data_52617 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52617 _Entry.Title ; Backbone chemical shift assignments of DRB2 dsRBD2 (i.e., DRB2 (84-196)) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-09-24 _Entry.Accession_date 2024-09-24 _Entry.Last_release_date 2024-09-25 _Entry.Original_release_date 2024-09-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Near-complete backbone chemical shift assignments of DRB2 dsRBD2 (i.e., DRB2 (84-196)) long with the extended helix' _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.ORCID _Entry_author.Entry_ID 1 Debadutta Patra . D.P. . 0000-0002-4427-7357 52617 2 Upasana Rai . U.R. . . 52617 3 'Mandar V.' Deshmukh . M.V.D. . 0000-0003-2447-9725 52617 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'CSIR - Centre for Cellular and Molecular Biology' . 52617 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52617 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 304 52617 '15N chemical shifts' 94 52617 '1H chemical shifts' 94 52617 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 . . 2025-11-19 . original BMRB . 52617 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52618 'Backbone and sidechain chemical shift assignment of DRB2 dsRBD1 (i.e., DRB2 (1-72))' 52617 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52617 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39881054 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Chemical shift assignments of DRB2 domains, a dsRNA binding protein in A. thaliana RNAi pathway ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 19 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 71 _Citation.Page_last 76 _Citation.Year 2025 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Debadutta Patra . D.P. . . 52617 1 2 Upasana Rai . U.R. . . 52617 1 3 'Mandar V.' Deshmukh . M.V.D. . . 52617 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52617 _Assembly.ID 1 _Assembly.Name 'DRB2 dsRBD2' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'DRB2 dsRBD2' 1 $entity_1 . . yes native no no . . . 52617 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52617 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_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 ; METGVYKNLLQEIAQRVGAP LPRYTTFRSGLGHQPVFTGT VELAGITFTGDPAKNKKQAE KNAAMAAWSSLKQLAKETSS SMPEPENIDELEQVIIARAL INYRIKENIGTGSSLEHHHH HH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq E84.........S196 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'DRB2 dsRBD2' _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 . 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 yes UNP Q9SKN2 . . . . . . . . . . . . . . . . 52617 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'dsRNA binding protein; miRNA regulation and biogenesis; viral replication complex arrest; antiviral defence system' 52617 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 83 MET . 52617 1 2 84 GLU . 52617 1 3 85 THR . 52617 1 4 86 GLY . 52617 1 5 87 VAL . 52617 1 6 88 TYR . 52617 1 7 89 LYS . 52617 1 8 90 ASN . 52617 1 9 91 LEU . 52617 1 10 92 LEU . 52617 1 11 93 GLN . 52617 1 12 94 GLU . 52617 1 13 95 ILE . 52617 1 14 96 ALA . 52617 1 15 97 GLN . 52617 1 16 98 ARG . 52617 1 17 99 VAL . 52617 1 18 100 GLY . 52617 1 19 101 ALA . 52617 1 20 102 PRO . 52617 1 21 103 LEU . 52617 1 22 104 PRO . 52617 1 23 105 ARG . 52617 1 24 106 TYR . 52617 1 25 107 THR . 52617 1 26 108 THR . 52617 1 27 109 PHE . 52617 1 28 110 ARG . 52617 1 29 111 SER . 52617 1 30 112 GLY . 52617 1 31 113 LEU . 52617 1 32 114 GLY . 52617 1 33 115 HIS . 52617 1 34 116 GLN . 52617 1 35 117 PRO . 52617 1 36 118 VAL . 52617 1 37 119 PHE . 52617 1 38 120 THR . 52617 1 39 121 GLY . 52617 1 40 122 THR . 52617 1 41 123 VAL . 52617 1 42 124 GLU . 52617 1 43 125 LEU . 52617 1 44 126 ALA . 52617 1 45 127 GLY . 52617 1 46 128 ILE . 52617 1 47 129 THR . 52617 1 48 130 PHE . 52617 1 49 131 THR . 52617 1 50 132 GLY . 52617 1 51 133 ASP . 52617 1 52 134 PRO . 52617 1 53 135 ALA . 52617 1 54 136 LYS . 52617 1 55 137 ASN . 52617 1 56 138 LYS . 52617 1 57 139 LYS . 52617 1 58 140 GLN . 52617 1 59 141 ALA . 52617 1 60 142 GLU . 52617 1 61 143 LYS . 52617 1 62 144 ASN . 52617 1 63 145 ALA . 52617 1 64 146 ALA . 52617 1 65 147 MET . 52617 1 66 148 ALA . 52617 1 67 149 ALA . 52617 1 68 150 TRP . 52617 1 69 151 SER . 52617 1 70 152 SER . 52617 1 71 153 LEU . 52617 1 72 154 LYS . 52617 1 73 155 GLN . 52617 1 74 156 LEU . 52617 1 75 157 ALA . 52617 1 76 158 LYS . 52617 1 77 159 GLU . 52617 1 78 160 THR . 52617 1 79 161 SER . 52617 1 80 162 SER . 52617 1 81 163 SER . 52617 1 82 164 MET . 52617 1 83 165 PRO . 52617 1 84 166 GLU . 52617 1 85 167 PRO . 52617 1 86 168 GLU . 52617 1 87 169 ASN . 52617 1 88 170 ILE . 52617 1 89 171 ASP . 52617 1 90 172 GLU . 52617 1 91 173 LEU . 52617 1 92 174 GLU . 52617 1 93 175 GLN . 52617 1 94 176 VAL . 52617 1 95 177 ILE . 52617 1 96 178 ILE . 52617 1 97 179 ALA . 52617 1 98 180 ARG . 52617 1 99 181 ALA . 52617 1 100 182 LEU . 52617 1 101 183 ILE . 52617 1 102 184 ASN . 52617 1 103 185 TYR . 52617 1 104 186 ARG . 52617 1 105 187 ILE . 52617 1 106 188 LYS . 52617 1 107 189 GLU . 52617 1 108 190 ASN . 52617 1 109 191 ILE . 52617 1 110 192 GLY . 52617 1 111 193 THR . 52617 1 112 194 GLY . 52617 1 113 195 SER . 52617 1 114 196 SER . 52617 1 115 197 LEU . 52617 1 116 198 GLU . 52617 1 117 199 HIS . 52617 1 118 200 HIS . 52617 1 119 201 HIS . 52617 1 120 202 HIS . 52617 1 121 203 HIS . 52617 1 122 204 HIS . 52617 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 52617 1 . GLU 2 2 52617 1 . THR 3 3 52617 1 . GLY 4 4 52617 1 . VAL 5 5 52617 1 . TYR 6 6 52617 1 . LYS 7 7 52617 1 . ASN 8 8 52617 1 . LEU 9 9 52617 1 . LEU 10 10 52617 1 . GLN 11 11 52617 1 . GLU 12 12 52617 1 . ILE 13 13 52617 1 . ALA 14 14 52617 1 . GLN 15 15 52617 1 . ARG 16 16 52617 1 . VAL 17 17 52617 1 . GLY 18 18 52617 1 . ALA 19 19 52617 1 . PRO 20 20 52617 1 . LEU 21 21 52617 1 . PRO 22 22 52617 1 . ARG 23 23 52617 1 . TYR 24 24 52617 1 . THR 25 25 52617 1 . THR 26 26 52617 1 . PHE 27 27 52617 1 . ARG 28 28 52617 1 . SER 29 29 52617 1 . GLY 30 30 52617 1 . LEU 31 31 52617 1 . GLY 32 32 52617 1 . HIS 33 33 52617 1 . GLN 34 34 52617 1 . PRO 35 35 52617 1 . VAL 36 36 52617 1 . PHE 37 37 52617 1 . THR 38 38 52617 1 . GLY 39 39 52617 1 . THR 40 40 52617 1 . VAL 41 41 52617 1 . GLU 42 42 52617 1 . LEU 43 43 52617 1 . ALA 44 44 52617 1 . GLY 45 45 52617 1 . ILE 46 46 52617 1 . THR 47 47 52617 1 . PHE 48 48 52617 1 . THR 49 49 52617 1 . GLY 50 50 52617 1 . ASP 51 51 52617 1 . PRO 52 52 52617 1 . ALA 53 53 52617 1 . LYS 54 54 52617 1 . ASN 55 55 52617 1 . LYS 56 56 52617 1 . LYS 57 57 52617 1 . GLN 58 58 52617 1 . ALA 59 59 52617 1 . GLU 60 60 52617 1 . LYS 61 61 52617 1 . ASN 62 62 52617 1 . ALA 63 63 52617 1 . ALA 64 64 52617 1 . MET 65 65 52617 1 . ALA 66 66 52617 1 . ALA 67 67 52617 1 . TRP 68 68 52617 1 . SER 69 69 52617 1 . SER 70 70 52617 1 . LEU 71 71 52617 1 . LYS 72 72 52617 1 . GLN 73 73 52617 1 . LEU 74 74 52617 1 . ALA 75 75 52617 1 . LYS 76 76 52617 1 . GLU 77 77 52617 1 . THR 78 78 52617 1 . SER 79 79 52617 1 . SER 80 80 52617 1 . SER 81 81 52617 1 . MET 82 82 52617 1 . PRO 83 83 52617 1 . GLU 84 84 52617 1 . PRO 85 85 52617 1 . GLU 86 86 52617 1 . ASN 87 87 52617 1 . ILE 88 88 52617 1 . ASP 89 89 52617 1 . GLU 90 90 52617 1 . LEU 91 91 52617 1 . GLU 92 92 52617 1 . GLN 93 93 52617 1 . VAL 94 94 52617 1 . ILE 95 95 52617 1 . ILE 96 96 52617 1 . ALA 97 97 52617 1 . ARG 98 98 52617 1 . ALA 99 99 52617 1 . LEU 100 100 52617 1 . ILE 101 101 52617 1 . ASN 102 102 52617 1 . TYR 103 103 52617 1 . ARG 104 104 52617 1 . ILE 105 105 52617 1 . LYS 106 106 52617 1 . GLU 107 107 52617 1 . ASN 108 108 52617 1 . ILE 109 109 52617 1 . GLY 110 110 52617 1 . THR 111 111 52617 1 . GLY 112 112 52617 1 . SER 113 113 52617 1 . SER 114 114 52617 1 . LEU 115 115 52617 1 . GLU 116 116 52617 1 . HIS 117 117 52617 1 . HIS 118 118 52617 1 . HIS 119 119 52617 1 . HIS 120 120 52617 1 . HIS 121 121 52617 1 . HIS 122 122 52617 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52617 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 3702 organism . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . 52617 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52617 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) RIPL . plasmid . . pET30a . . . 52617 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52617 _Sample.ID 1 _Sample.Name 'DRB2 dsRBD2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DRB2 dsRBD2' '[U-98% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 52617 1 2 'DRB2 dsRBD2 triple labelled' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 360 . . uM . . . . 52617 1 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 52617 1 4 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 52617 1 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 52617 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52617 _Sample_condition_list.ID 1 _Sample_condition_list.Name HEPES _Sample_condition_list.Details '20 mM HEPES (pH 6.8), 200 mM NaCl, 2 mM DTT' 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' 200 . mM 52617 1 pH 6.8 . pH 52617 1 pressure 1 . atm 52617 1 temperature 298 . K 52617 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52617 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52617 1 'peak picking' . 52617 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52617 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52617 2 processing . 52617 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52617 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz' _NMR_spectrometer.Details 'CP II cryogenically cooled probe and four channel spectrometer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52617 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52617 1 2 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52617 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52617 1 4 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52617 1 5 '3D HN(CO)CACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52617 1 6 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52617 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52617 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52617 1 H 1 DSS water . . . . ppm 4.704 internal direct 1.000000000 . . . . . 52617 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52617 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52617 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'DRB2 dsRBD2' _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 $chem_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 3 '3D HNCO' . . . 52617 1 4 '3D HN(CA)CO' . . . 52617 1 5 '3D HN(CO)CACB' . . . 52617 1 6 '3D HNCACB' . . . 52617 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52617 1 2 $software_2 . . 52617 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 THR C C 13 175.006 0.0 . 1 . . . . . 85 THR C . 52617 1 2 . 1 . 1 3 3 THR CA C 13 62.573 0.0 . 1 . . . . . 85 THR CA . 52617 1 3 . 1 . 1 3 3 THR CB C 13 68.883 0.0 . 1 . . . . . 85 THR CB . 52617 1 4 . 1 . 1 4 4 GLY H H 1 8.447 0.006 . 1 . . . . . 86 GLY H . 52617 1 5 . 1 . 1 4 4 GLY C C 13 174.552 0.0 . 1 . . . . . 86 GLY C . 52617 1 6 . 1 . 1 4 4 GLY CA C 13 45.959 0.304 . 1 . . . . . 86 GLY CA . 52617 1 7 . 1 . 1 4 4 GLY N N 15 111.866 0.09 . 1 . . . . . 86 GLY N . 52617 1 8 . 1 . 1 5 5 VAL H H 1 7.632 0.002 . 1 . . . . . 87 VAL H . 52617 1 9 . 1 . 1 5 5 VAL C C 13 177.346 0.0 . 1 . . . . . 87 VAL C . 52617 1 10 . 1 . 1 5 5 VAL CA C 13 64.422 0.196 . 1 . . . . . 87 VAL CA . 52617 1 11 . 1 . 1 5 5 VAL CB C 13 30.746 0.154 . 1 . . . . . 87 VAL CB . 52617 1 12 . 1 . 1 5 5 VAL N N 15 121.119 0.05 . 1 . . . . . 87 VAL N . 52617 1 13 . 1 . 1 6 6 TYR H H 1 7.411 0.003 . 1 . . . . . 88 TYR H . 52617 1 14 . 1 . 1 6 6 TYR C C 13 177.667 0.0 . 1 . . . . . 88 TYR C . 52617 1 15 . 1 . 1 6 6 TYR CA C 13 61.733 0.261 . 1 . . . . . 88 TYR CA . 52617 1 16 . 1 . 1 6 6 TYR CB C 13 36.54 0.0 . 1 . . . . . 88 TYR CB . 52617 1 17 . 1 . 1 6 6 TYR N N 15 120.142 0.087 . 1 . . . . . 88 TYR N . 52617 1 18 . 1 . 1 7 7 LYS H H 1 8.188 0.004 . 1 . . . . . 89 LYS H . 52617 1 19 . 1 . 1 7 7 LYS C C 13 180.262 0.0 . 1 . . . . . 89 LYS C . 52617 1 20 . 1 . 1 7 7 LYS CA C 13 60.181 0.239 . 1 . . . . . 89 LYS CA . 52617 1 21 . 1 . 1 7 7 LYS CB C 13 31.641 0.195 . 1 . . . . . 89 LYS CB . 52617 1 22 . 1 . 1 7 7 LYS N N 15 120.046 0.091 . 1 . . . . . 89 LYS N . 52617 1 23 . 1 . 1 8 8 ASN H H 1 7.865 0.007 . 1 . . . . . 90 ASN H . 52617 1 24 . 1 . 1 8 8 ASN C C 13 177.5 0.0 . 1 . . . . . 90 ASN C . 52617 1 25 . 1 . 1 8 8 ASN CA C 13 55.934 0.0 . 1 . . . . . 90 ASN CA . 52617 1 26 . 1 . 1 8 8 ASN CB C 13 37.117 0.0 . 1 . . . . . 90 ASN CB . 52617 1 27 . 1 . 1 8 8 ASN N N 15 119.415 0.138 . 1 . . . . . 90 ASN N . 52617 1 28 . 1 . 1 9 9 LEU H H 1 7.595 0.006 . 1 . . . . . 91 LEU H . 52617 1 29 . 1 . 1 9 9 LEU C C 13 179.256 0.0 . 1 . . . . . 91 LEU C . 52617 1 30 . 1 . 1 9 9 LEU CA C 13 57.544 0.0 . 1 . . . . . 91 LEU CA . 52617 1 31 . 1 . 1 9 9 LEU CB C 13 39.988 0.0 . 1 . . . . . 91 LEU CB . 52617 1 32 . 1 . 1 9 9 LEU N N 15 122.423 0.129 . 1 . . . . . 91 LEU N . 52617 1 33 . 1 . 1 10 10 LEU H H 1 7.911 0.007 . 1 . . . . . 92 LEU H . 52617 1 34 . 1 . 1 10 10 LEU C C 13 178.827 0.0 . 1 . . . . . 92 LEU C . 52617 1 35 . 1 . 1 10 10 LEU CA C 13 57.39 0.0 . 1 . . . . . 92 LEU CA . 52617 1 36 . 1 . 1 10 10 LEU CB C 13 39.945 0.0 . 1 . . . . . 92 LEU CB . 52617 1 37 . 1 . 1 10 10 LEU N N 15 116.776 0.13 . 1 . . . . . 92 LEU N . 52617 1 38 . 1 . 1 11 11 GLN H H 1 7.636 0.009 . 1 . . . . . 93 GLN H . 52617 1 39 . 1 . 1 11 11 GLN C C 13 177.942 0.0 . 1 . . . . . 93 GLN C . 52617 1 40 . 1 . 1 11 11 GLN CA C 13 59.069 0.0 . 1 . . . . . 93 GLN CA . 52617 1 41 . 1 . 1 11 11 GLN CB C 13 26.872 0.0 . 1 . . . . . 93 GLN CB . 52617 1 42 . 1 . 1 11 11 GLN N N 15 118.781 0.119 . 1 . . . . . 93 GLN N . 52617 1 43 . 1 . 1 12 12 GLU H H 1 7.804 0.003 . 1 . . . . . 94 GLU H . 52617 1 44 . 1 . 1 12 12 GLU C C 13 179.476 0.0 . 1 . . . . . 94 GLU C . 52617 1 45 . 1 . 1 12 12 GLU CA C 13 58.951 0.0 . 1 . . . . . 94 GLU CA . 52617 1 46 . 1 . 1 12 12 GLU CB C 13 27.872 0.0 . 1 . . . . . 94 GLU CB . 52617 1 47 . 1 . 1 12 12 GLU N N 15 120.971 0.032 . 1 . . . . . 94 GLU N . 52617 1 48 . 1 . 1 13 13 ILE H H 1 8.105 0.002 . 1 . . . . . 95 ILE H . 52617 1 49 . 1 . 1 13 13 ILE C C 13 177.208 0.0 . 1 . . . . . 95 ILE C . 52617 1 50 . 1 . 1 13 13 ILE CA C 13 63.392 0.0 . 1 . . . . . 95 ILE CA . 52617 1 51 . 1 . 1 13 13 ILE CB C 13 35.325 0.0 . 1 . . . . . 95 ILE CB . 52617 1 52 . 1 . 1 13 13 ILE N N 15 119.779 0.031 . 1 . . . . . 95 ILE N . 52617 1 53 . 1 . 1 14 14 ALA H H 1 8.133 0.001 . 1 . . . . . 96 ALA H . 52617 1 54 . 1 . 1 14 14 ALA C C 13 179.005 0.0 . 1 . . . . . 96 ALA C . 52617 1 55 . 1 . 1 14 14 ALA CA C 13 55.257 0.0 . 1 . . . . . 96 ALA CA . 52617 1 56 . 1 . 1 14 14 ALA CB C 13 16.632 0.0 . 1 . . . . . 96 ALA CB . 52617 1 57 . 1 . 1 14 14 ALA N N 15 121.387 0.049 . 1 . . . . . 96 ALA N . 52617 1 58 . 1 . 1 15 15 GLN H H 1 7.818 0.008 . 1 . . . . . 97 GLN H . 52617 1 59 . 1 . 1 15 15 GLN C C 13 179.63 0.0 . 1 . . . . . 97 GLN C . 52617 1 60 . 1 . 1 15 15 GLN CA C 13 58.408 0.0 . 1 . . . . . 97 GLN CA . 52617 1 61 . 1 . 1 15 15 GLN CB C 13 27.486 0.0 . 1 . . . . . 97 GLN CB . 52617 1 62 . 1 . 1 15 15 GLN N N 15 116.105 0.109 . 1 . . . . . 97 GLN N . 52617 1 63 . 1 . 1 16 16 ARG H H 1 8.059 0.004 . 1 . . . . . 98 ARG H . 52617 1 64 . 1 . 1 16 16 ARG C C 13 178.412 0.0 . 1 . . . . . 98 ARG C . 52617 1 65 . 1 . 1 16 16 ARG CA C 13 58.569 0.0 . 1 . . . . . 98 ARG CA . 52617 1 66 . 1 . 1 16 16 ARG CB C 13 29.482 0.0 . 1 . . . . . 98 ARG CB . 52617 1 67 . 1 . 1 16 16 ARG N N 15 120.075 0.049 . 1 . . . . . 98 ARG N . 52617 1 68 . 1 . 1 17 17 VAL H H 1 7.789 0.005 . 1 . . . . . 99 VAL H . 52617 1 69 . 1 . 1 17 17 VAL C C 13 175.738 0.01 . 1 . . . . . 99 VAL C . 52617 1 70 . 1 . 1 17 17 VAL CA C 13 60.587 0.0 . 1 . . . . . 99 VAL CA . 52617 1 71 . 1 . 1 17 17 VAL CB C 13 30.77 0.0 . 1 . . . . . 99 VAL CB . 52617 1 72 . 1 . 1 17 17 VAL N N 15 111.265 0.119 . 1 . . . . . 99 VAL N . 52617 1 73 . 1 . 1 18 18 GLY H H 1 7.654 0.008 . 1 . . . . . 100 GLY H . 52617 1 74 . 1 . 1 18 18 GLY C C 13 174.005 0.0 . 1 . . . . . 100 GLY C . 52617 1 75 . 1 . 1 18 18 GLY CA C 13 45.674 0.0 . 1 . . . . . 100 GLY CA . 52617 1 76 . 1 . 1 18 18 GLY N N 15 111.424 0.084 . 1 . . . . . 100 GLY N . 52617 1 77 . 1 . 1 19 19 ALA H H 1 8.198 0.002 . 1 . . . . . 101 ALA H . 52617 1 78 . 1 . 1 19 19 ALA C C 13 173.814 0.0 . 1 . . . . . 101 ALA C . 52617 1 79 . 1 . 1 19 19 ALA CA C 13 49.204 0.0 . 1 . . . . . 101 ALA CA . 52617 1 80 . 1 . 1 19 19 ALA CB C 13 18.326 0.0 . 1 . . . . . 101 ALA CB . 52617 1 81 . 1 . 1 19 19 ALA N N 15 124.499 0.022 . 1 . . . . . 101 ALA N . 52617 1 82 . 1 . 1 22 22 PRO C C 13 174.807 0.01 . 1 . . . . . 104 PRO C . 52617 1 83 . 1 . 1 22 22 PRO CA C 13 62.605 0.039 . 1 . . . . . 104 PRO CA . 52617 1 84 . 1 . 1 22 22 PRO CB C 13 31.048 0.0 . 1 . . . . . 104 PRO CB . 52617 1 85 . 1 . 1 23 23 ARG H H 1 7.711 0.007 . 1 . . . . . 105 ARG H . 52617 1 86 . 1 . 1 23 23 ARG C C 13 175.331 0.0 . 1 . . . . . 105 ARG C . 52617 1 87 . 1 . 1 23 23 ARG CA C 13 54.071 0.0 . 1 . . . . . 105 ARG CA . 52617 1 88 . 1 . 1 23 23 ARG CB C 13 31.95 0.0 . 1 . . . . . 105 ARG CB . 52617 1 89 . 1 . 1 23 23 ARG N N 15 122.45 0.092 . 1 . . . . . 105 ARG N . 52617 1 90 . 1 . 1 24 24 TYR H H 1 9.149 0.001 . 1 . . . . . 106 TYR H . 52617 1 91 . 1 . 1 24 24 TYR C C 13 175.864 0.0 . 1 . . . . . 106 TYR C . 52617 1 92 . 1 . 1 24 24 TYR CA C 13 57.475 0.0 . 1 . . . . . 106 TYR CA . 52617 1 93 . 1 . 1 24 24 TYR CB C 13 39.323 0.0 . 1 . . . . . 106 TYR CB . 52617 1 94 . 1 . 1 24 24 TYR N N 15 128.796 0.03 . 1 . . . . . 106 TYR N . 52617 1 95 . 1 . 1 25 25 THR H H 1 8.502 0.001 . 1 . . . . . 107 THR H . 52617 1 96 . 1 . 1 25 25 THR C C 13 173.142 0.0 . 1 . . . . . 107 THR C . 52617 1 97 . 1 . 1 25 25 THR CA C 13 61.137 0.0 . 1 . . . . . 107 THR CA . 52617 1 98 . 1 . 1 25 25 THR CB C 13 70.442 0.0 . 1 . . . . . 107 THR CB . 52617 1 99 . 1 . 1 25 25 THR N N 15 118.69 0.023 . 1 . . . . . 107 THR N . 52617 1 100 . 1 . 1 26 26 THR H H 1 8.348 0.002 . 1 . . . . . 108 THR H . 52617 1 101 . 1 . 1 26 26 THR C C 13 173.293 0.0 . 1 . . . . . 108 THR C . 52617 1 102 . 1 . 1 26 26 THR CA C 13 60.357 0.0 . 1 . . . . . 108 THR CA . 52617 1 103 . 1 . 1 26 26 THR CB C 13 71.841 0.0 . 1 . . . . . 108 THR CB . 52617 1 104 . 1 . 1 26 26 THR N N 15 116.386 0.033 . 1 . . . . . 108 THR N . 52617 1 105 . 1 . 1 27 27 PHE C C 13 174.19 0.0 . 1 . . . . . 109 PHE C . 52617 1 106 . 1 . 1 27 27 PHE CA C 13 59.728 0.0 . 1 . . . . . 109 PHE CA . 52617 1 107 . 1 . 1 27 27 PHE CB C 13 40.41 0.0 . 1 . . . . . 109 PHE CB . 52617 1 108 . 1 . 1 28 28 ARG H H 1 8.725 0.004 . 1 . . . . . 110 ARG H . 52617 1 109 . 1 . 1 28 28 ARG C C 13 175.286 0.0 . 1 . . . . . 110 ARG C . 52617 1 110 . 1 . 1 28 28 ARG CA C 13 55.086 0.0 . 1 . . . . . 110 ARG CA . 52617 1 111 . 1 . 1 28 28 ARG CB C 13 30.202 0.0 . 1 . . . . . 110 ARG CB . 52617 1 112 . 1 . 1 28 28 ARG N N 15 126.121 0.167 . 1 . . . . . 110 ARG N . 52617 1 113 . 1 . 1 29 29 SER H H 1 8.736 0.003 . 1 . . . . . 111 SER H . 52617 1 114 . 1 . 1 29 29 SER C C 13 173.76 0.0 . 1 . . . . . 111 SER C . 52617 1 115 . 1 . 1 29 29 SER CA C 13 56.909 0.0 . 1 . . . . . 111 SER CA . 52617 1 116 . 1 . 1 29 29 SER CB C 13 64.605 0.0 . 1 . . . . . 111 SER CB . 52617 1 117 . 1 . 1 29 29 SER N N 15 121.991 0.05 . 1 . . . . . 111 SER N . 52617 1 118 . 1 . 1 30 30 GLY H H 1 8.136 0.001 . 1 . . . . . 112 GLY H . 52617 1 119 . 1 . 1 30 30 GLY C C 13 174.425 0.0 . 1 . . . . . 112 GLY C . 52617 1 120 . 1 . 1 30 30 GLY CA C 13 43.874 0.0 . 1 . . . . . 112 GLY CA . 52617 1 121 . 1 . 1 30 30 GLY N N 15 109.514 0.01 . 1 . . . . . 112 GLY N . 52617 1 122 . 1 . 1 35 35 PRO C C 13 175.422 0.004 . 1 . . . . . 117 PRO C . 52617 1 123 . 1 . 1 35 35 PRO CA C 13 62.726 0.034 . 1 . . . . . 117 PRO CA . 52617 1 124 . 1 . 1 35 35 PRO CB C 13 31.21 0.0 . 1 . . . . . 117 PRO CB . 52617 1 125 . 1 . 1 36 36 VAL H H 1 7.497 0.014 . 1 . . . . . 118 VAL H . 52617 1 126 . 1 . 1 36 36 VAL C C 13 174.045 0.0 . 1 . . . . . 118 VAL C . 52617 1 127 . 1 . 1 36 36 VAL CA C 13 60.512 0.0 . 1 . . . . . 118 VAL CA . 52617 1 128 . 1 . 1 36 36 VAL CB C 13 33.762 0.0 . 1 . . . . . 118 VAL CB . 52617 1 129 . 1 . 1 36 36 VAL N N 15 119.235 0.073 . 1 . . . . . 118 VAL N . 52617 1 130 . 1 . 1 37 37 PHE H H 1 8.908 0.001 . 1 . . . . . 119 PHE H . 52617 1 131 . 1 . 1 37 37 PHE C C 13 174.43 0.0 . 1 . . . . . 119 PHE C . 52617 1 132 . 1 . 1 37 37 PHE CA C 13 55.844 0.0 . 1 . . . . . 119 PHE CA . 52617 1 133 . 1 . 1 37 37 PHE CB C 13 41.769 0.0 . 1 . . . . . 119 PHE CB . 52617 1 134 . 1 . 1 37 37 PHE N N 15 122.31 0.042 . 1 . . . . . 119 PHE N . 52617 1 135 . 1 . 1 38 38 THR H H 1 8.668 0.002 . 1 . . . . . 120 THR H . 52617 1 136 . 1 . 1 38 38 THR C C 13 172.711 0.0 . 1 . . . . . 120 THR C . 52617 1 137 . 1 . 1 38 38 THR CA C 13 62.293 0.0 . 1 . . . . . 120 THR CA . 52617 1 138 . 1 . 1 38 38 THR CB C 13 69.846 0.0 . 1 . . . . . 120 THR CB . 52617 1 139 . 1 . 1 38 38 THR N N 15 118.747 0.028 . 1 . . . . . 120 THR N . 52617 1 140 . 1 . 1 39 39 GLY H H 1 9.51 0.001 . 1 . . . . . 121 GLY H . 52617 1 141 . 1 . 1 39 39 GLY C C 13 171.6 0.0 . 1 . . . . . 121 GLY C . 52617 1 142 . 1 . 1 39 39 GLY CA C 13 43.378 0.0 . 1 . . . . . 121 GLY CA . 52617 1 143 . 1 . 1 39 39 GLY N N 15 116.997 0.016 . 1 . . . . . 121 GLY N . 52617 1 144 . 1 . 1 40 40 THR H H 1 8.946 0.001 . 1 . . . . . 122 THR H . 52617 1 145 . 1 . 1 40 40 THR C C 13 173.873 0.0 . 1 . . . . . 122 THR C . 52617 1 146 . 1 . 1 40 40 THR CA C 13 58.896 0.0 . 1 . . . . . 122 THR CA . 52617 1 147 . 1 . 1 40 40 THR CB C 13 71.819 0.0 . 1 . . . . . 122 THR CB . 52617 1 148 . 1 . 1 40 40 THR N N 15 113.309 0.032 . 1 . . . . . 122 THR N . 52617 1 149 . 1 . 1 41 41 VAL H H 1 8.959 0.007 . 1 . . . . . 123 VAL H . 52617 1 150 . 1 . 1 41 41 VAL C C 13 171.743 0.0 . 1 . . . . . 123 VAL C . 52617 1 151 . 1 . 1 41 41 VAL CA C 13 58.133 0.0 . 1 . . . . . 123 VAL CA . 52617 1 152 . 1 . 1 41 41 VAL CB C 13 34.007 0.0 . 1 . . . . . 123 VAL CB . 52617 1 153 . 1 . 1 41 41 VAL N N 15 120.618 0.141 . 1 . . . . . 123 VAL N . 52617 1 154 . 1 . 1 42 42 GLU H H 1 8.344 0.002 . 1 . . . . . 124 GLU H . 52617 1 155 . 1 . 1 42 42 GLU C C 13 174.877 0.0 . 1 . . . . . 124 GLU C . 52617 1 156 . 1 . 1 42 42 GLU CA C 13 53.445 0.0 . 1 . . . . . 124 GLU CA . 52617 1 157 . 1 . 1 42 42 GLU CB C 13 30.726 0.0 . 1 . . . . . 124 GLU CB . 52617 1 158 . 1 . 1 42 42 GLU N N 15 129.49 0.036 . 1 . . . . . 124 GLU N . 52617 1 159 . 1 . 1 43 43 LEU H H 1 9.084 0.002 . 1 . . . . . 125 LEU H . 52617 1 160 . 1 . 1 43 43 LEU C C 13 174.329 0.0 . 1 . . . . . 125 LEU C . 52617 1 161 . 1 . 1 43 43 LEU CA C 13 53.067 0.0 . 1 . . . . . 125 LEU CA . 52617 1 162 . 1 . 1 43 43 LEU CB C 13 44.384 0.0 . 1 . . . . . 125 LEU CB . 52617 1 163 . 1 . 1 43 43 LEU N N 15 129.372 0.026 . 1 . . . . . 125 LEU N . 52617 1 164 . 1 . 1 44 44 ALA H H 1 9.734 0.002 . 1 . . . . . 126 ALA H . 52617 1 165 . 1 . 1 44 44 ALA C C 13 176.029 0.0 . 1 . . . . . 126 ALA C . 52617 1 166 . 1 . 1 44 44 ALA CA C 13 51.656 0.0 . 1 . . . . . 126 ALA CA . 52617 1 167 . 1 . 1 44 44 ALA CB C 13 16.622 0.0 . 1 . . . . . 126 ALA CB . 52617 1 168 . 1 . 1 44 44 ALA N N 15 127.644 0.022 . 1 . . . . . 126 ALA N . 52617 1 169 . 1 . 1 45 45 GLY H H 1 8.448 0.002 . 1 . . . . . 127 GLY H . 52617 1 170 . 1 . 1 45 45 GLY C C 13 173.842 0.0 . 1 . . . . . 127 GLY C . 52617 1 171 . 1 . 1 45 45 GLY CA C 13 44.438 0.0 . 1 . . . . . 127 GLY CA . 52617 1 172 . 1 . 1 45 45 GLY N N 15 103.177 0.028 . 1 . . . . . 127 GLY N . 52617 1 173 . 1 . 1 46 46 ILE H H 1 7.984 0.004 . 1 . . . . . 128 ILE H . 52617 1 174 . 1 . 1 46 46 ILE C C 13 174.011 0.0 . 1 . . . . . 128 ILE C . 52617 1 175 . 1 . 1 46 46 ILE CA C 13 59.675 0.0 . 1 . . . . . 128 ILE CA . 52617 1 176 . 1 . 1 46 46 ILE CB C 13 38.28 0.0 . 1 . . . . . 128 ILE CB . 52617 1 177 . 1 . 1 46 46 ILE N N 15 125.18 0.044 . 1 . . . . . 128 ILE N . 52617 1 178 . 1 . 1 47 47 THR H H 1 8.034 0.002 . 1 . . . . . 129 THR H . 52617 1 179 . 1 . 1 47 47 THR C C 13 174.796 0.0 . 1 . . . . . 129 THR C . 52617 1 180 . 1 . 1 47 47 THR CA C 13 61.171 0.0 . 1 . . . . . 129 THR CA . 52617 1 181 . 1 . 1 47 47 THR CB C 13 68.96 0.0 . 1 . . . . . 129 THR CB . 52617 1 182 . 1 . 1 47 47 THR N N 15 120.328 0.019 . 1 . . . . . 129 THR N . 52617 1 183 . 1 . 1 48 48 PHE H H 1 9.151 0.007 . 1 . . . . . 130 PHE H . 52617 1 184 . 1 . 1 48 48 PHE C C 13 174.521 0.0 . 1 . . . . . 130 PHE C . 52617 1 185 . 1 . 1 48 48 PHE CA C 13 56.23 0.0 . 1 . . . . . 130 PHE CA . 52617 1 186 . 1 . 1 48 48 PHE CB C 13 40.372 0.0 . 1 . . . . . 130 PHE CB . 52617 1 187 . 1 . 1 48 48 PHE N N 15 126.317 0.134 . 1 . . . . . 130 PHE N . 52617 1 188 . 1 . 1 49 49 THR H H 1 8.556 0.001 . 1 . . . . . 131 THR H . 52617 1 189 . 1 . 1 49 49 THR C C 13 174.475 0.0 . 1 . . . . . 131 THR C . 52617 1 190 . 1 . 1 49 49 THR CA C 13 61.289 0.0 . 1 . . . . . 131 THR CA . 52617 1 191 . 1 . 1 49 49 THR CB C 13 70.018 0.0 . 1 . . . . . 131 THR CB . 52617 1 192 . 1 . 1 49 49 THR N N 15 118.945 0.022 . 1 . . . . . 131 THR N . 52617 1 193 . 1 . 1 50 50 GLY H H 1 8.507 0.003 . 1 . . . . . 132 GLY H . 52617 1 194 . 1 . 1 50 50 GLY C C 13 172.544 0.0 . 1 . . . . . 132 GLY C . 52617 1 195 . 1 . 1 50 50 GLY CA C 13 43.095 0.0 . 1 . . . . . 132 GLY CA . 52617 1 196 . 1 . 1 50 50 GLY N N 15 111.63 0.041 . 1 . . . . . 132 GLY N . 52617 1 197 . 1 . 1 51 51 ASP H H 1 8.156 0.004 . 1 . . . . . 133 ASP H . 52617 1 198 . 1 . 1 51 51 ASP C C 13 175.558 0.0 . 1 . . . . . 133 ASP C . 52617 1 199 . 1 . 1 51 51 ASP CA C 13 52.762 0.0 . 1 . . . . . 133 ASP CA . 52617 1 200 . 1 . 1 51 51 ASP CB C 13 38.357 0.0 . 1 . . . . . 133 ASP CB . 52617 1 201 . 1 . 1 51 51 ASP N N 15 118.598 0.018 . 1 . . . . . 133 ASP N . 52617 1 202 . 1 . 1 52 52 PRO C C 13 175.664 0.01 . 1 . . . . . 134 PRO C . 52617 1 203 . 1 . 1 52 52 PRO CA C 13 62.582 0.018 . 1 . . . . . 134 PRO CA . 52617 1 204 . 1 . 1 52 52 PRO CB C 13 31.435 0.015 . 1 . . . . . 134 PRO CB . 52617 1 205 . 1 . 1 53 53 ALA H H 1 9.26 0.004 . 1 . . . . . 135 ALA H . 52617 1 206 . 1 . 1 53 53 ALA C C 13 176.766 0.0 . 1 . . . . . 135 ALA C . 52617 1 207 . 1 . 1 53 53 ALA CA C 13 49.639 0.0 . 1 . . . . . 135 ALA CA . 52617 1 208 . 1 . 1 53 53 ALA CB C 13 23.546 0.0 . 1 . . . . . 135 ALA CB . 52617 1 209 . 1 . 1 53 53 ALA N N 15 122.104 0.108 . 1 . . . . . 135 ALA N . 52617 1 210 . 1 . 1 54 54 LYS H H 1 8.655 0.005 . 1 . . . . . 136 LYS H . 52617 1 211 . 1 . 1 54 54 LYS C C 13 175.335 0.0 . 1 . . . . . 136 LYS C . 52617 1 212 . 1 . 1 54 54 LYS CA C 13 56.596 0.0 . 1 . . . . . 136 LYS CA . 52617 1 213 . 1 . 1 54 54 LYS CB C 13 31.965 0.0 . 1 . . . . . 136 LYS CB . 52617 1 214 . 1 . 1 54 54 LYS N N 15 117.224 0.096 . 1 . . . . . 136 LYS N . 52617 1 215 . 1 . 1 55 55 ASN H H 1 7.19 0.008 . 1 . . . . . 137 ASN H . 52617 1 216 . 1 . 1 55 55 ASN C C 13 173.99 0.0 . 1 . . . . . 137 ASN C . 52617 1 217 . 1 . 1 55 55 ASN CA C 13 51.469 0.0 . 1 . . . . . 137 ASN CA . 52617 1 218 . 1 . 1 55 55 ASN CB C 13 40.298 0.0 . 1 . . . . . 137 ASN CB . 52617 1 219 . 1 . 1 55 55 ASN N N 15 111.18 0.131 . 1 . . . . . 137 ASN N . 52617 1 220 . 1 . 1 56 56 LYS H H 1 8.06 0.011 . 1 . . . . . 138 LYS H . 52617 1 221 . 1 . 1 56 56 LYS C C 13 177.16 0.0 . 1 . . . . . 138 LYS C . 52617 1 222 . 1 . 1 56 56 LYS CA C 13 59.712 0.0 . 1 . . . . . 138 LYS CA . 52617 1 223 . 1 . 1 56 56 LYS CB C 13 31.26 0.0 . 1 . . . . . 138 LYS CB . 52617 1 224 . 1 . 1 56 56 LYS N N 15 122.332 0.144 . 1 . . . . . 138 LYS N . 52617 1 225 . 1 . 1 57 57 LYS H H 1 7.939 0.001 . 1 . . . . . 139 LYS H . 52617 1 226 . 1 . 1 57 57 LYS C C 13 180.114 0.0 . 1 . . . . . 139 LYS C . 52617 1 227 . 1 . 1 57 57 LYS CA C 13 58.936 0.0 . 1 . . . . . 139 LYS CA . 52617 1 228 . 1 . 1 57 57 LYS CB C 13 30.635 0.0 . 1 . . . . . 139 LYS CB . 52617 1 229 . 1 . 1 57 57 LYS N N 15 120.192 0.053 . 1 . . . . . 139 LYS N . 52617 1 230 . 1 . 1 58 58 GLN H H 1 8.485 0.002 . 1 . . . . . 140 GLN H . 52617 1 231 . 1 . 1 58 58 GLN C C 13 177.463 0.0 . 1 . . . . . 140 GLN C . 52617 1 232 . 1 . 1 58 58 GLN CA C 13 56.791 0.0 . 1 . . . . . 140 GLN CA . 52617 1 233 . 1 . 1 58 58 GLN CB C 13 27.329 0.0 . 1 . . . . . 140 GLN CB . 52617 1 234 . 1 . 1 58 58 GLN N N 15 120.344 0.023 . 1 . . . . . 140 GLN N . 52617 1 235 . 1 . 1 59 59 ALA H H 1 7.779 0.003 . 1 . . . . . 141 ALA H . 52617 1 236 . 1 . 1 59 59 ALA C C 13 180.926 0.0 . 1 . . . . . 141 ALA C . 52617 1 237 . 1 . 1 59 59 ALA CA C 13 55.137 0.0 . 1 . . . . . 141 ALA CA . 52617 1 238 . 1 . 1 59 59 ALA CB C 13 17.149 0.0 . 1 . . . . . 141 ALA CB . 52617 1 239 . 1 . 1 59 59 ALA N N 15 123.176 0.119 . 1 . . . . . 141 ALA N . 52617 1 240 . 1 . 1 60 60 GLU H H 1 7.775 0.009 . 1 . . . . . 142 GLU H . 52617 1 241 . 1 . 1 60 60 GLU C C 13 179.61 0.0 . 1 . . . . . 142 GLU C . 52617 1 242 . 1 . 1 60 60 GLU CA C 13 58.398 0.0 . 1 . . . . . 142 GLU CA . 52617 1 243 . 1 . 1 60 60 GLU CB C 13 27.531 0.0 . 1 . . . . . 142 GLU CB . 52617 1 244 . 1 . 1 60 60 GLU N N 15 116.034 0.139 . 1 . . . . . 142 GLU N . 52617 1 245 . 1 . 1 61 61 LYS H H 1 7.501 0.011 . 1 . . . . . 143 LYS H . 52617 1 246 . 1 . 1 61 61 LYS C C 13 178.529 0.0 . 1 . . . . . 143 LYS C . 52617 1 247 . 1 . 1 61 61 LYS CA C 13 59.45 0.0 . 1 . . . . . 143 LYS CA . 52617 1 248 . 1 . 1 61 61 LYS CB C 13 31.007 0.0 . 1 . . . . . 143 LYS CB . 52617 1 249 . 1 . 1 61 61 LYS N N 15 120.709 0.046 . 1 . . . . . 143 LYS N . 52617 1 250 . 1 . 1 62 62 ASN H H 1 8.712 0.002 . 1 . . . . . 144 ASN H . 52617 1 251 . 1 . 1 62 62 ASN C C 13 178.986 0.0 . 1 . . . . . 144 ASN C . 52617 1 252 . 1 . 1 62 62 ASN CA C 13 54.676 0.0 . 1 . . . . . 144 ASN CA . 52617 1 253 . 1 . 1 62 62 ASN CB C 13 36.483 0.0 . 1 . . . . . 144 ASN CB . 52617 1 254 . 1 . 1 62 62 ASN N N 15 118.673 0.03 . 1 . . . . . 144 ASN N . 52617 1 255 . 1 . 1 63 63 ALA H H 1 7.831 0.004 . 1 . . . . . 145 ALA H . 52617 1 256 . 1 . 1 63 63 ALA C C 13 177.344 0.0 . 1 . . . . . 145 ALA C . 52617 1 257 . 1 . 1 63 63 ALA CA C 13 55.101 0.0 . 1 . . . . . 145 ALA CA . 52617 1 258 . 1 . 1 63 63 ALA CB C 13 16.136 0.0 . 1 . . . . . 145 ALA CB . 52617 1 259 . 1 . 1 63 63 ALA N N 15 126.57 0.113 . 1 . . . . . 145 ALA N . 52617 1 260 . 1 . 1 64 64 ALA H H 1 7.987 0.008 . 1 . . . . . 146 ALA H . 52617 1 261 . 1 . 1 64 64 ALA C C 13 179.115 0.0 . 1 . . . . . 146 ALA C . 52617 1 262 . 1 . 1 64 64 ALA CA C 13 54.806 0.0 . 1 . . . . . 146 ALA CA . 52617 1 263 . 1 . 1 64 64 ALA CB C 13 17.144 0.0 . 1 . . . . . 146 ALA CB . 52617 1 264 . 1 . 1 64 64 ALA N N 15 120.686 0.143 . 1 . . . . . 146 ALA N . 52617 1 265 . 1 . 1 65 65 MET H H 1 8.338 0.003 . 1 . . . . . 147 MET H . 52617 1 266 . 1 . 1 65 65 MET C C 13 178.288 0.0 . 1 . . . . . 147 MET C . 52617 1 267 . 1 . 1 65 65 MET CA C 13 58.837 0.0 . 1 . . . . . 147 MET CA . 52617 1 268 . 1 . 1 65 65 MET CB C 13 32.049 0.0 . 1 . . . . . 147 MET CB . 52617 1 269 . 1 . 1 65 65 MET N N 15 117.42 0.041 . 1 . . . . . 147 MET N . 52617 1 270 . 1 . 1 66 66 ALA H H 1 7.862 0.005 . 1 . . . . . 148 ALA H . 52617 1 271 . 1 . 1 66 66 ALA C C 13 180.425 0.0 . 1 . . . . . 148 ALA C . 52617 1 272 . 1 . 1 66 66 ALA CA C 13 54.293 0.0 . 1 . . . . . 148 ALA CA . 52617 1 273 . 1 . 1 66 66 ALA CB C 13 17.495 0.0 . 1 . . . . . 148 ALA CB . 52617 1 274 . 1 . 1 66 66 ALA N N 15 123.927 0.129 . 1 . . . . . 148 ALA N . 52617 1 275 . 1 . 1 67 67 ALA H H 1 7.993 0.001 . 1 . . . . . 149 ALA H . 52617 1 276 . 1 . 1 67 67 ALA C C 13 178.03 0.0 . 1 . . . . . 149 ALA C . 52617 1 277 . 1 . 1 67 67 ALA CA C 13 54.026 0.0 . 1 . . . . . 149 ALA CA . 52617 1 278 . 1 . 1 67 67 ALA CB C 13 17.931 0.0 . 1 . . . . . 149 ALA CB . 52617 1 279 . 1 . 1 67 67 ALA N N 15 122.383 0.062 . 1 . . . . . 149 ALA N . 52617 1 280 . 1 . 1 68 68 TRP H H 1 8.161 0.002 . 1 . . . . . 150 TRP H . 52617 1 281 . 1 . 1 68 68 TRP C C 13 177.378 0.672 . 1 . . . . . 150 TRP C . 52617 1 282 . 1 . 1 68 68 TRP CA C 13 60.02 0.0 . 1 . . . . . 150 TRP CA . 52617 1 283 . 1 . 1 68 68 TRP CB C 13 29.372 0.0 . 1 . . . . . 150 TRP CB . 52617 1 284 . 1 . 1 68 68 TRP N N 15 118.284 0.091 . 1 . . . . . 150 TRP N . 52617 1 285 . 1 . 1 69 69 SER H H 1 8.22 0.004 . 1 . . . . . 151 SER H . 52617 1 286 . 1 . 1 69 69 SER C C 13 176.715 0.0 . 1 . . . . . 151 SER C . 52617 1 287 . 1 . 1 69 69 SER CA C 13 61.218 0.0 . 1 . . . . . 151 SER CA . 52617 1 288 . 1 . 1 69 69 SER CB C 13 62.277 0.0 . 1 . . . . . 151 SER CB . 52617 1 289 . 1 . 1 69 69 SER N N 15 111.951 0.068 . 1 . . . . . 151 SER N . 52617 1 290 . 1 . 1 70 70 SER H H 1 7.867 0.006 . 1 . . . . . 152 SER H . 52617 1 291 . 1 . 1 70 70 SER C C 13 175.708 0.0 . 1 . . . . . 152 SER C . 52617 1 292 . 1 . 1 70 70 SER CA C 13 61.581 0.0 . 1 . . . . . 152 SER CA . 52617 1 293 . 1 . 1 70 70 SER CB C 13 62.985 0.0 . 1 . . . . . 152 SER CB . 52617 1 294 . 1 . 1 70 70 SER N N 15 118.376 0.113 . 1 . . . . . 152 SER N . 52617 1 295 . 1 . 1 71 71 LEU C C 13 178.458 0.0 . 1 . . . . . 153 LEU C . 52617 1 296 . 1 . 1 71 71 LEU CA C 13 56.898 0.0 . 1 . . . . . 153 LEU CA . 52617 1 297 . 1 . 1 71 71 LEU CB C 13 39.52 0.0 . 1 . . . . . 153 LEU CB . 52617 1 298 . 1 . 1 72 72 LYS H H 1 7.948 0.005 . 1 . . . . . 154 LYS H . 52617 1 299 . 1 . 1 72 72 LYS C C 13 179.065 0.0 . 1 . . . . . 154 LYS C . 52617 1 300 . 1 . 1 72 72 LYS CA C 13 59.035 0.0 . 1 . . . . . 154 LYS CA . 52617 1 301 . 1 . 1 72 72 LYS CB C 13 30.592 0.0 . 1 . . . . . 154 LYS CB . 52617 1 302 . 1 . 1 72 72 LYS N N 15 119.736 0.131 . 1 . . . . . 154 LYS N . 52617 1 303 . 1 . 1 73 73 GLN H H 1 7.378 0.003 . 1 . . . . . 155 GLN H . 52617 1 304 . 1 . 1 73 73 GLN C C 13 177.881 0.0 . 1 . . . . . 155 GLN C . 52617 1 305 . 1 . 1 73 73 GLN CA C 13 57.831 0.0 . 1 . . . . . 155 GLN CA . 52617 1 306 . 1 . 1 73 73 GLN CB C 13 26.854 0.0 . 1 . . . . . 155 GLN CB . 52617 1 307 . 1 . 1 73 73 GLN N N 15 119.543 0.104 . 1 . . . . . 155 GLN N . 52617 1 308 . 1 . 1 74 74 LEU H H 1 7.741 0.003 . 1 . . . . . 156 LEU H . 52617 1 309 . 1 . 1 74 74 LEU C C 13 179.454 0.0 . 1 . . . . . 156 LEU C . 52617 1 310 . 1 . 1 74 74 LEU CA C 13 57.117 0.0 . 1 . . . . . 156 LEU CA . 52617 1 311 . 1 . 1 74 74 LEU CB C 13 40.487 0.0 . 1 . . . . . 156 LEU CB . 52617 1 312 . 1 . 1 74 74 LEU N N 15 121.525 0.043 . 1 . . . . . 156 LEU N . 52617 1 313 . 1 . 1 75 75 ALA H H 1 7.767 0.002 . 1 . . . . . 157 ALA H . 52617 1 314 . 1 . 1 75 75 ALA C C 13 178.46 0.0 . 1 . . . . . 157 ALA C . 52617 1 315 . 1 . 1 75 75 ALA CA C 13 53.784 0.0 . 1 . . . . . 157 ALA CA . 52617 1 316 . 1 . 1 75 75 ALA CB C 13 17.707 0.0 . 1 . . . . . 157 ALA CB . 52617 1 317 . 1 . 1 75 75 ALA N N 15 121.376 0.054 . 1 . . . . . 157 ALA N . 52617 1 318 . 1 . 1 76 76 LYS H H 1 7.596 0.002 . 1 . . . . . 158 LYS H . 52617 1 319 . 1 . 1 76 76 LYS C C 13 178.271 0.0 . 1 . . . . . 158 LYS C . 52617 1 320 . 1 . 1 76 76 LYS CA C 13 57.733 0.0 . 1 . . . . . 158 LYS CA . 52617 1 321 . 1 . 1 76 76 LYS CB C 13 31.291 0.0 . 1 . . . . . 158 LYS CB . 52617 1 322 . 1 . 1 76 76 LYS N N 15 119.494 0.025 . 1 . . . . . 158 LYS N . 52617 1 323 . 1 . 1 77 77 GLU H H 1 8.004 0.007 . 1 . . . . . 159 GLU H . 52617 1 324 . 1 . 1 77 77 GLU C C 13 177.825 0.001 . 1 . . . . . 159 GLU C . 52617 1 325 . 1 . 1 77 77 GLU CA C 13 57.36 0.0 . 1 . . . . . 159 GLU CA . 52617 1 326 . 1 . 1 77 77 GLU CB C 13 28.948 0.0 . 1 . . . . . 159 GLU CB . 52617 1 327 . 1 . 1 77 77 GLU N N 15 119.158 0.086 . 1 . . . . . 159 GLU N . 52617 1 328 . 1 . 1 78 78 THR H H 1 7.687 0.001 . 1 . . . . . 160 THR H . 52617 1 329 . 1 . 1 78 78 THR C C 13 174.997 0.0 . 1 . . . . . 160 THR C . 52617 1 330 . 1 . 1 78 78 THR CA C 13 62.299 0.0 . 1 . . . . . 160 THR CA . 52617 1 331 . 1 . 1 78 78 THR CB C 13 69.394 0.0 . 1 . . . . . 160 THR CB . 52617 1 332 . 1 . 1 78 78 THR N N 15 111.989 0.04 . 1 . . . . . 160 THR N . 52617 1 333 . 1 . 1 79 79 SER H H 1 7.899 0.002 . 1 . . . . . 161 SER H . 52617 1 334 . 1 . 1 79 79 SER C C 13 174.946 0.0 . 1 . . . . . 161 SER C . 52617 1 335 . 1 . 1 79 79 SER CA C 13 58.918 0.0 . 1 . . . . . 161 SER CA . 52617 1 336 . 1 . 1 79 79 SER CB C 13 63.187 0.0 . 1 . . . . . 161 SER CB . 52617 1 337 . 1 . 1 79 79 SER N N 15 118.619 0.014 . 1 . . . . . 161 SER N . 52617 1 338 . 1 . 1 80 80 SER C C 13 174.554 0.0 . 1 . . . . . 162 SER C . 52617 1 339 . 1 . 1 81 81 SER H H 1 8.265 0.004 . 1 . . . . . 163 SER H . 52617 1 340 . 1 . 1 81 81 SER C C 13 174.42 0.0 . 1 . . . . . 163 SER C . 52617 1 341 . 1 . 1 81 81 SER CA C 13 58.063 0.0 . 1 . . . . . 163 SER CA . 52617 1 342 . 1 . 1 81 81 SER CB C 13 63.426 0.0 . 1 . . . . . 163 SER CB . 52617 1 343 . 1 . 1 81 81 SER N N 15 118.547 0.001 . 1 . . . . . 163 SER N . 52617 1 344 . 1 . 1 82 82 MET H H 1 7.831 0.002 . 1 . . . . . 164 MET H . 52617 1 345 . 1 . 1 82 82 MET C C 13 173.654 0.0 . 1 . . . . . 164 MET C . 52617 1 346 . 1 . 1 82 82 MET CA C 13 52.918 0.0 . 1 . . . . . 164 MET CA . 52617 1 347 . 1 . 1 82 82 MET CB C 13 31.842 0.0 . 1 . . . . . 164 MET CB . 52617 1 348 . 1 . 1 82 82 MET N N 15 123.084 0.044 . 1 . . . . . 164 MET N . 52617 1 349 . 1 . 1 85 85 PRO C C 13 176.768 0.004 . 1 . . . . . 167 PRO C . 52617 1 350 . 1 . 1 85 85 PRO CA C 13 62.787 0.043 . 1 . . . . . 167 PRO CA . 52617 1 351 . 1 . 1 85 85 PRO CB C 13 31.079 0.002 . 1 . . . . . 167 PRO CB . 52617 1 352 . 1 . 1 86 86 GLU H H 1 8.422 0.004 . 1 . . . . . 168 GLU H . 52617 1 353 . 1 . 1 86 86 GLU C C 13 176.091 0.0 . 1 . . . . . 168 GLU C . 52617 1 354 . 1 . 1 86 86 GLU CA C 13 56.717 0.0 . 1 . . . . . 168 GLU CA . 52617 1 355 . 1 . 1 86 86 GLU CB C 13 29.115 0.0 . 1 . . . . . 168 GLU CB . 52617 1 356 . 1 . 1 86 86 GLU N N 15 119.946 0.024 . 1 . . . . . 168 GLU N . 52617 1 357 . 1 . 1 87 87 ASN H H 1 8.087 0.002 . 1 . . . . . 169 ASN H . 52617 1 358 . 1 . 1 87 87 ASN C C 13 174.932 0.0 . 1 . . . . . 169 ASN C . 52617 1 359 . 1 . 1 87 87 ASN CA C 13 52.263 0.0 . 1 . . . . . 169 ASN CA . 52617 1 360 . 1 . 1 87 87 ASN CB C 13 38.321 0.0 . 1 . . . . . 169 ASN CB . 52617 1 361 . 1 . 1 87 87 ASN N N 15 118.466 0.022 . 1 . . . . . 169 ASN N . 52617 1 362 . 1 . 1 88 88 ILE H H 1 7.872 0.002 . 1 . . . . . 170 ILE H . 52617 1 363 . 1 . 1 88 88 ILE C C 13 175.664 0.0 . 1 . . . . . 170 ILE C . 52617 1 364 . 1 . 1 88 88 ILE CA C 13 61.086 0.0 . 1 . . . . . 170 ILE CA . 52617 1 365 . 1 . 1 88 88 ILE CB C 13 37.851 0.0 . 1 . . . . . 170 ILE CB . 52617 1 366 . 1 . 1 88 88 ILE N N 15 121.416 0.024 . 1 . . . . . 170 ILE N . 52617 1 367 . 1 . 1 89 89 ASP H H 1 8.212 0.003 . 1 . . . . . 171 ASP H . 52617 1 368 . 1 . 1 89 89 ASP C C 13 176.147 0.0 . 1 . . . . . 171 ASP C . 52617 1 369 . 1 . 1 89 89 ASP CA C 13 54.361 0.0 . 1 . . . . . 171 ASP CA . 52617 1 370 . 1 . 1 89 89 ASP CB C 13 40.206 0.0 . 1 . . . . . 171 ASP CB . 52617 1 371 . 1 . 1 89 89 ASP N N 15 123.731 0.033 . 1 . . . . . 171 ASP N . 52617 1 372 . 1 . 1 90 90 GLU H H 1 7.84 0.002 . 1 . . . . . 172 GLU H . 52617 1 373 . 1 . 1 90 90 GLU C C 13 176.211 0.0 . 1 . . . . . 172 GLU C . 52617 1 374 . 1 . 1 90 90 GLU CA C 13 56.097 0.0 . 1 . . . . . 172 GLU CA . 52617 1 375 . 1 . 1 90 90 GLU CB C 13 29.62 0.0 . 1 . . . . . 172 GLU CB . 52617 1 376 . 1 . 1 90 90 GLU N N 15 120.661 0.029 . 1 . . . . . 172 GLU N . 52617 1 377 . 1 . 1 91 91 LEU H H 1 8.086 0.002 . 1 . . . . . 173 LEU H . 52617 1 378 . 1 . 1 91 91 LEU C C 13 178.506 0.0 . 1 . . . . . 173 LEU C . 52617 1 379 . 1 . 1 91 91 LEU CA C 13 55.721 0.0 . 1 . . . . . 173 LEU CA . 52617 1 380 . 1 . 1 91 91 LEU CB C 13 41.01 0.0 . 1 . . . . . 173 LEU CB . 52617 1 381 . 1 . 1 91 91 LEU N N 15 122.085 0.033 . 1 . . . . . 173 LEU N . 52617 1 382 . 1 . 1 92 92 GLU H H 1 8.575 0.031 . 1 . . . . . 174 GLU H . 52617 1 383 . 1 . 1 92 92 GLU C C 13 178.187 0.0 . 1 . . . . . 174 GLU C . 52617 1 384 . 1 . 1 92 92 GLU CA C 13 59.463 0.0 . 1 . . . . . 174 GLU CA . 52617 1 385 . 1 . 1 92 92 GLU CB C 13 28.925 0.0 . 1 . . . . . 174 GLU CB . 52617 1 386 . 1 . 1 92 92 GLU N N 15 122.2 0.068 . 1 . . . . . 174 GLU N . 52617 1 387 . 1 . 1 93 93 GLN H H 1 7.512 0.004 . 1 . . . . . 175 GLN H . 52617 1 388 . 1 . 1 93 93 GLN CA C 13 59.493 0.0 . 1 . . . . . 175 GLN CA . 52617 1 389 . 1 . 1 93 93 GLN CB C 13 31.057 0.0 . 1 . . . . . 175 GLN CB . 52617 1 390 . 1 . 1 93 93 GLN N N 15 120.138 0.003 . 1 . . . . . 175 GLN N . 52617 1 391 . 1 . 1 94 94 VAL C C 13 178.067 0.0 . 1 . . . . . 176 VAL C . 52617 1 392 . 1 . 1 94 94 VAL CA C 13 65.936 0.019 . 1 . . . . . 176 VAL CA . 52617 1 393 . 1 . 1 94 94 VAL CB C 13 30.599 0.002 . 1 . . . . . 176 VAL CB . 52617 1 394 . 1 . 1 95 95 ILE H H 1 7.558 0.012 . 1 . . . . . 177 ILE H . 52617 1 395 . 1 . 1 95 95 ILE C C 13 179.132 0.0 . 1 . . . . . 177 ILE C . 52617 1 396 . 1 . 1 95 95 ILE CA C 13 64.25 0.0 . 1 . . . . . 177 ILE CA . 52617 1 397 . 1 . 1 95 95 ILE CB C 13 36.792 0.0 . 1 . . . . . 177 ILE CB . 52617 1 398 . 1 . 1 95 95 ILE N N 15 120.958 0.097 . 1 . . . . . 177 ILE N . 52617 1 399 . 1 . 1 96 96 ILE H H 1 8.185 0.005 . 1 . . . . . 178 ILE H . 52617 1 400 . 1 . 1 96 96 ILE C C 13 177.002 0.0 . 1 . . . . . 178 ILE C . 52617 1 401 . 1 . 1 96 96 ILE CA C 13 64.5 0.0 . 1 . . . . . 178 ILE CA . 52617 1 402 . 1 . 1 96 96 ILE CB C 13 36.72 0.0 . 1 . . . . . 178 ILE CB . 52617 1 403 . 1 . 1 96 96 ILE N N 15 121.328 0.124 . 1 . . . . . 178 ILE N . 52617 1 404 . 1 . 1 97 97 ALA H H 1 8.007 0.013 . 1 . . . . . 179 ALA H . 52617 1 405 . 1 . 1 97 97 ALA C C 13 178.487 0.0 . 1 . . . . . 179 ALA C . 52617 1 406 . 1 . 1 97 97 ALA CA C 13 54.992 0.0 . 1 . . . . . 179 ALA CA . 52617 1 407 . 1 . 1 97 97 ALA CB C 13 17.611 0.0 . 1 . . . . . 179 ALA CB . 52617 1 408 . 1 . 1 97 97 ALA N N 15 121.87 0.171 . 1 . . . . . 179 ALA N . 52617 1 409 . 1 . 1 98 98 ARG H H 1 7.848 0.004 . 1 . . . . . 180 ARG H . 52617 1 410 . 1 . 1 98 98 ARG C C 13 178.383 0.0 . 1 . . . . . 180 ARG C . 52617 1 411 . 1 . 1 98 98 ARG CA C 13 58.887 0.0 . 1 . . . . . 180 ARG CA . 52617 1 412 . 1 . 1 98 98 ARG CB C 13 29.21 0.0 . 1 . . . . . 180 ARG CB . 52617 1 413 . 1 . 1 98 98 ARG N N 15 116.61 0.032 . 1 . . . . . 180 ARG N . 52617 1 414 . 1 . 1 99 99 ALA H H 1 7.785 0.007 . 1 . . . . . 181 ALA H . 52617 1 415 . 1 . 1 99 99 ALA C C 13 180.044 0.0 . 1 . . . . . 181 ALA C . 52617 1 416 . 1 . 1 99 99 ALA CA C 13 53.996 0.0 . 1 . . . . . 181 ALA CA . 52617 1 417 . 1 . 1 99 99 ALA CB C 13 16.84 0.0 . 1 . . . . . 181 ALA CB . 52617 1 418 . 1 . 1 99 99 ALA N N 15 122.021 0.132 . 1 . . . . . 181 ALA N . 52617 1 419 . 1 . 1 100 100 LEU H H 1 8.31 0.014 . 1 . . . . . 182 LEU H . 52617 1 420 . 1 . 1 100 100 LEU C C 13 178.356 0.0 . 1 . . . . . 182 LEU C . 52617 1 421 . 1 . 1 100 100 LEU CA C 13 57.269 0.0 . 1 . . . . . 182 LEU CA . 52617 1 422 . 1 . 1 100 100 LEU CB C 13 40.634 0.0 . 1 . . . . . 182 LEU CB . 52617 1 423 . 1 . 1 100 100 LEU N N 15 121.409 0.128 . 1 . . . . . 182 LEU N . 52617 1 424 . 1 . 1 101 101 ILE C C 13 178.287 0.0 . 1 . . . . . 183 ILE C . 52617 1 425 . 1 . 1 101 101 ILE CA C 13 64.491 0.106 . 1 . . . . . 183 ILE CA . 52617 1 426 . 1 . 1 101 101 ILE CB C 13 36.992 0.0 . 1 . . . . . 183 ILE CB . 52617 1 427 . 1 . 1 102 102 ASN H H 1 7.833 0.003 . 1 . . . . . 184 ASN H . 52617 1 428 . 1 . 1 102 102 ASN C C 13 176.833 0.0 . 1 . . . . . 184 ASN C . 52617 1 429 . 1 . 1 102 102 ASN CA C 13 55.299 0.0 . 1 . . . . . 184 ASN CA . 52617 1 430 . 1 . 1 102 102 ASN CB C 13 37.666 0.0 . 1 . . . . . 184 ASN CB . 52617 1 431 . 1 . 1 102 102 ASN N N 15 117.738 0.14 . 1 . . . . . 184 ASN N . 52617 1 432 . 1 . 1 103 103 TYR H H 1 8.139 0.009 . 1 . . . . . 185 TYR H . 52617 1 433 . 1 . 1 103 103 TYR C C 13 176.434 0.0 . 1 . . . . . 185 TYR C . 52617 1 434 . 1 . 1 103 103 TYR CA C 13 60.502 0.0 . 1 . . . . . 185 TYR CA . 52617 1 435 . 1 . 1 103 103 TYR CB C 13 38.049 0.0 . 1 . . . . . 185 TYR CB . 52617 1 436 . 1 . 1 103 103 TYR N N 15 122.794 0.123 . 1 . . . . . 185 TYR N . 52617 1 437 . 1 . 1 104 104 ARG H H 1 8.033 0.008 . 1 . . . . . 186 ARG H . 52617 1 438 . 1 . 1 104 104 ARG C C 13 177.964 0.0 . 1 . . . . . 186 ARG C . 52617 1 439 . 1 . 1 104 104 ARG CA C 13 57.709 0.0 . 1 . . . . . 186 ARG CA . 52617 1 440 . 1 . 1 104 104 ARG CB C 13 29.147 0.0 . 1 . . . . . 186 ARG CB . 52617 1 441 . 1 . 1 104 104 ARG N N 15 118.674 0.081 . 1 . . . . . 186 ARG N . 52617 1 442 . 1 . 1 107 107 GLU C C 13 178.027 0.0 . 1 . . . . . 189 GLU C . 52617 1 443 . 1 . 1 107 107 GLU CA C 13 56.764 0.0 . 1 . . . . . 189 GLU CA . 52617 1 444 . 1 . 1 107 107 GLU CB C 13 29.265 0.0 . 1 . . . . . 189 GLU CB . 52617 1 445 . 1 . 1 108 108 ASN H H 1 8.151 0.003 . 1 . . . . . 190 ASN H . 52617 1 446 . 1 . 1 108 108 ASN C C 13 174.978 0.0 . 1 . . . . . 190 ASN C . 52617 1 447 . 1 . 1 108 108 ASN CA C 13 52.763 0.0 . 1 . . . . . 190 ASN CA . 52617 1 448 . 1 . 1 108 108 ASN CB C 13 38.376 0.0 . 1 . . . . . 190 ASN CB . 52617 1 449 . 1 . 1 108 108 ASN N N 15 118.808 0.017 . 1 . . . . . 190 ASN N . 52617 1 450 . 1 . 1 109 109 ILE H H 1 7.952 0.001 . 1 . . . . . 191 ILE H . 52617 1 451 . 1 . 1 109 109 ILE C C 13 175.764 0.0 . 1 . . . . . 191 ILE C . 52617 1 452 . 1 . 1 109 109 ILE CA C 13 61.017 0.0 . 1 . . . . . 191 ILE CA . 52617 1 453 . 1 . 1 109 109 ILE CB C 13 37.868 0.0 . 1 . . . . . 191 ILE CB . 52617 1 454 . 1 . 1 109 109 ILE N N 15 121.589 0.027 . 1 . . . . . 191 ILE N . 52617 1 455 . 1 . 1 110 110 GLY H H 1 8.308 0.009 . 1 . . . . . 192 GLY H . 52617 1 456 . 1 . 1 110 110 GLY C C 13 174.39 0.0 . 1 . . . . . 192 GLY C . 52617 1 457 . 1 . 1 110 110 GLY CA C 13 44.65 0.0 . 1 . . . . . 192 GLY CA . 52617 1 458 . 1 . 1 110 110 GLY N N 15 113.024 0.149 . 1 . . . . . 192 GLY N . 52617 1 459 . 1 . 1 111 111 THR H H 1 7.897 0.003 . 1 . . . . . 193 THR H . 52617 1 460 . 1 . 1 111 111 THR C C 13 175.26 0.0 . 1 . . . . . 193 THR C . 52617 1 461 . 1 . 1 111 111 THR CA C 13 61.375 0.0 . 1 . . . . . 193 THR CA . 52617 1 462 . 1 . 1 111 111 THR CB C 13 69.153 0.0 . 1 . . . . . 193 THR CB . 52617 1 463 . 1 . 1 111 111 THR N N 15 113.406 0.023 . 1 . . . . . 193 THR N . 52617 1 464 . 1 . 1 112 112 GLY H H 1 8.374 0.007 . 1 . . . . . 194 GLY H . 52617 1 465 . 1 . 1 112 112 GLY C C 13 174.153 0.0 . 1 . . . . . 194 GLY C . 52617 1 466 . 1 . 1 112 112 GLY CA C 13 44.713 0.0 . 1 . . . . . 194 GLY CA . 52617 1 467 . 1 . 1 112 112 GLY N N 15 111.813 0.16 . 1 . . . . . 194 GLY N . 52617 1 468 . 1 . 1 113 113 SER H H 1 8.08 0.001 . 1 . . . . . 195 SER H . 52617 1 469 . 1 . 1 113 113 SER C C 13 174.545 0.0 . 1 . . . . . 195 SER C . 52617 1 470 . 1 . 1 113 113 SER CA C 13 57.987 0.0 . 1 . . . . . 195 SER CA . 52617 1 471 . 1 . 1 113 113 SER CB C 13 63.531 0.0 . 1 . . . . . 195 SER CB . 52617 1 472 . 1 . 1 113 113 SER N N 15 116.416 0.036 . 1 . . . . . 195 SER N . 52617 1 473 . 1 . 1 114 114 SER H H 1 8.002 0.005 . 1 . . . . . 196 SER H . 52617 1 474 . 1 . 1 114 114 SER C C 13 173.811 0.0 . 1 . . . . . 196 SER C . 52617 1 475 . 1 . 1 114 114 SER CA C 13 58.321 0.0 . 1 . . . . . 196 SER CA . 52617 1 476 . 1 . 1 114 114 SER CB C 13 63.224 0.0 . 1 . . . . . 196 SER CB . 52617 1 477 . 1 . 1 114 114 SER N N 15 117.256 0.072 . 1 . . . . . 196 SER N . 52617 1 478 . 1 . 1 115 115 LEU H H 1 8.086 0.005 . 1 . . . . . 197 LEU H . 52617 1 479 . 1 . 1 115 115 LEU C C 13 177.162 0.0 . 1 . . . . . 197 LEU C . 52617 1 480 . 1 . 1 115 115 LEU CA C 13 54.932 0.0 . 1 . . . . . 197 LEU CA . 52617 1 481 . 1 . 1 115 115 LEU CB C 13 40.91 0.0 . 1 . . . . . 197 LEU CB . 52617 1 482 . 1 . 1 115 115 LEU N N 15 124.163 0.09 . 1 . . . . . 197 LEU N . 52617 1 483 . 1 . 1 116 116 GLU H H 1 8.056 0.009 . 1 . . . . . 198 GLU H . 52617 1 484 . 1 . 1 116 116 GLU C C 13 176.004 0.0 . 1 . . . . . 198 GLU C . 52617 1 485 . 1 . 1 116 116 GLU CA C 13 56.006 0.0 . 1 . . . . . 198 GLU CA . 52617 1 486 . 1 . 1 116 116 GLU CB C 13 29.258 0.0 . 1 . . . . . 198 GLU CB . 52617 1 487 . 1 . 1 116 116 GLU N N 15 121.15 0.103 . 1 . . . . . 198 GLU N . 52617 1 488 . 1 . 1 117 117 HIS H H 1 7.873 0.004 . 1 . . . . . 199 HIS H . 52617 1 489 . 1 . 1 117 117 HIS C C 13 179.064 0.004 . 1 . . . . . 199 HIS C . 52617 1 490 . 1 . 1 117 117 HIS CA C 13 56.88 0.0 . 1 . . . . . 199 HIS CA . 52617 1 491 . 1 . 1 117 117 HIS CB C 13 29.667 0.0 . 1 . . . . . 199 HIS CB . 52617 1 492 . 1 . 1 117 117 HIS N N 15 126.058 0.054 . 1 . . . . . 199 HIS N . 52617 1 stop_ save_