data_31246 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31246 _Entry.Title ; Immature HIV-1 CACTD-SP1 lattice with Maturation inhibitor PF-46396 (R) and Inositol hexakisphosphate (IP6) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-05-14 _Entry.Accession_date 2025-05-14 _Entry.Last_release_date 2025-09-30 _Entry.Original_release_date 2025-09-30 _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 'SOLID-STATE NMR' _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 . _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 R. Zadorozhnyi R. . . . 31246 2 C. Quinn C. M. . . 31246 3 K. Zadrozny K. K. . . 31246 4 S. Ablan S. D. . . 31246 5 B. Kennedy B. J. . . 31246 6 G. Yap G. P.A. . . 31246 7 D. Sanner D. . . . 31246 8 C. Kraml C. . . . 31246 9 E. Freed E. O. . . 31246 10 B. Ganser-Pornillos B. K. . . 31246 11 O. Pornillos O. . . . 31246 12 A. Gronenborn A. M. . . 31246 13 T. Polenova T. . . . 31246 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HIV-1 . 31246 PF-46396 . 31246 'PROTEIN BINDING' . 31246 'maturation inhibitors' . 31246 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31246 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 410 31246 '15N chemical shifts' 93 31246 '1H chemical shifts' 17 31246 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 . . 2025-10-07 . original BMRB . 31246 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9ON9 'BMRB Entry Tracking System' 31246 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31246 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40924873 _Citation.DOI 10.1021/jacs.5c08455 _Citation.Full_citation . _Citation.Title ; Structural Basis for HIV-1 Maturation Inhibition by PF-46396 Determined by MAS NMR. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 147 _Citation.Journal_issue . _Citation.Journal_ASTM JACSAT _Citation.Journal_ISSN 1520-5126 _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 34487 _Citation.Page_last 34497 _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 R. Zadorozhnyi R. . . . 31246 1 2 C. Quinn C. M. . . 31246 1 3 K. Zadrozny K. K. . . 31246 1 4 S. Ablan S. D. . . 31246 1 5 B. Kennedy B. J. . . 31246 1 6 G. Yap G. P.A. . . 31246 1 7 D. Sanner D. . . . 31246 1 8 C. Kraml C. . . . 31246 1 9 E. Freed E. O. . . 31246 1 10 B. Ganser-Pornillos B. K. . . 31246 1 11 O. Pornillos O. . . . 31246 1 12 A. Gronenborn A. M. . . 31246 1 13 T. Polenova T. . . . 31246 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31246 _Assembly.ID 1 _Assembly.Name 'Capsid protein p24' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A G yes . . . . . . 31246 1 2 unit_2 1 $entity_1 B H yes . . . . . . 31246 1 3 unit_3 1 $entity_1 C I yes . . . . . . 31246 1 4 unit_4 1 $entity_1 D J yes . . . . . . 31246 1 5 unit_5 1 $entity_1 E K yes . . . . . . 31246 1 6 unit_6 1 $entity_1 F L yes . . . . . . 31246 1 7 unit_7 2 $entity_A1CCY G H no . . . . . . 31246 1 8 unit_8 3 $entity_IHP H I no . . . . . . 31246 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31246 _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 G,H,I,J,K,L _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGSPTSILDIRQGPKEPFRD YVDRFYKTLRAEQASQEVKN WMTETLLVQNANPDCKTILK ALGPGATLEEMMTACQGVGG PGHKARVLAEAMSQVTNTAT IM ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 278-377' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11094.672 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Pr160Gag-Pol common 31246 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 1 144 GLY . 31246 1 2 145 GLY . 31246 1 3 146 SER . 31246 1 4 147 PRO . 31246 1 5 148 THR . 31246 1 6 149 SER . 31246 1 7 150 ILE . 31246 1 8 151 LEU . 31246 1 9 152 ASP . 31246 1 10 153 ILE . 31246 1 11 154 ARG . 31246 1 12 155 GLN . 31246 1 13 156 GLY . 31246 1 14 157 PRO . 31246 1 15 158 LYS . 31246 1 16 159 GLU . 31246 1 17 160 PRO . 31246 1 18 161 PHE . 31246 1 19 162 ARG . 31246 1 20 163 ASP . 31246 1 21 164 TYR . 31246 1 22 165 VAL . 31246 1 23 166 ASP . 31246 1 24 167 ARG . 31246 1 25 168 PHE . 31246 1 26 169 TYR . 31246 1 27 170 LYS . 31246 1 28 171 THR . 31246 1 29 172 LEU . 31246 1 30 173 ARG . 31246 1 31 174 ALA . 31246 1 32 175 GLU . 31246 1 33 176 GLN . 31246 1 34 177 ALA . 31246 1 35 178 SER . 31246 1 36 179 GLN . 31246 1 37 180 GLU . 31246 1 38 181 VAL . 31246 1 39 182 LYS . 31246 1 40 183 ASN . 31246 1 41 184 TRP . 31246 1 42 185 MET . 31246 1 43 186 THR . 31246 1 44 187 GLU . 31246 1 45 188 THR . 31246 1 46 189 LEU . 31246 1 47 190 LEU . 31246 1 48 191 VAL . 31246 1 49 192 GLN . 31246 1 50 193 ASN . 31246 1 51 194 ALA . 31246 1 52 195 ASN . 31246 1 53 196 PRO . 31246 1 54 197 ASP . 31246 1 55 198 CYS . 31246 1 56 199 LYS . 31246 1 57 200 THR . 31246 1 58 201 ILE . 31246 1 59 202 LEU . 31246 1 60 203 LYS . 31246 1 61 204 ALA . 31246 1 62 205 LEU . 31246 1 63 206 GLY . 31246 1 64 207 PRO . 31246 1 65 208 GLY . 31246 1 66 209 ALA . 31246 1 67 210 THR . 31246 1 68 211 LEU . 31246 1 69 212 GLU . 31246 1 70 213 GLU . 31246 1 71 214 MET . 31246 1 72 215 MET . 31246 1 73 216 THR . 31246 1 74 217 ALA . 31246 1 75 218 CYS . 31246 1 76 219 GLN . 31246 1 77 220 GLY . 31246 1 78 221 VAL . 31246 1 79 222 GLY . 31246 1 80 223 GLY . 31246 1 81 224 PRO . 31246 1 82 225 GLY . 31246 1 83 226 HIS . 31246 1 84 227 LYS . 31246 1 85 228 ALA . 31246 1 86 229 ARG . 31246 1 87 230 VAL . 31246 1 88 231 LEU . 31246 1 89 232 ALA . 31246 1 90 233 GLU . 31246 1 91 234 ALA . 31246 1 92 235 MET . 31246 1 93 236 SER . 31246 1 94 237 GLN . 31246 1 95 238 VAL . 31246 1 96 239 THR . 31246 1 97 240 ASN . 31246 1 98 241 THR . 31246 1 99 242 ALA . 31246 1 100 243 THR . 31246 1 101 244 ILE . 31246 1 102 245 MET . 31246 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 31246 1 . GLY 2 2 31246 1 . SER 3 3 31246 1 . PRO 4 4 31246 1 . THR 5 5 31246 1 . SER 6 6 31246 1 . ILE 7 7 31246 1 . LEU 8 8 31246 1 . ASP 9 9 31246 1 . ILE 10 10 31246 1 . ARG 11 11 31246 1 . GLN 12 12 31246 1 . GLY 13 13 31246 1 . PRO 14 14 31246 1 . LYS 15 15 31246 1 . GLU 16 16 31246 1 . PRO 17 17 31246 1 . PHE 18 18 31246 1 . ARG 19 19 31246 1 . ASP 20 20 31246 1 . TYR 21 21 31246 1 . VAL 22 22 31246 1 . ASP 23 23 31246 1 . ARG 24 24 31246 1 . PHE 25 25 31246 1 . TYR 26 26 31246 1 . LYS 27 27 31246 1 . THR 28 28 31246 1 . LEU 29 29 31246 1 . ARG 30 30 31246 1 . ALA 31 31 31246 1 . GLU 32 32 31246 1 . GLN 33 33 31246 1 . ALA 34 34 31246 1 . SER 35 35 31246 1 . GLN 36 36 31246 1 . GLU 37 37 31246 1 . VAL 38 38 31246 1 . LYS 39 39 31246 1 . ASN 40 40 31246 1 . TRP 41 41 31246 1 . MET 42 42 31246 1 . THR 43 43 31246 1 . GLU 44 44 31246 1 . THR 45 45 31246 1 . LEU 46 46 31246 1 . LEU 47 47 31246 1 . VAL 48 48 31246 1 . GLN 49 49 31246 1 . ASN 50 50 31246 1 . ALA 51 51 31246 1 . ASN 52 52 31246 1 . PRO 53 53 31246 1 . ASP 54 54 31246 1 . CYS 55 55 31246 1 . LYS 56 56 31246 1 . THR 57 57 31246 1 . ILE 58 58 31246 1 . LEU 59 59 31246 1 . LYS 60 60 31246 1 . ALA 61 61 31246 1 . LEU 62 62 31246 1 . GLY 63 63 31246 1 . PRO 64 64 31246 1 . GLY 65 65 31246 1 . ALA 66 66 31246 1 . THR 67 67 31246 1 . LEU 68 68 31246 1 . GLU 69 69 31246 1 . GLU 70 70 31246 1 . MET 71 71 31246 1 . MET 72 72 31246 1 . THR 73 73 31246 1 . ALA 74 74 31246 1 . CYS 75 75 31246 1 . GLN 76 76 31246 1 . GLY 77 77 31246 1 . VAL 78 78 31246 1 . GLY 79 79 31246 1 . GLY 80 80 31246 1 . PRO 81 81 31246 1 . GLY 82 82 31246 1 . HIS 83 83 31246 1 . LYS 84 84 31246 1 . ALA 85 85 31246 1 . ARG 86 86 31246 1 . VAL 87 87 31246 1 . LEU 88 88 31246 1 . ALA 89 89 31246 1 . GLU 90 90 31246 1 . ALA 91 91 31246 1 . MET 92 92 31246 1 . SER 93 93 31246 1 . GLN 94 94 31246 1 . VAL 95 95 31246 1 . THR 96 96 31246 1 . ASN 97 97 31246 1 . THR 98 98 31246 1 . ALA 99 99 31246 1 . THR 100 100 31246 1 . ILE 101 101 31246 1 . MET 102 102 31246 1 stop_ save_ save_entity_A1CCY _Entity.Sf_category entity _Entity.Sf_framecode entity_A1CCY _Entity.Entry_ID 31246 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_A1CCY _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 454.527 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 301 A1CCY . 31246 2 stop_ save_ save_entity_IHP _Entity.Sf_category entity _Entity.Sf_framecode entity_IHP _Entity.Entry_ID 31246 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_IHP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 660.035 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 301 IHP . 31246 3 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 31246 _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 . 11698 organism . 'Human immunodeficiency virus type 1 (NEW YORK-5 ISOLATE)' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . gag-pol . 31246 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 31246 _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 BL21(DE3)' . . 469008 . . . . . . . . . . . . 31246 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_A1CCY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A1CCY _Chem_comp.Entry_ID 31246 _Chem_comp.ID A1CCY _Chem_comp.Provenance . _Chem_comp.Name 1-{(2R)-2-(4-tert-butylphenyl)-2-[(2,3-dihydro-1H-inden-2-yl)amino]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code A1CCY _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C27 H29 F3 N2 O' _Chem_comp.Formula_weight 454.527 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 1 . 31246 A1CCY C2 . C2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 2 . 31246 A1CCY C3 . C3 . . C . . N . . . . . yes . . . . . . . . . . . . . . 3 . 31246 A1CCY C4 . C4 . . C . . N . . . . . yes . . . . . . . . . . . . . . 4 . 31246 A1CCY C5 . C5 . . C . . N . . . . . yes . . . . . . . . . . . . . . 5 . 31246 A1CCY C6 . C6 . . C . . N . . . . . yes . . . . . . . . . . . . . . 6 . 31246 A1CCY C7 . C7 . . C . . N . . . . . no . . . . . . . . . . . . . . 7 . 31246 A1CCY C9 . C9 . . C . . N . . . . . no . . . . . . . . . . . . . . 8 . 31246 A1CCY N10 . N10 . . N . . N . . . . . no . . . . . . . . . . . . . . 9 . 31246 A1CCY C13 . C13 . . C . . N . . . . . yes . . . . . . . . . . . . . . 10 . 31246 A1CCY C15 . C15 . . C . . N . . . . . yes . . . . . . . . . . . . . . 11 . 31246 A1CCY C16 . C16 . . C . . N . . . . . yes . . . . . . . . . . . . . . 12 . 31246 A1CCY C17 . C17 . . C . . N . . . . . yes . . . . . . . . . . . . . . 13 . 31246 A1CCY C18 . C18 . . C . . N . . . . . yes . . . . . . . . . . . . . . 14 . 31246 A1CCY C19 . C19 . . C . . N . . . . . no . . . . . . . . . . . . . . 15 . 31246 A1CCY C20 . C20 . . C . . N . . . . . no . . . . . . . . . . . . . . 16 . 31246 A1CCY C21 . C21 . . C . . N . . . . . no . . . . . . . . . . . . . . 17 . 31246 A1CCY C22 . C22 . . C . . N . . . . . no . . . . . . . . . . . . . . 18 . 31246 A1CCY C24 . C24 . . C . . N . . . . . no . . . . . . . . . . . . . . 19 . 31246 A1CCY C25 . C25 . . C . . N . . . . . no . . . . . . . . . . . . . . 20 . 31246 A1CCY C26 . C26 . . C . . N . . . . . no . . . . . . . . . . . . . . 21 . 31246 A1CCY C27 . C27 . . C . . N . . . . . no . . . . . . . . . . . . . . 22 . 31246 A1CCY C28 . C28 . . C . . N . . . . . no . . . . . . . . . . . . . . 23 . 31246 A1CCY C30 . C30 . . C . . N . . . . . no . . . . . . . . . . . . . . 24 . 31246 A1CCY C11 . C11 . . C . . R . . . . . no . . . . . . . . . . . . . . 25 . 31246 A1CCY C14 . C14 . . C . . N . . . . . yes . . . . . . . . . . . . . . 26 . 31246 A1CCY C12 . C12 . . C . . N . . . . . no . . . . . . . . . . . . . . 27 . 31246 A1CCY N23 . N23 . . N . . N . . . . . no . . . . . . . . . . . . . . 28 . 31246 A1CCY O29 . O29 . . O . . N . . . . . no . . . . . . . . . . . . . . 29 . 31246 A1CCY F31 . F31 . . F . . N . . . . . no . . . . . . . . . . . . . . 30 . 31246 A1CCY F32 . F32 . . F . . N . . . . . no . . . . . . . . . . . . . . 31 . 31246 A1CCY F33 . F33 . . F . . N . . . . . no . . . . . . . . . . . . . . 32 . 31246 A1CCY C8 . C8 . . C . . N . . . . . no . . . . . . . . . . . . . . 33 . 31246 A1CCY H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 34 . 31246 A1CCY H3 . H3 . . H . . N . . . . . no . . . . . . . . . . . . . . 35 . 31246 A1CCY H4 . H4 . . H . . N . . . . . no . . . . . . . . . . . . . . 36 . 31246 A1CCY H5 . H5 . . H . . N . . . . . no . . . . . . . . . . . . . . 37 . 31246 A1CCY H7B . H7B . . H . . N . . . . . no . . . . . . . . . . . . . . 38 . 31246 A1CCY H7A . H7A . . H . . N . . . . . no . . . . . . . . . . . . . . 39 . 31246 A1CCY H9A . H9A . . H . . N . . . . . no . . . . . . . . . . . . . . 40 . 31246 A1CCY H9B . H9B . . H . . N . . . . . no . . . . . . . . . . . . . . 41 . 31246 A1CCY H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 42 . 31246 A1CCY H15 . H15 . . H . . N . . . . . no . . . . . . . . . . . . . . 43 . 31246 A1CCY H17 . H17 . . H . . N . . . . . no . . . . . . . . . . . . . . 44 . 31246 A1CCY H18 . H18 . . H . . N . . . . . no . . . . . . . . . . . . . . 45 . 31246 A1CCY H20B . H20B . . H . . N . . . . . no . . . . . . . . . . . . . . 46 . 31246 A1CCY H20C . H20C . . H . . N . . . . . no . . . . . . . . . . . . . . 47 . 31246 A1CCY H20A . H20A . . H . . N . . . . . no . . . . . . . . . . . . . . 48 . 31246 A1CCY H21C . H21C . . H . . N . . . . . no . . . . . . . . . . . . . . 49 . 31246 A1CCY H21A . H21A . . H . . N . . . . . no . . . . . . . . . . . . . . 50 . 31246 A1CCY H21B . H21B . . H . . N . . . . . no . . . . . . . . . . . . . . 51 . 31246 A1CCY H22B . H22B . . H . . N . . . . . no . . . . . . . . . . . . . . 52 . 31246 A1CCY H22C . H22C . . H . . N . . . . . no . . . . . . . . . . . . . . 53 . 31246 A1CCY H22A . H22A . . H . . N . . . . . no . . . . . . . . . . . . . . 54 . 31246 A1CCY H26 . H26 . . H . . N . . . . . no . . . . . . . . . . . . . . 55 . 31246 A1CCY H27 . H27 . . H . . N . . . . . no . . . . . . . . . . . . . . 56 . 31246 A1CCY H28 . H28 . . H . . N . . . . . no . . . . . . . . . . . . . . 57 . 31246 A1CCY H11 . H11 . . H . . N . . . . . no . . . . . . . . . . . . . . 58 . 31246 A1CCY H14 . H14 . . H . . N . . . . . no . . . . . . . . . . . . . . 59 . 31246 A1CCY H12B . H12B . . H . . N . . . . . no . . . . . . . . . . . . . . 60 . 31246 A1CCY H12A . H12A . . H . . N . . . . . no . . . . . . . . . . . . . . 61 . 31246 A1CCY H8 . H8 . . H . . N . . . . . no . . . . . . . . . . . . . . 62 . 31246 A1CCY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C2 C1 yes N 1 . 31246 A1CCY 2 . SING C2 C3 yes N 2 . 31246 A1CCY 3 . SING C9 C1 no N 3 . 31246 A1CCY 4 . SING C9 C8 no N 4 . 31246 A1CCY 5 . SING C1 C6 yes N 5 . 31246 A1CCY 6 . DOUB C3 C4 yes N 6 . 31246 A1CCY 7 . SING N10 C8 no N 7 . 31246 A1CCY 8 . SING N10 C11 no N 8 . 31246 A1CCY 9 . DOUB C14 C15 yes N 9 . 31246 A1CCY 10 . SING C14 C13 yes N 10 . 31246 A1CCY 11 . SING C15 C16 yes N 11 . 31246 A1CCY 12 . SING C8 C7 no N 12 . 31246 A1CCY 13 . SING C21 C19 no N 13 . 31246 A1CCY 14 . SING C6 C7 no N 14 . 31246 A1CCY 15 . DOUB C6 C5 yes N 15 . 31246 A1CCY 16 . SING C4 C5 yes N 16 . 31246 A1CCY 17 . SING C12 C11 no N 17 . 31246 A1CCY 18 . SING C12 N23 no N 18 . 31246 A1CCY 19 . SING C11 C13 no N 19 . 31246 A1CCY 20 . DOUB C13 C18 yes N 20 . 31246 A1CCY 21 . SING C16 C19 no N 21 . 31246 A1CCY 22 . DOUB C16 C17 yes N 22 . 31246 A1CCY 23 . SING C19 C20 no N 23 . 31246 A1CCY 24 . SING C19 C22 no N 24 . 31246 A1CCY 25 . SING N23 C28 no N 25 . 31246 A1CCY 26 . SING N23 C24 no N 26 . 31246 A1CCY 27 . DOUB C28 C27 no N 27 . 31246 A1CCY 28 . SING C18 C17 yes N 28 . 31246 A1CCY 29 . DOUB O29 C24 no N 29 . 31246 A1CCY 30 . SING C24 C25 no N 30 . 31246 A1CCY 31 . SING C27 C26 no N 31 . 31246 A1CCY 32 . DOUB C25 C26 no N 32 . 31246 A1CCY 33 . SING C25 C30 no N 33 . 31246 A1CCY 34 . SING F32 C30 no N 34 . 31246 A1CCY 35 . SING C30 F31 no N 35 . 31246 A1CCY 36 . SING C30 F33 no N 36 . 31246 A1CCY 37 . SING C2 H2 no N 37 . 31246 A1CCY 38 . SING C3 H3 no N 38 . 31246 A1CCY 39 . SING C4 H4 no N 39 . 31246 A1CCY 40 . SING C5 H5 no N 40 . 31246 A1CCY 41 . SING C7 H7B no N 41 . 31246 A1CCY 42 . SING C7 H7A no N 42 . 31246 A1CCY 43 . SING C9 H9A no N 43 . 31246 A1CCY 44 . SING C9 H9B no N 44 . 31246 A1CCY 45 . SING N10 H1 no N 45 . 31246 A1CCY 46 . SING C15 H15 no N 46 . 31246 A1CCY 47 . SING C17 H17 no N 47 . 31246 A1CCY 48 . SING C18 H18 no N 48 . 31246 A1CCY 49 . SING C20 H20B no N 49 . 31246 A1CCY 50 . SING C20 H20C no N 50 . 31246 A1CCY 51 . SING C20 H20A no N 51 . 31246 A1CCY 52 . SING C21 H21C no N 52 . 31246 A1CCY 53 . SING C21 H21A no N 53 . 31246 A1CCY 54 . SING C21 H21B no N 54 . 31246 A1CCY 55 . SING C22 H22B no N 55 . 31246 A1CCY 56 . SING C22 H22C no N 56 . 31246 A1CCY 57 . SING C22 H22A no N 57 . 31246 A1CCY 58 . SING C26 H26 no N 58 . 31246 A1CCY 59 . SING C27 H27 no N 59 . 31246 A1CCY 60 . SING C28 H28 no N 60 . 31246 A1CCY 61 . SING C11 H11 no N 61 . 31246 A1CCY 62 . SING C14 H14 no N 62 . 31246 A1CCY 63 . SING C12 H12B no N 63 . 31246 A1CCY 64 . SING C12 H12A no N 64 . 31246 A1CCY 65 . SING C8 H8 no N 65 . 31246 A1CCY stop_ save_ save_chem_comp_IHP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IHP _Chem_comp.Entry_ID 31246 _Chem_comp.ID IHP _Chem_comp.Provenance . _Chem_comp.Name 'INOSITOL HEXAKISPHOSPHATE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code IHP _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'MYO-INOSITOL HEXAKISPHOSPHATE; INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE' _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C6 H18 O24 P6' _Chem_comp.Formula_weight 660.035 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N . . . . . no . . . . . . . . . . . . . . 220 . 31246 IHP C2 . C2 . . C . . N . . . . . no . . . . . . . . . . . . . . 221 . 31246 IHP C3 . C3 . . C . . N . . . . . no . . . . . . . . . . . . . . 222 . 31246 IHP C4 . C4 . . C . . N . . . . . no . . . . . . . . . . . . . . 223 . 31246 IHP C5 . C5 . . C . . N . . . . . no . . . . . . . . . . . . . . 224 . 31246 IHP C6 . C6 . . C . . N . . . . . no . . . . . . . . . . . . . . 225 . 31246 IHP O11 . O11 . . O . . N . . . . . no . . . . . . . . . . . . . . 226 . 31246 IHP P1 . P1 . . P . . N . . . . . no . . . . . . . . . . . . . . 227 . 31246 IHP O21 . O21 . . O . . N . . . . . no . . . . . . . . . . . . . . 228 . 31246 IHP O31 . O31 . . O . . N . . . . . no . . . . . . . . . . . . . . 229 . 31246 IHP O41 . O41 . . O . . N . . . . . no . . . . . . . . . . . . . . 230 . 31246 IHP O12 . O12 . . O . . N . . . . . no . . . . . . . . . . . . . . 231 . 31246 IHP P2 . P2 . . P . . N . . . . . no . . . . . . . . . . . . . . 232 . 31246 IHP O22 . O22 . . O . . N . . . . . no . . . . . . . . . . . . . . 233 . 31246 IHP O32 . O32 . . O . . N . . . . . no . . . . . . . . . . . . . . 234 . 31246 IHP O42 . O42 . . O . . N . . . . . no . . . . . . . . . . . . . . 235 . 31246 IHP O13 . O13 . . O . . N . . . . . no . . . . . . . . . . . . . . 236 . 31246 IHP P3 . P3 . . P . . N . . . . . no . . . . . . . . . . . . . . 237 . 31246 IHP O23 . O23 . . O . . N . . . . . no . . . . . . . . . . . . . . 238 . 31246 IHP O33 . O33 . . O . . N . . . . . no . . . . . . . . . . . . . . 239 . 31246 IHP O43 . O43 . . O . . N . . . . . no . . . . . . . . . . . . . . 240 . 31246 IHP O14 . O14 . . O . . N . . . . . no . . . . . . . . . . . . . . 241 . 31246 IHP P4 . P4 . . P . . N . . . . . no . . . . . . . . . . . . . . 242 . 31246 IHP O24 . O24 . . O . . N . . . . . no . . . . . . . . . . . . . . 243 . 31246 IHP O34 . O34 . . O . . N . . . . . no . . . . . . . . . . . . . . 244 . 31246 IHP O44 . O44 . . O . . N . . . . . no . . . . . . . . . . . . . . 245 . 31246 IHP O15 . O15 . . O . . N . . . . . no . . . . . . . . . . . . . . 246 . 31246 IHP P5 . P5 . . P . . N . . . . . no . . . . . . . . . . . . . . 247 . 31246 IHP O25 . O25 . . O . . N . . . . . no . . . . . . . . . . . . . . 248 . 31246 IHP O35 . O35 . . O . . N . . . . . no . . . . . . . . . . . . . . 249 . 31246 IHP O45 . O45 . . O . . N . . . . . no . . . . . . . . . . . . . . 250 . 31246 IHP O16 . O16 . . O . . N . . . . . no . . . . . . . . . . . . . . 251 . 31246 IHP P6 . P6 . . P . . N . . . . . no . . . . . . . . . . . . . . 252 . 31246 IHP O26 . O26 . . O . . N . . . . . no . . . . . . . . . . . . . . 253 . 31246 IHP O36 . O36 . . O . . N . . . . . no . . . . . . . . . . . . . . 254 . 31246 IHP O46 . O46 . . O . . N . . . . . no . . . . . . . . . . . . . . 255 . 31246 IHP H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 256 . 31246 IHP H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 257 . 31246 IHP H3 . H3 . . H . . N . . . . . no . . . . . . . . . . . . . . 258 . 31246 IHP H4 . H4 . . H . . N . . . . . no . . . . . . . . . . . . . . 259 . 31246 IHP H5 . H5 . . H . . N . . . . . no . . . . . . . . . . . . . . 260 . 31246 IHP H6 . H6 . . H . . N . . . . . no . . . . . . . . . . . . . . 261 . 31246 IHP H31 . H31 . . H . . N . . . . . no . . . . . . . . . . . . . . 262 . 31246 IHP H41 . H41 . . H . . N . . . . . no . . . . . . . . . . . . . . 263 . 31246 IHP H32 . H32 . . H . . N . . . . . no . . . . . . . . . . . . . . 264 . 31246 IHP H42 . H42 . . H . . N . . . . . no . . . . . . . . . . . . . . 265 . 31246 IHP H33 . H33 . . H . . N . . . . . no . . . . . . . . . . . . . . 266 . 31246 IHP H43 . H43 . . H . . N . . . . . no . . . . . . . . . . . . . . 267 . 31246 IHP H34 . H34 . . H . . N . . . . . no . . . . . . . . . . . . . . 268 . 31246 IHP H44 . H44 . . H . . N . . . . . no . . . . . . . . . . . . . . 269 . 31246 IHP H35 . H35 . . H . . N . . . . . no . . . . . . . . . . . . . . 270 . 31246 IHP H45 . H45 . . H . . N . . . . . no . . . . . . . . . . . . . . 271 . 31246 IHP H36 . H36 . . H . . N . . . . . no . . . . . . . . . . . . . . 272 . 31246 IHP H46 . H46 . . H . . N . . . . . no . . . . . . . . . . . . . . 273 . 31246 IHP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 215 . 31246 IHP 2 . SING C1 C6 no N 216 . 31246 IHP 3 . SING C1 O11 no N 217 . 31246 IHP 4 . SING C1 H1 no N 218 . 31246 IHP 5 . SING C2 C3 no N 219 . 31246 IHP 6 . SING C2 O12 no N 220 . 31246 IHP 7 . SING C2 H2 no N 221 . 31246 IHP 8 . SING C3 C4 no N 222 . 31246 IHP 9 . SING C3 O13 no N 223 . 31246 IHP 10 . SING C3 H3 no N 224 . 31246 IHP 11 . SING C4 C5 no N 225 . 31246 IHP 12 . SING C4 O14 no N 226 . 31246 IHP 13 . SING C4 H4 no N 227 . 31246 IHP 14 . SING C5 C6 no N 228 . 31246 IHP 15 . SING C5 O15 no N 229 . 31246 IHP 16 . SING C5 H5 no N 230 . 31246 IHP 17 . SING C6 O16 no N 231 . 31246 IHP 18 . SING C6 H6 no N 232 . 31246 IHP 19 . SING O11 P1 no N 233 . 31246 IHP 20 . DOUB P1 O21 no N 234 . 31246 IHP 21 . SING P1 O31 no N 235 . 31246 IHP 22 . SING P1 O41 no N 236 . 31246 IHP 23 . SING O31 H31 no N 237 . 31246 IHP 24 . SING O41 H41 no N 238 . 31246 IHP 25 . SING O12 P2 no N 239 . 31246 IHP 26 . DOUB P2 O22 no N 240 . 31246 IHP 27 . SING P2 O32 no N 241 . 31246 IHP 28 . SING P2 O42 no N 242 . 31246 IHP 29 . SING O32 H32 no N 243 . 31246 IHP 30 . SING O42 H42 no N 244 . 31246 IHP 31 . SING O13 P3 no N 245 . 31246 IHP 32 . DOUB P3 O23 no N 246 . 31246 IHP 33 . SING P3 O33 no N 247 . 31246 IHP 34 . SING P3 O43 no N 248 . 31246 IHP 35 . SING O33 H33 no N 249 . 31246 IHP 36 . SING O43 H43 no N 250 . 31246 IHP 37 . SING O14 P4 no N 251 . 31246 IHP 38 . DOUB P4 O24 no N 252 . 31246 IHP 39 . SING P4 O34 no N 253 . 31246 IHP 40 . SING P4 O44 no N 254 . 31246 IHP 41 . SING O34 H34 no N 255 . 31246 IHP 42 . SING O44 H44 no N 256 . 31246 IHP 43 . SING O15 P5 no N 257 . 31246 IHP 44 . DOUB P5 O25 no N 258 . 31246 IHP 45 . SING P5 O35 no N 259 . 31246 IHP 46 . SING P5 O45 no N 260 . 31246 IHP 47 . SING O35 H35 no N 261 . 31246 IHP 48 . SING O45 H45 no N 262 . 31246 IHP 49 . SING O16 P6 no N 263 . 31246 IHP 50 . DOUB P6 O26 no N 264 . 31246 IHP 51 . SING P6 O36 no N 265 . 31246 IHP 52 . SING P6 O46 no N 266 . 31246 IHP 53 . SING O36 H36 no N 267 . 31246 IHP 54 . SING O46 H46 no N 268 . 31246 IHP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31246 _Sample.ID 1 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details ; 400 uM [U-100% 13C; U-100% 15N] HIV-1 capsid C-terminal domain, 360 uM PF-46396 (racemic), 400 uM INOSITOL HEXAKISPHOSPHATE, protein buffer ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'protein buffer' _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 'HIV-1 capsid C-terminal domain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 31246 1 2 'PF-46396 (racemic)' 'natural abundance' . . . . . . 360 . . uM . . . . 31246 1 3 'INOSITOL HEXAKISPHOSPHATE' 'natural abundance' . . 3 $entity_IHP . . 400 . . uM . . . . 31246 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31246 _Sample.ID 2 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details ; 400 uM [U-100% 13C; U-100% 15N] HIV-1 capsid C-terminal domain, 360 uM PF-46396 (racemic), 400 uM INOSITOL HEXAKISPHOSPHATE, deuterated protein buffer ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'deuterated protein buffer' _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 'HIV-1 capsid C-terminal domain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 31246 2 2 'PF-46396 (racemic)' 'natural abundance' . . . . . . 360 . . uM . . . . 31246 2 3 'INOSITOL HEXAKISPHOSPHATE' 'natural abundance' . . 3 $entity_IHP . . 400 . . uM . . . . 31246 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31246 _Sample.ID 3 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details ; 400 uM [U-100% 13C; U-100% 15N] HIV-1 capsid C-terminal domain, 360 uM PF-46396 (R), 400 uM INOSITOL HEXAKISPHOSPHATE, protein buffer ; _Sample.Aggregate_sample_number . _Sample.Solvent_system 'protein buffer' _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 'HIV-1 capsid C-terminal domain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 31246 3 2 'INOSITOL HEXAKISPHOSPHATE' 'natural abundance' . . 3 $entity_IHP . . 400 . . uM . . . . 31246 3 3 'PF-46396 (R)' 'natural abundance' . . . . . . 360 . . uM . . . . 31246 3 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 31246 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 250 . mM 31246 1 pH 8.0 . pH 31246 1 pressure 1 . atm 31246 1 temperature 277 . K 31246 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 31246 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 250 . mM 31246 2 pH 8.0 . pH 31246 2 pressure 1 . atm 31246 2 temperature 310 . K 31246 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 31246 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 250 . mM 31246 3 pH 8.0 . pH 31246 3 pressure 1 . atm 31246 3 temperature 306 . K 31246 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 31246 _Sample_condition_list.ID 4 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 250 . mM 31246 4 pH 8.0 . pH 31246 4 pressure 1 . atm 31246 4 temperature 288 . K 31246 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 31246 _Sample_condition_list.ID 5 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 250 . mM 31246 5 pH 8.0 . pH 31246 5 pressure 1 . atm 31246 5 temperature 263 . K 31246 5 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31246 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31246 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31246 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31246 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonelli and Markley' . . 31246 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31246 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31246 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31246 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31246 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31246 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31246 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31246 4 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 31246 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31246 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 31246 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31246 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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_1 Bruker 'AVANCE III' . 850 . . . 31246 1 2 NMR_spectrometer_2 Bruker 'AVANCE III HD' . 600 . . . 31246 1 3 NMR_spectrometer_3 Bruker 'AVANCE III' . 500 . . . 31246 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 31246 _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 '2D CORD 50 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31246 1 2 '2D CORD 50 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31246 1 3 '2D CORD 100 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31246 1 4 '2D CORD 250 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31246 1 5 '2D CORD 500 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31246 1 6 '2D NCACX 50 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31246 1 7 '2D PAIN-CP' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31246 1 8 '1D 19F-13C TEDOR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 31246 1 9 '2D hNH dREDOR-HETCOR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31246 1 10 '2D 1H-1H RFDR-dREDOR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31246 1 11 '1D 1H-31P CP' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31246 1 12 '1D 1H-31P direct' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31246 1 13 '2D 1H-31P HETCOR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31246 1 14 '2D 1H-13C HETCOR' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31246 1 15 '2D 1H-13C HETCOR' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31246 1 16 '2D CORD 50 ms' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31246 1 17 '2D CORD 500 ms' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31246 1 18 '2D 1H-31P HETCOR' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31246 1 19 '1D 1H-31P CP' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31246 1 20 '1D 1H-31P direct' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31246 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 31246 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 adamantane 'methylene carbons' . . . . ppm 40.48 external direct 0 . . . . . 31246 1 F 19 TFA fluorine . . . . ppm 0 external direct 0 . . . . . 31246 1 H 1 adamantane 'methylene carbons' . . . . ppm 40.48 external indirect 0.251449530 . . . . . 31246 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 39.4 external direct 0 . . . . . 31246 1 P 31 'phosphoric acid (85%)' phosphorus . . . . ppm 0 external direct 0 . . . . . 31246 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 31246 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 1 '2D CORD 50 ms' . . . 31246 1 2 '2D CORD 50 ms' . . . 31246 1 3 '2D CORD 100 ms' . . . 31246 1 4 '2D CORD 250 ms' . . . 31246 1 5 '2D CORD 500 ms' . . . 31246 1 6 '2D NCACX 50 ms' . . . 31246 1 7 '2D PAIN-CP' . . . 31246 1 8 '1D 19F-13C TEDOR' . . . 31246 1 9 '2D hNH dREDOR-HETCOR' . . . 31246 1 10 '2D 1H-1H RFDR-dREDOR' . . . 31246 1 11 '1D 1H-31P CP' . . . 31246 1 12 '1D 1H-31P direct' . . . 31246 1 13 '2D 1H-31P HETCOR' . . . 31246 1 14 '2D 1H-13C HETCOR' . . . 31246 1 15 '2D 1H-13C HETCOR' . . . 31246 1 16 '2D CORD 50 ms' . . . 31246 1 17 '2D CORD 500 ms' . . . 31246 1 18 '2D 1H-31P HETCOR' . . . 31246 1 19 '1D 1H-31P CP' . . . 31246 1 20 '1D 1H-31P direct' . . . 31246 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 1 1 GLY C C 13 173.2 0 . 1 . . . . G 144 GLY C . 31246 1 2 . 1 . 1 1 1 GLY CA C 13 45.1 0 . 1 . . . . G 144 GLY CA . 31246 1 3 . 1 . 1 1 1 GLY N N 15 104.3 0 . 1 . . . . G 144 GLY N . 31246 1 4 . 1 . 1 2 2 GLY C C 13 178.4 0 . 1 . . . . G 145 GLY C . 31246 1 5 . 1 . 1 2 2 GLY CA C 13 45.6 0 . 1 . . . . G 145 GLY CA . 31246 1 6 . 1 . 1 2 2 GLY N N 15 117.9 0 . 1 . . . . G 145 GLY N . 31246 1 7 . 1 . 1 3 3 SER C C 13 176.6 0 . 1 . . . . G 146 SER C . 31246 1 8 . 1 . 1 3 3 SER CA C 13 57.7 0 . 1 . . . . G 146 SER CA . 31246 1 9 . 1 . 1 3 3 SER CB C 13 65.2 0 . 1 . . . . G 146 SER CB . 31246 1 10 . 1 . 1 3 3 SER N N 15 118.2 0 . 1 . . . . G 146 SER N . 31246 1 11 . 1 . 1 5 5 THR CA C 13 66.8 0 . 1 . . . . G 148 THR CA . 31246 1 12 . 1 . 1 5 5 THR CB C 13 69.4 0 . 1 . . . . G 148 THR CB . 31246 1 13 . 1 . 1 5 5 THR CG2 C 13 22.0 0 . 1 . . . . G 148 THR CG2 . 31246 1 14 . 1 . 1 6 6 SER C C 13 177.3 0 . 1 . . . . G 149 SER C . 31246 1 15 . 1 . 1 6 6 SER CA C 13 60.6 0 . 1 . . . . G 149 SER CA . 31246 1 16 . 1 . 1 6 6 SER CB C 13 63.8 0 . 1 . . . . G 149 SER CB . 31246 1 17 . 1 . 1 7 7 ILE C C 13 175.1 0 . 1 . . . . G 150 ILE C . 31246 1 18 . 1 . 1 7 7 ILE CA C 13 60.0 0 . 1 . . . . G 150 ILE CA . 31246 1 19 . 1 . 1 7 7 ILE CB C 13 39.1 0 . 1 . . . . G 150 ILE CB . 31246 1 20 . 1 . 1 7 7 ILE CG1 C 13 28.0 0 . 1 . . . . G 150 ILE CG1 . 31246 1 21 . 1 . 1 7 7 ILE CG2 C 13 17.3 0 . 1 . . . . G 150 ILE CG2 . 31246 1 22 . 1 . 1 7 7 ILE CD1 C 13 14.8 0 . 1 . . . . G 150 ILE CD1 . 31246 1 23 . 1 . 1 7 7 ILE N N 15 128.9 0 . 1 . . . . G 150 ILE N . 31246 1 24 . 1 . 1 8 8 LEU C C 13 177.7 0 . 1 . . . . G 151 LEU C . 31246 1 25 . 1 . 1 8 8 LEU CA C 13 56.3 0 . 1 . . . . G 151 LEU CA . 31246 1 26 . 1 . 1 8 8 LEU CB C 13 40.7 0 . 1 . . . . G 151 LEU CB . 31246 1 27 . 1 . 1 8 8 LEU CG C 13 26.2 0 . 1 . . . . G 151 LEU CG . 31246 1 28 . 1 . 1 8 8 LEU CD1 C 13 21.4 0 . 1 . . . . G 151 LEU CD1 . 31246 1 29 . 1 . 1 8 8 LEU N N 15 118.4 0 . 1 . . . . G 151 LEU N . 31246 1 30 . 1 . 1 9 9 ASP C C 13 176.4 0 . 1 . . . . G 152 ASP C . 31246 1 31 . 1 . 1 9 9 ASP CA C 13 54.6 0 . 1 . . . . G 152 ASP CA . 31246 1 32 . 1 . 1 9 9 ASP CB C 13 42.3 0 . 1 . . . . G 152 ASP CB . 31246 1 33 . 1 . 1 9 9 ASP CG C 13 180.0 0 . 1 . . . . G 152 ASP CG . 31246 1 34 . 1 . 1 9 9 ASP N N 15 114.7 0 . 1 . . . . G 152 ASP N . 31246 1 35 . 1 . 1 10 10 ILE C C 13 173.9 0 . 1 . . . . G 153 ILE C . 31246 1 36 . 1 . 1 10 10 ILE CA C 13 58.9 0 . 1 . . . . G 153 ILE CA . 31246 1 37 . 1 . 1 10 10 ILE CB C 13 33.1 0 . 1 . . . . G 153 ILE CB . 31246 1 38 . 1 . 1 10 10 ILE CG1 C 13 26.6 0 . 1 . . . . G 153 ILE CG1 . 31246 1 39 . 1 . 1 10 10 ILE CG2 C 13 16.9 0 . 1 . . . . G 153 ILE CG2 . 31246 1 40 . 1 . 1 10 10 ILE CD1 C 13 8.8 0 . 1 . . . . G 153 ILE CD1 . 31246 1 41 . 1 . 1 10 10 ILE N N 15 120.9 0 . 1 . . . . G 153 ILE N . 31246 1 42 . 1 . 1 11 11 ARG C C 13 175.9 0 . 1 . . . . G 154 ARG C . 31246 1 43 . 1 . 1 11 11 ARG CA C 13 53.9 0 . 1 . . . . G 154 ARG CA . 31246 1 44 . 1 . 1 11 11 ARG CB C 13 33.4 0 . 1 . . . . G 154 ARG CB . 31246 1 45 . 1 . 1 11 11 ARG CG C 13 27.8 0 . 1 . . . . G 154 ARG CG . 31246 1 46 . 1 . 1 11 11 ARG N N 15 125.5 0 . 1 . . . . G 154 ARG N . 31246 1 47 . 1 . 1 12 12 GLN C C 13 179.9 0 . 1 . . . . G 155 GLN C . 31246 1 48 . 1 . 1 12 12 GLN CA C 13 56.3 0 . 1 . . . . G 155 GLN CA . 31246 1 49 . 1 . 1 12 12 GLN CB C 13 27.5 0 . 1 . . . . G 155 GLN CB . 31246 1 50 . 1 . 1 12 12 GLN CG C 13 33.0 0 . 1 . . . . G 155 GLN CG . 31246 1 51 . 1 . 1 12 12 GLN CD C 13 178.4 0 . 1 . . . . G 155 GLN CD . 31246 1 52 . 1 . 1 12 12 GLN N N 15 127.6 0 . 1 . . . . G 155 GLN N . 31246 1 53 . 1 . 1 13 13 GLY C C 13 173.3 0 . 1 . . . . G 156 GLY C . 31246 1 54 . 1 . 1 13 13 GLY CA C 13 45.6 0 . 1 . . . . G 156 GLY CA . 31246 1 55 . 1 . 1 13 13 GLY N N 15 108.2 0 . 1 . . . . G 156 GLY N . 31246 1 56 . 1 . 1 14 14 PRO HD2 H 1 4.1 0 . 1 . . . . G 157 PRO HD2 . 31246 1 57 . 1 . 1 14 14 PRO C C 13 178.3 0 . 1 . . . . G 157 PRO C . 31246 1 58 . 1 . 1 14 14 PRO CA C 13 65.0 0 . 1 . . . . G 157 PRO CA . 31246 1 59 . 1 . 1 14 14 PRO CB C 13 32.1 0 . 1 . . . . G 157 PRO CB . 31246 1 60 . 1 . 1 14 14 PRO CG C 13 27.5 0 . 1 . . . . G 157 PRO CG . 31246 1 61 . 1 . 1 14 14 PRO CD C 13 50.3 0 . 1 . . . . G 157 PRO CD . 31246 1 62 . 1 . 1 14 14 PRO N N 15 138.9 0 . 1 . . . . G 157 PRO N . 31246 1 63 . 1 . 1 15 15 LYS HA H 1 4.7 0 . 1 . . . . G 158 LYS HA . 31246 1 64 . 1 . 1 15 15 LYS HB2 H 1 1.0 0 . 1 . . . . G 158 LYS HB2 . 31246 1 65 . 1 . 1 15 15 LYS HE3 H 1 3.0 0 . 1 . . . . G 158 LYS HE3 . 31246 1 66 . 1 . 1 15 15 LYS HZ1 H 1 8.6 0 . 1 . . . . G 158 LYS HZ1 . 31246 1 67 . 1 . 1 15 15 LYS HZ2 H 1 8.6 0 . 1 . . . . G 158 LYS HZ1 . 31246 1 68 . 1 . 1 15 15 LYS HZ3 H 1 8.6 0 . 1 . . . . G 158 LYS HZ1 . 31246 1 69 . 1 . 1 15 15 LYS C C 13 176.3 0 . 1 . . . . G 158 LYS C . 31246 1 70 . 1 . 1 15 15 LYS CA C 13 54.7 0 . 1 . . . . G 158 LYS CA . 31246 1 71 . 1 . 1 15 15 LYS CB C 13 33.4 0 . 1 . . . . G 158 LYS CB . 31246 1 72 . 1 . 1 15 15 LYS CG C 13 25.0 0 . 1 . . . . G 158 LYS CG . 31246 1 73 . 1 . 1 15 15 LYS CD C 13 30.2 0 . 1 . . . . G 158 LYS CD . 31246 1 74 . 1 . 1 15 15 LYS CE C 13 42.0 0 . 1 . . . . G 158 LYS CE . 31246 1 75 . 1 . 1 15 15 LYS N N 15 114.3 0 . 1 . . . . G 158 LYS N . 31246 1 76 . 1 . 1 16 16 GLU H H 1 7.7 0 . 1 . . . . G 159 GLU H . 31246 1 77 . 1 . 1 16 16 GLU C C 13 175.2 0 . 1 . . . . G 159 GLU C . 31246 1 78 . 1 . 1 16 16 GLU CA C 13 53.9 0 . 1 . . . . G 159 GLU CA . 31246 1 79 . 1 . 1 16 16 GLU CB C 13 32.0 0 . 1 . . . . G 159 GLU CB . 31246 1 80 . 1 . 1 16 16 GLU CG C 13 34.7 0 . 1 . . . . G 159 GLU CG . 31246 1 81 . 1 . 1 16 16 GLU CD C 13 183.9 0 . 1 . . . . G 159 GLU CD . 31246 1 82 . 1 . 1 16 16 GLU N N 15 126.3 0 . 1 . . . . G 159 GLU N . 31246 1 83 . 1 . 1 17 17 PRO C C 13 177.1 0 . 1 . . . . G 160 PRO C . 31246 1 84 . 1 . 1 17 17 PRO CA C 13 63.4 0 . 1 . . . . G 160 PRO CA . 31246 1 85 . 1 . 1 17 17 PRO CB C 13 32.7 0 . 1 . . . . G 160 PRO CB . 31246 1 86 . 1 . 1 17 17 PRO CG C 13 28.5 0 . 1 . . . . G 160 PRO CG . 31246 1 87 . 1 . 1 17 17 PRO CD C 13 52.0 0 . 1 . . . . G 160 PRO CD . 31246 1 88 . 1 . 1 17 17 PRO N N 15 145.3 0 . 1 . . . . G 160 PRO N . 31246 1 89 . 1 . 1 18 18 PHE C C 13 176.6 0 . 1 . . . . G 161 PHE C . 31246 1 90 . 1 . 1 18 18 PHE CA C 13 62.9 0 . 1 . . . . G 161 PHE CA . 31246 1 91 . 1 . 1 18 18 PHE CB C 13 39.0 0 . 1 . . . . G 161 PHE CB . 31246 1 92 . 1 . 1 18 18 PHE CG C 13 139.3 0 . 1 . . . . G 161 PHE CG . 31246 1 93 . 1 . 1 18 18 PHE CD1 C 13 131.6 0 . 1 . . . . G 161 PHE CD1 . 31246 1 94 . 1 . 1 18 18 PHE CD2 C 13 132.1 0 . 1 . . . . G 161 PHE CD2 . 31246 1 95 . 1 . 1 18 18 PHE N N 15 127.6 0 . 1 . . . . G 161 PHE N . 31246 1 96 . 1 . 1 19 19 ARG CA C 13 56.9 0 . 1 . . . . G 162 ARG CA . 31246 1 97 . 1 . 1 19 19 ARG CB C 13 29.0 0 . 1 . . . . G 162 ARG CB . 31246 1 98 . 1 . 1 19 19 ARG CG C 13 26.1 0 . 1 . . . . G 162 ARG CG . 31246 1 99 . 1 . 1 19 19 ARG N N 15 117.0 0 . 1 . . . . G 162 ARG N . 31246 1 100 . 1 . 1 20 20 ASP C C 13 179.1 0 . 1 . . . . G 163 ASP C . 31246 1 101 . 1 . 1 20 20 ASP CA C 13 57.3 0 . 1 . . . . G 163 ASP CA . 31246 1 102 . 1 . 1 20 20 ASP CB C 13 39.9 0 . 1 . . . . G 163 ASP CB . 31246 1 103 . 1 . 1 20 20 ASP CG C 13 178.3 0 . 1 . . . . G 163 ASP CG . 31246 1 104 . 1 . 1 20 20 ASP N N 15 117.6 0 . 1 . . . . G 163 ASP N . 31246 1 105 . 1 . 1 21 21 TYR C C 13 176.1 0 . 1 . . . . G 164 TYR C . 31246 1 106 . 1 . 1 21 21 TYR CA C 13 59.9 0 . 1 . . . . G 164 TYR CA . 31246 1 107 . 1 . 1 21 21 TYR CB C 13 38.2 0 . 1 . . . . G 164 TYR CB . 31246 1 108 . 1 . 1 21 21 TYR CG C 13 127.0 0 . 1 . . . . G 164 TYR CG . 31246 1 109 . 1 . 1 21 21 TYR CD1 C 13 134.5 0 . 1 . . . . G 164 TYR CD1 . 31246 1 110 . 1 . 1 21 21 TYR CD2 C 13 134.5 0 . 1 . . . . G 164 TYR CD2 . 31246 1 111 . 1 . 1 21 21 TYR CE1 C 13 116.8 0 . 3 . . . . G 164 TYR CE1 . 31246 1 112 . 1 . 1 21 21 TYR CE2 C 13 116.8 0 . 3 . . . . G 164 TYR CE2 . 31246 1 113 . 1 . 1 21 21 TYR CZ C 13 160.3 0 . 1 . . . . G 164 TYR CZ . 31246 1 114 . 1 . 1 21 21 TYR N N 15 124.4 0 . 1 . . . . G 164 TYR N . 31246 1 115 . 1 . 1 22 22 VAL C C 13 178.3 0 . 1 . . . . G 165 VAL C . 31246 1 116 . 1 . 1 22 22 VAL CA C 13 66.8 0 . 1 . . . . G 165 VAL CA . 31246 1 117 . 1 . 1 22 22 VAL CB C 13 31.5 0 . 1 . . . . G 165 VAL CB . 31246 1 118 . 1 . 1 22 22 VAL CG1 C 13 23.8 0 . 1 . . . . G 165 VAL CG1 . 31246 1 119 . 1 . 1 22 22 VAL CG2 C 13 22.2 0 . 1 . . . . G 165 VAL CG2 . 31246 1 120 . 1 . 1 22 22 VAL N N 15 121.2 0 . 1 . . . . G 165 VAL N . 31246 1 121 . 1 . 1 23 23 ASP CA C 13 58.3 0 . 1 . . . . G 166 ASP CA . 31246 1 122 . 1 . 1 23 23 ASP CB C 13 40.5 0 . 1 . . . . G 166 ASP CB . 31246 1 123 . 1 . 1 23 23 ASP N N 15 118.5 0 . 1 . . . . G 166 ASP N . 31246 1 124 . 1 . 1 24 24 ARG C C 13 179.7 0 . 1 . . . . G 167 ARG C . 31246 1 125 . 1 . 1 24 24 ARG CA C 13 60.0 0 . 1 . . . . G 167 ARG CA . 31246 1 126 . 1 . 1 24 24 ARG CB C 13 32.0 0 . 1 . . . . G 167 ARG CB . 31246 1 127 . 1 . 1 24 24 ARG CG C 13 27.7 0 . 1 . . . . G 167 ARG CG . 31246 1 128 . 1 . 1 24 24 ARG CD C 13 43.3 0 . 1 . . . . G 167 ARG CD . 31246 1 129 . 1 . 1 24 24 ARG CZ C 13 160.3 0 . 1 . . . . G 167 ARG CZ . 31246 1 130 . 1 . 1 24 24 ARG N N 15 128.0 0 . 1 . . . . G 167 ARG N . 31246 1 131 . 1 . 1 25 25 PHE C C 13 177.4 0 . 1 . . . . G 168 PHE C . 31246 1 132 . 1 . 1 25 25 PHE CA C 13 62.8 0 . 1 . . . . G 168 PHE CA . 31246 1 133 . 1 . 1 25 25 PHE CB C 13 38.9 0 . 1 . . . . G 168 PHE CB . 31246 1 134 . 1 . 1 25 25 PHE CG C 13 133.6 0 . 1 . . . . G 168 PHE CG . 31246 1 135 . 1 . 1 25 25 PHE N N 15 124.6 0 . 1 . . . . G 168 PHE N . 31246 1 136 . 1 . 1 26 26 TYR C C 13 179.5 0 . 1 . . . . G 169 TYR C . 31246 1 137 . 1 . 1 26 26 TYR CA C 13 64.0 0 . 1 . . . . G 169 TYR CA . 31246 1 138 . 1 . 1 26 26 TYR CB C 13 38.1 0 . 1 . . . . G 169 TYR CB . 31246 1 139 . 1 . 1 26 26 TYR CG C 13 128.5 0 . 1 . . . . G 169 TYR CG . 31246 1 140 . 1 . 1 26 26 TYR CD1 C 13 134.2 0 . 1 . . . . G 169 TYR CD1 . 31246 1 141 . 1 . 1 26 26 TYR CE1 C 13 118.6 0 . 1 . . . . G 169 TYR CE1 . 31246 1 142 . 1 . 1 26 26 TYR CE2 C 13 118.4 0 . 1 . . . . G 169 TYR CE2 . 31246 1 143 . 1 . 1 26 26 TYR CZ C 13 160.9 0 . 1 . . . . G 169 TYR CZ . 31246 1 144 . 1 . 1 26 26 TYR N N 15 117.5 0 . 1 . . . . G 169 TYR N . 31246 1 145 . 1 . 1 28 28 THR C C 13 176.9 0 . 1 . . . . G 171 THR C . 31246 1 146 . 1 . 1 28 28 THR CA C 13 67.1 0 . 1 . . . . G 171 THR CA . 31246 1 147 . 1 . 1 28 28 THR CB C 13 68.2 0 . 1 . . . . G 171 THR CB . 31246 1 148 . 1 . 1 28 28 THR CG2 C 13 21.2 0 . 1 . . . . G 171 THR CG2 . 31246 1 149 . 1 . 1 28 28 THR N N 15 118.0 0 . 1 . . . . G 171 THR N . 31246 1 150 . 1 . 1 29 29 LEU C C 13 179.3 0 . 1 . . . . G 172 LEU C . 31246 1 151 . 1 . 1 29 29 LEU CA C 13 57.7 0 . 1 . . . . G 172 LEU CA . 31246 1 152 . 1 . 1 29 29 LEU CB C 13 43.1 0 . 1 . . . . G 172 LEU CB . 31246 1 153 . 1 . 1 29 29 LEU CG C 13 26.3 0 . 1 . . . . G 172 LEU CG . 31246 1 154 . 1 . 1 29 29 LEU CD1 C 13 24.4 0 . 1 . . . . G 172 LEU CD1 . 31246 1 155 . 1 . 1 29 29 LEU N N 15 125.4 0 . 1 . . . . G 172 LEU N . 31246 1 156 . 1 . 1 31 31 ALA C C 13 177.8 0 . 1 . . . . G 174 ALA C . 31246 1 157 . 1 . 1 31 31 ALA CA C 13 52.6 0 . 1 . . . . G 174 ALA CA . 31246 1 158 . 1 . 1 31 31 ALA CB C 13 19.5 0 . 1 . . . . G 174 ALA CB . 31246 1 159 . 1 . 1 31 31 ALA N N 15 118.6 0 . 1 . . . . G 174 ALA N . 31246 1 160 . 1 . 1 32 32 GLU C C 13 176.1 0 . 1 . . . . G 175 GLU C . 31246 1 161 . 1 . 1 32 32 GLU CA C 13 56.7 0 . 1 . . . . G 175 GLU CA . 31246 1 162 . 1 . 1 32 32 GLU CB C 13 30.3 0 . 1 . . . . G 175 GLU CB . 31246 1 163 . 1 . 1 32 32 GLU CG C 13 31.1 0 . 1 . . . . G 175 GLU CG . 31246 1 164 . 1 . 1 32 32 GLU CD C 13 181.8 0 . 1 . . . . G 175 GLU CD . 31246 1 165 . 1 . 1 32 32 GLU N N 15 122.6 0 . 1 . . . . G 175 GLU N . 31246 1 166 . 1 . 1 33 33 GLN C C 13 173.7 0 . 1 . . . . G 176 GLN C . 31246 1 167 . 1 . 1 33 33 GLN CA C 13 55.2 0 . 1 . . . . G 176 GLN CA . 31246 1 168 . 1 . 1 33 33 GLN CB C 13 27.9 0 . 1 . . . . G 176 GLN CB . 31246 1 169 . 1 . 1 33 33 GLN CG C 13 33.5 0 . 1 . . . . G 176 GLN CG . 31246 1 170 . 1 . 1 33 33 GLN CD C 13 176.1 0 . 1 . . . . G 176 GLN CD . 31246 1 171 . 1 . 1 33 33 GLN N N 15 126.4 0 . 1 . . . . G 176 GLN N . 31246 1 172 . 1 . 1 34 34 ALA C C 13 176.3 0 . 1 . . . . G 177 ALA C . 31246 1 173 . 1 . 1 34 34 ALA CA C 13 51.5 0 . 1 . . . . G 177 ALA CA . 31246 1 174 . 1 . 1 34 34 ALA CB C 13 21.4 0 . 1 . . . . G 177 ALA CB . 31246 1 175 . 1 . 1 34 34 ALA N N 15 126.8 0 . 1 . . . . G 177 ALA N . 31246 1 176 . 1 . 1 35 35 SER C C 13 175.0 0 . 1 . . . . G 178 SER C . 31246 1 177 . 1 . 1 35 35 SER CA C 13 57.7 0 . 1 . . . . G 178 SER CA . 31246 1 178 . 1 . 1 35 35 SER CB C 13 65.1 0 . 1 . . . . G 178 SER CB . 31246 1 179 . 1 . 1 35 35 SER N N 15 117.8 0 . 1 . . . . G 178 SER N . 31246 1 180 . 1 . 1 36 36 GLN C C 13 178.1 0 . 1 . . . . G 179 GLN C . 31246 1 181 . 1 . 1 36 36 GLN CA C 13 58.9 0 . 1 . . . . G 179 GLN CA . 31246 1 182 . 1 . 1 36 36 GLN CB C 13 28.7 0 . 1 . . . . G 179 GLN CB . 31246 1 183 . 1 . 1 36 36 GLN CG C 13 33.9 0 . 1 . . . . G 179 GLN CG . 31246 1 184 . 1 . 1 36 36 GLN N N 15 121.5 0 . 1 . . . . G 179 GLN N . 31246 1 185 . 1 . 1 37 37 GLU CA C 13 59.0 0 . 1 . . . . G 180 GLU CA . 31246 1 186 . 1 . 1 37 37 GLU CB C 13 30.0 0 . 1 . . . . G 180 GLU CB . 31246 1 187 . 1 . 1 37 37 GLU CG C 13 36.5 0 . 1 . . . . G 180 GLU CG . 31246 1 188 . 1 . 1 37 37 GLU CD C 13 183.5 0 . 1 . . . . G 180 GLU CD . 31246 1 189 . 1 . 1 39 39 LYS C C 13 179.6 0 . 1 . . . . G 182 LYS C . 31246 1 190 . 1 . 1 39 39 LYS CA C 13 61.1 0 . 1 . . . . G 182 LYS CA . 31246 1 191 . 1 . 1 39 39 LYS CB C 13 30.4 0 . 1 . . . . G 182 LYS CB . 31246 1 192 . 1 . 1 39 39 LYS CG C 13 25.0 0 . 1 . . . . G 182 LYS CG . 31246 1 193 . 1 . 1 39 39 LYS CD C 13 28.5 0 . 1 . . . . G 182 LYS CD . 31246 1 194 . 1 . 1 39 39 LYS CE C 13 43.5 0 . 1 . . . . G 182 LYS CE . 31246 1 195 . 1 . 1 39 39 LYS N N 15 122.1 0 . 1 . . . . G 182 LYS N . 31246 1 196 . 1 . 1 40 40 ASN C C 13 176.8 0 . 1 . . . . G 183 ASN C . 31246 1 197 . 1 . 1 40 40 ASN CA C 13 55.9 0 . 1 . . . . G 183 ASN CA . 31246 1 198 . 1 . 1 40 40 ASN CB C 13 37.0 0 . 1 . . . . G 183 ASN CB . 31246 1 199 . 1 . 1 40 40 ASN CG C 13 176.1 0 . 1 . . . . G 183 ASN CG . 31246 1 200 . 1 . 1 40 40 ASN N N 15 120.8 0 . 1 . . . . G 183 ASN N . 31246 1 201 . 1 . 1 41 41 TRP C C 13 179.9 0 . 1 . . . . G 184 TRP C . 31246 1 202 . 1 . 1 41 41 TRP CA C 13 61.0 0 . 1 . . . . G 184 TRP CA . 31246 1 203 . 1 . 1 41 41 TRP CB C 13 28.5 0 . 1 . . . . G 184 TRP CB . 31246 1 204 . 1 . 1 41 41 TRP CG C 13 110.7 0 . 1 . . . . G 184 TRP CG . 31246 1 205 . 1 . 1 41 41 TRP CD1 C 13 126.3 0 . 1 . . . . G 184 TRP CD1 . 31246 1 206 . 1 . 1 41 41 TRP CD2 C 13 130.5 0 . 1 . . . . G 184 TRP CD2 . 31246 1 207 . 1 . 1 41 41 TRP CE2 C 13 138.5 0 . 1 . . . . G 184 TRP CE2 . 31246 1 208 . 1 . 1 41 41 TRP CE3 C 13 121.5 0 . 1 . . . . G 184 TRP CE3 . 31246 1 209 . 1 . 1 41 41 TRP CZ2 C 13 114.8 0 . 1 . . . . G 184 TRP CZ2 . 31246 1 210 . 1 . 1 41 41 TRP CZ3 C 13 119.6 0 . 1 . . . . G 184 TRP CZ3 . 31246 1 211 . 1 . 1 41 41 TRP CH2 C 13 123.9 0 . 1 . . . . G 184 TRP CH2 . 31246 1 212 . 1 . 1 41 41 TRP N N 15 123.2 0 . 1 . . . . G 184 TRP N . 31246 1 213 . 1 . 1 42 42 MET C C 13 178.5 0 . 1 . . . . G 185 MET C . 31246 1 214 . 1 . 1 42 42 MET CA C 13 60.5 0 . 1 . . . . G 185 MET CA . 31246 1 215 . 1 . 1 42 42 MET CB C 13 34.8 0 . 1 . . . . G 185 MET CB . 31246 1 216 . 1 . 1 42 42 MET CG C 13 30.5 0 . 1 . . . . G 185 MET CG . 31246 1 217 . 1 . 1 42 42 MET CE C 13 19.6 0 . 1 . . . . G 185 MET CE . 31246 1 218 . 1 . 1 42 42 MET N N 15 121.8 0 . 1 . . . . G 185 MET N . 31246 1 219 . 1 . 1 43 43 THR C C 13 175.9 0 . 1 . . . . G 186 THR C . 31246 1 220 . 1 . 1 43 43 THR CA C 13 67.6 0 . 1 . . . . G 186 THR CA . 31246 1 221 . 1 . 1 43 43 THR CB C 13 68.5 0 . 1 . . . . G 186 THR CB . 31246 1 222 . 1 . 1 43 43 THR CG2 C 13 21.9 0 . 1 . . . . G 186 THR CG2 . 31246 1 223 . 1 . 1 43 43 THR N N 15 116.9 0 . 1 . . . . G 186 THR N . 31246 1 224 . 1 . 1 44 44 GLU C C 13 177.4 0 . 1 . . . . G 187 GLU C . 31246 1 225 . 1 . 1 44 44 GLU CA C 13 59.1 0 . 1 . . . . G 187 GLU CA . 31246 1 226 . 1 . 1 44 44 GLU CB C 13 30.0 0 . 1 . . . . G 187 GLU CB . 31246 1 227 . 1 . 1 44 44 GLU CG C 13 37.2 0 . 1 . . . . G 187 GLU CG . 31246 1 228 . 1 . 1 44 44 GLU CD C 13 183.1 0 . 1 . . . . G 187 GLU CD . 31246 1 229 . 1 . 1 44 44 GLU N N 15 118.1 0 . 1 . . . . G 187 GLU N . 31246 1 230 . 1 . 1 45 45 THR C C 13 175.9 0 . 1 . . . . G 188 THR C . 31246 1 231 . 1 . 1 45 45 THR CA C 13 64.3 0 . 1 . . . . G 188 THR CA . 31246 1 232 . 1 . 1 45 45 THR CB C 13 70.0 0 . 1 . . . . G 188 THR CB . 31246 1 233 . 1 . 1 45 45 THR CG2 C 13 22.0 0 . 1 . . . . G 188 THR CG2 . 31246 1 234 . 1 . 1 45 45 THR N N 15 111.5 0 . 1 . . . . G 188 THR N . 31246 1 235 . 1 . 1 46 46 LEU C C 13 177.5 0 . 1 . . . . G 189 LEU C . 31246 1 236 . 1 . 1 46 46 LEU CA C 13 57.0 0 . 1 . . . . G 189 LEU CA . 31246 1 237 . 1 . 1 46 46 LEU CB C 13 43.0 0 . 1 . . . . G 189 LEU CB . 31246 1 238 . 1 . 1 46 46 LEU CG C 13 26.9 0 . 1 . . . . G 189 LEU CG . 31246 1 239 . 1 . 1 46 46 LEU CD1 C 13 22.0 0 . 1 . . . . G 189 LEU CD1 . 31246 1 240 . 1 . 1 46 46 LEU N N 15 120.2 0 . 1 . . . . G 189 LEU N . 31246 1 241 . 1 . 1 47 47 LEU C C 13 180.6 0 . 1 . . . . G 190 LEU C . 31246 1 242 . 1 . 1 47 47 LEU CA C 13 59.4 0 . 1 . . . . G 190 LEU CA . 31246 1 243 . 1 . 1 47 47 LEU CB C 13 41.2 0 . 1 . . . . G 190 LEU CB . 31246 1 244 . 1 . 1 47 47 LEU CG C 13 26.8 0 . 1 . . . . G 190 LEU CG . 31246 1 245 . 1 . 1 47 47 LEU CD1 C 13 24.2 0 . 1 . . . . G 190 LEU CD1 . 31246 1 246 . 1 . 1 47 47 LEU N N 15 118.7 0 . 1 . . . . G 190 LEU N . 31246 1 247 . 1 . 1 48 48 VAL C C 13 177.6 0 . 1 . . . . G 191 VAL C . 31246 1 248 . 1 . 1 48 48 VAL CA C 13 66.1 0 . 1 . . . . G 191 VAL CA . 31246 1 249 . 1 . 1 48 48 VAL CB C 13 31.5 0 . 1 . . . . G 191 VAL CB . 31246 1 250 . 1 . 1 48 48 VAL CG1 C 13 23.0 0 . 1 . . . . G 191 VAL CG1 . 31246 1 251 . 1 . 1 48 48 VAL CG2 C 13 21.4 0 . 1 . . . . G 191 VAL CG2 . 31246 1 252 . 1 . 1 48 48 VAL N N 15 117.2 0 . 1 . . . . G 191 VAL N . 31246 1 253 . 1 . 1 49 49 GLN C C 13 177.5 0 . 1 . . . . G 192 GLN C . 31246 1 254 . 1 . 1 49 49 GLN CA C 13 59.6 0 . 1 . . . . G 192 GLN CA . 31246 1 255 . 1 . 1 49 49 GLN CB C 13 30.1 0 . 1 . . . . G 192 GLN CB . 31246 1 256 . 1 . 1 49 49 GLN CG C 13 33.1 0 . 1 . . . . G 192 GLN CG . 31246 1 257 . 1 . 1 49 49 GLN CD C 13 179.8 0 . 1 . . . . G 192 GLN CD . 31246 1 258 . 1 . 1 49 49 GLN N N 15 117.4 0 . 1 . . . . G 192 GLN N . 31246 1 259 . 1 . 1 50 50 ASN C C 13 176.0 0 . 1 . . . . G 193 ASN C . 31246 1 260 . 1 . 1 50 50 ASN CA C 13 53.3 0 . 1 . . . . G 193 ASN CA . 31246 1 261 . 1 . 1 50 50 ASN CB C 13 38.1 0 . 1 . . . . G 193 ASN CB . 31246 1 262 . 1 . 1 50 50 ASN CG C 13 177.9 0 . 1 . . . . G 193 ASN CG . 31246 1 263 . 1 . 1 50 50 ASN N N 15 113.9 0 . 1 . . . . G 193 ASN N . 31246 1 264 . 1 . 1 51 51 ALA C C 13 175.8 0 . 1 . . . . G 194 ALA C . 31246 1 265 . 1 . 1 51 51 ALA CA C 13 52.0 0 . 1 . . . . G 194 ALA CA . 31246 1 266 . 1 . 1 51 51 ALA CB C 13 19.0 0 . 1 . . . . G 194 ALA CB . 31246 1 267 . 1 . 1 51 51 ALA N N 15 125.3 0 . 1 . . . . G 194 ALA N . 31246 1 268 . 1 . 1 52 52 ASN C C 13 173.9 0 . 1 . . . . G 195 ASN C . 31246 1 269 . 1 . 1 52 52 ASN CA C 13 52.0 0 . 1 . . . . G 195 ASN CA . 31246 1 270 . 1 . 1 52 52 ASN CB C 13 35.4 0 . 1 . . . . G 195 ASN CB . 31246 1 271 . 1 . 1 52 52 ASN CG C 13 174.9 0 . 1 . . . . G 195 ASN CG . 31246 1 272 . 1 . 1 52 52 ASN N N 15 118.0 0 . 1 . . . . G 195 ASN N . 31246 1 273 . 1 . 1 53 53 PRO C C 13 178.4 0 . 1 . . . . G 196 PRO C . 31246 1 274 . 1 . 1 53 53 PRO CA C 13 66.6 0 . 1 . . . . G 196 PRO CA . 31246 1 275 . 1 . 1 53 53 PRO CB C 13 32.0 0 . 1 . . . . G 196 PRO CB . 31246 1 276 . 1 . 1 53 53 PRO CG C 13 28.5 0 . 1 . . . . G 196 PRO CG . 31246 1 277 . 1 . 1 53 53 PRO CD C 13 49.5 0 . 1 . . . . G 196 PRO CD . 31246 1 278 . 1 . 1 53 53 PRO N N 15 131.6 0 . 1 . . . . G 196 PRO N . 31246 1 279 . 1 . 1 54 54 ASP C C 13 179.1 0 . 1 . . . . G 197 ASP C . 31246 1 280 . 1 . 1 54 54 ASP CA C 13 57.5 0 . 1 . . . . G 197 ASP CA . 31246 1 281 . 1 . 1 54 54 ASP CB C 13 42.6 0 . 1 . . . . G 197 ASP CB . 31246 1 282 . 1 . 1 54 54 ASP N N 15 115.6 0 . 1 . . . . G 197 ASP N . 31246 1 283 . 1 . 1 55 55 CYS HB3 H 1 3.3 0 . 1 . . . . G 198 CYS HB3 . 31246 1 284 . 1 . 1 55 55 CYS C C 13 176.6 0 . 1 . . . . G 198 CYS C . 31246 1 285 . 1 . 1 55 55 CYS CA C 13 63.3 0 . 1 . . . . G 198 CYS CA . 31246 1 286 . 1 . 1 55 55 CYS CB C 13 28.3 0 . 1 . . . . G 198 CYS CB . 31246 1 287 . 1 . 1 55 55 CYS N N 15 115.4 0 . 1 . . . . G 198 CYS N . 31246 1 288 . 1 . 1 56 56 LYS C C 13 178.3 0 . 1 . . . . G 199 LYS C . 31246 1 289 . 1 . 1 56 56 LYS CA C 13 61.9 0 . 1 . . . . G 199 LYS CA . 31246 1 290 . 1 . 1 56 56 LYS CB C 13 32.3 0 . 1 . . . . G 199 LYS CB . 31246 1 291 . 1 . 1 56 56 LYS CG C 13 26.1 0 . 1 . . . . G 199 LYS CG . 31246 1 292 . 1 . 1 56 56 LYS CD C 13 29.7 0 . 1 . . . . G 199 LYS CD . 31246 1 293 . 1 . 1 56 56 LYS CE C 13 42.3 0 . 1 . . . . G 199 LYS CE . 31246 1 294 . 1 . 1 56 56 LYS N N 15 122.3 0 . 1 . . . . G 199 LYS N . 31246 1 295 . 1 . 1 57 57 THR C C 13 176.7 0 . 1 . . . . G 200 THR C . 31246 1 296 . 1 . 1 57 57 THR CA C 13 66.5 0 . 1 . . . . G 200 THR CA . 31246 1 297 . 1 . 1 57 57 THR CB C 13 69.4 0 . 1 . . . . G 200 THR CB . 31246 1 298 . 1 . 1 57 57 THR CG2 C 13 21.7 0 . 1 . . . . G 200 THR CG2 . 31246 1 299 . 1 . 1 57 57 THR N N 15 113.0 0 . 1 . . . . G 200 THR N . 31246 1 300 . 1 . 1 58 58 ILE C C 13 178.8 0 . 1 . . . . G 201 ILE C . 31246 1 301 . 1 . 1 58 58 ILE CA C 13 64.9 0 . 1 . . . . G 201 ILE CA . 31246 1 302 . 1 . 1 58 58 ILE CB C 13 38.8 0 . 1 . . . . G 201 ILE CB . 31246 1 303 . 1 . 1 58 58 ILE CG1 C 13 29.4 0 . 1 . . . . G 201 ILE CG1 . 31246 1 304 . 1 . 1 58 58 ILE CG2 C 13 18.5 0 . 1 . . . . G 201 ILE CG2 . 31246 1 305 . 1 . 1 58 58 ILE CD1 C 13 14.5 0 . 1 . . . . G 201 ILE CD1 . 31246 1 306 . 1 . 1 58 58 ILE N N 15 122.8 0 . 1 . . . . G 201 ILE N . 31246 1 307 . 1 . 1 59 59 LEU C C 13 180.8 0 . 1 . . . . G 202 LEU C . 31246 1 308 . 1 . 1 59 59 LEU CA C 13 57.7 0 . 1 . . . . G 202 LEU CA . 31246 1 309 . 1 . 1 59 59 LEU CB C 13 42.3 0 . 1 . . . . G 202 LEU CB . 31246 1 310 . 1 . 1 59 59 LEU CG C 13 26.0 0 . 1 . . . . G 202 LEU CG . 31246 1 311 . 1 . 1 59 59 LEU CD1 C 13 22.5 0 . 1 . . . . G 202 LEU CD1 . 31246 1 312 . 1 . 1 59 59 LEU N N 15 119.7 0 . 1 . . . . G 202 LEU N . 31246 1 313 . 1 . 1 60 60 LYS C C 13 178.8 0 . 1 . . . . G 203 LYS C . 31246 1 314 . 1 . 1 60 60 LYS CA C 13 59.1 0 . 1 . . . . G 203 LYS CA . 31246 1 315 . 1 . 1 60 60 LYS CB C 13 31.7 0 . 1 . . . . G 203 LYS CB . 31246 1 316 . 1 . 1 60 60 LYS CG C 13 25.1 0 . 1 . . . . G 203 LYS CG . 31246 1 317 . 1 . 1 60 60 LYS CD C 13 29.2 0 . 1 . . . . G 203 LYS CD . 31246 1 318 . 1 . 1 60 60 LYS CE C 13 42.1 0 . 1 . . . . G 203 LYS CE . 31246 1 319 . 1 . 1 60 60 LYS N N 15 119.4 0 . 1 . . . . G 203 LYS N . 31246 1 320 . 1 . 1 61 61 ALA C C 13 178.9 0 . 1 . . . . G 204 ALA C . 31246 1 321 . 1 . 1 61 61 ALA CA C 13 53.7 0 . 1 . . . . G 204 ALA CA . 31246 1 322 . 1 . 1 61 61 ALA CB C 13 18.4 0 . 1 . . . . G 204 ALA CB . 31246 1 323 . 1 . 1 61 61 ALA N N 15 120.2 0 . 1 . . . . G 204 ALA N . 31246 1 324 . 1 . 1 62 62 LEU C C 13 178.9 0 . 1 . . . . G 205 LEU C . 31246 1 325 . 1 . 1 62 62 LEU CA C 13 56.4 0 . 1 . . . . G 205 LEU CA . 31246 1 326 . 1 . 1 62 62 LEU CB C 13 42.7 0 . 1 . . . . G 205 LEU CB . 31246 1 327 . 1 . 1 62 62 LEU CG C 13 26.2 0 . 1 . . . . G 205 LEU CG . 31246 1 328 . 1 . 1 62 62 LEU CD1 C 13 23.3 0 . 1 . . . . G 205 LEU CD1 . 31246 1 329 . 1 . 1 62 62 LEU N N 15 118.3 0 . 1 . . . . G 205 LEU N . 31246 1 330 . 1 . 1 63 63 GLY C C 13 172.4 0 . 1 . . . . G 206 GLY C . 31246 1 331 . 1 . 1 63 63 GLY CA C 13 44.8 0 . 1 . . . . G 206 GLY CA . 31246 1 332 . 1 . 1 63 63 GLY N N 15 104.9 0 . 1 . . . . G 206 GLY N . 31246 1 333 . 1 . 1 64 64 PRO C C 13 178.4 0 . 1 . . . . G 207 PRO C . 31246 1 334 . 1 . 1 64 64 PRO CA C 13 64.5 0 . 1 . . . . G 207 PRO CA . 31246 1 335 . 1 . 1 64 64 PRO CB C 13 31.7 0 . 1 . . . . G 207 PRO CB . 31246 1 336 . 1 . 1 64 64 PRO CG C 13 26.9 0 . 1 . . . . G 207 PRO CG . 31246 1 337 . 1 . 1 64 64 PRO CD C 13 50.1 0 . 1 . . . . G 207 PRO CD . 31246 1 338 . 1 . 1 64 64 PRO N N 15 133.0 0 . 1 . . . . G 207 PRO N . 31246 1 339 . 1 . 1 65 65 GLY C C 13 175.0 0 . 1 . . . . G 208 GLY C . 31246 1 340 . 1 . 1 65 65 GLY CA C 13 45.4 0 . 1 . . . . G 208 GLY CA . 31246 1 341 . 1 . 1 65 65 GLY N N 15 108.7 0 . 1 . . . . G 208 GLY N . 31246 1 342 . 1 . 1 66 66 ALA C C 13 178.2 0 . 1 . . . . G 209 ALA C . 31246 1 343 . 1 . 1 66 66 ALA CA C 13 52.6 0 . 1 . . . . G 209 ALA CA . 31246 1 344 . 1 . 1 66 66 ALA CB C 13 20.4 0 . 1 . . . . G 209 ALA CB . 31246 1 345 . 1 . 1 66 66 ALA N N 15 123.5 0 . 1 . . . . G 209 ALA N . 31246 1 346 . 1 . 1 67 67 THR C C 13 175.6 0 . 1 . . . . G 210 THR C . 31246 1 347 . 1 . 1 67 67 THR CA C 13 60.6 0 . 1 . . . . G 210 THR CA . 31246 1 348 . 1 . 1 67 67 THR CB C 13 71.5 0 . 1 . . . . G 210 THR CB . 31246 1 349 . 1 . 1 67 67 THR CG2 C 13 22.3 0 . 1 . . . . G 210 THR CG2 . 31246 1 350 . 1 . 1 67 67 THR N N 15 114.0 0 . 1 . . . . G 210 THR N . 31246 1 351 . 1 . 1 68 68 LEU C C 13 179.5 0 . 1 . . . . G 211 LEU C . 31246 1 352 . 1 . 1 68 68 LEU CA C 13 58.3 0 . 1 . . . . G 211 LEU CA . 31246 1 353 . 1 . 1 68 68 LEU CB C 13 41.0 0 . 1 . . . . G 211 LEU CB . 31246 1 354 . 1 . 1 68 68 LEU CG C 13 27.3 0 . 1 . . . . G 211 LEU CG . 31246 1 355 . 1 . 1 68 68 LEU CD1 C 13 25.4 0 . 1 . . . . G 211 LEU CD1 . 31246 1 356 . 1 . 1 68 68 LEU CD2 C 13 23.0 0 . 1 . . . . G 211 LEU CD2 . 31246 1 357 . 1 . 1 68 68 LEU N N 15 123.2 0 . 1 . . . . G 211 LEU N . 31246 1 358 . 1 . 1 69 69 GLU C C 13 179.6 0 . 1 . . . . G 212 GLU C . 31246 1 359 . 1 . 1 69 69 GLU CA C 13 60.7 0 . 1 . . . . G 212 GLU CA . 31246 1 360 . 1 . 1 69 69 GLU CB C 13 28.4 0 . 1 . . . . G 212 GLU CB . 31246 1 361 . 1 . 1 69 69 GLU CG C 13 37.5 0 . 1 . . . . G 212 GLU CG . 31246 1 362 . 1 . 1 69 69 GLU CD C 13 184.0 0 . 1 . . . . G 212 GLU CD . 31246 1 363 . 1 . 1 69 69 GLU N N 15 118.4 0 . 1 . . . . G 212 GLU N . 31246 1 364 . 1 . 1 70 70 GLU C C 13 180.9 0 . 1 . . . . G 213 GLU C . 31246 1 365 . 1 . 1 70 70 GLU CA C 13 59.4 0 . 1 . . . . G 213 GLU CA . 31246 1 366 . 1 . 1 70 70 GLU CB C 13 29.8 0 . 1 . . . . G 213 GLU CB . 31246 1 367 . 1 . 1 70 70 GLU CG C 13 37.5 0 . 1 . . . . G 213 GLU CG . 31246 1 368 . 1 . 1 70 70 GLU CD C 13 184.2 0 . 1 . . . . G 213 GLU CD . 31246 1 369 . 1 . 1 70 70 GLU N N 15 120.5 0 . 1 . . . . G 213 GLU N . 31246 1 370 . 1 . 1 71 71 MET C C 13 177.6 0 . 1 . . . . G 214 MET C . 31246 1 371 . 1 . 1 71 71 MET CA C 13 60.4 0 . 1 . . . . G 214 MET CA . 31246 1 372 . 1 . 1 71 71 MET CB C 13 33.1 0 . 1 . . . . G 214 MET CB . 31246 1 373 . 1 . 1 71 71 MET CG C 13 31.4 0 . 1 . . . . G 214 MET CG . 31246 1 374 . 1 . 1 71 71 MET N N 15 120.8 0 . 1 . . . . G 214 MET N . 31246 1 375 . 1 . 1 72 72 MET C C 13 180.6 0 . 1 . . . . G 215 MET C . 31246 1 376 . 1 . 1 72 72 MET CA C 13 59.6 0 . 1 . . . . G 215 MET CA . 31246 1 377 . 1 . 1 72 72 MET CB C 13 34.2 0 . 1 . . . . G 215 MET CB . 31246 1 378 . 1 . 1 72 72 MET CG C 13 29.9 0 . 1 . . . . G 215 MET CG . 31246 1 379 . 1 . 1 72 72 MET N N 15 117.3 0 . 1 . . . . G 215 MET N . 31246 1 380 . 1 . 1 73 73 THR C C 13 177.2 0 . 1 . . . . G 216 THR C . 31246 1 381 . 1 . 1 73 73 THR CA C 13 67.3 0 . 1 . . . . G 216 THR CA . 31246 1 382 . 1 . 1 73 73 THR CB C 13 69.1 0 . 1 . . . . G 216 THR CB . 31246 1 383 . 1 . 1 73 73 THR CG2 C 13 22.0 0 . 1 . . . . G 216 THR CG2 . 31246 1 384 . 1 . 1 73 73 THR N N 15 118.2 0 . 1 . . . . G 216 THR N . 31246 1 385 . 1 . 1 74 74 ALA C C 13 180.6 0 . 1 . . . . G 217 ALA C . 31246 1 386 . 1 . 1 74 74 ALA CA C 13 55.2 0 . 1 . . . . G 217 ALA CA . 31246 1 387 . 1 . 1 74 74 ALA CB C 13 19.3 0 . 1 . . . . G 217 ALA CB . 31246 1 388 . 1 . 1 74 74 ALA N N 15 122.9 0 . 1 . . . . G 217 ALA N . 31246 1 389 . 1 . 1 75 75 CYS C C 13 176.2 0 . 1 . . . . G 218 CYS C . 31246 1 390 . 1 . 1 75 75 CYS CA C 13 59.9 0 . 1 . . . . G 218 CYS CA . 31246 1 391 . 1 . 1 75 75 CYS CB C 13 28.8 0 . 1 . . . . G 218 CYS CB . 31246 1 392 . 1 . 1 75 75 CYS N N 15 111.3 0 . 1 . . . . G 218 CYS N . 31246 1 393 . 1 . 1 76 76 GLN C C 13 173.9 0 . 1 . . . . G 219 GLN C . 31246 1 394 . 1 . 1 76 76 GLN CA C 13 59.7 0 . 1 . . . . G 219 GLN CA . 31246 1 395 . 1 . 1 76 76 GLN CB C 13 29.8 0 . 1 . . . . G 219 GLN CB . 31246 1 396 . 1 . 1 76 76 GLN CG C 13 34.1 0 . 1 . . . . G 219 GLN CG . 31246 1 397 . 1 . 1 76 76 GLN CD C 13 176.4 0 . 1 . . . . G 219 GLN CD . 31246 1 398 . 1 . 1 76 76 GLN N N 15 126.0 0 . 1 . . . . G 219 GLN N . 31246 1 399 . 1 . 1 77 77 GLY C C 13 176.7 0 . 1 . . . . G 220 GLY C . 31246 1 400 . 1 . 1 77 77 GLY CA C 13 44.0 0 . 1 . . . . G 220 GLY CA . 31246 1 401 . 1 . 1 77 77 GLY N N 15 98.4 0 . 1 . . . . G 220 GLY N . 31246 1 402 . 1 . 1 78 78 VAL C C 13 177.5 0 . 1 . . . . G 221 VAL C . 31246 1 403 . 1 . 1 78 78 VAL CA C 13 64.9 0 . 1 . . . . G 221 VAL CA . 31246 1 404 . 1 . 1 78 78 VAL CB C 13 30.4 0 . 1 . . . . G 221 VAL CB . 31246 1 405 . 1 . 1 78 78 VAL CG1 C 13 23.1 0 . 1 . . . . G 221 VAL CG1 . 31246 1 406 . 1 . 1 78 78 VAL CG2 C 13 21.8 0 . 1 . . . . G 221 VAL CG2 . 31246 1 407 . 1 . 1 78 78 VAL N N 15 123.3 0 . 1 . . . . G 221 VAL N . 31246 1 408 . 1 . 1 79 79 GLY C C 13 174.6 0 . 1 . . . . G 222 GLY C . 31246 1 409 . 1 . 1 79 79 GLY CA C 13 45.6 0 . 1 . . . . G 222 GLY CA . 31246 1 410 . 1 . 1 79 79 GLY N N 15 119.2 0 . 1 . . . . G 222 GLY N . 31246 1 411 . 1 . 1 80 80 GLY C C 13 171.5 0 . 1 . . . . G 223 GLY C . 31246 1 412 . 1 . 1 80 80 GLY CA C 13 44.8 0 . 1 . . . . G 223 GLY CA . 31246 1 413 . 1 . 1 80 80 GLY N N 15 109.0 0 . 1 . . . . G 223 GLY N . 31246 1 414 . 1 . 1 81 81 PRO HG2 H 1 2.0 0 . 1 . . . . G 224 PRO HG2 . 31246 1 415 . 1 . 1 81 81 PRO HD2 H 1 3.9 0 . 1 . . . . G 224 PRO HD2 . 31246 1 416 . 1 . 1 81 81 PRO C C 13 179.6 0 . 1 . . . . G 224 PRO C . 31246 1 417 . 1 . 1 81 81 PRO CA C 13 66.5 0 . 1 . . . . G 224 PRO CA . 31246 1 418 . 1 . 1 81 81 PRO CB C 13 32.2 0 . 1 . . . . G 224 PRO CB . 31246 1 419 . 1 . 1 81 81 PRO CG C 13 28.4 0 . 1 . . . . G 224 PRO CG . 31246 1 420 . 1 . 1 81 81 PRO CD C 13 49.6 0 . 1 . . . . G 224 PRO CD . 31246 1 421 . 1 . 1 81 81 PRO N N 15 132.7 0 . 1 . . . . G 224 PRO N . 31246 1 422 . 1 . 1 82 82 GLY C C 13 176.0 0 . 1 . . . . G 225 GLY C . 31246 1 423 . 1 . 1 82 82 GLY CA C 13 47.4 0 . 1 . . . . G 225 GLY CA . 31246 1 424 . 1 . 1 82 82 GLY N N 15 109.6 0 . 1 . . . . G 225 GLY N . 31246 1 425 . 1 . 1 83 83 HIS HB3 H 1 3.0 0 . 1 . . . . G 226 HIS HB3 . 31246 1 426 . 1 . 1 83 83 HIS HE2 H 1 7.5 0 . 1 . . . . G 226 HIS HE2 . 31246 1 427 . 1 . 1 83 83 HIS C C 13 176.9 0 . 1 . . . . G 226 HIS C . 31246 1 428 . 1 . 1 83 83 HIS CA C 13 61.2 0 . 1 . . . . G 226 HIS CA . 31246 1 429 . 1 . 1 83 83 HIS CB C 13 32.4 0 . 1 . . . . G 226 HIS CB . 31246 1 430 . 1 . 1 83 83 HIS CG C 13 138.4 0 . 1 . . . . G 226 HIS CG . 31246 1 431 . 1 . 1 83 83 HIS CD2 C 13 118.2 0 . 1 . . . . G 226 HIS CD2 . 31246 1 432 . 1 . 1 83 83 HIS CE1 C 13 137.0 0 . 1 . . . . G 226 HIS CE1 . 31246 1 433 . 1 . 1 83 83 HIS N N 15 125.9 0 . 1 . . . . G 226 HIS N . 31246 1 434 . 1 . 1 84 84 LYS HD3 H 1 1.3 0 . 1 . . . . G 227 LYS HD3 . 31246 1 435 . 1 . 1 84 84 LYS HZ1 H 1 8.6 0 . 1 . . . . G 227 LYS HZ1 . 31246 1 436 . 1 . 1 84 84 LYS HZ2 H 1 8.6 0 . 1 . . . . G 227 LYS HZ1 . 31246 1 437 . 1 . 1 84 84 LYS HZ3 H 1 8.6 0 . 1 . . . . G 227 LYS HZ1 . 31246 1 438 . 1 . 1 84 84 LYS C C 13 179.3 0 . 1 . . . . G 227 LYS C . 31246 1 439 . 1 . 1 84 84 LYS CA C 13 60.5 0 . 1 . . . . G 227 LYS CA . 31246 1 440 . 1 . 1 84 84 LYS CB C 13 32.7 0 . 1 . . . . G 227 LYS CB . 31246 1 441 . 1 . 1 84 84 LYS CG C 13 25.3 0 . 1 . . . . G 227 LYS CG . 31246 1 442 . 1 . 1 84 84 LYS CD C 13 29.0 0 . 1 . . . . G 227 LYS CD . 31246 1 443 . 1 . 1 84 84 LYS CE C 13 43.5 0 . 1 . . . . G 227 LYS CE . 31246 1 444 . 1 . 1 84 84 LYS N N 15 117.7 0 . 1 . . . . G 227 LYS N . 31246 1 445 . 1 . 1 85 85 ALA C C 13 178.2 0 . 1 . . . . G 228 ALA C . 31246 1 446 . 1 . 1 85 85 ALA CA C 13 54.8 0 . 1 . . . . G 228 ALA CA . 31246 1 447 . 1 . 1 85 85 ALA CB C 13 19.9 0 . 1 . . . . G 228 ALA CB . 31246 1 448 . 1 . 1 85 85 ALA N N 15 118.6 0 . 1 . . . . G 228 ALA N . 31246 1 449 . 1 . 1 86 86 ARG C C 13 179.8 0 . 1 . . . . G 229 ARG C . 31246 1 450 . 1 . 1 86 86 ARG CA C 13 60.0 0 . 1 . . . . G 229 ARG CA . 31246 1 451 . 1 . 1 86 86 ARG CB C 13 29.8 0 . 1 . . . . G 229 ARG CB . 31246 1 452 . 1 . 1 86 86 ARG CG C 13 27.4 0 . 1 . . . . G 229 ARG CG . 31246 1 453 . 1 . 1 86 86 ARG CD C 13 43.3 0 . 1 . . . . G 229 ARG CD . 31246 1 454 . 1 . 1 86 86 ARG CZ C 13 160.6 0 . 1 . . . . G 229 ARG CZ . 31246 1 455 . 1 . 1 86 86 ARG N N 15 118.0 0 . 1 . . . . G 229 ARG N . 31246 1 456 . 1 . 1 87 87 VAL C C 13 178.3 0 . 1 . . . . G 230 VAL C . 31246 1 457 . 1 . 1 87 87 VAL CA C 13 67.1 0 . 1 . . . . G 230 VAL CA . 31246 1 458 . 1 . 1 87 87 VAL CB C 13 30.8 0 . 1 . . . . G 230 VAL CB . 31246 1 459 . 1 . 1 87 87 VAL CG1 C 13 24.3 0 . 1 . . . . G 230 VAL CG1 . 31246 1 460 . 1 . 1 87 87 VAL CG2 C 13 22.0 0 . 1 . . . . G 230 VAL CG2 . 31246 1 461 . 1 . 1 87 87 VAL N N 15 124.2 0 . 1 . . . . G 230 VAL N . 31246 1 462 . 1 . 1 88 88 LEU C C 13 178.1 0 . 1 . . . . G 231 LEU C . 31246 1 463 . 1 . 1 88 88 LEU CA C 13 57.4 0 . 1 . . . . G 231 LEU CA . 31246 1 464 . 1 . 1 88 88 LEU CB C 13 42.9 0 . 1 . . . . G 231 LEU CB . 31246 1 465 . 1 . 1 88 88 LEU N N 15 122.3 0 . 1 . . . . G 231 LEU N . 31246 1 466 . 1 . 1 89 89 ALA C C 13 180.4 0 . 1 . . . . G 232 ALA C . 31246 1 467 . 1 . 1 89 89 ALA CA C 13 56.1 0 . 1 . . . . G 232 ALA CA . 31246 1 468 . 1 . 1 89 89 ALA CB C 13 18.9 0 . 1 . . . . G 232 ALA CB . 31246 1 469 . 1 . 1 89 89 ALA N N 15 122.6 0 . 1 . . . . G 232 ALA N . 31246 1 470 . 1 . 1 90 90 GLU C C 13 179.9 0 . 1 . . . . G 233 GLU C . 31246 1 471 . 1 . 1 90 90 GLU CA C 13 59.2 0 . 1 . . . . G 233 GLU CA . 31246 1 472 . 1 . 1 90 90 GLU CB C 13 29.3 0 . 1 . . . . G 233 GLU CB . 31246 1 473 . 1 . 1 90 90 GLU CG C 13 36.6 0 . 1 . . . . G 233 GLU CG . 31246 1 474 . 1 . 1 90 90 GLU CD C 13 183.4 0 . 1 . . . . G 233 GLU CD . 31246 1 475 . 1 . 1 90 90 GLU N N 15 117.9 0 . 1 . . . . G 233 GLU N . 31246 1 476 . 1 . 1 91 91 ALA C C 13 181.1 0 . 1 . . . . G 234 ALA C . 31246 1 477 . 1 . 1 91 91 ALA CA C 13 55.3 0 . 1 . . . . G 234 ALA CA . 31246 1 478 . 1 . 1 91 91 ALA CB C 13 18.9 0 . 1 . . . . G 234 ALA CB . 31246 1 479 . 1 . 1 91 91 ALA N N 15 122.6 0 . 1 . . . . G 234 ALA N . 31246 1 480 . 1 . 1 92 92 MET C C 13 178.8 0 . 1 . . . . G 235 MET C . 31246 1 481 . 1 . 1 92 92 MET CA C 13 56.2 0 . 1 . . . . G 235 MET CA . 31246 1 482 . 1 . 1 92 92 MET CB C 13 32.9 0 . 1 . . . . G 235 MET CB . 31246 1 483 . 1 . 1 92 92 MET CG C 13 31.2 0 . 1 . . . . G 235 MET CG . 31246 1 484 . 1 . 1 92 92 MET N N 15 115.7 0 . 1 . . . . G 235 MET N . 31246 1 485 . 1 . 1 93 93 SER C C 13 176.2 0 . 1 . . . . G 236 SER C . 31246 1 486 . 1 . 1 93 93 SER CA C 13 56.6 0 . 1 . . . . G 236 SER CA . 31246 1 487 . 1 . 1 93 93 SER CB C 13 64.1 0 . 1 . . . . G 236 SER CB . 31246 1 488 . 1 . 1 93 93 SER N N 15 115.8 0 . 1 . . . . G 236 SER N . 31246 1 489 . 1 . 1 94 94 GLN C C 13 179.6 0 . 1 . . . . G 237 GLN C . 31246 1 490 . 1 . 1 94 94 GLN CA C 13 59.9 0 . 1 . . . . G 237 GLN CA . 31246 1 491 . 1 . 1 94 94 GLN CB C 13 30.0 0 . 1 . . . . G 237 GLN CB . 31246 1 492 . 1 . 1 94 94 GLN N N 15 118.1 0 . 1 . . . . G 237 GLN N . 31246 1 493 . 1 . 1 95 95 VAL C C 13 179.8 0 . 1 . . . . G 238 VAL C . 31246 1 494 . 1 . 1 95 95 VAL CA C 13 65.7 0 . 1 . . . . G 238 VAL CA . 31246 1 495 . 1 . 1 95 95 VAL CB C 13 31.0 0 . 1 . . . . G 238 VAL CB . 31246 1 496 . 1 . 1 95 95 VAL CG1 C 13 21.5 0 . 1 . . . . G 238 VAL CG1 . 31246 1 497 . 1 . 1 95 95 VAL CG2 C 13 20.8 0 . 1 . . . . G 238 VAL CG2 . 31246 1 498 . 1 . 1 95 95 VAL N N 15 115.8 0 . 1 . . . . G 238 VAL N . 31246 1 499 . 1 . 1 96 96 THR C C 13 174.6 0 . 1 . . . . G 239 THR C . 31246 1 500 . 1 . 1 96 96 THR CA C 13 63.0 0 . 1 . . . . G 239 THR CA . 31246 1 501 . 1 . 1 96 96 THR CB C 13 69.8 0 . 1 . . . . G 239 THR CB . 31246 1 502 . 1 . 1 96 96 THR CG2 C 13 22.4 0 . 1 . . . . G 239 THR CG2 . 31246 1 503 . 1 . 1 96 96 THR N N 15 123.8 0 . 1 . . . . G 239 THR N . 31246 1 504 . 1 . 1 97 97 ASN C C 13 176.6 0 . 1 . . . . G 240 ASN C . 31246 1 505 . 1 . 1 97 97 ASN CA C 13 56.8 0 . 1 . . . . G 240 ASN CA . 31246 1 506 . 1 . 1 97 97 ASN CB C 13 37.7 0 . 1 . . . . G 240 ASN CB . 31246 1 507 . 1 . 1 97 97 ASN N N 15 115.7 0 . 1 . . . . G 240 ASN N . 31246 1 508 . 1 . 1 98 98 THR C C 13 174.6 0 . 1 . . . . G 241 THR C . 31246 1 509 . 1 . 1 98 98 THR CA C 13 62.1 0 . 1 . . . . G 241 THR CA . 31246 1 510 . 1 . 1 98 98 THR CB C 13 69.7 0 . 1 . . . . G 241 THR CB . 31246 1 511 . 1 . 1 98 98 THR N N 15 114.4 0 . 1 . . . . G 241 THR N . 31246 1 512 . 1 . 1 99 99 ALA C C 13 177.9 0 . 1 . . . . G 242 ALA C . 31246 1 513 . 1 . 1 99 99 ALA CA C 13 52.7 0 . 1 . . . . G 242 ALA CA . 31246 1 514 . 1 . 1 99 99 ALA CB C 13 19.7 0 . 1 . . . . G 242 ALA CB . 31246 1 515 . 1 . 1 99 99 ALA N N 15 118.4 0 . 1 . . . . G 242 ALA N . 31246 1 516 . 1 . 1 100 100 THR C C 13 177.5 0 . 1 . . . . G 243 THR C . 31246 1 517 . 1 . 1 100 100 THR CA C 13 63.5 0 . 1 . . . . G 243 THR CA . 31246 1 518 . 1 . 1 100 100 THR CB C 13 70.3 0 . 1 . . . . G 243 THR CB . 31246 1 519 . 1 . 1 100 100 THR CG2 C 13 21.9 0 . 1 . . . . G 243 THR CG2 . 31246 1 520 . 1 . 1 100 100 THR N N 15 114.6 0 . 1 . . . . G 243 THR N . 31246 1 stop_ save_