1 1 53 53 CYS HB2 H 1 2.7167 0.0180 . . . . . . 144 . . . 6171 1 592 . 1 1 53 53 CYS HB3 H 1 0.6461 0.0360 . . . . . . 144 . . . 6171 1 593 . 1 1 53 53 CYS H H 1 8.7912 0.0330 . . . . . . 144 . . . 6171 1 594 . 1 1 53 53 CYS N N 15 129.9568 0.1960 . . . . . . 144 . . . 6171 1 595 . 1 1 54 54 SER CA C 13 56.8916 0.2630 . . . . . . 145 . . . 6171 1 596 . 1 1 54 54 SER CB C 13 64.4550 0.1730 . . . . . . 145 . . . 6171 1 597 . 1 1 54 54 SER HA H 1 4.7678 0.0180 . . . . . . 145 . . . 6171 1 598 . 1 1 54 54 SER HB2 H 1 3.7263 0.0230 . . . . . . 145 . . . 6171 1 599 . 1 1 54 54 SER HB3 H 1 3.6333 0.0230 . . . . . . 145 . . . 6171 1 600 . 1 1 54 54 SER H H 1 8.3966 0.0190 . . . . . . 145 . . . 6171 1 601 . 1 1 54 54 SER N N 15 124.6194 0.1460 . . . . . . 145 . . . 6171 1 602 . 1 1 55 55 GLN CA C 13 56.7299 0.1700 . . . . . . 146 . . . 6171 1 603 . 1 1 55 55 GLN CB C 13 26.9116 0.2150 . . . . . . 146 . . . 6171 1 604 . 1 1 55 55 GLN CG C 13 34.3132 0.1800 . . . . . . 146 . . . 6171 1 605 . 1 1 55 55 GLN HA H 1 3.7494 0.0370 . . . . . . 146 . . . 6171 1 606 . 1 1 55 55 GLN HB2 H 1 2.1674 0.0200 . . . . . . 146 . . . 6171 1 607 . 1 1 55 55 GLN HB3 H 1 2.0339 0.0260 . . . . . . 146 . . . 6171 1 608 . 1 1 55 55 GLN HE21 H 1 7.4630 0.0000 . . . . . . 146 . . . 6171 1 609 . 1 1 55 55 GLN HE22 H 1 6.7020 0.0000 . . . . . . 146 . . . 6171 1 610 . 1 1 55 55 GLN HG2 H 1 2.3533 0.0460 . . . . . . 146 . . . 6171 1 611 . 1 1 55 55 GLN HG3 H 1 2.2980 0.0390 . . . . . . 146 . . . 6171 1 612 . 1 1 55 55 GLN H H 1 9.4042 0.0260 . . . . . . 146 . . . 6171 1 613 . 1 1 55 55 GLN N N 15 126.3500 0.0000 . . . . . . 146 . . . 6171 1 614 . 1 1 55 55 GLN NE2 N 15 112.5275 0.0010 . . . . . . 146 . . . 6171 1 615 . 1 1 56 56 GLY CA C 13 46.2007 0.2190 . . . . . . 147 . . . 6171 1 616 . 1 1 56 56 GLY HA2 H 1 3.7708 0.0260 . . . . . . 147 . . . 6171 1 617 . 1 1 56 56 GLY HA3 H 1 3.2167 0.0180 . . . . . . 147 . . . 6171 1 618 . 1 1 56 56 GLY H H 1 8.1818 0.0160 . . . . . . 147 . . . 6171 1 619 . 1 1 56 56 GLY N N 15 104.5338 0.0110 . . . . . . 147 . . . 6171 1 620 . 1 1 57 57 GLN CA C 13 53.7365 0.1040 . . . . . . 148 . . . 6171 1 621 . 1 1 57 57 GLN CB C 13 32.5479 0.1890 . . . . . . 148 . . . 6171 1 622 . 1 1 57 57 GLN CG C 13 33.6089 0.1300 . . . . . . 148 . . . 6171 1 623 . 1 1 57 57 GLN HA H 1 4.4977 0.0180 . . . . . . 148 . . . 6171 1 624 . 1 1 57 57 GLN HB2 H 1 2.0162 0.0090 . . . . . . 148 . . . 6171 1 625 . 1 1 57 57 GLN HB3 H 1 1.8499 0.0250 . . . . . . 148 . . . 6171 1 626 . 1 1 57 57 GLN HE21 H 1 7.5275 0.0010 . . . . . . 148 . . . 6171 1 627 . 1 1 57 57 GLN HE22 H 1 6.7935 0.0010 . . . . . . 148 . . . 6171 1 628 . 1 1 57 57 GLN HG2 H 1 2.2659 0.0280 . . . . . . 148 . . . 6171 1 629 . 1 1 57 57 GLN HG3 H 1 2.2659 0.0280 . . . . . . 148 . . . 6171 1 630 . 1 1 57 57 GLN H H 1 7.5262 0.0090 . . . . . . 148 . . . 6171 1 631 . 1 1 57 57 GLN N N 15 118.6692 0.0710 . . . . . . 148 . . . 6171 1 632 . 1 1 57 57 GLN NE2 N 15 112.4725 0.0290 . . . . . . 148 . . . 6171 1 633 . 1 1 58 58 TRP CA C 13 56.9576 0.1710 . . . . . . 149 . . . 6171 1 634 . 1 1 58 58 TRP CB C 13 30.8544 0.1090 . . . . . . 149 . . . 6171 1 635 . 1 1 58 58 TRP CD1 C 13 127.1357 0.0490 . . . . . . 149 . . . 6171 1 636 . 1 1 58 58 TRP CE3 C 13 120.7572 0.0190 . . . . . . 149 . . . 6171 1 637 . 1 1 58 58 TRP CH2 C 13 122.8910 0.0110 . . . . . . 149 . . . 6171 1 638 . 1 1 58 58 TRP CZ2 C 13 113.2406 0.0310 . . . . . . 149 . . . 6171 1 639 . 1 1 58 58 TRP CZ3 C 13 122.8399 0.0780 . . . . . . 149 . . . 6171 1 640 . 1 1 58 58 TRP HA H 1 5.1326 0.0140 . . . . . . 149 . . . 6171 1 641 . 1 1 58 58 TRP HB2 H 1 3.4143 0.0230 . . . . . . 149 . . . 6171 1 642 . 1 1 58 58 TRP HB3 H 1 2.6150 0.0130 . . . . . . 149 . . . 6171 1 643 . 1 1 58 58 TRP HD1 H 1 6.4008 0.0220 . . . . . . 149 . . . 6171 1 644 . 1 1 58 58 TRP HE1 H 1 10.2178 0.0120 . . . . . . 149 . . . 6171 1 645 . 1 1 58 58 TRP HE3 H 1 7.2540 0.0150 . . . . . . 149 . . . 6171 1 646 . 1 1 58 58 TRP HH2 H 1 6.6281 0.0070 . . . . . . 149 . . . 6171 1 647 . 1 1 58 58 TRP H H 1 8.3692 0.0350 . . . . . . 149 . . . 6171 1 648 . 1 1 58 58 TRP HZ2 H 1 6.9169 0.0100 . . . . . . 149 . . . 6171 1 649 . 1 1 58 58 TRP HZ3 H 1 6.8149 0.0120 . . . . . . 149 . . . 6171 1 650 . 1 1 58 58 TRP N N 15 127.1300 0.0000 . . . . . . 149 . . . 6171 1 651 . 1 1 58 58 TRP NE1 N 15 130.4688 0.0020 . . . . . . 149 . . . 6171 1 652 . 1 1 59 59 SER CA C 13 60.8687 0.3270 . . . . . . 150 . . . 6171 1 653 . 1 1 59 59 SER CB C 13 63.5937 0.2070 . . . . . . 150 . . . 6171 1 654 . 1 1 59 59 SER HA H 1 4.2909 0.0230 . . . . . . 150 . . . 6171 1 655 . 1 1 59 59 SER HB2 H 1 4.2980 0.0060 . . . . . . 150 . . . 6171 1 656 . 1 1 59 59 SER HB3 H 1 4.2980 0.0060 . . . . . . 150 . . . 6171 1 657 . 1 1 59 59 SER H H 1 9.2445 0.0180 . . . . . . 150 . . . 6171 1 658 . 1 1 59 59 SER N N 15 117.8386 0.1090 . . . . . . 150 . . . 6171 1 659 . 1 1 60 60 THR CA C 13 58.8667 0.1460 . . . . . . 151 . . . 6171 1 660 . 1 1 60 60 THR CB C 13 70.7630 0.2920 . . . . . . 151 . . . 6171 1 661 . 1 1 60 60 THR CG2 C 13 22.2656 0.1350 . . . . . . 151 . . . 6171 1 662 . 1 1 60 60 THR HA H 1 5.1902 0.0100 . . . . . . 151 . . . 6171 1 663 . 1 1 60 60 THR HB H 1 4.5288 0.0320 . . . . . . 151 . . . 6171 1 664 . 1 1 60 60 THR HG21 H 1 1.4930 0.0150 . . . . . . 151 . . . 6171 1 665 . 1 1 60 60 THR HG22 H 1 1.4930 0.0150 . . . . . . 151 . . . 6171 1 666 . 1 1 60 60 THR HG23 H 1 1.4930 0.0150 . . . . . . 151 . . . 6171 1 667 . 1 1 60 60 THR H H 1 7.6228 0.0120 . . . . . . 151 . . . 6171 1 668 . 1 1 60 60 THR N N 15 111.8850 0.0000 . . . . . . 151 . . . 6171 1 669 . 1 1 61 61 PRO CA C 13 62.2926 0.2100 . . . . . . 152 . . . 6171 1 670 . 1 1 61 61 PRO CB C 13 32.3606 0.2330 . . . . . . 152 . . . 6171 1 671 . 1 1 61 61 PRO CD C 13 51.5130 0.1410 . . . . . . 152 . . . 6171 1 672 . 1 1 61 61 PRO CG C 13 27.6257 0.0820 . . . . . . 152 . . . 6171 1 673 . 1 1 61 61 PRO HA H 1 4.6873 0.0180 . . . . . . 152 . . . 6171 1 674 . 1 1 61 61 PRO HB2 H 1 2.4547 0.0090 . . . . . . 152 . . . 6171 1 675 . 1 1 61 61 PRO HB3 H 1 1.7768 0.0120 . . . . . . 152 . . . 6171 1 676 . 1 1 61 61 PRO HD2 H 1 3.9863 0.0110 . . . . . . 152 . . . 6171 1 677 . 1 1 61 61 PRO HD3 H 1 3.7258 0.0090 . . . . . . 152 . . . 6171 1 678 . 1 1 61 61 PRO HG2 H 1 2.0991 0.0120 . . . . . . 152 . . . 6171 1 679 . 1 1 61 61 PRO HG3 H 1 2.0370 0.0200 . . . . . . 152 . . . 6171 1 680 . 1 1 62 62 LYS CA C 13 54.7421 0.1340 . . . . . . 153 . . . 6171 1 681 . 1 1 62 62 LYS CB C 13 33.0922 0.0850 . . . . . . 153 . . . 6171 1 682 . 1 1 62 62 LYS CD C 13 30.0793 0.0790 . . . . . . 153 . . . 6171 1 683 . 1 1 62 62 LYS CE C 13 42.7942 0.1340 . . . . . . 153 . . . 6171 1 684 . 1 1 62 62 LYS CG C 13 24.2760 0.1600 . . . . . . 153 . . . 6171 1 685 . 1 1 62 62 LYS HA H 1 3.4405 0.0140 . . . . . . 153 . . . 6171 1 686 . 1 1 62 62 LYS HB2 H 1 1.2068 0.0150 . . . . . . 153 . . . 6171 1 687 . 1 1 62 62 LYS HB3 H 1 0.5308 0.0250 . . . . . . 153 . . . 6171 1 688 . 1 1 62 62 LYS HD2 H 1 1.2005 0.0150 . . . . . . 153 . . . 6171 1 689 . 1 1 62 62 LYS HD3 H 1 0.9896 0.0180 . . . . . . 153 . . . 6171 1 690 . 1 1 62 62 LYS HE2 H 1 2.8595 0.0190 . . . . . . 153 . . . 6171 1 691 . 1 1 62 62 LYS HE3 H 1 2.7508 0.0130 . . . . . . 153 . . . 6171 1 692 . 1 1 62 62 LYS HG2 H 1 1.1143 0.0190 . . . . . . 153 . . . 6171 1 693 . 1 1 62 62 LYS HG3 H 1 0.3569 0.0280 . . . . . . 153 . . . 6171 1 694 . 1 1 62 62 LYS H H 1 8.3690 0.0170 . . . . . . 153 . . . 6171 1 695 . 1 1 62 62 LYS N N 15 129.6493 0.2460 . . . . . . 153 . . . 6171 1 696 . 1 1 63 63 PRO CA C 13 63.0933 0.2850 . . . . . . 154 . . . 6171 1 697 . 1 1 63 63 PRO CB C 13 33.4549 0.2800 . . . . . . 154 . . . 6171 1 698 . 1 1 63 63 PRO CD C 13 49.7083 0.0910 . . . . . . 154 . . . 6171 1 699 . 1 1 63 63 PRO CG C 13 26.5870 0.1810 . . . . . . 154 . . . 6171 1 700 . 1 1 63 63 PRO HA H 1 4.7221 0.0120 . . . . . . 154 . . . 6171 1 701 . 1 1 63 63 PRO HB2 H 1 1.8767 0.0150 . . . . . . 154 . . . 6171 1 702 . 1 1 63 63 PRO HB3 H 1 1.4156 0.0150 . . . . . . 154 . . . 6171 1 703 . 1 1 63 63 PRO HD2 H 1 2.8947 0.0290 . . . . . . 154 . . . 6171 1 704 . 1 1 63 63 PRO HD3 H 1 1.8075 0.0240 . . . . . . 154 . . . 6171 1 705 . 1 1 63 63 PRO HG2 H 1 1.4901 0.0100 . . . . . . 154 . . . 6171 1 706 . 1 1 63 63 PRO HG3 H 1 0.3828 0.0320 . . . . . . 154 . . . 6171 1 707 . 1 1 64 64 HIS CA C 13 54.4486 0.1590 . . . . . . 155 . . . 6171 1 708 . 1 1 64 64 HIS CB C 13 31.7892 0.2690 . . . . . . 155 . . . 6171 1 709 . 1 1 64 64 HIS CD2 C 13 120.0939 0.0980 . . . . . . 155 . . . 6171 1 710 . 1 1 64 64 HIS CE1 C 13 136.6497 0.0070 . . . . . . 155 . . . 6171 1 711 . 1 1 64 64 HIS HA H 1 4.7129 0.0200 . . . . . . 155 . . . 6171 1 712 . 1 1 64 64 HIS HB2 H 1 3.0504 0.0360 . . . . . . 155 . . . 6171 1 713 . 1 1 64 64 HIS HB3 H 1 3.0482 0.0270 . . . . . . 155 . . . 6171 1 714 . 1 1 64 64 HIS HD2 H 1 7.0556 0.0150 . . . . . . 155 . . . 6171 1 715 . 1 1 64 64 HIS HE1 H 1 8.5855 0.0050 . . . . . . 155 . . . 6171 1 716 . 1 1 64 64 HIS H H 1 7.8996 0.0210 . . . . . . 155 . . . 6171 1 717 . 1 1 64 64 HIS N N 15 109.2260 0.0000 . . . . . . 155 . . . 6171 1 718 . 1 1 65 65 CYS CA C 13 54.5862 0.1220 . . . . . . 156 . . . 6171 1 719 . 1 1 65 65 CYS CB C 13 40.8628 0.1040 . . . . . . 156 . . . 6171 1 720 . 1 1 65 65 CYS HA H 1 5.0676 0.0380 . . . . . . 156 . . . 6171 1 721 . 1 1 65 65 CYS HB2 H 1 2.6694 0.0160 . . . . . . 156 . . . 6171 1 722 . 1 1 65 65 CYS HB3 H 1 2.5460 0.0290 . . . . . . 156 . . . 6171 1 723 . 1 1 65 65 CYS H H 1 9.3146 0.0250 . . . . . . 156 . . . 6171 1 724 . 1 1 65 65 CYS N N 15 121.3607 0.0470 . . . . . . 156 . . . 6171 1 725 . 1 1 66 66 GLN CA C 13 53.6908 0.1820 . . . . . . 157 . . . 6171 1 726 . 1 1 66 66 GLN CB C 13 32.3424 0.0820 . . . . . . 157 . . . 6171 1 727 . 1 1 66 66 GLN CG C 13 33.3208 0.0070 . . . . . . 157 . . . 6171 1 728 . 1 1 66 66 GLN HA H 1 4.8423 0.0180 . . . . . . 157 . . . 6171 1 729 . 1 1 66 66 GLN HB2 H 1 1.6852 0.0160 . . . . . . 157 . . . 6171 1 730 . 1 1 66 66 GLN HB3 H 1 1.3162 0.0280 . . . . . . 157 . . . 6171 1 731 . 1 1 66 66 GLN HE21 H 1 7.7250 0.0020 . . . . . . 157 . . . 6171 1 732 . 1 1 66 66 GLN HE22 H 1 6.9242 0.0120 . . . . . . 157 . . . 6171 1 733 . 1 1 66 66 GLN HG2 H 1 2.4510 0.0170 . . . . . . 157 . . . 6171 1 734 . 1 1 66 66 GLN HG3 H 1 2.4510 0.0170 . . . . . . 157 . . . 6171 1 735 . 1 1 66 66 GLN H H 1 9.0605 0.0150 . . . . . . 157 . . . 6171 1 736 . 1 1 66 66 GLN N N 15 126.8310 0.0000 . . . . . . 157 . . . 6171 1 737 . 1 1 66 66 GLN NE2 N 15 113.2677 0.0050 . . . . . . 157 . . . 6171 1 738 . 1 1 67 67 VAL CA C 13 63.2152 0.2620 . . . . . . 158 . . . 6171 1 739 . 1 1 67 67 VAL CB C 13 32.2973 0.2340 . . . . . . 158 . . . 6171 1 740 . 1 1 67 67 VAL CG1 C 13 20.4082 0.1130 . . . . . . 158 . . . 6171 1 741 . 1 1 67 67 VAL CG2 C 13 21.2747 0.1150 . . . . . . 158 . . . 6171 1 742 . 1 1 67 67 VAL HA H 1 3.4564 0.0180 . . . . . . 158 . . . 6171 1 743 . 1 1 67 67 VAL HB H 1 1.8623 0.0200 . . . . . . 158 . . . 6171 1 744 . 1 1 67 67 VAL HG11 H 1 0.8449 0.0320 . . . . . . 158 . . . 6171 1 745 . 1 1 67 67 VAL HG12 H 1 0.8449 0.0320 . . . . . . 158 . . . 6171 1 746 . 1 1 67 67 VAL HG13 H 1 0.8449 0.0320 . . . . . . 158 . . . 6171 1 747 . 1 1 67 67 VAL HG21 H 1 0.7708 0.0520 . . . . . . 158 . . . 6171 1 748 . 1 1 67 67 VAL HG22 H 1 0.7708 0.0520 . . . . . . 158 . . . 6171 1 749 . 1 1 67 67 VAL HG23 H 1 0.7708 0.0520 . . . . . . 158 . . . 6171 1 750 . 1 1 67 67 VAL H H 1 8.5717 0.0200 . . . . . . 158 . . . 6171 1 751 . 1 1 67 67 VAL N N 15 127.7491 0.1760 . . . . . . 158 . . . 6171 1 752 . 1 1 68 68 ASN CA C 13 55.2017 0.1340 . . . . . . 159 . . . 6171 1 753 . 1 1 68 68 ASN CB C 13 37.9763 0.0530 . . . . . . 159 . . . 6171 1 754 . 1 1 68 68 ASN HA H 1 4.3351 0.0110 . . . . . . 159 . . . 6171 1 755 . 1 1 68 68 ASN HB2 H 1 2.7659 0.0080 . . . . . . 159 . . . 6171 1 756 . 1 1 68 68 ASN HB3 H 1 2.5959 0.0120 . . . . . . 159 . . . 6171 1 757 . 1 1 68 68 ASN HD21 H 1 7.5080 0.0070 . . . . . . 159 . . . 6171 1 758 . 1 1 68 68 ASN HD22 H 1 6.6099 0.0290 . . . . . . 159 . . . 6171 1 759 . 1 1 68 68 ASN H H 1 7.9302 0.0230 . . . . . . 159 . . . 6171 1 760 . 1 1 68 68 ASN N N 15 129.1743 0.0110 . . . . . . 159 . . . 6171 1 761 . 1 1 68 68 ASN ND2 N 15 110.3615 0.0010 . . . . . . 159 . . . 6171 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 6171 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 800 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 6171 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 8 8 CYS H H 1 . . 1 1 8 8 CYS HA H 1 . 1.160 . . 1.000 . . . . . . . . . . . 6171 1 2 3JHNHA . 1 1 10 10 LYS H H 1 . . 1 1 10 10 LYS HA H 1 . 4.339 . . 1.000 . . . . . . . . . . . 6171 1 3 3JHNHA . 1 1 13 13 LEU H H 1 . . 1 1 13 13 LEU HA H 1 . 9.442 . . 1.000 . . . . . . . . . . . 6171 1 4 3JHNHA . 1 1 14 14 THR H H 1 . . 1 1 14 14 THR HA H 1 . 9.662 . . 1.000 . . . . . . . . . . . 6171 1 5 3JHNHA . 1 1 18 18 GLY H H 1 . . 1 1 18 18 GLY HA H 1 . 9.999 . . 1.000 . . . . . . . . . . . 6171 1 6 3JHNHA . 1 1 19 19 LYS H H 1 . . 1 1 19 19 LYS HA H 1 . 10.664 . . 1.000 . . . . . . . . . . . 6171 1 7 3JHNHA . 1 1 38 38 ARG H H 1 . . 1 1 38 38 ARG HA H 1 . 9.059 . . 1.000 . . . . . . . . . . . 6171 1 8 3JHNHA . 1 1 39 39 CYS H H 1 . . 1 1 39 39 CYS HA H 1 . 4.292 . . 1.000 . . . . . . . . . . . 6171 1 9 3JHNHA . 1 1 42 42 ASP H H 1 . . 1 1 42 42 ASP HA H 1 . 10.793 . . 1.000 . . . . . . . . . . . 6171 1 10 3JHNHA . 1 1 43 43 PHE H H 1 . . 1 1 43 43 PHE HA H 1 . 10.409 . . 1.000 . . . . . . . . . . . 6171 1 11 3JHNHA . 1 1 44 44 HIS H H 1 . . 1 1 44 44 HIS HA H 1 . 5.815 . . 1.000 . . . . . . . . . . . 6171 1 12 3JHNHA . 1 1 45 45 LEU H H 1 . . 1 1 45 45 LEU HA H 1 . 11.088 . . 1.000 . . . . . . . . . . . 6171 1 13 3JHNHA . 1 1 49 49 SER H H 1 . . 1 1 49 49 SER HA H 1 . 10.126 . . 1.000 . . . . . . . . . . . 6171 1 14 3JHNHA . 1 1 50 50 ARG H H 1 . . 1 1 50 50 ARG HA H 1 . 9.064 . . 1.000 . . . . . . . . . . . 6171 1 15 3JHNHA . 1 1 56 56 GLY H H 1 . . 1 1 56 56 GLY HA H 1 . 10.207 . . 1.000 . . . . . . . . . . . 6171 1 16 3JHNHA . 1 1 58 58 TRP H H 1 . . 1 1 58 58 TRP HA H 1 . 2.841 . . 1.000 . . . . . . . . . . . 6171 1 17 3JHNHA . 1 1 59 59 SER H H 1 . . 1 1 59 59 SER HA H 1 . 9.445 . . 1.000 . . . . . . . . . . . 6171 1 18 3JHNHA . 1 1 63 63 PRO H H 1 . . 1 1 63 63 PRO HA H 1 . 8.699 . . 1.000 . . . . . . . . . . . 6171 1 19 3JHNHA . 1 1 64 64 HIS H H 1 . . 1 1 64 64 HIS HA H 1 . 10.068 . . 1.000 . . . . . . . . . . . 6171 1 20 3JHNHA . 1 1 65 65 CYS H H 1 . . 1 1 65 65 CYS HA H 1 . 10.427 . . 1.000 . . . . . . . . . . . 6171 1 stop_ save_