data_30930 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30930 _Entry.Title ; Immature HIV-1 CACTD-SP1 lattice with Inositol hexakisphosphate (IP6) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-25 _Entry.Accession_date 2021-06-25 _Entry.Last_release_date 2021-07-14 _Entry.Original_release_date 2021-07-14 _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 S. Sarkar S. . . . 30930 2 K. Zadrozny K. K. . . 30930 3 R. Zadorozhnyi R. . . . 30930 4 R. Russell R. W. . . 30930 5 C. Quinn C. M. . . 30930 6 A. Kleinpeter A. . . . 30930 7 S. Ablan S. . . . 30930 8 C. Xu C. . . . 30930 9 J. Perilla J. R. . . 30930 10 B. Ganser-Pornillos B. K. . . 30930 11 O. Pornillos O. . . . 30930 12 E. Freed E. O. . . 30930 13 A. Gronenborn A. M. . . 30930 14 T. Polenova T. . . . 30930 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HIV-1 capsid' . 30930 HIV-AIDS . 30930 'PROTEIN BINDING' . 30930 'maturation inhibitors' . 30930 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30930 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 417 30930 '15N chemical shifts' 102 30930 '1H chemical shifts' 227 30930 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-03-17 2021-06-25 update BMRB 'update entry citation' 30930 1 . . 2023-01-20 2021-06-25 original author 'original release' 30930 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7R7Q 'BMRB Entry Tracking System' 30930 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30930 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36871077 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis of HIV-1 maturation inhibitor binding and activity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD 0353 _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 1237 _Citation.Page_last 1237 _Citation.Year 2023 _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 Sucharita Sarkar S. . . . 30930 1 2 Kaneil Zadrozny K. K. . . 30930 1 3 Roman Zadorozhnyi R. . . . 30930 1 4 Ryan Russell R. W. . . 30930 1 5 Caitlin Quinn C. M. . . 30930 1 6 Alex Kleinpeter A. . . . 30930 1 7 Sherimay Ablan S. . . . 30930 1 8 Hamed Meshkin H. . . . 30930 1 9 Juan Perilla J. R. . . 30930 1 10 Eric Freed E. O. . . 30930 1 11 Barbie Ganser-Pornillos B. K. . . 30930 1 12 Owen Pornillos O. . . . 30930 1 13 Angela Gronenborn A. M. . . 30930 1 14 Tatyana Polenova T. . . . 30930 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30930 _Assembly.ID 1 _Assembly.Name 'Gag protein' _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 . . . . . . 30930 1 2 unit_2 1 $entity_1 B H yes . . . . . . 30930 1 3 unit_3 1 $entity_1 C I yes . . . . . . 30930 1 4 unit_4 1 $entity_1 D J yes . . . . . . 30930 1 5 unit_5 1 $entity_1 E K yes . . . . . . 30930 1 6 unit_6 1 $entity_1 F L yes . . . . . . 30930 1 7 unit_7 2 $entity_IHP G I no . . . . . . 30930 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30930 _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 . _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_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 . 30930 1 2 145 GLY . 30930 1 3 146 SER . 30930 1 4 147 PRO . 30930 1 5 148 THR . 30930 1 6 149 SER . 30930 1 7 150 ILE . 30930 1 8 151 LEU . 30930 1 9 152 ASP . 30930 1 10 153 ILE . 30930 1 11 154 ARG . 30930 1 12 155 GLN . 30930 1 13 156 GLY . 30930 1 14 157 PRO . 30930 1 15 158 LYS . 30930 1 16 159 GLU . 30930 1 17 160 PRO . 30930 1 18 161 PHE . 30930 1 19 162 ARG . 30930 1 20 163 ASP . 30930 1 21 164 TYR . 30930 1 22 165 VAL . 30930 1 23 166 ASP . 30930 1 24 167 ARG . 30930 1 25 168 PHE . 30930 1 26 169 TYR . 30930 1 27 170 LYS . 30930 1 28 171 THR . 30930 1 29 172 LEU . 30930 1 30 173 ARG . 30930 1 31 174 ALA . 30930 1 32 175 GLU . 30930 1 33 176 GLN . 30930 1 34 177 ALA . 30930 1 35 178 SER . 30930 1 36 179 GLN . 30930 1 37 180 GLU . 30930 1 38 181 VAL . 30930 1 39 182 LYS . 30930 1 40 183 ASN . 30930 1 41 184 TRP . 30930 1 42 185 MET . 30930 1 43 186 THR . 30930 1 44 187 GLU . 30930 1 45 188 THR . 30930 1 46 189 LEU . 30930 1 47 190 LEU . 30930 1 48 191 VAL . 30930 1 49 192 GLN . 30930 1 50 193 ASN . 30930 1 51 194 ALA . 30930 1 52 195 ASN . 30930 1 53 196 PRO . 30930 1 54 197 ASP . 30930 1 55 198 CYS . 30930 1 56 199 LYS . 30930 1 57 200 THR . 30930 1 58 201 ILE . 30930 1 59 202 LEU . 30930 1 60 203 LYS . 30930 1 61 204 ALA . 30930 1 62 205 LEU . 30930 1 63 206 GLY . 30930 1 64 207 PRO . 30930 1 65 208 GLY . 30930 1 66 209 ALA . 30930 1 67 210 THR . 30930 1 68 211 LEU . 30930 1 69 212 GLU . 30930 1 70 213 GLU . 30930 1 71 214 MET . 30930 1 72 215 MET . 30930 1 73 216 THR . 30930 1 74 217 ALA . 30930 1 75 218 CYS . 30930 1 76 219 GLN . 30930 1 77 220 GLY . 30930 1 78 221 VAL . 30930 1 79 222 GLY . 30930 1 80 223 GLY . 30930 1 81 224 PRO . 30930 1 82 225 GLY . 30930 1 83 226 HIS . 30930 1 84 227 LYS . 30930 1 85 228 ALA . 30930 1 86 229 ARG . 30930 1 87 230 VAL . 30930 1 88 231 LEU . 30930 1 89 232 ALA . 30930 1 90 233 GLU . 30930 1 91 234 ALA . 30930 1 92 235 MET . 30930 1 93 236 SER . 30930 1 94 237 GLN . 30930 1 95 238 VAL . 30930 1 96 239 THR . 30930 1 97 240 ASN . 30930 1 98 241 THR . 30930 1 99 242 ALA . 30930 1 100 243 THR . 30930 1 101 244 ILE . 30930 1 102 245 MET . 30930 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 30930 1 . GLY 2 2 30930 1 . SER 3 3 30930 1 . PRO 4 4 30930 1 . THR 5 5 30930 1 . SER 6 6 30930 1 . ILE 7 7 30930 1 . LEU 8 8 30930 1 . ASP 9 9 30930 1 . ILE 10 10 30930 1 . ARG 11 11 30930 1 . GLN 12 12 30930 1 . GLY 13 13 30930 1 . PRO 14 14 30930 1 . LYS 15 15 30930 1 . GLU 16 16 30930 1 . PRO 17 17 30930 1 . PHE 18 18 30930 1 . ARG 19 19 30930 1 . ASP 20 20 30930 1 . TYR 21 21 30930 1 . VAL 22 22 30930 1 . ASP 23 23 30930 1 . ARG 24 24 30930 1 . PHE 25 25 30930 1 . TYR 26 26 30930 1 . LYS 27 27 30930 1 . THR 28 28 30930 1 . LEU 29 29 30930 1 . ARG 30 30 30930 1 . ALA 31 31 30930 1 . GLU 32 32 30930 1 . GLN 33 33 30930 1 . ALA 34 34 30930 1 . SER 35 35 30930 1 . GLN 36 36 30930 1 . GLU 37 37 30930 1 . VAL 38 38 30930 1 . LYS 39 39 30930 1 . ASN 40 40 30930 1 . TRP 41 41 30930 1 . MET 42 42 30930 1 . THR 43 43 30930 1 . GLU 44 44 30930 1 . THR 45 45 30930 1 . LEU 46 46 30930 1 . LEU 47 47 30930 1 . VAL 48 48 30930 1 . GLN 49 49 30930 1 . ASN 50 50 30930 1 . ALA 51 51 30930 1 . ASN 52 52 30930 1 . PRO 53 53 30930 1 . ASP 54 54 30930 1 . CYS 55 55 30930 1 . LYS 56 56 30930 1 . THR 57 57 30930 1 . ILE 58 58 30930 1 . LEU 59 59 30930 1 . LYS 60 60 30930 1 . ALA 61 61 30930 1 . LEU 62 62 30930 1 . GLY 63 63 30930 1 . PRO 64 64 30930 1 . GLY 65 65 30930 1 . ALA 66 66 30930 1 . THR 67 67 30930 1 . LEU 68 68 30930 1 . GLU 69 69 30930 1 . GLU 70 70 30930 1 . MET 71 71 30930 1 . MET 72 72 30930 1 . THR 73 73 30930 1 . ALA 74 74 30930 1 . CYS 75 75 30930 1 . GLN 76 76 30930 1 . GLY 77 77 30930 1 . VAL 78 78 30930 1 . GLY 79 79 30930 1 . GLY 80 80 30930 1 . PRO 81 81 30930 1 . GLY 82 82 30930 1 . HIS 83 83 30930 1 . LYS 84 84 30930 1 . ALA 85 85 30930 1 . ARG 86 86 30930 1 . VAL 87 87 30930 1 . LEU 88 88 30930 1 . ALA 89 89 30930 1 . GLU 90 90 30930 1 . ALA 91 91 30930 1 . MET 92 92 30930 1 . SER 93 93 30930 1 . GLN 94 94 30930 1 . VAL 95 95 30930 1 . THR 96 96 30930 1 . ASN 97 97 30930 1 . THR 98 98 30930 1 . ALA 99 99 30930 1 . THR 100 100 30930 1 . ILE 101 101 30930 1 . MET 102 102 30930 1 stop_ save_ save_entity_IHP _Entity.Sf_category entity _Entity.Sf_framecode entity_IHP _Entity.Entry_ID 30930 _Entity.ID 2 _Entity.BMRB_code IHP _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 IHP _Entity.Nonpolymer_comp_label $chem_comp_IHP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'INOSITOL HEXAKISPHOSPHATE' BMRB 30930 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'INOSITOL HEXAKISPHOSPHATE' BMRB 30930 2 IHP 'Three letter code' 30930 2 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 1 IHP $chem_comp_IHP 30930 2 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 30930 _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 . 11676 organism . HIV-1 HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . gag . 30930 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 30930 _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 . . BL21(DE3) . . . . . . . . . 30930 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_IHP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IHP _Chem_comp.Entry_ID 30930 _Chem_comp.ID IHP _Chem_comp.Provenance PDB _Chem_comp.Name 'INOSITOL HEXAKISPHOSPHATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code IHP _Chem_comp.PDB_code IHP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code IHP _Chem_comp.Number_atoms_all 54 _Chem_comp.Number_atoms_nh 36 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6- ; _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _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 no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1THB _Chem_comp.Processing_site RCSB _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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O SMILES ACDLabs 12.01 30930 IHP C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.7.6 30930 IHP C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30930 IHP IMQLKJBTEOYOSI-GPIVLXJGSA-N InChIKey InChI 1.03 30930 IHP ; InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6- ; InChI InChI 1.03 30930 IHP O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O SMILES_CANONICAL CACTVS 3.385 30930 IHP O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O SMILES CACTVS 3.385 30930 IHP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]' 'SYSTEMATIC NAME' ACDLabs 12.01 30930 IHP '(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30930 IHP stop_ 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 C1 C1 . C . . N 0 . . . 1 N N . . . . -14.044 . 4.394 . 20.314 . 1.283 -0.775 0.650 1 . 30930 IHP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . -14.967 . 5.590 . 20.513 . 0.077 -1.623 0.241 2 . 30930 IHP C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . -15.159 . 6.465 . 19.290 . -1.212 -0.903 0.642 3 . 30930 IHP C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . -13.842 . 6.995 . 18.822 . -1.280 0.454 -0.063 4 . 30930 IHP C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . -12.681 . 5.977 . 18.711 . -0.073 1.301 0.347 5 . 30930 IHP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -12.633 . 4.936 . 19.871 . 1.216 0.581 -0.054 6 . 30930 IHP O11 O11 O11 O11 . O . . N 0 . . . 1 N N . . . . -14.552 . 3.461 . 19.346 . 2.487 -1.447 0.275 7 . 30930 IHP P1 P1 P1 P1 . P . . N 0 . . . 1 N N . . . . -14.528 . 1.867 . 19.611 . 3.613 -1.887 1.339 8 . 30930 IHP O21 O21 O21 O21 . O . . N 0 . . . 1 N N . . . . -15.859 . 1.310 . 19.182 . 2.997 -2.723 2.393 9 . 30930 IHP O31 O31 O31 O31 . O . . N 0 . . . 1 N N . . . . -13.366 . 1.403 . 18.737 . 4.760 -2.730 0.587 10 . 30930 IHP O41 O41 O41 O41 . O . . N 0 . . . 1 N N . . . . -14.256 . 1.652 . 21.063 . 4.263 -0.573 2.006 11 . 30930 IHP O12 O12 O12 O12 . O . . N 0 . . . 1 N N . . . . -16.199 . 5.172 . 21.031 . 0.092 -1.820 -1.175 12 . 30930 IHP P2 P2 P2 P2 . P . . N 0 . . . 1 N N . . . . -16.457 . 5.434 . 22.622 . 0.169 -3.276 -1.856 13 . 30930 IHP O22 O22 O22 O22 . O . . N 0 . . . 1 N N . . . . -16.191 . 6.900 . 22.922 . -0.934 -4.120 -1.344 14 . 30930 IHP O32 O32 O32 O32 . O . . N 0 . . . 1 N N . . . . -15.522 . 4.531 . 23.419 . 0.034 -3.129 -3.454 15 . 30930 IHP O42 O42 O42 O42 . O . . N 0 . . . 1 N N . . . . -17.893 . 5.055 . 22.770 . 1.580 -3.963 -1.498 16 . 30930 IHP O13 O13 O13 O13 . O . . N 0 . . . 1 N N . . . . -15.826 . 5.748 . 18.216 . -2.339 -1.695 0.259 17 . 30930 IHP P3 P3 P3 P3 . P . . N 0 . . . 1 N N . . . . -17.122 . 6.366 . 17.444 . -3.421 -2.247 1.315 18 . 30930 IHP O23 O23 O23 O23 . O . . N 0 . . . 1 N N . . . . -18.158 . 6.703 . 18.483 . -2.729 -3.016 2.374 19 . 30930 IHP O33 O33 O33 O33 . O . . N 0 . . . 1 N N . . . . -17.539 . 5.208 . 16.554 . -4.206 -1.008 1.978 20 . 30930 IHP O43 O43 O43 O43 . O . . N 0 . . . 1 N N . . . . -16.674 . 7.572 . 16.657 . -4.471 -3.203 0.557 21 . 30930 IHP O14 O14 O14 O14 . O . . N 0 . . . 1 N N . . . . -13.368 . 7.973 . 19.812 . -2.484 1.126 0.312 22 . 30930 IHP P4 P4 P4 P4 . P . . N 0 . . . 1 N N . . . . -13.355 . 9.587 . 19.482 . -3.610 1.566 -0.751 23 . 30930 IHP O24 O24 O24 O24 . O . . N 0 . . . 1 N N . . . . -14.764 . 10.098 . 19.595 . -4.035 0.385 -1.535 24 . 30930 IHP O34 O34 O34 O34 . O . . N 0 . . . 1 N N . . . . -12.783 . 9.593 . 18.075 . -4.878 2.175 0.032 25 . 30930 IHP O44 O44 O44 O44 . O . . N 0 . . . 1 N N . . . . -12.395 . 10.228 . 20.477 . -3.005 2.680 -1.744 26 . 30930 IHP O15 O15 O15 O15 . O . . N 0 . . . 1 N N . . . . -12.738 . 5.249 . 17.512 . -0.136 2.568 -0.311 27 . 30930 IHP P5 P5 P5 P5 . P . . N 0 . . . 1 N N . . . . -11.817 . 5.672 . 16.239 . -0.211 3.966 0.484 28 . 30930 IHP O25 O25 O25 O25 . O . . N 0 . . . 1 N N . . . . -12.584 . 6.770 . 15.541 . 0.926 4.059 1.427 29 . 30930 IHP O35 O35 O35 O35 . O . . N 0 . . . 1 N N . . . . -11.793 . 4.346 . 15.510 . -0.137 5.185 -0.566 30 . 30930 IHP O45 O45 O45 O45 . O . . N 0 . . . 1 N N . . . . -10.467 . 6.168 . 16.640 . -1.595 4.046 1.302 31 . 30930 IHP O16 O16 O16 O16 . O . . N 0 . . . 1 N N . . . . -12.074 . 5.628 . 20.996 . 2.342 1.373 0.328 32 . 30930 IHP P6 P6 P6 P6 . P . . N 0 . . . 1 N N . . . . -10.780 . 5.018 . 21.755 . 3.424 1.926 -0.728 33 . 30930 IHP O26 O26 O26 O26 . O . . N 0 . . . 1 N N . . . . -9.764 . 4.630 . 20.734 . 2.733 2.695 -1.787 34 . 30930 IHP O36 O36 O36 O36 . O . . N 0 . . . 1 N N . . . . -10.388 . 6.189 . 22.637 . 4.475 2.882 0.031 35 . 30930 IHP O46 O46 O46 O46 . O . . N 0 . . . 1 N N . . . . -11.255 . 3.819 . 22.588 . 4.209 0.686 -1.391 36 . 30930 IHP H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -13.920 . 3.887 . 21.282 . 1.272 -0.625 1.730 37 . 30930 IHP H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -14.486 . 6.224 . 21.272 . 0.125 -2.589 0.743 38 . 30930 IHP H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -15.786 . 7.320 . 19.583 . -1.224 -0.752 1.721 39 . 30930 IHP H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -13.973 . 7.488 . 17.847 . -1.268 0.303 -1.142 40 . 30930 IHP H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -11.740 . 6.546 . 18.745 . -0.085 1.452 1.426 41 . 30930 IHP H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -11.999 . 4.088 . 19.573 . 1.227 0.431 -1.134 42 . 30930 IHP H31 H31 H31 H31 . H . . N 0 . . . 1 N N . . . . -13.692 . 0.828 . 18.055 . 5.474 -3.028 1.168 43 . 30930 IHP H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . -14.988 . 1.193 . 21.458 . 4.686 0.022 1.372 44 . 30930 IHP H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . -14.947 . 5.064 . 23.955 . 0.072 -3.969 -3.931 45 . 30930 IHP H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . -18.397 . 5.817 . 23.032 . 2.349 -3.463 -1.804 46 . 30930 IHP H33 H33 H33 H33 . H . . N 0 . . . 1 N N . . . . -18.397 . 4.898 . 16.819 . -4.683 -0.458 1.342 47 . 30930 IHP H43 H43 H43 H43 . H . . N 0 . . . 1 N N . . . . -17.137 . 8.342 . 16.966 . -5.154 -3.573 1.133 48 . 30930 IHP H34 H34 H34 H34 . H . . N 0 . . . 1 N N . . . . -13.433 . 9.932 . 17.470 . -5.597 2.462 -0.548 49 . 30930 IHP H44 H44 H44 H44 . H . . N 0 . . . 1 N N . . . . -12.865 . 10.857 . 21.011 . -2.705 3.483 -1.297 50 . 30930 IHP H35 H35 H35 H35 . H . . N 0 . . . 1 N N . . . . -12.283 . 4.421 . 14.700 . -0.177 6.060 -0.156 51 . 30930 IHP H45 H45 H45 H45 . H . . N 0 . . . 1 N N . . . . -10.370 . 7.074 . 16.372 . -2.384 3.991 0.746 52 . 30930 IHP H36 H36 H36 H36 . H . . N 0 . . . 1 N N . . . . -9.525 . 6.499 . 22.388 . 5.157 3.252 -0.546 53 . 30930 IHP H46 H46 H46 H46 . H . . N 0 . . . 1 N N . . . . -10.807 . 3.033 . 22.297 . 4.687 0.137 -0.754 54 . 30930 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 N N 1 . 30930 IHP 2 . SING C1 C6 N N 2 . 30930 IHP 3 . SING C1 O11 N N 3 . 30930 IHP 4 . SING C1 H1 N N 4 . 30930 IHP 5 . SING C2 C3 N N 5 . 30930 IHP 6 . SING C2 O12 N N 6 . 30930 IHP 7 . SING C2 H2 N N 7 . 30930 IHP 8 . SING C3 C4 N N 8 . 30930 IHP 9 . SING C3 O13 N N 9 . 30930 IHP 10 . SING C3 H3 N N 10 . 30930 IHP 11 . SING C4 C5 N N 11 . 30930 IHP 12 . SING C4 O14 N N 12 . 30930 IHP 13 . SING C4 H4 N N 13 . 30930 IHP 14 . SING C5 C6 N N 14 . 30930 IHP 15 . SING C5 O15 N N 15 . 30930 IHP 16 . SING C5 H5 N N 16 . 30930 IHP 17 . SING C6 O16 N N 17 . 30930 IHP 18 . SING C6 H6 N N 18 . 30930 IHP 19 . SING O11 P1 N N 19 . 30930 IHP 20 . DOUB P1 O21 N N 20 . 30930 IHP 21 . SING P1 O31 N N 21 . 30930 IHP 22 . SING P1 O41 N N 22 . 30930 IHP 23 . SING O31 H31 N N 23 . 30930 IHP 24 . SING O41 H41 N N 24 . 30930 IHP 25 . SING O12 P2 N N 25 . 30930 IHP 26 . DOUB P2 O22 N N 26 . 30930 IHP 27 . SING P2 O32 N N 27 . 30930 IHP 28 . SING P2 O42 N N 28 . 30930 IHP 29 . SING O32 H32 N N 29 . 30930 IHP 30 . SING O42 H42 N N 30 . 30930 IHP 31 . SING O13 P3 N N 31 . 30930 IHP 32 . DOUB P3 O23 N N 32 . 30930 IHP 33 . SING P3 O33 N N 33 . 30930 IHP 34 . SING P3 O43 N N 34 . 30930 IHP 35 . SING O33 H33 N N 35 . 30930 IHP 36 . SING O43 H43 N N 36 . 30930 IHP 37 . SING O14 P4 N N 37 . 30930 IHP 38 . DOUB P4 O24 N N 38 . 30930 IHP 39 . SING P4 O34 N N 39 . 30930 IHP 40 . SING P4 O44 N N 40 . 30930 IHP 41 . SING O34 H34 N N 41 . 30930 IHP 42 . SING O44 H44 N N 42 . 30930 IHP 43 . SING O15 P5 N N 43 . 30930 IHP 44 . DOUB P5 O25 N N 44 . 30930 IHP 45 . SING P5 O35 N N 45 . 30930 IHP 46 . SING P5 O45 N N 46 . 30930 IHP 47 . SING O35 H35 N N 47 . 30930 IHP 48 . SING O45 H45 N N 48 . 30930 IHP 49 . SING O16 P6 N N 49 . 30930 IHP 50 . DOUB P6 O26 N N 50 . 30930 IHP 51 . SING P6 O36 N N 51 . 30930 IHP 52 . SING P6 O46 N N 52 . 30930 IHP 53 . SING O36 H36 N N 53 . 30930 IHP 54 . SING O46 H46 N N 54 . 30930 IHP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30930 _Sample.ID 1 _Sample.Name . _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '400 uM [U-100% 13C; U-100% 15N] HIV-1 CACTD-SP1, 400 uM IP6, 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 CACTD-SP1' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 30930 1 2 IP6 'natural abundance' . . . . . . 400 . . uM . . . . 30930 1 3 NaCl 'natural abundance' . . . . . . 250 . . mM . . . . 30930 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30930 _Sample.ID 2 _Sample.Name . _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '400 uM [U-100% 13C; U-100% 15N] HIV-1 CACTD-SP1, 400 uM IP6, 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 CACTD-SP1' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 30930 2 2 IP6 'natural abundance' . . . . . . 400 . . uM . . . . 30930 2 3 NaCl 'natural abundance' . . . . . . 250 . . mM . . . . 30930 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30930 _Sample.ID 3 _Sample.Name . _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '400 uM [U-100% 13C; U-100% 15N] HIV-1 CACTD-SP1, 400 uM IP6, 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 CACTD-SP1' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 30930 3 2 IP6 'natural abundance' . . . . . . 400 . . uM . . . . 30930 3 3 NaCl 'natural abundance' . . . . . . 250 . . mM . . . . 30930 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 30930 _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 30930 1 pH 8 . pH 30930 1 pressure 1 . atm 30930 1 temperature 277.15 . K 30930 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 30930 _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 30930 2 pH 8 . pH 30930 2 pressure 1 . atm 30930 2 temperature 263.15 . K 30930 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 30930 _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 30930 3 pH 8 . pH 30930 3 pressure 1 . atm 30930 3 temperature 194.15 . K 30930 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 30930 _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 30930 4 pH 8 . pH 30930 4 pressure 1 . atm 30930 4 temperature 277.15 . K 30930 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 30930 _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 30930 5 pH 8 . pH 30930 5 pressure 1 . atm 30930 5 temperature 268.15 . K 30930 5 stop_ save_ save_sample_conditions_6 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_6 _Sample_condition_list.Entry_ID 30930 _Sample_condition_list.ID 6 _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 30930 6 pH 8 . pH 30930 6 pressure 1 . atm 30930 6 temperature 277.15 . K 30930 6 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30930 _Software.ID 1 _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' . . 30930 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30930 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30930 _Software.ID 2 _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' . . 30930 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30930 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30930 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 3.115 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonellli and Markley' . . 30930 3 'Lee, Tonellli, Markley' . . 30930 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30930 3 'data analysis' . 30930 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30930 _Software.ID 4 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30930 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30930 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30930 _Software.ID 5 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen and Bax' . . 30930 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30930 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30930 _Software.ID 6 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.53 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30930 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30930 6 'structure calculation' . 30930 6 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 30930 _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 30930 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30930 _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 750 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 30930 _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 . . . 30930 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 600 . . . 30930 1 3 NMR_spectrometer_3 Bruker 'AVANCE III' . 750 . . . 30930 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 30930 _Experiment_list.ID 1 _Experiment_list.Details 'magic angle spinning' 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 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30930 1 2 '2D CORD 100 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30930 1 3 '2D NCACX 50 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30930 1 4 '2D NCACX 50 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30930 1 5 '3D NCOCX 25 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30930 1 6 '2D CORD 25 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30930 1 7 '2D CORD 50 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30930 1 8 '2D NCACX 25 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30930 1 9 '2D NCOCX 25 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30930 1 10 '3D NCACX 25 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30930 1 11 '2D NCACX 25 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30930 1 12 '2D NCOCX 25 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30930 1 13 '2D CORD 50 ms' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30930 1 14 '2D HC CP HETCOR' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30930 1 15 '2D doubleREDOR HETCOR' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30930 1 16 '1D 31P direct polarization' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30930 1 17 '1D 31P cross polarization' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30930 1 18 '1D doubleREDOR' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30930 1 19 '2D hNH HETCOR' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 6 $sample_conditions_6 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30930 1 20 '2D HC CP HETCOR' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 6 $sample_conditions_6 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30930 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 30930 _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 'methyl carbons' . . . . ppm 40.76 external direct 1.0 . . . . . 30930 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 30930 1 N 15 'ammonium chloride' nitrogen . . . . ppm 39.2 external direct 1.0 . . . . . 30930 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 30930 _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' . . . 30930 1 2 '2D CORD 100 ms' . . . 30930 1 3 '2D NCACX 50 ms' . . . 30930 1 4 '2D NCACX 50 ms' . . . 30930 1 5 '3D NCOCX 25 ms' . . . 30930 1 6 '2D CORD 25 ms' . . . 30930 1 7 '2D CORD 50 ms' . . . 30930 1 8 '2D NCACX 25 ms' . . . 30930 1 9 '2D NCOCX 25 ms' . . . 30930 1 10 '3D NCACX 25 ms' . . . 30930 1 11 '2D NCACX 25 ms' . . . 30930 1 12 '2D NCOCX 25 ms' . . . 30930 1 13 '2D CORD 50 ms' . . . 30930 1 14 '2D HC CP HETCOR' . . . 30930 1 15 '2D doubleREDOR HETCOR' . . . 30930 1 16 '1D 31P direct polarization' . . . 30930 1 17 '1D 31P cross polarization' . . . 30930 1 18 '1D doubleREDOR' . . . 30930 1 19 '2D hNH HETCOR' . . . 30930 1 20 '2D HC CP HETCOR' . . . 30930 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 13 172.855 0.01 . . . . . . G 144 GLY C . 30930 1 2 . 1 . 1 1 1 GLY CA C 13 45.056 0.01 . . . . . . G 144 GLY CA . 30930 1 3 . 1 . 1 1 1 GLY N N 15 104.262 0.02 . . . . . . G 144 GLY N . 30930 1 4 . 1 . 1 2 2 GLY H H 1 7.289 0.00 . . . . . . G 145 GLY H . 30930 1 5 . 1 . 1 2 2 GLY C C 13 178.250 0.17 . . . . . . G 145 GLY C . 30930 1 6 . 1 . 1 2 2 GLY CA C 13 45.562 0.06 . . . . . . G 145 GLY CA . 30930 1 7 . 1 . 1 2 2 GLY N N 15 117.343 0.38 . . . . . . G 145 GLY N . 30930 1 8 . 1 . 1 3 3 SER H H 1 8.650 0.07 . . . . . . G 146 SER H . 30930 1 9 . 1 . 1 3 3 SER C C 13 176.614 0.08 . . . . . . G 146 SER C . 30930 1 10 . 1 . 1 3 3 SER CA C 13 57.676 0.06 . . . . . . G 146 SER CA . 30930 1 11 . 1 . 1 3 3 SER CB C 13 65.084 0.23 . . . . . . G 146 SER CB . 30930 1 12 . 1 . 1 3 3 SER N N 15 118.108 0.08 . . . . . . G 146 SER N . 30930 1 13 . 1 . 1 5 5 THR CA C 13 66.336 0.10 . . . . . . G 148 THR CA . 30930 1 14 . 1 . 1 5 5 THR CB C 13 69.246 0.13 . . . . . . G 148 THR CB . 30930 1 15 . 1 . 1 5 5 THR CG2 C 13 21.855 0.00 . . . . . . G 148 THR CG2 . 30930 1 16 . 1 . 1 6 6 SER C C 13 177.315 0.05 . . . . . . G 149 SER C . 30930 1 17 . 1 . 1 6 6 SER CA C 13 57.010 1.27 . . . . . . G 149 SER CA . 30930 1 18 . 1 . 1 6 6 SER CB C 13 64.181 0.57 . . . . . . G 149 SER CB . 30930 1 19 . 1 . 1 7 7 ILE H H 1 8.953 0.00 . . . . . . G 150 ILE H . 30930 1 20 . 1 . 1 7 7 ILE HA H 1 4.030 0.00 . . . . . . G 150 ILE HA . 30930 1 21 . 1 . 1 7 7 ILE HG21 H 1 0.547 0.03 . . . . . . G 150 ILE HG21 . 30930 1 22 . 1 . 1 7 7 ILE HG22 H 1 0.547 0.03 . . . . . . G 150 ILE HG22 . 30930 1 23 . 1 . 1 7 7 ILE HG23 H 1 0.547 0.03 . . . . . . G 150 ILE HG23 . 30930 1 24 . 1 . 1 7 7 ILE HD11 H 1 -0.366 0.05 . . . . . . G 150 ILE HD11 . 30930 1 25 . 1 . 1 7 7 ILE HD12 H 1 -0.366 0.05 . . . . . . G 150 ILE HD12 . 30930 1 26 . 1 . 1 7 7 ILE HD13 H 1 -0.366 0.05 . . . . . . G 150 ILE HD13 . 30930 1 27 . 1 . 1 7 7 ILE C C 13 175.129 0.21 . . . . . . G 150 ILE C . 30930 1 28 . 1 . 1 7 7 ILE CA C 13 59.831 0.17 . . . . . . G 150 ILE CA . 30930 1 29 . 1 . 1 7 7 ILE CB C 13 39.370 0.18 . . . . . . G 150 ILE CB . 30930 1 30 . 1 . 1 7 7 ILE CG1 C 13 28.209 0.14 . . . . . . G 150 ILE CG1 . 30930 1 31 . 1 . 1 7 7 ILE CG2 C 13 17.611 0.18 . . . . . . G 150 ILE CG2 . 30930 1 32 . 1 . 1 7 7 ILE CD1 C 13 15.034 0.27 . . . . . . G 150 ILE CD1 . 30930 1 33 . 1 . 1 7 7 ILE N N 15 128.664 0.24 . . . . . . G 150 ILE N . 30930 1 34 . 1 . 1 8 8 LEU H H 1 7.888 0.00 . . . . . . G 151 LEU H . 30930 1 35 . 1 . 1 8 8 LEU C C 13 177.700 0.09 . . . . . . G 151 LEU C . 30930 1 36 . 1 . 1 8 8 LEU CA C 13 56.132 0.11 . . . . . . G 151 LEU CA . 30930 1 37 . 1 . 1 8 8 LEU CB C 13 41.107 0.07 . . . . . . G 151 LEU CB . 30930 1 38 . 1 . 1 8 8 LEU CG C 13 26.274 0.10 . . . . . . G 151 LEU CG . 30930 1 39 . 1 . 1 8 8 LEU CD1 C 13 21.549 0.11 . . . . . . G 151 LEU CD1 . 30930 1 40 . 1 . 1 8 8 LEU N N 15 118.382 0.15 . . . . . . G 151 LEU N . 30930 1 41 . 1 . 1 9 9 ASP H H 1 7.751 0.00 . . . . . . G 152 ASP H . 30930 1 42 . 1 . 1 9 9 ASP C C 13 176.628 0.17 . . . . . . G 152 ASP C . 30930 1 43 . 1 . 1 9 9 ASP CA C 13 54.193 0.19 . . . . . . G 152 ASP CA . 30930 1 44 . 1 . 1 9 9 ASP CB C 13 42.082 0.23 . . . . . . G 152 ASP CB . 30930 1 45 . 1 . 1 9 9 ASP CG C 13 180.184 0.25 . . . . . . G 152 ASP CG . 30930 1 46 . 1 . 1 9 9 ASP N N 15 114.583 0.18 . . . . . . G 152 ASP N . 30930 1 47 . 1 . 1 10 10 ILE H H 1 8.971 0.00 . . . . . . G 153 ILE H . 30930 1 48 . 1 . 1 10 10 ILE HG21 H 1 0.952 0.00 . . . . . . G 153 ILE HG21 . 30930 1 49 . 1 . 1 10 10 ILE HG22 H 1 0.952 0.00 . . . . . . G 153 ILE HG22 . 30930 1 50 . 1 . 1 10 10 ILE HG23 H 1 0.952 0.00 . . . . . . G 153 ILE HG23 . 30930 1 51 . 1 . 1 10 10 ILE HD11 H 1 0.632 0.00 . . . . . . G 153 ILE HD11 . 30930 1 52 . 1 . 1 10 10 ILE HD12 H 1 0.632 0.00 . . . . . . G 153 ILE HD12 . 30930 1 53 . 1 . 1 10 10 ILE HD13 H 1 0.632 0.00 . . . . . . G 153 ILE HD13 . 30930 1 54 . 1 . 1 10 10 ILE C C 13 173.858 0.14 . . . . . . G 153 ILE C . 30930 1 55 . 1 . 1 10 10 ILE CA C 13 58.913 0.08 . . . . . . G 153 ILE CA . 30930 1 56 . 1 . 1 10 10 ILE CB C 13 33.649 0.14 . . . . . . G 153 ILE CB . 30930 1 57 . 1 . 1 10 10 ILE CG1 C 13 26.862 0.16 . . . . . . G 153 ILE CG1 . 30930 1 58 . 1 . 1 10 10 ILE CG2 C 13 16.861 0.12 . . . . . . G 153 ILE CG2 . 30930 1 59 . 1 . 1 10 10 ILE CD1 C 13 9.100 0.09 . . . . . . G 153 ILE CD1 . 30930 1 60 . 1 . 1 10 10 ILE N N 15 120.976 0.21 . . . . . . G 153 ILE N . 30930 1 61 . 1 . 1 11 11 ARG H H 1 7.191 0.00 . . . . . . G 154 ARG H . 30930 1 62 . 1 . 1 11 11 ARG C C 13 175.933 0.11 . . . . . . G 154 ARG C . 30930 1 63 . 1 . 1 11 11 ARG CA C 13 53.925 0.15 . . . . . . G 154 ARG CA . 30930 1 64 . 1 . 1 11 11 ARG CB C 13 33.379 0.11 . . . . . . G 154 ARG CB . 30930 1 65 . 1 . 1 11 11 ARG CG C 13 27.770 0.06 . . . . . . G 154 ARG CG . 30930 1 66 . 1 . 1 11 11 ARG N N 15 125.535 0.20 . . . . . . G 154 ARG N . 30930 1 67 . 1 . 1 12 12 GLN H H 1 8.631 0.00 . . . . . . G 155 GLN H . 30930 1 68 . 1 . 1 12 12 GLN HA H 1 3.966 0.00 . . . . . . G 155 GLN HA . 30930 1 69 . 1 . 1 12 12 GLN C C 13 179.908 0.05 . . . . . . G 155 GLN C . 30930 1 70 . 1 . 1 12 12 GLN CA C 13 56.257 0.09 . . . . . . G 155 GLN CA . 30930 1 71 . 1 . 1 12 12 GLN CB C 13 27.775 0.09 . . . . . . G 155 GLN CB . 30930 1 72 . 1 . 1 12 12 GLN CG C 13 33.023 0.10 . . . . . . G 155 GLN CG . 30930 1 73 . 1 . 1 12 12 GLN CD C 13 178.383 0.09 . . . . . . G 155 GLN CD . 30930 1 74 . 1 . 1 12 12 GLN N N 15 127.602 0.04 . . . . . . G 155 GLN N . 30930 1 75 . 1 . 1 13 13 GLY H H 1 9.636 0.00 . . . . . . G 156 GLY H . 30930 1 76 . 1 . 1 13 13 GLY HA3 H 1 4.057 0.00 . . . . . . G 156 GLY HA3 . 30930 1 77 . 1 . 1 13 13 GLY C C 13 173.279 0.09 . . . . . . G 156 GLY C . 30930 1 78 . 1 . 1 13 13 GLY CA C 13 45.623 0.11 . . . . . . G 156 GLY CA . 30930 1 79 . 1 . 1 13 13 GLY N N 15 108.312 0.15 . . . . . . G 156 GLY N . 30930 1 80 . 1 . 1 14 14 PRO HD2 H 1 4.086 0.00 . . . . . . G 157 PRO HD2 . 30930 1 81 . 1 . 1 14 14 PRO C C 13 178.258 0.06 . . . . . . G 157 PRO C . 30930 1 82 . 1 . 1 14 14 PRO CA C 13 65.051 0.07 . . . . . . G 157 PRO CA . 30930 1 83 . 1 . 1 14 14 PRO CB C 13 32.361 0.02 . . . . . . G 157 PRO CB . 30930 1 84 . 1 . 1 14 14 PRO CG C 13 27.887 0.07 . . . . . . G 157 PRO CG . 30930 1 85 . 1 . 1 14 14 PRO CD C 13 50.401 0.11 . . . . . . G 157 PRO CD . 30930 1 86 . 1 . 1 14 14 PRO N N 15 138.877 0.09 . . . . . . G 157 PRO N . 30930 1 87 . 1 . 1 15 15 LYS H H 1 7.911 0.79 . . . . . . G 158 LYS H . 30930 1 88 . 1 . 1 15 15 LYS HA H 1 4.675 0.00 . . . . . . G 158 LYS HA . 30930 1 89 . 1 . 1 15 15 LYS HE3 H 1 2.979 0.01 . . . . . . G 158 LYS HE3 . 30930 1 90 . 1 . 1 15 15 LYS HZ1 H 1 8.531 0.01 . . . . . . G 158 LYS HZ1 . 30930 1 91 . 1 . 1 15 15 LYS HZ2 H 1 8.531 0.01 . . . . . . G 158 LYS HZ2 . 30930 1 92 . 1 . 1 15 15 LYS HZ3 H 1 8.531 0.01 . . . . . . G 158 LYS HZ3 . 30930 1 93 . 1 . 1 15 15 LYS C C 13 176.288 0.08 . . . . . . G 158 LYS C . 30930 1 94 . 1 . 1 15 15 LYS CA C 13 54.977 0.07 . . . . . . G 158 LYS CA . 30930 1 95 . 1 . 1 15 15 LYS CB C 13 33.388 0.09 . . . . . . G 158 LYS CB . 30930 1 96 . 1 . 1 15 15 LYS CG C 13 25.693 0.24 . . . . . . G 158 LYS CG . 30930 1 97 . 1 . 1 15 15 LYS CD C 13 30.244 0.25 . . . . . . G 158 LYS CD . 30930 1 98 . 1 . 1 15 15 LYS CE C 13 42.009 0.25 . . . . . . G 158 LYS CE . 30930 1 99 . 1 . 1 15 15 LYS N N 15 114.289 0.11 . . . . . . G 158 LYS N . 30930 1 100 . 1 . 1 16 16 GLU H H 1 7.668 0.02 . . . . . . G 159 GLU H . 30930 1 101 . 1 . 1 16 16 GLU C C 13 175.173 0.05 . . . . . . G 159 GLU C . 30930 1 102 . 1 . 1 16 16 GLU CA C 13 53.764 0.10 . . . . . . G 159 GLU CA . 30930 1 103 . 1 . 1 16 16 GLU CB C 13 32.208 0.05 . . . . . . G 159 GLU CB . 30930 1 104 . 1 . 1 16 16 GLU CG C 13 34.721 0.07 . . . . . . G 159 GLU CG . 30930 1 105 . 1 . 1 16 16 GLU CD C 13 183.968 0.10 . . . . . . G 159 GLU CD . 30930 1 106 . 1 . 1 16 16 GLU N N 15 126.331 0.20 . . . . . . G 159 GLU N . 30930 1 107 . 1 . 1 17 17 PRO HD2 H 1 3.963 0.02 . . . . . . G 160 PRO HD2 . 30930 1 108 . 1 . 1 17 17 PRO C C 13 177.109 0.17 . . . . . . G 160 PRO C . 30930 1 109 . 1 . 1 17 17 PRO CA C 13 63.402 0.13 . . . . . . G 160 PRO CA . 30930 1 110 . 1 . 1 17 17 PRO CB C 13 32.947 0.14 . . . . . . G 160 PRO CB . 30930 1 111 . 1 . 1 17 17 PRO CG C 13 28.697 0.15 . . . . . . G 160 PRO CG . 30930 1 112 . 1 . 1 17 17 PRO CD C 13 51.973 0.09 . . . . . . G 160 PRO CD . 30930 1 113 . 1 . 1 17 17 PRO N N 15 145.308 0.10 . . . . . . G 160 PRO N . 30930 1 114 . 1 . 1 18 18 PHE H H 1 9.325 0.05 . . . . . . G 161 PHE H . 30930 1 115 . 1 . 1 18 18 PHE C C 13 176.574 0.12 . . . . . . G 161 PHE C . 30930 1 116 . 1 . 1 18 18 PHE CA C 13 62.765 0.09 . . . . . . G 161 PHE CA . 30930 1 117 . 1 . 1 18 18 PHE CB C 13 38.980 0.06 . . . . . . G 161 PHE CB . 30930 1 118 . 1 . 1 18 18 PHE CG C 13 139.033 0.17 . . . . . . G 161 PHE CG . 30930 1 119 . 1 . 1 18 18 PHE CD1 C 13 131.587 0.16 . . . . . . G 161 PHE CD1 . 30930 1 120 . 1 . 1 18 18 PHE CD2 C 13 132.105 0.16 . . . . . . G 161 PHE CD2 . 30930 1 121 . 1 . 1 18 18 PHE N N 15 127.530 0.19 . . . . . . G 161 PHE N . 30930 1 122 . 1 . 1 19 19 ARG CA C 13 56.947 0.18 . . . . . . G 162 ARG CA . 30930 1 123 . 1 . 1 19 19 ARG CB C 13 29.326 0.12 . . . . . . G 162 ARG CB . 30930 1 124 . 1 . 1 19 19 ARG CG C 13 26.059 0.06 . . . . . . G 162 ARG CG . 30930 1 125 . 1 . 1 19 19 ARG N N 15 116.990 0.00 . . . . . . G 162 ARG N . 30930 1 126 . 1 . 1 20 20 ASP H H 1 6.968 0.00 . . . . . . G 163 ASP H . 30930 1 127 . 1 . 1 20 20 ASP C C 13 179.054 0.03 . . . . . . G 163 ASP C . 30930 1 128 . 1 . 1 20 20 ASP CA C 13 57.305 0.08 . . . . . . G 163 ASP CA . 30930 1 129 . 1 . 1 20 20 ASP CB C 13 39.900 0.11 . . . . . . G 163 ASP CB . 30930 1 130 . 1 . 1 20 20 ASP CG C 13 178.334 0.04 . . . . . . G 163 ASP CG . 30930 1 131 . 1 . 1 20 20 ASP N N 15 117.636 0.07 . . . . . . G 163 ASP N . 30930 1 132 . 1 . 1 21 21 TYR H H 1 8.452 0.06 . . . . . . G 164 TYR H . 30930 1 133 . 1 . 1 21 21 TYR HB3 H 1 3.254 0.00 . . . . . . G 164 TYR HB3 . 30930 1 134 . 1 . 1 21 21 TYR HD1 H 1 7.466 0.00 . . . . . . G 164 TYR HD1 . 30930 1 135 . 1 . 1 21 21 TYR HE1 H 1 6.629 0.08 . . . . . . G 164 TYR HE1 . 30930 1 136 . 1 . 1 21 21 TYR HE2 H 1 6.615 0.00 . . . . . . G 164 TYR HE2 . 30930 1 137 . 1 . 1 21 21 TYR HH H 1 9.632 0.03 . . . . . . G 164 TYR HH . 30930 1 138 . 1 . 1 21 21 TYR C C 13 176.090 0.11 . . . . . . G 164 TYR C . 30930 1 139 . 1 . 1 21 21 TYR CA C 13 59.945 0.13 . . . . . . G 164 TYR CA . 30930 1 140 . 1 . 1 21 21 TYR CB C 13 38.377 0.08 . . . . . . G 164 TYR CB . 30930 1 141 . 1 . 1 21 21 TYR CG C 13 126.617 0.10 . . . . . . G 164 TYR CG . 30930 1 142 . 1 . 1 21 21 TYR CD1 C 13 134.232 0.09 . . . . . . G 164 TYR CD1 . 30930 1 143 . 1 . 1 21 21 TYR CD2 C 13 133.325 0.74 . . . . . . G 164 TYR CD2 . 30930 1 144 . 1 . 1 21 21 TYR CE1 C 13 116.250 0.16 . . . . . . G 164 TYR CE1 . 30930 1 145 . 1 . 1 21 21 TYR CE2 C 13 118.628 0.00 . . . . . . G 164 TYR CE2 . 30930 1 146 . 1 . 1 21 21 TYR CZ C 13 160.055 0.20 . . . . . . G 164 TYR CZ . 30930 1 147 . 1 . 1 21 21 TYR N N 15 124.409 0.16 . . . . . . G 164 TYR N . 30930 1 148 . 1 . 1 22 22 VAL H H 1 8.407 0.02 . . . . . . G 165 VAL H . 30930 1 149 . 1 . 1 22 22 VAL HA H 1 4.307 0.00 . . . . . . G 165 VAL HA . 30930 1 150 . 1 . 1 22 22 VAL C C 13 178.264 0.10 . . . . . . G 165 VAL C . 30930 1 151 . 1 . 1 22 22 VAL CA C 13 66.904 0.12 . . . . . . G 165 VAL CA . 30930 1 152 . 1 . 1 22 22 VAL CB C 13 31.776 0.07 . . . . . . G 165 VAL CB . 30930 1 153 . 1 . 1 22 22 VAL CG1 C 13 24.191 0.07 . . . . . . G 165 VAL CG1 . 30930 1 154 . 1 . 1 22 22 VAL CG2 C 13 22.360 0.19 . . . . . . G 165 VAL CG2 . 30930 1 155 . 1 . 1 22 22 VAL N N 15 121.188 0.17 . . . . . . G 165 VAL N . 30930 1 156 . 1 . 1 23 23 ASP H H 1 7.928 0.01 . . . . . . G 166 ASP H . 30930 1 157 . 1 . 1 23 23 ASP CA C 13 58.109 0.13 . . . . . . G 166 ASP CA . 30930 1 158 . 1 . 1 23 23 ASP CB C 13 40.384 0.10 . . . . . . G 166 ASP CB . 30930 1 159 . 1 . 1 23 23 ASP N N 15 118.552 0.03 . . . . . . G 166 ASP N . 30930 1 160 . 1 . 1 24 24 ARG H H 1 8.889 0.05 . . . . . . G 167 ARG H . 30930 1 161 . 1 . 1 24 24 ARG C C 13 179.766 0.07 . . . . . . G 167 ARG C . 30930 1 162 . 1 . 1 24 24 ARG CA C 13 59.993 0.09 . . . . . . G 167 ARG CA . 30930 1 163 . 1 . 1 24 24 ARG CB C 13 32.638 0.17 . . . . . . G 167 ARG CB . 30930 1 164 . 1 . 1 24 24 ARG CG C 13 27.668 0.11 . . . . . . G 167 ARG CG . 30930 1 165 . 1 . 1 24 24 ARG CD C 13 43.509 0.10 . . . . . . G 167 ARG CD . 30930 1 166 . 1 . 1 24 24 ARG CZ C 13 159.594 0.25 . . . . . . G 167 ARG CZ . 30930 1 167 . 1 . 1 24 24 ARG N N 15 127.345 0.00 . . . . . . G 167 ARG N . 30930 1 168 . 1 . 1 25 25 PHE H H 1 8.946 0.02 . . . . . . G 168 PHE H . 30930 1 169 . 1 . 1 25 25 PHE C C 13 177.399 0.16 . . . . . . G 168 PHE C . 30930 1 170 . 1 . 1 25 25 PHE CA C 13 62.809 0.06 . . . . . . G 168 PHE CA . 30930 1 171 . 1 . 1 25 25 PHE CB C 13 38.904 0.10 . . . . . . G 168 PHE CB . 30930 1 172 . 1 . 1 25 25 PHE CG C 13 133.200 0.10 . . . . . . G 168 PHE CG . 30930 1 173 . 1 . 1 25 25 PHE N N 15 124.632 0.05 . . . . . . G 168 PHE N . 30930 1 174 . 1 . 1 26 26 TYR H H 1 8.925 0.04 . . . . . . G 169 TYR H . 30930 1 175 . 1 . 1 26 26 TYR HB3 H 1 3.345 0.00 . . . . . . G 169 TYR HB3 . 30930 1 176 . 1 . 1 26 26 TYR HD1 H 1 7.466 0.00 . . . . . . G 169 TYR HD1 . 30930 1 177 . 1 . 1 26 26 TYR HE1 H 1 6.744 0.12 . . . . . . G 169 TYR HE1 . 30930 1 178 . 1 . 1 26 26 TYR HH H 1 9.735 0.09 . . . . . . G 169 TYR HH . 30930 1 179 . 1 . 1 26 26 TYR C C 13 179.329 0.07 . . . . . . G 169 TYR C . 30930 1 180 . 1 . 1 26 26 TYR CA C 13 63.665 0.21 . . . . . . G 169 TYR CA . 30930 1 181 . 1 . 1 26 26 TYR CB C 13 38.145 0.22 . . . . . . G 169 TYR CB . 30930 1 182 . 1 . 1 26 26 TYR CG C 13 127.073 0.05 . . . . . . G 169 TYR CG . 30930 1 183 . 1 . 1 26 26 TYR CD1 C 13 132.175 0.30 . . . . . . G 169 TYR CD1 . 30930 1 184 . 1 . 1 26 26 TYR CE1 C 13 118.621 0.17 . . . . . . G 169 TYR CE1 . 30930 1 185 . 1 . 1 26 26 TYR CE2 C 13 118.464 0.00 . . . . . . G 169 TYR CE2 . 30930 1 186 . 1 . 1 26 26 TYR CZ C 13 160.673 0.21 . . . . . . G 169 TYR CZ . 30930 1 187 . 1 . 1 26 26 TYR N N 15 117.348 0.24 . . . . . . G 169 TYR N . 30930 1 188 . 1 . 1 27 27 LYS CA C 13 58.267 0.00 . . . . . . G 170 LYS CA . 30930 1 189 . 1 . 1 27 27 LYS N N 15 121.038 0.00 . . . . . . G 170 LYS N . 30930 1 190 . 1 . 1 28 28 THR H H 1 7.853 0.04 . . . . . . G 171 THR H . 30930 1 191 . 1 . 1 28 28 THR HB H 1 3.949 0.00 . . . . . . G 171 THR HB . 30930 1 192 . 1 . 1 28 28 THR HG21 H 1 0.914 0.03 . . . . . . G 171 THR HG21 . 30930 1 193 . 1 . 1 28 28 THR HG22 H 1 0.914 0.03 . . . . . . G 171 THR HG22 . 30930 1 194 . 1 . 1 28 28 THR HG23 H 1 0.914 0.03 . . . . . . G 171 THR HG23 . 30930 1 195 . 1 . 1 28 28 THR C C 13 176.865 0.11 . . . . . . G 171 THR C . 30930 1 196 . 1 . 1 28 28 THR CA C 13 67.061 0.10 . . . . . . G 171 THR CA . 30930 1 197 . 1 . 1 28 28 THR CB C 13 68.178 0.27 . . . . . . G 171 THR CB . 30930 1 198 . 1 . 1 28 28 THR CG2 C 13 21.395 0.13 . . . . . . G 171 THR CG2 . 30930 1 199 . 1 . 1 28 28 THR N N 15 118.155 0.29 . . . . . . G 171 THR N . 30930 1 200 . 1 . 1 29 29 LEU H H 1 8.804 0.09 . . . . . . G 172 LEU H . 30930 1 201 . 1 . 1 29 29 LEU C C 13 179.256 0.14 . . . . . . G 172 LEU C . 30930 1 202 . 1 . 1 29 29 LEU CA C 13 57.717 0.16 . . . . . . G 172 LEU CA . 30930 1 203 . 1 . 1 29 29 LEU CB C 13 43.089 0.18 . . . . . . G 172 LEU CB . 30930 1 204 . 1 . 1 29 29 LEU CG C 13 26.591 0.22 . . . . . . G 172 LEU CG . 30930 1 205 . 1 . 1 29 29 LEU CD1 C 13 24.881 0.09 . . . . . . G 172 LEU CD1 . 30930 1 206 . 1 . 1 29 29 LEU N N 15 125.311 0.24 . . . . . . G 172 LEU N . 30930 1 207 . 1 . 1 31 31 ALA H H 1 8.740 0.00 . . . . . . G 174 ALA H . 30930 1 208 . 1 . 1 31 31 ALA HB1 H 1 1.494 0.00 . . . . . . G 174 ALA HB1 . 30930 1 209 . 1 . 1 31 31 ALA HB2 H 1 1.494 0.00 . . . . . . G 174 ALA HB2 . 30930 1 210 . 1 . 1 31 31 ALA HB3 H 1 1.494 0.00 . . . . . . G 174 ALA HB3 . 30930 1 211 . 1 . 1 31 31 ALA C C 13 177.829 0.26 . . . . . . G 174 ALA C . 30930 1 212 . 1 . 1 31 31 ALA CA C 13 52.372 0.21 . . . . . . G 174 ALA CA . 30930 1 213 . 1 . 1 31 31 ALA CB C 13 19.614 0.11 . . . . . . G 174 ALA CB . 30930 1 214 . 1 . 1 31 31 ALA N N 15 118.663 0.06 . . . . . . G 174 ALA N . 30930 1 215 . 1 . 1 32 32 GLU C C 13 176.099 0.08 . . . . . . G 175 GLU C . 30930 1 216 . 1 . 1 32 32 GLU CA C 13 56.708 0.03 . . . . . . G 175 GLU CA . 30930 1 217 . 1 . 1 32 32 GLU CB C 13 30.345 0.15 . . . . . . G 175 GLU CB . 30930 1 218 . 1 . 1 32 32 GLU CG C 13 31.168 0.14 . . . . . . G 175 GLU CG . 30930 1 219 . 1 . 1 32 32 GLU CD C 13 181.804 0.09 . . . . . . G 175 GLU CD . 30930 1 220 . 1 . 1 32 32 GLU N N 15 122.597 0.09 . . . . . . G 175 GLU N . 30930 1 221 . 1 . 1 33 33 GLN H H 1 7.706 0.00 . . . . . . G 176 GLN H . 30930 1 222 . 1 . 1 33 33 GLN C C 13 173.737 0.07 . . . . . . G 176 GLN C . 30930 1 223 . 1 . 1 33 33 GLN CA C 13 55.229 0.14 . . . . . . G 176 GLN CA . 30930 1 224 . 1 . 1 33 33 GLN CB C 13 27.914 0.08 . . . . . . G 176 GLN CB . 30930 1 225 . 1 . 1 33 33 GLN CG C 13 33.881 0.06 . . . . . . G 176 GLN CG . 30930 1 226 . 1 . 1 33 33 GLN CD C 13 176.090 0.16 . . . . . . G 176 GLN CD . 30930 1 227 . 1 . 1 33 33 GLN N N 15 126.476 0.21 . . . . . . G 176 GLN N . 30930 1 228 . 1 . 1 34 34 ALA H H 1 7.699 0.01 . . . . . . G 177 ALA H . 30930 1 229 . 1 . 1 34 34 ALA HB1 H 1 1.490 0.00 . . . . . . G 177 ALA HB1 . 30930 1 230 . 1 . 1 34 34 ALA HB2 H 1 1.490 0.00 . . . . . . G 177 ALA HB2 . 30930 1 231 . 1 . 1 34 34 ALA HB3 H 1 1.490 0.00 . . . . . . G 177 ALA HB3 . 30930 1 232 . 1 . 1 34 34 ALA C C 13 176.341 0.08 . . . . . . G 177 ALA C . 30930 1 233 . 1 . 1 34 34 ALA CA C 13 51.522 0.06 . . . . . . G 177 ALA CA . 30930 1 234 . 1 . 1 34 34 ALA CB C 13 21.414 0.08 . . . . . . G 177 ALA CB . 30930 1 235 . 1 . 1 34 34 ALA N N 15 126.873 0.05 . . . . . . G 177 ALA N . 30930 1 236 . 1 . 1 35 35 SER H H 1 9.748 0.00 . . . . . . G 178 SER H . 30930 1 237 . 1 . 1 35 35 SER C C 13 174.985 0.07 . . . . . . G 178 SER C . 30930 1 238 . 1 . 1 35 35 SER CA C 13 57.680 0.08 . . . . . . G 178 SER CA . 30930 1 239 . 1 . 1 35 35 SER CB C 13 65.085 0.08 . . . . . . G 178 SER CB . 30930 1 240 . 1 . 1 35 35 SER N N 15 117.874 0.12 . . . . . . G 178 SER N . 30930 1 241 . 1 . 1 36 36 GLN H H 1 9.282 0.00 . . . . . . G 179 GLN H . 30930 1 242 . 1 . 1 36 36 GLN C C 13 178.041 0.11 . . . . . . G 179 GLN C . 30930 1 243 . 1 . 1 36 36 GLN CA C 13 58.920 0.19 . . . . . . G 179 GLN CA . 30930 1 244 . 1 . 1 36 36 GLN CB C 13 29.066 0.13 . . . . . . G 179 GLN CB . 30930 1 245 . 1 . 1 36 36 GLN CG C 13 34.157 0.12 . . . . . . G 179 GLN CG . 30930 1 246 . 1 . 1 36 36 GLN N N 15 121.631 0.14 . . . . . . G 179 GLN N . 30930 1 247 . 1 . 1 37 37 GLU CA C 13 58.509 0.05 . . . . . . G 180 GLU CA . 30930 1 248 . 1 . 1 37 37 GLU CB C 13 30.465 0.02 . . . . . . G 180 GLU CB . 30930 1 249 . 1 . 1 37 37 GLU CG C 13 36.471 0.04 . . . . . . G 180 GLU CG . 30930 1 250 . 1 . 1 37 37 GLU CD C 13 183.887 0.04 . . . . . . G 180 GLU CD . 30930 1 251 . 1 . 1 39 39 LYS H H 1 9.076 0.00 . . . . . . G 182 LYS H . 30930 1 252 . 1 . 1 39 39 LYS C C 13 179.573 0.14 . . . . . . G 182 LYS C . 30930 1 253 . 1 . 1 39 39 LYS CA C 13 61.160 0.11 . . . . . . G 182 LYS CA . 30930 1 254 . 1 . 1 39 39 LYS CB C 13 30.448 0.08 . . . . . . G 182 LYS CB . 30930 1 255 . 1 . 1 39 39 LYS CG C 13 25.191 0.10 . . . . . . G 182 LYS CG . 30930 1 256 . 1 . 1 39 39 LYS CD C 13 28.075 0.16 . . . . . . G 182 LYS CD . 30930 1 257 . 1 . 1 39 39 LYS CE C 13 43.502 0.06 . . . . . . G 182 LYS CE . 30930 1 258 . 1 . 1 39 39 LYS N N 15 122.168 0.23 . . . . . . G 182 LYS N . 30930 1 259 . 1 . 1 40 40 ASN H H 1 7.293 0.00 . . . . . . G 183 ASN H . 30930 1 260 . 1 . 1 40 40 ASN HB3 H 1 2.340 0.04 . . . . . . G 183 ASN HB3 . 30930 1 261 . 1 . 1 40 40 ASN HD21 H 1 6.893 0.00 . . . . . . G 183 ASN HD21 . 30930 1 262 . 1 . 1 40 40 ASN C C 13 176.637 0.15 . . . . . . G 183 ASN C . 30930 1 263 . 1 . 1 40 40 ASN CA C 13 55.968 0.14 . . . . . . G 183 ASN CA . 30930 1 264 . 1 . 1 40 40 ASN CB C 13 37.053 0.19 . . . . . . G 183 ASN CB . 30930 1 265 . 1 . 1 40 40 ASN CG C 13 176.278 0.13 . . . . . . G 183 ASN CG . 30930 1 266 . 1 . 1 40 40 ASN N N 15 120.811 0.07 . . . . . . G 183 ASN N . 30930 1 267 . 1 . 1 40 40 ASN ND2 N 15 112.221 0.00 . . . . . . G 183 ASN ND2 . 30930 1 268 . 1 . 1 41 41 TRP H H 1 8.002 0.01 . . . . . . G 184 TRP H . 30930 1 269 . 1 . 1 41 41 TRP HE1 H 1 10.286 0.00 . . . . . . G 184 TRP HE1 . 30930 1 270 . 1 . 1 41 41 TRP C C 13 179.897 0.00 . . . . . . G 184 TRP C . 30930 1 271 . 1 . 1 41 41 TRP CA C 13 60.791 0.23 . . . . . . G 184 TRP CA . 30930 1 272 . 1 . 1 41 41 TRP CB C 13 28.630 0.18 . . . . . . G 184 TRP CB . 30930 1 273 . 1 . 1 41 41 TRP CG C 13 110.181 0.24 . . . . . . G 184 TRP CG . 30930 1 274 . 1 . 1 41 41 TRP CD1 C 13 126.321 0.11 . . . . . . G 184 TRP CD1 . 30930 1 275 . 1 . 1 41 41 TRP CD2 C 13 130.608 0.10 . . . . . . G 184 TRP CD2 . 30930 1 276 . 1 . 1 41 41 TRP CE2 C 13 138.425 0.16 . . . . . . G 184 TRP CE2 . 30930 1 277 . 1 . 1 41 41 TRP CE3 C 13 121.472 0.13 . . . . . . G 184 TRP CE3 . 30930 1 278 . 1 . 1 41 41 TRP CZ2 C 13 114.648 0.15 . . . . . . G 184 TRP CZ2 . 30930 1 279 . 1 . 1 41 41 TRP CZ3 C 13 119.612 0.21 . . . . . . G 184 TRP CZ3 . 30930 1 280 . 1 . 1 41 41 TRP CH2 C 13 123.860 0.18 . . . . . . G 184 TRP CH2 . 30930 1 281 . 1 . 1 41 41 TRP N N 15 123.288 0.19 . . . . . . G 184 TRP N . 30930 1 282 . 1 . 1 41 41 TRP NE1 N 15 130.291 0.00 . . . . . . G 184 TRP NE1 . 30930 1 283 . 1 . 1 42 42 MET H H 1 8.236 0.03 . . . . . . G 185 MET H . 30930 1 284 . 1 . 1 42 42 MET C C 13 178.487 0.00 . . . . . . G 185 MET C . 30930 1 285 . 1 . 1 42 42 MET CA C 13 60.500 0.13 . . . . . . G 185 MET CA . 30930 1 286 . 1 . 1 42 42 MET CB C 13 34.771 0.10 . . . . . . G 185 MET CB . 30930 1 287 . 1 . 1 42 42 MET CG C 13 30.965 0.06 . . . . . . G 185 MET CG . 30930 1 288 . 1 . 1 42 42 MET CE C 13 19.784 0.10 . . . . . . G 185 MET CE . 30930 1 289 . 1 . 1 42 42 MET N N 15 121.926 0.31 . . . . . . G 185 MET N . 30930 1 290 . 1 . 1 43 43 THR H H 1 8.200 0.05 . . . . . . G 186 THR H . 30930 1 291 . 1 . 1 43 43 THR HG21 H 1 1.360 0.04 . . . . . . G 186 THR HG21 . 30930 1 292 . 1 . 1 43 43 THR HG22 H 1 1.360 0.04 . . . . . . G 186 THR HG22 . 30930 1 293 . 1 . 1 43 43 THR HG23 H 1 1.360 0.04 . . . . . . G 186 THR HG23 . 30930 1 294 . 1 . 1 43 43 THR C C 13 175.945 0.19 . . . . . . G 186 THR C . 30930 1 295 . 1 . 1 43 43 THR CA C 13 67.599 0.22 . . . . . . G 186 THR CA . 30930 1 296 . 1 . 1 43 43 THR CB C 13 68.462 0.15 . . . . . . G 186 THR CB . 30930 1 297 . 1 . 1 43 43 THR CG2 C 13 22.118 0.16 . . . . . . G 186 THR CG2 . 30930 1 298 . 1 . 1 43 43 THR N N 15 116.907 0.17 . . . . . . G 186 THR N . 30930 1 299 . 1 . 1 44 44 GLU C C 13 177.405 0.07 . . . . . . G 187 GLU C . 30930 1 300 . 1 . 1 44 44 GLU CA C 13 59.078 0.26 . . . . . . G 187 GLU CA . 30930 1 301 . 1 . 1 44 44 GLU CB C 13 30.365 0.13 . . . . . . G 187 GLU CB . 30930 1 302 . 1 . 1 44 44 GLU CG C 13 37.145 0.37 . . . . . . G 187 GLU CG . 30930 1 303 . 1 . 1 44 44 GLU CD C 13 182.989 0.10 . . . . . . G 187 GLU CD . 30930 1 304 . 1 . 1 44 44 GLU N N 15 118.118 0.22 . . . . . . G 187 GLU N . 30930 1 305 . 1 . 1 45 45 THR H H 1 7.765 0.00 . . . . . . G 188 THR H . 30930 1 306 . 1 . 1 45 45 THR HA H 1 3.868 0.00 . . . . . . G 188 THR HA . 30930 1 307 . 1 . 1 45 45 THR HB H 1 4.386 0.00 . . . . . . G 188 THR HB . 30930 1 308 . 1 . 1 45 45 THR HG21 H 1 1.105 0.03 . . . . . . G 188 THR HG21 . 30930 1 309 . 1 . 1 45 45 THR HG22 H 1 1.105 0.03 . . . . . . G 188 THR HG22 . 30930 1 310 . 1 . 1 45 45 THR HG23 H 1 1.105 0.03 . . . . . . G 188 THR HG23 . 30930 1 311 . 1 . 1 45 45 THR C C 13 175.898 0.11 . . . . . . G 188 THR C . 30930 1 312 . 1 . 1 45 45 THR CA C 13 63.648 0.16 . . . . . . G 188 THR CA . 30930 1 313 . 1 . 1 45 45 THR CB C 13 70.114 0.21 . . . . . . G 188 THR CB . 30930 1 314 . 1 . 1 45 45 THR CG2 C 13 21.980 0.13 . . . . . . G 188 THR CG2 . 30930 1 315 . 1 . 1 45 45 THR N N 15 111.531 0.15 . . . . . . G 188 THR N . 30930 1 316 . 1 . 1 46 46 LEU H H 1 8.632 0.00 . . . . . . G 189 LEU H . 30930 1 317 . 1 . 1 46 46 LEU C C 13 177.434 0.08 . . . . . . G 189 LEU C . 30930 1 318 . 1 . 1 46 46 LEU CA C 13 57.008 0.12 . . . . . . G 189 LEU CA . 30930 1 319 . 1 . 1 46 46 LEU CB C 13 43.013 0.12 . . . . . . G 189 LEU CB . 30930 1 320 . 1 . 1 46 46 LEU CG C 13 26.937 0.12 . . . . . . G 189 LEU CG . 30930 1 321 . 1 . 1 46 46 LEU CD1 C 13 21.958 0.11 . . . . . . G 189 LEU CD1 . 30930 1 322 . 1 . 1 46 46 LEU N N 15 120.169 0.08 . . . . . . G 189 LEU N . 30930 1 323 . 1 . 1 47 47 LEU H H 1 9.576 0.00 . . . . . . G 190 LEU H . 30930 1 324 . 1 . 1 47 47 LEU C C 13 180.564 0.20 . . . . . . G 190 LEU C . 30930 1 325 . 1 . 1 47 47 LEU CA C 13 59.446 0.11 . . . . . . G 190 LEU CA . 30930 1 326 . 1 . 1 47 47 LEU CB C 13 41.479 0.15 . . . . . . G 190 LEU CB . 30930 1 327 . 1 . 1 47 47 LEU CG C 13 27.075 0.09 . . . . . . G 190 LEU CG . 30930 1 328 . 1 . 1 47 47 LEU CD1 C 13 24.218 0.10 . . . . . . G 190 LEU CD1 . 30930 1 329 . 1 . 1 47 47 LEU N N 15 118.706 0.14 . . . . . . G 190 LEU N . 30930 1 330 . 1 . 1 48 48 VAL H H 1 8.473 0.00 . . . . . . G 191 VAL H . 30930 1 331 . 1 . 1 48 48 VAL C C 13 177.584 0.06 . . . . . . G 191 VAL C . 30930 1 332 . 1 . 1 48 48 VAL CA C 13 66.132 0.08 . . . . . . G 191 VAL CA . 30930 1 333 . 1 . 1 48 48 VAL CB C 13 31.684 0.05 . . . . . . G 191 VAL CB . 30930 1 334 . 1 . 1 48 48 VAL CG1 C 13 23.319 0.09 . . . . . . G 191 VAL CG1 . 30930 1 335 . 1 . 1 48 48 VAL CG2 C 13 21.754 0.05 . . . . . . G 191 VAL CG2 . 30930 1 336 . 1 . 1 48 48 VAL N N 15 117.210 0.09 . . . . . . G 191 VAL N . 30930 1 337 . 1 . 1 49 49 GLN C C 13 177.492 0.05 . . . . . . G 192 GLN C . 30930 1 338 . 1 . 1 49 49 GLN CA C 13 59.630 0.10 . . . . . . G 192 GLN CA . 30930 1 339 . 1 . 1 49 49 GLN CB C 13 30.151 0.18 . . . . . . G 192 GLN CB . 30930 1 340 . 1 . 1 49 49 GLN CG C 13 33.120 0.11 . . . . . . G 192 GLN CG . 30930 1 341 . 1 . 1 49 49 GLN CD C 13 179.846 0.14 . . . . . . G 192 GLN CD . 30930 1 342 . 1 . 1 49 49 GLN N N 15 117.354 0.08 . . . . . . G 192 GLN N . 30930 1 343 . 1 . 1 50 50 ASN H H 1 8.147 0.01 . . . . . . G 193 ASN H . 30930 1 344 . 1 . 1 50 50 ASN HD21 H 1 8.279 0.00 . . . . . . G 193 ASN HD21 . 30930 1 345 . 1 . 1 50 50 ASN C C 13 176.005 0.13 . . . . . . G 193 ASN C . 30930 1 346 . 1 . 1 50 50 ASN CA C 13 53.349 0.12 . . . . . . G 193 ASN CA . 30930 1 347 . 1 . 1 50 50 ASN CB C 13 38.116 0.13 . . . . . . G 193 ASN CB . 30930 1 348 . 1 . 1 50 50 ASN CG C 13 177.965 0.14 . . . . . . G 193 ASN CG . 30930 1 349 . 1 . 1 50 50 ASN N N 15 113.875 0.15 . . . . . . G 193 ASN N . 30930 1 350 . 1 . 1 50 50 ASN ND2 N 15 110.885 0.00 . . . . . . G 193 ASN ND2 . 30930 1 351 . 1 . 1 51 51 ALA H H 1 7.419 0.00 . . . . . . G 194 ALA H . 30930 1 352 . 1 . 1 51 51 ALA HA H 1 4.263 0.02 . . . . . . G 194 ALA HA . 30930 1 353 . 1 . 1 51 51 ALA HB1 H 1 1.685 0.01 . . . . . . G 194 ALA HB1 . 30930 1 354 . 1 . 1 51 51 ALA HB2 H 1 1.685 0.01 . . . . . . G 194 ALA HB2 . 30930 1 355 . 1 . 1 51 51 ALA HB3 H 1 1.685 0.01 . . . . . . G 194 ALA HB3 . 30930 1 356 . 1 . 1 51 51 ALA C C 13 175.829 0.14 . . . . . . G 194 ALA C . 30930 1 357 . 1 . 1 51 51 ALA CA C 13 52.065 0.08 . . . . . . G 194 ALA CA . 30930 1 358 . 1 . 1 51 51 ALA CB C 13 18.995 0.07 . . . . . . G 194 ALA CB . 30930 1 359 . 1 . 1 51 51 ALA N N 15 125.229 0.16 . . . . . . G 194 ALA N . 30930 1 360 . 1 . 1 52 52 ASN H H 1 9.351 0.01 . . . . . . G 195 ASN H . 30930 1 361 . 1 . 1 52 52 ASN HD21 H 1 6.822 0.00 . . . . . . G 195 ASN HD21 . 30930 1 362 . 1 . 1 52 52 ASN C C 13 173.431 0.09 . . . . . . G 195 ASN C . 30930 1 363 . 1 . 1 52 52 ASN CA C 13 51.979 0.07 . . . . . . G 195 ASN CA . 30930 1 364 . 1 . 1 52 52 ASN CB C 13 35.422 0.13 . . . . . . G 195 ASN CB . 30930 1 365 . 1 . 1 52 52 ASN CG C 13 174.876 0.10 . . . . . . G 195 ASN CG . 30930 1 366 . 1 . 1 52 52 ASN N N 15 117.926 0.18 . . . . . . G 195 ASN N . 30930 1 367 . 1 . 1 52 52 ASN ND2 N 15 111.753 0.00 . . . . . . G 195 ASN ND2 . 30930 1 368 . 1 . 1 53 53 PRO C C 13 178.371 0.06 . . . . . . G 196 PRO C . 30930 1 369 . 1 . 1 53 53 PRO CA C 13 66.553 0.09 . . . . . . G 196 PRO CA . 30930 1 370 . 1 . 1 53 53 PRO CB C 13 32.159 0.08 . . . . . . G 196 PRO CB . 30930 1 371 . 1 . 1 53 53 PRO CG C 13 28.932 0.08 . . . . . . G 196 PRO CG . 30930 1 372 . 1 . 1 53 53 PRO CD C 13 49.557 0.11 . . . . . . G 196 PRO CD . 30930 1 373 . 1 . 1 53 53 PRO N N 15 131.576 0.08 . . . . . . G 196 PRO N . 30930 1 374 . 1 . 1 54 54 ASP H H 1 7.598 0.02 . . . . . . G 197 ASP H . 30930 1 375 . 1 . 1 54 54 ASP C C 13 179.109 0.14 . . . . . . G 197 ASP C . 30930 1 376 . 1 . 1 54 54 ASP CA C 13 57.443 0.15 . . . . . . G 197 ASP CA . 30930 1 377 . 1 . 1 54 54 ASP CB C 13 42.623 0.13 . . . . . . G 197 ASP CB . 30930 1 378 . 1 . 1 54 54 ASP N N 15 115.542 0.11 . . . . . . G 197 ASP N . 30930 1 379 . 1 . 1 55 55 CYS H H 1 8.586 0.00 . . . . . . G 198 CYS H . 30930 1 380 . 1 . 1 55 55 CYS HA H 1 4.550 0.00 . . . . . . G 198 CYS HA . 30930 1 381 . 1 . 1 55 55 CYS C C 13 176.628 0.05 . . . . . . G 198 CYS C . 30930 1 382 . 1 . 1 55 55 CYS CA C 13 63.354 0.12 . . . . . . G 198 CYS CA . 30930 1 383 . 1 . 1 55 55 CYS CB C 13 28.328 0.10 . . . . . . G 198 CYS CB . 30930 1 384 . 1 . 1 55 55 CYS N N 15 115.295 0.20 . . . . . . G 198 CYS N . 30930 1 385 . 1 . 1 56 56 LYS H H 1 9.638 0.01 . . . . . . G 199 LYS H . 30930 1 386 . 1 . 1 56 56 LYS C C 13 178.314 0.08 . . . . . . G 199 LYS C . 30930 1 387 . 1 . 1 56 56 LYS CA C 13 61.908 0.10 . . . . . . G 199 LYS CA . 30930 1 388 . 1 . 1 56 56 LYS CB C 13 32.840 0.08 . . . . . . G 199 LYS CB . 30930 1 389 . 1 . 1 56 56 LYS CG C 13 26.432 0.14 . . . . . . G 199 LYS CG . 30930 1 390 . 1 . 1 56 56 LYS CD C 13 29.696 0.11 . . . . . . G 199 LYS CD . 30930 1 391 . 1 . 1 56 56 LYS CE C 13 42.264 0.20 . . . . . . G 199 LYS CE . 30930 1 392 . 1 . 1 56 56 LYS N N 15 122.253 0.24 . . . . . . G 199 LYS N . 30930 1 393 . 1 . 1 57 57 THR H H 1 7.960 0.02 . . . . . . G 200 THR H . 30930 1 394 . 1 . 1 57 57 THR HG21 H 1 1.337 0.02 . . . . . . G 200 THR HG21 . 30930 1 395 . 1 . 1 57 57 THR HG22 H 1 1.337 0.02 . . . . . . G 200 THR HG22 . 30930 1 396 . 1 . 1 57 57 THR HG23 H 1 1.337 0.02 . . . . . . G 200 THR HG23 . 30930 1 397 . 1 . 1 57 57 THR C C 13 176.672 0.14 . . . . . . G 200 THR C . 30930 1 398 . 1 . 1 57 57 THR CA C 13 66.595 0.14 . . . . . . G 200 THR CA . 30930 1 399 . 1 . 1 57 57 THR CB C 13 69.360 0.09 . . . . . . G 200 THR CB . 30930 1 400 . 1 . 1 57 57 THR CG2 C 13 21.719 0.10 . . . . . . G 200 THR CG2 . 30930 1 401 . 1 . 1 57 57 THR N N 15 112.941 0.23 . . . . . . G 200 THR N . 30930 1 402 . 1 . 1 58 58 ILE H H 1 6.627 0.00 . . . . . . G 201 ILE H . 30930 1 403 . 1 . 1 58 58 ILE HG21 H 1 0.775 0.00 . . . . . . G 201 ILE HG21 . 30930 1 404 . 1 . 1 58 58 ILE HG22 H 1 0.775 0.00 . . . . . . G 201 ILE HG22 . 30930 1 405 . 1 . 1 58 58 ILE HG23 H 1 0.775 0.00 . . . . . . G 201 ILE HG23 . 30930 1 406 . 1 . 1 58 58 ILE HD11 H 1 0.913 0.00 . . . . . . G 201 ILE HD11 . 30930 1 407 . 1 . 1 58 58 ILE HD12 H 1 0.913 0.00 . . . . . . G 201 ILE HD12 . 30930 1 408 . 1 . 1 58 58 ILE HD13 H 1 0.913 0.00 . . . . . . G 201 ILE HD13 . 30930 1 409 . 1 . 1 58 58 ILE C C 13 178.758 0.07 . . . . . . G 201 ILE C . 30930 1 410 . 1 . 1 58 58 ILE CA C 13 64.807 0.10 . . . . . . G 201 ILE CA . 30930 1 411 . 1 . 1 58 58 ILE CB C 13 38.963 0.08 . . . . . . G 201 ILE CB . 30930 1 412 . 1 . 1 58 58 ILE CG1 C 13 29.769 0.12 . . . . . . G 201 ILE CG1 . 30930 1 413 . 1 . 1 58 58 ILE CG2 C 13 18.687 0.10 . . . . . . G 201 ILE CG2 . 30930 1 414 . 1 . 1 58 58 ILE CD1 C 13 14.672 0.10 . . . . . . G 201 ILE CD1 . 30930 1 415 . 1 . 1 58 58 ILE N N 15 122.751 0.16 . . . . . . G 201 ILE N . 30930 1 416 . 1 . 1 59 59 LEU H H 1 7.947 0.00 . . . . . . G 202 LEU H . 30930 1 417 . 1 . 1 59 59 LEU C C 13 180.800 0.16 . . . . . . G 202 LEU C . 30930 1 418 . 1 . 1 59 59 LEU CA C 13 57.666 0.25 . . . . . . G 202 LEU CA . 30930 1 419 . 1 . 1 59 59 LEU CB C 13 42.306 0.12 . . . . . . G 202 LEU CB . 30930 1 420 . 1 . 1 59 59 LEU CG C 13 26.367 0.10 . . . . . . G 202 LEU CG . 30930 1 421 . 1 . 1 59 59 LEU CD1 C 13 22.877 0.11 . . . . . . G 202 LEU CD1 . 30930 1 422 . 1 . 1 59 59 LEU N N 15 119.733 0.16 . . . . . . G 202 LEU N . 30930 1 423 . 1 . 1 60 60 LYS H H 1 8.671 0.11 . . . . . . G 203 LYS H . 30930 1 424 . 1 . 1 60 60 LYS HA H 1 4.070 0.00 . . . . . . G 203 LYS HA . 30930 1 425 . 1 . 1 60 60 LYS C C 13 178.753 0.09 . . . . . . G 203 LYS C . 30930 1 426 . 1 . 1 60 60 LYS CA C 13 59.129 0.21 . . . . . . G 203 LYS CA . 30930 1 427 . 1 . 1 60 60 LYS CB C 13 32.021 0.05 . . . . . . G 203 LYS CB . 30930 1 428 . 1 . 1 60 60 LYS CG C 13 25.637 0.08 . . . . . . G 203 LYS CG . 30930 1 429 . 1 . 1 60 60 LYS CD C 13 29.239 0.01 . . . . . . G 203 LYS CD . 30930 1 430 . 1 . 1 60 60 LYS CE C 13 42.101 0.06 . . . . . . G 203 LYS CE . 30930 1 431 . 1 . 1 60 60 LYS N N 15 119.356 0.19 . . . . . . G 203 LYS N . 30930 1 432 . 1 . 1 61 61 ALA H H 1 8.429 0.00 . . . . . . G 204 ALA H . 30930 1 433 . 1 . 1 61 61 ALA HA H 1 4.247 0.02 . . . . . . G 204 ALA HA . 30930 1 434 . 1 . 1 61 61 ALA HB1 H 1 1.566 0.01 . . . . . . G 204 ALA HB1 . 30930 1 435 . 1 . 1 61 61 ALA HB2 H 1 1.566 0.01 . . . . . . G 204 ALA HB2 . 30930 1 436 . 1 . 1 61 61 ALA HB3 H 1 1.566 0.01 . . . . . . G 204 ALA HB3 . 30930 1 437 . 1 . 1 61 61 ALA C C 13 178.859 0.06 . . . . . . G 204 ALA C . 30930 1 438 . 1 . 1 61 61 ALA CA C 13 53.701 0.18 . . . . . . G 204 ALA CA . 30930 1 439 . 1 . 1 61 61 ALA CB C 13 18.569 0.09 . . . . . . G 204 ALA CB . 30930 1 440 . 1 . 1 61 61 ALA N N 15 120.318 0.09 . . . . . . G 204 ALA N . 30930 1 441 . 1 . 1 62 62 LEU H H 1 7.606 0.05 . . . . . . G 205 LEU H . 30930 1 442 . 1 . 1 62 62 LEU C C 13 178.854 0.12 . . . . . . G 205 LEU C . 30930 1 443 . 1 . 1 62 62 LEU CA C 13 56.331 0.10 . . . . . . G 205 LEU CA . 30930 1 444 . 1 . 1 62 62 LEU CB C 13 42.858 0.21 . . . . . . G 205 LEU CB . 30930 1 445 . 1 . 1 62 62 LEU CG C 13 26.427 0.13 . . . . . . G 205 LEU CG . 30930 1 446 . 1 . 1 62 62 LEU CD1 C 13 23.243 0.14 . . . . . . G 205 LEU CD1 . 30930 1 447 . 1 . 1 62 62 LEU N N 15 118.245 0.15 . . . . . . G 205 LEU N . 30930 1 448 . 1 . 1 63 63 GLY H H 1 7.591 0.00 . . . . . . G 206 GLY H . 30930 1 449 . 1 . 1 63 63 GLY C C 13 172.445 0.35 . . . . . . G 206 GLY C . 30930 1 450 . 1 . 1 63 63 GLY CA C 13 44.827 0.16 . . . . . . G 206 GLY CA . 30930 1 451 . 1 . 1 63 63 GLY N N 15 104.865 0.18 . . . . . . G 206 GLY N . 30930 1 452 . 1 . 1 64 64 PRO HA H 1 4.469 0.00 . . . . . . G 207 PRO HA . 30930 1 453 . 1 . 1 64 64 PRO HD2 H 1 3.720 0.00 . . . . . . G 207 PRO HD2 . 30930 1 454 . 1 . 1 64 64 PRO C C 13 178.436 0.13 . . . . . . G 207 PRO C . 30930 1 455 . 1 . 1 64 64 PRO CA C 13 63.927 0.24 . . . . . . G 207 PRO CA . 30930 1 456 . 1 . 1 64 64 PRO CB C 13 32.150 0.15 . . . . . . G 207 PRO CB . 30930 1 457 . 1 . 1 64 64 PRO CG C 13 27.429 0.18 . . . . . . G 207 PRO CG . 30930 1 458 . 1 . 1 64 64 PRO CD C 13 50.082 0.16 . . . . . . G 207 PRO CD . 30930 1 459 . 1 . 1 64 64 PRO N N 15 132.978 0.12 . . . . . . G 207 PRO N . 30930 1 460 . 1 . 1 65 65 GLY H H 1 8.822 0.00 . . . . . . G 208 GLY H . 30930 1 461 . 1 . 1 65 65 GLY C C 13 175.040 0.24 . . . . . . G 208 GLY C . 30930 1 462 . 1 . 1 65 65 GLY CA C 13 45.470 0.11 . . . . . . G 208 GLY CA . 30930 1 463 . 1 . 1 65 65 GLY N N 15 108.515 0.25 . . . . . . G 208 GLY N . 30930 1 464 . 1 . 1 66 66 ALA H H 1 6.879 0.00 . . . . . . G 209 ALA H . 30930 1 465 . 1 . 1 66 66 ALA HA H 1 4.573 0.00 . . . . . . G 209 ALA HA . 30930 1 466 . 1 . 1 66 66 ALA HB1 H 1 1.393 0.02 . . . . . . G 209 ALA HB1 . 30930 1 467 . 1 . 1 66 66 ALA HB2 H 1 1.393 0.02 . . . . . . G 209 ALA HB2 . 30930 1 468 . 1 . 1 66 66 ALA HB3 H 1 1.393 0.02 . . . . . . G 209 ALA HB3 . 30930 1 469 . 1 . 1 66 66 ALA C C 13 178.173 0.12 . . . . . . G 209 ALA C . 30930 1 470 . 1 . 1 66 66 ALA CA C 13 52.613 0.12 . . . . . . G 209 ALA CA . 30930 1 471 . 1 . 1 66 66 ALA CB C 13 20.289 0.15 . . . . . . G 209 ALA CB . 30930 1 472 . 1 . 1 66 66 ALA N N 15 123.525 0.23 . . . . . . G 209 ALA N . 30930 1 473 . 1 . 1 67 67 THR H H 1 8.832 0.01 . . . . . . G 210 THR H . 30930 1 474 . 1 . 1 67 67 THR HB H 1 4.470 0.00 . . . . . . G 210 THR HB . 30930 1 475 . 1 . 1 67 67 THR HG21 H 1 1.434 0.01 . . . . . . G 210 THR HG21 . 30930 1 476 . 1 . 1 67 67 THR HG22 H 1 1.434 0.01 . . . . . . G 210 THR HG22 . 30930 1 477 . 1 . 1 67 67 THR HG23 H 1 1.434 0.01 . . . . . . G 210 THR HG23 . 30930 1 478 . 1 . 1 67 67 THR C C 13 175.559 0.17 . . . . . . G 210 THR C . 30930 1 479 . 1 . 1 67 67 THR CA C 13 60.621 0.15 . . . . . . G 210 THR CA . 30930 1 480 . 1 . 1 67 67 THR CB C 13 71.503 0.07 . . . . . . G 210 THR CB . 30930 1 481 . 1 . 1 67 67 THR CG2 C 13 22.213 0.28 . . . . . . G 210 THR CG2 . 30930 1 482 . 1 . 1 67 67 THR N N 15 113.916 0.18 . . . . . . G 210 THR N . 30930 1 483 . 1 . 1 68 68 LEU H H 1 9.076 0.00 . . . . . . G 211 LEU H . 30930 1 484 . 1 . 1 68 68 LEU C C 13 179.478 0.09 . . . . . . G 211 LEU C . 30930 1 485 . 1 . 1 68 68 LEU CA C 13 58.271 0.13 . . . . . . G 211 LEU CA . 30930 1 486 . 1 . 1 68 68 LEU CB C 13 41.313 0.12 . . . . . . G 211 LEU CB . 30930 1 487 . 1 . 1 68 68 LEU CG C 13 27.604 0.37 . . . . . . G 211 LEU CG . 30930 1 488 . 1 . 1 68 68 LEU CD1 C 13 25.567 0.06 . . . . . . G 211 LEU CD1 . 30930 1 489 . 1 . 1 68 68 LEU CD2 C 13 23.265 0.06 . . . . . . G 211 LEU CD2 . 30930 1 490 . 1 . 1 68 68 LEU N N 15 123.095 0.24 . . . . . . G 211 LEU N . 30930 1 491 . 1 . 1 69 69 GLU H H 1 8.672 0.03 . . . . . . G 212 GLU H . 30930 1 492 . 1 . 1 69 69 GLU C C 13 179.558 0.08 . . . . . . G 212 GLU C . 30930 1 493 . 1 . 1 69 69 GLU CA C 13 60.819 0.28 . . . . . . G 212 GLU CA . 30930 1 494 . 1 . 1 69 69 GLU CB C 13 28.720 0.24 . . . . . . G 212 GLU CB . 30930 1 495 . 1 . 1 69 69 GLU CG C 13 37.466 0.22 . . . . . . G 212 GLU CG . 30930 1 496 . 1 . 1 69 69 GLU CD C 13 184.046 0.13 . . . . . . G 212 GLU CD . 30930 1 497 . 1 . 1 69 69 GLU N N 15 118.316 0.22 . . . . . . G 212 GLU N . 30930 1 498 . 1 . 1 70 70 GLU H H 1 7.168 0.00 . . . . . . G 213 GLU H . 30930 1 499 . 1 . 1 70 70 GLU HA H 1 4.092 0.00 . . . . . . G 213 GLU HA . 30930 1 500 . 1 . 1 70 70 GLU C C 13 180.868 0.04 . . . . . . G 213 GLU C . 30930 1 501 . 1 . 1 70 70 GLU CA C 13 59.474 0.16 . . . . . . G 213 GLU CA . 30930 1 502 . 1 . 1 70 70 GLU CB C 13 29.785 0.05 . . . . . . G 213 GLU CB . 30930 1 503 . 1 . 1 70 70 GLU CG C 13 37.678 0.15 . . . . . . G 213 GLU CG . 30930 1 504 . 1 . 1 70 70 GLU CD C 13 184.173 0.09 . . . . . . G 213 GLU CD . 30930 1 505 . 1 . 1 70 70 GLU N N 15 120.465 0.17 . . . . . . G 213 GLU N . 30930 1 506 . 1 . 1 71 71 MET H H 1 9.259 0.00 . . . . . . G 214 MET H . 30930 1 507 . 1 . 1 71 71 MET C C 13 177.626 0.02 . . . . . . G 214 MET C . 30930 1 508 . 1 . 1 71 71 MET CA C 13 60.435 0.09 . . . . . . G 214 MET CA . 30930 1 509 . 1 . 1 71 71 MET CB C 13 32.594 0.30 . . . . . . G 214 MET CB . 30930 1 510 . 1 . 1 71 71 MET CG C 13 30.319 0.15 . . . . . . G 214 MET CG . 30930 1 511 . 1 . 1 71 71 MET N N 15 120.856 0.17 . . . . . . G 214 MET N . 30930 1 512 . 1 . 1 72 72 MET H H 1 8.098 0.03 . . . . . . G 215 MET H . 30930 1 513 . 1 . 1 72 72 MET C C 13 180.587 0.09 . . . . . . G 215 MET C . 30930 1 514 . 1 . 1 72 72 MET CA C 13 59.556 0.12 . . . . . . G 215 MET CA . 30930 1 515 . 1 . 1 72 72 MET CB C 13 34.151 0.05 . . . . . . G 215 MET CB . 30930 1 516 . 1 . 1 72 72 MET CG C 13 30.332 0.20 . . . . . . G 215 MET CG . 30930 1 517 . 1 . 1 72 72 MET N N 15 117.287 0.11 . . . . . . G 215 MET N . 30930 1 518 . 1 . 1 73 73 THR H H 1 8.629 0.00 . . . . . . G 216 THR H . 30930 1 519 . 1 . 1 73 73 THR HB H 1 4.077 0.01 . . . . . . G 216 THR HB . 30930 1 520 . 1 . 1 73 73 THR HG21 H 1 1.338 0.02 . . . . . . G 216 THR HG21 . 30930 1 521 . 1 . 1 73 73 THR HG22 H 1 1.338 0.02 . . . . . . G 216 THR HG22 . 30930 1 522 . 1 . 1 73 73 THR HG23 H 1 1.338 0.02 . . . . . . G 216 THR HG23 . 30930 1 523 . 1 . 1 73 73 THR C C 13 177.198 0.11 . . . . . . G 216 THR C . 30930 1 524 . 1 . 1 73 73 THR CA C 13 67.264 0.09 . . . . . . G 216 THR CA . 30930 1 525 . 1 . 1 73 73 THR CB C 13 69.127 0.16 . . . . . . G 216 THR CB . 30930 1 526 . 1 . 1 73 73 THR CG2 C 13 22.214 0.05 . . . . . . G 216 THR CG2 . 30930 1 527 . 1 . 1 73 73 THR N N 15 118.315 0.34 . . . . . . G 216 THR N . 30930 1 528 . 1 . 1 74 74 ALA H H 1 7.969 0.00 . . . . . . G 217 ALA H . 30930 1 529 . 1 . 1 74 74 ALA HA H 1 4.131 0.03 . . . . . . G 217 ALA HA . 30930 1 530 . 1 . 1 74 74 ALA HB1 H 1 1.475 0.01 . . . . . . G 217 ALA HB1 . 30930 1 531 . 1 . 1 74 74 ALA HB2 H 1 1.475 0.01 . . . . . . G 217 ALA HB2 . 30930 1 532 . 1 . 1 74 74 ALA HB3 H 1 1.475 0.01 . . . . . . G 217 ALA HB3 . 30930 1 533 . 1 . 1 74 74 ALA C C 13 180.626 0.17 . . . . . . G 217 ALA C . 30930 1 534 . 1 . 1 74 74 ALA CA C 13 55.157 0.14 . . . . . . G 217 ALA CA . 30930 1 535 . 1 . 1 74 74 ALA CB C 13 19.322 0.23 . . . . . . G 217 ALA CB . 30930 1 536 . 1 . 1 74 74 ALA N N 15 122.744 0.39 . . . . . . G 217 ALA N . 30930 1 537 . 1 . 1 75 75 CYS H H 1 7.429 0.00 . . . . . . G 218 CYS H . 30930 1 538 . 1 . 1 75 75 CYS C C 13 176.164 0.25 . . . . . . G 218 CYS C . 30930 1 539 . 1 . 1 75 75 CYS CA C 13 59.892 0.10 . . . . . . G 218 CYS CA . 30930 1 540 . 1 . 1 75 75 CYS CB C 13 28.783 0.11 . . . . . . G 218 CYS CB . 30930 1 541 . 1 . 1 75 75 CYS N N 15 111.298 0.22 . . . . . . G 218 CYS N . 30930 1 542 . 1 . 1 76 76 GLN H H 1 7.691 0.01 . . . . . . G 219 GLN H . 30930 1 543 . 1 . 1 76 76 GLN C C 13 173.773 0.10 . . . . . . G 219 GLN C . 30930 1 544 . 1 . 1 76 76 GLN CA C 13 59.685 0.16 . . . . . . G 219 GLN CA . 30930 1 545 . 1 . 1 76 76 GLN CB C 13 29.852 0.14 . . . . . . G 219 GLN CB . 30930 1 546 . 1 . 1 76 76 GLN CG C 13 34.120 0.14 . . . . . . G 219 GLN CG . 30930 1 547 . 1 . 1 76 76 GLN CD C 13 176.399 0.14 . . . . . . G 219 GLN CD . 30930 1 548 . 1 . 1 76 76 GLN N N 15 125.919 0.17 . . . . . . G 219 GLN N . 30930 1 549 . 1 . 1 77 77 GLY H H 1 8.784 0.01 . . . . . . G 220 GLY H . 30930 1 550 . 1 . 1 77 77 GLY HA3 H 1 3.438 0.00 . . . . . . G 220 GLY HA3 . 30930 1 551 . 1 . 1 77 77 GLY C C 13 176.628 0.10 . . . . . . G 220 GLY C . 30930 1 552 . 1 . 1 77 77 GLY CA C 13 43.937 0.14 . . . . . . G 220 GLY CA . 30930 1 553 . 1 . 1 77 77 GLY N N 15 98.264 0.16 . . . . . . G 220 GLY N . 30930 1 554 . 1 . 1 78 78 VAL H H 1 7.268 0.05 . . . . . . G 221 VAL H . 30930 1 555 . 1 . 1 78 78 VAL HA H 1 4.041 0.00 . . . . . . G 221 VAL HA . 30930 1 556 . 1 . 1 78 78 VAL C C 13 177.569 0.20 . . . . . . G 221 VAL C . 30930 1 557 . 1 . 1 78 78 VAL CA C 13 64.939 0.12 . . . . . . G 221 VAL CA . 30930 1 558 . 1 . 1 78 78 VAL CB C 13 30.589 0.12 . . . . . . G 221 VAL CB . 30930 1 559 . 1 . 1 78 78 VAL CG1 C 13 23.214 0.11 . . . . . . G 221 VAL CG1 . 30930 1 560 . 1 . 1 78 78 VAL CG2 C 13 21.867 0.13 . . . . . . G 221 VAL CG2 . 30930 1 561 . 1 . 1 78 78 VAL N N 15 123.245 0.15 . . . . . . G 221 VAL N . 30930 1 562 . 1 . 1 79 79 GLY H H 1 8.805 0.00 . . . . . . G 222 GLY H . 30930 1 563 . 1 . 1 79 79 GLY C C 13 174.553 0.04 . . . . . . G 222 GLY C . 30930 1 564 . 1 . 1 79 79 GLY CA C 13 45.590 0.14 . . . . . . G 222 GLY CA . 30930 1 565 . 1 . 1 79 79 GLY N N 15 119.108 0.07 . . . . . . G 222 GLY N . 30930 1 566 . 1 . 1 80 80 GLY H H 1 8.762 0.00 . . . . . . G 223 GLY H . 30930 1 567 . 1 . 1 80 80 GLY C C 13 171.478 0.09 . . . . . . G 223 GLY C . 30930 1 568 . 1 . 1 80 80 GLY CA C 13 44.798 0.16 . . . . . . G 223 GLY CA . 30930 1 569 . 1 . 1 80 80 GLY N N 15 108.387 0.10 . . . . . . G 223 GLY N . 30930 1 570 . 1 . 1 81 81 PRO HG2 H 1 1.988 0.01 . . . . . . G 224 PRO HG2 . 30930 1 571 . 1 . 1 81 81 PRO HD2 H 1 3.872 0.00 . . . . . . G 224 PRO HD2 . 30930 1 572 . 1 . 1 81 81 PRO C C 13 179.514 0.09 . . . . . . G 224 PRO C . 30930 1 573 . 1 . 1 81 81 PRO CA C 13 66.349 0.16 . . . . . . G 224 PRO CA . 30930 1 574 . 1 . 1 81 81 PRO CB C 13 32.408 0.17 . . . . . . G 224 PRO CB . 30930 1 575 . 1 . 1 81 81 PRO CG C 13 28.172 0.06 . . . . . . G 224 PRO CG . 30930 1 576 . 1 . 1 81 81 PRO CD C 13 49.576 0.14 . . . . . . G 224 PRO CD . 30930 1 577 . 1 . 1 81 81 PRO N N 15 132.625 0.08 . . . . . . G 224 PRO N . 30930 1 578 . 1 . 1 82 82 GLY H H 1 9.892 0.01 . . . . . . G 225 GLY H . 30930 1 579 . 1 . 1 82 82 GLY HA3 H 1 3.814 0.00 . . . . . . G 225 GLY HA3 . 30930 1 580 . 1 . 1 82 82 GLY C C 13 175.998 0.07 . . . . . . G 225 GLY C . 30930 1 581 . 1 . 1 82 82 GLY CA C 13 47.409 0.08 . . . . . . G 225 GLY CA . 30930 1 582 . 1 . 1 82 82 GLY N N 15 109.938 0.13 . . . . . . G 225 GLY N . 30930 1 583 . 1 . 1 83 83 HIS H H 1 9.159 0.00 . . . . . . G 226 HIS H . 30930 1 584 . 1 . 1 83 83 HIS HA H 1 4.193 0.01 . . . . . . G 226 HIS HA . 30930 1 585 . 1 . 1 83 83 HIS HB3 H 1 3.088 0.03 . . . . . . G 226 HIS HB3 . 30930 1 586 . 1 . 1 83 83 HIS HD2 H 1 7.038 0.00 . . . . . . G 226 HIS HD2 . 30930 1 587 . 1 . 1 83 83 HIS HE1 H 1 7.527 0.18 . . . . . . G 226 HIS HE1 . 30930 1 588 . 1 . 1 83 83 HIS HE2 H 1 12.251 0.00 . . . . . . G 226 HIS HE2 . 30930 1 589 . 1 . 1 83 83 HIS C C 13 176.897 0.09 . . . . . . G 226 HIS C . 30930 1 590 . 1 . 1 83 83 HIS CA C 13 61.213 0.16 . . . . . . G 226 HIS CA . 30930 1 591 . 1 . 1 83 83 HIS CB C 13 32.689 0.20 . . . . . . G 226 HIS CB . 30930 1 592 . 1 . 1 83 83 HIS CG C 13 138.377 0.15 . . . . . . G 226 HIS CG . 30930 1 593 . 1 . 1 83 83 HIS CD2 C 13 118.161 0.16 . . . . . . G 226 HIS CD2 . 30930 1 594 . 1 . 1 83 83 HIS CE1 C 13 137.406 0.16 . . . . . . G 226 HIS CE1 . 30930 1 595 . 1 . 1 83 83 HIS N N 15 125.639 0.39 . . . . . . G 226 HIS N . 30930 1 596 . 1 . 1 83 83 HIS ND1 N 15 253.800 0.00 . . . . . . G 226 HIS ND1 . 30930 1 597 . 1 . 1 83 83 HIS NE2 N 15 167.700 0.00 . . . . . . G 226 HIS NE2 . 30930 1 598 . 1 . 1 84 84 LYS H H 1 8.729 0.02 . . . . . . G 227 LYS H . 30930 1 599 . 1 . 1 84 84 LYS HA H 1 4.703 0.00 . . . . . . G 227 LYS HA . 30930 1 600 . 1 . 1 84 84 LYS HD3 H 1 1.246 0.00 . . . . . . G 227 LYS HD3 . 30930 1 601 . 1 . 1 84 84 LYS C C 13 179.302 0.06 . . . . . . G 227 LYS C . 30930 1 602 . 1 . 1 84 84 LYS CA C 13 60.449 0.21 . . . . . . G 227 LYS CA . 30930 1 603 . 1 . 1 84 84 LYS CB C 13 33.025 0.16 . . . . . . G 227 LYS CB . 30930 1 604 . 1 . 1 84 84 LYS CG C 13 25.641 0.08 . . . . . . G 227 LYS CG . 30930 1 605 . 1 . 1 84 84 LYS CD C 13 29.203 0.27 . . . . . . G 227 LYS CD . 30930 1 606 . 1 . 1 84 84 LYS CE C 13 43.880 0.24 . . . . . . G 227 LYS CE . 30930 1 607 . 1 . 1 84 84 LYS N N 15 117.739 0.07 . . . . . . G 227 LYS N . 30930 1 608 . 1 . 1 85 85 ALA H H 1 8.715 0.00 . . . . . . G 228 ALA H . 30930 1 609 . 1 . 1 85 85 ALA HA H 1 3.994 0.00 . . . . . . G 228 ALA HA . 30930 1 610 . 1 . 1 85 85 ALA HB1 H 1 1.499 0.00 . . . . . . G 228 ALA HB1 . 30930 1 611 . 1 . 1 85 85 ALA HB2 H 1 1.499 0.00 . . . . . . G 228 ALA HB2 . 30930 1 612 . 1 . 1 85 85 ALA HB3 H 1 1.499 0.00 . . . . . . G 228 ALA HB3 . 30930 1 613 . 1 . 1 85 85 ALA C C 13 178.236 0.07 . . . . . . G 228 ALA C . 30930 1 614 . 1 . 1 85 85 ALA CA C 13 55.059 0.07 . . . . . . G 228 ALA CA . 30930 1 615 . 1 . 1 85 85 ALA CB C 13 19.663 0.14 . . . . . . G 228 ALA CB . 30930 1 616 . 1 . 1 85 85 ALA N N 15 118.724 0.18 . . . . . . G 228 ALA N . 30930 1 617 . 1 . 1 86 86 ARG H H 1 7.583 0.05 . . . . . . G 229 ARG H . 30930 1 618 . 1 . 1 86 86 ARG C C 13 179.836 0.12 . . . . . . G 229 ARG C . 30930 1 619 . 1 . 1 86 86 ARG CA C 13 59.931 0.21 . . . . . . G 229 ARG CA . 30930 1 620 . 1 . 1 86 86 ARG CB C 13 30.064 0.28 . . . . . . G 229 ARG CB . 30930 1 621 . 1 . 1 86 86 ARG CG C 13 27.754 0.18 . . . . . . G 229 ARG CG . 30930 1 622 . 1 . 1 86 86 ARG CD C 13 43.539 0.06 . . . . . . G 229 ARG CD . 30930 1 623 . 1 . 1 86 86 ARG CZ C 13 160.781 0.00 . . . . . . G 229 ARG CZ . 30930 1 624 . 1 . 1 86 86 ARG N N 15 117.991 0.09 . . . . . . G 229 ARG N . 30930 1 625 . 1 . 1 87 87 VAL H H 1 8.161 0.02 . . . . . . G 230 VAL H . 30930 1 626 . 1 . 1 87 87 VAL HA H 1 4.298 0.00 . . . . . . G 230 VAL HA . 30930 1 627 . 1 . 1 87 87 VAL C C 13 178.245 0.09 . . . . . . G 230 VAL C . 30930 1 628 . 1 . 1 87 87 VAL CA C 13 67.176 0.18 . . . . . . G 230 VAL CA . 30930 1 629 . 1 . 1 87 87 VAL CB C 13 30.844 0.20 . . . . . . G 230 VAL CB . 30930 1 630 . 1 . 1 87 87 VAL CG1 C 13 24.811 0.41 . . . . . . G 230 VAL CG1 . 30930 1 631 . 1 . 1 87 87 VAL CG2 C 13 22.046 0.15 . . . . . . G 230 VAL CG2 . 30930 1 632 . 1 . 1 87 87 VAL N N 15 124.153 0.11 . . . . . . G 230 VAL N . 30930 1 633 . 1 . 1 88 88 LEU H H 1 7.545 0.02 . . . . . . G 231 LEU H . 30930 1 634 . 1 . 1 88 88 LEU HA H 1 4.660 0.00 . . . . . . G 231 LEU HA . 30930 1 635 . 1 . 1 88 88 LEU C C 13 178.149 0.00 . . . . . . G 231 LEU C . 30930 1 636 . 1 . 1 88 88 LEU CA C 13 57.446 0.09 . . . . . . G 231 LEU CA . 30930 1 637 . 1 . 1 88 88 LEU CB C 13 42.957 0.01 . . . . . . G 231 LEU CB . 30930 1 638 . 1 . 1 88 88 LEU N N 15 122.279 0.08 . . . . . . G 231 LEU N . 30930 1 639 . 1 . 1 89 89 ALA H H 1 8.600 0.00 . . . . . . G 232 ALA H . 30930 1 640 . 1 . 1 89 89 ALA HB1 H 1 1.414 0.00 . . . . . . G 232 ALA HB1 . 30930 1 641 . 1 . 1 89 89 ALA HB2 H 1 1.414 0.00 . . . . . . G 232 ALA HB2 . 30930 1 642 . 1 . 1 89 89 ALA HB3 H 1 1.414 0.00 . . . . . . G 232 ALA HB3 . 30930 1 643 . 1 . 1 89 89 ALA C C 13 180.426 0.04 . . . . . . G 232 ALA C . 30930 1 644 . 1 . 1 89 89 ALA CA C 13 56.062 0.11 . . . . . . G 232 ALA CA . 30930 1 645 . 1 . 1 89 89 ALA CB C 13 18.917 0.09 . . . . . . G 232 ALA CB . 30930 1 646 . 1 . 1 89 89 ALA N N 15 122.577 0.15 . . . . . . G 232 ALA N . 30930 1 647 . 1 . 1 90 90 GLU H H 1 7.858 0.00 . . . . . . G 233 GLU H . 30930 1 648 . 1 . 1 90 90 GLU HA H 1 4.022 0.01 . . . . . . G 233 GLU HA . 30930 1 649 . 1 . 1 90 90 GLU C C 13 179.880 0.24 . . . . . . G 233 GLU C . 30930 1 650 . 1 . 1 90 90 GLU CA C 13 59.661 0.11 . . . . . . G 233 GLU CA . 30930 1 651 . 1 . 1 90 90 GLU CB C 13 29.602 0.08 . . . . . . G 233 GLU CB . 30930 1 652 . 1 . 1 90 90 GLU CG C 13 36.702 0.14 . . . . . . G 233 GLU CG . 30930 1 653 . 1 . 1 90 90 GLU CD C 13 183.513 0.09 . . . . . . G 233 GLU CD . 30930 1 654 . 1 . 1 90 90 GLU N N 15 117.866 0.16 . . . . . . G 233 GLU N . 30930 1 655 . 1 . 1 91 91 ALA H H 1 8.665 0.00 . . . . . . G 234 ALA H . 30930 1 656 . 1 . 1 91 91 ALA HA H 1 4.201 0.00 . . . . . . G 234 ALA HA . 30930 1 657 . 1 . 1 91 91 ALA HB1 H 1 1.499 0.00 . . . . . . G 234 ALA HB1 . 30930 1 658 . 1 . 1 91 91 ALA HB2 H 1 1.499 0.00 . . . . . . G 234 ALA HB2 . 30930 1 659 . 1 . 1 91 91 ALA HB3 H 1 1.499 0.00 . . . . . . G 234 ALA HB3 . 30930 1 660 . 1 . 1 91 91 ALA C C 13 181.021 0.07 . . . . . . G 234 ALA C . 30930 1 661 . 1 . 1 91 91 ALA CA C 13 55.312 0.18 . . . . . . G 234 ALA CA . 30930 1 662 . 1 . 1 91 91 ALA CB C 13 18.936 0.11 . . . . . . G 234 ALA CB . 30930 1 663 . 1 . 1 91 91 ALA N N 15 122.584 0.09 . . . . . . G 234 ALA N . 30930 1 664 . 1 . 1 92 92 MET H H 1 8.617 0.00 . . . . . . G 235 MET H . 30930 1 665 . 1 . 1 92 92 MET HA H 1 4.072 0.04 . . . . . . G 235 MET HA . 30930 1 666 . 1 . 1 92 92 MET C C 13 178.813 0.00 . . . . . . G 235 MET C . 30930 1 667 . 1 . 1 92 92 MET CA C 13 56.171 0.17 . . . . . . G 235 MET CA . 30930 1 668 . 1 . 1 92 92 MET CB C 13 32.868 0.21 . . . . . . G 235 MET CB . 30930 1 669 . 1 . 1 92 92 MET CG C 13 31.226 0.18 . . . . . . G 235 MET CG . 30930 1 670 . 1 . 1 92 92 MET N N 15 115.591 0.27 . . . . . . G 235 MET N . 30930 1 671 . 1 . 1 93 93 SER H H 1 8.862 0.00 . . . . . . G 236 SER H . 30930 1 672 . 1 . 1 93 93 SER C C 13 176.204 0.00 . . . . . . G 236 SER C . 30930 1 673 . 1 . 1 93 93 SER CA C 13 56.783 0.12 . . . . . . G 236 SER CA . 30930 1 674 . 1 . 1 93 93 SER CB C 13 63.402 0.12 . . . . . . G 236 SER CB . 30930 1 675 . 1 . 1 93 93 SER N N 15 115.996 0.12 . . . . . . G 236 SER N . 30930 1 676 . 1 . 1 94 94 GLN H H 1 6.743 0.00 . . . . . . G 237 GLN H . 30930 1 677 . 1 . 1 94 94 GLN C C 13 179.598 0.09 . . . . . . G 237 GLN C . 30930 1 678 . 1 . 1 94 94 GLN CA C 13 59.896 0.16 . . . . . . G 237 GLN CA . 30930 1 679 . 1 . 1 94 94 GLN CB C 13 29.991 0.21 . . . . . . G 237 GLN CB . 30930 1 680 . 1 . 1 94 94 GLN N N 15 118.160 0.17 . . . . . . G 237 GLN N . 30930 1 681 . 1 . 1 95 95 VAL H H 1 8.258 0.00 . . . . . . G 238 VAL H . 30930 1 682 . 1 . 1 95 95 VAL C C 13 179.848 0.03 . . . . . . G 238 VAL C . 30930 1 683 . 1 . 1 95 95 VAL CA C 13 65.512 0.13 . . . . . . G 238 VAL CA . 30930 1 684 . 1 . 1 95 95 VAL CB C 13 31.289 0.09 . . . . . . G 238 VAL CB . 30930 1 685 . 1 . 1 95 95 VAL CG1 C 13 21.372 0.05 . . . . . . G 238 VAL CG1 . 30930 1 686 . 1 . 1 95 95 VAL CG2 C 13 20.675 0.08 . . . . . . G 238 VAL CG2 . 30930 1 687 . 1 . 1 95 95 VAL N N 15 115.897 0.19 . . . . . . G 238 VAL N . 30930 1 688 . 1 . 1 96 96 THR H H 1 7.680 0.00 . . . . . . G 239 THR H . 30930 1 689 . 1 . 1 96 96 THR HG21 H 1 1.210 0.00 . . . . . . G 239 THR HG21 . 30930 1 690 . 1 . 1 96 96 THR HG22 H 1 1.210 0.00 . . . . . . G 239 THR HG22 . 30930 1 691 . 1 . 1 96 96 THR HG23 H 1 1.210 0.00 . . . . . . G 239 THR HG23 . 30930 1 692 . 1 . 1 96 96 THR C C 13 174.572 0.00 . . . . . . G 239 THR C . 30930 1 693 . 1 . 1 96 96 THR CA C 13 62.394 0.20 . . . . . . G 239 THR CA . 30930 1 694 . 1 . 1 96 96 THR CB C 13 69.771 0.30 . . . . . . G 239 THR CB . 30930 1 695 . 1 . 1 96 96 THR CG2 C 13 22.642 0.00 . . . . . . G 239 THR CG2 . 30930 1 696 . 1 . 1 96 96 THR N N 15 123.809 0.04 . . . . . . G 239 THR N . 30930 1 697 . 1 . 1 97 97 ASN H H 1 8.664 0.02 . . . . . . G 240 ASN H . 30930 1 698 . 1 . 1 97 97 ASN HD21 H 1 7.543 0.00 . . . . . . G 240 ASN HD21 . 30930 1 699 . 1 . 1 97 97 ASN C C 13 176.571 0.02 . . . . . . G 240 ASN C . 30930 1 700 . 1 . 1 97 97 ASN CA C 13 56.573 0.13 . . . . . . G 240 ASN CA . 30930 1 701 . 1 . 1 97 97 ASN CB C 13 37.517 0.17 . . . . . . G 240 ASN CB . 30930 1 702 . 1 . 1 97 97 ASN N N 15 115.549 0.32 . . . . . . G 240 ASN N . 30930 1 703 . 1 . 1 97 97 ASN ND2 N 15 112.434 0.00 . . . . . . G 240 ASN ND2 . 30930 1 704 . 1 . 1 98 98 THR H H 1 8.062 0.00 . . . . . . G 241 THR H . 30930 1 705 . 1 . 1 98 98 THR HG21 H 1 1.070 0.00 . . . . . . G 241 THR HG21 . 30930 1 706 . 1 . 1 98 98 THR HG22 H 1 1.070 0.00 . . . . . . G 241 THR HG22 . 30930 1 707 . 1 . 1 98 98 THR HG23 H 1 1.070 0.00 . . . . . . G 241 THR HG23 . 30930 1 708 . 1 . 1 98 98 THR C C 13 174.567 0.00 . . . . . . G 241 THR C . 30930 1 709 . 1 . 1 98 98 THR CA C 13 62.352 0.03 . . . . . . G 241 THR CA . 30930 1 710 . 1 . 1 98 98 THR CB C 13 69.915 0.25 . . . . . . G 241 THR CB . 30930 1 711 . 1 . 1 98 98 THR N N 15 114.522 0.23 . . . . . . G 241 THR N . 30930 1 712 . 1 . 1 99 99 ALA H H 1 7.130 0.16 . . . . . . G 242 ALA H . 30930 1 713 . 1 . 1 99 99 ALA HA H 1 4.479 0.00 . . . . . . G 242 ALA HA . 30930 1 714 . 1 . 1 99 99 ALA HB1 H 1 1.443 0.02 . . . . . . G 242 ALA HB1 . 30930 1 715 . 1 . 1 99 99 ALA HB2 H 1 1.443 0.02 . . . . . . G 242 ALA HB2 . 30930 1 716 . 1 . 1 99 99 ALA HB3 H 1 1.443 0.02 . . . . . . G 242 ALA HB3 . 30930 1 717 . 1 . 1 99 99 ALA C C 13 177.946 0.08 . . . . . . G 242 ALA C . 30930 1 718 . 1 . 1 99 99 ALA CA C 13 52.701 0.14 . . . . . . G 242 ALA CA . 30930 1 719 . 1 . 1 99 99 ALA CB C 13 19.703 0.07 . . . . . . G 242 ALA CB . 30930 1 720 . 1 . 1 99 99 ALA N N 15 118.316 0.25 . . . . . . G 242 ALA N . 30930 1 721 . 1 . 1 100 100 THR HA H 1 3.688 0.00 . . . . . . G 243 THR HA . 30930 1 722 . 1 . 1 100 100 THR HG21 H 1 1.025 0.01 . . . . . . G 243 THR HG21 . 30930 1 723 . 1 . 1 100 100 THR HG22 H 1 1.025 0.01 . . . . . . G 243 THR HG22 . 30930 1 724 . 1 . 1 100 100 THR HG23 H 1 1.025 0.01 . . . . . . G 243 THR HG23 . 30930 1 725 . 1 . 1 100 100 THR C C 13 177.521 0.00 . . . . . . G 243 THR C . 30930 1 726 . 1 . 1 100 100 THR CA C 13 63.161 0.13 . . . . . . G 243 THR CA . 30930 1 727 . 1 . 1 100 100 THR CB C 13 70.777 0.15 . . . . . . G 243 THR CB . 30930 1 728 . 1 . 1 100 100 THR CG2 C 13 21.782 0.15 . . . . . . G 243 THR CG2 . 30930 1 729 . 1 . 1 100 100 THR N N 15 114.633 0.05 . . . . . . G 243 THR N . 30930 1 730 . 1 . 1 101 101 ILE H H 1 9.288 0.00 . . . . . . G 244 ILE H . 30930 1 731 . 1 . 1 101 101 ILE HG21 H 1 0.928 0.00 . . . . . . G 244 ILE HG21 . 30930 1 732 . 1 . 1 101 101 ILE HG22 H 1 0.928 0.00 . . . . . . G 244 ILE HG22 . 30930 1 733 . 1 . 1 101 101 ILE HG23 H 1 0.928 0.00 . . . . . . G 244 ILE HG23 . 30930 1 734 . 1 . 1 101 101 ILE HD11 H 1 0.878 0.00 . . . . . . G 244 ILE HD11 . 30930 1 735 . 1 . 1 101 101 ILE HD12 H 1 0.878 0.00 . . . . . . G 244 ILE HD12 . 30930 1 736 . 1 . 1 101 101 ILE HD13 H 1 0.878 0.00 . . . . . . G 244 ILE HD13 . 30930 1 737 . 1 . 1 101 101 ILE C C 13 172.097 0.00 . . . . . . G 244 ILE C . 30930 1 738 . 1 . 1 101 101 ILE CA C 13 61.182 0.24 . . . . . . G 244 ILE CA . 30930 1 739 . 1 . 1 101 101 ILE CB C 13 38.680 0.05 . . . . . . G 244 ILE CB . 30930 1 740 . 1 . 1 101 101 ILE CG1 C 13 27.584 0.15 . . . . . . G 244 ILE CG1 . 30930 1 741 . 1 . 1 101 101 ILE CG2 C 13 17.680 0.07 . . . . . . G 244 ILE CG2 . 30930 1 742 . 1 . 1 101 101 ILE CD1 C 13 13.106 0.12 . . . . . . G 244 ILE CD1 . 30930 1 743 . 1 . 1 101 101 ILE N N 15 124.226 0.14 . . . . . . G 244 ILE N . 30930 1 744 . 7 . 2 1 1 IHP H1 H 1 4.884 0.00 . . . . . . J 301 IHP H1 . 30930 1 745 . 7 . 2 1 1 IHP H5 H 1 4.884 0.00 . . . . . . J 301 IHP H5 . 30930 1 746 . 7 . 2 1 1 IHP H3 H 1 4.884 0.00 . . . . . . J 301 IHP H3 . 30930 1 stop_ save_