data_17112 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17112 _Entry.Title ; 1H, 13C and 15N NMR Assignments of the C1B Subdomains of PKC-delta. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-10 _Entry.Accession_date 2010-08-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Brian Ziemba . P. . 17112 2 David Jones . N.M. . 17112 3 Jamie Booth . C. . 17112 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17112 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 319 17112 '15N chemical shifts' 73 17112 '1H chemical shifts' 441 17112 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-03-13 2010-08-10 update BMRB 'update entry citation' 17112 1 . . 2010-12-08 2010-08-10 original author 'original release' 17112 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17113 'PKC-delta C1A' 17112 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17112 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21132404 _Citation.Full_citation . _Citation.Title '1H, 13C and 15N NMR assignments of the C1A and C1B subdomains of PKC-delta.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 5 _Citation.Journal_issue 2 _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 125 _Citation.Page_last 129 _Citation.Year 2011 _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 Brian Ziemba . . . 17112 1 2 Jamie Booth . C. . 17112 1 3 David Jones . N.M. . 17112 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'C1B domain' 17112 1 'diacyl glycerol binding' 17112 1 'Phorbol ester binding' 17112 1 'Protein Kinase C Delta' 17112 1 stop_ save_ save_Reference _Citation.Sf_category citations _Citation.Sf_framecode Reference _Citation.Entry_ID 17112 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 7781068 _Citation.Full_citation . _Citation.Title 'Crystal structure of the cys2 activator-binding domain of protein kinase C delta in complex with phorbol ester.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full . _Citation.Journal_volume 81 _Citation.Journal_issue . _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 917 _Citation.Page_last 924 _Citation.Year 1995 _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 Gongyi Zhang . . . 17112 2 2 James Hurley . H. . 17112 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17112 _Assembly.ID 1 _Assembly.Name 'PKC-delta C1B' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 9408 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'C1B construct' 1 $PKC_delta_C1B A . yes native no no . . . 17112 1 2 'Zinc 1' 2 $ZN B . no native no no . 'Coordination of C3H1 sites.' . 17112 1 3 'Zinc 2' 2 $ZN B . no native no no . . . 17112 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 'C1B construct' 1 HIS 18 18 ND1 . 2 'Zinc 1' 2 ZN 1 1 ZN . 'C1B construct' 231 HIS ND1 . 'Zinc 1' 1 ZN ZN 17112 1 2 coordination single . 1 'C1B construct' 1 CYS 48 48 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . 'C1B construct' 261 CYS SG . 'Zinc 1' 1 ZN ZN 17112 1 3 coordination single . 1 'C1B construct' 1 CYS 51 51 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . 'C1B construct' 264 CYS SG . 'Zinc 1' 1 ZN ZN 17112 1 4 coordination single . 1 'C1B construct' 1 CYS 67 67 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . 'C1B construct' 280 CYS SG . 'Zinc 1' 1 ZN ZN 17112 1 5 coordination single . 1 'C1B construct' 1 HIS 56 56 ND1 . 3 'Zinc 2' 2 ZN 1 1 ZN . 'C1B construct' 269 HIS ND1 . 'Zinc 2' 1 ZN ZN 17112 1 6 coordination single . 1 'C1B construct' 1 CYS 31 31 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . 'C1B construct' 244 CYS SG . 'Zinc 2' 1 ZN ZN 17112 1 7 coordination single . 1 'C1B construct' 1 CYS 34 34 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . 'C1B construct' 247 CYS SG . 'Zinc 2' 1 ZN ZN 17112 1 8 coordination single . 1 'C1B construct' 1 CYS 59 59 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . 'C1B construct' 272 CYS SG . 'Zinc 2' 1 ZN ZN 17112 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 CYS 34 34 HG . 247 CYS HG 17112 1 . . 1 1 CYS 59 59 HG . 272 CYS HG 17112 1 . . 1 1 HIS 56 56 HD1 . 269 HIS HD1 17112 1 . . 1 1 CYS 31 31 HG . 244 CYS HG 17112 1 . . 1 1 CYS 51 51 HG . 264 CYS HG 17112 1 . . 1 1 CYS 67 67 HG . 280 CYS HG 17112 1 . . 1 1 HIS 18 18 HD1 . 231 HIS HD1 17112 1 . . 1 1 CYS 48 48 HG . 261 CYS HG 17112 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1PTQ . . X-ray 1.95 'Crystal structure of PKC-delta C1B' ; Work by G.ZHANG and J.H.HURLEY ; 17112 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Phorbol ester and Diacylglycerol (DAG) binding domain.' 17112 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PKC_delta_C1B _Entity.Sf_category entity _Entity.Sf_framecode PKC_delta_C1B _Entity.Entry_ID 17112 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PKC_delta_C1B _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 ; GSPEFIFQKERFNIDMPHRF KVYNYMSPTFCDHCGSLLWG LVKQGLKCEDCGMNVHHKCR EKVANLCGINQKVDSSGRIV TD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 214-218 and 286-295 are derived from pGEX-4T1 vector. Residues 219-285 are from PKC-delta, and 231-280 is the 50 residue C1B domain.' _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 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'C1B domain of PKC delta' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9408.8 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1PTQ . "Protein Kinase C Delta Cys2 Domain" . . . . . 60.98 50 100.00 100.00 1.14e-28 . . . . 17112 1 2 no PDB 1PTR . "Protein Kinase C Delta Cys2 Domain Complexed With Phorbol- 13-Acetate" . . . . . 60.98 50 100.00 100.00 1.14e-28 . . . . 17112 1 3 no PDB 3UEJ . "Structural And Functional Characterization Of An Anesthetic Binding Site In The Second Cysteine-rich Domain Of Protein Kinase C" . . . . . 62.20 65 98.04 98.04 3.82e-29 . . . . 17112 1 4 no PDB 3UGI . "Structural And Functional Characterization Of An Anesthetic Binding Site In The Second Cysteine-rich Domain Of Protein Kinase C" . . . . . 62.20 65 98.04 98.04 3.82e-29 . . . . 17112 1 5 no PDB 3UGL . "Structural And Functional Characterization Of An Anesthetic Binding Site In The Second Cysteine-rich Domain Of Protein Kinase C" . . . . . 62.20 65 98.04 98.04 3.82e-29 . . . . 17112 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Phorbol ester and diacylglycerol (DAG) binding domain' 17112 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 1 214 GLY . 17112 1 2 215 SER . 17112 1 3 216 PRO . 17112 1 4 217 GLU . 17112 1 5 218 PHE . 17112 1 6 219 ILE . 17112 1 7 220 PHE . 17112 1 8 221 GLN . 17112 1 9 222 LYS . 17112 1 10 223 GLU . 17112 1 11 224 ARG . 17112 1 12 225 PHE . 17112 1 13 226 ASN . 17112 1 14 227 ILE . 17112 1 15 228 ASP . 17112 1 16 229 MET . 17112 1 17 230 PRO . 17112 1 18 231 HIS . 17112 1 19 232 ARG . 17112 1 20 233 PHE . 17112 1 21 234 LYS . 17112 1 22 235 VAL . 17112 1 23 236 TYR . 17112 1 24 237 ASN . 17112 1 25 238 TYR . 17112 1 26 239 MET . 17112 1 27 240 SER . 17112 1 28 241 PRO . 17112 1 29 242 THR . 17112 1 30 243 PHE . 17112 1 31 244 CYS . 17112 1 32 245 ASP . 17112 1 33 246 HIS . 17112 1 34 247 CYS . 17112 1 35 248 GLY . 17112 1 36 249 SER . 17112 1 37 250 LEU . 17112 1 38 251 LEU . 17112 1 39 252 TRP . 17112 1 40 253 GLY . 17112 1 41 254 LEU . 17112 1 42 255 VAL . 17112 1 43 256 LYS . 17112 1 44 257 GLN . 17112 1 45 258 GLY . 17112 1 46 259 LEU . 17112 1 47 260 LYS . 17112 1 48 261 CYS . 17112 1 49 262 GLU . 17112 1 50 263 ASP . 17112 1 51 264 CYS . 17112 1 52 265 GLY . 17112 1 53 266 MET . 17112 1 54 267 ASN . 17112 1 55 268 VAL . 17112 1 56 269 HIS . 17112 1 57 270 HIS . 17112 1 58 271 LYS . 17112 1 59 272 CYS . 17112 1 60 273 ARG . 17112 1 61 274 GLU . 17112 1 62 275 LYS . 17112 1 63 276 VAL . 17112 1 64 277 ALA . 17112 1 65 278 ASN . 17112 1 66 279 LEU . 17112 1 67 280 CYS . 17112 1 68 281 GLY . 17112 1 69 282 ILE . 17112 1 70 283 ASN . 17112 1 71 284 GLN . 17112 1 72 285 LYS . 17112 1 73 286 VAL . 17112 1 74 287 ASP . 17112 1 75 288 SER . 17112 1 76 289 SER . 17112 1 77 290 GLY . 17112 1 78 291 ARG . 17112 1 79 292 ILE . 17112 1 80 293 VAL . 17112 1 81 294 THR . 17112 1 82 295 ASP . 17112 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17112 1 . SER 2 2 17112 1 . PRO 3 3 17112 1 . GLU 4 4 17112 1 . PHE 5 5 17112 1 . ILE 6 6 17112 1 . PHE 7 7 17112 1 . GLN 8 8 17112 1 . LYS 9 9 17112 1 . GLU 10 10 17112 1 . ARG 11 11 17112 1 . PHE 12 12 17112 1 . ASN 13 13 17112 1 . ILE 14 14 17112 1 . ASP 15 15 17112 1 . MET 16 16 17112 1 . PRO 17 17 17112 1 . HIS 18 18 17112 1 . ARG 19 19 17112 1 . PHE 20 20 17112 1 . LYS 21 21 17112 1 . VAL 22 22 17112 1 . TYR 23 23 17112 1 . ASN 24 24 17112 1 . TYR 25 25 17112 1 . MET 26 26 17112 1 . SER 27 27 17112 1 . PRO 28 28 17112 1 . THR 29 29 17112 1 . PHE 30 30 17112 1 . CYS 31 31 17112 1 . ASP 32 32 17112 1 . HIS 33 33 17112 1 . CYS 34 34 17112 1 . GLY 35 35 17112 1 . SER 36 36 17112 1 . LEU 37 37 17112 1 . LEU 38 38 17112 1 . TRP 39 39 17112 1 . GLY 40 40 17112 1 . LEU 41 41 17112 1 . VAL 42 42 17112 1 . LYS 43 43 17112 1 . GLN 44 44 17112 1 . GLY 45 45 17112 1 . LEU 46 46 17112 1 . LYS 47 47 17112 1 . CYS 48 48 17112 1 . GLU 49 49 17112 1 . ASP 50 50 17112 1 . CYS 51 51 17112 1 . GLY 52 52 17112 1 . MET 53 53 17112 1 . ASN 54 54 17112 1 . VAL 55 55 17112 1 . HIS 56 56 17112 1 . HIS 57 57 17112 1 . LYS 58 58 17112 1 . CYS 59 59 17112 1 . ARG 60 60 17112 1 . GLU 61 61 17112 1 . LYS 62 62 17112 1 . VAL 63 63 17112 1 . ALA 64 64 17112 1 . ASN 65 65 17112 1 . LEU 66 66 17112 1 . CYS 67 67 17112 1 . GLY 68 68 17112 1 . ILE 69 69 17112 1 . ASN 70 70 17112 1 . GLN 71 71 17112 1 . LYS 72 72 17112 1 . VAL 73 73 17112 1 . ASP 74 74 17112 1 . SER 75 75 17112 1 . SER 76 76 17112 1 . GLY 77 77 17112 1 . ARG 78 78 17112 1 . ILE 79 79 17112 1 . VAL 80 80 17112 1 . THR 81 81 17112 1 . ASP 82 82 17112 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17112 _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 . 17112 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 17112 _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 $PKC_delta_C1B . 10116 organism . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 17112 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 17112 _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 $PKC_delta_C1B . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pGEX-4T1 . . . . . . 17112 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 17112 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 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 Tue Jun 9 16:52:42 2009 ; _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=1/Zn/q+2 InChI InChI 1.02b 17112 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 17112 ZN [Zn++] SMILES CACTVS 3.341 17112 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17112 ZN [Zn+2] SMILES ACDLabs 10.04 17112 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17112 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17112 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 17112 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17112 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 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 17112 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17112 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PKC_delta_C1B '[U-98% 15N; U-99% 13C]' . . 1 $PKC_delta_C1B . . 300 . . uM . . . . 17112 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17112 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17112 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17112 1 5 'zinc chloride' 'natural abundance' . . . . . . 10 . . uM . . . . 17112 1 6 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 17112 1 7 H2O '[U-100% 2H]' . . . . . . 90 . . % . . . . 17112 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17112 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample 2 used for HCCH- TOCSY and Aromatic sidechain detection.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PKC_delta_C1B '[U-98% 15N; U-99% 13C]' . . 1 $PKC_delta_C1B . . 300 . . uM . . . . 17112 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17112 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17112 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17112 2 5 'zinc chloride' 'natural abundance' . . . . . . 10 . . uM . . . . 17112 2 6 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 17112 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17112 _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 6.9 . pH 17112 1 pressure 1 . atm 17112 1 temperature 273 . K 17112 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 17112 _Software.ID 1 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17112 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17112 1 processing 17112 1 stop_ save_ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 17112 _Software.ID 2 _Software.Name ANALYSIS _Software.Version 1.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 17112 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17112 2 'data analysis' 17112 2 'peak picking' 17112 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17112 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17112 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17112 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 900 . . . 17112 1 2 spectrometer_2 Varian INOVA . 600 . . . 17112 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17112 _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 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17112 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17112 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17112 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17112 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17112 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17112 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17112 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17112 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17112 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17112 1 11 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17112 1 12 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17112 1 13 '2D (HB)CB(CGCDCE)HE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17112 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17112 _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 0.00 na indirect 0.251449530 'insert at center of experimental sample tube' cylindrical parallel . . . . . . 17112 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'insert at center of experimental sample tube' cylindrical parallel . . . . . . 17112 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'insert at center of experimental sample tube' cylindrical parallel . . . . . . 17112 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17112 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17112 1 2 '2D 1H-13C HSQC' . . . 17112 1 3 '3D CBCA(CO)NH' . . . 17112 1 4 '3D HNCO' . . . 17112 1 5 '3D HNCACB' . . . 17112 1 6 '3D HN(CO)CA' . . . 17112 1 8 '3D 1H-15N TOCSY' . . . 17112 1 10 '3D HCCH-TOCSY' . . . 17112 1 12 '2D (HB)CB(CGCD)HD' . . . 17112 1 13 '2D (HB)CB(CGCDCE)HE' . . . 17112 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 2 $CCPNMR_Analysis . . 17112 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 3 3 PRO C C 13 176.7514 0.002299 . 1 . . . . 216 PRO C . 17112 1 2 . 1 1 3 3 PRO CB C 13 32.0959 0.04057 . 1 . . . . 216 PRO CB . 17112 1 3 . 1 1 3 3 PRO CD C 13 50.8235 0.01 . 1 . . . . 216 PRO CD . 17112 1 4 . 1 1 3 3 PRO CG C 13 27.5187 0.01 . 1 . . . . 216 PRO CG . 17112 1 5 . 1 1 4 4 GLU H H 1 8.4699 0.00331 . 1 . . . . 217 GLU HN . 17112 1 6 . 1 1 4 4 GLU HA H 1 4.1816 0.01 . 1 . . . . 217 GLU HA . 17112 1 7 . 1 1 4 4 GLU HB2 H 1 1.8821 0.01 . 1 . . . . 217 GLU HB# . 17112 1 8 . 1 1 4 4 GLU HB3 H 1 1.8821 0.01 . 1 . . . . 217 GLU HB# . 17112 1 9 . 1 1 4 4 GLU HG2 H 1 2.1225 0.01 . 1 . . . . 217 GLU HG# . 17112 1 10 . 1 1 4 4 GLU HG3 H 1 2.1225 0.01 . 1 . . . . 217 GLU HG# . 17112 1 11 . 1 1 4 4 GLU C C 13 176.2303 0.00938 . 1 . . . . 217 GLU C . 17112 1 12 . 1 1 4 4 GLU CA C 13 56.9208 0.05909 . 1 . . . . 217 GLU CA . 17112 1 13 . 1 1 4 4 GLU CB C 13 30.2982 0.11915 . 1 . . . . 217 GLU CB . 17112 1 14 . 1 1 4 4 GLU CG C 13 36.2621 0.01 . 1 . . . . 217 GLU CG . 17112 1 15 . 1 1 4 4 GLU N N 15 120.687 0.04242 . 1 . . . . 217 GLU N . 17112 1 16 . 1 1 5 5 PHE H H 1 8.1358 0.00442 . 1 . . . . 218 PHE HN . 17112 1 17 . 1 1 5 5 PHE HA H 1 4.5882 0.01 . 1 . . . . 218 PHE HA . 17112 1 18 . 1 1 5 5 PHE HB2 H 1 3.0104 0.01 . 1 . . . . 218 PHE HB# . 17112 1 19 . 1 1 5 5 PHE HB3 H 1 3.0104 0.01 . 1 . . . . 218 PHE HB# . 17112 1 20 . 1 1 5 5 PHE HD1 H 1 7.1808 0.000324 . 1 . . . . 218 PHE HD# . 17112 1 21 . 1 1 5 5 PHE HD2 H 1 7.1808 0.000324 . 1 . . . . 218 PHE HD# . 17112 1 22 . 1 1 5 5 PHE HE1 H 1 7.3053 0.0000960 . 1 . . . . 218 PHE HE# . 17112 1 23 . 1 1 5 5 PHE HE2 H 1 7.3053 0.0000960 . 1 . . . . 218 PHE HE# . 17112 1 24 . 1 1 5 5 PHE C C 13 175.3684 0.02164 . 1 . . . . 218 PHE C . 17112 1 25 . 1 1 5 5 PHE CA C 13 57.6793 0.06562 . 1 . . . . 218 PHE CA . 17112 1 26 . 1 1 5 5 PHE CB C 13 39.6221 0.01209 . 1 . . . . 218 PHE CB . 17112 1 27 . 1 1 5 5 PHE CD1 C 13 131.9604 0.01 . 1 . . . . 218 PHE CD# . 17112 1 28 . 1 1 5 5 PHE CD2 C 13 131.9604 0.01 . 1 . . . . 218 PHE CD# . 17112 1 29 . 1 1 5 5 PHE CE1 C 13 131.607 0.01 . 1 . . . . 218 PHE CE# . 17112 1 30 . 1 1 5 5 PHE CE2 C 13 131.607 0.01 . 1 . . . . 218 PHE CE# . 17112 1 31 . 1 1 5 5 PHE N N 15 120.8258 0.01808 . 1 . . . . 218 PHE N . 17112 1 32 . 1 1 6 6 ILE H H 1 7.899 0.00504 . 1 . . . . 219 ILE HN . 17112 1 33 . 1 1 6 6 ILE HA H 1 4.0597 0.01 . 1 . . . . 219 ILE HA . 17112 1 34 . 1 1 6 6 ILE HB H 1 1.7207 0.01 . 1 . . . . 219 ILE HB . 17112 1 35 . 1 1 6 6 ILE C C 13 175.5812 0.03857 . 1 . . . . 219 ILE C . 17112 1 36 . 1 1 6 6 ILE CA C 13 61.1368 0.04401 . 1 . . . . 219 ILE CA . 17112 1 37 . 1 1 6 6 ILE CB C 13 38.7682 0.07606 . 1 . . . . 219 ILE CB . 17112 1 38 . 1 1 6 6 ILE CD1 C 13 12.5628 0.01 . 1 . . . . 219 ILE CD1 . 17112 1 39 . 1 1 6 6 ILE CG1 C 13 27.2082 0.01 . 1 . . . . 219 ILE CG1 . 17112 1 40 . 1 1 6 6 ILE CG2 C 13 17.3691 0.01 . 1 . . . . 219 ILE CG2 . 17112 1 41 . 1 1 6 6 ILE N N 15 122.5879 0.03009 . 1 . . . . 219 ILE N . 17112 1 42 . 1 1 7 7 PHE H H 1 8.1897 0.00411 . 1 . . . . 220 PHE HN . 17112 1 43 . 1 1 7 7 PHE HA H 1 4.5678 0.00587 . 1 . . . . 220 PHE HA . 17112 1 44 . 1 1 7 7 PHE HB2 H 1 3.1225 0.01 . 2 . . . . 220 PHE HB1 . 17112 1 45 . 1 1 7 7 PHE HB3 H 1 3.0682 0.02096 . 2 . . . . 220 PHE HB2 . 17112 1 46 . 1 1 7 7 PHE HD1 H 1 7.2686 0.000674 . 1 . . . . 220 PHE HD# . 17112 1 47 . 1 1 7 7 PHE HD2 H 1 7.2686 0.000674 . 1 . . . . 220 PHE HD# . 17112 1 48 . 1 1 7 7 PHE HE1 H 1 7.3476 0.00125 . 1 . . . . 220 PHE HE# . 17112 1 49 . 1 1 7 7 PHE HE2 H 1 7.3476 0.00125 . 1 . . . . 220 PHE HE# . 17112 1 50 . 1 1 7 7 PHE C C 13 175.6178 0.00922 . 1 . . . . 220 PHE C . 17112 1 51 . 1 1 7 7 PHE CA C 13 57.9167 0.03735 . 1 . . . . 220 PHE CA . 17112 1 52 . 1 1 7 7 PHE CB C 13 39.5192 0.06649 . 1 . . . . 220 PHE CB . 17112 1 53 . 1 1 7 7 PHE CD1 C 13 131.9783 0.01 . 1 . . . . 220 PHE CD# . 17112 1 54 . 1 1 7 7 PHE CD2 C 13 131.9783 0.01 . 1 . . . . 220 PHE CD# . 17112 1 55 . 1 1 7 7 PHE CE1 C 13 131.6793 0.01 . 1 . . . . 220 PHE CE# . 17112 1 56 . 1 1 7 7 PHE CE2 C 13 131.6793 0.01 . 1 . . . . 220 PHE CE# . 17112 1 57 . 1 1 7 7 PHE N N 15 123.8737 0.02125 . 1 . . . . 220 PHE N . 17112 1 58 . 1 1 8 8 GLN H H 1 8.2075 0.00297 . 1 . . . . 221 GLN HN . 17112 1 59 . 1 1 8 8 GLN HA H 1 4.2639 0.01 . 1 . . . . 221 GLN HA . 17112 1 60 . 1 1 8 8 GLN HB2 H 1 1.9913 0.01 . 1 . . . . 221 GLN HB# . 17112 1 61 . 1 1 8 8 GLN HB3 H 1 1.9913 0.01 . 1 . . . . 221 GLN HB# . 17112 1 62 . 1 1 8 8 GLN HE21 H 1 6.8557 0.000689 . 2 . . . . 221 GLN HE21 . 17112 1 63 . 1 1 8 8 GLN HE22 H 1 7.5202 0.00104 . 2 . . . . 221 GLN HE22 . 17112 1 64 . 1 1 8 8 GLN HG2 H 1 2.3087 0.01 . 1 . . . . 221 GLN HG# . 17112 1 65 . 1 1 8 8 GLN HG3 H 1 2.3087 0.01 . 1 . . . . 221 GLN HG# . 17112 1 66 . 1 1 8 8 GLN C C 13 175.5396 0.05615 . 1 . . . . 221 GLN C . 17112 1 67 . 1 1 8 8 GLN CA C 13 55.8256 0.05165 . 1 . . . . 221 GLN CA . 17112 1 68 . 1 1 8 8 GLN CB C 13 29.4574 0.02549 . 1 . . . . 221 GLN CB . 17112 1 69 . 1 1 8 8 GLN CG C 13 33.733 0.06012 . 1 . . . . 221 GLN CG . 17112 1 70 . 1 1 8 8 GLN N N 15 122.3333 0.01285 . 1 . . . . 221 GLN N . 17112 1 71 . 1 1 8 8 GLN NE2 N 15 112.0401 0.15922 . 1 . . . . 221 GLN NE2 . 17112 1 72 . 1 1 9 9 LYS H H 1 8.2425 0.00352 . 1 . . . . 222 LYS HN . 17112 1 73 . 1 1 9 9 LYS HA H 1 4.1757 0.01 . 1 . . . . 222 LYS HA . 17112 1 74 . 1 1 9 9 LYS HB2 H 1 1.7884 0.01 . 1 . . . . 222 LYS HB# . 17112 1 75 . 1 1 9 9 LYS HB3 H 1 1.7884 0.01 . 1 . . . . 222 LYS HB# . 17112 1 76 . 1 1 9 9 LYS C C 13 176.7167 0.02076 . 1 . . . . 222 LYS C . 17112 1 77 . 1 1 9 9 LYS CA C 13 57.0835 0.04418 . 1 . . . . 222 LYS CA . 17112 1 78 . 1 1 9 9 LYS CB C 13 33.05 0.05673 . 1 . . . . 222 LYS CB . 17112 1 79 . 1 1 9 9 LYS CD C 13 29.1586 0.01 . 1 . . . . 222 LYS CD . 17112 1 80 . 1 1 9 9 LYS CE C 13 42.2764 0.01 . 1 . . . . 222 LYS CE . 17112 1 81 . 1 1 9 9 LYS CG C 13 24.6209 0.01 . 1 . . . . 222 LYS CG . 17112 1 82 . 1 1 9 9 LYS N N 15 122.4609 0.0083 . 1 . . . . 222 LYS N . 17112 1 83 . 1 1 10 10 GLU H H 1 8.4786 0.00315 . 1 . . . . 223 GLU HN . 17112 1 84 . 1 1 10 10 GLU HA H 1 4.1892 0.01 . 1 . . . . 223 GLU HA . 17112 1 85 . 1 1 10 10 GLU HB2 H 1 1.9232 0.01 . 1 . . . . 223 GLU HB# . 17112 1 86 . 1 1 10 10 GLU HB3 H 1 1.9232 0.01 . 1 . . . . 223 GLU HB# . 17112 1 87 . 1 1 10 10 GLU HG2 H 1 2.2295 0.01 . 1 . . . . 223 GLU HG# . 17112 1 88 . 1 1 10 10 GLU HG3 H 1 2.2295 0.01 . 1 . . . . 223 GLU HG# . 17112 1 89 . 1 1 10 10 GLU C C 13 176.2928 0.04216 . 1 . . . . 223 GLU C . 17112 1 90 . 1 1 10 10 GLU CA C 13 56.919 0.03287 . 1 . . . . 223 GLU CA . 17112 1 91 . 1 1 10 10 GLU CB C 13 30.0355 0.04012 . 1 . . . . 223 GLU CB . 17112 1 92 . 1 1 10 10 GLU CG C 13 36.3552 0.01 . 1 . . . . 223 GLU CG . 17112 1 93 . 1 1 10 10 GLU N N 15 121.0446 0.025 . 1 . . . . 223 GLU N . 17112 1 94 . 1 1 11 11 ARG H H 1 8.1579 0.00771 . 1 . . . . 224 ARG HN . 17112 1 95 . 1 1 11 11 ARG HA H 1 4.238 0.01 . 1 . . . . 224 ARG HA . 17112 1 96 . 1 1 11 11 ARG HB2 H 1 1.6763 0.01 . 1 . . . . 224 ARG HB# . 17112 1 97 . 1 1 11 11 ARG HB3 H 1 1.6763 0.01 . 1 . . . . 224 ARG HB# . 17112 1 98 . 1 1 11 11 ARG HG2 H 1 1.1938 0.01 . 1 . . . . 224 ARG HG# . 17112 1 99 . 1 1 11 11 ARG HG3 H 1 1.1938 0.01 . 1 . . . . 224 ARG HG# . 17112 1 100 . 1 1 11 11 ARG C C 13 175.7564 0.02031 . 1 . . . . 224 ARG C . 17112 1 101 . 1 1 11 11 ARG CA C 13 56.1939 0.09419 . 1 . . . . 224 ARG CA . 17112 1 102 . 1 1 11 11 ARG CB C 13 30.8225 0.08422 . 1 . . . . 224 ARG CB . 17112 1 103 . 1 1 11 11 ARG CD C 13 43.3264 0.01 . 1 . . . . 224 ARG CD . 17112 1 104 . 1 1 11 11 ARG CG C 13 27.1048 0.01 . 1 . . . . 224 ARG CG . 17112 1 105 . 1 1 11 11 ARG N N 15 121.0079 0.05909 . 1 . . . . 224 ARG N . 17112 1 106 . 1 1 12 12 PHE H H 1 8.1385 0.0046 . 1 . . . . 225 PHE HN . 17112 1 107 . 1 1 12 12 PHE HA H 1 4.651 0.01 . 1 . . . . 225 PHE HA . 17112 1 108 . 1 1 12 12 PHE HB2 H 1 3.1604 0.01 . 2 . . . . 225 PHE HB1 . 17112 1 109 . 1 1 12 12 PHE HB3 H 1 2.9715 0.01 . 2 . . . . 225 PHE HB2 . 17112 1 110 . 1 1 12 12 PHE HD1 H 1 7.2486 0.00108 . 1 . . . . 225 PHE HD# . 17112 1 111 . 1 1 12 12 PHE HD2 H 1 7.2486 0.00108 . 1 . . . . 225 PHE HD# . 17112 1 112 . 1 1 12 12 PHE HE1 H 1 7.3277 0.000170 . 1 . . . . 225 PHE HE# . 17112 1 113 . 1 1 12 12 PHE HE2 H 1 7.3277 0.000170 . 1 . . . . 225 PHE HE# . 17112 1 114 . 1 1 12 12 PHE C C 13 175.2514 0.03023 . 1 . . . . 225 PHE C . 17112 1 115 . 1 1 12 12 PHE CA C 13 57.4958 0.05612 . 1 . . . . 225 PHE CA . 17112 1 116 . 1 1 12 12 PHE CB C 13 39.7366 0.03447 . 1 . . . . 225 PHE CB . 17112 1 117 . 1 1 12 12 PHE CD1 C 13 131.9848 0.01 . 1 . . . . 225 PHE CD# . 17112 1 118 . 1 1 12 12 PHE CD2 C 13 131.9848 0.01 . 1 . . . . 225 PHE CD# . 17112 1 119 . 1 1 12 12 PHE CE1 C 13 131.4873 0.01 . 1 . . . . 225 PHE CE# . 17112 1 120 . 1 1 12 12 PHE CE2 C 13 131.4873 0.01 . 1 . . . . 225 PHE CE# . 17112 1 121 . 1 1 12 12 PHE N N 15 120.2735 0.03401 . 1 . . . . 225 PHE N . 17112 1 122 . 1 1 13 13 ASN H H 1 8.3692 0.00686 . 1 . . . . 226 ASN HN . 17112 1 123 . 1 1 13 13 ASN HB2 H 1 2.7403 0.01 . 1 . . . . 226 ASN HB# . 17112 1 124 . 1 1 13 13 ASN HB3 H 1 2.7403 0.01 . 1 . . . . 226 ASN HB# . 17112 1 125 . 1 1 13 13 ASN HD21 H 1 6.8905 0.00192 . 2 . . . . 226 ASN HD21 . 17112 1 126 . 1 1 13 13 ASN HD22 H 1 7.5964 0.0029 . 2 . . . . 226 ASN HD22 . 17112 1 127 . 1 1 13 13 ASN C C 13 174.4505 0.01069 . 1 . . . . 226 ASN C . 17112 1 128 . 1 1 13 13 ASN CA C 13 53.3424 0.03158 . 1 . . . . 226 ASN CA . 17112 1 129 . 1 1 13 13 ASN CB C 13 39.0249 0.06325 . 1 . . . . 226 ASN CB . 17112 1 130 . 1 1 13 13 ASN N N 15 120.196 0.01934 . 1 . . . . 226 ASN N . 17112 1 131 . 1 1 13 13 ASN ND2 N 15 112.5884 0.22762 . 1 . . . . 226 ASN ND2 . 17112 1 132 . 1 1 14 14 ILE H H 1 7.8755 0.00293 . 1 . . . . 227 ILE HN . 17112 1 133 . 1 1 14 14 ILE HA H 1 4.1681 0.01 . 1 . . . . 227 ILE HA . 17112 1 134 . 1 1 14 14 ILE HB H 1 1.7873 0.01 . 1 . . . . 227 ILE HB . 17112 1 135 . 1 1 14 14 ILE C C 13 174.9219 0.00588 . 1 . . . . 227 ILE C . 17112 1 136 . 1 1 14 14 ILE CA C 13 60.9989 0.04803 . 1 . . . . 227 ILE CA . 17112 1 137 . 1 1 14 14 ILE CB C 13 39.3305 0.06042 . 1 . . . . 227 ILE CB . 17112 1 138 . 1 1 14 14 ILE CD1 C 13 13.2382 0.01 . 1 . . . . 227 ILE CD1 . 17112 1 139 . 1 1 14 14 ILE CG1 C 13 27.1654 0.01 . 1 . . . . 227 ILE CG1 . 17112 1 140 . 1 1 14 14 ILE CG2 C 13 17.7577 0.01 . 1 . . . . 227 ILE CG2 . 17112 1 141 . 1 1 14 14 ILE N N 15 119.9762 0.00967 . 1 . . . . 227 ILE N . 17112 1 142 . 1 1 15 15 ASP H H 1 8.3016 0.0042 . 1 . . . . 228 ASP HN . 17112 1 143 . 1 1 15 15 ASP HA H 1 4.6761 0.02253 . 1 . . . . 228 ASP HA . 17112 1 144 . 1 1 15 15 ASP HB2 H 1 2.6757 0.000783 . 2 . . . . 228 ASP HB1 . 17112 1 145 . 1 1 15 15 ASP HB3 H 1 2.5687 0.01 . 2 . . . . 228 ASP HB2 . 17112 1 146 . 1 1 15 15 ASP C C 13 174.9307 0.01306 . 1 . . . . 228 ASP C . 17112 1 147 . 1 1 15 15 ASP CA C 13 54.6839 0.02456 . 1 . . . . 228 ASP CA . 17112 1 148 . 1 1 15 15 ASP CB C 13 41.6952 0.02942 . 1 . . . . 228 ASP CB . 17112 1 149 . 1 1 15 15 ASP N N 15 124.3028 0.03193 . 1 . . . . 228 ASP N . 17112 1 150 . 1 1 16 16 MET H H 1 8.0228 0.00534 . 1 . . . . 229 MET HN . 17112 1 151 . 1 1 16 16 MET HA H 1 4.8907 0.01 . 1 . . . . 229 MET HA . 17112 1 152 . 1 1 16 16 MET HB2 H 1 2.0236 0.01 . 1 . . . . 229 MET HB# . 17112 1 153 . 1 1 16 16 MET HB3 H 1 2.0236 0.01 . 1 . . . . 229 MET HB# . 17112 1 154 . 1 1 16 16 MET HE1 H 1 1.7325 0.01 . 1 . . . . 229 MET HE# . 17112 1 155 . 1 1 16 16 MET HE2 H 1 1.7325 0.01 . 1 . . . . 229 MET HE# . 17112 1 156 . 1 1 16 16 MET HE3 H 1 1.7325 0.01 . 1 . . . . 229 MET HE# . 17112 1 157 . 1 1 16 16 MET HG2 H 1 2.4388 0.01 . 1 . . . . 229 MET HG# . 17112 1 158 . 1 1 16 16 MET HG3 H 1 2.4388 0.01 . 1 . . . . 229 MET HG# . 17112 1 159 . 1 1 16 16 MET C C 13 172.2099 0.1 . 1 . . . . 229 MET C . 17112 1 160 . 1 1 16 16 MET CA C 13 52.3859 0.3 . 1 . . . . 229 MET CA . 17112 1 161 . 1 1 16 16 MET CB C 13 33.2079 0.3 . 1 . . . . 229 MET CB . 17112 1 162 . 1 1 16 16 MET N N 15 122.2789 0.03692 . 1 . . . . 229 MET N . 17112 1 163 . 1 1 17 17 PRO HA H 1 4.4316 0.000537 . 1 . . . . 230 PRO HA . 17112 1 164 . 1 1 17 17 PRO HB2 H 1 2.2923 0.01 . 2 . . . . 230 PRO HB1 . 17112 1 165 . 1 1 17 17 PRO HB3 H 1 1.8516 0.01 . 2 . . . . 230 PRO HB2 . 17112 1 166 . 1 1 17 17 PRO HD2 H 1 3.8675 0.01 . 2 . . . . 230 PRO HD1 . 17112 1 167 . 1 1 17 17 PRO HD3 H 1 3.7523 0.01 . 2 . . . . 230 PRO HD2 . 17112 1 168 . 1 1 17 17 PRO HG2 H 1 2.0523 0.01 . 2 . . . . 230 PRO HG1 . 17112 1 169 . 1 1 17 17 PRO HG3 H 1 2.0324 0.01 . 2 . . . . 230 PRO HG2 . 17112 1 170 . 1 1 17 17 PRO C C 13 176.6829 0.0045 . 1 . . . . 230 PRO C . 17112 1 171 . 1 1 17 17 PRO CA C 13 62.6712 0.04459 . 1 . . . . 230 PRO CA . 17112 1 172 . 1 1 17 17 PRO CB C 13 32.5089 0.06457 . 1 . . . . 230 PRO CB . 17112 1 173 . 1 1 17 17 PRO CD C 13 50.7272 0.15784 . 1 . . . . 230 PRO CD . 17112 1 174 . 1 1 17 17 PRO CG C 13 27.3241 0.02371 . 1 . . . . 230 PRO CG . 17112 1 175 . 1 1 18 18 HIS H H 1 8.0231 0.00539 . 1 . . . . 231 HIS HN . 17112 1 176 . 1 1 18 18 HIS HA H 1 4.734 0.00695 . 1 . . . . 231 HIS HA . 17112 1 177 . 1 1 18 18 HIS HB2 H 1 2.3737 0.00345 . 2 . . . . 231 HIS HB1 . 17112 1 178 . 1 1 18 18 HIS HB3 H 1 2.3342 0.000617 . 2 . . . . 231 HIS HB2 . 17112 1 179 . 1 1 18 18 HIS HD2 H 1 7.4545 0.00202 . 1 . . . . 231 HIS HD2 . 17112 1 180 . 1 1 18 18 HIS HE1 H 1 7.4384 0.01158 . 1 . . . . 231 HIS HE1 . 17112 1 181 . 1 1 18 18 HIS C C 13 175.3503 0.02193 . 1 . . . . 231 HIS C . 17112 1 182 . 1 1 18 18 HIS CA C 13 55.7952 0.04528 . 1 . . . . 231 HIS CA . 17112 1 183 . 1 1 18 18 HIS CB C 13 31.945 0.03434 . 1 . . . . 231 HIS CB . 17112 1 184 . 1 1 18 18 HIS CD2 C 13 120.8248 0.02662 . 1 . . . . 231 HIS CD2 . 17112 1 185 . 1 1 18 18 HIS CE1 C 13 139.3008 0.00783 . 1 . . . . 231 HIS CE1 . 17112 1 186 . 1 1 18 18 HIS N N 15 117.4461 0.02759 . 1 . . . . 231 HIS N . 17112 1 187 . 1 1 19 19 ARG H H 1 8.8966 0.00332 . 1 . . . . 232 ARG HN . 17112 1 188 . 1 1 19 19 ARG HA H 1 4.6485 0.00524 . 1 . . . . 232 ARG HA . 17112 1 189 . 1 1 19 19 ARG HB2 H 1 1.7853 0.01 . 2 . . . . 232 ARG HB1 . 17112 1 190 . 1 1 19 19 ARG HB3 H 1 1.7754 0.01911 . 2 . . . . 232 ARG HB2 . 17112 1 191 . 1 1 19 19 ARG HD2 H 1 3.2361 0.00153 . 2 . . . . 232 ARG HD1 . 17112 1 192 . 1 1 19 19 ARG HD3 H 1 3.2321 0.01 . 2 . . . . 232 ARG HD2 . 17112 1 193 . 1 1 19 19 ARG HG2 H 1 1.7051 0.00242 . 2 . . . . 232 ARG HG1 . 17112 1 194 . 1 1 19 19 ARG HG3 H 1 1.5586 0.015 . 2 . . . . 232 ARG HG2 . 17112 1 195 . 1 1 19 19 ARG C C 13 175.4882 0.02841 . 1 . . . . 232 ARG C . 17112 1 196 . 1 1 19 19 ARG CA C 13 55.2232 0.12936 . 1 . . . . 232 ARG CA . 17112 1 197 . 1 1 19 19 ARG CB C 13 31.3126 0.12086 . 1 . . . . 232 ARG CB . 17112 1 198 . 1 1 19 19 ARG CD C 13 44.0811 0.02294 . 1 . . . . 232 ARG CD . 17112 1 199 . 1 1 19 19 ARG CG C 13 27.216 0.05105 . 1 . . . . 232 ARG CG . 17112 1 200 . 1 1 19 19 ARG N N 15 127.1139 0.0298 . 1 . . . . 232 ARG N . 17112 1 201 . 1 1 20 20 PHE H H 1 8.2704 0.00529 . 1 . . . . 233 PHE HN . 17112 1 202 . 1 1 20 20 PHE HA H 1 4.5333 0.0246 . 1 . . . . 233 PHE HA . 17112 1 203 . 1 1 20 20 PHE HB2 H 1 2.8725 0.00715 . 2 . . . . 233 PHE HB1 . 17112 1 204 . 1 1 20 20 PHE HB3 H 1 2.8139 0.01 . 2 . . . . 233 PHE HB2 . 17112 1 205 . 1 1 20 20 PHE C C 13 176.7648 0.00428 . 1 . . . . 233 PHE C . 17112 1 206 . 1 1 20 20 PHE CA C 13 60.4897 0.03594 . 1 . . . . 233 PHE CA . 17112 1 207 . 1 1 20 20 PHE CB C 13 40.5859 0.03063 . 1 . . . . 233 PHE CB . 17112 1 208 . 1 1 20 20 PHE N N 15 121.1421 0.02408 . 1 . . . . 233 PHE N . 17112 1 209 . 1 1 21 21 LYS H H 1 8.5135 0.00405 . 1 . . . . 234 LYS HN . 17112 1 210 . 1 1 21 21 LYS HA H 1 4.8155 0.000560 . 1 . . . . 234 LYS HA . 17112 1 211 . 1 1 21 21 LYS HB2 H 1 2.0066 0.01628 . 2 . . . . 234 LYS HB1 . 17112 1 212 . 1 1 21 21 LYS HB3 H 1 1.9613 0.01 . 2 . . . . 234 LYS HB2 . 17112 1 213 . 1 1 21 21 LYS HD2 H 1 1.7991 0.01 . 2 . . . . 234 LYS HD1 . 17112 1 214 . 1 1 21 21 LYS HD3 H 1 1.7953 0.01 . 2 . . . . 234 LYS HD2 . 17112 1 215 . 1 1 21 21 LYS HE2 H 1 3.0141 0.00391 . 2 . . . . 234 LYS HE1 . 17112 1 216 . 1 1 21 21 LYS HE3 H 1 3.0009 0.01 . 2 . . . . 234 LYS HE2 . 17112 1 217 . 1 1 21 21 LYS HG2 H 1 1.6227 0.000883 . 2 . . . . 234 LYS HG1 . 17112 1 218 . 1 1 21 21 LYS HG3 H 1 1.6156 0.0023 . 2 . . . . 234 LYS HG2 . 17112 1 219 . 1 1 21 21 LYS C C 13 175.3104 0.01092 . 1 . . . . 234 LYS C . 17112 1 220 . 1 1 21 21 LYS CA C 13 54.7343 0.05037 . 1 . . . . 234 LYS CA . 17112 1 221 . 1 1 21 21 LYS CB C 13 36.3949 0.03823 . 1 . . . . 234 LYS CB . 17112 1 222 . 1 1 21 21 LYS CD C 13 29.1821 0.05865 . 1 . . . . 234 LYS CD . 17112 1 223 . 1 1 21 21 LYS CE C 13 42.1812 0.01 . 1 . . . . 234 LYS CE . 17112 1 224 . 1 1 21 21 LYS CG C 13 24.6385 0.16039 . 1 . . . . 234 LYS CG . 17112 1 225 . 1 1 21 21 LYS N N 15 122.8361 0.02721 . 1 . . . . 234 LYS N . 17112 1 226 . 1 1 22 22 VAL H H 1 8.7101 0.00414 . 1 . . . . 235 VAL HN . 17112 1 227 . 1 1 22 22 VAL HA H 1 4.2698 0.00247 . 1 . . . . 235 VAL HA . 17112 1 228 . 1 1 22 22 VAL HB H 1 2.0839 0.00369 . 1 . . . . 235 VAL HB . 17112 1 229 . 1 1 22 22 VAL HG11 H 1 1.044 0.00479 . 2 . . . . 235 VAL HG1# . 17112 1 230 . 1 1 22 22 VAL HG12 H 1 1.044 0.00479 . 2 . . . . 235 VAL HG1# . 17112 1 231 . 1 1 22 22 VAL HG13 H 1 1.044 0.00479 . 2 . . . . 235 VAL HG1# . 17112 1 232 . 1 1 22 22 VAL HG21 H 1 1.1835 0.000633 . 2 . . . . 235 VAL HG2# . 17112 1 233 . 1 1 22 22 VAL HG22 H 1 1.1835 0.000633 . 2 . . . . 235 VAL HG2# . 17112 1 234 . 1 1 22 22 VAL HG23 H 1 1.1835 0.000633 . 2 . . . . 235 VAL HG2# . 17112 1 235 . 1 1 22 22 VAL C C 13 174.2645 0.00385 . 1 . . . . 235 VAL C . 17112 1 236 . 1 1 22 22 VAL CA C 13 64.5176 0.10336 . 1 . . . . 235 VAL CA . 17112 1 237 . 1 1 22 22 VAL CB C 13 31.4704 0.08235 . 1 . . . . 235 VAL CB . 17112 1 238 . 1 1 22 22 VAL CG1 C 13 20.9899 0.00747 . 2 . . . . 235 VAL CG1 . 17112 1 239 . 1 1 22 22 VAL CG2 C 13 22.436 0.02546 . 2 . . . . 235 VAL CG2 . 17112 1 240 . 1 1 22 22 VAL N N 15 125.0812 0.07159 . 1 . . . . 235 VAL N . 17112 1 241 . 1 1 23 23 TYR H H 1 8.778 0.00396 . 1 . . . . 236 TYR HN . 17112 1 242 . 1 1 23 23 TYR HA H 1 4.4658 0.00796 . 1 . . . . 236 TYR HA . 17112 1 243 . 1 1 23 23 TYR HB2 H 1 2.6674 0.01 . 2 . . . . 236 TYR HB1 . 17112 1 244 . 1 1 23 23 TYR HB3 H 1 2.5832 0.00924 . 2 . . . . 236 TYR HB2 . 17112 1 245 . 1 1 23 23 TYR HD1 H 1 5.9219 0.00153 . 1 . . . . 236 TYR HD# . 17112 1 246 . 1 1 23 23 TYR HD2 H 1 5.9219 0.00153 . 1 . . . . 236 TYR HD# . 17112 1 247 . 1 1 23 23 TYR HE1 H 1 6.5524 0.00248 . 1 . . . . 236 TYR HE# . 17112 1 248 . 1 1 23 23 TYR HE2 H 1 6.5524 0.00248 . 1 . . . . 236 TYR HE# . 17112 1 249 . 1 1 23 23 TYR C C 13 171.4835 0.1 . 1 . . . . 236 TYR C . 17112 1 250 . 1 1 23 23 TYR CA C 13 57.7459 0.05102 . 1 . . . . 236 TYR CA . 17112 1 251 . 1 1 23 23 TYR CB C 13 43.2637 0.03417 . 1 . . . . 236 TYR CB . 17112 1 252 . 1 1 23 23 TYR CD1 C 13 133.7992 0.01 . 1 . . . . 236 TYR CD# . 17112 1 253 . 1 1 23 23 TYR CD2 C 13 133.7992 0.01 . 1 . . . . 236 TYR CD# . 17112 1 254 . 1 1 23 23 TYR CE1 C 13 118.0467 0.01 . 1 . . . . 236 TYR CE# . 17112 1 255 . 1 1 23 23 TYR CE2 C 13 118.0467 0.01 . 1 . . . . 236 TYR CE# . 17112 1 256 . 1 1 23 23 TYR N N 15 131.7408 0.01983 . 1 . . . . 236 TYR N . 17112 1 257 . 1 1 24 24 ASN HA H 1 5.0875 0.00176 . 1 . . . . 237 ASN HA . 17112 1 258 . 1 1 24 24 ASN HB2 H 1 2.7122 0.01 . 2 . . . . 237 ASN HB1 . 17112 1 259 . 1 1 24 24 ASN HB3 H 1 2.4697 0.01 . 2 . . . . 237 ASN HB2 . 17112 1 260 . 1 1 24 24 ASN HD21 H 1 6.8194 0.00214 . 2 . . . . 237 ASN HD21 . 17112 1 261 . 1 1 24 24 ASN HD22 H 1 7.4888 0.00129 . 2 . . . . 237 ASN HD22 . 17112 1 262 . 1 1 24 24 ASN CA C 13 50.9657 0.0677 . 1 . . . . 237 ASN CA . 17112 1 263 . 1 1 24 24 ASN CB C 13 38.6832 0.03439 . 1 . . . . 237 ASN CB . 17112 1 264 . 1 1 24 24 ASN ND2 N 15 113.6355 0.2504 . 1 . . . . 237 ASN ND2 . 17112 1 265 . 1 1 26 26 MET HA H 1 4.709 0.000314 . 1 . . . . 239 MET HA . 17112 1 266 . 1 1 26 26 MET HB2 H 1 2.3176 0.00121 . 2 . . . . 239 MET HB1 . 17112 1 267 . 1 1 26 26 MET HB3 H 1 2.0565 0.00305 . 2 . . . . 239 MET HB2 . 17112 1 268 . 1 1 26 26 MET HG2 H 1 2.7349 0.00686 . 2 . . . . 239 MET HG1 . 17112 1 269 . 1 1 26 26 MET HG3 H 1 2.5355 0.00898 . 2 . . . . 239 MET HG2 . 17112 1 270 . 1 1 26 26 MET C C 13 175.3884 0.01241 . 1 . . . . 239 MET C . 17112 1 271 . 1 1 26 26 MET CA C 13 55.0249 0.10225 . 1 . . . . 239 MET CA . 17112 1 272 . 1 1 26 26 MET CB C 13 32.7176 0.08572 . 1 . . . . 239 MET CB . 17112 1 273 . 1 1 26 26 MET CG C 13 32.2269 0.02337 . 1 . . . . 239 MET CG . 17112 1 274 . 1 1 27 27 SER H H 1 7.808 0.00583 . 1 . . . . 240 SER HN . 17112 1 275 . 1 1 27 27 SER HA H 1 4.8473 0.00756 . 1 . . . . 240 SER HA . 17112 1 276 . 1 1 27 27 SER HB2 H 1 3.8208 0.01 . 2 . . . . 240 SER HB1 . 17112 1 277 . 1 1 27 27 SER HB3 H 1 3.764 0.01 . 2 . . . . 240 SER HB2 . 17112 1 278 . 1 1 27 27 SER C C 13 171.584 0.1 . 1 . . . . 240 SER C . 17112 1 279 . 1 1 27 27 SER CA C 13 56.1273 0.03019 . 1 . . . . 240 SER CA . 17112 1 280 . 1 1 27 27 SER CB C 13 63.7166 0.03 . 1 . . . . 240 SER CB . 17112 1 281 . 1 1 27 27 SER N N 15 114.8364 0.02352 . 1 . . . . 240 SER N . 17112 1 282 . 1 1 29 29 THR HA H 1 4.2869 0.00235 . 1 . . . . 242 THR HA . 17112 1 283 . 1 1 29 29 THR HB H 1 3.1907 0.00695 . 1 . . . . 242 THR HB . 17112 1 284 . 1 1 29 29 THR HG21 H 1 0.9068 0.00724 . 1 . . . . 242 THR HG1 . 17112 1 285 . 1 1 29 29 THR HG22 H 1 0.9068 0.00724 . 1 . . . . 242 THR HG1 . 17112 1 286 . 1 1 29 29 THR HG23 H 1 0.9068 0.00724 . 1 . . . . 242 THR HG1 . 17112 1 287 . 1 1 29 29 THR C C 13 170.8259 0.0000864 . 1 . . . . 242 THR C . 17112 1 288 . 1 1 29 29 THR CA C 13 62.198 0.08869 . 1 . . . . 242 THR CA . 17112 1 289 . 1 1 29 29 THR CB C 13 72.2926 0.05971 . 1 . . . . 242 THR CB . 17112 1 290 . 1 1 29 29 THR CG2 C 13 20.2592 0.02356 . 1 . . . . 242 THR CG2 . 17112 1 291 . 1 1 30 30 PHE H H 1 8.7679 0.00313 . 1 . . . . 243 PHE HN . 17112 1 292 . 1 1 30 30 PHE HA H 1 4.2168 0.00967 . 1 . . . . 243 PHE HA . 17112 1 293 . 1 1 30 30 PHE HB2 H 1 2.7583 0.0097 . 2 . . . . 243 PHE HB1 . 17112 1 294 . 1 1 30 30 PHE HB3 H 1 2.5675 0.000550 . 2 . . . . 243 PHE HB2 . 17112 1 295 . 1 1 30 30 PHE HD1 H 1 7.0949 0.0000898 . 1 . . . . 243 PHE HD# . 17112 1 296 . 1 1 30 30 PHE HD2 H 1 7.0949 0.0000898 . 1 . . . . 243 PHE HD# . 17112 1 297 . 1 1 30 30 PHE HE1 H 1 7.2817 0.01 . 1 . . . . 243 PHE HE# . 17112 1 298 . 1 1 30 30 PHE HE2 H 1 7.2817 0.01 . 1 . . . . 243 PHE HE# . 17112 1 299 . 1 1 30 30 PHE C C 13 174.4132 0.01688 . 1 . . . . 243 PHE C . 17112 1 300 . 1 1 30 30 PHE CA C 13 57.6692 0.12649 . 1 . . . . 243 PHE CA . 17112 1 301 . 1 1 30 30 PHE CB C 13 40.0998 0.0306 . 1 . . . . 243 PHE CB . 17112 1 302 . 1 1 30 30 PHE CD1 C 13 131.62 0.01 . 1 . . . . 243 PHE CD# . 17112 1 303 . 1 1 30 30 PHE CD2 C 13 131.62 0.01 . 1 . . . . 243 PHE CD# . 17112 1 304 . 1 1 30 30 PHE N N 15 124.9814 0.01877 . 1 . . . . 243 PHE N . 17112 1 305 . 1 1 31 31 CYS H H 1 8.3897 0.00428 . 1 . . . . 244 CYS HN . 17112 1 306 . 1 1 31 31 CYS HA H 1 3.9363 0.01156 . 1 . . . . 244 CYS HA . 17112 1 307 . 1 1 31 31 CYS HB2 H 1 3.4101 0.01 . 2 . . . . 244 CYS HB1 . 17112 1 308 . 1 1 31 31 CYS HB3 H 1 3.4056 0.01 . 2 . . . . 244 CYS HB2 . 17112 1 309 . 1 1 31 31 CYS C C 13 177.7158 0.0023 . 1 . . . . 244 CYS C . 17112 1 310 . 1 1 31 31 CYS CA C 13 58.6143 0.05076 . 1 . . . . 244 CYS CA . 17112 1 311 . 1 1 31 31 CYS CB C 13 31.7727 0.04718 . 1 . . . . 244 CYS CB . 17112 1 312 . 1 1 31 31 CYS N N 15 121.777 0.02302 . 1 . . . . 244 CYS N . 17112 1 313 . 1 1 32 32 ASP H H 1 9.7846 0.0036 . 1 . . . . 245 ASP HN . 17112 1 314 . 1 1 32 32 ASP HA H 1 4.6324 0.00438 . 1 . . . . 245 ASP HA . 17112 1 315 . 1 1 32 32 ASP HB2 H 1 2.9626 0.01 . 2 . . . . 245 ASP HB1 . 17112 1 316 . 1 1 32 32 ASP HB3 H 1 2.8959 0.01 . 2 . . . . 245 ASP HB2 . 17112 1 317 . 1 1 32 32 ASP C C 13 175.979 0.00475 . 1 . . . . 245 ASP C . 17112 1 318 . 1 1 32 32 ASP CA C 13 57.1863 0.06784 . 1 . . . . 245 ASP CA . 17112 1 319 . 1 1 32 32 ASP CB C 13 42.3114 0.04808 . 1 . . . . 245 ASP CB . 17112 1 320 . 1 1 32 32 ASP N N 15 130.271 0.01807 . 1 . . . . 245 ASP N . 17112 1 321 . 1 1 33 33 HIS H H 1 9.2612 0.00449 . 1 . . . . 246 HIS HN . 17112 1 322 . 1 1 33 33 HIS HA H 1 4.7697 0.01 . 1 . . . . 246 HIS HA . 17112 1 323 . 1 1 33 33 HIS HB2 H 1 3.1673 0.01664 . 2 . . . . 246 HIS HB1 . 17112 1 324 . 1 1 33 33 HIS HB3 H 1 2.8204 0.01 . 2 . . . . 246 HIS HB2 . 17112 1 325 . 1 1 33 33 HIS HD2 H 1 7.5188 0.00213 . 1 . . . . 246 HIS HD2 . 17112 1 326 . 1 1 33 33 HIS HE1 H 1 7.554 0.000507 . 1 . . . . 246 HIS HE1 . 17112 1 327 . 1 1 33 33 HIS C C 13 176.0084 0.01204 . 1 . . . . 246 HIS C . 17112 1 328 . 1 1 33 33 HIS CA C 13 59.4191 0.03238 . 1 . . . . 246 HIS CA . 17112 1 329 . 1 1 33 33 HIS CB C 13 32.7754 0.02928 . 1 . . . . 246 HIS CB . 17112 1 330 . 1 1 33 33 HIS CD2 C 13 118.0638 0.01 . 1 . . . . 246 HIS CD2 . 17112 1 331 . 1 1 33 33 HIS CE1 C 13 138.1872 0.01486 . 1 . . . . 246 HIS CE1 . 17112 1 332 . 1 1 33 33 HIS N N 15 120.2918 0.01393 . 1 . . . . 246 HIS N . 17112 1 333 . 1 1 34 34 CYS H H 1 8.6576 0.00351 . 1 . . . . 247 CYS HN . 17112 1 334 . 1 1 34 34 CYS HA H 1 4.4537 0.00442 . 1 . . . . 247 CYS HA . 17112 1 335 . 1 1 34 34 CYS HB2 H 1 3.822 0.01 . 2 . . . . 247 CYS HB1 . 17112 1 336 . 1 1 34 34 CYS HB3 H 1 3.6455 0.01 . 2 . . . . 247 CYS HB2 . 17112 1 337 . 1 1 34 34 CYS C C 13 177.2008 0.00683 . 1 . . . . 247 CYS C . 17112 1 338 . 1 1 34 34 CYS CA C 13 59.2001 0.02935 . 1 . . . . 247 CYS CA . 17112 1 339 . 1 1 34 34 CYS CB C 13 32.1133 0.04803 . 1 . . . . 247 CYS CB . 17112 1 340 . 1 1 34 34 CYS N N 15 116.9889 0.02986 . 1 . . . . 247 CYS N . 17112 1 341 . 1 1 35 35 GLY H H 1 7.9619 0.00482 . 1 . . . . 248 GLY HN . 17112 1 342 . 1 1 35 35 GLY HA2 H 1 4.2686 0.00595 . 2 . . . . 248 GLY HA1 . 17112 1 343 . 1 1 35 35 GLY HA3 H 1 3.9866 0.01029 . 2 . . . . 248 GLY HA2 . 17112 1 344 . 1 1 35 35 GLY C C 13 174.0237 0.02172 . 1 . . . . 248 GLY C . 17112 1 345 . 1 1 35 35 GLY CA C 13 46.4716 0.02702 . 1 . . . . 248 GLY CA . 17112 1 346 . 1 1 35 35 GLY N N 15 112.6804 0.01312 . 1 . . . . 248 GLY N . 17112 1 347 . 1 1 36 36 SER H H 1 8.5317 0.00387 . 1 . . . . 249 SER HN . 17112 1 348 . 1 1 36 36 SER HA H 1 5.104 0.00259 . 1 . . . . 249 SER HA . 17112 1 349 . 1 1 36 36 SER HB2 H 1 4.2135 0.01 . 2 . . . . 249 SER HB1 . 17112 1 350 . 1 1 36 36 SER HB3 H 1 4.2048 0.000375 . 2 . . . . 249 SER HB2 . 17112 1 351 . 1 1 36 36 SER C C 13 174.2479 0.00632 . 1 . . . . 249 SER C . 17112 1 352 . 1 1 36 36 SER CA C 13 58.5343 0.08639 . 1 . . . . 249 SER CA . 17112 1 353 . 1 1 36 36 SER CB C 13 65.1203 0.02235 . 1 . . . . 249 SER CB . 17112 1 354 . 1 1 36 36 SER N N 15 116.9682 0.02939 . 1 . . . . 249 SER N . 17112 1 355 . 1 1 37 37 LEU H H 1 8.7137 0.0037 . 1 . . . . 250 LEU HN . 17112 1 356 . 1 1 37 37 LEU HA H 1 3.5816 0.01098 . 1 . . . . 250 LEU HA . 17112 1 357 . 1 1 37 37 LEU HB2 H 1 1.3106 0.01 . 2 . . . . 250 LEU HB1 . 17112 1 358 . 1 1 37 37 LEU HB3 H 1 1.2377 0.01 . 2 . . . . 250 LEU HB2 . 17112 1 359 . 1 1 37 37 LEU HD11 H 1 0.348 0.02401 . 2 . . . . 250 LEU HD1# . 17112 1 360 . 1 1 37 37 LEU HD12 H 1 0.348 0.02401 . 2 . . . . 250 LEU HD1# . 17112 1 361 . 1 1 37 37 LEU HD13 H 1 0.348 0.02401 . 2 . . . . 250 LEU HD1# . 17112 1 362 . 1 1 37 37 LEU HD21 H 1 0.4328 0.00818 . 2 . . . . 250 LEU HD2# . 17112 1 363 . 1 1 37 37 LEU HD22 H 1 0.4328 0.00818 . 2 . . . . 250 LEU HD2# . 17112 1 364 . 1 1 37 37 LEU HD23 H 1 0.4328 0.00818 . 2 . . . . 250 LEU HD2# . 17112 1 365 . 1 1 37 37 LEU HG H 1 1.1716 0.000698 . 1 . . . . 250 LEU HG . 17112 1 366 . 1 1 37 37 LEU C C 13 178.2934 0.1 . 1 . . . . 250 LEU C . 17112 1 367 . 1 1 37 37 LEU CA C 13 56.4565 0.0334 . 1 . . . . 250 LEU CA . 17112 1 368 . 1 1 37 37 LEU CB C 13 43.249 0.03432 . 1 . . . . 250 LEU CB . 17112 1 369 . 1 1 37 37 LEU CD1 C 13 24.1122 0.01 . 2 . . . . 250 LEU CD1 . 17112 1 370 . 1 1 37 37 LEU CD2 C 13 24.0325 0.01 . 2 . . . . 250 LEU CD2 . 17112 1 371 . 1 1 37 37 LEU CG C 13 26.7375 0.00533 . 1 . . . . 250 LEU CG . 17112 1 372 . 1 1 37 37 LEU N N 15 123.6088 0.01506 . 1 . . . . 250 LEU N . 17112 1 373 . 1 1 39 39 TRP HD1 H 1 7.3577 0.00142 . 1 . . . . 252 TRP HD1 . 17112 1 374 . 1 1 39 39 TRP HE1 H 1 10.2869 0.00423 . 1 . . . . 252 TRP HE1 . 17112 1 375 . 1 1 39 39 TRP HH2 H 1 7.2018 0.00293 . 1 . . . . 252 TRP HH2 . 17112 1 376 . 1 1 39 39 TRP HZ2 H 1 7.5511 0.000133 . 1 . . . . 252 TRP HZ2 . 17112 1 377 . 1 1 39 39 TRP HZ3 H 1 7.0789 0.01 . 1 . . . . 252 TRP HZ3 . 17112 1 378 . 1 1 39 39 TRP CB C 13 31.0713 0.3 . 1 . . . . 252 TRP CB . 17112 1 379 . 1 1 39 39 TRP CD1 C 13 127.5212 0.00448 . 1 . . . . 252 TRP CD1 . 17112 1 380 . 1 1 39 39 TRP CH2 C 13 124.6684 0.01997 . 1 . . . . 252 TRP CH2 . 17112 1 381 . 1 1 39 39 TRP CZ2 C 13 114.7813 0.05095 . 1 . . . . 252 TRP CZ2 . 17112 1 382 . 1 1 39 39 TRP CZ3 C 13 122.3438 0.1 . 1 . . . . 252 TRP CZ3 . 17112 1 383 . 1 1 39 39 TRP NE1 N 15 130.3376 0.00913 . 1 . . . . 252 TRP NE1 . 17112 1 384 . 1 1 41 41 LEU HA H 1 4.3871 0.0014 . 1 . . . . 254 LEU HA . 17112 1 385 . 1 1 41 41 LEU HB2 H 1 1.7086 0.01 . 2 . . . . 254 LEU HB1 . 17112 1 386 . 1 1 41 41 LEU HB3 H 1 0.8856 0.01 . 2 . . . . 254 LEU HB2 . 17112 1 387 . 1 1 41 41 LEU HD11 H 1 0.8874 0.00216 . 2 . . . . 254 LEU HD1# . 17112 1 388 . 1 1 41 41 LEU HD12 H 1 0.8874 0.00216 . 2 . . . . 254 LEU HD1# . 17112 1 389 . 1 1 41 41 LEU HD13 H 1 0.8874 0.00216 . 2 . . . . 254 LEU HD1# . 17112 1 390 . 1 1 41 41 LEU HD21 H 1 0.95 0.00107 . 2 . . . . 254 LEU HD2# . 17112 1 391 . 1 1 41 41 LEU HD22 H 1 0.95 0.00107 . 2 . . . . 254 LEU HD2# . 17112 1 392 . 1 1 41 41 LEU HD23 H 1 0.95 0.00107 . 2 . . . . 254 LEU HD2# . 17112 1 393 . 1 1 41 41 LEU HG H 1 1.6924 0.00407 . 1 . . . . 254 LEU HG . 17112 1 394 . 1 1 41 41 LEU C C 13 177.6271 0.01591 . 1 . . . . 254 LEU C . 17112 1 395 . 1 1 41 41 LEU CA C 13 56.8317 0.05796 . 1 . . . . 254 LEU CA . 17112 1 396 . 1 1 41 41 LEU CB C 13 43.8203 0.05268 . 1 . . . . 254 LEU CB . 17112 1 397 . 1 1 41 41 LEU CD1 C 13 23.0279 0.3 . 2 . . . . 254 LEU CD1 . 17112 1 398 . 1 1 41 41 LEU CD2 C 13 23.7585 0.3 . 2 . . . . 254 LEU CD2 . 17112 1 399 . 1 1 41 41 LEU CG C 13 27.2584 0.03761 . 1 . . . . 254 LEU CG . 17112 1 400 . 1 1 42 42 VAL H H 1 7.4014 0.00497 . 1 . . . . 255 VAL HN . 17112 1 401 . 1 1 42 42 VAL HA H 1 4.4364 0.00367 . 1 . . . . 255 VAL HA . 17112 1 402 . 1 1 42 42 VAL HB H 1 2.1979 0.0077 . 1 . . . . 255 VAL HB . 17112 1 403 . 1 1 42 42 VAL HG11 H 1 0.8469 0.000710 . 2 . . . . 255 VAL HG1# . 17112 1 404 . 1 1 42 42 VAL HG12 H 1 0.8469 0.000710 . 2 . . . . 255 VAL HG1# . 17112 1 405 . 1 1 42 42 VAL HG13 H 1 0.8469 0.000710 . 2 . . . . 255 VAL HG1# . 17112 1 406 . 1 1 42 42 VAL HG21 H 1 0.9194 0.00363 . 2 . . . . 255 VAL HG2# . 17112 1 407 . 1 1 42 42 VAL HG22 H 1 0.9194 0.00363 . 2 . . . . 255 VAL HG2# . 17112 1 408 . 1 1 42 42 VAL HG23 H 1 0.9194 0.00363 . 2 . . . . 255 VAL HG2# . 17112 1 409 . 1 1 42 42 VAL C C 13 174.1294 0.1 . 1 . . . . 255 VAL C . 17112 1 410 . 1 1 42 42 VAL CA C 13 59.6885 0.05746 . 1 . . . . 255 VAL CA . 17112 1 411 . 1 1 42 42 VAL CB C 13 35.9357 0.15442 . 1 . . . . 255 VAL CB . 17112 1 412 . 1 1 42 42 VAL CG1 C 13 18.4279 0.3 . 2 . . . . 255 VAL CG1 . 17112 1 413 . 1 1 42 42 VAL CG2 C 13 22.2465 0.0243 . 2 . . . . 255 VAL CG2 . 17112 1 414 . 1 1 42 42 VAL N N 15 110.8095 0.0253 . 1 . . . . 255 VAL N . 17112 1 415 . 1 1 45 45 GLY HA2 H 1 4.0464 0.00904 . 2 . . . . 258 GLY HA1 . 17112 1 416 . 1 1 45 45 GLY HA3 H 1 3.7771 0.00314 . 2 . . . . 258 GLY HA2 . 17112 1 417 . 1 1 45 45 GLY C C 13 169.6239 0.1 . 1 . . . . 258 GLY C . 17112 1 418 . 1 1 45 45 GLY CA C 13 45.266 0.13332 . 1 . . . . 258 GLY CA . 17112 1 419 . 1 1 46 46 LEU H H 1 9.0499 0.00305 . 1 . . . . 259 LEU HN . 17112 1 420 . 1 1 46 46 LEU HA H 1 5.0788 0.00523 . 1 . . . . 259 LEU HA . 17112 1 421 . 1 1 46 46 LEU HB2 H 1 1.1344 0.00177 . 2 . . . . 259 LEU HB1 . 17112 1 422 . 1 1 46 46 LEU HB3 H 1 1.1235 0.00154 . 2 . . . . 259 LEU HB2 . 17112 1 423 . 1 1 46 46 LEU HD11 H 1 0.508 0.00689 . 2 . . . . 259 LEU HD1# . 17112 1 424 . 1 1 46 46 LEU HD12 H 1 0.508 0.00689 . 2 . . . . 259 LEU HD1# . 17112 1 425 . 1 1 46 46 LEU HD13 H 1 0.508 0.00689 . 2 . . . . 259 LEU HD1# . 17112 1 426 . 1 1 46 46 LEU HD21 H 1 0.6903 0.01 . 2 . . . . 259 LEU HD2# . 17112 1 427 . 1 1 46 46 LEU HD22 H 1 0.6903 0.01 . 2 . . . . 259 LEU HD2# . 17112 1 428 . 1 1 46 46 LEU HD23 H 1 0.6903 0.01 . 2 . . . . 259 LEU HD2# . 17112 1 429 . 1 1 46 46 LEU HG H 1 1.1415 0.00645 . 1 . . . . 259 LEU HG . 17112 1 430 . 1 1 46 46 LEU C C 13 173.2505 0.01085 . 1 . . . . 259 LEU C . 17112 1 431 . 1 1 46 46 LEU CA C 13 53.221 0.08603 . 1 . . . . 259 LEU CA . 17112 1 432 . 1 1 46 46 LEU CB C 13 44.7419 0.01439 . 1 . . . . 259 LEU CB . 17112 1 433 . 1 1 46 46 LEU CD1 C 13 26.6979 0.3 . 2 . . . . 259 LEU CD1 . 17112 1 434 . 1 1 46 46 LEU CD2 C 13 24.7435 0.05455 . 2 . . . . 259 LEU CD2 . 17112 1 435 . 1 1 46 46 LEU CG C 13 27.1215 0.09298 . 1 . . . . 259 LEU CG . 17112 1 436 . 1 1 46 46 LEU N N 15 119.4642 0.02019 . 1 . . . . 259 LEU N . 17112 1 437 . 1 1 47 47 LYS H H 1 8.9056 0.00575 . 1 . . . . 260 LYS HN . 17112 1 438 . 1 1 47 47 LYS HA H 1 5.7642 0.00755 . 1 . . . . 260 LYS HA . 17112 1 439 . 1 1 47 47 LYS HB2 H 1 1.4205 0.01 . 2 . . . . 260 LYS HB1 . 17112 1 440 . 1 1 47 47 LYS HB3 H 1 1.4092 0.01 . 2 . . . . 260 LYS HB2 . 17112 1 441 . 1 1 47 47 LYS HD2 H 1 1.2205 0.00336 . 2 . . . . 260 LYS HD1 . 17112 1 442 . 1 1 47 47 LYS HD3 H 1 0.7039 0.00398 . 2 . . . . 260 LYS HD2 . 17112 1 443 . 1 1 47 47 LYS HE2 H 1 2.3441 0.01 . 2 . . . . 260 LYS HE1 . 17112 1 444 . 1 1 47 47 LYS HE3 H 1 2.0859 0.01 . 2 . . . . 260 LYS HE2 . 17112 1 445 . 1 1 47 47 LYS HG2 H 1 1.0936 0.01 . 2 . . . . 260 LYS HG1 . 17112 1 446 . 1 1 47 47 LYS HG3 H 1 0.851 0.01 . 2 . . . . 260 LYS HG2 . 17112 1 447 . 1 1 47 47 LYS C C 13 178.4583 0.00654 . 1 . . . . 260 LYS C . 17112 1 448 . 1 1 47 47 LYS CA C 13 53.3799 0.04901 . 1 . . . . 260 LYS CA . 17112 1 449 . 1 1 47 47 LYS CB C 13 35.8192 0.05446 . 1 . . . . 260 LYS CB . 17112 1 450 . 1 1 47 47 LYS CD C 13 28.6731 0.09346 . 1 . . . . 260 LYS CD . 17112 1 451 . 1 1 47 47 LYS CE C 13 39.8337 0.05215 . 1 . . . . 260 LYS CE . 17112 1 452 . 1 1 47 47 LYS CG C 13 22.8143 0.03154 . 1 . . . . 260 LYS CG . 17112 1 453 . 1 1 47 47 LYS N N 15 120.9838 0.01874 . 1 . . . . 260 LYS N . 17112 1 454 . 1 1 48 48 CYS H H 1 9.4949 0.00355 . 1 . . . . 261 CYS HN . 17112 1 455 . 1 1 48 48 CYS HA H 1 4.2781 0.00902 . 1 . . . . 261 CYS HA . 17112 1 456 . 1 1 48 48 CYS HB2 H 1 3.044 0.00689 . 2 . . . . 261 CYS HB1 . 17112 1 457 . 1 1 48 48 CYS HB3 H 1 2.0469 0.00871 . 2 . . . . 261 CYS HB2 . 17112 1 458 . 1 1 48 48 CYS C C 13 177.4225 0.00244 . 1 . . . . 261 CYS C . 17112 1 459 . 1 1 48 48 CYS CA C 13 59.0175 0.13255 . 1 . . . . 261 CYS CA . 17112 1 460 . 1 1 48 48 CYS CB C 13 29.4056 0.09355 . 1 . . . . 261 CYS CB . 17112 1 461 . 1 1 48 48 CYS N N 15 131.945 0.02103 . 1 . . . . 261 CYS N . 17112 1 462 . 1 1 49 49 GLU H H 1 8.8815 0.00481 . 1 . . . . 262 GLU HN . 17112 1 463 . 1 1 49 49 GLU HA H 1 4.0412 0.01055 . 1 . . . . 262 GLU HA . 17112 1 464 . 1 1 49 49 GLU HB2 H 1 2.0999 0.00132 . 2 . . . . 262 GLU HB1 . 17112 1 465 . 1 1 49 49 GLU HB3 H 1 2.0359 0.0021 . 2 . . . . 262 GLU HB2 . 17112 1 466 . 1 1 49 49 GLU HG2 H 1 2.4518 0.000214 . 2 . . . . 262 GLU HG1 . 17112 1 467 . 1 1 49 49 GLU HG3 H 1 2.3478 0.000138 . 2 . . . . 262 GLU HG2 . 17112 1 468 . 1 1 49 49 GLU C C 13 175.7338 0.00928 . 1 . . . . 262 GLU C . 17112 1 469 . 1 1 49 49 GLU CA C 13 59.1658 0.07418 . 1 . . . . 262 GLU CA . 17112 1 470 . 1 1 49 49 GLU CB C 13 31.6321 0.04119 . 1 . . . . 262 GLU CB . 17112 1 471 . 1 1 49 49 GLU CG C 13 37.2956 0.0125 . 1 . . . . 262 GLU CG . 17112 1 472 . 1 1 49 49 GLU N N 15 131.7505 0.00596 . 1 . . . . 262 GLU N . 17112 1 473 . 1 1 50 50 ASP H H 1 8.6767 0.00557 . 1 . . . . 263 ASP HN . 17112 1 474 . 1 1 50 50 ASP HA H 1 4.8447 0.00205 . 1 . . . . 263 ASP HA . 17112 1 475 . 1 1 50 50 ASP HB2 H 1 2.5931 0 . 2 . . . . 263 ASP HB1 . 17112 1 476 . 1 1 50 50 ASP HB3 H 1 2.4768 0.00667 . 2 . . . . 263 ASP HB2 . 17112 1 477 . 1 1 50 50 ASP C C 13 176.6855 0.01179 . 1 . . . . 263 ASP C . 17112 1 478 . 1 1 50 50 ASP CA C 13 56.5875 0.13736 . 1 . . . . 263 ASP CA . 17112 1 479 . 1 1 50 50 ASP CB C 13 43.3685 0.01324 . 1 . . . . 263 ASP CB . 17112 1 480 . 1 1 50 50 ASP N N 15 118.8916 0.04414 . 1 . . . . 263 ASP N . 17112 1 481 . 1 1 51 51 CYS H H 1 8.2383 0.00476 . 1 . . . . 264 CYS HN . 17112 1 482 . 1 1 51 51 CYS HA H 1 5.0338 0.00377 . 1 . . . . 264 CYS HA . 17112 1 483 . 1 1 51 51 CYS HB2 H 1 3.3618 0.00193 . 2 . . . . 264 CYS HB1 . 17112 1 484 . 1 1 51 51 CYS HB3 H 1 2.99 0.00109 . 2 . . . . 264 CYS HB2 . 17112 1 485 . 1 1 51 51 CYS C C 13 177.122 0.00877 . 1 . . . . 264 CYS C . 17112 1 486 . 1 1 51 51 CYS CA C 13 58.6247 0.05186 . 1 . . . . 264 CYS CA . 17112 1 487 . 1 1 51 51 CYS CB C 13 32.7411 0.03039 . 1 . . . . 264 CYS CB . 17112 1 488 . 1 1 51 51 CYS N N 15 118.2122 0.01539 . 1 . . . . 264 CYS N . 17112 1 489 . 1 1 52 52 GLY H H 1 7.8316 0.00783 . 1 . . . . 265 GLY HN . 17112 1 490 . 1 1 52 52 GLY HA2 H 1 4.1608 0.00207 . 2 . . . . 265 GLY HA1 . 17112 1 491 . 1 1 52 52 GLY HA3 H 1 3.6655 0.00439 . 2 . . . . 265 GLY HA2 . 17112 1 492 . 1 1 52 52 GLY C C 13 173.4411 0.04893 . 1 . . . . 265 GLY C . 17112 1 493 . 1 1 52 52 GLY CA C 13 46.3398 0.06362 . 1 . . . . 265 GLY CA . 17112 1 494 . 1 1 52 52 GLY N N 15 112.4712 0.02712 . 1 . . . . 265 GLY N . 17112 1 495 . 1 1 53 53 MET H H 1 8.3332 0.00303 . 1 . . . . 266 MET HN . 17112 1 496 . 1 1 53 53 MET HA H 1 4.2345 0.000719 . 1 . . . . 266 MET HA . 17112 1 497 . 1 1 53 53 MET HB2 H 1 2.4346 0.01555 . 2 . . . . 266 MET HB1 . 17112 1 498 . 1 1 53 53 MET HB3 H 1 1.5365 0.000346 . 2 . . . . 266 MET HB2 . 17112 1 499 . 1 1 53 53 MET HE1 H 1 0.8835 0.00386 . 1 . . . . 266 MET HE# . 17112 1 500 . 1 1 53 53 MET HE2 H 1 0.8835 0.00386 . 1 . . . . 266 MET HE# . 17112 1 501 . 1 1 53 53 MET HE3 H 1 0.8835 0.00386 . 1 . . . . 266 MET HE# . 17112 1 502 . 1 1 53 53 MET HG2 H 1 2.8177 0.01 . 2 . . . . 266 MET HG1 . 17112 1 503 . 1 1 53 53 MET HG3 H 1 2.4848 0.01 . 2 . . . . 266 MET HG2 . 17112 1 504 . 1 1 53 53 MET C C 13 173.9213 0.00863 . 1 . . . . 266 MET C . 17112 1 505 . 1 1 53 53 MET CA C 13 57.9462 0.03835 . 1 . . . . 266 MET CA . 17112 1 506 . 1 1 53 53 MET CB C 13 34.0534 0.05564 . 1 . . . . 266 MET CB . 17112 1 507 . 1 1 53 53 MET CE C 13 17.632 0.01 . 1 . . . . 266 MET CE . 17112 1 508 . 1 1 53 53 MET CG C 13 33.0924 0.08722 . 1 . . . . 266 MET CG . 17112 1 509 . 1 1 53 53 MET N N 15 122.8635 0.02727 . 1 . . . . 266 MET N . 17112 1 510 . 1 1 54 54 ASN H H 1 9.344 0.00219 . 1 . . . . 267 ASN HN . 17112 1 511 . 1 1 54 54 ASN HA H 1 5.931 0.00357 . 1 . . . . 267 ASN HA . 17112 1 512 . 1 1 54 54 ASN HB2 H 1 2.8143 0.00414 . 2 . . . . 267 ASN HB1 . 17112 1 513 . 1 1 54 54 ASN HB3 H 1 2.104 0.000613 . 2 . . . . 267 ASN HB2 . 17112 1 514 . 1 1 54 54 ASN HD21 H 1 7.2257 0.00326 . 2 . . . . 267 ASN HD21 . 17112 1 515 . 1 1 54 54 ASN HD22 H 1 8.7026 0.00576 . 2 . . . . 267 ASN HD22 . 17112 1 516 . 1 1 54 54 ASN C C 13 175.2181 0.01045 . 1 . . . . 267 ASN C . 17112 1 517 . 1 1 54 54 ASN CA C 13 51.9999 0.05975 . 1 . . . . 267 ASN CA . 17112 1 518 . 1 1 54 54 ASN CB C 13 41.2183 0.08324 . 1 . . . . 267 ASN CB . 17112 1 519 . 1 1 54 54 ASN N N 15 124.2685 0.01362 . 1 . . . . 267 ASN N . 17112 1 520 . 1 1 54 54 ASN ND2 N 15 120.6972 0.23059 . 1 . . . . 267 ASN ND2 . 17112 1 521 . 1 1 55 55 VAL H H 1 9.5323 0.00509 . 1 . . . . 268 VAL HN . 17112 1 522 . 1 1 55 55 VAL HA H 1 6.1237 0.00796 . 1 . . . . 268 VAL HA . 17112 1 523 . 1 1 55 55 VAL HB H 1 1.972 0.00224 . 1 . . . . 268 VAL HB . 17112 1 524 . 1 1 55 55 VAL HG11 H 1 0.0363 0.0027 . 2 . . . . 268 VAL HG1# . 17112 1 525 . 1 1 55 55 VAL HG12 H 1 0.0363 0.0027 . 2 . . . . 268 VAL HG1# . 17112 1 526 . 1 1 55 55 VAL HG13 H 1 0.0363 0.0027 . 2 . . . . 268 VAL HG1# . 17112 1 527 . 1 1 55 55 VAL HG21 H 1 0.8035 0.00334 . 2 . . . . 268 VAL HG2# . 17112 1 528 . 1 1 55 55 VAL HG22 H 1 0.8035 0.00334 . 2 . . . . 268 VAL HG2# . 17112 1 529 . 1 1 55 55 VAL HG23 H 1 0.8035 0.00334 . 2 . . . . 268 VAL HG2# . 17112 1 530 . 1 1 55 55 VAL C C 13 175.7915 0.00333 . 1 . . . . 268 VAL C . 17112 1 531 . 1 1 55 55 VAL CA C 13 57.8714 0.08847 . 1 . . . . 268 VAL CA . 17112 1 532 . 1 1 55 55 VAL CB C 13 37.5238 0.11 . 1 . . . . 268 VAL CB . 17112 1 533 . 1 1 55 55 VAL CG1 C 13 18.885 0.02312 . 2 . . . . 268 VAL CG1 . 17112 1 534 . 1 1 55 55 VAL CG2 C 13 22.9409 0.02316 . 2 . . . . 268 VAL CG2 . 17112 1 535 . 1 1 55 55 VAL N N 15 113.7551 0.01208 . 1 . . . . 268 VAL N . 17112 1 536 . 1 1 56 56 HIS H H 1 8.1224 0.00361 . 1 . . . . 269 HIS HN . 17112 1 537 . 1 1 56 56 HIS HA H 1 4.7254 0.00413 . 1 . . . . 269 HIS HA . 17112 1 538 . 1 1 56 56 HIS HB2 H 1 3.3869 0.01218 . 2 . . . . 269 HIS HB1 . 17112 1 539 . 1 1 56 56 HIS HB3 H 1 3.0804 0.00644 . 2 . . . . 269 HIS HB2 . 17112 1 540 . 1 1 56 56 HIS HD2 H 1 7.6567 0.00235 . 1 . . . . 269 HIS HD2 . 17112 1 541 . 1 1 56 56 HIS HE1 H 1 7.6712 0 . 1 . . . . 269 HIS HE1 . 17112 1 542 . 1 1 56 56 HIS C C 13 177.8203 0.00402 . 1 . . . . 269 HIS C . 17112 1 543 . 1 1 56 56 HIS CA C 13 59.1958 0.04094 . 1 . . . . 269 HIS CA . 17112 1 544 . 1 1 56 56 HIS CB C 13 31.9115 0.21605 . 1 . . . . 269 HIS CB . 17112 1 545 . 1 1 56 56 HIS CD2 C 13 119.4993 0.0137 . 1 . . . . 269 HIS CD2 . 17112 1 546 . 1 1 56 56 HIS CE1 C 13 139.6434 0.00314 . 1 . . . . 269 HIS CE1 . 17112 1 547 . 1 1 56 56 HIS N N 15 119.1169 0.06276 . 1 . . . . 269 HIS N . 17112 1 548 . 1 1 57 57 HIS H H 1 9.1477 0.00359 . 1 . . . . 270 HIS HN . 17112 1 549 . 1 1 57 57 HIS HA H 1 4.0556 0.01 . 1 . . . . 270 HIS HA . 17112 1 550 . 1 1 57 57 HIS HB2 H 1 3.1558 0.01 . 2 . . . . 270 HIS HB1 . 17112 1 551 . 1 1 57 57 HIS HB3 H 1 3.1525 0.01 . 2 . . . . 270 HIS HB2 . 17112 1 552 . 1 1 57 57 HIS HD2 H 1 7.2649 0.0011 . 1 . . . . 270 HIS HD2 . 17112 1 553 . 1 1 57 57 HIS C C 13 180.0862 0.1 . 1 . . . . 270 HIS C . 17112 1 554 . 1 1 57 57 HIS CA C 13 61.4306 0.3 . 1 . . . . 270 HIS CA . 17112 1 555 . 1 1 57 57 HIS CB C 13 30.3641 0.01742 . 1 . . . . 270 HIS CB . 17112 1 556 . 1 1 57 57 HIS CD2 C 13 118.9831 0.000119 . 1 . . . . 270 HIS CD2 . 17112 1 557 . 1 1 57 57 HIS N N 15 122.3693 0.03288 . 1 . . . . 270 HIS N . 17112 1 558 . 1 1 58 58 LYS HA H 1 4.3308 0.00109 . 1 . . . . 271 LYS HA . 17112 1 559 . 1 1 58 58 LYS HB2 H 1 1.9878 0.01 . 2 . . . . 271 LYS HB1 . 17112 1 560 . 1 1 58 58 LYS HB3 H 1 1.9639 0.01 . 2 . . . . 271 LYS HB2 . 17112 1 561 . 1 1 58 58 LYS HD2 H 1 1.7157 0.01 . 2 . . . . 271 LYS HD1 . 17112 1 562 . 1 1 58 58 LYS HD3 H 1 1.698 0.01 . 2 . . . . 271 LYS HD2 . 17112 1 563 . 1 1 58 58 LYS HE2 H 1 2.8879 0.00255 . 2 . . . . 271 LYS HE1 . 17112 1 564 . 1 1 58 58 LYS HE3 H 1 2.7774 0.00562 . 2 . . . . 271 LYS HE2 . 17112 1 565 . 1 1 58 58 LYS HG2 H 1 1.6402 0.01 . 2 . . . . 271 LYS HG1 . 17112 1 566 . 1 1 58 58 LYS HG3 H 1 1.5501 0.01 . 2 . . . . 271 LYS HG2 . 17112 1 567 . 1 1 58 58 LYS C C 13 177.3058 0.00393 . 1 . . . . 271 LYS C . 17112 1 568 . 1 1 58 58 LYS CA C 13 58.3021 0.05303 . 1 . . . . 271 LYS CA . 17112 1 569 . 1 1 58 58 LYS CB C 13 31.7769 0.0811 . 1 . . . . 271 LYS CB . 17112 1 570 . 1 1 58 58 LYS CD C 13 29.2122 0.10857 . 1 . . . . 271 LYS CD . 17112 1 571 . 1 1 58 58 LYS CE C 13 41.9428 0.12408 . 1 . . . . 271 LYS CE . 17112 1 572 . 1 1 58 58 LYS CG C 13 25.3771 0.01587 . 1 . . . . 271 LYS CG . 17112 1 573 . 1 1 59 59 CYS H H 1 7.162 0.00637 . 1 . . . . 272 CYS HN . 17112 1 574 . 1 1 59 59 CYS HA H 1 4.0808 0.00384 . 1 . . . . 272 CYS HA . 17112 1 575 . 1 1 59 59 CYS HB2 H 1 3.0388 0.01 . 2 . . . . 272 CYS HB1 . 17112 1 576 . 1 1 59 59 CYS HB3 H 1 2.9079 0.00324 . 2 . . . . 272 CYS HB2 . 17112 1 577 . 1 1 59 59 CYS C C 13 175.8513 0.00789 . 1 . . . . 272 CYS C . 17112 1 578 . 1 1 59 59 CYS CA C 13 61.7034 0.01211 . 1 . . . . 272 CYS CA . 17112 1 579 . 1 1 59 59 CYS CB C 13 30.6225 0.06109 . 1 . . . . 272 CYS CB . 17112 1 580 . 1 1 59 59 CYS N N 15 118.0139 0.01652 . 1 . . . . 272 CYS N . 17112 1 581 . 1 1 60 60 ARG H H 1 7.0125 0.00426 . 1 . . . . 273 ARG HN . 17112 1 582 . 1 1 60 60 ARG HA H 1 3.3 0.007 . 1 . . . . 273 ARG HA . 17112 1 583 . 1 1 60 60 ARG HB2 H 1 1.6501 0.01 . 2 . . . . 273 ARG HB1 . 17112 1 584 . 1 1 60 60 ARG HB3 H 1 1.5454 0.01 . 2 . . . . 273 ARG HB2 . 17112 1 585 . 1 1 60 60 ARG HD2 H 1 3.1368 0.01282 . 2 . . . . 273 ARG HD1 . 17112 1 586 . 1 1 60 60 ARG HD3 H 1 2.9136 0.00849 . 2 . . . . 273 ARG HD2 . 17112 1 587 . 1 1 60 60 ARG HG2 H 1 1.4175 0.01 . 2 . . . . 273 ARG HG1 . 17112 1 588 . 1 1 60 60 ARG HG3 H 1 1.1642 0.01 . 2 . . . . 273 ARG HG2 . 17112 1 589 . 1 1 60 60 ARG C C 13 177.6511 0.00418 . 1 . . . . 273 ARG C . 17112 1 590 . 1 1 60 60 ARG CA C 13 60.5315 0.04557 . 1 . . . . 273 ARG CA . 17112 1 591 . 1 1 60 60 ARG CB C 13 29.7709 0.14974 . 1 . . . . 273 ARG CB . 17112 1 592 . 1 1 60 60 ARG CD C 13 43.0198 0.04249 . 1 . . . . 273 ARG CD . 17112 1 593 . 1 1 60 60 ARG CG C 13 26.4481 0.07042 . 1 . . . . 273 ARG CG . 17112 1 594 . 1 1 60 60 ARG N N 15 119.953 0.02202 . 1 . . . . 273 ARG N . 17112 1 595 . 1 1 61 61 GLU H H 1 8.4093 0.01004 . 1 . . . . 274 GLU HN . 17112 1 596 . 1 1 61 61 GLU HA H 1 4.1948 0.00601 . 1 . . . . 274 GLU HA . 17112 1 597 . 1 1 61 61 GLU HB2 H 1 2.0333 0.000895 . 2 . . . . 274 GLU HB1 . 17112 1 598 . 1 1 61 61 GLU HB3 H 1 2.0224 0.01 . 2 . . . . 274 GLU HB2 . 17112 1 599 . 1 1 61 61 GLU HG2 H 1 2.2864 0.01 . 2 . . . . 274 GLU HG1 . 17112 1 600 . 1 1 61 61 GLU HG3 H 1 2.2756 0.01 . 2 . . . . 274 GLU HG2 . 17112 1 601 . 1 1 61 61 GLU C C 13 176.4263 0.01125 . 1 . . . . 274 GLU C . 17112 1 602 . 1 1 61 61 GLU CA C 13 57.7479 0.0222 . 1 . . . . 274 GLU CA . 17112 1 603 . 1 1 61 61 GLU CB C 13 29.3405 0.0484 . 1 . . . . 274 GLU CB . 17112 1 604 . 1 1 61 61 GLU CG C 13 36.3945 0.3 . 1 . . . . 274 GLU CG . 17112 1 605 . 1 1 61 61 GLU N N 15 114.3742 0.02896 . 1 . . . . 274 GLU N . 17112 1 606 . 1 1 62 62 LYS H H 1 7.4521 0.00248 . 1 . . . . 275 LYS HN . 17112 1 607 . 1 1 62 62 LYS HA H 1 4.2047 0.00739 . 1 . . . . 275 LYS HA . 17112 1 608 . 1 1 62 62 LYS HB2 H 1 1.784 0.01 . 2 . . . . 275 LYS HB1 . 17112 1 609 . 1 1 62 62 LYS HB3 H 1 1.2061 0.00643 . 2 . . . . 275 LYS HB2 . 17112 1 610 . 1 1 62 62 LYS HD2 H 1 1.704 0.01 . 2 . . . . 275 LYS HD1 . 17112 1 611 . 1 1 62 62 LYS HD3 H 1 1.6759 0.01 . 2 . . . . 275 LYS HD2 . 17112 1 612 . 1 1 62 62 LYS HE2 H 1 3.0765 0.00585 . 2 . . . . 275 LYS HE1 . 17112 1 613 . 1 1 62 62 LYS HE3 H 1 3.0526 0.01 . 2 . . . . 275 LYS HE2 . 17112 1 614 . 1 1 62 62 LYS HG2 H 1 1.3224 0.000493 . 2 . . . . 275 LYS HG1 . 17112 1 615 . 1 1 62 62 LYS HG3 H 1 1.3139 0.000788 . 2 . . . . 275 LYS HG2 . 17112 1 616 . 1 1 62 62 LYS C C 13 176.2069 0.00745 . 1 . . . . 275 LYS C . 17112 1 617 . 1 1 62 62 LYS CA C 13 55.3085 0.03755 . 1 . . . . 275 LYS CA . 17112 1 618 . 1 1 62 62 LYS CB C 13 32.3567 0.04248 . 1 . . . . 275 LYS CB . 17112 1 619 . 1 1 62 62 LYS CD C 13 28.9793 0.02064 . 1 . . . . 275 LYS CD . 17112 1 620 . 1 1 62 62 LYS CE C 13 42.2089 0.00151 . 1 . . . . 275 LYS CE . 17112 1 621 . 1 1 62 62 LYS CG C 13 25.0471 0.05719 . 1 . . . . 275 LYS CG . 17112 1 622 . 1 1 62 62 LYS N N 15 116.5604 0.01249 . 1 . . . . 275 LYS N . 17112 1 623 . 1 1 63 63 VAL H H 1 6.8084 0.00292 . 1 . . . . 276 VAL HN . 17112 1 624 . 1 1 63 63 VAL HA H 1 3.9211 0.00734 . 1 . . . . 276 VAL HA . 17112 1 625 . 1 1 63 63 VAL HB H 1 2.2627 0.00171 . 1 . . . . 276 VAL HB . 17112 1 626 . 1 1 63 63 VAL HG11 H 1 1.0352 0.01 . 2 . . . . 276 VAL HG1# . 17112 1 627 . 1 1 63 63 VAL HG12 H 1 1.0352 0.01 . 2 . . . . 276 VAL HG1# . 17112 1 628 . 1 1 63 63 VAL HG13 H 1 1.0352 0.01 . 2 . . . . 276 VAL HG1# . 17112 1 629 . 1 1 63 63 VAL HG21 H 1 1.1985 0.01 . 2 . . . . 276 VAL HG2# . 17112 1 630 . 1 1 63 63 VAL HG22 H 1 1.1985 0.01 . 2 . . . . 276 VAL HG2# . 17112 1 631 . 1 1 63 63 VAL HG23 H 1 1.1985 0.01 . 2 . . . . 276 VAL HG2# . 17112 1 632 . 1 1 63 63 VAL C C 13 176.0111 0.01601 . 1 . . . . 276 VAL C . 17112 1 633 . 1 1 63 63 VAL CA C 13 62.5044 0.05378 . 1 . . . . 276 VAL CA . 17112 1 634 . 1 1 63 63 VAL CB C 13 32.5585 0.1252 . 1 . . . . 276 VAL CB . 17112 1 635 . 1 1 63 63 VAL CG1 C 13 21.6939 0.08126 . 2 . . . . 276 VAL CG1 . 17112 1 636 . 1 1 63 63 VAL CG2 C 13 22.4036 0.01 . 2 . . . . 276 VAL CG2 . 17112 1 637 . 1 1 63 63 VAL N N 15 116.8677 0.06023 . 1 . . . . 276 VAL N . 17112 1 638 . 1 1 64 64 ALA H H 1 8.8342 0.00337 . 1 . . . . 277 ALA HN . 17112 1 639 . 1 1 64 64 ALA HA H 1 4.4507 0.00115 . 1 . . . . 277 ALA HA . 17112 1 640 . 1 1 64 64 ALA HB1 H 1 1.4962 0.00161 . 1 . . . . 277 ALA HB# . 17112 1 641 . 1 1 64 64 ALA HB2 H 1 1.4962 0.00161 . 1 . . . . 277 ALA HB# . 17112 1 642 . 1 1 64 64 ALA HB3 H 1 1.4962 0.00161 . 1 . . . . 277 ALA HB# . 17112 1 643 . 1 1 64 64 ALA C C 13 177.7467 0.00498 . 1 . . . . 277 ALA C . 17112 1 644 . 1 1 64 64 ALA CA C 13 51.9788 0.00267 . 1 . . . . 277 ALA CA . 17112 1 645 . 1 1 64 64 ALA CB C 13 19.7856 0.05496 . 1 . . . . 277 ALA CB . 17112 1 646 . 1 1 64 64 ALA N N 15 129.1773 0.04088 . 1 . . . . 277 ALA N . 17112 1 647 . 1 1 65 65 ASN H H 1 8.5551 0.00574 . 1 . . . . 278 ASN HN . 17112 1 648 . 1 1 65 65 ASN HA H 1 4.7967 0.00398 . 1 . . . . 278 ASN HA . 17112 1 649 . 1 1 65 65 ASN HB2 H 1 2.9281 0.01 . 2 . . . . 278 ASN HB1 . 17112 1 650 . 1 1 65 65 ASN HB3 H 1 2.5009 0.01 . 2 . . . . 278 ASN HB2 . 17112 1 651 . 1 1 65 65 ASN HD21 H 1 7.0141 0.00554 . 2 . . . . 278 ASN HD21 . 17112 1 652 . 1 1 65 65 ASN HD22 H 1 8.1075 0.0097 . 2 . . . . 278 ASN HD22 . 17112 1 653 . 1 1 65 65 ASN C C 13 174.9533 0.01867 . 1 . . . . 278 ASN C . 17112 1 654 . 1 1 65 65 ASN CA C 13 52.2263 0.10919 . 1 . . . . 278 ASN CA . 17112 1 655 . 1 1 65 65 ASN CB C 13 37.2005 0.07305 . 1 . . . . 278 ASN CB . 17112 1 656 . 1 1 65 65 ASN N N 15 120.0755 0.03317 . 1 . . . . 278 ASN N . 17112 1 657 . 1 1 65 65 ASN ND2 N 15 113.9193 0.22711 . 1 . . . . 278 ASN ND2 . 17112 1 658 . 1 1 66 66 LEU H H 1 7.5145 0.01026 . 1 . . . . 279 LEU HN . 17112 1 659 . 1 1 66 66 LEU HA H 1 4.4638 0.00224 . 1 . . . . 279 LEU HA . 17112 1 660 . 1 1 66 66 LEU HB2 H 1 1.5973 0.01 . 2 . . . . 279 LEU HB1 . 17112 1 661 . 1 1 66 66 LEU HB3 H 1 1.5943 0.00371 . 2 . . . . 279 LEU HB2 . 17112 1 662 . 1 1 66 66 LEU HD11 H 1 0.8362 0.01 . 2 . . . . 279 LEU HD1# . 17112 1 663 . 1 1 66 66 LEU HD12 H 1 0.8362 0.01 . 2 . . . . 279 LEU HD1# . 17112 1 664 . 1 1 66 66 LEU HD13 H 1 0.8362 0.01 . 2 . . . . 279 LEU HD1# . 17112 1 665 . 1 1 66 66 LEU HD21 H 1 0.8633 0.02472 . 2 . . . . 279 LEU HD2# . 17112 1 666 . 1 1 66 66 LEU HD22 H 1 0.8633 0.02472 . 2 . . . . 279 LEU HD2# . 17112 1 667 . 1 1 66 66 LEU HD23 H 1 0.8633 0.02472 . 2 . . . . 279 LEU HD2# . 17112 1 668 . 1 1 66 66 LEU HG H 1 1.4117 0.00302 . 1 . . . . 279 LEU HG . 17112 1 669 . 1 1 66 66 LEU C C 13 175.6123 0.01613 . 1 . . . . 279 LEU C . 17112 1 670 . 1 1 66 66 LEU CA C 13 52.997 0.09811 . 1 . . . . 279 LEU CA . 17112 1 671 . 1 1 66 66 LEU CB C 13 42.5812 0.04512 . 1 . . . . 279 LEU CB . 17112 1 672 . 1 1 66 66 LEU CD1 C 13 23.4891 0.0167 . 1 . . . . 279 LEU CD# . 17112 1 673 . 1 1 66 66 LEU CD2 C 13 23.4891 0.0167 . 1 . . . . 279 LEU CD# . 17112 1 674 . 1 1 66 66 LEU CG C 13 25.8877 0.02998 . 1 . . . . 279 LEU CG . 17112 1 675 . 1 1 66 66 LEU N N 15 124.0195 0.01932 . 1 . . . . 279 LEU N . 17112 1 676 . 1 1 67 67 CYS H H 1 8.2917 0.00416 . 1 . . . . 280 CYS HN . 17112 1 677 . 1 1 67 67 CYS HA H 1 3.5447 0.0026 . 1 . . . . 280 CYS HA . 17112 1 678 . 1 1 67 67 CYS HB2 H 1 2.2307 0.00663 . 2 . . . . 280 CYS HB1 . 17112 1 679 . 1 1 67 67 CYS HB3 H 1 1.2834 0.00174 . 2 . . . . 280 CYS HB2 . 17112 1 680 . 1 1 67 67 CYS C C 13 176.1806 0.01579 . 1 . . . . 280 CYS C . 17112 1 681 . 1 1 67 67 CYS CA C 13 62.5429 0.06154 . 1 . . . . 280 CYS CA . 17112 1 682 . 1 1 67 67 CYS CB C 13 28.4535 0.04941 . 1 . . . . 280 CYS CB . 17112 1 683 . 1 1 67 67 CYS N N 15 125.7017 0.01761 . 1 . . . . 280 CYS N . 17112 1 684 . 1 1 68 68 GLY H H 1 8.3603 0.00539 . 1 . . . . 281 GLY HN . 17112 1 685 . 1 1 68 68 GLY HA2 H 1 4.1279 0.01 . 2 . . . . 281 GLY HA1 . 17112 1 686 . 1 1 68 68 GLY HA3 H 1 3.7983 0.01 . 2 . . . . 281 GLY HA2 . 17112 1 687 . 1 1 68 68 GLY C C 13 174.8072 0.01788 . 1 . . . . 281 GLY C . 17112 1 688 . 1 1 68 68 GLY CA C 13 45.7594 0.02841 . 1 . . . . 281 GLY CA . 17112 1 689 . 1 1 68 68 GLY N N 15 115.7541 0.01253 . 1 . . . . 281 GLY N . 17112 1 690 . 1 1 69 69 ILE H H 1 7.7672 0.00489 . 1 . . . . 282 ILE HN . 17112 1 691 . 1 1 69 69 ILE HA H 1 4.144 0.01 . 1 . . . . 282 ILE HA . 17112 1 692 . 1 1 69 69 ILE HB H 1 1.8534 0.01 . 1 . . . . 282 ILE HB . 17112 1 693 . 1 1 69 69 ILE C C 13 175.7952 0.01083 . 1 . . . . 282 ILE C . 17112 1 694 . 1 1 69 69 ILE CA C 13 61.0879 0.06296 . 1 . . . . 282 ILE CA . 17112 1 695 . 1 1 69 69 ILE CB C 13 38.2167 0.0259 . 1 . . . . 282 ILE CB . 17112 1 696 . 1 1 69 69 ILE CD1 C 13 12.7993 0.3 . 1 . . . . 282 ILE CD1 . 17112 1 697 . 1 1 69 69 ILE CG1 C 13 27.3856 0.3 . 1 . . . . 282 ILE CG1 . 17112 1 698 . 1 1 69 69 ILE CG2 C 13 17.5782 0.3 . 1 . . . . 282 ILE CG2 . 17112 1 699 . 1 1 69 69 ILE N N 15 119.8011 0.03658 . 1 . . . . 282 ILE N . 17112 1 700 . 1 1 70 70 ASN H H 1 8.5153 0.00596 . 1 . . . . 283 ASN HN . 17112 1 701 . 1 1 70 70 ASN HB2 H 1 2.7862 0.01 . 1 . . . . 283 ASN HB# . 17112 1 702 . 1 1 70 70 ASN HB3 H 1 2.7862 0.01 . 1 . . . . 283 ASN HB# . 17112 1 703 . 1 1 70 70 ASN HD21 H 1 6.9884 0.00231 . 2 . . . . 283 ASN HD21 . 17112 1 704 . 1 1 70 70 ASN HD22 H 1 7.6413 0.00225 . 2 . . . . 283 ASN HD22 . 17112 1 705 . 1 1 70 70 ASN C C 13 175.0694 0.00154 . 1 . . . . 283 ASN C . 17112 1 706 . 1 1 70 70 ASN CA C 13 53.5209 0.04494 . 1 . . . . 283 ASN CA . 17112 1 707 . 1 1 70 70 ASN CB C 13 38.7966 0.03266 . 1 . . . . 283 ASN CB . 17112 1 708 . 1 1 70 70 ASN N N 15 121.8003 0.04085 . 1 . . . . 283 ASN N . 17112 1 709 . 1 1 70 70 ASN ND2 N 15 112.6893 0.22245 . 1 . . . . 283 ASN ND2 . 17112 1 710 . 1 1 71 71 GLN H H 1 8.2251 0.0019 . 1 . . . . 284 GLN HN . 17112 1 711 . 1 1 71 71 GLN HA H 1 4.3604 0.01 . 1 . . . . 284 GLN HA . 17112 1 712 . 1 1 71 71 GLN HB2 H 1 1.9735 0.01 . 1 . . . . 284 GLN HB# . 17112 1 713 . 1 1 71 71 GLN HB3 H 1 1.9735 0.01 . 1 . . . . 284 GLN HB# . 17112 1 714 . 1 1 71 71 GLN HE21 H 1 6.8825 0.00196 . 2 . . . . 284 GLN HE21 . 17112 1 715 . 1 1 71 71 GLN HE22 H 1 7.5553 0.00293 . 2 . . . . 284 GLN HE22 . 17112 1 716 . 1 1 71 71 GLN HG2 H 1 2.1147 0.01 . 1 . . . . 284 GLN HG# . 17112 1 717 . 1 1 71 71 GLN HG3 H 1 2.1147 0.01 . 1 . . . . 284 GLN HG# . 17112 1 718 . 1 1 71 71 GLN C C 13 175.577 0.00537 . 1 . . . . 284 GLN C . 17112 1 719 . 1 1 71 71 GLN CA C 13 55.9333 0.02746 . 1 . . . . 284 GLN CA . 17112 1 720 . 1 1 71 71 GLN CB C 13 29.9145 0.01158 . 1 . . . . 284 GLN CB . 17112 1 721 . 1 1 71 71 GLN CG C 13 34.0177 0.04751 . 1 . . . . 284 GLN CG . 17112 1 722 . 1 1 71 71 GLN N N 15 120.5452 0.00943 . 1 . . . . 284 GLN N . 17112 1 723 . 1 1 71 71 GLN NE2 N 15 112.062 0.1994 . 1 . . . . 284 GLN NE2 . 17112 1 724 . 1 1 72 72 LYS H H 1 8.3833 0.00445 . 1 . . . . 285 LYS HN . 17112 1 725 . 1 1 72 72 LYS HA H 1 4.361 0.01 . 1 . . . . 285 LYS HA . 17112 1 726 . 1 1 72 72 LYS HB2 H 1 1.8013 0.01 . 1 . . . . 285 LYS HB# . 17112 1 727 . 1 1 72 72 LYS HB3 H 1 1.8013 0.01 . 1 . . . . 285 LYS HB# . 17112 1 728 . 1 1 72 72 LYS HG2 H 1 1.4598 0.01 . 1 . . . . 285 LYS HG# . 17112 1 729 . 1 1 72 72 LYS HG3 H 1 1.4598 0.01 . 1 . . . . 285 LYS HG# . 17112 1 730 . 1 1 72 72 LYS C C 13 176.0099 0.02499 . 1 . . . . 285 LYS C . 17112 1 731 . 1 1 72 72 LYS CA C 13 56.2851 0.03939 . 1 . . . . 285 LYS CA . 17112 1 732 . 1 1 72 72 LYS CB C 13 33.2371 0.04588 . 1 . . . . 285 LYS CB . 17112 1 733 . 1 1 72 72 LYS CD C 13 29.1884 0.3 . 1 . . . . 285 LYS CD . 17112 1 734 . 1 1 72 72 LYS CE C 13 42.2904 0.3 . 1 . . . . 285 LYS CE . 17112 1 735 . 1 1 72 72 LYS CG C 13 24.7016 0.3 . 1 . . . . 285 LYS CG . 17112 1 736 . 1 1 72 72 LYS N N 15 122.708 0.02886 . 1 . . . . 285 LYS N . 17112 1 737 . 1 1 73 73 VAL H H 1 8.0699 0.00263 . 1 . . . . 286 VAL HN . 17112 1 738 . 1 1 73 73 VAL HA H 1 4.449 0.01 . 1 . . . . 286 VAL HA . 17112 1 739 . 1 1 73 73 VAL HB H 1 1.9816 0.01 . 1 . . . . 286 VAL HB . 17112 1 740 . 1 1 73 73 VAL C C 13 176.0553 0.01472 . 1 . . . . 286 VAL C . 17112 1 741 . 1 1 73 73 VAL CA C 13 61.2677 0.04889 . 1 . . . . 286 VAL CA . 17112 1 742 . 1 1 73 73 VAL CB C 13 33.7281 0.07931 . 1 . . . . 286 VAL CB . 17112 1 743 . 1 1 73 73 VAL CG1 C 13 20.5896 0.3 . 1 . . . . 286 VAL CG# . 17112 1 744 . 1 1 73 73 VAL CG2 C 13 20.5896 0.3 . 1 . . . . 286 VAL CG# . 17112 1 745 . 1 1 73 73 VAL N N 15 119.8543 0.05921 . 1 . . . . 286 VAL N . 17112 1 746 . 1 1 74 74 ASP H H 1 8.5927 0.00379 . 1 . . . . 287 ASP HN . 17112 1 747 . 1 1 74 74 ASP HA H 1 4.7174 0.000758 . 1 . . . . 287 ASP HA . 17112 1 748 . 1 1 74 74 ASP HB2 H 1 2.9714 0.0014 . 2 . . . . 287 ASP HB1 . 17112 1 749 . 1 1 74 74 ASP HB3 H 1 2.7072 0.00906 . 2 . . . . 287 ASP HB2 . 17112 1 750 . 1 1 74 74 ASP C C 13 177.3531 0.01129 . 1 . . . . 287 ASP C . 17112 1 751 . 1 1 74 74 ASP CA C 13 53.5261 0.10597 . 1 . . . . 287 ASP CA . 17112 1 752 . 1 1 74 74 ASP CB C 13 41.4892 0.04774 . 1 . . . . 287 ASP CB . 17112 1 753 . 1 1 74 74 ASP N N 15 124.3365 0.02519 . 1 . . . . 287 ASP N . 17112 1 754 . 1 1 75 75 SER H H 1 8.4831 0.00531 . 1 . . . . 288 SER HN . 17112 1 755 . 1 1 75 75 SER C C 13 175.2402 0.01838 . 1 . . . . 288 SER C . 17112 1 756 . 1 1 75 75 SER CA C 13 59.5482 0.03499 . 1 . . . . 288 SER CA . 17112 1 757 . 1 1 75 75 SER CB C 13 63.4031 0.01401 . 1 . . . . 288 SER CB . 17112 1 758 . 1 1 75 75 SER N N 15 116.191 0.04717 . 1 . . . . 288 SER N . 17112 1 759 . 1 1 76 76 SER H H 1 8.4848 0.0047 . 1 . . . . 289 SER HN . 17112 1 760 . 1 1 76 76 SER HA H 1 4.5083 0.01 . 1 . . . . 289 SER HA . 17112 1 761 . 1 1 76 76 SER C C 13 175.0634 0.00738 . 1 . . . . 289 SER C . 17112 1 762 . 1 1 76 76 SER CA C 13 59.1491 0.06896 . 1 . . . . 289 SER CA . 17112 1 763 . 1 1 76 76 SER CB C 13 64.0063 0.02404 . 1 . . . . 289 SER CB . 17112 1 764 . 1 1 76 76 SER N N 15 118.0199 0.00765 . 1 . . . . 289 SER N . 17112 1 765 . 1 1 77 77 GLY H H 1 8.3242 0.00499 . 1 . . . . 290 GLY HN . 17112 1 766 . 1 1 77 77 GLY HA2 H 1 4.0525 0.01 . 2 . . . . 290 GLY HA1 . 17112 1 767 . 1 1 77 77 GLY HA3 H 1 3.7693 0.01 . 2 . . . . 290 GLY HA2 . 17112 1 768 . 1 1 77 77 GLY C C 13 173.8371 0.0218 . 1 . . . . 290 GLY C . 17112 1 769 . 1 1 77 77 GLY CA C 13 45.3809 0.0213 . 1 . . . . 290 GLY CA . 17112 1 770 . 1 1 77 77 GLY N N 15 110.5283 0.02149 . 1 . . . . 290 GLY N . 17112 1 771 . 1 1 78 78 ARG H H 1 8.0214 0.00426 . 1 . . . . 291 ARG HN . 17112 1 772 . 1 1 78 78 ARG HA H 1 4.3512 0.01 . 1 . . . . 291 ARG HA . 17112 1 773 . 1 1 78 78 ARG HB2 H 1 1.7791 0.01 . 1 . . . . 291 ARG HB# . 17112 1 774 . 1 1 78 78 ARG HB3 H 1 1.7791 0.01 . 1 . . . . 291 ARG HB# . 17112 1 775 . 1 1 78 78 ARG HG2 H 1 1.5553 0.01 . 1 . . . . 291 ARG HG# . 17112 1 776 . 1 1 78 78 ARG HG3 H 1 1.5553 0.01 . 1 . . . . 291 ARG HG# . 17112 1 777 . 1 1 78 78 ARG C C 13 175.9227 0.01112 . 1 . . . . 291 ARG C . 17112 1 778 . 1 1 78 78 ARG CA C 13 55.8403 0.01935 . 1 . . . . 291 ARG CA . 17112 1 779 . 1 1 78 78 ARG CB C 13 31.0873 0.0612 . 1 . . . . 291 ARG CB . 17112 1 780 . 1 1 78 78 ARG CD C 13 43.3718 0.3 . 1 . . . . 291 ARG CD . 17112 1 781 . 1 1 78 78 ARG CG C 13 27.3685 0.3 . 1 . . . . 291 ARG CG . 17112 1 782 . 1 1 78 78 ARG N N 15 121.0794 0.01202 . 1 . . . . 291 ARG N . 17112 1 783 . 1 1 79 79 ILE H H 1 8.31 0.00432 . 1 . . . . 292 ILE HN . 17112 1 784 . 1 1 79 79 ILE HA H 1 4.2371 0.01391 . 1 . . . . 292 ILE HA . 17112 1 785 . 1 1 79 79 ILE HB H 1 1.8133 0.00858 . 1 . . . . 292 ILE HB . 17112 1 786 . 1 1 79 79 ILE HD11 H 1 -0.1355 0.01 . 1 . . . . 292 ILE HD1# . 17112 1 787 . 1 1 79 79 ILE HD12 H 1 -0.1355 0.01 . 1 . . . . 292 ILE HD1# . 17112 1 788 . 1 1 79 79 ILE HD13 H 1 -0.1355 0.01 . 1 . . . . 292 ILE HD1# . 17112 1 789 . 1 1 79 79 ILE HG12 H 1 1.3233 0.01 . 1 . . . . 292 ILE HG1# . 17112 1 790 . 1 1 79 79 ILE HG13 H 1 1.3233 0.01 . 1 . . . . 292 ILE HG1# . 17112 1 791 . 1 1 79 79 ILE HG21 H 1 0.8552 0.00242 . 1 . . . . 292 ILE HG2# . 17112 1 792 . 1 1 79 79 ILE HG22 H 1 0.8552 0.00242 . 1 . . . . 292 ILE HG2# . 17112 1 793 . 1 1 79 79 ILE HG23 H 1 0.8552 0.00242 . 1 . . . . 292 ILE HG2# . 17112 1 794 . 1 1 79 79 ILE C C 13 176.3926 0.00349 . 1 . . . . 292 ILE C . 17112 1 795 . 1 1 79 79 ILE CA C 13 61.3088 0.10403 . 1 . . . . 292 ILE CA . 17112 1 796 . 1 1 79 79 ILE CB C 13 38.4428 0.10196 . 1 . . . . 292 ILE CB . 17112 1 797 . 1 1 79 79 ILE CD1 C 13 12.5478 0.02259 . 1 . . . . 292 ILE CD1 . 17112 1 798 . 1 1 79 79 ILE CG1 C 13 27.734 0.3 . 1 . . . . 292 ILE CG1 . 17112 1 799 . 1 1 79 79 ILE CG2 C 13 17.5972 0.3 . 1 . . . . 292 ILE CG2 . 17112 1 800 . 1 1 79 79 ILE N N 15 123.1641 0.03461 . 1 . . . . 292 ILE N . 17112 1 801 . 1 1 80 80 VAL H H 1 8.3927 0.00407 . 1 . . . . 293 VAL HN . 17112 1 802 . 1 1 80 80 VAL HA H 1 4.2452 0.00304 . 1 . . . . 293 VAL HA . 17112 1 803 . 1 1 80 80 VAL HB H 1 2.0563 0.00173 . 1 . . . . 293 VAL HB . 17112 1 804 . 1 1 80 80 VAL HG11 H 1 0.9268 0.000791 . 2 . . . . 293 VAL HG1# . 17112 1 805 . 1 1 80 80 VAL HG12 H 1 0.9268 0.000791 . 2 . . . . 293 VAL HG1# . 17112 1 806 . 1 1 80 80 VAL HG13 H 1 0.9268 0.000791 . 2 . . . . 293 VAL HG1# . 17112 1 807 . 1 1 80 80 VAL HG21 H 1 0.9537 0.00647 . 2 . . . . 293 VAL HG2# . 17112 1 808 . 1 1 80 80 VAL HG22 H 1 0.9537 0.00647 . 2 . . . . 293 VAL HG2# . 17112 1 809 . 1 1 80 80 VAL HG23 H 1 0.9537 0.00647 . 2 . . . . 293 VAL HG2# . 17112 1 810 . 1 1 80 80 VAL C C 13 176.0823 0.07927 . 1 . . . . 293 VAL C . 17112 1 811 . 1 1 80 80 VAL CA C 13 62.1723 0.08073 . 1 . . . . 293 VAL CA . 17112 1 812 . 1 1 80 80 VAL CB C 13 33.0252 0.08588 . 1 . . . . 293 VAL CB . 17112 1 813 . 1 1 80 80 VAL CG1 C 13 20.887 0.3 . 1 . . . . 293 VAL CG# . 17112 1 814 . 1 1 80 80 VAL CG2 C 13 20.887 0.3 . 1 . . . . 293 VAL CG# . 17112 1 815 . 1 1 80 80 VAL N N 15 126.3066 0.02764 . 1 . . . . 293 VAL N . 17112 1 816 . 1 1 81 81 THR H H 1 8.3002 0.00466 . 1 . . . . 294 THR HN . 17112 1 817 . 1 1 81 81 THR HA H 1 4.4376 0.01 . 1 . . . . 294 THR HA . 17112 1 818 . 1 1 81 81 THR HG21 H 1 1.3427 0.01 . 1 . . . . 294 THR HG2# . 17112 1 819 . 1 1 81 81 THR HG22 H 1 1.3427 0.01 . 1 . . . . 294 THR HG2# . 17112 1 820 . 1 1 81 81 THR HG23 H 1 1.3427 0.01 . 1 . . . . 294 THR HG2# . 17112 1 821 . 1 1 81 81 THR C C 13 173.5452 0.00599 . 1 . . . . 294 THR C . 17112 1 822 . 1 1 81 81 THR CA C 13 61.3847 0.06424 . 1 . . . . 294 THR CA . 17112 1 823 . 1 1 81 81 THR CB C 13 70.0354 0.03206 . 1 . . . . 294 THR CB . 17112 1 824 . 1 1 81 81 THR CG2 C 13 21.0524 0.20598 . 1 . . . . 294 THR CG2 . 17112 1 825 . 1 1 81 81 THR N N 15 118.025 0.01354 . 1 . . . . 294 THR N . 17112 1 826 . 1 1 82 82 ASP H H 1 7.9479 0.0039 . 1 . . . . 295 ASP HN . 17112 1 827 . 1 1 82 82 ASP HA H 1 4.411 0.00332 . 1 . . . . 295 ASP HA . 17112 1 828 . 1 1 82 82 ASP HB2 H 1 2.673 0.01 . 2 . . . . 295 ASP HB1 . 17112 1 829 . 1 1 82 82 ASP HB3 H 1 2.6032 0.02411 . 2 . . . . 295 ASP HB2 . 17112 1 830 . 1 1 82 82 ASP C C 13 180.8336 0.1 . 1 . . . . 295 ASP C . 17112 1 831 . 1 1 82 82 ASP CA C 13 56.0321 0.01643 . 1 . . . . 295 ASP CA . 17112 1 832 . 1 1 82 82 ASP CB C 13 42.333 0.02685 . 1 . . . . 295 ASP CB . 17112 1 833 . 1 1 82 82 ASP N N 15 128.093 0.0163 . 1 . . . . 295 ASP N . 17112 1 stop_ save_