data_7210 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7210 _Entry.Title ; plant homeodomain finger of the tumour suppressor ING4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-07-04 _Entry.Accession_date 2006-07-06 _Entry.Last_release_date 2007-01-09 _Entry.Original_release_date 2007-01-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Alicia Palacios . . . 7210 2 Pascal Garcia . . . 7210 3 Daniel Padro . . . 7210 4 Eva Lopez-Hernandez . . . 7210 5 'Francisco Jose' Blanco . . . 7210 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . CNIO . 7210 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7210 coupling_constants 1 7210 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 256 7210 '15N chemical shifts' 56 7210 '1H chemical shifts' 403 7210 'coupling constants' 49 7210 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-01-09 2006-07-04 original author . 7210 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 7210 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17157298 _Citation.Full_citation . _Citation.Title ; Solution structure and NMR characterization of the binding to methylated histone tails of the plant homeodomain finger of the tumour suppressor ING4. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 580 _Citation.Journal_issue 30 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6903 _Citation.Page_last 6908 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alicia Palacios . . . 7210 1 2 Pascal Garcia . . . 7210 1 3 Daniel Padro . . . 7210 1 4 Eva Lopez-Hernandez . . . 7210 1 5 I. Martin . . . 7210 1 6 'Francisco Jose' Blanco . . . 7210 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7210 _Assembly.ID 1 _Assembly.Name 'Plant HomeoDomain of ING4' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass 7446 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 7210 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Plant HomeoDomain of ING4' 1 $Plant_HomeoDomain_of_ING4 . . yes native no no . . . 7210 1 2 'ZINC (II) ION, 1' 2 $ZN . . no native no no . . . 7210 1 3 'ZINC (II) ION, 2' 2 $ZN . . no native no no . . . 7210 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 13 13 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 7210 1 2 coordination single . 1 . 1 CYS 15 15 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 7210 1 3 coordination single . 1 . 1 HIS 37 37 ND1 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 7210 1 4 coordination single . 1 . 1 CYS 40 40 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 7210 1 5 coordination single . 1 . 1 CYS 26 26 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 7210 1 6 coordination single . 1 . 1 CYS 31 31 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 7210 1 7 coordination single . 1 . 1 CYS 53 53 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 7210 1 8 coordination single . 1 . 1 CYS 56 56 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 7210 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'histone binding' 7210 1 'tumour suppressor' 7210 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Plant_HomeoDomain_of_ING4 _Entity.Sf_category entity _Entity.Sf_framecode Plant_HomeoDomain_of_ING4 _Entity.Entry_ID 7210 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ING4_PHD _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDMPVDPNEPTYCLCHQVSY GEMIGCDNPDCSIEWFHFAC VGLTTKPRGKWFCPRCSQER KKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; MET 187 ASP 188 MET 189 PRO 190 VAL 191 ASP 192 PRO 193 ASN 194 GLU 195 PRO 196 THR 197 TYR 198 CYS 199 LEU 200 CYS 201 HIS 202 GLN 203 VAL 204 SER 205 TYR 206 GLY 207 GLU 208 MET 209 ILE 210 GLY 211 CYS 212 ASP 213 ASN 214 PRO 215 ASP 216 CYS 217 SER 218 ILE 219 GLU 220 TRP 221 PHE 222 HIS 223 PHE 224 ALA 225 CYS 226 VAL 227 GLY 228 LEU 229 THR 230 THR 231 LYS 232 PRO 233 ARG 234 GLY 235 LYS 236 TRP 237 PHE 238 CYS 239 PRO 240 ARG 241 CYS 242 SER 243 GLN 244 GLU 245 ARG 246 LYS 247 LYS 248 LYS 249 ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7315 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'histone binding' 7210 1 'tumour supressor' 7210 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ING4_PHD . 7210 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'Plant HomeoDomain of Inhibitor of growth protein 4' NCBI 7210 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID ING4 7210 1 PHD 7210 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 187 MET . 7210 1 2 188 ASP . 7210 1 3 189 MET . 7210 1 4 190 PRO . 7210 1 5 191 VAL . 7210 1 6 192 ASP . 7210 1 7 193 PRO . 7210 1 8 194 ASN . 7210 1 9 195 GLU . 7210 1 10 196 PRO . 7210 1 11 197 THR . 7210 1 12 198 TYR . 7210 1 13 199 CYS . 7210 1 14 200 LEU . 7210 1 15 201 CYS . 7210 1 16 202 HIS . 7210 1 17 203 GLN . 7210 1 18 204 VAL . 7210 1 19 205 SER . 7210 1 20 206 TYR . 7210 1 21 207 GLY . 7210 1 22 208 GLU . 7210 1 23 209 MET . 7210 1 24 210 ILE . 7210 1 25 211 GLY . 7210 1 26 212 CYS . 7210 1 27 213 ASP . 7210 1 28 214 ASN . 7210 1 29 215 PRO . 7210 1 30 216 ASP . 7210 1 31 217 CYS . 7210 1 32 218 SER . 7210 1 33 219 ILE . 7210 1 34 220 GLU . 7210 1 35 221 TRP . 7210 1 36 222 PHE . 7210 1 37 223 HIS . 7210 1 38 224 PHE . 7210 1 39 225 ALA . 7210 1 40 226 CYS . 7210 1 41 227 VAL . 7210 1 42 228 GLY . 7210 1 43 229 LEU . 7210 1 44 230 THR . 7210 1 45 231 THR . 7210 1 46 232 LYS . 7210 1 47 233 PRO . 7210 1 48 234 ARG . 7210 1 49 235 GLY . 7210 1 50 236 LYS . 7210 1 51 237 TRP . 7210 1 52 238 PHE . 7210 1 53 239 CYS . 7210 1 54 240 PRO . 7210 1 55 241 ARG . 7210 1 56 242 CYS . 7210 1 57 243 SER . 7210 1 58 244 GLN . 7210 1 59 245 GLU . 7210 1 60 246 ARG . 7210 1 61 247 LYS . 7210 1 62 248 LYS . 7210 1 63 249 LYS . 7210 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 7210 1 . ASP 2 2 7210 1 . MET 3 3 7210 1 . PRO 4 4 7210 1 . VAL 5 5 7210 1 . ASP 6 6 7210 1 . PRO 7 7 7210 1 . ASN 8 8 7210 1 . GLU 9 9 7210 1 . PRO 10 10 7210 1 . THR 11 11 7210 1 . TYR 12 12 7210 1 . CYS 13 13 7210 1 . LEU 14 14 7210 1 . CYS 15 15 7210 1 . HIS 16 16 7210 1 . GLN 17 17 7210 1 . VAL 18 18 7210 1 . SER 19 19 7210 1 . TYR 20 20 7210 1 . GLY 21 21 7210 1 . GLU 22 22 7210 1 . MET 23 23 7210 1 . ILE 24 24 7210 1 . GLY 25 25 7210 1 . CYS 26 26 7210 1 . ASP 27 27 7210 1 . ASN 28 28 7210 1 . PRO 29 29 7210 1 . ASP 30 30 7210 1 . CYS 31 31 7210 1 . SER 32 32 7210 1 . ILE 33 33 7210 1 . GLU 34 34 7210 1 . TRP 35 35 7210 1 . PHE 36 36 7210 1 . HIS 37 37 7210 1 . PHE 38 38 7210 1 . ALA 39 39 7210 1 . CYS 40 40 7210 1 . VAL 41 41 7210 1 . GLY 42 42 7210 1 . LEU 43 43 7210 1 . THR 44 44 7210 1 . THR 45 45 7210 1 . LYS 46 46 7210 1 . PRO 47 47 7210 1 . ARG 48 48 7210 1 . GLY 49 49 7210 1 . LYS 50 50 7210 1 . TRP 51 51 7210 1 . PHE 52 52 7210 1 . CYS 53 53 7210 1 . PRO 54 54 7210 1 . ARG 55 55 7210 1 . CYS 56 56 7210 1 . SER 57 57 7210 1 . GLN 58 58 7210 1 . GLU 59 59 7210 1 . ARG 60 60 7210 1 . LYS 61 61 7210 1 . LYS 62 62 7210 1 . LYS 63 63 7210 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 7210 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _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 . ZN . 7210 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 7210 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Plant_HomeoDomain_of_ING4 . 9606 organism no 'Homo sapiens' Human . . Eukaryota . Homo sapiens . . . . . . . . . nucleus . . . . . . . . . . . 7210 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 7210 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Plant_HomeoDomain_of_ING4 . 'recombinant technology' . 'E. coli' . . escherichia coli BL21 DE3 . . . . . . . . . . . plasmid . . pET11d . Novagen . . . . 7210 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 7210 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 9 15:34:53 2011 ; _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 InChI=1S/Zn/q+2 InChI InChI 1.03 7210 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 7210 ZN [Zn++] SMILES CACTVS 3.341 7210 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 7210 ZN [Zn+2] SMILES ACDLabs 10.04 7210 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 7210 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7210 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 7210 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7210 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 7210 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7210 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ING4_PHD '[U-95% 13C; U-90% 15N]' 1 $assembly . . . protein 1.2 . . mM . . . . 7210 1 2 'sodium phosphate' . . . . . . buffer 20 . . mM . . . . 7210 1 3 NaCl . . . . . . salt 50 . . mM . . . . 7210 1 4 DTT . . . . . . 'reducing agent' 1 . . mM . . . . 7210 1 5 D2O . . . . . . . 9 . . % . . . . 7210 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7210 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ING4_PHD '[U-95% 13C; U-90% 15N]' 1 $assembly . . . . 1.2 . . mM . . . . 7210 2 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 7210 2 3 NaCl . . . . . . . 50 . . mM . . . . 7210 2 4 DTT . . . . . . . 1 . . mM . . . . 7210 2 5 D2O . . . . . . . 100 . . % . . . . 7210 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 7210 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ING4_PHD '[U-90% 15N]' 1 $assembly . . . . 0.9 . . mM . . . . 7210 3 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 7210 3 3 NaCl . . . . . . . 50 . . mM . . . . 7210 3 4 DTT . . . . . . . 1 . . mM . . . . 7210 3 5 D2O . . . . . . . 9 . . % . . . . 7210 3 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7210 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 pH 7210 1 temperature 298 0.1 K 7210 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 7210 _Software.ID 1 _Software.Name NMRView _Software.Version 5.0.20 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'One Moon Scientific Inc' ; One Moon Scientific, Inc. 839 Grant Ave. Westfield, NJ 07090 ; http://www.onemoonscientific.com/nmrview/ 7210 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 7210 _Software.ID 2 _Software.Name NMRPipe _Software.Version 97.027.12.56 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID . . http://spin.niddk.nih.gov/NMRPipe/ 7210 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 7210 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_700MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 700MHz_spectrometer _NMR_spectrometer.Entry_ID 7210 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7210 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H15N_HSQC' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7210 1 2 '2D 1H13C_HSQC' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7210 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7210 1 4 '3D HNCACB' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7210 1 5 '3D (H)C(CCO)NH' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7210 1 6 '3D HNHA' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7210 1 7 '3D HNHB' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7210 1 8 '3D 15N edited TOCSY' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7210 1 9 '3D 15N edited NOESY' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7210 1 10 '3D 13C edited NOESY' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7210 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7210 1 12 '3D HNCO' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7210 1 stop_ save_ save_2D_1H15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_1H15N_HSQC _NMR_spec_expt.Entry_ID 7210 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_2D_1H13C_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_1H13C_HSQC _NMR_spec_expt.Entry_ID 7210 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_3D_CBCA(CO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_CBCA(CO)NH _NMR_spec_expt.Entry_ID 7210 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_3D_HNCACB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HNCACB _NMR_spec_expt.Entry_ID 7210 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_3D_(H)C(CCO)NH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_(H)C(CCO)NH _NMR_spec_expt.Entry_ID 7210 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D (H)C(CCO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_3D_HNHA _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HNHA _NMR_spec_expt.Entry_ID 7210 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_3D_HNHB _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HNHB _NMR_spec_expt.Entry_ID 7210 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D HNHB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_3D_15N_edited_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_15N_edited_TOCSY _NMR_spec_expt.Entry_ID 7210 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D 15N edited TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_3D_15N_edited_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_15N_edited_NOESY _NMR_spec_expt.Entry_ID 7210 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D 15N edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_3D_13C_edited_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_13C_edited_NOESY _NMR_spec_expt.Entry_ID 7210 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D 13C edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_3D_HCCH-TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HCCH-TOCSY _NMR_spec_expt.Entry_ID 7210 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_3D_HNCO _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HNCO _NMR_spec_expt.Entry_ID 7210 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7210 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $Citation_1 . . 1 $Citation_1 7210 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $Citation_1 . . 1 $Citation_1 7210 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $Citation_1 . . 1 $Citation_1 7210 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7210 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 1H15N_HSQC' 1 $sample_1 isotropic 7210 1 2 '2D 1H13C_HSQC' 1 $sample_1 isotropic 7210 1 3 '3D CBCA(CO)NH' 1 $sample_1 isotropic 7210 1 4 '3D HNCACB' 1 $sample_1 isotropic 7210 1 5 '3D (H)C(CCO)NH' 1 $sample_1 isotropic 7210 1 6 '3D HNHA' 1 $sample_1 isotropic 7210 1 7 '3D HNHB' 1 $sample_1 isotropic 7210 1 8 '3D 15N edited TOCSY' 3 $sample_3 isotropic 7210 1 9 '3D 15N edited NOESY' 3 $sample_3 isotropic 7210 1 10 '3D 13C edited NOESY' 1 $sample_1 isotropic 7210 1 11 '3D HCCH-TOCSY' 2 $sample_2 isotropic 7210 1 12 '3D HNCO' 1 $sample_1 isotropic 7210 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 7210 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP HA H 1 4.554 0.05 . 1 . . . . 2 ASP HA . 7210 1 2 . 1 1 2 2 ASP HB2 H 1 2.584 0.05 . 2 . . . . 2 ASP HB2 . 7210 1 3 . 1 1 2 2 ASP HB3 H 1 2.666 0.05 . 2 . . . . 2 ASP HB3 . 7210 1 4 . 1 1 2 2 ASP C C 13 175.687 0.1 . 1 . . . . 2 ASP C . 7210 1 5 . 1 1 2 2 ASP CA C 13 54.368 0.1 . 1 . . . . 2 ASP CA . 7210 1 6 . 1 1 2 2 ASP CB C 13 40.938 0.1 . 1 . . . . 2 ASP CB . 7210 1 7 . 1 1 2 2 ASP N N 15 121.076 0.05 . 1 . . . . 2 ASP N . 7210 1 8 . 1 1 3 3 MET H H 1 8.112 0.05 . 1 . . . . 3 MET HN . 7210 1 9 . 1 1 3 3 MET HA H 1 4.800 0.05 . 1 . . . . 3 MET HA . 7210 1 10 . 1 1 3 3 MET HB2 H 1 1.929 0.05 . 2 . . . . 3 MET HB2 . 7210 1 11 . 1 1 3 3 MET HB3 H 1 2.056 0.05 . 2 . . . . 3 MET HB3 . 7210 1 12 . 1 1 3 3 MET HG2 H 1 2.534 0.05 . 2 . . . . 3 MET HG2 . 7210 1 13 . 1 1 3 3 MET HG3 H 1 2.608 0.05 . 2 . . . . 3 MET HG3 . 7210 1 14 . 1 1 3 3 MET HE1 H 1 2.108 0.05 . 1 . . . . 3 MET QE . 7210 1 15 . 1 1 3 3 MET HE2 H 1 2.108 0.05 . 1 . . . . 3 MET QE . 7210 1 16 . 1 1 3 3 MET HE3 H 1 2.108 0.05 . 1 . . . . 3 MET QE . 7210 1 17 . 1 1 3 3 MET CA C 13 53.242 0.1 . 1 . . . . 3 MET CA . 7210 1 18 . 1 1 3 3 MET CB C 13 32.569 0.1 . 1 . . . . 3 MET CB . 7210 1 19 . 1 1 3 3 MET CG C 13 31.986 0.1 . 1 . . . . 3 MET CG . 7210 1 20 . 1 1 3 3 MET CE C 13 16.920 0.1 . 1 . . . . 3 MET CE . 7210 1 21 . 1 1 3 3 MET N N 15 121.452 0.05 . 1 . . . . 3 MET N . 7210 1 22 . 1 1 4 4 PRO HA H 1 4.464 0.05 . 1 . . . . 4 PRO HA . 7210 1 23 . 1 1 4 4 PRO HB2 H 1 1.891 0.05 . 2 . . . . 4 PRO HB2 . 7210 1 24 . 1 1 4 4 PRO HB3 H 1 2.278 0.05 . 2 . . . . 4 PRO HB3 . 7210 1 25 . 1 1 4 4 PRO HG2 H 1 2.017 0.05 . 1 . . . . 4 PRO QG . 7210 1 26 . 1 1 4 4 PRO HG3 H 1 2.017 0.05 . 1 . . . . 4 PRO QG . 7210 1 27 . 1 1 4 4 PRO HD2 H 1 3.667 0.05 . 2 . . . . 4 PRO HD2 . 7210 1 28 . 1 1 4 4 PRO HD3 H 1 3.813 0.05 . 2 . . . . 4 PRO HD3 . 7210 1 29 . 1 1 4 4 PRO C C 13 176.676 0.1 . 1 . . . . 4 PRO C . 7210 1 30 . 1 1 4 4 PRO CA C 13 62.983 0.1 . 1 . . . . 4 PRO CA . 7210 1 31 . 1 1 4 4 PRO CB C 13 32.095 0.1 . 1 . . . . 4 PRO CB . 7210 1 32 . 1 1 4 4 PRO CG C 13 27.387 0.1 . 1 . . . . 4 PRO CG . 7210 1 33 . 1 1 4 4 PRO CD C 13 50.724 0.1 . 1 . . . . 4 PRO CD . 7210 1 34 . 1 1 5 5 VAL H H 1 8.238 0.05 . 1 . . . . 5 VAL HN . 7210 1 35 . 1 1 5 5 VAL HA H 1 4.059 0.05 . 1 . . . . 5 VAL HA . 7210 1 36 . 1 1 5 5 VAL HB H 1 2.017 0.05 . 1 . . . . 5 VAL HB . 7210 1 37 . 1 1 5 5 VAL HG11 H 1 0.915 0.05 . 2 . . . . 5 VAL QG1 . 7210 1 38 . 1 1 5 5 VAL HG12 H 1 0.915 0.05 . 2 . . . . 5 VAL QG1 . 7210 1 39 . 1 1 5 5 VAL HG13 H 1 0.915 0.05 . 2 . . . . 5 VAL QG1 . 7210 1 40 . 1 1 5 5 VAL HG21 H 1 0.952 0.05 . 2 . . . . 5 VAL QG2 . 7210 1 41 . 1 1 5 5 VAL HG22 H 1 0.952 0.05 . 2 . . . . 5 VAL QG2 . 7210 1 42 . 1 1 5 5 VAL HG23 H 1 0.952 0.05 . 2 . . . . 5 VAL QG2 . 7210 1 43 . 1 1 5 5 VAL C C 13 175.787 0.1 . 1 . . . . 5 VAL C . 7210 1 44 . 1 1 5 5 VAL CA C 13 62.068 0.1 . 1 . . . . 5 VAL CA . 7210 1 45 . 1 1 5 5 VAL CB C 13 33.107 0.1 . 1 . . . . 5 VAL CB . 7210 1 46 . 1 1 5 5 VAL CG1 C 13 21.175 0.1 . 2 . . . . 5 VAL CG1 . 7210 1 47 . 1 1 5 5 VAL CG2 C 13 20.707 0.1 . 2 . . . . 5 VAL CG2 . 7210 1 48 . 1 1 5 5 VAL N N 15 120.830 0.05 . 1 . . . . 5 VAL N . 7210 1 49 . 1 1 6 6 ASP H H 1 8.524 0.05 . 1 . . . . 6 ASP HN . 7210 1 50 . 1 1 6 6 ASP HA H 1 4.901 0.05 . 1 . . . . 6 ASP HA . 7210 1 51 . 1 1 6 6 ASP HB2 H 1 2.580 0.05 . 2 . . . . 6 ASP HB2 . 7210 1 52 . 1 1 6 6 ASP HB3 H 1 2.857 0.05 . 2 . . . . 6 ASP HB3 . 7210 1 53 . 1 1 6 6 ASP CA C 13 51.788 0.1 . 1 . . . . 6 ASP CA . 7210 1 54 . 1 1 6 6 ASP CB C 13 41.687 0.1 . 1 . . . . 6 ASP CB . 7210 1 55 . 1 1 6 6 ASP N N 15 126.146 0.05 . 1 . . . . 6 ASP N . 7210 1 56 . 1 1 7 7 PRO HA H 1 4.421 0.05 . 1 . . . . 7 PRO HA . 7210 1 57 . 1 1 7 7 PRO HB2 H 1 1.979 0.05 . 2 . . . . 7 PRO HB2 . 7210 1 58 . 1 1 7 7 PRO HB3 H 1 2.290 0.05 . 2 . . . . 7 PRO HB3 . 7210 1 59 . 1 1 7 7 PRO HG2 H 1 1.971 0.05 . 2 . . . . 7 PRO HG2 . 7210 1 60 . 1 1 7 7 PRO HG3 H 1 2.038 0.05 . 2 . . . . 7 PRO HG3 . 7210 1 61 . 1 1 7 7 PRO HD2 H 1 3.894 0.05 . 1 . . . . 7 PRO QD . 7210 1 62 . 1 1 7 7 PRO HD3 H 1 3.894 0.05 . 1 . . . . 7 PRO QD . 7210 1 63 . 1 1 7 7 PRO C C 13 176.862 0.1 . 1 . . . . 7 PRO C . 7210 1 64 . 1 1 7 7 PRO CA C 13 63.693 0.1 . 1 . . . . 7 PRO CA . 7210 1 65 . 1 1 7 7 PRO CB C 13 32.175 0.1 . 1 . . . . 7 PRO CB . 7210 1 66 . 1 1 7 7 PRO CG C 13 26.962 0.1 . 1 . . . . 7 PRO CG . 7210 1 67 . 1 1 7 7 PRO CD C 13 50.988 0.1 . 1 . . . . 7 PRO CD . 7210 1 68 . 1 1 8 8 ASN H H 1 8.566 0.05 . 1 . . . . 8 ASN HN . 7210 1 69 . 1 1 8 8 ASN HA H 1 4.701 0.05 . 1 . . . . 8 ASN HA . 7210 1 70 . 1 1 8 8 ASN HB2 H 1 2.736 0.05 . 2 . . . . 8 ASN HB2 . 7210 1 71 . 1 1 8 8 ASN HB3 H 1 2.834 0.05 . 2 . . . . 8 ASN HB3 . 7210 1 72 . 1 1 8 8 ASN C C 13 174.929 0.1 . 1 . . . . 8 ASN C . 7210 1 73 . 1 1 8 8 ASN CA C 13 53.278 0.1 . 1 . . . . 8 ASN CA . 7210 1 74 . 1 1 8 8 ASN CB C 13 39.104 0.1 . 1 . . . . 8 ASN CB . 7210 1 75 . 1 1 8 8 ASN N N 15 117.470 0.05 . 1 . . . . 8 ASN N . 7210 1 76 . 1 1 9 9 GLU H H 1 7.831 0.05 . 1 . . . . 9 GLU HN . 7210 1 77 . 1 1 9 9 GLU HA H 1 4.553 0.05 . 1 . . . . 9 GLU HA . 7210 1 78 . 1 1 9 9 GLU HB2 H 1 1.978 0.05 . 2 . . . . 9 GLU HB2 . 7210 1 79 . 1 1 9 9 GLU HB3 H 1 2.042 0.05 . 2 . . . . 9 GLU HB3 . 7210 1 80 . 1 1 9 9 GLU HG2 H 1 2.342 0.05 . 1 . . . . 9 GLU QG . 7210 1 81 . 1 1 9 9 GLU HG3 H 1 2.342 0.05 . 1 . . . . 9 GLU QG . 7210 1 82 . 1 1 9 9 GLU CA C 13 54.509 0.1 . 1 . . . . 9 GLU CA . 7210 1 83 . 1 1 9 9 GLU CB C 13 30.122 0.1 . 1 . . . . 9 GLU CB . 7210 1 84 . 1 1 9 9 GLU CG C 13 35.913 0.1 . 1 . . . . 9 GLU CG . 7210 1 85 . 1 1 9 9 GLU N N 15 122.665 0.05 . 1 . . . . 9 GLU N . 7210 1 86 . 1 1 10 10 PRO HA H 1 4.304 0.05 . 1 . . . . 10 PRO HA . 7210 1 87 . 1 1 10 10 PRO HB2 H 1 1.580 0.05 . 2 . . . . 10 PRO HB2 . 7210 1 88 . 1 1 10 10 PRO HB3 H 1 2.110 0.05 . 2 . . . . 10 PRO HB3 . 7210 1 89 . 1 1 10 10 PRO HG2 H 1 1.989 0.05 . 2 . . . . 10 PRO HG2 . 7210 1 90 . 1 1 10 10 PRO HG3 H 1 2.064 0.05 . 2 . . . . 10 PRO HG3 . 7210 1 91 . 1 1 10 10 PRO HD2 H 1 3.701 0.05 . 2 . . . . 10 PRO HD2 . 7210 1 92 . 1 1 10 10 PRO HD3 H 1 3.835 0.05 . 2 . . . . 10 PRO HD3 . 7210 1 93 . 1 1 10 10 PRO C C 13 175.330 0.1 . 1 . . . . 10 PRO C . 7210 1 94 . 1 1 10 10 PRO CA C 13 63.089 0.1 . 1 . . . . 10 PRO CA . 7210 1 95 . 1 1 10 10 PRO CB C 13 32.170 0.1 . 1 . . . . 10 PRO CB . 7210 1 96 . 1 1 10 10 PRO CG C 13 27.551 0.1 . 1 . . . . 10 PRO CG . 7210 1 97 . 1 1 10 10 PRO CD C 13 50.946 0.1 . 1 . . . . 10 PRO CD . 7210 1 98 . 1 1 11 11 THR H H 1 7.527 0.05 . 1 . . . . 11 THR HN . 7210 1 99 . 1 1 11 11 THR HA H 1 4.141 0.05 . 1 . . . . 11 THR HA . 7210 1 100 . 1 1 11 11 THR HB H 1 3.688 0.05 . 1 . . . . 11 THR HB . 7210 1 101 . 1 1 11 11 THR HG21 H 1 1.022 0.05 . 1 . . . . 11 THR QG2 . 7210 1 102 . 1 1 11 11 THR HG22 H 1 1.022 0.05 . 1 . . . . 11 THR QG2 . 7210 1 103 . 1 1 11 11 THR HG23 H 1 1.022 0.05 . 1 . . . . 11 THR QG2 . 7210 1 104 . 1 1 11 11 THR C C 13 173.009 0.1 . 1 . . . . 11 THR C . 7210 1 105 . 1 1 11 11 THR CA C 13 59.592 0.1 . 1 . . . . 11 THR CA . 7210 1 106 . 1 1 11 11 THR CB C 13 71.521 0.1 . 1 . . . . 11 THR CB . 7210 1 107 . 1 1 11 11 THR CG2 C 13 21.823 0.1 . 1 . . . . 11 THR CG2 . 7210 1 108 . 1 1 11 11 THR N N 15 109.005 0.05 . 1 . . . . 11 THR N . 7210 1 109 . 1 1 12 12 TYR H H 1 8.294 0.05 . 1 . . . . 12 TYR HN . 7210 1 110 . 1 1 12 12 TYR HA H 1 5.127 0.05 . 1 . . . . 12 TYR HA . 7210 1 111 . 1 1 12 12 TYR HB2 H 1 2.028 0.05 . 2 . . . . 12 TYR HB2 . 7210 1 112 . 1 1 12 12 TYR HB3 H 1 3.140 0.05 . 2 . . . . 12 TYR HB3 . 7210 1 113 . 1 1 12 12 TYR HD1 H 1 7.113 0.05 . 1 . . . . 12 TYR QD . 7210 1 114 . 1 1 12 12 TYR HD2 H 1 7.113 0.05 . 1 . . . . 12 TYR QD . 7210 1 115 . 1 1 12 12 TYR HE1 H 1 6.812 0.05 . 1 . . . . 12 TYR QE . 7210 1 116 . 1 1 12 12 TYR HE2 H 1 6.812 0.05 . 1 . . . . 12 TYR QE . 7210 1 117 . 1 1 12 12 TYR C C 13 174.274 0.1 . 1 . . . . 12 TYR C . 7210 1 118 . 1 1 12 12 TYR CA C 13 57.227 0.1 . 1 . . . . 12 TYR CA . 7210 1 119 . 1 1 12 12 TYR CB C 13 43.708 0.1 . 1 . . . . 12 TYR CB . 7210 1 120 . 1 1 12 12 TYR CD1 C 13 133.344 0.1 . 1 . . . . 12 TYR CD1 . 7210 1 121 . 1 1 12 12 TYR CE1 C 13 118.185 0.1 . 1 . . . . 12 TYR CE1 . 7210 1 122 . 1 1 12 12 TYR N N 15 118.223 0.05 . 1 . . . . 12 TYR N . 7210 1 123 . 1 1 13 13 CYS H H 1 7.174 0.05 . 1 . . . . 13 CYS HN . 7210 1 124 . 1 1 13 13 CYS HA H 1 3.710 0.05 . 1 . . . . 13 CYS HA . 7210 1 125 . 1 1 13 13 CYS HB2 H 1 2.390 0.05 . 2 . . . . 13 CYS HB2 . 7210 1 126 . 1 1 13 13 CYS HB3 H 1 4.686 0.05 . 2 . . . . 13 CYS HB3 . 7210 1 127 . 1 1 13 13 CYS C C 13 175.193 0.1 . 1 . . . . 13 CYS C . 7210 1 128 . 1 1 13 13 CYS CA C 13 59.517 0.1 . 1 . . . . 13 CYS CA . 7210 1 129 . 1 1 13 13 CYS CB C 13 30.312 0.1 . 1 . . . . 13 CYS CB . 7210 1 130 . 1 1 13 13 CYS N N 15 115.606 0.05 . 1 . . . . 13 CYS N . 7210 1 131 . 1 1 14 14 LEU H H 1 9.905 0.05 . 1 . . . . 14 LEU HN . 7210 1 132 . 1 1 14 14 LEU HA H 1 4.307 0.05 . 1 . . . . 14 LEU HA . 7210 1 133 . 1 1 14 14 LEU HB2 H 1 1.880 0.05 . 2 . . . . 14 LEU HB2 . 7210 1 134 . 1 1 14 14 LEU HB3 H 1 2.017 0.05 . 2 . . . . 14 LEU HB3 . 7210 1 135 . 1 1 14 14 LEU HG H 1 2.205 0.05 . 1 . . . . 14 LEU HG . 7210 1 136 . 1 1 14 14 LEU HD11 H 1 1.185 0.05 . 2 . . . . 14 LEU QD1 . 7210 1 137 . 1 1 14 14 LEU HD12 H 1 1.185 0.05 . 2 . . . . 14 LEU QD1 . 7210 1 138 . 1 1 14 14 LEU HD13 H 1 1.185 0.05 . 2 . . . . 14 LEU QD1 . 7210 1 139 . 1 1 14 14 LEU HD21 H 1 1.160 0.05 . 2 . . . . 14 LEU QD2 . 7210 1 140 . 1 1 14 14 LEU HD22 H 1 1.160 0.05 . 2 . . . . 14 LEU QD2 . 7210 1 141 . 1 1 14 14 LEU HD23 H 1 1.160 0.05 . 2 . . . . 14 LEU QD2 . 7210 1 142 . 1 1 14 14 LEU C C 13 178.044 0.1 . 1 . . . . 14 LEU C . 7210 1 143 . 1 1 14 14 LEU CA C 13 57.022 0.1 . 1 . . . . 14 LEU CA . 7210 1 144 . 1 1 14 14 LEU CB C 13 42.670 0.1 . 1 . . . . 14 LEU CB . 7210 1 145 . 1 1 14 14 LEU CG C 13 27.672 0.1 . 1 . . . . 14 LEU CG . 7210 1 146 . 1 1 14 14 LEU CD1 C 13 24.204 0.1 . 2 . . . . 14 LEU CD1 . 7210 1 147 . 1 1 14 14 LEU CD2 C 13 25.537 0.1 . 2 . . . . 14 LEU CD2 . 7210 1 148 . 1 1 14 14 LEU N N 15 126.817 0.05 . 1 . . . . 14 LEU N . 7210 1 149 . 1 1 15 15 CYS H H 1 7.605 0.05 . 1 . . . . 15 CYS HN . 7210 1 150 . 1 1 15 15 CYS HA H 1 4.615 0.05 . 1 . . . . 15 CYS HA . 7210 1 151 . 1 1 15 15 CYS HB2 H 1 3.161 0.05 . 2 . . . . 15 CYS HB2 . 7210 1 152 . 1 1 15 15 CYS HB3 H 1 3.322 0.05 . 2 . . . . 15 CYS HB3 . 7210 1 153 . 1 1 15 15 CYS C C 13 176.021 0.1 . 1 . . . . 15 CYS C . 7210 1 154 . 1 1 15 15 CYS CA C 13 57.996 0.1 . 1 . . . . 15 CYS CA . 7210 1 155 . 1 1 15 15 CYS CB C 13 31.017 0.1 . 1 . . . . 15 CYS CB . 7210 1 156 . 1 1 15 15 CYS N N 15 114.478 0.05 . 1 . . . . 15 CYS N . 7210 1 157 . 1 1 16 16 HIS H H 1 7.670 0.05 . 1 . . . . 16 HIS HN . 7210 1 158 . 1 1 16 16 HIS HA H 1 4.398 0.05 . 1 . . . . 16 HIS HA . 7210 1 159 . 1 1 16 16 HIS HB2 H 1 3.281 0.05 . 2 . . . . 16 HIS HB2 . 7210 1 160 . 1 1 16 16 HIS HB3 H 1 3.572 0.05 . 2 . . . . 16 HIS HB3 . 7210 1 161 . 1 1 16 16 HIS HD2 H 1 7.211 0.05 . 1 . . . . 16 HIS HD2 . 7210 1 162 . 1 1 16 16 HIS HE1 H 1 8.408 0.05 . 1 . . . . 16 HIS HE1 . 7210 1 163 . 1 1 16 16 HIS C C 13 173.587 0.1 . 1 . . . . 16 HIS C . 7210 1 164 . 1 1 16 16 HIS CA C 13 56.636 0.1 . 1 . . . . 16 HIS CA . 7210 1 165 . 1 1 16 16 HIS CB C 13 26.254 0.1 . 1 . . . . 16 HIS CB . 7210 1 166 . 1 1 16 16 HIS CD2 C 13 120.303 0.1 . 1 . . . . 16 HIS CD2 . 7210 1 167 . 1 1 16 16 HIS CE1 C 13 136.246 0.1 . 1 . . . . 16 HIS CE1 . 7210 1 168 . 1 1 16 16 HIS N N 15 119.582 0.05 . 1 . . . . 16 HIS N . 7210 1 169 . 1 1 17 17 GLN H H 1 8.097 0.05 . 1 . . . . 17 GLN HN . 7210 1 170 . 1 1 17 17 GLN HA H 1 5.075 0.05 . 1 . . . . 17 GLN HA . 7210 1 171 . 1 1 17 17 GLN HB2 H 1 2.531 0.05 . 2 . . . . 17 GLN HB2 . 7210 1 172 . 1 1 17 17 GLN HB3 H 1 2.634 0.05 . 2 . . . . 17 GLN HB3 . 7210 1 173 . 1 1 17 17 GLN HG2 H 1 2.541 0.05 . 2 . . . . 17 GLN HG2 . 7210 1 174 . 1 1 17 17 GLN HG3 H 1 2.641 0.05 . 2 . . . . 17 GLN HG3 . 7210 1 175 . 1 1 17 17 GLN C C 13 176.153 0.1 . 1 . . . . 17 GLN C . 7210 1 176 . 1 1 17 17 GLN CA C 13 54.280 0.1 . 1 . . . . 17 GLN CA . 7210 1 177 . 1 1 17 17 GLN CB C 13 34.329 0.1 . 1 . . . . 17 GLN CB . 7210 1 178 . 1 1 17 17 GLN CG C 13 34.308 0.1 . 1 . . . . 17 GLN CG . 7210 1 179 . 1 1 17 17 GLN N N 15 117.203 0.05 . 1 . . . . 17 GLN N . 7210 1 180 . 1 1 18 18 VAL H H 1 8.202 0.05 . 1 . . . . 18 VAL HN . 7210 1 181 . 1 1 18 18 VAL HA H 1 4.568 0.05 . 1 . . . . 18 VAL HA . 7210 1 182 . 1 1 18 18 VAL HB H 1 2.599 0.05 . 1 . . . . 18 VAL HB . 7210 1 183 . 1 1 18 18 VAL HG11 H 1 1.034 0.05 . 2 . . . . 18 VAL QG1 . 7210 1 184 . 1 1 18 18 VAL HG12 H 1 1.034 0.05 . 2 . . . . 18 VAL QG1 . 7210 1 185 . 1 1 18 18 VAL HG13 H 1 1.034 0.05 . 2 . . . . 18 VAL QG1 . 7210 1 186 . 1 1 18 18 VAL HG21 H 1 1.078 0.05 . 2 . . . . 18 VAL QG2 . 7210 1 187 . 1 1 18 18 VAL HG22 H 1 1.078 0.05 . 2 . . . . 18 VAL QG2 . 7210 1 188 . 1 1 18 18 VAL HG23 H 1 1.078 0.05 . 2 . . . . 18 VAL QG2 . 7210 1 189 . 1 1 18 18 VAL C C 13 176.053 0.1 . 1 . . . . 18 VAL C . 7210 1 190 . 1 1 18 18 VAL CA C 13 61.649 0.1 . 1 . . . . 18 VAL CA . 7210 1 191 . 1 1 18 18 VAL CB C 13 33.139 0.1 . 1 . . . . 18 VAL CB . 7210 1 192 . 1 1 18 18 VAL CG1 C 13 17.897 0.1 . 2 . . . . 18 VAL CG1 . 7210 1 193 . 1 1 18 18 VAL CG2 C 13 21.630 0.1 . 2 . . . . 18 VAL CG2 . 7210 1 194 . 1 1 18 18 VAL N N 15 113.572 0.05 . 1 . . . . 18 VAL N . 7210 1 195 . 1 1 19 19 SER H H 1 8.876 0.05 . 1 . . . . 19 SER HN . 7210 1 196 . 1 1 19 19 SER HA H 1 4.056 0.05 . 1 . . . . 19 SER HA . 7210 1 197 . 1 1 19 19 SER HB2 H 1 3.667 0.05 . 1 . . . . 19 SER QB . 7210 1 198 . 1 1 19 19 SER HB3 H 1 3.667 0.05 . 1 . . . . 19 SER QB . 7210 1 199 . 1 1 19 19 SER C C 13 174.118 0.1 . 1 . . . . 19 SER C . 7210 1 200 . 1 1 19 19 SER CA C 13 59.540 0.1 . 1 . . . . 19 SER CA . 7210 1 201 . 1 1 19 19 SER CB C 13 63.355 0.1 . 1 . . . . 19 SER CB . 7210 1 202 . 1 1 19 19 SER N N 15 115.319 0.05 . 1 . . . . 19 SER N . 7210 1 203 . 1 1 20 20 TYR H H 1 7.367 0.05 . 1 . . . . 20 TYR HN . 7210 1 204 . 1 1 20 20 TYR HA H 1 4.625 0.05 . 1 . . . . 20 TYR HA . 7210 1 205 . 1 1 20 20 TYR HB2 H 1 2.953 0.05 . 2 . . . . 20 TYR HB2 . 7210 1 206 . 1 1 20 20 TYR HB3 H 1 3.203 0.05 . 2 . . . . 20 TYR HB3 . 7210 1 207 . 1 1 20 20 TYR HD1 H 1 6.924 0.05 . 1 . . . . 20 TYR QD . 7210 1 208 . 1 1 20 20 TYR HD2 H 1 6.924 0.05 . 1 . . . . 20 TYR QD . 7210 1 209 . 1 1 20 20 TYR HE1 H 1 6.460 0.05 . 1 . . . . 20 TYR QE . 7210 1 210 . 1 1 20 20 TYR HE2 H 1 6.460 0.05 . 1 . . . . 20 TYR QE . 7210 1 211 . 1 1 20 20 TYR C C 13 174.730 0.1 . 1 . . . . 20 TYR C . 7210 1 212 . 1 1 20 20 TYR CA C 13 58.130 0.1 . 1 . . . . 20 TYR CA . 7210 1 213 . 1 1 20 20 TYR CB C 13 39.251 0.1 . 1 . . . . 20 TYR CB . 7210 1 214 . 1 1 20 20 TYR CD1 C 13 133.926 0.1 . 1 . . . . 20 TYR CD1 . 7210 1 215 . 1 1 20 20 TYR CE1 C 13 117.304 0.1 . 1 . . . . 20 TYR CE1 . 7210 1 216 . 1 1 20 20 TYR N N 15 120.115 0.05 . 1 . . . . 20 TYR N . 7210 1 217 . 1 1 21 21 GLY H H 1 8.693 0.05 . 1 . . . . 21 GLY HN . 7210 1 218 . 1 1 21 21 GLY HA2 H 1 3.782 0.05 . 2 . . . . 21 GLY HA1 . 7210 1 219 . 1 1 21 21 GLY HA3 H 1 3.884 0.05 . 2 . . . . 21 GLY HA2 . 7210 1 220 . 1 1 21 21 GLY C C 13 173.219 0.1 . 1 . . . . 21 GLY C . 7210 1 221 . 1 1 21 21 GLY CA C 13 45.738 0.1 . 1 . . . . 21 GLY CA . 7210 1 222 . 1 1 21 21 GLY N N 15 109.015 0.05 . 1 . . . . 21 GLY N . 7210 1 223 . 1 1 22 22 GLU H H 1 8.261 0.05 . 1 . . . . 22 GLU HN . 7210 1 224 . 1 1 22 22 GLU HA H 1 3.991 0.05 . 1 . . . . 22 GLU HA . 7210 1 225 . 1 1 22 22 GLU HB2 H 1 0.429 0.05 . 2 . . . . 22 GLU HB2 . 7210 1 226 . 1 1 22 22 GLU HB3 H 1 0.897 0.05 . 2 . . . . 22 GLU HB3 . 7210 1 227 . 1 1 22 22 GLU HG2 H 1 1.751 0.05 . 2 . . . . 22 GLU HG2 . 7210 1 228 . 1 1 22 22 GLU HG3 H 1 1.888 0.05 . 2 . . . . 22 GLU HG3 . 7210 1 229 . 1 1 22 22 GLU C C 13 176.060 0.1 . 1 . . . . 22 GLU C . 7210 1 230 . 1 1 22 22 GLU CA C 13 56.649 0.1 . 1 . . . . 22 GLU CA . 7210 1 231 . 1 1 22 22 GLU CB C 13 28.237 0.1 . 1 . . . . 22 GLU CB . 7210 1 232 . 1 1 22 22 GLU CG C 13 36.291 0.1 . 1 . . . . 22 GLU CG . 7210 1 233 . 1 1 22 22 GLU N N 15 122.277 0.05 . 1 . . . . 22 GLU N . 7210 1 234 . 1 1 23 23 MET H H 1 8.314 0.05 . 1 . . . . 23 MET HN . 7210 1 235 . 1 1 23 23 MET HA H 1 5.505 0.05 . 1 . . . . 23 MET HA . 7210 1 236 . 1 1 23 23 MET HB2 H 1 1.611 0.05 . 2 . . . . 23 MET HB2 . 7210 1 237 . 1 1 23 23 MET HB3 H 1 1.728 0.05 . 2 . . . . 23 MET HB3 . 7210 1 238 . 1 1 23 23 MET HG2 H 1 2.095 0.05 . 2 . . . . 23 MET HG2 . 7210 1 239 . 1 1 23 23 MET HG3 H 1 2.213 0.05 . 2 . . . . 23 MET HG3 . 7210 1 240 . 1 1 23 23 MET HE1 H 1 2.090 0.05 . 1 . . . . 23 MET QE . 7210 1 241 . 1 1 23 23 MET HE2 H 1 2.090 0.05 . 1 . . . . 23 MET QE . 7210 1 242 . 1 1 23 23 MET HE3 H 1 2.090 0.05 . 1 . . . . 23 MET QE . 7210 1 243 . 1 1 23 23 MET C C 13 175.087 0.1 . 1 . . . . 23 MET C . 7210 1 244 . 1 1 23 23 MET CA C 13 53.053 0.1 . 1 . . . . 23 MET CA . 7210 1 245 . 1 1 23 23 MET CB C 13 34.556 0.1 . 1 . . . . 23 MET CB . 7210 1 246 . 1 1 23 23 MET CG C 13 31.646 0.1 . 1 . . . . 23 MET CG . 7210 1 247 . 1 1 23 23 MET CE C 13 16.990 0.1 . 1 . . . . 23 MET CE . 7210 1 248 . 1 1 23 23 MET N N 15 124.107 0.05 . 1 . . . . 23 MET N . 7210 1 249 . 1 1 24 24 ILE H H 1 9.669 0.05 . 1 . . . . 24 ILE HN . 7210 1 250 . 1 1 24 24 ILE HA H 1 4.775 0.05 . 1 . . . . 24 ILE HA . 7210 1 251 . 1 1 24 24 ILE HB H 1 1.361 0.05 . 1 . . . . 24 ILE HB . 7210 1 252 . 1 1 24 24 ILE HG12 H 1 1.254 0.05 . 9 . . . . 24 ILE HG12 . 7210 1 253 . 1 1 24 24 ILE HG13 H 1 0.563 0.05 . 9 . . . . 24 ILE HG13 . 7210 1 254 . 1 1 24 24 ILE HG21 H 1 -0.038 0.05 . 1 . . . . 24 ILE QG2 . 7210 1 255 . 1 1 24 24 ILE HG22 H 1 -0.038 0.05 . 1 . . . . 24 ILE QG2 . 7210 1 256 . 1 1 24 24 ILE HG23 H 1 -0.038 0.05 . 1 . . . . 24 ILE QG2 . 7210 1 257 . 1 1 24 24 ILE HD11 H 1 0.216 0.05 . 1 . . . . 24 ILE QD1 . 7210 1 258 . 1 1 24 24 ILE HD12 H 1 0.216 0.05 . 1 . . . . 24 ILE QD1 . 7210 1 259 . 1 1 24 24 ILE HD13 H 1 0.216 0.05 . 1 . . . . 24 ILE QD1 . 7210 1 260 . 1 1 24 24 ILE C C 13 171.939 0.1 . 1 . . . . 24 ILE C . 7210 1 261 . 1 1 24 24 ILE CA C 13 58.352 0.1 . 1 . . . . 24 ILE CA . 7210 1 262 . 1 1 24 24 ILE CB C 13 42.768 0.1 . 1 . . . . 24 ILE CB . 7210 1 263 . 1 1 24 24 ILE CG1 C 13 28.808 0.1 . 1 . . . . 24 ILE CG1 . 7210 1 264 . 1 1 24 24 ILE CG2 C 13 14.893 0.1 . 1 . . . . 24 ILE CG2 . 7210 1 265 . 1 1 24 24 ILE CD1 C 13 15.141 0.1 . 1 . . . . 24 ILE CD1 . 7210 1 266 . 1 1 24 24 ILE N N 15 121.957 0.05 . 1 . . . . 24 ILE N . 7210 1 267 . 1 1 25 25 GLY H H 1 8.327 0.05 . 1 . . . . 25 GLY HN . 7210 1 268 . 1 1 25 25 GLY HA2 H 1 2.622 0.05 . 2 . . . . 25 GLY HA1 . 7210 1 269 . 1 1 25 25 GLY HA3 H 1 4.790 0.05 . 2 . . . . 25 GLY HA2 . 7210 1 270 . 1 1 25 25 GLY C C 13 172.542 0.1 . 1 . . . . 25 GLY C . 7210 1 271 . 1 1 25 25 GLY CA C 13 43.077 0.1 . 1 . . . . 25 GLY CA . 7210 1 272 . 1 1 25 25 GLY N N 15 116.192 0.05 . 1 . . . . 25 GLY N . 7210 1 273 . 1 1 26 26 CYS H H 1 8.703 0.05 . 1 . . . . 26 CYS HN . 7210 1 274 . 1 1 26 26 CYS HA H 1 4.548 0.05 . 1 . . . . 26 CYS HA . 7210 1 275 . 1 1 26 26 CYS HB2 H 1 3.136 0.05 . 2 . . . . 26 CYS HB2 . 7210 1 276 . 1 1 26 26 CYS HB3 H 1 3.171 0.05 . 2 . . . . 26 CYS HB3 . 7210 1 277 . 1 1 26 26 CYS C C 13 177.007 0.1 . 1 . . . . 26 CYS C . 7210 1 278 . 1 1 26 26 CYS CA C 13 60.409 0.1 . 1 . . . . 26 CYS CA . 7210 1 279 . 1 1 26 26 CYS CB C 13 32.091 0.1 . 1 . . . . 26 CYS CB . 7210 1 280 . 1 1 26 26 CYS N N 15 126.343 0.05 . 1 . . . . 26 CYS N . 7210 1 281 . 1 1 27 27 ASP H H 1 8.960 0.05 . 1 . . . . 27 ASP HN . 7210 1 282 . 1 1 27 27 ASP HA H 1 4.675 0.05 . 1 . . . . 27 ASP HA . 7210 1 283 . 1 1 27 27 ASP HB2 H 1 1.711 0.05 . 2 . . . . 27 ASP HB2 . 7210 1 284 . 1 1 27 27 ASP HB3 H 1 2.427 0.05 . 2 . . . . 27 ASP HB3 . 7210 1 285 . 1 1 27 27 ASP C C 13 176.445 0.1 . 1 . . . . 27 ASP C . 7210 1 286 . 1 1 27 27 ASP CA C 13 56.805 0.1 . 1 . . . . 27 ASP CA . 7210 1 287 . 1 1 27 27 ASP CB C 13 40.898 0.1 . 1 . . . . 27 ASP CB . 7210 1 288 . 1 1 27 27 ASP N N 15 127.354 0.05 . 1 . . . . 27 ASP N . 7210 1 289 . 1 1 28 28 ASN H H 1 8.801 0.05 . 1 . . . . 28 ASN HN . 7210 1 290 . 1 1 28 28 ASN HA H 1 5.221 0.05 . 1 . . . . 28 ASN HA . 7210 1 291 . 1 1 28 28 ASN HB2 H 1 2.752 0.05 . 2 . . . . 28 ASN HB2 . 7210 1 292 . 1 1 28 28 ASN HB3 H 1 4.112 0.05 . 2 . . . . 28 ASN HB3 . 7210 1 293 . 1 1 28 28 ASN CA C 13 50.894 0.1 . 1 . . . . 28 ASN CA . 7210 1 294 . 1 1 28 28 ASN CB C 13 38.651 0.1 . 1 . . . . 28 ASN CB . 7210 1 295 . 1 1 28 28 ASN N N 15 122.941 0.05 . 1 . . . . 28 ASN N . 7210 1 296 . 1 1 29 29 PRO HA H 1 4.428 0.05 . 1 . . . . 29 PRO HA . 7210 1 297 . 1 1 29 29 PRO HB2 H 1 2.118 0.05 . 2 . . . . 29 PRO HB2 . 7210 1 298 . 1 1 29 29 PRO HB3 H 1 2.376 0.05 . 2 . . . . 29 PRO HB3 . 7210 1 299 . 1 1 29 29 PRO HG2 H 1 2.085 0.05 . 1 . . . . 29 PRO QG . 7210 1 300 . 1 1 29 29 PRO HG3 H 1 2.085 0.05 . 1 . . . . 29 PRO QG . 7210 1 301 . 1 1 29 29 PRO HD2 H 1 4.189 0.05 . 2 . . . . 29 PRO HD2 . 7210 1 302 . 1 1 29 29 PRO HD3 H 1 4.246 0.05 . 2 . . . . 29 PRO HD3 . 7210 1 303 . 1 1 29 29 PRO C C 13 176.749 0.1 . 1 . . . . 29 PRO C . 7210 1 304 . 1 1 29 29 PRO CA C 13 64.345 0.1 . 1 . . . . 29 PRO CA . 7210 1 305 . 1 1 29 29 PRO CB C 13 32.042 0.1 . 1 . . . . 29 PRO CB . 7210 1 306 . 1 1 29 29 PRO CD C 13 51.550 0.1 . 1 . . . . 29 PRO CD . 7210 1 307 . 1 1 30 30 ASP H H 1 7.254 0.05 . 1 . . . . 30 ASP HN . 7210 1 308 . 1 1 30 30 ASP HA H 1 4.768 0.05 . 1 . . . . 30 ASP HA . 7210 1 309 . 1 1 30 30 ASP HB2 H 1 2.427 0.05 . 2 . . . . 30 ASP HB2 . 7210 1 310 . 1 1 30 30 ASP HB3 H 1 2.923 0.05 . 2 . . . . 30 ASP HB3 . 7210 1 311 . 1 1 30 30 ASP C C 13 175.094 0.1 . 1 . . . . 30 ASP C . 7210 1 312 . 1 1 30 30 ASP CA C 13 53.094 0.1 . 1 . . . . 30 ASP CA . 7210 1 313 . 1 1 30 30 ASP CB C 13 41.212 0.1 . 1 . . . . 30 ASP CB . 7210 1 314 . 1 1 30 30 ASP N N 15 115.306 0.05 . 1 . . . . 30 ASP N . 7210 1 315 . 1 1 31 31 CYS H H 1 7.684 0.05 . 1 . . . . 31 CYS HN . 7210 1 316 . 1 1 31 31 CYS HA H 1 3.703 0.05 . 1 . . . . 31 CYS HA . 7210 1 317 . 1 1 31 31 CYS HB2 H 1 2.875 0.05 . 2 . . . . 31 CYS HB2 . 7210 1 318 . 1 1 31 31 CYS HB3 H 1 3.453 0.05 . 2 . . . . 31 CYS HB3 . 7210 1 319 . 1 1 31 31 CYS C C 13 176.730 0.1 . 1 . . . . 31 CYS C . 7210 1 320 . 1 1 31 31 CYS CA C 13 62.986 0.1 . 1 . . . . 31 CYS CA . 7210 1 321 . 1 1 31 31 CYS CB C 13 30.691 0.1 . 1 . . . . 31 CYS CB . 7210 1 322 . 1 1 31 31 CYS N N 15 125.191 0.05 . 1 . . . . 31 CYS N . 7210 1 323 . 1 1 32 32 SER H H 1 8.566 0.05 . 1 . . . . 32 SER HN . 7210 1 324 . 1 1 32 32 SER HA H 1 4.398 0.05 . 1 . . . . 32 SER HA . 7210 1 325 . 1 1 32 32 SER HB2 H 1 3.988 0.05 . 2 . . . . 32 SER HB2 . 7210 1 326 . 1 1 32 32 SER HB3 H 1 4.042 0.05 . 2 . . . . 32 SER HB3 . 7210 1 327 . 1 1 32 32 SER C C 13 174.630 0.1 . 1 . . . . 32 SER C . 7210 1 328 . 1 1 32 32 SER CA C 13 60.500 0.1 . 1 . . . . 32 SER CA . 7210 1 329 . 1 1 32 32 SER CB C 13 63.841 0.1 . 1 . . . . 32 SER CB . 7210 1 330 . 1 1 32 32 SER N N 15 123.081 0.05 . 1 . . . . 32 SER N . 7210 1 331 . 1 1 33 33 ILE H H 1 8.387 0.05 . 1 . . . . 33 ILE HN . 7210 1 332 . 1 1 33 33 ILE HA H 1 4.152 0.05 . 1 . . . . 33 ILE HA . 7210 1 333 . 1 1 33 33 ILE HB H 1 1.790 0.05 . 1 . . . . 33 ILE HB . 7210 1 334 . 1 1 33 33 ILE HG12 H 1 1.074 0.05 . 9 . . . . 33 ILE HG12 . 7210 1 335 . 1 1 33 33 ILE HG13 H 1 1.666 0.05 . 9 . . . . 33 ILE HG13 . 7210 1 336 . 1 1 33 33 ILE HG21 H 1 0.275 0.05 . 1 . . . . 33 ILE QG2 . 7210 1 337 . 1 1 33 33 ILE HG22 H 1 0.275 0.05 . 1 . . . . 33 ILE QG2 . 7210 1 338 . 1 1 33 33 ILE HG23 H 1 0.275 0.05 . 1 . . . . 33 ILE QG2 . 7210 1 339 . 1 1 33 33 ILE HD11 H 1 0.936 0.05 . 1 . . . . 33 ILE QD1 . 7210 1 340 . 1 1 33 33 ILE HD12 H 1 0.936 0.05 . 1 . . . . 33 ILE QD1 . 7210 1 341 . 1 1 33 33 ILE HD13 H 1 0.936 0.05 . 1 . . . . 33 ILE QD1 . 7210 1 342 . 1 1 33 33 ILE C C 13 177.686 0.1 . 1 . . . . 33 ILE C . 7210 1 343 . 1 1 33 33 ILE CA C 13 63.278 0.1 . 1 . . . . 33 ILE CA . 7210 1 344 . 1 1 33 33 ILE CB C 13 39.910 0.1 . 1 . . . . 33 ILE CB . 7210 1 345 . 1 1 33 33 ILE CG1 C 13 28.338 0.1 . 1 . . . . 33 ILE CG1 . 7210 1 346 . 1 1 33 33 ILE CG2 C 13 18.175 0.1 . 1 . . . . 33 ILE CG2 . 7210 1 347 . 1 1 33 33 ILE CD1 C 13 13.012 0.1 . 1 . . . . 33 ILE CD1 . 7210 1 348 . 1 1 33 33 ILE N N 15 125.733 0.05 . 1 . . . . 33 ILE N . 7210 1 349 . 1 1 34 34 GLU H H 1 9.256 0.05 . 1 . . . . 34 GLU HN . 7210 1 350 . 1 1 34 34 GLU HA H 1 3.810 0.05 . 1 . . . . 34 GLU HA . 7210 1 351 . 1 1 34 34 GLU HB2 H 1 1.677 0.05 . 2 . . . . 34 GLU HB2 . 7210 1 352 . 1 1 34 34 GLU HB3 H 1 1.930 0.05 . 2 . . . . 34 GLU HB3 . 7210 1 353 . 1 1 34 34 GLU HG2 H 1 2.056 0.05 . 2 . . . . 34 GLU HG2 . 7210 1 354 . 1 1 34 34 GLU HG3 H 1 2.347 0.05 . 2 . . . . 34 GLU HG3 . 7210 1 355 . 1 1 34 34 GLU C C 13 175.840 0.1 . 1 . . . . 34 GLU C . 7210 1 356 . 1 1 34 34 GLU CA C 13 62.853 0.1 . 1 . . . . 34 GLU CA . 7210 1 357 . 1 1 34 34 GLU CB C 13 30.023 0.1 . 1 . . . . 34 GLU CB . 7210 1 358 . 1 1 34 34 GLU CG C 13 36.534 0.1 . 1 . . . . 34 GLU CG . 7210 1 359 . 1 1 34 34 GLU N N 15 119.824 0.05 . 1 . . . . 34 GLU N . 7210 1 360 . 1 1 35 35 TRP H H 1 8.056 0.05 . 1 . . . . 35 TRP HN . 7210 1 361 . 1 1 35 35 TRP HA H 1 5.354 0.05 . 1 . . . . 35 TRP HA . 7210 1 362 . 1 1 35 35 TRP HB2 H 1 2.500 0.05 . 2 . . . . 35 TRP HB2 . 7210 1 363 . 1 1 35 35 TRP HB3 H 1 2.657 0.05 . 2 . . . . 35 TRP HB3 . 7210 1 364 . 1 1 35 35 TRP HD1 H 1 6.954 0.05 . 1 . . . . 35 TRP HD1 . 7210 1 365 . 1 1 35 35 TRP HE3 H 1 7.036 0.05 . 1 . . . . 35 TRP HE3 . 7210 1 366 . 1 1 35 35 TRP HZ2 H 1 7.421 0.05 . 4 . . . . 35 TRP HZ2 . 7210 1 367 . 1 1 35 35 TRP HZ3 H 1 6.880 0.05 . 4 . . . . 35 TRP HZ3 . 7210 1 368 . 1 1 35 35 TRP HH2 H 1 7.159 0.05 . 1 . . . . 35 TRP HH2 . 7210 1 369 . 1 1 35 35 TRP C C 13 174.825 0.1 . 1 . . . . 35 TRP C . 7210 1 370 . 1 1 35 35 TRP CA C 13 56.057 0.1 . 1 . . . . 35 TRP CA . 7210 1 371 . 1 1 35 35 TRP CB C 13 33.379 0.1 . 1 . . . . 35 TRP CB . 7210 1 372 . 1 1 35 35 TRP CD1 C 13 127.183 0.1 . 1 . . . . 35 TRP CD1 . 7210 1 373 . 1 1 35 35 TRP CE3 C 13 119.687 0.1 . 1 . . . . 35 TRP CE3 . 7210 1 374 . 1 1 35 35 TRP CZ2 C 13 114.772 0.1 . 1 . . . . 35 TRP CZ2 . 7210 1 375 . 1 1 35 35 TRP CZ3 C 13 121.820 0.1 . 1 . . . . 35 TRP CZ3 . 7210 1 376 . 1 1 35 35 TRP CH2 C 13 124.573 0.1 . 1 . . . . 35 TRP CH2 . 7210 1 377 . 1 1 35 35 TRP N N 15 121.086 0.05 . 1 . . . . 35 TRP N . 7210 1 378 . 1 1 36 36 PHE H H 1 9.233 0.05 . 1 . . . . 36 PHE HN . 7210 1 379 . 1 1 36 36 PHE HA H 1 4.905 0.05 . 1 . . . . 36 PHE HA . 7210 1 380 . 1 1 36 36 PHE HB2 H 1 2.832 0.05 . 2 . . . . 36 PHE HB2 . 7210 1 381 . 1 1 36 36 PHE HB3 H 1 3.247 0.05 . 2 . . . . 36 PHE HB3 . 7210 1 382 . 1 1 36 36 PHE HD1 H 1 6.977 0.05 . 1 . . . . 36 PHE QD . 7210 1 383 . 1 1 36 36 PHE HD2 H 1 6.977 0.05 . 1 . . . . 36 PHE QD . 7210 1 384 . 1 1 36 36 PHE HE1 H 1 6.998 0.05 . 1 . . . . 36 PHE QE . 7210 1 385 . 1 1 36 36 PHE HE2 H 1 6.998 0.05 . 1 . . . . 36 PHE QE . 7210 1 386 . 1 1 36 36 PHE HZ H 1 7.144 0.05 . 1 . . . . 36 PHE HZ . 7210 1 387 . 1 1 36 36 PHE C C 13 176.176 0.1 . 1 . . . . 36 PHE C . 7210 1 388 . 1 1 36 36 PHE CA C 13 56.134 0.1 . 1 . . . . 36 PHE CA . 7210 1 389 . 1 1 36 36 PHE CB C 13 42.730 0.1 . 1 . . . . 36 PHE CB . 7210 1 390 . 1 1 36 36 PHE CD1 C 13 131.809 0.1 . 1 . . . . 36 PHE CD1 . 7210 1 391 . 1 1 36 36 PHE CE1 C 13 130.867 0.1 . 1 . . . . 36 PHE CE1 . 7210 1 392 . 1 1 36 36 PHE CZ C 13 129.341 0.1 . 1 . . . . 36 PHE CZ . 7210 1 393 . 1 1 36 36 PHE N N 15 117.454 0.05 . 1 . . . . 36 PHE N . 7210 1 394 . 1 1 37 37 HIS H H 1 9.444 0.05 . 1 . . . . 37 HIS HN . 7210 1 395 . 1 1 37 37 HIS HA H 1 4.987 0.05 . 1 . . . . 37 HIS HA . 7210 1 396 . 1 1 37 37 HIS HB2 H 1 3.663 0.05 . 2 . . . . 37 HIS HB2 . 7210 1 397 . 1 1 37 37 HIS HB3 H 1 4.034 0.05 . 2 . . . . 37 HIS HB3 . 7210 1 398 . 1 1 37 37 HIS HD2 H 1 6.868 0.05 . 1 . . . . 37 HIS HD2 . 7210 1 399 . 1 1 37 37 HIS HE1 H 1 7.431 0.05 . 1 . . . . 37 HIS HE1 . 7210 1 400 . 1 1 37 37 HIS C C 13 178.166 0.1 . 1 . . . . 37 HIS C . 7210 1 401 . 1 1 37 37 HIS CA C 13 57.989 0.1 . 1 . . . . 37 HIS CA . 7210 1 402 . 1 1 37 37 HIS CB C 13 30.878 0.1 . 1 . . . . 37 HIS CB . 7210 1 403 . 1 1 37 37 HIS CD2 C 13 118.947 0.1 . 1 . . . . 37 HIS CD2 . 7210 1 404 . 1 1 37 37 HIS CE1 C 13 137.693 0.1 . 1 . . . . 37 HIS CE1 . 7210 1 405 . 1 1 37 37 HIS N N 15 122.693 0.05 . 1 . . . . 37 HIS N . 7210 1 406 . 1 1 38 38 PHE H H 1 8.449 0.05 . 1 . . . . 38 PHE HN . 7210 1 407 . 1 1 38 38 PHE HA H 1 3.958 0.05 . 1 . . . . 38 PHE HA . 7210 1 408 . 1 1 38 38 PHE HB2 H 1 3.107 0.05 . 2 . . . . 38 PHE HB2 . 7210 1 409 . 1 1 38 38 PHE HB3 H 1 3.362 0.05 . 2 . . . . 38 PHE HB3 . 7210 1 410 . 1 1 38 38 PHE HD1 H 1 6.888 0.05 . 1 . . . . 38 PHE QD . 7210 1 411 . 1 1 38 38 PHE HD2 H 1 6.888 0.05 . 1 . . . . 38 PHE QD . 7210 1 412 . 1 1 38 38 PHE HE1 H 1 6.659 0.05 . 1 . . . . 38 PHE QE . 7210 1 413 . 1 1 38 38 PHE HE2 H 1 6.659 0.05 . 1 . . . . 38 PHE QE . 7210 1 414 . 1 1 38 38 PHE HZ H 1 6.916 0.05 . 1 . . . . 38 PHE HZ . 7210 1 415 . 1 1 38 38 PHE C C 13 178.692 0.1 . 1 . . . . 38 PHE C . 7210 1 416 . 1 1 38 38 PHE CA C 13 60.740 0.1 . 1 . . . . 38 PHE CA . 7210 1 417 . 1 1 38 38 PHE CB C 13 37.739 0.1 . 1 . . . . 38 PHE CB . 7210 1 418 . 1 1 38 38 PHE CD1 C 13 131.014 0.1 . 1 . . . . 38 PHE CD1 . 7210 1 419 . 1 1 38 38 PHE CE1 C 13 129.233 0.1 . 1 . . . . 38 PHE CE1 . 7210 1 420 . 1 1 38 38 PHE CZ C 13 128.414 0.1 . 1 . . . . 38 PHE CZ . 7210 1 421 . 1 1 38 38 PHE N N 15 124.251 0.05 . 1 . . . . 38 PHE N . 7210 1 422 . 1 1 39 39 ALA H H 1 9.102 0.05 . 1 . . . . 39 ALA HN . 7210 1 423 . 1 1 39 39 ALA HA H 1 4.325 0.05 . 1 . . . . 39 ALA HA . 7210 1 424 . 1 1 39 39 ALA HB1 H 1 1.620 0.05 . 1 . . . . 39 ALA QB . 7210 1 425 . 1 1 39 39 ALA HB2 H 1 1.620 0.05 . 1 . . . . 39 ALA QB . 7210 1 426 . 1 1 39 39 ALA HB3 H 1 1.620 0.05 . 1 . . . . 39 ALA QB . 7210 1 427 . 1 1 39 39 ALA C C 13 181.189 0.1 . 1 . . . . 39 ALA C . 7210 1 428 . 1 1 39 39 ALA CA C 13 55.328 0.1 . 1 . . . . 39 ALA CA . 7210 1 429 . 1 1 39 39 ALA CB C 13 18.294 0.1 . 1 . . . . 39 ALA CB . 7210 1 430 . 1 1 39 39 ALA N N 15 116.531 0.05 . 1 . . . . 39 ALA N . 7210 1 431 . 1 1 40 40 CYS H H 1 7.386 0.05 . 1 . . . . 40 CYS HN . 7210 1 432 . 1 1 40 40 CYS HA H 1 4.265 0.05 . 1 . . . . 40 CYS HA . 7210 1 433 . 1 1 40 40 CYS HB2 H 1 3.279 0.05 . 2 . . . . 40 CYS HB2 . 7210 1 434 . 1 1 40 40 CYS HB3 H 1 3.395 0.05 . 2 . . . . 40 CYS HB3 . 7210 1 435 . 1 1 40 40 CYS C C 13 176.891 0.1 . 1 . . . . 40 CYS C . 7210 1 436 . 1 1 40 40 CYS CA C 13 62.545 0.1 . 1 . . . . 40 CYS CA . 7210 1 437 . 1 1 40 40 CYS CB C 13 30.522 0.1 . 1 . . . . 40 CYS CB . 7210 1 438 . 1 1 40 40 CYS N N 15 117.135 0.05 . 1 . . . . 40 CYS N . 7210 1 439 . 1 1 41 41 VAL H H 1 7.375 0.05 . 1 . . . . 41 VAL HN . 7210 1 440 . 1 1 41 41 VAL HA H 1 4.739 0.05 . 1 . . . . 41 VAL HA . 7210 1 441 . 1 1 41 41 VAL HB H 1 2.788 0.05 . 1 . . . . 41 VAL HB . 7210 1 442 . 1 1 41 41 VAL HG11 H 1 0.838 0.05 . 2 . . . . 41 VAL QG1 . 7210 1 443 . 1 1 41 41 VAL HG12 H 1 0.838 0.05 . 2 . . . . 41 VAL QG1 . 7210 1 444 . 1 1 41 41 VAL HG13 H 1 0.838 0.05 . 2 . . . . 41 VAL QG1 . 7210 1 445 . 1 1 41 41 VAL HG21 H 1 1.013 0.05 . 2 . . . . 41 VAL QG2 . 7210 1 446 . 1 1 41 41 VAL HG22 H 1 1.013 0.05 . 2 . . . . 41 VAL QG2 . 7210 1 447 . 1 1 41 41 VAL HG23 H 1 1.013 0.05 . 2 . . . . 41 VAL QG2 . 7210 1 448 . 1 1 41 41 VAL C C 13 175.755 0.1 . 1 . . . . 41 VAL C . 7210 1 449 . 1 1 41 41 VAL CA C 13 60.027 0.1 . 1 . . . . 41 VAL CA . 7210 1 450 . 1 1 41 41 VAL CB C 13 31.744 0.1 . 1 . . . . 41 VAL CB . 7210 1 451 . 1 1 41 41 VAL CG1 C 13 17.909 0.1 . 2 . . . . 41 VAL CG1 . 7210 1 452 . 1 1 41 41 VAL CG2 C 13 22.877 0.1 . 2 . . . . 41 VAL CG2 . 7210 1 453 . 1 1 41 41 VAL N N 15 136.697 0.05 . 1 . . . . 41 VAL N . 7210 1 454 . 1 1 42 42 GLY H H 1 7.577 0.05 . 1 . . . . 42 GLY HN . 7210 1 455 . 1 1 42 42 GLY HA2 H 1 3.888 0.05 . 2 . . . . 42 GLY HA1 . 7210 1 456 . 1 1 42 42 GLY HA3 H 1 4.018 0.05 . 2 . . . . 42 GLY HA2 . 7210 1 457 . 1 1 42 42 GLY C C 13 174.602 0.1 . 1 . . . . 42 GLY C . 7210 1 458 . 1 1 42 42 GLY CA C 13 46.880 0.1 . 1 . . . . 42 GLY CA . 7210 1 459 . 1 1 42 42 GLY N N 15 108.932 0.05 . 1 . . . . 42 GLY N . 7210 1 460 . 1 1 43 43 LEU H H 1 7.860 0.05 . 1 . . . . 43 LEU HN . 7210 1 461 . 1 1 43 43 LEU HA H 1 4.551 0.05 . 1 . . . . 43 LEU HA . 7210 1 462 . 1 1 43 43 LEU HB2 H 1 0.525 0.05 . 2 . . . . 43 LEU HB2 . 7210 1 463 . 1 1 43 43 LEU HB3 H 1 0.884 0.05 . 2 . . . . 43 LEU HB3 . 7210 1 464 . 1 1 43 43 LEU HG H 1 1.244 0.05 . 1 . . . . 43 LEU HG . 7210 1 465 . 1 1 43 43 LEU HD11 H 1 -0.321 0.05 . 2 . . . . 43 LEU QD1 . 7210 1 466 . 1 1 43 43 LEU HD12 H 1 -0.321 0.05 . 2 . . . . 43 LEU QD1 . 7210 1 467 . 1 1 43 43 LEU HD13 H 1 -0.321 0.05 . 2 . . . . 43 LEU QD1 . 7210 1 468 . 1 1 43 43 LEU HD21 H 1 0.632 0.05 . 2 . . . . 43 LEU QD2 . 7210 1 469 . 1 1 43 43 LEU HD22 H 1 0.632 0.05 . 2 . . . . 43 LEU QD2 . 7210 1 470 . 1 1 43 43 LEU HD23 H 1 0.632 0.05 . 2 . . . . 43 LEU QD2 . 7210 1 471 . 1 1 43 43 LEU C C 13 177.098 0.1 . 1 . . . . 43 LEU C . 7210 1 472 . 1 1 43 43 LEU CA C 13 53.844 0.1 . 1 . . . . 43 LEU CA . 7210 1 473 . 1 1 43 43 LEU CB C 13 44.020 0.1 . 1 . . . . 43 LEU CB . 7210 1 474 . 1 1 43 43 LEU CG C 13 26.135 0.1 . 1 . . . . 43 LEU CG . 7210 1 475 . 1 1 43 43 LEU CD1 C 13 25.677 0.1 . 2 . . . . 43 LEU CD1 . 7210 1 476 . 1 1 43 43 LEU CD2 C 13 22.621 0.1 . 2 . . . . 43 LEU CD2 . 7210 1 477 . 1 1 43 43 LEU N N 15 119.659 0.05 . 1 . . . . 43 LEU N . 7210 1 478 . 1 1 44 44 THR H H 1 8.811 0.05 . 1 . . . . 44 THR HN . 7210 1 479 . 1 1 44 44 THR HA H 1 4.460 0.05 . 1 . . . . 44 THR HA . 7210 1 480 . 1 1 44 44 THR HB H 1 4.293 0.05 . 1 . . . . 44 THR HB . 7210 1 481 . 1 1 44 44 THR HG21 H 1 1.205 0.05 . 1 . . . . 44 THR QG2 . 7210 1 482 . 1 1 44 44 THR HG22 H 1 1.205 0.05 . 1 . . . . 44 THR QG2 . 7210 1 483 . 1 1 44 44 THR HG23 H 1 1.205 0.05 . 1 . . . . 44 THR QG2 . 7210 1 484 . 1 1 44 44 THR C C 13 174.348 0.1 . 1 . . . . 44 THR C . 7210 1 485 . 1 1 44 44 THR CA C 13 62.247 0.1 . 1 . . . . 44 THR CA . 7210 1 486 . 1 1 44 44 THR CB C 13 70.021 0.1 . 1 . . . . 44 THR CB . 7210 1 487 . 1 1 44 44 THR CG2 C 13 21.894 0.1 . 1 . . . . 44 THR CG2 . 7210 1 488 . 1 1 44 44 THR N N 15 110.959 0.05 . 1 . . . . 44 THR N . 7210 1 489 . 1 1 45 45 THR H H 1 7.455 0.05 . 1 . . . . 45 THR HN . 7210 1 490 . 1 1 45 45 THR HA H 1 4.571 0.05 . 1 . . . . 45 THR HA . 7210 1 491 . 1 1 45 45 THR HB H 1 4.065 0.05 . 1 . . . . 45 THR HB . 7210 1 492 . 1 1 45 45 THR HG21 H 1 1.118 0.05 . 1 . . . . 45 THR QG2 . 7210 1 493 . 1 1 45 45 THR HG22 H 1 1.118 0.05 . 1 . . . . 45 THR QG2 . 7210 1 494 . 1 1 45 45 THR HG23 H 1 1.118 0.05 . 1 . . . . 45 THR QG2 . 7210 1 495 . 1 1 45 45 THR C C 13 172.827 0.1 . 1 . . . . 45 THR C . 7210 1 496 . 1 1 45 45 THR CA C 13 60.196 0.1 . 1 . . . . 45 THR CA . 7210 1 497 . 1 1 45 45 THR CB C 13 71.019 0.1 . 1 . . . . 45 THR CB . 7210 1 498 . 1 1 45 45 THR CG2 C 13 20.843 0.1 . 1 . . . . 45 THR CG2 . 7210 1 499 . 1 1 45 45 THR N N 15 114.997 0.05 . 1 . . . . 45 THR N . 7210 1 500 . 1 1 46 46 LYS H H 1 8.685 0.05 . 1 . . . . 46 LYS HN . 7210 1 501 . 1 1 46 46 LYS HA H 1 4.011 0.05 . 1 . . . . 46 LYS HA . 7210 1 502 . 1 1 46 46 LYS HB2 H 1 1.940 0.05 . 1 . . . . 46 LYS QB . 7210 1 503 . 1 1 46 46 LYS HB3 H 1 1.940 0.05 . 1 . . . . 46 LYS QB . 7210 1 504 . 1 1 46 46 LYS HG2 H 1 1.452 0.05 . 2 . . . . 46 LYS HG2 . 7210 1 505 . 1 1 46 46 LYS HG3 H 1 1.641 0.05 . 2 . . . . 46 LYS HG3 . 7210 1 506 . 1 1 46 46 LYS HD2 H 1 1.791 0.05 . 1 . . . . 46 LYS QD . 7210 1 507 . 1 1 46 46 LYS HD3 H 1 1.791 0.05 . 1 . . . . 46 LYS QD . 7210 1 508 . 1 1 46 46 LYS HE2 H 1 3.123 0.05 . 1 . . . . 46 LYS QE . 7210 1 509 . 1 1 46 46 LYS HE3 H 1 3.123 0.05 . 1 . . . . 46 LYS QE . 7210 1 510 . 1 1 46 46 LYS CA C 13 55.334 0.1 . 1 . . . . 46 LYS CA . 7210 1 511 . 1 1 46 46 LYS CB C 13 33.124 0.1 . 1 . . . . 46 LYS CB . 7210 1 512 . 1 1 46 46 LYS CG C 13 24.810 0.1 . 1 . . . . 46 LYS CG . 7210 1 513 . 1 1 46 46 LYS CD C 13 29.625 0.1 . 1 . . . . 46 LYS CD . 7210 1 514 . 1 1 46 46 LYS N N 15 126.165 0.05 . 1 . . . . 46 LYS N . 7210 1 515 . 1 1 47 47 PRO HA H 1 4.410 0.05 . 1 . . . . 47 PRO HA . 7210 1 516 . 1 1 47 47 PRO HB2 H 1 1.953 0.05 . 2 . . . . 47 PRO HB2 . 7210 1 517 . 1 1 47 47 PRO HB3 H 1 2.316 0.05 . 2 . . . . 47 PRO HB3 . 7210 1 518 . 1 1 47 47 PRO HG2 H 1 1.747 0.05 . 2 . . . . 47 PRO HG2 . 7210 1 519 . 1 1 47 47 PRO HG3 H 1 1.822 0.05 . 2 . . . . 47 PRO HG3 . 7210 1 520 . 1 1 47 47 PRO HD2 H 1 3.344 0.05 . 2 . . . . 47 PRO HD2 . 7210 1 521 . 1 1 47 47 PRO HD3 H 1 3.555 0.05 . 2 . . . . 47 PRO HD3 . 7210 1 522 . 1 1 47 47 PRO C C 13 176.246 0.1 . 1 . . . . 47 PRO C . 7210 1 523 . 1 1 47 47 PRO CA C 13 62.956 0.1 . 1 . . . . 47 PRO CA . 7210 1 524 . 1 1 47 47 PRO CB C 13 32.241 0.1 . 1 . . . . 47 PRO CB . 7210 1 525 . 1 1 47 47 PRO CG C 13 27.344 0.1 . 1 . . . . 47 PRO CG . 7210 1 526 . 1 1 47 47 PRO CD C 13 51.000 0.1 . 1 . . . . 47 PRO CD . 7210 1 527 . 1 1 48 48 ARG H H 1 8.576 0.05 . 1 . . . . 48 ARG HN . 7210 1 528 . 1 1 48 48 ARG HA H 1 4.337 0.05 . 1 . . . . 48 ARG HA . 7210 1 529 . 1 1 48 48 ARG HB2 H 1 1.739 0.05 . 2 . . . . 48 ARG HB2 . 7210 1 530 . 1 1 48 48 ARG HB3 H 1 1.869 0.05 . 2 . . . . 48 ARG HB3 . 7210 1 531 . 1 1 48 48 ARG HG2 H 1 1.661 0.05 . 1 . . . . 48 ARG QG . 7210 1 532 . 1 1 48 48 ARG HG3 H 1 1.661 0.05 . 1 . . . . 48 ARG QG . 7210 1 533 . 1 1 48 48 ARG HD2 H 1 3.218 0.05 . 1 . . . . 48 ARG QD . 7210 1 534 . 1 1 48 48 ARG HD3 H 1 3.218 0.05 . 1 . . . . 48 ARG QD . 7210 1 535 . 1 1 48 48 ARG C C 13 177.025 0.1 . 1 . . . . 48 ARG C . 7210 1 536 . 1 1 48 48 ARG CA C 13 56.310 0.1 . 1 . . . . 48 ARG CA . 7210 1 537 . 1 1 48 48 ARG CB C 13 30.387 0.1 . 1 . . . . 48 ARG CB . 7210 1 538 . 1 1 48 48 ARG CG C 13 27.249 0.1 . 1 . . . . 48 ARG CG . 7210 1 539 . 1 1 48 48 ARG CD C 13 43.238 0.1 . 1 . . . . 48 ARG CD . 7210 1 540 . 1 1 48 48 ARG N N 15 121.353 0.05 . 1 . . . . 48 ARG N . 7210 1 541 . 1 1 49 49 GLY H H 1 8.100 0.05 . 1 . . . . 49 GLY HN . 7210 1 542 . 1 1 49 49 GLY HA2 H 1 3.953 0.05 . 2 . . . . 49 GLY HA1 . 7210 1 543 . 1 1 49 49 GLY HA3 H 1 4.049 0.05 . 2 . . . . 49 GLY HA2 . 7210 1 544 . 1 1 49 49 GLY C C 13 173.182 0.1 . 1 . . . . 49 GLY C . 7210 1 545 . 1 1 49 49 GLY CA C 13 44.332 0.1 . 1 . . . . 49 GLY CA . 7210 1 546 . 1 1 49 49 GLY N N 15 110.577 0.05 . 1 . . . . 49 GLY N . 7210 1 547 . 1 1 50 50 LYS H H 1 8.203 0.05 . 1 . . . . 50 LYS HN . 7210 1 548 . 1 1 50 50 LYS HA H 1 4.289 0.05 . 1 . . . . 50 LYS HA . 7210 1 549 . 1 1 50 50 LYS HB2 H 1 1.706 0.05 . 1 . . . . 50 LYS QB . 7210 1 550 . 1 1 50 50 LYS HB3 H 1 1.706 0.05 . 1 . . . . 50 LYS QB . 7210 1 551 . 1 1 50 50 LYS HG2 H 1 1.337 0.05 . 2 . . . . 50 LYS HG2 . 7210 1 552 . 1 1 50 50 LYS HG3 H 1 1.539 0.05 . 2 . . . . 50 LYS HG3 . 7210 1 553 . 1 1 50 50 LYS HD2 H 1 1.654 0.05 . 1 . . . . 50 LYS QD . 7210 1 554 . 1 1 50 50 LYS HD3 H 1 1.654 0.05 . 1 . . . . 50 LYS QD . 7210 1 555 . 1 1 50 50 LYS HE2 H 1 3.221 0.05 . 1 . . . . 50 LYS QE . 7210 1 556 . 1 1 50 50 LYS HE3 H 1 3.221 0.05 . 1 . . . . 50 LYS QE . 7210 1 557 . 1 1 50 50 LYS C C 13 176.458 0.1 . 1 . . . . 50 LYS C . 7210 1 558 . 1 1 50 50 LYS CA C 13 56.304 0.1 . 1 . . . . 50 LYS CA . 7210 1 559 . 1 1 50 50 LYS CB C 13 33.743 0.1 . 1 . . . . 50 LYS CB . 7210 1 560 . 1 1 50 50 LYS CG C 13 25.322 0.1 . 1 . . . . 50 LYS CG . 7210 1 561 . 1 1 50 50 LYS CD C 13 29.161 0.1 . 1 . . . . 50 LYS CD . 7210 1 562 . 1 1 50 50 LYS CE C 13 42.479 0.1 . 1 . . . . 50 LYS CE . 7210 1 563 . 1 1 50 50 LYS N N 15 120.226 0.05 . 1 . . . . 50 LYS N . 7210 1 564 . 1 1 51 51 TRP H H 1 9.630 0.05 . 1 . . . . 51 TRP HN . 7210 1 565 . 1 1 51 51 TRP HA H 1 4.370 0.05 . 1 . . . . 51 TRP HA . 7210 1 566 . 1 1 51 51 TRP HB2 H 1 2.705 0.05 . 2 . . . . 51 TRP HB2 . 7210 1 567 . 1 1 51 51 TRP HB3 H 1 3.201 0.05 . 2 . . . . 51 TRP HB3 . 7210 1 568 . 1 1 51 51 TRP HD1 H 1 7.202 0.05 . 1 . . . . 51 TRP HD1 . 7210 1 569 . 1 1 51 51 TRP HE3 H 1 7.442 0.05 . 1 . . . . 51 TRP HE3 . 7210 1 570 . 1 1 51 51 TRP HZ2 H 1 6.920 0.05 . 4 . . . . 51 TRP HZ2 . 7210 1 571 . 1 1 51 51 TRP HZ3 H 1 6.378 0.05 . 4 . . . . 51 TRP HZ3 . 7210 1 572 . 1 1 51 51 TRP HH2 H 1 5.846 0.05 . 1 . . . . 51 TRP HH2 . 7210 1 573 . 1 1 51 51 TRP C C 13 172.081 0.1 . 1 . . . . 51 TRP C . 7210 1 574 . 1 1 51 51 TRP CA C 13 58.917 0.1 . 1 . . . . 51 TRP CA . 7210 1 575 . 1 1 51 51 TRP CB C 13 31.272 0.1 . 1 . . . . 51 TRP CB . 7210 1 576 . 1 1 51 51 TRP CD1 C 13 126.166 0.1 . 1 . . . . 51 TRP CD1 . 7210 1 577 . 1 1 51 51 TRP CE3 C 13 123.029 0.1 . 1 . . . . 51 TRP CE3 . 7210 1 578 . 1 1 51 51 TRP CZ2 C 13 112.821 0.1 . 1 . . . . 51 TRP CZ2 . 7210 1 579 . 1 1 51 51 TRP CZ3 C 13 120.204 0.1 . 1 . . . . 51 TRP CZ3 . 7210 1 580 . 1 1 51 51 TRP CH2 C 13 122.631 0.1 . 1 . . . . 51 TRP CH2 . 7210 1 581 . 1 1 51 51 TRP N N 15 126.462 0.05 . 1 . . . . 51 TRP N . 7210 1 582 . 1 1 52 52 PHE H H 1 6.967 0.05 . 1 . . . . 52 PHE HN . 7210 1 583 . 1 1 52 52 PHE HA H 1 5.025 0.05 . 1 . . . . 52 PHE HA . 7210 1 584 . 1 1 52 52 PHE HB2 H 1 2.281 0.05 . 2 . . . . 52 PHE HB2 . 7210 1 585 . 1 1 52 52 PHE HB3 H 1 2.427 0.05 . 2 . . . . 52 PHE HB3 . 7210 1 586 . 1 1 52 52 PHE C C 13 173.746 0.1 . 1 . . . . 52 PHE C . 7210 1 587 . 1 1 52 52 PHE CA C 13 54.262 0.1 . 1 . . . . 52 PHE CA . 7210 1 588 . 1 1 52 52 PHE CB C 13 41.732 0.1 . 1 . . . . 52 PHE CB . 7210 1 589 . 1 1 52 52 PHE N N 15 123.602 0.05 . 1 . . . . 52 PHE N . 7210 1 590 . 1 1 53 53 CYS H H 1 8.739 0.05 . 1 . . . . 53 CYS HN . 7210 1 591 . 1 1 53 53 CYS HA H 1 3.576 0.05 . 1 . . . . 53 CYS HA . 7210 1 592 . 1 1 53 53 CYS HB2 H 1 1.915 0.05 . 2 . . . . 53 CYS HB2 . 7210 1 593 . 1 1 53 53 CYS HB3 H 1 2.276 0.05 . 2 . . . . 53 CYS HB3 . 7210 1 594 . 1 1 53 53 CYS CA C 13 57.613 0.1 . 1 . . . . 53 CYS CA . 7210 1 595 . 1 1 53 53 CYS CB C 13 30.395 0.1 . 1 . . . . 53 CYS CB . 7210 1 596 . 1 1 53 53 CYS N N 15 125.541 0.05 . 1 . . . . 53 CYS N . 7210 1 597 . 1 1 54 54 PRO HA H 1 4.132 0.05 . 1 . . . . 54 PRO HA . 7210 1 598 . 1 1 54 54 PRO HB2 H 1 1.909 0.05 . 2 . . . . 54 PRO HB2 . 7210 1 599 . 1 1 54 54 PRO HB3 H 1 2.453 0.05 . 2 . . . . 54 PRO HB3 . 7210 1 600 . 1 1 54 54 PRO HG2 H 1 2.105 0.05 . 2 . . . . 54 PRO HG2 . 7210 1 601 . 1 1 54 54 PRO HG3 H 1 2.173 0.05 . 2 . . . . 54 PRO HG3 . 7210 1 602 . 1 1 54 54 PRO HD2 H 1 3.374 0.05 . 2 . . . . 54 PRO HD2 . 7210 1 603 . 1 1 54 54 PRO HD3 H 1 3.497 0.05 . 2 . . . . 54 PRO HD3 . 7210 1 604 . 1 1 54 54 PRO C C 13 178.930 0.1 . 1 . . . . 54 PRO C . 7210 1 605 . 1 1 54 54 PRO CA C 13 66.086 0.1 . 1 . . . . 54 PRO CA . 7210 1 606 . 1 1 54 54 PRO CB C 13 32.086 0.1 . 1 . . . . 54 PRO CB . 7210 1 607 . 1 1 54 54 PRO CD C 13 50.077 0.1 . 1 . . . . 54 PRO CD . 7210 1 608 . 1 1 55 55 ARG H H 1 8.210 0.05 . 1 . . . . 55 ARG HN . 7210 1 609 . 1 1 55 55 ARG HA H 1 4.188 0.05 . 1 . . . . 55 ARG HA . 7210 1 610 . 1 1 55 55 ARG HB2 H 1 2.007 0.05 . 2 . . . . 55 ARG HB2 . 7210 1 611 . 1 1 55 55 ARG HB3 H 1 2.065 0.05 . 2 . . . . 55 ARG HB3 . 7210 1 612 . 1 1 55 55 ARG HG2 H 1 1.676 0.05 . 2 . . . . 55 ARG HG2 . 7210 1 613 . 1 1 55 55 ARG HG3 H 1 1.759 0.05 . 2 . . . . 55 ARG HG3 . 7210 1 614 . 1 1 55 55 ARG HD2 H 1 3.261 0.05 . 1 . . . . 55 ARG QD . 7210 1 615 . 1 1 55 55 ARG HD3 H 1 3.261 0.05 . 1 . . . . 55 ARG QD . 7210 1 616 . 1 1 55 55 ARG C C 13 178.913 0.1 . 1 . . . . 55 ARG C . 7210 1 617 . 1 1 55 55 ARG CA C 13 58.885 0.1 . 1 . . . . 55 ARG CA . 7210 1 618 . 1 1 55 55 ARG CB C 13 30.476 0.1 . 1 . . . . 55 ARG CB . 7210 1 619 . 1 1 55 55 ARG CG C 13 27.138 0.1 . 1 . . . . 55 ARG CG . 7210 1 620 . 1 1 55 55 ARG CD C 13 43.317 0.1 . 1 . . . . 55 ARG CD . 7210 1 621 . 1 1 55 55 ARG N N 15 118.255 0.05 . 1 . . . . 55 ARG N . 7210 1 622 . 1 1 56 56 CYS H H 1 8.761 0.05 . 1 . . . . 56 CYS HN . 7210 1 623 . 1 1 56 56 CYS HA H 1 3.908 0.05 . 1 . . . . 56 CYS HA . 7210 1 624 . 1 1 56 56 CYS HB2 H 1 2.795 0.05 . 2 . . . . 56 CYS HB2 . 7210 1 625 . 1 1 56 56 CYS HB3 H 1 2.921 0.05 . 2 . . . . 56 CYS HB3 . 7210 1 626 . 1 1 56 56 CYS C C 13 178.276 0.1 . 1 . . . . 56 CYS C . 7210 1 627 . 1 1 56 56 CYS CA C 13 63.918 0.1 . 1 . . . . 56 CYS CA . 7210 1 628 . 1 1 56 56 CYS CB C 13 29.739 0.1 . 1 . . . . 56 CYS CB . 7210 1 629 . 1 1 56 56 CYS N N 15 124.710 0.05 . 1 . . . . 56 CYS N . 7210 1 630 . 1 1 57 57 SER H H 1 8.669 0.05 . 1 . . . . 57 SER HN . 7210 1 631 . 1 1 57 57 SER HA H 1 3.834 0.05 . 1 . . . . 57 SER HA . 7210 1 632 . 1 1 57 57 SER HB2 H 1 3.640 0.05 . 2 . . . . 57 SER HB2 . 7210 1 633 . 1 1 57 57 SER HB3 H 1 3.779 0.05 . 2 . . . . 57 SER HB3 . 7210 1 634 . 1 1 57 57 SER C C 13 175.623 0.1 . 1 . . . . 57 SER C . 7210 1 635 . 1 1 57 57 SER CA C 13 61.053 0.1 . 1 . . . . 57 SER CA . 7210 1 636 . 1 1 57 57 SER CB C 13 63.020 0.1 . 1 . . . . 57 SER CB . 7210 1 637 . 1 1 57 57 SER N N 15 114.488 0.05 . 1 . . . . 57 SER N . 7210 1 638 . 1 1 58 58 GLN H H 1 7.458 0.05 . 1 . . . . 58 GLN HN . 7210 1 639 . 1 1 58 58 GLN HA H 1 4.100 0.05 . 1 . . . . 58 GLN HA . 7210 1 640 . 1 1 58 58 GLN HB2 H 1 2.094 0.05 . 2 . . . . 58 GLN HB2 . 7210 1 641 . 1 1 58 58 GLN HB3 H 1 2.158 0.05 . 2 . . . . 58 GLN HB3 . 7210 1 642 . 1 1 58 58 GLN HG2 H 1 2.394 0.05 . 2 . . . . 58 GLN HG2 . 7210 1 643 . 1 1 58 58 GLN HG3 H 1 2.444 0.05 . 2 . . . . 58 GLN HG3 . 7210 1 644 . 1 1 58 58 GLN C C 13 177.260 0.1 . 1 . . . . 58 GLN C . 7210 1 645 . 1 1 58 58 GLN CA C 13 57.443 0.1 . 1 . . . . 58 GLN CA . 7210 1 646 . 1 1 58 58 GLN CB C 13 28.786 0.1 . 1 . . . . 58 GLN CB . 7210 1 647 . 1 1 58 58 GLN CG C 13 33.732 0.1 . 1 . . . . 58 GLN CG . 7210 1 648 . 1 1 58 58 GLN N N 15 120.051 0.05 . 1 . . . . 58 GLN N . 7210 1 649 . 1 1 59 59 GLU H H 1 7.774 0.05 . 1 . . . . 59 GLU HN . 7210 1 650 . 1 1 59 59 GLU HA H 1 4.125 0.05 . 1 . . . . 59 GLU HA . 7210 1 651 . 1 1 59 59 GLU HB2 H 1 1.920 0.05 . 2 . . . . 59 GLU HB2 . 7210 1 652 . 1 1 59 59 GLU HB3 H 1 2.031 0.05 . 2 . . . . 59 GLU HB3 . 7210 1 653 . 1 1 59 59 GLU HG2 H 1 2.209 0.05 . 2 . . . . 59 GLU HG2 . 7210 1 654 . 1 1 59 59 GLU HG3 H 1 2.312 0.05 . 2 . . . . 59 GLU HG3 . 7210 1 655 . 1 1 59 59 GLU C C 13 177.200 0.1 . 1 . . . . 59 GLU C . 7210 1 656 . 1 1 59 59 GLU CA C 13 57.818 0.1 . 1 . . . . 59 GLU CA . 7210 1 657 . 1 1 59 59 GLU CB C 13 30.020 0.1 . 1 . . . . 59 GLU CB . 7210 1 658 . 1 1 59 59 GLU CG C 13 36.256 0.1 . 1 . . . . 59 GLU CG . 7210 1 659 . 1 1 59 59 GLU N N 15 119.184 0.05 . 1 . . . . 59 GLU N . 7210 1 660 . 1 1 60 60 ARG H H 1 7.723 0.05 . 1 . . . . 60 ARG HN . 7210 1 661 . 1 1 60 60 ARG HA H 1 4.150 0.05 . 1 . . . . 60 ARG HA . 7210 1 662 . 1 1 60 60 ARG HB2 H 1 1.570 0.05 . 2 . . . . 60 ARG HB2 . 7210 1 663 . 1 1 60 60 ARG HB3 H 1 1.740 0.05 . 2 . . . . 60 ARG HB3 . 7210 1 664 . 1 1 60 60 ARG HG2 H 1 1.435 0.05 . 1 . . . . 60 ARG QG . 7210 1 665 . 1 1 60 60 ARG HG3 H 1 1.435 0.05 . 1 . . . . 60 ARG QG . 7210 1 666 . 1 1 60 60 ARG HD2 H 1 2.621 0.05 . 1 . . . . 60 ARG QD . 7210 1 667 . 1 1 60 60 ARG HD3 H 1 2.621 0.05 . 1 . . . . 60 ARG QD . 7210 1 668 . 1 1 60 60 ARG C C 13 176.365 0.1 . 1 . . . . 60 ARG C . 7210 1 669 . 1 1 60 60 ARG CA C 13 56.483 0.1 . 1 . . . . 60 ARG CA . 7210 1 670 . 1 1 60 60 ARG CB C 13 30.361 0.1 . 1 . . . . 60 ARG CB . 7210 1 671 . 1 1 60 60 ARG CG C 13 27.085 0.1 . 1 . . . . 60 ARG CG . 7210 1 672 . 1 1 60 60 ARG CD C 13 42.939 0.1 . 1 . . . . 60 ARG CD . 7210 1 673 . 1 1 60 60 ARG N N 15 119.332 0.05 . 1 . . . . 60 ARG N . 7210 1 674 . 1 1 61 61 LYS H H 1 7.784 0.05 . 1 . . . . 61 LYS HN . 7210 1 675 . 1 1 61 61 LYS HA H 1 4.219 0.05 . 1 . . . . 61 LYS HA . 7210 1 676 . 1 1 61 61 LYS HB2 H 1 1.738 0.05 . 2 . . . . 61 LYS HB2 . 7210 1 677 . 1 1 61 61 LYS HB3 H 1 1.819 0.05 . 2 . . . . 61 LYS HB3 . 7210 1 678 . 1 1 61 61 LYS HG2 H 1 1.386 0.05 . 1 . . . . 61 LYS QG . 7210 1 679 . 1 1 61 61 LYS HG3 H 1 1.386 0.05 . 1 . . . . 61 LYS QG . 7210 1 680 . 1 1 61 61 LYS HD2 H 1 1.640 0.05 . 1 . . . . 61 LYS QD . 7210 1 681 . 1 1 61 61 LYS HD3 H 1 1.640 0.05 . 1 . . . . 61 LYS QD . 7210 1 682 . 1 1 61 61 LYS HE2 H 1 2.949 0.05 . 1 . . . . 61 LYS QE . 7210 1 683 . 1 1 61 61 LYS HE3 H 1 2.949 0.05 . 1 . . . . 61 LYS QE . 7210 1 684 . 1 1 61 61 LYS C C 13 176.390 0.1 . 1 . . . . 61 LYS C . 7210 1 685 . 1 1 61 61 LYS CA C 13 56.541 0.1 . 1 . . . . 61 LYS CA . 7210 1 686 . 1 1 61 61 LYS CB C 13 32.901 0.1 . 1 . . . . 61 LYS CB . 7210 1 687 . 1 1 61 61 LYS CG C 13 24.782 0.1 . 1 . . . . 61 LYS CG . 7210 1 688 . 1 1 61 61 LYS CD C 13 29.133 0.1 . 1 . . . . 61 LYS CD . 7210 1 689 . 1 1 61 61 LYS CE C 13 42.135 0.1 . 1 . . . . 61 LYS CE . 7210 1 690 . 1 1 61 61 LYS N N 15 121.031 0.05 . 1 . . . . 61 LYS N . 7210 1 691 . 1 1 62 62 LYS H H 1 8.064 0.05 . 1 . . . . 62 LYS HN . 7210 1 692 . 1 1 62 62 LYS HA H 1 4.257 0.05 . 1 . . . . 62 LYS HA . 7210 1 693 . 1 1 62 62 LYS HB2 H 1 1.740 0.05 . 2 . . . . 62 LYS HB2 . 7210 1 694 . 1 1 62 62 LYS HB3 H 1 1.837 0.05 . 2 . . . . 62 LYS HB3 . 7210 1 695 . 1 1 62 62 LYS HG2 H 1 1.452 0.05 . 1 . . . . 62 LYS QG . 7210 1 696 . 1 1 62 62 LYS HG3 H 1 1.452 0.05 . 1 . . . . 62 LYS QG . 7210 1 697 . 1 1 62 62 LYS HD2 H 1 1.654 0.05 . 1 . . . . 62 LYS QD . 7210 1 698 . 1 1 62 62 LYS HD3 H 1 1.654 0.05 . 1 . . . . 62 LYS QD . 7210 1 699 . 1 1 62 62 LYS HE2 H 1 2.980 0.05 . 1 . . . . 62 LYS QE . 7210 1 700 . 1 1 62 62 LYS HE3 H 1 2.980 0.05 . 1 . . . . 62 LYS QE . 7210 1 701 . 1 1 62 62 LYS C C 13 175.586 0.1 . 1 . . . . 62 LYS C . 7210 1 702 . 1 1 62 62 LYS CA C 13 56.521 0.1 . 1 . . . . 62 LYS CA . 7210 1 703 . 1 1 62 62 LYS CB C 13 32.957 0.1 . 1 . . . . 62 LYS CB . 7210 1 704 . 1 1 62 62 LYS CG C 13 24.777 0.1 . 1 . . . . 62 LYS CG . 7210 1 705 . 1 1 62 62 LYS CD C 13 29.161 0.1 . 1 . . . . 62 LYS CD . 7210 1 706 . 1 1 62 62 LYS CE C 13 42.193 0.1 . 1 . . . . 62 LYS CE . 7210 1 707 . 1 1 62 62 LYS N N 15 122.643 0.05 . 1 . . . . 62 LYS N . 7210 1 708 . 1 1 63 63 LYS H H 1 7.890 0.05 . 1 . . . . 63 LYS HN . 7210 1 709 . 1 1 63 63 LYS HA H 1 4.140 0.05 . 1 . . . . 63 LYS HA . 7210 1 710 . 1 1 63 63 LYS HB2 H 1 1.800 0.05 . 2 . . . . 63 LYS HB2 . 7210 1 711 . 1 1 63 63 LYS HB3 H 1 1.696 0.05 . 2 . . . . 63 LYS HB3 . 7210 1 712 . 1 1 63 63 LYS HE2 H 1 2.988 0.05 . 1 . . . . 63 LYS QE . 7210 1 713 . 1 1 63 63 LYS HE3 H 1 2.988 0.05 . 1 . . . . 63 LYS QE . 7210 1 714 . 1 1 63 63 LYS CB C 13 33.735 0.1 . 1 . . . . 63 LYS CB . 7210 1 715 . 1 1 63 63 LYS N N 15 128.045 0.05 . 1 . . . . 63 LYS N . 7210 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 366 7210 1 1 367 7210 1 2 570 7210 1 2 571 7210 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_coupling_list_1 _Coupling_constant_list.Entry_ID 7210 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 6 '3D HNHA' 1 $sample_1 isotropic 7210 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 ASP H . . . . 1 1 2 2 ASP HA . . . 7.3 . . 0.2 . . . . . . . . . . . 7210 1 2 3JHNHA . 1 1 3 3 MET H . . . . 1 1 3 3 MET HA . . . 7.3 . . 0.2 . . . . . . . . . . . 7210 1 3 3JHNHA . 1 1 6 6 ASP H . . . . 1 1 6 6 ASP HA . . . 7.8 . . 0.2 . . . . . . . . . . . 7210 1 4 3JHNHA . 1 1 8 8 ASN H . . . . 1 1 8 8 ASN HA . . . 8.4 . . 0.2 . . . . . . . . . . . 7210 1 5 3JHNHA . 1 1 9 9 GLU H . . . . 1 1 9 9 GLU HA . . . 6.0 . . 0.2 . . . . . . . . . . . 7210 1 6 3JHNHA . 1 1 11 11 THR H . . . . 1 1 11 11 THR HA . . . 10.3 . . 0.2 . . . . . . . . . . . 7210 1 7 3JHNHA . 1 1 12 12 TYR H . . . . 1 1 12 12 TYR HA . . . 9.6 . . 0.2 . . . . . . . . . . . 7210 1 8 3JHNHA . 1 1 13 13 CYS H . . . . 1 1 13 13 CYS HA . . . 6.8 . . 0.2 . . . . . . . . . . . 7210 1 9 3JHNHA . 1 1 14 14 LEU H . . . . 1 1 14 14 LEU HA . . . 7.5 . . 0.2 . . . . . . . . . . . 7210 1 10 3JHNHA . 1 1 15 15 CYS H . . . . 1 1 15 15 CYS HA . . . 7.5 . . 0.2 . . . . . . . . . . . 7210 1 11 3JHNHA . 1 1 16 16 HIS H . . . . 1 1 16 16 HIS HA . . . 7.1 . . 0.2 . . . . . . . . . . . 7210 1 12 3JHNHA . 1 1 17 17 GLN H . . . . 1 1 17 17 GLN HA . . . 9.7 . . 0.2 . . . . . . . . . . . 7210 1 13 3JHNHA . 1 1 18 18 VAL H . . . . 1 1 18 18 VAL HA . . . 4.3 . . 0.2 . . . . . . . . . . . 7210 1 14 3JHNHA . 1 1 19 19 SER H . . . . 1 1 19 19 SER HA . . . 5.0 . . 0.2 . . . . . . . . . . . 7210 1 15 3JHNHA . 1 1 20 20 TYR H . . . . 1 1 20 20 TYR HA . . . 4.8 . . 0.2 . . . . . . . . . . . 7210 1 16 3JHNHA . 1 1 22 22 GLU H . . . . 1 1 22 22 GLU HA . . . 6.9 . . 0.2 . . . . . . . . . . . 7210 1 17 3JHNHA . 1 1 23 23 MET H . . . . 1 1 23 23 MET HA . . . 10.1 . . 0.2 . . . . . . . . . . . 7210 1 18 3JHNHA . 1 1 24 24 ILE H . . . . 1 1 24 24 ILE HA . . . 8.9 . . 0.2 . . . . . . . . . . . 7210 1 19 3JHNHA . 1 1 26 26 CYS H . . . . 1 1 26 26 CYS HA . . . 2.0 . . 0.2 . . . . . . . . . . . 7210 1 20 3JHNHA . 1 1 27 27 ASP H . . . . 1 1 27 27 ASP HA . . . 6.0 . . 0.2 . . . . . . . . . . . 7210 1 21 3JHNHA . 1 1 28 28 ASN H . . . . 1 1 28 28 ASN HA . . . 7.8 . . 0.2 . . . . . . . . . . . 7210 1 22 3JHNHA . 1 1 30 30 ASP H . . . . 1 1 30 30 ASP HA . . . 8.8 . . 0.2 . . . . . . . . . . . 7210 1 23 3JHNHA . 1 1 31 31 CYS H . . . . 1 1 31 31 CYS HA . . . 2.4 . . 0.2 . . . . . . . . . . . 7210 1 24 3JHNHA . 1 1 32 32 SER H . . . . 1 1 32 32 SER HA . . . 6.0 . . 0.2 . . . . . . . . . . . 7210 1 25 3JHNHA . 1 1 33 33 ILE H . . . . 1 1 33 33 ILE HA . . . 9.7 . . 0.2 . . . . . . . . . . . 7210 1 26 3JHNHA . 1 1 34 34 GLU H . . . . 1 1 34 34 GLU HA . . . 6.8 . . 0.2 . . . . . . . . . . . 7210 1 27 3JHNHA . 1 1 35 35 TRP H . . . . 1 1 35 35 TRP HA . . . 9.5 . . 0.2 . . . . . . . . . . . 7210 1 28 3JHNHA . 1 1 36 36 PHE H . . . . 1 1 36 36 PHE HA . . . 9.0 . . 0.2 . . . . . . . . . . . 7210 1 29 3JHNHA . 1 1 37 37 HIS H . . . . 1 1 37 37 HIS HA . . . 7.3 . . 0.2 . . . . . . . . . . . 7210 1 30 3JHNHA . 1 1 39 39 ALA H . . . . 1 1 39 39 ALA HA . . . 3.4 . . 0.2 . . . . . . . . . . . 7210 1 31 3JHNHA . 1 1 40 40 CYS H . . . . 1 1 40 40 CYS HA . . . 6.5 . . 0.2 . . . . . . . . . . . 7210 1 32 3JHNHA . 1 1 41 41 VAL H . . . . 1 1 41 41 VAL HA . . . 10.7 . . 0.2 . . . . . . . . . . . 7210 1 33 3JHNHA . 1 1 43 43 LEU H . . . . 1 1 43 43 LEU HA . . . 8.7 . . 0.2 . . . . . . . . . . . 7210 1 34 3JHNHA . 1 1 44 44 THR H . . . . 1 1 44 44 THR HA . . . 10.2 . . 0.2 . . . . . . . . . . . 7210 1 35 3JHNHA . 1 1 45 45 THR H . . . . 1 1 45 45 THR HA . . . 7.8 . . 0.2 . . . . . . . . . . . 7210 1 36 3JHNHA . 1 1 46 46 LYS H . . . . 1 1 46 46 LYS HA . . . 4.2 . . 0.2 . . . . . . . . . . . 7210 1 37 3JHNHA . 1 1 48 48 ARG H . . . . 1 1 48 48 ARG HA . . . 7.1 . . 0.2 . . . . . . . . . . . 7210 1 38 3JHNHA . 1 1 50 50 LYS H . . . . 1 1 50 50 LYS HA . . . 5.6 . . 0.2 . . . . . . . . . . . 7210 1 39 3JHNHA . 1 1 51 51 TRP H . . . . 1 1 51 51 TRP HA . . . 9.3 . . 0.2 . . . . . . . . . . . 7210 1 40 3JHNHA . 1 1 52 52 PHE H . . . . 1 1 52 52 PHE HA . . . 10.0 . . 0.2 . . . . . . . . . . . 7210 1 41 3JHNHA . 1 1 53 53 CYS H . . . . 1 1 53 53 CYS HA . . . 3.8 . . 0.2 . . . . . . . . . . . 7210 1 42 3JHNHA . 1 1 55 55 ARG H . . . . 1 1 55 55 ARG HA . . . 7.0 . . 0.2 . . . . . . . . . . . 7210 1 43 3JHNHA . 1 1 56 56 CYS H . . . . 1 1 56 56 CYS HA . . . 5.7 . . 0.2 . . . . . . . . . . . 7210 1 44 3JHNHA . 1 1 57 57 SER H . . . . 1 1 57 57 SER HA . . . 4.2 . . 0.2 . . . . . . . . . . . 7210 1 45 3JHNHA . 1 1 59 59 GLU H . . . . 1 1 59 59 GLU HA . . . 5.9 . . 0.2 . . . . . . . . . . . 7210 1 46 3JHNHA . 1 1 60 60 ARG H . . . . 1 1 60 60 ARG HA . . . 6.9 . . 0.2 . . . . . . . . . . . 7210 1 47 3JHNHA . 1 1 61 61 LYS H . . . . 1 1 61 61 LYS HA . . . 6.6 . . 0.2 . . . . . . . . . . . 7210 1 48 3JHNHA . 1 1 62 62 LYS H . . . . 1 1 62 62 LYS HA . . . 6.6 . . 0.2 . . . . . . . . . . . 7210 1 49 3JHNHA . 1 1 63 63 LYS H . . . . 1 1 63 63 LYS HA . . . 7.7 . . 0.2 . . . . . . . . . . . 7210 1 stop_ save_